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 3ha7_1_A DATA FIRST_RESID 27 DATA SEQUENCE VSDDFFALFQ DPTRTYSCAY FEPPELTLEE AQYAKVDLNL DKLDLKPGMT DATA SEQUENCE LLDIGCGWGT TMRRAVERFD VNVIGLTLSK NQHARCEQVL ASIDTNRSRQ DATA SEQUENCE VLLQGWEDFA EPVDRIVSIE AFEHFGHENY DDFFKRCFNI MPADGRMTVQ DATA SEQUENCE SSVSYHPYEX XARGKKLSFE TARFIKFIVT EIFPGGRLPS TEMMVEHGEK DATA SEQUENCE AGFTVPEPLS LRPHYIKTLR IWGDTLQSNK DKAIEVXXEE VYNRYMKYLR DATA SEQUENCE GCEHYFTDEM LDCSLVTYLK PGAA 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 27 V HA 0.000 nan 4.120 nan 0.000 0.244 27 V C 0.000 176.121 176.094 0.044 0.000 1.182 27 V CA 0.000 62.253 62.300 -0.078 0.000 1.235 27 V CB 0.000 31.899 31.823 0.126 0.000 1.184 28 S N 1.696 117.379 115.700 -0.029 0.000 2.616 28 S HA 0.699 5.171 4.470 0.003 0.000 0.277 28 S C 1.127 175.825 174.600 0.164 0.000 1.234 28 S CA 0.618 58.860 58.200 0.070 0.000 1.028 28 S CB 0.900 64.116 63.200 0.028 0.000 0.988 28 S HN 2.064 nan 8.310 nan 0.000 0.522 29 D N 0.314 120.828 120.400 0.191 0.000 2.149 29 D HA 0.005 4.647 4.640 0.003 0.000 0.198 29 D C 1.667 178.000 176.300 0.056 0.000 0.990 29 D CA 2.264 56.376 54.000 0.186 0.000 0.839 29 D CB -1.554 39.308 40.800 0.102 0.000 0.948 29 D HN 0.865 nan 8.370 nan 0.000 0.460 30 D N -1.239 119.174 120.400 0.021 0.000 2.218 30 D HA 0.051 4.693 4.640 0.003 0.000 0.204 30 D C 1.747 178.014 176.300 -0.056 0.000 0.976 30 D CA 1.130 55.113 54.000 -0.028 0.000 0.853 30 D CB -0.678 40.116 40.800 -0.010 0.000 0.939 30 D HN 0.558 nan 8.370 nan 0.000 0.481 31 F N -0.098 119.722 119.950 -0.217 0.000 2.074 31 F HA 0.071 4.600 4.527 0.004 0.000 0.293 31 F C 2.016 177.547 175.800 -0.448 0.000 1.116 31 F CA 1.291 59.082 58.000 -0.348 0.000 1.212 31 F CB -0.292 38.388 39.000 -0.533 0.000 0.998 31 F HN 0.163 nan 8.300 nan 0.000 0.471 32 F N 0.578 120.345 119.950 -0.304 0.000 2.202 32 F HA -0.165 4.363 4.527 0.003 0.000 0.301 32 F C 2.554 177.848 175.800 -0.842 0.000 1.082 32 F CA 0.886 58.386 58.000 -0.834 0.000 1.313 32 F CB -1.179 37.403 39.000 -0.697 0.000 1.024 32 F HN 0.090 nan 8.300 nan 0.000 0.495 33 A N 0.524 123.146 122.820 -0.331 0.000 2.032 33 A HA -0.152 4.170 4.320 0.003 0.000 0.221 33 A C 2.235 179.652 177.584 -0.279 0.000 1.165 33 A CA 1.941 53.804 52.037 -0.290 0.000 0.645 33 A CB -1.450 17.429 19.000 -0.202 0.000 0.807 33 A HN 0.356 nan 8.150 nan 0.000 0.453 34 L N -1.806 119.225 121.223 -0.319 0.000 2.591 34 L HA 0.454 4.796 4.340 0.003 0.000 0.228 34 L C 1.854 178.672 176.870 -0.087 0.000 1.133 34 L CA 1.480 56.198 54.840 -0.202 0.000 0.880 34 L CB -1.612 40.319 42.059 -0.213 0.000 1.033 34 L HN 0.863 nan 8.230 nan 0.000 0.450 35 F N -2.354 117.461 119.950 -0.224 0.000 2.856 35 F HA 0.453 4.982 4.527 0.003 0.000 0.338 35 F C 0.665 176.408 175.800 -0.096 0.000 1.005 35 F CA -0.690 57.227 58.000 -0.139 0.000 1.155 35 F CB -0.008 38.894 39.000 -0.164 0.000 1.010 35 F HN 0.229 nan 8.300 nan 0.000 0.587 36 Q N 2.960 122.500 119.800 -0.434 0.000 2.212 36 Q HA 0.195 4.537 4.340 0.003 0.000 0.238 36 Q C -0.137 175.871 176.000 0.014 0.000 0.955 36 Q CA -0.732 54.939 55.803 -0.221 0.000 0.906 36 Q CB 1.096 29.560 28.738 -0.457 0.000 1.215 36 Q HN 0.393 nan 8.270 nan 0.000 0.478 37 D N 0.612 121.107 120.400 0.158 0.000 2.352 37 D HA -0.033 4.609 4.640 0.003 0.000 0.238 37 D C -1.785 174.517 176.300 0.002 0.000 1.286 37 D CA -1.124 52.940 54.000 0.105 0.000 0.923 37 D CB 0.333 41.215 40.800 0.135 0.000 1.146 37 D HN 0.184 nan 8.370 nan 0.000 0.471 38 P HA -0.118 nan 4.420 nan 0.000 0.221 38 P C 1.416 178.674 177.300 -0.069 0.000 1.145 38 P CA 1.952 65.031 63.100 -0.035 0.000 0.795 38 P CB -0.156 31.549 31.700 0.007 0.000 0.775 39 T N -4.598 109.923 114.554 -0.055 0.000 3.055 39 T HA 0.073 4.424 4.350 0.003 0.000 0.265 39 T C 1.405 176.038 174.700 -0.112 0.000 1.111 39 T CA 0.968 63.016 62.100 -0.087 0.000 1.118 39 T CB -1.027 67.745 68.868 -0.160 0.000 0.909 39 T HN 0.189 nan 8.240 nan 0.000 0.501 40 R N -0.287 120.137 120.500 -0.127 0.000 3.878 40 R HA -0.152 4.190 4.340 0.003 0.000 0.330 40 R C 0.388 176.737 176.300 0.082 0.000 1.186 40 R CA 1.302 57.295 56.100 -0.178 0.000 0.885 40 R CB -3.255 26.704 30.300 -0.568 0.000 1.377 40 R HN 0.671 nan 8.270 nan 0.000 0.523 41 T N 0.111 114.743 114.554 0.130 0.000 2.784 41 T HA 0.309 4.661 4.350 0.003 0.000 0.291 41 T C 0.175 175.112 174.700 0.395 0.000 0.942 41 T CA 0.394 62.635 62.100 0.235 0.000 1.161 41 T CB 0.288 69.240 68.868 0.140 0.000 0.885 41 T HN 0.450 nan 8.240 nan 0.000 0.534 42 Y N 4.256 124.684 120.300 0.214 0.000 2.845 42 Y HA 0.364 4.916 4.550 0.003 0.000 0.385 42 Y C 0.515 176.670 175.900 0.427 0.000 1.133 42 Y CA -0.739 57.502 58.100 0.235 0.000 1.660 42 Y CB -0.272 38.230 38.460 0.070 0.000 1.683 42 Y HN 0.833 nan 8.280 nan 0.000 0.503 43 S N -0.431 115.651 115.700 0.636 0.000 2.636 43 S HA 0.166 4.638 4.470 0.003 0.000 0.268 43 S C -1.050 173.593 174.600 0.071 0.000 1.159 43 S CA -1.060 57.353 58.200 0.355 0.000 0.815 43 S CB 0.742 64.025 63.200 0.139 0.000 1.130 43 S HN 0.312 nan 8.310 nan 0.000 0.471 44 C N 2.463 121.481 119.300 -0.471 0.000 2.592 44 C HA 0.572 5.033 4.460 0.003 0.000 0.408 44 C C 1.215 175.953 174.990 -0.419 0.000 1.436 44 C CA 0.595 59.027 59.018 -0.977 0.000 1.595 44 C CB -1.824 25.174 27.740 -1.236 0.000 2.487 44 C HN 1.068 nan 8.230 nan 0.000 0.610 45 A N 5.410 128.024 122.820 -0.344 0.000 2.272 45 A HA 0.533 4.855 4.320 0.003 0.000 0.275 45 A C -0.919 176.523 177.584 -0.236 0.000 1.096 45 A CA -0.256 51.606 52.037 -0.291 0.000 0.822 45 A CB 0.244 18.995 19.000 -0.416 0.000 1.088 45 A HN 1.018 nan 8.150 nan 0.000 0.495 46 Y N 0.615 120.613 120.300 -0.502 0.000 2.526 46 Y HA 0.500 5.052 4.550 0.003 0.000 0.328 46 Y C -1.168 174.476 175.900 -0.427 0.000 0.995 46 Y CA -1.660 56.130 58.100 -0.516 0.000 1.304 46 Y CB 0.469 38.679 38.460 -0.417 0.000 1.096 46 Y HN 0.466 nan 8.280 nan 0.000 0.499 47 F N 3.995 123.856 119.950 -0.148 0.000 2.659 47 F HA 0.254 4.782 4.527 0.003 0.000 0.360 47 F C 0.324 175.993 175.800 -0.217 0.000 1.218 47 F CA 0.121 58.079 58.000 -0.070 0.000 1.317 47 F CB 0.070 39.111 39.000 0.068 0.000 1.697 47 F HN 0.251 nan 8.300 nan 0.000 0.637 48 E N 2.910 122.854 120.200 -0.427 0.000 2.186 48 E HA 0.282 4.634 4.350 0.003 0.000 0.255 48 E C -2.317 174.184 176.600 -0.164 0.000 0.881 48 E CA -2.137 54.051 56.400 -0.355 0.000 0.752 48 E CB 1.552 30.848 29.700 -0.674 0.000 1.176 48 E HN 0.120 nan 8.360 nan 0.000 0.421 49 P HA 0.203 nan 4.420 nan 0.000 0.272 49 P C -2.137 175.185 177.300 0.036 0.000 1.240 49 P CA -1.331 61.757 63.100 -0.020 0.000 0.791 49 P CB 0.556 32.256 31.700 0.000 0.000 0.978 50 P HA -0.121 nan 4.420 nan 0.000 0.223 50 P C 0.424 177.784 177.300 0.100 0.000 1.144 50 P CA 1.411 64.558 63.100 0.079 0.000 0.783 50 P CB -0.090 31.615 31.700 0.009 0.000 0.771 51 E N -1.011 119.238 120.200 0.081 0.000 2.444 51 E HA 0.133 4.484 4.350 0.003 0.000 0.191 51 E C 0.290 176.962 176.600 0.120 0.000 1.041 51 E CA -0.117 56.328 56.400 0.075 0.000 0.883 51 E CB -0.589 29.134 29.700 0.039 0.000 1.024 51 E HN 0.239 nan 8.360 nan 0.000 0.470 52 L N 1.542 122.877 121.223 0.187 0.000 2.426 52 L HA 0.264 4.606 4.340 0.003 0.000 0.271 52 L C 1.183 178.207 176.870 0.258 0.000 1.169 52 L CA -0.179 54.761 54.840 0.166 0.000 0.836 52 L CB 0.067 42.172 42.059 0.077 0.000 1.112 52 L HN 0.238 nan 8.230 nan 0.000 0.465 53 T N 1.020 115.676 114.554 0.170 0.000 2.854 53 T HA -0.015 4.336 4.350 0.003 0.000 0.336 53 T C 1.003 175.830 174.700 0.212 0.000 1.095 53 T CA 0.131 62.344 62.100 0.189 0.000 1.118 53 T CB 0.219 69.162 68.868 0.126 0.000 1.025 53 T HN 0.593 nan 8.240 nan 0.000 0.549 54 L N 0.978 122.360 121.223 0.266 0.000 2.013 54 L HA -0.100 4.242 4.340 0.003 0.000 0.212 54 L C 2.522 179.417 176.870 0.041 0.000 1.073 54 L CA 2.846 57.807 54.840 0.201 0.000 0.753 54 L CB -0.623 41.602 42.059 0.277 0.000 0.890 54 L HN 0.951 nan 8.230 nan 0.000 0.432 55 E N -0.621 119.636 120.200 0.095 0.000 2.051 55 E HA -0.274 4.078 4.350 0.003 0.000 0.192 55 E C 2.057 178.733 176.600 0.127 0.000 0.991 55 E CA 1.588 58.041 56.400 0.089 0.000 0.799 55 E CB -0.168 29.611 29.700 0.132 0.000 0.748 55 E HN 0.685 nan 8.360 nan 0.000 0.449 56 E N -0.054 120.224 120.200 0.131 0.000 2.077 56 E HA -0.195 4.157 4.350 0.003 0.000 0.193 56 E C 1.972 178.590 176.600 0.029 0.000 0.989 56 E CA 1.009 57.492 56.400 0.138 0.000 0.800 56 E CB -0.139 29.603 29.700 0.071 0.000 0.746 56 E HN 0.371 nan 8.360 nan 0.000 0.452 57 A N 0.868 123.585 122.820 -0.171 0.000 2.019 57 A HA -0.200 4.122 4.320 0.003 0.000 0.219 57 A C 2.019 179.436 177.584 -0.280 0.000 1.164 57 A CA 1.071 52.844 52.037 -0.441 0.000 0.644 57 A CB -0.174 18.050 19.000 -1.294 0.000 0.805 57 A HN 0.130 nan 8.150 nan 0.000 0.449 58 Q N -1.342 118.346 119.800 -0.185 0.000 2.096 58 Q HA -0.116 4.226 4.340 0.003 0.000 0.197 58 Q C 1.847 177.751 176.000 -0.160 0.000 0.964 58 Q CA 1.357 57.057 55.803 -0.172 0.000 0.838 58 Q CB -0.454 28.187 28.738 -0.162 0.000 0.906 58 Q HN 0.859 nan 8.270 nan 0.000 0.444 59 Y N 1.139 121.423 120.300 -0.026 0.000 2.128 59 Y HA -0.243 4.309 4.550 0.003 0.000 0.284 59 Y C 2.557 178.454 175.900 -0.004 0.000 1.154 59 Y CA 1.185 59.281 58.100 -0.007 0.000 1.149 59 Y CB -0.452 38.005 38.460 -0.005 0.000 0.976 59 Y HN 0.146 nan 8.280 nan 0.000 0.505 60 A N 0.278 123.183 122.820 0.142 0.000 1.940 60 A HA -0.244 4.078 4.320 0.003 0.000 0.219 60 A C 2.288 179.942 177.584 0.117 0.000 1.176 60 A CA 1.886 53.995 52.037 0.120 0.000 0.631 60 A CB -0.575 18.468 19.000 0.072 0.000 0.814 60 A HN 0.303 nan 8.150 nan 0.000 0.446 61 K N 0.194 120.613 120.400 0.033 0.000 2.057 61 K HA -0.081 4.240 4.320 0.003 0.000 0.206 61 K C 1.893 178.451 176.600 -0.071 0.000 1.050 61 K CA 1.731 57.976 56.287 -0.070 0.000 0.935 61 K CB -0.587 31.845 32.500 -0.112 0.000 0.715 61 K HN 0.273 nan 8.250 nan 0.000 0.439 62 V N 2.514 122.419 119.914 -0.014 0.000 2.255 62 V HA -0.268 3.854 4.120 0.003 0.000 0.247 62 V C 2.014 178.140 176.094 0.054 0.000 1.051 62 V CA 2.331 64.644 62.300 0.023 0.000 1.018 62 V CB -0.537 31.324 31.823 0.064 0.000 0.641 62 V HN 0.343 nan 8.190 nan 0.000 0.445 63 D N -0.149 120.305 120.400 0.090 0.000 2.144 63 D HA -0.163 4.479 4.640 0.003 0.000 0.199 63 D C 2.016 178.349 176.300 0.055 0.000 0.984 63 D CA 1.280 55.348 54.000 0.113 0.000 0.834 63 D CB -0.391 40.477 40.800 0.114 0.000 0.955 63 D HN 0.378 nan 8.370 nan 0.000 0.465 64 L N 1.396 122.604 121.223 -0.024 0.000 2.013 64 L HA -0.197 4.145 4.340 0.003 0.000 0.212 64 L C 1.623 178.415 176.870 -0.130 0.000 1.073 64 L CA 1.754 56.507 54.840 -0.145 0.000 0.753 64 L CB -0.585 41.205 42.059 -0.447 0.000 0.890 64 L HN -0.033 nan 8.230 nan 0.000 0.432 65 N N -0.415 118.219 118.700 -0.111 0.000 2.080 65 N HA -0.158 4.584 4.740 0.003 0.000 0.189 65 N C 1.907 177.376 175.510 -0.067 0.000 1.036 65 N CA 1.985 54.980 53.050 -0.091 0.000 0.846 65 N CB -0.279 38.162 38.487 -0.076 0.000 1.015 65 N HN 0.399 nan 8.380 nan 0.000 0.423 66 L N 1.204 122.409 121.223 -0.030 0.000 2.083 66 L HA -0.153 4.189 4.340 0.003 0.000 0.209 66 L C 1.637 178.442 176.870 -0.109 0.000 1.083 66 L CA 0.969 55.758 54.840 -0.085 0.000 0.752 66 L CB -0.466 41.615 42.059 0.036 0.000 0.899 66 L HN 0.016 nan 8.230 nan 0.000 0.433 67 D N 0.436 120.861 120.400 0.042 0.000 2.221 67 D HA -0.159 4.483 4.640 0.003 0.000 0.204 67 D C 2.013 178.308 176.300 -0.009 0.000 0.982 67 D CA 1.100 55.146 54.000 0.076 0.000 0.857 67 D CB -0.066 40.795 40.800 0.102 0.000 0.934 67 D HN 0.261 nan 8.370 nan 0.000 0.475 68 K N -0.240 120.131 120.400 -0.048 0.000 2.504 68 K HA 0.087 4.409 4.320 0.003 0.000 0.195 68 K C 1.474 178.029 176.600 -0.075 0.000 1.036 68 K CA 0.226 56.477 56.287 -0.060 0.000 0.984 68 K CB 0.240 32.696 32.500 -0.073 0.000 0.788 68 K HN 0.161 nan 8.250 nan 0.000 0.488 69 L N 0.178 121.329 121.223 -0.121 0.000 2.640 69 L HA 0.057 4.399 4.340 0.003 0.000 0.230 69 L C -0.159 176.633 176.870 -0.131 0.000 1.123 69 L CA -0.206 54.554 54.840 -0.133 0.000 0.900 69 L CB -0.028 41.930 42.059 -0.169 0.000 1.146 69 L HN 0.202 nan 8.230 nan 0.000 0.484 70 D N 1.457 121.788 120.400 -0.116 0.000 2.803 70 D HA -0.230 4.412 4.640 0.003 0.000 0.233 70 D C -0.521 175.712 176.300 -0.112 0.000 1.182 70 D CA 0.562 54.516 54.000 -0.076 0.000 0.726 70 D CB -0.903 39.873 40.800 -0.039 0.000 0.987 70 D HN 0.147 nan 8.370 nan 0.000 0.412 71 L N 1.325 122.416 121.223 -0.220 0.000 2.276 71 L HA 0.419 4.761 4.340 0.003 0.000 0.286 71 L C 1.000 177.845 176.870 -0.042 0.000 1.061 71 L CA -0.335 54.360 54.840 -0.242 0.000 0.807 71 L CB 1.167 42.847 42.059 -0.631 0.000 1.177 71 L HN 0.032 nan 8.230 nan 0.000 0.429 72 K N 4.031 124.434 120.400 0.005 0.000 2.328 72 K HA 0.532 4.854 4.320 0.003 0.000 0.246 72 K C -2.544 174.097 176.600 0.068 0.000 0.955 72 K CA -1.936 54.388 56.287 0.060 0.000 0.817 72 K CB 1.766 34.288 32.500 0.035 0.000 1.208 72 K HN 0.199 nan 8.250 nan 0.000 0.432 73 P HA 0.028 nan 4.420 nan 0.000 0.268 73 P C 0.510 177.839 177.300 0.048 0.000 1.205 73 P CA 0.584 63.728 63.100 0.073 0.000 0.771 73 P CB 0.663 32.400 31.700 0.062 0.000 0.858 74 G N 1.424 110.251 108.800 0.046 0.000 2.234 74 G HA2 -0.266 3.696 3.960 0.003 0.000 0.235 74 G HA3 -0.266 3.696 3.960 0.003 0.000 0.235 74 G C 0.304 175.221 174.900 0.029 0.000 0.997 74 G CA -0.165 44.956 45.100 0.034 0.000 0.623 74 G HN 0.452 nan 8.290 nan 0.000 0.514 75 M N 1.322 120.939 119.600 0.027 0.000 2.207 75 M HA 0.382 4.864 4.480 0.003 0.000 0.311 75 M C 0.437 176.750 176.300 0.022 0.000 1.127 75 M CA 0.870 56.179 55.300 0.016 0.000 1.181 75 M CB 0.428 33.028 32.600 -0.000 0.000 1.409 75 M HN 0.116 nan 8.290 nan 0.000 0.461 76 T N 2.770 117.336 114.554 0.021 0.000 2.758 76 T HA 0.497 4.849 4.350 0.003 0.000 0.285 76 T C -0.872 173.838 174.700 0.017 0.000 0.981 76 T CA -0.634 61.484 62.100 0.030 0.000 0.965 76 T CB 0.732 69.630 68.868 0.049 0.000 0.927 76 T HN 0.365 nan 8.240 nan 0.000 0.448 77 L N 4.894 126.121 121.223 0.007 0.000 2.275 77 L HA 0.654 4.996 4.340 0.003 0.000 0.288 77 L C -0.916 175.946 176.870 -0.013 0.000 1.046 77 L CA -0.833 54.000 54.840 -0.012 0.000 0.805 77 L CB 0.917 42.959 42.059 -0.028 0.000 1.193 77 L HN 0.527 nan 8.230 nan 0.000 0.426 78 L N 5.159 126.367 121.223 -0.024 0.000 2.264 78 L HA 0.453 4.795 4.340 0.003 0.000 0.289 78 L C -0.832 176.002 176.870 -0.059 0.000 1.044 78 L CA 0.115 54.913 54.840 -0.070 0.000 0.807 78 L CB 0.907 42.915 42.059 -0.085 0.000 1.192 78 L HN 0.662 nan 8.230 nan 0.000 0.425 79 D N 5.969 126.332 120.400 -0.063 0.000 2.373 79 D HA 0.266 4.908 4.640 0.003 0.000 0.227 79 D C -0.538 175.749 176.300 -0.022 0.000 1.091 79 D CA -0.175 53.808 54.000 -0.027 0.000 0.840 79 D CB 0.620 41.412 40.800 -0.014 0.000 1.060 79 D HN 0.476 nan 8.370 nan 0.000 0.502 80 I N 2.984 123.573 120.570 0.032 0.000 2.312 80 I HA 0.343 4.515 4.170 0.003 0.000 0.291 80 I C 1.071 177.271 176.117 0.138 0.000 1.031 80 I CA -0.544 60.818 61.300 0.104 0.000 1.293 80 I CB 1.218 39.348 38.000 0.217 0.000 1.403 80 I HN 0.658 nan 8.210 nan 0.000 0.484 81 G N 4.852 113.719 108.800 0.112 0.000 2.587 81 G HA2 -0.227 3.735 3.960 0.003 0.000 0.274 81 G HA3 -0.227 3.735 3.960 0.003 0.000 0.274 81 G C 0.383 175.289 174.900 0.011 0.000 1.046 81 G CA -0.036 45.105 45.100 0.068 0.000 1.308 81 G HN 0.994 nan 8.290 nan 0.000 0.529 82 C N 1.365 120.653 119.300 -0.021 0.000 2.791 82 C HA 0.673 5.135 4.460 0.003 0.000 0.270 82 C C 2.315 177.272 174.990 -0.055 0.000 1.257 82 C CA 0.325 59.328 59.018 -0.025 0.000 1.699 82 C CB -1.073 26.654 27.740 -0.021 0.000 1.904 82 C HN 2.567 nan 8.230 nan 0.000 0.603 83 G N 1.073 109.793 108.800 -0.132 0.000 2.583 83 G HA2 -0.359 3.603 3.960 0.003 0.000 0.292 83 G HA3 -0.359 3.603 3.960 0.003 0.000 0.292 83 G C 0.025 174.711 174.900 -0.356 0.000 1.203 83 G CA 0.581 45.523 45.100 -0.265 0.000 0.987 83 G HN 0.680 nan 8.290 nan 0.000 0.554 84 W N 1.918 123.220 121.300 0.003 0.000 3.400 84 W HA 0.465 5.127 4.660 0.004 0.000 0.347 84 W C 1.792 178.309 176.519 -0.003 0.000 1.218 84 W CA 0.520 57.861 57.345 -0.006 0.000 1.837 84 W CB 0.147 29.595 29.460 -0.020 0.000 1.067 84 W HN 1.843 nan 8.180 nan 0.000 0.701 85 G N -0.465 108.419 108.800 0.140 0.000 2.157 85 G HA2 -0.360 3.602 3.960 0.003 0.000 0.239 85 G HA3 -0.360 3.602 3.960 0.003 0.000 0.239 85 G C 0.935 175.893 174.900 0.098 0.000 0.982 85 G CA 0.727 45.883 45.100 0.094 0.000 0.650 85 G HN 0.191 nan 8.290 nan 0.000 0.527 86 T N 0.988 115.607 114.554 0.109 0.000 2.674 86 T HA -0.115 4.237 4.350 0.003 0.000 0.265 86 T C 2.558 177.307 174.700 0.082 0.000 1.039 86 T CA 2.351 64.502 62.100 0.085 0.000 1.150 86 T CB -0.610 68.272 68.868 0.024 0.000 0.864 86 T HN 0.467 nan 8.240 nan 0.000 0.427 87 T N 2.577 117.168 114.554 0.061 0.000 2.665 87 T HA -0.128 4.224 4.350 0.003 0.000 0.268 87 T C 2.073 176.820 174.700 0.079 0.000 1.035 87 T CA 1.448 63.587 62.100 0.065 0.000 1.151 87 T CB -0.451 68.440 68.868 0.038 0.000 0.862 87 T HN 0.317 nan 8.240 nan 0.000 0.438 88 M N 0.237 119.875 119.600 0.064 0.000 2.132 88 M HA -0.060 4.422 4.480 0.003 0.000 0.263 88 M C 2.608 178.956 176.300 0.079 0.000 1.065 88 M CA 1.435 56.771 55.300 0.061 0.000 1.122 88 M CB -0.379 32.245 32.600 0.040 0.000 1.365 88 M HN 0.119 nan 8.290 nan 0.000 0.411 89 R N 0.767 121.318 120.500 0.085 0.000 2.083 89 R HA -0.217 4.125 4.340 0.003 0.000 0.237 89 R C 2.267 178.630 176.300 0.105 0.000 1.137 89 R CA 2.130 58.284 56.100 0.089 0.000 0.951 89 R CB -0.247 30.112 30.300 0.097 0.000 0.851 89 R HN 0.243 nan 8.270 nan 0.000 0.434 90 R N 0.117 120.697 120.500 0.135 0.000 2.120 90 R HA -0.065 4.277 4.340 0.003 0.000 0.234 90 R C 2.015 178.416 176.300 0.168 0.000 1.123 90 R CA 1.561 57.750 56.100 0.148 0.000 0.975 90 R CB -0.323 30.096 30.300 0.199 0.000 0.866 90 R HN 0.317 nan 8.270 nan 0.000 0.446 91 A N 0.289 123.226 122.820 0.194 0.000 1.873 91 A HA -0.061 4.261 4.320 0.003 0.000 0.215 91 A C 2.264 179.993 177.584 0.242 0.000 1.186 91 A CA 1.556 53.764 52.037 0.286 0.000 0.616 91 A CB -0.637 18.463 19.000 0.166 0.000 0.823 91 A HN 0.196 nan 8.150 nan 0.000 0.442 92 V N 0.340 120.337 119.914 0.139 0.000 2.255 92 V HA -0.322 3.800 4.120 0.003 0.000 0.247 92 V C 2.433 178.574 176.094 0.078 0.000 1.051 92 V CA 2.482 64.842 62.300 0.101 0.000 1.018 92 V CB -1.052 30.811 31.823 0.068 0.000 0.641 92 V HN 0.655 nan 8.190 nan 0.000 0.445 93 E N -0.277 119.956 120.200 0.055 0.000 2.051 93 E HA -0.193 4.159 4.350 0.003 0.000 0.192 93 E C 2.491 179.061 176.600 -0.050 0.000 0.991 93 E CA 1.137 57.541 56.400 0.006 0.000 0.799 93 E CB -0.197 29.503 29.700 0.000 0.000 0.748 93 E HN 0.469 nan 8.360 nan 0.000 0.449 94 R N -0.662 119.784 120.500 -0.090 0.000 2.119 94 R HA -0.005 4.337 4.340 0.003 0.000 0.222 94 R C 1.104 177.070 176.300 -0.557 0.000 1.088 94 R CA 0.890 56.767 56.100 -0.372 0.000 0.984 94 R CB 0.186 30.156 30.300 -0.550 0.000 0.884 94 R HN 0.174 nan 8.270 nan 0.000 0.447 95 F N -1.048 118.909 119.950 0.011 0.000 2.767 95 F HA 0.163 4.692 4.527 0.003 0.000 0.323 95 F C 0.040 175.846 175.800 0.010 0.000 1.091 95 F CA -0.563 57.443 58.000 0.010 0.000 1.192 95 F CB 0.554 39.561 39.000 0.011 0.000 1.056 95 F HN -0.103 nan 8.300 nan 0.000 0.571 96 D N 1.678 122.161 120.400 0.138 0.000 2.723 96 D HA -0.153 4.489 4.640 0.003 0.000 0.236 96 D C -0.461 175.899 176.300 0.100 0.000 1.138 96 D CA 0.743 54.797 54.000 0.091 0.000 0.676 96 D CB -0.912 39.924 40.800 0.060 0.000 1.069 96 D HN 0.164 nan 8.370 nan 0.000 0.430 97 V N -2.072 117.914 119.914 0.119 0.000 2.834 97 V HA 0.641 4.763 4.120 0.003 0.000 0.313 97 V C 0.857 176.988 176.094 0.062 0.000 1.060 97 V CA -1.110 61.239 62.300 0.083 0.000 0.989 97 V CB 1.788 33.654 31.823 0.072 0.000 1.041 97 V HN 0.176 nan 8.190 nan 0.000 0.459 98 N N 1.277 120.006 118.700 0.047 0.000 2.467 98 N HA 0.572 5.314 4.740 0.003 0.000 0.262 98 N C -0.418 175.115 175.510 0.038 0.000 1.234 98 N CA -0.058 53.017 53.050 0.042 0.000 0.952 98 N CB 1.895 40.406 38.487 0.040 0.000 1.158 98 N HN 0.990 nan 8.380 nan 0.000 0.463 99 V N -1.927 118.008 119.914 0.035 0.000 2.971 99 V HA 0.698 4.820 4.120 0.003 0.000 0.309 99 V C -0.684 175.421 176.094 0.018 0.000 1.130 99 V CA -0.923 61.391 62.300 0.024 0.000 0.964 99 V CB 1.802 33.641 31.823 0.027 0.000 1.029 99 V HN 0.517 nan 8.190 nan 0.000 0.427 100 I N 2.073 122.639 120.570 -0.006 0.000 2.619 100 I HA 0.819 4.991 4.170 0.003 0.000 0.292 100 I C 0.318 176.385 176.117 -0.083 0.000 1.100 100 I CA -0.514 60.768 61.300 -0.030 0.000 1.043 100 I CB 2.470 40.454 38.000 -0.028 0.000 1.239 100 I HN 1.011 nan 8.210 nan 0.000 0.420 101 G N 6.186 114.944 108.800 -0.070 0.000 2.542 101 G HA2 0.788 4.750 3.960 0.003 0.000 0.311 101 G HA3 0.788 4.750 3.960 0.003 0.000 0.311 101 G C -1.300 173.559 174.900 -0.067 0.000 1.298 101 G CA -0.513 44.549 45.100 -0.064 0.000 0.973 101 G HN 0.403 nan 8.290 nan 0.000 0.487 102 L N 1.187 122.367 121.223 -0.070 0.000 2.341 102 L HA 0.793 5.135 4.340 0.003 0.000 0.278 102 L C 0.042 176.908 176.870 -0.006 0.000 1.005 102 L CA -0.772 54.044 54.840 -0.040 0.000 0.818 102 L CB 2.432 44.457 42.059 -0.057 0.000 1.259 102 L HN 0.573 nan 8.230 nan 0.000 0.418 103 T N 2.082 116.632 114.554 -0.006 0.000 2.894 103 T HA 0.502 4.853 4.350 0.003 0.000 0.309 103 T C -0.093 174.577 174.700 -0.050 0.000 1.208 103 T CA -0.445 61.636 62.100 -0.032 0.000 1.016 103 T CB 1.406 70.236 68.868 -0.063 0.000 1.192 103 T HN 0.524 nan 8.240 nan 0.000 0.491 104 L N 2.653 123.834 121.223 -0.070 0.000 2.791 104 L HA 0.399 4.741 4.340 0.003 0.000 0.239 104 L C 0.726 177.541 176.870 -0.092 0.000 1.203 104 L CA -0.205 54.586 54.840 -0.082 0.000 1.002 104 L CB 0.514 42.525 42.059 -0.081 0.000 1.295 104 L HN 0.524 nan 8.230 nan 0.000 0.504 105 S N -0.294 115.345 115.700 -0.102 0.000 2.659 105 S HA 0.487 4.959 4.470 0.003 0.000 0.312 105 S C 0.852 175.411 174.600 -0.068 0.000 1.114 105 S CA -0.048 58.090 58.200 -0.103 0.000 1.063 105 S CB 1.705 64.805 63.200 -0.167 0.000 0.996 105 S HN 0.193 nan 8.310 nan 0.000 0.478 106 K N 4.520 124.898 120.400 -0.036 0.000 2.057 106 K HA -0.114 4.208 4.320 0.003 0.000 0.207 106 K C 1.654 178.298 176.600 0.074 0.000 1.049 106 K CA 2.174 58.471 56.287 0.017 0.000 0.931 106 K CB -1.649 30.855 32.500 0.007 0.000 0.714 106 K HN 0.745 nan 8.250 nan 0.000 0.440 107 N N 0.881 119.612 118.700 0.052 0.000 2.064 107 N HA -0.231 4.511 4.740 0.003 0.000 0.200 107 N C 2.048 177.601 175.510 0.072 0.000 1.028 107 N CA 2.164 55.282 53.050 0.114 0.000 0.880 107 N CB -0.335 38.226 38.487 0.123 0.000 1.062 107 N HN 0.705 nan 8.380 nan 0.000 0.454 108 Q N -1.162 118.494 119.800 -0.239 0.000 2.167 108 Q HA -0.147 4.195 4.340 0.003 0.000 0.202 108 Q C 1.934 177.888 176.000 -0.076 0.000 0.970 108 Q CA 0.875 56.415 55.803 -0.438 0.000 0.855 108 Q CB -0.224 28.120 28.738 -0.655 0.000 0.911 108 Q HN 0.648 nan 8.270 nan 0.000 0.438 109 H N 0.521 119.538 119.070 -0.088 0.000 2.299 109 H HA -0.020 4.538 4.556 0.003 0.000 0.302 109 H C 1.900 177.239 175.328 0.019 0.000 1.078 109 H CA 1.501 57.529 56.048 -0.033 0.000 1.323 109 H CB 0.208 29.950 29.762 -0.034 0.000 1.381 109 H HN 0.210 nan 8.280 nan 0.000 0.498 110 A N 1.055 123.910 122.820 0.058 0.000 1.933 110 A HA -0.199 4.123 4.320 0.003 0.000 0.218 110 A C 2.738 180.348 177.584 0.043 0.000 1.175 110 A CA 2.474 54.526 52.037 0.025 0.000 0.628 110 A CB -1.117 17.945 19.000 0.102 0.000 0.814 110 A HN 0.626 nan 8.150 nan 0.000 0.444 111 R N -0.772 119.810 120.500 0.137 0.000 2.070 111 R HA -0.194 4.148 4.340 0.003 0.000 0.233 111 R C 2.319 178.687 176.300 0.114 0.000 1.137 111 R CA 1.938 58.151 56.100 0.189 0.000 0.945 111 R CB -2.103 28.477 30.300 0.465 0.000 0.845 111 R HN 0.662 nan 8.270 nan 0.000 0.430 112 C N -0.436 118.911 119.300 0.079 0.000 2.413 112 C HA -0.016 4.446 4.460 0.003 0.000 0.276 112 C C 3.424 178.399 174.990 -0.025 0.000 1.236 112 C CA 1.620 60.653 59.018 0.026 0.000 1.735 112 C CB -0.805 26.921 27.740 -0.024 0.000 2.031 112 C HN 0.817 nan 8.230 nan 0.000 0.474 113 E N 0.912 121.051 120.200 -0.101 0.000 2.038 113 E HA -0.339 4.013 4.350 0.003 0.000 0.195 113 E C 1.837 178.415 176.600 -0.037 0.000 1.000 113 E CA 1.884 58.219 56.400 -0.108 0.000 0.803 113 E CB -1.040 28.547 29.700 -0.188 0.000 0.750 113 E HN 0.939 nan 8.360 nan 0.000 0.448 114 Q N -0.205 119.588 119.800 -0.011 0.000 2.167 114 Q HA -0.026 4.315 4.340 0.003 0.000 0.202 114 Q C 2.300 178.311 176.000 0.019 0.000 0.970 114 Q CA 1.595 57.403 55.803 0.008 0.000 0.855 114 Q CB -0.334 28.413 28.738 0.015 0.000 0.911 114 Q HN 0.339 nan 8.270 nan 0.000 0.438 115 V N 1.429 121.363 119.914 0.032 0.000 2.287 115 V HA -0.259 3.863 4.120 0.003 0.000 0.248 115 V C 2.318 178.432 176.094 0.033 0.000 1.053 115 V CA 1.725 64.051 62.300 0.043 0.000 1.027 115 V CB -0.465 31.400 31.823 0.069 0.000 0.646 115 V HN 0.391 nan 8.190 nan 0.000 0.447 116 L N -0.143 121.092 121.223 0.021 0.000 2.109 116 L HA -0.054 4.288 4.340 0.003 0.000 0.207 116 L C 2.649 179.528 176.870 0.015 0.000 1.086 116 L CA 1.332 56.183 54.840 0.018 0.000 0.760 116 L CB -0.750 41.313 42.059 0.008 0.000 0.910 116 L HN 0.337 nan 8.230 nan 0.000 0.437 117 A N -0.688 122.137 122.820 0.008 0.000 2.070 117 A HA -0.142 4.180 4.320 0.003 0.000 0.220 117 A C 2.357 179.949 177.584 0.012 0.000 1.159 117 A CA 1.741 53.783 52.037 0.008 0.000 0.656 117 A CB -0.401 18.602 19.000 0.004 0.000 0.800 117 A HN 0.389 nan 8.150 nan 0.000 0.453 118 S N -0.496 115.213 115.700 0.015 0.000 2.562 118 S HA 0.198 4.670 4.470 0.003 0.000 0.221 118 S C 0.595 175.205 174.600 0.016 0.000 0.975 118 S CA -0.059 58.150 58.200 0.015 0.000 0.918 118 S CB -0.305 62.906 63.200 0.018 0.000 0.772 118 S HN 0.513 nan 8.310 nan 0.000 0.531 119 I N 2.446 123.028 120.570 0.019 0.000 2.519 119 I HA 0.221 4.393 4.170 0.003 0.000 0.287 119 I C 0.664 176.790 176.117 0.015 0.000 1.047 119 I CA -0.258 61.054 61.300 0.019 0.000 1.381 119 I CB 0.532 38.547 38.000 0.026 0.000 1.417 119 I HN 0.114 nan 8.210 nan 0.000 0.540 120 D N 4.704 125.111 120.400 0.012 0.000 2.453 120 D HA 0.450 5.092 4.640 0.003 0.000 0.223 120 D C 0.024 176.330 176.300 0.010 0.000 1.183 120 D CA -0.099 53.906 54.000 0.009 0.000 0.933 120 D CB 0.856 41.658 40.800 0.004 0.000 1.038 120 D HN 0.586 nan 8.370 nan 0.000 0.513 121 T N -1.198 113.364 114.554 0.013 0.000 2.830 121 T HA 0.527 4.879 4.350 0.003 0.000 0.322 121 T C 0.669 175.379 174.700 0.017 0.000 1.501 121 T CA 0.541 62.651 62.100 0.016 0.000 1.036 121 T CB 1.097 69.979 68.868 0.022 0.000 1.379 121 T HN 0.517 nan 8.240 nan 0.000 0.493 122 N N 1.929 120.640 118.700 0.017 0.000 2.230 122 N HA 0.199 4.941 4.740 0.003 0.000 0.202 122 N C 0.565 176.088 175.510 0.021 0.000 1.119 122 N CA -0.201 52.860 53.050 0.018 0.000 0.851 122 N CB 0.057 38.553 38.487 0.015 0.000 0.990 122 N HN 0.421 nan 8.380 nan 0.000 0.497 123 R N 1.312 121.827 120.500 0.025 0.000 2.543 123 R HA 0.230 4.572 4.340 0.003 0.000 0.277 123 R C 0.423 176.741 176.300 0.029 0.000 1.074 123 R CA -0.126 55.992 56.100 0.030 0.000 1.076 123 R CB 0.594 30.916 30.300 0.036 0.000 0.993 123 R HN 0.562 nan 8.270 nan 0.000 0.459 124 S N 2.286 118.004 115.700 0.031 0.000 2.580 124 S HA 0.536 5.008 4.470 0.003 0.000 0.274 124 S C -0.117 174.502 174.600 0.032 0.000 1.329 124 S CA -0.765 57.453 58.200 0.031 0.000 1.036 124 S CB 1.197 64.417 63.200 0.034 0.000 0.919 124 S HN 0.446 nan 8.310 nan 0.000 0.515 125 R N 0.806 121.323 120.500 0.029 0.000 2.522 125 R HA 0.530 4.871 4.340 0.003 0.000 0.283 125 R C -1.233 175.080 176.300 0.021 0.000 1.074 125 R CA -0.371 55.744 56.100 0.025 0.000 0.925 125 R CB 2.050 32.362 30.300 0.021 0.000 1.205 125 R HN 0.848 nan 8.270 nan 0.000 0.436 126 Q N 2.036 121.849 119.800 0.021 0.000 2.320 126 Q HA 0.641 4.983 4.340 0.003 0.000 0.272 126 Q C -1.862 174.150 176.000 0.019 0.000 1.023 126 Q CA -0.851 54.969 55.803 0.028 0.000 0.855 126 Q CB 2.837 31.607 28.738 0.055 0.000 1.367 126 Q HN 0.446 nan 8.270 nan 0.000 0.406 127 V N 5.413 125.336 119.914 0.016 0.000 2.588 127 V HA 0.667 4.789 4.120 0.003 0.000 0.304 127 V C -1.806 174.392 176.094 0.173 0.000 1.042 127 V CA -0.506 61.815 62.300 0.035 0.000 0.877 127 V CB 1.605 33.403 31.823 -0.042 0.000 0.996 127 V HN 0.848 nan 8.190 nan 0.000 0.425 128 L N 6.252 127.577 121.223 0.170 0.000 2.346 128 L HA 0.576 4.918 4.340 0.003 0.000 0.276 128 L C -0.644 176.278 176.870 0.087 0.000 1.006 128 L CA -0.816 54.118 54.840 0.157 0.000 0.817 128 L CB 1.954 44.076 42.059 0.105 0.000 1.272 128 L HN 0.624 nan 8.230 nan 0.000 0.421 129 L N 4.497 125.665 121.223 -0.090 0.000 2.358 129 L HA 0.379 4.721 4.340 0.003 0.000 0.274 129 L C -0.293 176.516 176.870 -0.102 0.000 1.136 129 L CA 0.599 55.328 54.840 -0.184 0.000 0.970 129 L CB -0.212 41.593 42.059 -0.424 0.000 1.314 129 L HN 0.801 nan 8.230 nan 0.000 0.427 130 Q N 2.415 122.182 119.800 -0.055 0.000 2.791 130 Q HA 0.603 4.944 4.340 0.003 0.000 0.280 130 Q C -1.072 174.904 176.000 -0.039 0.000 0.928 130 Q CA -0.688 55.087 55.803 -0.045 0.000 0.819 130 Q CB 0.305 29.039 28.738 -0.007 0.000 1.552 130 Q HN 0.420 nan 8.270 nan 0.000 0.410 131 G N 0.277 109.024 108.800 -0.088 0.000 2.477 131 G HA2 0.362 4.323 3.960 0.003 0.000 0.304 131 G HA3 0.362 4.323 3.960 0.003 0.000 0.304 131 G C 0.369 175.200 174.900 -0.115 0.000 1.175 131 G CA -0.442 44.571 45.100 -0.146 0.000 0.907 131 G HN 0.923 nan 8.290 nan 0.000 0.509 132 W N 0.306 121.581 121.300 -0.041 0.000 2.421 132 W HA -0.068 4.593 4.660 0.001 0.000 0.270 132 W C 0.980 177.525 176.519 0.043 0.000 1.233 132 W CA 0.965 58.321 57.345 0.019 0.000 1.226 132 W CB -0.313 29.143 29.460 -0.006 0.000 1.121 132 W HN 0.579 nan 8.180 nan 0.000 0.579 133 E N 1.153 120.857 120.200 -0.827 0.000 2.153 133 E HA -0.174 4.177 4.350 0.003 0.000 0.194 133 E C 1.218 177.685 176.600 -0.222 0.000 0.988 133 E CA 1.856 57.795 56.400 -0.769 0.000 0.811 133 E CB -0.392 28.731 29.700 -0.962 0.000 0.746 133 E HN 0.233 nan 8.360 nan 0.000 0.466 134 D N -0.786 119.540 120.400 -0.124 0.000 2.368 134 D HA 0.039 4.681 4.640 0.003 0.000 0.218 134 D C -0.620 175.730 176.300 0.083 0.000 1.112 134 D CA -0.086 53.897 54.000 -0.029 0.000 0.834 134 D CB 0.030 40.803 40.800 -0.044 0.000 0.953 134 D HN 0.064 nan 8.370 nan 0.000 0.505 135 F N 1.725 121.681 119.950 0.011 0.000 2.415 135 F HA 0.498 5.026 4.527 0.002 0.000 0.348 135 F C -0.229 175.607 175.800 0.060 0.000 1.119 135 F CA -0.898 57.130 58.000 0.047 0.000 1.069 135 F CB 1.340 40.389 39.000 0.081 0.000 1.124 135 F HN -0.132 nan 8.300 nan 0.000 0.472 136 A N 5.468 127.899 122.820 -0.649 0.000 3.365 136 A HA 0.418 4.740 4.320 0.003 0.000 0.258 136 A C -0.969 176.259 177.584 -0.593 0.000 0.964 136 A CA -0.510 51.266 52.037 -0.435 0.000 0.988 136 A CB -0.133 18.751 19.000 -0.192 0.000 1.193 136 A HN 0.557 nan 8.150 nan 0.000 0.508 137 E N 1.670 121.260 120.200 -1.017 0.000 2.227 137 E HA 0.443 4.795 4.350 0.003 0.000 0.268 137 E C -2.883 173.619 176.600 -0.163 0.000 0.907 137 E CA -2.265 53.822 56.400 -0.521 0.000 0.786 137 E CB 1.889 31.301 29.700 -0.480 0.000 1.191 137 E HN 0.267 nan 8.360 nan 0.000 0.411 138 P HA 0.014 nan 4.420 nan 0.000 0.267 138 P C -0.211 177.131 177.300 0.070 0.000 1.209 138 P CA 0.047 63.151 63.100 0.007 0.000 0.763 138 P CB 0.475 32.168 31.700 -0.011 0.000 0.816 139 V N 0.093 120.060 119.914 0.088 0.000 3.130 139 V HA 0.461 4.583 4.120 0.003 0.000 0.310 139 V C 0.428 176.548 176.094 0.042 0.000 1.158 139 V CA -0.580 61.776 62.300 0.093 0.000 1.029 139 V CB 2.363 34.273 31.823 0.145 0.000 1.057 139 V HN 0.258 nan 8.190 nan 0.000 0.436 140 D N 0.447 120.861 120.400 0.024 0.000 2.262 140 D HA 0.187 4.829 4.640 0.003 0.000 0.212 140 D C 0.365 176.661 176.300 -0.008 0.000 0.964 140 D CA 0.869 54.869 54.000 0.000 0.000 0.875 140 D CB 0.404 41.201 40.800 -0.006 0.000 0.996 140 D HN 0.446 nan 8.370 nan 0.000 0.497 141 R N -0.029 120.467 120.500 -0.007 0.000 2.707 141 R HA 0.574 4.916 4.340 0.003 0.000 0.272 141 R C -0.815 175.476 176.300 -0.015 0.000 1.011 141 R CA -0.584 55.503 56.100 -0.021 0.000 0.893 141 R CB 1.933 32.198 30.300 -0.058 0.000 1.233 141 R HN -0.096 nan 8.270 nan 0.000 0.464 142 I N 0.785 121.345 120.570 -0.017 0.000 2.533 142 I HA 0.425 4.597 4.170 0.003 0.000 0.290 142 I C -0.490 175.618 176.117 -0.015 0.000 1.056 142 I CA -1.162 60.129 61.300 -0.015 0.000 1.057 142 I CB 2.501 40.490 38.000 -0.018 0.000 1.240 142 I HN 0.119 nan 8.210 nan 0.000 0.423 143 V N 4.742 124.650 119.914 -0.010 0.000 2.628 143 V HA 0.715 4.837 4.120 0.003 0.000 0.306 143 V C -0.766 175.342 176.094 0.024 0.000 1.045 143 V CA -0.030 62.267 62.300 -0.004 0.000 0.905 143 V CB 2.151 33.962 31.823 -0.021 0.000 0.997 143 V HN 0.761 nan 8.190 nan 0.000 0.436 144 S N 6.425 122.142 115.700 0.029 0.000 2.680 144 S HA 0.576 5.048 4.470 0.003 0.000 0.262 144 S C -1.137 173.462 174.600 -0.002 0.000 1.138 144 S CA -0.500 57.729 58.200 0.048 0.000 1.072 144 S CB 0.589 63.862 63.200 0.121 0.000 1.097 144 S HN 0.612 nan 8.310 nan 0.000 0.468 145 I N 3.985 124.552 120.570 -0.005 0.000 2.330 145 I HA 0.359 4.531 4.170 0.003 0.000 0.286 145 I C 0.274 176.379 176.117 -0.020 0.000 1.025 145 I CA -0.336 60.950 61.300 -0.023 0.000 1.197 145 I CB 1.030 39.020 38.000 -0.018 0.000 1.358 145 I HN 0.770 nan 8.210 nan 0.000 0.467 146 E N 3.665 123.838 120.200 -0.044 0.000 2.297 146 E HA -0.288 4.064 4.350 0.003 0.000 0.228 146 E C 0.732 177.288 176.600 -0.073 0.000 1.213 146 E CA 0.505 56.871 56.400 -0.058 0.000 0.712 146 E CB -0.766 28.927 29.700 -0.010 0.000 1.202 146 E HN 0.855 nan 8.360 nan 0.000 0.376 147 A N -0.342 122.414 122.820 -0.106 0.000 2.167 147 A HA 0.202 4.524 4.320 0.003 0.000 0.208 147 A C 1.372 178.625 177.584 -0.552 0.000 1.198 147 A CA 0.178 52.163 52.037 -0.088 0.000 0.863 147 A CB -0.068 18.966 19.000 0.058 0.000 0.904 147 A HN 0.343 nan 8.150 nan 0.000 0.484 148 F N 1.840 121.199 119.950 -0.985 0.000 2.269 148 F HA -0.144 4.385 4.527 0.005 0.000 0.301 148 F C 1.729 176.976 175.800 -0.922 0.000 1.082 148 F CA 1.931 58.979 58.000 -1.587 0.000 1.360 148 F CB 0.069 38.511 39.000 -0.930 0.000 1.041 148 F HN 0.286 nan 8.300 nan 0.000 0.512 149 E N -1.087 118.843 120.200 -0.451 0.000 2.333 149 E HA -0.190 4.161 4.350 0.003 0.000 0.198 149 E C 1.305 177.628 176.600 -0.462 0.000 1.007 149 E CA 1.359 57.526 56.400 -0.389 0.000 0.845 149 E CB -0.412 29.033 29.700 -0.426 0.000 0.766 149 E HN 0.606 nan 8.360 nan 0.000 0.507 150 H N -1.500 117.408 119.070 -0.270 0.000 2.548 150 H HA 0.097 4.655 4.556 0.003 0.000 0.265 150 H C 0.771 176.183 175.328 0.139 0.000 0.969 150 H CA 0.200 56.219 56.048 -0.049 0.000 1.155 150 H CB 0.200 29.981 29.762 0.031 0.000 1.394 150 H HN 0.090 nan 8.280 nan 0.000 0.570 151 F N 0.619 120.551 119.950 -0.031 0.000 2.206 151 F HA 0.190 4.718 4.527 0.002 0.000 0.298 151 F C 1.583 177.373 175.800 -0.016 0.000 1.090 151 F CA 1.139 59.143 58.000 0.006 0.000 1.323 151 F CB -0.629 38.264 39.000 -0.177 0.000 1.028 151 F HN 0.190 nan 8.300 nan 0.000 0.492 152 G N -0.364 108.485 108.800 0.083 0.000 3.322 152 G HA2 -0.202 3.760 3.960 0.003 0.000 0.686 152 G HA3 -0.202 3.760 3.960 0.003 0.000 0.686 152 G C 0.441 175.082 174.900 -0.433 0.000 1.015 152 G CA -0.175 44.865 45.100 -0.101 0.000 0.826 152 G HN 0.503 nan 8.290 nan 0.000 0.538 153 H N 1.519 120.112 119.070 -0.795 0.000 2.330 153 H HA -0.258 4.299 4.556 0.003 0.000 0.290 153 H C 2.478 177.382 175.328 -0.707 0.000 1.111 153 H CA 2.225 57.598 56.048 -1.125 0.000 1.226 153 H CB 0.275 29.762 29.762 -0.459 0.000 1.355 153 H HN 0.830 nan 8.280 nan 0.000 0.485 154 E N 0.625 120.702 120.200 -0.206 0.000 2.209 154 E HA -0.135 4.217 4.350 0.003 0.000 0.196 154 E C 1.198 177.785 176.600 -0.021 0.000 0.993 154 E CA 1.163 57.518 56.400 -0.074 0.000 0.819 154 E CB 0.009 29.687 29.700 -0.037 0.000 0.745 154 E HN 0.503 nan 8.360 nan 0.000 0.477 155 N N -0.454 118.232 118.700 -0.023 0.000 2.203 155 N HA 0.071 4.813 4.740 0.003 0.000 0.207 155 N C 0.594 176.283 175.510 0.299 0.000 1.130 155 N CA 0.077 53.238 53.050 0.184 0.000 0.861 155 N CB 0.196 38.857 38.487 0.290 0.000 1.005 155 N HN 0.365 nan 8.380 nan 0.000 0.507 156 Y N 1.116 121.431 120.300 0.025 0.000 2.224 156 Y HA -0.156 4.399 4.550 0.007 0.000 0.289 156 Y C 1.712 177.750 175.900 0.232 0.000 1.146 156 Y CA 0.373 58.472 58.100 -0.001 0.000 1.182 156 Y CB 0.211 38.426 38.460 -0.409 0.000 0.983 156 Y HN -0.011 nan 8.280 nan 0.000 0.524 157 D N 0.301 120.925 120.400 0.373 0.000 2.097 157 D HA -0.160 4.482 4.640 0.003 0.000 0.195 157 D C 1.586 178.071 176.300 0.307 0.000 0.989 157 D CA 1.376 55.615 54.000 0.397 0.000 0.827 157 D CB -0.437 40.547 40.800 0.306 0.000 0.966 157 D HN 0.322 nan 8.370 nan 0.000 0.456 158 D N -0.188 120.382 120.400 0.283 0.000 2.117 158 D HA -0.146 4.496 4.640 0.003 0.000 0.197 158 D C 1.868 178.271 176.300 0.172 0.000 0.987 158 D CA 0.378 54.549 54.000 0.284 0.000 0.829 158 D CB -0.490 40.544 40.800 0.389 0.000 0.961 158 D HN 0.187 nan 8.370 nan 0.000 0.460 159 F N 0.675 120.498 119.950 -0.212 0.000 2.069 159 F HA -0.200 4.329 4.527 0.002 0.000 0.298 159 F C 2.074 177.562 175.800 -0.520 0.000 1.113 159 F CA 1.415 58.819 58.000 -0.994 0.000 1.214 159 F CB -0.636 37.603 39.000 -1.268 0.000 0.978 159 F HN -0.137 nan 8.300 nan 0.000 0.474 160 F N 0.733 120.557 119.950 -0.210 0.000 2.234 160 F HA -0.102 4.426 4.527 0.002 0.000 0.299 160 F C 2.545 178.342 175.800 -0.004 0.000 1.087 160 F CA 1.573 59.481 58.000 -0.153 0.000 1.340 160 F CB -0.591 38.480 39.000 0.118 0.000 1.031 160 F HN -0.049 nan 8.300 nan 0.000 0.500 161 K N 0.759 121.254 120.400 0.158 0.000 2.057 161 K HA -0.246 4.076 4.320 0.003 0.000 0.207 161 K C 2.319 178.968 176.600 0.081 0.000 1.049 161 K CA 1.446 57.794 56.287 0.100 0.000 0.931 161 K CB -0.080 32.474 32.500 0.090 0.000 0.714 161 K HN 0.028 nan 8.250 nan 0.000 0.440 162 R N 0.660 121.163 120.500 0.004 0.000 2.075 162 R HA -0.068 4.274 4.340 0.003 0.000 0.232 162 R C 2.073 178.361 176.300 -0.020 0.000 1.126 162 R CA 2.049 58.160 56.100 0.018 0.000 0.963 162 R CB -0.954 29.394 30.300 0.079 0.000 0.858 162 R HN 0.324 nan 8.270 nan 0.000 0.435 163 C N -0.246 118.954 119.300 -0.167 0.000 2.440 163 C HA 0.042 4.504 4.460 0.003 0.000 0.278 163 C C 2.383 177.478 174.990 0.174 0.000 1.295 163 C CA 0.485 59.444 59.018 -0.098 0.000 1.738 163 C CB -1.232 26.279 27.740 -0.382 0.000 1.987 163 C HN 0.563 nan 8.230 nan 0.000 0.492 164 F N 2.443 122.438 119.950 0.075 0.000 2.134 164 F HA -0.128 4.401 4.527 0.004 0.000 0.299 164 F C 2.180 177.923 175.800 -0.095 0.000 1.097 164 F CA 1.746 59.653 58.000 -0.155 0.000 1.264 164 F CB -0.315 38.417 39.000 -0.447 0.000 1.001 164 F HN 0.207 nan 8.300 nan 0.000 0.479 165 N N 0.722 119.521 118.700 0.164 0.000 2.331 165 N HA -0.084 4.657 4.740 0.003 0.000 0.180 165 N C 1.852 177.369 175.510 0.012 0.000 1.019 165 N CA 1.566 54.671 53.050 0.091 0.000 0.881 165 N CB -0.470 38.075 38.487 0.097 0.000 0.972 165 N HN 0.576 nan 8.380 nan 0.000 0.435 166 I N -3.461 117.120 120.570 0.017 0.000 3.578 166 I HA 0.190 4.362 4.170 0.003 0.000 0.295 166 I C 0.412 176.528 176.117 -0.001 0.000 1.280 166 I CA 0.189 61.499 61.300 0.016 0.000 1.347 166 I CB 0.033 38.078 38.000 0.074 0.000 1.051 166 I HN -0.143 nan 8.210 nan 0.000 0.460 167 M N 2.482 122.053 119.600 -0.047 0.000 2.478 167 M HA 0.490 4.972 4.480 0.003 0.000 0.327 167 M C -2.200 174.029 176.300 -0.119 0.000 1.187 167 M CA -1.774 53.486 55.300 -0.066 0.000 1.022 167 M CB 1.592 34.157 32.600 -0.060 0.000 1.629 167 M HN -0.158 nan 8.290 nan 0.000 0.461 168 P HA 0.141 nan 4.420 nan 0.000 0.302 168 P C -0.060 177.156 177.300 -0.140 0.000 1.301 168 P CA -0.043 63.001 63.100 -0.093 0.000 0.745 168 P CB 0.264 31.931 31.700 -0.055 0.000 1.331 169 A N 0.133 122.887 122.820 -0.110 0.000 1.969 169 A HA -0.151 4.171 4.320 0.003 0.000 0.218 169 A C 1.325 178.849 177.584 -0.100 0.000 1.169 169 A CA 1.985 53.951 52.037 -0.118 0.000 0.635 169 A CB -1.338 17.621 19.000 -0.069 0.000 0.810 169 A HN 0.656 nan 8.150 nan 0.000 0.445 170 D N -0.578 119.781 120.400 -0.068 0.000 2.427 170 D HA 0.247 4.889 4.640 0.003 0.000 0.224 170 D C 0.736 177.017 176.300 -0.032 0.000 1.157 170 D CA 0.254 54.229 54.000 -0.041 0.000 0.828 170 D CB -0.834 39.951 40.800 -0.025 0.000 0.974 170 D HN 0.216 nan 8.370 nan 0.000 0.498 171 G N 0.294 109.062 108.800 -0.053 0.000 2.544 171 G HA2 0.416 4.378 3.960 0.003 0.000 0.242 171 G HA3 0.416 4.378 3.960 0.003 0.000 0.242 171 G C -0.163 174.767 174.900 0.049 0.000 1.247 171 G CA -0.610 44.479 45.100 -0.017 0.000 0.840 171 G HN 0.200 nan 8.290 nan 0.000 0.578 172 R N 0.110 120.641 120.500 0.052 0.000 2.740 172 R HA 0.609 4.950 4.340 0.003 0.000 0.273 172 R C -0.788 175.536 176.300 0.041 0.000 0.998 172 R CA -0.862 55.280 56.100 0.069 0.000 0.900 172 R CB 2.422 32.734 30.300 0.019 0.000 1.223 172 R HN 0.595 nan 8.270 nan 0.000 0.466 173 M N 1.120 120.741 119.600 0.035 0.000 2.378 173 M HA 0.389 4.871 4.480 0.003 0.000 0.289 173 M C -1.308 175.037 176.300 0.076 0.000 1.136 173 M CA -0.395 54.912 55.300 0.012 0.000 0.917 173 M CB 2.653 35.203 32.600 -0.084 0.000 1.669 173 M HN 0.761 nan 8.290 nan 0.000 0.461 174 T N 1.459 116.036 114.554 0.038 0.000 2.824 174 T HA 0.736 5.088 4.350 0.003 0.000 0.280 174 T C -0.797 173.940 174.700 0.061 0.000 0.995 174 T CA -0.716 61.409 62.100 0.040 0.000 1.009 174 T CB 1.407 70.254 68.868 -0.036 0.000 0.955 174 T HN 0.463 nan 8.240 nan 0.000 0.452 175 V N 3.587 123.556 119.914 0.092 0.000 2.444 175 V HA 0.457 4.579 4.120 0.003 0.000 0.294 175 V C -0.122 175.914 176.094 -0.096 0.000 1.022 175 V CA -0.828 61.463 62.300 -0.015 0.000 0.850 175 V CB 1.406 33.175 31.823 -0.090 0.000 0.992 175 V HN 1.028 nan 8.190 nan 0.000 0.426 176 Q N 2.965 122.702 119.800 -0.104 0.000 2.271 176 Q HA 0.712 5.054 4.340 0.003 0.000 0.258 176 Q C -0.763 175.176 176.000 -0.102 0.000 0.936 176 Q CA -0.153 55.589 55.803 -0.102 0.000 0.909 176 Q CB 1.697 30.384 28.738 -0.086 0.000 1.253 176 Q HN 0.778 nan 8.270 nan 0.000 0.440 177 S N 2.167 117.819 115.700 -0.080 0.000 2.543 177 S HA 0.370 4.841 4.470 0.003 0.000 0.273 177 S C -1.201 173.424 174.600 0.041 0.000 1.152 177 S CA -0.583 57.590 58.200 -0.045 0.000 0.910 177 S CB 1.810 64.939 63.200 -0.117 0.000 1.105 177 S HN 0.653 nan 8.310 nan 0.000 0.465 178 S N 1.916 117.679 115.700 0.105 0.000 2.572 178 S HA 0.530 5.002 4.470 0.003 0.000 0.279 178 S C -0.000 174.616 174.600 0.028 0.000 1.341 178 S CA -0.077 58.210 58.200 0.145 0.000 1.043 178 S CB 0.656 63.962 63.200 0.178 0.000 0.887 178 S HN 1.153 nan 8.310 nan 0.000 0.516 179 V N -0.029 119.855 119.914 -0.049 0.000 3.159 179 V HA 0.960 5.081 4.120 0.003 0.000 0.308 179 V C -0.206 175.715 176.094 -0.288 0.000 1.190 179 V CA -0.826 61.392 62.300 -0.137 0.000 1.037 179 V CB 1.733 33.452 31.823 -0.173 0.000 1.060 179 V HN 0.900 nan 8.190 nan 0.000 0.437 180 S N 0.981 116.500 115.700 -0.301 0.000 2.855 180 S HA 0.840 5.312 4.470 0.003 0.000 0.308 180 S C -1.203 173.028 174.600 -0.616 0.000 1.077 180 S CA -0.814 57.136 58.200 -0.417 0.000 0.896 180 S CB 1.367 64.485 63.200 -0.137 0.000 1.339 180 S HN 0.867 nan 8.310 nan 0.000 0.602 181 Y N -0.555 119.742 120.300 -0.004 0.000 2.409 181 Y HA 0.569 5.120 4.550 0.002 0.000 0.343 181 Y C 1.187 177.097 175.900 0.016 0.000 0.973 181 Y CA -0.338 57.764 58.100 0.003 0.000 1.064 181 Y CB 0.125 38.574 38.460 -0.018 0.000 1.207 181 Y HN 1.039 nan 8.280 nan 0.000 0.452 182 H N 1.947 121.120 119.070 0.171 0.000 3.177 182 H HA -0.035 4.523 4.556 0.003 0.000 0.313 182 H C -1.992 173.391 175.328 0.092 0.000 0.983 182 H CA -0.860 55.258 56.048 0.117 0.000 1.358 182 H CB -0.528 29.292 29.762 0.097 0.000 1.294 182 H HN 0.620 nan 8.280 nan 0.000 0.587 183 P HA -0.204 nan 4.420 nan 0.000 0.218 183 P C 1.924 179.223 177.300 -0.002 0.000 1.146 183 P CA 3.010 66.128 63.100 0.031 0.000 0.820 183 P CB -0.246 31.476 31.700 0.037 0.000 0.778 184 Y N -0.745 119.562 120.300 0.013 0.000 2.153 184 Y HA 0.065 4.617 4.550 0.003 0.000 0.289 184 Y C 1.921 177.809 175.900 -0.021 0.000 1.127 184 Y CA 1.047 59.143 58.100 -0.007 0.000 1.131 184 Y CB -1.562 36.902 38.460 0.007 0.000 0.995 184 Y HN 0.137 nan 8.280 nan 0.000 0.505 189 R N 1.257 121.704 120.500 -0.089 0.000 2.369 189 R HA 0.454 4.796 4.340 0.003 0.000 0.200 189 R C 1.669 177.938 176.300 -0.052 0.000 1.046 189 R CA 1.369 57.425 56.100 -0.073 0.000 1.057 189 R CB -1.720 28.534 30.300 -0.076 0.000 0.888 189 R HN 2.519 nan 8.270 nan 0.000 0.474 190 G N -3.569 105.195 108.800 -0.059 0.000 2.742 190 G HA2 0.377 4.338 3.960 0.003 0.000 0.686 190 G HA3 0.377 4.338 3.960 0.003 0.000 0.686 190 G C 0.676 175.531 174.900 -0.075 0.000 1.220 190 G CA 0.354 45.427 45.100 -0.044 0.000 0.783 190 G HN 0.942 nan 8.290 nan 0.000 0.646 191 K N 1.639 121.999 120.400 -0.067 0.000 2.026 191 K HA 0.060 4.382 4.320 0.003 0.000 0.208 191 K C 2.365 178.934 176.600 -0.051 0.000 1.048 191 K CA 2.273 58.481 56.287 -0.131 0.000 0.929 191 K CB -0.597 31.908 32.500 0.009 0.000 0.713 191 K HN 0.961 nan 8.250 nan 0.000 0.439 192 K N -0.095 120.350 120.400 0.075 0.000 2.001 192 K HA -0.142 4.180 4.320 0.003 0.000 0.214 192 K C 2.500 179.173 176.600 0.121 0.000 1.050 192 K CA 2.248 58.618 56.287 0.138 0.000 0.934 192 K CB -0.833 31.728 32.500 0.101 0.000 0.718 192 K HN 0.293 nan 8.250 nan 0.000 0.443 193 L N 0.640 121.905 121.223 0.070 0.000 2.131 193 L HA -0.122 4.220 4.340 0.003 0.000 0.210 193 L C 2.418 179.322 176.870 0.056 0.000 1.092 193 L CA 2.629 57.525 54.840 0.093 0.000 0.759 193 L CB -1.827 40.277 42.059 0.075 0.000 0.903 193 L HN 0.628 nan 8.230 nan 0.000 0.435 194 S N -1.953 113.713 115.700 -0.056 0.000 2.387 194 S HA -0.125 4.347 4.470 0.003 0.000 0.226 194 S C 2.084 176.627 174.600 -0.095 0.000 1.026 194 S CA 1.184 59.307 58.200 -0.128 0.000 0.972 194 S CB -0.829 62.223 63.200 -0.247 0.000 0.814 194 S HN 0.549 nan 8.310 nan 0.000 0.477 195 F N 2.224 122.198 119.950 0.039 0.000 2.102 195 F HA 0.114 4.642 4.527 0.001 0.000 0.298 195 F C 2.719 178.545 175.800 0.044 0.000 1.105 195 F CA 0.985 59.007 58.000 0.037 0.000 1.239 195 F CB -1.029 37.992 39.000 0.036 0.000 0.991 195 F HN 0.268 nan 8.300 nan 0.000 0.474 196 E N -0.226 120.125 120.200 0.252 0.000 2.070 196 E HA -0.224 4.128 4.350 0.003 0.000 0.197 196 E C 2.080 178.746 176.600 0.109 0.000 1.004 196 E CA 2.217 58.735 56.400 0.196 0.000 0.805 196 E CB -0.119 29.718 29.700 0.228 0.000 0.744 196 E HN 0.330 nan 8.360 nan 0.000 0.451 197 T N 0.475 115.027 114.554 -0.003 0.000 2.708 197 T HA -0.149 4.203 4.350 0.003 0.000 0.266 197 T C 1.909 176.566 174.700 -0.073 0.000 1.037 197 T CA 1.213 63.159 62.100 -0.256 0.000 1.146 197 T CB -0.354 68.387 68.868 -0.212 0.000 0.865 197 T HN 0.303 nan 8.240 nan 0.000 0.435 198 A N 1.867 124.703 122.820 0.026 0.000 1.917 198 A HA -0.200 4.122 4.320 0.003 0.000 0.219 198 A C 2.402 180.038 177.584 0.087 0.000 1.182 198 A CA 1.763 53.840 52.037 0.066 0.000 0.633 198 A CB -0.561 18.505 19.000 0.111 0.000 0.819 198 A HN 0.426 nan 8.150 nan 0.000 0.448 199 R N -2.167 118.401 120.500 0.114 0.000 2.066 199 R HA -0.065 4.277 4.340 0.003 0.000 0.232 199 R C 2.034 178.429 176.300 0.157 0.000 1.131 199 R CA 1.536 57.709 56.100 0.122 0.000 0.955 199 R CB -0.484 29.889 30.300 0.122 0.000 0.851 199 R HN 0.607 nan 8.270 nan 0.000 0.432 200 F N 1.434 121.399 119.950 0.026 0.000 2.134 200 F HA -0.158 4.371 4.527 0.003 0.000 0.299 200 F C 1.924 177.850 175.800 0.210 0.000 1.097 200 F CA 1.370 59.436 58.000 0.109 0.000 1.264 200 F CB -0.123 38.863 39.000 -0.023 0.000 1.001 200 F HN -0.094 nan 8.300 nan 0.000 0.479 201 I N 0.847 121.516 120.570 0.164 0.000 2.208 201 I HA -0.361 3.811 4.170 0.003 0.000 0.245 201 I C 2.791 178.916 176.117 0.013 0.000 1.097 201 I CA 1.769 63.116 61.300 0.077 0.000 1.363 201 I CB -1.058 36.979 38.000 0.063 0.000 1.051 201 I HN 0.247 nan 8.210 nan 0.000 0.413 202 K N 1.079 121.502 120.400 0.039 0.000 2.020 202 K HA -0.293 4.029 4.320 0.003 0.000 0.212 202 K C 1.934 178.537 176.600 0.004 0.000 1.050 202 K CA 2.170 58.471 56.287 0.023 0.000 0.929 202 K CB -1.938 30.590 32.500 0.045 0.000 0.714 202 K HN 0.473 nan 8.250 nan 0.000 0.443 203 F N 1.066 120.933 119.950 -0.139 0.000 2.154 203 F HA -0.148 4.380 4.527 0.002 0.000 0.301 203 F C 1.976 177.647 175.800 -0.216 0.000 1.087 203 F CA 1.790 59.675 58.000 -0.191 0.000 1.274 203 F CB -0.128 38.725 39.000 -0.246 0.000 1.009 203 F HN 0.203 nan 8.300 nan 0.000 0.485 204 I N -0.167 120.076 120.570 -0.546 0.000 2.133 204 I HA -0.244 3.928 4.170 0.003 0.000 0.238 204 I C 2.063 178.030 176.117 -0.251 0.000 1.074 204 I CA 1.128 62.144 61.300 -0.475 0.000 1.342 204 I CB -0.740 37.243 38.000 -0.029 0.000 1.053 204 I HN -0.121 nan 8.210 nan 0.000 0.404 205 V N 0.936 120.782 119.914 -0.112 0.000 3.504 205 V HA -0.157 3.964 4.120 0.003 0.000 0.273 205 V C 1.471 177.515 176.094 -0.083 0.000 1.228 205 V CA 1.767 64.033 62.300 -0.056 0.000 1.189 205 V CB -1.234 30.560 31.823 -0.048 0.000 0.881 205 V HN 0.534 nan 8.190 nan 0.000 0.529 206 T N -1.590 112.866 114.554 -0.163 0.000 3.177 206 T HA 0.196 4.548 4.350 0.003 0.000 0.262 206 T C 1.709 176.303 174.700 -0.175 0.000 0.959 206 T CA 0.740 62.761 62.100 -0.130 0.000 0.996 206 T CB 0.426 69.241 68.868 -0.089 0.000 1.185 206 T HN 0.537 nan 8.240 nan 0.000 0.486 207 E N 0.275 120.283 120.200 -0.321 0.000 2.541 207 E HA 0.446 4.798 4.350 0.003 0.000 0.219 207 E C 1.695 177.998 176.600 -0.496 0.000 0.922 207 E CA 0.335 56.535 56.400 -0.332 0.000 1.095 207 E CB -0.268 29.271 29.700 -0.267 0.000 1.112 207 E HN 0.351 nan 8.360 nan 0.000 0.516 208 I N -1.142 119.028 120.570 -0.666 0.000 3.136 208 I HA 0.364 4.536 4.170 0.003 0.000 0.262 208 I C 0.296 175.887 176.117 -0.877 0.000 1.132 208 I CA 0.229 60.984 61.300 -0.908 0.000 1.450 208 I CB -0.013 37.223 38.000 -1.273 0.000 1.315 208 I HN 0.450 nan 8.210 nan 0.000 0.460 209 F N 1.813 121.636 119.950 -0.212 0.000 2.550 209 F HA 0.540 5.068 4.527 0.002 0.000 0.348 209 F C -2.637 173.137 175.800 -0.043 0.000 1.219 209 F CA -2.613 55.363 58.000 -0.041 0.000 1.203 209 F CB 0.099 39.080 39.000 -0.031 0.000 1.436 209 F HN -0.009 nan 8.300 nan 0.000 0.541 210 P HA 0.095 nan 4.420 nan 0.000 0.265 210 P C 1.016 178.365 177.300 0.082 0.000 1.187 210 P CA 1.087 64.204 63.100 0.028 0.000 0.766 210 P CB 0.797 32.499 31.700 0.003 0.000 0.820 211 G N 1.539 110.362 108.800 0.038 0.000 2.189 211 G HA2 -0.219 3.743 3.960 0.003 0.000 0.267 211 G HA3 -0.219 3.743 3.960 0.003 0.000 0.267 211 G C 0.720 175.643 174.900 0.038 0.000 0.975 211 G CA 0.070 45.194 45.100 0.039 0.000 0.644 211 G HN 0.908 nan 8.290 nan 0.000 0.537 212 G N -0.737 108.083 108.800 0.033 0.000 2.699 212 G HA2 0.522 4.484 3.960 0.003 0.000 0.246 212 G HA3 0.522 4.484 3.960 0.003 0.000 0.246 212 G C 0.048 174.888 174.900 -0.099 0.000 1.219 212 G CA 0.451 45.504 45.100 -0.078 0.000 0.866 212 G HN 0.988 nan 8.290 nan 0.000 0.572 213 R N 0.220 120.641 120.500 -0.132 0.000 2.572 213 R HA 0.240 4.582 4.340 0.003 0.000 0.273 213 R C -0.978 175.313 176.300 -0.015 0.000 1.168 213 R CA -0.652 55.381 56.100 -0.111 0.000 1.021 213 R CB 0.806 30.981 30.300 -0.208 0.000 1.249 213 R HN 0.448 nan 8.270 nan 0.000 0.423 214 L N 6.420 127.660 121.223 0.028 0.000 2.380 214 L HA 0.455 4.797 4.340 0.003 0.000 0.273 214 L C -1.670 175.378 176.870 0.297 0.000 1.138 214 L CA -1.551 53.348 54.840 0.098 0.000 0.832 214 L CB 0.832 42.912 42.059 0.036 0.000 1.124 214 L HN 0.542 nan 8.230 nan 0.000 0.454 215 P HA 0.257 nan 4.420 nan 0.000 0.301 215 P C -1.046 176.329 177.300 0.124 0.000 1.309 215 P CA -0.561 62.725 63.100 0.310 0.000 0.782 215 P CB 1.338 33.275 31.700 0.396 0.000 1.282 216 S N -2.295 113.452 115.700 0.078 0.000 2.681 216 S HA 0.300 4.772 4.470 0.003 0.000 0.299 216 S C 1.221 175.818 174.600 -0.006 0.000 1.113 216 S CA -0.295 57.893 58.200 -0.020 0.000 1.013 216 S CB 0.180 63.385 63.200 0.007 0.000 1.076 216 S HN 0.392 nan 8.310 nan 0.000 0.534 217 T N 1.006 115.525 114.554 -0.057 0.000 2.720 217 T HA -0.143 4.209 4.350 0.003 0.000 0.268 217 T C 1.584 176.279 174.700 -0.009 0.000 1.037 217 T CA 1.942 64.017 62.100 -0.042 0.000 1.144 217 T CB -0.562 68.282 68.868 -0.039 0.000 0.864 217 T HN 0.826 nan 8.240 nan 0.000 0.444 218 E N 0.524 120.735 120.200 0.018 0.000 2.058 218 E HA -0.146 4.206 4.350 0.003 0.000 0.194 218 E C 2.223 178.848 176.600 0.041 0.000 0.997 218 E CA 1.143 57.557 56.400 0.024 0.000 0.801 218 E CB -0.164 29.560 29.700 0.040 0.000 0.746 218 E HN 0.493 nan 8.360 nan 0.000 0.450 219 M N -0.251 119.405 119.600 0.094 0.000 2.108 219 M HA -0.213 4.269 4.480 0.003 0.000 0.261 219 M C 2.453 178.911 176.300 0.264 0.000 1.066 219 M CA 1.509 56.947 55.300 0.229 0.000 1.107 219 M CB -0.263 32.515 32.600 0.296 0.000 1.356 219 M HN 0.238 nan 8.290 nan 0.000 0.406 220 M N -0.542 119.130 119.600 0.120 0.000 2.080 220 M HA -0.206 4.276 4.480 0.003 0.000 0.260 220 M C 2.183 178.495 176.300 0.021 0.000 1.068 220 M CA 1.433 56.759 55.300 0.042 0.000 1.109 220 M CB -0.577 31.959 32.600 -0.106 0.000 1.342 220 M HN 0.134 nan 8.290 nan 0.000 0.405 221 V N 0.084 119.983 119.914 -0.025 0.000 2.307 221 V HA -0.228 3.894 4.120 0.003 0.000 0.245 221 V C 2.047 178.096 176.094 -0.075 0.000 1.045 221 V CA 1.859 64.115 62.300 -0.073 0.000 1.024 221 V CB -0.646 31.126 31.823 -0.085 0.000 0.651 221 V HN 0.460 nan 8.190 nan 0.000 0.449 222 E N -1.056 119.102 120.200 -0.069 0.000 2.072 222 E HA -0.183 4.169 4.350 0.003 0.000 0.191 222 E C 2.249 178.736 176.600 -0.188 0.000 0.985 222 E CA 1.070 57.397 56.400 -0.122 0.000 0.801 222 E CB -0.129 29.486 29.700 -0.141 0.000 0.750 222 E HN 0.664 nan 8.360 nan 0.000 0.452 223 H N -0.759 118.231 119.070 -0.132 0.000 2.423 223 H HA -0.046 4.511 4.556 0.002 0.000 0.297 223 H C 2.173 177.194 175.328 -0.512 0.000 1.075 223 H CA 1.319 57.263 56.048 -0.173 0.000 1.342 223 H CB -0.170 29.645 29.762 0.089 0.000 1.395 223 H HN 0.255 nan 8.280 nan 0.000 0.530 224 G N 0.691 109.050 108.800 -0.734 0.000 2.402 224 G HA2 -0.203 3.759 3.960 0.003 0.000 0.216 224 G HA3 -0.203 3.759 3.960 0.003 0.000 0.216 224 G C 1.612 176.577 174.900 0.108 0.000 1.162 224 G CA 0.382 45.220 45.100 -0.436 0.000 0.777 224 G HN 0.402 nan 8.290 nan 0.000 0.539 225 E N 0.102 120.313 120.200 0.018 0.000 2.077 225 E HA -0.127 4.225 4.350 0.003 0.000 0.193 225 E C 2.324 178.907 176.600 -0.029 0.000 0.989 225 E CA 1.165 57.581 56.400 0.027 0.000 0.800 225 E CB -0.065 29.627 29.700 -0.014 0.000 0.746 225 E HN 0.479 nan 8.360 nan 0.000 0.452 226 K N 0.905 121.271 120.400 -0.058 0.000 2.147 226 K HA -0.090 4.232 4.320 0.003 0.000 0.205 226 K C 1.885 178.422 176.600 -0.106 0.000 1.049 226 K CA 1.208 57.455 56.287 -0.068 0.000 0.936 226 K CB -0.049 32.420 32.500 -0.052 0.000 0.722 226 K HN 0.071 nan 8.250 nan 0.000 0.446 227 A N -0.184 122.581 122.820 -0.092 0.000 2.168 227 A HA 0.170 4.492 4.320 0.003 0.000 0.215 227 A C 1.491 178.637 177.584 -0.730 0.000 1.152 227 A CA 0.995 52.873 52.037 -0.265 0.000 0.716 227 A CB -0.475 18.524 19.000 -0.001 0.000 0.794 227 A HN 0.622 nan 8.150 nan 0.000 0.465 228 G N -2.507 106.031 108.800 -0.437 0.000 2.168 228 G HA2 -0.192 3.770 3.960 0.003 0.000 0.197 228 G HA3 -0.192 3.770 3.960 0.003 0.000 0.197 228 G C 0.025 174.871 174.900 -0.090 0.000 0.997 228 G CA -0.201 44.637 45.100 -0.437 0.000 0.658 228 G HN 0.303 nan 8.290 nan 0.000 0.513 229 F N 2.069 122.103 119.950 0.142 0.000 2.471 229 F HA 0.436 4.964 4.527 0.002 0.000 0.353 229 F C 1.397 177.275 175.800 0.130 0.000 1.113 229 F CA 0.432 58.587 58.000 0.259 0.000 1.262 229 F CB 0.907 40.107 39.000 0.334 0.000 1.146 229 F HN -0.056 nan 8.300 nan 0.000 0.578 230 T N 3.236 117.983 114.554 0.321 0.000 2.832 230 T HA 0.385 4.737 4.350 0.003 0.000 0.296 230 T C -0.359 174.400 174.700 0.098 0.000 0.968 230 T CA -0.450 61.744 62.100 0.156 0.000 1.107 230 T CB 0.848 69.781 68.868 0.110 0.000 0.916 230 T HN 0.257 nan 8.240 nan 0.000 0.517 231 V N 6.799 126.712 119.914 -0.002 0.000 2.380 231 V HA 0.312 4.433 4.120 0.003 0.000 0.286 231 V C -1.909 174.110 176.094 -0.125 0.000 1.015 231 V CA -1.611 60.603 62.300 -0.143 0.000 0.834 231 V CB 1.063 32.764 31.823 -0.203 0.000 1.009 231 V HN 0.748 nan 8.190 nan 0.000 0.428 232 P HA 0.172 nan 4.420 nan 0.000 0.282 232 P C -0.093 177.139 177.300 -0.114 0.000 1.286 232 P CA -0.549 62.493 63.100 -0.097 0.000 0.777 232 P CB 0.565 32.214 31.700 -0.084 0.000 1.184 233 E N 0.651 120.803 120.200 -0.080 0.000 2.366 233 E HA 0.108 4.460 4.350 0.003 0.000 0.266 233 E C -1.898 174.650 176.600 -0.087 0.000 1.015 233 E CA -1.558 54.800 56.400 -0.071 0.000 0.906 233 E CB -0.277 29.399 29.700 -0.041 0.000 0.979 233 E HN 0.201 nan 8.360 nan 0.000 0.443 234 P HA 0.010 nan 4.420 nan 0.000 0.269 234 P C -0.932 176.333 177.300 -0.059 0.000 1.209 234 P CA -0.341 62.696 63.100 -0.105 0.000 0.776 234 P CB 0.405 32.043 31.700 -0.103 0.000 0.876 235 L N 2.120 123.305 121.223 -0.064 0.000 2.276 235 L HA 0.379 4.721 4.340 0.003 0.000 0.286 235 L C 0.168 177.040 176.870 0.004 0.000 1.061 235 L CA 0.000 54.823 54.840 -0.029 0.000 0.807 235 L CB 0.865 42.889 42.059 -0.059 0.000 1.177 235 L HN 0.243 nan 8.230 nan 0.000 0.429 236 S N 4.654 120.387 115.700 0.054 0.000 2.513 236 S HA 0.406 4.878 4.470 0.003 0.000 0.276 236 S C 0.655 175.352 174.600 0.162 0.000 1.254 236 S CA -0.496 57.767 58.200 0.104 0.000 1.053 236 S CB 0.304 63.574 63.200 0.116 0.000 0.958 236 S HN 0.733 nan 8.310 nan 0.000 0.491 237 L N 5.204 126.542 121.223 0.192 0.000 2.769 237 L HA 0.314 4.655 4.340 0.003 0.000 0.240 237 L C 2.258 179.313 176.870 0.308 0.000 1.163 237 L CA -0.169 54.828 54.840 0.261 0.000 0.962 237 L CB -0.192 41.944 42.059 0.128 0.000 1.258 237 L HN 0.708 nan 8.230 nan 0.000 0.513 238 R N 2.049 122.730 120.500 0.302 0.000 2.136 238 R HA -0.189 4.153 4.340 0.003 0.000 0.242 238 R C -0.601 175.822 176.300 0.204 0.000 1.131 238 R CA 2.309 58.621 56.100 0.353 0.000 0.937 238 R CB -0.996 29.490 30.300 0.310 0.000 0.863 238 R HN 0.198 nan 8.270 nan 0.000 0.435 239 P HA -0.120 nan 4.420 nan 0.000 0.223 239 P C 0.538 177.756 177.300 -0.136 0.000 1.151 239 P CA 1.407 64.463 63.100 -0.074 0.000 0.787 239 P CB -0.223 31.372 31.700 -0.175 0.000 0.788 240 H N -1.889 117.241 119.070 0.100 0.000 2.363 240 H HA -0.082 4.475 4.556 0.003 0.000 0.301 240 H C 1.963 177.309 175.328 0.030 0.000 1.074 240 H CA 1.123 57.249 56.048 0.131 0.000 1.354 240 H CB -0.882 28.991 29.762 0.186 0.000 1.397 240 H HN 0.098 nan 8.280 nan 0.000 0.516 241 Y N 1.348 121.626 120.300 -0.037 0.000 2.224 241 Y HA -0.151 4.400 4.550 0.003 0.000 0.289 241 Y C 2.642 178.297 175.900 -0.409 0.000 1.146 241 Y CA 0.513 58.396 58.100 -0.362 0.000 1.182 241 Y CB -0.645 37.330 38.460 -0.808 0.000 0.983 241 Y HN 0.055 nan 8.280 nan 0.000 0.524 242 I N -0.251 120.257 120.570 -0.104 0.000 2.118 242 I HA -0.403 3.768 4.170 0.003 0.000 0.241 242 I C 2.525 178.581 176.117 -0.101 0.000 1.070 242 I CA 1.892 63.137 61.300 -0.093 0.000 1.327 242 I CB -0.422 37.558 38.000 -0.034 0.000 1.034 242 I HN 0.043 nan 8.210 nan 0.000 0.405 243 K N 0.273 120.600 120.400 -0.122 0.000 2.063 243 K HA -0.180 4.142 4.320 0.003 0.000 0.208 243 K C 2.066 178.566 176.600 -0.167 0.000 1.048 243 K CA 1.961 58.109 56.287 -0.232 0.000 0.928 243 K CB -0.075 32.157 32.500 -0.447 0.000 0.713 243 K HN 0.288 nan 8.250 nan 0.000 0.442 244 T N 1.390 115.906 114.554 -0.064 0.000 2.708 244 T HA -0.112 4.240 4.350 0.003 0.000 0.266 244 T C 1.716 176.136 174.700 -0.468 0.000 1.037 244 T CA 1.336 63.270 62.100 -0.277 0.000 1.146 244 T CB -0.149 68.445 68.868 -0.456 0.000 0.865 244 T HN 0.140 nan 8.240 nan 0.000 0.435 245 L N 0.579 121.672 121.223 -0.218 0.000 2.191 245 L HA -0.024 4.318 4.340 0.003 0.000 0.212 245 L C 2.725 179.630 176.870 0.058 0.000 1.103 245 L CA 0.912 55.741 54.840 -0.018 0.000 0.769 245 L CB -0.380 41.658 42.059 -0.034 0.000 0.908 245 L HN 0.080 nan 8.230 nan 0.000 0.438 246 R N 0.933 121.425 120.500 -0.013 0.000 2.075 246 R HA -0.083 4.258 4.340 0.003 0.000 0.232 246 R C 2.053 178.394 176.300 0.068 0.000 1.126 246 R CA 1.619 57.727 56.100 0.014 0.000 0.963 246 R CB -0.498 29.778 30.300 -0.041 0.000 0.858 246 R HN 0.240 nan 8.270 nan 0.000 0.435 247 I N -0.684 119.921 120.570 0.057 0.000 2.315 247 I HA -0.238 3.934 4.170 0.003 0.000 0.248 247 I C 1.670 177.994 176.117 0.345 0.000 1.117 247 I CA 0.789 62.180 61.300 0.153 0.000 1.404 247 I CB -0.325 37.761 38.000 0.143 0.000 1.071 247 I HN 0.211 nan 8.210 nan 0.000 0.419 248 W N 1.194 122.617 121.300 0.204 0.000 2.332 248 W HA -0.081 4.581 4.660 0.002 0.000 0.321 248 W C 2.666 179.238 176.519 0.088 0.000 1.219 248 W CA 1.310 58.801 57.345 0.243 0.000 1.277 248 W CB -1.712 27.927 29.460 0.299 0.000 1.161 248 W HN 0.142 nan 8.180 nan 0.000 0.476 249 G N 0.213 109.185 108.800 0.286 0.000 2.476 249 G HA2 -0.295 3.667 3.960 0.003 0.000 0.218 249 G HA3 -0.295 3.667 3.960 0.003 0.000 0.218 249 G C 1.253 176.233 174.900 0.133 0.000 1.164 249 G CA 1.622 46.806 45.100 0.140 0.000 0.768 249 G HN 0.159 nan 8.290 nan 0.000 0.560 250 D N -0.143 120.344 120.400 0.145 0.000 2.144 250 D HA -0.042 4.599 4.640 0.003 0.000 0.200 250 D C 2.744 179.129 176.300 0.141 0.000 0.978 250 D CA 1.389 55.463 54.000 0.123 0.000 0.833 250 D CB -0.417 40.442 40.800 0.099 0.000 0.961 250 D HN 0.265 nan 8.370 nan 0.000 0.470 251 T N 1.139 115.807 114.554 0.189 0.000 2.770 251 T HA -0.088 4.264 4.350 0.003 0.000 0.263 251 T C 1.928 176.729 174.700 0.169 0.000 1.039 251 T CA 0.312 62.523 62.100 0.185 0.000 1.142 251 T CB -0.278 68.736 68.868 0.243 0.000 0.868 251 T HN 0.024 nan 8.240 nan 0.000 0.435 252 L N 1.491 122.826 121.223 0.188 0.000 2.042 252 L HA -0.090 4.252 4.340 0.003 0.000 0.210 252 L C 2.576 179.588 176.870 0.237 0.000 1.076 252 L CA 1.831 56.766 54.840 0.158 0.000 0.749 252 L CB -0.836 41.242 42.059 0.032 0.000 0.893 252 L HN 0.253 nan 8.230 nan 0.000 0.432 253 Q N -0.657 119.266 119.800 0.206 0.000 2.077 253 Q HA -0.250 4.092 4.340 0.003 0.000 0.206 253 Q C 2.158 178.261 176.000 0.171 0.000 0.989 253 Q CA 2.484 58.429 55.803 0.236 0.000 0.853 253 Q CB -0.232 28.598 28.738 0.154 0.000 0.907 253 Q HN 0.751 nan 8.270 nan 0.000 0.418 254 S N -0.862 114.910 115.700 0.119 0.000 2.515 254 S HA -0.051 4.420 4.470 0.003 0.000 0.231 254 S C 0.634 175.262 174.600 0.046 0.000 0.987 254 S CA 1.006 59.250 58.200 0.074 0.000 0.936 254 S CB -0.102 63.138 63.200 0.067 0.000 0.766 254 S HN 0.406 nan 8.310 nan 0.000 0.528 255 N N 0.939 119.672 118.700 0.055 0.000 2.321 255 N HA 0.288 5.030 4.740 0.003 0.000 0.242 255 N C 0.967 176.439 175.510 -0.063 0.000 1.141 255 N CA -0.231 52.820 53.050 0.002 0.000 0.864 255 N CB 0.356 38.841 38.487 -0.004 0.000 1.100 255 N HN 0.416 nan 8.380 nan 0.000 0.510 256 K N 0.920 121.249 120.400 -0.117 0.000 2.052 256 K HA -0.255 4.067 4.320 0.003 0.000 0.215 256 K C 0.658 176.998 176.600 -0.433 0.000 1.053 256 K CA 1.809 57.799 56.287 -0.495 0.000 0.934 256 K CB 0.100 32.395 32.500 -0.342 0.000 0.717 256 K HN 0.267 nan 8.250 nan 0.000 0.450 257 D N -0.287 119.986 120.400 -0.212 0.000 2.084 257 D HA -0.142 4.500 4.640 0.003 0.000 0.199 257 D C 2.247 178.490 176.300 -0.096 0.000 0.981 257 D CA 1.902 55.819 54.000 -0.138 0.000 0.841 257 D CB -0.286 40.464 40.800 -0.083 0.000 0.997 257 D HN 0.348 nan 8.370 nan 0.000 0.454 258 K N 1.228 121.585 120.400 -0.070 0.000 2.218 258 K HA -0.068 4.254 4.320 0.003 0.000 0.205 258 K C 2.029 178.609 176.600 -0.034 0.000 1.046 258 K CA 1.724 57.983 56.287 -0.046 0.000 0.933 258 K CB -0.916 31.560 32.500 -0.041 0.000 0.728 258 K HN 0.259 nan 8.250 nan 0.000 0.454 259 A N 0.418 123.213 122.820 -0.042 0.000 1.943 259 A HA 0.367 4.689 4.320 0.003 0.000 0.213 259 A C 2.747 180.403 177.584 0.120 0.000 1.181 259 A CA 1.479 53.535 52.037 0.033 0.000 0.653 259 A CB -0.570 18.453 19.000 0.038 0.000 0.833 259 A HN 0.966 nan 8.150 nan 0.000 0.451 260 I N -0.141 120.438 120.570 0.014 0.000 2.179 260 I HA 0.007 4.179 4.170 0.003 0.000 0.242 260 I C 2.502 178.641 176.117 0.037 0.000 1.088 260 I CA 2.694 64.011 61.300 0.028 0.000 1.357 260 I CB -1.968 35.997 38.000 -0.059 0.000 1.051 260 I HN 0.626 nan 8.210 nan 0.000 0.409 261 E N 0.173 120.380 120.200 0.011 0.000 2.515 261 E HA 0.301 4.653 4.350 0.003 0.000 0.201 261 E C 0.962 177.575 176.600 0.023 0.000 1.071 261 E CA 1.271 57.677 56.400 0.010 0.000 0.880 261 E CB -0.942 28.756 29.700 -0.004 0.000 0.828 261 E HN 0.831 nan 8.360 nan 0.000 0.540 266 E N 1.066 121.338 120.200 0.121 0.000 2.007 266 E HA -0.121 4.231 4.350 0.003 0.000 0.194 266 E C 2.110 178.778 176.600 0.113 0.000 0.999 266 E CA 2.335 58.792 56.400 0.095 0.000 0.811 266 E CB -1.436 28.294 29.700 0.048 0.000 0.762 266 E HN 0.445 nan 8.360 nan 0.000 0.450 267 V N -0.046 119.919 119.914 0.085 0.000 2.392 267 V HA -0.263 3.858 4.120 0.003 0.000 0.249 267 V C 2.432 178.681 176.094 0.258 0.000 1.059 267 V CA 2.109 64.446 62.300 0.063 0.000 1.051 267 V CB -0.866 30.845 31.823 -0.187 0.000 0.658 267 V HN 0.685 nan 8.190 nan 0.000 0.455 268 Y N 2.398 122.828 120.300 0.216 0.000 2.070 268 Y HA -0.326 4.226 4.550 0.003 0.000 0.280 268 Y C 2.640 178.699 175.900 0.265 0.000 1.148 268 Y CA 2.635 60.923 58.100 0.314 0.000 1.125 268 Y CB -0.864 37.727 38.460 0.220 0.000 0.975 268 Y HN 0.312 nan 8.280 nan 0.000 0.492 269 N N 0.118 118.887 118.700 0.115 0.000 2.223 269 N HA -0.203 4.538 4.740 0.003 0.000 0.185 269 N C 1.954 177.481 175.510 0.028 0.000 1.016 269 N CA 2.269 55.316 53.050 -0.004 0.000 0.863 269 N CB -1.151 37.402 38.487 0.110 0.000 0.983 269 N HN 0.595 nan 8.380 nan 0.000 0.429 270 R N -0.380 120.175 120.500 0.092 0.000 2.070 270 R HA -0.053 4.289 4.340 0.003 0.000 0.233 270 R C 2.174 178.533 176.300 0.098 0.000 1.137 270 R CA 1.875 58.030 56.100 0.093 0.000 0.945 270 R CB -1.678 28.625 30.300 0.004 0.000 0.845 270 R HN 0.770 nan 8.270 nan 0.000 0.430 271 Y N 0.006 120.370 120.300 0.107 0.000 2.314 271 Y HA -0.045 4.507 4.550 0.004 0.000 0.293 271 Y C 2.680 178.652 175.900 0.120 0.000 1.129 271 Y CA 1.348 59.548 58.100 0.167 0.000 1.201 271 Y CB 0.049 38.631 38.460 0.204 0.000 0.999 271 Y HN 0.083 nan 8.280 nan 0.000 0.541 272 M N 0.222 119.856 119.600 0.057 0.000 2.117 272 M HA -0.230 4.251 4.480 0.003 0.000 0.262 272 M C 2.201 178.554 176.300 0.088 0.000 1.065 272 M CA 1.549 56.826 55.300 -0.038 0.000 1.114 272 M CB -0.978 31.456 32.600 -0.277 0.000 1.361 272 M HN 0.201 nan 8.290 nan 0.000 0.408 273 K N -0.678 119.802 120.400 0.133 0.000 2.057 273 K HA -0.232 4.090 4.320 0.003 0.000 0.207 273 K C 2.150 179.020 176.600 0.449 0.000 1.049 273 K CA 1.479 57.884 56.287 0.196 0.000 0.931 273 K CB -0.324 32.220 32.500 0.073 0.000 0.714 273 K HN 0.308 nan 8.250 nan 0.000 0.440 274 Y N 1.395 121.935 120.300 0.400 0.000 2.089 274 Y HA -0.230 4.321 4.550 0.003 0.000 0.282 274 Y C 1.882 178.069 175.900 0.479 0.000 1.139 274 Y CA 1.713 60.105 58.100 0.487 0.000 1.123 274 Y CB -0.240 38.330 38.460 0.184 0.000 0.980 274 Y HN -0.032 nan 8.280 nan 0.000 0.493 275 L N -0.038 121.287 121.223 0.170 0.000 1.970 275 L HA -0.267 4.075 4.340 0.003 0.000 0.212 275 L C 2.686 179.593 176.870 0.062 0.000 1.071 275 L CA 1.365 56.237 54.840 0.054 0.000 0.751 275 L CB -0.718 41.423 42.059 0.136 0.000 0.889 275 L HN 0.175 nan 8.230 nan 0.000 0.432 276 R N 0.535 121.086 120.500 0.086 0.000 2.117 276 R HA -0.121 4.221 4.340 0.003 0.000 0.243 276 R C 2.251 178.558 176.300 0.012 0.000 1.143 276 R CA 1.430 57.556 56.100 0.043 0.000 0.968 276 R CB -1.649 28.663 30.300 0.021 0.000 0.863 276 R HN 0.491 nan 8.270 nan 0.000 0.444 277 G N 0.501 109.349 108.800 0.081 0.000 2.433 277 G HA2 -0.262 3.699 3.960 0.003 0.000 0.216 277 G HA3 -0.262 3.699 3.960 0.003 0.000 0.216 277 G C 1.717 176.503 174.900 -0.189 0.000 1.186 277 G CA 1.040 46.041 45.100 -0.166 0.000 0.779 277 G HN 0.354 nan 8.290 nan 0.000 0.543 278 C N 0.141 119.529 119.300 0.147 0.000 2.413 278 C HA -0.014 4.448 4.460 0.003 0.000 0.276 278 C C 2.644 177.797 174.990 0.271 0.000 1.236 278 C CA 1.058 60.234 59.018 0.264 0.000 1.735 278 C CB -0.865 26.950 27.740 0.125 0.000 2.031 278 C HN 0.662 nan 8.230 nan 0.000 0.474 279 E N 0.086 120.342 120.200 0.094 0.000 2.070 279 E HA -0.320 4.032 4.350 0.003 0.000 0.197 279 E C 1.917 178.553 176.600 0.060 0.000 1.004 279 E CA 1.915 58.352 56.400 0.062 0.000 0.805 279 E CB -0.304 29.404 29.700 0.013 0.000 0.744 279 E HN 0.832 nan 8.360 nan 0.000 0.451 280 H N -0.981 118.006 119.070 -0.139 0.000 2.290 280 H HA -0.182 4.375 4.556 0.003 0.000 0.298 280 H C 1.660 176.815 175.328 -0.288 0.000 1.087 280 H CA 2.418 58.289 56.048 -0.295 0.000 1.291 280 H CB -0.341 29.092 29.762 -0.547 0.000 1.369 280 H HN 0.263 nan 8.280 nan 0.000 0.492 281 Y N -1.507 118.741 120.300 -0.085 0.000 2.395 281 Y HA -0.049 4.504 4.550 0.005 0.000 0.293 281 Y C 1.963 177.786 175.900 -0.129 0.000 1.123 281 Y CA 0.401 58.408 58.100 -0.155 0.000 1.227 281 Y CB -0.112 38.255 38.460 -0.156 0.000 1.012 281 Y HN 0.180 nan 8.280 nan 0.000 0.552 282 F N -0.063 119.906 119.950 0.032 0.000 2.113 282 F HA -0.228 4.301 4.527 0.004 0.000 0.297 282 F C 2.400 178.185 175.800 -0.025 0.000 1.103 282 F CA 1.814 59.827 58.000 0.022 0.000 1.248 282 F CB -0.873 38.137 39.000 0.016 0.000 0.999 282 F HN -0.106 nan 8.300 nan 0.000 0.475 283 T N -0.828 113.779 114.554 0.088 0.000 2.684 283 T HA -0.252 4.100 4.350 0.003 0.000 0.267 283 T C 1.305 175.948 174.700 -0.096 0.000 1.036 283 T CA 1.946 64.025 62.100 -0.035 0.000 1.148 283 T CB -0.553 68.252 68.868 -0.105 0.000 0.863 283 T HN 0.149 nan 8.240 nan 0.000 0.436 284 D N 0.543 120.823 120.400 -0.200 0.000 2.378 284 D HA -0.003 4.639 4.640 0.003 0.000 0.222 284 D C 0.601 176.864 176.300 -0.062 0.000 0.980 284 D CA 0.393 54.287 54.000 -0.177 0.000 0.907 284 D CB -0.129 40.508 40.800 -0.273 0.000 0.899 284 D HN 0.485 nan 8.370 nan 0.000 0.527 285 E N -1.786 118.404 120.200 -0.015 0.000 2.694 285 E HA -0.234 4.118 4.350 0.003 0.000 0.272 285 E C 0.460 177.096 176.600 0.059 0.000 1.040 285 E CA 0.068 56.483 56.400 0.024 0.000 0.809 285 E CB -0.663 29.034 29.700 -0.006 0.000 1.389 285 E HN 0.320 nan 8.360 nan 0.000 0.413 286 M N -0.718 118.926 119.600 0.073 0.000 2.492 286 M HA 0.228 4.710 4.480 0.003 0.000 0.255 286 M C 0.735 177.093 176.300 0.096 0.000 1.139 286 M CA 0.775 56.154 55.300 0.131 0.000 1.096 286 M CB 0.146 32.823 32.600 0.128 0.000 1.360 286 M HN 0.114 nan 8.290 nan 0.000 0.480 287 L N -0.657 120.480 121.223 -0.143 0.000 2.323 287 L HA 0.557 4.899 4.340 0.003 0.000 0.265 287 L C -0.650 175.884 176.870 -0.561 0.000 1.012 287 L CA -0.706 53.828 54.840 -0.509 0.000 0.820 287 L CB 2.140 43.593 42.059 -1.009 0.000 1.334 287 L HN -0.086 nan 8.230 nan 0.000 0.427 288 D N -0.648 119.450 120.400 -0.503 0.000 2.664 288 D HA 0.492 5.134 4.640 0.003 0.000 0.292 288 D C -1.929 174.451 176.300 0.132 0.000 1.214 288 D CA -0.216 53.719 54.000 -0.108 0.000 0.932 288 D CB 2.514 43.303 40.800 -0.019 0.000 1.420 288 D HN 0.524 nan 8.370 nan 0.000 0.471 289 C N 1.034 120.527 119.300 0.321 0.000 2.551 289 C HA 0.806 5.268 4.460 0.003 0.000 0.332 289 C C -1.241 173.839 174.990 0.151 0.000 1.139 289 C CA -0.203 59.004 59.018 0.315 0.000 1.328 289 C CB 0.163 28.222 27.740 0.532 0.000 1.903 289 C HN 0.435 nan 8.230 nan 0.000 0.459 290 S N 4.888 120.620 115.700 0.054 0.000 2.473 290 S HA 0.608 5.080 4.470 0.003 0.000 0.307 290 S C -0.875 173.688 174.600 -0.061 0.000 1.094 290 S CA -0.431 57.761 58.200 -0.013 0.000 1.070 290 S CB 1.548 64.716 63.200 -0.054 0.000 1.019 290 S HN 0.799 nan 8.310 nan 0.000 0.480 291 L N 4.482 125.656 121.223 -0.082 0.000 2.277 291 L HA 0.549 4.891 4.340 0.003 0.000 0.284 291 L C -1.292 175.489 176.870 -0.148 0.000 1.028 291 L CA -0.489 54.280 54.840 -0.119 0.000 0.835 291 L CB 0.493 42.465 42.059 -0.144 0.000 1.215 291 L HN 0.399 nan 8.230 nan 0.000 0.425 292 V N 3.126 122.934 119.914 -0.176 0.000 2.483 292 V HA 0.472 4.594 4.120 0.003 0.000 0.295 292 V C 0.243 176.112 176.094 -0.375 0.000 1.035 292 V CA -0.478 61.635 62.300 -0.313 0.000 0.896 292 V CB 1.821 33.419 31.823 -0.374 0.000 0.986 292 V HN 0.678 nan 8.190 nan 0.000 0.447 293 T N 4.216 118.492 114.554 -0.464 0.000 2.824 293 T HA 0.661 5.013 4.350 0.003 0.000 0.280 293 T C -1.144 173.222 174.700 -0.557 0.000 0.995 293 T CA -0.195 61.700 62.100 -0.342 0.000 1.009 293 T CB 0.824 69.579 68.868 -0.190 0.000 0.955 293 T HN 0.466 nan 8.240 nan 0.000 0.452 294 Y N 2.096 122.289 120.300 -0.179 0.000 2.338 294 Y HA 0.549 5.101 4.550 0.003 0.000 0.333 294 Y C -0.294 175.594 175.900 -0.019 0.000 0.968 294 Y CA -1.085 56.862 58.100 -0.255 0.000 1.123 294 Y CB 1.093 39.031 38.460 -0.870 0.000 1.165 294 Y HN 0.361 nan 8.280 nan 0.000 0.452 295 L N 4.260 125.657 121.223 0.290 0.000 2.313 295 L HA 0.521 4.863 4.340 0.003 0.000 0.283 295 L C -0.189 176.920 176.870 0.399 0.000 1.013 295 L CA -1.012 53.991 54.840 0.272 0.000 0.816 295 L CB 1.505 43.639 42.059 0.124 0.000 1.236 295 L HN 0.522 nan 8.230 nan 0.000 0.419 296 K N 3.081 123.649 120.400 0.281 0.000 2.319 296 K HA 0.132 4.454 4.320 0.003 0.000 0.265 296 K C -1.507 175.133 176.600 0.068 0.000 1.000 296 K CA -1.434 54.896 56.287 0.071 0.000 0.943 296 K CB 0.828 33.200 32.500 -0.214 0.000 0.950 296 K HN 0.252 nan 8.250 nan 0.000 0.485 297 P HA -0.179 nan 4.420 nan 0.000 0.217 297 P C 0.798 178.115 177.300 0.028 0.000 1.151 297 P CA 1.247 64.385 63.100 0.065 0.000 0.849 297 P CB 0.140 31.885 31.700 0.075 0.000 0.787 298 G N -1.547 107.251 108.800 -0.003 0.000 3.314 298 G HA2 0.346 4.308 3.960 0.003 0.000 0.238 298 G HA3 0.346 4.308 3.960 0.003 0.000 0.238 298 G C 0.503 175.398 174.900 -0.008 0.000 1.184 298 G CA 0.188 45.282 45.100 -0.010 0.000 0.806 298 G HN 0.403 nan 8.290 nan 0.000 0.536 299 A N -0.020 122.804 122.820 0.006 0.000 2.409 299 A HA 0.712 5.034 4.320 0.003 0.000 0.246 299 A C 0.937 178.526 177.584 0.008 0.000 1.099 299 A CA 0.446 52.489 52.037 0.011 0.000 0.789 299 A CB 0.304 19.323 19.000 0.032 0.000 1.053 299 A HN 0.881 nan 8.150 nan 0.000 0.503 300 A N 0.000 122.823 122.820 0.005 0.000 2.254 300 A HA 0.000 4.322 4.320 0.003 0.000 0.244 300 A CA 0.000 52.040 52.037 0.005 0.000 0.836 300 A CB 0.000 19.002 19.000 0.002 0.000 0.831 300 A HN 0.000 nan 8.150 nan 0.000 0.486