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 2xgt_1_A DATA FIRST_RESID 114 DATA SEQUENCE VKIRDLVKHR NERVCIKGWI HRMRRQGKSL MFFILRDGTG FLQVLLMDKL DATA SEQUENCE CQTYDALTVN TECTVEIYGA IKEVXXXXXX PNGHELIADF WKIIGNAPPG DATA SEQUENCE GIDNVLNXXA SVDKMLDNRH LVIRGENAAA LLRLRAAATR AMREHFYNAG DATA SEQUENCE YVEVAPPTLV QTQVEGGSTL FNLDYFGEQS FLTQSSQLYL ETCIPTLGDV DATA SEQUENCE FCIAQSYRAE KSRTRRHLAE YAHVEAECPF ITLDDLMEKI EELVCDTVDR DATA SEQUENCE LLADEEAKKL LEHINPKFQP PERPFLRMEY KDAIKWLQEH NVENEFGNTF DATA SEQUENCE TYGEDIAEAA ERFMTDTINK PILLNRFPSE IKAFYMQRDA QDNTLTESVD DATA SEQUENCE LLMPGVGEIV GGSMRIWKFD ELSKAFKNVE IDPKPYYWYL DQRLYGTCPH DATA SEQUENCE GGYGLGLERF ICWLTNTNHI RDVCLYPRFV GRCVP 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 114 V HA 0.000 nan 4.120 nan 0.000 0.244 114 V C 0.000 176.031 176.094 -0.104 0.000 1.182 114 V CA 0.000 62.220 62.300 -0.134 0.000 1.235 114 V CB 0.000 31.650 31.823 -0.288 0.000 1.184 115 K N 3.108 123.473 120.400 -0.058 0.000 2.098 115 K HA 0.588 4.908 4.320 -0.001 0.000 0.257 115 K C 1.196 177.765 176.600 -0.053 0.000 0.999 115 K CA -0.570 55.690 56.287 -0.045 0.000 0.924 115 K CB 1.840 34.328 32.500 -0.019 0.000 1.028 115 K HN 0.582 nan 8.250 nan 0.000 0.466 116 I N 1.438 121.974 120.570 -0.055 0.000 2.264 116 I HA -0.331 3.838 4.170 -0.001 0.000 0.248 116 I C 2.452 178.551 176.117 -0.030 0.000 1.111 116 I CA 1.509 62.774 61.300 -0.058 0.000 1.382 116 I CB -0.242 37.723 38.000 -0.058 0.000 1.060 116 I HN 0.592 nan 8.210 nan 0.000 0.418 117 R N 0.515 121.009 120.500 -0.010 0.000 2.189 117 R HA -0.127 4.212 4.340 -0.001 0.000 0.223 117 R C 0.946 177.268 176.300 0.036 0.000 1.092 117 R CA 1.444 57.556 56.100 0.020 0.000 0.989 117 R CB -0.454 29.856 30.300 0.016 0.000 0.876 117 R HN 0.317 nan 8.270 nan 0.000 0.457 118 D N 1.046 121.466 120.400 0.033 0.000 2.349 118 D HA 0.042 4.682 4.640 -0.001 0.000 0.215 118 D C 1.806 178.187 176.300 0.134 0.000 1.016 118 D CA 0.341 54.392 54.000 0.086 0.000 0.870 118 D CB 0.209 41.077 40.800 0.114 0.000 0.917 118 D HN 0.284 nan 8.370 nan 0.000 0.524 119 L N 0.261 121.494 121.223 0.016 0.000 2.201 119 L HA -0.103 4.237 4.340 -0.001 0.000 0.212 119 L C 2.422 179.286 176.870 -0.009 0.000 1.105 119 L CA 0.294 55.087 54.840 -0.079 0.000 0.775 119 L CB -0.293 41.510 42.059 -0.428 0.000 0.913 119 L HN -0.083 nan 8.230 nan 0.000 0.440 120 V N 1.172 121.153 119.914 0.112 0.000 2.380 120 V HA -0.288 3.832 4.120 -0.001 0.000 0.251 120 V C 2.018 178.176 176.094 0.106 0.000 1.063 120 V CA 2.258 64.687 62.300 0.214 0.000 1.055 120 V CB -0.577 31.347 31.823 0.167 0.000 0.657 120 V HN 0.632 nan 8.190 nan 0.000 0.455 121 K N -1.361 119.058 120.400 0.031 0.000 2.596 121 K HA 0.114 4.434 4.320 -0.001 0.000 0.211 121 K C 0.550 176.987 176.600 -0.271 0.000 1.046 121 K CA 0.554 56.778 56.287 -0.105 0.000 1.202 121 K CB -0.160 32.243 32.500 -0.161 0.000 0.925 121 K HN 0.567 nan 8.250 nan 0.000 0.486 122 H N -0.604 118.475 119.070 0.015 0.000 3.394 122 H HA 0.252 4.808 4.556 -0.001 0.000 0.256 122 H C -0.603 174.732 175.328 0.012 0.000 1.180 122 H CA -0.723 55.325 56.048 0.001 0.000 1.064 122 H CB 0.725 30.471 29.762 -0.027 0.000 1.854 122 H HN 0.036 nan 8.280 nan 0.000 0.731 123 R N 1.376 121.956 120.500 0.132 0.000 2.698 123 R HA -0.009 4.331 4.340 -0.001 0.000 0.266 123 R C 0.147 176.502 176.300 0.092 0.000 1.026 123 R CA 0.314 56.487 56.100 0.122 0.000 1.102 123 R CB 0.056 30.441 30.300 0.141 0.000 0.978 123 R HN 0.318 nan 8.270 nan 0.000 0.436 124 N N 0.696 119.444 118.700 0.081 0.000 2.735 124 N HA -0.214 4.526 4.740 -0.001 0.000 0.248 124 N C -1.134 174.414 175.510 0.063 0.000 1.083 124 N CA 1.754 54.842 53.050 0.064 0.000 0.703 124 N CB -0.973 37.546 38.487 0.053 0.000 1.005 124 N HN 0.761 nan 8.380 nan 0.000 0.550 125 E N -1.778 118.465 120.200 0.072 0.000 2.460 125 E HA 0.461 4.811 4.350 -0.001 0.000 0.277 125 E C -0.872 175.763 176.600 0.059 0.000 1.010 125 E CA -1.120 55.323 56.400 0.071 0.000 0.838 125 E CB 1.651 31.408 29.700 0.095 0.000 1.448 125 E HN 0.157 nan 8.360 nan 0.000 0.462 126 R N 1.193 121.728 120.500 0.058 0.000 2.229 126 R HA 0.428 4.768 4.340 -0.001 0.000 0.328 126 R C -0.571 175.746 176.300 0.029 0.000 1.009 126 R CA -0.464 55.671 56.100 0.058 0.000 0.864 126 R CB 1.059 31.408 30.300 0.082 0.000 1.085 126 R HN 0.456 nan 8.270 nan 0.000 0.453 127 V N 1.248 121.157 119.914 -0.010 0.000 2.960 127 V HA 0.589 4.709 4.120 -0.001 0.000 0.315 127 V C -0.752 175.252 176.094 -0.151 0.000 1.087 127 V CA -1.282 60.954 62.300 -0.107 0.000 0.982 127 V CB 1.624 33.333 31.823 -0.191 0.000 1.039 127 V HN 0.895 nan 8.190 nan 0.000 0.437 128 C N 4.658 123.792 119.300 -0.276 0.000 2.303 128 C HA 0.803 5.262 4.460 -0.001 0.000 0.326 128 C C -0.323 174.477 174.990 -0.316 0.000 1.285 128 C CA -0.350 58.353 59.018 -0.524 0.000 1.675 128 C CB -1.235 26.083 27.740 -0.702 0.000 2.289 128 C HN 0.825 nan 8.230 nan 0.000 0.512 129 I N 5.675 126.090 120.570 -0.258 0.000 2.545 129 I HA 0.471 4.641 4.170 -0.001 0.000 0.292 129 I C -0.478 175.558 176.117 -0.135 0.000 1.040 129 I CA -0.579 60.624 61.300 -0.162 0.000 1.068 129 I CB 1.854 39.787 38.000 -0.112 0.000 1.251 129 I HN 0.579 nan 8.210 nan 0.000 0.424 130 K N 3.576 123.902 120.400 -0.123 0.000 2.259 130 K HA 0.875 5.195 4.320 -0.001 0.000 0.252 130 K C -0.196 176.314 176.600 -0.150 0.000 0.936 130 K CA -0.628 55.575 56.287 -0.139 0.000 0.810 130 K CB 2.725 35.136 32.500 -0.150 0.000 1.143 130 K HN 0.887 nan 8.250 nan 0.000 0.427 131 G N 0.935 109.598 108.800 -0.229 0.000 2.341 131 G HA2 0.234 4.193 3.960 -0.001 0.000 0.299 131 G HA3 0.234 4.193 3.960 -0.001 0.000 0.299 131 G C -1.873 172.840 174.900 -0.311 0.000 1.274 131 G CA -0.872 44.111 45.100 -0.194 0.000 0.853 131 G HN 0.403 nan 8.290 nan 0.000 0.493 132 W N 0.350 121.608 121.300 -0.071 0.000 2.496 132 W HA 0.473 5.133 4.660 -0.000 0.000 0.327 132 W C -0.237 176.233 176.519 -0.082 0.000 1.086 132 W CA -0.725 56.582 57.345 -0.063 0.000 1.222 132 W CB 1.623 31.069 29.460 -0.025 0.000 1.304 132 W HN 0.140 nan 8.180 nan 0.000 0.547 133 I N 3.151 123.742 120.570 0.036 0.000 2.389 133 I HA -0.085 4.085 4.170 -0.001 0.000 0.295 133 I C 1.176 177.340 176.117 0.077 0.000 1.117 133 I CA 0.304 61.546 61.300 -0.097 0.000 1.317 133 I CB -0.293 37.503 38.000 -0.340 0.000 1.431 133 I HN 0.578 nan 8.210 nan 0.000 0.521 134 H N 7.484 126.600 119.070 0.078 0.000 2.333 134 H HA 0.170 4.726 4.556 -0.001 0.000 0.302 134 H C 0.592 175.978 175.328 0.096 0.000 1.075 134 H CA 1.590 57.720 56.048 0.136 0.000 1.348 134 H CB 0.529 30.457 29.762 0.276 0.000 1.393 134 H HN 0.504 nan 8.280 nan 0.000 0.509 135 R N -0.551 120.018 120.500 0.115 0.000 2.774 135 R HA 0.470 4.810 4.340 -0.001 0.000 0.272 135 R C -1.342 175.032 176.300 0.124 0.000 1.000 135 R CA -0.776 55.360 56.100 0.060 0.000 0.906 135 R CB 2.547 32.905 30.300 0.096 0.000 1.227 135 R HN 0.319 nan 8.270 nan 0.000 0.468 136 M N -0.282 119.391 119.600 0.122 0.000 2.643 136 M HA 0.572 5.051 4.480 -0.001 0.000 0.276 136 M C -1.611 174.788 176.300 0.166 0.000 1.200 136 M CA -0.976 54.454 55.300 0.216 0.000 0.863 136 M CB 2.920 35.674 32.600 0.258 0.000 1.711 136 M HN 0.505 nan 8.290 nan 0.000 0.492 137 R N 1.127 121.752 120.500 0.207 0.000 2.548 137 R HA 0.620 4.960 4.340 -0.001 0.000 0.280 137 R C -1.625 174.787 176.300 0.186 0.000 1.061 137 R CA -0.620 55.584 56.100 0.174 0.000 0.915 137 R CB 2.376 32.776 30.300 0.166 0.000 1.210 137 R HN 0.964 nan 8.270 nan 0.000 0.442 138 R N 2.253 122.824 120.500 0.119 0.000 2.486 138 R HA 0.182 4.522 4.340 -0.001 0.000 0.286 138 R C -0.625 175.736 176.300 0.102 0.000 0.999 138 R CA -0.551 55.594 56.100 0.074 0.000 0.993 138 R CB 1.733 32.059 30.300 0.044 0.000 1.084 138 R HN 0.517 nan 8.270 nan 0.000 0.487 139 Q N 1.782 121.632 119.800 0.084 0.000 2.607 139 Q HA 0.289 4.629 4.340 -0.001 0.000 0.247 139 Q C -0.183 175.843 176.000 0.042 0.000 1.033 139 Q CA 0.024 55.889 55.803 0.102 0.000 0.769 139 Q CB 1.123 29.991 28.738 0.216 0.000 1.169 139 Q HN 0.910 nan 8.270 nan 0.000 0.508 140 G N 2.627 111.447 108.800 0.033 0.000 2.562 140 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.250 140 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.250 140 G C 0.042 174.946 174.900 0.007 0.000 1.269 140 G CA 0.145 45.256 45.100 0.019 0.000 0.919 140 G HN 0.606 nan 8.290 nan 0.000 0.574 141 K N -0.198 120.204 120.400 0.003 0.000 2.367 141 K HA 0.390 4.710 4.320 -0.001 0.000 0.194 141 K C 1.695 178.287 176.600 -0.013 0.000 1.027 141 K CA 0.904 57.191 56.287 0.001 0.000 1.075 141 K CB 0.448 32.953 32.500 0.008 0.000 0.845 141 K HN 0.237 nan 8.250 nan 0.000 0.529 142 S N 0.348 116.031 115.700 -0.028 0.000 2.819 142 S HA 0.253 4.723 4.470 -0.001 0.000 0.249 142 S C -0.847 173.694 174.600 -0.099 0.000 1.030 142 S CA -0.340 57.833 58.200 -0.045 0.000 1.052 142 S CB 0.449 63.633 63.200 -0.027 0.000 1.017 142 S HN -0.028 nan 8.310 nan 0.000 0.576 143 L N 1.732 122.874 121.223 -0.134 0.000 2.455 143 L HA 0.705 5.044 4.340 -0.001 0.000 0.264 143 L C -0.975 175.681 176.870 -0.358 0.000 0.968 143 L CA -0.359 54.313 54.840 -0.278 0.000 0.827 143 L CB 1.976 43.910 42.059 -0.207 0.000 1.317 143 L HN 0.282 nan 8.230 nan 0.000 0.407 144 M N 3.253 122.464 119.600 -0.648 0.000 2.413 144 M HA 0.654 5.134 4.480 -0.001 0.000 0.287 144 M C -2.074 173.685 176.300 -0.900 0.000 1.186 144 M CA -0.222 54.737 55.300 -0.568 0.000 0.927 144 M CB 2.015 34.367 32.600 -0.414 0.000 1.715 144 M HN 0.363 nan 8.290 nan 0.000 0.478 145 F N 3.661 123.460 119.950 -0.252 0.000 2.529 145 F HA 0.628 5.155 4.527 -0.001 0.000 0.320 145 F C -1.132 174.632 175.800 -0.061 0.000 1.118 145 F CA -0.389 57.486 58.000 -0.208 0.000 0.915 145 F CB 1.637 40.593 39.000 -0.074 0.000 1.161 145 F HN 0.385 nan 8.300 nan 0.000 0.445 146 F N 3.227 123.212 119.950 0.057 0.000 2.523 146 F HA 0.592 5.119 4.527 -0.001 0.000 0.329 146 F C -0.162 175.689 175.800 0.086 0.000 1.061 146 F CA -1.295 56.719 58.000 0.024 0.000 0.967 146 F CB 1.810 40.768 39.000 -0.070 0.000 1.218 146 F HN 0.073 nan 8.300 nan 0.000 0.480 147 I N 3.558 124.318 120.570 0.317 0.000 2.354 147 I HA 0.238 4.408 4.170 -0.001 0.000 0.286 147 I C -0.546 175.726 176.117 0.258 0.000 1.007 147 I CA -0.535 60.931 61.300 0.277 0.000 1.167 147 I CB 1.298 39.474 38.000 0.292 0.000 1.320 147 I HN 0.338 nan 8.210 nan 0.000 0.458 148 L N 7.956 129.298 121.223 0.198 0.000 2.334 148 L HA 0.479 4.818 4.340 -0.001 0.000 0.277 148 L C 0.059 176.951 176.870 0.037 0.000 1.075 148 L CA -0.034 54.870 54.840 0.106 0.000 0.804 148 L CB 0.797 42.898 42.059 0.069 0.000 1.174 148 L HN 0.591 nan 8.230 nan 0.000 0.438 149 R N 2.831 123.327 120.500 -0.007 0.000 2.513 149 R HA 0.356 4.695 4.340 -0.001 0.000 0.301 149 R C -0.967 175.319 176.300 -0.024 0.000 0.968 149 R CA -0.406 55.544 56.100 -0.250 0.000 0.872 149 R CB 1.017 31.179 30.300 -0.231 0.000 1.177 149 R HN 0.799 nan 8.270 nan 0.000 0.444 150 D N 2.969 123.308 120.400 -0.102 0.000 2.513 150 D HA 0.168 4.808 4.640 -0.001 0.000 0.222 150 D C 0.929 177.241 176.300 0.021 0.000 1.210 150 D CA 0.372 54.422 54.000 0.083 0.000 0.825 150 D CB 0.954 41.776 40.800 0.035 0.000 1.037 150 D HN 0.822 nan 8.370 nan 0.000 0.506 151 G N 0.505 109.219 108.800 -0.143 0.000 2.217 151 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.246 151 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.246 151 G C 1.110 175.937 174.900 -0.122 0.000 0.990 151 G CA 0.868 45.883 45.100 -0.142 0.000 0.627 151 G HN 0.722 nan 8.290 nan 0.000 0.522 152 T N -2.347 112.132 114.554 -0.125 0.000 3.010 152 T HA 0.605 4.954 4.350 -0.001 0.000 0.257 152 T C 1.224 175.866 174.700 -0.097 0.000 1.020 152 T CA 1.315 63.365 62.100 -0.083 0.000 0.938 152 T CB 1.333 70.175 68.868 -0.043 0.000 1.049 152 T HN 2.116 nan 8.240 nan 0.000 0.522 153 G N 0.351 109.018 108.800 -0.221 0.000 2.323 153 G HA2 0.452 4.411 3.960 -0.001 0.000 0.291 153 G HA3 0.452 4.411 3.960 -0.001 0.000 0.291 153 G C -2.271 172.350 174.900 -0.465 0.000 1.278 153 G CA -1.038 43.960 45.100 -0.169 0.000 0.860 153 G HN 0.154 nan 8.290 nan 0.000 0.504 154 F N -0.369 119.564 119.950 -0.027 0.000 2.547 154 F HA 0.779 5.305 4.527 -0.001 0.000 0.316 154 F C -0.308 175.505 175.800 0.021 0.000 1.121 154 F CA -0.770 57.215 58.000 -0.024 0.000 0.911 154 F CB 2.428 41.385 39.000 -0.072 0.000 1.179 154 F HN 0.462 nan 8.300 nan 0.000 0.443 155 L N 3.127 124.455 121.223 0.175 0.000 2.409 155 L HA 0.479 4.819 4.340 -0.001 0.000 0.272 155 L C -0.732 176.230 176.870 0.153 0.000 0.980 155 L CA -0.380 54.543 54.840 0.138 0.000 0.826 155 L CB 1.937 44.038 42.059 0.070 0.000 1.268 155 L HN 0.690 nan 8.230 nan 0.000 0.407 156 Q N 3.279 123.166 119.800 0.144 0.000 2.304 156 Q HA 0.568 4.907 4.340 -0.001 0.000 0.260 156 Q C -1.567 174.505 176.000 0.119 0.000 0.965 156 Q CA -0.415 55.474 55.803 0.143 0.000 0.898 156 Q CB 1.110 29.921 28.738 0.122 0.000 1.196 156 Q HN 0.643 nan 8.270 nan 0.000 0.402 157 V N 5.459 125.441 119.914 0.113 0.000 2.540 157 V HA 0.377 4.497 4.120 -0.001 0.000 0.302 157 V C -0.788 175.242 176.094 -0.107 0.000 1.035 157 V CA -0.915 61.389 62.300 0.006 0.000 0.873 157 V CB 1.503 33.334 31.823 0.014 0.000 0.992 157 V HN 0.716 nan 8.190 nan 0.000 0.428 158 L N 6.600 127.740 121.223 -0.138 0.000 2.287 158 L HA 0.759 5.098 4.340 -0.001 0.000 0.287 158 L C -1.050 175.599 176.870 -0.367 0.000 1.022 158 L CA 0.122 54.814 54.840 -0.246 0.000 0.814 158 L CB 1.177 43.186 42.059 -0.084 0.000 1.217 158 L HN 0.548 nan 8.230 nan 0.000 0.420 159 L N 6.425 127.313 121.223 -0.558 0.000 2.365 159 L HA 0.762 5.102 4.340 -0.001 0.000 0.273 159 L C -0.240 176.401 176.870 -0.382 0.000 1.000 159 L CA -0.368 54.186 54.840 -0.476 0.000 0.819 159 L CB 1.887 43.525 42.059 -0.702 0.000 1.284 159 L HN 0.764 nan 8.230 nan 0.000 0.418 160 M N -0.550 118.923 119.600 -0.212 0.000 2.569 160 M HA 0.649 5.129 4.480 -0.001 0.000 0.279 160 M C -1.135 175.127 176.300 -0.064 0.000 1.253 160 M CA -0.600 54.609 55.300 -0.151 0.000 0.867 160 M CB 2.408 34.930 32.600 -0.130 0.000 1.727 160 M HN 0.559 nan 8.290 nan 0.000 0.467 161 D N 1.260 121.629 120.400 -0.050 0.000 3.996 161 D HA -0.233 4.406 4.640 -0.001 0.000 0.140 161 D C 0.666 176.971 176.300 0.009 0.000 0.829 161 D CA 2.267 56.258 54.000 -0.015 0.000 1.111 161 D CB -0.671 40.125 40.800 -0.007 0.000 0.516 161 D HN 0.894 nan 8.370 nan 0.000 0.517 162 K N 0.544 120.959 120.400 0.025 0.000 2.209 162 K HA -0.008 4.311 4.320 -0.001 0.000 0.204 162 K C 2.219 178.861 176.600 0.070 0.000 1.048 162 K CA 0.809 57.120 56.287 0.041 0.000 0.940 162 K CB -0.171 32.355 32.500 0.043 0.000 0.729 162 K HN 0.357 nan 8.250 nan 0.000 0.451 163 L N 0.020 121.302 121.223 0.098 0.000 2.376 163 L HA -0.115 4.224 4.340 -0.001 0.000 0.219 163 L C 1.715 178.753 176.870 0.280 0.000 1.133 163 L CA 0.435 55.412 54.840 0.228 0.000 0.816 163 L CB -0.246 41.962 42.059 0.247 0.000 0.933 163 L HN 0.237 nan 8.230 nan 0.000 0.449 164 C N -0.670 118.693 119.300 0.105 0.000 2.754 164 C HA 0.091 4.551 4.460 -0.001 0.000 0.276 164 C C 1.890 176.925 174.990 0.075 0.000 1.264 164 C CA -0.144 58.917 59.018 0.072 0.000 1.700 164 C CB -0.776 26.947 27.740 -0.029 0.000 1.885 164 C HN 0.512 nan 8.230 nan 0.000 0.607 165 Q N 0.423 120.267 119.800 0.074 0.000 2.149 165 Q HA 0.071 4.411 4.340 -0.001 0.000 0.221 165 Q C 0.852 176.882 176.000 0.049 0.000 0.807 165 Q CA -0.030 55.804 55.803 0.051 0.000 1.000 165 Q CB 0.722 29.481 28.738 0.036 0.000 1.157 165 Q HN 0.724 nan 8.270 nan 0.000 0.487 166 T N -2.984 111.597 114.554 0.046 0.000 2.816 166 T HA 0.063 4.413 4.350 -0.001 0.000 0.282 166 T C 0.705 175.430 174.700 0.041 0.000 0.993 166 T CA -0.576 61.532 62.100 0.013 0.000 0.994 166 T CB 0.715 69.520 68.868 -0.105 0.000 1.025 166 T HN 0.162 nan 8.240 nan 0.000 0.529 167 Y N 1.004 121.265 120.300 -0.064 0.000 2.165 167 Y HA -0.141 4.409 4.550 -0.001 0.000 0.286 167 Y C 1.992 177.863 175.900 -0.048 0.000 1.155 167 Y CA 2.202 60.274 58.100 -0.047 0.000 1.164 167 Y CB -0.689 37.738 38.460 -0.055 0.000 0.978 167 Y HN 0.712 nan 8.280 nan 0.000 0.513 168 D N 0.114 120.393 120.400 -0.202 0.000 2.104 168 D HA -0.217 4.422 4.640 -0.001 0.000 0.194 168 D C 2.339 178.633 176.300 -0.011 0.000 0.994 168 D CA 1.627 55.457 54.000 -0.284 0.000 0.830 168 D CB -0.755 39.668 40.800 -0.629 0.000 0.959 168 D HN 0.475 nan 8.370 nan 0.000 0.452 169 A N 0.765 123.663 122.820 0.130 0.000 1.892 169 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 169 A C 2.167 179.828 177.584 0.127 0.000 1.188 169 A CA 1.435 53.677 52.037 0.342 0.000 0.631 169 A CB -0.847 18.326 19.000 0.289 0.000 0.822 169 A HN 0.290 nan 8.150 nan 0.000 0.447 170 L N 0.317 121.535 121.223 -0.007 0.000 2.131 170 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 170 L C 2.313 179.124 176.870 -0.099 0.000 1.092 170 L CA 2.940 57.748 54.840 -0.053 0.000 0.759 170 L CB -0.602 41.409 42.059 -0.081 0.000 0.903 170 L HN 0.549 nan 8.230 nan 0.000 0.435 171 T N -4.506 109.930 114.554 -0.197 0.000 3.001 171 T HA 0.164 4.513 4.350 -0.001 0.000 0.251 171 T C 0.756 175.420 174.700 -0.061 0.000 1.040 171 T CA 0.285 62.269 62.100 -0.194 0.000 0.985 171 T CB -0.658 67.952 68.868 -0.430 0.000 1.011 171 T HN 0.053 nan 8.240 nan 0.000 0.509 172 V N 2.983 122.920 119.914 0.038 0.000 2.694 172 V HA 0.260 4.379 4.120 -0.001 0.000 0.306 172 V C -0.655 175.462 176.094 0.037 0.000 1.054 172 V CA 0.119 62.473 62.300 0.091 0.000 1.161 172 V CB 0.161 32.139 31.823 0.259 0.000 0.916 172 V HN 0.505 nan 8.190 nan 0.000 0.490 173 N N 2.389 121.088 118.700 -0.001 0.000 2.405 173 N HA 0.443 5.183 4.740 -0.001 0.000 0.285 173 N C -0.668 174.821 175.510 -0.034 0.000 1.262 173 N CA -0.116 52.930 53.050 -0.007 0.000 0.773 173 N CB 1.958 40.446 38.487 0.001 0.000 1.490 173 N HN 0.831 nan 8.380 nan 0.000 0.486 174 T N -0.520 114.019 114.554 -0.024 0.000 2.937 174 T HA 0.085 4.434 4.350 -0.001 0.000 0.316 174 T C 0.354 175.057 174.700 0.005 0.000 1.079 174 T CA 0.173 62.255 62.100 -0.030 0.000 1.131 174 T CB 0.488 69.333 68.868 -0.039 0.000 1.000 174 T HN 0.544 nan 8.240 nan 0.000 0.549 175 E N -1.841 118.388 120.200 0.048 0.000 4.028 175 E HA -0.180 4.170 4.350 -0.001 0.000 0.343 175 E C 0.359 177.055 176.600 0.161 0.000 0.700 175 E CA 0.548 57.041 56.400 0.155 0.000 1.288 175 E CB -2.587 27.184 29.700 0.117 0.000 1.677 175 E HN 0.837 nan 8.360 nan 0.000 0.424 176 C N 2.004 121.322 119.300 0.031 0.000 2.689 176 C HA 0.321 4.781 4.460 -0.001 0.000 0.409 176 C C 1.484 176.393 174.990 -0.134 0.000 1.293 176 C CA 0.451 59.451 59.018 -0.030 0.000 2.136 176 C CB 0.116 27.822 27.740 -0.055 0.000 2.719 176 C HN 0.408 nan 8.230 nan 0.000 0.644 177 T N 0.693 115.102 114.554 -0.241 0.000 2.907 177 T HA 0.654 5.004 4.350 -0.001 0.000 0.284 177 T C -0.440 174.121 174.700 -0.231 0.000 1.004 177 T CA -0.567 61.264 62.100 -0.448 0.000 1.063 177 T CB 1.074 69.556 68.868 -0.642 0.000 0.992 177 T HN 0.935 nan 8.240 nan 0.000 0.483 178 V N -1.027 118.758 119.914 -0.215 0.000 3.114 178 V HA 0.738 4.857 4.120 -0.001 0.000 0.308 178 V C -0.983 175.088 176.094 -0.037 0.000 1.168 178 V CA -1.196 61.085 62.300 -0.032 0.000 1.015 178 V CB 1.979 33.855 31.823 0.089 0.000 1.050 178 V HN 1.068 nan 8.190 nan 0.000 0.433 179 E N 1.963 122.199 120.200 0.059 0.000 2.155 179 E HA 0.696 5.046 4.350 -0.001 0.000 0.264 179 E C -1.486 175.210 176.600 0.160 0.000 0.886 179 E CA -0.701 55.731 56.400 0.054 0.000 0.752 179 E CB 1.641 31.401 29.700 0.100 0.000 1.133 179 E HN 0.772 nan 8.360 nan 0.000 0.414 180 I N 4.382 124.995 120.570 0.073 0.000 2.465 180 I HA 0.306 4.476 4.170 -0.001 0.000 0.291 180 I C -1.121 175.011 176.117 0.026 0.000 1.014 180 I CA -0.940 60.456 61.300 0.159 0.000 1.093 180 I CB 1.217 39.285 38.000 0.113 0.000 1.267 180 I HN 0.516 nan 8.210 nan 0.000 0.431 181 Y N 3.703 124.134 120.300 0.218 0.000 2.360 181 Y HA 0.798 5.348 4.550 -0.001 0.000 0.337 181 Y C 0.711 176.691 175.900 0.133 0.000 1.039 181 Y CA -0.234 57.974 58.100 0.179 0.000 1.109 181 Y CB 2.100 40.713 38.460 0.254 0.000 1.201 181 Y HN 0.721 nan 8.280 nan 0.000 0.458 182 G N 0.396 109.314 108.800 0.196 0.000 2.348 182 G HA2 0.585 4.544 3.960 -0.001 0.000 0.296 182 G HA3 0.585 4.544 3.960 -0.001 0.000 0.296 182 G C -2.060 172.887 174.900 0.078 0.000 1.258 182 G CA -0.342 44.836 45.100 0.129 0.000 0.868 182 G HN 0.726 nan 8.290 nan 0.000 0.488 183 A N -0.297 122.558 122.820 0.058 0.000 2.342 183 A HA 0.732 5.052 4.320 -0.001 0.000 0.323 183 A C -0.464 177.144 177.584 0.040 0.000 1.125 183 A CA -0.584 51.482 52.037 0.048 0.000 0.785 183 A CB 0.956 19.986 19.000 0.051 0.000 1.221 183 A HN 0.614 nan 8.150 nan 0.000 0.463 184 I N 2.200 122.792 120.570 0.038 0.000 2.395 184 I HA 0.281 4.450 4.170 -0.001 0.000 0.289 184 I C 0.458 176.623 176.117 0.080 0.000 1.023 184 I CA 0.198 61.526 61.300 0.047 0.000 1.350 184 I CB 1.089 39.098 38.000 0.016 0.000 1.409 184 I HN 0.800 nan 8.210 nan 0.000 0.507 185 K N 6.480 126.939 120.400 0.098 0.000 2.378 185 K HA 0.419 4.739 4.320 -0.001 0.000 0.252 185 K C -0.532 176.137 176.600 0.116 0.000 0.931 185 K CA -0.617 55.725 56.287 0.091 0.000 0.794 185 K CB 2.005 34.544 32.500 0.065 0.000 1.181 185 K HN 0.504 nan 8.250 nan 0.000 0.425 186 E N 1.870 122.123 120.200 0.089 0.000 2.383 186 E HA 0.222 4.572 4.350 -0.001 0.000 0.264 186 E C -0.668 175.949 176.600 0.028 0.000 1.050 186 E CA -0.428 56.002 56.400 0.050 0.000 0.896 186 E CB 1.631 31.346 29.700 0.024 0.000 0.982 186 E HN 0.340 nan 8.360 nan 0.000 0.424 195 N N 1.451 120.160 118.700 0.015 0.000 2.828 195 N HA -0.181 4.558 4.740 -0.001 0.000 0.248 195 N C 0.874 176.223 175.510 -0.269 0.000 1.044 195 N CA 1.997 55.028 53.050 -0.032 0.000 0.851 195 N CB -1.430 37.156 38.487 0.165 0.000 1.136 195 N HN 1.222 nan 8.380 nan 0.000 0.572 196 G N -0.269 108.426 108.800 -0.175 0.000 2.249 196 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.273 196 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.273 196 G C -0.255 174.495 174.900 -0.250 0.000 1.036 196 G CA 1.069 46.045 45.100 -0.207 0.000 0.824 196 G HN 0.832 nan 8.290 nan 0.000 0.504 197 H N -0.855 118.233 119.070 0.029 0.000 2.690 197 H HA 0.728 5.284 4.556 -0.001 0.000 0.368 197 H C -0.386 174.965 175.328 0.039 0.000 1.150 197 H CA -0.687 55.382 56.048 0.035 0.000 1.174 197 H CB 2.015 31.801 29.762 0.040 0.000 1.684 197 H HN 0.249 nan 8.280 nan 0.000 0.538 198 E N 2.182 122.495 120.200 0.188 0.000 2.321 198 E HA 0.222 4.571 4.350 -0.001 0.000 0.278 198 E C -1.695 174.954 176.600 0.082 0.000 0.902 198 E CA -1.042 55.429 56.400 0.119 0.000 0.758 198 E CB 2.254 32.011 29.700 0.095 0.000 1.213 198 E HN 0.305 nan 8.360 nan 0.000 0.426 199 L N 5.962 127.218 121.223 0.054 0.000 2.257 199 L HA 0.447 4.786 4.340 -0.001 0.000 0.290 199 L C -1.007 175.868 176.870 0.007 0.000 1.044 199 L CA -0.165 54.690 54.840 0.024 0.000 0.810 199 L CB 0.755 42.820 42.059 0.009 0.000 1.193 199 L HN 0.522 nan 8.230 nan 0.000 0.425 200 I N 6.123 126.700 120.570 0.013 0.000 2.301 200 I HA 0.327 4.496 4.170 -0.001 0.000 0.292 200 I C 0.631 176.751 176.117 0.005 0.000 1.046 200 I CA -0.460 60.836 61.300 -0.006 0.000 1.282 200 I CB 1.025 39.031 38.000 0.010 0.000 1.409 200 I HN 0.790 nan 8.210 nan 0.000 0.484 201 A N 4.826 127.629 122.820 -0.028 0.000 2.425 201 A HA 0.221 4.541 4.320 -0.001 0.000 0.249 201 A C 0.523 178.157 177.584 0.084 0.000 1.084 201 A CA -0.319 51.736 52.037 0.030 0.000 0.781 201 A CB 0.207 19.179 19.000 -0.048 0.000 1.019 201 A HN 0.836 nan 8.150 nan 0.000 0.490 202 D N -0.658 119.845 120.400 0.171 0.000 2.479 202 D HA 0.299 4.939 4.640 -0.001 0.000 0.216 202 D C -0.263 176.228 176.300 0.319 0.000 1.110 202 D CA 0.025 54.139 54.000 0.191 0.000 0.841 202 D CB 0.233 41.122 40.800 0.149 0.000 1.040 202 D HN 0.339 nan 8.370 nan 0.000 0.505 203 F N 1.102 121.182 119.950 0.216 0.000 2.672 203 F HA 0.509 5.035 4.527 -0.001 0.000 0.311 203 F C -2.182 173.878 175.800 0.433 0.000 1.113 203 F CA -0.945 57.196 58.000 0.233 0.000 0.996 203 F CB 1.311 40.350 39.000 0.066 0.000 1.286 203 F HN 0.054 nan 8.300 nan 0.000 0.441 204 W N 5.091 125.875 121.300 -0.860 0.000 3.059 204 W HA 0.663 5.322 4.660 -0.001 0.000 0.329 204 W C -2.375 173.734 176.519 -0.682 0.000 1.246 204 W CA -1.015 55.995 57.345 -0.557 0.000 1.190 204 W CB 1.234 30.603 29.460 -0.152 0.000 1.423 204 W HN 0.847 nan 8.180 nan 0.000 0.571 205 K N 0.853 121.022 120.400 -0.385 0.000 2.579 205 K HA 0.671 4.991 4.320 -0.001 0.000 0.284 205 K C -1.468 175.059 176.600 -0.121 0.000 0.990 205 K CA -1.013 54.964 56.287 -0.516 0.000 0.880 205 K CB 2.344 34.649 32.500 -0.326 0.000 1.488 205 K HN 0.462 nan 8.250 nan 0.000 0.425 206 I N 2.595 123.065 120.570 -0.166 0.000 2.441 206 I HA 0.109 4.279 4.170 -0.001 0.000 0.287 206 I C 1.016 177.107 176.117 -0.044 0.000 1.049 206 I CA -0.469 60.812 61.300 -0.031 0.000 1.381 206 I CB 0.770 38.750 38.000 -0.033 0.000 1.409 206 I HN 0.601 nan 8.210 nan 0.000 0.523 207 I N 4.356 124.894 120.570 -0.053 0.000 2.499 207 I HA 0.134 4.304 4.170 -0.001 0.000 0.243 207 I C 1.181 177.265 176.117 -0.054 0.000 1.085 207 I CA 0.379 61.642 61.300 -0.063 0.000 1.422 207 I CB 0.006 37.939 38.000 -0.112 0.000 1.165 207 I HN 0.609 nan 8.210 nan 0.000 0.440 208 G N 0.454 109.210 108.800 -0.074 0.000 2.643 208 G HA2 0.435 4.394 3.960 -0.001 0.000 0.305 208 G HA3 0.435 4.394 3.960 -0.001 0.000 0.305 208 G C -1.197 173.692 174.900 -0.018 0.000 1.387 208 G CA -0.442 44.636 45.100 -0.035 0.000 0.982 208 G HN 0.062 nan 8.290 nan 0.000 0.501 209 N N -0.284 118.421 118.700 0.009 0.000 2.354 209 N HA 0.638 5.377 4.740 -0.001 0.000 0.246 209 N C 0.203 175.734 175.510 0.034 0.000 1.285 209 N CA 0.530 53.590 53.050 0.017 0.000 0.925 209 N CB 1.241 39.742 38.487 0.025 0.000 1.174 209 N HN 0.827 nan 8.380 nan 0.000 0.478 210 A N 0.075 122.915 122.820 0.033 0.000 2.594 210 A HA 0.621 4.940 4.320 -0.001 0.000 0.295 210 A C -2.777 174.826 177.584 0.030 0.000 1.071 210 A CA -1.213 50.850 52.037 0.044 0.000 0.685 210 A CB 0.773 19.808 19.000 0.057 0.000 1.285 210 A HN 0.424 nan 8.150 nan 0.000 0.405 211 P HA 0.278 nan 4.420 nan 0.000 0.269 211 P C -2.544 174.765 177.300 0.016 0.000 1.215 211 P CA -0.682 62.432 63.100 0.023 0.000 0.780 211 P CB -0.246 31.468 31.700 0.023 0.000 0.898 212 P HA -0.017 nan 4.420 nan 0.000 0.266 212 P C 0.891 178.195 177.300 0.007 0.000 1.195 212 P CA 0.958 64.064 63.100 0.010 0.000 0.768 212 P CB 0.201 31.907 31.700 0.011 0.000 0.838 213 G N 1.789 110.591 108.800 0.003 0.000 2.225 213 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.254 213 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.254 213 G C 0.791 175.685 174.900 -0.010 0.000 0.988 213 G CA 0.368 45.466 45.100 -0.004 0.000 0.625 213 G HN 0.921 nan 8.290 nan 0.000 0.527 214 G N 0.341 109.138 108.800 -0.004 0.000 2.672 214 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.324 214 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.324 214 G C 1.280 176.172 174.900 -0.012 0.000 1.286 214 G CA 1.610 46.708 45.100 -0.003 0.000 1.004 214 G HN 1.238 nan 8.290 nan 0.000 0.548 215 I N 0.350 120.903 120.570 -0.028 0.000 2.163 215 I HA -0.094 4.076 4.170 -0.001 0.000 0.240 215 I C 2.551 178.647 176.117 -0.036 0.000 1.081 215 I CA 1.643 62.918 61.300 -0.042 0.000 1.353 215 I CB -0.477 37.489 38.000 -0.056 0.000 1.054 215 I HN 0.501 nan 8.210 nan 0.000 0.407 216 D N 0.978 121.355 120.400 -0.037 0.000 2.191 216 D HA -0.268 4.371 4.640 -0.001 0.000 0.195 216 D C 1.829 178.118 176.300 -0.019 0.000 1.003 216 D CA 1.559 55.541 54.000 -0.030 0.000 0.867 216 D CB -0.266 40.514 40.800 -0.032 0.000 0.926 216 D HN 0.232 nan 8.370 nan 0.000 0.450 217 N N -0.239 118.453 118.700 -0.014 0.000 2.120 217 N HA -0.127 4.613 4.740 -0.001 0.000 0.188 217 N C 1.758 177.264 175.510 -0.005 0.000 1.024 217 N CA 0.927 53.973 53.050 -0.007 0.000 0.852 217 N CB -0.133 38.353 38.487 -0.002 0.000 1.003 217 N HN 0.053 nan 8.380 nan 0.000 0.424 218 V N 0.228 120.137 119.914 -0.009 0.000 3.129 218 V HA 0.070 4.189 4.120 -0.001 0.000 0.259 218 V C 0.643 176.732 176.094 -0.009 0.000 1.116 218 V CA 0.621 62.918 62.300 -0.006 0.000 1.127 218 V CB -0.200 31.619 31.823 -0.007 0.000 0.742 218 V HN 0.160 nan 8.190 nan 0.000 0.474 219 L N 2.196 123.410 121.223 -0.015 0.000 2.345 219 L HA 0.492 4.832 4.340 -0.001 0.000 0.274 219 L C -0.488 176.375 176.870 -0.011 0.000 0.999 219 L CA -0.364 54.468 54.840 -0.014 0.000 0.849 219 L CB 1.164 43.210 42.059 -0.022 0.000 1.220 219 L HN 0.251 nan 8.230 nan 0.000 0.422 224 S N 1.385 117.090 115.700 0.007 0.000 2.576 224 S HA 0.326 4.796 4.470 -0.001 0.000 0.272 224 S C 1.448 176.053 174.600 0.008 0.000 1.352 224 S CA 0.166 58.372 58.200 0.009 0.000 1.021 224 S CB 0.856 64.066 63.200 0.017 0.000 0.887 224 S HN 1.444 nan 8.310 nan 0.000 0.542 225 V N 1.610 121.525 119.914 0.002 0.000 2.317 225 V HA -0.205 3.915 4.120 -0.001 0.000 0.251 225 V C 2.281 178.400 176.094 0.042 0.000 1.065 225 V CA 2.463 64.765 62.300 0.004 0.000 1.049 225 V CB -0.945 30.872 31.823 -0.010 0.000 0.651 225 V HN 0.879 nan 8.190 nan 0.000 0.450 226 D N -0.713 119.718 120.400 0.052 0.000 2.178 226 D HA -0.132 4.508 4.640 -0.001 0.000 0.202 226 D C 2.204 178.538 176.300 0.056 0.000 0.974 226 D CA 1.023 55.065 54.000 0.071 0.000 0.841 226 D CB -0.135 40.706 40.800 0.069 0.000 0.953 226 D HN 0.414 nan 8.370 nan 0.000 0.478 227 K N -0.056 120.369 120.400 0.041 0.000 2.103 227 K HA -0.055 4.265 4.320 -0.001 0.000 0.204 227 K C 1.987 178.610 176.600 0.039 0.000 1.052 227 K CA 0.518 56.826 56.287 0.036 0.000 0.945 227 K CB 0.108 32.623 32.500 0.025 0.000 0.722 227 K HN -0.043 nan 8.250 nan 0.000 0.443 228 M N 0.993 120.612 119.600 0.033 0.000 2.080 228 M HA -0.169 4.311 4.480 -0.001 0.000 0.260 228 M C 2.196 178.533 176.300 0.062 0.000 1.068 228 M CA 1.500 56.819 55.300 0.032 0.000 1.109 228 M CB -0.890 31.720 32.600 0.016 0.000 1.342 228 M HN 0.175 nan 8.290 nan 0.000 0.405 229 L N -0.358 120.912 121.223 0.078 0.000 2.027 229 L HA -0.228 4.112 4.340 -0.001 0.000 0.206 229 L C 2.105 179.037 176.870 0.103 0.000 1.074 229 L CA 1.028 55.931 54.840 0.106 0.000 0.745 229 L CB -0.848 41.281 42.059 0.117 0.000 0.898 229 L HN 0.238 nan 8.230 nan 0.000 0.433 230 D N 0.183 120.630 120.400 0.078 0.000 2.190 230 D HA -0.158 4.482 4.640 -0.001 0.000 0.200 230 D C 1.188 177.571 176.300 0.138 0.000 0.992 230 D CA 1.176 55.218 54.000 0.071 0.000 0.854 230 D CB -0.191 40.642 40.800 0.055 0.000 0.936 230 D HN 0.311 nan 8.370 nan 0.000 0.462 231 N N 0.169 118.951 118.700 0.137 0.000 2.380 231 N HA 0.058 4.798 4.740 -0.001 0.000 0.255 231 N C 1.215 176.766 175.510 0.068 0.000 1.158 231 N CA -0.093 53.035 53.050 0.129 0.000 0.878 231 N CB 0.897 39.389 38.487 0.008 0.000 1.138 231 N HN 0.127 nan 8.380 nan 0.000 0.509 232 R N 1.060 121.696 120.500 0.226 0.000 2.120 232 R HA -0.130 4.210 4.340 -0.001 0.000 0.234 232 R C 2.255 178.731 176.300 0.294 0.000 1.123 232 R CA 1.367 57.612 56.100 0.241 0.000 0.975 232 R CB -0.160 30.347 30.300 0.346 0.000 0.866 232 R HN 0.375 nan 8.270 nan 0.000 0.446 233 H N 0.035 119.266 119.070 0.269 0.000 2.426 233 H HA -0.149 4.406 4.556 -0.001 0.000 0.298 233 H C 1.684 177.068 175.328 0.092 0.000 1.107 233 H CA 1.605 57.784 56.048 0.219 0.000 1.298 233 H CB -0.465 29.360 29.762 0.104 0.000 1.377 233 H HN 0.328 nan 8.280 nan 0.000 0.519 234 L N 0.351 121.298 121.223 -0.460 0.000 2.202 234 L HA -0.027 4.313 4.340 -0.001 0.000 0.205 234 L C 2.937 179.737 176.870 -0.116 0.000 1.083 234 L CA 0.442 55.107 54.840 -0.292 0.000 0.790 234 L CB -0.228 41.615 42.059 -0.360 0.000 0.942 234 L HN 0.045 nan 8.230 nan 0.000 0.452 235 V N 1.672 121.543 119.914 -0.073 0.000 2.332 235 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 235 V C 2.394 178.484 176.094 -0.006 0.000 1.055 235 V CA 2.252 64.540 62.300 -0.022 0.000 1.038 235 V CB -0.588 31.237 31.823 0.004 0.000 0.651 235 V HN 0.541 nan 8.190 nan 0.000 0.450 236 I N -1.399 119.168 120.570 -0.006 0.000 3.010 236 I HA -0.155 4.014 4.170 -0.001 0.000 0.271 236 I C 2.271 178.379 176.117 -0.015 0.000 1.293 236 I CA 1.381 62.670 61.300 -0.018 0.000 1.452 236 I CB -0.558 37.411 38.000 -0.050 0.000 1.082 236 I HN 0.157 nan 8.210 nan 0.000 0.484 237 R N 1.915 122.406 120.500 -0.016 0.000 2.275 237 R HA 0.171 4.510 4.340 -0.001 0.000 0.199 237 R C 1.324 177.705 176.300 0.136 0.000 0.989 237 R CA 0.426 56.529 56.100 0.005 0.000 1.016 237 R CB -0.177 30.097 30.300 -0.043 0.000 0.918 237 R HN 0.515 nan 8.270 nan 0.000 0.473 238 G N 0.762 109.632 108.800 0.117 0.000 2.491 238 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.242 238 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.242 238 G C 0.417 175.426 174.900 0.181 0.000 1.266 238 G CA -0.384 44.826 45.100 0.182 0.000 0.844 238 G HN 0.192 nan 8.290 nan 0.000 0.571 239 E N 1.108 121.421 120.200 0.188 0.000 2.038 239 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 239 E C 1.926 178.570 176.600 0.073 0.000 1.000 239 E CA 1.485 57.919 56.400 0.057 0.000 0.803 239 E CB 0.030 29.610 29.700 -0.199 0.000 0.750 239 E HN 0.530 nan 8.360 nan 0.000 0.448 240 N N 0.291 119.037 118.700 0.076 0.000 2.270 240 N HA -0.096 4.644 4.740 -0.001 0.000 0.181 240 N C 1.575 177.111 175.510 0.043 0.000 1.016 240 N CA 1.143 54.235 53.050 0.070 0.000 0.870 240 N CB -0.386 38.123 38.487 0.036 0.000 0.979 240 N HN 0.236 nan 8.380 nan 0.000 0.431 241 A N 1.016 123.859 122.820 0.039 0.000 1.902 241 A HA 0.052 4.372 4.320 -0.001 0.000 0.217 241 A C 2.338 179.932 177.584 0.016 0.000 1.181 241 A CA 1.822 53.871 52.037 0.021 0.000 0.623 241 A CB -0.750 18.260 19.000 0.017 0.000 0.818 241 A HN 0.298 nan 8.150 nan 0.000 0.443 242 A N -0.219 122.622 122.820 0.034 0.000 1.930 242 A HA 0.222 4.541 4.320 -0.001 0.000 0.217 242 A C 2.462 180.065 177.584 0.033 0.000 1.175 242 A CA 1.829 53.882 52.037 0.027 0.000 0.627 242 A CB -0.905 18.122 19.000 0.045 0.000 0.815 242 A HN 1.018 nan 8.150 nan 0.000 0.443 243 A N -0.187 122.666 122.820 0.055 0.000 1.933 243 A HA -0.060 4.260 4.320 -0.001 0.000 0.218 243 A C 2.159 179.757 177.584 0.023 0.000 1.175 243 A CA 1.493 53.563 52.037 0.055 0.000 0.628 243 A CB -0.556 18.508 19.000 0.106 0.000 0.814 243 A HN 0.475 nan 8.150 nan 0.000 0.444 244 L N -0.705 120.524 121.223 0.011 0.000 2.056 244 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 244 L C 2.551 179.418 176.870 -0.005 0.000 1.078 244 L CA 1.015 55.851 54.840 -0.007 0.000 0.749 244 L CB -0.470 41.584 42.059 -0.009 0.000 0.901 244 L HN 0.386 nan 8.230 nan 0.000 0.433 245 L N -0.758 120.461 121.223 -0.008 0.000 2.083 245 L HA -0.240 4.100 4.340 -0.001 0.000 0.209 245 L C 2.795 179.664 176.870 -0.003 0.000 1.083 245 L CA 1.229 56.060 54.840 -0.014 0.000 0.752 245 L CB -0.492 41.546 42.059 -0.035 0.000 0.899 245 L HN 0.246 nan 8.230 nan 0.000 0.433 246 R N -0.104 120.396 120.500 0.001 0.000 2.066 246 R HA -0.170 4.169 4.340 -0.001 0.000 0.232 246 R C 2.295 178.600 176.300 0.009 0.000 1.131 246 R CA 1.207 57.310 56.100 0.006 0.000 0.955 246 R CB -0.217 30.090 30.300 0.012 0.000 0.851 246 R HN 0.137 nan 8.270 nan 0.000 0.432 247 L N 1.313 122.538 121.223 0.003 0.000 2.083 247 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 247 L C 2.404 179.284 176.870 0.016 0.000 1.083 247 L CA 1.720 56.556 54.840 -0.006 0.000 0.752 247 L CB -0.540 41.497 42.059 -0.037 0.000 0.899 247 L HN 0.110 nan 8.230 nan 0.000 0.433 248 R N -0.819 119.696 120.500 0.024 0.000 2.091 248 R HA -0.189 4.150 4.340 -0.001 0.000 0.238 248 R C 2.148 178.483 176.300 0.057 0.000 1.136 248 R CA 1.503 57.635 56.100 0.053 0.000 0.959 248 R CB -0.342 29.985 30.300 0.046 0.000 0.856 248 R HN 0.460 nan 8.270 nan 0.000 0.437 249 A N 0.633 123.475 122.820 0.037 0.000 1.902 249 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 249 A C 2.360 179.968 177.584 0.041 0.000 1.181 249 A CA 1.675 53.734 52.037 0.036 0.000 0.623 249 A CB -0.787 18.226 19.000 0.022 0.000 0.818 249 A HN 0.553 nan 8.150 nan 0.000 0.443 250 A N -0.099 122.742 122.820 0.035 0.000 1.877 250 A HA 0.144 4.463 4.320 -0.001 0.000 0.216 250 A C 2.526 180.141 177.584 0.051 0.000 1.186 250 A CA 2.205 54.262 52.037 0.034 0.000 0.620 250 A CB -1.082 17.930 19.000 0.020 0.000 0.822 250 A HN 1.083 nan 8.150 nan 0.000 0.443 251 A N -0.980 121.885 122.820 0.074 0.000 1.902 251 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 251 A C 2.294 179.934 177.584 0.094 0.000 1.181 251 A CA 2.303 54.414 52.037 0.124 0.000 0.623 251 A CB -1.293 17.845 19.000 0.229 0.000 0.818 251 A HN 0.448 nan 8.150 nan 0.000 0.443 252 T N -0.723 113.885 114.554 0.090 0.000 2.746 252 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 252 T C 2.052 176.797 174.700 0.076 0.000 1.039 252 T CA 1.496 63.647 62.100 0.085 0.000 1.142 252 T CB -0.236 68.685 68.868 0.089 0.000 0.866 252 T HN 0.576 nan 8.240 nan 0.000 0.444 253 R N 0.985 121.523 120.500 0.063 0.000 2.073 253 R HA -0.041 4.299 4.340 -0.001 0.000 0.234 253 R C 2.655 178.981 176.300 0.044 0.000 1.134 253 R CA 1.433 57.566 56.100 0.054 0.000 0.952 253 R CB -0.504 29.821 30.300 0.041 0.000 0.850 253 R HN 0.368 nan 8.270 nan 0.000 0.433 254 A N 1.039 123.880 122.820 0.035 0.000 1.908 254 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 254 A C 2.254 179.824 177.584 -0.022 0.000 1.181 254 A CA 1.757 53.805 52.037 0.018 0.000 0.627 254 A CB -0.482 18.534 19.000 0.026 0.000 0.818 254 A HN 0.375 nan 8.150 nan 0.000 0.445 255 M N -1.096 118.474 119.600 -0.050 0.000 2.086 255 M HA -0.179 4.301 4.480 -0.001 0.000 0.261 255 M C 2.396 178.642 176.300 -0.091 0.000 1.067 255 M CA 1.685 56.902 55.300 -0.138 0.000 1.116 255 M CB -0.468 32.083 32.600 -0.082 0.000 1.348 255 M HN 0.376 nan 8.290 nan 0.000 0.407 256 R N 0.028 120.555 120.500 0.045 0.000 2.096 256 R HA -0.125 4.215 4.340 -0.001 0.000 0.235 256 R C 2.007 178.354 176.300 0.077 0.000 1.127 256 R CA 0.971 57.130 56.100 0.097 0.000 0.968 256 R CB -0.366 30.051 30.300 0.196 0.000 0.861 256 R HN 0.399 nan 8.270 nan 0.000 0.440 257 E N -0.061 120.175 120.200 0.061 0.000 2.107 257 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 257 E C 1.785 178.426 176.600 0.067 0.000 0.982 257 E CA 1.134 57.595 56.400 0.101 0.000 0.809 257 E CB -0.393 29.353 29.700 0.077 0.000 0.756 257 E HN 0.457 nan 8.360 nan 0.000 0.459 258 H N 0.284 119.266 119.070 -0.146 0.000 2.267 258 H HA -0.123 4.433 4.556 -0.001 0.000 0.297 258 H C 1.911 177.064 175.328 -0.291 0.000 1.080 258 H CA 2.035 57.915 56.048 -0.279 0.000 1.278 258 H CB -0.637 28.816 29.762 -0.514 0.000 1.365 258 H HN 0.104 nan 8.280 nan 0.000 0.489 259 F N -1.044 118.618 119.950 -0.480 0.000 2.171 259 F HA -0.196 4.331 4.527 -0.001 0.000 0.300 259 F C 2.449 178.130 175.800 -0.197 0.000 1.090 259 F CA 1.184 58.794 58.000 -0.650 0.000 1.293 259 F CB -0.568 37.729 39.000 -1.172 0.000 1.013 259 F HN 0.244 nan 8.300 nan 0.000 0.486 260 Y N 1.407 121.711 120.300 0.006 0.000 2.114 260 Y HA -0.297 4.253 4.550 -0.001 0.000 0.284 260 Y C 1.973 177.901 175.900 0.046 0.000 1.143 260 Y CA 2.160 60.311 58.100 0.085 0.000 1.135 260 Y CB -0.686 37.822 38.460 0.079 0.000 0.980 260 Y HN -0.014 nan 8.280 nan 0.000 0.499 261 N N 0.138 118.767 118.700 -0.119 0.000 2.381 261 N HA -0.085 4.655 4.740 -0.001 0.000 0.182 261 N C 1.452 176.863 175.510 -0.164 0.000 1.025 261 N CA 0.782 53.709 53.050 -0.206 0.000 0.888 261 N CB -0.195 38.253 38.487 -0.065 0.000 0.965 261 N HN 0.440 nan 8.380 nan 0.000 0.438 262 A N 0.143 122.873 122.820 -0.149 0.000 2.238 262 A HA 0.369 4.689 4.320 -0.001 0.000 0.208 262 A C 1.624 179.284 177.584 0.126 0.000 1.177 262 A CA 0.615 52.636 52.037 -0.028 0.000 0.804 262 A CB -0.526 18.400 19.000 -0.123 0.000 0.823 262 A HN 0.298 nan 8.150 nan 0.000 0.482 263 G N -2.259 106.570 108.800 0.048 0.000 2.143 263 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.249 263 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.249 263 G C -0.030 174.926 174.900 0.093 0.000 0.981 263 G CA 0.333 45.442 45.100 0.014 0.000 0.665 263 G HN 0.409 nan 8.290 nan 0.000 0.528 264 Y N -0.417 119.925 120.300 0.070 0.000 2.336 264 Y HA 0.458 5.008 4.550 -0.001 0.000 0.331 264 Y C 1.024 177.051 175.900 0.212 0.000 1.211 264 Y CA -0.438 57.753 58.100 0.152 0.000 1.346 264 Y CB 1.205 39.798 38.460 0.223 0.000 1.271 264 Y HN 0.072 nan 8.280 nan 0.000 0.538 265 V N 2.836 122.921 119.914 0.285 0.000 2.394 265 V HA 0.167 4.287 4.120 -0.001 0.000 0.282 265 V C -0.007 176.124 176.094 0.062 0.000 1.031 265 V CA -1.317 61.090 62.300 0.178 0.000 0.881 265 V CB 1.331 33.188 31.823 0.058 0.000 0.982 265 V HN 0.703 nan 8.190 nan 0.000 0.451 266 E N 3.302 123.466 120.200 -0.060 0.000 2.344 266 E HA 0.375 4.725 4.350 -0.001 0.000 0.270 266 E C -1.142 175.247 176.600 -0.352 0.000 1.021 266 E CA -0.172 55.899 56.400 -0.549 0.000 0.887 266 E CB 1.257 30.665 29.700 -0.487 0.000 0.997 266 E HN 0.493 nan 8.360 nan 0.000 0.429 267 V N 2.847 122.507 119.914 -0.424 0.000 2.715 267 V HA 0.572 4.692 4.120 -0.001 0.000 0.310 267 V C -0.407 175.531 176.094 -0.261 0.000 1.054 267 V CA -0.619 61.521 62.300 -0.267 0.000 0.928 267 V CB 1.799 33.494 31.823 -0.213 0.000 1.007 267 V HN 0.788 nan 8.190 nan 0.000 0.437 268 A N 5.222 127.923 122.820 -0.198 0.000 2.644 268 A HA 0.753 5.072 4.320 -0.001 0.000 0.343 268 A C -2.028 175.442 177.584 -0.190 0.000 1.324 268 A CA -1.188 50.743 52.037 -0.177 0.000 0.846 268 A CB -0.140 18.774 19.000 -0.143 0.000 1.128 268 A HN 0.653 nan 8.150 nan 0.000 0.484 269 P HA 0.447 nan 4.420 nan 0.000 0.276 269 P C -2.691 174.429 177.300 -0.300 0.000 1.244 269 P CA -1.043 61.888 63.100 -0.283 0.000 0.801 269 P CB 0.253 31.847 31.700 -0.176 0.000 1.006 270 P HA 0.075 nan 4.420 nan 0.000 0.275 270 P C 0.579 177.766 177.300 -0.187 0.000 1.228 270 P CA -0.075 62.816 63.100 -0.348 0.000 0.786 270 P CB 0.552 31.963 31.700 -0.481 0.000 0.927 271 T N -1.427 113.076 114.554 -0.085 0.000 3.014 271 T HA 0.180 4.530 4.350 -0.001 0.000 0.250 271 T C 0.826 175.512 174.700 -0.023 0.000 1.060 271 T CA -0.026 62.083 62.100 0.015 0.000 1.040 271 T CB -0.178 68.733 68.868 0.071 0.000 0.971 271 T HN 0.215 nan 8.240 nan 0.000 0.497 272 L N 3.515 124.682 121.223 -0.094 0.000 2.265 272 L HA 0.713 5.052 4.340 -0.001 0.000 0.288 272 L C -0.190 176.613 176.870 -0.111 0.000 1.058 272 L CA -1.019 53.731 54.840 -0.149 0.000 0.809 272 L CB 1.263 43.154 42.059 -0.281 0.000 1.179 272 L HN 0.188 nan 8.230 nan 0.000 0.429 273 V N 0.884 120.796 119.914 -0.004 0.000 3.181 273 V HA 0.421 4.541 4.120 -0.001 0.000 0.308 273 V C -0.227 175.968 176.094 0.168 0.000 1.214 273 V CA -0.684 61.691 62.300 0.126 0.000 1.053 273 V CB 2.233 34.212 31.823 0.261 0.000 1.069 273 V HN 0.770 nan 8.190 nan 0.000 0.441 274 Q N 0.522 120.444 119.800 0.203 0.000 2.217 274 Q HA 0.283 4.623 4.340 -0.001 0.000 0.217 274 Q C 0.256 176.411 176.000 0.259 0.000 0.844 274 Q CA 0.481 56.423 55.803 0.232 0.000 0.957 274 Q CB 1.130 29.947 28.738 0.131 0.000 1.127 274 Q HN 1.015 nan 8.270 nan 0.000 0.503 275 T N -2.195 112.437 114.554 0.131 0.000 2.912 275 T HA 0.430 4.780 4.350 -0.001 0.000 0.288 275 T C -0.566 174.132 174.700 -0.004 0.000 1.030 275 T CA -0.911 61.102 62.100 -0.145 0.000 1.020 275 T CB 2.230 70.791 68.868 -0.513 0.000 1.056 275 T HN 0.053 nan 8.240 nan 0.000 0.480 276 Q N 1.189 121.027 119.800 0.063 0.000 2.245 276 Q HA 0.573 4.912 4.340 -0.001 0.000 0.256 276 Q C -0.848 175.309 176.000 0.260 0.000 0.942 276 Q CA -0.959 54.880 55.803 0.061 0.000 0.896 276 Q CB 1.734 30.457 28.738 -0.026 0.000 1.272 276 Q HN 0.535 nan 8.270 nan 0.000 0.442 277 V N 1.804 121.848 119.914 0.217 0.000 3.359 277 V HA 0.143 4.262 4.120 -0.001 0.000 0.245 277 V C 0.239 176.524 176.094 0.319 0.000 1.247 277 V CA 0.316 62.789 62.300 0.289 0.000 1.145 277 V CB 0.687 32.607 31.823 0.161 0.000 0.906 277 V HN 0.794 nan 8.190 nan 0.000 0.464 278 E N 0.959 121.287 120.200 0.213 0.000 3.428 278 E HA 0.498 4.848 4.350 -0.001 0.000 0.191 278 E C 0.273 176.933 176.600 0.099 0.000 0.980 278 E CA 0.566 57.068 56.400 0.169 0.000 1.305 278 E CB 1.103 30.904 29.700 0.169 0.000 1.105 278 E HN 0.508 nan 8.360 nan 0.000 0.455 279 G N -0.728 108.122 108.800 0.082 0.000 3.014 279 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.683 279 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.683 279 G C 0.555 175.449 174.900 -0.009 0.000 1.271 279 G CA -0.471 44.646 45.100 0.029 0.000 0.843 279 G HN 0.176 nan 8.290 nan 0.000 0.612 280 G N -0.031 108.751 108.800 -0.030 0.000 2.623 280 G HA2 0.294 4.253 3.960 -0.001 0.000 0.214 280 G HA3 0.294 4.253 3.960 -0.001 0.000 0.214 280 G C 1.778 176.636 174.900 -0.070 0.000 1.138 280 G CA 1.684 46.743 45.100 -0.068 0.000 0.794 280 G HN 1.964 nan 8.290 nan 0.000 0.535 281 S N -0.196 115.477 115.700 -0.045 0.000 2.556 281 S HA 0.042 4.511 4.470 -0.001 0.000 0.216 281 S C 1.522 176.085 174.600 -0.062 0.000 0.970 281 S CA 0.882 59.057 58.200 -0.042 0.000 0.912 281 S CB 0.009 63.194 63.200 -0.025 0.000 0.790 281 S HN 0.258 nan 8.310 nan 0.000 0.504 282 T N 0.249 114.762 114.554 -0.067 0.000 3.269 282 T HA 0.504 4.854 4.350 -0.001 0.000 0.269 282 T C -0.068 174.556 174.700 -0.126 0.000 0.993 282 T CA -0.588 61.456 62.100 -0.093 0.000 0.909 282 T CB -0.481 68.373 68.868 -0.023 0.000 1.115 282 T HN 0.267 nan 8.240 nan 0.000 0.543 283 L N 1.693 122.837 121.223 -0.133 0.000 2.292 283 L HA 0.529 4.869 4.340 -0.001 0.000 0.284 283 L C -0.360 176.488 176.870 -0.038 0.000 1.065 283 L CA -1.182 53.609 54.840 -0.081 0.000 0.806 283 L CB 0.926 42.842 42.059 -0.239 0.000 1.175 283 L HN 0.238 nan 8.230 nan 0.000 0.431 284 F N 2.261 122.314 119.950 0.173 0.000 2.467 284 F HA 0.166 4.693 4.527 -0.001 0.000 0.362 284 F C 0.694 176.648 175.800 0.255 0.000 1.090 284 F CA -0.297 57.805 58.000 0.170 0.000 1.202 284 F CB 0.509 39.573 39.000 0.107 0.000 1.113 284 F HN 0.487 nan 8.300 nan 0.000 0.541 285 N N 3.703 122.634 118.700 0.385 0.000 2.479 285 N HA 0.491 5.231 4.740 -0.001 0.000 0.285 285 N C -1.273 174.304 175.510 0.113 0.000 1.075 285 N CA -0.505 52.692 53.050 0.245 0.000 0.967 285 N CB 1.788 40.385 38.487 0.182 0.000 1.137 285 N HN 0.425 nan 8.380 nan 0.000 0.472 286 L N 1.157 122.374 121.223 -0.011 0.000 2.408 286 L HA 0.411 4.750 4.340 -0.001 0.000 0.268 286 L C -0.919 175.920 176.870 -0.052 0.000 0.986 286 L CA -0.778 54.043 54.840 -0.031 0.000 0.820 286 L CB 1.848 43.880 42.059 -0.046 0.000 1.303 286 L HN 0.389 nan 8.230 nan 0.000 0.411 287 D N 2.829 123.204 120.400 -0.041 0.000 2.336 287 D HA 0.101 4.740 4.640 -0.001 0.000 0.249 287 D C -1.440 174.828 176.300 -0.053 0.000 1.213 287 D CA 0.410 54.385 54.000 -0.041 0.000 0.870 287 D CB 0.262 41.032 40.800 -0.050 0.000 1.076 287 D HN 0.448 nan 8.370 nan 0.000 0.483 288 Y N 5.617 125.823 120.300 -0.157 0.000 2.854 288 Y HA 0.264 4.813 4.550 -0.000 0.000 0.330 288 Y C -0.268 175.603 175.900 -0.048 0.000 1.037 288 Y CA -1.152 56.826 58.100 -0.203 0.000 1.263 288 Y CB -0.648 37.755 38.460 -0.095 0.000 1.120 288 Y HN 0.461 nan 8.280 nan 0.000 0.532 289 F N 3.294 123.092 119.950 -0.253 0.000 3.090 289 F HA -0.300 4.227 4.527 -0.001 0.000 0.282 289 F C 1.486 177.226 175.800 -0.101 0.000 0.923 289 F CA 1.206 59.074 58.000 -0.221 0.000 0.977 289 F CB -1.360 37.435 39.000 -0.342 0.000 0.954 289 F HN 0.754 nan 8.300 nan 0.000 0.695 290 G N -1.904 106.931 108.800 0.058 0.000 2.232 290 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.226 290 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.226 290 G C -0.007 174.927 174.900 0.057 0.000 0.996 290 G CA 0.027 45.158 45.100 0.052 0.000 0.626 290 G HN 0.343 nan 8.290 nan 0.000 0.509 291 E N 0.777 121.034 120.200 0.095 0.000 2.222 291 E HA 0.467 4.817 4.350 -0.001 0.000 0.272 291 E C 0.069 176.692 176.600 0.038 0.000 0.982 291 E CA -0.560 55.891 56.400 0.086 0.000 0.842 291 E CB 0.933 30.721 29.700 0.147 0.000 1.144 291 E HN 0.453 nan 8.360 nan 0.000 0.397 292 Q N 1.150 120.927 119.800 -0.037 0.000 2.295 292 Q HA 0.260 4.599 4.340 -0.001 0.000 0.259 292 Q C -0.104 175.708 176.000 -0.313 0.000 0.976 292 Q CA -0.066 55.639 55.803 -0.164 0.000 0.923 292 Q CB 0.922 29.556 28.738 -0.175 0.000 1.185 292 Q HN 0.600 nan 8.270 nan 0.000 0.410 293 S N 2.387 117.843 115.700 -0.406 0.000 2.811 293 S HA 0.784 5.254 4.470 -0.001 0.000 0.311 293 S C -0.883 173.277 174.600 -0.733 0.000 1.152 293 S CA -0.719 57.158 58.200 -0.539 0.000 0.864 293 S CB 1.143 64.153 63.200 -0.316 0.000 1.226 293 S HN 0.394 nan 8.310 nan 0.000 0.541 294 F N -0.409 119.538 119.950 -0.004 0.000 2.620 294 F HA 0.572 5.099 4.527 -0.000 0.000 0.320 294 F C -0.461 175.339 175.800 -0.001 0.000 1.069 294 F CA -1.230 56.790 58.000 0.033 0.000 0.953 294 F CB 1.464 40.504 39.000 0.067 0.000 1.322 294 F HN 0.420 nan 8.300 nan 0.000 0.479 295 L N 1.183 122.545 121.223 0.232 0.000 2.349 295 L HA 0.305 4.645 4.340 -0.001 0.000 0.275 295 L C 0.557 177.572 176.870 0.243 0.000 1.115 295 L CA -0.416 54.456 54.840 0.054 0.000 0.820 295 L CB 1.201 43.111 42.059 -0.249 0.000 1.135 295 L HN 0.618 nan 8.230 nan 0.000 0.445 296 T N 1.772 116.477 114.554 0.252 0.000 2.902 296 T HA 0.000 4.350 4.350 -0.001 0.000 0.301 296 T C 0.970 175.880 174.700 0.350 0.000 1.012 296 T CA 0.135 62.414 62.100 0.298 0.000 1.151 296 T CB 0.496 69.522 68.868 0.265 0.000 0.946 296 T HN 0.659 nan 8.240 nan 0.000 0.542 297 Q N 2.492 122.449 119.800 0.261 0.000 2.331 297 Q HA 0.179 4.518 4.340 -0.001 0.000 0.203 297 Q C 0.447 176.593 176.000 0.243 0.000 0.944 297 Q CA 0.111 56.061 55.803 0.245 0.000 0.892 297 Q CB 0.420 29.276 28.738 0.197 0.000 0.983 297 Q HN 0.560 nan 8.270 nan 0.000 0.482 298 S N -1.591 114.240 115.700 0.219 0.000 2.578 298 S HA 0.203 4.672 4.470 -0.001 0.000 0.285 298 S C -0.594 174.069 174.600 0.105 0.000 1.126 298 S CA -0.672 57.648 58.200 0.199 0.000 0.878 298 S CB 1.376 64.697 63.200 0.202 0.000 1.091 298 S HN -0.016 nan 8.310 nan 0.000 0.450 299 S N 2.973 118.689 115.700 0.027 0.000 2.605 299 S HA 0.051 4.521 4.470 -0.001 0.000 0.217 299 S C 1.662 176.273 174.600 0.019 0.000 0.958 299 S CA 0.221 58.468 58.200 0.079 0.000 0.919 299 S CB 0.007 63.223 63.200 0.026 0.000 0.780 299 S HN 0.715 nan 8.310 nan 0.000 0.507 300 Q N 1.661 121.418 119.800 -0.073 0.000 2.096 300 Q HA -0.202 4.138 4.340 -0.001 0.000 0.208 300 Q C 1.725 177.697 176.000 -0.047 0.000 0.993 300 Q CA 1.601 57.338 55.803 -0.111 0.000 0.862 300 Q CB -0.306 28.308 28.738 -0.207 0.000 0.915 300 Q HN 0.524 nan 8.270 nan 0.000 0.416 301 L N -0.668 120.503 121.223 -0.087 0.000 2.083 301 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 301 L C 2.333 179.286 176.870 0.138 0.000 1.083 301 L CA 1.141 55.981 54.840 -0.001 0.000 0.752 301 L CB -0.674 41.229 42.059 -0.260 0.000 0.899 301 L HN 0.282 nan 8.230 nan 0.000 0.433 302 Y N 0.101 120.475 120.300 0.125 0.000 2.242 302 Y HA -0.158 4.392 4.550 -0.001 0.000 0.291 302 Y C 2.464 178.351 175.900 -0.023 0.000 1.137 302 Y CA 0.847 58.932 58.100 -0.025 0.000 1.181 302 Y CB -0.526 37.844 38.460 -0.149 0.000 0.989 302 Y HN 0.047 nan 8.280 nan 0.000 0.527 303 L N -0.278 121.009 121.223 0.107 0.000 2.083 303 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 303 L C 2.183 179.068 176.870 0.026 0.000 1.083 303 L CA 1.467 56.320 54.840 0.022 0.000 0.752 303 L CB -0.535 41.504 42.059 -0.034 0.000 0.899 303 L HN 0.283 nan 8.230 nan 0.000 0.433 304 E N -0.257 119.993 120.200 0.082 0.000 2.160 304 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 304 E C 2.076 178.683 176.600 0.011 0.000 0.991 304 E CA 1.835 58.266 56.400 0.052 0.000 0.810 304 E CB -0.126 29.703 29.700 0.213 0.000 0.742 304 E HN 0.589 nan 8.360 nan 0.000 0.466 305 T N -1.883 112.739 114.554 0.114 0.000 3.007 305 T HA -0.089 4.261 4.350 -0.001 0.000 0.270 305 T C 2.005 176.708 174.700 0.006 0.000 1.107 305 T CA 0.778 62.932 62.100 0.090 0.000 1.118 305 T CB -0.362 68.597 68.868 0.151 0.000 0.889 305 T HN 0.157 nan 8.240 nan 0.000 0.506 306 C N 1.338 120.627 119.300 -0.018 0.000 2.512 306 C HA 0.365 4.824 4.460 -0.001 0.000 0.276 306 C C 2.584 177.534 174.990 -0.066 0.000 1.368 306 C CA -0.388 58.603 59.018 -0.044 0.000 1.755 306 C CB -1.118 26.591 27.740 -0.050 0.000 2.008 306 C HN 0.802 nan 8.230 nan 0.000 0.511 307 I N 1.356 121.868 120.570 -0.097 0.000 2.335 307 I HA -0.073 4.096 4.170 -0.001 0.000 0.251 307 I C -1.036 175.016 176.117 -0.109 0.000 1.129 307 I CA 1.651 62.875 61.300 -0.127 0.000 1.402 307 I CB -1.958 35.923 38.000 -0.200 0.000 1.069 307 I HN 0.130 nan 8.210 nan 0.000 0.424 308 P HA -0.041 nan 4.420 nan 0.000 0.233 308 P C 1.446 178.737 177.300 -0.015 0.000 1.167 308 P CA 1.203 64.274 63.100 -0.048 0.000 0.770 308 P CB 0.154 31.833 31.700 -0.035 0.000 0.837 309 T N -2.384 112.154 114.554 -0.027 0.000 3.019 309 T HA 0.211 4.561 4.350 -0.001 0.000 0.247 309 T C 1.090 175.776 174.700 -0.022 0.000 0.992 309 T CA 0.163 62.251 62.100 -0.019 0.000 1.036 309 T CB -0.194 68.659 68.868 -0.024 0.000 1.063 309 T HN -0.107 nan 8.240 nan 0.000 0.476 310 L N 0.695 121.898 121.223 -0.034 0.000 2.664 310 L HA 0.421 4.761 4.340 -0.001 0.000 0.233 310 L C 1.662 178.504 176.870 -0.046 0.000 1.113 310 L CA 0.141 54.960 54.840 -0.034 0.000 0.896 310 L CB -0.197 41.839 42.059 -0.038 0.000 1.163 310 L HN 0.529 nan 8.230 nan 0.000 0.497 311 G N 0.920 109.688 108.800 -0.054 0.000 2.550 311 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.277 311 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.277 311 G C -0.395 174.429 174.900 -0.126 0.000 1.190 311 G CA -0.190 44.865 45.100 -0.075 0.000 0.971 311 G HN 0.270 nan 8.290 nan 0.000 0.559 312 D N 1.536 121.803 120.400 -0.222 0.000 2.450 312 D HA 0.389 5.028 4.640 -0.001 0.000 0.247 312 D C 0.901 177.072 176.300 -0.214 0.000 1.162 312 D CA 1.177 54.937 54.000 -0.401 0.000 0.879 312 D CB 1.138 41.314 40.800 -1.040 0.000 1.163 312 D HN 1.227 nan 8.370 nan 0.000 0.472 313 V N -0.201 119.709 119.914 -0.006 0.000 3.040 313 V HA 0.889 5.009 4.120 -0.001 0.000 0.312 313 V C -0.721 175.489 176.094 0.194 0.000 1.115 313 V CA -1.115 61.252 62.300 0.111 0.000 0.998 313 V CB 2.070 33.878 31.823 -0.025 0.000 1.042 313 V HN 0.432 nan 8.190 nan 0.000 0.433 314 F N 0.997 120.847 119.950 -0.166 0.000 2.662 314 F HA 0.959 5.486 4.527 -0.001 0.000 0.312 314 F C -0.572 175.056 175.800 -0.286 0.000 1.113 314 F CA -0.525 57.225 58.000 -0.415 0.000 0.951 314 F CB 1.289 39.633 39.000 -1.093 0.000 1.344 314 F HN 1.052 nan 8.300 nan 0.000 0.462 315 C N 1.420 120.468 119.300 -0.420 0.000 2.985 315 C HA 0.814 5.273 4.460 -0.001 0.000 0.314 315 C C -0.966 173.964 174.990 -0.100 0.000 1.215 315 C CA -1.066 57.696 59.018 -0.426 0.000 1.414 315 C CB 0.955 28.526 27.740 -0.283 0.000 1.842 315 C HN 0.942 nan 8.230 nan 0.000 0.477 316 I N 2.869 123.415 120.570 -0.040 0.000 2.371 316 I HA 0.631 4.801 4.170 -0.001 0.000 0.282 316 I C 0.470 176.583 176.117 -0.007 0.000 1.031 316 I CA 0.068 61.404 61.300 0.060 0.000 1.180 316 I CB 0.934 39.029 38.000 0.157 0.000 1.336 316 I HN 1.050 nan 8.210 nan 0.000 0.467 317 A N 5.781 128.586 122.820 -0.024 0.000 2.527 317 A HA 0.688 5.007 4.320 -0.001 0.000 0.293 317 A C -0.833 176.706 177.584 -0.074 0.000 1.117 317 A CA -0.722 51.289 52.037 -0.044 0.000 0.723 317 A CB 1.602 20.569 19.000 -0.055 0.000 1.313 317 A HN 0.499 nan 8.150 nan 0.000 0.411 318 Q N 0.805 120.543 119.800 -0.104 0.000 2.332 318 Q HA 0.418 4.757 4.340 -0.001 0.000 0.263 318 Q C -0.385 175.381 176.000 -0.389 0.000 0.979 318 Q CA 0.436 56.059 55.803 -0.301 0.000 0.885 318 Q CB 1.170 29.723 28.738 -0.309 0.000 1.218 318 Q HN 0.573 nan 8.270 nan 0.000 0.405 319 S N 1.752 117.029 115.700 -0.704 0.000 2.536 319 S HA 0.636 5.106 4.470 -0.001 0.000 0.298 319 S C -1.241 172.977 174.600 -0.636 0.000 1.083 319 S CA -0.546 57.340 58.200 -0.524 0.000 0.995 319 S CB 0.676 63.569 63.200 -0.512 0.000 1.058 319 S HN 0.348 nan 8.310 nan 0.000 0.488 320 Y N 1.601 121.954 120.300 0.089 0.000 2.350 320 Y HA 0.572 5.122 4.550 -0.001 0.000 0.338 320 Y C 0.325 176.449 175.900 0.374 0.000 0.961 320 Y CA -0.961 57.304 58.100 0.275 0.000 1.100 320 Y CB 1.153 39.788 38.460 0.292 0.000 1.179 320 Y HN 0.266 nan 8.280 nan 0.000 0.454 321 R N 2.313 123.132 120.500 0.532 0.000 2.435 321 R HA 0.515 4.854 4.340 -0.001 0.000 0.308 321 R C -0.646 175.739 176.300 0.143 0.000 0.975 321 R CA -1.009 55.273 56.100 0.303 0.000 0.867 321 R CB 1.654 32.114 30.300 0.266 0.000 1.171 321 R HN 0.788 nan 8.270 nan 0.000 0.470 322 A N 3.543 126.163 122.820 -0.334 0.000 3.063 322 A HA 0.133 4.452 4.320 -0.001 0.000 0.263 322 A C 0.053 177.497 177.584 -0.235 0.000 1.736 322 A CA -0.178 51.404 52.037 -0.758 0.000 1.408 322 A CB -0.385 17.849 19.000 -1.276 0.000 1.108 322 A HN 0.583 nan 8.150 nan 0.000 0.621 323 E N 0.506 120.687 120.200 -0.033 0.000 2.194 323 E HA 0.179 4.529 4.350 -0.001 0.000 0.284 323 E C 0.282 176.899 176.600 0.027 0.000 1.035 323 E CA -0.317 56.094 56.400 0.017 0.000 0.836 323 E CB 1.082 30.831 29.700 0.081 0.000 1.070 323 E HN 0.409 nan 8.360 nan 0.000 0.401 324 K N 0.850 121.252 120.400 0.004 0.000 2.366 324 K HA -0.014 4.305 4.320 -0.001 0.000 0.198 324 K C 0.563 177.180 176.600 0.029 0.000 1.044 324 K CA 0.238 56.535 56.287 0.017 0.000 0.973 324 K CB 0.410 32.912 32.500 0.003 0.000 0.767 324 K HN 0.339 nan 8.250 nan 0.000 0.475 325 S N -0.229 115.478 115.700 0.011 0.000 2.548 325 S HA 0.440 4.910 4.470 -0.001 0.000 0.286 325 S C -0.732 173.854 174.600 -0.025 0.000 1.098 325 S CA -1.120 57.080 58.200 -0.001 0.000 0.930 325 S CB 1.521 64.709 63.200 -0.020 0.000 1.070 325 S HN 0.034 nan 8.310 nan 0.000 0.480 326 R N 1.553 122.029 120.500 -0.039 0.000 2.537 326 R HA 0.452 4.791 4.340 -0.001 0.000 0.280 326 R C -0.326 175.883 176.300 -0.152 0.000 1.058 326 R CA 0.337 56.373 56.100 -0.106 0.000 1.057 326 R CB 0.621 30.809 30.300 -0.186 0.000 0.973 326 R HN 0.732 nan 8.270 nan 0.000 0.438 327 T N 2.621 117.057 114.554 -0.195 0.000 2.900 327 T HA 0.326 4.676 4.350 -0.001 0.000 0.295 327 T C -0.223 174.392 174.700 -0.141 0.000 1.044 327 T CA -0.979 60.969 62.100 -0.254 0.000 0.995 327 T CB 1.700 70.217 68.868 -0.585 0.000 1.072 327 T HN 0.439 nan 8.240 nan 0.000 0.473 328 R N 1.715 122.164 120.500 -0.085 0.000 2.640 328 R HA 0.150 4.490 4.340 -0.001 0.000 0.270 328 R C 0.619 176.990 176.300 0.119 0.000 1.024 328 R CA 0.123 56.219 56.100 -0.007 0.000 1.085 328 R CB 0.172 30.464 30.300 -0.013 0.000 0.963 328 R HN 0.579 nan 8.270 nan 0.000 0.426 329 R N -0.020 120.538 120.500 0.097 0.000 3.953 329 R HA -0.199 4.140 4.340 -0.001 0.000 0.340 329 R C -0.904 175.440 176.300 0.074 0.000 1.195 329 R CA 1.049 57.200 56.100 0.084 0.000 0.929 329 R CB -2.235 28.095 30.300 0.051 0.000 1.402 329 R HN 0.659 nan 8.270 nan 0.000 0.540 330 H N -0.306 118.737 119.070 -0.045 0.000 2.495 330 H HA 0.678 5.234 4.556 -0.001 0.000 0.348 330 H C 0.330 175.690 175.328 0.053 0.000 1.113 330 H CA -0.439 55.587 56.048 -0.036 0.000 1.195 330 H CB 1.389 31.133 29.762 -0.030 0.000 1.521 330 H HN -0.020 nan 8.280 nan 0.000 0.509 331 L N 0.736 122.057 121.223 0.165 0.000 2.301 331 L HA 0.558 4.898 4.340 -0.001 0.000 0.264 331 L C 1.000 178.056 176.870 0.310 0.000 1.016 331 L CA -0.947 54.061 54.840 0.280 0.000 0.821 331 L CB 1.878 44.082 42.059 0.241 0.000 1.346 331 L HN 0.714 nan 8.230 nan 0.000 0.429 332 A N 0.302 123.337 122.820 0.359 0.000 2.072 332 A HA 0.051 4.371 4.320 -0.001 0.000 0.216 332 A C 0.586 178.404 177.584 0.390 0.000 1.156 332 A CA 0.791 53.084 52.037 0.426 0.000 0.701 332 A CB -0.050 19.241 19.000 0.485 0.000 0.816 332 A HN 0.752 nan 8.150 nan 0.000 0.458 333 E N -0.951 119.390 120.200 0.236 0.000 2.275 333 E HA 0.550 4.900 4.350 -0.001 0.000 0.270 333 E C -1.664 174.988 176.600 0.087 0.000 0.882 333 E CA -0.889 55.513 56.400 0.003 0.000 0.758 333 E CB 1.368 31.048 29.700 -0.035 0.000 1.195 333 E HN 0.413 nan 8.360 nan 0.000 0.419 334 Y N 0.579 120.775 120.300 -0.174 0.000 2.638 334 Y HA 0.732 5.281 4.550 -0.001 0.000 0.335 334 Y C -1.560 174.289 175.900 -0.085 0.000 1.155 334 Y CA -1.242 56.805 58.100 -0.089 0.000 1.046 334 Y CB 0.880 39.303 38.460 -0.062 0.000 1.303 334 Y HN 0.447 nan 8.280 nan 0.000 0.460 335 A N 2.221 125.080 122.820 0.064 0.000 2.302 335 A HA 0.320 4.640 4.320 -0.001 0.000 0.295 335 A C -1.285 176.387 177.584 0.148 0.000 1.235 335 A CA -0.271 51.785 52.037 0.032 0.000 0.876 335 A CB -0.685 18.373 19.000 0.097 0.000 1.133 335 A HN 0.921 nan 8.150 nan 0.000 0.533 336 H N 2.466 121.471 119.070 -0.109 0.000 2.551 336 H HA 0.470 5.026 4.556 -0.001 0.000 0.321 336 H C -1.111 174.253 175.328 0.061 0.000 1.028 336 H CA -0.755 55.296 56.048 0.005 0.000 1.215 336 H CB 1.136 30.781 29.762 -0.195 0.000 1.414 336 H HN 0.383 nan 8.280 nan 0.000 0.480 337 V N 6.410 126.509 119.914 0.310 0.000 2.353 337 V HA 0.139 4.259 4.120 -0.001 0.000 0.264 337 V C -0.145 176.012 176.094 0.106 0.000 1.049 337 V CA -0.201 62.227 62.300 0.212 0.000 0.896 337 V CB 0.747 32.732 31.823 0.270 0.000 1.025 337 V HN 0.814 nan 8.190 nan 0.000 0.475 338 E N 3.346 123.492 120.200 -0.090 0.000 2.222 338 E HA 0.806 5.156 4.350 -0.001 0.000 0.267 338 E C -0.468 175.941 176.600 -0.320 0.000 0.884 338 E CA -0.642 55.593 56.400 -0.274 0.000 0.764 338 E CB 2.557 32.029 29.700 -0.381 0.000 1.169 338 E HN 0.728 nan 8.360 nan 0.000 0.413 339 A N 2.597 125.083 122.820 -0.555 0.000 2.413 339 A HA 0.712 5.031 4.320 -0.001 0.000 0.307 339 A C -1.020 176.400 177.584 -0.272 0.000 1.087 339 A CA -0.583 51.217 52.037 -0.395 0.000 0.750 339 A CB 1.849 20.622 19.000 -0.378 0.000 1.296 339 A HN 0.579 nan 8.150 nan 0.000 0.423 340 E N -0.409 119.764 120.200 -0.044 0.000 2.308 340 E HA 0.626 4.976 4.350 -0.001 0.000 0.275 340 E C -1.804 174.812 176.600 0.027 0.000 0.890 340 E CA -0.220 56.177 56.400 -0.006 0.000 0.754 340 E CB 1.851 31.540 29.700 -0.018 0.000 1.207 340 E HN 0.745 nan 8.360 nan 0.000 0.426 341 C N 5.785 125.109 119.300 0.040 0.000 2.481 341 C HA 0.640 5.099 4.460 -0.001 0.000 0.324 341 C C -2.449 172.527 174.990 -0.022 0.000 1.170 341 C CA -1.370 57.648 59.018 0.000 0.000 1.361 341 C CB 1.509 29.288 27.740 0.067 0.000 1.977 341 C HN 0.584 nan 8.230 nan 0.000 0.459 342 P HA 0.350 nan 4.420 nan 0.000 0.277 342 P C -0.527 176.710 177.300 -0.105 0.000 1.240 342 P CA 0.214 63.172 63.100 -0.235 0.000 0.798 342 P CB 0.319 31.844 31.700 -0.292 0.000 0.979 343 F N -0.963 118.953 119.950 -0.057 0.000 2.891 343 F HA -0.225 4.301 4.527 -0.001 0.000 0.272 343 F C 0.738 176.496 175.800 -0.070 0.000 1.004 343 F CA 0.758 58.704 58.000 -0.090 0.000 0.938 343 F CB -2.034 36.920 39.000 -0.076 0.000 0.939 343 F HN 0.256 nan 8.300 nan 0.000 0.833 344 I N -2.604 117.990 120.570 0.040 0.000 3.239 344 I HA 0.952 5.122 4.170 -0.001 0.000 0.314 344 I C 0.228 176.341 176.117 -0.006 0.000 1.126 344 I CA -0.647 60.674 61.300 0.035 0.000 0.973 344 I CB 2.522 40.553 38.000 0.051 0.000 1.252 344 I HN 0.053 nan 8.210 nan 0.000 0.463 345 T N -0.499 114.061 114.554 0.011 0.000 2.940 345 T HA 0.388 4.738 4.350 -0.001 0.000 0.288 345 T C 0.589 175.304 174.700 0.025 0.000 1.045 345 T CA -0.708 61.396 62.100 0.007 0.000 1.018 345 T CB 1.804 70.682 68.868 0.016 0.000 1.151 345 T HN 0.760 nan 8.240 nan 0.000 0.529 346 L N 0.735 121.975 121.223 0.028 0.000 2.079 346 L HA -0.001 4.339 4.340 -0.001 0.000 0.210 346 L C 1.794 178.687 176.870 0.039 0.000 1.081 346 L CA 2.071 56.936 54.840 0.042 0.000 0.752 346 L CB -1.071 41.015 42.059 0.044 0.000 0.896 346 L HN 0.743 nan 8.230 nan 0.000 0.433 347 D N -0.247 120.171 120.400 0.030 0.000 2.144 347 D HA -0.170 4.469 4.640 -0.001 0.000 0.199 347 D C 1.795 178.108 176.300 0.022 0.000 0.984 347 D CA 1.338 55.351 54.000 0.022 0.000 0.834 347 D CB -0.196 40.614 40.800 0.017 0.000 0.955 347 D HN 0.436 nan 8.370 nan 0.000 0.465 348 D N 0.162 120.581 120.400 0.031 0.000 2.104 348 D HA -0.138 4.501 4.640 -0.001 0.000 0.194 348 D C 2.193 178.528 176.300 0.059 0.000 0.994 348 D CA 0.387 54.412 54.000 0.042 0.000 0.830 348 D CB -0.432 40.399 40.800 0.052 0.000 0.959 348 D HN 0.141 nan 8.370 nan 0.000 0.452 349 L N 0.541 121.809 121.223 0.075 0.000 2.043 349 L HA -0.159 4.181 4.340 -0.001 0.000 0.212 349 L C 2.297 179.199 176.870 0.054 0.000 1.075 349 L CA 1.584 56.490 54.840 0.110 0.000 0.752 349 L CB -0.427 41.706 42.059 0.123 0.000 0.891 349 L HN -0.006 nan 8.230 nan 0.000 0.432 350 M N -1.280 118.335 119.600 0.026 0.000 2.132 350 M HA -0.183 4.296 4.480 -0.001 0.000 0.263 350 M C 2.123 178.387 176.300 -0.060 0.000 1.065 350 M CA 1.658 56.951 55.300 -0.012 0.000 1.122 350 M CB -0.507 32.095 32.600 0.003 0.000 1.365 350 M HN 0.295 nan 8.290 nan 0.000 0.411 351 E N 0.649 120.822 120.200 -0.045 0.000 2.085 351 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 351 E C 1.975 178.523 176.600 -0.086 0.000 0.994 351 E CA 1.305 57.660 56.400 -0.074 0.000 0.801 351 E CB -0.108 29.571 29.700 -0.035 0.000 0.743 351 E HN 0.483 nan 8.360 nan 0.000 0.453 352 K N 0.376 120.763 120.400 -0.022 0.000 2.097 352 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 352 K C 2.172 178.686 176.600 -0.143 0.000 1.050 352 K CA 0.925 57.223 56.287 0.018 0.000 0.938 352 K CB -0.086 32.529 32.500 0.191 0.000 0.718 352 K HN 0.118 nan 8.250 nan 0.000 0.442 353 I N 1.202 121.612 120.570 -0.267 0.000 2.142 353 I HA -0.293 3.877 4.170 -0.001 0.000 0.240 353 I C 2.668 178.586 176.117 -0.331 0.000 1.078 353 I CA 1.360 62.391 61.300 -0.448 0.000 1.343 353 I CB -0.264 37.511 38.000 -0.375 0.000 1.046 353 I HN 0.275 nan 8.210 nan 0.000 0.405 354 E N 1.011 121.014 120.200 -0.329 0.000 2.085 354 E HA -0.333 4.017 4.350 -0.001 0.000 0.194 354 E C 2.027 178.341 176.600 -0.477 0.000 0.994 354 E CA 1.831 57.880 56.400 -0.585 0.000 0.801 354 E CB 0.014 29.219 29.700 -0.825 0.000 0.743 354 E HN 0.381 nan 8.360 nan 0.000 0.453 355 E N 0.453 120.452 120.200 -0.334 0.000 2.072 355 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 355 E C 2.068 178.401 176.600 -0.445 0.000 0.985 355 E CA 1.025 57.263 56.400 -0.269 0.000 0.801 355 E CB -0.395 29.242 29.700 -0.105 0.000 0.750 355 E HN 0.329 nan 8.360 nan 0.000 0.452 356 L N -0.207 120.696 121.223 -0.533 0.000 1.989 356 L HA -0.157 4.182 4.340 -0.001 0.000 0.211 356 L C 2.248 178.773 176.870 -0.575 0.000 1.071 356 L CA 1.749 56.077 54.840 -0.853 0.000 0.749 356 L CB -0.786 40.942 42.059 -0.552 0.000 0.890 356 L HN 0.130 nan 8.230 nan 0.000 0.431 357 V N -0.905 118.817 119.914 -0.320 0.000 2.261 357 V HA -0.354 3.766 4.120 -0.001 0.000 0.246 357 V C 2.626 178.752 176.094 0.052 0.000 1.047 357 V CA 2.017 64.281 62.300 -0.060 0.000 1.015 357 V CB -0.732 31.148 31.823 0.096 0.000 0.642 357 V HN 0.691 nan 8.190 nan 0.000 0.446 358 C N -0.140 119.140 119.300 -0.034 0.000 2.453 358 C HA -0.142 4.318 4.460 -0.001 0.000 0.277 358 C C 2.644 177.628 174.990 -0.010 0.000 1.262 358 C CA 1.217 60.254 59.018 0.031 0.000 1.718 358 C CB -0.960 26.745 27.740 -0.060 0.000 2.031 358 C HN 0.695 nan 8.230 nan 0.000 0.480 359 D N 0.306 120.618 120.400 -0.147 0.000 2.144 359 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 359 D C 2.098 178.339 176.300 -0.100 0.000 0.978 359 D CA 1.487 55.413 54.000 -0.124 0.000 0.833 359 D CB -0.088 40.613 40.800 -0.166 0.000 0.961 359 D HN 0.360 nan 8.370 nan 0.000 0.470 360 T N -0.664 113.785 114.554 -0.175 0.000 2.684 360 T HA -0.135 4.215 4.350 -0.001 0.000 0.267 360 T C 2.065 176.816 174.700 0.084 0.000 1.036 360 T CA 1.271 63.326 62.100 -0.075 0.000 1.148 360 T CB -0.395 68.380 68.868 -0.155 0.000 0.863 360 T HN -0.006 nan 8.240 nan 0.000 0.436 361 V N 2.044 122.067 119.914 0.181 0.000 2.295 361 V HA -0.168 3.952 4.120 -0.001 0.000 0.246 361 V C 2.367 178.546 176.094 0.142 0.000 1.049 361 V CA 1.748 64.182 62.300 0.222 0.000 1.024 361 V CB -0.590 31.465 31.823 0.387 0.000 0.648 361 V HN 0.425 nan 8.190 nan 0.000 0.447 362 D N -0.049 120.416 120.400 0.110 0.000 2.123 362 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 362 D C 2.394 178.728 176.300 0.057 0.000 0.992 362 D CA 1.235 55.282 54.000 0.078 0.000 0.833 362 D CB -0.291 40.542 40.800 0.055 0.000 0.954 362 D HN 0.386 nan 8.370 nan 0.000 0.455 363 R N 0.128 120.656 120.500 0.046 0.000 2.081 363 R HA -0.042 4.297 4.340 -0.001 0.000 0.235 363 R C 2.586 178.909 176.300 0.038 0.000 1.131 363 R CA 0.529 56.652 56.100 0.039 0.000 0.960 363 R CB -0.372 29.948 30.300 0.032 0.000 0.856 363 R HN 0.215 nan 8.270 nan 0.000 0.436 364 L N 0.563 121.811 121.223 0.041 0.000 1.989 364 L HA -0.213 4.127 4.340 -0.001 0.000 0.211 364 L C 2.275 179.156 176.870 0.019 0.000 1.071 364 L CA 1.377 56.232 54.840 0.026 0.000 0.749 364 L CB -0.325 41.742 42.059 0.013 0.000 0.890 364 L HN 0.219 nan 8.230 nan 0.000 0.431 365 L N -0.873 120.371 121.223 0.035 0.000 2.291 365 L HA -0.104 4.236 4.340 -0.001 0.000 0.214 365 L C 2.521 179.413 176.870 0.036 0.000 1.120 365 L CA 0.653 55.517 54.840 0.040 0.000 0.799 365 L CB -0.565 41.540 42.059 0.076 0.000 0.925 365 L HN 0.219 nan 8.230 nan 0.000 0.446 366 A N -1.021 121.820 122.820 0.035 0.000 2.169 366 A HA -0.089 4.230 4.320 -0.001 0.000 0.212 366 A C 0.642 178.241 177.584 0.026 0.000 1.153 366 A CA 0.178 52.233 52.037 0.031 0.000 0.756 366 A CB -0.374 18.645 19.000 0.033 0.000 0.813 366 A HN 0.333 nan 8.150 nan 0.000 0.471 367 D N -0.660 119.754 120.400 0.023 0.000 2.295 367 D HA 0.208 4.847 4.640 -0.001 0.000 0.248 367 D C 1.132 177.442 176.300 0.016 0.000 1.154 367 D CA -0.312 53.700 54.000 0.020 0.000 0.857 367 D CB 0.695 41.507 40.800 0.019 0.000 1.117 367 D HN 0.128 nan 8.370 nan 0.000 0.468 368 E N 2.691 122.900 120.200 0.016 0.000 2.038 368 E HA -0.198 4.152 4.350 -0.001 0.000 0.195 368 E C 1.306 177.913 176.600 0.012 0.000 1.000 368 E CA 1.170 57.578 56.400 0.014 0.000 0.803 368 E CB 0.230 29.939 29.700 0.014 0.000 0.750 368 E HN 0.604 nan 8.360 nan 0.000 0.448 369 E N 0.502 120.709 120.200 0.012 0.000 2.038 369 E HA -0.184 4.166 4.350 -0.001 0.000 0.195 369 E C 2.030 178.634 176.600 0.007 0.000 1.000 369 E CA 1.151 57.558 56.400 0.011 0.000 0.803 369 E CB -0.658 29.050 29.700 0.013 0.000 0.750 369 E HN 0.281 nan 8.360 nan 0.000 0.448 370 A N 1.815 124.638 122.820 0.005 0.000 1.892 370 A HA -0.265 4.055 4.320 -0.001 0.000 0.218 370 A C 2.187 179.761 177.584 -0.018 0.000 1.188 370 A CA 2.269 54.303 52.037 -0.005 0.000 0.631 370 A CB -0.573 18.426 19.000 -0.002 0.000 0.822 370 A HN 0.239 nan 8.150 nan 0.000 0.447 371 K N -0.666 119.729 120.400 -0.009 0.000 2.097 371 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 371 K C 1.764 178.362 176.600 -0.005 0.000 1.049 371 K CA 1.496 57.778 56.287 -0.009 0.000 0.933 371 K CB -0.085 32.420 32.500 0.008 0.000 0.717 371 K HN 0.259 nan 8.250 nan 0.000 0.442 372 K N 0.673 121.075 120.400 0.004 0.000 2.103 372 K HA -0.090 4.229 4.320 -0.001 0.000 0.204 372 K C 2.136 178.750 176.600 0.024 0.000 1.052 372 K CA 0.477 56.771 56.287 0.012 0.000 0.945 372 K CB -0.386 32.118 32.500 0.008 0.000 0.722 372 K HN 0.114 nan 8.250 nan 0.000 0.443 373 L N 1.346 122.578 121.223 0.014 0.000 1.970 373 L HA -0.184 4.156 4.340 -0.001 0.000 0.212 373 L C 2.320 179.196 176.870 0.011 0.000 1.071 373 L CA 1.348 56.203 54.840 0.025 0.000 0.751 373 L CB -0.977 41.085 42.059 0.005 0.000 0.889 373 L HN 0.068 nan 8.230 nan 0.000 0.432 374 L N -0.205 120.990 121.223 -0.047 0.000 2.012 374 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 374 L C 2.573 179.397 176.870 -0.077 0.000 1.073 374 L CA 2.112 56.882 54.840 -0.117 0.000 0.748 374 L CB -0.888 41.053 42.059 -0.196 0.000 0.891 374 L HN 0.554 nan 8.230 nan 0.000 0.431 375 E N -1.667 118.519 120.200 -0.023 0.000 2.097 375 E HA -0.362 3.988 4.350 -0.001 0.000 0.196 375 E C 2.204 178.819 176.600 0.024 0.000 1.000 375 E CA 1.644 58.048 56.400 0.007 0.000 0.804 375 E CB -0.218 29.496 29.700 0.023 0.000 0.740 375 E HN 0.743 nan 8.360 nan 0.000 0.454 376 H N 0.148 119.189 119.070 -0.048 0.000 2.363 376 H HA -0.011 4.545 4.556 -0.001 0.000 0.301 376 H C 1.979 177.273 175.328 -0.057 0.000 1.074 376 H CA 2.010 58.028 56.048 -0.050 0.000 1.354 376 H CB -0.122 29.610 29.762 -0.049 0.000 1.397 376 H HN 0.187 nan 8.280 nan 0.000 0.516 377 I N -0.495 119.982 120.570 -0.156 0.000 2.286 377 I HA -0.144 4.026 4.170 -0.001 0.000 0.245 377 I C 0.476 176.479 176.117 -0.189 0.000 1.104 377 I CA 1.119 62.294 61.300 -0.209 0.000 1.397 377 I CB 0.022 37.947 38.000 -0.125 0.000 1.072 377 I HN 0.232 nan 8.210 nan 0.000 0.417 378 N N 0.185 118.795 118.700 -0.149 0.000 2.725 378 N HA 0.164 4.904 4.740 -0.001 0.000 0.248 378 N C -2.002 173.472 175.510 -0.060 0.000 1.402 378 N CA -1.748 51.231 53.050 -0.118 0.000 0.766 378 N CB 0.739 39.132 38.487 -0.156 0.000 1.223 378 N HN -0.143 nan 8.380 nan 0.000 0.515 379 P HA -0.092 nan 4.420 nan 0.000 0.218 379 P C 0.371 177.670 177.300 -0.002 0.000 1.148 379 P CA 1.079 64.163 63.100 -0.026 0.000 0.822 379 P CB 0.423 32.101 31.700 -0.037 0.000 0.784 380 K N -0.738 119.656 120.400 -0.010 0.000 2.500 380 K HA 0.153 4.473 4.320 -0.001 0.000 0.206 380 K C 0.268 176.861 176.600 -0.012 0.000 1.034 380 K CA -0.916 55.362 56.287 -0.015 0.000 1.179 380 K CB -1.001 31.476 32.500 -0.038 0.000 0.884 380 K HN 0.185 nan 8.250 nan 0.000 0.493 381 F N 3.376 123.248 119.950 -0.129 0.000 2.578 381 F HA -0.071 4.455 4.527 -0.000 0.000 0.376 381 F C 0.362 176.096 175.800 -0.110 0.000 1.085 381 F CA 0.202 58.104 58.000 -0.163 0.000 1.260 381 F CB 0.523 39.392 39.000 -0.218 0.000 1.095 381 F HN 0.092 nan 8.300 nan 0.000 0.573 382 Q N 6.571 125.860 119.800 -0.851 0.000 2.394 382 Q HA 0.546 4.885 4.340 -0.001 0.000 0.273 382 Q C -2.796 172.607 176.000 -0.995 0.000 1.089 382 Q CA -2.587 52.831 55.803 -0.641 0.000 0.812 382 Q CB 1.420 29.976 28.738 -0.304 0.000 1.353 382 Q HN 0.345 nan 8.270 nan 0.000 0.438 383 P HA 0.096 nan 4.420 nan 0.000 0.269 383 P C -2.280 174.985 177.300 -0.058 0.000 1.209 383 P CA -0.735 62.306 63.100 -0.098 0.000 0.776 383 P CB -0.423 31.334 31.700 0.094 0.000 0.876 384 P HA 0.170 nan 4.420 nan 0.000 0.272 384 P C -0.235 177.155 177.300 0.150 0.000 1.230 384 P CA -0.046 63.133 63.100 0.132 0.000 0.788 384 P CB 0.795 32.626 31.700 0.219 0.000 0.949 385 E N 1.080 121.340 120.200 0.100 0.000 2.373 385 E HA 0.235 4.585 4.350 -0.001 0.000 0.263 385 E C 0.228 176.943 176.600 0.192 0.000 1.073 385 E CA -0.296 56.164 56.400 0.099 0.000 0.894 385 E CB 0.674 30.399 29.700 0.042 0.000 1.008 385 E HN 0.263 nan 8.360 nan 0.000 0.420 386 R N 2.268 122.834 120.500 0.111 0.000 2.740 386 R HA 0.410 4.750 4.340 -0.001 0.000 0.282 386 R C -2.129 174.193 176.300 0.037 0.000 0.969 386 R CA -1.745 54.397 56.100 0.069 0.000 0.918 386 R CB 1.084 31.377 30.300 -0.013 0.000 1.175 386 R HN 0.536 nan 8.270 nan 0.000 0.464 387 P HA 0.232 nan 4.420 nan 0.000 0.274 387 P C -0.539 176.854 177.300 0.155 0.000 1.246 387 P CA -0.328 62.775 63.100 0.004 0.000 0.795 387 P CB 0.423 32.114 31.700 -0.015 0.000 1.006 388 F N -0.035 119.883 119.950 -0.055 0.000 2.450 388 F HA 0.103 4.630 4.527 -0.001 0.000 0.339 388 F C 1.140 176.901 175.800 -0.066 0.000 1.146 388 F CA -1.135 56.823 58.000 -0.070 0.000 1.267 388 F CB -0.555 38.391 39.000 -0.090 0.000 1.178 388 F HN 0.115 nan 8.300 nan 0.000 0.585 389 L N 3.122 124.401 121.223 0.093 0.000 2.499 389 L HA 0.152 4.491 4.340 -0.001 0.000 0.273 389 L C -0.146 176.730 176.870 0.011 0.000 1.195 389 L CA 0.148 54.993 54.840 0.009 0.000 0.882 389 L CB 0.014 42.033 42.059 -0.066 0.000 1.133 389 L HN 0.426 nan 8.230 nan 0.000 0.483 390 R N 5.406 125.908 120.500 0.002 0.000 2.294 390 R HA 0.643 4.983 4.340 -0.001 0.000 0.319 390 R C -0.839 175.440 176.300 -0.035 0.000 0.984 390 R CA -0.028 56.066 56.100 -0.010 0.000 0.861 390 R CB 1.296 31.596 30.300 -0.000 0.000 1.104 390 R HN 0.656 nan 8.270 nan 0.000 0.451 391 M N 1.746 121.310 119.600 -0.059 0.000 2.259 391 M HA 0.311 4.790 4.480 -0.001 0.000 0.304 391 M C -0.454 175.793 176.300 -0.089 0.000 1.019 391 M CA -0.566 54.689 55.300 -0.075 0.000 0.922 391 M CB 2.344 34.875 32.600 -0.115 0.000 1.600 391 M HN 0.422 nan 8.290 nan 0.000 0.433 392 E N 1.044 121.207 120.200 -0.062 0.000 2.404 392 E HA -0.052 4.297 4.350 -0.001 0.000 0.261 392 E C 0.156 176.707 176.600 -0.082 0.000 1.074 392 E CA 0.171 56.534 56.400 -0.062 0.000 0.917 392 E CB 1.070 30.771 29.700 0.001 0.000 0.965 392 E HN 0.649 nan 8.360 nan 0.000 0.433 393 Y N 3.607 123.743 120.300 -0.274 0.000 2.256 393 Y HA -0.257 4.293 4.550 -0.001 0.000 0.288 393 Y C 2.140 178.008 175.900 -0.053 0.000 1.155 393 Y CA 2.084 60.015 58.100 -0.282 0.000 1.203 393 Y CB 0.079 38.279 38.460 -0.433 0.000 0.980 393 Y HN 0.481 nan 8.280 nan 0.000 0.530 394 K N -0.573 119.904 120.400 0.127 0.000 2.148 394 K HA -0.146 4.174 4.320 -0.001 0.000 0.204 394 K C 1.359 177.970 176.600 0.018 0.000 1.050 394 K CA 1.731 58.115 56.287 0.160 0.000 0.942 394 K CB -0.347 32.307 32.500 0.257 0.000 0.724 394 K HN 0.250 nan 8.250 nan 0.000 0.446 395 D N 1.713 122.111 120.400 -0.003 0.000 2.144 395 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 395 D C 2.093 178.392 176.300 -0.002 0.000 0.978 395 D CA 1.497 55.502 54.000 0.008 0.000 0.833 395 D CB -0.193 40.609 40.800 0.005 0.000 0.961 395 D HN 0.413 nan 8.370 nan 0.000 0.470 396 A N 1.572 124.327 122.820 -0.108 0.000 1.877 396 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 396 A C 2.246 179.740 177.584 -0.150 0.000 1.186 396 A CA 0.854 52.806 52.037 -0.141 0.000 0.620 396 A CB -0.556 18.303 19.000 -0.236 0.000 0.822 396 A HN 0.090 nan 8.150 nan 0.000 0.443 397 I N 0.033 120.424 120.570 -0.298 0.000 2.208 397 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 397 I C 2.398 178.494 176.117 -0.035 0.000 1.097 397 I CA 1.964 63.128 61.300 -0.226 0.000 1.363 397 I CB -1.139 36.737 38.000 -0.207 0.000 1.051 397 I HN 0.447 nan 8.210 nan 0.000 0.413 398 K N -0.147 120.265 120.400 0.019 0.000 2.009 398 K HA -0.266 4.054 4.320 -0.001 0.000 0.210 398 K C 2.278 178.940 176.600 0.104 0.000 1.049 398 K CA 2.001 58.324 56.287 0.059 0.000 0.929 398 K CB -0.394 32.143 32.500 0.062 0.000 0.714 398 K HN 0.280 nan 8.250 nan 0.000 0.440 399 W N 1.483 122.778 121.300 -0.009 0.000 2.318 399 W HA -0.228 4.432 4.660 -0.001 0.000 0.313 399 W C 1.627 178.233 176.519 0.145 0.000 1.221 399 W CA 1.615 59.017 57.345 0.095 0.000 1.266 399 W CB -0.248 29.209 29.460 -0.005 0.000 1.150 399 W HN 0.056 nan 8.180 nan 0.000 0.496 400 L N 0.059 121.467 121.223 0.307 0.000 2.083 400 L HA -0.269 4.070 4.340 -0.001 0.000 0.209 400 L C 2.604 179.503 176.870 0.048 0.000 1.083 400 L CA 1.608 56.526 54.840 0.130 0.000 0.752 400 L CB -0.961 40.906 42.059 -0.319 0.000 0.899 400 L HN 0.104 nan 8.230 nan 0.000 0.433 401 Q N -0.256 119.569 119.800 0.041 0.000 2.046 401 Q HA -0.211 4.129 4.340 -0.001 0.000 0.200 401 Q C 2.065 178.029 176.000 -0.060 0.000 0.975 401 Q CA 1.446 57.276 55.803 0.044 0.000 0.836 401 Q CB -0.043 28.729 28.738 0.057 0.000 0.896 401 Q HN 0.496 nan 8.270 nan 0.000 0.428 402 E N -0.417 119.695 120.200 -0.146 0.000 2.274 402 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 402 E C 0.720 176.978 176.600 -0.570 0.000 0.996 402 E CA 0.678 56.883 56.400 -0.325 0.000 0.840 402 E CB 0.148 29.630 29.700 -0.364 0.000 0.772 402 E HN 0.460 nan 8.360 nan 0.000 0.491 403 H N -0.157 118.665 119.070 -0.414 0.000 2.542 403 H HA 0.224 4.779 4.556 -0.001 0.000 0.283 403 H C -0.314 174.900 175.328 -0.189 0.000 1.059 403 H CA -0.233 55.562 56.048 -0.421 0.000 1.162 403 H CB 0.295 29.512 29.762 -0.909 0.000 1.539 403 H HN 0.025 nan 8.280 nan 0.000 0.543 404 N N 0.607 119.271 118.700 -0.061 0.000 2.738 404 N HA -0.153 4.587 4.740 -0.001 0.000 0.249 404 N C -0.909 174.612 175.510 0.018 0.000 1.047 404 N CA 0.481 53.524 53.050 -0.011 0.000 0.707 404 N CB -1.195 37.273 38.487 -0.033 0.000 0.937 404 N HN 0.094 nan 8.380 nan 0.000 0.545 405 V N 0.990 120.949 119.914 0.076 0.000 2.432 405 V HA 0.162 4.282 4.120 -0.001 0.000 0.275 405 V C 0.791 177.033 176.094 0.247 0.000 1.043 405 V CA -0.475 61.876 62.300 0.085 0.000 0.925 405 V CB 1.578 33.486 31.823 0.142 0.000 0.985 405 V HN 0.176 nan 8.190 nan 0.000 0.466 406 E N 3.769 124.041 120.200 0.121 0.000 2.283 406 E HA 0.408 4.758 4.350 -0.001 0.000 0.271 406 E C -0.387 176.227 176.600 0.024 0.000 1.031 406 E CA -0.912 55.526 56.400 0.063 0.000 0.868 406 E CB 0.900 30.589 29.700 -0.019 0.000 1.094 406 E HN 0.739 nan 8.360 nan 0.000 0.401 407 N N 0.643 119.129 118.700 -0.358 0.000 2.285 407 N HA -0.131 4.609 4.740 -0.001 0.000 0.262 407 N C 0.756 176.133 175.510 -0.222 0.000 1.299 407 N CA -0.032 52.739 53.050 -0.464 0.000 0.930 407 N CB 0.139 38.145 38.487 -0.802 0.000 1.157 407 N HN 0.780 nan 8.380 nan 0.000 0.532 408 E N -1.200 118.815 120.200 -0.308 0.000 2.265 408 E HA -0.156 4.193 4.350 -0.001 0.000 0.196 408 E C 0.614 176.918 176.600 -0.493 0.000 0.996 408 E CA 1.012 57.158 56.400 -0.423 0.000 0.832 408 E CB -0.620 28.737 29.700 -0.571 0.000 0.756 408 E HN 0.610 nan 8.360 nan 0.000 0.491 409 F N 0.676 120.564 119.950 -0.102 0.000 2.797 409 F HA 0.330 4.857 4.527 -0.001 0.000 0.302 409 F C 1.593 177.342 175.800 -0.084 0.000 1.130 409 F CA 0.351 58.299 58.000 -0.086 0.000 1.387 409 F CB 0.755 39.700 39.000 -0.092 0.000 1.107 409 F HN 0.193 nan 8.300 nan 0.000 0.577 410 G N 0.535 109.340 108.800 0.008 0.000 2.136 410 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.242 410 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.242 410 G C -0.151 174.743 174.900 -0.011 0.000 0.989 410 G CA -0.326 44.768 45.100 -0.010 0.000 0.682 410 G HN 0.314 nan 8.290 nan 0.000 0.522 411 N N 0.657 119.342 118.700 -0.024 0.000 2.430 411 N HA 0.584 5.324 4.740 -0.001 0.000 0.298 411 N C 0.670 176.129 175.510 -0.086 0.000 1.130 411 N CA 0.300 53.325 53.050 -0.041 0.000 0.894 411 N CB 1.289 39.756 38.487 -0.033 0.000 1.209 411 N HN 0.439 nan 8.380 nan 0.000 0.503 412 T N -1.187 113.350 114.554 -0.030 0.000 2.855 412 T HA 0.254 4.603 4.350 -0.001 0.000 0.314 412 T C 0.394 175.096 174.700 0.004 0.000 1.077 412 T CA -0.135 61.982 62.100 0.028 0.000 1.095 412 T CB -0.029 68.872 68.868 0.055 0.000 0.987 412 T HN 0.175 nan 8.240 nan 0.000 0.546 413 F N 0.940 120.919 119.950 0.048 0.000 2.410 413 F HA 0.409 4.936 4.527 -0.001 0.000 0.334 413 F C 1.293 177.132 175.800 0.066 0.000 1.134 413 F CA 0.065 58.102 58.000 0.062 0.000 1.227 413 F CB 1.077 40.112 39.000 0.058 0.000 1.194 413 F HN 0.599 nan 8.300 nan 0.000 0.571 414 T N 2.902 117.603 114.554 0.245 0.000 2.841 414 T HA 0.149 4.499 4.350 -0.001 0.000 0.285 414 T C -1.186 173.665 174.700 0.253 0.000 0.991 414 T CA -0.507 61.717 62.100 0.206 0.000 0.966 414 T CB 0.477 69.422 68.868 0.128 0.000 0.962 414 T HN 0.365 nan 8.240 nan 0.000 0.438 415 Y N 2.447 122.839 120.300 0.154 0.000 2.944 415 Y HA 0.237 4.786 4.550 -0.000 0.000 0.340 415 Y C 1.334 177.376 175.900 0.237 0.000 1.275 415 Y CA 2.078 60.286 58.100 0.180 0.000 1.590 415 Y CB -0.132 38.410 38.460 0.137 0.000 1.218 415 Y HN 1.000 nan 8.280 nan 0.000 0.576 416 G N 3.461 112.085 108.800 -0.293 0.000 2.316 416 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.203 416 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.203 416 G C -0.016 174.921 174.900 0.061 0.000 0.999 416 G CA -0.022 44.992 45.100 -0.143 0.000 0.649 416 G HN 0.842 nan 8.290 nan 0.000 0.489 417 E N 1.202 121.506 120.200 0.174 0.000 2.349 417 E HA 0.514 4.864 4.350 -0.001 0.000 0.265 417 E C -0.584 176.191 176.600 0.292 0.000 1.064 417 E CA -0.390 56.125 56.400 0.192 0.000 0.886 417 E CB 1.140 30.943 29.700 0.172 0.000 1.036 417 E HN 0.094 nan 8.360 nan 0.000 0.413 418 D N 1.885 122.416 120.400 0.218 0.000 2.458 418 D HA 0.046 4.685 4.640 -0.001 0.000 0.243 418 D C -0.614 175.882 176.300 0.327 0.000 1.146 418 D CA -0.079 54.058 54.000 0.229 0.000 0.877 418 D CB 0.446 41.320 40.800 0.123 0.000 1.176 418 D HN 0.395 nan 8.370 nan 0.000 0.461 419 I N 3.822 124.609 120.570 0.361 0.000 2.294 419 I HA 0.274 4.443 4.170 -0.001 0.000 0.295 419 I C 0.850 177.106 176.117 0.230 0.000 1.098 419 I CA -0.531 60.978 61.300 0.349 0.000 1.277 419 I CB 0.629 38.757 38.000 0.214 0.000 1.434 419 I HN 0.436 nan 8.210 nan 0.000 0.498 420 A N 5.625 128.576 122.820 0.217 0.000 2.267 420 A HA 0.254 4.574 4.320 -0.001 0.000 0.271 420 A C 1.198 178.841 177.584 0.099 0.000 1.131 420 A CA -0.198 51.906 52.037 0.112 0.000 0.818 420 A CB 0.381 19.405 19.000 0.041 0.000 1.118 420 A HN 0.774 nan 8.150 nan 0.000 0.501 421 E N -0.311 119.924 120.200 0.058 0.000 2.072 421 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 421 E C 2.202 178.839 176.600 0.062 0.000 0.985 421 E CA 1.180 57.615 56.400 0.059 0.000 0.801 421 E CB -0.259 29.475 29.700 0.057 0.000 0.750 421 E HN 0.721 nan 8.360 nan 0.000 0.452 422 A N 1.642 124.493 122.820 0.052 0.000 1.908 422 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 422 A C 2.392 180.051 177.584 0.126 0.000 1.181 422 A CA 1.857 53.934 52.037 0.066 0.000 0.627 422 A CB -0.625 18.390 19.000 0.025 0.000 0.818 422 A HN 0.297 nan 8.150 nan 0.000 0.445 423 A N -0.666 122.243 122.820 0.148 0.000 1.872 423 A HA -0.122 4.197 4.320 -0.001 0.000 0.214 423 A C 1.990 179.663 177.584 0.148 0.000 1.187 423 A CA 1.701 53.857 52.037 0.199 0.000 0.614 423 A CB -0.569 18.619 19.000 0.312 0.000 0.826 423 A HN 0.635 nan 8.150 nan 0.000 0.442 424 E N -0.426 119.831 120.200 0.095 0.000 2.049 424 E HA -0.271 4.079 4.350 -0.001 0.000 0.198 424 E C 2.307 178.908 176.600 0.002 0.000 1.007 424 E CA 1.623 58.044 56.400 0.034 0.000 0.809 424 E CB -0.139 29.591 29.700 0.050 0.000 0.749 424 E HN 0.567 nan 8.360 nan 0.000 0.450 425 R N -0.620 119.904 120.500 0.041 0.000 2.081 425 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 425 R C 2.304 178.622 176.300 0.029 0.000 1.131 425 R CA 1.485 57.598 56.100 0.021 0.000 0.960 425 R CB -0.397 29.931 30.300 0.046 0.000 0.856 425 R HN 0.247 nan 8.270 nan 0.000 0.436 426 F N 1.086 121.018 119.950 -0.029 0.000 2.134 426 F HA -0.206 4.321 4.527 -0.001 0.000 0.299 426 F C 2.305 178.061 175.800 -0.073 0.000 1.097 426 F CA 1.888 59.885 58.000 -0.004 0.000 1.264 426 F CB -0.190 38.850 39.000 0.068 0.000 1.001 426 F HN 0.013 nan 8.300 nan 0.000 0.479 427 M N -0.489 119.049 119.600 -0.104 0.000 2.117 427 M HA -0.193 4.287 4.480 -0.001 0.000 0.262 427 M C 1.833 177.740 176.300 -0.656 0.000 1.065 427 M CA 2.299 57.224 55.300 -0.623 0.000 1.114 427 M CB -0.428 31.801 32.600 -0.618 0.000 1.361 427 M HN 0.109 nan 8.290 nan 0.000 0.408 428 T N 0.327 114.644 114.554 -0.394 0.000 2.857 428 T HA -0.103 4.247 4.350 -0.001 0.000 0.266 428 T C 1.220 175.745 174.700 -0.292 0.000 1.048 428 T CA 1.399 63.299 62.100 -0.333 0.000 1.139 428 T CB -0.408 68.322 68.868 -0.231 0.000 0.874 428 T HN 0.411 nan 8.240 nan 0.000 0.455 429 D N 1.039 121.281 120.400 -0.264 0.000 2.144 429 D HA -0.046 4.594 4.640 -0.001 0.000 0.199 429 D C 2.278 178.408 176.300 -0.283 0.000 0.984 429 D CA 1.168 55.031 54.000 -0.228 0.000 0.834 429 D CB -0.366 40.319 40.800 -0.190 0.000 0.955 429 D HN 0.328 nan 8.370 nan 0.000 0.465 430 T N 0.449 114.750 114.554 -0.421 0.000 2.894 430 T HA 0.073 4.423 4.350 -0.001 0.000 0.258 430 T C 2.200 176.752 174.700 -0.245 0.000 1.043 430 T CA 0.239 62.121 62.100 -0.364 0.000 1.141 430 T CB 0.027 68.614 68.868 -0.469 0.000 0.873 430 T HN 0.114 nan 8.240 nan 0.000 0.449 431 I N 1.221 121.581 120.570 -0.351 0.000 2.493 431 I HA -0.080 4.090 4.170 -0.001 0.000 0.254 431 I C 0.980 176.973 176.117 -0.207 0.000 1.160 431 I CA 0.465 61.598 61.300 -0.279 0.000 1.445 431 I CB -0.367 37.380 38.000 -0.422 0.000 1.086 431 I HN 0.277 nan 8.210 nan 0.000 0.433 432 N N 1.814 120.382 118.700 -0.220 0.000 2.758 432 N HA -0.197 4.543 4.740 -0.001 0.000 0.248 432 N C -0.832 174.586 175.510 -0.153 0.000 1.076 432 N CA 0.866 53.818 53.050 -0.162 0.000 0.696 432 N CB -0.740 37.674 38.487 -0.123 0.000 0.979 432 N HN 0.438 nan 8.380 nan 0.000 0.550 433 K N -1.018 119.264 120.400 -0.198 0.000 2.551 433 K HA 0.466 4.785 4.320 -0.001 0.000 0.269 433 K C -2.877 173.531 176.600 -0.319 0.000 0.949 433 K CA -1.874 54.277 56.287 -0.227 0.000 0.849 433 K CB 1.777 34.158 32.500 -0.200 0.000 1.411 433 K HN -0.166 nan 8.250 nan 0.000 0.432 434 P HA 0.089 nan 4.420 nan 0.000 0.266 434 P C -0.910 176.123 177.300 -0.444 0.000 1.195 434 P CA 0.266 62.980 63.100 -0.644 0.000 0.768 434 P CB 0.369 31.235 31.700 -1.390 0.000 0.838 435 I N 2.927 123.310 120.570 -0.313 0.000 2.478 435 I HA 0.240 4.410 4.170 -0.001 0.000 0.287 435 I C -0.194 175.863 176.117 -0.099 0.000 1.042 435 I CA -0.679 60.507 61.300 -0.190 0.000 1.067 435 I CB 1.585 39.461 38.000 -0.207 0.000 1.233 435 I HN 0.067 nan 8.210 nan 0.000 0.431 436 L N 6.722 127.930 121.223 -0.025 0.000 2.356 436 L HA 0.252 4.592 4.340 -0.001 0.000 0.282 436 L C -0.353 176.508 176.870 -0.016 0.000 1.132 436 L CA -0.394 54.456 54.840 0.017 0.000 0.923 436 L CB 0.426 42.518 42.059 0.056 0.000 1.278 436 L HN 0.421 nan 8.230 nan 0.000 0.436 437 L N 4.900 126.117 121.223 -0.010 0.000 2.281 437 L HA 0.338 4.678 4.340 -0.001 0.000 0.285 437 L C -0.076 176.724 176.870 -0.117 0.000 1.074 437 L CA 0.214 55.009 54.840 -0.076 0.000 0.817 437 L CB 0.655 42.700 42.059 -0.023 0.000 1.168 437 L HN 0.669 nan 8.230 nan 0.000 0.434 438 N N 2.341 120.905 118.700 -0.227 0.000 2.405 438 N HA 0.649 5.388 4.740 -0.001 0.000 0.285 438 N C -1.196 174.157 175.510 -0.262 0.000 1.262 438 N CA -1.052 51.897 53.050 -0.168 0.000 0.773 438 N CB 1.005 39.473 38.487 -0.033 0.000 1.490 438 N HN 0.440 nan 8.380 nan 0.000 0.486 439 R N -0.729 119.709 120.500 -0.103 0.000 3.152 439 R HA -0.155 4.184 4.340 -0.001 0.000 0.252 439 R C -1.194 175.032 176.300 -0.124 0.000 0.930 439 R CA 0.209 56.279 56.100 -0.049 0.000 0.642 439 R CB -2.031 28.264 30.300 -0.007 0.000 1.205 439 R HN 0.442 nan 8.270 nan 0.000 0.452 440 F N 1.192 121.093 119.950 -0.081 0.000 2.382 440 F HA 0.290 4.817 4.527 -0.000 0.000 0.331 440 F C -1.258 174.344 175.800 -0.330 0.000 1.121 440 F CA -2.375 55.431 58.000 -0.324 0.000 1.183 440 F CB 0.365 39.209 39.000 -0.260 0.000 1.207 440 F HN 0.001 nan 8.300 nan 0.000 0.555 441 P HA 0.015 nan 4.420 nan 0.000 0.268 441 P C 0.380 177.616 177.300 -0.107 0.000 1.205 441 P CA 0.068 63.061 63.100 -0.177 0.000 0.771 441 P CB 0.824 32.375 31.700 -0.249 0.000 0.858 442 S N 2.351 118.014 115.700 -0.060 0.000 2.419 442 S HA -0.229 4.240 4.470 -0.001 0.000 0.233 442 S C 1.472 176.025 174.600 -0.079 0.000 1.016 442 S CA 1.376 59.535 58.200 -0.067 0.000 0.974 442 S CB -1.033 62.139 63.200 -0.048 0.000 0.786 442 S HN 0.648 nan 8.310 nan 0.000 0.492 443 E N 2.069 122.229 120.200 -0.066 0.000 2.268 443 E HA -0.080 4.269 4.350 -0.001 0.000 0.195 443 E C 1.745 178.303 176.600 -0.071 0.000 0.995 443 E CA 1.108 57.474 56.400 -0.058 0.000 0.836 443 E CB -0.707 28.973 29.700 -0.034 0.000 0.763 443 E HN 0.925 nan 8.360 nan 0.000 0.491 444 I N -2.032 118.479 120.570 -0.098 0.000 3.856 444 I HA 0.402 4.571 4.170 -0.001 0.000 0.333 444 I C -0.427 175.599 176.117 -0.151 0.000 1.525 444 I CA -0.790 60.448 61.300 -0.104 0.000 1.173 444 I CB 0.259 38.205 38.000 -0.090 0.000 1.175 444 I HN -0.179 nan 8.210 nan 0.000 0.424 445 K N 1.520 121.825 120.400 -0.158 0.000 2.509 445 K HA 0.708 5.028 4.320 -0.001 0.000 0.266 445 K C -0.537 175.918 176.600 -0.242 0.000 0.987 445 K CA -0.592 55.567 56.287 -0.213 0.000 0.868 445 K CB 2.263 34.641 32.500 -0.204 0.000 1.421 445 K HN 0.115 nan 8.250 nan 0.000 0.444 446 A N 0.741 123.341 122.820 -0.367 0.000 2.448 446 A HA 0.195 4.515 4.320 -0.001 0.000 0.239 446 A C 1.066 178.289 177.584 -0.602 0.000 1.080 446 A CA 0.154 51.882 52.037 -0.515 0.000 0.779 446 A CB -0.388 18.084 19.000 -0.880 0.000 1.026 446 A HN 0.733 nan 8.150 nan 0.000 0.499 447 F N 0.021 119.666 119.950 -0.508 0.000 2.293 447 F HA -0.141 4.385 4.527 -0.001 0.000 0.300 447 F C 1.440 177.021 175.800 -0.366 0.000 1.086 447 F CA 1.328 59.092 58.000 -0.393 0.000 1.375 447 F CB -0.855 37.916 39.000 -0.383 0.000 1.045 447 F HN 0.596 nan 8.300 nan 0.000 0.516 448 Y N -0.220 119.443 120.300 -1.061 0.000 2.529 448 Y HA 0.391 4.940 4.550 -0.001 0.000 0.290 448 Y C 0.518 176.232 175.900 -0.310 0.000 1.177 448 Y CA -1.419 56.235 58.100 -0.743 0.000 1.305 448 Y CB -1.395 36.586 38.460 -0.798 0.000 1.047 448 Y HN 0.030 nan 8.280 nan 0.000 0.522 449 M N 2.191 121.587 119.600 -0.341 0.000 2.146 449 M HA 0.158 4.637 4.480 -0.001 0.000 0.357 449 M C -0.131 176.140 176.300 -0.048 0.000 1.261 449 M CA -0.484 54.743 55.300 -0.121 0.000 1.106 449 M CB 1.158 33.635 32.600 -0.205 0.000 1.612 449 M HN 0.155 nan 8.290 nan 0.000 0.470 450 Q N 3.482 123.294 119.800 0.020 0.000 2.337 450 Q HA 0.101 4.441 4.340 -0.001 0.000 0.270 450 Q C -0.622 175.402 176.000 0.039 0.000 1.002 450 Q CA 0.345 56.178 55.803 0.051 0.000 0.888 450 Q CB 0.663 29.466 28.738 0.107 0.000 1.222 450 Q HN 0.360 nan 8.270 nan 0.000 0.400 451 R N 3.000 123.521 120.500 0.035 0.000 2.641 451 R HA 0.115 4.454 4.340 -0.001 0.000 0.269 451 R C -0.588 175.743 176.300 0.052 0.000 1.074 451 R CA -0.299 55.820 56.100 0.031 0.000 1.133 451 R CB -0.081 30.230 30.300 0.017 0.000 1.029 451 R HN 0.816 nan 8.270 nan 0.000 0.488 452 D N 0.269 120.696 120.400 0.046 0.000 2.382 452 D HA 0.160 4.800 4.640 -0.001 0.000 0.245 452 D C 1.039 177.371 176.300 0.053 0.000 1.120 452 D CA 0.291 54.323 54.000 0.052 0.000 0.890 452 D CB 1.063 41.891 40.800 0.047 0.000 1.201 452 D HN 0.482 nan 8.370 nan 0.000 0.433 453 A N 3.107 125.963 122.820 0.060 0.000 1.883 453 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 453 A C 1.910 179.520 177.584 0.044 0.000 1.186 453 A CA 1.587 53.660 52.037 0.059 0.000 0.624 453 A CB -0.572 18.467 19.000 0.065 0.000 0.822 453 A HN 0.801 nan 8.150 nan 0.000 0.444 454 Q N -1.600 118.224 119.800 0.040 0.000 2.187 454 Q HA -0.017 4.322 4.340 -0.001 0.000 0.199 454 Q C -0.260 175.758 176.000 0.031 0.000 0.957 454 Q CA 0.927 56.750 55.803 0.033 0.000 0.857 454 Q CB 0.280 29.037 28.738 0.031 0.000 0.929 454 Q HN 0.560 nan 8.270 nan 0.000 0.453 455 D N -0.499 119.922 120.400 0.035 0.000 2.575 455 D HA 0.068 4.708 4.640 -0.001 0.000 0.250 455 D C -0.496 175.826 176.300 0.037 0.000 1.279 455 D CA -0.223 53.798 54.000 0.036 0.000 0.925 455 D CB 0.733 41.560 40.800 0.046 0.000 1.261 455 D HN -0.047 nan 8.370 nan 0.000 0.567 456 N N 1.733 120.450 118.700 0.029 0.000 2.512 456 N HA -0.120 4.619 4.740 -0.001 0.000 0.183 456 N C 1.221 176.744 175.510 0.022 0.000 1.073 456 N CA 1.133 54.197 53.050 0.023 0.000 0.911 456 N CB 0.485 38.980 38.487 0.014 0.000 0.964 456 N HN 0.498 nan 8.380 nan 0.000 0.447 457 T N -2.036 112.539 114.554 0.035 0.000 3.088 457 T HA 0.188 4.537 4.350 -0.001 0.000 0.259 457 T C 1.126 175.847 174.700 0.035 0.000 1.122 457 T CA 0.059 62.182 62.100 0.039 0.000 1.095 457 T CB 0.166 69.075 68.868 0.068 0.000 0.930 457 T HN -0.033 nan 8.240 nan 0.000 0.508 458 L N 1.882 123.129 121.223 0.041 0.000 2.400 458 L HA 0.619 4.959 4.340 -0.001 0.000 0.264 458 L C 0.543 177.427 176.870 0.024 0.000 1.061 458 L CA -1.092 53.768 54.840 0.033 0.000 0.799 458 L CB 1.643 43.736 42.059 0.056 0.000 1.240 458 L HN 0.224 nan 8.230 nan 0.000 0.461 459 T N -3.487 111.084 114.554 0.029 0.000 2.924 459 T HA 0.331 4.681 4.350 -0.001 0.000 0.291 459 T C -0.308 174.427 174.700 0.057 0.000 1.045 459 T CA -0.886 61.233 62.100 0.033 0.000 1.015 459 T CB 1.606 70.482 68.868 0.014 0.000 1.103 459 T HN 0.504 nan 8.240 nan 0.000 0.496 460 E N 1.831 122.066 120.200 0.059 0.000 2.148 460 E HA 0.288 4.637 4.350 -0.001 0.000 0.308 460 E C -0.077 176.577 176.600 0.091 0.000 1.278 460 E CA -0.468 55.973 56.400 0.068 0.000 1.368 460 E CB -0.059 29.678 29.700 0.062 0.000 1.229 460 E HN 0.678 nan 8.360 nan 0.000 0.494 461 S N -0.155 115.621 115.700 0.126 0.000 2.578 461 S HA 0.681 5.151 4.470 -0.001 0.000 0.301 461 S C -0.478 174.260 174.600 0.230 0.000 1.091 461 S CA -0.907 57.408 58.200 0.193 0.000 1.032 461 S CB 2.469 65.829 63.200 0.266 0.000 1.064 461 S HN 0.109 nan 8.310 nan 0.000 0.508 462 V N 1.196 121.259 119.914 0.247 0.000 2.817 462 V HA 0.532 4.652 4.120 -0.001 0.000 0.303 462 V C -2.199 174.043 176.094 0.247 0.000 1.151 462 V CA -0.545 61.891 62.300 0.227 0.000 0.929 462 V CB 2.087 33.986 31.823 0.126 0.000 1.030 462 V HN 1.037 nan 8.190 nan 0.000 0.427 463 D N 4.516 125.093 120.400 0.294 0.000 2.342 463 D HA 0.518 5.157 4.640 -0.001 0.000 0.243 463 D C -0.837 175.530 176.300 0.111 0.000 1.019 463 D CA -0.160 53.956 54.000 0.193 0.000 0.864 463 D CB 2.385 43.317 40.800 0.220 0.000 1.315 463 D HN 0.530 nan 8.370 nan 0.000 0.468 464 L N 2.258 123.511 121.223 0.051 0.000 2.264 464 L HA 0.406 4.745 4.340 -0.001 0.000 0.289 464 L C -1.257 175.581 176.870 -0.054 0.000 1.044 464 L CA -0.260 54.576 54.840 -0.007 0.000 0.807 464 L CB 0.447 42.494 42.059 -0.020 0.000 1.192 464 L HN 0.255 nan 8.230 nan 0.000 0.425 465 L N 6.015 127.178 121.223 -0.100 0.000 2.309 465 L HA 0.567 4.907 4.340 -0.001 0.000 0.282 465 L C -0.333 176.391 176.870 -0.242 0.000 1.036 465 L CA -0.544 54.215 54.840 -0.136 0.000 0.806 465 L CB 1.548 43.535 42.059 -0.119 0.000 1.220 465 L HN 0.526 nan 8.230 nan 0.000 0.429 466 M N 2.913 122.366 119.600 -0.244 0.000 2.465 466 M HA 0.474 4.954 4.480 -0.001 0.000 0.316 466 M C -2.547 173.660 176.300 -0.155 0.000 1.121 466 M CA -2.625 52.469 55.300 -0.344 0.000 0.934 466 M CB 1.584 33.806 32.600 -0.630 0.000 1.692 466 M HN 0.107 nan 8.290 nan 0.000 0.444 467 P HA 0.188 nan 4.420 nan 0.000 0.265 467 P C 0.897 178.249 177.300 0.086 0.000 1.193 467 P CA 1.153 64.245 63.100 -0.014 0.000 0.765 467 P CB 0.465 32.163 31.700 -0.002 0.000 0.823 468 G N 1.151 109.965 108.800 0.022 0.000 2.199 468 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.254 468 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.254 468 G C 0.578 175.492 174.900 0.023 0.000 0.982 468 G CA 0.320 45.435 45.100 0.025 0.000 0.632 468 G HN 0.445 nan 8.290 nan 0.000 0.529 469 V N -1.069 118.862 119.914 0.028 0.000 3.161 469 V HA 0.636 4.756 4.120 -0.001 0.000 0.228 469 V C 1.894 177.986 176.094 -0.003 0.000 1.415 469 V CA 1.817 64.128 62.300 0.020 0.000 1.285 469 V CB 0.155 32.009 31.823 0.051 0.000 1.100 469 V HN 2.156 nan 8.190 nan 0.000 0.478 470 G N 0.904 109.690 108.800 -0.025 0.000 2.475 470 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.223 470 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.223 470 G C -0.169 174.703 174.900 -0.048 0.000 1.201 470 G CA 0.135 45.215 45.100 -0.034 0.000 0.962 470 G HN 0.510 nan 8.290 nan 0.000 0.586 471 E N 0.988 121.170 120.200 -0.030 0.000 2.415 471 E HA 0.305 4.655 4.350 -0.001 0.000 0.260 471 E C 1.561 178.141 176.600 -0.034 0.000 1.016 471 E CA 0.464 56.847 56.400 -0.028 0.000 0.924 471 E CB 0.054 29.744 29.700 -0.018 0.000 0.961 471 E HN 0.816 nan 8.360 nan 0.000 0.459 472 I N 1.613 122.169 120.570 -0.023 0.000 4.139 472 I HA 0.223 4.393 4.170 -0.001 0.000 0.320 472 I C -0.481 175.670 176.117 0.058 0.000 1.290 472 I CA -0.362 60.949 61.300 0.019 0.000 1.253 472 I CB 0.903 38.934 38.000 0.052 0.000 1.122 472 I HN 0.099 nan 8.210 nan 0.000 0.421 473 V N 1.786 121.731 119.914 0.052 0.000 2.709 473 V HA 0.810 4.930 4.120 -0.001 0.000 0.308 473 V C 0.006 176.170 176.094 0.116 0.000 1.062 473 V CA -0.489 61.875 62.300 0.106 0.000 0.901 473 V CB 1.580 33.432 31.823 0.049 0.000 1.003 473 V HN 0.301 nan 8.190 nan 0.000 0.425 474 G N 1.650 110.558 108.800 0.180 0.000 2.626 474 G HA2 0.751 4.711 3.960 -0.001 0.000 0.304 474 G HA3 0.751 4.711 3.960 -0.001 0.000 0.304 474 G C -0.401 174.638 174.900 0.232 0.000 1.385 474 G CA -0.129 45.069 45.100 0.163 0.000 0.957 474 G HN 1.154 nan 8.290 nan 0.000 0.504 475 G N -0.204 108.726 108.800 0.217 0.000 2.708 475 G HA2 0.896 4.856 3.960 -0.001 0.000 0.289 475 G HA3 0.896 4.856 3.960 -0.001 0.000 0.289 475 G C -0.732 174.292 174.900 0.207 0.000 1.416 475 G CA 0.061 45.310 45.100 0.249 0.000 0.829 475 G HN 1.721 nan 8.290 nan 0.000 0.480 476 S N -0.696 115.123 115.700 0.197 0.000 2.595 476 S HA 0.583 5.053 4.470 -0.001 0.000 0.270 476 S C -0.672 173.994 174.600 0.110 0.000 1.145 476 S CA -0.902 57.393 58.200 0.157 0.000 0.825 476 S CB 1.345 64.645 63.200 0.168 0.000 1.107 476 S HN 0.627 nan 8.310 nan 0.000 0.461 477 M N 2.239 121.880 119.600 0.068 0.000 2.240 477 M HA 0.453 4.933 4.480 -0.001 0.000 0.333 477 M C 0.199 176.491 176.300 -0.014 0.000 1.110 477 M CA 0.106 55.404 55.300 -0.005 0.000 1.173 477 M CB -0.045 32.551 32.600 -0.006 0.000 1.458 477 M HN 0.675 nan 8.290 nan 0.000 0.458 478 R N 1.794 122.201 120.500 -0.156 0.000 2.532 478 R HA 0.572 4.911 4.340 -0.001 0.000 0.295 478 R C -0.404 175.871 176.300 -0.042 0.000 0.968 478 R CA -0.960 55.062 56.100 -0.131 0.000 0.916 478 R CB 0.429 30.525 30.300 -0.339 0.000 1.124 478 R HN 0.702 nan 8.270 nan 0.000 0.463 479 I N 3.779 124.375 120.570 0.043 0.000 2.828 479 I HA -0.137 4.032 4.170 -0.001 0.000 0.292 479 I C 1.026 177.240 176.117 0.161 0.000 1.206 479 I CA 0.637 61.991 61.300 0.090 0.000 1.420 479 I CB 0.288 38.302 38.000 0.024 0.000 1.368 479 I HN 0.691 nan 8.210 nan 0.000 0.556 480 W N 5.691 126.965 121.300 -0.044 0.000 2.870 480 W HA 0.312 4.971 4.660 -0.001 0.000 0.358 480 W C -0.298 176.251 176.519 0.050 0.000 1.043 480 W CA -0.473 56.877 57.345 0.007 0.000 1.692 480 W CB -0.268 29.201 29.460 0.015 0.000 1.100 480 W HN 0.232 nan 8.180 nan 0.000 0.557 481 K N 1.678 121.956 120.400 -0.204 0.000 2.213 481 K HA 0.141 4.460 4.320 -0.001 0.000 0.270 481 K C 0.207 176.800 176.600 -0.010 0.000 1.002 481 K CA -0.786 55.388 56.287 -0.188 0.000 0.868 481 K CB 1.958 34.273 32.500 -0.308 0.000 1.093 481 K HN -0.106 nan 8.250 nan 0.000 0.454 482 F N 3.615 123.536 119.950 -0.049 0.000 2.065 482 F HA -0.296 4.231 4.527 -0.001 0.000 0.298 482 F C 1.366 177.171 175.800 0.008 0.000 1.112 482 F CA 1.936 59.937 58.000 0.002 0.000 1.212 482 F CB 0.177 39.178 39.000 0.003 0.000 0.975 482 F HN 0.582 nan 8.300 nan 0.000 0.476 483 D N 0.512 120.955 120.400 0.072 0.000 2.154 483 D HA -0.244 4.396 4.640 -0.001 0.000 0.190 483 D C 2.176 178.396 176.300 -0.134 0.000 1.003 483 D CA 2.099 56.083 54.000 -0.028 0.000 0.849 483 D CB -0.539 40.282 40.800 0.035 0.000 0.942 483 D HN 0.545 nan 8.370 nan 0.000 0.446 484 E N -0.393 119.741 120.200 -0.111 0.000 2.072 484 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 484 E C 2.125 178.667 176.600 -0.097 0.000 0.985 484 E CA 0.158 56.500 56.400 -0.097 0.000 0.801 484 E CB -0.065 29.580 29.700 -0.091 0.000 0.750 484 E HN 0.098 nan 8.360 nan 0.000 0.452 485 L N 0.823 121.982 121.223 -0.108 0.000 2.027 485 L HA -0.160 4.180 4.340 -0.001 0.000 0.206 485 L C 2.399 179.266 176.870 -0.005 0.000 1.074 485 L CA 1.843 56.660 54.840 -0.039 0.000 0.745 485 L CB -0.765 41.312 42.059 0.031 0.000 0.898 485 L HN -0.025 nan 8.230 nan 0.000 0.433 486 S N -0.503 115.062 115.700 -0.225 0.000 2.365 486 S HA -0.338 4.132 4.470 -0.001 0.000 0.225 486 S C 2.239 176.806 174.600 -0.054 0.000 1.039 486 S CA 2.030 60.097 58.200 -0.221 0.000 1.033 486 S CB -0.438 62.395 63.200 -0.611 0.000 0.887 486 S HN 0.578 nan 8.310 nan 0.000 0.447 487 K N 0.441 120.790 120.400 -0.085 0.000 2.147 487 K HA 0.034 4.354 4.320 -0.001 0.000 0.205 487 K C 2.082 178.661 176.600 -0.036 0.000 1.049 487 K CA 1.154 57.412 56.287 -0.048 0.000 0.936 487 K CB -0.529 31.940 32.500 -0.052 0.000 0.722 487 K HN 0.405 nan 8.250 nan 0.000 0.446 488 A N 0.416 123.207 122.820 -0.047 0.000 1.930 488 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 488 A C 1.875 179.359 177.584 -0.167 0.000 1.175 488 A CA 1.100 53.089 52.037 -0.080 0.000 0.627 488 A CB -0.736 18.230 19.000 -0.057 0.000 0.815 488 A HN 0.369 nan 8.150 nan 0.000 0.443 489 F N 0.084 119.936 119.950 -0.164 0.000 2.102 489 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 489 F C 2.360 178.024 175.800 -0.228 0.000 1.105 489 F CA 1.955 59.761 58.000 -0.322 0.000 1.239 489 F CB -0.099 38.700 39.000 -0.335 0.000 0.991 489 F HN 0.163 nan 8.300 nan 0.000 0.474 490 K N 0.381 120.802 120.400 0.036 0.000 2.026 490 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 490 K C 1.869 178.449 176.600 -0.033 0.000 1.048 490 K CA 1.739 58.022 56.287 -0.007 0.000 0.929 490 K CB -0.166 32.330 32.500 -0.008 0.000 0.713 490 K HN 0.117 nan 8.250 nan 0.000 0.439 491 N N 0.491 119.164 118.700 -0.045 0.000 2.149 491 N HA -0.152 4.588 4.740 -0.001 0.000 0.188 491 N C 1.529 177.001 175.510 -0.063 0.000 1.019 491 N CA 1.734 54.755 53.050 -0.049 0.000 0.857 491 N CB -0.146 38.312 38.487 -0.049 0.000 0.997 491 N HN 0.303 nan 8.380 nan 0.000 0.426 492 V N -2.473 117.381 119.914 -0.100 0.000 3.542 492 V HA 0.278 4.398 4.120 -0.001 0.000 0.296 492 V C -0.093 175.936 176.094 -0.108 0.000 1.364 492 V CA -0.115 62.118 62.300 -0.112 0.000 1.118 492 V CB -0.716 31.012 31.823 -0.158 0.000 0.972 492 V HN 0.194 nan 8.190 nan 0.000 0.430 493 E N 0.346 120.496 120.200 -0.083 0.000 2.416 493 E HA -0.199 4.150 4.350 -0.001 0.000 0.249 493 E C -0.123 176.440 176.600 -0.060 0.000 1.124 493 E CA 0.643 57.010 56.400 -0.055 0.000 0.732 493 E CB -1.488 28.190 29.700 -0.037 0.000 1.286 493 E HN 0.718 nan 8.360 nan 0.000 0.394 494 I N 1.079 121.596 120.570 -0.089 0.000 2.359 494 I HA 0.146 4.316 4.170 -0.001 0.000 0.294 494 I C 0.600 176.712 176.117 -0.008 0.000 0.987 494 I CA -0.792 60.469 61.300 -0.065 0.000 1.225 494 I CB 1.050 38.921 38.000 -0.214 0.000 1.366 494 I HN -0.035 nan 8.210 nan 0.000 0.466 495 D N 9.254 129.667 120.400 0.020 0.000 2.358 495 D HA 0.089 4.728 4.640 -0.001 0.000 0.258 495 D C -1.578 174.682 176.300 -0.066 0.000 1.223 495 D CA -1.854 52.145 54.000 -0.002 0.000 0.886 495 D CB 1.342 42.170 40.800 0.047 0.000 1.120 495 D HN 0.248 nan 8.370 nan 0.000 0.482 496 P HA -0.055 nan 4.420 nan 0.000 0.241 496 P C 1.041 178.235 177.300 -0.175 0.000 1.191 496 P CA 0.260 63.004 63.100 -0.593 0.000 0.771 496 P CB 0.451 31.680 31.700 -0.785 0.000 0.929 497 K N 2.445 122.831 120.400 -0.023 0.000 2.044 497 K HA -0.112 4.208 4.320 -0.001 0.000 0.210 497 K C -0.747 175.939 176.600 0.143 0.000 1.049 497 K CA 1.911 58.235 56.287 0.063 0.000 0.927 497 K CB -2.043 30.495 32.500 0.063 0.000 0.713 497 K HN 0.157 nan 8.250 nan 0.000 0.443 498 P HA -0.040 nan 4.420 nan 0.000 0.245 498 P C -0.204 176.877 177.300 -0.366 0.000 1.212 498 P CA 0.719 63.831 63.100 0.020 0.000 0.774 498 P CB -0.038 31.652 31.700 -0.017 0.000 0.999 499 Y N -1.055 119.004 120.300 -0.402 0.000 2.571 499 Y HA 0.079 4.629 4.550 -0.000 0.000 0.275 499 Y C 2.200 177.682 175.900 -0.697 0.000 1.179 499 Y CA -0.766 56.871 58.100 -0.772 0.000 1.242 499 Y CB -1.119 37.028 38.460 -0.522 0.000 1.126 499 Y HN -0.040 nan 8.280 nan 0.000 0.524 500 Y N -1.403 118.711 120.300 -0.310 0.000 2.193 500 Y HA -0.290 4.260 4.550 -0.001 0.000 0.285 500 Y C 1.875 177.775 175.900 0.000 0.000 1.166 500 Y CA 1.134 59.185 58.100 -0.081 0.000 1.181 500 Y CB -1.292 37.193 38.460 0.041 0.000 0.976 500 Y HN 0.317 nan 8.280 nan 0.000 0.520 501 W N -0.942 120.113 121.300 -0.407 0.000 2.519 501 W HA -0.105 4.554 4.660 -0.001 0.000 0.266 501 W C 1.639 178.207 176.519 0.082 0.000 1.253 501 W CA 0.635 57.871 57.345 -0.182 0.000 1.274 501 W CB -1.480 27.756 29.460 -0.373 0.000 1.114 501 W HN 0.263 nan 8.180 nan 0.000 0.596 502 Y N 1.636 121.719 120.300 -0.361 0.000 2.231 502 Y HA -0.024 4.526 4.550 -0.001 0.000 0.294 502 Y C 2.635 178.599 175.900 0.107 0.000 1.120 502 Y CA 1.560 59.603 58.100 -0.095 0.000 1.141 502 Y CB -0.609 37.649 38.460 -0.337 0.000 1.022 502 Y HN -0.272 nan 8.280 nan 0.000 0.523 503 L N 0.265 121.593 121.223 0.175 0.000 2.079 503 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 503 L C 1.906 178.940 176.870 0.273 0.000 1.081 503 L CA 1.550 56.534 54.840 0.240 0.000 0.752 503 L CB -0.577 41.666 42.059 0.307 0.000 0.896 503 L HN 0.212 nan 8.230 nan 0.000 0.433 504 D N -0.549 120.012 120.400 0.268 0.000 2.190 504 D HA -0.189 4.451 4.640 -0.001 0.000 0.200 504 D C 2.291 178.774 176.300 0.305 0.000 0.992 504 D CA 0.855 55.058 54.000 0.338 0.000 0.854 504 D CB -0.095 40.923 40.800 0.363 0.000 0.936 504 D HN 0.319 nan 8.370 nan 0.000 0.462 505 Q N 0.016 119.924 119.800 0.180 0.000 2.234 505 Q HA -0.110 4.230 4.340 -0.001 0.000 0.206 505 Q C 1.922 178.002 176.000 0.134 0.000 0.980 505 Q CA 0.945 56.814 55.803 0.110 0.000 0.869 505 Q CB -0.151 28.575 28.738 -0.019 0.000 0.912 505 Q HN 0.216 nan 8.270 nan 0.000 0.436 506 R N -0.453 120.146 120.500 0.164 0.000 2.276 506 R HA 0.181 4.520 4.340 -0.001 0.000 0.196 506 R C 1.845 178.240 176.300 0.160 0.000 0.961 506 R CA 0.270 56.489 56.100 0.197 0.000 1.024 506 R CB 0.145 30.592 30.300 0.244 0.000 0.940 506 R HN 0.183 nan 8.270 nan 0.000 0.480 507 L N -1.817 119.478 121.223 0.119 0.000 2.470 507 L HA 0.190 4.530 4.340 -0.001 0.000 0.219 507 L C -0.068 176.702 176.870 -0.168 0.000 1.071 507 L CA 0.258 55.056 54.840 -0.071 0.000 0.850 507 L CB 0.284 42.242 42.059 -0.169 0.000 1.040 507 L HN 0.073 nan 8.230 nan 0.000 0.475 508 Y N 0.908 121.237 120.300 0.047 0.000 2.850 508 Y HA 0.477 5.027 4.550 -0.001 0.000 0.360 508 Y C 0.866 176.800 175.900 0.056 0.000 1.174 508 Y CA -0.694 57.434 58.100 0.047 0.000 1.373 508 Y CB 0.473 38.964 38.460 0.050 0.000 1.487 508 Y HN 0.125 nan 8.280 nan 0.000 0.553 509 G N 1.200 110.085 108.800 0.141 0.000 2.531 509 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.283 509 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.283 509 G C 0.085 175.076 174.900 0.151 0.000 1.068 509 G CA 0.188 45.377 45.100 0.148 0.000 1.273 509 G HN 0.508 nan 8.290 nan 0.000 0.532 510 T N -0.010 114.655 114.554 0.186 0.000 2.898 510 T HA 0.552 4.902 4.350 -0.001 0.000 0.301 510 T C 1.100 175.950 174.700 0.250 0.000 1.049 510 T CA 0.818 63.061 62.100 0.238 0.000 1.095 510 T CB 0.267 69.336 68.868 0.336 0.000 0.976 510 T HN 1.810 nan 8.240 nan 0.000 0.539 511 C N 4.208 123.576 119.300 0.113 0.000 2.994 511 C HA 0.825 5.285 4.460 -0.001 0.000 0.305 511 C C -3.000 171.763 174.990 -0.377 0.000 1.251 511 C CA -2.456 56.424 59.018 -0.231 0.000 1.478 511 C CB 1.283 28.472 27.740 -0.918 0.000 1.922 511 C HN 0.605 nan 8.230 nan 0.000 0.472 512 P HA 0.301 nan 4.420 nan 0.000 0.271 512 P C -0.684 176.362 177.300 -0.424 0.000 1.226 512 P CA 1.101 63.560 63.100 -1.068 0.000 0.765 512 P CB 0.156 31.201 31.700 -1.092 0.000 0.835 513 H N 0.895 119.749 119.070 -0.360 0.000 3.042 513 H HA 0.802 5.357 4.556 -0.001 0.000 0.346 513 H C -1.115 174.153 175.328 -0.099 0.000 1.294 513 H CA -1.108 54.807 56.048 -0.221 0.000 1.141 513 H CB 1.476 31.100 29.762 -0.231 0.000 1.872 513 H HN 0.583 nan 8.280 nan 0.000 0.541 514 G N -1.046 107.767 108.800 0.020 0.000 2.660 514 G HA2 0.620 4.580 3.960 -0.001 0.000 0.290 514 G HA3 0.620 4.580 3.960 -0.001 0.000 0.290 514 G C -1.159 173.797 174.900 0.092 0.000 1.432 514 G CA -0.362 44.751 45.100 0.022 0.000 0.807 514 G HN 0.927 nan 8.290 nan 0.000 0.485 515 G N -1.638 107.221 108.800 0.098 0.000 2.619 515 G HA2 0.842 4.802 3.960 -0.001 0.000 0.305 515 G HA3 0.842 4.802 3.960 -0.001 0.000 0.305 515 G C -1.625 173.371 174.900 0.159 0.000 1.330 515 G CA -0.002 45.137 45.100 0.066 0.000 0.789 515 G HN 1.738 nan 8.290 nan 0.000 0.487 516 Y N -2.532 117.822 120.300 0.091 0.000 2.670 516 Y HA 0.799 5.349 4.550 -0.001 0.000 0.334 516 Y C -0.160 175.793 175.900 0.088 0.000 1.185 516 Y CA -1.333 56.828 58.100 0.102 0.000 1.053 516 Y CB 1.284 39.813 38.460 0.116 0.000 1.298 516 Y HN 1.072 nan 8.280 nan 0.000 0.459 517 G N 1.564 110.570 108.800 0.343 0.000 2.666 517 G HA2 0.550 4.510 3.960 -0.001 0.000 0.303 517 G HA3 0.550 4.510 3.960 -0.001 0.000 0.303 517 G C -2.298 172.916 174.900 0.523 0.000 1.412 517 G CA -0.910 44.401 45.100 0.351 0.000 0.979 517 G HN 0.974 nan 8.290 nan 0.000 0.507 518 L N 2.851 124.372 121.223 0.497 0.000 2.295 518 L HA 0.805 5.144 4.340 -0.001 0.000 0.285 518 L C 0.680 177.772 176.870 0.369 0.000 1.035 518 L CA -0.746 54.306 54.840 0.353 0.000 0.806 518 L CB 1.484 43.689 42.059 0.243 0.000 1.214 518 L HN 0.515 nan 8.230 nan 0.000 0.426 519 G N 4.294 113.231 108.800 0.229 0.000 2.391 519 G HA2 0.244 4.204 3.960 -0.001 0.000 0.305 519 G HA3 0.244 4.204 3.960 -0.001 0.000 0.305 519 G C 0.460 175.493 174.900 0.222 0.000 1.072 519 G CA -0.478 44.727 45.100 0.174 0.000 1.016 519 G HN 0.706 nan 8.290 nan 0.000 0.418 520 L N 2.912 124.296 121.223 0.269 0.000 2.042 520 L HA -0.037 4.303 4.340 -0.001 0.000 0.210 520 L C 2.474 179.503 176.870 0.264 0.000 1.076 520 L CA 1.972 56.965 54.840 0.257 0.000 0.749 520 L CB -0.444 41.742 42.059 0.213 0.000 0.893 520 L HN 0.570 nan 8.230 nan 0.000 0.432 521 E N -0.535 119.782 120.200 0.195 0.000 2.051 521 E HA -0.171 4.179 4.350 -0.001 0.000 0.192 521 E C 2.286 178.961 176.600 0.125 0.000 0.991 521 E CA 1.376 57.862 56.400 0.143 0.000 0.799 521 E CB -0.244 29.523 29.700 0.111 0.000 0.748 521 E HN 0.400 nan 8.360 nan 0.000 0.449 522 R N -0.351 120.207 120.500 0.096 0.000 2.091 522 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 522 R C 2.301 178.704 176.300 0.172 0.000 1.136 522 R CA 1.445 57.596 56.100 0.085 0.000 0.959 522 R CB -0.536 29.775 30.300 0.018 0.000 0.856 522 R HN 0.214 nan 8.270 nan 0.000 0.437 523 F N 1.621 121.634 119.950 0.104 0.000 2.134 523 F HA -0.200 4.327 4.527 -0.001 0.000 0.299 523 F C 1.979 177.915 175.800 0.228 0.000 1.097 523 F CA 1.291 59.397 58.000 0.177 0.000 1.264 523 F CB -0.027 39.060 39.000 0.145 0.000 1.001 523 F HN -0.144 nan 8.300 nan 0.000 0.479 524 I N 0.010 120.660 120.570 0.133 0.000 2.226 524 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 524 I C 2.719 178.785 176.117 -0.084 0.000 1.100 524 I CA 0.959 62.250 61.300 -0.016 0.000 1.374 524 I CB -2.059 35.988 38.000 0.078 0.000 1.057 524 I HN 0.298 nan 8.210 nan 0.000 0.413 525 C N 0.053 119.353 119.300 -0.001 0.000 2.413 525 C HA -0.228 4.231 4.460 -0.001 0.000 0.276 525 C C 2.787 177.761 174.990 -0.027 0.000 1.248 525 C CA 0.619 59.631 59.018 -0.010 0.000 1.742 525 C CB -1.321 26.434 27.740 0.026 0.000 2.017 525 C HN 0.765 nan 8.230 nan 0.000 0.481 526 W N 1.326 122.520 121.300 -0.176 0.000 2.354 526 W HA -0.125 4.535 4.660 -0.001 0.000 0.315 526 W C 2.187 178.581 176.519 -0.209 0.000 1.206 526 W CA 1.417 58.653 57.345 -0.182 0.000 1.290 526 W CB -0.919 28.423 29.460 -0.197 0.000 1.152 526 W HN 0.241 nan 8.180 nan 0.000 0.489 527 L N 1.385 122.224 121.223 -0.641 0.000 2.081 527 L HA -0.160 4.180 4.340 -0.001 0.000 0.212 527 L C 2.370 178.785 176.870 -0.760 0.000 1.080 527 L CA 3.108 57.332 54.840 -1.026 0.000 0.754 527 L CB -1.255 40.317 42.059 -0.812 0.000 0.893 527 L HN 0.286 nan 8.230 nan 0.000 0.433 528 T N -4.819 109.465 114.554 -0.451 0.000 3.054 528 T HA 0.117 4.467 4.350 -0.001 0.000 0.255 528 T C 0.953 175.519 174.700 -0.224 0.000 1.035 528 T CA 0.172 62.086 62.100 -0.310 0.000 0.941 528 T CB -0.462 68.282 68.868 -0.206 0.000 1.026 528 T HN 0.434 nan 8.240 nan 0.000 0.533 529 N N 1.535 120.097 118.700 -0.229 0.000 2.740 529 N HA -0.129 4.610 4.740 -0.001 0.000 0.248 529 N C -1.185 174.263 175.510 -0.102 0.000 1.062 529 N CA 0.905 53.865 53.050 -0.150 0.000 0.704 529 N CB -1.221 37.186 38.487 -0.133 0.000 0.968 529 N HN 0.533 nan 8.380 nan 0.000 0.547 530 T N 0.445 114.947 114.554 -0.088 0.000 2.749 530 T HA 0.151 4.500 4.350 -0.001 0.000 0.287 530 T C 1.430 176.099 174.700 -0.051 0.000 0.970 530 T CA -0.537 61.533 62.100 -0.049 0.000 0.980 530 T CB 1.455 70.306 68.868 -0.027 0.000 0.924 530 T HN 0.251 nan 8.240 nan 0.000 0.456 531 N N 2.099 120.749 118.700 -0.084 0.000 2.216 531 N HA -0.079 4.660 4.740 -0.001 0.000 0.183 531 N C -0.119 175.214 175.510 -0.295 0.000 1.017 531 N CA 0.576 53.495 53.050 -0.218 0.000 0.861 531 N CB 0.233 38.520 38.487 -0.332 0.000 0.986 531 N HN 0.586 nan 8.380 nan 0.000 0.428 532 H N 0.907 119.980 119.070 0.005 0.000 2.519 532 H HA 0.114 4.669 4.556 -0.000 0.000 0.316 532 H C 0.979 176.324 175.328 0.029 0.000 1.065 532 H CA -0.349 55.709 56.048 0.016 0.000 1.264 532 H CB 2.173 31.946 29.762 0.019 0.000 1.413 532 H HN 0.157 nan 8.280 nan 0.000 0.465 533 I N 3.487 124.136 120.570 0.132 0.000 2.423 533 I HA -0.299 3.871 4.170 -0.001 0.000 0.254 533 I C 2.686 178.884 176.117 0.134 0.000 1.151 533 I CA 1.041 62.406 61.300 0.108 0.000 1.421 533 I CB -0.050 38.004 38.000 0.089 0.000 1.079 533 I HN 0.566 nan 8.210 nan 0.000 0.431 534 R N 0.193 120.795 120.500 0.171 0.000 2.139 534 R HA -0.215 4.125 4.340 -0.001 0.000 0.243 534 R C 1.264 177.628 176.300 0.106 0.000 1.145 534 R CA 1.951 58.151 56.100 0.166 0.000 0.976 534 R CB -0.888 29.526 30.300 0.190 0.000 0.866 534 R HN 0.341 nan 8.270 nan 0.000 0.449 535 D N 1.075 121.533 120.400 0.097 0.000 2.371 535 D HA -0.051 4.589 4.640 -0.001 0.000 0.221 535 D C 1.566 177.888 176.300 0.037 0.000 0.986 535 D CA 1.212 55.248 54.000 0.059 0.000 0.899 535 D CB 0.632 41.470 40.800 0.064 0.000 0.902 535 D HN 0.392 nan 8.370 nan 0.000 0.530 536 V N -2.281 117.661 119.914 0.047 0.000 3.578 536 V HA 0.242 4.362 4.120 -0.001 0.000 0.290 536 V C 0.533 176.646 176.094 0.032 0.000 1.376 536 V CA -0.495 61.826 62.300 0.035 0.000 1.083 536 V CB -0.555 31.296 31.823 0.046 0.000 0.911 536 V HN -0.053 nan 8.190 nan 0.000 0.433 537 C N -0.073 119.244 119.300 0.029 0.000 2.399 537 C HA 0.661 5.121 4.460 -0.001 0.000 0.348 537 C C 1.371 176.314 174.990 -0.079 0.000 1.183 537 C CA -0.338 58.684 59.018 0.007 0.000 2.023 537 C CB 1.688 29.459 27.740 0.052 0.000 2.361 537 C HN 0.553 nan 8.230 nan 0.000 0.521 538 L N 1.285 122.417 121.223 -0.153 0.000 1.982 538 L HA 0.145 4.485 4.340 -0.001 0.000 0.206 538 L C -0.015 176.475 176.870 -0.634 0.000 1.078 538 L CA 1.751 56.342 54.840 -0.416 0.000 0.749 538 L CB -0.367 41.461 42.059 -0.385 0.000 0.894 538 L HN 0.747 nan 8.230 nan 0.000 0.436 539 Y N 1.032 121.346 120.300 0.023 0.000 2.526 539 Y HA 0.407 4.957 4.550 -0.001 0.000 0.328 539 Y C -2.099 173.795 175.900 -0.010 0.000 0.995 539 Y CA -2.625 55.478 58.100 0.006 0.000 1.304 539 Y CB 0.345 38.801 38.460 -0.007 0.000 1.096 539 Y HN 0.190 nan 8.280 nan 0.000 0.499 540 P HA 0.198 nan 4.420 nan 0.000 0.272 540 P C -0.562 176.682 177.300 -0.093 0.000 1.223 540 P CA -0.339 62.798 63.100 0.063 0.000 0.784 540 P CB 1.083 32.878 31.700 0.158 0.000 0.923 541 R N 2.224 122.699 120.500 -0.042 0.000 2.437 541 R HA 0.633 4.973 4.340 -0.001 0.000 0.310 541 R C -0.191 176.111 176.300 0.004 0.000 0.955 541 R CA -0.376 55.654 56.100 -0.116 0.000 0.851 541 R CB 0.891 31.204 30.300 0.021 0.000 1.161 541 R HN 0.589 nan 8.270 nan 0.000 0.446 542 F N -1.596 118.438 119.950 0.141 0.000 2.789 542 F HA 0.405 4.931 4.527 -0.001 0.000 0.319 542 F C -0.256 175.632 175.800 0.146 0.000 1.168 542 F CA -1.546 56.547 58.000 0.155 0.000 0.934 542 F CB 0.246 39.323 39.000 0.129 0.000 1.375 542 F HN 0.087 nan 8.300 nan 0.000 0.480 543 V N 2.270 122.461 119.914 0.463 0.000 2.617 543 V HA 0.363 4.483 4.120 -0.001 0.000 0.304 543 V C 0.998 177.272 176.094 0.301 0.000 1.040 543 V CA 1.721 64.204 62.300 0.304 0.000 1.149 543 V CB 0.251 32.203 31.823 0.215 0.000 0.914 543 V HN 2.014 nan 8.190 nan 0.000 0.487 544 G N 5.058 113.967 108.800 0.182 0.000 2.225 544 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.254 544 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.254 544 G C 0.424 175.367 174.900 0.071 0.000 0.988 544 G CA 0.504 45.687 45.100 0.140 0.000 0.625 544 G HN 1.174 nan 8.290 nan 0.000 0.527 545 R N -0.679 119.804 120.500 -0.027 0.000 2.468 545 R HA 0.586 4.926 4.340 -0.001 0.000 0.302 545 R C -0.265 175.919 176.300 -0.194 0.000 1.041 545 R CA -0.136 55.845 56.100 -0.198 0.000 0.899 545 R CB 0.730 30.708 30.300 -0.537 0.000 1.167 545 R HN 0.311 nan 8.270 nan 0.000 0.483 546 C N 5.955 125.191 119.300 -0.106 0.000 2.859 546 C HA 0.423 4.882 4.460 -0.001 0.000 0.256 546 C C -0.581 174.357 174.990 -0.088 0.000 1.660 546 C CA -0.149 58.819 59.018 -0.084 0.000 1.755 546 C CB -0.679 27.032 27.740 -0.048 0.000 3.127 546 C HN 0.553 nan 8.230 nan 0.000 0.494 547 V N -1.850 118.000 119.914 -0.106 0.000 3.087 547 V HA 0.738 4.858 4.120 -0.001 0.000 0.306 547 V C -2.891 173.128 176.094 -0.125 0.000 1.187 547 V CA -1.949 60.278 62.300 -0.122 0.000 0.999 547 V CB 1.082 32.843 31.823 -0.102 0.000 1.049 547 V HN -0.013 nan 8.190 nan 0.000 0.431 548 P HA 0.000 nan 4.420 nan 0.000 0.216 548 P CA 0.000 62.863 63.100 -0.395 0.000 0.800 548 P CB 0.000 31.216 31.700 -0.806 0.000 0.726