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 3g3y_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVLKIISWNV NGLRAVHRKG FLKWFMEEKP DILCLQEIKA APEQLPRKLR DATA SEQUENCE HVEGYRSFFT PAERKGYSGV AMYTKVPPSS LREGFGVERF DTEGRIQIAD DATA SEQUENCE FDDFLLYNIY FPNGKMSEER LKYKLEFYDA FLEDVNRERD SGRNVIICGD DATA SEQUENCE FNTAHREIDL ARPKENSNVS GFLPVERAWI DKFIENGYVD TFRMFNSDPG DATA SEQUENCE QYTWWSYRTR ARERNVGWRL DYFFVNEEFK GKVKRSWILS DVMGSDHCPI DATA SEQUENCE GLEIELL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.039 0.000 1.274 2 A CA 0.000 52.059 52.037 0.036 0.000 0.836 2 A CB 0.000 19.029 19.000 0.049 0.000 0.831 3 V N 1.726 121.657 119.914 0.027 0.000 2.509 3 V HA 0.617 4.725 4.120 -0.019 0.000 0.284 3 V C 0.032 176.157 176.094 0.051 0.000 1.047 3 V CA -0.347 61.969 62.300 0.028 0.000 0.952 3 V CB 1.269 33.094 31.823 0.004 0.000 0.988 3 V HN 0.779 nan 8.190 nan 0.000 0.469 4 L N 4.515 125.779 121.223 0.068 0.000 2.349 4 L HA 0.556 4.885 4.340 -0.019 0.000 0.278 4 L C -0.191 176.732 176.870 0.089 0.000 0.996 4 L CA -0.439 54.456 54.840 0.092 0.000 0.825 4 L CB 1.472 43.615 42.059 0.141 0.000 1.243 4 L HN 0.683 nan 8.230 nan 0.000 0.412 5 K N 5.630 126.097 120.400 0.111 0.000 2.240 5 K HA 0.604 4.913 4.320 -0.019 0.000 0.271 5 K C -1.267 175.426 176.600 0.154 0.000 1.018 5 K CA -0.328 56.048 56.287 0.149 0.000 0.874 5 K CB 0.806 33.421 32.500 0.191 0.000 1.098 5 K HN 0.543 nan 8.250 nan 0.000 0.458 6 I N 5.637 126.267 120.570 0.100 0.000 2.433 6 I HA 0.365 4.523 4.170 -0.019 0.000 0.292 6 I C -0.462 175.774 176.117 0.199 0.000 1.001 6 I CA -1.007 60.399 61.300 0.177 0.000 1.119 6 I CB 1.587 39.708 38.000 0.203 0.000 1.289 6 I HN 0.455 nan 8.210 nan 0.000 0.438 7 I N 4.147 124.917 120.570 0.333 0.000 2.433 7 I HA 0.341 4.499 4.170 -0.019 0.000 0.292 7 I C -0.021 176.348 176.117 0.421 0.000 1.001 7 I CA -0.313 61.195 61.300 0.347 0.000 1.119 7 I CB 1.789 40.000 38.000 0.351 0.000 1.289 7 I HN 0.478 nan 8.210 nan 0.000 0.438 8 S N 5.929 121.852 115.700 0.372 0.000 2.472 8 S HA 0.683 5.141 4.470 -0.019 0.000 0.303 8 S C -1.817 172.943 174.600 0.267 0.000 1.099 8 S CA -0.328 58.000 58.200 0.212 0.000 1.077 8 S CB 1.151 64.305 63.200 -0.075 0.000 1.031 8 S HN 0.499 nan 8.310 nan 0.000 0.487 9 W N 5.687 126.992 121.300 0.007 0.000 3.216 9 W HA 0.364 5.012 4.660 -0.020 0.000 0.335 9 W C -1.304 175.142 176.519 -0.121 0.000 1.077 9 W CA -1.124 56.198 57.345 -0.039 0.000 1.252 9 W CB 0.845 30.286 29.460 -0.031 0.000 1.312 9 W HN 0.652 nan 8.180 nan 0.000 0.446 10 N N 4.013 122.715 118.700 0.003 0.000 2.402 10 N HA 0.114 4.842 4.740 -0.019 0.000 0.252 10 N C 0.708 175.916 175.510 -0.505 0.000 1.118 10 N CA 0.253 53.076 53.050 -0.378 0.000 0.945 10 N CB 1.342 39.370 38.487 -0.764 0.000 1.147 10 N HN 0.379 nan 8.380 nan 0.000 0.495 11 V N 1.283 120.783 119.914 -0.691 0.000 3.623 11 V HA 0.122 4.231 4.120 -0.019 0.000 0.271 11 V C 0.799 176.623 176.094 -0.450 0.000 1.248 11 V CA 0.110 61.880 62.300 -0.883 0.000 1.156 11 V CB -1.361 29.892 31.823 -0.950 0.000 0.870 11 V HN 0.801 nan 8.190 nan 0.000 0.453 12 N N 1.542 120.064 118.700 -0.297 0.000 2.705 12 N HA -0.044 4.685 4.740 -0.019 0.000 0.255 12 N C 0.324 175.750 175.510 -0.141 0.000 1.008 12 N CA 1.442 54.410 53.050 -0.137 0.000 0.742 12 N CB -1.369 37.144 38.487 0.043 0.000 0.906 12 N HN 1.941 nan 8.380 nan 0.000 0.541 13 G N -0.503 108.171 108.800 -0.211 0.000 3.421 13 G HA2 -0.114 3.835 3.960 -0.019 0.000 0.686 13 G HA3 -0.114 3.835 3.960 -0.019 0.000 0.686 13 G C 0.408 175.175 174.900 -0.222 0.000 1.056 13 G CA -0.134 44.861 45.100 -0.174 0.000 0.891 13 G HN 0.691 nan 8.290 nan 0.000 0.514 14 L N 2.637 123.723 121.223 -0.230 0.000 2.179 14 L HA 0.241 4.569 4.340 -0.019 0.000 0.208 14 L C 2.688 179.449 176.870 -0.182 0.000 1.096 14 L CA 2.048 56.713 54.840 -0.290 0.000 0.779 14 L CB -0.318 41.592 42.059 -0.250 0.000 0.922 14 L HN 0.675 nan 8.230 nan 0.000 0.443 15 R N -0.603 119.839 120.500 -0.097 0.000 2.075 15 R HA -0.058 4.270 4.340 -0.019 0.000 0.232 15 R C 2.272 178.580 176.300 0.014 0.000 1.126 15 R CA 1.131 57.231 56.100 0.001 0.000 0.963 15 R CB -0.564 29.733 30.300 -0.007 0.000 0.858 15 R HN 0.503 nan 8.270 nan 0.000 0.435 16 A N 1.026 123.822 122.820 -0.040 0.000 1.892 16 A HA -0.178 4.131 4.320 -0.019 0.000 0.218 16 A C 2.320 179.891 177.584 -0.022 0.000 1.188 16 A CA 2.150 54.167 52.037 -0.033 0.000 0.631 16 A CB -0.782 18.192 19.000 -0.044 0.000 0.822 16 A HN 0.276 nan 8.150 nan 0.000 0.447 17 V N -2.856 117.015 119.914 -0.073 0.000 2.719 17 V HA -0.130 3.978 4.120 -0.019 0.000 0.252 17 V C 2.298 178.466 176.094 0.125 0.000 1.065 17 V CA 2.399 64.680 62.300 -0.031 0.000 1.086 17 V CB -1.333 30.350 31.823 -0.234 0.000 0.700 17 V HN 0.694 nan 8.190 nan 0.000 0.467 18 H N 1.341 120.412 119.070 0.001 0.000 2.321 18 H HA -0.039 4.505 4.556 -0.019 0.000 0.300 18 H C 2.404 177.803 175.328 0.119 0.000 1.087 18 H CA 2.314 58.433 56.048 0.117 0.000 1.319 18 H CB -0.260 29.534 29.762 0.053 0.000 1.379 18 H HN 0.264 nan 8.280 nan 0.000 0.501 19 R N 0.330 120.763 120.500 -0.112 0.000 2.159 19 R HA -0.086 4.242 4.340 -0.019 0.000 0.237 19 R C 1.646 177.913 176.300 -0.055 0.000 1.131 19 R CA 1.446 57.462 56.100 -0.139 0.000 0.982 19 R CB -0.010 30.257 30.300 -0.054 0.000 0.868 19 R HN 0.409 nan 8.270 nan 0.000 0.453 20 K N -0.604 119.809 120.400 0.021 0.000 2.444 20 K HA 0.058 4.366 4.320 -0.019 0.000 0.193 20 K C 0.552 177.223 176.600 0.118 0.000 1.024 20 K CA 0.555 56.883 56.287 0.067 0.000 1.077 20 K CB 0.733 33.288 32.500 0.091 0.000 0.833 20 K HN 0.341 nan 8.250 nan 0.000 0.517 21 G N 1.821 110.694 108.800 0.122 0.000 2.203 21 G HA2 -0.280 3.669 3.960 -0.019 0.000 0.231 21 G HA3 -0.280 3.669 3.960 -0.019 0.000 0.231 21 G C 0.311 175.399 174.900 0.313 0.000 1.058 21 G CA 0.013 45.218 45.100 0.175 0.000 0.781 21 G HN 0.424 nan 8.290 nan 0.000 0.496 22 F N 0.282 120.377 119.950 0.242 0.000 2.126 22 F HA 0.025 4.540 4.527 -0.020 0.000 0.299 22 F C 2.320 178.389 175.800 0.449 0.000 1.096 22 F CA 2.141 60.356 58.000 0.359 0.000 1.255 22 F CB -0.153 38.986 39.000 0.232 0.000 0.997 22 F HN 0.233 nan 8.300 nan 0.000 0.479 23 L N 0.412 121.807 121.223 0.288 0.000 2.127 23 L HA -0.238 4.090 4.340 -0.019 0.000 0.211 23 L C 2.638 179.558 176.870 0.083 0.000 1.089 23 L CA 1.724 56.657 54.840 0.155 0.000 0.757 23 L CB -0.671 41.568 42.059 0.299 0.000 0.899 23 L HN 0.207 nan 8.230 nan 0.000 0.434 24 K N -0.526 119.954 120.400 0.133 0.000 2.062 24 K HA -0.242 4.067 4.320 -0.019 0.000 0.205 24 K C 2.105 178.764 176.600 0.099 0.000 1.051 24 K CA 1.442 57.788 56.287 0.098 0.000 0.941 24 K CB -0.257 32.312 32.500 0.116 0.000 0.719 24 K HN 0.294 nan 8.250 nan 0.000 0.440 25 W N 0.861 122.167 121.300 0.010 0.000 2.358 25 W HA -0.213 4.435 4.660 -0.020 0.000 0.303 25 W C 1.609 178.137 176.519 0.014 0.000 1.208 25 W CA 1.410 58.764 57.345 0.016 0.000 1.274 25 W CB -0.477 29.019 29.460 0.061 0.000 1.138 25 W HN 0.093 nan 8.180 nan 0.000 0.515 26 F N 0.263 119.979 119.950 -0.389 0.000 2.095 26 F HA -0.316 4.200 4.527 -0.019 0.000 0.298 26 F C 2.029 177.537 175.800 -0.487 0.000 1.104 26 F CA 1.408 59.022 58.000 -0.645 0.000 1.232 26 F CB -0.197 38.408 39.000 -0.658 0.000 0.987 26 F HN -0.142 nan 8.300 nan 0.000 0.475 27 M N 0.450 119.877 119.600 -0.288 0.000 2.374 27 M HA -0.144 4.325 4.480 -0.019 0.000 0.264 27 M C 1.806 177.974 176.300 -0.220 0.000 1.067 27 M CA 1.233 56.365 55.300 -0.280 0.000 1.103 27 M CB -0.877 31.616 32.600 -0.178 0.000 1.402 27 M HN 0.182 nan 8.290 nan 0.000 0.444 28 E N -0.718 119.338 120.200 -0.239 0.000 2.076 28 E HA -0.194 4.144 4.350 -0.019 0.000 0.190 28 E C 1.798 178.239 176.600 -0.265 0.000 0.979 28 E CA 0.860 57.135 56.400 -0.208 0.000 0.807 28 E CB 0.197 29.790 29.700 -0.178 0.000 0.761 28 E HN 0.322 nan 8.360 nan 0.000 0.454 29 E N 1.044 120.958 120.200 -0.477 0.000 2.112 29 E HA -0.060 4.278 4.350 -0.019 0.000 0.190 29 E C -0.202 176.284 176.600 -0.189 0.000 0.979 29 E CA 0.599 56.742 56.400 -0.429 0.000 0.814 29 E CB 0.108 29.255 29.700 -0.921 0.000 0.762 29 E HN -0.004 nan 8.360 nan 0.000 0.460 30 K N 0.561 120.864 120.400 -0.162 0.000 3.689 30 K HA -0.154 4.155 4.320 -0.019 0.000 0.276 30 K C -2.459 174.202 176.600 0.102 0.000 0.932 30 K CA 0.372 56.647 56.287 -0.019 0.000 0.758 30 K CB -1.094 31.380 32.500 -0.044 0.000 1.500 30 K HN 0.267 nan 8.250 nan 0.000 0.448 31 P HA 0.067 nan 4.420 nan 0.000 0.274 31 P C 0.257 177.765 177.300 0.347 0.000 1.237 31 P CA -0.351 62.909 63.100 0.267 0.000 0.793 31 P CB 0.643 32.526 31.700 0.305 0.000 0.977 32 D N 0.499 121.050 120.400 0.250 0.000 2.137 32 D HA 0.023 4.652 4.640 -0.019 0.000 0.202 32 D C 0.681 177.168 176.300 0.311 0.000 0.970 32 D CA 1.485 55.608 54.000 0.206 0.000 0.837 32 D CB 0.266 41.133 40.800 0.112 0.000 0.981 32 D HN 0.341 nan 8.370 nan 0.000 0.475 33 I N 1.045 121.800 120.570 0.308 0.000 2.582 33 I HA 0.264 4.422 4.170 -0.019 0.000 0.292 33 I C -0.786 175.554 176.117 0.373 0.000 1.066 33 I CA -0.603 60.903 61.300 0.343 0.000 1.053 33 I CB 3.192 41.313 38.000 0.202 0.000 1.241 33 I HN -0.188 nan 8.210 nan 0.000 0.421 34 L N 5.562 127.017 121.223 0.387 0.000 2.325 34 L HA 0.559 4.887 4.340 -0.019 0.000 0.281 34 L C -1.207 175.846 176.870 0.304 0.000 1.004 34 L CA -0.379 54.648 54.840 0.312 0.000 0.823 34 L CB 1.457 43.584 42.059 0.113 0.000 1.236 34 L HN 0.724 nan 8.230 nan 0.000 0.415 35 C N 5.820 125.291 119.300 0.285 0.000 2.303 35 C HA 0.590 5.038 4.460 -0.019 0.000 0.326 35 C C 0.113 175.196 174.990 0.154 0.000 1.285 35 C CA -0.686 58.455 59.018 0.205 0.000 1.675 35 C CB 0.746 28.603 27.740 0.194 0.000 2.289 35 C HN 0.595 nan 8.230 nan 0.000 0.512 36 L N 3.393 124.654 121.223 0.064 0.000 2.365 36 L HA 0.551 4.880 4.340 -0.019 0.000 0.273 36 L C -0.646 176.145 176.870 -0.133 0.000 1.000 36 L CA -0.426 54.398 54.840 -0.026 0.000 0.819 36 L CB 1.679 43.708 42.059 -0.051 0.000 1.284 36 L HN 0.601 nan 8.230 nan 0.000 0.418 37 Q N 1.234 120.892 119.800 -0.237 0.000 2.345 37 Q HA 0.434 4.762 4.340 -0.019 0.000 0.268 37 Q C -0.886 174.774 176.000 -0.567 0.000 1.054 37 Q CA -0.733 54.831 55.803 -0.398 0.000 0.835 37 Q CB 1.906 30.386 28.738 -0.430 0.000 1.339 37 Q HN 0.480 nan 8.270 nan 0.000 0.447 38 E N 1.562 121.342 120.200 -0.700 0.000 2.266 38 E HA -0.198 4.141 4.350 -0.019 0.000 0.209 38 E C -0.066 176.314 176.600 -0.366 0.000 1.286 38 E CA -0.306 55.721 56.400 -0.621 0.000 0.677 38 E CB -0.323 28.962 29.700 -0.692 0.000 1.173 38 E HN 0.596 nan 8.360 nan 0.000 0.384 39 I N 1.038 121.452 120.570 -0.261 0.000 2.233 39 I HA -0.168 3.991 4.170 -0.019 0.000 0.243 39 I C 2.145 178.174 176.117 -0.146 0.000 1.093 39 I CA 1.922 63.125 61.300 -0.162 0.000 1.380 39 I CB -0.885 37.097 38.000 -0.030 0.000 1.067 39 I HN 0.531 nan 8.210 nan 0.000 0.413 40 K N -0.857 119.463 120.400 -0.133 0.000 6.796 40 K HA -0.243 4.065 4.320 -0.019 0.000 0.469 40 K C 0.910 177.469 176.600 -0.068 0.000 0.368 40 K CA 1.458 57.690 56.287 -0.090 0.000 1.945 40 K CB -1.766 30.684 32.500 -0.084 0.000 0.693 40 K HN 0.390 nan 8.250 nan 0.000 0.773 41 A N 1.297 124.063 122.820 -0.090 0.000 2.406 41 A HA 0.532 4.841 4.320 -0.019 0.000 0.243 41 A C 0.312 177.830 177.584 -0.110 0.000 1.082 41 A CA 0.536 52.515 52.037 -0.098 0.000 0.786 41 A CB 0.322 19.248 19.000 -0.124 0.000 1.029 41 A HN 0.515 nan 8.150 nan 0.000 0.495 42 A N 2.631 125.386 122.820 -0.108 0.000 2.350 42 A HA 0.530 4.838 4.320 -0.019 0.000 0.293 42 A C -1.373 176.097 177.584 -0.190 0.000 1.231 42 A CA -1.262 50.706 52.037 -0.115 0.000 0.883 42 A CB -0.309 18.642 19.000 -0.082 0.000 1.133 42 A HN 0.572 nan 8.150 nan 0.000 0.533 43 P HA -0.279 nan 4.420 nan 0.000 0.217 43 P C 1.465 178.566 177.300 -0.331 0.000 1.162 43 P CA 1.884 64.720 63.100 -0.440 0.000 0.901 43 P CB 0.141 31.648 31.700 -0.321 0.000 0.793 44 E N 0.173 120.258 120.200 -0.191 0.000 2.209 44 E HA -0.221 4.117 4.350 -0.019 0.000 0.196 44 E C 1.019 177.533 176.600 -0.142 0.000 0.993 44 E CA 1.332 57.648 56.400 -0.140 0.000 0.819 44 E CB -0.948 28.702 29.700 -0.084 0.000 0.745 44 E HN 0.446 nan 8.360 nan 0.000 0.477 45 Q N 0.495 120.206 119.800 -0.148 0.000 2.186 45 Q HA 0.348 4.677 4.340 -0.019 0.000 0.241 45 Q C -0.179 175.737 176.000 -0.141 0.000 0.849 45 Q CA -0.321 55.409 55.803 -0.122 0.000 1.053 45 Q CB 0.692 29.378 28.738 -0.088 0.000 1.146 45 Q HN 0.179 nan 8.270 nan 0.000 0.475 46 L N 1.505 122.606 121.223 -0.203 0.000 2.418 46 L HA 0.319 4.647 4.340 -0.019 0.000 0.265 46 L C -2.013 174.755 176.870 -0.169 0.000 1.143 46 L CA -1.978 52.734 54.840 -0.212 0.000 0.809 46 L CB 0.354 42.215 42.059 -0.331 0.000 1.124 46 L HN -0.054 nan 8.230 nan 0.000 0.456 47 P HA -0.033 nan 4.420 nan 0.000 0.263 47 P C 0.104 177.341 177.300 -0.105 0.000 1.175 47 P CA 0.181 63.219 63.100 -0.103 0.000 0.761 47 P CB 0.451 32.077 31.700 -0.124 0.000 0.794 48 R N 3.314 123.765 120.500 -0.082 0.000 2.105 48 R HA -0.191 4.137 4.340 -0.019 0.000 0.239 48 R C 1.497 177.786 176.300 -0.018 0.000 1.135 48 R CA 1.691 57.730 56.100 -0.102 0.000 0.967 48 R CB -0.095 30.160 30.300 -0.075 0.000 0.861 48 R HN 0.389 nan 8.270 nan 0.000 0.442 49 K N -0.202 120.217 120.400 0.031 0.000 2.209 49 K HA -0.140 4.169 4.320 -0.019 0.000 0.204 49 K C 1.764 178.444 176.600 0.133 0.000 1.048 49 K CA 0.825 57.170 56.287 0.097 0.000 0.940 49 K CB -0.029 32.542 32.500 0.118 0.000 0.729 49 K HN 0.121 nan 8.250 nan 0.000 0.451 50 L N 0.691 121.949 121.223 0.059 0.000 2.307 50 L HA 0.028 4.357 4.340 -0.019 0.000 0.211 50 L C 1.931 179.003 176.870 0.336 0.000 1.099 50 L CA 1.260 56.174 54.840 0.123 0.000 0.816 50 L CB -0.014 41.960 42.059 -0.142 0.000 0.952 50 L HN -0.011 nan 8.230 nan 0.000 0.455 51 R N -1.591 119.030 120.500 0.203 0.000 2.080 51 R HA 0.049 4.377 4.340 -0.019 0.000 0.222 51 R C 0.035 176.688 176.300 0.588 0.000 1.107 51 R CA 0.585 56.866 56.100 0.301 0.000 0.980 51 R CB 0.054 30.306 30.300 -0.079 0.000 0.879 51 R HN 0.314 nan 8.270 nan 0.000 0.439 52 H N 0.092 119.295 119.070 0.222 0.000 2.439 52 H HA 0.251 4.796 4.556 -0.019 0.000 0.239 52 H C -0.962 174.490 175.328 0.208 0.000 1.432 52 H CA -0.809 55.356 56.048 0.195 0.000 1.373 52 H CB 0.481 30.312 29.762 0.116 0.000 1.463 52 H HN -0.171 nan 8.280 nan 0.000 0.530 53 V N 2.468 122.621 119.914 0.399 0.000 2.461 53 V HA 0.058 4.167 4.120 -0.019 0.000 0.275 53 V C 0.798 177.050 176.094 0.263 0.000 1.047 53 V CA -0.849 61.618 62.300 0.279 0.000 0.955 53 V CB 0.722 32.678 31.823 0.222 0.000 0.988 53 V HN 0.707 nan 8.190 nan 0.000 0.471 54 E N 3.963 124.260 120.200 0.161 0.000 2.414 54 E HA 0.406 4.744 4.350 -0.019 0.000 0.263 54 E C 1.041 177.696 176.600 0.091 0.000 1.000 54 E CA 0.337 56.802 56.400 0.108 0.000 0.914 54 E CB 0.516 30.249 29.700 0.054 0.000 0.948 54 E HN 1.023 nan 8.360 nan 0.000 0.444 55 G N 2.189 110.996 108.800 0.012 0.000 2.195 55 G HA2 -0.279 3.670 3.960 -0.019 0.000 0.246 55 G HA3 -0.279 3.670 3.960 -0.019 0.000 0.246 55 G C -0.527 174.202 174.900 -0.284 0.000 0.984 55 G CA 0.320 45.323 45.100 -0.162 0.000 0.633 55 G HN 0.529 nan 8.290 nan 0.000 0.525 56 Y N -0.603 119.741 120.300 0.073 0.000 2.462 56 Y HA 0.753 5.291 4.550 -0.020 0.000 0.346 56 Y C 0.401 176.364 175.900 0.105 0.000 0.976 56 Y CA -1.141 57.053 58.100 0.156 0.000 1.044 56 Y CB 1.596 40.248 38.460 0.319 0.000 1.230 56 Y HN 0.206 nan 8.280 nan 0.000 0.455 57 R N 1.550 122.190 120.500 0.232 0.000 2.368 57 R HA 0.614 4.943 4.340 -0.019 0.000 0.302 57 R C -0.726 175.460 176.300 -0.190 0.000 1.002 57 R CA -0.333 55.747 56.100 -0.033 0.000 0.929 57 R CB 0.842 31.125 30.300 -0.027 0.000 1.073 57 R HN 0.746 nan 8.270 nan 0.000 0.464 58 S N 3.107 118.529 115.700 -0.462 0.000 2.537 58 S HA 0.675 5.133 4.470 -0.019 0.000 0.301 58 S C -0.912 173.086 174.600 -1.002 0.000 1.092 58 S CA -0.713 57.089 58.200 -0.663 0.000 1.048 58 S CB 0.998 63.911 63.200 -0.479 0.000 1.053 58 S HN 0.400 nan 8.310 nan 0.000 0.501 59 F N 1.053 120.732 119.950 -0.452 0.000 2.562 59 F HA 0.573 5.089 4.527 -0.019 0.000 0.319 59 F C -1.058 174.427 175.800 -0.524 0.000 1.154 59 F CA -0.890 56.937 58.000 -0.287 0.000 0.931 59 F CB 1.451 40.356 39.000 -0.158 0.000 1.198 59 F HN 0.513 nan 8.300 nan 0.000 0.444 60 F N 0.981 120.957 119.950 0.043 0.000 2.467 60 F HA 0.551 5.066 4.527 -0.019 0.000 0.336 60 F C 0.159 175.959 175.800 -0.001 0.000 1.123 60 F CA -0.804 57.185 58.000 -0.018 0.000 0.964 60 F CB 2.310 41.276 39.000 -0.058 0.000 1.136 60 F HN 0.253 nan 8.300 nan 0.000 0.447 61 T N 4.868 119.493 114.554 0.118 0.000 3.154 61 T HA 0.302 4.641 4.350 -0.019 0.000 0.381 61 T C -2.703 172.021 174.700 0.040 0.000 1.368 61 T CA -1.442 60.690 62.100 0.053 0.000 1.155 61 T CB 0.537 69.400 68.868 -0.009 0.000 1.120 61 T HN 0.174 nan 8.240 nan 0.000 0.570 62 P HA 0.501 nan 4.420 nan 0.000 0.281 62 P C -0.338 176.971 177.300 0.015 0.000 1.249 62 P CA -0.559 62.554 63.100 0.022 0.000 0.810 62 P CB 0.805 32.515 31.700 0.016 0.000 1.008 63 A N 1.830 124.660 122.820 0.017 0.000 2.346 63 A HA 0.094 4.403 4.320 -0.019 0.000 0.252 63 A C 1.455 179.073 177.584 0.057 0.000 1.089 63 A CA -0.139 51.932 52.037 0.057 0.000 0.797 63 A CB -0.338 18.738 19.000 0.127 0.000 1.047 63 A HN 0.627 nan 8.150 nan 0.000 0.494 64 E N -0.126 120.110 120.200 0.059 0.000 2.106 64 E HA -0.114 4.224 4.350 -0.019 0.000 0.192 64 E C 0.897 177.516 176.600 0.032 0.000 0.984 64 E CA 0.537 56.956 56.400 0.032 0.000 0.806 64 E CB 0.036 29.746 29.700 0.017 0.000 0.750 64 E HN 0.554 nan 8.360 nan 0.000 0.458 65 R N 2.178 122.714 120.500 0.061 0.000 2.401 65 R HA 0.043 4.372 4.340 -0.019 0.000 0.299 65 R C -0.426 175.921 176.300 0.078 0.000 1.064 65 R CA -0.049 56.075 56.100 0.040 0.000 1.000 65 R CB 0.485 30.773 30.300 -0.021 0.000 0.973 65 R HN -0.111 nan 8.270 nan 0.000 0.438 66 K N 2.131 122.549 120.400 0.031 0.000 2.436 66 K HA 0.047 4.355 4.320 -0.019 0.000 0.275 66 K C 0.806 177.438 176.600 0.053 0.000 0.999 66 K CA 0.884 57.187 56.287 0.026 0.000 0.980 66 K CB 0.582 33.081 32.500 -0.001 0.000 0.919 66 K HN 0.946 nan 8.250 nan 0.000 0.484 67 G N 1.668 110.492 108.800 0.040 0.000 2.166 67 G HA2 -0.313 3.635 3.960 -0.019 0.000 0.260 67 G HA3 -0.313 3.635 3.960 -0.019 0.000 0.260 67 G C -0.605 174.357 174.900 0.104 0.000 0.986 67 G CA 0.624 45.748 45.100 0.040 0.000 0.683 67 G HN 0.627 nan 8.290 nan 0.000 0.527 68 Y N 0.272 120.551 120.300 -0.035 0.000 2.425 68 Y HA 0.574 5.113 4.550 -0.019 0.000 0.344 68 Y C 0.767 176.660 175.900 -0.011 0.000 0.969 68 Y CA 0.271 58.358 58.100 -0.023 0.000 1.052 68 Y CB 1.742 40.186 38.460 -0.026 0.000 1.215 68 Y HN 1.038 nan 8.280 nan 0.000 0.451 69 S N 3.369 118.706 115.700 -0.606 0.000 3.736 69 S HA -0.024 4.435 4.470 -0.019 0.000 0.627 69 S C 0.167 174.608 174.600 -0.265 0.000 2.426 69 S CA 2.279 60.181 58.200 -0.497 0.000 4.022 69 S CB -1.805 60.980 63.200 -0.691 0.000 0.237 69 S HN 2.771 nan 8.310 nan 0.000 0.967 70 G N -0.942 107.758 108.800 -0.166 0.000 2.719 70 G HA2 0.391 4.340 3.960 -0.019 0.000 0.686 70 G HA3 0.391 4.340 3.960 -0.019 0.000 0.686 70 G C -0.320 174.502 174.900 -0.130 0.000 1.201 70 G CA -0.055 44.986 45.100 -0.100 0.000 0.768 70 G HN 2.118 nan 8.290 nan 0.000 0.629 71 V N -1.017 118.851 119.914 -0.076 0.000 3.141 71 V HA 1.113 5.221 4.120 -0.019 0.000 0.312 71 V C 0.377 176.422 176.094 -0.083 0.000 1.157 71 V CA -0.225 62.015 62.300 -0.100 0.000 1.041 71 V CB 1.513 33.279 31.823 -0.094 0.000 1.071 71 V HN 2.875 nan 8.190 nan 0.000 0.441 72 A N 2.312 125.044 122.820 -0.147 0.000 2.606 72 A HA 0.915 5.224 4.320 -0.019 0.000 0.293 72 A C -1.096 176.353 177.584 -0.225 0.000 1.082 72 A CA -0.540 51.292 52.037 -0.342 0.000 0.685 72 A CB 2.193 20.821 19.000 -0.619 0.000 1.284 72 A HN 1.407 nan 8.150 nan 0.000 0.408 73 M N 1.516 120.950 119.600 -0.277 0.000 2.271 73 M HA 0.582 5.051 4.480 -0.019 0.000 0.285 73 M C -2.230 174.028 176.300 -0.070 0.000 1.059 73 M CA -0.343 54.959 55.300 0.004 0.000 0.940 73 M CB 1.551 34.261 32.600 0.182 0.000 1.636 73 M HN 0.740 nan 8.290 nan 0.000 0.460 74 Y N 1.723 122.104 120.300 0.135 0.000 2.360 74 Y HA 0.653 5.192 4.550 -0.020 0.000 0.337 74 Y C 0.270 176.441 175.900 0.452 0.000 1.039 74 Y CA -0.336 57.901 58.100 0.228 0.000 1.109 74 Y CB 2.136 40.654 38.460 0.096 0.000 1.201 74 Y HN 0.562 nan 8.280 nan 0.000 0.458 75 T N 2.170 117.151 114.554 0.711 0.000 2.993 75 T HA 0.288 4.626 4.350 -0.019 0.000 0.312 75 T C 0.226 175.180 174.700 0.423 0.000 1.115 75 T CA -0.836 61.625 62.100 0.602 0.000 1.027 75 T CB 1.008 70.210 68.868 0.557 0.000 1.116 75 T HN 0.762 nan 8.240 nan 0.000 0.464 76 K N 1.960 122.467 120.400 0.177 0.000 2.366 76 K HA 0.183 4.492 4.320 -0.019 0.000 0.198 76 K C 0.343 176.977 176.600 0.056 0.000 1.044 76 K CA 0.459 56.712 56.287 -0.057 0.000 0.973 76 K CB 0.328 32.704 32.500 -0.205 0.000 0.767 76 K HN 0.353 nan 8.250 nan 0.000 0.475 77 V N 4.266 124.259 119.914 0.132 0.000 2.383 77 V HA 0.151 4.260 4.120 -0.019 0.000 0.275 77 V C -2.315 173.990 176.094 0.351 0.000 1.036 77 V CA -2.291 60.111 62.300 0.170 0.000 0.889 77 V CB 0.952 32.792 31.823 0.028 0.000 0.985 77 V HN 0.048 nan 8.190 nan 0.000 0.459 78 P HA 0.215 nan 4.420 nan 0.000 0.266 78 P C -2.621 174.817 177.300 0.231 0.000 1.215 78 P CA -1.139 62.104 63.100 0.238 0.000 0.763 78 P CB 0.152 31.936 31.700 0.139 0.000 0.806 79 P HA 0.127 nan 4.420 nan 0.000 0.284 79 P C 0.624 177.811 177.300 -0.188 0.000 1.253 79 P CA -0.378 62.574 63.100 -0.247 0.000 0.800 79 P CB 0.830 32.206 31.700 -0.540 0.000 0.961 80 S N 0.485 116.049 115.700 -0.226 0.000 2.593 80 S HA 0.222 4.681 4.470 -0.019 0.000 0.217 80 S C 0.499 175.001 174.600 -0.164 0.000 0.966 80 S CA 0.119 58.234 58.200 -0.142 0.000 0.914 80 S CB -0.752 62.387 63.200 -0.102 0.000 0.776 80 S HN 0.711 nan 8.310 nan 0.000 0.523 81 S N 0.109 115.659 115.700 -0.250 0.000 2.622 81 S HA 0.559 5.018 4.470 -0.019 0.000 0.275 81 S C -1.698 172.699 174.600 -0.338 0.000 1.112 81 S CA -1.017 57.044 58.200 -0.232 0.000 0.837 81 S CB 1.139 64.237 63.200 -0.171 0.000 1.082 81 S HN 0.285 nan 8.310 nan 0.000 0.456 82 L N 1.637 122.679 121.223 -0.300 0.000 2.439 82 L HA 0.649 4.977 4.340 -0.019 0.000 0.270 82 L C -0.702 176.029 176.870 -0.231 0.000 0.972 82 L CA -0.314 54.318 54.840 -0.348 0.000 0.836 82 L CB 1.799 43.570 42.059 -0.479 0.000 1.255 82 L HN 1.074 nan 8.230 nan 0.000 0.404 83 R N 2.870 123.237 120.500 -0.222 0.000 2.589 83 R HA 0.425 4.754 4.340 -0.019 0.000 0.293 83 R C -0.312 175.881 176.300 -0.178 0.000 0.963 83 R CA -0.311 55.688 56.100 -0.168 0.000 0.905 83 R CB 1.340 31.549 30.300 -0.151 0.000 1.144 83 R HN 0.658 nan 8.270 nan 0.000 0.459 84 E N 2.031 122.145 120.200 -0.144 0.000 2.736 84 E HA 0.275 4.614 4.350 -0.019 0.000 0.208 84 E C -0.448 176.046 176.600 -0.177 0.000 0.996 84 E CA -0.384 55.927 56.400 -0.148 0.000 1.104 84 E CB 1.631 31.273 29.700 -0.097 0.000 1.111 84 E HN 0.815 nan 8.360 nan 0.000 0.455 85 G N -0.340 108.332 108.800 -0.214 0.000 2.368 85 G HA2 0.175 4.124 3.960 -0.019 0.000 0.293 85 G HA3 0.175 4.124 3.960 -0.019 0.000 0.293 85 G C -0.731 174.057 174.900 -0.187 0.000 1.467 85 G CA -0.844 44.080 45.100 -0.294 0.000 0.804 85 G HN 0.024 nan 8.290 nan 0.000 0.535 86 F N 0.992 120.918 119.950 -0.041 0.000 2.797 86 F HA 0.367 4.884 4.527 -0.017 0.000 0.302 86 F C 2.019 177.814 175.800 -0.009 0.000 1.130 86 F CA 0.009 57.984 58.000 -0.041 0.000 1.387 86 F CB 0.085 39.031 39.000 -0.090 0.000 1.107 86 F HN 1.241 nan 8.300 nan 0.000 0.577 87 G N 0.964 109.840 108.800 0.126 0.000 2.256 87 G HA2 -0.154 3.794 3.960 -0.019 0.000 0.272 87 G HA3 -0.154 3.794 3.960 -0.019 0.000 0.272 87 G C -0.498 174.461 174.900 0.099 0.000 1.076 87 G CA 0.167 45.317 45.100 0.083 0.000 0.882 87 G HN 0.217 nan 8.290 nan 0.000 0.497 88 V N 0.213 120.205 119.914 0.130 0.000 2.462 88 V HA 0.309 4.417 4.120 -0.019 0.000 0.288 88 V C 1.352 177.468 176.094 0.037 0.000 1.020 88 V CA -0.507 61.856 62.300 0.105 0.000 0.857 88 V CB 1.519 33.489 31.823 0.245 0.000 1.013 88 V HN 0.318 nan 8.190 nan 0.000 0.431 89 E N 3.963 124.154 120.200 -0.016 0.000 2.119 89 E HA -0.309 4.029 4.350 -0.019 0.000 0.221 89 E C 2.151 178.733 176.600 -0.029 0.000 1.062 89 E CA 2.622 59.007 56.400 -0.025 0.000 0.894 89 E CB 0.067 29.744 29.700 -0.038 0.000 0.785 89 E HN 0.818 nan 8.360 nan 0.000 0.472 90 R N -0.352 120.073 120.500 -0.124 0.000 2.193 90 R HA -0.077 4.252 4.340 -0.019 0.000 0.229 90 R C 2.204 178.578 176.300 0.123 0.000 1.110 90 R CA 1.459 57.515 56.100 -0.073 0.000 0.988 90 R CB -0.580 29.624 30.300 -0.159 0.000 0.871 90 R HN 0.190 nan 8.270 nan 0.000 0.458 91 F N 0.654 120.711 119.950 0.177 0.000 2.754 91 F HA 0.121 4.637 4.527 -0.018 0.000 0.297 91 F C 1.008 176.864 175.800 0.094 0.000 1.122 91 F CA -0.233 57.882 58.000 0.192 0.000 1.400 91 F CB 0.430 39.427 39.000 -0.004 0.000 1.117 91 F HN 0.013 nan 8.300 nan 0.000 0.587 92 D N -1.191 119.311 120.400 0.170 0.000 2.407 92 D HA -0.009 4.619 4.640 -0.019 0.000 0.208 92 D C 1.985 178.308 176.300 0.038 0.000 1.083 92 D CA 0.839 54.861 54.000 0.036 0.000 0.844 92 D CB -0.104 40.691 40.800 -0.008 0.000 0.967 92 D HN 0.165 nan 8.370 nan 0.000 0.506 93 T N -2.282 112.316 114.554 0.073 0.000 3.081 93 T HA 0.135 4.473 4.350 -0.019 0.000 0.250 93 T C 1.286 176.029 174.700 0.071 0.000 1.100 93 T CA 0.122 62.253 62.100 0.052 0.000 1.038 93 T CB 0.177 69.067 68.868 0.037 0.000 0.962 93 T HN -0.001 nan 8.240 nan 0.000 0.516 94 E N 1.086 121.350 120.200 0.106 0.000 2.479 94 E HA 0.292 4.630 4.350 -0.019 0.000 0.193 94 E C 1.137 177.762 176.600 0.041 0.000 1.049 94 E CA -0.044 56.427 56.400 0.119 0.000 0.870 94 E CB 0.031 29.828 29.700 0.162 0.000 0.944 94 E HN 0.661 nan 8.360 nan 0.000 0.492 95 G N 2.472 111.282 108.800 0.016 0.000 2.246 95 G HA2 -0.329 3.620 3.960 -0.019 0.000 0.273 95 G HA3 -0.329 3.620 3.960 -0.019 0.000 0.273 95 G C 0.643 175.519 174.900 -0.040 0.000 1.055 95 G CA 0.352 45.441 45.100 -0.019 0.000 0.851 95 G HN 0.271 nan 8.290 nan 0.000 0.500 96 R N -1.092 119.375 120.500 -0.054 0.000 2.335 96 R HA 0.375 4.704 4.340 -0.019 0.000 0.210 96 R C 0.718 176.935 176.300 -0.138 0.000 0.892 96 R CA 0.383 56.422 56.100 -0.101 0.000 1.048 96 R CB 0.756 30.929 30.300 -0.211 0.000 1.067 96 R HN 0.495 nan 8.270 nan 0.000 0.524 97 I N 1.167 121.644 120.570 -0.156 0.000 2.447 97 I HA 0.254 4.413 4.170 -0.019 0.000 0.287 97 I C -0.870 175.140 176.117 -0.178 0.000 1.023 97 I CA -0.563 60.601 61.300 -0.227 0.000 1.083 97 I CB 2.116 39.840 38.000 -0.461 0.000 1.245 97 I HN -0.146 nan 8.210 nan 0.000 0.434 98 Q N 6.481 126.194 119.800 -0.145 0.000 2.304 98 Q HA 0.643 4.971 4.340 -0.019 0.000 0.270 98 Q C -1.257 174.636 176.000 -0.179 0.000 1.035 98 Q CA -0.560 55.155 55.803 -0.147 0.000 0.781 98 Q CB 3.340 32.022 28.738 -0.095 0.000 1.261 98 Q HN 0.568 nan 8.270 nan 0.000 0.444 99 I N 2.090 122.501 120.570 -0.266 0.000 2.420 99 I HA 0.561 4.719 4.170 -0.019 0.000 0.282 99 I C -0.628 175.307 176.117 -0.304 0.000 1.019 99 I CA -0.569 60.506 61.300 -0.376 0.000 1.130 99 I CB 1.650 39.304 38.000 -0.578 0.000 1.262 99 I HN 0.518 nan 8.210 nan 0.000 0.454 100 A N 4.347 127.017 122.820 -0.250 0.000 2.318 100 A HA 0.526 4.834 4.320 -0.019 0.000 0.324 100 A C -0.849 176.412 177.584 -0.538 0.000 1.170 100 A CA -0.514 51.252 52.037 -0.452 0.000 0.810 100 A CB 0.980 19.688 19.000 -0.488 0.000 1.198 100 A HN 0.605 nan 8.150 nan 0.000 0.484 101 D N 1.999 122.027 120.400 -0.620 0.000 2.313 101 D HA 0.416 5.044 4.640 -0.019 0.000 0.239 101 D C -0.791 175.086 176.300 -0.704 0.000 1.142 101 D CA -0.006 53.704 54.000 -0.482 0.000 0.847 101 D CB 0.256 40.887 40.800 -0.282 0.000 1.082 101 D HN 0.364 nan 8.370 nan 0.000 0.480 102 F N 2.611 122.363 119.950 -0.330 0.000 2.855 102 F HA 0.137 4.652 4.527 -0.020 0.000 0.317 102 F C 1.147 176.715 175.800 -0.387 0.000 1.169 102 F CA -0.606 57.145 58.000 -0.415 0.000 1.299 102 F CB 0.418 39.006 39.000 -0.686 0.000 0.962 102 F HN 0.218 nan 8.300 nan 0.000 0.506 103 D N -0.530 119.788 120.400 -0.137 0.000 4.271 103 D HA -0.293 4.336 4.640 -0.019 0.000 0.214 103 D C 1.189 177.473 176.300 -0.026 0.000 1.148 103 D CA 2.168 56.133 54.000 -0.059 0.000 2.322 103 D CB -0.904 39.891 40.800 -0.008 0.000 1.183 103 D HN 0.226 nan 8.370 nan 0.000 0.405 104 D N 0.771 121.165 120.400 -0.012 0.000 2.218 104 D HA 0.034 4.662 4.640 -0.019 0.000 0.204 104 D C 1.055 177.486 176.300 0.218 0.000 0.976 104 D CA 1.375 55.478 54.000 0.172 0.000 0.853 104 D CB -0.008 41.024 40.800 0.387 0.000 0.939 104 D HN 0.521 nan 8.370 nan 0.000 0.481 105 F N -2.156 117.844 119.950 0.084 0.000 2.719 105 F HA 0.420 4.936 4.527 -0.019 0.000 0.309 105 F C -1.576 174.300 175.800 0.127 0.000 1.138 105 F CA -1.434 56.564 58.000 -0.004 0.000 0.943 105 F CB 0.693 39.596 39.000 -0.160 0.000 1.304 105 F HN -0.398 nan 8.300 nan 0.000 0.445 106 L N 2.744 124.161 121.223 0.324 0.000 2.334 106 L HA 0.593 4.921 4.340 -0.019 0.000 0.277 106 L C -0.883 176.353 176.870 0.611 0.000 1.075 106 L CA -1.057 53.969 54.840 0.311 0.000 0.804 106 L CB 1.552 43.779 42.059 0.281 0.000 1.174 106 L HN 0.659 nan 8.230 nan 0.000 0.438 107 L N 3.290 124.848 121.223 0.558 0.000 2.319 107 L HA 0.426 4.754 4.340 -0.019 0.000 0.281 107 L C -1.111 176.026 176.870 0.445 0.000 1.005 107 L CA -0.083 55.146 54.840 0.648 0.000 0.828 107 L CB 0.727 43.276 42.059 0.815 0.000 1.227 107 L HN 0.217 nan 8.230 nan 0.000 0.415 108 Y N 3.772 124.267 120.300 0.325 0.000 2.350 108 Y HA 0.376 4.916 4.550 -0.016 0.000 0.340 108 Y C 0.402 176.418 175.900 0.194 0.000 1.006 108 Y CA -0.323 57.931 58.100 0.256 0.000 1.166 108 Y CB 0.809 39.478 38.460 0.349 0.000 1.168 108 Y HN 0.643 nan 8.280 nan 0.000 0.502 109 N N 4.565 123.385 118.700 0.199 0.000 2.558 109 N HA 0.356 5.084 4.740 -0.019 0.000 0.242 109 N C -1.818 173.685 175.510 -0.012 0.000 0.979 109 N CA -0.303 52.808 53.050 0.102 0.000 0.931 109 N CB 0.254 38.792 38.487 0.085 0.000 1.122 109 N HN 0.366 nan 8.380 nan 0.000 0.508 110 I N 3.167 123.682 120.570 -0.092 0.000 2.436 110 I HA 0.210 4.368 4.170 -0.019 0.000 0.289 110 I C -0.896 175.019 176.117 -0.338 0.000 1.010 110 I CA -0.863 60.227 61.300 -0.350 0.000 1.098 110 I CB 0.940 38.440 38.000 -0.833 0.000 1.266 110 I HN 0.468 nan 8.210 nan 0.000 0.434 111 Y N 7.251 127.267 120.300 -0.473 0.000 2.676 111 Y HA 0.458 4.997 4.550 -0.019 0.000 0.338 111 Y C -0.643 174.900 175.900 -0.595 0.000 1.057 111 Y CA -1.472 56.378 58.100 -0.417 0.000 1.314 111 Y CB 0.058 38.315 38.460 -0.338 0.000 1.164 111 Y HN 0.312 nan 8.280 nan 0.000 0.509 112 F N 7.079 126.658 119.950 -0.619 0.000 2.506 112 F HA 0.267 4.784 4.527 -0.017 0.000 0.351 112 F C -1.621 173.578 175.800 -1.001 0.000 1.136 112 F CA -1.631 55.836 58.000 -0.888 0.000 1.298 112 F CB 0.131 38.743 39.000 -0.645 0.000 1.145 112 F HN 0.449 nan 8.300 nan 0.000 0.593 113 P HA -0.013 nan 4.420 nan 0.000 0.272 113 P C -0.771 176.270 177.300 -0.431 0.000 1.223 113 P CA -0.351 62.381 63.100 -0.613 0.000 0.784 113 P CB 0.503 31.995 31.700 -0.347 0.000 0.923 114 N N 1.122 119.624 118.700 -0.330 0.000 2.455 114 N HA 0.167 4.895 4.740 -0.019 0.000 0.280 114 N C 0.996 176.413 175.510 -0.155 0.000 1.055 114 N CA -0.027 52.890 53.050 -0.221 0.000 0.961 114 N CB 0.783 39.169 38.487 -0.168 0.000 1.121 114 N HN 0.480 nan 8.380 nan 0.000 0.476 115 G N 2.680 111.399 108.800 -0.135 0.000 3.126 115 G HA2 -0.008 3.941 3.960 -0.019 0.000 0.224 115 G HA3 -0.008 3.941 3.960 -0.019 0.000 0.224 115 G C 1.259 176.125 174.900 -0.057 0.000 1.142 115 G CA -0.005 45.043 45.100 -0.086 0.000 0.759 115 G HN 0.556 nan 8.290 nan 0.000 0.550 116 K N 0.048 120.406 120.400 -0.070 0.000 2.026 116 K HA 0.055 4.364 4.320 -0.019 0.000 0.208 116 K C 2.366 178.948 176.600 -0.030 0.000 1.048 116 K CA 1.080 57.338 56.287 -0.049 0.000 0.929 116 K CB -0.187 32.270 32.500 -0.072 0.000 0.713 116 K HN 0.236 nan 8.250 nan 0.000 0.439 117 M N 0.668 120.246 119.600 -0.037 0.000 2.358 117 M HA -0.098 4.370 4.480 -0.019 0.000 0.264 117 M C 0.571 176.855 176.300 -0.026 0.000 1.064 117 M CA 0.783 56.065 55.300 -0.030 0.000 1.093 117 M CB -0.025 32.553 32.600 -0.038 0.000 1.401 117 M HN 0.147 nan 8.290 nan 0.000 0.440 118 S N -2.338 113.347 115.700 -0.025 0.000 2.655 118 S HA 0.198 4.657 4.470 -0.019 0.000 0.266 118 S C 0.056 174.651 174.600 -0.008 0.000 1.149 118 S CA -0.941 57.248 58.200 -0.017 0.000 0.818 118 S CB 1.498 64.682 63.200 -0.027 0.000 1.130 118 S HN 0.177 nan 8.310 nan 0.000 0.476 119 E N 0.309 120.508 120.200 -0.001 0.000 2.158 119 E HA -0.001 4.337 4.350 -0.019 0.000 0.191 119 E C 1.562 178.171 176.600 0.015 0.000 0.982 119 E CA 0.961 57.367 56.400 0.009 0.000 0.823 119 E CB -0.135 29.572 29.700 0.011 0.000 0.766 119 E HN 0.676 nan 8.360 nan 0.000 0.468 120 E N 0.003 120.208 120.200 0.007 0.000 2.085 120 E HA -0.191 4.148 4.350 -0.019 0.000 0.194 120 E C 2.003 178.628 176.600 0.041 0.000 0.994 120 E CA 0.773 57.183 56.400 0.016 0.000 0.801 120 E CB 0.133 29.826 29.700 -0.012 0.000 0.743 120 E HN 0.075 nan 8.360 nan 0.000 0.453 121 R N 0.192 120.699 120.500 0.011 0.000 2.200 121 R HA -0.017 4.312 4.340 -0.019 0.000 0.208 121 R C 2.220 178.545 176.300 0.043 0.000 1.033 121 R CA 0.229 56.343 56.100 0.022 0.000 1.000 121 R CB -0.455 29.817 30.300 -0.047 0.000 0.906 121 R HN 0.183 nan 8.270 nan 0.000 0.462 122 L N 1.610 122.844 121.223 0.017 0.000 2.072 122 L HA -0.059 4.269 4.340 -0.019 0.000 0.205 122 L C 2.287 179.165 176.870 0.013 0.000 1.079 122 L CA 1.855 56.694 54.840 -0.002 0.000 0.752 122 L CB -0.475 41.587 42.059 0.004 0.000 0.906 122 L HN -0.012 nan 8.230 nan 0.000 0.436 123 K N -1.524 118.906 120.400 0.051 0.000 2.032 123 K HA -0.296 4.012 4.320 -0.019 0.000 0.209 123 K C 2.337 178.999 176.600 0.104 0.000 1.048 123 K CA 2.071 58.398 56.287 0.068 0.000 0.927 123 K CB -0.606 31.939 32.500 0.075 0.000 0.712 123 K HN 0.425 nan 8.250 nan 0.000 0.441 124 Y N 1.759 122.080 120.300 0.036 0.000 2.165 124 Y HA -0.271 4.269 4.550 -0.018 0.000 0.286 124 Y C 2.325 178.278 175.900 0.090 0.000 1.155 124 Y CA 2.257 60.428 58.100 0.119 0.000 1.164 124 Y CB -0.064 38.442 38.460 0.076 0.000 0.978 124 Y HN 0.068 nan 8.280 nan 0.000 0.513 125 K N 0.202 120.608 120.400 0.011 0.000 2.026 125 K HA -0.177 4.131 4.320 -0.019 0.000 0.208 125 K C 2.016 178.333 176.600 -0.472 0.000 1.048 125 K CA 1.863 57.973 56.287 -0.295 0.000 0.929 125 K CB -0.410 31.892 32.500 -0.330 0.000 0.713 125 K HN 0.446 nan 8.250 nan 0.000 0.439 126 L N 0.814 121.870 121.223 -0.279 0.000 2.083 126 L HA -0.165 4.163 4.340 -0.019 0.000 0.209 126 L C 2.257 179.039 176.870 -0.146 0.000 1.083 126 L CA 1.426 56.147 54.840 -0.200 0.000 0.752 126 L CB -0.294 41.741 42.059 -0.040 0.000 0.899 126 L HN 0.318 nan 8.230 nan 0.000 0.433 127 E N -0.719 119.432 120.200 -0.081 0.000 2.208 127 E HA -0.197 4.141 4.350 -0.019 0.000 0.193 127 E C 1.979 178.401 176.600 -0.296 0.000 0.988 127 E CA 0.754 57.149 56.400 -0.007 0.000 0.828 127 E CB -0.023 29.800 29.700 0.206 0.000 0.763 127 E HN 0.370 nan 8.360 nan 0.000 0.478 128 F N 0.546 120.038 119.950 -0.763 0.000 2.134 128 F HA -0.238 4.277 4.527 -0.020 0.000 0.299 128 F C 1.873 177.346 175.800 -0.546 0.000 1.097 128 F CA 1.424 58.730 58.000 -1.158 0.000 1.264 128 F CB -0.118 38.343 39.000 -0.898 0.000 1.001 128 F HN 0.044 nan 8.300 nan 0.000 0.479 129 Y N 0.364 120.447 120.300 -0.362 0.000 2.114 129 Y HA -0.344 4.196 4.550 -0.015 0.000 0.282 129 Y C 2.415 178.120 175.900 -0.326 0.000 1.165 129 Y CA 0.919 58.555 58.100 -0.773 0.000 1.148 129 Y CB -0.299 37.142 38.460 -1.700 0.000 0.972 129 Y HN 0.071 nan 8.280 nan 0.000 0.504 130 D N -0.186 120.179 120.400 -0.058 0.000 2.097 130 D HA -0.154 4.475 4.640 -0.019 0.000 0.197 130 D C 2.203 178.426 176.300 -0.127 0.000 0.984 130 D CA 1.265 55.297 54.000 0.054 0.000 0.826 130 D CB -0.466 40.361 40.800 0.046 0.000 0.973 130 D HN 0.341 nan 8.370 nan 0.000 0.460 131 A N 0.546 123.169 122.820 -0.330 0.000 1.972 131 A HA -0.170 4.139 4.320 -0.019 0.000 0.219 131 A C 2.051 179.111 177.584 -0.873 0.000 1.169 131 A CA 1.029 52.773 52.037 -0.488 0.000 0.635 131 A CB -0.916 17.773 19.000 -0.519 0.000 0.810 131 A HN 0.305 nan 8.150 nan 0.000 0.446 132 F N 0.010 119.349 119.950 -1.019 0.000 2.206 132 F HA -0.033 4.482 4.527 -0.020 0.000 0.298 132 F C 1.764 177.253 175.800 -0.517 0.000 1.090 132 F CA 1.287 58.655 58.000 -1.053 0.000 1.323 132 F CB -0.220 38.539 39.000 -0.403 0.000 1.028 132 F HN 0.158 nan 8.300 nan 0.000 0.492 133 L N 0.311 121.206 121.223 -0.547 0.000 2.017 133 L HA -0.193 4.136 4.340 -0.019 0.000 0.208 133 L C 2.476 179.090 176.870 -0.426 0.000 1.073 133 L CA 1.786 56.319 54.840 -0.512 0.000 0.745 133 L CB -0.584 41.426 42.059 -0.081 0.000 0.894 133 L HN 0.229 nan 8.230 nan 0.000 0.432 134 E N -0.274 119.737 120.200 -0.314 0.000 2.048 134 E HA -0.323 4.015 4.350 -0.019 0.000 0.202 134 E C 1.782 178.226 176.600 -0.261 0.000 1.021 134 E CA 1.940 58.201 56.400 -0.232 0.000 0.825 134 E CB -0.194 29.395 29.700 -0.186 0.000 0.756 134 E HN 0.530 nan 8.360 nan 0.000 0.454 135 D N 0.305 120.471 120.400 -0.389 0.000 2.087 135 D HA -0.147 4.481 4.640 -0.019 0.000 0.192 135 D C 2.116 178.319 176.300 -0.162 0.000 0.993 135 D CA 1.061 54.913 54.000 -0.248 0.000 0.828 135 D CB -0.089 40.531 40.800 -0.300 0.000 0.968 135 D HN 0.034 nan 8.370 nan 0.000 0.448 136 V N 1.261 120.927 119.914 -0.414 0.000 2.407 136 V HA -0.224 3.884 4.120 -0.019 0.000 0.248 136 V C 2.031 178.057 176.094 -0.115 0.000 1.055 136 V CA 1.795 63.864 62.300 -0.385 0.000 1.049 136 V CB -0.523 30.724 31.823 -0.959 0.000 0.662 136 V HN 0.179 nan 8.190 nan 0.000 0.455 137 N N 0.267 118.892 118.700 -0.126 0.000 2.069 137 N HA -0.190 4.539 4.740 -0.019 0.000 0.191 137 N C 1.982 177.499 175.510 0.011 0.000 1.031 137 N CA 1.781 54.841 53.050 0.017 0.000 0.852 137 N CB -0.564 37.909 38.487 -0.023 0.000 1.018 137 N HN 0.458 nan 8.380 nan 0.000 0.423 138 R N 1.120 121.609 120.500 -0.020 0.000 2.081 138 R HA -0.077 4.251 4.340 -0.019 0.000 0.235 138 R C 1.352 177.671 176.300 0.032 0.000 1.131 138 R CA 1.122 57.222 56.100 0.001 0.000 0.960 138 R CB 0.067 30.363 30.300 -0.008 0.000 0.856 138 R HN 0.236 nan 8.270 nan 0.000 0.436 139 E N 0.220 120.456 120.200 0.061 0.000 2.072 139 E HA -0.185 4.154 4.350 -0.019 0.000 0.191 139 E C 2.038 178.692 176.600 0.089 0.000 0.985 139 E CA 0.562 57.019 56.400 0.096 0.000 0.801 139 E CB -0.285 29.523 29.700 0.179 0.000 0.750 139 E HN 0.228 nan 8.360 nan 0.000 0.452 140 R N 1.326 121.884 120.500 0.097 0.000 2.073 140 R HA -0.135 4.194 4.340 -0.019 0.000 0.234 140 R C 1.328 177.650 176.300 0.038 0.000 1.134 140 R CA 1.405 57.556 56.100 0.084 0.000 0.952 140 R CB -0.253 30.117 30.300 0.117 0.000 0.850 140 R HN 0.078 nan 8.270 nan 0.000 0.433 141 D N -0.072 120.344 120.400 0.027 0.000 2.219 141 D HA -0.109 4.520 4.640 -0.019 0.000 0.205 141 D C 1.631 177.940 176.300 0.014 0.000 0.970 141 D CA 1.488 55.494 54.000 0.009 0.000 0.851 141 D CB -0.194 40.608 40.800 0.002 0.000 0.943 141 D HN 0.310 nan 8.370 nan 0.000 0.488 142 S N -0.657 115.057 115.700 0.024 0.000 2.603 142 S HA 0.166 4.624 4.470 -0.019 0.000 0.229 142 S C 1.659 176.276 174.600 0.029 0.000 0.972 142 S CA 0.915 59.130 58.200 0.024 0.000 0.935 142 S CB -0.050 63.167 63.200 0.027 0.000 0.769 142 S HN 0.334 nan 8.310 nan 0.000 0.536 143 G N 0.726 109.546 108.800 0.032 0.000 2.179 143 G HA2 -0.178 3.771 3.960 -0.019 0.000 0.220 143 G HA3 -0.178 3.771 3.960 -0.019 0.000 0.220 143 G C -0.027 174.903 174.900 0.050 0.000 0.990 143 G CA -0.362 44.761 45.100 0.037 0.000 0.646 143 G HN 0.480 nan 8.290 nan 0.000 0.517 144 R N 1.033 121.568 120.500 0.058 0.000 2.390 144 R HA 0.334 4.662 4.340 -0.019 0.000 0.291 144 R C 0.224 176.564 176.300 0.067 0.000 1.070 144 R CA -0.715 55.426 56.100 0.069 0.000 1.014 144 R CB 0.212 30.564 30.300 0.086 0.000 1.007 144 R HN 0.292 nan 8.270 nan 0.000 0.466 145 N N 1.422 120.140 118.700 0.030 0.000 2.518 145 N HA 0.151 4.879 4.740 -0.019 0.000 0.266 145 N C -0.162 175.329 175.510 -0.031 0.000 1.196 145 N CA -0.068 52.923 53.050 -0.097 0.000 0.947 145 N CB 1.237 39.480 38.487 -0.407 0.000 1.098 145 N HN 0.304 nan 8.380 nan 0.000 0.450 146 V N -0.546 119.372 119.914 0.007 0.000 2.709 146 V HA 0.637 4.746 4.120 -0.019 0.000 0.308 146 V C -0.258 175.971 176.094 0.224 0.000 1.062 146 V CA -0.938 61.485 62.300 0.206 0.000 0.901 146 V CB 1.700 33.681 31.823 0.264 0.000 1.003 146 V HN 0.420 nan 8.190 nan 0.000 0.425 147 I N 4.711 125.487 120.570 0.342 0.000 2.406 147 I HA 0.567 4.726 4.170 -0.019 0.000 0.290 147 I C -1.142 175.299 176.117 0.540 0.000 0.999 147 I CA -0.510 61.040 61.300 0.416 0.000 1.124 147 I CB 1.971 40.150 38.000 0.299 0.000 1.289 147 I HN 0.529 nan 8.210 nan 0.000 0.441 148 I N 6.695 127.613 120.570 0.580 0.000 2.378 148 I HA 0.429 4.587 4.170 -0.019 0.000 0.291 148 I C -0.058 176.387 176.117 0.546 0.000 0.992 148 I CA -0.307 61.348 61.300 0.591 0.000 1.154 148 I CB 1.495 39.883 38.000 0.646 0.000 1.315 148 I HN 0.632 nan 8.210 nan 0.000 0.448 149 C N 3.133 122.622 119.300 0.316 0.000 2.889 149 C HA 1.074 5.523 4.460 -0.019 0.000 0.307 149 C C 0.244 175.297 174.990 0.105 0.000 1.251 149 C CA -0.037 58.967 59.018 -0.024 0.000 1.593 149 C CB 1.064 28.303 27.740 -0.835 0.000 2.104 149 C HN 1.319 nan 8.230 nan 0.000 0.476 150 G N 1.080 109.958 108.800 0.129 0.000 2.302 150 G HA2 0.316 4.265 3.960 -0.019 0.000 0.276 150 G HA3 0.316 4.265 3.960 -0.019 0.000 0.276 150 G C -1.995 173.092 174.900 0.312 0.000 1.316 150 G CA 0.016 45.194 45.100 0.129 0.000 0.988 150 G HN 1.033 nan 8.290 nan 0.000 0.479 151 D N -0.021 120.517 120.400 0.230 0.000 2.396 151 D HA 0.575 5.204 4.640 -0.019 0.000 0.225 151 D C 0.690 177.215 176.300 0.374 0.000 1.121 151 D CA -0.703 53.478 54.000 0.303 0.000 0.853 151 D CB 0.308 41.190 40.800 0.137 0.000 1.043 151 D HN 0.163 nan 8.370 nan 0.000 0.500 152 F N 2.290 122.439 119.950 0.332 0.000 2.661 152 F HA 0.062 4.578 4.527 -0.018 0.000 0.298 152 F C 1.451 177.296 175.800 0.074 0.000 1.137 152 F CA -0.070 57.978 58.000 0.080 0.000 1.454 152 F CB -0.220 38.731 39.000 -0.082 0.000 1.103 152 F HN 0.389 nan 8.300 nan 0.000 0.577 153 N N 0.539 119.389 118.700 0.251 0.000 2.714 153 N HA -0.184 4.544 4.740 -0.019 0.000 0.250 153 N C -0.759 174.835 175.510 0.139 0.000 1.117 153 N CA 1.355 54.447 53.050 0.070 0.000 0.719 153 N CB -1.489 36.943 38.487 -0.091 0.000 1.081 153 N HN 0.196 nan 8.380 nan 0.000 0.557 154 T N -0.821 113.932 114.554 0.333 0.000 3.041 154 T HA 0.652 4.991 4.350 -0.019 0.000 0.321 154 T C -0.525 174.518 174.700 0.572 0.000 1.184 154 T CA -0.193 62.160 62.100 0.421 0.000 1.050 154 T CB 2.088 71.183 68.868 0.379 0.000 1.159 154 T HN 0.276 nan 8.240 nan 0.000 0.469 155 A N 1.414 124.628 122.820 0.657 0.000 2.301 155 A HA 0.473 4.782 4.320 -0.019 0.000 0.298 155 A C 0.896 178.869 177.584 0.649 0.000 1.185 155 A CA -0.415 52.009 52.037 0.644 0.000 0.830 155 A CB 0.060 19.345 19.000 0.475 0.000 1.112 155 A HN 1.139 nan 8.150 nan 0.000 0.508 156 H N 2.420 121.776 119.070 0.475 0.000 2.276 156 H HA 0.033 4.575 4.556 -0.024 0.000 0.301 156 H C 0.606 176.088 175.328 0.257 0.000 1.073 156 H CA 1.263 57.495 56.048 0.306 0.000 1.311 156 H CB 0.157 30.095 29.762 0.293 0.000 1.379 156 H HN 0.684 nan 8.280 nan 0.000 0.494 157 R N -0.167 120.460 120.500 0.211 0.000 2.960 157 R HA 0.156 4.484 4.340 -0.019 0.000 0.249 157 R C 1.091 177.610 176.300 0.364 0.000 1.192 157 R CA -0.597 55.571 56.100 0.113 0.000 1.035 157 R CB 0.918 31.163 30.300 -0.092 0.000 1.234 157 R HN 0.292 nan 8.270 nan 0.000 0.493 158 E N 0.560 120.940 120.200 0.300 0.000 2.204 158 E HA -0.158 4.180 4.350 -0.019 0.000 0.195 158 E C 1.637 178.261 176.600 0.041 0.000 0.990 158 E CA 0.914 57.425 56.400 0.185 0.000 0.821 158 E CB -0.000 29.787 29.700 0.145 0.000 0.750 158 E HN 0.419 nan 8.360 nan 0.000 0.477 159 I N 1.194 121.813 120.570 0.081 0.000 2.756 159 I HA -0.194 3.964 4.170 -0.019 0.000 0.262 159 I C 0.661 176.856 176.117 0.130 0.000 1.225 159 I CA 1.058 62.407 61.300 0.082 0.000 1.472 159 I CB 0.215 38.260 38.000 0.075 0.000 1.094 159 I HN -0.037 nan 8.210 nan 0.000 0.454 160 D N 1.381 121.864 120.400 0.139 0.000 2.363 160 D HA 0.219 4.848 4.640 -0.019 0.000 0.214 160 D C 0.122 176.475 176.300 0.089 0.000 1.093 160 D CA 0.263 54.380 54.000 0.194 0.000 0.837 160 D CB 0.425 41.378 40.800 0.255 0.000 0.948 160 D HN 0.351 nan 8.370 nan 0.000 0.507 161 L N -4.227 116.911 121.223 -0.142 0.000 2.556 161 L HA 0.703 5.032 4.340 -0.019 0.000 0.257 161 L C 0.492 177.071 176.870 -0.486 0.000 0.955 161 L CA -1.006 53.447 54.840 -0.646 0.000 0.850 161 L CB 1.660 42.887 42.059 -1.387 0.000 1.398 161 L HN -0.297 nan 8.230 nan 0.000 0.412 162 A N 1.536 123.994 122.820 -0.603 0.000 1.933 162 A HA 0.104 4.412 4.320 -0.019 0.000 0.218 162 A C 1.106 178.536 177.584 -0.256 0.000 1.175 162 A CA 0.986 52.880 52.037 -0.239 0.000 0.628 162 A CB -0.270 18.625 19.000 -0.174 0.000 0.814 162 A HN 0.649 nan 8.150 nan 0.000 0.444 163 R N -0.398 119.856 120.500 -0.409 0.000 3.050 163 R HA 0.227 4.556 4.340 -0.019 0.000 0.275 163 R C -2.336 173.704 176.300 -0.434 0.000 1.373 163 R CA -1.967 53.949 56.100 -0.307 0.000 1.612 163 R CB 0.346 30.541 30.300 -0.175 0.000 1.218 163 R HN 0.384 nan 8.270 nan 0.000 0.621 164 P HA -0.053 nan 4.420 nan 0.000 0.215 164 P C 0.782 177.994 177.300 -0.147 0.000 1.157 164 P CA 0.858 63.651 63.100 -0.512 0.000 0.856 164 P CB 0.560 32.079 31.700 -0.301 0.000 0.786 165 K N 0.335 120.704 120.400 -0.051 0.000 2.057 165 K HA -0.127 4.182 4.320 -0.019 0.000 0.207 165 K C 2.068 178.689 176.600 0.034 0.000 1.049 165 K CA 1.301 57.604 56.287 0.027 0.000 0.931 165 K CB -0.559 31.952 32.500 0.018 0.000 0.714 165 K HN 0.219 nan 8.250 nan 0.000 0.440 166 E N 0.353 120.553 120.200 -0.000 0.000 2.265 166 E HA -0.144 4.195 4.350 -0.019 0.000 0.196 166 E C 0.655 177.299 176.600 0.073 0.000 0.996 166 E CA 0.834 57.252 56.400 0.031 0.000 0.832 166 E CB -0.103 29.609 29.700 0.020 0.000 0.756 166 E HN 0.382 nan 8.360 nan 0.000 0.491 167 N N 0.046 118.787 118.700 0.069 0.000 2.171 167 N HA 0.096 4.825 4.740 -0.019 0.000 0.212 167 N C 0.925 176.605 175.510 0.283 0.000 1.184 167 N CA 0.016 53.167 53.050 0.169 0.000 0.888 167 N CB 0.814 39.376 38.487 0.126 0.000 1.038 167 N HN -0.076 nan 8.380 nan 0.000 0.517 168 S N 1.085 116.948 115.700 0.272 0.000 2.493 168 S HA -0.083 4.375 4.470 -0.019 0.000 0.243 168 S C 1.476 176.179 174.600 0.172 0.000 0.991 168 S CA 0.948 59.311 58.200 0.272 0.000 0.957 168 S CB -0.027 63.285 63.200 0.188 0.000 0.756 168 S HN 0.344 nan 8.310 nan 0.000 0.521 169 N N 0.455 119.250 118.700 0.158 0.000 2.184 169 N HA 0.107 4.835 4.740 -0.019 0.000 0.206 169 N C -0.562 175.025 175.510 0.129 0.000 1.151 169 N CA 0.077 53.198 53.050 0.118 0.000 0.878 169 N CB 0.616 39.159 38.487 0.093 0.000 1.014 169 N HN 0.044 nan 8.380 nan 0.000 0.512 170 V N 0.759 120.782 119.914 0.182 0.000 2.472 170 V HA 0.328 4.436 4.120 -0.019 0.000 0.290 170 V C 0.546 176.764 176.094 0.205 0.000 1.037 170 V CA -1.077 61.332 62.300 0.183 0.000 0.908 170 V CB 1.390 33.350 31.823 0.228 0.000 0.985 170 V HN 0.094 nan 8.190 nan 0.000 0.454 171 S N 3.094 118.869 115.700 0.125 0.000 2.546 171 S HA 0.386 4.844 4.470 -0.019 0.000 0.290 171 S C 1.264 175.942 174.600 0.129 0.000 1.290 171 S CA 1.033 59.293 58.200 0.100 0.000 1.069 171 S CB -0.064 63.150 63.200 0.024 0.000 0.846 171 S HN 1.863 nan 8.310 nan 0.000 0.495 172 G N 3.422 112.341 108.800 0.197 0.000 2.253 172 G HA2 -0.200 3.749 3.960 -0.019 0.000 0.209 172 G HA3 -0.200 3.749 3.960 -0.019 0.000 0.209 172 G C 0.191 175.482 174.900 0.653 0.000 0.997 172 G CA 0.217 45.511 45.100 0.323 0.000 0.640 172 G HN 0.918 nan 8.290 nan 0.000 0.496 173 F N 1.365 121.507 119.950 0.320 0.000 2.988 173 F HA 0.494 5.011 4.527 -0.017 0.000 0.333 173 F C 0.647 176.535 175.800 0.147 0.000 1.243 173 F CA -0.736 57.397 58.000 0.221 0.000 1.041 173 F CB 0.191 39.267 39.000 0.127 0.000 1.354 173 F HN 0.059 nan 8.300 nan 0.000 0.505 174 L N 3.607 124.905 121.223 0.125 0.000 2.483 174 L HA 0.125 4.453 4.340 -0.019 0.000 0.276 174 L C -0.880 175.957 176.870 -0.055 0.000 1.213 174 L CA -1.057 53.809 54.840 0.042 0.000 0.843 174 L CB 0.274 42.378 42.059 0.075 0.000 1.107 174 L HN -0.039 nan 8.230 nan 0.000 0.487 175 P HA -0.126 nan 4.420 nan 0.000 0.220 175 P C 1.521 178.820 177.300 -0.001 0.000 1.148 175 P CA 0.916 63.973 63.100 -0.072 0.000 0.803 175 P CB 0.117 31.791 31.700 -0.044 0.000 0.782 176 V N 0.945 120.880 119.914 0.036 0.000 2.295 176 V HA -0.221 3.887 4.120 -0.019 0.000 0.246 176 V C 2.477 178.651 176.094 0.134 0.000 1.049 176 V CA 1.942 64.290 62.300 0.080 0.000 1.024 176 V CB -1.598 30.272 31.823 0.078 0.000 0.648 176 V HN 0.140 nan 8.190 nan 0.000 0.447 177 E N 0.318 120.601 120.200 0.138 0.000 2.072 177 E HA -0.165 4.173 4.350 -0.019 0.000 0.191 177 E C 2.447 179.168 176.600 0.202 0.000 0.985 177 E CA 1.030 57.564 56.400 0.224 0.000 0.801 177 E CB -0.223 29.610 29.700 0.223 0.000 0.750 177 E HN 0.551 nan 8.360 nan 0.000 0.452 178 R N 0.658 121.221 120.500 0.104 0.000 2.115 178 R HA -0.046 4.283 4.340 -0.019 0.000 0.230 178 R C 2.327 178.704 176.300 0.128 0.000 1.111 178 R CA 1.037 57.200 56.100 0.104 0.000 0.976 178 R CB -0.249 30.006 30.300 -0.075 0.000 0.870 178 R HN 0.105 nan 8.270 nan 0.000 0.445 179 A N 0.366 123.243 122.820 0.094 0.000 1.930 179 A HA -0.182 4.126 4.320 -0.019 0.000 0.217 179 A C 1.860 179.481 177.584 0.062 0.000 1.175 179 A CA 0.896 52.976 52.037 0.072 0.000 0.627 179 A CB -0.740 18.297 19.000 0.062 0.000 0.815 179 A HN 0.584 nan 8.150 nan 0.000 0.443 180 W N 0.810 122.072 121.300 -0.065 0.000 2.338 180 W HA -0.182 4.473 4.660 -0.008 0.000 0.304 180 W C 1.712 178.101 176.519 -0.216 0.000 1.212 180 W CA 2.039 59.295 57.345 -0.148 0.000 1.264 180 W CB -0.159 29.170 29.460 -0.218 0.000 1.142 180 W HN 0.302 nan 8.180 nan 0.000 0.512 181 I N 0.430 120.934 120.570 -0.110 0.000 2.286 181 I HA -0.304 3.854 4.170 -0.019 0.000 0.248 181 I C 2.065 177.940 176.117 -0.404 0.000 1.115 181 I CA 1.594 62.669 61.300 -0.375 0.000 1.392 181 I CB -0.721 37.041 38.000 -0.396 0.000 1.065 181 I HN -0.061 nan 8.210 nan 0.000 0.418 182 D N 1.114 121.422 120.400 -0.153 0.000 2.104 182 D HA -0.228 4.400 4.640 -0.019 0.000 0.194 182 D C 2.086 178.282 176.300 -0.174 0.000 0.994 182 D CA 1.363 55.333 54.000 -0.051 0.000 0.830 182 D CB -0.173 40.654 40.800 0.046 0.000 0.959 182 D HN 0.317 nan 8.370 nan 0.000 0.452 183 K N -0.235 120.014 120.400 -0.251 0.000 2.025 183 K HA -0.152 4.157 4.320 -0.019 0.000 0.207 183 K C 2.171 178.553 176.600 -0.363 0.000 1.049 183 K CA 0.581 56.698 56.287 -0.283 0.000 0.933 183 K CB -0.242 32.078 32.500 -0.300 0.000 0.714 183 K HN -0.028 nan 8.250 nan 0.000 0.438 184 F N 2.173 121.608 119.950 -0.859 0.000 2.065 184 F HA -0.220 4.297 4.527 -0.017 0.000 0.298 184 F C 1.758 177.304 175.800 -0.423 0.000 1.112 184 F CA 1.469 58.933 58.000 -0.894 0.000 1.212 184 F CB -0.530 37.547 39.000 -1.538 0.000 0.975 184 F HN -0.005 nan 8.300 nan 0.000 0.476 185 I N 0.120 120.342 120.570 -0.580 0.000 2.163 185 I HA -0.289 3.869 4.170 -0.019 0.000 0.243 185 I C 2.362 178.340 176.117 -0.233 0.000 1.085 185 I CA 1.855 62.910 61.300 -0.409 0.000 1.347 185 I CB -0.630 37.239 38.000 -0.218 0.000 1.044 185 I HN 0.137 nan 8.210 nan 0.000 0.408 186 E N 1.359 121.447 120.200 -0.187 0.000 2.219 186 E HA -0.220 4.119 4.350 -0.019 0.000 0.198 186 E C 1.497 178.023 176.600 -0.122 0.000 0.998 186 E CA 1.218 57.539 56.400 -0.131 0.000 0.818 186 E CB -0.225 29.407 29.700 -0.114 0.000 0.741 186 E HN 0.423 nan 8.360 nan 0.000 0.477 187 N N -0.765 117.870 118.700 -0.108 0.000 2.449 187 N HA 0.021 4.749 4.740 -0.019 0.000 0.191 187 N C 0.188 175.578 175.510 -0.200 0.000 1.161 187 N CA 0.661 53.679 53.050 -0.053 0.000 0.863 187 N CB 0.517 39.059 38.487 0.091 0.000 0.980 187 N HN 0.273 nan 8.380 nan 0.000 0.458 188 G N 0.671 109.303 108.800 -0.281 0.000 2.215 188 G HA2 -0.223 3.725 3.960 -0.019 0.000 0.198 188 G HA3 -0.223 3.725 3.960 -0.019 0.000 0.198 188 G C -0.822 173.667 174.900 -0.685 0.000 1.047 188 G CA -0.462 44.373 45.100 -0.442 0.000 0.747 188 G HN 0.311 nan 8.290 nan 0.000 0.495 189 Y N -1.518 118.615 120.300 -0.280 0.000 2.499 189 Y HA 0.678 5.215 4.550 -0.020 0.000 0.347 189 Y C 0.240 176.039 175.900 -0.167 0.000 0.987 189 Y CA -1.301 56.624 58.100 -0.292 0.000 1.044 189 Y CB 2.518 40.537 38.460 -0.734 0.000 1.245 189 Y HN 0.150 nan 8.280 nan 0.000 0.461 190 V N 1.598 121.632 119.914 0.200 0.000 2.531 190 V HA 0.189 4.297 4.120 -0.019 0.000 0.301 190 V C -0.838 175.333 176.094 0.127 0.000 1.034 190 V CA -1.006 61.375 62.300 0.135 0.000 0.865 190 V CB 1.796 33.650 31.823 0.052 0.000 0.995 190 V HN 0.707 nan 8.190 nan 0.000 0.424 191 D N 3.533 123.895 120.400 -0.063 0.000 2.348 191 D HA 0.048 4.677 4.640 -0.019 0.000 0.259 191 D C 1.569 177.805 176.300 -0.107 0.000 1.296 191 D CA 0.586 54.332 54.000 -0.424 0.000 0.931 191 D CB 1.459 42.128 40.800 -0.217 0.000 1.067 191 D HN 0.790 nan 8.370 nan 0.000 0.503 192 T N 1.622 116.166 114.554 -0.016 0.000 2.746 192 T HA -0.233 4.106 4.350 -0.019 0.000 0.267 192 T C 1.922 176.771 174.700 0.249 0.000 1.039 192 T CA 0.579 62.770 62.100 0.151 0.000 1.142 192 T CB -0.610 68.426 68.868 0.281 0.000 0.866 192 T HN 0.385 nan 8.240 nan 0.000 0.444 193 F N 2.760 122.795 119.950 0.141 0.000 2.126 193 F HA 0.014 4.529 4.527 -0.020 0.000 0.299 193 F C 2.230 178.114 175.800 0.139 0.000 1.096 193 F CA 1.011 59.128 58.000 0.195 0.000 1.255 193 F CB -0.177 38.886 39.000 0.106 0.000 0.997 193 F HN -0.065 nan 8.300 nan 0.000 0.479 194 R N 0.161 120.685 120.500 0.039 0.000 2.339 194 R HA -0.007 4.322 4.340 -0.019 0.000 0.199 194 R C 1.799 177.984 176.300 -0.191 0.000 1.018 194 R CA 0.662 56.713 56.100 -0.082 0.000 1.036 194 R CB -1.011 29.316 30.300 0.045 0.000 0.899 194 R HN 0.447 nan 8.270 nan 0.000 0.473 195 M N -1.374 118.041 119.600 -0.308 0.000 2.447 195 M HA 0.050 4.519 4.480 -0.019 0.000 0.264 195 M C 0.570 176.407 176.300 -0.771 0.000 1.095 195 M CA 1.347 56.281 55.300 -0.610 0.000 1.125 195 M CB 0.134 32.166 32.600 -0.947 0.000 1.389 195 M HN -0.028 nan 8.290 nan 0.000 0.459 196 F N -1.590 118.254 119.950 -0.176 0.000 2.747 196 F HA 0.280 4.798 4.527 -0.015 0.000 0.305 196 F C 0.735 176.378 175.800 -0.262 0.000 1.065 196 F CA -0.389 57.502 58.000 -0.182 0.000 1.230 196 F CB 0.354 39.273 39.000 -0.134 0.000 1.027 196 F HN -0.021 nan 8.300 nan 0.000 0.607 197 N N 0.252 118.770 118.700 -0.304 0.000 2.461 197 N HA 0.136 4.865 4.740 -0.019 0.000 0.284 197 N C -0.117 175.207 175.510 -0.310 0.000 1.049 197 N CA 0.253 53.073 53.050 -0.384 0.000 0.889 197 N CB 1.732 39.796 38.487 -0.705 0.000 1.365 197 N HN 0.021 nan 8.380 nan 0.000 0.499 198 S N 0.856 116.473 115.700 -0.137 0.000 2.554 198 S HA 0.186 4.645 4.470 -0.019 0.000 0.226 198 S C -0.131 174.458 174.600 -0.017 0.000 0.980 198 S CA -0.464 57.698 58.200 -0.064 0.000 0.939 198 S CB 0.193 63.362 63.200 -0.051 0.000 0.832 198 S HN 0.424 nan 8.310 nan 0.000 0.486 199 D N 4.598 124.991 120.400 -0.012 0.000 2.399 199 D HA 0.319 4.947 4.640 -0.019 0.000 0.241 199 D C -2.121 174.193 176.300 0.024 0.000 1.133 199 D CA -1.208 52.798 54.000 0.010 0.000 0.890 199 D CB 0.486 41.295 40.800 0.015 0.000 1.201 199 D HN 0.229 nan 8.370 nan 0.000 0.432 200 P HA 0.199 nan 4.420 nan 0.000 0.279 200 P C 0.688 177.913 177.300 -0.124 0.000 1.282 200 P CA -0.296 62.791 63.100 -0.022 0.000 0.788 200 P CB 0.589 32.296 31.700 0.011 0.000 1.139 201 G N -1.227 107.381 108.800 -0.321 0.000 2.148 201 G HA2 -0.173 3.775 3.960 -0.019 0.000 0.254 201 G HA3 -0.173 3.775 3.960 -0.019 0.000 0.254 201 G C -0.061 174.311 174.900 -0.880 0.000 0.981 201 G CA -0.154 44.565 45.100 -0.635 0.000 0.670 201 G HN 0.571 nan 8.290 nan 0.000 0.528 202 Q N 0.140 119.514 119.800 -0.711 0.000 2.421 202 Q HA 0.601 4.930 4.340 -0.019 0.000 0.242 202 Q C -0.370 175.349 176.000 -0.467 0.000 1.024 202 Q CA -0.044 55.539 55.803 -0.367 0.000 0.891 202 Q CB 0.369 29.147 28.738 0.068 0.000 1.222 202 Q HN 0.631 nan 8.270 nan 0.000 0.483 203 Y N -0.652 119.620 120.300 -0.046 0.000 2.570 203 Y HA 0.394 4.932 4.550 -0.020 0.000 0.345 203 Y C 1.310 176.916 175.900 -0.489 0.000 1.014 203 Y CA -0.967 56.960 58.100 -0.288 0.000 1.063 203 Y CB 2.060 40.271 38.460 -0.416 0.000 1.272 203 Y HN 0.492 nan 8.280 nan 0.000 0.477 204 T N -3.754 110.538 114.554 -0.436 0.000 2.975 204 T HA 0.108 4.446 4.350 -0.019 0.000 0.261 204 T C -0.673 173.755 174.700 -0.453 0.000 0.984 204 T CA -0.178 61.712 62.100 -0.351 0.000 0.911 204 T CB 0.232 69.046 68.868 -0.090 0.000 1.127 204 T HN 0.613 nan 8.240 nan 0.000 0.514 205 W N 0.838 121.556 121.300 -0.969 0.000 2.998 205 W HA 0.639 5.287 4.660 -0.019 0.000 0.335 205 W C -2.343 173.635 176.519 -0.902 0.000 1.110 205 W CA -1.304 55.531 57.345 -0.850 0.000 1.230 205 W CB 1.332 30.291 29.460 -0.835 0.000 1.405 205 W HN 0.058 nan 8.180 nan 0.000 0.493 206 W N 4.491 125.139 121.300 -1.086 0.000 2.883 206 W HA 0.346 4.995 4.660 -0.017 0.000 0.335 206 W C -0.044 175.410 176.519 -1.774 0.000 1.083 206 W CA -1.228 55.451 57.345 -1.109 0.000 1.233 206 W CB 1.911 31.062 29.460 -0.515 0.000 1.412 206 W HN 0.288 nan 8.180 nan 0.000 0.490 207 S N 1.303 116.214 115.700 -1.314 0.000 2.558 207 S HA -0.045 4.414 4.470 -0.019 0.000 0.288 207 S C 0.848 175.226 174.600 -0.369 0.000 1.318 207 S CA 0.302 58.029 58.200 -0.789 0.000 1.056 207 S CB 0.348 63.389 63.200 -0.266 0.000 0.853 207 S HN 0.419 nan 8.310 nan 0.000 0.505 208 Y N 2.878 123.062 120.300 -0.194 0.000 2.352 208 Y HA 0.021 4.560 4.550 -0.018 0.000 0.292 208 Y C 1.508 177.370 175.900 -0.063 0.000 1.136 208 Y CA 0.452 58.492 58.100 -0.101 0.000 1.227 208 Y CB 0.226 38.660 38.460 -0.044 0.000 0.991 208 Y HN 0.488 nan 8.280 nan 0.000 0.545 209 R N 0.471 121.037 120.500 0.109 0.000 2.441 209 R HA 0.105 4.433 4.340 -0.019 0.000 0.284 209 R C 0.877 177.201 176.300 0.040 0.000 1.070 209 R CA 0.805 56.947 56.100 0.070 0.000 1.047 209 R CB 0.558 30.900 30.300 0.069 0.000 1.016 209 R HN 0.294 nan 8.270 nan 0.000 0.477 210 T N -0.518 114.055 114.554 0.033 0.000 4.358 210 T HA -0.265 4.074 4.350 -0.019 0.000 0.326 210 T C 0.053 174.761 174.700 0.013 0.000 0.793 210 T CA 1.021 63.134 62.100 0.023 0.000 1.973 210 T CB -1.709 67.176 68.868 0.028 0.000 1.915 210 T HN 1.019 nan 8.240 nan 0.000 0.920 211 R N -1.958 118.547 120.500 0.008 0.000 3.525 211 R HA -0.208 4.120 4.340 -0.019 0.000 0.276 211 R C 1.804 178.088 176.300 -0.027 0.000 1.116 211 R CA 1.001 57.094 56.100 -0.012 0.000 0.745 211 R CB -2.237 28.055 30.300 -0.013 0.000 1.185 211 R HN 1.048 nan 8.270 nan 0.000 0.454 212 A N 0.736 123.544 122.820 -0.020 0.000 1.902 212 A HA -0.200 4.108 4.320 -0.019 0.000 0.217 212 A C 2.070 179.642 177.584 -0.021 0.000 1.181 212 A CA 1.681 53.721 52.037 0.004 0.000 0.623 212 A CB -0.393 18.610 19.000 0.005 0.000 0.818 212 A HN 0.482 nan 8.150 nan 0.000 0.443 213 R N 0.093 120.487 120.500 -0.178 0.000 2.073 213 R HA -0.195 4.134 4.340 -0.019 0.000 0.234 213 R C 2.243 178.252 176.300 -0.485 0.000 1.134 213 R CA 1.905 57.620 56.100 -0.642 0.000 0.952 213 R CB -0.302 29.580 30.300 -0.697 0.000 0.850 213 R HN 0.759 nan 8.270 nan 0.000 0.433 214 E N 0.104 120.151 120.200 -0.256 0.000 2.208 214 E HA -0.173 4.165 4.350 -0.019 0.000 0.193 214 E C 1.515 178.063 176.600 -0.086 0.000 0.988 214 E CA 0.708 57.008 56.400 -0.165 0.000 0.828 214 E CB 0.062 29.693 29.700 -0.115 0.000 0.763 214 E HN 0.324 nan 8.360 nan 0.000 0.478 215 R N 0.383 120.854 120.500 -0.048 0.000 2.313 215 R HA 0.025 4.353 4.340 -0.019 0.000 0.199 215 R C 0.355 176.695 176.300 0.068 0.000 0.958 215 R CA 0.514 56.621 56.100 0.010 0.000 1.047 215 R CB -0.309 30.005 30.300 0.023 0.000 0.955 215 R HN 0.167 nan 8.270 nan 0.000 0.481 216 N N 0.293 119.033 118.700 0.067 0.000 2.721 216 N HA -0.158 4.570 4.740 -0.019 0.000 0.249 216 N C -1.344 174.426 175.510 0.434 0.000 1.072 216 N CA 0.425 53.646 53.050 0.284 0.000 0.710 216 N CB -0.775 37.870 38.487 0.264 0.000 0.993 216 N HN -0.059 nan 8.380 nan 0.000 0.547 217 V N 0.407 120.503 119.914 0.305 0.000 2.258 217 V HA 0.720 4.828 4.120 -0.019 0.000 0.258 217 V C 1.289 177.435 176.094 0.088 0.000 1.121 217 V CA 0.278 62.658 62.300 0.133 0.000 0.942 217 V CB 0.652 32.522 31.823 0.079 0.000 1.170 217 V HN 0.462 nan 8.190 nan 0.000 0.487 218 G N 2.680 111.253 108.800 -0.378 0.000 3.022 218 G HA2 0.725 4.673 3.960 -0.019 0.000 0.284 218 G HA3 0.725 4.673 3.960 -0.019 0.000 0.284 218 G C -2.219 172.173 174.900 -0.847 0.000 1.375 218 G CA -0.635 44.110 45.100 -0.593 0.000 0.902 218 G HN 0.369 nan 8.290 nan 0.000 0.538 219 W N -0.755 120.138 121.300 -0.679 0.000 2.950 219 W HA 0.690 5.338 4.660 -0.019 0.000 0.340 219 W C 0.053 176.487 176.519 -0.141 0.000 1.139 219 W CA -1.166 55.992 57.345 -0.312 0.000 1.188 219 W CB 1.740 31.156 29.460 -0.074 0.000 1.426 219 W HN 0.420 nan 8.180 nan 0.000 0.531 220 R N 2.554 123.185 120.500 0.219 0.000 2.230 220 R HA 0.409 4.737 4.340 -0.019 0.000 0.337 220 R C 0.179 176.491 176.300 0.020 0.000 1.063 220 R CA 0.013 56.117 56.100 0.007 0.000 0.935 220 R CB 0.017 30.252 30.300 -0.107 0.000 1.121 220 R HN 0.732 nan 8.270 nan 0.000 0.486 221 L N 2.119 123.377 121.223 0.059 0.000 2.701 221 L HA 0.275 4.603 4.340 -0.019 0.000 0.238 221 L C -0.213 176.883 176.870 0.376 0.000 1.106 221 L CA 0.050 55.063 54.840 0.289 0.000 0.898 221 L CB 0.503 42.698 42.059 0.228 0.000 1.188 221 L HN 0.471 nan 8.230 nan 0.000 0.508 222 D N 0.217 120.669 120.400 0.086 0.000 2.349 222 D HA 0.425 5.054 4.640 -0.019 0.000 0.232 222 D C -1.208 175.079 176.300 -0.021 0.000 1.071 222 D CA -0.109 54.004 54.000 0.188 0.000 0.832 222 D CB 1.696 42.585 40.800 0.148 0.000 1.086 222 D HN -0.125 nan 8.370 nan 0.000 0.504 223 Y N 0.473 120.904 120.300 0.217 0.000 2.536 223 Y HA 0.436 4.975 4.550 -0.018 0.000 0.347 223 Y C -0.336 175.619 175.900 0.093 0.000 1.000 223 Y CA -1.181 56.960 58.100 0.068 0.000 1.051 223 Y CB 1.400 39.759 38.460 -0.169 0.000 1.259 223 Y HN 0.224 nan 8.280 nan 0.000 0.468 224 F N 2.405 122.497 119.950 0.236 0.000 2.411 224 F HA 0.507 5.021 4.527 -0.021 0.000 0.352 224 F C -0.833 175.040 175.800 0.123 0.000 1.123 224 F CA -0.551 57.609 58.000 0.267 0.000 1.044 224 F CB 0.568 39.689 39.000 0.203 0.000 1.135 224 F HN 0.272 nan 8.300 nan 0.000 0.461 225 F N 3.249 123.506 119.950 0.512 0.000 2.492 225 F HA 0.695 5.209 4.527 -0.022 0.000 0.327 225 F C -0.146 175.903 175.800 0.415 0.000 1.079 225 F CA -0.987 57.248 58.000 0.392 0.000 0.967 225 F CB 1.820 41.050 39.000 0.383 0.000 1.169 225 F HN 0.186 nan 8.300 nan 0.000 0.472 226 V N 0.352 120.584 119.914 0.530 0.000 2.914 226 V HA 0.553 4.661 4.120 -0.019 0.000 0.314 226 V C -0.674 175.670 176.094 0.417 0.000 1.084 226 V CA -1.238 61.348 62.300 0.477 0.000 0.963 226 V CB 1.715 33.820 31.823 0.471 0.000 1.025 226 V HN 0.790 nan 8.190 nan 0.000 0.432 227 N N 1.579 120.494 118.700 0.358 0.000 2.416 227 N HA 0.046 4.774 4.740 -0.019 0.000 0.246 227 N C 0.624 176.165 175.510 0.052 0.000 1.260 227 N CA -0.122 52.962 53.050 0.056 0.000 0.897 227 N CB 0.960 39.435 38.487 -0.019 0.000 1.110 227 N HN 0.833 nan 8.380 nan 0.000 0.439 228 E N 1.398 121.537 120.200 -0.102 0.000 2.070 228 E HA -0.225 4.113 4.350 -0.019 0.000 0.197 228 E C 1.185 177.796 176.600 0.020 0.000 1.004 228 E CA 1.683 58.053 56.400 -0.049 0.000 0.805 228 E CB -0.107 29.526 29.700 -0.112 0.000 0.744 228 E HN 0.660 nan 8.360 nan 0.000 0.451 229 E N -0.361 119.858 120.200 0.032 0.000 2.219 229 E HA -0.168 4.171 4.350 -0.019 0.000 0.198 229 E C 1.523 178.221 176.600 0.163 0.000 0.998 229 E CA 0.784 57.231 56.400 0.078 0.000 0.818 229 E CB -0.265 29.482 29.700 0.079 0.000 0.741 229 E HN 0.195 nan 8.360 nan 0.000 0.477 230 F N 0.889 120.858 119.950 0.031 0.000 2.749 230 F HA 0.168 4.682 4.527 -0.021 0.000 0.300 230 F C 1.659 177.492 175.800 0.056 0.000 1.103 230 F CA 0.094 58.132 58.000 0.063 0.000 1.342 230 F CB 0.244 39.303 39.000 0.099 0.000 1.098 230 F HN -0.126 nan 8.300 nan 0.000 0.586 231 K N -0.313 120.119 120.400 0.053 0.000 2.147 231 K HA -0.061 4.248 4.320 -0.019 0.000 0.205 231 K C 2.038 178.586 176.600 -0.088 0.000 1.049 231 K CA 1.582 57.866 56.287 -0.004 0.000 0.936 231 K CB -1.141 31.367 32.500 0.013 0.000 0.722 231 K HN 0.252 nan 8.250 nan 0.000 0.446 232 G N 1.097 109.833 108.800 -0.106 0.000 2.625 232 G HA2 -0.172 3.777 3.960 -0.019 0.000 0.214 232 G HA3 -0.172 3.777 3.960 -0.019 0.000 0.214 232 G C 1.140 175.950 174.900 -0.151 0.000 1.132 232 G CA 0.318 45.359 45.100 -0.098 0.000 0.782 232 G HN 0.265 nan 8.290 nan 0.000 0.538 233 K N -0.264 119.942 120.400 -0.324 0.000 2.361 233 K HA 0.144 4.453 4.320 -0.019 0.000 0.196 233 K C 1.058 177.512 176.600 -0.243 0.000 1.039 233 K CA -0.093 55.960 56.287 -0.391 0.000 1.001 233 K CB 0.548 32.540 32.500 -0.846 0.000 0.795 233 K HN 0.237 nan 8.250 nan 0.000 0.495 234 V N 0.239 120.068 119.914 -0.141 0.000 2.455 234 V HA 0.177 4.286 4.120 -0.019 0.000 0.273 234 V C 0.586 176.757 176.094 0.128 0.000 1.045 234 V CA -0.337 61.979 62.300 0.027 0.000 0.976 234 V CB 1.351 33.260 31.823 0.142 0.000 0.993 234 V HN 0.002 nan 8.190 nan 0.000 0.475 235 K N 5.045 125.457 120.400 0.020 0.000 2.166 235 K HA 0.167 4.475 4.320 -0.019 0.000 0.201 235 K C 0.804 177.206 176.600 -0.330 0.000 1.052 235 K CA 1.170 57.425 56.287 -0.053 0.000 0.969 235 K CB -0.010 32.438 32.500 -0.086 0.000 0.761 235 K HN 0.973 nan 8.250 nan 0.000 0.459 236 R N -1.531 118.754 120.500 -0.358 0.000 2.692 236 R HA 0.481 4.810 4.340 -0.019 0.000 0.269 236 R C -1.193 175.045 176.300 -0.105 0.000 1.030 236 R CA -0.680 54.993 56.100 -0.711 0.000 0.882 236 R CB 1.339 31.305 30.300 -0.556 0.000 1.250 236 R HN -0.146 nan 8.270 nan 0.000 0.465 237 S N 1.237 116.944 115.700 0.012 0.000 2.775 237 S HA 0.568 5.026 4.470 -0.019 0.000 0.277 237 S C -1.628 173.334 174.600 0.603 0.000 1.156 237 S CA -0.711 57.717 58.200 0.381 0.000 1.081 237 S CB 0.282 63.762 63.200 0.467 0.000 1.054 237 S HN 0.618 nan 8.310 nan 0.000 0.482 238 W N 4.349 125.774 121.300 0.209 0.000 2.992 238 W HA 0.849 5.497 4.660 -0.020 0.000 0.342 238 W C -1.776 174.850 176.519 0.177 0.000 1.176 238 W CA -1.310 56.196 57.345 0.268 0.000 1.118 238 W CB 0.678 30.213 29.460 0.125 0.000 1.457 238 W HN 0.380 nan 8.180 nan 0.000 0.573 239 I N 2.561 123.242 120.570 0.184 0.000 2.354 239 I HA 0.185 4.344 4.170 -0.019 0.000 0.292 239 I C -0.541 175.635 176.117 0.099 0.000 0.989 239 I CA -1.116 60.167 61.300 -0.028 0.000 1.188 239 I CB 1.472 39.419 38.000 -0.088 0.000 1.342 239 I HN 0.279 nan 8.210 nan 0.000 0.457 240 L N 6.084 127.299 121.223 -0.012 0.000 2.423 240 L HA 0.167 4.496 4.340 -0.019 0.000 0.249 240 L C 1.477 178.369 176.870 0.037 0.000 1.276 240 L CA 0.472 55.355 54.840 0.072 0.000 1.199 240 L CB -0.173 41.900 42.059 0.023 0.000 1.407 240 L HN 0.595 nan 8.230 nan 0.000 0.410 241 S N -0.424 115.340 115.700 0.106 0.000 2.419 241 S HA -0.151 4.308 4.470 -0.019 0.000 0.235 241 S C 1.155 175.752 174.600 -0.004 0.000 1.019 241 S CA 1.284 59.549 58.200 0.108 0.000 0.982 241 S CB -0.059 63.215 63.200 0.123 0.000 0.789 241 S HN 0.603 nan 8.310 nan 0.000 0.490 242 D N 0.910 121.312 120.400 0.003 0.000 2.340 242 D HA 0.113 4.741 4.640 -0.019 0.000 0.220 242 D C 0.006 176.279 176.300 -0.044 0.000 1.039 242 D CA 0.194 54.181 54.000 -0.021 0.000 0.866 242 D CB 0.107 40.919 40.800 0.020 0.000 0.913 242 D HN 0.196 nan 8.370 nan 0.000 0.523 243 V N 2.870 122.719 119.914 -0.107 0.000 2.455 243 V HA 0.134 4.243 4.120 -0.019 0.000 0.273 243 V C 0.613 176.601 176.094 -0.176 0.000 1.045 243 V CA -0.065 62.087 62.300 -0.247 0.000 0.976 243 V CB 0.943 32.373 31.823 -0.656 0.000 0.993 243 V HN -0.022 nan 8.190 nan 0.000 0.475 244 M N 2.737 122.309 119.600 -0.047 0.000 2.792 244 M HA 0.714 5.183 4.480 -0.019 0.000 0.294 244 M C 1.195 177.631 176.300 0.226 0.000 1.215 244 M CA 0.087 55.431 55.300 0.073 0.000 0.883 244 M CB 1.197 33.824 32.600 0.044 0.000 1.620 244 M HN 0.779 nan 8.290 nan 0.000 0.511 245 G N 0.149 109.094 108.800 0.241 0.000 2.336 245 G HA2 -0.149 3.800 3.960 -0.019 0.000 0.194 245 G HA3 -0.149 3.800 3.960 -0.019 0.000 0.194 245 G C 0.045 175.082 174.900 0.228 0.000 0.999 245 G CA 0.278 45.520 45.100 0.236 0.000 0.669 245 G HN 0.914 nan 8.290 nan 0.000 0.482 246 S N -0.206 115.677 115.700 0.305 0.000 2.651 246 S HA 0.535 4.994 4.470 -0.019 0.000 0.279 246 S C 0.639 175.357 174.600 0.195 0.000 1.148 246 S CA 0.690 59.046 58.200 0.260 0.000 0.837 246 S CB 1.612 64.904 63.200 0.154 0.000 1.138 246 S HN 0.367 nan 8.310 nan 0.000 0.478 247 D N 0.289 120.681 120.400 -0.012 0.000 2.347 247 D HA -0.006 4.622 4.640 -0.019 0.000 0.215 247 D C 0.256 176.516 176.300 -0.066 0.000 0.976 247 D CA 0.837 54.594 54.000 -0.404 0.000 0.884 247 D CB -0.445 39.920 40.800 -0.725 0.000 0.915 247 D HN 0.570 nan 8.370 nan 0.000 0.526 248 H N -0.133 119.100 119.070 0.271 0.000 2.533 248 H HA 0.384 4.928 4.556 -0.020 0.000 0.343 248 H C 0.246 175.867 175.328 0.488 0.000 1.160 248 H CA -0.870 55.406 56.048 0.380 0.000 1.218 248 H CB 2.036 32.012 29.762 0.357 0.000 1.566 248 H HN 0.197 nan 8.280 nan 0.000 0.522 249 C N 1.787 121.375 119.300 0.481 0.000 2.401 249 C HA 0.615 5.063 4.460 -0.019 0.000 0.356 249 C C -2.505 172.405 174.990 -0.133 0.000 1.192 249 C CA -2.384 56.721 59.018 0.144 0.000 2.028 249 C CB 1.688 29.555 27.740 0.212 0.000 2.344 249 C HN 0.478 nan 8.230 nan 0.000 0.525 250 P HA 0.485 nan 4.420 nan 0.000 0.274 250 P C -0.601 176.581 177.300 -0.196 0.000 1.246 250 P CA -0.232 62.577 63.100 -0.486 0.000 0.795 250 P CB 0.364 31.624 31.700 -0.734 0.000 1.006 251 I N -2.705 117.813 120.570 -0.087 0.000 2.689 251 I HA 0.855 5.013 4.170 -0.019 0.000 0.299 251 I C -0.303 175.706 176.117 -0.179 0.000 1.059 251 I CA -1.065 60.154 61.300 -0.136 0.000 1.055 251 I CB 2.463 40.468 38.000 0.007 0.000 1.243 251 I HN 0.287 nan 8.210 nan 0.000 0.425 252 G N 4.535 112.843 108.800 -0.821 0.000 2.420 252 G HA2 0.684 4.632 3.960 -0.019 0.000 0.331 252 G HA3 0.684 4.632 3.960 -0.019 0.000 0.331 252 G C -1.724 172.530 174.900 -1.076 0.000 1.168 252 G CA -0.650 43.623 45.100 -1.378 0.000 0.936 252 G HN 0.596 nan 8.290 nan 0.000 0.479 253 L N 0.279 121.002 121.223 -0.832 0.000 2.386 253 L HA 0.634 4.962 4.340 -0.019 0.000 0.271 253 L C -0.532 176.311 176.870 -0.045 0.000 0.993 253 L CA -0.563 53.940 54.840 -0.562 0.000 0.819 253 L CB 2.281 43.544 42.059 -1.327 0.000 1.294 253 L HN 0.568 nan 8.230 nan 0.000 0.414 254 E N 4.957 125.235 120.200 0.130 0.000 2.191 254 E HA 0.526 4.864 4.350 -0.019 0.000 0.263 254 E C -1.278 175.326 176.600 0.007 0.000 0.881 254 E CA -0.564 55.891 56.400 0.092 0.000 0.757 254 E CB 2.129 31.876 29.700 0.078 0.000 1.147 254 E HN 0.594 nan 8.360 nan 0.000 0.414 255 I N -0.347 120.223 120.570 0.000 0.000 2.530 255 I HA 0.505 4.663 4.170 -0.019 0.000 0.297 255 I C -0.259 175.859 176.117 0.001 0.000 1.011 255 I CA -0.823 60.465 61.300 -0.020 0.000 1.107 255 I CB 1.928 39.914 38.000 -0.024 0.000 1.285 255 I HN 0.298 nan 8.210 nan 0.000 0.436 256 E N 7.009 127.192 120.200 -0.029 0.000 2.156 256 E HA 0.520 4.858 4.350 -0.019 0.000 0.279 256 E C -1.881 174.728 176.600 0.015 0.000 0.965 256 E CA -0.619 55.778 56.400 -0.005 0.000 0.789 256 E CB 1.643 31.331 29.700 -0.020 0.000 1.098 256 E HN 0.763 nan 8.360 nan 0.000 0.397 257 L N 5.465 126.725 121.223 0.062 0.000 2.409 257 L HA 0.466 4.795 4.340 -0.019 0.000 0.272 257 L C -0.379 176.537 176.870 0.078 0.000 0.980 257 L CA -0.683 54.216 54.840 0.100 0.000 0.826 257 L CB 1.560 43.729 42.059 0.183 0.000 1.268 257 L HN 0.471 nan 8.230 nan 0.000 0.407 258 L N 0.000 121.265 121.223 0.069 0.000 2.949 258 L HA 0.000 4.328 4.340 -0.019 0.000 0.249 258 L CA 0.000 54.873 54.840 0.054 0.000 0.813 258 L CB 0.000 42.081 42.059 0.037 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502