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 1i32_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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 P HA 0.339 nan 4.420 nan 0.000 0.264 2 P C -0.151 177.124 177.300 -0.041 0.000 1.193 2 P CA 0.082 63.153 63.100 -0.048 0.000 0.763 2 P CB 0.346 32.022 31.700 -0.041 0.000 0.810 3 I N 3.451 123.971 120.570 -0.083 0.000 2.587 3 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 3 I C 0.907 177.007 176.117 -0.029 0.000 1.134 3 I CA -0.133 61.108 61.300 -0.098 0.000 1.410 3 I CB 0.198 38.051 38.000 -0.245 0.000 1.392 3 I HN 0.069 nan 8.210 nan 0.000 0.545 4 K N 7.359 127.796 120.400 0.061 0.000 2.310 4 K HA 0.329 4.649 4.320 -0.000 0.000 0.290 4 K C -0.425 176.231 176.600 0.092 0.000 1.077 4 K CA -0.219 56.117 56.287 0.082 0.000 0.922 4 K CB 0.946 33.502 32.500 0.093 0.000 1.057 4 K HN 0.518 nan 8.250 nan 0.000 0.479 5 V N -0.880 119.059 119.914 0.041 0.000 2.914 5 V HA 0.951 5.070 4.120 -0.000 0.000 0.314 5 V C 0.050 176.126 176.094 -0.030 0.000 1.084 5 V CA -0.963 61.334 62.300 -0.005 0.000 0.963 5 V CB 2.136 33.947 31.823 -0.020 0.000 1.025 5 V HN 0.653 nan 8.190 nan 0.000 0.432 6 G N 3.613 112.314 108.800 -0.165 0.000 2.643 6 G HA2 0.674 4.634 3.960 -0.000 0.000 0.305 6 G HA3 0.674 4.634 3.960 -0.000 0.000 0.305 6 G C -1.113 173.724 174.900 -0.106 0.000 1.387 6 G CA -0.721 44.309 45.100 -0.117 0.000 0.982 6 G HN 0.681 nan 8.290 nan 0.000 0.501 7 I N 2.048 122.656 120.570 0.063 0.000 2.321 7 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 7 I C -0.435 175.800 176.117 0.197 0.000 0.998 7 I CA -1.016 60.339 61.300 0.092 0.000 1.227 7 I CB 1.327 39.407 38.000 0.133 0.000 1.368 7 I HN 0.389 nan 8.210 nan 0.000 0.466 8 N N 4.881 123.704 118.700 0.206 0.000 2.457 8 N HA 0.568 5.308 4.740 -0.000 0.000 0.250 8 N C -0.113 175.558 175.510 0.268 0.000 0.982 8 N CA 0.195 53.429 53.050 0.306 0.000 0.941 8 N CB 1.009 39.742 38.487 0.411 0.000 1.120 8 N HN 0.878 nan 8.380 nan 0.000 0.505 9 G N 2.865 111.816 108.800 0.252 0.000 3.383 9 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.685 9 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.685 9 G C -0.815 174.231 174.900 0.244 0.000 1.104 9 G CA -0.783 44.456 45.100 0.233 0.000 0.957 9 G HN 0.475 nan 8.290 nan 0.000 0.461 10 F N 3.701 123.649 119.950 -0.004 0.000 2.975 10 F HA 0.527 5.054 4.527 -0.000 0.000 0.311 10 F C 1.257 177.048 175.800 -0.016 0.000 1.239 10 F CA -0.077 57.855 58.000 -0.114 0.000 1.282 10 F CB 0.106 38.850 39.000 -0.426 0.000 1.071 10 F HN 0.682 nan 8.300 nan 0.000 0.516 11 G N 0.481 109.283 108.800 0.003 0.000 2.582 11 G HA2 0.111 4.071 3.960 -0.000 0.000 0.232 11 G HA3 0.111 4.071 3.960 -0.000 0.000 0.232 11 G C 1.180 176.030 174.900 -0.083 0.000 1.458 11 G CA -0.291 44.814 45.100 0.008 0.000 1.062 11 G HN 0.078 nan 8.290 nan 0.000 0.566 12 R N -0.765 119.736 120.500 0.002 0.000 2.083 12 R HA -0.086 4.254 4.340 -0.000 0.000 0.237 12 R C 2.528 178.830 176.300 0.004 0.000 1.137 12 R CA 0.938 57.047 56.100 0.016 0.000 0.951 12 R CB -0.861 29.488 30.300 0.081 0.000 0.851 12 R HN 0.477 nan 8.270 nan 0.000 0.434 13 I N -0.466 120.124 120.570 0.035 0.000 2.142 13 I HA -0.143 4.027 4.170 -0.000 0.000 0.240 13 I C 2.439 178.558 176.117 0.004 0.000 1.078 13 I CA 1.633 62.971 61.300 0.064 0.000 1.343 13 I CB -1.910 36.155 38.000 0.108 0.000 1.046 13 I HN 0.196 nan 8.210 nan 0.000 0.405 14 G N 1.121 109.902 108.800 -0.032 0.000 2.514 14 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 14 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 14 G C 1.898 176.667 174.900 -0.219 0.000 1.198 14 G CA 0.588 45.656 45.100 -0.054 0.000 0.780 14 G HN 0.303 nan 8.290 nan 0.000 0.565 15 R N -0.783 119.365 120.500 -0.586 0.000 2.083 15 R HA -0.049 4.291 4.340 -0.000 0.000 0.237 15 R C 2.781 178.996 176.300 -0.142 0.000 1.137 15 R CA 1.476 57.207 56.100 -0.615 0.000 0.951 15 R CB -0.438 29.506 30.300 -0.594 0.000 0.851 15 R HN 0.280 nan 8.270 nan 0.000 0.434 16 M N 0.295 119.836 119.600 -0.098 0.000 2.082 16 M HA -0.171 4.309 4.480 -0.000 0.000 0.258 16 M C 2.439 178.652 176.300 -0.144 0.000 1.069 16 M CA 1.522 56.782 55.300 -0.067 0.000 1.102 16 M CB -0.841 31.756 32.600 -0.005 0.000 1.336 16 M HN 0.009 nan 8.290 nan 0.000 0.404 17 V N -0.177 119.679 119.914 -0.097 0.000 2.287 17 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 17 V C 2.221 178.254 176.094 -0.101 0.000 1.053 17 V CA 1.905 64.127 62.300 -0.130 0.000 1.027 17 V CB -0.919 30.870 31.823 -0.057 0.000 0.646 17 V HN 0.283 nan 8.190 nan 0.000 0.447 18 F N 0.995 120.870 119.950 -0.125 0.000 2.095 18 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 18 F C 2.567 178.272 175.800 -0.159 0.000 1.104 18 F CA 1.988 59.942 58.000 -0.076 0.000 1.232 18 F CB -0.525 38.545 39.000 0.117 0.000 0.987 18 F HN 0.180 nan 8.300 nan 0.000 0.475 19 Q N -0.081 119.621 119.800 -0.163 0.000 2.135 19 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 19 Q C 2.441 178.207 176.000 -0.389 0.000 0.981 19 Q CA 1.526 57.202 55.803 -0.211 0.000 0.856 19 Q CB -0.585 28.188 28.738 0.058 0.000 0.902 19 Q HN 0.538 nan 8.270 nan 0.000 0.425 20 A N 0.962 123.453 122.820 -0.549 0.000 1.933 20 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 20 A C 2.027 179.210 177.584 -0.669 0.000 1.175 20 A CA 1.129 52.640 52.037 -0.876 0.000 0.628 20 A CB -0.591 17.772 19.000 -1.063 0.000 0.814 20 A HN 0.300 nan 8.150 nan 0.000 0.444 21 I N -0.529 119.716 120.570 -0.541 0.000 2.142 21 I HA -0.325 3.845 4.170 -0.000 0.000 0.240 21 I C 2.517 178.335 176.117 -0.498 0.000 1.078 21 I CA 1.339 62.358 61.300 -0.469 0.000 1.343 21 I CB -0.642 37.105 38.000 -0.421 0.000 1.046 21 I HN 0.380 nan 8.210 nan 0.000 0.405 22 C N 0.437 119.316 119.300 -0.702 0.000 2.429 22 C HA -0.191 4.269 4.460 -0.000 0.000 0.277 22 C C 2.567 177.294 174.990 -0.439 0.000 1.262 22 C CA 1.064 59.605 59.018 -0.795 0.000 1.733 22 C CB -1.121 25.691 27.740 -1.546 0.000 2.010 22 C HN 0.561 nan 8.230 nan 0.000 0.483 23 D N 0.272 120.526 120.400 -0.244 0.000 2.149 23 D HA -0.161 4.478 4.640 -0.000 0.000 0.198 23 D C 2.130 178.439 176.300 0.015 0.000 0.990 23 D CA 1.242 55.282 54.000 0.067 0.000 0.839 23 D CB -0.187 40.722 40.800 0.181 0.000 0.948 23 D HN 0.561 nan 8.370 nan 0.000 0.460 24 Q N -0.915 118.817 119.800 -0.114 0.000 2.482 24 Q HA 0.147 4.487 4.340 -0.000 0.000 0.209 24 Q C 1.120 177.069 176.000 -0.085 0.000 0.961 24 Q CA 0.475 56.232 55.803 -0.076 0.000 0.945 24 Q CB 0.432 29.087 28.738 -0.138 0.000 1.012 24 Q HN 0.410 nan 8.270 nan 0.000 0.515 25 G N 0.897 109.628 108.800 -0.114 0.000 2.198 25 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 25 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 25 G C 0.370 175.189 174.900 -0.135 0.000 1.025 25 G CA 0.093 45.129 45.100 -0.106 0.000 0.769 25 G HN 0.261 nan 8.290 nan 0.000 0.507 26 L N -0.420 120.691 121.223 -0.186 0.000 2.375 26 L HA 0.424 4.764 4.340 -0.000 0.000 0.215 26 L C 1.694 178.430 176.870 -0.222 0.000 1.108 26 L CA -0.082 54.646 54.840 -0.186 0.000 0.830 26 L CB -0.274 41.666 42.059 -0.199 0.000 0.959 26 L HN 0.479 nan 8.230 nan 0.000 0.457 27 I N 0.724 121.130 120.570 -0.274 0.000 2.828 27 I HA 0.283 4.452 4.170 -0.000 0.000 0.292 27 I C 1.339 177.264 176.117 -0.320 0.000 1.206 27 I CA 1.130 62.239 61.300 -0.318 0.000 1.420 27 I CB -0.325 37.475 38.000 -0.334 0.000 1.368 27 I HN 0.421 nan 8.210 nan 0.000 0.556 28 G N 4.273 112.775 108.800 -0.496 0.000 4.677 28 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.215 28 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.215 28 G C 0.917 175.691 174.900 -0.209 0.000 1.506 28 G CA 0.831 45.684 45.100 -0.410 0.000 1.016 28 G HN 0.903 nan 8.290 nan 0.000 0.653 29 T N -1.021 113.446 114.554 -0.145 0.000 2.588 29 T HA 0.048 4.398 4.350 -0.000 0.000 0.261 29 T C 1.868 176.506 174.700 -0.103 0.000 1.069 29 T CA 2.087 64.129 62.100 -0.097 0.000 1.172 29 T CB -0.308 68.513 68.868 -0.078 0.000 0.863 29 T HN 0.428 nan 8.240 nan 0.000 0.408 30 E N 0.821 120.947 120.200 -0.122 0.000 2.075 30 E HA 0.302 4.652 4.350 -0.000 0.000 0.190 30 E C 0.804 177.320 176.600 -0.141 0.000 0.969 30 E CA 0.405 56.733 56.400 -0.121 0.000 0.815 30 E CB 0.208 29.835 29.700 -0.122 0.000 0.776 30 E HN 0.569 nan 8.360 nan 0.000 0.457 31 I N 1.519 121.986 120.570 -0.172 0.000 2.465 31 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 31 I C -0.410 175.589 176.117 -0.196 0.000 1.014 31 I CA -0.691 60.509 61.300 -0.167 0.000 1.093 31 I CB 1.971 39.869 38.000 -0.169 0.000 1.267 31 I HN -0.220 nan 8.210 nan 0.000 0.431 32 D N 6.648 126.981 120.400 -0.112 0.000 2.473 32 D HA 0.186 4.826 4.640 -0.000 0.000 0.226 32 D C -0.656 175.707 176.300 0.105 0.000 1.089 32 D CA -0.354 53.617 54.000 -0.048 0.000 0.883 32 D CB 1.439 42.272 40.800 0.055 0.000 1.029 32 D HN 0.099 nan 8.370 nan 0.000 0.517 33 V N 5.434 125.460 119.914 0.187 0.000 2.302 33 V HA -0.018 4.102 4.120 -0.000 0.000 0.244 33 V C 1.922 178.154 176.094 0.230 0.000 1.160 33 V CA -0.277 62.154 62.300 0.219 0.000 1.127 33 V CB 0.558 32.584 31.823 0.338 0.000 1.253 33 V HN 0.420 nan 8.190 nan 0.000 0.496 34 V N 3.432 123.444 119.914 0.164 0.000 2.332 34 V HA -0.059 4.061 4.120 -0.000 0.000 0.248 34 V C 1.091 177.229 176.094 0.072 0.000 1.055 34 V CA 1.970 64.344 62.300 0.124 0.000 1.038 34 V CB -0.566 31.335 31.823 0.130 0.000 0.651 34 V HN 0.956 nan 8.190 nan 0.000 0.450 35 A N -1.106 121.760 122.820 0.076 0.000 2.599 35 A HA 0.637 4.957 4.320 -0.000 0.000 0.294 35 A C -1.108 176.461 177.584 -0.026 0.000 1.055 35 A CA -0.005 52.037 52.037 0.009 0.000 0.683 35 A CB 1.524 20.557 19.000 0.055 0.000 1.278 35 A HN 0.731 nan 8.150 nan 0.000 0.412 36 V N -0.701 119.093 119.914 -0.200 0.000 2.628 36 V HA 0.905 5.025 4.120 -0.000 0.000 0.306 36 V C -0.470 175.519 176.094 -0.174 0.000 1.045 36 V CA -0.784 61.338 62.300 -0.297 0.000 0.905 36 V CB 1.260 32.525 31.823 -0.931 0.000 0.997 36 V HN 0.968 nan 8.190 nan 0.000 0.436 37 V N 3.640 123.541 119.914 -0.021 0.000 2.495 37 V HA 0.726 4.846 4.120 -0.000 0.000 0.298 37 V C -0.453 175.701 176.094 0.098 0.000 1.031 37 V CA -0.083 62.237 62.300 0.034 0.000 0.871 37 V CB 1.371 33.236 31.823 0.071 0.000 0.988 37 V HN 1.138 nan 8.190 nan 0.000 0.432 38 D N 2.547 123.026 120.400 0.132 0.000 2.692 38 D HA 0.296 4.936 4.640 -0.000 0.000 0.290 38 D C 0.663 177.081 176.300 0.198 0.000 1.281 38 D CA -0.559 53.568 54.000 0.212 0.000 0.804 38 D CB 2.064 43.055 40.800 0.320 0.000 1.331 38 D HN 0.263 nan 8.370 nan 0.000 0.432 39 M N -0.072 119.646 119.600 0.196 0.000 2.267 39 M HA -0.063 4.416 4.480 -0.000 0.000 0.263 39 M C 1.117 177.495 176.300 0.131 0.000 1.063 39 M CA 1.199 56.584 55.300 0.142 0.000 1.090 39 M CB -0.946 31.730 32.600 0.128 0.000 1.392 39 M HN 0.179 nan 8.290 nan 0.000 0.422 40 S N 0.053 115.870 115.700 0.196 0.000 2.532 40 S HA 0.414 4.884 4.470 -0.000 0.000 0.301 40 S C 0.625 175.322 174.600 0.162 0.000 1.083 40 S CA -0.550 57.723 58.200 0.121 0.000 1.025 40 S CB 1.546 64.776 63.200 0.051 0.000 1.056 40 S HN 0.399 nan 8.310 nan 0.000 0.494 41 T N 0.355 114.931 114.554 0.036 0.000 3.182 41 T HA 0.280 4.630 4.350 -0.000 0.000 0.277 41 T C 0.192 174.840 174.700 -0.086 0.000 1.013 41 T CA -0.484 61.651 62.100 0.058 0.000 0.900 41 T CB -0.476 68.418 68.868 0.042 0.000 1.098 41 T HN 0.474 nan 8.240 nan 0.000 0.543 42 N N 1.943 120.479 118.700 -0.274 0.000 2.434 42 N HA 0.274 5.014 4.740 -0.000 0.000 0.273 42 N C 1.386 176.659 175.510 -0.395 0.000 1.210 42 N CA 0.264 53.152 53.050 -0.270 0.000 0.992 42 N CB 0.846 39.199 38.487 -0.224 0.000 1.355 42 N HN 0.471 nan 8.380 nan 0.000 0.495 43 A N 3.975 126.719 122.820 -0.128 0.000 1.972 43 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 43 A C 1.890 179.519 177.584 0.076 0.000 1.169 43 A CA 1.171 53.232 52.037 0.040 0.000 0.635 43 A CB -0.198 18.858 19.000 0.093 0.000 0.810 43 A HN 0.765 nan 8.150 nan 0.000 0.446 44 E N -1.534 118.697 120.200 0.050 0.000 2.058 44 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 44 E C 1.900 178.610 176.600 0.185 0.000 0.997 44 E CA 1.580 58.048 56.400 0.113 0.000 0.801 44 E CB -0.352 29.398 29.700 0.084 0.000 0.746 44 E HN 0.787 nan 8.360 nan 0.000 0.450 45 Y N 0.624 120.912 120.300 -0.020 0.000 2.224 45 Y HA -0.220 4.330 4.550 -0.000 0.000 0.289 45 Y C 1.878 177.925 175.900 0.246 0.000 1.146 45 Y CA 1.192 59.329 58.100 0.061 0.000 1.182 45 Y CB -0.238 38.169 38.460 -0.088 0.000 0.983 45 Y HN -0.062 nan 8.280 nan 0.000 0.524 46 F N -0.175 119.880 119.950 0.176 0.000 2.134 46 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 46 F C 2.639 178.530 175.800 0.152 0.000 1.097 46 F CA 0.840 58.938 58.000 0.164 0.000 1.264 46 F CB -1.587 37.558 39.000 0.242 0.000 1.001 46 F HN 0.123 nan 8.300 nan 0.000 0.479 47 A N -0.257 122.771 122.820 0.348 0.000 1.873 47 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 47 A C 2.174 179.885 177.584 0.211 0.000 1.193 47 A CA 1.910 54.107 52.037 0.266 0.000 0.629 47 A CB -1.753 17.381 19.000 0.224 0.000 0.826 47 A HN 0.462 nan 8.150 nan 0.000 0.447 48 Y N 0.635 121.005 120.300 0.117 0.000 2.102 48 Y HA -0.315 4.235 4.550 -0.000 0.000 0.280 48 Y C 2.459 178.421 175.900 0.103 0.000 1.178 48 Y CA 2.505 60.688 58.100 0.139 0.000 1.146 48 Y CB -0.603 37.921 38.460 0.107 0.000 0.968 48 Y HN 0.476 nan 8.280 nan 0.000 0.504 49 Q N -0.747 118.951 119.800 -0.170 0.000 2.167 49 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 49 Q C 2.298 178.237 176.000 -0.101 0.000 0.970 49 Q CA 1.784 57.447 55.803 -0.234 0.000 0.855 49 Q CB -0.124 28.534 28.738 -0.134 0.000 0.911 49 Q HN 0.584 nan 8.270 nan 0.000 0.438 50 M N -0.306 119.309 119.600 0.025 0.000 2.334 50 M HA -0.072 4.407 4.480 -0.000 0.000 0.266 50 M C 1.539 177.822 176.300 -0.029 0.000 1.082 50 M CA 1.084 56.439 55.300 0.092 0.000 1.141 50 M CB 0.235 33.000 32.600 0.276 0.000 1.380 50 M HN -0.036 nan 8.290 nan 0.000 0.440 51 K N -0.640 119.667 120.400 -0.155 0.000 2.418 51 K HA 0.011 4.331 4.320 -0.000 0.000 0.195 51 K C -0.244 175.917 176.600 -0.732 0.000 1.035 51 K CA 0.625 56.663 56.287 -0.415 0.000 1.003 51 K CB 0.229 32.457 32.500 -0.453 0.000 0.793 51 K HN 0.335 nan 8.250 nan 0.000 0.494 52 H N 0.246 119.205 119.070 -0.184 0.000 3.092 52 H HA 0.176 4.732 4.556 -0.000 0.000 0.308 52 H C -1.416 173.817 175.328 -0.158 0.000 1.047 52 H CA -0.585 55.348 56.048 -0.190 0.000 1.466 52 H CB 1.139 30.723 29.762 -0.297 0.000 1.597 52 H HN 0.021 nan 8.280 nan 0.000 0.512 53 D N 2.312 122.722 120.400 0.016 0.000 2.425 53 D HA 0.126 4.766 4.640 -0.000 0.000 0.240 53 D C 0.786 177.097 176.300 0.019 0.000 1.080 53 D CA -0.375 53.648 54.000 0.038 0.000 0.836 53 D CB 1.831 42.696 40.800 0.107 0.000 1.125 53 D HN 0.367 nan 8.370 nan 0.000 0.525 54 T N 2.148 116.710 114.554 0.015 0.000 2.685 54 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 54 T C 1.786 176.446 174.700 -0.066 0.000 1.034 54 T CA 1.182 63.278 62.100 -0.006 0.000 1.149 54 T CB 0.282 69.160 68.868 0.016 0.000 0.860 54 T HN 0.314 nan 8.240 nan 0.000 0.449 55 V N -0.054 119.782 119.914 -0.131 0.000 2.672 55 V HA 0.024 4.143 4.120 -0.000 0.000 0.242 55 V C 1.963 177.798 176.094 -0.432 0.000 1.059 55 V CA 0.903 63.014 62.300 -0.315 0.000 1.081 55 V CB -0.296 31.241 31.823 -0.477 0.000 0.752 55 V HN 0.517 nan 8.190 nan 0.000 0.472 56 H N 0.093 119.112 119.070 -0.085 0.000 2.539 56 H HA 0.386 4.942 4.556 -0.000 0.000 0.269 56 H C 1.436 176.665 175.328 -0.165 0.000 0.980 56 H CA 0.871 56.807 56.048 -0.185 0.000 1.152 56 H CB 0.370 30.031 29.762 -0.168 0.000 1.407 56 H HN 0.484 nan 8.280 nan 0.000 0.564 57 G N 1.482 110.261 108.800 -0.034 0.000 2.525 57 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 57 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 57 G C -0.198 174.674 174.900 -0.046 0.000 1.238 57 G CA -0.217 44.856 45.100 -0.045 0.000 0.926 57 G HN 0.397 nan 8.290 nan 0.000 0.574 58 R N 1.899 122.351 120.500 -0.079 0.000 2.428 58 R HA 0.618 4.958 4.340 -0.000 0.000 0.294 58 R C -1.654 174.540 176.300 -0.176 0.000 1.000 58 R CA -1.040 54.978 56.100 -0.137 0.000 0.960 58 R CB 0.976 31.202 30.300 -0.123 0.000 1.076 58 R HN 0.604 nan 8.270 nan 0.000 0.475 59 P HA 0.097 nan 4.420 nan 0.000 0.274 59 P C -0.780 176.218 177.300 -0.503 0.000 1.231 59 P CA -0.298 62.472 63.100 -0.551 0.000 0.790 59 P CB 0.934 31.985 31.700 -1.082 0.000 0.951 60 K N 1.012 121.180 120.400 -0.387 0.000 2.459 60 K HA 0.062 4.382 4.320 -0.000 0.000 0.193 60 K C 0.754 177.302 176.600 -0.087 0.000 1.030 60 K CA 0.596 56.802 56.287 -0.135 0.000 1.026 60 K CB -0.555 31.967 32.500 0.037 0.000 0.809 60 K HN 0.613 nan 8.250 nan 0.000 0.504 61 Y N -0.630 119.672 120.300 0.003 0.000 2.621 61 Y HA 0.504 5.054 4.550 -0.000 0.000 0.334 61 Y C 0.350 176.257 175.900 0.012 0.000 1.074 61 Y CA -1.716 56.386 58.100 0.002 0.000 1.149 61 Y CB 0.073 38.526 38.460 -0.012 0.000 1.302 61 Y HN -0.142 nan 8.280 nan 0.000 0.501 62 T N -0.273 114.395 114.554 0.189 0.000 2.845 62 T HA 0.664 5.014 4.350 -0.000 0.000 0.288 62 T C -0.762 174.071 174.700 0.223 0.000 0.980 62 T CA -0.650 61.525 62.100 0.126 0.000 1.071 62 T CB 0.999 69.927 68.868 0.099 0.000 0.941 62 T HN 0.623 nan 8.240 nan 0.000 0.487 63 V N 2.949 122.963 119.914 0.166 0.000 2.483 63 V HA 0.625 4.745 4.120 -0.000 0.000 0.297 63 V C -0.192 175.994 176.094 0.153 0.000 1.027 63 V CA -0.754 61.674 62.300 0.212 0.000 0.855 63 V CB 1.374 33.348 31.823 0.253 0.000 0.995 63 V HN 1.083 nan 8.190 nan 0.000 0.424 64 E N 3.156 123.447 120.200 0.152 0.000 2.367 64 E HA 0.826 5.175 4.350 -0.000 0.000 0.273 64 E C -1.205 175.468 176.600 0.122 0.000 0.903 64 E CA -0.848 55.626 56.400 0.122 0.000 0.764 64 E CB 2.520 32.277 29.700 0.096 0.000 1.252 64 E HN 0.807 nan 8.360 nan 0.000 0.446 65 A N 2.571 125.455 122.820 0.107 0.000 2.303 65 A HA 0.646 4.966 4.320 -0.000 0.000 0.320 65 A C -0.499 177.125 177.584 0.067 0.000 1.192 65 A CA -0.469 51.625 52.037 0.095 0.000 0.821 65 A CB 0.832 19.894 19.000 0.102 0.000 1.188 65 A HN 0.491 nan 8.150 nan 0.000 0.492 66 V N -0.145 119.801 119.914 0.053 0.000 3.164 66 V HA 0.724 4.844 4.120 -0.000 0.000 0.313 66 V C -0.644 175.465 176.094 0.025 0.000 1.188 66 V CA -1.229 61.093 62.300 0.036 0.000 1.058 66 V CB 1.691 33.532 31.823 0.031 0.000 1.110 66 V HN 0.765 nan 8.190 nan 0.000 0.453 67 K N 0.882 121.292 120.400 0.017 0.000 2.182 67 K HA 0.456 4.775 4.320 -0.000 0.000 0.262 67 K C 1.161 177.764 176.600 0.005 0.000 0.957 67 K CA 0.182 56.475 56.287 0.010 0.000 0.842 67 K CB 1.861 34.366 32.500 0.008 0.000 1.099 67 K HN 0.909 nan 8.250 nan 0.000 0.438 68 S N 0.799 116.500 115.700 0.001 0.000 2.382 68 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 68 S C 0.687 175.286 174.600 -0.002 0.000 1.027 68 S CA 0.614 58.812 58.200 -0.003 0.000 0.991 68 S CB 0.059 63.255 63.200 -0.007 0.000 0.823 68 S HN 0.388 nan 8.310 nan 0.000 0.469 69 S N 1.917 117.616 115.700 -0.001 0.000 2.541 69 S HA 0.501 4.971 4.470 -0.000 0.000 0.280 69 S C -2.423 172.178 174.600 0.001 0.000 1.112 69 S CA -1.286 56.913 58.200 -0.001 0.000 0.925 69 S CB 2.271 65.470 63.200 -0.002 0.000 1.067 69 S HN 0.156 nan 8.310 nan 0.000 0.479 70 P HA -0.030 nan 4.420 nan 0.000 0.236 70 P C 0.638 177.939 177.300 0.002 0.000 1.172 70 P CA 0.744 63.846 63.100 0.003 0.000 0.759 70 P CB 0.000 31.702 31.700 0.004 0.000 0.843 71 S N -0.106 115.594 115.700 -0.000 0.000 2.421 71 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 71 S C 1.236 175.834 174.600 -0.003 0.000 1.035 71 S CA 0.139 58.338 58.200 -0.002 0.000 0.953 71 S CB -1.010 62.188 63.200 -0.003 0.000 0.810 71 S HN 0.196 nan 8.310 nan 0.000 0.497 72 V N 3.437 123.349 119.914 -0.003 0.000 2.617 72 V HA 0.080 4.200 4.120 -0.000 0.000 0.304 72 V C 1.615 177.707 176.094 -0.004 0.000 1.040 72 V CA -0.156 62.141 62.300 -0.004 0.000 1.149 72 V CB 0.497 32.317 31.823 -0.004 0.000 0.914 72 V HN 0.438 nan 8.190 nan 0.000 0.487 73 E N 4.235 124.431 120.200 -0.007 0.000 2.072 73 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 73 E C 0.864 177.460 176.600 -0.008 0.000 0.985 73 E CA 1.541 57.937 56.400 -0.007 0.000 0.801 73 E CB -0.533 29.160 29.700 -0.011 0.000 0.750 73 E HN 1.032 nan 8.360 nan 0.000 0.452 74 T N -1.329 113.219 114.554 -0.011 0.000 2.824 74 T HA 0.724 5.074 4.350 -0.000 0.000 0.282 74 T C -0.084 174.612 174.700 -0.008 0.000 0.993 74 T CA -0.410 61.683 62.100 -0.011 0.000 0.967 74 T CB 1.875 70.728 68.868 -0.024 0.000 0.960 74 T HN 0.368 nan 8.240 nan 0.000 0.441 75 A N 3.280 126.101 122.820 0.002 0.000 2.591 75 A HA 0.265 4.585 4.320 -0.000 0.000 0.244 75 A C 1.068 178.655 177.584 0.006 0.000 1.031 75 A CA 0.329 52.373 52.037 0.011 0.000 0.767 75 A CB -0.200 18.816 19.000 0.027 0.000 0.942 75 A HN 0.970 nan 8.150 nan 0.000 0.514 76 D N 0.995 121.402 120.400 0.010 0.000 2.513 76 D HA 0.243 4.883 4.640 -0.000 0.000 0.222 76 D C -0.421 175.891 176.300 0.021 0.000 1.210 76 D CA 0.009 54.017 54.000 0.013 0.000 0.825 76 D CB -0.133 40.669 40.800 0.003 0.000 1.037 76 D HN 0.174 nan 8.370 nan 0.000 0.506 77 V N 1.045 120.973 119.914 0.024 0.000 2.638 77 V HA 0.359 4.479 4.120 -0.000 0.000 0.306 77 V C -0.864 175.252 176.094 0.037 0.000 1.052 77 V CA -0.909 61.400 62.300 0.014 0.000 0.885 77 V CB 2.287 34.109 31.823 -0.001 0.000 0.999 77 V HN 0.005 nan 8.190 nan 0.000 0.424 78 L N 5.022 126.262 121.223 0.029 0.000 2.295 78 L HA 0.651 4.991 4.340 -0.000 0.000 0.285 78 L C -0.313 176.604 176.870 0.079 0.000 1.035 78 L CA 0.012 54.895 54.840 0.072 0.000 0.806 78 L CB 1.858 43.944 42.059 0.045 0.000 1.214 78 L HN 0.483 nan 8.230 nan 0.000 0.426 79 V N 5.301 125.285 119.914 0.115 0.000 2.376 79 V HA 0.451 4.570 4.120 -0.000 0.000 0.287 79 V C -0.475 175.721 176.094 0.170 0.000 1.015 79 V CA -0.707 61.661 62.300 0.114 0.000 0.834 79 V CB 1.714 33.585 31.823 0.080 0.000 1.001 79 V HN 0.402 nan 8.190 nan 0.000 0.428 80 V N 5.195 125.230 119.914 0.202 0.000 2.378 80 V HA 0.461 4.580 4.120 -0.000 0.000 0.288 80 V C 0.497 176.678 176.094 0.144 0.000 1.016 80 V CA -0.650 61.768 62.300 0.197 0.000 0.840 80 V CB 1.298 33.223 31.823 0.170 0.000 0.994 80 V HN 0.982 nan 8.190 nan 0.000 0.431 81 N N 4.504 123.287 118.700 0.138 0.000 2.727 81 N HA -0.229 4.510 4.740 -0.000 0.000 0.249 81 N C 1.217 176.787 175.510 0.100 0.000 1.048 81 N CA 1.604 54.716 53.050 0.104 0.000 0.714 81 N CB -1.013 37.513 38.487 0.065 0.000 0.959 81 N HN 1.414 nan 8.380 nan 0.000 0.544 82 G N -1.364 107.500 108.800 0.106 0.000 2.299 82 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.237 82 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.237 82 G C -0.010 174.959 174.900 0.114 0.000 1.027 82 G CA 0.703 45.859 45.100 0.093 0.000 0.619 82 G HN 0.828 nan 8.290 nan 0.000 0.513 83 H N 1.799 120.894 119.070 0.041 0.000 2.732 83 H HA 0.661 5.217 4.556 -0.000 0.000 0.351 83 H C 0.789 176.154 175.328 0.062 0.000 1.090 83 H CA 0.068 56.142 56.048 0.043 0.000 1.431 83 H CB 0.379 30.162 29.762 0.035 0.000 1.447 83 H HN 0.349 nan 8.280 nan 0.000 0.582 84 R N 4.411 124.628 120.500 -0.473 0.000 2.312 84 R HA 0.335 4.675 4.340 -0.000 0.000 0.311 84 R C -0.833 175.274 176.300 -0.322 0.000 1.004 84 R CA -0.867 55.065 56.100 -0.280 0.000 0.902 84 R CB 0.857 31.042 30.300 -0.191 0.000 1.073 84 R HN 0.499 nan 8.270 nan 0.000 0.457 85 I N 3.293 123.793 120.570 -0.116 0.000 2.389 85 I HA 0.199 4.369 4.170 -0.000 0.000 0.288 85 I C 0.048 176.109 176.117 -0.094 0.000 0.999 85 I CA -0.517 60.729 61.300 -0.089 0.000 1.129 85 I CB 1.520 39.464 38.000 -0.093 0.000 1.288 85 I HN 0.134 nan 8.210 nan 0.000 0.444 86 K N 4.327 124.680 120.400 -0.078 0.000 2.368 86 K HA 0.278 4.598 4.320 -0.000 0.000 0.282 86 K C -0.920 175.632 176.600 -0.079 0.000 1.035 86 K CA -0.202 56.050 56.287 -0.058 0.000 0.973 86 K CB 0.911 33.390 32.500 -0.034 0.000 0.957 86 K HN 0.592 nan 8.250 nan 0.000 0.474 87 C N 4.301 123.575 119.300 -0.043 0.000 2.225 87 C HA 0.307 4.767 4.460 -0.000 0.000 0.328 87 C C 0.443 175.433 174.990 0.001 0.000 1.187 87 C CA -0.940 58.069 59.018 -0.014 0.000 1.665 87 C CB -0.376 27.429 27.740 0.109 0.000 2.253 87 C HN 0.382 nan 8.230 nan 0.000 0.497 88 V N 3.738 123.636 119.914 -0.026 0.000 2.612 88 V HA 0.386 4.506 4.120 -0.000 0.000 0.301 88 V C 0.193 176.280 176.094 -0.011 0.000 1.046 88 V CA -0.761 61.516 62.300 -0.038 0.000 0.946 88 V CB 1.795 33.560 31.823 -0.098 0.000 1.003 88 V HN 0.734 nan 8.190 nan 0.000 0.459 89 K N 3.231 123.621 120.400 -0.017 0.000 2.401 89 K HA 0.486 4.806 4.320 -0.000 0.000 0.278 89 K C 0.104 176.698 176.600 -0.010 0.000 1.018 89 K CA 0.386 56.676 56.287 0.004 0.000 0.981 89 K CB 0.700 33.196 32.500 -0.007 0.000 0.933 89 K HN 0.879 nan 8.250 nan 0.000 0.477 90 A N 3.809 126.650 122.820 0.034 0.000 2.346 90 A HA 0.311 4.631 4.320 -0.000 0.000 0.252 90 A C -0.587 177.011 177.584 0.022 0.000 1.089 90 A CA -0.220 51.845 52.037 0.046 0.000 0.797 90 A CB 0.315 19.380 19.000 0.107 0.000 1.047 90 A HN 0.718 nan 8.150 nan 0.000 0.494 91 Q N -0.501 119.315 119.800 0.027 0.000 2.413 91 Q HA 0.367 4.707 4.340 -0.000 0.000 0.276 91 Q C 0.595 176.635 176.000 0.067 0.000 1.099 91 Q CA -0.728 55.079 55.803 0.008 0.000 0.814 91 Q CB 1.869 30.569 28.738 -0.063 0.000 1.379 91 Q HN 0.838 nan 8.270 nan 0.000 0.436 92 R N 0.428 120.965 120.500 0.062 0.000 2.075 92 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 92 R C 0.371 176.745 176.300 0.123 0.000 1.126 92 R CA 0.951 57.122 56.100 0.117 0.000 0.963 92 R CB 0.151 30.497 30.300 0.078 0.000 0.858 92 R HN 0.431 nan 8.270 nan 0.000 0.435 93 N N 0.251 118.951 118.700 -0.001 0.000 2.417 93 N HA 0.150 4.890 4.740 -0.000 0.000 0.274 93 N C -2.232 173.139 175.510 -0.232 0.000 0.987 93 N CA -2.207 50.781 53.050 -0.103 0.000 0.912 93 N CB 1.872 40.322 38.487 -0.062 0.000 1.177 93 N HN -0.305 nan 8.380 nan 0.000 0.490 94 P HA -0.192 nan 4.420 nan 0.000 0.217 94 P C 0.656 177.801 177.300 -0.258 0.000 1.151 94 P CA 1.487 64.259 63.100 -0.546 0.000 0.849 94 P CB 0.163 31.163 31.700 -1.167 0.000 0.787 95 A N -0.635 122.064 122.820 -0.202 0.000 2.131 95 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 95 A C 1.701 179.230 177.584 -0.092 0.000 1.158 95 A CA 1.693 53.671 52.037 -0.097 0.000 0.665 95 A CB -1.005 17.948 19.000 -0.078 0.000 0.795 95 A HN 0.144 nan 8.150 nan 0.000 0.460 96 D N -0.621 119.704 120.400 -0.125 0.000 2.339 96 D HA 0.152 4.792 4.640 -0.000 0.000 0.217 96 D C 0.188 176.378 176.300 -0.183 0.000 1.050 96 D CA 0.095 54.023 54.000 -0.120 0.000 0.856 96 D CB 0.077 40.820 40.800 -0.094 0.000 0.922 96 D HN 0.384 nan 8.370 nan 0.000 0.518 97 L N 3.073 124.131 121.223 -0.275 0.000 2.360 97 L HA 0.138 4.478 4.340 -0.000 0.000 0.276 97 L C -1.559 174.994 176.870 -0.527 0.000 1.121 97 L CA -1.340 53.177 54.840 -0.539 0.000 0.845 97 L CB 0.660 42.176 42.059 -0.905 0.000 1.143 97 L HN -0.240 nan 8.230 nan 0.000 0.452 98 P HA -0.082 nan 4.420 nan 0.000 0.249 98 P C 0.572 177.798 177.300 -0.123 0.000 1.686 98 P CA 0.223 63.186 63.100 -0.227 0.000 0.873 98 P CB -0.215 31.381 31.700 -0.174 0.000 1.828 99 W N 0.969 122.274 121.300 0.008 0.000 2.354 99 W HA -0.117 4.543 4.660 -0.000 0.000 0.315 99 W C 2.638 179.155 176.519 -0.003 0.000 1.206 99 W CA 0.892 58.240 57.345 0.005 0.000 1.290 99 W CB -1.242 28.225 29.460 0.012 0.000 1.152 99 W HN 0.141 nan 8.180 nan 0.000 0.489 100 G N 0.610 109.553 108.800 0.238 0.000 2.440 100 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.218 100 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.218 100 G C 1.421 176.374 174.900 0.088 0.000 1.154 100 G CA 1.340 46.516 45.100 0.127 0.000 0.767 100 G HN 0.270 nan 8.290 nan 0.000 0.552 101 K N 0.107 120.546 120.400 0.065 0.000 2.283 101 K HA 0.126 4.446 4.320 -0.000 0.000 0.202 101 K C 2.087 178.716 176.600 0.048 0.000 1.048 101 K CA 0.635 56.943 56.287 0.036 0.000 0.948 101 K CB -0.184 32.318 32.500 0.003 0.000 0.742 101 K HN 0.381 nan 8.250 nan 0.000 0.458 102 L N -0.317 120.959 121.223 0.087 0.000 2.529 102 L HA 0.199 4.539 4.340 -0.000 0.000 0.223 102 L C 0.940 177.879 176.870 0.114 0.000 1.113 102 L CA 0.421 55.322 54.840 0.102 0.000 0.861 102 L CB 0.320 42.470 42.059 0.150 0.000 1.012 102 L HN 0.512 nan 8.230 nan 0.000 0.461 103 G N 0.921 109.792 108.800 0.118 0.000 2.182 103 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.248 103 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.248 103 G C -0.039 174.921 174.900 0.099 0.000 1.042 103 G CA -0.040 45.115 45.100 0.093 0.000 0.775 103 G HN 0.080 nan 8.290 nan 0.000 0.501 104 V N 0.542 120.539 119.914 0.137 0.000 2.465 104 V HA 0.369 4.489 4.120 -0.000 0.000 0.279 104 V C 0.863 176.928 176.094 -0.049 0.000 1.045 104 V CA 0.039 62.376 62.300 0.061 0.000 0.938 104 V CB 1.606 33.478 31.823 0.081 0.000 0.986 104 V HN 0.299 nan 8.190 nan 0.000 0.467 105 D N 2.176 122.540 120.400 -0.060 0.000 2.431 105 D HA 0.075 4.715 4.640 -0.000 0.000 0.235 105 D C -0.219 175.811 176.300 -0.451 0.000 0.980 105 D CA 1.109 54.991 54.000 -0.197 0.000 0.912 105 D CB 0.392 41.142 40.800 -0.083 0.000 1.056 105 D HN 0.536 nan 8.370 nan 0.000 0.494 106 Y N 0.903 121.084 120.300 -0.198 0.000 2.334 106 Y HA 0.414 4.964 4.550 -0.000 0.000 0.336 106 Y C -0.008 175.671 175.900 -0.368 0.000 0.960 106 Y CA -0.753 57.210 58.100 -0.228 0.000 1.164 106 Y CB 1.806 40.172 38.460 -0.156 0.000 1.155 106 Y HN -0.378 nan 8.280 nan 0.000 0.478 107 V N 5.663 125.344 119.914 -0.389 0.000 2.398 107 V HA 0.347 4.467 4.120 -0.000 0.000 0.286 107 V C 0.042 175.930 176.094 -0.344 0.000 1.026 107 V CA -0.844 61.089 62.300 -0.611 0.000 0.868 107 V CB 1.481 32.667 31.823 -1.062 0.000 0.982 107 V HN 0.615 nan 8.190 nan 0.000 0.443 108 I N 4.087 124.512 120.570 -0.241 0.000 2.287 108 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 108 I C 0.216 176.300 176.117 -0.056 0.000 1.069 108 I CA -0.355 60.882 61.300 -0.105 0.000 1.237 108 I CB 1.059 39.031 38.000 -0.046 0.000 1.418 108 I HN 0.583 nan 8.210 nan 0.000 0.481 109 E N 5.493 125.681 120.200 -0.021 0.000 2.003 109 E HA 0.124 4.474 4.350 -0.000 0.000 0.279 109 E C 0.231 176.929 176.600 0.163 0.000 1.132 109 E CA -0.199 56.271 56.400 0.117 0.000 0.888 109 E CB 0.512 30.336 29.700 0.207 0.000 1.056 109 E HN 0.541 nan 8.360 nan 0.000 0.399 110 S N 1.278 117.086 115.700 0.179 0.000 2.941 110 S HA 0.036 4.505 4.470 -0.000 0.000 0.251 110 S C 0.980 175.675 174.600 0.157 0.000 1.029 110 S CA 0.060 58.353 58.200 0.156 0.000 1.062 110 S CB -0.173 63.103 63.200 0.127 0.000 0.977 110 S HN 0.429 nan 8.310 nan 0.000 0.552 111 T N -2.446 112.223 114.554 0.192 0.000 3.067 111 T HA 0.415 4.765 4.350 -0.000 0.000 0.257 111 T C 1.838 176.563 174.700 0.042 0.000 1.105 111 T CA 0.990 63.173 62.100 0.138 0.000 1.104 111 T CB -0.490 68.486 68.868 0.181 0.000 0.925 111 T HN 1.360 nan 8.240 nan 0.000 0.498 112 G N 1.312 110.138 108.800 0.043 0.000 2.179 112 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 112 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 112 G C 0.696 175.532 174.900 -0.107 0.000 0.977 112 G CA 0.467 45.565 45.100 -0.004 0.000 0.641 112 G HN 0.569 nan 8.290 nan 0.000 0.533 113 L N -1.174 119.874 121.223 -0.292 0.000 2.554 113 L HA 0.421 4.761 4.340 -0.000 0.000 0.225 113 L C 0.768 177.200 176.870 -0.729 0.000 1.104 113 L CA 0.237 54.723 54.840 -0.591 0.000 0.866 113 L CB 0.117 41.616 42.059 -0.934 0.000 1.047 113 L HN 0.163 nan 8.230 nan 0.000 0.468 114 F N -0.809 119.195 119.950 0.089 0.000 2.739 114 F HA 0.165 4.692 4.527 -0.000 0.000 0.345 114 F C 1.597 177.451 175.800 0.091 0.000 1.373 114 F CA -0.592 57.461 58.000 0.087 0.000 1.160 114 F CB -0.292 38.775 39.000 0.112 0.000 1.137 114 F HN -0.126 nan 8.300 nan 0.000 0.524 115 T N -4.446 110.195 114.554 0.145 0.000 3.113 115 T HA -0.026 4.324 4.350 -0.000 0.000 0.256 115 T C 0.333 175.100 174.700 0.113 0.000 1.131 115 T CA 0.073 62.245 62.100 0.120 0.000 1.074 115 T CB -0.204 68.703 68.868 0.066 0.000 0.944 115 T HN 0.169 nan 8.240 nan 0.000 0.516 116 D N 1.045 121.522 120.400 0.127 0.000 2.277 116 D HA 0.275 4.915 4.640 -0.000 0.000 0.249 116 D C 1.226 177.596 176.300 0.118 0.000 1.134 116 D CA -0.556 53.508 54.000 0.106 0.000 0.863 116 D CB 1.543 42.400 40.800 0.095 0.000 1.143 116 D HN 0.018 nan 8.370 nan 0.000 0.458 117 K N 3.171 123.628 120.400 0.095 0.000 2.077 117 K HA -0.226 4.094 4.320 -0.000 0.000 0.213 117 K C 1.428 178.082 176.600 0.090 0.000 1.051 117 K CA 1.793 58.137 56.287 0.094 0.000 0.929 117 K CB -0.401 32.147 32.500 0.079 0.000 0.715 117 K HN 0.500 nan 8.250 nan 0.000 0.451 118 L N 0.921 122.190 121.223 0.078 0.000 2.056 118 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 118 L C 2.247 179.154 176.870 0.061 0.000 1.078 118 L CA 1.849 56.727 54.840 0.063 0.000 0.749 118 L CB -0.537 41.554 42.059 0.054 0.000 0.901 118 L HN 0.160 nan 8.230 nan 0.000 0.433 119 K N -0.406 120.050 120.400 0.093 0.000 2.097 119 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 119 K C 2.215 178.832 176.600 0.030 0.000 1.050 119 K CA 1.165 57.513 56.287 0.101 0.000 0.938 119 K CB -0.377 32.276 32.500 0.254 0.000 0.718 119 K HN 0.281 nan 8.250 nan 0.000 0.442 120 A N 1.878 124.765 122.820 0.111 0.000 1.972 120 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 120 A C 1.743 179.378 177.584 0.084 0.000 1.169 120 A CA 1.395 53.513 52.037 0.135 0.000 0.635 120 A CB -0.374 18.747 19.000 0.202 0.000 0.810 120 A HN 0.306 nan 8.150 nan 0.000 0.446 121 E N -0.487 119.747 120.200 0.057 0.000 2.333 121 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 121 E C 1.925 178.525 176.600 0.000 0.000 1.007 121 E CA 0.413 56.840 56.400 0.045 0.000 0.845 121 E CB -0.333 29.391 29.700 0.040 0.000 0.766 121 E HN 0.658 nan 8.360 nan 0.000 0.507 122 G N 1.007 109.756 108.800 -0.085 0.000 2.462 122 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 122 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 122 G C 1.244 176.087 174.900 -0.094 0.000 1.121 122 G CA 0.669 45.681 45.100 -0.146 0.000 0.758 122 G HN 0.320 nan 8.290 nan 0.000 0.559 123 H N 0.424 119.514 119.070 0.033 0.000 2.353 123 H HA 0.032 4.588 4.556 -0.000 0.000 0.300 123 H C 2.706 178.107 175.328 0.122 0.000 1.090 123 H CA 1.097 57.244 56.048 0.164 0.000 1.327 123 H CB -0.105 29.681 29.762 0.040 0.000 1.383 123 H HN 0.357 nan 8.280 nan 0.000 0.508 124 I N 0.778 121.430 120.570 0.137 0.000 2.315 124 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 124 I C 2.141 178.285 176.117 0.045 0.000 1.117 124 I CA 1.125 62.452 61.300 0.045 0.000 1.404 124 I CB -0.163 37.831 38.000 -0.010 0.000 1.071 124 I HN 0.123 nan 8.210 nan 0.000 0.419 125 K N 0.772 121.195 120.400 0.039 0.000 2.362 125 K HA -0.037 4.283 4.320 -0.000 0.000 0.200 125 K C 1.892 178.520 176.600 0.046 0.000 1.046 125 K CA 1.016 57.315 56.287 0.019 0.000 0.952 125 K CB -0.198 32.298 32.500 -0.006 0.000 0.753 125 K HN 0.401 nan 8.250 nan 0.000 0.466 126 G N -0.171 108.699 108.800 0.117 0.000 2.985 126 G HA2 0.117 4.077 3.960 -0.000 0.000 0.209 126 G HA3 0.117 4.077 3.960 -0.000 0.000 0.209 126 G C 0.846 175.870 174.900 0.206 0.000 1.165 126 G CA 0.473 45.664 45.100 0.153 0.000 0.776 126 G HN 0.393 nan 8.290 nan 0.000 0.541 127 G N -1.517 107.386 108.800 0.172 0.000 2.229 127 G HA2 0.187 4.147 3.960 -0.000 0.000 0.189 127 G HA3 0.187 4.147 3.960 -0.000 0.000 0.189 127 G C 0.527 175.488 174.900 0.102 0.000 1.000 127 G CA 0.120 45.301 45.100 0.136 0.000 0.663 127 G HN 1.127 nan 8.290 nan 0.000 0.493 128 A N 0.214 123.086 122.820 0.086 0.000 2.332 128 A HA 0.754 5.074 4.320 -0.000 0.000 0.258 128 A C 1.210 178.713 177.584 -0.135 0.000 1.087 128 A CA 1.105 53.074 52.037 -0.114 0.000 0.802 128 A CB 0.808 19.610 19.000 -0.328 0.000 1.042 128 A HN 0.429 nan 8.150 nan 0.000 0.489 129 K N -0.517 119.742 120.400 -0.236 0.000 2.262 129 K HA 0.112 4.432 4.320 -0.000 0.000 0.200 129 K C -0.145 176.319 176.600 -0.227 0.000 1.058 129 K CA 0.679 56.824 56.287 -0.236 0.000 0.974 129 K CB 0.087 32.405 32.500 -0.304 0.000 0.910 129 K HN 0.542 nan 8.250 nan 0.000 0.484 130 K N 0.872 121.057 120.400 -0.357 0.000 2.477 130 K HA 0.385 4.705 4.320 -0.000 0.000 0.255 130 K C -1.395 175.109 176.600 -0.161 0.000 0.952 130 K CA -0.802 55.362 56.287 -0.205 0.000 0.826 130 K CB 2.569 34.900 32.500 -0.281 0.000 1.331 130 K HN -0.136 nan 8.250 nan 0.000 0.437 131 V N 1.475 121.368 119.914 -0.035 0.000 2.577 131 V HA 0.368 4.488 4.120 -0.000 0.000 0.303 131 V C -0.683 175.415 176.094 0.006 0.000 1.042 131 V CA -0.980 61.292 62.300 -0.046 0.000 0.872 131 V CB 2.171 34.006 31.823 0.019 0.000 0.998 131 V HN 0.432 nan 8.190 nan 0.000 0.423 132 V N 6.207 126.110 119.914 -0.019 0.000 2.357 132 V HA 0.473 4.593 4.120 -0.000 0.000 0.284 132 V C -0.058 176.047 176.094 0.019 0.000 1.018 132 V CA -0.361 61.936 62.300 -0.004 0.000 0.841 132 V CB 1.635 33.438 31.823 -0.034 0.000 0.991 132 V HN 0.684 nan 8.190 nan 0.000 0.437 133 I N 4.578 125.181 120.570 0.054 0.000 2.312 133 I HA 0.185 4.354 4.170 -0.000 0.000 0.291 133 I C 1.096 177.282 176.117 0.116 0.000 1.031 133 I CA -0.049 61.309 61.300 0.096 0.000 1.293 133 I CB 1.552 39.620 38.000 0.114 0.000 1.403 133 I HN 0.701 nan 8.210 nan 0.000 0.484 134 S N 5.025 120.809 115.700 0.140 0.000 3.227 134 S HA 0.570 5.040 4.470 -0.000 0.000 0.249 134 S C 0.183 174.971 174.600 0.313 0.000 1.322 134 S CA -0.314 58.031 58.200 0.242 0.000 1.253 134 S CB -0.412 62.914 63.200 0.210 0.000 1.076 134 S HN 0.772 nan 8.310 nan 0.000 0.471 135 A N 0.609 123.562 122.820 0.221 0.000 2.544 135 A HA 0.721 5.041 4.320 -0.000 0.000 0.291 135 A C -3.380 174.254 177.584 0.083 0.000 1.055 135 A CA -1.513 50.591 52.037 0.112 0.000 0.651 135 A CB 0.006 19.050 19.000 0.073 0.000 1.296 135 A HN 0.295 nan 8.150 nan 0.000 0.431 136 P HA 0.454 nan 4.420 nan 0.000 0.269 136 P C -0.404 176.920 177.300 0.041 0.000 1.209 136 P CA 0.505 63.624 63.100 0.031 0.000 0.776 136 P CB 1.024 32.727 31.700 0.005 0.000 0.876 137 A N 2.063 124.908 122.820 0.041 0.000 2.350 137 A HA 0.783 5.103 4.320 -0.000 0.000 0.318 137 A C -0.311 177.296 177.584 0.039 0.000 1.132 137 A CA -0.295 51.772 52.037 0.050 0.000 0.811 137 A CB 1.102 20.139 19.000 0.061 0.000 1.313 137 A HN 0.520 nan 8.150 nan 0.000 0.454 138 S N -1.120 114.608 115.700 0.045 0.000 2.671 138 S HA 0.767 5.236 4.470 -0.000 0.000 0.299 138 S C 0.539 175.167 174.600 0.046 0.000 1.116 138 S CA 0.039 58.262 58.200 0.038 0.000 0.912 138 S CB 1.355 64.575 63.200 0.033 0.000 1.130 138 S HN 2.659 nan 8.310 nan 0.000 0.501 139 G N -0.467 108.357 108.800 0.040 0.000 2.157 139 G HA2 0.284 4.244 3.960 -0.000 0.000 0.239 139 G HA3 0.284 4.244 3.960 -0.000 0.000 0.239 139 G C 1.115 176.042 174.900 0.046 0.000 0.982 139 G CA 0.365 45.491 45.100 0.044 0.000 0.650 139 G HN 2.473 nan 8.290 nan 0.000 0.527 140 G N -1.241 107.583 108.800 0.040 0.000 2.204 140 G HA2 0.296 4.256 3.960 -0.000 0.000 0.244 140 G HA3 0.296 4.256 3.960 -0.000 0.000 0.244 140 G C 0.513 175.444 174.900 0.050 0.000 1.062 140 G CA 0.979 46.103 45.100 0.040 0.000 0.798 140 G HN 2.250 nan 8.290 nan 0.000 0.496 141 A N -0.268 122.579 122.820 0.046 0.000 2.331 141 A HA 0.758 5.078 4.320 -0.000 0.000 0.283 141 A C 0.620 178.208 177.584 0.008 0.000 1.142 141 A CA -0.048 52.019 52.037 0.050 0.000 0.812 141 A CB 0.709 19.745 19.000 0.059 0.000 1.074 141 A HN 0.833 nan 8.150 nan 0.000 0.497 142 K N 1.625 122.007 120.400 -0.030 0.000 2.472 142 K HA 0.193 4.513 4.320 -0.000 0.000 0.280 142 K C -0.342 176.191 176.600 -0.112 0.000 1.028 142 K CA 0.879 57.067 56.287 -0.165 0.000 1.045 142 K CB -0.111 32.079 32.500 -0.517 0.000 0.902 142 K HN 0.590 nan 8.250 nan 0.000 0.478 143 T N 5.757 120.251 114.554 -0.101 0.000 2.794 143 T HA 0.534 4.884 4.350 -0.000 0.000 0.280 143 T C -0.090 174.553 174.700 -0.096 0.000 0.987 143 T CA -0.540 61.519 62.100 -0.069 0.000 0.993 143 T CB 0.358 69.202 68.868 -0.040 0.000 0.939 143 T HN 0.460 nan 8.240 nan 0.000 0.449 144 I N 2.505 123.020 120.570 -0.091 0.000 2.647 144 I HA 0.493 4.663 4.170 -0.000 0.000 0.295 144 I C -0.867 175.186 176.117 -0.106 0.000 1.078 144 I CA -1.159 60.068 61.300 -0.121 0.000 1.048 144 I CB 2.423 40.334 38.000 -0.150 0.000 1.239 144 I HN 0.265 nan 8.210 nan 0.000 0.421 145 V N 6.324 126.165 119.914 -0.122 0.000 2.349 145 V HA 0.312 4.432 4.120 -0.000 0.000 0.284 145 V C 0.245 176.252 176.094 -0.145 0.000 1.014 145 V CA -0.750 61.487 62.300 -0.106 0.000 0.826 145 V CB 1.424 33.196 31.823 -0.085 0.000 1.009 145 V HN 0.606 nan 8.190 nan 0.000 0.431 146 M N 3.223 122.732 119.600 -0.151 0.000 2.261 146 M HA 0.186 4.666 4.480 -0.000 0.000 0.350 146 M C 1.492 177.715 176.300 -0.128 0.000 1.343 146 M CA 1.465 56.661 55.300 -0.172 0.000 1.003 146 M CB -0.723 31.787 32.600 -0.151 0.000 1.848 146 M HN 1.039 nan 8.290 nan 0.000 0.456 147 G N 2.493 111.216 108.800 -0.128 0.000 2.199 147 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.254 147 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.254 147 G C 0.501 175.309 174.900 -0.154 0.000 0.982 147 G CA 0.263 45.316 45.100 -0.078 0.000 0.632 147 G HN 0.559 nan 8.290 nan 0.000 0.529 148 V N 0.232 120.008 119.914 -0.231 0.000 3.137 148 V HA 0.269 4.389 4.120 -0.000 0.000 0.236 148 V C 1.134 177.076 176.094 -0.253 0.000 1.260 148 V CA 1.490 63.528 62.300 -0.437 0.000 1.244 148 V CB 0.528 32.160 31.823 -0.319 0.000 1.016 148 V HN 0.778 nan 8.190 nan 0.000 0.477 149 N N 0.280 118.890 118.700 -0.150 0.000 2.423 149 N HA -0.033 4.707 4.740 -0.000 0.000 0.262 149 N C 1.139 176.484 175.510 -0.275 0.000 1.467 149 N CA 0.083 53.043 53.050 -0.149 0.000 0.847 149 N CB -0.201 38.176 38.487 -0.185 0.000 1.394 149 N HN 0.481 nan 8.380 nan 0.000 0.495 150 Q N 1.021 120.681 119.800 -0.234 0.000 2.291 150 Q HA -0.182 4.158 4.340 -0.000 0.000 0.205 150 Q C 1.239 177.128 176.000 -0.186 0.000 0.970 150 Q CA 1.180 56.733 55.803 -0.416 0.000 0.876 150 Q CB -0.965 27.193 28.738 -0.967 0.000 0.935 150 Q HN 0.683 nan 8.270 nan 0.000 0.455 151 H N 0.846 119.894 119.070 -0.036 0.000 2.521 151 H HA 0.051 4.607 4.556 -0.000 0.000 0.286 151 H C 0.479 175.897 175.328 0.149 0.000 1.034 151 H CA 1.128 57.260 56.048 0.139 0.000 1.278 151 H CB -0.162 29.649 29.762 0.082 0.000 1.386 151 H HN 0.461 nan 8.280 nan 0.000 0.567 152 E N 0.328 120.246 120.200 -0.471 0.000 2.494 152 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 152 E C -0.427 176.198 176.600 0.042 0.000 1.074 152 E CA -0.370 55.886 56.400 -0.241 0.000 0.867 152 E CB -0.086 29.414 29.700 -0.333 0.000 0.924 152 E HN 0.381 nan 8.360 nan 0.000 0.502 153 Y N 1.566 121.887 120.300 0.035 0.000 2.402 153 Y HA 0.113 4.663 4.550 -0.000 0.000 0.333 153 Y C -0.244 175.799 175.900 0.240 0.000 1.076 153 Y CA -0.794 57.409 58.100 0.172 0.000 1.299 153 Y CB 1.098 39.696 38.460 0.230 0.000 1.197 153 Y HN -0.281 nan 8.280 nan 0.000 0.517 154 S N 8.670 124.186 115.700 -0.308 0.000 2.532 154 S HA 0.363 4.833 4.470 -0.000 0.000 0.318 154 S C -1.832 172.234 174.600 -0.890 0.000 1.083 154 S CA -1.762 56.093 58.200 -0.574 0.000 1.131 154 S CB 0.858 63.728 63.200 -0.549 0.000 0.973 154 S HN 0.641 nan 8.310 nan 0.000 0.468 155 P HA -0.129 nan 4.420 nan 0.000 0.217 155 P C 0.943 178.074 177.300 -0.280 0.000 1.148 155 P CA 1.357 64.189 63.100 -0.446 0.000 0.834 155 P CB 0.226 31.823 31.700 -0.171 0.000 0.783 156 A N -2.194 120.453 122.820 -0.288 0.000 2.169 156 A HA 0.100 4.420 4.320 -0.000 0.000 0.210 156 A C 2.090 179.502 177.584 -0.286 0.000 1.168 156 A CA 1.024 52.958 52.037 -0.171 0.000 0.813 156 A CB -0.477 18.459 19.000 -0.108 0.000 0.861 156 A HN 0.079 nan 8.150 nan 0.000 0.481 157 S N -0.816 114.574 115.700 -0.517 0.000 2.506 157 S HA 0.111 4.581 4.470 -0.000 0.000 0.230 157 S C 0.175 174.355 174.600 -0.700 0.000 1.066 157 S CA -0.021 57.834 58.200 -0.576 0.000 0.940 157 S CB -0.181 62.601 63.200 -0.696 0.000 0.818 157 S HN 0.734 nan 8.310 nan 0.000 0.518 158 H N 1.051 119.842 119.070 -0.465 0.000 2.594 158 H HA 0.391 4.947 4.556 -0.000 0.000 0.304 158 H C 0.429 175.553 175.328 -0.339 0.000 1.068 158 H CA -0.343 55.538 56.048 -0.279 0.000 1.308 158 H CB 0.602 30.351 29.762 -0.022 0.000 1.409 158 H HN 0.241 nan 8.280 nan 0.000 0.460 159 H N 1.918 121.102 119.070 0.190 0.000 2.855 159 H HA 0.174 4.730 4.556 -0.000 0.000 0.259 159 H C -0.134 175.258 175.328 0.106 0.000 0.972 159 H CA 0.293 56.413 56.048 0.120 0.000 1.213 159 H CB 1.136 30.928 29.762 0.049 0.000 1.451 159 H HN 0.272 nan 8.280 nan 0.000 0.484 160 V N 2.891 122.927 119.914 0.204 0.000 2.325 160 V HA 0.257 4.377 4.120 -0.000 0.000 0.280 160 V C -0.089 176.074 176.094 0.115 0.000 1.016 160 V CA -0.571 61.815 62.300 0.144 0.000 0.818 160 V CB 1.914 33.819 31.823 0.135 0.000 1.019 160 V HN -0.107 nan 8.190 nan 0.000 0.434 161 V N 3.283 123.249 119.914 0.086 0.000 2.667 161 V HA 0.632 4.752 4.120 -0.000 0.000 0.308 161 V C 0.242 176.351 176.094 0.024 0.000 1.048 161 V CA -0.405 61.918 62.300 0.038 0.000 0.928 161 V CB 2.208 34.035 31.823 0.006 0.000 1.004 161 V HN 0.784 nan 8.190 nan 0.000 0.444 162 S N 2.193 117.899 115.700 0.010 0.000 2.472 162 S HA 0.317 4.786 4.470 -0.000 0.000 0.303 162 S C 0.507 175.118 174.600 0.019 0.000 1.099 162 S CA -0.656 57.563 58.200 0.031 0.000 1.077 162 S CB 0.865 64.089 63.200 0.039 0.000 1.031 162 S HN 0.838 nan 8.310 nan 0.000 0.487 163 N N 2.985 121.719 118.700 0.056 0.000 2.314 163 N HA 0.258 4.998 4.740 -0.000 0.000 0.200 163 N C 0.803 176.424 175.510 0.185 0.000 1.135 163 N CA 0.424 53.505 53.050 0.052 0.000 0.835 163 N CB -0.192 38.269 38.487 -0.043 0.000 0.989 163 N HN 0.884 nan 8.380 nan 0.000 0.478 164 A N 0.348 123.253 122.820 0.142 0.000 5.699 164 A HA -0.250 4.070 4.320 -0.000 0.000 0.280 164 A C 0.214 177.869 177.584 0.120 0.000 2.071 164 A CA 0.896 52.997 52.037 0.107 0.000 0.714 164 A CB -1.882 17.157 19.000 0.065 0.000 1.162 164 A HN 0.575 nan 8.150 nan 0.000 0.363 165 S N -1.810 113.893 115.700 0.006 0.000 2.677 165 S HA 0.551 5.021 4.470 -0.000 0.000 0.304 165 S C 1.343 175.801 174.600 -0.238 0.000 1.108 165 S CA 0.403 58.457 58.200 -0.243 0.000 0.944 165 S CB 0.996 64.109 63.200 -0.144 0.000 1.127 165 S HN 2.445 nan 8.310 nan 0.000 0.511 166 C N 0.138 119.190 119.300 -0.413 0.000 2.413 166 C HA -0.020 4.440 4.460 -0.000 0.000 0.276 166 C C 2.532 177.525 174.990 0.006 0.000 1.236 166 C CA 1.546 60.550 59.018 -0.024 0.000 1.735 166 C CB -2.317 25.506 27.740 0.138 0.000 2.031 166 C HN 0.902 nan 8.230 nan 0.000 0.474 167 T N 1.340 115.916 114.554 0.036 0.000 2.684 167 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 167 T C 1.855 176.427 174.700 -0.213 0.000 1.036 167 T CA 2.561 64.584 62.100 -0.129 0.000 1.148 167 T CB -0.809 68.109 68.868 0.083 0.000 0.863 167 T HN 0.715 nan 8.240 nan 0.000 0.436 168 T N 2.234 116.727 114.554 -0.101 0.000 2.833 168 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 168 T C 1.857 176.505 174.700 -0.088 0.000 1.054 168 T CA 0.702 62.753 62.100 -0.082 0.000 1.135 168 T CB -0.279 68.566 68.868 -0.038 0.000 0.869 168 T HN 0.362 nan 8.240 nan 0.000 0.466 169 N N 0.245 118.908 118.700 -0.061 0.000 2.512 169 N HA -0.033 4.707 4.740 -0.000 0.000 0.183 169 N C 1.877 177.317 175.510 -0.117 0.000 1.073 169 N CA 0.437 53.469 53.050 -0.030 0.000 0.911 169 N CB -0.090 38.461 38.487 0.105 0.000 0.964 169 N HN 0.419 nan 8.380 nan 0.000 0.447 170 C N -0.431 118.702 119.300 -0.278 0.000 2.513 170 C HA 0.197 4.657 4.460 -0.000 0.000 0.292 170 C C 2.499 177.348 174.990 -0.235 0.000 1.359 170 C CA -0.189 58.613 59.018 -0.360 0.000 1.778 170 C CB -0.914 26.275 27.740 -0.919 0.000 2.180 170 C HN 0.296 nan 8.230 nan 0.000 0.509 171 L N 2.527 123.618 121.223 -0.221 0.000 2.023 171 L HA 0.243 4.583 4.340 -0.000 0.000 0.205 171 L C 2.709 179.517 176.870 -0.104 0.000 1.073 171 L CA 2.624 57.376 54.840 -0.147 0.000 0.745 171 L CB -1.191 40.792 42.059 -0.127 0.000 0.900 171 L HN 0.361 nan 8.230 nan 0.000 0.435 172 A N 0.282 123.051 122.820 -0.085 0.000 1.896 172 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 172 A C 0.189 177.765 177.584 -0.015 0.000 1.206 172 A CA 2.518 54.525 52.037 -0.050 0.000 0.647 172 A CB -2.268 16.699 19.000 -0.055 0.000 0.828 172 A HN 0.453 nan 8.150 nan 0.000 0.455 173 P HA -0.180 nan 4.420 nan 0.000 0.214 173 P C 1.437 178.751 177.300 0.023 0.000 1.163 173 P CA 1.261 64.373 63.100 0.020 0.000 0.889 173 P CB -0.113 31.581 31.700 -0.011 0.000 0.790 174 I N -1.058 119.481 120.570 -0.052 0.000 2.127 174 I HA -0.174 3.996 4.170 -0.000 0.000 0.241 174 I C 2.305 178.336 176.117 -0.143 0.000 1.075 174 I CA 1.655 62.885 61.300 -0.118 0.000 1.334 174 I CB -1.631 36.284 38.000 -0.142 0.000 1.040 174 I HN -0.140 nan 8.210 nan 0.000 0.405 175 V N 0.552 120.390 119.914 -0.127 0.000 2.392 175 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 175 V C 2.582 178.650 176.094 -0.043 0.000 1.059 175 V CA 2.113 64.330 62.300 -0.139 0.000 1.051 175 V CB -1.120 30.642 31.823 -0.102 0.000 0.658 175 V HN 0.470 nan 8.190 nan 0.000 0.455 176 H N 0.814 119.845 119.070 -0.065 0.000 2.290 176 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 176 H C 2.221 177.566 175.328 0.027 0.000 1.087 176 H CA 2.509 58.552 56.048 -0.009 0.000 1.291 176 H CB -0.349 29.426 29.762 0.022 0.000 1.369 176 H HN 0.281 nan 8.280 nan 0.000 0.492 177 V N -0.382 119.485 119.914 -0.078 0.000 2.548 177 V HA -0.090 4.030 4.120 -0.000 0.000 0.249 177 V C 2.327 178.397 176.094 -0.039 0.000 1.055 177 V CA 1.596 63.852 62.300 -0.073 0.000 1.065 177 V CB -0.722 31.099 31.823 -0.005 0.000 0.681 177 V HN 0.448 nan 8.190 nan 0.000 0.462 178 L N 1.397 122.564 121.223 -0.094 0.000 2.083 178 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 178 L C 2.901 179.806 176.870 0.058 0.000 1.083 178 L CA 2.368 57.168 54.840 -0.065 0.000 0.752 178 L CB -0.807 41.064 42.059 -0.313 0.000 0.899 178 L HN 0.687 nan 8.230 nan 0.000 0.433 179 T N -3.715 110.821 114.554 -0.029 0.000 2.976 179 T HA -0.144 4.206 4.350 -0.000 0.000 0.257 179 T C 1.846 176.513 174.700 -0.056 0.000 1.051 179 T CA 0.535 62.625 62.100 -0.017 0.000 1.141 179 T CB -0.031 68.824 68.868 -0.022 0.000 0.881 179 T HN 0.149 nan 8.240 nan 0.000 0.461 180 K N 0.999 121.311 120.400 -0.147 0.000 2.057 180 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 180 K C 1.638 178.166 176.600 -0.121 0.000 1.050 180 K CA 1.128 57.297 56.287 -0.198 0.000 0.935 180 K CB 0.018 32.275 32.500 -0.405 0.000 0.715 180 K HN 0.162 nan 8.250 nan 0.000 0.439 181 E N 1.484 121.665 120.200 -0.031 0.000 2.438 181 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 181 E C -0.373 176.094 176.600 -0.223 0.000 1.110 181 E CA 0.084 56.457 56.400 -0.044 0.000 0.893 181 E CB -0.292 29.514 29.700 0.177 0.000 0.990 181 E HN 0.303 nan 8.360 nan 0.000 0.490 182 N N -0.004 118.617 118.700 -0.132 0.000 2.721 182 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 182 N C 0.219 175.610 175.510 -0.197 0.000 1.072 182 N CA 0.512 53.475 53.050 -0.146 0.000 0.710 182 N CB -1.601 36.784 38.487 -0.171 0.000 0.993 182 N HN 0.221 nan 8.380 nan 0.000 0.547 183 F N 0.419 120.372 119.950 0.006 0.000 2.416 183 F HA 0.178 4.705 4.527 -0.000 0.000 0.296 183 F C 2.026 177.891 175.800 0.109 0.000 1.099 183 F CA 1.372 59.407 58.000 0.059 0.000 1.427 183 F CB 0.053 39.096 39.000 0.073 0.000 1.079 183 F HN 0.334 nan 8.300 nan 0.000 0.536 184 G N 1.064 110.006 108.800 0.236 0.000 2.781 184 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.683 184 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.683 184 G C -0.850 174.202 174.900 0.253 0.000 1.390 184 G CA -0.293 44.917 45.100 0.183 0.000 0.850 184 G HN 0.427 nan 8.290 nan 0.000 0.557 185 I N 0.076 120.760 120.570 0.190 0.000 2.594 185 I HA 0.301 4.471 4.170 -0.000 0.000 0.272 185 I C 0.874 177.080 176.117 0.149 0.000 1.225 185 I CA -0.192 61.247 61.300 0.232 0.000 1.084 185 I CB 0.795 38.858 38.000 0.106 0.000 1.324 185 I HN 0.980 nan 8.210 nan 0.000 0.481 186 E N 3.922 124.209 120.200 0.144 0.000 2.023 186 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 186 E C 0.167 176.812 176.600 0.075 0.000 1.003 186 E CA 2.016 58.469 56.400 0.089 0.000 0.809 186 E CB 0.280 30.023 29.700 0.072 0.000 0.755 186 E HN 0.695 nan 8.360 nan 0.000 0.449 187 T N -2.812 111.792 114.554 0.083 0.000 2.889 187 T HA 0.677 5.027 4.350 -0.000 0.000 0.315 187 T C -0.397 174.350 174.700 0.078 0.000 1.291 187 T CA -0.525 61.612 62.100 0.063 0.000 1.028 187 T CB 1.941 70.835 68.868 0.044 0.000 1.235 187 T HN 0.197 nan 8.240 nan 0.000 0.491 188 G N 0.836 109.672 108.800 0.059 0.000 2.753 188 G HA2 0.592 4.552 3.960 -0.000 0.000 0.297 188 G HA3 0.592 4.552 3.960 -0.000 0.000 0.297 188 G C -2.167 172.752 174.900 0.032 0.000 1.430 188 G CA -0.766 44.375 45.100 0.069 0.000 1.040 188 G HN 0.690 nan 8.290 nan 0.000 0.530 189 L N 1.793 123.031 121.223 0.025 0.000 2.362 189 L HA 0.810 5.150 4.340 -0.000 0.000 0.275 189 L C 0.084 176.971 176.870 0.029 0.000 0.998 189 L CA -0.842 54.013 54.840 0.024 0.000 0.820 189 L CB 1.796 43.875 42.059 0.033 0.000 1.270 189 L HN 0.793 nan 8.230 nan 0.000 0.415 190 M N 1.367 120.980 119.600 0.022 0.000 2.393 190 M HA 0.796 5.275 4.480 -0.000 0.000 0.316 190 M C -0.705 175.619 176.300 0.040 0.000 1.087 190 M CA 0.000 55.315 55.300 0.024 0.000 0.937 190 M CB 2.046 34.645 32.600 -0.002 0.000 1.668 190 M HN 0.340 nan 8.290 nan 0.000 0.438 191 T N 1.646 116.239 114.554 0.065 0.000 2.855 191 T HA 0.655 5.005 4.350 -0.000 0.000 0.281 191 T C -0.913 173.853 174.700 0.110 0.000 1.007 191 T CA -0.560 61.608 62.100 0.114 0.000 1.009 191 T CB 1.636 70.621 68.868 0.194 0.000 0.983 191 T HN 0.802 nan 8.240 nan 0.000 0.455 192 T N 2.795 117.435 114.554 0.143 0.000 2.840 192 T HA 0.528 4.878 4.350 -0.000 0.000 0.287 192 T C -0.682 174.138 174.700 0.200 0.000 0.991 192 T CA -0.649 61.543 62.100 0.153 0.000 0.964 192 T CB 0.033 69.020 68.868 0.197 0.000 0.954 192 T HN 0.310 nan 8.240 nan 0.000 0.438 193 I N 6.584 127.226 120.570 0.119 0.000 2.260 193 I HA 0.275 4.445 4.170 -0.000 0.000 0.297 193 I C 0.651 176.811 176.117 0.072 0.000 1.143 193 I CA -0.297 61.071 61.300 0.114 0.000 1.271 193 I CB -0.134 37.868 38.000 0.002 0.000 1.461 193 I HN 0.552 nan 8.210 nan 0.000 0.530 194 H N 4.436 123.535 119.070 0.049 0.000 2.467 194 H HA 0.440 4.996 4.556 -0.000 0.000 0.331 194 H C -0.193 175.123 175.328 -0.019 0.000 1.120 194 H CA -0.314 55.731 56.048 -0.005 0.000 1.270 194 H CB 1.494 31.279 29.762 0.039 0.000 1.466 194 H HN 0.405 nan 8.280 nan 0.000 0.504 195 S N 3.491 119.255 115.700 0.107 0.000 2.576 195 S HA 0.070 4.540 4.470 -0.000 0.000 0.276 195 S C -0.467 174.211 174.600 0.131 0.000 1.339 195 S CA -0.514 57.681 58.200 -0.008 0.000 1.039 195 S CB 0.039 63.136 63.200 -0.173 0.000 0.902 195 S HN 0.471 nan 8.310 nan 0.000 0.516 196 Y N 0.716 121.095 120.300 0.131 0.000 2.426 196 Y HA 0.492 5.041 4.550 -0.000 0.000 0.344 196 Y C 0.801 176.753 175.900 0.088 0.000 1.256 196 Y CA -0.940 57.214 58.100 0.089 0.000 1.451 196 Y CB -0.592 37.905 38.460 0.063 0.000 1.342 196 Y HN 0.616 nan 8.280 nan 0.000 0.600 197 T N -2.130 112.606 114.554 0.304 0.000 2.773 197 T HA 0.683 5.033 4.350 -0.000 0.000 0.278 197 T C 1.068 175.875 174.700 0.178 0.000 1.011 197 T CA -0.611 61.618 62.100 0.215 0.000 1.014 197 T CB 1.176 70.112 68.868 0.113 0.000 1.293 197 T HN 0.906 nan 8.240 nan 0.000 0.554 198 A N 0.699 123.600 122.820 0.135 0.000 1.978 198 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 198 A C 2.408 180.033 177.584 0.069 0.000 1.170 198 A CA 2.515 54.613 52.037 0.103 0.000 0.636 198 A CB -1.869 17.188 19.000 0.096 0.000 0.810 198 A HN 1.184 nan 8.150 nan 0.000 0.448 199 T N -2.338 112.250 114.554 0.056 0.000 3.051 199 T HA -0.015 4.335 4.350 -0.000 0.000 0.269 199 T C 0.926 175.643 174.700 0.027 0.000 1.127 199 T CA 0.813 62.934 62.100 0.035 0.000 1.107 199 T CB -0.280 68.600 68.868 0.021 0.000 0.898 199 T HN 0.604 nan 8.240 nan 0.000 0.517 200 Q N 0.600 120.419 119.800 0.032 0.000 2.249 200 Q HA 0.510 4.850 4.340 -0.000 0.000 0.226 200 Q C -0.784 175.201 176.000 -0.026 0.000 0.983 200 Q CA -0.718 55.089 55.803 0.006 0.000 0.930 200 Q CB 0.758 29.506 28.738 0.016 0.000 1.193 200 Q HN 0.104 nan 8.270 nan 0.000 0.508 201 K N -0.016 120.357 120.400 -0.045 0.000 2.164 201 K HA 0.170 4.490 4.320 -0.000 0.000 0.258 201 K C 0.741 177.283 176.600 -0.096 0.000 0.951 201 K CA -0.194 56.061 56.287 -0.054 0.000 0.844 201 K CB 1.388 33.866 32.500 -0.036 0.000 1.099 201 K HN 0.699 nan 8.250 nan 0.000 0.435 202 T N -1.854 112.648 114.554 -0.087 0.000 2.777 202 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 202 T C 0.993 175.647 174.700 -0.076 0.000 1.040 202 T CA 0.968 63.006 62.100 -0.103 0.000 1.141 202 T CB -0.362 68.466 68.868 -0.067 0.000 0.868 202 T HN 0.332 nan 8.240 nan 0.000 0.444 203 V N -1.509 118.374 119.914 -0.051 0.000 3.046 203 V HA 0.530 4.650 4.120 -0.000 0.000 0.316 203 V C -1.073 175.001 176.094 -0.034 0.000 1.104 203 V CA -1.513 60.764 62.300 -0.038 0.000 1.006 203 V CB 1.553 33.359 31.823 -0.028 0.000 1.058 203 V HN 0.031 nan 8.190 nan 0.000 0.440 204 D N 2.393 122.776 120.400 -0.029 0.000 2.536 204 D HA 0.337 4.977 4.640 -0.000 0.000 0.260 204 D C 0.459 176.737 176.300 -0.038 0.000 1.270 204 D CA 1.525 55.507 54.000 -0.031 0.000 0.934 204 D CB 0.650 41.432 40.800 -0.030 0.000 1.129 204 D HN 1.030 nan 8.370 nan 0.000 0.533 205 G N 0.796 109.573 108.800 -0.038 0.000 3.107 205 G HA2 0.510 4.469 3.960 -0.000 0.000 0.232 205 G HA3 0.510 4.469 3.960 -0.000 0.000 0.232 205 G C -0.603 174.265 174.900 -0.053 0.000 1.339 205 G CA -0.477 44.598 45.100 -0.041 0.000 1.033 205 G HN 0.296 nan 8.290 nan 0.000 0.567 206 V N 0.437 120.323 119.914 -0.047 0.000 2.465 206 V HA 0.591 4.711 4.120 -0.000 0.000 0.279 206 V C 0.261 176.335 176.094 -0.033 0.000 1.045 206 V CA -0.042 62.224 62.300 -0.056 0.000 0.938 206 V CB 1.178 32.973 31.823 -0.046 0.000 0.986 206 V HN 0.676 nan 8.190 nan 0.000 0.467 207 S N 4.325 120.003 115.700 -0.037 0.000 2.689 207 S HA 0.322 4.792 4.470 -0.000 0.000 0.151 207 S C 0.538 175.175 174.600 0.062 0.000 1.155 207 S CA -0.539 57.672 58.200 0.018 0.000 1.144 207 S CB 0.203 63.426 63.200 0.038 0.000 1.526 207 S HN 0.617 nan 8.310 nan 0.000 0.419 208 L N 2.598 123.857 121.223 0.060 0.000 2.079 208 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 208 L C 2.311 179.353 176.870 0.287 0.000 1.081 208 L CA 1.436 56.362 54.840 0.143 0.000 0.752 208 L CB -0.142 41.973 42.059 0.093 0.000 0.896 208 L HN 0.530 nan 8.230 nan 0.000 0.433 209 K N -0.916 119.588 120.400 0.174 0.000 2.076 209 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 209 K C 0.324 177.008 176.600 0.140 0.000 1.051 209 K CA 0.845 57.210 56.287 0.130 0.000 0.949 209 K CB 0.011 32.551 32.500 0.066 0.000 0.726 209 K HN 0.056 nan 8.250 nan 0.000 0.443 210 D N -0.690 119.813 120.400 0.171 0.000 2.404 210 D HA 0.068 4.708 4.640 -0.000 0.000 0.267 210 D C 0.113 176.570 176.300 0.262 0.000 1.194 210 D CA -0.589 53.503 54.000 0.152 0.000 0.910 210 D CB 0.238 41.079 40.800 0.070 0.000 1.090 210 D HN -0.048 nan 8.370 nan 0.000 0.511 211 W N 2.641 123.935 121.300 -0.010 0.000 2.301 211 W HA -0.190 4.470 4.660 -0.000 0.000 0.325 211 W C 2.064 178.581 176.519 -0.004 0.000 1.250 211 W CA 0.962 58.303 57.345 -0.006 0.000 1.261 211 W CB -0.652 28.806 29.460 -0.004 0.000 1.157 211 W HN 0.440 nan 8.180 nan 0.000 0.473 212 R N -0.800 119.847 120.500 0.245 0.000 2.083 212 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 212 R C 2.371 178.727 176.300 0.093 0.000 1.137 212 R CA 1.558 57.741 56.100 0.138 0.000 0.951 212 R CB -1.568 28.790 30.300 0.096 0.000 0.851 212 R HN 0.301 nan 8.270 nan 0.000 0.434 213 G N 0.305 109.155 108.800 0.084 0.000 2.564 213 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 213 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 213 G C 1.196 176.120 174.900 0.041 0.000 1.120 213 G CA 0.823 45.955 45.100 0.054 0.000 0.752 213 G HN 0.490 nan 8.290 nan 0.000 0.558 214 G N -0.408 108.417 108.800 0.042 0.000 2.887 214 G HA2 0.123 4.083 3.960 -0.000 0.000 0.211 214 G HA3 0.123 4.083 3.960 -0.000 0.000 0.211 214 G C 0.891 175.789 174.900 -0.004 0.000 1.152 214 G CA -0.550 44.555 45.100 0.009 0.000 0.769 214 G HN 0.181 nan 8.290 nan 0.000 0.541 215 R N 0.887 121.394 120.500 0.012 0.000 2.641 215 R HA 0.393 4.733 4.340 -0.000 0.000 0.269 215 R C 0.506 176.803 176.300 -0.006 0.000 1.074 215 R CA -0.280 55.823 56.100 0.006 0.000 1.133 215 R CB 0.246 30.562 30.300 0.028 0.000 1.029 215 R HN 0.096 nan 8.270 nan 0.000 0.488 216 A N 1.941 124.751 122.820 -0.016 0.000 2.567 216 A HA 0.062 4.382 4.320 -0.000 0.000 0.263 216 A C 1.444 179.004 177.584 -0.040 0.000 1.030 216 A CA 0.880 52.895 52.037 -0.036 0.000 0.833 216 A CB -0.231 18.754 19.000 -0.026 0.000 0.924 216 A HN 0.855 nan 8.150 nan 0.000 0.518 217 A N 3.410 126.170 122.820 -0.101 0.000 1.898 217 A HA 0.204 4.524 4.320 -0.000 0.000 0.216 217 A C 2.082 179.612 177.584 -0.091 0.000 1.181 217 A CA 1.758 53.722 52.037 -0.121 0.000 0.620 217 A CB -0.488 18.335 19.000 -0.294 0.000 0.819 217 A HN 1.862 nan 8.150 nan 0.000 0.442 218 A N -1.184 121.522 122.820 -0.190 0.000 2.327 218 A HA 0.450 4.770 4.320 -0.000 0.000 0.228 218 A C 1.170 178.792 177.584 0.063 0.000 1.275 218 A CA 0.911 52.949 52.037 0.002 0.000 0.875 218 A CB -0.212 18.758 19.000 -0.050 0.000 0.925 218 A HN 0.893 nan 8.150 nan 0.000 0.493 219 V N -0.830 119.108 119.914 0.040 0.000 3.372 219 V HA 0.286 4.405 4.120 -0.000 0.000 0.304 219 V C -0.852 175.272 176.094 0.051 0.000 1.530 219 V CA -0.164 62.163 62.300 0.044 0.000 1.080 219 V CB -0.134 31.701 31.823 0.021 0.000 0.929 219 V HN 0.512 nan 8.190 nan 0.000 0.455 220 N N 0.241 118.982 118.700 0.068 0.000 2.357 220 N HA 0.530 5.270 4.740 -0.000 0.000 0.284 220 N C -1.090 174.482 175.510 0.103 0.000 1.236 220 N CA -0.421 52.674 53.050 0.074 0.000 0.774 220 N CB 2.573 41.100 38.487 0.067 0.000 1.534 220 N HN 0.085 nan 8.380 nan 0.000 0.478 221 I N 2.059 122.691 120.570 0.104 0.000 2.312 221 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 221 I C -0.100 176.124 176.117 0.179 0.000 1.031 221 I CA -0.186 61.199 61.300 0.140 0.000 1.293 221 I CB 0.463 38.526 38.000 0.105 0.000 1.403 221 I HN 0.246 nan 8.210 nan 0.000 0.484 222 I N 9.000 129.688 120.570 0.197 0.000 2.390 222 I HA 0.326 4.496 4.170 -0.000 0.000 0.283 222 I C -2.358 173.838 176.117 0.131 0.000 1.016 222 I CA -2.010 59.382 61.300 0.153 0.000 1.151 222 I CB 1.475 39.540 38.000 0.107 0.000 1.293 222 I HN 0.241 nan 8.210 nan 0.000 0.458 223 P HA 0.240 nan 4.420 nan 0.000 0.272 223 P C -0.683 176.528 177.300 -0.149 0.000 1.223 223 P CA -0.132 62.867 63.100 -0.169 0.000 0.784 223 P CB 1.021 32.642 31.700 -0.132 0.000 0.923 224 S N -0.651 114.906 115.700 -0.238 0.000 2.636 224 S HA 0.656 5.126 4.470 -0.000 0.000 0.268 224 S C -0.669 173.832 174.600 -0.166 0.000 1.159 224 S CA -0.768 57.344 58.200 -0.146 0.000 0.815 224 S CB 0.694 63.839 63.200 -0.092 0.000 1.130 224 S HN 0.473 nan 8.310 nan 0.000 0.471 225 T N -1.158 113.328 114.554 -0.113 0.000 2.912 225 T HA 0.791 5.141 4.350 -0.000 0.000 0.280 225 T C -0.161 174.492 174.700 -0.079 0.000 0.989 225 T CA -0.534 61.507 62.100 -0.099 0.000 0.995 225 T CB 1.482 70.304 68.868 -0.077 0.000 1.077 225 T HN 1.077 nan 8.240 nan 0.000 0.531 226 T N -0.997 113.520 114.554 -0.063 0.000 3.041 226 T HA 0.563 4.913 4.350 -0.000 0.000 0.321 226 T C 0.969 175.648 174.700 -0.035 0.000 1.184 226 T CA -0.104 61.969 62.100 -0.046 0.000 1.050 226 T CB 1.116 69.965 68.868 -0.031 0.000 1.159 226 T HN 0.904 nan 8.240 nan 0.000 0.469 227 G N 1.589 110.371 108.800 -0.031 0.000 2.880 227 G HA2 0.325 4.285 3.960 -0.000 0.000 0.209 227 G HA3 0.325 4.285 3.960 -0.000 0.000 0.209 227 G C 1.628 176.515 174.900 -0.023 0.000 1.157 227 G CA 0.687 45.772 45.100 -0.025 0.000 0.779 227 G HN 0.990 nan 8.290 nan 0.000 0.539 228 A N 1.266 124.071 122.820 -0.024 0.000 1.986 228 A HA 0.103 4.423 4.320 -0.000 0.000 0.220 228 A C 2.730 180.296 177.584 -0.030 0.000 1.171 228 A CA 2.287 54.308 52.037 -0.027 0.000 0.640 228 A CB -0.574 18.412 19.000 -0.024 0.000 0.811 228 A HN 0.672 nan 8.150 nan 0.000 0.451 229 A N 0.890 123.695 122.820 -0.026 0.000 1.855 229 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 229 A C 2.130 179.702 177.584 -0.022 0.000 1.191 229 A CA 1.992 54.014 52.037 -0.025 0.000 0.613 229 A CB -0.521 18.467 19.000 -0.019 0.000 0.829 229 A HN 0.722 nan 8.150 nan 0.000 0.442 230 K N -0.419 119.970 120.400 -0.018 0.000 2.097 230 K HA 0.115 4.435 4.320 -0.000 0.000 0.205 230 K C 2.063 178.654 176.600 -0.015 0.000 1.050 230 K CA 1.288 57.566 56.287 -0.014 0.000 0.938 230 K CB -0.562 31.930 32.500 -0.013 0.000 0.718 230 K HN 0.244 nan 8.250 nan 0.000 0.442 231 A N 2.003 124.813 122.820 -0.018 0.000 1.917 231 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 231 A C 2.396 179.967 177.584 -0.022 0.000 1.182 231 A CA 1.841 53.867 52.037 -0.018 0.000 0.633 231 A CB -0.982 18.007 19.000 -0.018 0.000 0.819 231 A HN 0.248 nan 8.150 nan 0.000 0.448 232 V N 0.228 120.127 119.914 -0.026 0.000 2.720 232 V HA -0.104 4.016 4.120 -0.000 0.000 0.256 232 V C 2.198 178.281 176.094 -0.019 0.000 1.082 232 V CA 2.199 64.482 62.300 -0.028 0.000 1.101 232 V CB -0.832 30.970 31.823 -0.036 0.000 0.693 232 V HN 0.562 nan 8.190 nan 0.000 0.479 233 G N -0.753 108.037 108.800 -0.015 0.000 2.509 233 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 233 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 233 G C 1.417 176.312 174.900 -0.008 0.000 1.124 233 G CA 0.948 46.043 45.100 -0.009 0.000 0.776 233 G HN 0.544 nan 8.290 nan 0.000 0.547 234 M N -0.223 119.368 119.600 -0.014 0.000 2.466 234 M HA 0.111 4.591 4.480 -0.000 0.000 0.265 234 M C 2.344 178.628 176.300 -0.027 0.000 1.122 234 M CA 0.454 55.744 55.300 -0.017 0.000 1.157 234 M CB 0.348 32.937 32.600 -0.020 0.000 1.352 234 M HN 0.046 nan 8.290 nan 0.000 0.464 235 V N 0.460 120.355 119.914 -0.031 0.000 2.719 235 V HA -0.004 4.115 4.120 -0.000 0.000 0.252 235 V C 1.110 177.190 176.094 -0.023 0.000 1.065 235 V CA 1.068 63.342 62.300 -0.044 0.000 1.086 235 V CB -0.117 31.674 31.823 -0.054 0.000 0.700 235 V HN 0.371 nan 8.190 nan 0.000 0.467 236 I N 0.123 120.690 120.570 -0.004 0.000 2.782 236 I HA 0.231 4.401 4.170 -0.000 0.000 0.279 236 I C -1.898 174.229 176.117 0.017 0.000 1.247 236 I CA -1.518 59.796 61.300 0.023 0.000 1.062 236 I CB 1.701 39.724 38.000 0.039 0.000 1.421 236 I HN 0.066 nan 8.210 nan 0.000 0.558 237 P HA -0.307 nan 4.420 nan 0.000 0.219 237 P C 1.798 179.107 177.300 0.015 0.000 1.161 237 P CA 2.030 65.138 63.100 0.013 0.000 0.909 237 P CB 0.104 31.814 31.700 0.016 0.000 0.793 238 S N -1.572 114.140 115.700 0.020 0.000 2.440 238 S HA -0.194 4.276 4.470 -0.000 0.000 0.240 238 S C 1.714 176.324 174.600 0.016 0.000 1.014 238 S CA 1.945 60.156 58.200 0.019 0.000 0.980 238 S CB -1.963 61.250 63.200 0.022 0.000 0.775 238 S HN 0.380 nan 8.310 nan 0.000 0.499 239 T N -1.806 112.756 114.554 0.013 0.000 3.081 239 T HA 0.235 4.585 4.350 -0.000 0.000 0.250 239 T C 0.577 175.281 174.700 0.007 0.000 1.100 239 T CA -0.420 61.685 62.100 0.008 0.000 1.038 239 T CB -0.278 68.589 68.868 -0.002 0.000 0.962 239 T HN 0.080 nan 8.240 nan 0.000 0.516 240 K N 1.840 122.244 120.400 0.007 0.000 2.530 240 K HA 0.187 4.506 4.320 -0.000 0.000 0.280 240 K C 1.537 178.141 176.600 0.007 0.000 1.004 240 K CA 1.184 57.474 56.287 0.005 0.000 1.071 240 K CB -0.009 32.494 32.500 0.006 0.000 0.876 240 K HN 0.559 nan 8.250 nan 0.000 0.487 241 G N 3.081 111.884 108.800 0.005 0.000 2.189 241 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.267 241 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.267 241 G C 0.827 175.734 174.900 0.011 0.000 0.975 241 G CA 0.895 45.999 45.100 0.007 0.000 0.644 241 G HN 0.648 nan 8.290 nan 0.000 0.537 242 K N -1.443 118.965 120.400 0.012 0.000 2.370 242 K HA 0.397 4.716 4.320 -0.000 0.000 0.194 242 K C 0.392 177.002 176.600 0.017 0.000 1.070 242 K CA 0.092 56.391 56.287 0.019 0.000 0.998 242 K CB 0.533 33.048 32.500 0.024 0.000 0.911 242 K HN 0.253 nan 8.250 nan 0.000 0.533 243 L N 0.190 121.417 121.223 0.007 0.000 2.330 243 L HA 0.486 4.825 4.340 -0.000 0.000 0.271 243 L C -0.224 176.645 176.870 -0.002 0.000 1.013 243 L CA -0.120 54.720 54.840 0.001 0.000 0.816 243 L CB 2.017 44.069 42.059 -0.012 0.000 1.287 243 L HN -0.148 nan 8.230 nan 0.000 0.435 244 T N 0.208 114.761 114.554 -0.002 0.000 2.907 244 T HA 0.729 5.078 4.350 -0.000 0.000 0.344 244 T C -1.054 173.644 174.700 -0.004 0.000 1.675 244 T CA -0.007 62.090 62.100 -0.005 0.000 1.076 244 T CB 1.274 70.140 68.868 -0.002 0.000 1.483 244 T HN 0.986 nan 8.240 nan 0.000 0.487 245 G N 2.081 110.874 108.800 -0.011 0.000 2.559 245 G HA2 0.672 4.632 3.960 -0.000 0.000 0.291 245 G HA3 0.672 4.632 3.960 -0.000 0.000 0.291 245 G C -1.201 173.680 174.900 -0.031 0.000 1.424 245 G CA -0.440 44.655 45.100 -0.009 0.000 0.786 245 G HN 1.014 nan 8.290 nan 0.000 0.485 246 M N -0.965 118.609 119.600 -0.043 0.000 2.755 246 M HA 0.894 5.374 4.480 -0.000 0.000 0.298 246 M C -0.606 175.619 176.300 -0.126 0.000 1.251 246 M CA -0.921 54.309 55.300 -0.117 0.000 0.817 246 M CB 2.144 34.626 32.600 -0.198 0.000 1.760 246 M HN 0.742 nan 8.290 nan 0.000 0.473 247 S N -0.245 115.320 115.700 -0.226 0.000 2.568 247 S HA 0.831 5.301 4.470 -0.000 0.000 0.293 247 S C -1.926 172.468 174.600 -0.344 0.000 1.089 247 S CA -0.564 57.551 58.200 -0.142 0.000 0.945 247 S CB 1.299 64.467 63.200 -0.052 0.000 1.077 247 S HN 0.565 nan 8.310 nan 0.000 0.485 248 F N 3.107 123.093 119.950 0.060 0.000 2.610 248 F HA 0.484 5.011 4.527 -0.000 0.000 0.355 248 F C 0.296 176.142 175.800 0.078 0.000 1.140 248 F CA -0.783 57.250 58.000 0.056 0.000 1.037 248 F CB 1.289 40.315 39.000 0.043 0.000 1.287 248 F HN 0.357 nan 8.300 nan 0.000 0.457 249 R N 2.904 123.534 120.500 0.216 0.000 2.316 249 R HA 0.457 4.797 4.340 -0.000 0.000 0.314 249 R C -0.246 176.180 176.300 0.210 0.000 1.069 249 R CA -0.240 55.974 56.100 0.191 0.000 0.959 249 R CB 0.658 31.040 30.300 0.136 0.000 0.987 249 R HN 0.470 nan 8.270 nan 0.000 0.446 250 V N 0.805 120.833 119.914 0.190 0.000 3.103 250 V HA 0.563 4.683 4.120 -0.000 0.000 0.318 250 V C -2.282 173.932 176.094 0.200 0.000 1.114 250 V CA -2.753 59.645 62.300 0.164 0.000 1.020 250 V CB 2.231 34.118 31.823 0.106 0.000 1.085 250 V HN 0.406 nan 8.190 nan 0.000 0.446 251 P HA 0.165 nan 4.420 nan 0.000 0.246 251 P C -0.285 177.074 177.300 0.097 0.000 1.675 251 P CA 0.626 63.906 63.100 0.300 0.000 0.908 251 P CB -0.855 30.968 31.700 0.206 0.000 1.890 252 T N -3.582 110.830 114.554 -0.237 0.000 2.876 252 T HA 0.404 4.754 4.350 -0.000 0.000 0.289 252 T C -2.237 171.958 174.700 -0.842 0.000 1.014 252 T CA -2.492 59.398 62.100 -0.350 0.000 0.986 252 T CB 2.456 71.224 68.868 -0.167 0.000 1.021 252 T HN -0.168 nan 8.240 nan 0.000 0.458 253 P HA 0.163 nan 4.420 nan 0.000 0.229 253 P C -0.205 176.930 177.300 -0.274 0.000 1.160 253 P CA 0.850 63.664 63.100 -0.476 0.000 0.777 253 P CB 0.168 31.793 31.700 -0.125 0.000 0.814 254 D N -2.259 118.004 120.400 -0.227 0.000 2.694 254 D HA 0.335 4.975 4.640 -0.000 0.000 0.260 254 D C -1.593 174.633 176.300 -0.123 0.000 1.250 254 D CA -0.377 53.541 54.000 -0.136 0.000 0.763 254 D CB 1.252 41.993 40.800 -0.099 0.000 1.311 254 D HN -0.251 nan 8.370 nan 0.000 0.420 255 V N 0.564 120.400 119.914 -0.130 0.000 3.345 255 V HA 0.061 4.181 4.120 -0.000 0.000 0.481 255 V C -0.528 175.420 176.094 -0.243 0.000 0.682 255 V CA 0.549 62.769 62.300 -0.133 0.000 2.024 255 V CB -1.002 30.839 31.823 0.030 0.000 2.475 255 V HN 0.695 nan 8.190 nan 0.000 0.501 256 S N 2.681 118.062 115.700 -0.532 0.000 2.704 256 S HA 0.933 5.403 4.470 -0.000 0.000 0.296 256 S C -0.555 173.777 174.600 -0.446 0.000 1.138 256 S CA -0.370 57.467 58.200 -0.604 0.000 0.875 256 S CB 2.584 65.119 63.200 -1.109 0.000 1.151 256 S HN 1.675 nan 8.310 nan 0.000 0.500 257 V N 1.212 120.947 119.914 -0.297 0.000 2.808 257 V HA 0.634 4.754 4.120 -0.000 0.000 0.308 257 V C -1.442 174.586 176.094 -0.109 0.000 1.099 257 V CA -0.509 61.578 62.300 -0.355 0.000 0.920 257 V CB 1.919 33.087 31.823 -1.091 0.000 1.014 257 V HN 0.724 nan 8.190 nan 0.000 0.425 258 V N 4.904 124.782 119.914 -0.060 0.000 2.439 258 V HA 0.461 4.581 4.120 -0.000 0.000 0.282 258 V C -0.453 175.587 176.094 -0.089 0.000 1.039 258 V CA -0.289 61.989 62.300 -0.038 0.000 0.913 258 V CB 1.764 33.548 31.823 -0.065 0.000 0.983 258 V HN 0.992 nan 8.190 nan 0.000 0.460 259 D N 4.249 124.625 120.400 -0.040 0.000 2.464 259 D HA 0.384 5.024 4.640 -0.000 0.000 0.243 259 D C -0.876 175.435 176.300 0.019 0.000 1.104 259 D CA -0.371 53.617 54.000 -0.019 0.000 0.883 259 D CB 1.124 41.918 40.800 -0.011 0.000 1.050 259 D HN 0.342 nan 8.370 nan 0.000 0.524 260 L N 3.523 124.763 121.223 0.028 0.000 2.264 260 L HA 0.571 4.911 4.340 -0.000 0.000 0.289 260 L C -0.719 176.223 176.870 0.120 0.000 1.044 260 L CA 0.029 54.899 54.840 0.050 0.000 0.807 260 L CB 1.523 43.585 42.059 0.005 0.000 1.192 260 L HN 0.290 nan 8.230 nan 0.000 0.425 261 T N 6.734 121.340 114.554 0.088 0.000 2.786 261 T HA 0.674 5.024 4.350 -0.000 0.000 0.283 261 T C -0.794 173.907 174.700 0.003 0.000 0.992 261 T CA -0.113 61.990 62.100 0.006 0.000 0.954 261 T CB 0.482 69.307 68.868 -0.071 0.000 0.934 261 T HN 0.460 nan 8.240 nan 0.000 0.440 262 F N 0.409 120.177 119.950 -0.304 0.000 2.662 262 F HA 0.781 5.308 4.527 -0.000 0.000 0.312 262 F C -0.984 174.630 175.800 -0.309 0.000 1.113 262 F CA -1.822 56.023 58.000 -0.258 0.000 0.951 262 F CB 1.586 40.525 39.000 -0.103 0.000 1.344 262 F HN 0.392 nan 8.300 nan 0.000 0.462 263 R N 2.051 122.361 120.500 -0.316 0.000 2.343 263 R HA 0.808 5.148 4.340 -0.000 0.000 0.320 263 R C -0.586 175.689 176.300 -0.041 0.000 0.956 263 R CA -0.653 55.261 56.100 -0.310 0.000 0.836 263 R CB 1.363 31.593 30.300 -0.117 0.000 1.151 263 R HN 1.114 nan 8.270 nan 0.000 0.450 264 A N 2.770 125.563 122.820 -0.045 0.000 2.346 264 A HA 0.188 4.508 4.320 -0.000 0.000 0.252 264 A C 0.857 178.540 177.584 0.165 0.000 1.089 264 A CA -0.273 51.903 52.037 0.232 0.000 0.797 264 A CB 0.658 19.875 19.000 0.363 0.000 1.047 264 A HN 0.887 nan 8.150 nan 0.000 0.494 265 T N 0.528 115.192 114.554 0.183 0.000 2.732 265 T HA -0.005 4.345 4.350 -0.000 0.000 0.261 265 T C 1.023 175.779 174.700 0.094 0.000 1.040 265 T CA 1.746 63.915 62.100 0.115 0.000 1.145 265 T CB -0.162 68.765 68.868 0.098 0.000 0.866 265 T HN 0.828 nan 8.240 nan 0.000 0.427 266 R N 1.298 121.863 120.500 0.108 0.000 2.720 266 R HA 0.483 4.823 4.340 -0.000 0.000 0.272 266 R C -1.293 175.081 176.300 0.124 0.000 0.991 266 R CA -0.918 55.232 56.100 0.084 0.000 1.010 266 R CB 0.731 31.058 30.300 0.045 0.000 1.141 266 R HN -0.054 nan 8.270 nan 0.000 0.494 267 D N 0.770 121.229 120.400 0.098 0.000 2.455 267 D HA 0.096 4.736 4.640 -0.000 0.000 0.241 267 D C -0.093 176.307 176.300 0.166 0.000 1.138 267 D CA 0.810 54.885 54.000 0.126 0.000 0.877 267 D CB 1.561 42.410 40.800 0.082 0.000 1.187 267 D HN 0.588 nan 8.370 nan 0.000 0.451 268 T N -0.686 114.020 114.554 0.253 0.000 2.627 268 T HA 0.545 4.895 4.350 -0.000 0.000 0.294 268 T C -1.464 173.401 174.700 0.275 0.000 1.230 268 T CA -0.344 61.913 62.100 0.263 0.000 1.084 268 T CB 0.835 69.930 68.868 0.379 0.000 1.693 268 T HN 0.431 nan 8.240 nan 0.000 0.465 269 S N -0.193 115.591 115.700 0.140 0.000 2.570 269 S HA 0.553 5.023 4.470 -0.000 0.000 0.270 269 S C 0.474 174.916 174.600 -0.264 0.000 1.149 269 S CA -0.537 57.703 58.200 0.067 0.000 0.837 269 S CB 1.196 64.447 63.200 0.085 0.000 1.124 269 S HN 0.657 nan 8.310 nan 0.000 0.465 270 I N 1.391 121.835 120.570 -0.211 0.000 2.394 270 I HA -0.031 4.139 4.170 -0.000 0.000 0.251 270 I C 2.197 178.215 176.117 -0.165 0.000 1.136 270 I CA 1.705 62.822 61.300 -0.306 0.000 1.425 270 I CB -0.679 37.297 38.000 -0.041 0.000 1.079 270 I HN 0.789 nan 8.210 nan 0.000 0.425 271 Q N 0.329 120.091 119.800 -0.063 0.000 2.119 271 Q HA -0.166 4.173 4.340 -0.000 0.000 0.201 271 Q C 2.154 178.130 176.000 -0.041 0.000 0.972 271 Q CA 1.722 57.510 55.803 -0.025 0.000 0.847 271 Q CB -0.283 28.462 28.738 0.011 0.000 0.903 271 Q HN 0.546 nan 8.270 nan 0.000 0.433 272 E N 0.111 120.294 120.200 -0.029 0.000 2.031 272 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 272 E C 1.943 178.514 176.600 -0.047 0.000 0.994 272 E CA 1.124 57.557 56.400 0.055 0.000 0.800 272 E CB -0.193 29.632 29.700 0.208 0.000 0.752 272 E HN 0.337 nan 8.360 nan 0.000 0.447 273 I N 1.214 121.568 120.570 -0.360 0.000 2.208 273 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 273 I C 2.323 178.182 176.117 -0.430 0.000 1.097 273 I CA 1.429 62.305 61.300 -0.708 0.000 1.363 273 I CB -0.322 37.218 38.000 -0.767 0.000 1.051 273 I HN 0.142 nan 8.210 nan 0.000 0.413 274 D N 1.152 121.402 120.400 -0.250 0.000 2.087 274 D HA -0.220 4.420 4.640 -0.000 0.000 0.192 274 D C 2.167 178.368 176.300 -0.165 0.000 0.993 274 D CA 1.738 55.660 54.000 -0.131 0.000 0.828 274 D CB 0.035 40.854 40.800 0.032 0.000 0.968 274 D HN 0.145 nan 8.370 nan 0.000 0.448 275 K N -0.008 120.328 120.400 -0.106 0.000 2.063 275 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 275 K C 2.233 178.760 176.600 -0.123 0.000 1.048 275 K CA 1.172 57.399 56.287 -0.100 0.000 0.928 275 K CB -0.246 32.232 32.500 -0.037 0.000 0.713 275 K HN 0.187 nan 8.250 nan 0.000 0.442 276 A N 1.595 124.365 122.820 -0.084 0.000 1.902 276 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 276 A C 2.140 179.630 177.584 -0.157 0.000 1.181 276 A CA 1.272 53.290 52.037 -0.032 0.000 0.623 276 A CB -0.571 18.527 19.000 0.163 0.000 0.818 276 A HN 0.178 nan 8.150 nan 0.000 0.443 277 I N -0.553 119.831 120.570 -0.309 0.000 2.226 277 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 277 I C 2.444 178.339 176.117 -0.370 0.000 1.100 277 I CA 1.585 62.641 61.300 -0.408 0.000 1.374 277 I CB -0.284 37.247 38.000 -0.782 0.000 1.057 277 I HN 0.323 nan 8.210 nan 0.000 0.413 278 K N 0.511 120.648 120.400 -0.437 0.000 2.057 278 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 278 K C 2.251 178.628 176.600 -0.373 0.000 1.050 278 K CA 0.914 56.798 56.287 -0.672 0.000 0.935 278 K CB -0.151 31.846 32.500 -0.840 0.000 0.715 278 K HN 0.101 nan 8.250 nan 0.000 0.439 279 K N 1.308 121.567 120.400 -0.236 0.000 2.026 279 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 279 K C 2.074 178.579 176.600 -0.158 0.000 1.048 279 K CA 1.557 57.767 56.287 -0.128 0.000 0.929 279 K CB -0.179 32.288 32.500 -0.056 0.000 0.713 279 K HN 0.124 nan 8.250 nan 0.000 0.439 280 A N 0.990 123.664 122.820 -0.244 0.000 1.902 280 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 280 A C 2.346 179.665 177.584 -0.441 0.000 1.181 280 A CA 2.080 53.786 52.037 -0.551 0.000 0.623 280 A CB -0.669 18.006 19.000 -0.542 0.000 0.818 280 A HN 0.431 nan 8.150 nan 0.000 0.443 281 A N -0.863 121.820 122.820 -0.228 0.000 2.019 281 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 281 A C 2.017 179.602 177.584 0.002 0.000 1.164 281 A CA 1.633 53.636 52.037 -0.056 0.000 0.644 281 A CB -0.413 18.667 19.000 0.134 0.000 0.805 281 A HN 0.680 nan 8.150 nan 0.000 0.449 282 Q N -0.962 118.825 119.800 -0.021 0.000 2.408 282 Q HA 0.034 4.374 4.340 -0.000 0.000 0.205 282 Q C 1.574 177.573 176.000 -0.002 0.000 0.919 282 Q CA 1.107 56.929 55.803 0.032 0.000 0.932 282 Q CB 0.282 29.051 28.738 0.051 0.000 1.058 282 Q HN 0.878 nan 8.270 nan 0.000 0.517 283 T N -2.418 112.098 114.554 -0.064 0.000 2.312 283 T HA -0.036 4.314 4.350 -0.000 0.000 0.175 283 T C 1.396 176.097 174.700 0.002 0.000 0.727 283 T CA 0.038 62.136 62.100 -0.004 0.000 1.333 283 T CB -0.994 67.917 68.868 0.072 0.000 2.928 283 T HN 0.237 nan 8.240 nan 0.000 0.403 284 Y N 0.877 121.193 120.300 0.026 0.000 2.639 284 Y HA 0.390 4.940 4.550 -0.000 0.000 0.297 284 Y C 1.782 177.708 175.900 0.044 0.000 1.151 284 Y CA 0.214 58.334 58.100 0.033 0.000 1.335 284 Y CB -0.663 37.817 38.460 0.033 0.000 0.994 284 Y HN 0.072 nan 8.280 nan 0.000 0.548 285 M N 0.515 119.953 119.600 -0.270 0.000 2.306 285 M HA 0.176 4.656 4.480 -0.000 0.000 0.292 285 M C 0.291 176.555 176.300 -0.060 0.000 1.018 285 M CA -0.227 54.987 55.300 -0.143 0.000 1.007 285 M CB -0.090 32.363 32.600 -0.245 0.000 1.510 285 M HN 0.128 nan 8.290 nan 0.000 0.537 286 K N 0.838 121.213 120.400 -0.042 0.000 2.524 286 K HA 0.161 4.481 4.320 -0.000 0.000 0.279 286 K C 1.245 177.854 176.600 0.016 0.000 0.993 286 K CA 1.507 57.796 56.287 0.004 0.000 1.030 286 K CB 0.290 32.801 32.500 0.018 0.000 0.891 286 K HN 0.469 nan 8.250 nan 0.000 0.488 287 G N 3.444 112.259 108.800 0.025 0.000 2.299 287 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.237 287 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.237 287 G C 0.587 175.499 174.900 0.020 0.000 1.027 287 G CA 0.253 45.366 45.100 0.022 0.000 0.619 287 G HN 0.515 nan 8.290 nan 0.000 0.513 288 I N -0.068 120.512 120.570 0.016 0.000 3.136 288 I HA 0.435 4.605 4.170 -0.000 0.000 0.262 288 I C 1.225 177.359 176.117 0.029 0.000 1.132 288 I CA 0.406 61.713 61.300 0.013 0.000 1.450 288 I CB -0.560 37.438 38.000 -0.004 0.000 1.315 288 I HN 0.239 nan 8.210 nan 0.000 0.460 289 L N 1.467 122.705 121.223 0.025 0.000 2.313 289 L HA 0.670 5.010 4.340 -0.000 0.000 0.283 289 L C -0.213 176.717 176.870 0.100 0.000 1.013 289 L CA -0.171 54.698 54.840 0.048 0.000 0.816 289 L CB 1.429 43.488 42.059 -0.000 0.000 1.236 289 L HN 0.167 nan 8.230 nan 0.000 0.419 290 G N 3.129 112.030 108.800 0.168 0.000 3.042 290 G HA2 0.730 4.690 3.960 -0.000 0.000 0.278 290 G HA3 0.730 4.690 3.960 -0.000 0.000 0.278 290 G C -1.549 173.591 174.900 0.401 0.000 1.371 290 G CA -0.533 44.713 45.100 0.243 0.000 1.009 290 G HN 0.601 nan 8.290 nan 0.000 0.523 291 F N -2.112 117.926 119.950 0.148 0.000 2.711 291 F HA 0.851 5.378 4.527 -0.000 0.000 0.313 291 F C -0.812 175.061 175.800 0.122 0.000 1.141 291 F CA -1.246 56.865 58.000 0.186 0.000 0.941 291 F CB 1.826 40.988 39.000 0.271 0.000 1.349 291 F HN 0.709 nan 8.300 nan 0.000 0.464 292 T N -0.297 114.276 114.554 0.032 0.000 2.916 292 T HA 0.379 4.729 4.350 -0.000 0.000 0.305 292 T C -1.044 173.672 174.700 0.027 0.000 1.119 292 T CA -0.454 61.585 62.100 -0.102 0.000 1.008 292 T CB 1.607 70.472 68.868 -0.005 0.000 1.129 292 T HN 0.752 nan 8.240 nan 0.000 0.480 293 D N 2.202 122.592 120.400 -0.017 0.000 2.433 293 D HA 0.193 4.833 4.640 -0.000 0.000 0.211 293 D C 0.254 176.553 176.300 -0.002 0.000 1.114 293 D CA 0.114 54.139 54.000 0.042 0.000 0.837 293 D CB 0.979 41.822 40.800 0.071 0.000 0.984 293 D HN 0.635 nan 8.370 nan 0.000 0.505 294 E N 0.916 121.091 120.200 -0.042 0.000 2.280 294 E HA 0.169 4.519 4.350 -0.000 0.000 0.261 294 E C 0.036 176.608 176.600 -0.046 0.000 1.088 294 E CA -0.531 55.832 56.400 -0.062 0.000 0.915 294 E CB 1.159 30.788 29.700 -0.118 0.000 1.141 294 E HN -0.117 nan 8.360 nan 0.000 0.433 295 E N 1.917 122.085 120.200 -0.053 0.000 1.979 295 E HA 0.145 4.495 4.350 -0.000 0.000 0.285 295 E C -0.333 176.217 176.600 -0.083 0.000 1.188 295 E CA 0.068 56.448 56.400 -0.034 0.000 1.214 295 E CB -0.356 29.328 29.700 -0.026 0.000 1.210 295 E HN 0.301 nan 8.360 nan 0.000 0.477 296 L N 0.718 121.871 121.223 -0.115 0.000 2.400 296 L HA 0.537 4.877 4.340 -0.000 0.000 0.264 296 L C 0.596 177.338 176.870 -0.215 0.000 1.061 296 L CA -1.138 53.536 54.840 -0.277 0.000 0.799 296 L CB 1.079 42.791 42.059 -0.579 0.000 1.240 296 L HN 0.061 nan 8.230 nan 0.000 0.461 297 V N -3.190 116.513 119.914 -0.350 0.000 3.141 297 V HA 0.395 4.515 4.120 -0.000 0.000 0.312 297 V C 0.812 176.666 176.094 -0.401 0.000 1.157 297 V CA -0.043 62.112 62.300 -0.242 0.000 1.041 297 V CB 1.381 33.153 31.823 -0.086 0.000 1.071 297 V HN 0.903 nan 8.190 nan 0.000 0.441 298 S N 1.488 117.089 115.700 -0.165 0.000 2.378 298 S HA -0.287 4.183 4.470 -0.000 0.000 0.229 298 S C 2.004 176.578 174.600 -0.044 0.000 1.052 298 S CA 2.428 60.641 58.200 0.022 0.000 1.084 298 S CB -1.340 61.983 63.200 0.205 0.000 0.950 298 S HN 2.066 nan 8.310 nan 0.000 0.440 299 A N 2.258 125.012 122.820 -0.109 0.000 2.042 299 A HA -0.174 4.146 4.320 -0.000 0.000 0.222 299 A C 1.800 179.234 177.584 -0.249 0.000 1.167 299 A CA 1.854 53.801 52.037 -0.150 0.000 0.649 299 A CB -0.917 18.000 19.000 -0.138 0.000 0.809 299 A HN 0.625 nan 8.150 nan 0.000 0.457 300 D N -1.419 118.726 120.400 -0.425 0.000 2.371 300 D HA -0.000 4.640 4.640 -0.000 0.000 0.221 300 D C 0.488 176.313 176.300 -0.792 0.000 0.986 300 D CA 0.684 54.299 54.000 -0.642 0.000 0.899 300 D CB -0.198 40.096 40.800 -0.844 0.000 0.902 300 D HN 0.579 nan 8.370 nan 0.000 0.530 301 F N 0.274 120.053 119.950 -0.285 0.000 2.653 301 F HA 0.281 4.808 4.527 -0.000 0.000 0.304 301 F C 0.983 176.703 175.800 -0.134 0.000 1.092 301 F CA -0.500 57.380 58.000 -0.200 0.000 1.279 301 F CB 0.100 38.990 39.000 -0.183 0.000 1.044 301 F HN -0.238 nan 8.300 nan 0.000 0.564 302 I N 2.054 122.587 120.570 -0.061 0.000 2.587 302 I HA -0.056 4.114 4.170 -0.000 0.000 0.284 302 I C 0.323 176.327 176.117 -0.189 0.000 1.134 302 I CA 0.380 61.619 61.300 -0.102 0.000 1.410 302 I CB 0.015 37.908 38.000 -0.177 0.000 1.392 302 I HN 0.323 nan 8.210 nan 0.000 0.545 303 N N 2.739 121.278 118.700 -0.269 0.000 2.967 303 N HA -0.171 4.568 4.740 -0.000 0.000 0.241 303 N C -0.124 175.212 175.510 -0.289 0.000 0.983 303 N CA 0.628 53.230 53.050 -0.746 0.000 0.918 303 N CB -0.997 37.084 38.487 -0.676 0.000 1.109 303 N HN 0.678 nan 8.380 nan 0.000 0.567 304 D N 1.473 121.873 120.400 -0.001 0.000 2.325 304 D HA 0.123 4.763 4.640 -0.000 0.000 0.251 304 D C 0.991 177.439 176.300 0.247 0.000 1.196 304 D CA -0.132 53.940 54.000 0.119 0.000 0.866 304 D CB 0.142 41.047 40.800 0.175 0.000 1.101 304 D HN 0.427 nan 8.370 nan 0.000 0.476 305 N N 2.753 121.556 118.700 0.172 0.000 2.383 305 N HA -0.023 4.717 4.740 -0.000 0.000 0.192 305 N C 0.055 175.574 175.510 0.014 0.000 1.141 305 N CA -0.477 52.573 53.050 0.000 0.000 0.851 305 N CB 0.444 38.660 38.487 -0.453 0.000 0.976 305 N HN -0.019 nan 8.380 nan 0.000 0.465 306 R N 0.825 121.376 120.500 0.084 0.000 2.438 306 R HA 0.186 4.526 4.340 -0.000 0.000 0.287 306 R C 0.992 177.358 176.300 0.111 0.000 1.077 306 R CA -0.085 56.066 56.100 0.084 0.000 1.034 306 R CB 0.890 31.252 30.300 0.103 0.000 0.993 306 R HN 0.024 nan 8.270 nan 0.000 0.459 307 S N 0.173 115.920 115.700 0.078 0.000 2.419 307 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 307 S C 0.522 175.161 174.600 0.064 0.000 1.016 307 S CA 1.237 59.483 58.200 0.077 0.000 0.974 307 S CB 0.018 63.236 63.200 0.029 0.000 0.786 307 S HN 0.562 nan 8.310 nan 0.000 0.492 308 S N 0.171 115.914 115.700 0.071 0.000 2.689 308 S HA 0.414 4.884 4.470 -0.000 0.000 0.274 308 S C -1.276 173.404 174.600 0.132 0.000 1.176 308 S CA -0.652 57.589 58.200 0.070 0.000 1.014 308 S CB 1.641 64.841 63.200 0.000 0.000 1.071 308 S HN 0.086 nan 8.310 nan 0.000 0.478 309 V N 7.655 127.672 119.914 0.171 0.000 2.304 309 V HA 0.552 4.672 4.120 -0.000 0.000 0.278 309 V C -0.744 175.525 176.094 0.291 0.000 1.018 309 V CA -0.596 61.843 62.300 0.232 0.000 0.814 309 V CB 0.456 32.426 31.823 0.246 0.000 1.021 309 V HN 0.906 nan 8.190 nan 0.000 0.440 310 Y N 5.279 125.695 120.300 0.192 0.000 2.717 310 Y HA 0.192 4.742 4.550 -0.000 0.000 0.330 310 Y C 0.505 176.571 175.900 0.276 0.000 1.217 310 Y CA 0.255 58.466 58.100 0.184 0.000 1.506 310 Y CB 0.616 39.159 38.460 0.138 0.000 1.268 310 Y HN 0.772 nan 8.280 nan 0.000 0.561 311 D N 4.704 124.914 120.400 -0.317 0.000 2.456 311 D HA 0.069 4.709 4.640 -0.000 0.000 0.219 311 D C 0.650 176.538 176.300 -0.687 0.000 1.126 311 D CA 0.194 54.057 54.000 -0.228 0.000 0.890 311 D CB 1.407 42.286 40.800 0.132 0.000 1.025 311 D HN 0.796 nan 8.370 nan 0.000 0.511 312 S N 3.732 119.091 115.700 -0.568 0.000 2.343 312 S HA -0.140 4.330 4.470 -0.000 0.000 0.219 312 S C 1.774 176.304 174.600 -0.116 0.000 1.033 312 S CA 0.968 58.947 58.200 -0.369 0.000 1.014 312 S CB 0.163 63.377 63.200 0.022 0.000 0.915 312 S HN 0.391 nan 8.310 nan 0.000 0.435 313 K N 1.525 121.906 120.400 -0.032 0.000 2.032 313 K HA 0.015 4.335 4.320 -0.000 0.000 0.209 313 K C 2.341 178.954 176.600 0.021 0.000 1.048 313 K CA 1.388 57.684 56.287 0.015 0.000 0.927 313 K CB -1.206 31.312 32.500 0.031 0.000 0.712 313 K HN 0.441 nan 8.250 nan 0.000 0.441 314 A N 0.946 123.781 122.820 0.025 0.000 1.908 314 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 314 A C 2.389 179.991 177.584 0.030 0.000 1.181 314 A CA 2.363 54.426 52.037 0.044 0.000 0.627 314 A CB -0.963 18.080 19.000 0.073 0.000 0.818 314 A HN 0.363 nan 8.150 nan 0.000 0.445 315 T N 0.527 115.083 114.554 0.004 0.000 2.639 315 T HA -0.074 4.276 4.350 -0.000 0.000 0.261 315 T C 1.839 176.589 174.700 0.083 0.000 1.053 315 T CA 1.462 63.602 62.100 0.067 0.000 1.158 315 T CB -0.516 68.436 68.868 0.139 0.000 0.863 315 T HN 0.351 nan 8.240 nan 0.000 0.413 316 L N 0.948 122.215 121.223 0.073 0.000 2.129 316 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 316 L C 2.660 179.569 176.870 0.065 0.000 1.087 316 L CA 1.435 56.318 54.840 0.072 0.000 0.757 316 L CB -0.613 41.484 42.059 0.063 0.000 0.896 316 L HN 0.374 nan 8.230 nan 0.000 0.434 317 Q N -0.720 119.113 119.800 0.056 0.000 2.425 317 Q HA 0.027 4.367 4.340 -0.000 0.000 0.204 317 Q C 0.510 176.542 176.000 0.054 0.000 0.933 317 Q CA 0.325 56.158 55.803 0.051 0.000 0.939 317 Q CB 0.295 29.059 28.738 0.043 0.000 1.044 317 Q HN 0.480 nan 8.270 nan 0.000 0.513 318 N N 0.557 119.296 118.700 0.065 0.000 2.433 318 N HA 0.171 4.911 4.740 -0.000 0.000 0.270 318 N C -0.828 174.735 175.510 0.088 0.000 1.354 318 N CA 0.031 53.121 53.050 0.066 0.000 0.889 318 N CB 0.658 39.179 38.487 0.058 0.000 1.285 318 N HN 0.137 nan 8.380 nan 0.000 0.503 319 N N 0.307 119.069 118.700 0.103 0.000 2.525 319 N HA 0.442 5.182 4.740 -0.000 0.000 0.288 319 N C -0.262 175.312 175.510 0.105 0.000 1.242 319 N CA -0.486 52.647 53.050 0.137 0.000 0.905 319 N CB 1.903 40.513 38.487 0.205 0.000 1.258 319 N HN -0.025 nan 8.380 nan 0.000 0.551 320 L N 2.853 124.136 121.223 0.100 0.000 2.360 320 L HA 0.178 4.517 4.340 -0.000 0.000 0.276 320 L C -0.821 176.092 176.870 0.073 0.000 1.121 320 L CA -1.244 53.630 54.840 0.056 0.000 0.845 320 L CB 0.561 42.625 42.059 0.009 0.000 1.143 320 L HN 0.419 nan 8.230 nan 0.000 0.452 321 P HA -0.242 nan 4.420 nan 0.000 0.224 321 P C 0.858 178.197 177.300 0.065 0.000 1.153 321 P CA 1.919 65.051 63.100 0.053 0.000 0.947 321 P CB 0.187 31.907 31.700 0.033 0.000 0.790 322 G N -1.466 107.367 108.800 0.056 0.000 3.969 322 G HA2 0.136 4.096 3.960 -0.000 0.000 0.291 322 G HA3 0.136 4.096 3.960 -0.000 0.000 0.291 322 G C -0.080 174.864 174.900 0.072 0.000 1.016 322 G CA -0.119 45.020 45.100 0.066 0.000 0.819 322 G HN 0.178 nan 8.290 nan 0.000 0.493 323 E N 0.922 121.166 120.200 0.073 0.000 2.437 323 E HA 0.175 4.525 4.350 -0.000 0.000 0.263 323 E C 1.079 177.729 176.600 0.083 0.000 1.030 323 E CA 0.512 56.910 56.400 -0.003 0.000 0.934 323 E CB 0.649 30.282 29.700 -0.112 0.000 0.943 323 E HN 0.250 nan 8.360 nan 0.000 0.444 324 K N 3.003 123.386 120.400 -0.028 0.000 2.425 324 K HA 0.225 4.545 4.320 -0.000 0.000 0.201 324 K C 1.033 177.661 176.600 0.046 0.000 1.128 324 K CA -0.270 56.103 56.287 0.143 0.000 1.000 324 K CB 0.798 33.355 32.500 0.096 0.000 0.961 324 K HN 0.235 nan 8.250 nan 0.000 0.555 325 R N -0.224 120.040 120.500 -0.393 0.000 2.610 325 R HA 0.191 4.531 4.340 -0.000 0.000 0.171 325 R C 0.137 175.917 176.300 -0.866 0.000 0.892 325 R CA 0.018 55.888 56.100 -0.383 0.000 1.086 325 R CB -0.373 29.844 30.300 -0.138 0.000 1.320 325 R HN -0.034 nan 8.270 nan 0.000 0.582 326 F N 2.319 121.718 119.950 -0.918 0.000 2.466 326 F HA 0.295 4.822 4.527 -0.000 0.000 0.363 326 F C -0.621 174.585 175.800 -0.990 0.000 1.109 326 F CA -0.034 57.516 58.000 -0.751 0.000 1.161 326 F CB 0.122 38.874 39.000 -0.413 0.000 1.117 326 F HN -0.180 nan 8.300 nan 0.000 0.539 327 F N 4.083 123.722 119.950 -0.518 0.000 2.620 327 F HA 0.492 5.019 4.527 -0.000 0.000 0.320 327 F C -0.538 175.127 175.800 -0.226 0.000 1.069 327 F CA -1.286 56.521 58.000 -0.322 0.000 0.953 327 F CB 1.764 40.527 39.000 -0.394 0.000 1.322 327 F HN 0.128 nan 8.300 nan 0.000 0.479 328 K N 1.405 121.931 120.400 0.210 0.000 2.426 328 K HA 0.777 5.097 4.320 -0.000 0.000 0.254 328 K C -2.136 174.584 176.600 0.200 0.000 0.936 328 K CA -0.485 55.906 56.287 0.173 0.000 0.801 328 K CB 1.959 34.539 32.500 0.134 0.000 1.139 328 K HN 0.527 nan 8.250 nan 0.000 0.424 329 V N 4.172 124.200 119.914 0.190 0.000 2.540 329 V HA 0.402 4.522 4.120 -0.000 0.000 0.302 329 V C -0.710 175.455 176.094 0.118 0.000 1.035 329 V CA -0.911 61.499 62.300 0.183 0.000 0.873 329 V CB 1.910 33.814 31.823 0.135 0.000 0.992 329 V HN 0.535 nan 8.190 nan 0.000 0.428 330 V N 3.483 123.472 119.914 0.125 0.000 2.417 330 V HA 0.694 4.814 4.120 -0.000 0.000 0.291 330 V C -0.028 176.066 176.094 -0.001 0.000 1.024 330 V CA -0.153 62.135 62.300 -0.019 0.000 0.861 330 V CB 1.748 33.516 31.823 -0.092 0.000 0.985 330 V HN 0.867 nan 8.190 nan 0.000 0.436 331 S N 3.800 119.441 115.700 -0.098 0.000 2.548 331 S HA 0.687 5.157 4.470 -0.000 0.000 0.276 331 S C -1.414 173.103 174.600 -0.138 0.000 1.129 331 S CA -0.571 57.617 58.200 -0.020 0.000 0.931 331 S CB 0.893 64.139 63.200 0.077 0.000 1.068 331 S HN 0.537 nan 8.310 nan 0.000 0.480 332 W N 3.234 124.424 121.300 -0.183 0.000 2.390 332 W HA 0.706 5.366 4.660 -0.000 0.000 0.362 332 W C -0.539 175.947 176.519 -0.056 0.000 1.206 332 W CA -0.163 56.975 57.345 -0.345 0.000 1.355 332 W CB 0.641 29.316 29.460 -1.308 0.000 1.278 332 W HN 0.674 nan 8.180 nan 0.000 0.653 333 Y N -1.260 119.026 120.300 -0.023 0.000 2.457 333 Y HA 0.190 4.740 4.550 -0.000 0.000 0.322 333 Y C -1.266 174.674 175.900 0.067 0.000 1.218 333 Y CA -2.072 56.042 58.100 0.023 0.000 1.116 333 Y CB 0.256 38.723 38.460 0.013 0.000 1.335 333 Y HN 0.371 nan 8.280 nan 0.000 0.452 334 D N 4.433 124.937 120.400 0.173 0.000 2.470 334 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 334 D C 0.818 177.224 176.300 0.176 0.000 1.196 334 D CA 0.311 54.400 54.000 0.148 0.000 0.979 334 D CB 0.328 41.299 40.800 0.286 0.000 1.059 334 D HN 0.817 nan 8.370 nan 0.000 0.515 335 N N 3.105 121.775 118.700 -0.050 0.000 2.184 335 N HA -0.251 4.489 4.740 -0.000 0.000 0.190 335 N C 0.812 176.463 175.510 0.235 0.000 1.011 335 N CA 1.266 54.359 53.050 0.073 0.000 0.867 335 N CB 0.029 38.410 38.487 -0.176 0.000 0.993 335 N HN 0.559 nan 8.380 nan 0.000 0.433 336 E N -0.199 120.161 120.200 0.266 0.000 2.045 336 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 336 E C 1.806 178.608 176.600 0.337 0.000 0.968 336 E CA 0.090 56.684 56.400 0.322 0.000 0.813 336 E CB -0.323 29.621 29.700 0.406 0.000 0.780 336 E HN 0.352 nan 8.360 nan 0.000 0.455 337 W N 1.741 123.114 121.300 0.122 0.000 2.329 337 W HA -0.233 4.427 4.660 -0.000 0.000 0.324 337 W C 2.397 179.004 176.519 0.147 0.000 1.222 337 W CA 1.905 59.280 57.345 0.050 0.000 1.270 337 W CB -0.192 29.280 29.460 0.020 0.000 1.167 337 W HN 0.094 nan 8.180 nan 0.000 0.467 338 A N -0.480 122.506 122.820 0.276 0.000 1.883 338 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 338 A C 1.764 179.426 177.584 0.130 0.000 1.186 338 A CA 1.915 54.037 52.037 0.140 0.000 0.624 338 A CB -1.783 17.342 19.000 0.208 0.000 0.822 338 A HN 0.547 nan 8.150 nan 0.000 0.444 339 Y N 1.452 121.812 120.300 0.100 0.000 2.165 339 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 339 Y C 2.758 178.661 175.900 0.004 0.000 1.155 339 Y CA 1.630 59.768 58.100 0.063 0.000 1.164 339 Y CB -0.479 38.040 38.460 0.097 0.000 0.978 339 Y HN 0.314 nan 8.280 nan 0.000 0.513 340 S N -0.840 114.819 115.700 -0.069 0.000 2.368 340 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 340 S C 1.609 176.015 174.600 -0.324 0.000 1.030 340 S CA 1.589 59.651 58.200 -0.230 0.000 0.999 340 S CB -0.529 62.531 63.200 -0.233 0.000 0.844 340 S HN 0.616 nan 8.310 nan 0.000 0.459 341 H N 1.146 119.983 119.070 -0.388 0.000 2.389 341 H HA 0.121 4.677 4.556 -0.000 0.000 0.299 341 H C 2.344 177.509 175.328 -0.271 0.000 1.081 341 H CA 1.124 56.965 56.048 -0.344 0.000 1.345 341 H CB 0.056 29.628 29.762 -0.316 0.000 1.393 341 H HN 0.047 nan 8.280 nan 0.000 0.520 342 R N 0.130 120.538 120.500 -0.155 0.000 2.096 342 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 342 R C 2.329 178.461 176.300 -0.279 0.000 1.127 342 R CA 0.752 56.733 56.100 -0.199 0.000 0.968 342 R CB -0.909 29.269 30.300 -0.203 0.000 0.861 342 R HN 0.252 nan 8.270 nan 0.000 0.440 343 V N 0.662 120.336 119.914 -0.399 0.000 2.343 343 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 343 V C 2.544 178.489 176.094 -0.247 0.000 1.051 343 V CA 1.565 63.655 62.300 -0.350 0.000 1.036 343 V CB -0.477 31.120 31.823 -0.377 0.000 0.654 343 V HN 0.020 nan 8.190 nan 0.000 0.451 344 V N 0.082 119.843 119.914 -0.256 0.000 2.358 344 V HA -0.234 3.885 4.120 -0.000 0.000 0.246 344 V C 2.287 178.268 176.094 -0.188 0.000 1.047 344 V CA 2.081 64.242 62.300 -0.231 0.000 1.035 344 V CB -0.703 30.948 31.823 -0.287 0.000 0.658 344 V HN 0.552 nan 8.190 nan 0.000 0.452 345 D N 0.019 120.319 120.400 -0.166 0.000 2.123 345 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 345 D C 2.000 178.241 176.300 -0.098 0.000 0.992 345 D CA 1.234 55.167 54.000 -0.113 0.000 0.833 345 D CB -0.322 40.421 40.800 -0.094 0.000 0.954 345 D HN 0.353 nan 8.370 nan 0.000 0.455 346 L N 0.730 121.869 121.223 -0.139 0.000 2.042 346 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 346 L C 2.218 179.011 176.870 -0.128 0.000 1.076 346 L CA 1.336 56.093 54.840 -0.137 0.000 0.749 346 L CB -0.501 41.456 42.059 -0.170 0.000 0.893 346 L HN -0.128 nan 8.230 nan 0.000 0.432 347 V N 0.067 119.886 119.914 -0.159 0.000 2.295 347 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 347 V C 2.709 178.644 176.094 -0.265 0.000 1.049 347 V CA 2.169 64.346 62.300 -0.206 0.000 1.024 347 V CB -0.651 31.046 31.823 -0.209 0.000 0.648 347 V HN 0.471 nan 8.190 nan 0.000 0.447 348 R N -1.345 119.035 120.500 -0.201 0.000 2.120 348 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 348 R C 2.267 178.490 176.300 -0.130 0.000 1.123 348 R CA 1.873 57.862 56.100 -0.185 0.000 0.975 348 R CB -0.469 29.752 30.300 -0.131 0.000 0.866 348 R HN 0.639 nan 8.270 nan 0.000 0.446 349 Y N 1.158 121.347 120.300 -0.186 0.000 2.153 349 Y HA -0.133 4.417 4.550 -0.000 0.000 0.289 349 Y C 2.260 178.071 175.900 -0.149 0.000 1.127 349 Y CA 1.543 59.559 58.100 -0.140 0.000 1.131 349 Y CB -0.092 38.287 38.460 -0.135 0.000 0.995 349 Y HN -0.132 nan 8.280 nan 0.000 0.505 350 M N -0.121 119.392 119.600 -0.146 0.000 2.065 350 M HA -0.257 4.223 4.480 -0.000 0.000 0.259 350 M C 2.491 178.758 176.300 -0.055 0.000 1.069 350 M CA 1.959 57.097 55.300 -0.270 0.000 1.110 350 M CB -0.682 31.690 32.600 -0.381 0.000 1.328 350 M HN 0.420 nan 8.290 nan 0.000 0.405 351 A N 0.404 123.094 122.820 -0.216 0.000 1.917 351 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 351 A C 2.374 179.891 177.584 -0.111 0.000 1.182 351 A CA 2.201 54.085 52.037 -0.254 0.000 0.633 351 A CB -1.090 17.528 19.000 -0.637 0.000 0.819 351 A HN 0.541 nan 8.150 nan 0.000 0.448 352 A N -0.730 121.987 122.820 -0.172 0.000 1.933 352 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 352 A C 2.130 179.635 177.584 -0.132 0.000 1.175 352 A CA 2.096 54.041 52.037 -0.154 0.000 0.628 352 A CB -0.366 18.515 19.000 -0.198 0.000 0.814 352 A HN 0.531 nan 8.150 nan 0.000 0.444 353 K N -0.601 119.702 120.400 -0.162 0.000 2.167 353 K HA -0.083 4.236 4.320 -0.000 0.000 0.203 353 K C 1.233 177.862 176.600 0.048 0.000 1.052 353 K CA 1.160 57.398 56.287 -0.080 0.000 0.956 353 K CB -0.018 32.437 32.500 -0.075 0.000 0.735 353 K HN 0.355 nan 8.250 nan 0.000 0.451 354 D N 0.345 120.828 120.400 0.138 0.000 2.144 354 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 354 D C 1.677 178.028 176.300 0.084 0.000 0.984 354 D CA 1.286 55.380 54.000 0.156 0.000 0.834 354 D CB -0.013 40.947 40.800 0.266 0.000 0.955 354 D HN 0.315 nan 8.370 nan 0.000 0.465 355 A N 1.131 123.987 122.820 0.059 0.000 1.897 355 A HA 0.063 4.382 4.320 -0.000 0.000 0.215 355 A C 2.338 179.927 177.584 0.008 0.000 1.181 355 A CA 1.816 53.872 52.037 0.032 0.000 0.620 355 A CB -0.645 18.363 19.000 0.014 0.000 0.821 355 A HN 0.210 nan 8.150 nan 0.000 0.443 356 A N 0.594 123.409 122.820 -0.008 0.000 1.883 356 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 356 A C 2.473 180.051 177.584 -0.010 0.000 1.186 356 A CA 2.567 54.594 52.037 -0.017 0.000 0.624 356 A CB -1.074 17.906 19.000 -0.034 0.000 0.822 356 A HN 1.072 nan 8.150 nan 0.000 0.444 357 S N -1.316 114.380 115.700 -0.007 0.000 2.515 357 S HA 0.200 4.670 4.470 -0.000 0.000 0.231 357 S C 0.783 175.381 174.600 -0.004 0.000 0.987 357 S CA 0.740 58.934 58.200 -0.011 0.000 0.936 357 S CB -0.720 62.467 63.200 -0.022 0.000 0.766 357 S HN 0.920 nan 8.310 nan 0.000 0.528 358 S N 0.000 115.703 115.700 0.005 0.000 2.498 358 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 358 S CA 0.000 58.205 58.200 0.008 0.000 1.107 358 S CB 0.000 63.201 63.200 0.002 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517