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 3bf6_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXXXPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.146 176.117 0.049 0.000 1.063 16 I CA 0.000 61.331 61.300 0.051 0.000 1.566 16 I CB 0.000 38.012 38.000 0.020 0.000 1.214 17 V N 5.648 125.597 119.914 0.059 0.000 2.481 17 V HA 0.449 4.626 4.120 0.097 0.000 0.286 17 V C 0.761 176.888 176.094 0.055 0.000 1.042 17 V CA -0.395 61.937 62.300 0.052 0.000 0.928 17 V CB 1.397 33.251 31.823 0.051 0.000 0.986 17 V HN 0.820 nan 8.190 nan 0.000 0.462 18 E N 1.973 122.199 120.200 0.042 0.000 2.320 18 E HA -0.179 4.229 4.350 0.097 0.000 0.234 18 E C 0.387 177.013 176.600 0.044 0.000 1.183 18 E CA 0.955 57.379 56.400 0.039 0.000 0.713 18 E CB -0.998 28.726 29.700 0.040 0.000 1.226 18 E HN 1.038 nan 8.360 nan 0.000 0.382 19 G N -0.496 108.326 108.800 0.035 0.000 3.212 19 G HA2 0.766 4.784 3.960 0.097 0.000 0.188 19 G HA3 0.766 4.784 3.960 0.097 0.000 0.188 19 G C -0.316 174.594 174.900 0.018 0.000 1.254 19 G CA 0.320 45.439 45.100 0.031 0.000 0.957 19 G HN 0.367 nan 8.290 nan 0.000 0.596 20 S N -1.003 114.703 115.700 0.009 0.000 2.651 20 S HA 0.561 5.089 4.470 0.097 0.000 0.279 20 S C -1.692 172.904 174.600 -0.006 0.000 1.148 20 S CA -0.830 57.374 58.200 0.005 0.000 0.837 20 S CB 1.980 65.186 63.200 0.009 0.000 1.138 20 S HN 0.355 nan 8.310 nan 0.000 0.478 21 D N 1.551 121.954 120.400 0.005 0.000 2.414 21 D HA 0.503 5.201 4.640 0.097 0.000 0.242 21 D C 0.493 176.806 176.300 0.022 0.000 1.129 21 D CA 0.345 54.354 54.000 0.014 0.000 0.885 21 D CB 0.737 41.567 40.800 0.050 0.000 1.198 21 D HN 0.859 nan 8.370 nan 0.000 0.437 22 A N 2.483 125.322 122.820 0.032 0.000 2.407 22 A HA 0.168 4.546 4.320 0.097 0.000 0.248 22 A C 0.502 178.133 177.584 0.078 0.000 1.082 22 A CA -0.297 51.756 52.037 0.026 0.000 0.785 22 A CB 0.233 19.226 19.000 -0.013 0.000 1.020 22 A HN 0.536 nan 8.150 nan 0.000 0.489 23 E N 0.440 120.621 120.200 -0.031 0.000 2.349 23 E HA 0.298 4.706 4.350 0.097 0.000 0.262 23 E C -0.635 175.865 176.600 -0.167 0.000 1.088 23 E CA -0.281 56.068 56.400 -0.084 0.000 0.899 23 E CB 0.850 30.502 29.700 -0.080 0.000 1.044 23 E HN 0.567 nan 8.360 nan 0.000 0.420 24 I N 1.795 122.224 120.570 -0.235 0.000 2.587 24 I HA 0.036 4.264 4.170 0.097 0.000 0.284 24 I C 1.276 177.321 176.117 -0.120 0.000 1.134 24 I CA 0.829 61.988 61.300 -0.235 0.000 1.410 24 I CB 0.159 38.042 38.000 -0.196 0.000 1.392 24 I HN 0.883 nan 8.210 nan 0.000 0.545 25 G N 4.989 113.732 108.800 -0.095 0.000 2.159 25 G HA2 -0.316 3.702 3.960 0.097 0.000 0.256 25 G HA3 -0.316 3.702 3.960 0.097 0.000 0.256 25 G C 0.874 175.593 174.900 -0.302 0.000 0.977 25 G CA 0.420 45.417 45.100 -0.172 0.000 0.652 25 G HN 0.641 nan 8.290 nan 0.000 0.531 26 M N 0.086 119.509 119.600 -0.294 0.000 2.254 26 M HA 0.183 4.721 4.480 0.097 0.000 0.265 26 M C 1.379 177.290 176.300 -0.648 0.000 1.066 26 M CA 1.923 56.998 55.300 -0.374 0.000 1.123 26 M CB 0.197 32.644 32.600 -0.254 0.000 1.388 26 M HN 0.317 nan 8.290 nan 0.000 0.425 27 S N 0.557 115.856 115.700 -0.669 0.000 2.112 27 S HA 0.331 4.859 4.470 0.097 0.000 0.151 27 S C -2.010 171.991 174.600 -0.997 0.000 1.723 27 S CA -1.403 56.170 58.200 -1.045 0.000 1.263 27 S CB 0.588 63.424 63.200 -0.608 0.000 1.194 27 S HN 0.198 nan 8.310 nan 0.000 0.419 28 P HA 0.070 nan 4.420 nan 0.000 0.237 28 P C 0.636 177.799 177.300 -0.229 0.000 1.178 28 P CA 0.281 63.094 63.100 -0.477 0.000 0.766 28 P CB -0.308 31.191 31.700 -0.334 0.000 0.876 29 W N -1.089 120.212 121.300 0.002 0.000 3.290 29 W HA 0.417 5.135 4.660 0.096 0.000 0.287 29 W C 0.518 177.077 176.519 0.067 0.000 1.288 29 W CA -0.634 56.729 57.345 0.030 0.000 1.725 29 W CB -1.386 28.077 29.460 0.006 0.000 1.103 29 W HN -0.161 nan 8.180 nan 0.000 0.670 30 Q N 2.042 121.868 119.800 0.042 0.000 2.289 30 Q HA 0.295 4.693 4.340 0.097 0.000 0.273 30 Q C -0.763 175.392 176.000 0.258 0.000 1.029 30 Q CA 0.219 56.100 55.803 0.130 0.000 0.896 30 Q CB 0.887 29.599 28.738 -0.044 0.000 1.182 30 Q HN 0.113 nan 8.270 nan 0.000 0.385 31 V N 5.572 125.670 119.914 0.308 0.000 2.604 31 V HA 0.399 4.577 4.120 0.097 0.000 0.305 31 V C -0.350 175.958 176.094 0.357 0.000 1.043 31 V CA -0.803 61.673 62.300 0.293 0.000 0.888 31 V CB 1.821 33.784 31.823 0.233 0.000 0.995 31 V HN 0.882 nan 8.190 nan 0.000 0.429 32 M N 5.207 124.961 119.600 0.257 0.000 2.080 32 M HA 0.500 5.038 4.480 0.097 0.000 0.350 32 M C -1.226 175.174 176.300 0.167 0.000 1.173 32 M CA -0.821 54.583 55.300 0.173 0.000 1.052 32 M CB 1.012 33.514 32.600 -0.163 0.000 1.577 32 M HN 0.598 nan 8.290 nan 0.000 0.455 33 L N 6.581 127.916 121.223 0.188 0.000 2.313 33 L HA 0.457 4.855 4.340 0.097 0.000 0.282 33 L C -1.839 175.142 176.870 0.184 0.000 1.092 33 L CA 0.523 55.460 54.840 0.161 0.000 0.831 33 L CB 0.410 42.539 42.059 0.118 0.000 1.159 33 L HN 0.659 nan 8.230 nan 0.000 0.442 34 F N 5.039 124.989 119.950 0.001 0.000 2.529 34 F HA 0.542 5.127 4.527 0.095 0.000 0.320 34 F C 0.339 176.132 175.800 -0.011 0.000 1.118 34 F CA -0.631 57.358 58.000 -0.017 0.000 0.915 34 F CB 1.279 40.259 39.000 -0.034 0.000 1.161 34 F HN 0.528 nan 8.300 nan 0.000 0.445 35 R N 1.360 121.655 120.500 -0.342 0.000 2.611 35 R HA 0.299 4.697 4.340 0.097 0.000 0.243 35 R C -0.208 176.048 176.300 -0.074 0.000 1.260 35 R CA -0.410 55.578 56.100 -0.186 0.000 1.095 35 R CB 1.045 31.202 30.300 -0.239 0.000 1.259 35 R HN 0.628 nan 8.270 nan 0.000 0.575 36 S N 2.091 117.786 115.700 -0.009 0.000 2.571 36 S HA 0.090 4.618 4.470 0.097 0.000 0.297 36 S C -1.890 172.685 174.600 -0.040 0.000 1.234 36 S CA -1.340 56.849 58.200 -0.018 0.000 1.120 36 S CB 0.086 63.281 63.200 -0.009 0.000 0.923 36 S HN 0.292 nan 8.310 nan 0.000 0.504 37 P HA 0.162 nan 4.420 nan 0.000 0.276 37 P C -0.863 176.385 177.300 -0.087 0.000 1.252 37 P CA -0.558 62.513 63.100 -0.048 0.000 0.802 37 P CB 0.441 32.111 31.700 -0.049 0.000 1.035 38 Q N 1.554 121.336 119.800 -0.031 0.000 2.301 38 Q HA 0.060 4.458 4.340 0.097 0.000 0.262 38 Q C 0.233 176.079 176.000 -0.256 0.000 1.168 38 Q CA 0.817 56.619 55.803 -0.003 0.000 0.908 38 Q CB -0.187 28.696 28.738 0.242 0.000 1.348 38 Q HN 0.555 nan 8.270 nan 0.000 0.441 39 E N 1.560 121.290 120.200 -0.782 0.000 2.335 39 E HA 0.378 4.786 4.350 0.097 0.000 0.280 39 E C -1.156 174.864 176.600 -0.966 0.000 0.918 39 E CA -0.828 55.180 56.400 -0.654 0.000 0.765 39 E CB 1.177 30.693 29.700 -0.306 0.000 1.218 39 E HN 0.350 nan 8.360 nan 0.000 0.425 40 L N 4.469 125.386 121.223 -0.511 0.000 2.477 40 L HA 0.126 4.524 4.340 0.097 0.000 0.272 40 L C 0.004 176.787 176.870 -0.145 0.000 1.157 40 L CA -0.017 54.692 54.840 -0.219 0.000 0.889 40 L CB 0.335 42.403 42.059 0.015 0.000 1.158 40 L HN 0.803 nan 8.230 nan 0.000 0.473 41 L N 4.406 125.570 121.223 -0.099 0.000 2.347 41 L HA 0.197 4.595 4.340 0.097 0.000 0.196 41 L C 0.326 177.211 176.870 0.025 0.000 1.072 41 L CA 0.253 55.064 54.840 -0.048 0.000 0.817 41 L CB 0.517 42.537 42.059 -0.065 0.000 1.029 41 L HN 0.584 nan 8.230 nan 0.000 0.478 42 c N -1.638 117.002 118.600 0.067 0.000 3.318 42 c HA 0.649 5.277 4.570 0.097 0.000 0.322 42 c C 0.405 174.605 174.090 0.184 0.000 1.398 42 c CA -1.025 55.365 56.329 0.102 0.000 1.339 42 c CB 1.247 43.780 42.510 0.039 0.000 1.668 42 c HN 0.447 nan 8.230 nan 0.000 0.462 43 G N 0.230 109.155 108.800 0.207 0.000 2.547 43 G HA2 0.800 4.818 3.960 0.097 0.000 0.291 43 G HA3 0.800 4.818 3.960 0.097 0.000 0.291 43 G C -0.694 174.335 174.900 0.216 0.000 1.211 43 G CA 0.464 45.724 45.100 0.266 0.000 0.950 43 G HN 1.585 nan 8.290 nan 0.000 0.504 44 A N -0.799 122.165 122.820 0.241 0.000 2.566 44 A HA 0.780 5.157 4.320 0.097 0.000 0.290 44 A C -0.352 177.381 177.584 0.247 0.000 1.071 44 A CA 0.063 52.233 52.037 0.222 0.000 0.658 44 A CB 0.971 20.094 19.000 0.205 0.000 1.285 44 A HN 1.961 nan 8.150 nan 0.000 0.427 45 S N 0.415 116.261 115.700 0.244 0.000 2.536 45 S HA 0.753 5.281 4.470 0.097 0.000 0.298 45 S C -0.817 173.936 174.600 0.255 0.000 1.083 45 S CA -0.732 57.629 58.200 0.269 0.000 0.995 45 S CB 1.651 64.993 63.200 0.237 0.000 1.058 45 S HN 1.214 nan 8.310 nan 0.000 0.488 46 L N 4.180 125.574 121.223 0.284 0.000 2.265 46 L HA 0.479 4.877 4.340 0.097 0.000 0.289 46 L C 0.348 177.341 176.870 0.204 0.000 1.033 46 L CA -0.671 54.322 54.840 0.255 0.000 0.814 46 L CB 0.797 43.015 42.059 0.265 0.000 1.203 46 L HN 1.043 nan 8.230 nan 0.000 0.423 47 I N 1.323 122.009 120.570 0.194 0.000 4.035 47 I HA 0.223 4.451 4.170 0.097 0.000 0.321 47 I C 0.552 176.756 176.117 0.144 0.000 1.289 47 I CA -0.023 61.354 61.300 0.129 0.000 1.236 47 I CB 0.583 38.653 38.000 0.116 0.000 1.076 47 I HN 0.546 nan 8.210 nan 0.000 0.418 48 S N 0.530 116.377 115.700 0.245 0.000 2.672 48 S HA 0.191 4.719 4.470 0.097 0.000 0.271 48 S C 0.060 174.890 174.600 0.384 0.000 1.171 48 S CA -0.055 58.332 58.200 0.312 0.000 0.817 48 S CB 1.071 64.469 63.200 0.331 0.000 1.150 48 S HN 0.287 nan 8.310 nan 0.000 0.478 49 D N -0.175 120.473 120.400 0.413 0.000 2.384 49 D HA -0.083 4.615 4.640 0.097 0.000 0.222 49 D C 1.090 177.438 176.300 0.079 0.000 0.976 49 D CA 0.779 54.889 54.000 0.183 0.000 0.915 49 D CB -0.135 40.543 40.800 -0.203 0.000 0.896 49 D HN 0.589 nan 8.370 nan 0.000 0.523 50 R N -2.013 118.548 120.500 0.100 0.000 2.573 50 R HA 0.195 4.593 4.340 0.097 0.000 0.224 50 R C -0.515 175.637 176.300 -0.247 0.000 0.904 50 R CA -0.311 55.725 56.100 -0.107 0.000 0.995 50 R CB 0.628 30.846 30.300 -0.137 0.000 1.430 50 R HN -0.001 nan 8.270 nan 0.000 0.631 51 W N 0.605 121.967 121.300 0.103 0.000 2.632 51 W HA 0.533 5.241 4.660 0.081 0.000 0.328 51 W C -0.967 175.623 176.519 0.118 0.000 1.044 51 W CA -0.707 56.699 57.345 0.101 0.000 1.225 51 W CB 2.025 31.527 29.460 0.070 0.000 1.396 51 W HN -0.339 nan 8.180 nan 0.000 0.499 52 V N 4.848 124.983 119.914 0.369 0.000 2.540 52 V HA 0.406 4.584 4.120 0.097 0.000 0.302 52 V C -0.786 175.489 176.094 0.302 0.000 1.035 52 V CA -1.055 61.417 62.300 0.286 0.000 0.873 52 V CB 1.438 33.390 31.823 0.214 0.000 0.992 52 V HN 0.343 nan 8.190 nan 0.000 0.428 53 L N 4.435 125.816 121.223 0.262 0.000 2.309 53 L HA 0.865 5.263 4.340 0.097 0.000 0.282 53 L C 0.030 177.036 176.870 0.227 0.000 1.036 53 L CA 0.968 55.960 54.840 0.252 0.000 0.806 53 L CB 1.780 43.975 42.059 0.226 0.000 1.220 53 L HN 0.866 nan 8.230 nan 0.000 0.429 54 T N 2.864 117.549 114.554 0.218 0.000 2.731 54 T HA 0.804 5.212 4.350 0.097 0.000 0.300 54 T C -1.271 173.503 174.700 0.125 0.000 1.283 54 T CA -0.072 62.125 62.100 0.162 0.000 1.005 54 T CB 1.201 70.146 68.868 0.130 0.000 1.420 54 T HN 0.863 nan 8.240 nan 0.000 0.503 55 A N 0.708 123.559 122.820 0.053 0.000 2.354 55 A HA 0.711 5.089 4.320 0.097 0.000 0.269 55 A C 1.487 178.998 177.584 -0.122 0.000 1.109 55 A CA 0.274 52.309 52.037 -0.004 0.000 0.800 55 A CB 0.207 19.198 19.000 -0.014 0.000 1.045 55 A HN 1.191 nan 8.150 nan 0.000 0.489 56 A N 0.979 123.673 122.820 -0.209 0.000 1.969 56 A HA -0.109 4.269 4.320 0.097 0.000 0.218 56 A C 1.673 179.076 177.584 -0.301 0.000 1.169 56 A CA 2.010 53.779 52.037 -0.447 0.000 0.635 56 A CB -1.085 17.190 19.000 -1.208 0.000 0.810 56 A HN 1.278 nan 8.150 nan 0.000 0.445 57 H N -2.556 116.460 119.070 -0.091 0.000 2.559 57 H HA 0.023 4.637 4.556 0.096 0.000 0.273 57 H C 1.503 176.856 175.328 0.042 0.000 1.000 57 H CA 1.035 57.139 56.048 0.092 0.000 1.195 57 H CB -0.903 28.983 29.762 0.207 0.000 1.368 57 H HN 0.320 nan 8.280 nan 0.000 0.592 58 c N 0.274 118.649 118.600 -0.375 0.000 2.450 58 c HA 0.151 4.779 4.570 0.097 0.000 0.279 58 c C 0.758 174.796 174.090 -0.086 0.000 1.335 58 c CA -0.252 55.946 56.329 -0.217 0.000 1.749 58 c CB -0.762 41.636 42.510 -0.186 0.000 1.963 58 c HN 0.410 nan 8.230 nan 0.000 0.501 59 L N -0.061 121.117 121.223 -0.075 0.000 2.358 59 L HA 0.438 4.836 4.340 0.097 0.000 0.268 59 L C 0.625 177.473 176.870 -0.037 0.000 1.032 59 L CA 0.497 55.314 54.840 -0.039 0.000 0.805 59 L CB 0.563 42.611 42.059 -0.018 0.000 1.253 59 L HN -0.009 nan 8.230 nan 0.000 0.452 60 T N -0.986 113.560 114.554 -0.014 0.000 2.862 60 T HA 0.194 4.602 4.350 0.097 0.000 0.276 60 T C 1.046 175.739 174.700 -0.012 0.000 0.974 60 T CA -0.214 61.878 62.100 -0.013 0.000 0.966 60 T CB 0.750 69.610 68.868 -0.014 0.000 1.072 60 T HN 0.632 nan 8.240 nan 0.000 0.538 61 E N 0.857 121.047 120.200 -0.017 0.000 2.058 61 E HA -0.134 4.274 4.350 0.097 0.000 0.194 61 E C 1.673 178.267 176.600 -0.011 0.000 0.997 61 E CA 2.094 58.483 56.400 -0.017 0.000 0.801 61 E CB -0.287 29.394 29.700 -0.032 0.000 0.746 61 E HN 0.783 nan 8.360 nan 0.000 0.450 62 N N 0.306 118.999 118.700 -0.012 0.000 2.449 62 N HA -0.034 4.764 4.740 0.097 0.000 0.191 62 N C 0.358 175.867 175.510 -0.002 0.000 1.161 62 N CA 0.524 53.569 53.050 -0.008 0.000 0.863 62 N CB 0.338 38.819 38.487 -0.011 0.000 0.980 62 N HN 0.025 nan 8.380 nan 0.000 0.458 63 D N 0.178 120.577 120.400 -0.003 0.000 2.271 63 D HA 0.134 4.832 4.640 0.097 0.000 0.206 63 D C 0.364 176.669 176.300 0.007 0.000 0.967 63 D CA 0.561 54.559 54.000 -0.003 0.000 0.867 63 D CB 0.469 41.262 40.800 -0.012 0.000 0.960 63 D HN 0.280 nan 8.370 nan 0.000 0.509 64 L N 0.151 121.384 121.223 0.018 0.000 2.301 64 L HA 0.577 4.975 4.340 0.097 0.000 0.264 64 L C -0.788 176.117 176.870 0.059 0.000 1.016 64 L CA -1.284 53.580 54.840 0.039 0.000 0.821 64 L CB 1.869 43.948 42.059 0.034 0.000 1.346 64 L HN -0.200 nan 8.230 nan 0.000 0.429 65 L N -0.244 121.039 121.223 0.099 0.000 2.409 65 L HA 0.912 5.310 4.340 0.097 0.000 0.255 65 L C -0.685 176.254 176.870 0.115 0.000 1.027 65 L CA -0.876 54.019 54.840 0.092 0.000 0.834 65 L CB 1.681 43.791 42.059 0.085 0.000 1.426 65 L HN 0.336 nan 8.230 nan 0.000 0.411 66 V N -0.963 118.999 119.914 0.081 0.000 2.581 66 V HA 0.767 4.945 4.120 0.097 0.000 0.303 66 V C -0.362 175.761 176.094 0.047 0.000 1.041 66 V CA -0.702 61.650 62.300 0.087 0.000 0.907 66 V CB 1.569 33.448 31.823 0.094 0.000 0.994 66 V HN 0.844 nan 8.190 nan 0.000 0.442 67 R N 4.330 124.849 120.500 0.031 0.000 2.337 67 R HA 0.706 5.104 4.340 0.097 0.000 0.319 67 R C -1.140 175.171 176.300 0.019 0.000 0.954 67 R CA -0.426 55.655 56.100 -0.032 0.000 0.840 67 R CB 1.763 31.968 30.300 -0.158 0.000 1.164 67 R HN 0.770 nan 8.270 nan 0.000 0.472 68 I N 1.166 121.760 120.570 0.040 0.000 2.404 68 I HA 0.400 4.628 4.170 0.097 0.000 0.293 68 I C 0.995 177.160 176.117 0.080 0.000 0.992 68 I CA -0.233 61.124 61.300 0.095 0.000 1.149 68 I CB 2.039 40.109 38.000 0.118 0.000 1.315 68 I HN 0.913 nan 8.210 nan 0.000 0.446 69 G N 3.985 112.857 108.800 0.119 0.000 2.144 69 G HA2 -0.201 3.817 3.960 0.097 0.000 0.218 69 G HA3 -0.201 3.817 3.960 0.097 0.000 0.218 69 G C 0.166 175.116 174.900 0.084 0.000 0.988 69 G CA -0.538 44.629 45.100 0.112 0.000 0.659 69 G HN 0.551 nan 8.290 nan 0.000 0.522 70 K N -0.895 119.581 120.400 0.126 0.000 2.202 70 K HA 0.503 4.881 4.320 0.097 0.000 0.264 70 K C 0.855 177.682 176.600 0.378 0.000 1.010 70 K CA 0.032 56.392 56.287 0.121 0.000 0.940 70 K CB 0.962 33.417 32.500 -0.075 0.000 0.983 70 K HN 0.378 nan 8.250 nan 0.000 0.475 71 H N -0.170 119.014 119.070 0.190 0.000 2.179 71 H HA 0.115 4.728 4.556 0.096 0.000 0.246 71 H C 0.272 175.817 175.328 0.361 0.000 0.904 71 H CA 0.275 56.479 56.048 0.259 0.000 1.113 71 H CB 0.281 30.085 29.762 0.070 0.000 1.396 71 H HN 0.476 nan 8.280 nan 0.000 0.484 72 S N 0.793 116.538 115.700 0.075 0.000 2.572 72 S HA 0.057 4.585 4.470 0.097 0.000 0.279 72 S C 1.482 176.008 174.600 -0.124 0.000 1.341 72 S CA -0.341 57.846 58.200 -0.022 0.000 1.043 72 S CB 0.666 63.849 63.200 -0.027 0.000 0.887 72 S HN 0.516 nan 8.310 nan 0.000 0.516 73 R N 1.230 121.651 120.500 -0.130 0.000 2.062 73 R HA -0.049 4.349 4.340 0.097 0.000 0.226 73 R C 2.024 178.166 176.300 -0.265 0.000 1.125 73 R CA 2.043 57.920 56.100 -0.371 0.000 0.966 73 R CB -0.784 29.474 30.300 -0.069 0.000 0.861 73 R HN 0.904 nan 8.270 nan 0.000 0.433 74 T N -1.673 112.809 114.554 -0.120 0.000 3.042 74 T HA 0.227 4.635 4.350 0.097 0.000 0.245 74 T C 1.018 175.683 174.700 -0.059 0.000 1.029 74 T CA -0.385 61.677 62.100 -0.063 0.000 1.120 74 T CB 0.104 68.963 68.868 -0.015 0.000 0.917 74 T HN -0.058 nan 8.240 nan 0.000 0.467 75 R N 1.627 122.095 120.500 -0.053 0.000 2.489 75 R HA 0.297 4.695 4.340 0.097 0.000 0.287 75 R C -0.116 176.163 176.300 -0.035 0.000 1.053 75 R CA -0.276 55.809 56.100 -0.024 0.000 1.036 75 R CB 0.259 30.547 30.300 -0.019 0.000 0.966 75 R HN 0.466 nan 8.270 nan 0.000 0.432 76 Y N 2.274 122.504 120.300 -0.117 0.000 2.433 76 Y HA -0.008 4.599 4.550 0.096 0.000 0.411 76 Y C 1.762 177.600 175.900 -0.104 0.000 1.383 76 Y CA 0.477 58.498 58.100 -0.132 0.000 1.896 76 Y CB 0.506 38.892 38.460 -0.124 0.000 1.750 76 Y HN 0.526 nan 8.280 nan 0.000 0.627 77 R N -0.719 119.546 120.500 -0.391 0.000 3.199 77 R HA 0.211 4.609 4.340 0.097 0.000 0.158 77 R C 0.401 176.604 176.300 -0.163 0.000 1.302 77 R CA 0.274 56.273 56.100 -0.169 0.000 1.139 77 R CB 0.026 30.328 30.300 0.004 0.000 1.304 77 R HN 0.620 nan 8.270 nan 0.000 0.483 78 N N 0.714 119.339 118.700 -0.126 0.000 2.279 78 N HA 0.168 4.966 4.740 0.097 0.000 0.226 78 N C 0.652 176.102 175.510 -0.100 0.000 1.126 78 N CA 0.313 53.317 53.050 -0.076 0.000 0.846 78 N CB 1.022 39.493 38.487 -0.025 0.000 1.050 78 N HN 0.331 nan 8.380 nan 0.000 0.502 79 I N -0.079 120.367 120.570 -0.207 0.000 3.534 79 I HA 0.024 4.252 4.170 0.097 0.000 0.251 79 I C 0.894 176.909 176.117 -0.169 0.000 1.136 79 I CA -0.016 61.125 61.300 -0.265 0.000 1.475 79 I CB 0.097 37.791 38.000 -0.509 0.000 1.526 79 I HN 0.030 nan 8.210 nan 0.000 0.454 80 E N 3.325 123.377 120.200 -0.247 0.000 2.366 80 E HA 0.253 4.661 4.350 0.097 0.000 0.266 80 E C -0.827 175.700 176.600 -0.121 0.000 1.051 80 E CA -0.469 55.821 56.400 -0.183 0.000 0.884 80 E CB 0.860 30.398 29.700 -0.270 0.000 1.006 80 E HN -0.029 nan 8.360 nan 0.000 0.417 81 K N 3.347 123.721 120.400 -0.042 0.000 2.426 81 K HA 0.420 4.798 4.320 0.097 0.000 0.254 81 K C -0.705 175.898 176.600 0.005 0.000 0.936 81 K CA -0.641 55.644 56.287 -0.004 0.000 0.801 81 K CB 1.652 34.166 32.500 0.024 0.000 1.139 81 K HN 0.574 nan 8.250 nan 0.000 0.424 82 I N 1.239 121.819 120.570 0.016 0.000 2.336 82 I HA 0.199 4.427 4.170 0.097 0.000 0.292 82 I C 0.340 176.464 176.117 0.011 0.000 0.991 82 I CA -0.306 61.001 61.300 0.012 0.000 1.227 82 I CB 1.676 39.686 38.000 0.017 0.000 1.366 82 I HN 0.392 nan 8.210 nan 0.000 0.466 83 S N 6.852 122.560 115.700 0.013 0.000 2.542 83 S HA 0.650 5.178 4.470 0.097 0.000 0.293 83 S C -0.250 174.353 174.600 0.005 0.000 1.089 83 S CA -0.869 57.333 58.200 0.003 0.000 0.961 83 S CB 1.122 64.321 63.200 -0.002 0.000 1.062 83 S HN 0.367 nan 8.310 nan 0.000 0.483 84 M N 2.984 122.579 119.600 -0.009 0.000 2.197 84 M HA 0.433 4.971 4.480 0.097 0.000 0.305 84 M C -0.498 175.790 176.300 -0.021 0.000 1.162 84 M CA -0.248 55.047 55.300 -0.009 0.000 1.099 84 M CB -0.008 32.581 32.600 -0.018 0.000 1.430 84 M HN 0.547 nan 8.290 nan 0.000 0.481 85 L N 0.711 121.923 121.223 -0.018 0.000 2.282 85 L HA 0.285 4.683 4.340 0.097 0.000 0.288 85 L C 1.280 178.118 176.870 -0.053 0.000 1.033 85 L CA -0.224 54.598 54.840 -0.029 0.000 0.807 85 L CB 1.247 43.304 42.059 -0.003 0.000 1.209 85 L HN 0.790 nan 8.230 nan 0.000 0.423 86 E N 2.415 122.564 120.200 -0.085 0.000 2.060 86 E HA -0.045 4.363 4.350 0.097 0.000 0.189 86 E C 0.114 176.660 176.600 -0.090 0.000 0.974 86 E CA 0.821 57.160 56.400 -0.101 0.000 0.808 86 E CB 0.614 30.222 29.700 -0.152 0.000 0.768 86 E HN 0.439 nan 8.360 nan 0.000 0.453 87 K N 0.079 120.428 120.400 -0.084 0.000 2.543 87 K HA 0.378 4.756 4.320 0.097 0.000 0.255 87 K C -1.741 174.784 176.600 -0.125 0.000 0.934 87 K CA -0.329 55.877 56.287 -0.135 0.000 0.810 87 K CB 1.395 33.801 32.500 -0.157 0.000 1.315 87 K HN -0.021 nan 8.250 nan 0.000 0.433 88 I N 4.467 124.929 120.570 -0.181 0.000 2.353 88 I HA 0.341 4.568 4.170 0.097 0.000 0.293 88 I C -0.888 175.126 176.117 -0.171 0.000 0.992 88 I CA -0.745 60.522 61.300 -0.055 0.000 1.268 88 I CB 0.832 38.832 38.000 -0.001 0.000 1.387 88 I HN 0.560 nan 8.210 nan 0.000 0.478 89 Y N 6.568 127.041 120.300 0.288 0.000 2.326 89 Y HA 0.566 5.154 4.550 0.065 0.000 0.331 89 Y C -0.232 175.962 175.900 0.489 0.000 0.962 89 Y CA -0.555 57.778 58.100 0.388 0.000 1.167 89 Y CB 1.352 40.042 38.460 0.384 0.000 1.148 89 Y HN 0.304 nan 8.280 nan 0.000 0.463 90 I N 3.040 123.906 120.570 0.494 0.000 2.474 90 I HA 0.216 4.444 4.170 0.097 0.000 0.294 90 I C 0.094 176.274 176.117 0.105 0.000 1.005 90 I CA -1.032 60.416 61.300 0.246 0.000 1.113 90 I CB 1.210 39.276 38.000 0.111 0.000 1.289 90 I HN 0.595 nan 8.210 nan 0.000 0.436 91 H N 7.392 126.119 119.070 -0.571 0.000 3.140 91 H HA -0.016 4.605 4.556 0.107 0.000 0.316 91 H C -1.763 173.410 175.328 -0.258 0.000 0.986 91 H CA -0.413 55.067 56.048 -0.946 0.000 1.397 91 H CB 1.265 30.445 29.762 -0.971 0.000 1.377 91 H HN 0.357 nan 8.280 nan 0.000 0.585 92 P HA -0.113 nan 4.420 nan 0.000 0.216 92 P C 0.616 177.971 177.300 0.093 0.000 1.150 92 P CA 1.640 64.721 63.100 -0.032 0.000 0.843 92 P CB 0.196 31.846 31.700 -0.084 0.000 0.787 93 R N -2.105 118.531 120.500 0.227 0.000 2.586 93 R HA 0.140 4.538 4.340 0.097 0.000 0.306 93 R C -0.015 176.375 176.300 0.150 0.000 1.079 93 R CA -0.605 55.599 56.100 0.174 0.000 1.083 93 R CB -0.451 29.936 30.300 0.144 0.000 1.306 93 R HN 0.201 nan 8.270 nan 0.000 0.567 94 Y N 1.459 121.799 120.300 0.066 0.000 2.526 94 Y HA 0.047 4.653 4.550 0.092 0.000 0.330 94 Y C -0.282 175.640 175.900 0.037 0.000 1.156 94 Y CA -0.623 57.491 58.100 0.023 0.000 1.419 94 Y CB 0.345 38.840 38.460 0.058 0.000 1.250 94 Y HN -0.076 nan 8.280 nan 0.000 0.540 95 N N 8.047 126.433 118.700 -0.524 0.000 2.696 95 N HA 0.106 4.904 4.740 0.097 0.000 0.246 95 N C -0.716 174.394 175.510 -0.667 0.000 1.057 95 N CA -0.785 51.936 53.050 -0.549 0.000 0.867 95 N CB 0.024 38.324 38.487 -0.313 0.000 1.141 95 N HN 0.765 nan 8.380 nan 0.000 0.517 96 W N 3.838 124.641 121.300 -0.829 0.000 3.043 96 W HA 0.245 4.959 4.660 0.090 0.000 0.435 96 W C 0.806 177.154 176.519 -0.286 0.000 0.851 96 W CA -0.544 56.484 57.345 -0.527 0.000 2.031 96 W CB -0.649 28.595 29.460 -0.360 0.000 0.919 96 W HN 0.583 nan 8.180 nan 0.000 0.796 97 E N 3.026 123.007 120.200 -0.366 0.000 2.786 97 E HA -0.402 4.006 4.350 0.097 0.000 0.237 97 E C 1.205 177.601 176.600 -0.340 0.000 0.950 97 E CA 3.346 59.562 56.400 -0.306 0.000 1.380 97 E CB -0.564 28.969 29.700 -0.279 0.000 1.351 97 E HN 0.462 nan 8.360 nan 0.000 0.484 98 N N -0.421 118.060 118.700 -0.366 0.000 2.194 98 N HA 0.066 4.864 4.740 0.097 0.000 0.231 98 N C 0.147 175.346 175.510 -0.519 0.000 1.247 98 N CA 0.353 53.095 53.050 -0.514 0.000 0.884 98 N CB 0.062 38.296 38.487 -0.422 0.000 1.146 98 N HN 0.437 nan 8.380 nan 0.000 0.516 99 L N 0.299 121.335 121.223 -0.313 0.000 3.634 99 L HA -0.219 4.179 4.340 0.097 0.000 0.423 99 L C -0.610 176.286 176.870 0.044 0.000 1.253 99 L CA 0.521 55.317 54.840 -0.074 0.000 0.885 99 L CB -1.596 40.450 42.059 -0.022 0.000 1.789 99 L HN 0.223 nan 8.230 nan 0.000 0.904 100 D N 1.053 121.427 120.400 -0.043 0.000 2.424 100 D HA 0.253 4.951 4.640 0.097 0.000 0.244 100 D C 0.889 177.224 176.300 0.058 0.000 1.134 100 D CA 0.203 54.203 54.000 0.001 0.000 0.881 100 D CB 0.476 41.237 40.800 -0.065 0.000 1.191 100 D HN 0.209 nan 8.370 nan 0.000 0.445 101 R N 1.688 122.195 120.500 0.012 0.000 3.267 101 R HA -0.212 4.186 4.340 0.097 0.000 0.254 101 R C -0.754 175.582 176.300 0.060 0.000 0.993 101 R CA 0.545 56.572 56.100 -0.123 0.000 0.670 101 R CB -1.406 28.627 30.300 -0.446 0.000 1.125 101 R HN 0.367 nan 8.270 nan 0.000 0.434 102 D N 1.158 121.652 120.400 0.157 0.000 2.551 102 D HA 0.289 4.987 4.640 0.097 0.000 0.223 102 D C -0.363 175.955 176.300 0.029 0.000 1.144 102 D CA 0.077 54.175 54.000 0.164 0.000 1.025 102 D CB 0.168 41.161 40.800 0.322 0.000 1.085 102 D HN 0.398 nan 8.370 nan 0.000 0.506 103 I N 1.128 121.634 120.570 -0.106 0.000 2.644 103 I HA 0.632 4.860 4.170 0.097 0.000 0.291 103 I C -1.761 174.344 176.117 -0.019 0.000 1.180 103 I CA -0.574 60.723 61.300 -0.006 0.000 1.040 103 I CB 1.631 39.671 38.000 0.066 0.000 1.255 103 I HN 0.240 nan 8.210 nan 0.000 0.422 104 A N 7.558 130.496 122.820 0.197 0.000 2.486 104 A HA 0.817 5.195 4.320 0.097 0.000 0.300 104 A C -1.935 175.935 177.584 0.477 0.000 1.048 104 A CA -0.494 51.754 52.037 0.353 0.000 0.696 104 A CB 1.633 20.723 19.000 0.150 0.000 1.278 104 A HN 0.645 nan 8.150 nan 0.000 0.405 105 L N 1.642 123.231 121.223 0.611 0.000 2.334 105 L HA 0.708 5.106 4.340 0.097 0.000 0.273 105 L C -0.337 176.866 176.870 0.554 0.000 1.013 105 L CA -0.306 54.830 54.840 0.493 0.000 0.816 105 L CB 1.947 44.170 42.059 0.273 0.000 1.278 105 L HN 0.749 nan 8.230 nan 0.000 0.431 106 M N 2.962 122.864 119.600 0.504 0.000 2.204 106 M HA 0.352 4.890 4.480 0.097 0.000 0.293 106 M C -0.957 175.444 176.300 0.169 0.000 0.994 106 M CA -0.750 54.753 55.300 0.337 0.000 0.925 106 M CB 2.248 34.969 32.600 0.201 0.000 1.577 106 M HN 0.228 nan 8.290 nan 0.000 0.439 107 K N 3.813 124.175 120.400 -0.064 0.000 2.258 107 K HA 0.569 4.947 4.320 0.097 0.000 0.284 107 K C -1.409 175.002 176.600 -0.315 0.000 1.051 107 K CA -0.139 55.790 56.287 -0.597 0.000 0.923 107 K CB 0.668 32.790 32.500 -0.631 0.000 1.046 107 K HN 0.687 nan 8.250 nan 0.000 0.474 108 L N 5.694 126.717 121.223 -0.334 0.000 2.292 108 L HA 0.282 4.680 4.340 0.097 0.000 0.284 108 L C 1.222 177.985 176.870 -0.177 0.000 1.065 108 L CA -0.519 54.214 54.840 -0.179 0.000 0.806 108 L CB 1.251 43.239 42.059 -0.118 0.000 1.175 108 L HN 0.765 nan 8.230 nan 0.000 0.431 109 K N 1.511 121.839 120.400 -0.121 0.000 2.097 109 K HA -0.093 4.285 4.320 0.097 0.000 0.206 109 K C 0.662 177.206 176.600 -0.093 0.000 1.049 109 K CA 1.341 57.564 56.287 -0.106 0.000 0.933 109 K CB 0.120 32.574 32.500 -0.075 0.000 0.717 109 K HN 0.359 nan 8.250 nan 0.000 0.442 110 K N 1.625 121.980 120.400 -0.075 0.000 2.464 110 K HA 0.224 4.601 4.320 0.097 0.000 0.252 110 K C -2.771 173.791 176.600 -0.063 0.000 1.000 110 K CA -2.359 53.892 56.287 -0.061 0.000 0.951 110 K CB 1.436 33.912 32.500 -0.040 0.000 1.183 110 K HN -0.237 nan 8.250 nan 0.000 0.445 111 P HA -0.043 nan 4.420 nan 0.000 0.266 111 P C -0.822 176.436 177.300 -0.071 0.000 1.195 111 P CA -0.359 62.693 63.100 -0.079 0.000 0.768 111 P CB 0.790 32.433 31.700 -0.095 0.000 0.838 112 V N 2.414 122.294 119.914 -0.057 0.000 2.539 112 V HA 0.532 4.710 4.120 0.097 0.000 0.292 112 V C 0.533 176.538 176.094 -0.149 0.000 1.045 112 V CA -0.711 61.566 62.300 -0.038 0.000 0.945 112 V CB 1.256 33.112 31.823 0.056 0.000 0.993 112 V HN 0.642 nan 8.190 nan 0.000 0.464 113 A N 4.036 126.790 122.820 -0.110 0.000 2.331 113 A HA 0.723 5.101 4.320 0.097 0.000 0.283 113 A C -0.546 177.034 177.584 -0.006 0.000 1.142 113 A CA -0.312 51.621 52.037 -0.172 0.000 0.812 113 A CB -0.001 18.953 19.000 -0.078 0.000 1.074 113 A HN 0.535 nan 8.150 nan 0.000 0.497 114 F N 1.887 121.865 119.950 0.047 0.000 2.443 114 F HA 0.441 5.025 4.527 0.095 0.000 0.353 114 F C 1.290 177.136 175.800 0.076 0.000 1.101 114 F CA -0.030 58.014 58.000 0.074 0.000 1.226 114 F CB 0.744 39.793 39.000 0.081 0.000 1.140 114 F HN 0.703 nan 8.300 nan 0.000 0.557 115 S N 0.342 116.208 115.700 0.277 0.000 2.998 115 S HA 0.396 4.923 4.470 0.097 0.000 0.323 115 S C 0.287 174.875 174.600 -0.020 0.000 1.141 115 S CA -0.734 57.536 58.200 0.118 0.000 0.873 115 S CB 1.170 64.447 63.200 0.127 0.000 1.315 115 S HN 0.360 nan 8.310 nan 0.000 0.637 116 D N 0.047 120.287 120.400 -0.266 0.000 2.264 116 D HA 0.052 4.750 4.640 0.097 0.000 0.208 116 D C 0.776 176.731 176.300 -0.576 0.000 0.966 116 D CA 1.417 55.097 54.000 -0.533 0.000 0.864 116 D CB -0.277 40.010 40.800 -0.855 0.000 0.933 116 D HN 0.605 nan 8.370 nan 0.000 0.499 117 Y N -0.744 119.543 120.300 -0.020 0.000 2.444 117 Y HA 0.381 4.988 4.550 0.096 0.000 0.249 117 Y C 0.641 176.534 175.900 -0.012 0.000 1.134 117 Y CA -0.282 57.791 58.100 -0.044 0.000 1.261 117 Y CB 0.764 39.203 38.460 -0.035 0.000 1.143 117 Y HN -0.206 nan 8.280 nan 0.000 0.523 118 I N 0.357 121.023 120.570 0.159 0.000 2.439 118 I HA 0.386 4.614 4.170 0.097 0.000 0.285 118 I C -1.241 175.007 176.117 0.218 0.000 1.021 118 I CA -0.520 60.896 61.300 0.194 0.000 1.091 118 I CB 1.629 39.779 38.000 0.250 0.000 1.242 118 I HN 0.037 nan 8.210 nan 0.000 0.439 119 H N 6.894 125.963 119.070 -0.003 0.000 3.123 119 H HA 0.398 5.012 4.556 0.098 0.000 0.346 119 H C -2.917 172.401 175.328 -0.017 0.000 1.138 119 H CA -1.003 54.935 56.048 -0.184 0.000 1.273 119 H CB 2.999 32.693 29.762 -0.114 0.000 1.926 119 H HN 0.204 nan 8.280 nan 0.000 0.524 120 P HA 0.128 nan 4.420 nan 0.000 0.277 120 P C -0.672 176.632 177.300 0.006 0.000 1.240 120 P CA -0.374 62.651 63.100 -0.124 0.000 0.798 120 P CB 1.748 33.279 31.700 -0.281 0.000 0.979 121 V N 2.983 122.837 119.914 -0.100 0.000 2.644 121 V HA 0.209 4.387 4.120 0.097 0.000 0.295 121 V C -0.123 175.784 176.094 -0.312 0.000 1.053 121 V CA -0.456 61.532 62.300 -0.520 0.000 0.987 121 V CB 0.845 32.066 31.823 -1.004 0.000 1.006 121 V HN 0.679 nan 8.190 nan 0.000 0.472 122 C N 6.599 125.665 119.300 -0.391 0.000 2.601 122 C HA 0.405 4.923 4.460 0.097 0.000 0.409 122 C C 0.337 175.277 174.990 -0.083 0.000 1.293 122 C CA -0.853 57.986 59.018 -0.297 0.000 2.101 122 C CB -0.578 26.748 27.740 -0.689 0.000 2.639 122 C HN 0.730 nan 8.230 nan 0.000 0.592 123 L N 5.340 126.600 121.223 0.061 0.000 2.312 123 L HA 0.378 4.776 4.340 0.097 0.000 0.281 123 L C -1.818 175.244 176.870 0.320 0.000 1.070 123 L CA -1.312 53.634 54.840 0.176 0.000 0.805 123 L CB 0.801 42.938 42.059 0.129 0.000 1.174 123 L HN 0.468 nan 8.230 nan 0.000 0.434 124 P HA 0.093 nan 4.420 nan 0.000 0.276 124 P C -1.246 176.104 177.300 0.083 0.000 1.230 124 P CA -0.481 62.694 63.100 0.125 0.000 0.776 124 P CB 0.736 32.412 31.700 -0.040 0.000 0.888 125 D N 2.464 122.835 120.400 -0.048 0.000 2.383 125 D HA 0.068 4.766 4.640 0.097 0.000 0.248 125 D C 1.105 177.215 176.300 -0.317 0.000 1.170 125 D CA -0.617 53.359 54.000 -0.040 0.000 0.977 125 D CB 1.336 42.120 40.800 -0.027 0.000 1.120 125 D HN 0.300 nan 8.370 nan 0.000 0.481 126 R N -0.040 120.303 120.500 -0.262 0.000 2.091 126 R HA -0.207 4.191 4.340 0.097 0.000 0.238 126 R C 2.099 178.129 176.300 -0.450 0.000 1.136 126 R CA 1.820 57.591 56.100 -0.548 0.000 0.959 126 R CB -0.109 30.158 30.300 -0.055 0.000 0.856 126 R HN 0.679 nan 8.270 nan 0.000 0.437 127 E N -0.261 119.779 120.200 -0.266 0.000 2.072 127 E HA -0.087 4.321 4.350 0.097 0.000 0.191 127 E C -0.299 176.138 176.600 -0.271 0.000 0.985 127 E CA 1.117 57.386 56.400 -0.218 0.000 0.801 127 E CB 0.072 29.684 29.700 -0.146 0.000 0.750 127 E HN 0.196 nan 8.360 nan 0.000 0.452 128 T N 2.188 116.536 114.554 -0.343 0.000 2.793 128 T HA 0.083 4.491 4.350 0.097 0.000 0.289 128 T C 0.437 174.902 174.700 -0.391 0.000 0.956 128 T CA 0.229 62.076 62.100 -0.422 0.000 1.177 128 T CB 0.788 69.232 68.868 -0.707 0.000 0.897 128 T HN 0.243 nan 8.240 nan 0.000 0.533 129 L N 2.130 123.294 121.223 -0.098 0.000 2.099 129 L HA -0.118 4.280 4.340 0.097 0.000 0.484 129 L C 0.571 177.395 176.870 -0.077 0.000 0.718 129 L CA 0.874 55.719 54.840 0.009 0.000 3.119 129 L CB -1.026 40.995 42.059 -0.063 0.000 0.745 129 L HN 0.555 nan 8.230 nan 0.000 0.741 130 L N 3.014 124.106 121.223 -0.218 0.000 2.382 130 L HA 0.245 4.643 4.340 0.097 0.000 0.259 130 L C 0.028 176.688 176.870 -0.349 0.000 1.291 130 L CA 1.105 55.747 54.840 -0.329 0.000 1.176 130 L CB -0.740 41.078 42.059 -0.402 0.000 1.373 130 L HN 0.406 nan 8.230 nan 0.000 0.426 131 Q N 1.967 121.507 119.800 -0.433 0.000 2.389 131 Q HA 0.524 4.922 4.340 0.097 0.000 0.277 131 Q C -0.406 175.329 176.000 -0.442 0.000 1.082 131 Q CA -0.868 54.611 55.803 -0.540 0.000 0.810 131 Q CB 2.265 30.455 28.738 -0.914 0.000 1.374 131 Q HN 0.568 nan 8.270 nan 0.000 0.422 132 A N 0.408 123.047 122.820 -0.301 0.000 2.511 132 A HA 0.451 4.829 4.320 0.097 0.000 0.242 132 A C 1.195 178.724 177.584 -0.092 0.000 1.069 132 A CA 1.253 53.187 52.037 -0.172 0.000 0.763 132 A CB -0.620 18.299 19.000 -0.134 0.000 1.001 132 A HN 1.092 nan 8.150 nan 0.000 0.498 133 G N 0.620 109.416 108.800 -0.008 0.000 2.268 133 G HA2 -0.231 3.787 3.960 0.097 0.000 0.240 133 G HA3 -0.231 3.787 3.960 0.097 0.000 0.240 133 G C 0.077 175.101 174.900 0.206 0.000 1.010 133 G CA 0.371 45.523 45.100 0.087 0.000 0.618 133 G HN 0.772 nan 8.290 nan 0.000 0.516 134 Y N 2.078 122.336 120.300 -0.069 0.000 2.377 134 Y HA 0.523 5.131 4.550 0.096 0.000 0.330 134 Y C 1.152 177.021 175.900 -0.051 0.000 1.108 134 Y CA -0.704 57.356 58.100 -0.066 0.000 1.308 134 Y CB 0.667 39.076 38.460 -0.085 0.000 1.216 134 Y HN 0.104 nan 8.280 nan 0.000 0.518 135 K N 2.130 122.562 120.400 0.053 0.000 2.172 135 K HA 0.595 4.973 4.320 0.097 0.000 0.276 135 K C 0.394 176.980 176.600 -0.023 0.000 1.013 135 K CA -0.459 55.834 56.287 0.009 0.000 0.913 135 K CB 1.286 33.773 32.500 -0.022 0.000 1.055 135 K HN 0.871 nan 8.250 nan 0.000 0.461 136 G N 1.380 110.124 108.800 -0.093 0.000 2.735 136 G HA2 0.507 4.525 3.960 0.097 0.000 0.301 136 G HA3 0.507 4.525 3.960 0.097 0.000 0.301 136 G C -1.279 173.288 174.900 -0.555 0.000 1.279 136 G CA -0.639 44.167 45.100 -0.490 0.000 1.019 136 G HN 0.521 nan 8.290 nan 0.000 0.497 137 R N -0.512 119.612 120.500 -0.627 0.000 2.513 137 R HA 0.589 4.987 4.340 0.097 0.000 0.301 137 R C -1.532 174.580 176.300 -0.313 0.000 0.968 137 R CA -0.415 55.508 56.100 -0.294 0.000 0.872 137 R CB 1.970 32.257 30.300 -0.022 0.000 1.177 137 R HN 0.318 nan 8.270 nan 0.000 0.444 138 V N 3.244 123.078 119.914 -0.133 0.000 2.513 138 V HA 0.530 4.708 4.120 0.097 0.000 0.299 138 V C -0.170 175.932 176.094 0.014 0.000 1.035 138 V CA -0.674 61.641 62.300 0.025 0.000 0.889 138 V CB 1.840 33.782 31.823 0.199 0.000 0.988 138 V HN 0.978 nan 8.190 nan 0.000 0.440 139 T N 0.527 115.089 114.554 0.014 0.000 2.893 139 T HA 0.947 5.354 4.350 0.097 0.000 0.291 139 T C -0.170 174.461 174.700 -0.115 0.000 1.028 139 T CA -0.425 61.619 62.100 -0.094 0.000 0.995 139 T CB 2.095 70.868 68.868 -0.157 0.000 1.051 139 T HN 1.371 nan 8.240 nan 0.000 0.470 140 G N -0.066 108.581 108.800 -0.254 0.000 2.368 140 G HA2 0.428 4.446 3.960 0.097 0.000 0.293 140 G HA3 0.428 4.446 3.960 0.097 0.000 0.293 140 G C -1.138 173.580 174.900 -0.303 0.000 1.467 140 G CA -0.854 44.113 45.100 -0.222 0.000 0.804 140 G HN 0.666 nan 8.290 nan 0.000 0.535 141 W N 1.135 122.463 121.300 0.046 0.000 3.102 141 W HA 0.355 5.072 4.660 0.095 0.000 0.401 141 W C 1.102 177.645 176.519 0.040 0.000 1.070 141 W CA -0.112 57.251 57.345 0.030 0.000 1.921 141 W CB 0.845 30.324 29.460 0.032 0.000 1.118 141 W HN 0.796 nan 8.180 nan 0.000 0.647 142 G N 1.372 110.293 108.800 0.202 0.000 2.653 142 G HA2 -0.009 4.009 3.960 0.097 0.000 0.265 142 G HA3 -0.009 4.009 3.960 0.097 0.000 0.265 142 G C 0.269 175.238 174.900 0.114 0.000 1.237 142 G CA -0.513 44.678 45.100 0.152 0.000 0.946 142 G HN -0.102 nan 8.290 nan 0.000 0.522 143 N N -0.439 118.318 118.700 0.095 0.000 2.293 143 N HA -0.039 4.758 4.740 0.097 0.000 0.253 143 N C 1.388 176.937 175.510 0.065 0.000 1.248 143 N CA 0.028 53.123 53.050 0.075 0.000 0.845 143 N CB 1.023 39.550 38.487 0.065 0.000 1.073 143 N HN 0.348 nan 8.380 nan 0.000 0.464 144 L N 0.380 121.637 121.223 0.056 0.000 2.418 144 L HA 0.023 4.421 4.340 0.097 0.000 0.218 144 L C 1.310 178.206 176.870 0.042 0.000 1.125 144 L CA 0.861 55.729 54.840 0.047 0.000 0.835 144 L CB -0.410 41.674 42.059 0.041 0.000 0.953 144 L HN 0.639 nan 8.230 nan 0.000 0.454 145 K N -0.501 119.924 120.400 0.042 0.000 2.507 145 K HA 0.384 4.762 4.320 0.097 0.000 0.284 145 K C 0.473 177.096 176.600 0.039 0.000 1.038 145 K CA -0.464 55.845 56.287 0.037 0.000 0.903 145 K CB 0.521 33.039 32.500 0.031 0.000 1.531 145 K HN -0.106 nan 8.250 nan 0.000 0.430 146 E N 0.959 121.179 120.200 0.034 0.000 2.046 146 E HA -0.021 4.387 4.350 0.097 0.000 0.190 146 E C 0.336 176.955 176.600 0.032 0.000 0.982 146 E CA 1.676 58.097 56.400 0.035 0.000 0.800 146 E CB -0.358 29.360 29.700 0.031 0.000 0.756 146 E HN 1.005 nan 8.360 nan 0.000 0.449 153 S N -0.644 115.094 115.700 0.063 0.000 2.446 153 S HA 0.218 4.746 4.470 0.097 0.000 0.225 153 S C 0.946 175.571 174.600 0.041 0.000 1.016 153 S CA 1.115 59.343 58.200 0.047 0.000 0.943 153 S CB -0.374 62.842 63.200 0.027 0.000 0.786 153 S HN 0.706 nan 8.310 nan 0.000 0.508 154 V N -1.688 118.234 119.914 0.014 0.000 3.141 154 V HA 0.722 4.900 4.120 0.097 0.000 0.312 154 V C -0.279 175.757 176.094 -0.096 0.000 1.157 154 V CA -1.627 60.596 62.300 -0.128 0.000 1.041 154 V CB 1.157 32.707 31.823 -0.455 0.000 1.071 154 V HN 0.264 nan 8.190 nan 0.000 0.441 155 L N 2.491 123.549 121.223 -0.274 0.000 2.559 155 L HA 0.289 4.687 4.340 0.097 0.000 0.282 155 L C 0.139 176.800 176.870 -0.347 0.000 1.232 155 L CA 1.164 55.619 54.840 -0.642 0.000 0.885 155 L CB 0.007 41.650 42.059 -0.693 0.000 1.131 155 L HN 0.840 nan 8.230 nan 0.000 0.498 156 Q N 3.934 123.530 119.800 -0.341 0.000 2.306 156 Q HA 0.608 5.006 4.340 0.097 0.000 0.265 156 Q C -1.250 174.664 176.000 -0.143 0.000 1.022 156 Q CA -0.653 55.051 55.803 -0.164 0.000 0.853 156 Q CB 2.282 30.964 28.738 -0.093 0.000 1.327 156 Q HN 0.504 nan 8.270 nan 0.000 0.449 157 V N 1.721 121.588 119.914 -0.079 0.000 2.577 157 V HA 0.577 4.755 4.120 0.097 0.000 0.303 157 V C -0.578 175.510 176.094 -0.010 0.000 1.042 157 V CA -0.700 61.564 62.300 -0.060 0.000 0.872 157 V CB 2.233 34.014 31.823 -0.071 0.000 0.998 157 V HN 0.505 nan 8.190 nan 0.000 0.423 158 V N 3.912 123.832 119.914 0.010 0.000 2.841 158 V HA 0.566 4.744 4.120 0.097 0.000 0.310 158 V C -0.839 175.280 176.094 0.042 0.000 1.090 158 V CA -0.855 61.476 62.300 0.051 0.000 0.930 158 V CB 2.631 34.507 31.823 0.088 0.000 1.014 158 V HN 0.868 nan 8.190 nan 0.000 0.425 159 N N 4.293 123.036 118.700 0.072 0.000 2.408 159 N HA 0.741 5.539 4.740 0.097 0.000 0.280 159 N C -1.144 174.403 175.510 0.062 0.000 1.002 159 N CA -0.257 52.819 53.050 0.043 0.000 0.907 159 N CB 1.921 40.446 38.487 0.063 0.000 1.161 159 N HN 0.520 nan 8.380 nan 0.000 0.488 160 L N 2.937 124.147 121.223 -0.022 0.000 2.410 160 L HA 0.527 4.925 4.340 0.097 0.000 0.270 160 L C -2.365 174.452 176.870 -0.088 0.000 0.983 160 L CA -1.936 52.849 54.840 -0.092 0.000 0.822 160 L CB 3.032 45.137 42.059 0.078 0.000 1.285 160 L HN 0.262 nan 8.230 nan 0.000 0.409 161 P HA 0.195 nan 4.420 nan 0.000 0.276 161 P C -0.387 176.885 177.300 -0.047 0.000 1.230 161 P CA -0.146 62.871 63.100 -0.137 0.000 0.776 161 P CB 0.854 32.414 31.700 -0.233 0.000 0.888 162 I N 2.612 123.187 120.570 0.007 0.000 2.618 162 I HA 0.015 4.243 4.170 0.097 0.000 0.284 162 I C 0.631 176.682 176.117 -0.110 0.000 1.146 162 I CA 0.049 61.315 61.300 -0.057 0.000 1.425 162 I CB 0.328 38.246 38.000 -0.136 0.000 1.383 162 I HN 0.062 nan 8.210 nan 0.000 0.562 163 V N 6.473 126.289 119.914 -0.162 0.000 2.472 163 V HA 0.160 4.338 4.120 0.097 0.000 0.290 163 V C 0.372 176.345 176.094 -0.202 0.000 1.037 163 V CA -0.897 61.258 62.300 -0.242 0.000 0.908 163 V CB 1.393 32.919 31.823 -0.495 0.000 0.985 163 V HN 0.750 nan 8.190 nan 0.000 0.454 164 E N 5.011 125.112 120.200 -0.165 0.000 2.437 164 E HA -0.040 4.368 4.350 0.097 0.000 0.263 164 E C 0.885 177.424 176.600 -0.100 0.000 1.030 164 E CA -0.266 56.065 56.400 -0.115 0.000 0.934 164 E CB 1.090 30.737 29.700 -0.088 0.000 0.943 164 E HN 0.575 nan 8.360 nan 0.000 0.444 165 R N 1.919 122.391 120.500 -0.046 0.000 2.091 165 R HA -0.103 4.295 4.340 0.097 0.000 0.238 165 R C -0.718 175.590 176.300 0.013 0.000 1.136 165 R CA 1.671 57.773 56.100 0.002 0.000 0.959 165 R CB -1.135 29.184 30.300 0.032 0.000 0.856 165 R HN 0.415 nan 8.270 nan 0.000 0.437 166 P HA -0.149 nan 4.420 nan 0.000 0.216 166 P C 1.170 178.478 177.300 0.013 0.000 1.150 166 P CA 1.170 64.278 63.100 0.013 0.000 0.843 166 P CB 0.059 31.762 31.700 0.004 0.000 0.787 167 V N -0.957 118.935 119.914 -0.037 0.000 2.453 167 V HA -0.225 3.953 4.120 0.097 0.000 0.247 167 V C 2.523 178.577 176.094 -0.067 0.000 1.048 167 V CA 1.769 64.031 62.300 -0.063 0.000 1.049 167 V CB -1.504 30.223 31.823 -0.161 0.000 0.672 167 V HN 0.194 nan 8.190 nan 0.000 0.457 168 c N -0.067 118.467 118.600 -0.110 0.000 2.413 168 c HA -0.177 4.451 4.570 0.097 0.000 0.276 168 c C 2.773 177.050 174.090 0.312 0.000 1.248 168 c CA 1.433 57.781 56.329 0.031 0.000 1.742 168 c CB -0.887 41.611 42.510 -0.020 0.000 2.017 168 c HN 0.585 nan 8.230 nan 0.000 0.481 169 K N 0.788 121.309 120.400 0.201 0.000 2.057 169 K HA -0.140 4.237 4.320 0.097 0.000 0.206 169 K C 1.333 178.026 176.600 0.155 0.000 1.050 169 K CA 1.749 58.145 56.287 0.182 0.000 0.935 169 K CB -0.168 32.402 32.500 0.117 0.000 0.715 169 K HN 0.350 nan 8.250 nan 0.000 0.439 170 D N -0.157 120.321 120.400 0.131 0.000 2.224 170 D HA -0.101 4.597 4.640 0.097 0.000 0.205 170 D C 1.810 178.203 176.300 0.154 0.000 0.965 170 D CA 1.204 55.275 54.000 0.118 0.000 0.852 170 D CB 0.040 40.896 40.800 0.094 0.000 0.947 170 D HN 0.284 nan 8.370 nan 0.000 0.494 171 S N -1.572 114.263 115.700 0.224 0.000 2.481 171 S HA -0.015 4.513 4.470 0.097 0.000 0.231 171 S C 1.057 175.798 174.600 0.236 0.000 0.996 171 S CA 0.430 58.794 58.200 0.273 0.000 0.942 171 S CB 0.077 63.559 63.200 0.469 0.000 0.768 171 S HN 0.138 nan 8.310 nan 0.000 0.520 172 T N -0.408 114.281 114.554 0.224 0.000 2.896 172 T HA 0.516 4.924 4.350 0.097 0.000 0.297 172 T C 0.175 174.941 174.700 0.111 0.000 1.108 172 T CA -0.889 61.322 62.100 0.186 0.000 1.004 172 T CB 1.718 70.741 68.868 0.259 0.000 1.159 172 T HN 0.124 nan 8.240 nan 0.000 0.499 173 R N 1.281 121.821 120.500 0.067 0.000 2.223 173 R HA 0.344 4.742 4.340 0.097 0.000 0.198 173 R C 0.507 176.789 176.300 -0.030 0.000 0.984 173 R CA 0.111 56.222 56.100 0.018 0.000 1.018 173 R CB 0.038 30.341 30.300 0.005 0.000 0.945 173 R HN 0.554 nan 8.270 nan 0.000 0.479 174 I N 2.139 122.672 120.570 -0.062 0.000 2.710 174 I HA -0.053 4.175 4.170 0.097 0.000 0.286 174 I C 0.831 176.853 176.117 -0.159 0.000 1.181 174 I CA 0.074 61.255 61.300 -0.198 0.000 1.430 174 I CB 0.347 38.081 38.000 -0.444 0.000 1.367 174 I HN 0.005 nan 8.210 nan 0.000 0.577 175 R N 6.184 126.577 120.500 -0.179 0.000 2.449 175 R HA 0.170 4.568 4.340 0.097 0.000 0.296 175 R C -0.668 175.583 176.300 -0.082 0.000 1.047 175 R CA -0.398 55.637 56.100 -0.108 0.000 1.018 175 R CB 0.305 30.538 30.300 -0.112 0.000 0.962 175 R HN 0.411 nan 8.270 nan 0.000 0.428 176 I N 3.866 124.439 120.570 0.004 0.000 2.396 176 I HA 0.219 4.447 4.170 0.097 0.000 0.292 176 I C 0.499 176.665 176.117 0.081 0.000 0.999 176 I CA -0.140 61.210 61.300 0.083 0.000 1.310 176 I CB 1.475 39.578 38.000 0.171 0.000 1.404 176 I HN 0.643 nan 8.210 nan 0.000 0.496 177 T N 3.863 118.486 114.554 0.115 0.000 2.932 177 T HA 0.272 4.680 4.350 0.097 0.000 0.289 177 T C 0.619 175.392 174.700 0.122 0.000 1.039 177 T CA -0.477 61.674 62.100 0.085 0.000 1.024 177 T CB 1.693 70.592 68.868 0.051 0.000 1.090 177 T HN 0.406 nan 8.240 nan 0.000 0.496 178 D N 0.967 121.413 120.400 0.077 0.000 2.378 178 D HA -0.045 4.653 4.640 0.097 0.000 0.222 178 D C 1.006 177.345 176.300 0.065 0.000 0.980 178 D CA 0.848 54.889 54.000 0.068 0.000 0.907 178 D CB -0.145 40.662 40.800 0.012 0.000 0.899 178 D HN 0.502 nan 8.370 nan 0.000 0.527 179 N N -0.664 118.086 118.700 0.084 0.000 2.370 179 N HA 0.107 4.905 4.740 0.097 0.000 0.198 179 N C 0.121 175.776 175.510 0.242 0.000 1.156 179 N CA 0.163 53.280 53.050 0.112 0.000 0.839 179 N CB 0.298 38.805 38.487 0.034 0.000 0.989 179 N HN 0.091 nan 8.380 nan 0.000 0.468 180 M N 0.440 120.215 119.600 0.291 0.000 2.619 180 M HA 0.463 5.001 4.480 0.097 0.000 0.297 180 M C -1.378 175.156 176.300 0.389 0.000 1.229 180 M CA -1.123 54.364 55.300 0.312 0.000 0.860 180 M CB 2.169 34.990 32.600 0.368 0.000 1.741 180 M HN -0.075 nan 8.290 nan 0.000 0.462 181 F N 0.014 120.055 119.950 0.150 0.000 2.601 181 F HA 0.846 5.430 4.527 0.096 0.000 0.309 181 F C -0.819 174.853 175.800 -0.214 0.000 1.089 181 F CA -1.409 56.574 58.000 -0.029 0.000 0.940 181 F CB 0.749 39.661 39.000 -0.148 0.000 1.273 181 F HN 0.806 nan 8.300 nan 0.000 0.450 182 c N 2.321 120.720 118.600 -0.335 0.000 2.399 182 c HA 1.015 5.643 4.570 0.097 0.000 0.348 182 c C -0.267 173.669 174.090 -0.258 0.000 1.183 182 c CA 0.084 55.978 56.329 -0.726 0.000 2.023 182 c CB 0.518 42.113 42.510 -1.525 0.000 2.361 182 c HN 1.495 nan 8.230 nan 0.000 0.521 183 A N 1.842 124.595 122.820 -0.110 0.000 2.520 183 A HA 0.698 5.075 4.320 0.097 0.000 0.298 183 A C -1.438 176.243 177.584 0.161 0.000 1.051 183 A CA -0.484 51.567 52.037 0.024 0.000 0.690 183 A CB 0.568 19.576 19.000 0.014 0.000 1.281 183 A HN 0.897 nan 8.150 nan 0.000 0.402 184 Y N 1.426 121.840 120.300 0.190 0.000 2.411 184 Y HA 0.183 4.791 4.550 0.097 0.000 0.333 184 Y C 1.567 177.589 175.900 0.203 0.000 1.186 184 Y CA 0.443 58.641 58.100 0.163 0.000 1.381 184 Y CB 0.996 39.512 38.460 0.092 0.000 1.273 184 Y HN 0.764 nan 8.280 nan 0.000 0.546 185 K N 1.802 122.429 120.400 0.378 0.000 2.439 185 K HA -0.051 4.327 4.320 0.097 0.000 0.197 185 K C 0.193 176.900 176.600 0.178 0.000 1.041 185 K CA 0.336 56.804 56.287 0.302 0.000 0.970 185 K CB -0.047 32.602 32.500 0.249 0.000 0.773 185 K HN 0.628 nan 8.250 nan 0.000 0.479 186 K N 0.928 121.145 120.400 -0.306 0.000 2.239 186 K HA -0.272 4.106 4.320 0.097 0.000 0.548 186 K C -0.071 176.270 176.600 -0.432 0.000 2.173 186 K CA 1.343 57.307 56.287 -0.538 0.000 1.637 186 K CB -0.133 31.693 32.500 -1.124 0.000 1.787 186 K HN 0.372 nan 8.250 nan 0.000 0.739 187 R N -0.841 119.501 120.500 -0.263 0.000 2.795 187 R HA 0.799 5.197 4.340 0.097 0.000 0.268 187 R C -0.579 175.809 176.300 0.146 0.000 1.041 187 R CA -0.736 55.383 56.100 0.031 0.000 0.927 187 R CB 2.010 32.320 30.300 0.016 0.000 1.235 187 R HN 0.910 nan 8.270 nan 0.000 0.463 188 G N 0.412 109.321 108.800 0.181 0.000 2.329 188 G HA2 0.339 4.357 3.960 0.097 0.000 0.308 188 G HA3 0.339 4.357 3.960 0.097 0.000 0.308 188 G C -2.215 172.785 174.900 0.167 0.000 1.587 188 G CA -0.359 44.843 45.100 0.170 0.000 0.978 188 G HN 0.712 nan 8.290 nan 0.000 0.685 189 D N -0.829 119.652 120.400 0.135 0.000 2.694 189 D HA 0.717 5.415 4.640 0.097 0.000 0.260 189 D C 0.313 176.690 176.300 0.128 0.000 1.250 189 D CA 0.621 54.702 54.000 0.135 0.000 0.763 189 D CB 1.798 42.649 40.800 0.086 0.000 1.311 189 D HN 1.058 nan 8.370 nan 0.000 0.420 190 A N 0.280 123.185 122.820 0.141 0.000 2.296 190 A HA 0.700 5.078 4.320 0.097 0.000 0.264 190 A C 0.043 177.667 177.584 0.067 0.000 1.097 190 A CA -0.154 51.950 52.037 0.111 0.000 0.811 190 A CB 0.634 19.702 19.000 0.114 0.000 1.072 190 A HN 0.657 nan 8.150 nan 0.000 0.495 191 c N -1.348 117.295 118.600 0.072 0.000 3.316 191 c HA 0.581 5.209 4.570 0.097 0.000 0.360 191 c C -0.839 173.303 174.090 0.087 0.000 1.560 191 c CA -0.545 55.826 56.329 0.070 0.000 1.229 191 c CB 0.873 43.424 42.510 0.067 0.000 1.823 191 c HN 0.974 nan 8.230 nan 0.000 0.440 192 E N 0.537 120.790 120.200 0.088 0.000 2.480 192 E HA 0.415 4.823 4.350 0.097 0.000 0.258 192 E C 0.881 177.547 176.600 0.110 0.000 0.984 192 E CA 1.935 58.397 56.400 0.104 0.000 0.930 192 E CB 0.108 29.861 29.700 0.088 0.000 0.936 192 E HN 1.225 nan 8.360 nan 0.000 0.466 193 G N 3.524 112.402 108.800 0.129 0.000 2.238 193 G HA2 -0.243 3.775 3.960 0.097 0.000 0.217 193 G HA3 -0.243 3.775 3.960 0.097 0.000 0.217 193 G C 0.763 175.756 174.900 0.155 0.000 0.996 193 G CA 0.094 45.275 45.100 0.134 0.000 0.632 193 G HN 0.547 nan 8.290 nan 0.000 0.503 194 D N 1.063 121.550 120.400 0.144 0.000 2.347 194 D HA 0.197 4.895 4.640 0.097 0.000 0.213 194 D C 1.423 177.815 176.300 0.153 0.000 0.985 194 D CA 0.708 54.795 54.000 0.144 0.000 0.879 194 D CB 0.147 41.021 40.800 0.123 0.000 0.919 194 D HN 0.346 nan 8.370 nan 0.000 0.526 195 S N -0.834 114.958 115.700 0.155 0.000 2.558 195 S HA 0.284 4.812 4.470 0.097 0.000 0.287 195 S C 1.556 176.217 174.600 0.102 0.000 1.321 195 S CA 0.858 59.147 58.200 0.148 0.000 1.048 195 S CB 0.976 64.284 63.200 0.180 0.000 0.844 195 S HN 0.472 nan 8.310 nan 0.000 0.512 196 G N 2.107 110.972 108.800 0.108 0.000 2.284 196 G HA2 -0.215 3.803 3.960 0.097 0.000 0.247 196 G HA3 -0.215 3.803 3.960 0.097 0.000 0.247 196 G C 0.467 175.476 174.900 0.181 0.000 1.012 196 G CA 0.060 45.234 45.100 0.124 0.000 0.618 196 G HN 1.176 nan 8.290 nan 0.000 0.521 197 G N 1.620 110.535 108.800 0.192 0.000 2.491 197 G HA2 0.499 4.517 3.960 0.097 0.000 0.238 197 G HA3 0.499 4.517 3.960 0.097 0.000 0.238 197 G C -1.706 173.344 174.900 0.250 0.000 1.277 197 G CA 0.098 45.322 45.100 0.206 0.000 0.851 197 G HN 0.402 nan 8.290 nan 0.000 0.573 198 P HA 0.194 nan 4.420 nan 0.000 0.279 198 P C -1.083 176.392 177.300 0.291 0.000 1.239 198 P CA -0.428 62.832 63.100 0.267 0.000 0.789 198 P CB 1.101 32.949 31.700 0.247 0.000 0.933 199 F N 5.086 125.135 119.950 0.166 0.000 2.313 199 F HA 0.317 4.902 4.527 0.096 0.000 0.369 199 F C -0.107 175.761 175.800 0.114 0.000 1.109 199 F CA -0.591 57.462 58.000 0.087 0.000 1.132 199 F CB 0.496 39.468 39.000 -0.046 0.000 1.291 199 F HN 0.135 nan 8.300 nan 0.000 0.496 200 V N 4.219 124.075 119.914 -0.096 0.000 2.850 200 V HA 0.671 4.849 4.120 0.097 0.000 0.315 200 V C -0.490 175.632 176.094 0.046 0.000 1.064 200 V CA -0.880 61.463 62.300 0.071 0.000 0.979 200 V CB 1.981 33.912 31.823 0.181 0.000 1.039 200 V HN 0.780 nan 8.190 nan 0.000 0.452 201 M N 2.586 122.288 119.600 0.171 0.000 2.386 201 M HA 0.492 5.030 4.480 0.097 0.000 0.293 201 M C -0.885 175.363 176.300 -0.088 0.000 1.120 201 M CA -0.520 54.809 55.300 0.048 0.000 0.909 201 M CB 2.705 35.313 32.600 0.014 0.000 1.661 201 M HN 0.814 nan 8.290 nan 0.000 0.452 202 K N 1.391 121.484 120.400 -0.512 0.000 2.248 202 K HA 0.365 4.743 4.320 0.097 0.000 0.281 202 K C 0.251 176.610 176.600 -0.402 0.000 1.054 202 K CA -0.105 55.658 56.287 -0.874 0.000 0.903 202 K CB 1.529 33.078 32.500 -1.586 0.000 1.077 202 K HN 0.746 nan 8.250 nan 0.000 0.474 203 S N 3.602 119.174 115.700 -0.214 0.000 2.121 203 S HA -0.135 4.393 4.470 0.097 0.000 0.153 203 S C 0.677 175.184 174.600 -0.155 0.000 1.392 203 S CA 1.210 59.342 58.200 -0.114 0.000 2.333 203 S CB -0.246 62.984 63.200 0.050 0.000 0.305 203 S HN 1.002 nan 8.310 nan 0.000 0.351 204 N N 1.984 120.678 118.700 -0.010 0.000 2.139 204 N HA -0.355 4.443 4.740 0.097 0.000 0.233 204 N C 0.045 175.546 175.510 -0.015 0.000 1.321 204 N CA 1.858 54.912 53.050 0.007 0.000 0.801 204 N CB -2.829 35.688 38.487 0.049 0.000 1.254 204 N HN 0.965 nan 8.380 nan 0.000 0.625 205 N N -3.283 115.383 118.700 -0.057 0.000 2.693 205 N HA -0.360 4.438 4.740 0.097 0.000 0.250 205 N C -0.753 174.673 175.510 -0.139 0.000 1.033 205 N CA 1.305 54.281 53.050 -0.123 0.000 0.747 205 N CB -1.246 37.181 38.487 -0.100 0.000 0.964 205 N HN 0.668 nan 8.380 nan 0.000 0.540 206 R N -1.163 119.271 120.500 -0.110 0.000 2.573 206 R HA 0.436 4.834 4.340 0.097 0.000 0.272 206 R C -0.547 175.582 176.300 -0.285 0.000 1.009 206 R CA -0.655 55.350 56.100 -0.157 0.000 1.059 206 R CB 0.604 30.765 30.300 -0.232 0.000 1.112 206 R HN 0.227 nan 8.270 nan 0.000 0.517 207 W N 1.467 122.598 121.300 -0.281 0.000 2.351 207 W HA 0.290 5.007 4.660 0.096 0.000 0.311 207 W C -0.604 175.576 176.519 -0.565 0.000 1.168 207 W CA 0.013 57.169 57.345 -0.316 0.000 1.200 207 W CB 0.559 29.802 29.460 -0.363 0.000 1.221 207 W HN 0.390 nan 8.180 nan 0.000 0.519 208 Y N 1.407 121.686 120.300 -0.035 0.000 2.393 208 Y HA 0.226 4.833 4.550 0.095 0.000 0.341 208 Y C 0.251 176.126 175.900 -0.041 0.000 0.988 208 Y CA -1.289 56.768 58.100 -0.071 0.000 1.078 208 Y CB 1.718 40.143 38.460 -0.058 0.000 1.203 208 Y HN 0.293 nan 8.280 nan 0.000 0.453 209 Q N 3.618 123.466 119.800 0.080 0.000 2.361 209 Q HA 0.187 4.585 4.340 0.097 0.000 0.250 209 Q C 0.046 176.175 176.000 0.215 0.000 1.023 209 Q CA -0.367 55.506 55.803 0.116 0.000 0.915 209 Q CB 0.644 29.415 28.738 0.055 0.000 1.238 209 Q HN 0.787 nan 8.270 nan 0.000 0.451 210 M N 1.927 121.694 119.600 0.279 0.000 2.486 210 M HA 0.260 4.798 4.480 0.097 0.000 0.264 210 M C 0.748 177.273 176.300 0.374 0.000 1.125 210 M CA 0.541 55.985 55.300 0.240 0.000 1.144 210 M CB 0.101 32.770 32.600 0.116 0.000 1.353 210 M HN 0.556 nan 8.290 nan 0.000 0.466 211 G N 0.247 109.351 108.800 0.506 0.000 2.694 211 G HA2 0.732 4.750 3.960 0.097 0.000 0.290 211 G HA3 0.732 4.750 3.960 0.097 0.000 0.290 211 G C -1.508 173.618 174.900 0.377 0.000 1.386 211 G CA -0.575 44.789 45.100 0.441 0.000 0.872 211 G HN 0.130 nan 8.290 nan 0.000 0.475 212 I N 0.598 121.350 120.570 0.302 0.000 2.466 212 I HA 0.249 4.476 4.170 0.097 0.000 0.289 212 I C 0.017 176.299 176.117 0.275 0.000 1.026 212 I CA -1.028 60.448 61.300 0.293 0.000 1.078 212 I CB 2.377 40.513 38.000 0.227 0.000 1.249 212 I HN 0.159 nan 8.210 nan 0.000 0.429 213 V N 5.150 125.244 119.914 0.299 0.000 2.506 213 V HA -0.064 4.114 4.120 0.097 0.000 0.296 213 V C 0.897 177.042 176.094 0.085 0.000 1.004 213 V CA 0.856 63.209 62.300 0.088 0.000 1.150 213 V CB 0.581 32.491 31.823 0.145 0.000 0.911 213 V HN 0.989 nan 8.190 nan 0.000 0.476 214 S N 5.430 121.115 115.700 -0.025 0.000 3.142 214 S HA 0.337 4.865 4.470 0.097 0.000 0.223 214 S C 0.057 174.813 174.600 0.260 0.000 0.939 214 S CA 0.015 58.344 58.200 0.215 0.000 0.826 214 S CB 0.525 63.869 63.200 0.240 0.000 0.823 214 S HN 0.873 nan 8.310 nan 0.000 0.612 215 W N 0.099 121.359 121.300 -0.067 0.000 2.988 215 W HA 0.669 5.386 4.660 0.095 0.000 0.355 215 W C -0.478 176.029 176.519 -0.019 0.000 1.233 215 W CA -0.539 56.761 57.345 -0.076 0.000 1.176 215 W CB 0.406 29.795 29.460 -0.119 0.000 1.477 215 W HN 0.599 nan 8.180 nan 0.000 0.582 216 G N 0.280 109.239 108.800 0.265 0.000 2.451 216 G HA2 0.434 4.452 3.960 0.097 0.000 0.292 216 G HA3 0.434 4.452 3.960 0.097 0.000 0.292 216 G C -2.097 172.960 174.900 0.262 0.000 1.427 216 G CA -0.861 44.317 45.100 0.130 0.000 0.792 216 G HN 0.520 nan 8.290 nan 0.000 0.498 220 c N 0.462 119.083 118.600 0.034 0.000 3.370 220 c HA 0.824 5.452 4.570 0.097 0.000 0.190 220 c C 0.105 174.210 174.090 0.024 0.000 1.647 220 c CA -0.594 55.754 56.329 0.032 0.000 1.277 220 c CB -1.263 41.272 42.510 0.042 0.000 2.037 220 c HN 0.664 nan 8.230 nan 0.000 0.537 221 R N 0.316 120.799 120.500 -0.029 0.000 3.681 221 R HA 0.154 4.552 4.340 0.097 0.000 0.252 221 R C -2.087 174.162 176.300 -0.084 0.000 1.000 221 R CA -0.647 55.430 56.100 -0.038 0.000 1.056 221 R CB 0.480 30.766 30.300 -0.024 0.000 1.243 221 R HN 0.199 nan 8.270 nan 0.000 0.549 222 D N 1.052 121.415 120.400 -0.061 0.000 2.493 222 D HA 0.218 4.916 4.640 0.097 0.000 0.240 222 D C 1.391 177.626 176.300 -0.109 0.000 1.142 222 D CA 2.168 56.123 54.000 -0.074 0.000 0.872 222 D CB 0.942 41.724 40.800 -0.029 0.000 1.173 222 D HN 0.777 nan 8.370 nan 0.000 0.467 223 G N 1.544 110.234 108.800 -0.184 0.000 2.184 223 G HA2 -0.257 3.761 3.960 0.097 0.000 0.264 223 G HA3 -0.257 3.761 3.960 0.097 0.000 0.264 223 G C 0.266 174.982 174.900 -0.306 0.000 0.975 223 G CA 0.242 45.240 45.100 -0.170 0.000 0.642 223 G HN 0.414 nan 8.290 nan 0.000 0.536 224 K N -0.512 119.605 120.400 -0.471 0.000 2.267 224 K HA 0.771 5.149 4.320 0.097 0.000 0.246 224 K C -0.928 175.281 176.600 -0.652 0.000 0.954 224 K CA -0.765 55.307 56.287 -0.357 0.000 0.824 224 K CB 1.663 34.103 32.500 -0.100 0.000 1.167 224 K HN 0.220 nan 8.250 nan 0.000 0.431 225 Y N -1.319 118.985 120.300 0.007 0.000 2.492 225 Y HA 0.410 5.018 4.550 0.096 0.000 0.346 225 Y C 0.801 176.572 175.900 -0.215 0.000 0.997 225 Y CA -1.206 56.824 58.100 -0.116 0.000 1.025 225 Y CB 2.063 40.382 38.460 -0.235 0.000 1.263 225 Y HN 0.695 nan 8.280 nan 0.000 0.454 226 G N 1.923 110.680 108.800 -0.073 0.000 2.406 226 G HA2 0.396 4.414 3.960 0.097 0.000 0.251 226 G HA3 0.396 4.414 3.960 0.097 0.000 0.251 226 G C -1.228 173.297 174.900 -0.626 0.000 1.271 226 G CA -0.109 44.824 45.100 -0.278 0.000 0.859 226 G HN 0.409 nan 8.290 nan 0.000 0.540 227 F N 0.671 120.051 119.950 -0.950 0.000 2.421 227 F HA 0.522 5.106 4.527 0.096 0.000 0.337 227 F C -0.241 174.914 175.800 -1.076 0.000 1.105 227 F CA -0.288 57.093 58.000 -1.032 0.000 1.049 227 F CB 1.901 39.919 39.000 -1.637 0.000 1.139 227 F HN 0.357 nan 8.300 nan 0.000 0.479 228 Y N 0.200 120.129 120.300 -0.619 0.000 2.462 228 Y HA 0.345 4.952 4.550 0.096 0.000 0.346 228 Y C 0.160 175.763 175.900 -0.495 0.000 0.976 228 Y CA -1.300 56.394 58.100 -0.677 0.000 1.044 228 Y CB 1.801 39.486 38.460 -1.292 0.000 1.230 228 Y HN 0.403 nan 8.280 nan 0.000 0.455 229 T N 1.498 116.040 114.554 -0.020 0.000 2.853 229 T HA -0.053 4.355 4.350 0.097 0.000 0.298 229 T C -0.314 174.507 174.700 0.202 0.000 0.978 229 T CA 0.054 62.225 62.100 0.119 0.000 1.152 229 T CB -0.380 68.588 68.868 0.166 0.000 0.914 229 T HN 0.554 nan 8.240 nan 0.000 0.539 230 H N 3.556 122.756 119.070 0.217 0.000 3.157 230 H HA 0.223 4.837 4.556 0.096 0.000 0.260 230 H C 1.187 176.678 175.328 0.273 0.000 1.232 230 H CA -0.556 55.708 56.048 0.359 0.000 1.488 230 H CB 0.021 29.974 29.762 0.320 0.000 1.548 230 H HN 0.416 nan 8.280 nan 0.000 0.487 231 V N 5.402 125.575 119.914 0.431 0.000 2.287 231 V HA -0.317 3.861 4.120 0.097 0.000 0.248 231 V C 2.015 178.338 176.094 0.381 0.000 1.053 231 V CA 2.017 64.534 62.300 0.361 0.000 1.027 231 V CB -0.728 31.282 31.823 0.311 0.000 0.646 231 V HN 0.702 nan 8.190 nan 0.000 0.447 232 F N 0.925 121.084 119.950 0.348 0.000 2.186 232 F HA -0.103 4.484 4.527 0.100 0.000 0.299 232 F C 2.557 178.471 175.800 0.189 0.000 1.090 232 F CA 1.464 59.616 58.000 0.253 0.000 1.307 232 F CB -0.302 38.830 39.000 0.219 0.000 1.019 232 F HN -0.081 nan 8.300 nan 0.000 0.489 233 R N 0.551 121.100 120.500 0.082 0.000 2.200 233 R HA -0.076 4.322 4.340 0.097 0.000 0.234 233 R C 1.474 177.697 176.300 -0.128 0.000 1.127 233 R CA 1.233 57.214 56.100 -0.199 0.000 0.989 233 R CB -0.672 29.462 30.300 -0.278 0.000 0.869 233 R HN 0.397 nan 8.270 nan 0.000 0.459 234 L N -0.240 120.988 121.223 0.008 0.000 3.014 234 L HA 0.208 4.606 4.340 0.097 0.000 0.263 234 L C 1.794 178.773 176.870 0.181 0.000 1.207 234 L CA -0.221 54.694 54.840 0.124 0.000 1.017 234 L CB 0.179 42.326 42.059 0.147 0.000 1.360 234 L HN -0.173 nan 8.230 nan 0.000 0.560 235 K N 1.393 121.791 120.400 -0.003 0.000 2.362 235 K HA -0.119 4.259 4.320 0.097 0.000 0.200 235 K C 1.954 178.537 176.600 -0.029 0.000 1.046 235 K CA 0.753 57.035 56.287 -0.008 0.000 0.952 235 K CB 0.244 32.692 32.500 -0.087 0.000 0.753 235 K HN 0.217 nan 8.250 nan 0.000 0.466 236 K N -0.195 120.185 120.400 -0.033 0.000 2.148 236 K HA -0.173 4.205 4.320 0.097 0.000 0.204 236 K C 1.834 178.463 176.600 0.048 0.000 1.050 236 K CA 1.034 57.313 56.287 -0.014 0.000 0.942 236 K CB -0.188 32.302 32.500 -0.017 0.000 0.724 236 K HN 0.204 nan 8.250 nan 0.000 0.446 237 W N 1.549 122.823 121.300 -0.044 0.000 2.443 237 W HA -0.034 4.671 4.660 0.075 0.000 0.296 237 W C 1.581 178.037 176.519 -0.105 0.000 1.202 237 W CA 0.944 58.247 57.345 -0.071 0.000 1.312 237 W CB -0.254 29.194 29.460 -0.020 0.000 1.120 237 W HN -0.086 nan 8.180 nan 0.000 0.536 238 I N 0.856 121.326 120.570 -0.166 0.000 2.208 238 I HA -0.382 3.846 4.170 0.097 0.000 0.245 238 I C 2.680 178.497 176.117 -0.499 0.000 1.097 238 I CA 1.985 63.010 61.300 -0.458 0.000 1.363 238 I CB -0.927 37.002 38.000 -0.117 0.000 1.051 238 I HN 0.174 nan 8.210 nan 0.000 0.413 239 Q N 1.503 121.121 119.800 -0.304 0.000 2.050 239 Q HA -0.238 4.160 4.340 0.097 0.000 0.202 239 Q C 2.208 177.999 176.000 -0.348 0.000 0.980 239 Q CA 1.653 57.291 55.803 -0.274 0.000 0.840 239 Q CB 0.069 28.714 28.738 -0.155 0.000 0.898 239 Q HN 0.440 nan 8.270 nan 0.000 0.424 240 K N -0.499 119.690 120.400 -0.352 0.000 2.097 240 K HA -0.117 4.261 4.320 0.097 0.000 0.206 240 K C 2.046 178.343 176.600 -0.504 0.000 1.049 240 K CA 1.378 57.455 56.287 -0.351 0.000 0.933 240 K CB 0.063 32.408 32.500 -0.258 0.000 0.717 240 K HN 0.103 nan 8.250 nan 0.000 0.442 241 V N 1.447 120.912 119.914 -0.747 0.000 2.323 241 V HA -0.205 3.973 4.120 0.097 0.000 0.244 241 V C 2.134 177.663 176.094 -0.943 0.000 1.041 241 V CA 1.539 63.266 62.300 -0.955 0.000 1.025 241 V CB -0.273 30.751 31.823 -1.331 0.000 0.656 241 V HN 0.247 nan 8.190 nan 0.000 0.451 242 I N 0.138 120.115 120.570 -0.988 0.000 2.286 242 I HA -0.149 4.079 4.170 0.097 0.000 0.245 242 I C 1.730 177.584 176.117 -0.438 0.000 1.104 242 I CA 1.294 61.990 61.300 -1.006 0.000 1.397 242 I CB -0.348 37.045 38.000 -1.013 0.000 1.072 242 I HN 0.278 nan 8.210 nan 0.000 0.417 243 D N 0.343 120.524 120.400 -0.365 0.000 2.363 243 D HA -0.125 4.573 4.640 0.097 0.000 0.226 243 D C 1.877 178.049 176.300 -0.213 0.000 1.020 243 D CA 0.394 54.266 54.000 -0.213 0.000 0.892 243 D CB -0.051 40.640 40.800 -0.181 0.000 0.900 243 D HN 0.386 nan 8.370 nan 0.000 0.531 244 Q N -0.662 118.926 119.800 -0.352 0.000 2.083 244 Q HA -0.077 4.321 4.340 0.097 0.000 0.198 244 Q C -0.065 175.684 176.000 -0.419 0.000 0.969 244 Q CA 0.793 56.298 55.803 -0.497 0.000 0.838 244 Q CB 0.238 28.465 28.738 -0.852 0.000 0.900 244 Q HN 0.120 nan 8.270 nan 0.000 0.436 245 F N -0.502 119.481 119.950 0.055 0.000 2.440 245 F HA 0.482 5.055 4.527 0.077 0.000 0.328 245 F C 0.928 176.770 175.800 0.070 0.000 1.070 245 F CA -0.714 57.336 58.000 0.084 0.000 1.011 245 F CB 0.672 39.755 39.000 0.139 0.000 1.226 245 F HN -0.077 nan 8.300 nan 0.000 0.491 246 G N 0.670 109.633 108.800 0.272 0.000 2.527 246 G HA2 0.187 4.205 3.960 0.097 0.000 0.248 246 G HA3 0.187 4.205 3.960 0.097 0.000 0.248 246 G C -0.139 174.852 174.900 0.152 0.000 1.231 246 G CA -0.412 44.784 45.100 0.160 0.000 0.838 246 G HN 0.559 nan 8.290 nan 0.000 0.570 247 E N 0.000 120.266 120.200 0.110 0.000 2.725 247 E HA 0.000 4.408 4.350 0.097 0.000 0.291 247 E CA 0.000 56.455 56.400 0.092 0.000 0.976 247 E CB 0.000 29.743 29.700 0.072 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440