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 1xqp_1_A DATA FIRST_RESID 3 DATA SEQUENCE AESQLKRVIE TLRRLGIEEV LKLERRDPQY RAVcNVVKRH GETVGSRLAM DATA SEQUENCE LNALISYRLT GKGEEHWEYF GKYFSQLEVI DLcRDFLKYI ETSPFLKIGV DATA SEQUENCE EARKKRALKA cDYVPNLEDL GLTLRQLSHI VGARREQKTL VFTIKILNYA DATA SEQUENCE YMcSRGVNRV LPFDIPIPVD YRVARLTWcA GLIDFPPEEA LRRYEAVQKI DATA SEQUENCE WDAVARETGI PPLHLDTLLW LAGRAVLYGE NLHGVPKEVI ALFQWRGGcR DATA SEQUENCE PP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.449 177.584 -0.225 0.000 1.274 3 A CA 0.000 51.886 52.037 -0.252 0.000 0.836 3 A CB 0.000 18.896 19.000 -0.173 0.000 0.831 4 E N 0.613 120.714 120.200 -0.165 0.000 2.076 4 E HA -0.081 4.275 4.350 0.010 0.000 0.190 4 E C 2.056 178.562 176.600 -0.157 0.000 0.979 4 E CA 1.411 57.727 56.400 -0.140 0.000 0.807 4 E CB -0.396 29.247 29.700 -0.095 0.000 0.761 4 E HN 0.506 nan 8.360 nan 0.000 0.454 5 S N 0.481 116.083 115.700 -0.164 0.000 2.368 5 S HA -0.149 4.327 4.470 0.010 0.000 0.224 5 S C 1.899 176.353 174.600 -0.242 0.000 1.029 5 S CA 0.946 59.045 58.200 -0.167 0.000 0.988 5 S CB 0.088 63.206 63.200 -0.138 0.000 0.838 5 S HN 0.078 nan 8.310 nan 0.000 0.462 6 Q N 0.664 120.249 119.800 -0.359 0.000 2.084 6 Q HA -0.043 4.303 4.340 0.010 0.000 0.202 6 Q C 2.242 178.033 176.000 -0.349 0.000 0.978 6 Q CA 1.071 56.590 55.803 -0.473 0.000 0.844 6 Q CB -0.978 27.338 28.738 -0.704 0.000 0.898 6 Q HN 0.539 nan 8.270 nan 0.000 0.426 7 L N 1.475 122.519 121.223 -0.298 0.000 2.042 7 L HA -0.196 4.150 4.340 0.010 0.000 0.210 7 L C 2.270 179.027 176.870 -0.189 0.000 1.076 7 L CA 1.995 56.683 54.840 -0.253 0.000 0.749 7 L CB -0.521 41.404 42.059 -0.223 0.000 0.893 7 L HN 0.112 nan 8.230 nan 0.000 0.432 8 K N -0.763 119.541 120.400 -0.161 0.000 2.057 8 K HA -0.233 4.093 4.320 0.010 0.000 0.207 8 K C 2.440 178.972 176.600 -0.114 0.000 1.049 8 K CA 1.466 57.682 56.287 -0.117 0.000 0.931 8 K CB -0.208 32.233 32.500 -0.100 0.000 0.714 8 K HN 0.299 nan 8.250 nan 0.000 0.440 9 R N 0.365 120.777 120.500 -0.147 0.000 2.083 9 R HA -0.132 4.214 4.340 0.010 0.000 0.237 9 R C 2.060 178.283 176.300 -0.128 0.000 1.137 9 R CA 1.659 57.677 56.100 -0.137 0.000 0.951 9 R CB -0.247 29.946 30.300 -0.179 0.000 0.851 9 R HN 0.074 nan 8.270 nan 0.000 0.434 10 V N 1.205 121.021 119.914 -0.162 0.000 2.295 10 V HA -0.269 3.857 4.120 0.010 0.000 0.246 10 V C 2.368 178.438 176.094 -0.040 0.000 1.049 10 V CA 1.989 64.216 62.300 -0.123 0.000 1.024 10 V CB -0.370 31.356 31.823 -0.162 0.000 0.648 10 V HN 0.337 nan 8.190 nan 0.000 0.447 11 I N -0.096 120.445 120.570 -0.049 0.000 2.163 11 I HA -0.280 3.896 4.170 0.010 0.000 0.243 11 I C 2.493 178.612 176.117 0.003 0.000 1.085 11 I CA 1.872 63.168 61.300 -0.005 0.000 1.347 11 I CB -0.367 37.619 38.000 -0.024 0.000 1.044 11 I HN 0.390 nan 8.210 nan 0.000 0.408 12 E N -0.310 119.878 120.200 -0.020 0.000 2.285 12 E HA -0.108 4.248 4.350 0.010 0.000 0.194 12 E C 2.011 178.609 176.600 -0.004 0.000 0.997 12 E CA 1.213 57.606 56.400 -0.012 0.000 0.845 12 E CB 0.017 29.702 29.700 -0.024 0.000 0.782 12 E HN 0.494 nan 8.360 nan 0.000 0.491 13 T N 1.380 115.928 114.554 -0.010 0.000 2.770 13 T HA -0.020 4.336 4.350 0.010 0.000 0.258 13 T C 1.930 176.649 174.700 0.031 0.000 1.039 13 T CA 0.586 62.687 62.100 0.001 0.000 1.143 13 T CB -0.086 68.769 68.868 -0.022 0.000 0.866 13 T HN 0.088 nan 8.240 nan 0.000 0.428 14 L N 0.833 122.087 121.223 0.052 0.000 2.201 14 L HA 0.026 4.372 4.340 0.010 0.000 0.212 14 L C 2.751 179.664 176.870 0.073 0.000 1.105 14 L CA 0.907 55.798 54.840 0.085 0.000 0.775 14 L CB -0.545 41.595 42.059 0.135 0.000 0.913 14 L HN 0.172 nan 8.230 nan 0.000 0.440 15 R N 0.841 121.374 120.500 0.056 0.000 2.159 15 R HA -0.171 4.174 4.340 0.010 0.000 0.237 15 R C 2.315 178.639 176.300 0.039 0.000 1.131 15 R CA 1.161 57.290 56.100 0.048 0.000 0.982 15 R CB -0.045 30.275 30.300 0.033 0.000 0.868 15 R HN 0.308 nan 8.270 nan 0.000 0.453 16 R N -0.137 120.385 120.500 0.036 0.000 2.152 16 R HA -0.012 4.334 4.340 0.010 0.000 0.232 16 R C 0.281 176.602 176.300 0.034 0.000 1.117 16 R CA 0.638 56.757 56.100 0.031 0.000 0.981 16 R CB -0.074 30.244 30.300 0.029 0.000 0.870 16 R HN 0.181 nan 8.270 nan 0.000 0.451 17 L N 1.151 122.400 121.223 0.043 0.000 2.264 17 L HA 0.302 4.648 4.340 0.010 0.000 0.289 17 L C 0.870 177.763 176.870 0.039 0.000 1.044 17 L CA -0.638 54.227 54.840 0.041 0.000 0.807 17 L CB 1.315 43.405 42.059 0.052 0.000 1.192 17 L HN 0.137 nan 8.230 nan 0.000 0.425 18 G N 1.585 110.401 108.800 0.027 0.000 2.651 18 G HA2 0.176 4.142 3.960 0.010 0.000 0.260 18 G HA3 0.176 4.142 3.960 0.010 0.000 0.260 18 G C 0.815 175.723 174.900 0.014 0.000 1.216 18 G CA -0.465 44.650 45.100 0.024 0.000 0.913 18 G HN 0.654 nan 8.290 nan 0.000 0.535 19 I N -0.597 119.978 120.570 0.009 0.000 2.361 19 I HA -0.105 4.070 4.170 0.010 0.000 0.251 19 I C 2.353 178.429 176.117 -0.068 0.000 1.133 19 I CA 1.586 62.865 61.300 -0.035 0.000 1.413 19 I CB -0.302 37.676 38.000 -0.036 0.000 1.073 19 I HN 0.824 nan 8.210 nan 0.000 0.424 20 E N 0.049 120.225 120.200 -0.041 0.000 2.051 20 E HA -0.322 4.034 4.350 0.010 0.000 0.192 20 E C 2.095 178.666 176.600 -0.047 0.000 0.991 20 E CA 1.493 57.865 56.400 -0.046 0.000 0.799 20 E CB -0.120 29.564 29.700 -0.027 0.000 0.748 20 E HN 0.508 nan 8.360 nan 0.000 0.449 21 E N 0.093 120.277 120.200 -0.027 0.000 2.077 21 E HA -0.149 4.207 4.350 0.010 0.000 0.193 21 E C 1.986 178.571 176.600 -0.024 0.000 0.989 21 E CA 1.283 57.672 56.400 -0.018 0.000 0.800 21 E CB -0.202 29.499 29.700 0.002 0.000 0.746 21 E HN 0.162 nan 8.360 nan 0.000 0.452 22 V N 0.685 120.583 119.914 -0.026 0.000 2.287 22 V HA -0.269 3.857 4.120 0.010 0.000 0.248 22 V C 2.506 178.563 176.094 -0.063 0.000 1.053 22 V CA 1.825 64.110 62.300 -0.025 0.000 1.027 22 V CB -0.559 31.254 31.823 -0.017 0.000 0.646 22 V HN 0.295 nan 8.190 nan 0.000 0.447 23 L N -0.612 120.537 121.223 -0.122 0.000 2.079 23 L HA -0.222 4.124 4.340 0.010 0.000 0.210 23 L C 2.617 179.410 176.870 -0.128 0.000 1.081 23 L CA 1.736 56.490 54.840 -0.143 0.000 0.752 23 L CB -0.578 41.385 42.059 -0.161 0.000 0.896 23 L HN 0.299 nan 8.230 nan 0.000 0.433 24 K N -0.041 120.299 120.400 -0.100 0.000 2.025 24 K HA -0.135 4.191 4.320 0.010 0.000 0.207 24 K C 2.120 178.660 176.600 -0.100 0.000 1.049 24 K CA 1.126 57.352 56.287 -0.102 0.000 0.933 24 K CB -0.204 32.257 32.500 -0.066 0.000 0.714 24 K HN 0.221 nan 8.250 nan 0.000 0.438 25 L N 1.019 122.206 121.223 -0.059 0.000 2.079 25 L HA -0.219 4.127 4.340 0.010 0.000 0.210 25 L C 2.580 179.419 176.870 -0.051 0.000 1.081 25 L CA 1.328 56.149 54.840 -0.031 0.000 0.752 25 L CB -0.336 41.728 42.059 0.009 0.000 0.896 25 L HN 0.315 nan 8.230 nan 0.000 0.433 26 E N -0.030 120.129 120.200 -0.068 0.000 2.204 26 E HA -0.209 4.147 4.350 0.010 0.000 0.195 26 E C 2.178 178.601 176.600 -0.295 0.000 0.990 26 E CA 0.596 56.946 56.400 -0.083 0.000 0.821 26 E CB 0.173 29.874 29.700 0.002 0.000 0.750 26 E HN 0.263 nan 8.360 nan 0.000 0.477 27 R N 0.272 120.527 120.500 -0.408 0.000 2.241 27 R HA -0.029 4.317 4.340 0.010 0.000 0.224 27 R C 1.596 177.681 176.300 -0.358 0.000 1.101 27 R CA 0.601 56.302 56.100 -0.665 0.000 0.995 27 R CB -0.104 29.878 30.300 -0.530 0.000 0.870 27 R HN 0.182 nan 8.270 nan 0.000 0.463 28 R N 0.644 121.041 120.500 -0.172 0.000 2.317 28 R HA 0.041 4.387 4.340 0.010 0.000 0.208 28 R C 0.025 176.329 176.300 0.006 0.000 0.914 28 R CA -0.204 55.864 56.100 -0.053 0.000 1.060 28 R CB -0.195 30.094 30.300 -0.018 0.000 1.015 28 R HN 0.078 nan 8.270 nan 0.000 0.498 29 D N 2.617 123.016 120.400 -0.001 0.000 2.472 29 D HA -0.016 4.630 4.640 0.010 0.000 0.248 29 D C -1.343 175.026 176.300 0.115 0.000 1.174 29 D CA -1.736 52.316 54.000 0.088 0.000 0.883 29 D CB 1.343 42.221 40.800 0.131 0.000 1.149 29 D HN -0.060 nan 8.370 nan 0.000 0.488 30 P HA -0.191 nan 4.420 nan 0.000 0.217 30 P C 1.047 178.446 177.300 0.164 0.000 1.148 30 P CA 1.343 64.530 63.100 0.145 0.000 0.828 30 P CB 0.193 31.985 31.700 0.154 0.000 0.783 31 Q N -1.682 118.208 119.800 0.151 0.000 2.124 31 Q HA -0.207 4.139 4.340 0.010 0.000 0.202 31 Q C 2.237 178.295 176.000 0.097 0.000 0.977 31 Q CA 1.244 57.087 55.803 0.067 0.000 0.850 31 Q CB -0.765 27.855 28.738 -0.197 0.000 0.901 31 Q HN 0.295 nan 8.270 nan 0.000 0.429 32 Y N 1.546 121.827 120.300 -0.033 0.000 2.145 32 Y HA -0.285 4.271 4.550 0.010 0.000 0.286 32 Y C 2.505 178.358 175.900 -0.079 0.000 1.145 32 Y CA 1.851 59.799 58.100 -0.254 0.000 1.148 32 Y CB 0.002 38.076 38.460 -0.644 0.000 0.981 32 Y HN -0.086 nan 8.280 nan 0.000 0.507 33 R N 0.918 121.499 120.500 0.135 0.000 2.083 33 R HA -0.152 4.194 4.340 0.010 0.000 0.237 33 R C 2.308 178.643 176.300 0.058 0.000 1.137 33 R CA 1.767 57.925 56.100 0.097 0.000 0.951 33 R CB -1.167 29.207 30.300 0.123 0.000 0.851 33 R HN 0.445 nan 8.270 nan 0.000 0.434 34 A N -0.361 122.538 122.820 0.132 0.000 1.883 34 A HA -0.118 4.208 4.320 0.010 0.000 0.217 34 A C 2.370 180.098 177.584 0.239 0.000 1.186 34 A CA 1.885 54.055 52.037 0.222 0.000 0.624 34 A CB -0.870 18.365 19.000 0.391 0.000 0.822 34 A HN 0.190 nan 8.150 nan 0.000 0.444 35 V N -1.217 118.818 119.914 0.201 0.000 2.343 35 V HA -0.304 3.822 4.120 0.010 0.000 0.247 35 V C 2.666 178.761 176.094 0.001 0.000 1.051 35 V CA 1.988 64.393 62.300 0.175 0.000 1.036 35 V CB -1.013 30.826 31.823 0.027 0.000 0.654 35 V HN 0.786 nan 8.190 nan 0.000 0.451 36 c N 0.617 119.109 118.600 -0.180 0.000 2.440 36 c HA -0.112 4.464 4.570 0.010 0.000 0.278 36 c C 2.747 176.797 174.090 -0.066 0.000 1.295 36 c CA 1.126 57.333 56.329 -0.204 0.000 1.738 36 c CB -1.473 40.843 42.510 -0.324 0.000 1.987 36 c HN 0.651 nan 8.230 nan 0.000 0.492 37 N N 0.755 119.443 118.700 -0.021 0.000 2.104 37 N HA -0.106 4.639 4.740 0.010 0.000 0.190 37 N C 1.693 177.201 175.510 -0.003 0.000 1.024 37 N CA 1.625 54.671 53.050 -0.006 0.000 0.853 37 N CB -0.586 37.906 38.487 0.010 0.000 1.008 37 N HN 0.415 nan 8.380 nan 0.000 0.424 38 V N 0.567 120.501 119.914 0.034 0.000 2.358 38 V HA -0.126 4.000 4.120 0.010 0.000 0.246 38 V C 2.413 178.556 176.094 0.083 0.000 1.047 38 V CA 0.994 63.336 62.300 0.070 0.000 1.035 38 V CB -0.475 31.377 31.823 0.049 0.000 0.658 38 V HN 0.055 nan 8.190 nan 0.000 0.452 39 V N -0.191 119.749 119.914 0.044 0.000 2.343 39 V HA -0.298 3.828 4.120 0.010 0.000 0.247 39 V C 2.433 178.521 176.094 -0.009 0.000 1.051 39 V CA 2.118 64.430 62.300 0.019 0.000 1.036 39 V CB -0.706 31.107 31.823 -0.017 0.000 0.654 39 V HN 0.515 nan 8.190 nan 0.000 0.451 40 K N -0.293 120.089 120.400 -0.031 0.000 2.097 40 K HA -0.210 4.116 4.320 0.010 0.000 0.206 40 K C 2.360 178.914 176.600 -0.077 0.000 1.049 40 K CA 1.482 57.740 56.287 -0.048 0.000 0.933 40 K CB -0.191 32.281 32.500 -0.046 0.000 0.717 40 K HN 0.206 nan 8.250 nan 0.000 0.442 41 R N 0.196 120.628 120.500 -0.114 0.000 2.062 41 R HA -0.051 4.295 4.340 0.010 0.000 0.229 41 R C 1.499 177.586 176.300 -0.356 0.000 1.128 41 R CA 1.722 57.663 56.100 -0.266 0.000 0.960 41 R CB -0.146 29.932 30.300 -0.369 0.000 0.855 41 R HN 0.313 nan 8.270 nan 0.000 0.432 42 H N -1.096 117.958 119.070 -0.026 0.000 2.705 42 H HA 0.352 4.914 4.556 0.010 0.000 0.269 42 H C 0.517 175.827 175.328 -0.029 0.000 0.998 42 H CA 0.697 56.730 56.048 -0.026 0.000 1.193 42 H CB 0.546 30.287 29.762 -0.036 0.000 1.485 42 H HN 0.399 nan 8.280 nan 0.000 0.521 43 G N 1.266 110.094 108.800 0.048 0.000 2.756 43 G HA2 -0.265 3.701 3.960 0.010 0.000 0.678 43 G HA3 -0.265 3.701 3.960 0.010 0.000 0.678 43 G C 0.669 175.581 174.900 0.020 0.000 1.349 43 G CA 0.133 45.246 45.100 0.021 0.000 0.847 43 G HN 0.340 nan 8.290 nan 0.000 0.548 44 E N -0.908 119.294 120.200 0.003 0.000 2.051 44 E HA -0.120 4.236 4.350 0.010 0.000 0.192 44 E C 2.552 179.150 176.600 -0.004 0.000 0.991 44 E CA 2.132 58.533 56.400 0.001 0.000 0.799 44 E CB -0.172 29.530 29.700 0.002 0.000 0.748 44 E HN 0.587 nan 8.360 nan 0.000 0.449 45 T N 0.285 114.831 114.554 -0.012 0.000 2.701 45 T HA -0.103 4.253 4.350 0.010 0.000 0.263 45 T C 1.942 176.612 174.700 -0.050 0.000 1.040 45 T CA 1.370 63.449 62.100 -0.036 0.000 1.147 45 T CB -0.190 68.656 68.868 -0.037 0.000 0.865 45 T HN 0.018 nan 8.240 nan 0.000 0.426 46 V N 1.423 121.316 119.914 -0.035 0.000 2.307 46 V HA -0.074 4.052 4.120 0.010 0.000 0.245 46 V C 2.896 178.938 176.094 -0.086 0.000 1.045 46 V CA 1.975 64.234 62.300 -0.068 0.000 1.024 46 V CB -1.420 30.375 31.823 -0.048 0.000 0.651 46 V HN 0.603 nan 8.190 nan 0.000 0.449 47 G N 0.328 109.121 108.800 -0.012 0.000 2.440 47 G HA2 -0.311 3.655 3.960 0.010 0.000 0.218 47 G HA3 -0.311 3.655 3.960 0.010 0.000 0.218 47 G C 1.897 176.798 174.900 0.001 0.000 1.154 47 G CA 1.553 46.660 45.100 0.012 0.000 0.767 47 G HN 0.646 nan 8.290 nan 0.000 0.552 48 S N 0.415 116.104 115.700 -0.018 0.000 2.383 48 S HA -0.025 4.451 4.470 0.010 0.000 0.227 48 S C 2.270 176.827 174.600 -0.072 0.000 1.026 48 S CA 1.062 59.243 58.200 -0.031 0.000 0.981 48 S CB -0.307 62.877 63.200 -0.028 0.000 0.818 48 S HN 0.443 nan 8.310 nan 0.000 0.472 49 R N 0.872 121.308 120.500 -0.106 0.000 2.073 49 R HA 0.097 4.443 4.340 0.010 0.000 0.234 49 R C 2.427 178.607 176.300 -0.200 0.000 1.134 49 R CA 1.681 57.690 56.100 -0.152 0.000 0.952 49 R CB -0.734 29.471 30.300 -0.158 0.000 0.850 49 R HN 0.408 nan 8.270 nan 0.000 0.433 50 L N 0.049 121.160 121.223 -0.186 0.000 2.017 50 L HA -0.179 4.167 4.340 0.010 0.000 0.208 50 L C 2.698 179.566 176.870 -0.004 0.000 1.073 50 L CA 1.336 56.063 54.840 -0.189 0.000 0.745 50 L CB -0.598 41.265 42.059 -0.327 0.000 0.894 50 L HN 0.272 nan 8.230 nan 0.000 0.432 51 A N -0.403 122.469 122.820 0.086 0.000 1.902 51 A HA -0.275 4.051 4.320 0.010 0.000 0.217 51 A C 2.344 179.880 177.584 -0.080 0.000 1.181 51 A CA 1.944 53.998 52.037 0.027 0.000 0.623 51 A CB -0.545 18.509 19.000 0.090 0.000 0.818 51 A HN 0.430 nan 8.150 nan 0.000 0.443 52 M N -0.408 119.126 119.600 -0.111 0.000 2.065 52 M HA -0.146 4.340 4.480 0.010 0.000 0.259 52 M C 1.989 178.197 176.300 -0.154 0.000 1.069 52 M CA 1.826 57.053 55.300 -0.121 0.000 1.110 52 M CB -0.334 32.208 32.600 -0.097 0.000 1.328 52 M HN 0.426 nan 8.290 nan 0.000 0.405 53 L N -0.015 121.022 121.223 -0.309 0.000 2.042 53 L HA -0.285 4.061 4.340 0.010 0.000 0.210 53 L C 2.470 179.198 176.870 -0.237 0.000 1.076 53 L CA 1.677 56.207 54.840 -0.517 0.000 0.749 53 L CB -1.233 40.008 42.059 -1.364 0.000 0.893 53 L HN 0.543 nan 8.230 nan 0.000 0.432 54 N N 0.157 118.774 118.700 -0.138 0.000 2.104 54 N HA -0.209 4.537 4.740 0.010 0.000 0.190 54 N C 1.859 177.356 175.510 -0.022 0.000 1.024 54 N CA 1.462 54.468 53.050 -0.073 0.000 0.853 54 N CB 0.108 38.047 38.487 -0.914 0.000 1.008 54 N HN 0.340 nan 8.380 nan 0.000 0.424 55 A N 1.504 124.391 122.820 0.111 0.000 1.902 55 A HA -0.069 4.257 4.320 0.010 0.000 0.217 55 A C 2.303 180.050 177.584 0.271 0.000 1.181 55 A CA 0.815 53.038 52.037 0.309 0.000 0.623 55 A CB -0.705 18.271 19.000 -0.040 0.000 0.818 55 A HN 0.313 nan 8.150 nan 0.000 0.443 56 L N -0.391 120.914 121.223 0.137 0.000 2.191 56 L HA -0.102 4.244 4.340 0.010 0.000 0.212 56 L C 1.811 178.831 176.870 0.251 0.000 1.103 56 L CA 1.309 56.240 54.840 0.151 0.000 0.769 56 L CB -0.401 41.697 42.059 0.066 0.000 0.908 56 L HN 0.689 nan 8.230 nan 0.000 0.438 57 I N -5.592 115.099 120.570 0.202 0.000 3.877 57 I HA 0.197 4.373 4.170 0.010 0.000 0.332 57 I C 0.346 176.359 176.117 -0.173 0.000 1.525 57 I CA -0.138 61.191 61.300 0.049 0.000 1.146 57 I CB 0.367 38.384 38.000 0.028 0.000 1.137 57 I HN -0.140 nan 8.210 nan 0.000 0.424 58 S N 2.624 118.382 115.700 0.097 0.000 3.940 58 S HA 0.375 4.851 4.470 0.010 0.000 0.210 58 S C -0.726 173.915 174.600 0.068 0.000 1.419 58 S CA -0.341 57.880 58.200 0.036 0.000 0.912 58 S CB -0.766 62.675 63.200 0.402 0.000 1.489 58 S HN 0.613 nan 8.310 nan 0.000 0.469 59 Y N -1.924 118.348 120.300 -0.047 0.000 2.597 59 Y HA 0.615 5.171 4.550 0.010 0.000 0.340 59 Y C -0.122 175.750 175.900 -0.046 0.000 1.097 59 Y CA -1.903 56.182 58.100 -0.026 0.000 1.037 59 Y CB 0.513 38.970 38.460 -0.005 0.000 1.305 59 Y HN 0.177 nan 8.280 nan 0.000 0.463 60 R N 1.542 122.157 120.500 0.193 0.000 3.251 60 R HA -0.169 4.177 4.340 0.010 0.000 0.249 60 R C -1.198 175.083 176.300 -0.031 0.000 0.949 60 R CA 0.787 56.941 56.100 0.091 0.000 0.645 60 R CB -1.974 28.426 30.300 0.167 0.000 1.065 60 R HN 0.647 nan 8.270 nan 0.000 0.452 61 L N -0.661 120.544 121.223 -0.030 0.000 2.421 61 L HA 0.200 4.546 4.340 0.010 0.000 0.263 61 L C 2.240 179.109 176.870 -0.001 0.000 1.122 61 L CA -0.016 54.796 54.840 -0.046 0.000 0.804 61 L CB 0.889 42.936 42.059 -0.020 0.000 1.150 61 L HN 0.310 nan 8.230 nan 0.000 0.457 62 T N -1.966 112.579 114.554 -0.015 0.000 2.770 62 T HA 0.077 4.433 4.350 0.010 0.000 0.263 62 T C 0.809 175.513 174.700 0.008 0.000 1.039 62 T CA 0.547 62.617 62.100 -0.051 0.000 1.142 62 T CB -0.169 68.597 68.868 -0.169 0.000 0.868 62 T HN 0.702 nan 8.240 nan 0.000 0.435 63 G N 0.293 109.149 108.800 0.094 0.000 3.119 63 G HA2 0.571 4.537 3.960 0.010 0.000 0.206 63 G HA3 0.571 4.537 3.960 0.010 0.000 0.206 63 G C -1.098 173.927 174.900 0.210 0.000 1.313 63 G CA -1.162 44.026 45.100 0.148 0.000 1.010 63 G HN 0.292 nan 8.290 nan 0.000 0.578 64 K N 0.055 120.559 120.400 0.173 0.000 2.489 64 K HA 0.173 4.499 4.320 0.010 0.000 0.278 64 K C 1.689 178.449 176.600 0.267 0.000 1.000 64 K CA 0.499 56.867 56.287 0.135 0.000 1.012 64 K CB 0.917 33.413 32.500 -0.008 0.000 0.903 64 K HN 0.506 nan 8.250 nan 0.000 0.485 65 G N 3.163 112.192 108.800 0.381 0.000 2.574 65 G HA2 -0.345 3.621 3.960 0.010 0.000 0.220 65 G HA3 -0.345 3.621 3.960 0.010 0.000 0.220 65 G C 1.029 176.265 174.900 0.559 0.000 1.173 65 G CA 1.201 46.642 45.100 0.568 0.000 0.772 65 G HN 0.727 nan 8.290 nan 0.000 0.585 66 E N 0.542 121.015 120.200 0.455 0.000 2.118 66 E HA -0.060 4.296 4.350 0.010 0.000 0.195 66 E C 2.460 179.206 176.600 0.244 0.000 0.992 66 E CA 1.359 57.970 56.400 0.351 0.000 0.804 66 E CB -0.159 29.694 29.700 0.255 0.000 0.741 66 E HN 0.660 nan 8.360 nan 0.000 0.458 67 E N -0.572 119.726 120.200 0.162 0.000 2.107 67 E HA -0.203 4.153 4.350 0.010 0.000 0.191 67 E C 1.963 178.324 176.600 -0.399 0.000 0.982 67 E CA 1.116 57.551 56.400 0.058 0.000 0.809 67 E CB -0.148 29.708 29.700 0.259 0.000 0.756 67 E HN 0.398 nan 8.360 nan 0.000 0.459 68 H N -0.366 118.305 119.070 -0.666 0.000 2.321 68 H HA -0.165 4.397 4.556 0.010 0.000 0.300 68 H C 1.530 176.613 175.328 -0.409 0.000 1.087 68 H CA 1.827 57.266 56.048 -1.015 0.000 1.319 68 H CB -0.412 29.030 29.762 -0.535 0.000 1.379 68 H HN 0.165 nan 8.280 nan 0.000 0.501 69 W N 1.275 122.392 121.300 -0.305 0.000 2.381 69 W HA -0.023 4.643 4.660 0.009 0.000 0.301 69 W C 2.573 179.128 176.519 0.059 0.000 1.205 69 W CA 1.339 58.597 57.345 -0.145 0.000 1.285 69 W CB -0.051 29.396 29.460 -0.021 0.000 1.133 69 W HN 0.346 nan 8.180 nan 0.000 0.521 70 E N -0.861 119.477 120.200 0.230 0.000 2.085 70 E HA -0.308 4.048 4.350 0.010 0.000 0.194 70 E C 1.818 178.518 176.600 0.166 0.000 0.994 70 E CA 1.743 58.257 56.400 0.191 0.000 0.801 70 E CB -0.633 29.164 29.700 0.162 0.000 0.743 70 E HN 0.385 nan 8.360 nan 0.000 0.453 71 Y N 0.462 120.761 120.300 -0.002 0.000 2.181 71 Y HA -0.297 4.259 4.550 0.010 0.000 0.288 71 Y C 2.075 178.069 175.900 0.157 0.000 1.146 71 Y CA 1.772 59.916 58.100 0.073 0.000 1.164 71 Y CB -0.344 38.140 38.460 0.041 0.000 0.982 71 Y HN 0.082 nan 8.280 nan 0.000 0.515 72 F N 0.508 120.511 119.950 0.090 0.000 2.091 72 F HA -0.135 4.399 4.527 0.010 0.000 0.299 72 F C 2.280 178.129 175.800 0.082 0.000 1.103 72 F CA 2.099 60.128 58.000 0.048 0.000 1.228 72 F CB -0.943 37.971 39.000 -0.143 0.000 0.984 72 F HN 0.042 nan 8.300 nan 0.000 0.477 73 G N 0.350 109.186 108.800 0.059 0.000 2.421 73 G HA2 -0.233 3.733 3.960 0.010 0.000 0.216 73 G HA3 -0.233 3.733 3.960 0.010 0.000 0.216 73 G C 1.731 176.572 174.900 -0.098 0.000 1.171 73 G CA 0.782 45.866 45.100 -0.026 0.000 0.775 73 G HN 0.346 nan 8.290 nan 0.000 0.543 74 K N -0.723 119.624 120.400 -0.089 0.000 2.097 74 K HA -0.085 4.241 4.320 0.010 0.000 0.205 74 K C 2.164 178.630 176.600 -0.224 0.000 1.050 74 K CA 1.035 57.242 56.287 -0.132 0.000 0.938 74 K CB -0.321 32.113 32.500 -0.110 0.000 0.718 74 K HN 0.410 nan 8.250 nan 0.000 0.442 75 Y N 0.535 120.542 120.300 -0.489 0.000 2.114 75 Y HA -0.239 4.317 4.550 0.010 0.000 0.284 75 Y C 1.851 177.394 175.900 -0.596 0.000 1.143 75 Y CA 1.693 59.420 58.100 -0.621 0.000 1.135 75 Y CB -0.218 37.768 38.460 -0.789 0.000 0.980 75 Y HN -0.097 nan 8.280 nan 0.000 0.499 76 F N -1.089 118.775 119.950 -0.144 0.000 2.512 76 F HA -0.020 4.513 4.527 0.010 0.000 0.296 76 F C 2.487 178.273 175.800 -0.024 0.000 1.110 76 F CA 1.072 59.003 58.000 -0.115 0.000 1.446 76 F CB -0.640 38.155 39.000 -0.342 0.000 1.092 76 F HN -0.114 nan 8.300 nan 0.000 0.554 77 S N -0.360 115.347 115.700 0.011 0.000 2.447 77 S HA -0.180 4.296 4.470 0.010 0.000 0.233 77 S C 1.562 176.116 174.600 -0.077 0.000 1.006 77 S CA 1.131 59.310 58.200 -0.036 0.000 0.957 77 S CB -0.452 62.715 63.200 -0.056 0.000 0.773 77 S HN 0.615 nan 8.310 nan 0.000 0.507 78 Q N -0.069 119.673 119.800 -0.098 0.000 2.141 78 Q HA 0.512 4.858 4.340 0.010 0.000 0.248 78 Q C -0.683 175.244 176.000 -0.122 0.000 0.834 78 Q CA -0.317 55.417 55.803 -0.115 0.000 1.096 78 Q CB 0.192 28.851 28.738 -0.132 0.000 1.189 78 Q HN 0.249 nan 8.270 nan 0.000 0.471 79 L N 1.204 122.391 121.223 -0.059 0.000 2.436 79 L HA 0.481 4.827 4.340 0.010 0.000 0.268 79 L C -1.153 175.798 176.870 0.134 0.000 0.974 79 L CA -0.605 54.211 54.840 -0.040 0.000 0.826 79 L CB 2.479 44.426 42.059 -0.186 0.000 1.291 79 L HN 0.195 nan 8.230 nan 0.000 0.406 80 E N 2.487 122.744 120.200 0.095 0.000 2.360 80 E HA 0.437 4.793 4.350 0.010 0.000 0.269 80 E C -1.391 175.317 176.600 0.181 0.000 1.022 80 E CA -0.023 56.473 56.400 0.161 0.000 0.887 80 E CB 0.985 30.729 29.700 0.074 0.000 0.990 80 E HN 0.419 nan 8.360 nan 0.000 0.426 81 V N 7.119 127.158 119.914 0.208 0.000 2.417 81 V HA 0.206 4.332 4.120 0.010 0.000 0.291 81 V C 0.440 176.574 176.094 0.066 0.000 1.024 81 V CA -0.552 61.800 62.300 0.086 0.000 0.861 81 V CB 1.229 32.972 31.823 -0.134 0.000 0.985 81 V HN 0.733 nan 8.190 nan 0.000 0.436 82 I N 2.292 122.899 120.570 0.062 0.000 3.393 82 I HA 0.258 4.434 4.170 0.010 0.000 0.250 82 I C 0.651 176.791 176.117 0.039 0.000 1.122 82 I CA 0.629 61.958 61.300 0.048 0.000 1.484 82 I CB -0.114 37.915 38.000 0.049 0.000 1.468 82 I HN 0.647 nan 8.210 nan 0.000 0.461 83 D N 1.235 121.665 120.400 0.051 0.000 2.349 83 D HA 0.278 4.924 4.640 0.010 0.000 0.232 83 D C 1.028 177.365 176.300 0.062 0.000 1.071 83 D CA -0.169 53.860 54.000 0.048 0.000 0.832 83 D CB 1.651 42.482 40.800 0.051 0.000 1.086 83 D HN 0.070 nan 8.370 nan 0.000 0.504 84 L N 3.307 124.551 121.223 0.035 0.000 1.989 84 L HA -0.186 4.160 4.340 0.010 0.000 0.211 84 L C 1.925 178.852 176.870 0.095 0.000 1.071 84 L CA 1.373 56.231 54.840 0.030 0.000 0.749 84 L CB -0.139 41.902 42.059 -0.030 0.000 0.890 84 L HN 0.622 nan 8.230 nan 0.000 0.431 85 c N -0.433 118.217 118.600 0.083 0.000 2.413 85 c HA -0.197 4.379 4.570 0.010 0.000 0.278 85 c C 2.837 177.030 174.090 0.172 0.000 1.224 85 c CA 1.060 57.463 56.329 0.123 0.000 1.732 85 c CB -1.045 41.516 42.510 0.085 0.000 2.050 85 c HN 0.481 nan 8.230 nan 0.000 0.463 86 R N 0.597 121.176 120.500 0.132 0.000 2.094 86 R HA -0.161 4.185 4.340 0.010 0.000 0.239 86 R C 1.769 178.173 176.300 0.174 0.000 1.137 86 R CA 2.112 58.290 56.100 0.131 0.000 0.943 86 R CB -0.572 29.787 30.300 0.099 0.000 0.850 86 R HN 0.574 nan 8.270 nan 0.000 0.433 87 D N -0.147 120.373 120.400 0.200 0.000 2.117 87 D HA -0.169 4.477 4.640 0.010 0.000 0.197 87 D C 1.614 178.134 176.300 0.368 0.000 0.987 87 D CA 1.014 55.176 54.000 0.270 0.000 0.829 87 D CB -0.312 40.656 40.800 0.279 0.000 0.961 87 D HN 0.098 nan 8.370 nan 0.000 0.460 88 F N 0.718 120.809 119.950 0.235 0.000 2.146 88 F HA -0.126 4.407 4.527 0.010 0.000 0.298 88 F C 2.027 177.996 175.800 0.282 0.000 1.096 88 F CA 0.787 58.958 58.000 0.285 0.000 1.275 88 F CB -0.095 38.985 39.000 0.133 0.000 1.008 88 F HN -0.136 nan 8.300 nan 0.000 0.480 89 L N 0.572 121.966 121.223 0.285 0.000 2.083 89 L HA -0.205 4.141 4.340 0.010 0.000 0.209 89 L C 2.406 179.315 176.870 0.065 0.000 1.083 89 L CA 1.700 56.635 54.840 0.157 0.000 0.752 89 L CB -0.996 41.156 42.059 0.154 0.000 0.899 89 L HN 0.078 nan 8.230 nan 0.000 0.433 90 K N -1.075 119.386 120.400 0.103 0.000 2.057 90 K HA -0.277 4.049 4.320 0.010 0.000 0.207 90 K C 2.387 179.009 176.600 0.037 0.000 1.049 90 K CA 1.723 58.062 56.287 0.086 0.000 0.931 90 K CB -0.382 32.201 32.500 0.139 0.000 0.714 90 K HN 0.297 nan 8.250 nan 0.000 0.440 91 Y N 1.399 121.598 120.300 -0.167 0.000 2.165 91 Y HA -0.207 4.349 4.550 0.010 0.000 0.286 91 Y C 1.719 177.377 175.900 -0.403 0.000 1.155 91 Y CA 1.687 59.480 58.100 -0.511 0.000 1.164 91 Y CB -0.207 37.771 38.460 -0.804 0.000 0.978 91 Y HN 0.037 nan 8.280 nan 0.000 0.513 92 I N 0.558 120.835 120.570 -0.488 0.000 2.208 92 I HA -0.316 3.860 4.170 0.010 0.000 0.245 92 I C 2.126 178.052 176.117 -0.318 0.000 1.097 92 I CA 1.982 63.004 61.300 -0.463 0.000 1.363 92 I CB -0.449 37.432 38.000 -0.198 0.000 1.051 92 I HN 0.340 nan 8.210 nan 0.000 0.413 93 E N -0.138 119.949 120.200 -0.188 0.000 2.268 93 E HA -0.137 4.219 4.350 0.010 0.000 0.195 93 E C 1.950 178.475 176.600 -0.126 0.000 0.995 93 E CA 1.384 57.712 56.400 -0.120 0.000 0.836 93 E CB 0.028 29.697 29.700 -0.052 0.000 0.763 93 E HN 0.488 nan 8.360 nan 0.000 0.491 94 T N -0.093 114.368 114.554 -0.156 0.000 2.983 94 T HA -0.032 4.324 4.350 0.010 0.000 0.250 94 T C 1.071 175.676 174.700 -0.159 0.000 1.037 94 T CA 0.211 62.262 62.100 -0.082 0.000 1.142 94 T CB 0.166 69.077 68.868 0.071 0.000 0.876 94 T HN 0.001 nan 8.240 nan 0.000 0.455 95 S N 3.102 118.593 115.700 -0.347 0.000 2.525 95 S HA 0.073 4.548 4.470 0.010 0.000 0.285 95 S C -1.357 173.013 174.600 -0.385 0.000 1.283 95 S CA -1.400 56.512 58.200 -0.479 0.000 1.072 95 S CB 0.838 63.669 63.200 -0.616 0.000 0.867 95 S HN 0.112 nan 8.310 nan 0.000 0.492 96 P HA -0.016 nan 4.420 nan 0.000 0.226 96 P C 0.749 177.755 177.300 -0.489 0.000 1.153 96 P CA 0.900 63.737 63.100 -0.438 0.000 0.777 96 P CB -0.072 31.310 31.700 -0.530 0.000 0.794 97 F N -0.422 119.327 119.950 -0.335 0.000 2.615 97 F HA 0.114 4.646 4.527 0.010 0.000 0.297 97 F C 2.067 177.694 175.800 -0.289 0.000 1.124 97 F CA 0.821 58.669 58.000 -0.253 0.000 1.451 97 F CB -0.459 38.438 39.000 -0.173 0.000 1.103 97 F HN -0.217 nan 8.300 nan 0.000 0.569 98 L N -0.652 120.471 121.223 -0.167 0.000 2.857 98 L HA 0.166 4.512 4.340 0.010 0.000 0.249 98 L C 1.757 178.508 176.870 -0.198 0.000 1.172 98 L CA -0.076 54.628 54.840 -0.226 0.000 0.980 98 L CB -0.105 41.784 42.059 -0.285 0.000 1.299 98 L HN -0.131 nan 8.230 nan 0.000 0.535 99 K N 1.041 121.332 120.400 -0.181 0.000 2.211 99 K HA 0.090 4.416 4.320 0.010 0.000 0.203 99 K C 0.882 177.416 176.600 -0.110 0.000 1.050 99 K CA 0.727 56.926 56.287 -0.146 0.000 0.945 99 K CB 0.093 32.505 32.500 -0.146 0.000 0.732 99 K HN 0.307 nan 8.250 nan 0.000 0.451 100 I N 1.377 121.884 120.570 -0.105 0.000 2.533 100 I HA -0.022 4.154 4.170 0.010 0.000 0.284 100 I C 0.926 177.012 176.117 -0.052 0.000 1.109 100 I CA 0.320 61.580 61.300 -0.067 0.000 1.412 100 I CB 0.389 38.357 38.000 -0.052 0.000 1.396 100 I HN 0.346 nan 8.210 nan 0.000 0.543 101 G N 4.628 113.414 108.800 -0.022 0.000 2.338 101 G HA2 -0.208 3.758 3.960 0.010 0.000 0.296 101 G HA3 -0.208 3.758 3.960 0.010 0.000 0.296 101 G C 0.646 175.544 174.900 -0.003 0.000 1.040 101 G CA 0.272 45.377 45.100 0.009 0.000 1.004 101 G HN 0.523 nan 8.290 nan 0.000 0.509 102 V N -0.201 119.695 119.914 -0.030 0.000 2.343 102 V HA -0.154 3.972 4.120 0.010 0.000 0.247 102 V C 2.653 178.744 176.094 -0.005 0.000 1.051 102 V CA 2.420 64.695 62.300 -0.041 0.000 1.036 102 V CB -0.220 31.567 31.823 -0.060 0.000 0.654 102 V HN 0.533 nan 8.190 nan 0.000 0.451 103 E N 0.568 120.773 120.200 0.008 0.000 2.106 103 E HA -0.149 4.207 4.350 0.010 0.000 0.192 103 E C 2.365 178.992 176.600 0.044 0.000 0.984 103 E CA 1.482 57.896 56.400 0.023 0.000 0.806 103 E CB -0.551 29.160 29.700 0.018 0.000 0.750 103 E HN 0.578 nan 8.360 nan 0.000 0.458 104 A N 1.436 124.290 122.820 0.056 0.000 1.930 104 A HA -0.165 4.161 4.320 0.010 0.000 0.217 104 A C 2.205 179.865 177.584 0.128 0.000 1.175 104 A CA 1.235 53.324 52.037 0.087 0.000 0.627 104 A CB -0.383 18.676 19.000 0.100 0.000 0.815 104 A HN 0.089 nan 8.150 nan 0.000 0.443 105 R N -0.185 120.384 120.500 0.116 0.000 2.080 105 R HA -0.142 4.204 4.340 0.010 0.000 0.236 105 R C 2.235 178.608 176.300 0.120 0.000 1.137 105 R CA 1.903 58.069 56.100 0.110 0.000 0.943 105 R CB -0.293 30.002 30.300 -0.009 0.000 0.846 105 R HN 0.514 nan 8.270 nan 0.000 0.431 106 K N 0.615 121.069 120.400 0.090 0.000 2.032 106 K HA -0.216 4.110 4.320 0.010 0.000 0.209 106 K C 2.102 178.763 176.600 0.102 0.000 1.048 106 K CA 1.610 57.959 56.287 0.104 0.000 0.927 106 K CB -0.137 32.405 32.500 0.070 0.000 0.712 106 K HN 0.086 nan 8.250 nan 0.000 0.441 107 K N 1.547 121.996 120.400 0.082 0.000 2.032 107 K HA -0.241 4.085 4.320 0.010 0.000 0.209 107 K C 2.274 178.919 176.600 0.074 0.000 1.048 107 K CA 1.664 57.993 56.287 0.069 0.000 0.927 107 K CB -0.095 32.438 32.500 0.055 0.000 0.712 107 K HN -0.002 nan 8.250 nan 0.000 0.441 108 R N 0.170 120.728 120.500 0.096 0.000 2.083 108 R HA -0.140 4.206 4.340 0.010 0.000 0.237 108 R C 2.204 178.555 176.300 0.085 0.000 1.137 108 R CA 1.585 57.742 56.100 0.094 0.000 0.951 108 R CB -0.472 29.914 30.300 0.144 0.000 0.851 108 R HN 0.336 nan 8.270 nan 0.000 0.434 109 A N 1.041 123.932 122.820 0.118 0.000 1.902 109 A HA -0.136 4.190 4.320 0.010 0.000 0.217 109 A C 2.224 179.850 177.584 0.071 0.000 1.181 109 A CA 1.335 53.434 52.037 0.104 0.000 0.623 109 A CB -0.591 18.555 19.000 0.243 0.000 0.818 109 A HN 0.388 nan 8.150 nan 0.000 0.443 110 L N -0.722 120.552 121.223 0.085 0.000 2.079 110 L HA -0.234 4.112 4.340 0.010 0.000 0.210 110 L C 2.572 179.468 176.870 0.043 0.000 1.081 110 L CA 1.728 56.607 54.840 0.065 0.000 0.752 110 L CB -0.373 41.724 42.059 0.064 0.000 0.896 110 L HN 0.381 nan 8.230 nan 0.000 0.433 111 K N -0.316 120.105 120.400 0.035 0.000 2.097 111 K HA -0.128 4.198 4.320 0.010 0.000 0.206 111 K C 1.868 178.475 176.600 0.012 0.000 1.049 111 K CA 1.463 57.761 56.287 0.018 0.000 0.933 111 K CB -0.140 32.365 32.500 0.008 0.000 0.717 111 K HN 0.312 nan 8.250 nan 0.000 0.442 112 A N 0.078 122.905 122.820 0.012 0.000 2.303 112 A HA 0.042 4.368 4.320 0.010 0.000 0.217 112 A C 1.997 179.607 177.584 0.043 0.000 1.205 112 A CA -0.128 51.923 52.037 0.024 0.000 0.875 112 A CB -0.468 18.533 19.000 0.001 0.000 0.910 112 A HN 0.320 nan 8.150 nan 0.000 0.501 113 c N 0.296 118.903 118.600 0.013 0.000 2.347 113 c HA -0.230 4.346 4.570 0.010 0.000 0.270 113 c C 1.918 176.014 174.090 0.010 0.000 1.145 113 c CA 1.935 58.265 56.329 0.002 0.000 1.802 113 c CB -0.634 41.894 42.510 0.030 0.000 2.084 113 c HN 0.643 nan 8.230 nan 0.000 0.446 114 D N -2.307 118.118 120.400 0.042 0.000 2.339 114 D HA 0.088 4.734 4.640 0.010 0.000 0.217 114 D C 0.235 176.570 176.300 0.059 0.000 1.050 114 D CA 0.090 54.112 54.000 0.036 0.000 0.856 114 D CB -0.254 40.570 40.800 0.040 0.000 0.922 114 D HN 0.631 nan 8.370 nan 0.000 0.518 115 Y N 1.933 122.206 120.300 -0.044 0.000 2.402 115 Y HA 0.220 4.776 4.550 0.010 0.000 0.333 115 Y C -0.384 175.484 175.900 -0.053 0.000 1.076 115 Y CA -0.589 57.485 58.100 -0.044 0.000 1.299 115 Y CB 0.642 39.076 38.460 -0.044 0.000 1.197 115 Y HN -0.358 nan 8.280 nan 0.000 0.517 116 V N 9.669 129.158 119.914 -0.708 0.000 2.333 116 V HA 0.318 4.444 4.120 0.010 0.000 0.274 116 V C -2.019 173.462 176.094 -1.022 0.000 1.028 116 V CA -1.900 60.018 62.300 -0.637 0.000 0.851 116 V CB 0.784 32.417 31.823 -0.317 0.000 1.000 116 V HN 0.729 nan 8.190 nan 0.000 0.456 117 P HA 0.109 nan 4.420 nan 0.000 0.271 117 P C -0.567 176.586 177.300 -0.246 0.000 1.218 117 P CA -0.356 62.457 63.100 -0.479 0.000 0.780 117 P CB 0.739 32.331 31.700 -0.180 0.000 0.901 118 N N 2.687 121.311 118.700 -0.126 0.000 2.469 118 N HA 0.097 4.843 4.740 0.010 0.000 0.239 118 N C 1.044 176.494 175.510 -0.099 0.000 1.053 118 N CA -0.170 52.827 53.050 -0.089 0.000 0.937 118 N CB -0.027 38.432 38.487 -0.048 0.000 1.163 118 N HN 0.321 nan 8.380 nan 0.000 0.509 119 L N 2.130 123.289 121.223 -0.107 0.000 2.376 119 L HA 0.004 4.350 4.340 0.010 0.000 0.219 119 L C 1.573 178.206 176.870 -0.395 0.000 1.133 119 L CA 0.821 55.556 54.840 -0.175 0.000 0.816 119 L CB 0.033 42.081 42.059 -0.019 0.000 0.933 119 L HN 0.513 nan 8.230 nan 0.000 0.449 120 E N -0.710 119.325 120.200 -0.274 0.000 2.385 120 E HA -0.075 4.281 4.350 0.010 0.000 0.194 120 E C 0.159 176.648 176.600 -0.185 0.000 1.013 120 E CA 0.228 56.456 56.400 -0.285 0.000 0.866 120 E CB 0.388 30.011 29.700 -0.128 0.000 0.832 120 E HN 0.163 nan 8.360 nan 0.000 0.500 121 D N 0.368 120.690 120.400 -0.130 0.000 2.412 121 D HA 0.132 4.778 4.640 0.010 0.000 0.276 121 D C 0.681 176.939 176.300 -0.070 0.000 1.196 121 D CA -0.151 53.800 54.000 -0.081 0.000 0.905 121 D CB 0.497 41.270 40.800 -0.044 0.000 1.081 121 D HN 0.013 nan 8.370 nan 0.000 0.502 122 L N 1.367 122.536 121.223 -0.090 0.000 2.201 122 L HA 0.063 4.409 4.340 0.010 0.000 0.212 122 L C 2.389 179.236 176.870 -0.038 0.000 1.105 122 L CA 1.064 55.861 54.840 -0.072 0.000 0.775 122 L CB -0.020 41.979 42.059 -0.099 0.000 0.913 122 L HN 0.374 nan 8.230 nan 0.000 0.440 123 G N 0.587 109.370 108.800 -0.029 0.000 2.421 123 G HA2 -0.293 3.673 3.960 0.010 0.000 0.216 123 G HA3 -0.293 3.673 3.960 0.010 0.000 0.216 123 G C 1.568 176.472 174.900 0.006 0.000 1.171 123 G CA 0.779 45.874 45.100 -0.008 0.000 0.775 123 G HN 0.249 nan 8.290 nan 0.000 0.543 124 L N 0.908 122.134 121.223 0.006 0.000 2.012 124 L HA -0.024 4.322 4.340 0.010 0.000 0.210 124 L C 2.813 179.708 176.870 0.042 0.000 1.073 124 L CA 2.744 57.596 54.840 0.020 0.000 0.748 124 L CB -1.052 41.016 42.059 0.015 0.000 0.891 124 L HN 0.171 nan 8.230 nan 0.000 0.431 125 T N -0.018 114.564 114.554 0.047 0.000 2.788 125 T HA -0.180 4.176 4.350 0.010 0.000 0.268 125 T C 1.791 176.523 174.700 0.053 0.000 1.044 125 T CA 1.685 63.846 62.100 0.101 0.000 1.139 125 T CB -0.406 68.510 68.868 0.079 0.000 0.867 125 T HN 0.333 nan 8.240 nan 0.000 0.454 126 L N 1.339 122.572 121.223 0.017 0.000 2.046 126 L HA 0.001 4.347 4.340 0.010 0.000 0.208 126 L C 2.411 179.284 176.870 0.005 0.000 1.077 126 L CA 1.668 56.506 54.840 -0.002 0.000 0.747 126 L CB -0.474 41.579 42.059 -0.010 0.000 0.896 126 L HN 0.075 nan 8.230 nan 0.000 0.432 127 R N -0.865 119.653 120.500 0.031 0.000 2.073 127 R HA -0.176 4.170 4.340 0.010 0.000 0.234 127 R C 2.250 178.628 176.300 0.129 0.000 1.134 127 R CA 1.910 58.057 56.100 0.077 0.000 0.952 127 R CB -0.496 29.853 30.300 0.082 0.000 0.850 127 R HN 0.570 nan 8.270 nan 0.000 0.433 128 Q N 0.564 120.389 119.800 0.040 0.000 2.061 128 Q HA -0.146 4.200 4.340 0.010 0.000 0.204 128 Q C 2.317 178.213 176.000 -0.174 0.000 0.984 128 Q CA 1.323 57.092 55.803 -0.057 0.000 0.846 128 Q CB -0.161 28.539 28.738 -0.064 0.000 0.902 128 Q HN 0.349 nan 8.270 nan 0.000 0.421 129 L N 0.256 121.361 121.223 -0.196 0.000 2.046 129 L HA -0.213 4.133 4.340 0.010 0.000 0.208 129 L C 2.714 179.512 176.870 -0.120 0.000 1.077 129 L CA 1.167 55.879 54.840 -0.215 0.000 0.747 129 L CB -0.547 41.438 42.059 -0.123 0.000 0.896 129 L HN 0.256 nan 8.230 nan 0.000 0.432 130 S N -0.674 114.981 115.700 -0.075 0.000 2.374 130 S HA -0.281 4.195 4.470 0.010 0.000 0.227 130 S C 1.860 176.367 174.600 -0.154 0.000 1.037 130 S CA 1.832 59.967 58.200 -0.109 0.000 1.024 130 S CB -0.288 62.839 63.200 -0.123 0.000 0.861 130 S HN 0.529 nan 8.310 nan 0.000 0.456 131 H N 0.349 119.361 119.070 -0.096 0.000 2.363 131 H HA 0.229 4.791 4.556 0.010 0.000 0.301 131 H C 2.083 177.350 175.328 -0.102 0.000 1.074 131 H CA 1.705 57.701 56.048 -0.086 0.000 1.354 131 H CB -0.221 29.492 29.762 -0.081 0.000 1.397 131 H HN 0.364 nan 8.280 nan 0.000 0.516 132 I N -0.452 120.095 120.570 -0.038 0.000 2.202 132 I HA -0.216 3.960 4.170 0.010 0.000 0.242 132 I C 1.910 177.986 176.117 -0.067 0.000 1.091 132 I CA 0.929 62.172 61.300 -0.094 0.000 1.368 132 I CB -0.053 37.806 38.000 -0.235 0.000 1.058 132 I HN 0.096 nan 8.210 nan 0.000 0.410 133 V N 0.348 120.216 119.914 -0.077 0.000 2.591 133 V HA 0.078 4.204 4.120 0.010 0.000 0.249 133 V C 1.243 177.307 176.094 -0.049 0.000 1.053 133 V CA 1.108 63.376 62.300 -0.054 0.000 1.068 133 V CB -0.792 30.999 31.823 -0.054 0.000 0.689 133 V HN 0.714 nan 8.190 nan 0.000 0.462 134 G N 0.370 109.131 108.800 -0.064 0.000 2.470 134 G HA2 0.177 4.143 3.960 0.010 0.000 0.286 134 G HA3 0.177 4.143 3.960 0.010 0.000 0.286 134 G C -0.212 174.645 174.900 -0.072 0.000 1.115 134 G CA 0.281 45.340 45.100 -0.068 0.000 1.122 134 G HN 1.232 nan 8.290 nan 0.000 0.522 135 A N 0.409 123.176 122.820 -0.088 0.000 2.606 135 A HA 0.896 5.222 4.320 0.010 0.000 0.293 135 A C 0.192 177.730 177.584 -0.075 0.000 1.082 135 A CA -0.752 51.241 52.037 -0.073 0.000 0.685 135 A CB 1.089 20.047 19.000 -0.070 0.000 1.284 135 A HN 0.692 nan 8.150 nan 0.000 0.408 136 R N 0.471 120.948 120.500 -0.038 0.000 2.623 136 R HA 0.130 4.475 4.340 0.010 0.000 0.271 136 R C 1.627 177.919 176.300 -0.013 0.000 1.043 136 R CA 0.324 56.417 56.100 -0.012 0.000 1.083 136 R CB 0.557 30.894 30.300 0.062 0.000 0.974 136 R HN 0.829 nan 8.270 nan 0.000 0.436 137 R N 1.518 122.012 120.500 -0.010 0.000 2.159 137 R HA -0.175 4.171 4.340 0.010 0.000 0.237 137 R C 0.331 176.641 176.300 0.016 0.000 1.131 137 R CA 1.647 57.743 56.100 -0.006 0.000 0.982 137 R CB -0.024 30.276 30.300 0.000 0.000 0.868 137 R HN 0.565 nan 8.270 nan 0.000 0.453 138 E N 1.121 121.359 120.200 0.063 0.000 2.502 138 E HA -0.001 4.355 4.350 0.010 0.000 0.194 138 E C 0.162 176.756 176.600 -0.010 0.000 1.062 138 E CA 0.071 56.534 56.400 0.105 0.000 0.867 138 E CB 0.063 29.915 29.700 0.253 0.000 0.888 138 E HN 0.262 nan 8.360 nan 0.000 0.510 139 Q N 1.594 121.331 119.800 -0.104 0.000 2.361 139 Q HA -0.072 4.274 4.340 0.010 0.000 0.276 139 Q C 0.970 176.848 176.000 -0.204 0.000 1.022 139 Q CA 0.308 55.935 55.803 -0.294 0.000 0.898 139 Q CB 0.843 29.469 28.738 -0.186 0.000 1.246 139 Q HN 0.288 nan 8.270 nan 0.000 0.410 140 K N 1.421 121.669 120.400 -0.253 0.000 2.063 140 K HA -0.198 4.128 4.320 0.010 0.000 0.208 140 K C 1.649 178.247 176.600 -0.003 0.000 1.048 140 K CA 2.071 58.291 56.287 -0.112 0.000 0.928 140 K CB -0.572 31.867 32.500 -0.101 0.000 0.713 140 K HN 0.677 nan 8.250 nan 0.000 0.442 141 T N 0.248 114.804 114.554 0.003 0.000 2.904 141 T HA -0.005 4.351 4.350 0.010 0.000 0.267 141 T C 1.976 176.727 174.700 0.085 0.000 1.059 141 T CA 0.625 62.790 62.100 0.108 0.000 1.137 141 T CB -0.281 68.651 68.868 0.107 0.000 0.879 141 T HN 0.232 nan 8.240 nan 0.000 0.467 142 L N 1.589 122.818 121.223 0.009 0.000 1.994 142 L HA -0.036 4.310 4.340 0.010 0.000 0.208 142 L C 3.098 179.955 176.870 -0.023 0.000 1.071 142 L CA 1.837 56.667 54.840 -0.015 0.000 0.745 142 L CB -0.941 41.096 42.059 -0.036 0.000 0.892 142 L HN 0.346 nan 8.230 nan 0.000 0.431 143 V N -3.090 116.816 119.914 -0.013 0.000 2.407 143 V HA -0.291 3.835 4.120 0.010 0.000 0.248 143 V C 2.382 178.455 176.094 -0.035 0.000 1.055 143 V CA 1.524 63.808 62.300 -0.027 0.000 1.049 143 V CB -1.186 30.630 31.823 -0.013 0.000 0.662 143 V HN 0.328 nan 8.190 nan 0.000 0.455 144 F N 2.601 122.465 119.950 -0.144 0.000 2.134 144 F HA -0.114 4.419 4.527 0.011 0.000 0.299 144 F C 2.321 178.002 175.800 -0.198 0.000 1.097 144 F CA 2.321 60.201 58.000 -0.200 0.000 1.264 144 F CB -0.965 37.928 39.000 -0.178 0.000 1.001 144 F HN 0.165 nan 8.300 nan 0.000 0.479 145 T N 1.742 116.102 114.554 -0.323 0.000 2.759 145 T HA -0.167 4.189 4.350 0.010 0.000 0.269 145 T C 2.111 176.614 174.700 -0.329 0.000 1.042 145 T CA 1.587 63.473 62.100 -0.356 0.000 1.140 145 T CB -0.301 68.488 68.868 -0.131 0.000 0.864 145 T HN 0.158 nan 8.240 nan 0.000 0.455 146 I N 1.471 121.899 120.570 -0.237 0.000 2.226 146 I HA -0.133 4.043 4.170 0.010 0.000 0.245 146 I C 2.422 178.371 176.117 -0.280 0.000 1.100 146 I CA 1.455 62.633 61.300 -0.202 0.000 1.374 146 I CB -1.072 36.845 38.000 -0.138 0.000 1.057 146 I HN 0.305 nan 8.210 nan 0.000 0.413 147 K N 1.138 121.312 120.400 -0.376 0.000 2.032 147 K HA -0.195 4.131 4.320 0.010 0.000 0.209 147 K C 2.117 178.301 176.600 -0.694 0.000 1.048 147 K CA 1.442 57.433 56.287 -0.494 0.000 0.927 147 K CB 0.001 32.197 32.500 -0.505 0.000 0.712 147 K HN 0.076 nan 8.250 nan 0.000 0.441 148 I N 1.778 121.846 120.570 -0.836 0.000 2.163 148 I HA -0.282 3.894 4.170 0.010 0.000 0.243 148 I C 2.337 178.245 176.117 -0.349 0.000 1.085 148 I CA 1.361 62.206 61.300 -0.757 0.000 1.347 148 I CB -1.025 36.489 38.000 -0.809 0.000 1.044 148 I HN 0.303 nan 8.210 nan 0.000 0.408 149 L N 0.352 121.413 121.223 -0.270 0.000 2.079 149 L HA -0.266 4.079 4.340 0.010 0.000 0.210 149 L C 2.301 179.153 176.870 -0.029 0.000 1.081 149 L CA 1.511 56.277 54.840 -0.123 0.000 0.752 149 L CB -0.740 41.251 42.059 -0.114 0.000 0.896 149 L HN 0.312 nan 8.230 nan 0.000 0.433 150 N N -0.791 117.882 118.700 -0.045 0.000 2.120 150 N HA -0.221 4.525 4.740 0.010 0.000 0.188 150 N C 1.837 177.515 175.510 0.280 0.000 1.024 150 N CA 1.282 54.396 53.050 0.106 0.000 0.852 150 N CB -0.132 38.394 38.487 0.065 0.000 1.003 150 N HN 0.160 nan 8.380 nan 0.000 0.424 151 Y N 0.817 121.125 120.300 0.013 0.000 2.114 151 Y HA -0.102 4.454 4.550 0.010 0.000 0.282 151 Y C 2.433 178.284 175.900 -0.082 0.000 1.165 151 Y CA 0.915 59.029 58.100 0.023 0.000 1.148 151 Y CB -1.218 37.174 38.460 -0.114 0.000 0.972 151 Y HN 0.117 nan 8.280 nan 0.000 0.504 152 A N -0.968 121.903 122.820 0.085 0.000 1.902 152 A HA -0.248 4.078 4.320 0.010 0.000 0.217 152 A C 2.179 179.805 177.584 0.069 0.000 1.181 152 A CA 1.594 53.645 52.037 0.023 0.000 0.623 152 A CB -1.404 17.609 19.000 0.021 0.000 0.818 152 A HN 0.502 nan 8.150 nan 0.000 0.443 153 Y N 0.236 120.540 120.300 0.007 0.000 2.114 153 Y HA -0.229 4.327 4.550 0.010 0.000 0.284 153 Y C 2.427 178.352 175.900 0.042 0.000 1.143 153 Y CA 2.206 60.315 58.100 0.016 0.000 1.135 153 Y CB -0.361 38.109 38.460 0.017 0.000 0.980 153 Y HN 0.270 nan 8.280 nan 0.000 0.499 154 M N -1.222 118.448 119.600 0.117 0.000 2.080 154 M HA -0.269 4.217 4.480 0.010 0.000 0.260 154 M C 2.568 178.882 176.300 0.023 0.000 1.068 154 M CA 1.785 57.124 55.300 0.064 0.000 1.109 154 M CB -0.988 31.749 32.600 0.229 0.000 1.342 154 M HN 0.567 nan 8.290 nan 0.000 0.405 155 c N -0.185 118.443 118.600 0.046 0.000 2.413 155 c HA -0.187 4.389 4.570 0.010 0.000 0.278 155 c C 3.179 177.231 174.090 -0.063 0.000 1.224 155 c CA 1.949 58.269 56.329 -0.015 0.000 1.732 155 c CB -0.923 41.476 42.510 -0.185 0.000 2.050 155 c HN 0.633 nan 8.230 nan 0.000 0.463 156 S N -0.181 115.459 115.700 -0.100 0.000 2.359 156 S HA -0.130 4.346 4.470 0.010 0.000 0.224 156 S C 2.045 176.555 174.600 -0.150 0.000 1.035 156 S CA 1.466 59.599 58.200 -0.111 0.000 1.018 156 S CB -0.348 62.789 63.200 -0.105 0.000 0.876 156 S HN 0.689 nan 8.310 nan 0.000 0.448 157 R N 0.176 120.523 120.500 -0.255 0.000 2.254 157 R HA 0.246 4.592 4.340 0.010 0.000 0.195 157 R C 1.527 177.732 176.300 -0.159 0.000 0.957 157 R CA 0.695 56.637 56.100 -0.264 0.000 1.024 157 R CB -1.182 28.818 30.300 -0.500 0.000 0.952 157 R HN 0.544 nan 8.270 nan 0.000 0.484 158 G N 1.690 110.421 108.800 -0.114 0.000 2.298 158 G HA2 -0.241 3.725 3.960 0.010 0.000 0.287 158 G HA3 -0.241 3.725 3.960 0.010 0.000 0.287 158 G C 0.075 174.942 174.900 -0.055 0.000 1.075 158 G CA 0.534 45.599 45.100 -0.057 0.000 0.960 158 G HN 0.309 nan 8.290 nan 0.000 0.502 159 V N -3.766 116.110 119.914 -0.063 0.000 3.040 159 V HA 0.822 4.948 4.120 0.010 0.000 0.312 159 V C -0.075 176.026 176.094 0.012 0.000 1.115 159 V CA -1.978 60.304 62.300 -0.029 0.000 0.998 159 V CB 2.095 33.901 31.823 -0.029 0.000 1.042 159 V HN 0.156 nan 8.190 nan 0.000 0.433 160 N N 2.162 120.875 118.700 0.022 0.000 2.524 160 N HA 0.558 5.304 4.740 0.010 0.000 0.283 160 N C -0.672 174.892 175.510 0.089 0.000 1.142 160 N CA -0.350 52.722 53.050 0.037 0.000 0.984 160 N CB 1.760 40.245 38.487 -0.003 0.000 1.155 160 N HN 0.844 nan 8.380 nan 0.000 0.467 161 R N 1.202 121.777 120.500 0.126 0.000 2.515 161 R HA 0.311 4.657 4.340 0.010 0.000 0.291 161 R C -1.639 174.750 176.300 0.147 0.000 1.046 161 R CA -0.539 55.645 56.100 0.141 0.000 0.914 161 R CB 0.893 31.315 30.300 0.202 0.000 1.191 161 R HN 0.220 nan 8.270 nan 0.000 0.435 162 V N 6.245 126.219 119.914 0.100 0.000 2.455 162 V HA 0.213 4.339 4.120 0.010 0.000 0.273 162 V C 0.793 176.981 176.094 0.156 0.000 1.045 162 V CA -0.423 61.961 62.300 0.140 0.000 0.976 162 V CB 0.979 32.805 31.823 0.006 0.000 0.993 162 V HN 0.680 nan 8.190 nan 0.000 0.475 163 L N 7.470 128.842 121.223 0.249 0.000 2.476 163 L HA 0.295 4.641 4.340 0.010 0.000 0.264 163 L C -1.814 174.992 176.870 -0.106 0.000 1.224 163 L CA -1.413 53.409 54.840 -0.030 0.000 0.821 163 L CB 0.327 42.244 42.059 -0.236 0.000 1.101 163 L HN 0.459 nan 8.230 nan 0.000 0.488 164 P HA 0.071 nan 4.420 nan 0.000 0.274 164 P C 0.178 177.420 177.300 -0.097 0.000 1.231 164 P CA -0.172 62.899 63.100 -0.048 0.000 0.790 164 P CB 0.422 32.132 31.700 0.017 0.000 0.951 165 F N 0.989 120.971 119.950 0.053 0.000 2.269 165 F HA -0.150 4.382 4.527 0.009 0.000 0.301 165 F C 1.845 177.677 175.800 0.052 0.000 1.082 165 F CA 1.694 59.730 58.000 0.060 0.000 1.360 165 F CB -0.624 38.412 39.000 0.060 0.000 1.041 165 F HN 0.316 nan 8.300 nan 0.000 0.512 166 D N -0.054 120.458 120.400 0.187 0.000 2.328 166 D HA 0.000 4.646 4.640 0.010 0.000 0.226 166 D C 0.196 176.544 176.300 0.080 0.000 1.066 166 D CA 0.372 54.449 54.000 0.127 0.000 0.861 166 D CB -0.674 40.188 40.800 0.104 0.000 0.912 166 D HN 0.198 nan 8.370 nan 0.000 0.521 167 I N 2.103 122.704 120.570 0.051 0.000 2.328 167 I HA 0.277 4.453 4.170 0.010 0.000 0.287 167 I C -2.190 173.948 176.117 0.035 0.000 1.012 167 I CA -2.161 59.153 61.300 0.024 0.000 1.195 167 I CB 1.710 39.698 38.000 -0.021 0.000 1.350 167 I HN -0.209 nan 8.210 nan 0.000 0.464 168 P HA 0.242 nan 4.420 nan 0.000 0.279 168 P C -0.269 177.074 177.300 0.072 0.000 1.276 168 P CA -0.500 62.660 63.100 0.100 0.000 0.801 168 P CB 1.538 33.322 31.700 0.140 0.000 1.127 169 I N 1.360 121.991 120.570 0.102 0.000 2.634 169 I HA 0.149 4.325 4.170 0.010 0.000 0.284 169 I C -2.097 174.052 176.117 0.053 0.000 1.124 169 I CA -2.453 58.875 61.300 0.047 0.000 1.417 169 I CB 1.008 39.023 38.000 0.025 0.000 1.396 169 I HN 0.179 nan 8.210 nan 0.000 0.571 170 P HA 0.089 nan 4.420 nan 0.000 0.280 170 P C -0.625 176.696 177.300 0.036 0.000 1.300 170 P CA -0.122 62.981 63.100 0.005 0.000 0.785 170 P CB 0.727 32.416 31.700 -0.019 0.000 0.874 171 V N 4.432 124.388 119.914 0.069 0.000 2.071 171 V HA 0.044 4.170 4.120 0.010 0.000 0.254 171 V C 1.052 177.221 176.094 0.126 0.000 1.456 171 V CA -0.161 62.223 62.300 0.140 0.000 1.383 171 V CB -0.980 30.984 31.823 0.235 0.000 1.433 171 V HN 0.586 nan 8.190 nan 0.000 0.499 172 D N 1.571 122.055 120.400 0.141 0.000 2.447 172 D HA -0.045 4.601 4.640 0.010 0.000 0.265 172 D C 1.127 177.573 176.300 0.243 0.000 1.250 172 D CA -0.550 53.561 54.000 0.185 0.000 1.046 172 D CB 1.093 42.025 40.800 0.221 0.000 1.095 172 D HN 0.176 nan 8.370 nan 0.000 0.555 173 Y N 0.040 120.400 120.300 0.100 0.000 2.293 173 Y HA -0.077 4.479 4.550 0.009 0.000 0.291 173 Y C 2.718 178.632 175.900 0.024 0.000 1.137 173 Y CA 1.471 59.607 58.100 0.059 0.000 1.202 173 Y CB -0.182 38.302 38.460 0.041 0.000 0.990 173 Y HN 0.405 nan 8.280 nan 0.000 0.537 174 R N -0.729 119.759 120.500 -0.020 0.000 2.062 174 R HA -0.122 4.224 4.340 0.010 0.000 0.231 174 R C 2.143 178.342 176.300 -0.168 0.000 1.136 174 R CA 1.752 57.704 56.100 -0.247 0.000 0.948 174 R CB -0.549 29.416 30.300 -0.558 0.000 0.845 174 R HN 0.246 nan 8.270 nan 0.000 0.430 175 V N 1.227 121.149 119.914 0.012 0.000 2.287 175 V HA -0.275 3.851 4.120 0.010 0.000 0.248 175 V C 2.498 178.652 176.094 0.099 0.000 1.053 175 V CA 2.008 64.331 62.300 0.039 0.000 1.027 175 V CB -0.783 31.096 31.823 0.093 0.000 0.646 175 V HN 0.552 nan 8.190 nan 0.000 0.447 176 A N -0.188 122.703 122.820 0.118 0.000 1.883 176 A HA -0.257 4.069 4.320 0.010 0.000 0.217 176 A C 2.371 180.015 177.584 0.100 0.000 1.186 176 A CA 2.041 54.174 52.037 0.160 0.000 0.624 176 A CB -0.557 18.556 19.000 0.189 0.000 0.822 176 A HN 0.501 nan 8.150 nan 0.000 0.444 177 R N -0.734 119.712 120.500 -0.089 0.000 2.091 177 R HA -0.077 4.269 4.340 0.010 0.000 0.238 177 R C 2.096 178.473 176.300 0.129 0.000 1.136 177 R CA 1.555 57.604 56.100 -0.086 0.000 0.959 177 R CB -0.513 29.574 30.300 -0.355 0.000 0.856 177 R HN 0.528 nan 8.270 nan 0.000 0.437 178 L N -0.265 120.997 121.223 0.065 0.000 2.093 178 L HA -0.142 4.204 4.340 0.010 0.000 0.208 178 L C 2.290 179.415 176.870 0.425 0.000 1.085 178 L CA 1.241 56.168 54.840 0.146 0.000 0.755 178 L CB -0.503 41.447 42.059 -0.181 0.000 0.904 178 L HN 0.236 nan 8.230 nan 0.000 0.435 179 T N -1.420 113.384 114.554 0.417 0.000 2.746 179 T HA -0.252 4.104 4.350 0.010 0.000 0.267 179 T C 1.344 176.220 174.700 0.294 0.000 1.039 179 T CA 1.508 63.891 62.100 0.471 0.000 1.142 179 T CB -0.348 68.814 68.868 0.491 0.000 0.866 179 T HN 0.492 nan 8.240 nan 0.000 0.444 180 W N 0.853 122.208 121.300 0.092 0.000 2.379 180 W HA -0.135 4.528 4.660 0.004 0.000 0.307 180 W C 2.401 178.986 176.519 0.110 0.000 1.200 180 W CA 0.274 57.642 57.345 0.037 0.000 1.297 180 W CB -0.752 28.712 29.460 0.007 0.000 1.140 180 W HN 0.165 nan 8.180 nan 0.000 0.507 181 c N 0.557 119.358 118.600 0.335 0.000 2.413 181 c HA -0.115 4.461 4.570 0.010 0.000 0.277 181 c C 2.864 177.061 174.090 0.178 0.000 1.265 181 c CA 1.634 58.090 56.329 0.210 0.000 1.752 181 c CB -1.764 40.929 42.510 0.306 0.000 1.998 181 c HN 0.452 nan 8.230 nan 0.000 0.489 182 A N -0.695 122.239 122.820 0.190 0.000 2.235 182 A HA 0.388 4.714 4.320 0.010 0.000 0.208 182 A C 1.809 179.251 177.584 -0.237 0.000 1.172 182 A CA 1.302 53.333 52.037 -0.010 0.000 0.786 182 A CB -0.779 18.189 19.000 -0.053 0.000 0.804 182 A HN 1.275 nan 8.150 nan 0.000 0.479 183 G N -1.124 107.575 108.800 -0.167 0.000 2.143 183 G HA2 -0.267 3.699 3.960 0.010 0.000 0.248 183 G HA3 -0.267 3.699 3.960 0.010 0.000 0.248 183 G C 0.672 175.338 174.900 -0.390 0.000 0.991 183 G CA 0.513 45.393 45.100 -0.367 0.000 0.689 183 G HN 0.482 nan 8.290 nan 0.000 0.522 184 L N -0.181 120.875 121.223 -0.278 0.000 2.418 184 L HA 0.345 4.691 4.340 0.010 0.000 0.218 184 L C 1.552 178.278 176.870 -0.239 0.000 1.125 184 L CA 0.963 55.636 54.840 -0.278 0.000 0.835 184 L CB -0.170 41.709 42.059 -0.301 0.000 0.953 184 L HN 0.620 nan 8.230 nan 0.000 0.454 185 I N -5.697 114.726 120.570 -0.245 0.000 2.769 185 I HA 0.399 4.575 4.170 0.010 0.000 0.298 185 I C -0.589 175.347 176.117 -0.301 0.000 1.128 185 I CA -0.679 60.386 61.300 -0.392 0.000 1.031 185 I CB 2.114 39.664 38.000 -0.749 0.000 1.235 185 I HN -0.281 nan 8.210 nan 0.000 0.423 186 D N 2.706 122.954 120.400 -0.253 0.000 2.360 186 D HA 0.188 4.834 4.640 0.010 0.000 0.210 186 D C -0.109 176.271 176.300 0.135 0.000 1.047 186 D CA 0.558 54.550 54.000 -0.014 0.000 0.854 186 D CB 0.227 41.063 40.800 0.061 0.000 0.936 186 D HN 0.493 nan 8.370 nan 0.000 0.514 187 F N -0.833 119.248 119.950 0.220 0.000 2.403 187 F HA 0.684 5.215 4.527 0.007 0.000 0.326 187 F C -2.483 173.466 175.800 0.247 0.000 1.081 187 F CA -3.247 54.871 58.000 0.197 0.000 1.041 187 F CB -0.286 38.788 39.000 0.124 0.000 1.234 187 F HN -0.321 nan 8.300 nan 0.000 0.503 188 P HA 0.168 nan 4.420 nan 0.000 0.272 188 P C -2.158 175.173 177.300 0.051 0.000 1.230 188 P CA -1.081 62.026 63.100 0.011 0.000 0.788 188 P CB 0.256 31.955 31.700 -0.002 0.000 0.949 189 P HA -0.153 nan 4.420 nan 0.000 0.220 189 P C 0.933 178.355 177.300 0.203 0.000 1.148 189 P CA 1.433 64.558 63.100 0.040 0.000 0.803 189 P CB 0.030 31.655 31.700 -0.125 0.000 0.782 190 E N -0.176 120.124 120.200 0.167 0.000 2.106 190 E HA -0.178 4.177 4.350 0.010 0.000 0.192 190 E C 2.055 178.738 176.600 0.138 0.000 0.984 190 E CA 0.997 57.486 56.400 0.149 0.000 0.806 190 E CB -0.689 29.047 29.700 0.061 0.000 0.750 190 E HN 0.428 nan 8.360 nan 0.000 0.458 191 E N 0.357 120.655 120.200 0.163 0.000 2.072 191 E HA -0.150 4.206 4.350 0.010 0.000 0.191 191 E C 1.991 178.711 176.600 0.200 0.000 0.985 191 E CA 0.915 57.406 56.400 0.152 0.000 0.801 191 E CB -0.117 29.688 29.700 0.175 0.000 0.750 191 E HN 0.237 nan 8.360 nan 0.000 0.452 192 A N 1.271 124.326 122.820 0.393 0.000 1.948 192 A HA -0.199 4.127 4.320 0.010 0.000 0.220 192 A C 2.191 179.967 177.584 0.320 0.000 1.177 192 A CA 1.296 53.613 52.037 0.467 0.000 0.636 192 A CB -0.763 18.530 19.000 0.489 0.000 0.815 192 A HN 0.349 nan 8.150 nan 0.000 0.449 193 L N -1.241 120.141 121.223 0.264 0.000 2.079 193 L HA -0.242 4.104 4.340 0.010 0.000 0.210 193 L C 2.921 179.936 176.870 0.242 0.000 1.081 193 L CA 1.736 56.715 54.840 0.232 0.000 0.752 193 L CB -0.469 41.694 42.059 0.173 0.000 0.896 193 L HN 0.413 nan 8.230 nan 0.000 0.433 194 R N -0.118 120.488 120.500 0.176 0.000 2.075 194 R HA -0.018 4.328 4.340 0.010 0.000 0.226 194 R C 1.347 177.704 176.300 0.095 0.000 1.114 194 R CA 0.634 56.818 56.100 0.139 0.000 0.972 194 R CB -0.141 30.192 30.300 0.055 0.000 0.869 194 R HN 0.271 nan 8.270 nan 0.000 0.437 195 R N 1.804 122.323 120.500 0.033 0.000 4.263 195 R HA 0.012 4.358 4.340 0.010 0.000 0.248 195 R C 0.760 177.075 176.300 0.026 0.000 1.796 195 R CA -0.128 55.926 56.100 -0.077 0.000 1.518 195 R CB -0.129 30.026 30.300 -0.242 0.000 1.342 195 R HN 0.433 nan 8.270 nan 0.000 0.706 196 Y N -0.956 119.395 120.300 0.086 0.000 2.274 196 Y HA -0.120 4.436 4.550 0.010 0.000 0.290 196 Y C 1.320 177.296 175.900 0.126 0.000 1.145 196 Y CA 0.907 59.082 58.100 0.125 0.000 1.203 196 Y CB -0.219 38.303 38.460 0.103 0.000 0.984 196 Y HN 0.114 nan 8.280 nan 0.000 0.533 197 E N 0.955 120.960 120.200 -0.326 0.000 2.153 197 E HA -0.161 4.195 4.350 0.010 0.000 0.194 197 E C 2.428 179.042 176.600 0.023 0.000 0.988 197 E CA 0.937 57.256 56.400 -0.135 0.000 0.811 197 E CB -0.219 29.317 29.700 -0.272 0.000 0.746 197 E HN 0.669 nan 8.360 nan 0.000 0.466 198 A N 0.854 123.693 122.820 0.031 0.000 1.898 198 A HA -0.113 4.213 4.320 0.010 0.000 0.216 198 A C 2.469 180.167 177.584 0.190 0.000 1.181 198 A CA 0.959 53.059 52.037 0.105 0.000 0.620 198 A CB -0.454 18.613 19.000 0.111 0.000 0.819 198 A HN 0.102 nan 8.150 nan 0.000 0.442 199 V N -0.038 120.037 119.914 0.268 0.000 2.358 199 V HA -0.297 3.828 4.120 0.010 0.000 0.246 199 V C 2.585 178.879 176.094 0.333 0.000 1.047 199 V CA 2.128 64.618 62.300 0.316 0.000 1.035 199 V CB -0.965 31.098 31.823 0.399 0.000 0.658 199 V HN 0.623 nan 8.190 nan 0.000 0.452 200 Q N -0.105 119.880 119.800 0.309 0.000 2.135 200 Q HA -0.280 4.066 4.340 0.010 0.000 0.204 200 Q C 2.361 178.496 176.000 0.225 0.000 0.981 200 Q CA 1.855 57.837 55.803 0.298 0.000 0.856 200 Q CB -0.250 28.644 28.738 0.261 0.000 0.902 200 Q HN 0.575 nan 8.270 nan 0.000 0.425 201 K N 0.809 121.298 120.400 0.148 0.000 2.057 201 K HA -0.153 4.173 4.320 0.010 0.000 0.207 201 K C 1.918 178.548 176.600 0.050 0.000 1.049 201 K CA 1.017 57.359 56.287 0.091 0.000 0.931 201 K CB -0.035 32.500 32.500 0.058 0.000 0.714 201 K HN 0.143 nan 8.250 nan 0.000 0.440 202 I N -0.495 120.075 120.570 -0.000 0.000 2.142 202 I HA -0.280 3.896 4.170 0.010 0.000 0.240 202 I C 1.835 177.819 176.117 -0.222 0.000 1.078 202 I CA 1.523 62.715 61.300 -0.181 0.000 1.343 202 I CB -0.295 37.502 38.000 -0.338 0.000 1.046 202 I HN 0.324 nan 8.210 nan 0.000 0.405 203 W N 1.013 122.371 121.300 0.098 0.000 2.425 203 W HA -0.143 4.524 4.660 0.010 0.000 0.277 203 W C 2.227 178.814 176.519 0.114 0.000 1.231 203 W CA 0.382 57.792 57.345 0.109 0.000 1.248 203 W CB -0.374 29.160 29.460 0.123 0.000 1.117 203 W HN 0.109 nan 8.180 nan 0.000 0.568 204 D N 0.293 120.852 120.400 0.266 0.000 2.104 204 D HA -0.188 4.458 4.640 0.010 0.000 0.194 204 D C 2.255 178.644 176.300 0.148 0.000 0.994 204 D CA 1.941 56.065 54.000 0.207 0.000 0.830 204 D CB -0.890 40.004 40.800 0.156 0.000 0.959 204 D HN 0.103 nan 8.370 nan 0.000 0.452 205 A N 0.707 123.573 122.820 0.076 0.000 1.883 205 A HA -0.184 4.142 4.320 0.010 0.000 0.217 205 A C 2.588 180.199 177.584 0.045 0.000 1.186 205 A CA 1.676 53.728 52.037 0.026 0.000 0.624 205 A CB -0.902 18.077 19.000 -0.034 0.000 0.822 205 A HN 0.158 nan 8.150 nan 0.000 0.444 206 V N -0.147 119.803 119.914 0.060 0.000 2.287 206 V HA -0.277 3.849 4.120 0.010 0.000 0.248 206 V C 3.067 179.283 176.094 0.203 0.000 1.053 206 V CA 2.061 64.431 62.300 0.117 0.000 1.027 206 V CB -1.366 30.568 31.823 0.186 0.000 0.646 206 V HN 0.651 nan 8.190 nan 0.000 0.447 207 A N -0.092 122.893 122.820 0.276 0.000 1.883 207 A HA -0.254 4.071 4.320 0.010 0.000 0.217 207 A C 2.386 180.158 177.584 0.313 0.000 1.186 207 A CA 2.018 54.275 52.037 0.365 0.000 0.624 207 A CB -0.564 18.704 19.000 0.447 0.000 0.822 207 A HN 0.494 nan 8.150 nan 0.000 0.444 208 R N -0.672 119.913 120.500 0.140 0.000 2.091 208 R HA -0.122 4.224 4.340 0.010 0.000 0.238 208 R C 1.855 178.141 176.300 -0.022 0.000 1.136 208 R CA 1.456 57.526 56.100 -0.050 0.000 0.959 208 R CB -0.251 30.016 30.300 -0.055 0.000 0.856 208 R HN 0.499 nan 8.270 nan 0.000 0.437 209 E N -0.552 119.667 120.200 0.032 0.000 2.299 209 E HA -0.060 4.296 4.350 0.010 0.000 0.193 209 E C 1.798 178.428 176.600 0.050 0.000 0.998 209 E CA 1.418 57.831 56.400 0.022 0.000 0.851 209 E CB 0.214 29.922 29.700 0.013 0.000 0.795 209 E HN 0.473 nan 8.360 nan 0.000 0.492 210 T N -3.780 110.834 114.554 0.101 0.000 3.014 210 T HA 0.278 4.634 4.350 0.010 0.000 0.250 210 T C 1.579 176.369 174.700 0.150 0.000 1.060 210 T CA 0.663 62.834 62.100 0.119 0.000 1.040 210 T CB 0.483 69.440 68.868 0.148 0.000 0.971 210 T HN 0.163 nan 8.240 nan 0.000 0.497 211 G N 1.760 110.687 108.800 0.211 0.000 2.155 211 G HA2 -0.213 3.753 3.960 0.010 0.000 0.257 211 G HA3 -0.213 3.753 3.960 0.010 0.000 0.257 211 G C -0.001 175.131 174.900 0.386 0.000 0.983 211 G CA 0.268 45.565 45.100 0.328 0.000 0.676 211 G HN 0.678 nan 8.290 nan 0.000 0.528 212 I N 1.634 122.396 120.570 0.320 0.000 2.330 212 I HA 0.292 4.468 4.170 0.010 0.000 0.286 212 I C -2.084 174.119 176.117 0.145 0.000 1.025 212 I CA -2.441 58.967 61.300 0.181 0.000 1.197 212 I CB 1.687 39.785 38.000 0.163 0.000 1.358 212 I HN -0.166 nan 8.210 nan 0.000 0.467 213 P HA 0.047 nan 4.420 nan 0.000 0.268 213 P C -1.980 175.302 177.300 -0.032 0.000 1.208 213 P CA -0.854 62.041 63.100 -0.343 0.000 0.777 213 P CB 0.102 31.463 31.700 -0.565 0.000 0.875 214 P HA -0.139 nan 4.420 nan 0.000 0.216 214 P C 1.261 178.536 177.300 -0.041 0.000 1.150 214 P CA 1.512 64.647 63.100 0.059 0.000 0.843 214 P CB -0.212 31.550 31.700 0.104 0.000 0.787 215 L N -2.110 119.027 121.223 -0.143 0.000 2.376 215 L HA -0.121 4.225 4.340 0.010 0.000 0.219 215 L C 2.446 179.158 176.870 -0.263 0.000 1.133 215 L CA 0.960 55.663 54.840 -0.228 0.000 0.816 215 L CB -0.777 41.096 42.059 -0.309 0.000 0.933 215 L HN 0.179 nan 8.230 nan 0.000 0.449 216 H N -0.438 118.603 119.070 -0.048 0.000 2.415 216 H HA 0.026 4.588 4.556 0.010 0.000 0.297 216 H C 2.377 177.702 175.328 -0.006 0.000 1.048 216 H CA 0.818 56.856 56.048 -0.017 0.000 1.365 216 H CB 0.072 29.819 29.762 -0.025 0.000 1.421 216 H HN 0.282 nan 8.280 nan 0.000 0.533 217 L N 0.686 121.962 121.223 0.088 0.000 2.081 217 L HA -0.224 4.122 4.340 0.010 0.000 0.212 217 L C 2.339 179.158 176.870 -0.085 0.000 1.080 217 L CA 1.672 56.524 54.840 0.019 0.000 0.754 217 L CB -0.408 41.669 42.059 0.031 0.000 0.893 217 L HN 0.207 nan 8.230 nan 0.000 0.433 218 D N -0.514 119.828 120.400 -0.096 0.000 2.133 218 D HA -0.197 4.449 4.640 0.010 0.000 0.195 218 D C 1.955 178.258 176.300 0.005 0.000 0.997 218 D CA 1.854 55.797 54.000 -0.095 0.000 0.840 218 D CB 0.144 40.876 40.800 -0.114 0.000 0.947 218 D HN 0.191 nan 8.370 nan 0.000 0.452 219 T N 0.093 114.670 114.554 0.040 0.000 2.746 219 T HA -0.116 4.240 4.350 0.010 0.000 0.267 219 T C 2.048 176.816 174.700 0.112 0.000 1.039 219 T CA 0.931 63.099 62.100 0.113 0.000 1.142 219 T CB -0.310 68.651 68.868 0.155 0.000 0.866 219 T HN 0.182 nan 8.240 nan 0.000 0.444 220 L N 0.037 121.303 121.223 0.072 0.000 2.046 220 L HA -0.087 4.259 4.340 0.010 0.000 0.208 220 L C 2.415 179.278 176.870 -0.011 0.000 1.077 220 L CA 0.947 55.825 54.840 0.064 0.000 0.747 220 L CB -0.618 41.499 42.059 0.097 0.000 0.896 220 L HN 0.213 nan 8.230 nan 0.000 0.432 221 L N -1.664 119.498 121.223 -0.103 0.000 2.056 221 L HA -0.175 4.171 4.340 0.010 0.000 0.207 221 L C 2.226 178.983 176.870 -0.187 0.000 1.078 221 L CA 1.870 56.523 54.840 -0.311 0.000 0.749 221 L CB -0.755 41.086 42.059 -0.363 0.000 0.901 221 L HN 0.218 nan 8.230 nan 0.000 0.433 222 W N -0.379 120.817 121.300 -0.173 0.000 2.381 222 W HA -0.121 4.546 4.660 0.010 0.000 0.301 222 W C 2.414 178.905 176.519 -0.046 0.000 1.205 222 W CA 1.099 58.388 57.345 -0.093 0.000 1.285 222 W CB -0.450 28.978 29.460 -0.054 0.000 1.133 222 W HN 0.031 nan 8.180 nan 0.000 0.521 223 L N -0.587 120.717 121.223 0.135 0.000 2.056 223 L HA -0.167 4.179 4.340 0.010 0.000 0.207 223 L C 2.598 179.480 176.870 0.020 0.000 1.078 223 L CA 1.337 56.232 54.840 0.092 0.000 0.749 223 L CB -1.342 40.776 42.059 0.098 0.000 0.901 223 L HN -0.056 nan 8.230 nan 0.000 0.433 224 A N 0.385 123.180 122.820 -0.041 0.000 1.902 224 A HA -0.129 4.197 4.320 0.010 0.000 0.217 224 A C 2.401 179.903 177.584 -0.138 0.000 1.181 224 A CA 1.709 53.701 52.037 -0.076 0.000 0.623 224 A CB -1.281 17.634 19.000 -0.141 0.000 0.818 224 A HN 0.442 nan 8.150 nan 0.000 0.443 225 G N -0.562 108.091 108.800 -0.245 0.000 2.442 225 G HA2 -0.271 3.695 3.960 0.010 0.000 0.219 225 G HA3 -0.271 3.695 3.960 0.010 0.000 0.219 225 G C 1.674 176.507 174.900 -0.111 0.000 1.141 225 G CA 1.263 46.203 45.100 -0.268 0.000 0.763 225 G HN 0.503 nan 8.290 nan 0.000 0.554 226 R N 1.032 121.527 120.500 -0.009 0.000 2.091 226 R HA 0.042 4.388 4.340 0.010 0.000 0.238 226 R C 2.703 179.086 176.300 0.138 0.000 1.136 226 R CA 1.900 58.089 56.100 0.148 0.000 0.959 226 R CB -0.692 29.668 30.300 0.099 0.000 0.856 226 R HN 0.275 nan 8.270 nan 0.000 0.437 227 A N -0.880 121.969 122.820 0.048 0.000 1.874 227 A HA 0.019 4.345 4.320 0.010 0.000 0.214 227 A C 2.267 179.854 177.584 0.004 0.000 1.189 227 A CA 1.289 53.346 52.037 0.032 0.000 0.615 227 A CB -0.465 18.544 19.000 0.015 0.000 0.830 227 A HN 0.150 nan 8.150 nan 0.000 0.443 228 V N 0.316 120.213 119.914 -0.029 0.000 2.323 228 V HA -0.201 3.925 4.120 0.010 0.000 0.244 228 V C 2.551 178.576 176.094 -0.115 0.000 1.041 228 V CA 1.903 64.179 62.300 -0.039 0.000 1.025 228 V CB -0.792 31.023 31.823 -0.014 0.000 0.656 228 V HN 0.532 nan 8.190 nan 0.000 0.451 229 L N -1.562 119.511 121.223 -0.250 0.000 2.095 229 L HA -0.086 4.260 4.340 0.010 0.000 0.204 229 L C 2.267 178.830 176.870 -0.513 0.000 1.080 229 L CA 1.684 56.224 54.840 -0.501 0.000 0.759 229 L CB -0.448 41.084 42.059 -0.877 0.000 0.914 229 L HN 0.347 nan 8.230 nan 0.000 0.439 230 Y N -0.844 119.434 120.300 -0.038 0.000 2.430 230 Y HA 0.365 4.922 4.550 0.011 0.000 0.248 230 Y C 1.694 177.592 175.900 -0.003 0.000 1.108 230 Y CA 0.086 58.176 58.100 -0.017 0.000 1.264 230 Y CB 0.150 38.599 38.460 -0.017 0.000 1.172 230 Y HN 0.172 nan 8.280 nan 0.000 0.520 231 G N 1.061 109.923 108.800 0.104 0.000 2.176 231 G HA2 -0.272 3.694 3.960 0.010 0.000 0.252 231 G HA3 -0.272 3.694 3.960 0.010 0.000 0.252 231 G C -0.188 174.762 174.900 0.083 0.000 1.024 231 G CA 0.261 45.404 45.100 0.071 0.000 0.755 231 G HN 0.415 nan 8.290 nan 0.000 0.507 232 E N -0.708 119.557 120.200 0.107 0.000 2.299 232 E HA 0.496 4.852 4.350 0.010 0.000 0.265 232 E C 0.481 177.130 176.600 0.082 0.000 0.911 232 E CA -0.979 55.477 56.400 0.093 0.000 0.789 232 E CB 0.851 30.608 29.700 0.094 0.000 1.246 232 E HN 0.336 nan 8.360 nan 0.000 0.427 233 N N 1.495 120.244 118.700 0.082 0.000 2.667 233 N HA -0.221 4.525 4.740 0.010 0.000 0.263 233 N C 0.397 175.951 175.510 0.072 0.000 1.038 233 N CA -0.249 52.855 53.050 0.090 0.000 0.749 233 N CB -0.684 37.858 38.487 0.091 0.000 0.892 233 N HN 0.452 nan 8.380 nan 0.000 0.546 234 L N -0.262 120.989 121.223 0.047 0.000 2.456 234 L HA -0.106 4.240 4.340 0.010 0.000 0.224 234 L C 1.396 178.128 176.870 -0.229 0.000 1.148 234 L CA 0.814 55.606 54.840 -0.081 0.000 0.825 234 L CB -0.180 41.801 42.059 -0.129 0.000 0.937 234 L HN 0.529 nan 8.230 nan 0.000 0.450 235 H N -1.227 117.871 119.070 0.046 0.000 2.528 235 H HA 0.194 4.757 4.556 0.010 0.000 0.282 235 H C 1.842 177.197 175.328 0.044 0.000 1.097 235 H CA 0.513 56.586 56.048 0.042 0.000 1.121 235 H CB 0.566 30.349 29.762 0.035 0.000 1.590 235 H HN 0.249 nan 8.280 nan 0.000 0.553 236 G N 1.476 110.345 108.800 0.115 0.000 2.442 236 G HA2 -0.125 3.841 3.960 0.010 0.000 0.219 236 G HA3 -0.125 3.841 3.960 0.010 0.000 0.219 236 G C 0.908 175.858 174.900 0.085 0.000 1.141 236 G CA 1.348 46.505 45.100 0.094 0.000 0.763 236 G HN 0.257 nan 8.290 nan 0.000 0.554 237 V N -4.325 115.637 119.914 0.081 0.000 3.130 237 V HA 0.700 4.826 4.120 0.010 0.000 0.310 237 V C -2.850 173.293 176.094 0.082 0.000 1.158 237 V CA -2.971 59.379 62.300 0.084 0.000 1.029 237 V CB 1.551 33.431 31.823 0.097 0.000 1.057 237 V HN -0.111 nan 8.190 nan 0.000 0.436 238 P HA 0.136 nan 4.420 nan 0.000 0.266 238 P C 0.723 178.061 177.300 0.063 0.000 1.193 238 P CA -0.032 63.112 63.100 0.074 0.000 0.770 238 P CB 0.392 32.132 31.700 0.067 0.000 0.836 239 K N 3.119 123.548 120.400 0.048 0.000 2.113 239 K HA -0.239 4.087 4.320 0.010 0.000 0.208 239 K C 1.335 177.960 176.600 0.043 0.000 1.047 239 K CA 1.671 57.977 56.287 0.031 0.000 0.928 239 K CB -0.420 32.094 32.500 0.024 0.000 0.716 239 K HN 0.489 nan 8.250 nan 0.000 0.446 240 E N 1.771 121.997 120.200 0.044 0.000 2.208 240 E HA -0.098 4.258 4.350 0.010 0.000 0.193 240 E C 2.051 178.676 176.600 0.041 0.000 0.988 240 E CA 1.014 57.434 56.400 0.034 0.000 0.828 240 E CB -0.408 29.307 29.700 0.026 0.000 0.763 240 E HN 0.268 nan 8.360 nan 0.000 0.478 241 V N 1.889 121.850 119.914 0.078 0.000 2.323 241 V HA -0.209 3.917 4.120 0.010 0.000 0.244 241 V C 2.640 178.863 176.094 0.216 0.000 1.041 241 V CA 1.487 63.868 62.300 0.134 0.000 1.025 241 V CB -0.488 31.439 31.823 0.175 0.000 0.656 241 V HN 0.154 nan 8.190 nan 0.000 0.451 242 I N 0.810 121.495 120.570 0.192 0.000 2.151 242 I HA -0.321 3.855 4.170 0.010 0.000 0.243 242 I C 2.686 178.916 176.117 0.189 0.000 1.080 242 I CA 1.790 63.221 61.300 0.218 0.000 1.339 242 I CB -0.637 37.427 38.000 0.106 0.000 1.039 242 I HN 0.303 nan 8.210 nan 0.000 0.409 243 A N 0.743 123.617 122.820 0.090 0.000 1.978 243 A HA -0.185 4.141 4.320 0.010 0.000 0.220 243 A C 2.297 179.886 177.584 0.009 0.000 1.170 243 A CA 1.437 53.505 52.037 0.051 0.000 0.636 243 A CB -0.897 18.121 19.000 0.029 0.000 0.810 243 A HN 0.431 nan 8.150 nan 0.000 0.448 244 L N -2.073 119.087 121.223 -0.105 0.000 2.081 244 L HA -0.191 4.155 4.340 0.010 0.000 0.212 244 L C 1.575 178.214 176.870 -0.384 0.000 1.080 244 L CA 1.221 55.856 54.840 -0.341 0.000 0.754 244 L CB -0.498 41.168 42.059 -0.656 0.000 0.893 244 L HN 0.452 nan 8.230 nan 0.000 0.433 245 F N -0.861 119.140 119.950 0.084 0.000 2.664 245 F HA 0.099 4.631 4.527 0.009 0.000 0.301 245 F C 1.532 177.382 175.800 0.083 0.000 1.126 245 F CA 0.051 58.105 58.000 0.090 0.000 1.373 245 F CB -0.186 38.856 39.000 0.071 0.000 1.042 245 F HN 0.073 nan 8.300 nan 0.000 0.535 246 Q N -1.502 118.406 119.800 0.180 0.000 2.157 246 Q HA -0.002 4.344 4.340 0.010 0.000 0.229 246 Q C 1.121 177.188 176.000 0.111 0.000 0.827 246 Q CA -0.269 55.609 55.803 0.126 0.000 1.055 246 Q CB 0.041 28.830 28.738 0.086 0.000 1.157 246 Q HN 0.589 nan 8.270 nan 0.000 0.482 247 W N 1.906 123.167 121.300 -0.065 0.000 2.379 247 W HA -0.015 4.650 4.660 0.008 0.000 0.307 247 W C 0.473 176.913 176.519 -0.132 0.000 1.200 247 W CA 0.918 58.200 57.345 -0.106 0.000 1.297 247 W CB 0.471 29.847 29.460 -0.140 0.000 1.140 247 W HN -0.109 nan 8.180 nan 0.000 0.507 248 R N -0.164 120.279 120.500 -0.095 0.000 2.531 248 R HA 0.216 4.562 4.340 0.010 0.000 0.273 248 R C 1.663 177.847 176.300 -0.193 0.000 1.070 248 R CA 0.190 56.088 56.100 -0.337 0.000 1.112 248 R CB 0.293 30.298 30.300 -0.493 0.000 1.049 248 R HN 0.212 nan 8.270 nan 0.000 0.508 249 G N 1.687 110.368 108.800 -0.198 0.000 2.740 249 G HA2 -0.341 3.625 3.960 0.010 0.000 0.224 249 G HA3 -0.341 3.625 3.960 0.010 0.000 0.224 249 G C 1.027 175.924 174.900 -0.005 0.000 1.156 249 G CA 1.296 46.345 45.100 -0.086 0.000 0.766 249 G HN 0.712 nan 8.290 nan 0.000 0.623 250 G N -1.329 107.513 108.800 0.070 0.000 3.371 250 G HA2 0.231 4.197 3.960 0.010 0.000 0.248 250 G HA3 0.231 4.197 3.960 0.010 0.000 0.248 250 G C 0.343 175.285 174.900 0.071 0.000 1.161 250 G CA 0.216 45.361 45.100 0.074 0.000 0.796 250 G HN 0.423 nan 8.290 nan 0.000 0.539 251 c N 2.501 121.145 118.600 0.073 0.000 3.057 251 c HA 0.547 5.123 4.570 0.010 0.000 0.563 251 c C 0.363 174.474 174.090 0.035 0.000 1.129 251 c CA -1.021 55.353 56.329 0.074 0.000 1.284 251 c CB -1.901 40.679 42.510 0.116 0.000 1.532 251 c HN 0.262 nan 8.230 nan 0.000 0.631 252 R N 0.851 121.355 120.500 0.007 0.000 2.739 252 R HA 0.481 4.827 4.340 0.010 0.000 0.271 252 R C -3.119 173.166 176.300 -0.025 0.000 1.010 252 R CA -1.875 54.222 56.100 -0.004 0.000 0.897 252 R CB 0.271 30.571 30.300 0.000 0.000 1.236 252 R HN 0.007 nan 8.270 nan 0.000 0.466 253 P HA 0.189 nan 4.420 nan 0.000 0.272 253 P C -1.862 175.435 177.300 -0.006 0.000 1.230 253 P CA -0.675 62.412 63.100 -0.022 0.000 0.788 253 P CB -0.085 31.617 31.700 0.003 0.000 0.949 254 P HA 0.000 nan 4.420 nan 0.000 0.216 254 P CA 0.000 63.106 63.100 0.011 0.000 0.800 254 P CB 0.000 31.709 31.700 0.015 0.000 0.726