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 2e5w_1_D DATA FIRST_RESID 4 DATA SEQUENCE MEFIEWYPRG YGVAFKVKRK ILEEQSEYQK IEVYETEGFG KLLAIDGTVQ DATA SEQUENCE LVTEGEKSYH EPLVHPAMLA HPNPRRVLII GGGDGGAIRE VLKHEEVEEV DATA SEQUENCE IMVEIDKKVI EISAKYIGID GGILEKMLSD KHEKGKLIIG DGVKFIEENS DATA SEQUENCE GFDVIIVDSX XXXXXXXMLF SEEFYKNAYR ALNDPGIYVT QAGSVYLFTD DATA SEQUENCE EFLTAYRKMR KVFDKVYYYS FPVIGYASPW AFLVGVKGSI DFMKVDAEKG DATA SEQUENCE KKLGLEYYDP DKHETLFQMP RYIVQML 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.351 176.300 0.085 0.000 1.140 4 M CA 0.000 55.352 55.300 0.088 0.000 0.988 4 M CB 0.000 32.672 32.600 0.121 0.000 1.302 5 E N 1.039 121.283 120.200 0.073 0.000 2.292 5 E HA 0.577 4.924 4.350 -0.005 0.000 0.272 5 E C -2.004 174.619 176.600 0.038 0.000 0.881 5 E CA -0.630 55.803 56.400 0.056 0.000 0.754 5 E CB 3.319 33.031 29.700 0.020 0.000 1.201 5 E HN 0.439 nan 8.360 nan 0.000 0.425 6 F N 4.018 123.898 119.950 -0.116 0.000 2.444 6 F HA 0.602 5.127 4.527 -0.004 0.000 0.342 6 F C -1.315 174.388 175.800 -0.162 0.000 1.121 6 F CA -0.596 57.282 58.000 -0.205 0.000 0.997 6 F CB 0.628 39.378 39.000 -0.416 0.000 1.130 6 F HN 0.332 nan 8.300 nan 0.000 0.454 7 I N 5.285 125.399 120.570 -0.761 0.000 2.533 7 I HA 0.295 4.462 4.170 -0.005 0.000 0.290 7 I C -1.050 174.566 176.117 -0.836 0.000 1.056 7 I CA -0.765 60.135 61.300 -0.667 0.000 1.057 7 I CB 2.194 39.768 38.000 -0.711 0.000 1.240 7 I HN 0.562 nan 8.210 nan 0.000 0.423 8 E N 5.608 125.503 120.200 -0.509 0.000 2.133 8 E HA 0.319 4.666 4.350 -0.005 0.000 0.274 8 E C -1.726 174.672 176.600 -0.338 0.000 0.930 8 E CA -0.640 55.579 56.400 -0.302 0.000 0.770 8 E CB 1.117 30.841 29.700 0.040 0.000 1.104 8 E HN 0.402 nan 8.360 nan 0.000 0.403 9 W N 3.548 124.807 121.300 -0.068 0.000 2.365 9 W HA 0.335 4.993 4.660 -0.003 0.000 0.316 9 W C -0.463 176.057 176.519 0.002 0.000 1.164 9 W CA -0.422 56.938 57.345 0.025 0.000 1.204 9 W CB 0.720 30.166 29.460 -0.022 0.000 1.213 9 W HN 0.509 nan 8.180 nan 0.000 0.539 10 Y N 1.812 122.315 120.300 0.339 0.000 2.650 10 Y HA 0.471 5.018 4.550 -0.005 0.000 0.331 10 Y C -1.694 174.310 175.900 0.173 0.000 1.082 10 Y CA -2.714 55.531 58.100 0.243 0.000 1.171 10 Y CB -0.052 38.528 38.460 0.199 0.000 1.326 10 Y HN 0.134 nan 8.280 nan 0.000 0.513 11 P HA 0.084 nan 4.420 nan 0.000 0.267 11 P C -0.572 176.793 177.300 0.110 0.000 1.201 11 P CA 0.761 63.922 63.100 0.101 0.000 0.775 11 P CB 0.331 32.022 31.700 -0.016 0.000 0.854 12 R N 1.154 121.698 120.500 0.073 0.000 3.951 12 R HA -0.187 4.150 4.340 -0.005 0.000 0.352 12 R C 1.000 177.366 176.300 0.110 0.000 1.178 12 R CA 0.575 56.712 56.100 0.061 0.000 0.949 12 R CB -2.677 27.640 30.300 0.029 0.000 1.452 12 R HN 0.935 nan 8.270 nan 0.000 0.540 13 G N -0.046 108.845 108.800 0.151 0.000 2.176 13 G HA2 -0.386 3.571 3.960 -0.005 0.000 0.252 13 G HA3 -0.386 3.571 3.960 -0.005 0.000 0.252 13 G C -0.255 174.897 174.900 0.420 0.000 1.024 13 G CA 0.542 45.748 45.100 0.177 0.000 0.755 13 G HN 0.496 nan 8.290 nan 0.000 0.507 14 Y N 0.765 121.262 120.300 0.329 0.000 2.323 14 Y HA 0.581 5.128 4.550 -0.005 0.000 0.331 14 Y C 0.621 176.708 175.900 0.312 0.000 1.092 14 Y CA -0.036 58.215 58.100 0.252 0.000 1.150 14 Y CB 1.572 40.074 38.460 0.071 0.000 1.200 14 Y HN 0.402 nan 8.280 nan 0.000 0.472 15 G N 3.704 112.116 108.800 -0.646 0.000 2.571 15 G HA2 0.553 4.510 3.960 -0.005 0.000 0.304 15 G HA3 0.553 4.510 3.960 -0.005 0.000 0.304 15 G C -2.156 172.241 174.900 -0.839 0.000 1.314 15 G CA -0.808 43.788 45.100 -0.841 0.000 0.975 15 G HN 0.581 nan 8.290 nan 0.000 0.485 16 V N 1.028 120.652 119.914 -0.483 0.000 2.347 16 V HA 0.708 4.825 4.120 -0.005 0.000 0.280 16 V C 0.397 176.238 176.094 -0.423 0.000 1.021 16 V CA -0.493 61.587 62.300 -0.367 0.000 0.847 16 V CB 0.899 32.705 31.823 -0.027 0.000 0.990 16 V HN 1.103 nan 8.190 nan 0.000 0.444 17 A N 5.198 127.685 122.820 -0.555 0.000 2.355 17 A HA 0.963 5.280 4.320 -0.005 0.000 0.324 17 A C -1.298 175.917 177.584 -0.615 0.000 1.117 17 A CA -0.396 51.377 52.037 -0.440 0.000 0.785 17 A CB 1.125 19.916 19.000 -0.349 0.000 1.254 17 A HN 0.615 nan 8.150 nan 0.000 0.453 18 F N 1.595 121.510 119.950 -0.059 0.000 2.562 18 F HA 0.345 4.869 4.527 -0.005 0.000 0.319 18 F C 0.374 176.179 175.800 0.008 0.000 1.154 18 F CA -0.646 57.325 58.000 -0.048 0.000 0.931 18 F CB 2.174 41.113 39.000 -0.101 0.000 1.198 18 F HN 0.408 nan 8.300 nan 0.000 0.444 19 K N 3.401 123.925 120.400 0.207 0.000 2.412 19 K HA 0.449 4.766 4.320 -0.005 0.000 0.281 19 K C -0.405 176.299 176.600 0.173 0.000 1.027 19 K CA -0.224 56.154 56.287 0.152 0.000 0.989 19 K CB 1.360 33.938 32.500 0.130 0.000 0.935 19 K HN 0.508 nan 8.250 nan 0.000 0.475 20 V N -0.099 119.898 119.914 0.139 0.000 2.628 20 V HA 0.326 4.443 4.120 -0.005 0.000 0.306 20 V C 0.908 177.083 176.094 0.134 0.000 1.045 20 V CA -0.918 61.466 62.300 0.140 0.000 0.905 20 V CB 1.931 33.843 31.823 0.148 0.000 0.997 20 V HN 0.656 nan 8.190 nan 0.000 0.436 21 K N 2.202 122.677 120.400 0.124 0.000 2.044 21 K HA 0.159 4.476 4.320 -0.005 0.000 0.204 21 K C 0.672 177.335 176.600 0.106 0.000 1.049 21 K CA 1.510 57.857 56.287 0.100 0.000 0.945 21 K CB 0.106 32.654 32.500 0.081 0.000 0.724 21 K HN 0.902 nan 8.250 nan 0.000 0.440 22 R N -0.344 120.234 120.500 0.129 0.000 2.741 22 R HA 0.258 4.595 4.340 -0.005 0.000 0.276 22 R C -1.779 174.594 176.300 0.122 0.000 1.028 22 R CA -0.977 55.192 56.100 0.115 0.000 0.865 22 R CB 0.842 31.180 30.300 0.063 0.000 1.268 22 R HN -0.227 nan 8.270 nan 0.000 0.475 23 K N 1.619 122.038 120.400 0.031 0.000 2.253 23 K HA 0.327 4.644 4.320 -0.005 0.000 0.277 23 K C 0.376 176.869 176.600 -0.179 0.000 1.053 23 K CA -0.487 55.678 56.287 -0.203 0.000 0.892 23 K CB 0.891 33.228 32.500 -0.271 0.000 1.102 23 K HN 0.619 nan 8.250 nan 0.000 0.469 24 I N 3.773 124.222 120.570 -0.203 0.000 2.584 24 I HA -0.032 4.135 4.170 -0.005 0.000 0.255 24 I C 0.240 176.221 176.117 -0.227 0.000 1.145 24 I CA 0.339 61.554 61.300 -0.142 0.000 1.462 24 I CB 0.153 38.109 38.000 -0.074 0.000 1.102 24 I HN 0.458 nan 8.210 nan 0.000 0.433 25 L N 0.007 121.031 121.223 -0.331 0.000 2.612 25 L HA 0.450 4.787 4.340 -0.005 0.000 0.256 25 L C -1.369 175.314 176.870 -0.312 0.000 0.949 25 L CA -0.303 54.323 54.840 -0.356 0.000 0.867 25 L CB 2.024 43.728 42.059 -0.592 0.000 1.417 25 L HN 0.045 nan 8.230 nan 0.000 0.414 26 E N 3.164 123.230 120.200 -0.224 0.000 2.294 26 E HA 0.437 4.784 4.350 -0.005 0.000 0.272 26 E C -1.840 174.695 176.600 -0.109 0.000 0.896 26 E CA -0.376 55.931 56.400 -0.155 0.000 0.802 26 E CB 1.421 31.051 29.700 -0.117 0.000 1.267 26 E HN 0.701 nan 8.360 nan 0.000 0.406 27 E N 3.566 123.713 120.200 -0.087 0.000 2.272 27 E HA 0.193 4.540 4.350 -0.005 0.000 0.269 27 E C -1.459 175.126 176.600 -0.025 0.000 0.877 27 E CA -0.789 55.578 56.400 -0.055 0.000 0.755 27 E CB 1.792 31.457 29.700 -0.059 0.000 1.192 27 E HN 0.323 nan 8.360 nan 0.000 0.422 28 Q N 2.756 122.548 119.800 -0.014 0.000 2.398 28 Q HA 0.258 4.596 4.340 -0.005 0.000 0.251 28 Q C -0.742 175.258 176.000 0.001 0.000 0.999 28 Q CA -0.323 55.478 55.803 -0.003 0.000 0.874 28 Q CB 1.094 29.828 28.738 -0.006 0.000 1.215 28 Q HN 0.532 nan 8.270 nan 0.000 0.470 29 S N 2.670 118.381 115.700 0.019 0.000 2.632 29 S HA 0.217 4.685 4.470 -0.005 0.000 0.267 29 S C 0.630 175.219 174.600 -0.018 0.000 1.193 29 S CA -0.222 57.993 58.200 0.025 0.000 1.003 29 S CB 0.492 63.744 63.200 0.086 0.000 1.073 29 S HN 0.712 nan 8.310 nan 0.000 0.553 30 E N -0.525 119.624 120.200 -0.085 0.000 2.427 30 E HA -0.026 4.321 4.350 -0.005 0.000 0.196 30 E C 0.781 177.168 176.600 -0.355 0.000 1.028 30 E CA 0.826 57.071 56.400 -0.259 0.000 0.864 30 E CB -0.174 29.286 29.700 -0.400 0.000 0.813 30 E HN 0.750 nan 8.360 nan 0.000 0.514 31 Y N 0.299 120.601 120.300 0.002 0.000 2.558 31 Y HA 0.112 4.659 4.550 -0.005 0.000 0.273 31 Y C 1.176 177.077 175.900 0.001 0.000 1.100 31 Y CA 0.044 58.145 58.100 0.001 0.000 1.276 31 Y CB 0.740 39.201 38.460 0.002 0.000 1.196 31 Y HN -0.063 nan 8.280 nan 0.000 0.527 32 Q N -0.758 119.134 119.800 0.153 0.000 2.756 32 Q HA 0.226 4.563 4.340 -0.005 0.000 0.295 32 Q C -1.587 174.448 176.000 0.059 0.000 0.903 32 Q CA -1.120 54.737 55.803 0.090 0.000 0.768 32 Q CB 1.867 30.658 28.738 0.087 0.000 1.472 32 Q HN -0.018 nan 8.270 nan 0.000 0.416 33 K N 1.590 122.017 120.400 0.046 0.000 2.258 33 K HA 0.477 4.795 4.320 -0.005 0.000 0.284 33 K C -1.032 175.589 176.600 0.034 0.000 1.051 33 K CA -0.304 56.004 56.287 0.034 0.000 0.923 33 K CB 0.481 33.004 32.500 0.039 0.000 1.046 33 K HN 0.561 nan 8.250 nan 0.000 0.474 34 I N 3.977 124.554 120.570 0.011 0.000 2.406 34 I HA 0.270 4.437 4.170 -0.005 0.000 0.290 34 I C -0.431 175.659 176.117 -0.046 0.000 0.999 34 I CA -0.608 60.690 61.300 -0.004 0.000 1.124 34 I CB 1.849 39.843 38.000 -0.011 0.000 1.289 34 I HN 0.597 nan 8.210 nan 0.000 0.441 35 E N 4.886 125.062 120.200 -0.039 0.000 2.343 35 E HA 0.707 5.054 4.350 -0.005 0.000 0.270 35 E C -1.485 175.024 176.600 -0.152 0.000 0.895 35 E CA -0.895 55.427 56.400 -0.131 0.000 0.767 35 E CB 3.468 33.121 29.700 -0.079 0.000 1.248 35 E HN 0.199 nan 8.360 nan 0.000 0.440 36 V N 2.404 122.137 119.914 -0.301 0.000 2.577 36 V HA 0.400 4.517 4.120 -0.005 0.000 0.303 36 V C -1.448 174.473 176.094 -0.289 0.000 1.042 36 V CA -0.784 61.396 62.300 -0.201 0.000 0.872 36 V CB 0.784 32.495 31.823 -0.186 0.000 0.998 36 V HN 0.573 nan 8.190 nan 0.000 0.423 37 Y N 1.554 121.780 120.300 -0.125 0.000 2.549 37 Y HA 0.673 5.220 4.550 -0.005 0.000 0.339 37 Y C 0.125 175.982 175.900 -0.071 0.000 1.053 37 Y CA -1.165 56.882 58.100 -0.089 0.000 1.105 37 Y CB 1.728 40.120 38.460 -0.113 0.000 1.258 37 Y HN 0.610 nan 8.280 nan 0.000 0.478 38 E N 1.447 121.734 120.200 0.145 0.000 2.073 38 E HA 0.271 4.618 4.350 -0.005 0.000 0.269 38 E C -0.585 176.075 176.600 0.100 0.000 0.917 38 E CA -0.569 55.883 56.400 0.088 0.000 0.757 38 E CB 0.442 30.185 29.700 0.072 0.000 1.111 38 E HN 0.623 nan 8.360 nan 0.000 0.410 39 T N 0.797 115.393 114.554 0.070 0.000 2.788 39 T HA 0.213 4.560 4.350 -0.005 0.000 0.287 39 T C 0.965 175.738 174.700 0.122 0.000 1.007 39 T CA -0.369 61.791 62.100 0.100 0.000 1.005 39 T CB 1.093 70.015 68.868 0.090 0.000 1.012 39 T HN 0.523 nan 8.240 nan 0.000 0.530 40 E N 0.783 121.078 120.200 0.159 0.000 2.158 40 E HA 0.097 4.444 4.350 -0.005 0.000 0.191 40 E C 1.675 178.329 176.600 0.090 0.000 0.982 40 E CA 0.697 57.169 56.400 0.120 0.000 0.823 40 E CB -0.151 29.622 29.700 0.122 0.000 0.766 40 E HN 0.925 nan 8.360 nan 0.000 0.468 41 G N -1.119 107.763 108.800 0.136 0.000 4.008 41 G HA2 0.098 4.055 3.960 -0.005 0.000 0.278 41 G HA3 0.098 4.055 3.960 -0.005 0.000 0.278 41 G C 0.146 174.832 174.900 -0.356 0.000 1.021 41 G CA -0.312 44.736 45.100 -0.087 0.000 0.833 41 G HN 0.043 nan 8.290 nan 0.000 0.454 42 F N 0.948 120.923 119.950 0.041 0.000 2.791 42 F HA 0.461 4.986 4.527 -0.004 0.000 0.316 42 F C 1.482 177.247 175.800 -0.058 0.000 1.134 42 F CA -0.162 57.836 58.000 -0.002 0.000 1.222 42 F CB 0.969 39.949 39.000 -0.034 0.000 1.034 42 F HN 0.331 nan 8.300 nan 0.000 0.516 43 G N 1.241 110.083 108.800 0.069 0.000 2.528 43 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.262 43 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.262 43 G C -0.135 174.776 174.900 0.019 0.000 1.200 43 G CA -0.592 44.529 45.100 0.036 0.000 0.951 43 G HN 0.205 nan 8.290 nan 0.000 0.566 44 K N -0.087 120.315 120.400 0.003 0.000 2.143 44 K HA 0.632 4.949 4.320 -0.005 0.000 0.272 44 K C -0.247 176.305 176.600 -0.080 0.000 1.001 44 K CA -0.524 55.755 56.287 -0.013 0.000 0.915 44 K CB 2.012 34.521 32.500 0.015 0.000 1.047 44 K HN 0.524 nan 8.250 nan 0.000 0.458 45 L N 4.470 125.624 121.223 -0.115 0.000 2.305 45 L HA 0.351 4.688 4.340 -0.005 0.000 0.284 45 L C -1.331 175.459 176.870 -0.132 0.000 1.013 45 L CA -1.131 53.567 54.840 -0.237 0.000 0.819 45 L CB 0.905 42.678 42.059 -0.475 0.000 1.227 45 L HN 0.489 nan 8.230 nan 0.000 0.417 46 L N 5.878 127.027 121.223 -0.123 0.000 2.264 46 L HA 0.757 5.094 4.340 -0.005 0.000 0.289 46 L C -0.387 176.437 176.870 -0.077 0.000 1.044 46 L CA 0.098 54.901 54.840 -0.062 0.000 0.807 46 L CB 1.196 43.240 42.059 -0.024 0.000 1.192 46 L HN 0.679 nan 8.230 nan 0.000 0.425 47 A N 6.501 129.306 122.820 -0.024 0.000 2.355 47 A HA 0.804 5.121 4.320 -0.005 0.000 0.317 47 A C -0.888 176.737 177.584 0.069 0.000 1.094 47 A CA -0.496 51.557 52.037 0.026 0.000 0.764 47 A CB 0.793 19.864 19.000 0.118 0.000 1.230 47 A HN 0.680 nan 8.150 nan 0.000 0.448 48 I N 1.946 122.556 120.570 0.067 0.000 2.410 48 I HA 0.273 4.440 4.170 -0.005 0.000 0.286 48 I C -0.625 175.530 176.117 0.065 0.000 1.009 48 I CA -0.426 60.907 61.300 0.054 0.000 1.111 48 I CB 1.616 39.632 38.000 0.026 0.000 1.262 48 I HN 0.700 nan 8.210 nan 0.000 0.443 49 D N 5.423 125.866 120.400 0.071 0.000 2.708 49 D HA -0.197 4.441 4.640 -0.005 0.000 0.236 49 D C 1.181 177.530 176.300 0.082 0.000 1.146 49 D CA 1.655 55.694 54.000 0.065 0.000 0.662 49 D CB -0.810 40.013 40.800 0.038 0.000 1.059 49 D HN 1.158 nan 8.370 nan 0.000 0.428 50 G N -0.941 107.948 108.800 0.148 0.000 2.184 50 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.264 50 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.264 50 G C 0.476 175.507 174.900 0.218 0.000 0.975 50 G CA 1.243 46.454 45.100 0.185 0.000 0.642 50 G HN 1.088 nan 8.290 nan 0.000 0.536 51 T N -1.883 112.765 114.554 0.157 0.000 2.895 51 T HA 0.673 5.020 4.350 -0.005 0.000 0.283 51 T C 0.158 174.928 174.700 0.116 0.000 1.014 51 T CA -0.334 61.826 62.100 0.100 0.000 1.037 51 T CB 2.490 71.340 68.868 -0.030 0.000 1.006 51 T HN 0.779 nan 8.240 nan 0.000 0.468 52 V N 3.759 123.742 119.914 0.115 0.000 2.479 52 V HA 0.140 4.257 4.120 -0.005 0.000 0.281 52 V C 1.407 177.521 176.094 0.032 0.000 1.031 52 V CA -0.090 62.239 62.300 0.048 0.000 1.038 52 V CB 0.669 32.578 31.823 0.143 0.000 0.981 52 V HN 1.024 nan 8.190 nan 0.000 0.478 53 Q N 4.800 124.604 119.800 0.007 0.000 2.165 53 Q HA 0.234 4.572 4.340 -0.005 0.000 0.197 53 Q C -0.054 175.987 176.000 0.068 0.000 0.952 53 Q CA 1.074 56.895 55.803 0.030 0.000 0.848 53 Q CB 0.302 29.051 28.738 0.018 0.000 0.931 53 Q HN 0.805 nan 8.270 nan 0.000 0.470 54 L N -3.748 117.462 121.223 -0.021 0.000 3.002 54 L HA 0.593 4.931 4.340 -0.005 0.000 0.267 54 L C -1.374 175.395 176.870 -0.169 0.000 0.997 54 L CA -1.350 53.430 54.840 -0.101 0.000 0.961 54 L CB 1.207 43.266 42.059 -0.000 0.000 1.502 54 L HN -0.187 nan 8.230 nan 0.000 0.408 55 V N -2.445 117.353 119.914 -0.193 0.000 2.540 55 V HA 0.641 4.758 4.120 -0.005 0.000 0.302 55 V C 1.207 177.267 176.094 -0.056 0.000 1.035 55 V CA 0.339 62.519 62.300 -0.201 0.000 0.873 55 V CB 0.975 32.605 31.823 -0.321 0.000 0.992 55 V HN 1.182 nan 8.190 nan 0.000 0.428 56 T N 0.181 114.723 114.554 -0.019 0.000 2.849 56 T HA -0.080 4.267 4.350 -0.005 0.000 0.270 56 T C 0.598 175.332 174.700 0.057 0.000 1.066 56 T CA 1.436 63.551 62.100 0.026 0.000 1.130 56 T CB -0.369 68.514 68.868 0.025 0.000 0.864 56 T HN 0.794 nan 8.240 nan 0.000 0.481 57 E N 0.921 121.169 120.200 0.081 0.000 2.136 57 E HA 0.505 4.852 4.350 -0.005 0.000 0.246 57 E C 0.733 177.446 176.600 0.188 0.000 1.017 57 E CA -0.152 56.316 56.400 0.113 0.000 0.883 57 E CB 0.340 30.081 29.700 0.068 0.000 1.199 57 E HN 0.585 nan 8.360 nan 0.000 0.447 58 G N 2.884 111.767 108.800 0.138 0.000 2.738 58 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.195 58 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.195 58 G C 0.923 175.763 174.900 -0.100 0.000 1.001 58 G CA 0.038 45.189 45.100 0.086 0.000 0.759 58 G HN 0.481 nan 8.290 nan 0.000 0.494 59 E N 1.813 121.987 120.200 -0.044 0.000 2.267 59 E HA -0.021 4.326 4.350 -0.005 0.000 0.197 59 E C 1.856 178.424 176.600 -0.053 0.000 0.998 59 E CA 1.537 57.902 56.400 -0.057 0.000 0.830 59 E CB -0.301 29.466 29.700 0.111 0.000 0.751 59 E HN 0.503 nan 8.360 nan 0.000 0.491 60 K N 0.671 121.037 120.400 -0.057 0.000 2.283 60 K HA -0.050 4.267 4.320 -0.005 0.000 0.202 60 K C 2.122 178.495 176.600 -0.379 0.000 1.048 60 K CA 1.165 57.420 56.287 -0.052 0.000 0.948 60 K CB -0.137 32.465 32.500 0.170 0.000 0.742 60 K HN 0.329 nan 8.250 nan 0.000 0.458 61 S N -0.057 115.145 115.700 -0.829 0.000 2.469 61 S HA -0.180 4.288 4.470 -0.005 0.000 0.238 61 S C 1.775 176.243 174.600 -0.220 0.000 0.998 61 S CA 0.697 58.451 58.200 -0.744 0.000 0.957 61 S CB -0.249 62.569 63.200 -0.636 0.000 0.764 61 S HN 0.445 nan 8.310 nan 0.000 0.514 62 Y N 1.415 121.473 120.300 -0.403 0.000 2.422 62 Y HA 0.293 4.840 4.550 -0.004 0.000 0.291 62 Y C 2.023 177.738 175.900 -0.309 0.000 1.144 62 Y CA 0.801 58.691 58.100 -0.350 0.000 1.208 62 Y CB -0.576 37.512 38.460 -0.620 0.000 1.195 62 Y HN 0.324 nan 8.280 nan 0.000 0.535 63 H N 0.072 118.940 119.070 -0.337 0.000 2.423 63 H HA -0.068 4.485 4.556 -0.005 0.000 0.297 63 H C 1.889 176.987 175.328 -0.383 0.000 1.075 63 H CA 1.692 57.495 56.048 -0.409 0.000 1.342 63 H CB 0.187 29.836 29.762 -0.189 0.000 1.395 63 H HN 0.451 nan 8.280 nan 0.000 0.530 64 E N 0.469 120.565 120.200 -0.173 0.000 2.028 64 E HA -0.114 4.233 4.350 -0.005 0.000 0.191 64 E C -0.573 175.818 176.600 -0.348 0.000 0.988 64 E CA 1.045 57.392 56.400 -0.088 0.000 0.799 64 E CB -0.831 28.945 29.700 0.127 0.000 0.755 64 E HN 0.509 nan 8.360 nan 0.000 0.447 65 P HA -0.133 nan 4.420 nan 0.000 0.223 65 P C 1.643 178.488 177.300 -0.758 0.000 1.151 65 P CA 0.876 63.492 63.100 -0.807 0.000 0.787 65 P CB 0.086 31.189 31.700 -0.996 0.000 0.788 66 L N -0.416 120.417 121.223 -0.651 0.000 2.072 66 L HA -0.067 4.270 4.340 -0.005 0.000 0.205 66 L C 2.224 178.901 176.870 -0.322 0.000 1.079 66 L CA 1.735 56.306 54.840 -0.448 0.000 0.752 66 L CB -0.857 40.940 42.059 -0.436 0.000 0.906 66 L HN -0.230 nan 8.230 nan 0.000 0.436 67 V N -1.200 118.472 119.914 -0.403 0.000 2.403 67 V HA -0.101 4.016 4.120 -0.005 0.000 0.239 67 V C 2.517 178.397 176.094 -0.358 0.000 1.041 67 V CA 1.107 63.169 62.300 -0.397 0.000 1.051 67 V CB -0.849 30.667 31.823 -0.513 0.000 0.704 67 V HN 0.433 nan 8.190 nan 0.000 0.472 68 H N 0.243 119.237 119.070 -0.127 0.000 2.352 68 H HA -0.069 4.484 4.556 -0.005 0.000 0.299 68 H C -0.115 175.134 175.328 -0.132 0.000 1.097 68 H CA 1.791 57.820 56.048 -0.031 0.000 1.311 68 H CB -1.899 27.946 29.762 0.137 0.000 1.377 68 H HN 0.384 nan 8.280 nan 0.000 0.504 69 P HA -0.116 nan 4.420 nan 0.000 0.215 69 P C 1.661 178.997 177.300 0.060 0.000 1.157 69 P CA 2.052 65.004 63.100 -0.246 0.000 0.868 69 P CB -0.128 31.279 31.700 -0.487 0.000 0.788 70 A N -1.047 121.841 122.820 0.113 0.000 1.902 70 A HA -0.186 4.131 4.320 -0.005 0.000 0.217 70 A C 2.132 179.750 177.584 0.057 0.000 1.181 70 A CA 1.801 53.929 52.037 0.153 0.000 0.623 70 A CB -1.413 17.609 19.000 0.036 0.000 0.818 70 A HN 0.045 nan 8.150 nan 0.000 0.443 71 M N -0.529 119.031 119.600 -0.067 0.000 2.159 71 M HA -0.012 4.465 4.480 -0.005 0.000 0.263 71 M C 1.964 178.213 176.300 -0.086 0.000 1.063 71 M CA 1.239 56.412 55.300 -0.212 0.000 1.110 71 M CB -1.153 31.052 32.600 -0.658 0.000 1.374 71 M HN 0.385 nan 8.290 nan 0.000 0.411 72 L N -0.847 120.390 121.223 0.023 0.000 2.418 72 L HA -0.003 4.334 4.340 -0.005 0.000 0.218 72 L C 2.431 179.297 176.870 -0.007 0.000 1.125 72 L CA 0.330 55.203 54.840 0.055 0.000 0.835 72 L CB -0.597 41.513 42.059 0.086 0.000 0.953 72 L HN 0.200 nan 8.230 nan 0.000 0.454 73 A N -1.917 120.905 122.820 0.004 0.000 2.030 73 A HA -0.067 4.250 4.320 -0.005 0.000 0.215 73 A C 1.120 178.732 177.584 0.046 0.000 1.164 73 A CA 0.155 52.187 52.037 -0.008 0.000 0.697 73 A CB -0.342 18.704 19.000 0.076 0.000 0.827 73 A HN 0.288 nan 8.150 nan 0.000 0.457 74 H N 1.271 120.353 119.070 0.019 0.000 2.722 74 H HA 0.147 4.700 4.556 -0.005 0.000 0.328 74 H C -1.509 173.827 175.328 0.013 0.000 1.067 74 H CA -1.334 54.728 56.048 0.024 0.000 1.447 74 H CB 1.392 31.163 29.762 0.014 0.000 1.469 74 H HN 0.119 nan 8.280 nan 0.000 0.544 75 P HA -0.131 nan 4.420 nan 0.000 0.218 75 P C -0.026 177.356 177.300 0.136 0.000 1.148 75 P CA 1.069 64.153 63.100 -0.026 0.000 0.822 75 P CB 0.656 32.289 31.700 -0.111 0.000 0.784 76 N N -0.932 118.003 118.700 0.392 0.000 2.976 76 N HA 0.147 4.884 4.740 -0.005 0.000 0.220 76 N C -2.986 172.647 175.510 0.204 0.000 1.428 76 N CA -1.544 51.668 53.050 0.270 0.000 0.748 76 N CB 0.594 39.175 38.487 0.157 0.000 1.484 76 N HN -0.102 nan 8.380 nan 0.000 0.578 77 P HA 0.185 nan 4.420 nan 0.000 0.256 77 P C 0.131 177.358 177.300 -0.123 0.000 1.688 77 P CA -0.068 62.851 63.100 -0.302 0.000 1.162 77 P CB 0.386 31.928 31.700 -0.263 0.000 1.870 78 R N 1.495 121.945 120.500 -0.084 0.000 2.066 78 R HA 0.062 4.399 4.340 -0.005 0.000 0.224 78 R C 1.314 177.608 176.300 -0.010 0.000 1.122 78 R CA 0.764 56.852 56.100 -0.021 0.000 0.974 78 R CB 0.061 30.360 30.300 -0.002 0.000 0.871 78 R HN 0.251 nan 8.270 nan 0.000 0.435 79 R N 1.117 121.608 120.500 -0.015 0.000 2.360 79 R HA 0.325 4.662 4.340 -0.005 0.000 0.318 79 R C -1.549 174.837 176.300 0.144 0.000 0.950 79 R CA -0.299 55.834 56.100 0.055 0.000 0.837 79 R CB 1.397 31.696 30.300 -0.001 0.000 1.165 79 R HN -0.117 nan 8.270 nan 0.000 0.458 80 V N 5.521 125.526 119.914 0.151 0.000 2.628 80 V HA 0.467 4.584 4.120 -0.005 0.000 0.306 80 V C -0.815 175.328 176.094 0.082 0.000 1.045 80 V CA -0.993 61.369 62.300 0.103 0.000 0.905 80 V CB 1.698 33.514 31.823 -0.011 0.000 0.997 80 V HN 0.596 nan 8.190 nan 0.000 0.436 81 L N 5.795 126.958 121.223 -0.100 0.000 2.333 81 L HA 0.692 5.030 4.340 -0.005 0.000 0.280 81 L C -0.806 175.915 176.870 -0.248 0.000 1.004 81 L CA 0.064 54.685 54.840 -0.365 0.000 0.820 81 L CB 1.319 42.796 42.059 -0.970 0.000 1.247 81 L HN 0.567 nan 8.230 nan 0.000 0.416 82 I N 6.257 126.689 120.570 -0.229 0.000 2.382 82 I HA 0.363 4.530 4.170 -0.005 0.000 0.286 82 I C -0.746 175.267 176.117 -0.174 0.000 1.002 82 I CA -0.629 60.569 61.300 -0.170 0.000 1.135 82 I CB 1.701 39.618 38.000 -0.138 0.000 1.288 82 I HN 0.403 nan 8.210 nan 0.000 0.448 83 I N 5.917 126.416 120.570 -0.119 0.000 2.297 83 I HA 0.514 4.681 4.170 -0.005 0.000 0.291 83 I C 0.928 177.009 176.117 -0.060 0.000 1.033 83 I CA 0.380 61.627 61.300 -0.089 0.000 1.253 83 I CB 0.058 38.049 38.000 -0.014 0.000 1.396 83 I HN 0.923 nan 8.210 nan 0.000 0.476 84 G N 5.092 113.848 108.800 -0.074 0.000 2.481 84 G HA2 0.067 4.024 3.960 -0.005 0.000 0.230 84 G HA3 0.067 4.024 3.960 -0.005 0.000 0.230 84 G C 0.519 175.399 174.900 -0.033 0.000 1.210 84 G CA 0.106 45.181 45.100 -0.042 0.000 0.936 84 G HN 1.515 nan 8.290 nan 0.000 0.583 85 G N -0.676 108.134 108.800 0.017 0.000 2.273 85 G HA2 0.163 4.121 3.960 -0.005 0.000 0.280 85 G HA3 0.163 4.121 3.960 -0.005 0.000 0.280 85 G C 1.937 176.826 174.900 -0.018 0.000 1.047 85 G CA 1.257 46.369 45.100 0.019 0.000 0.869 85 G HN 2.392 nan 8.290 nan 0.000 0.502 86 G N 0.409 109.203 108.800 -0.010 0.000 2.501 86 G HA2 -0.017 3.940 3.960 -0.005 0.000 0.220 86 G HA3 -0.017 3.940 3.960 -0.005 0.000 0.220 86 G C 1.192 176.084 174.900 -0.013 0.000 1.114 86 G CA 1.523 46.611 45.100 -0.020 0.000 0.757 86 G HN 0.878 nan 8.290 nan 0.000 0.559 87 D N -1.800 118.600 120.400 -0.000 0.000 2.355 87 D HA 0.260 4.897 4.640 -0.005 0.000 0.218 87 D C 1.829 178.094 176.300 -0.058 0.000 1.004 87 D CA 0.766 54.764 54.000 -0.005 0.000 0.880 87 D CB -0.250 40.574 40.800 0.039 0.000 0.911 87 D HN 0.333 nan 8.370 nan 0.000 0.528 88 G N -0.434 108.310 108.800 -0.093 0.000 2.184 88 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.264 88 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.264 88 G C 1.217 175.980 174.900 -0.228 0.000 0.975 88 G CA 0.340 45.360 45.100 -0.133 0.000 0.642 88 G HN 0.632 nan 8.290 nan 0.000 0.536 89 G N 0.615 109.165 108.800 -0.417 0.000 2.421 89 G HA2 0.205 4.162 3.960 -0.005 0.000 0.216 89 G HA3 0.205 4.162 3.960 -0.005 0.000 0.216 89 G C 2.008 176.536 174.900 -0.620 0.000 1.171 89 G CA 2.641 47.264 45.100 -0.794 0.000 0.775 89 G HN 1.561 nan 8.290 nan 0.000 0.543 90 A N 0.674 123.209 122.820 -0.475 0.000 1.877 90 A HA 0.037 4.354 4.320 -0.005 0.000 0.216 90 A C 2.388 179.875 177.584 -0.163 0.000 1.186 90 A CA 1.430 53.345 52.037 -0.203 0.000 0.620 90 A CB -0.467 18.482 19.000 -0.085 0.000 0.822 90 A HN 0.413 nan 8.150 nan 0.000 0.443 91 I N -0.866 119.612 120.570 -0.153 0.000 2.361 91 I HA -0.233 3.934 4.170 -0.005 0.000 0.251 91 I C 2.588 178.646 176.117 -0.099 0.000 1.133 91 I CA 1.543 62.767 61.300 -0.126 0.000 1.413 91 I CB -0.190 37.722 38.000 -0.147 0.000 1.073 91 I HN 0.417 nan 8.210 nan 0.000 0.424 92 R N 0.642 121.077 120.500 -0.108 0.000 2.081 92 R HA -0.199 4.138 4.340 -0.005 0.000 0.235 92 R C 2.031 178.329 176.300 -0.004 0.000 1.131 92 R CA 1.665 57.731 56.100 -0.057 0.000 0.960 92 R CB -0.167 30.091 30.300 -0.070 0.000 0.856 92 R HN 0.373 nan 8.270 nan 0.000 0.436 93 E N 0.221 120.408 120.200 -0.022 0.000 2.072 93 E HA -0.114 4.233 4.350 -0.005 0.000 0.191 93 E C 2.132 178.822 176.600 0.150 0.000 0.985 93 E CA 1.026 57.462 56.400 0.060 0.000 0.801 93 E CB -0.266 29.358 29.700 -0.126 0.000 0.750 93 E HN 0.199 nan 8.360 nan 0.000 0.452 94 V N 1.701 121.643 119.914 0.045 0.000 2.392 94 V HA -0.216 3.902 4.120 -0.005 0.000 0.249 94 V C 2.417 178.623 176.094 0.187 0.000 1.059 94 V CA 1.265 63.629 62.300 0.106 0.000 1.051 94 V CB -0.452 31.359 31.823 -0.021 0.000 0.658 94 V HN 0.230 nan 8.190 nan 0.000 0.455 95 L N -0.590 120.693 121.223 0.099 0.000 2.549 95 L HA -0.096 4.241 4.340 -0.005 0.000 0.229 95 L C 2.307 179.234 176.870 0.095 0.000 1.158 95 L CA 1.016 55.910 54.840 0.090 0.000 0.842 95 L CB -0.481 41.611 42.059 0.055 0.000 0.952 95 L HN 0.337 nan 8.230 nan 0.000 0.452 96 K N -1.106 119.354 120.400 0.099 0.000 2.365 96 K HA -0.013 4.305 4.320 -0.005 0.000 0.199 96 K C 0.272 176.798 176.600 -0.123 0.000 1.045 96 K CA 0.361 56.637 56.287 -0.019 0.000 0.962 96 K CB 0.068 32.536 32.500 -0.052 0.000 0.759 96 K HN 0.365 nan 8.250 nan 0.000 0.469 97 H N 1.551 120.659 119.070 0.063 0.000 2.723 97 H HA 0.003 4.556 4.556 -0.005 0.000 0.294 97 H C 0.855 176.204 175.328 0.035 0.000 1.079 97 H CA 0.100 56.177 56.048 0.048 0.000 1.411 97 H CB 1.089 30.887 29.762 0.059 0.000 1.439 97 H HN 0.335 nan 8.280 nan 0.000 0.474 98 E N 2.260 122.518 120.200 0.098 0.000 2.204 98 E HA -0.193 4.154 4.350 -0.005 0.000 0.195 98 E C 0.491 177.137 176.600 0.077 0.000 0.990 98 E CA 1.116 57.557 56.400 0.069 0.000 0.821 98 E CB 0.085 29.807 29.700 0.036 0.000 0.750 98 E HN 0.485 nan 8.360 nan 0.000 0.477 99 E N 1.088 121.347 120.200 0.098 0.000 2.338 99 E HA -0.006 4.341 4.350 -0.005 0.000 0.197 99 E C 0.163 176.798 176.600 0.059 0.000 1.007 99 E CA 0.337 56.781 56.400 0.074 0.000 0.849 99 E CB 0.046 29.794 29.700 0.080 0.000 0.774 99 E HN 0.073 nan 8.360 nan 0.000 0.506 100 V N 2.522 122.480 119.914 0.073 0.000 2.485 100 V HA -0.043 4.074 4.120 -0.005 0.000 0.287 100 V C 1.186 177.312 176.094 0.052 0.000 1.022 100 V CA 0.329 62.662 62.300 0.054 0.000 1.067 100 V CB 0.985 32.849 31.823 0.068 0.000 0.967 100 V HN 0.131 nan 8.190 nan 0.000 0.479 101 E N 3.095 123.319 120.200 0.041 0.000 2.244 101 E HA 0.135 4.482 4.350 -0.005 0.000 0.196 101 E C 0.637 177.268 176.600 0.051 0.000 0.939 101 E CA 0.335 56.760 56.400 0.041 0.000 0.884 101 E CB 0.793 30.510 29.700 0.028 0.000 0.850 101 E HN 0.834 nan 8.360 nan 0.000 0.481 102 E N 0.286 120.518 120.200 0.053 0.000 2.321 102 E HA 0.394 4.741 4.350 -0.005 0.000 0.278 102 E C -1.792 174.852 176.600 0.073 0.000 0.902 102 E CA -0.491 55.949 56.400 0.067 0.000 0.758 102 E CB 2.683 32.425 29.700 0.070 0.000 1.213 102 E HN -0.116 nan 8.360 nan 0.000 0.426 103 V N 6.570 126.516 119.914 0.053 0.000 2.482 103 V HA 0.473 4.591 4.120 -0.005 0.000 0.295 103 V C -1.009 175.087 176.094 0.004 0.000 1.026 103 V CA -0.490 61.825 62.300 0.025 0.000 0.856 103 V CB 1.226 33.032 31.823 -0.028 0.000 1.001 103 V HN 0.683 nan 8.190 nan 0.000 0.424 104 I N 7.258 127.839 120.570 0.018 0.000 2.331 104 I HA 0.452 4.619 4.170 -0.005 0.000 0.292 104 I C 0.006 176.014 176.117 -0.180 0.000 0.998 104 I CA -0.216 61.054 61.300 -0.050 0.000 1.267 104 I CB 1.686 39.703 38.000 0.028 0.000 1.386 104 I HN 0.548 nan 8.210 nan 0.000 0.476 105 M N 7.192 126.679 119.600 -0.189 0.000 2.167 105 M HA 0.444 4.921 4.480 -0.005 0.000 0.333 105 M C -1.487 174.660 176.300 -0.256 0.000 1.030 105 M CA -0.648 54.529 55.300 -0.205 0.000 0.963 105 M CB 1.424 33.936 32.600 -0.148 0.000 1.589 105 M HN 0.276 nan 8.290 nan 0.000 0.431 106 V N 4.108 123.837 119.914 -0.308 0.000 2.313 106 V HA 0.416 4.534 4.120 -0.005 0.000 0.278 106 V C -0.591 175.391 176.094 -0.187 0.000 1.017 106 V CA -0.545 61.566 62.300 -0.315 0.000 0.823 106 V CB 1.124 32.655 31.823 -0.487 0.000 1.010 106 V HN 0.787 nan 8.190 nan 0.000 0.443 107 E N 3.481 123.595 120.200 -0.144 0.000 2.222 107 E HA 0.473 4.820 4.350 -0.005 0.000 0.267 107 E C 0.190 176.711 176.600 -0.131 0.000 0.884 107 E CA -0.537 55.790 56.400 -0.121 0.000 0.764 107 E CB 2.018 31.662 29.700 -0.093 0.000 1.169 107 E HN 0.489 nan 8.360 nan 0.000 0.413 108 I N 1.940 122.394 120.570 -0.193 0.000 2.703 108 I HA 0.126 4.293 4.170 -0.005 0.000 0.259 108 I C -0.017 175.880 176.117 -0.367 0.000 1.151 108 I CA 0.430 61.550 61.300 -0.299 0.000 1.470 108 I CB 0.549 38.272 38.000 -0.462 0.000 1.112 108 I HN 0.445 nan 8.210 nan 0.000 0.437 109 D N 1.543 121.769 120.400 -0.289 0.000 2.467 109 D HA 0.046 4.684 4.640 -0.005 0.000 0.220 109 D C 0.871 177.173 176.300 0.002 0.000 1.103 109 D CA -0.078 53.865 54.000 -0.096 0.000 0.886 109 D CB 1.215 41.984 40.800 -0.051 0.000 1.025 109 D HN 0.105 nan 8.370 nan 0.000 0.514 110 K N 2.856 123.284 120.400 0.047 0.000 2.209 110 K HA -0.125 4.192 4.320 -0.005 0.000 0.204 110 K C 1.451 178.078 176.600 0.044 0.000 1.048 110 K CA 0.759 57.068 56.287 0.037 0.000 0.940 110 K CB 0.346 32.875 32.500 0.048 0.000 0.729 110 K HN 0.099 nan 8.250 nan 0.000 0.451 111 K N 0.497 120.937 120.400 0.066 0.000 2.147 111 K HA -0.087 4.230 4.320 -0.005 0.000 0.205 111 K C 1.969 178.598 176.600 0.049 0.000 1.049 111 K CA 0.830 57.153 56.287 0.060 0.000 0.936 111 K CB -0.244 32.298 32.500 0.069 0.000 0.722 111 K HN 0.054 nan 8.250 nan 0.000 0.446 112 V N 1.679 121.616 119.914 0.038 0.000 2.343 112 V HA -0.229 3.888 4.120 -0.005 0.000 0.247 112 V C 2.293 178.403 176.094 0.028 0.000 1.051 112 V CA 1.478 63.795 62.300 0.027 0.000 1.036 112 V CB -0.372 31.458 31.823 0.011 0.000 0.654 112 V HN 0.196 nan 8.190 nan 0.000 0.451 113 I N -0.079 120.502 120.570 0.018 0.000 2.202 113 I HA -0.224 3.943 4.170 -0.005 0.000 0.242 113 I C 2.540 178.674 176.117 0.028 0.000 1.091 113 I CA 1.662 62.969 61.300 0.013 0.000 1.368 113 I CB -0.545 37.454 38.000 -0.001 0.000 1.058 113 I HN 0.367 nan 8.210 nan 0.000 0.410 114 E N 1.141 121.365 120.200 0.039 0.000 2.077 114 E HA -0.206 4.141 4.350 -0.005 0.000 0.193 114 E C 2.300 178.955 176.600 0.091 0.000 0.989 114 E CA 1.336 57.767 56.400 0.052 0.000 0.800 114 E CB -0.143 29.590 29.700 0.055 0.000 0.746 114 E HN 0.495 nan 8.360 nan 0.000 0.452 115 I N 0.954 121.594 120.570 0.117 0.000 2.315 115 I HA -0.232 3.935 4.170 -0.005 0.000 0.248 115 I C 2.347 178.584 176.117 0.199 0.000 1.117 115 I CA 0.717 62.143 61.300 0.210 0.000 1.404 115 I CB -0.086 37.976 38.000 0.103 0.000 1.071 115 I HN 0.005 nan 8.210 nan 0.000 0.419 116 S N 0.740 116.499 115.700 0.099 0.000 2.368 116 S HA -0.140 4.327 4.470 -0.005 0.000 0.224 116 S C 2.261 176.891 174.600 0.050 0.000 1.029 116 S CA 1.319 59.561 58.200 0.070 0.000 0.988 116 S CB -0.322 62.899 63.200 0.034 0.000 0.838 116 S HN 0.537 nan 8.310 nan 0.000 0.462 117 A N 1.321 124.159 122.820 0.030 0.000 1.933 117 A HA -0.114 4.203 4.320 -0.005 0.000 0.218 117 A C 2.027 179.592 177.584 -0.033 0.000 1.175 117 A CA 1.767 53.804 52.037 -0.001 0.000 0.628 117 A CB -0.357 18.641 19.000 -0.003 0.000 0.814 117 A HN 0.471 nan 8.150 nan 0.000 0.444 118 K N -2.379 117.994 120.400 -0.046 0.000 2.128 118 K HA 0.006 4.323 4.320 -0.005 0.000 0.202 118 K C 1.312 177.695 176.600 -0.362 0.000 1.050 118 K CA 1.013 57.163 56.287 -0.229 0.000 0.966 118 K CB -0.059 32.250 32.500 -0.319 0.000 0.759 118 K HN 0.523 nan 8.250 nan 0.000 0.454 119 Y N -0.488 119.805 120.300 -0.012 0.000 2.498 119 Y HA 0.152 4.699 4.550 -0.004 0.000 0.259 119 Y C 1.660 177.552 175.900 -0.015 0.000 1.086 119 Y CA -0.360 57.731 58.100 -0.015 0.000 1.287 119 Y CB 0.541 38.987 38.460 -0.022 0.000 1.146 119 Y HN -0.016 nan 8.280 nan 0.000 0.523 120 I N -1.079 119.562 120.570 0.119 0.000 2.726 120 I HA 0.241 4.409 4.170 -0.005 0.000 0.243 120 I C 1.577 177.713 176.117 0.032 0.000 1.082 120 I CA 1.436 62.775 61.300 0.066 0.000 1.447 120 I CB -1.163 36.870 38.000 0.054 0.000 1.250 120 I HN 0.177 nan 8.210 nan 0.000 0.453 121 G N 2.549 111.359 108.800 0.018 0.000 2.289 121 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.280 121 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.280 121 G C 0.720 175.622 174.900 0.004 0.000 1.089 121 G CA 0.616 45.717 45.100 0.002 0.000 0.939 121 G HN 0.614 nan 8.290 nan 0.000 0.499 122 I N -2.761 117.810 120.570 0.001 0.000 3.956 122 I HA 0.247 4.415 4.170 -0.005 0.000 0.333 122 I C 1.484 177.589 176.117 -0.021 0.000 1.302 122 I CA 0.574 61.874 61.300 -0.001 0.000 1.122 122 I CB 0.168 38.172 38.000 0.006 0.000 1.013 122 I HN 0.134 nan 8.210 nan 0.000 0.405 123 D N 1.596 121.980 120.400 -0.026 0.000 2.340 123 D HA 0.016 4.653 4.640 -0.005 0.000 0.220 123 D C 1.486 177.778 176.300 -0.013 0.000 1.039 123 D CA 0.577 54.555 54.000 -0.037 0.000 0.866 123 D CB 0.083 40.857 40.800 -0.043 0.000 0.913 123 D HN 0.440 nan 8.370 nan 0.000 0.523 124 G N 0.797 109.594 108.800 -0.003 0.000 2.356 124 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.296 124 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.296 124 G C 1.174 176.083 174.900 0.015 0.000 1.022 124 G CA 0.564 45.668 45.100 0.007 0.000 0.961 124 G HN 1.170 nan 8.290 nan 0.000 0.510 125 G N -1.325 107.481 108.800 0.011 0.000 2.205 125 G HA2 -0.358 3.599 3.960 -0.005 0.000 0.261 125 G HA3 -0.358 3.599 3.960 -0.005 0.000 0.261 125 G C 1.386 176.313 174.900 0.046 0.000 0.980 125 G CA 0.786 45.898 45.100 0.021 0.000 0.632 125 G HN 1.137 nan 8.290 nan 0.000 0.533 126 I N 0.593 121.192 120.570 0.047 0.000 2.208 126 I HA -0.161 4.006 4.170 -0.005 0.000 0.245 126 I C 2.873 179.003 176.117 0.021 0.000 1.097 126 I CA 1.569 62.907 61.300 0.063 0.000 1.363 126 I CB -0.361 37.623 38.000 -0.028 0.000 1.051 126 I HN 0.293 nan 8.210 nan 0.000 0.413 127 L N 0.010 121.229 121.223 -0.007 0.000 2.017 127 L HA -0.205 4.132 4.340 -0.005 0.000 0.208 127 L C 2.715 179.589 176.870 0.006 0.000 1.073 127 L CA 1.252 56.084 54.840 -0.013 0.000 0.745 127 L CB -0.729 41.320 42.059 -0.017 0.000 0.894 127 L HN 0.227 nan 8.230 nan 0.000 0.432 128 E N 0.665 120.872 120.200 0.013 0.000 2.058 128 E HA -0.227 4.121 4.350 -0.005 0.000 0.194 128 E C 2.175 178.792 176.600 0.029 0.000 0.997 128 E CA 1.318 57.727 56.400 0.015 0.000 0.801 128 E CB -0.124 29.581 29.700 0.008 0.000 0.746 128 E HN 0.421 nan 8.360 nan 0.000 0.450 129 K N -0.183 120.248 120.400 0.052 0.000 2.097 129 K HA -0.043 4.274 4.320 -0.005 0.000 0.206 129 K C 2.220 178.868 176.600 0.081 0.000 1.049 129 K CA 1.031 57.363 56.287 0.074 0.000 0.933 129 K CB -0.128 32.446 32.500 0.123 0.000 0.717 129 K HN 0.175 nan 8.250 nan 0.000 0.442 130 M N 0.443 120.083 119.600 0.066 0.000 2.349 130 M HA -0.062 4.415 4.480 -0.005 0.000 0.266 130 M C 1.925 178.238 176.300 0.021 0.000 1.076 130 M CA 1.007 56.330 55.300 0.037 0.000 1.126 130 M CB -0.055 32.535 32.600 -0.017 0.000 1.392 130 M HN 0.094 nan 8.290 nan 0.000 0.440 131 L N -0.256 120.978 121.223 0.017 0.000 2.275 131 L HA -0.107 4.231 4.340 -0.005 0.000 0.215 131 L C 1.780 178.662 176.870 0.019 0.000 1.119 131 L CA 0.910 55.759 54.840 0.014 0.000 0.790 131 L CB -0.282 41.784 42.059 0.012 0.000 0.919 131 L HN 0.331 nan 8.230 nan 0.000 0.443 132 S N -3.176 112.539 115.700 0.024 0.000 2.651 132 S HA 0.104 4.572 4.470 -0.005 0.000 0.246 132 S C 0.184 174.800 174.600 0.028 0.000 1.039 132 S CA -0.607 57.607 58.200 0.023 0.000 1.013 132 S CB 0.035 63.246 63.200 0.018 0.000 0.861 132 S HN 0.266 nan 8.310 nan 0.000 0.485 133 D N 2.025 122.446 120.400 0.034 0.000 2.704 133 D HA -0.108 4.530 4.640 -0.005 0.000 0.232 133 D C 0.097 176.423 176.300 0.043 0.000 1.183 133 D CA 0.614 54.638 54.000 0.041 0.000 0.647 133 D CB -0.418 40.402 40.800 0.034 0.000 1.013 133 D HN 0.423 nan 8.370 nan 0.000 0.415 134 K N -0.034 120.397 120.400 0.053 0.000 2.501 134 K HA 0.031 4.348 4.320 -0.005 0.000 0.204 134 K C 0.287 176.909 176.600 0.036 0.000 1.067 134 K CA -0.317 55.991 56.287 0.035 0.000 1.060 134 K CB 0.717 33.227 32.500 0.017 0.000 0.873 134 K HN 0.395 nan 8.250 nan 0.000 0.540 135 H N 1.264 120.336 119.070 0.003 0.000 2.548 135 H HA 0.090 4.643 4.556 -0.005 0.000 0.331 135 H C 0.723 176.055 175.328 0.006 0.000 1.093 135 H CA 0.466 56.516 56.048 0.002 0.000 1.367 135 H CB 1.781 31.543 29.762 -0.000 0.000 1.455 135 H HN -0.032 nan 8.280 nan 0.000 0.519 136 E N 3.289 123.321 120.200 -0.281 0.000 2.085 136 E HA -0.165 4.183 4.350 -0.005 0.000 0.194 136 E C 1.077 177.746 176.600 0.114 0.000 0.994 136 E CA 1.928 58.282 56.400 -0.077 0.000 0.801 136 E CB 0.332 29.938 29.700 -0.158 0.000 0.743 136 E HN 0.648 nan 8.360 nan 0.000 0.453 137 K N -1.769 118.843 120.400 0.353 0.000 2.424 137 K HA 0.250 4.567 4.320 -0.005 0.000 0.198 137 K C 0.707 177.408 176.600 0.168 0.000 1.190 137 K CA 0.403 56.832 56.287 0.236 0.000 0.935 137 K CB 1.040 33.655 32.500 0.192 0.000 1.087 137 K HN 0.026 nan 8.250 nan 0.000 0.524 138 G N 1.906 110.794 108.800 0.146 0.000 2.415 138 G HA2 0.226 4.183 3.960 -0.005 0.000 0.269 138 G HA3 0.226 4.183 3.960 -0.005 0.000 0.269 138 G C -1.102 173.800 174.900 0.003 0.000 1.209 138 G CA -0.136 44.910 45.100 -0.091 0.000 0.835 138 G HN -0.036 nan 8.290 nan 0.000 0.534 139 K N 1.942 122.334 120.400 -0.013 0.000 2.545 139 K HA 0.417 4.735 4.320 -0.005 0.000 0.252 139 K C -1.253 175.328 176.600 -0.032 0.000 0.948 139 K CA -0.848 55.444 56.287 0.008 0.000 0.827 139 K CB 1.570 34.096 32.500 0.043 0.000 1.128 139 K HN 0.344 nan 8.250 nan 0.000 0.429 140 L N 6.077 127.283 121.223 -0.028 0.000 2.312 140 L HA 0.526 4.863 4.340 -0.005 0.000 0.281 140 L C -1.203 175.642 176.870 -0.042 0.000 1.070 140 L CA -0.013 54.796 54.840 -0.052 0.000 0.805 140 L CB 0.831 42.867 42.059 -0.037 0.000 1.174 140 L HN 0.630 nan 8.230 nan 0.000 0.434 141 I N 6.069 126.589 120.570 -0.083 0.000 2.499 141 I HA 0.314 4.481 4.170 -0.005 0.000 0.288 141 I C -0.856 175.221 176.117 -0.066 0.000 1.048 141 I CA -0.646 60.618 61.300 -0.060 0.000 1.062 141 I CB 1.966 39.906 38.000 -0.100 0.000 1.238 141 I HN 0.394 nan 8.210 nan 0.000 0.426 142 I N 5.548 126.108 120.570 -0.017 0.000 2.291 142 I HA 0.605 4.773 4.170 -0.005 0.000 0.292 142 I C 0.664 176.786 176.117 0.007 0.000 1.064 142 I CA 0.230 61.522 61.300 -0.014 0.000 1.269 142 I CB 0.056 38.065 38.000 0.014 0.000 1.418 142 I HN 0.797 nan 8.210 nan 0.000 0.485 143 G N 5.127 113.915 108.800 -0.020 0.000 2.340 143 G HA2 0.153 4.110 3.960 -0.005 0.000 0.299 143 G HA3 0.153 4.110 3.960 -0.005 0.000 0.299 143 G C -1.769 173.122 174.900 -0.016 0.000 1.291 143 G CA -0.704 44.405 45.100 0.015 0.000 0.841 143 G HN 0.374 nan 8.290 nan 0.000 0.500 144 D N -0.384 120.032 120.400 0.028 0.000 2.317 144 D HA 0.477 5.115 4.640 -0.005 0.000 0.252 144 D C 1.590 177.933 176.300 0.071 0.000 1.174 144 D CA 0.852 54.861 54.000 0.015 0.000 0.866 144 D CB 1.149 41.968 40.800 0.032 0.000 1.127 144 D HN 0.559 nan 8.370 nan 0.000 0.467 145 G N 2.518 111.334 108.800 0.026 0.000 2.440 145 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.218 145 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.218 145 G C 1.543 176.576 174.900 0.222 0.000 1.154 145 G CA 0.753 45.905 45.100 0.086 0.000 0.767 145 G HN 0.491 nan 8.290 nan 0.000 0.552 146 V N 0.884 120.881 119.914 0.138 0.000 2.343 146 V HA -0.150 3.967 4.120 -0.005 0.000 0.247 146 V C 2.844 179.088 176.094 0.250 0.000 1.051 146 V CA 2.013 64.452 62.300 0.230 0.000 1.036 146 V CB -0.266 31.570 31.823 0.022 0.000 0.654 146 V HN 0.246 nan 8.190 nan 0.000 0.451 147 K N -0.689 119.815 120.400 0.173 0.000 2.103 147 K HA -0.071 4.246 4.320 -0.005 0.000 0.204 147 K C 2.010 178.703 176.600 0.154 0.000 1.052 147 K CA 1.217 57.588 56.287 0.139 0.000 0.945 147 K CB -0.704 31.861 32.500 0.108 0.000 0.722 147 K HN 0.490 nan 8.250 nan 0.000 0.443 148 F N 2.009 122.002 119.950 0.073 0.000 2.126 148 F HA -0.132 4.392 4.527 -0.005 0.000 0.299 148 F C 2.011 177.863 175.800 0.085 0.000 1.096 148 F CA 1.241 59.282 58.000 0.068 0.000 1.255 148 F CB -0.115 38.911 39.000 0.044 0.000 0.997 148 F HN -0.141 nan 8.300 nan 0.000 0.479 149 I N 0.037 120.762 120.570 0.259 0.000 2.394 149 I HA -0.233 3.934 4.170 -0.005 0.000 0.251 149 I C 2.052 178.183 176.117 0.023 0.000 1.136 149 I CA 1.286 62.673 61.300 0.146 0.000 1.425 149 I CB -0.526 37.577 38.000 0.170 0.000 1.079 149 I HN 0.214 nan 8.210 nan 0.000 0.425 150 E N 0.767 120.990 120.200 0.039 0.000 2.204 150 E HA -0.192 4.156 4.350 -0.005 0.000 0.194 150 E C 1.095 177.671 176.600 -0.039 0.000 0.989 150 E CA 0.943 57.346 56.400 0.005 0.000 0.824 150 E CB 0.062 29.784 29.700 0.036 0.000 0.756 150 E HN 0.580 nan 8.360 nan 0.000 0.477 151 E N -0.052 120.093 120.200 -0.092 0.000 2.583 151 E HA 0.160 4.507 4.350 -0.005 0.000 0.213 151 E C -0.354 176.123 176.600 -0.205 0.000 0.989 151 E CA -0.151 56.172 56.400 -0.128 0.000 0.991 151 E CB 0.575 30.205 29.700 -0.116 0.000 1.040 151 E HN 0.050 nan 8.360 nan 0.000 0.481 152 N N 0.421 118.981 118.700 -0.234 0.000 2.260 152 N HA 0.340 5.077 4.740 -0.005 0.000 0.293 152 N C -1.065 174.475 175.510 0.051 0.000 1.058 152 N CA -0.225 52.705 53.050 -0.201 0.000 0.824 152 N CB 2.317 40.448 38.487 -0.593 0.000 1.551 152 N HN -0.147 nan 8.380 nan 0.000 0.475 153 S N -1.007 114.695 115.700 0.003 0.000 2.811 153 S HA 0.815 5.282 4.470 -0.005 0.000 0.311 153 S C 0.457 174.881 174.600 -0.293 0.000 1.152 153 S CA -0.157 58.041 58.200 -0.003 0.000 0.864 153 S CB 1.838 65.008 63.200 -0.050 0.000 1.226 153 S HN 0.837 nan 8.310 nan 0.000 0.541 154 G N 0.443 109.097 108.800 -0.244 0.000 2.248 154 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.252 154 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.252 154 G C -0.628 173.940 174.900 -0.552 0.000 1.085 154 G CA -0.394 44.488 45.100 -0.363 0.000 0.845 154 G HN 0.316 nan 8.290 nan 0.000 0.494 155 F N 0.163 120.125 119.950 0.020 0.000 2.469 155 F HA 0.477 5.001 4.527 -0.005 0.000 0.332 155 F C 1.133 176.937 175.800 0.006 0.000 1.103 155 F CA -1.139 56.875 58.000 0.023 0.000 0.979 155 F CB 1.417 40.452 39.000 0.058 0.000 1.137 155 F HN -0.015 nan 8.300 nan 0.000 0.463 156 D N 1.236 121.698 120.400 0.103 0.000 2.162 156 D HA 0.027 4.664 4.640 -0.005 0.000 0.203 156 D C 0.043 176.312 176.300 -0.052 0.000 0.967 156 D CA 1.393 55.365 54.000 -0.048 0.000 0.840 156 D CB 0.583 41.176 40.800 -0.344 0.000 0.972 156 D HN 0.085 nan 8.370 nan 0.000 0.482 157 V N 1.385 121.301 119.914 0.002 0.000 2.733 157 V HA 0.361 4.479 4.120 -0.005 0.000 0.306 157 V C -0.489 175.623 176.094 0.029 0.000 1.084 157 V CA -0.672 61.632 62.300 0.006 0.000 0.905 157 V CB 2.842 34.608 31.823 -0.094 0.000 1.010 157 V HN -0.104 nan 8.190 nan 0.000 0.424 158 I N 5.486 126.069 120.570 0.022 0.000 2.418 158 I HA 0.530 4.697 4.170 -0.005 0.000 0.287 158 I C -0.869 175.138 176.117 -0.184 0.000 1.008 158 I CA -0.357 60.916 61.300 -0.045 0.000 1.104 158 I CB 1.871 39.943 38.000 0.120 0.000 1.264 158 I HN 0.434 nan 8.210 nan 0.000 0.438 159 I N 6.855 127.315 120.570 -0.184 0.000 2.362 159 I HA 0.332 4.499 4.170 -0.005 0.000 0.289 159 I C -0.471 175.546 176.117 -0.165 0.000 0.994 159 I CA -0.830 60.351 61.300 -0.199 0.000 1.158 159 I CB 1.950 39.864 38.000 -0.142 0.000 1.315 159 I HN 0.169 nan 8.210 nan 0.000 0.451 160 V N 5.094 124.896 119.914 -0.187 0.000 2.333 160 V HA 0.235 4.352 4.120 -0.005 0.000 0.274 160 V C -0.431 175.683 176.094 0.033 0.000 1.028 160 V CA -0.205 62.051 62.300 -0.074 0.000 0.851 160 V CB 1.316 33.092 31.823 -0.078 0.000 1.000 160 V HN 0.663 nan 8.190 nan 0.000 0.456 161 D N 3.664 124.101 120.400 0.062 0.000 2.441 161 D HA 0.466 5.104 4.640 -0.005 0.000 0.287 161 D C -0.378 175.999 176.300 0.128 0.000 1.198 161 D CA 0.209 54.309 54.000 0.166 0.000 0.894 161 D CB 1.151 42.055 40.800 0.173 0.000 1.070 161 D HN 0.507 nan 8.370 nan 0.000 0.499 172 L N 1.095 122.133 121.223 -0.309 0.000 2.610 172 L HA 0.204 4.541 4.340 -0.005 0.000 0.232 172 L C 0.302 176.716 176.870 -0.760 0.000 1.149 172 L CA 0.871 55.206 54.840 -0.843 0.000 0.872 172 L CB -0.136 41.594 42.059 -0.548 0.000 0.992 172 L HN 0.330 nan 8.230 nan 0.000 0.447 173 F N -1.588 118.180 119.950 -0.304 0.000 2.764 173 F HA 0.154 4.678 4.527 -0.004 0.000 0.310 173 F C 1.197 176.865 175.800 -0.220 0.000 1.124 173 F CA -0.715 57.192 58.000 -0.155 0.000 1.252 173 F CB 0.113 39.144 39.000 0.052 0.000 1.010 173 F HN -0.100 nan 8.300 nan 0.000 0.518 174 S N -1.166 114.412 115.700 -0.203 0.000 2.616 174 S HA 0.230 4.697 4.470 -0.005 0.000 0.277 174 S C 1.178 175.715 174.600 -0.103 0.000 1.234 174 S CA -0.563 57.597 58.200 -0.067 0.000 1.028 174 S CB 1.847 65.037 63.200 -0.015 0.000 0.988 174 S HN 0.401 nan 8.310 nan 0.000 0.522 175 E N 0.750 121.000 120.200 0.084 0.000 2.153 175 E HA -0.220 4.128 4.350 -0.005 0.000 0.194 175 E C 1.779 178.420 176.600 0.068 0.000 0.988 175 E CA 1.307 57.800 56.400 0.155 0.000 0.811 175 E CB -0.123 29.646 29.700 0.114 0.000 0.746 175 E HN 0.887 nan 8.360 nan 0.000 0.466 176 E N -0.484 119.739 120.200 0.037 0.000 2.077 176 E HA -0.206 4.141 4.350 -0.005 0.000 0.193 176 E C 1.810 178.422 176.600 0.019 0.000 0.989 176 E CA 1.032 57.446 56.400 0.024 0.000 0.800 176 E CB -0.204 29.517 29.700 0.034 0.000 0.746 176 E HN 0.337 nan 8.360 nan 0.000 0.452 177 F N 0.270 120.132 119.950 -0.146 0.000 2.146 177 F HA -0.202 4.322 4.527 -0.005 0.000 0.298 177 F C 1.656 177.363 175.800 -0.155 0.000 1.096 177 F CA 1.322 59.213 58.000 -0.181 0.000 1.275 177 F CB -0.396 38.425 39.000 -0.299 0.000 1.008 177 F HN 0.063 nan 8.300 nan 0.000 0.480 178 Y N 1.052 121.283 120.300 -0.116 0.000 2.224 178 Y HA -0.180 4.367 4.550 -0.005 0.000 0.289 178 Y C 2.389 178.046 175.900 -0.404 0.000 1.146 178 Y CA 1.425 59.359 58.100 -0.276 0.000 1.182 178 Y CB -1.064 37.357 38.460 -0.065 0.000 0.983 178 Y HN 0.075 nan 8.280 nan 0.000 0.524 179 K N -0.194 120.128 120.400 -0.129 0.000 2.057 179 K HA -0.166 4.151 4.320 -0.005 0.000 0.207 179 K C 1.793 178.304 176.600 -0.148 0.000 1.049 179 K CA 1.351 57.544 56.287 -0.156 0.000 0.931 179 K CB -0.195 32.249 32.500 -0.093 0.000 0.714 179 K HN 0.304 nan 8.250 nan 0.000 0.440 180 N N 0.756 119.341 118.700 -0.192 0.000 2.188 180 N HA -0.110 4.627 4.740 -0.005 0.000 0.184 180 N C 1.744 177.117 175.510 -0.228 0.000 1.018 180 N CA 1.218 54.156 53.050 -0.186 0.000 0.858 180 N CB -0.104 38.279 38.487 -0.174 0.000 0.989 180 N HN 0.179 nan 8.380 nan 0.000 0.426 181 A N 0.385 122.971 122.820 -0.391 0.000 1.898 181 A HA -0.160 4.157 4.320 -0.005 0.000 0.216 181 A C 2.120 179.661 177.584 -0.072 0.000 1.181 181 A CA 0.913 52.798 52.037 -0.254 0.000 0.620 181 A CB -0.977 17.770 19.000 -0.421 0.000 0.819 181 A HN 0.394 nan 8.150 nan 0.000 0.442 182 Y N 0.471 120.553 120.300 -0.364 0.000 2.224 182 Y HA -0.195 4.352 4.550 -0.005 0.000 0.289 182 Y C 2.471 178.264 175.900 -0.178 0.000 1.146 182 Y CA 2.151 60.001 58.100 -0.417 0.000 1.182 182 Y CB -0.150 37.756 38.460 -0.923 0.000 0.983 182 Y HN 0.260 nan 8.280 nan 0.000 0.524 183 R N 0.883 121.292 120.500 -0.152 0.000 2.148 183 R HA -0.024 4.313 4.340 -0.005 0.000 0.223 183 R C 1.836 178.066 176.300 -0.116 0.000 1.088 183 R CA 1.196 57.208 56.100 -0.146 0.000 0.985 183 R CB -0.635 29.631 30.300 -0.057 0.000 0.880 183 R HN 0.435 nan 8.270 nan 0.000 0.451 184 A N 0.836 123.627 122.820 -0.049 0.000 2.208 184 A HA 0.192 4.509 4.320 -0.005 0.000 0.209 184 A C 1.021 178.681 177.584 0.127 0.000 1.161 184 A CA -0.061 52.019 52.037 0.072 0.000 0.782 184 A CB -0.030 19.066 19.000 0.161 0.000 0.816 184 A HN 0.193 nan 8.150 nan 0.000 0.477 185 L N 0.988 122.227 121.223 0.028 0.000 2.375 185 L HA 0.209 4.546 4.340 -0.005 0.000 0.271 185 L C 0.036 176.895 176.870 -0.018 0.000 1.107 185 L CA -0.839 54.038 54.840 0.063 0.000 0.806 185 L CB 0.527 42.623 42.059 0.061 0.000 1.146 185 L HN 0.227 nan 8.230 nan 0.000 0.447 186 N N 0.864 119.585 118.700 0.034 0.000 2.347 186 N HA 0.098 4.835 4.740 -0.005 0.000 0.253 186 N C -0.786 174.735 175.510 0.018 0.000 1.274 186 N CA -0.229 52.825 53.050 0.008 0.000 0.941 186 N CB 0.608 39.119 38.487 0.040 0.000 1.200 186 N HN 0.457 nan 8.380 nan 0.000 0.514 187 D N 0.604 121.010 120.400 0.009 0.000 2.471 187 D HA 0.332 4.970 4.640 -0.005 0.000 0.245 187 D C -2.283 174.035 176.300 0.030 0.000 1.116 187 D CA -1.371 52.636 54.000 0.013 0.000 0.853 187 D CB 0.849 41.642 40.800 -0.013 0.000 1.123 187 D HN 0.283 nan 8.370 nan 0.000 0.540 188 P HA 0.531 nan 4.420 nan 0.000 0.274 188 P C -0.264 177.131 177.300 0.158 0.000 1.231 188 P CA -0.472 62.648 63.100 0.033 0.000 0.790 188 P CB 1.577 33.225 31.700 -0.087 0.000 0.951 189 G N 0.554 109.459 108.800 0.174 0.000 2.696 189 G HA2 0.599 4.556 3.960 -0.005 0.000 0.295 189 G HA3 0.599 4.556 3.960 -0.005 0.000 0.295 189 G C -1.990 173.072 174.900 0.271 0.000 1.398 189 G CA -0.652 44.608 45.100 0.267 0.000 0.920 189 G HN 0.636 nan 8.290 nan 0.000 0.492 190 I N 0.570 121.308 120.570 0.281 0.000 2.569 190 I HA 0.621 4.788 4.170 -0.005 0.000 0.290 190 I C -1.847 174.381 176.117 0.185 0.000 1.088 190 I CA -1.232 60.196 61.300 0.212 0.000 1.047 190 I CB 2.036 40.146 38.000 0.183 0.000 1.237 190 I HN 0.586 nan 8.210 nan 0.000 0.421 191 Y N 7.560 127.862 120.300 0.004 0.000 2.352 191 Y HA 0.723 5.270 4.550 -0.005 0.000 0.339 191 Y C -1.588 174.255 175.900 -0.096 0.000 0.992 191 Y CA -0.508 57.580 58.100 -0.020 0.000 1.100 191 Y CB 1.623 40.078 38.460 -0.008 0.000 1.192 191 Y HN 0.366 nan 8.280 nan 0.000 0.458 192 V N 6.142 125.737 119.914 -0.531 0.000 2.760 192 V HA 0.718 4.836 4.120 -0.005 0.000 0.309 192 V C -1.252 174.593 176.094 -0.416 0.000 1.077 192 V CA -0.095 62.010 62.300 -0.325 0.000 0.910 192 V CB 2.235 33.990 31.823 -0.113 0.000 1.008 192 V HN 0.940 nan 8.190 nan 0.000 0.424 193 T N 4.199 118.675 114.554 -0.130 0.000 2.916 193 T HA 0.572 4.919 4.350 -0.005 0.000 0.305 193 T C -0.975 173.847 174.700 0.205 0.000 1.119 193 T CA -0.547 61.551 62.100 -0.003 0.000 1.008 193 T CB 1.792 70.660 68.868 0.001 0.000 1.129 193 T HN 1.067 nan 8.240 nan 0.000 0.480 194 Q N 2.466 122.420 119.800 0.257 0.000 2.373 194 Q HA 0.645 4.982 4.340 -0.005 0.000 0.255 194 Q C 0.060 176.168 176.000 0.181 0.000 0.980 194 Q CA -0.027 55.872 55.803 0.159 0.000 0.882 194 Q CB 0.840 29.859 28.738 0.467 0.000 1.249 194 Q HN 0.657 nan 8.270 nan 0.000 0.438 195 A N 1.800 124.587 122.820 -0.056 0.000 2.594 195 A HA 0.675 4.992 4.320 -0.005 0.000 0.292 195 A C 0.632 178.070 177.584 -0.244 0.000 1.026 195 A CA 0.039 52.136 52.037 0.100 0.000 0.983 195 A CB -0.587 18.614 19.000 0.335 0.000 1.233 195 A HN 1.546 nan 8.150 nan 0.000 0.519 196 G N -0.236 108.149 108.800 -0.693 0.000 2.796 196 G HA2 0.097 4.054 3.960 -0.005 0.000 0.571 196 G HA3 0.097 4.054 3.960 -0.005 0.000 0.571 196 G C 0.153 174.071 174.900 -1.636 0.000 1.370 196 G CA -0.162 44.224 45.100 -1.190 0.000 0.856 196 G HN 1.525 nan 8.290 nan 0.000 0.538 197 S N -0.808 114.229 115.700 -1.104 0.000 2.515 197 S HA 0.273 4.740 4.470 -0.005 0.000 0.285 197 S C 1.860 176.169 174.600 -0.486 0.000 1.265 197 S CA 0.336 58.139 58.200 -0.663 0.000 1.079 197 S CB 1.013 64.035 63.200 -0.296 0.000 0.877 197 S HN 1.591 nan 8.310 nan 0.000 0.493 198 V N 6.244 125.836 119.914 -0.536 0.000 2.282 198 V HA -0.178 3.939 4.120 -0.005 0.000 0.249 198 V C 1.602 177.425 176.094 -0.452 0.000 1.057 198 V CA 2.008 63.938 62.300 -0.616 0.000 1.032 198 V CB -0.962 30.418 31.823 -0.738 0.000 0.645 198 V HN 0.969 nan 8.190 nan 0.000 0.447 199 Y N -0.858 119.276 120.300 -0.278 0.000 2.365 199 Y HA 0.140 4.687 4.550 -0.004 0.000 0.293 199 Y C 2.002 177.748 175.900 -0.256 0.000 1.119 199 Y CA 0.669 58.639 58.100 -0.216 0.000 1.203 199 Y CB -0.165 38.157 38.460 -0.230 0.000 1.026 199 Y HN 0.150 nan 8.280 nan 0.000 0.549 200 L N -2.409 118.659 121.223 -0.258 0.000 2.590 200 L HA 0.126 4.463 4.340 -0.005 0.000 0.227 200 L C -0.117 176.338 176.870 -0.691 0.000 1.099 200 L CA 0.305 54.850 54.840 -0.492 0.000 0.872 200 L CB 0.125 41.783 42.059 -0.667 0.000 1.088 200 L HN 0.010 nan 8.230 nan 0.000 0.479 201 F N -1.106 118.790 119.950 -0.090 0.000 2.790 201 F HA 0.208 4.732 4.527 -0.005 0.000 0.371 201 F C 1.665 177.425 175.800 -0.067 0.000 1.293 201 F CA -0.417 57.527 58.000 -0.094 0.000 1.205 201 F CB -0.400 38.493 39.000 -0.179 0.000 1.047 201 F HN -0.193 nan 8.300 nan 0.000 0.510 202 T N -1.260 113.333 114.554 0.065 0.000 2.684 202 T HA -0.210 4.137 4.350 -0.005 0.000 0.267 202 T C 1.498 176.295 174.700 0.161 0.000 1.036 202 T CA 2.077 64.233 62.100 0.092 0.000 1.148 202 T CB -0.076 68.838 68.868 0.076 0.000 0.863 202 T HN 0.151 nan 8.240 nan 0.000 0.436 203 D N 0.744 121.217 120.400 0.122 0.000 2.123 203 D HA -0.076 4.561 4.640 -0.005 0.000 0.196 203 D C 2.296 178.653 176.300 0.095 0.000 0.992 203 D CA 1.039 55.099 54.000 0.099 0.000 0.833 203 D CB -0.189 40.659 40.800 0.079 0.000 0.954 203 D HN 0.417 nan 8.370 nan 0.000 0.455 204 E N -0.522 119.739 120.200 0.101 0.000 2.077 204 E HA -0.123 4.225 4.350 -0.005 0.000 0.193 204 E C 1.742 178.396 176.600 0.090 0.000 0.989 204 E CA 0.523 56.946 56.400 0.039 0.000 0.800 204 E CB -0.331 29.334 29.700 -0.058 0.000 0.746 204 E HN 0.325 nan 8.360 nan 0.000 0.452 205 F N 1.040 120.983 119.950 -0.011 0.000 2.069 205 F HA -0.182 4.342 4.527 -0.005 0.000 0.298 205 F C 1.743 177.586 175.800 0.070 0.000 1.113 205 F CA 1.441 59.447 58.000 0.010 0.000 1.214 205 F CB -0.346 38.606 39.000 -0.079 0.000 0.978 205 F HN -0.049 nan 8.300 nan 0.000 0.474 206 L N -0.337 120.825 121.223 -0.101 0.000 2.042 206 L HA -0.245 4.092 4.340 -0.005 0.000 0.210 206 L C 2.384 179.230 176.870 -0.040 0.000 1.076 206 L CA 1.852 56.590 54.840 -0.170 0.000 0.749 206 L CB -1.240 40.808 42.059 -0.017 0.000 0.893 206 L HN 0.198 nan 8.230 nan 0.000 0.432 207 T N -0.182 114.387 114.554 0.025 0.000 2.746 207 T HA -0.175 4.173 4.350 -0.005 0.000 0.267 207 T C 1.996 176.768 174.700 0.120 0.000 1.039 207 T CA 1.392 63.537 62.100 0.074 0.000 1.142 207 T CB -0.210 68.707 68.868 0.081 0.000 0.866 207 T HN 0.461 nan 8.240 nan 0.000 0.444 208 A N 0.404 123.317 122.820 0.156 0.000 1.898 208 A HA -0.064 4.254 4.320 -0.005 0.000 0.216 208 A C 2.082 179.687 177.584 0.035 0.000 1.181 208 A CA 1.482 53.680 52.037 0.269 0.000 0.620 208 A CB -1.038 18.243 19.000 0.469 0.000 0.819 208 A HN 0.611 nan 8.150 nan 0.000 0.442 209 Y N 0.657 120.828 120.300 -0.215 0.000 2.165 209 Y HA -0.249 4.298 4.550 -0.005 0.000 0.286 209 Y C 2.479 178.282 175.900 -0.161 0.000 1.155 209 Y CA 2.251 60.189 58.100 -0.270 0.000 1.164 209 Y CB -0.223 37.955 38.460 -0.470 0.000 0.978 209 Y HN 0.255 nan 8.280 nan 0.000 0.513 210 R N 0.129 120.626 120.500 -0.004 0.000 2.092 210 R HA -0.103 4.234 4.340 -0.005 0.000 0.231 210 R C 2.274 178.522 176.300 -0.087 0.000 1.119 210 R CA 1.601 57.673 56.100 -0.046 0.000 0.970 210 R CB -0.168 30.166 30.300 0.057 0.000 0.864 210 R HN 0.318 nan 8.270 nan 0.000 0.440 211 K N 0.240 120.627 120.400 -0.021 0.000 2.057 211 K HA -0.050 4.267 4.320 -0.005 0.000 0.206 211 K C 2.083 178.632 176.600 -0.085 0.000 1.050 211 K CA 1.377 57.690 56.287 0.042 0.000 0.935 211 K CB -0.023 32.641 32.500 0.273 0.000 0.715 211 K HN 0.113 nan 8.250 nan 0.000 0.439 212 M N 0.064 119.481 119.600 -0.304 0.000 2.159 212 M HA -0.146 4.331 4.480 -0.005 0.000 0.263 212 M C 2.208 178.407 176.300 -0.168 0.000 1.063 212 M CA 1.358 56.461 55.300 -0.328 0.000 1.110 212 M CB -0.125 32.158 32.600 -0.528 0.000 1.374 212 M HN 0.035 nan 8.290 nan 0.000 0.411 213 R N 0.619 120.930 120.500 -0.314 0.000 2.241 213 R HA -0.105 4.233 4.340 -0.005 0.000 0.224 213 R C 1.477 177.663 176.300 -0.191 0.000 1.101 213 R CA 1.121 57.040 56.100 -0.303 0.000 0.995 213 R CB 0.117 30.162 30.300 -0.424 0.000 0.870 213 R HN 0.319 nan 8.270 nan 0.000 0.463 214 K N -1.073 119.230 120.400 -0.162 0.000 2.379 214 K HA 0.057 4.374 4.320 -0.005 0.000 0.194 214 K C 1.287 177.761 176.600 -0.211 0.000 1.031 214 K CA 0.292 56.492 56.287 -0.145 0.000 1.037 214 K CB 0.825 33.267 32.500 -0.096 0.000 0.824 214 K HN 0.021 nan 8.250 nan 0.000 0.516 215 V N 0.129 119.878 119.914 -0.274 0.000 2.743 215 V HA 0.105 4.222 4.120 -0.005 0.000 0.237 215 V C 0.675 176.239 176.094 -0.883 0.000 1.113 215 V CA 0.364 62.344 62.300 -0.533 0.000 1.141 215 V CB -0.041 31.450 31.823 -0.553 0.000 0.873 215 V HN -0.009 nan 8.190 nan 0.000 0.486 216 F N 1.368 121.025 119.950 -0.487 0.000 2.406 216 F HA 0.216 4.740 4.527 -0.005 0.000 0.327 216 F C 1.641 177.295 175.800 -0.244 0.000 1.153 216 F CA -0.067 57.715 58.000 -0.363 0.000 1.218 216 F CB 0.212 39.147 39.000 -0.109 0.000 1.215 216 F HN 0.017 nan 8.300 nan 0.000 0.570 217 D N 0.573 121.072 120.400 0.166 0.000 2.144 217 D HA -0.055 4.582 4.640 -0.005 0.000 0.200 217 D C 0.124 176.469 176.300 0.075 0.000 0.978 217 D CA 1.528 55.594 54.000 0.110 0.000 0.833 217 D CB 0.167 41.087 40.800 0.201 0.000 0.961 217 D HN 0.447 nan 8.370 nan 0.000 0.470 218 K N -0.206 120.266 120.400 0.121 0.000 2.502 218 K HA 0.589 4.906 4.320 -0.005 0.000 0.257 218 K C -1.214 175.357 176.600 -0.049 0.000 0.938 218 K CA -0.684 55.603 56.287 0.000 0.000 0.819 218 K CB 3.622 36.187 32.500 0.107 0.000 1.333 218 K HN -0.298 nan 8.250 nan 0.000 0.434 219 V N 2.385 122.138 119.914 -0.267 0.000 2.760 219 V HA 0.494 4.611 4.120 -0.005 0.000 0.309 219 V C -1.561 174.387 176.094 -0.243 0.000 1.077 219 V CA -0.851 61.320 62.300 -0.215 0.000 0.910 219 V CB 1.285 32.904 31.823 -0.341 0.000 1.008 219 V HN 0.648 nan 8.190 nan 0.000 0.424 220 Y N 3.328 123.670 120.300 0.070 0.000 2.605 220 Y HA 0.793 5.340 4.550 -0.005 0.000 0.343 220 Y C -0.432 175.665 175.900 0.328 0.000 1.036 220 Y CA -1.148 57.062 58.100 0.183 0.000 1.065 220 Y CB 1.974 40.557 38.460 0.205 0.000 1.288 220 Y HN 0.716 nan 8.280 nan 0.000 0.481 221 Y N -0.215 120.491 120.300 0.676 0.000 2.576 221 Y HA 0.849 5.396 4.550 -0.004 0.000 0.346 221 Y C -1.367 174.973 175.900 0.734 0.000 1.018 221 Y CA -2.223 56.242 58.100 0.608 0.000 1.050 221 Y CB 1.494 40.316 38.460 0.603 0.000 1.280 221 Y HN 0.609 nan 8.280 nan 0.000 0.474 222 Y N -0.765 119.918 120.300 0.638 0.000 2.750 222 Y HA 0.799 5.346 4.550 -0.005 0.000 0.335 222 Y C -1.349 174.792 175.900 0.402 0.000 1.252 222 Y CA -0.906 57.429 58.100 0.391 0.000 1.064 222 Y CB 0.970 39.422 38.460 -0.013 0.000 1.321 222 Y HN 0.966 nan 8.280 nan 0.000 0.451 223 S N 0.842 116.838 115.700 0.494 0.000 2.618 223 S HA 0.865 5.332 4.470 -0.005 0.000 0.277 223 S C -1.890 173.034 174.600 0.540 0.000 1.138 223 S CA -0.668 57.786 58.200 0.422 0.000 0.844 223 S CB 2.743 66.025 63.200 0.137 0.000 1.127 223 S HN 1.061 nan 8.310 nan 0.000 0.474 224 F N 1.163 121.364 119.950 0.417 0.000 2.628 224 F HA 0.599 5.123 4.527 -0.005 0.000 0.309 224 F C -2.768 173.216 175.800 0.306 0.000 1.108 224 F CA -1.728 56.479 58.000 0.345 0.000 0.971 224 F CB 2.509 41.724 39.000 0.357 0.000 1.279 224 F HN 0.459 nan 8.300 nan 0.000 0.441 225 P HA 0.173 nan 4.420 nan 0.000 0.273 225 P C -0.965 176.460 177.300 0.209 0.000 1.428 225 P CA 0.138 63.231 63.100 -0.012 0.000 0.995 225 P CB 0.910 32.518 31.700 -0.154 0.000 1.286 226 V N 5.979 126.043 119.914 0.251 0.000 2.481 226 V HA 0.275 4.392 4.120 -0.005 0.000 0.286 226 V C 0.982 177.054 176.094 -0.036 0.000 1.042 226 V CA -0.738 61.624 62.300 0.104 0.000 0.928 226 V CB 1.479 33.287 31.823 -0.025 0.000 0.986 226 V HN 0.376 nan 8.190 nan 0.000 0.462 227 I N 4.082 124.589 120.570 -0.106 0.000 2.325 227 I HA 0.557 4.725 4.170 -0.005 0.000 0.291 227 I C 1.214 177.219 176.117 -0.187 0.000 1.019 227 I CA 0.773 62.039 61.300 -0.056 0.000 1.302 227 I CB 0.951 38.989 38.000 0.064 0.000 1.401 227 I HN 0.922 nan 8.210 nan 0.000 0.485 228 G N 4.406 113.186 108.800 -0.033 0.000 2.253 228 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.209 228 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.209 228 G C -0.264 174.792 174.900 0.261 0.000 0.997 228 G CA -0.572 44.572 45.100 0.075 0.000 0.640 228 G HN 0.410 nan 8.290 nan 0.000 0.496 229 Y N 0.199 120.464 120.300 -0.058 0.000 2.630 229 Y HA 0.806 5.354 4.550 -0.005 0.000 0.337 229 Y C 0.641 176.579 175.900 0.063 0.000 1.051 229 Y CA -1.897 56.173 58.100 -0.049 0.000 1.121 229 Y CB 1.096 39.218 38.460 -0.563 0.000 1.299 229 Y HN 0.472 nan 8.280 nan 0.000 0.498 230 A N 1.276 124.236 122.820 0.233 0.000 2.475 230 A HA 0.364 4.681 4.320 -0.005 0.000 0.293 230 A C 0.523 178.251 177.584 0.240 0.000 1.252 230 A CA 0.109 52.146 52.037 -0.001 0.000 0.920 230 A CB -0.677 17.904 19.000 -0.698 0.000 1.125 230 A HN 0.541 nan 8.150 nan 0.000 0.528 231 S N 3.301 119.122 115.700 0.202 0.000 2.610 231 S HA 0.607 5.074 4.470 -0.005 0.000 0.273 231 S C -1.947 172.709 174.600 0.094 0.000 1.274 231 S CA -1.220 57.107 58.200 0.211 0.000 1.023 231 S CB 0.418 63.717 63.200 0.164 0.000 0.962 231 S HN 0.691 nan 8.310 nan 0.000 0.523 232 P HA 0.194 nan 4.420 nan 0.000 0.276 232 P C -1.020 176.365 177.300 0.141 0.000 1.244 232 P CA -0.658 62.488 63.100 0.077 0.000 0.801 232 P CB 0.520 32.190 31.700 -0.051 0.000 1.006 233 W N 0.964 122.289 121.300 0.042 0.000 2.496 233 W HA 0.522 5.180 4.660 -0.005 0.000 0.327 233 W C -0.734 175.700 176.519 -0.141 0.000 1.086 233 W CA -0.543 56.788 57.345 -0.025 0.000 1.222 233 W CB 2.364 31.877 29.460 0.088 0.000 1.304 233 W HN 0.423 nan 8.180 nan 0.000 0.547 234 A N 4.258 126.720 122.820 -0.598 0.000 2.295 234 A HA 0.802 5.119 4.320 -0.005 0.000 0.318 234 A C -1.766 175.461 177.584 -0.595 0.000 1.134 234 A CA -0.293 51.451 52.037 -0.489 0.000 0.827 234 A CB 0.783 19.325 19.000 -0.763 0.000 1.136 234 A HN 0.511 nan 8.150 nan 0.000 0.493 235 F N -0.202 119.626 119.950 -0.203 0.000 2.588 235 F HA 0.622 5.146 4.527 -0.004 0.000 0.310 235 F C -0.296 175.452 175.800 -0.086 0.000 1.082 235 F CA -0.459 57.365 58.000 -0.293 0.000 0.929 235 F CB 2.080 40.456 39.000 -1.041 0.000 1.254 235 F HN 0.354 nan 8.300 nan 0.000 0.455 236 L N 2.720 124.069 121.223 0.212 0.000 2.362 236 L HA 0.804 5.142 4.340 -0.005 0.000 0.271 236 L C -1.205 175.735 176.870 0.116 0.000 1.002 236 L CA -1.039 53.941 54.840 0.235 0.000 0.818 236 L CB 2.234 44.428 42.059 0.226 0.000 1.298 236 L HN 0.303 nan 8.230 nan 0.000 0.420 237 V N 1.339 121.292 119.914 0.064 0.000 2.487 237 V HA 0.678 4.795 4.120 -0.005 0.000 0.298 237 V C 0.178 176.168 176.094 -0.172 0.000 1.028 237 V CA -0.525 61.716 62.300 -0.098 0.000 0.860 237 V CB 1.834 33.418 31.823 -0.398 0.000 0.991 237 V HN 0.852 nan 8.190 nan 0.000 0.427 238 G N 3.273 111.848 108.800 -0.375 0.000 2.478 238 G HA2 0.627 4.584 3.960 -0.005 0.000 0.317 238 G HA3 0.627 4.584 3.960 -0.005 0.000 0.317 238 G C -1.165 173.573 174.900 -0.271 0.000 1.259 238 G CA -0.427 44.106 45.100 -0.946 0.000 0.933 238 G HN 0.521 nan 8.290 nan 0.000 0.478 239 V N 2.062 122.041 119.914 0.109 0.000 2.581 239 V HA 0.544 4.661 4.120 -0.005 0.000 0.303 239 V C 0.047 176.406 176.094 0.443 0.000 1.041 239 V CA -0.883 61.590 62.300 0.287 0.000 0.907 239 V CB 1.938 33.937 31.823 0.293 0.000 0.994 239 V HN 0.766 nan 8.190 nan 0.000 0.442 240 K N 3.217 123.829 120.400 0.353 0.000 2.358 240 K HA 0.686 5.004 4.320 -0.005 0.000 0.260 240 K C 0.168 176.869 176.600 0.169 0.000 0.956 240 K CA 0.569 57.026 56.287 0.284 0.000 0.834 240 K CB 1.258 33.770 32.500 0.020 0.000 1.102 240 K HN 1.144 nan 8.250 nan 0.000 0.431 241 G N 1.669 110.566 108.800 0.162 0.000 2.548 241 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.208 241 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.208 241 G C 0.124 175.082 174.900 0.097 0.000 1.308 241 G CA -0.123 45.038 45.100 0.101 0.000 0.924 241 G HN 0.830 nan 8.290 nan 0.000 0.540 242 S N -0.497 115.238 115.700 0.059 0.000 2.754 242 S HA 0.398 4.865 4.470 -0.005 0.000 0.223 242 S C 0.995 175.625 174.600 0.051 0.000 0.951 242 S CA 0.386 58.618 58.200 0.052 0.000 0.954 242 S CB -0.390 62.826 63.200 0.027 0.000 0.780 242 S HN 0.705 nan 8.310 nan 0.000 0.509 243 I N 2.574 123.183 120.570 0.065 0.000 2.471 243 I HA 0.160 4.327 4.170 -0.005 0.000 0.286 243 I C 0.057 176.252 176.117 0.129 0.000 1.079 243 I CA -0.204 61.133 61.300 0.062 0.000 1.398 243 I CB 0.576 38.612 38.000 0.060 0.000 1.403 243 I HN 0.125 nan 8.210 nan 0.000 0.530 244 D N 6.386 126.840 120.400 0.091 0.000 2.443 244 D HA 0.041 4.678 4.640 -0.005 0.000 0.221 244 D C 0.501 176.820 176.300 0.031 0.000 1.097 244 D CA -0.383 53.686 54.000 0.115 0.000 0.865 244 D CB 0.641 41.484 40.800 0.072 0.000 1.034 244 D HN 0.375 nan 8.370 nan 0.000 0.511 245 F N 3.831 123.609 119.950 -0.287 0.000 2.451 245 F HA -0.086 4.438 4.527 -0.005 0.000 0.299 245 F C 1.627 177.353 175.800 -0.124 0.000 1.101 245 F CA 0.819 58.561 58.000 -0.431 0.000 1.436 245 F CB 0.119 38.442 39.000 -1.127 0.000 1.074 245 F HN 0.360 nan 8.300 nan 0.000 0.553 246 M N 0.120 119.617 119.600 -0.172 0.000 2.686 246 M HA 0.022 4.499 4.480 -0.005 0.000 0.246 246 M C 0.082 176.400 176.300 0.029 0.000 1.096 246 M CA 0.853 56.104 55.300 -0.082 0.000 1.076 246 M CB -1.176 31.372 32.600 -0.087 0.000 1.504 246 M HN -0.067 nan 8.290 nan 0.000 0.524 247 K N 0.509 120.845 120.400 -0.108 0.000 2.324 247 K HA 0.658 4.975 4.320 -0.005 0.000 0.253 247 K C -0.712 175.695 176.600 -0.321 0.000 0.932 247 K CA -0.580 55.617 56.287 -0.150 0.000 0.799 247 K CB 3.068 35.522 32.500 -0.078 0.000 1.154 247 K HN -0.030 nan 8.250 nan 0.000 0.425 248 V N -2.002 117.690 119.914 -0.371 0.000 3.102 248 V HA 0.424 4.541 4.120 -0.005 0.000 0.312 248 V C -0.728 175.265 176.094 -0.169 0.000 1.135 248 V CA -1.015 61.080 62.300 -0.342 0.000 1.022 248 V CB 2.028 33.541 31.823 -0.516 0.000 1.056 248 V HN 0.710 nan 8.190 nan 0.000 0.436 249 D N 1.605 121.947 120.400 -0.097 0.000 2.422 249 D HA 0.456 5.093 4.640 -0.005 0.000 0.227 249 D C 1.127 177.396 176.300 -0.052 0.000 1.190 249 D CA 0.565 54.534 54.000 -0.052 0.000 0.905 249 D CB 1.484 42.277 40.800 -0.012 0.000 1.034 249 D HN 0.867 nan 8.370 nan 0.000 0.507 250 A N 4.644 127.425 122.820 -0.065 0.000 1.940 250 A HA -0.185 4.133 4.320 -0.005 0.000 0.219 250 A C 1.945 179.495 177.584 -0.057 0.000 1.176 250 A CA 1.063 53.058 52.037 -0.069 0.000 0.631 250 A CB -0.111 18.851 19.000 -0.064 0.000 0.814 250 A HN 0.522 nan 8.150 nan 0.000 0.446 251 E N 0.289 120.464 120.200 -0.041 0.000 2.051 251 E HA -0.165 4.182 4.350 -0.005 0.000 0.192 251 E C 1.974 178.553 176.600 -0.035 0.000 0.991 251 E CA 1.354 57.733 56.400 -0.036 0.000 0.799 251 E CB -0.335 29.350 29.700 -0.025 0.000 0.748 251 E HN 0.674 nan 8.360 nan 0.000 0.449 252 K N -0.021 120.367 120.400 -0.020 0.000 2.097 252 K HA -0.073 4.244 4.320 -0.005 0.000 0.206 252 K C 2.215 178.791 176.600 -0.040 0.000 1.049 252 K CA 1.082 57.363 56.287 -0.010 0.000 0.933 252 K CB -0.309 32.216 32.500 0.042 0.000 0.717 252 K HN 0.135 nan 8.250 nan 0.000 0.442 253 G N 1.738 110.514 108.800 -0.041 0.000 2.422 253 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.218 253 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.218 253 G C 1.522 176.351 174.900 -0.118 0.000 1.146 253 G CA 0.861 45.915 45.100 -0.077 0.000 0.769 253 G HN 0.158 nan 8.290 nan 0.000 0.547 254 K N 0.613 120.956 120.400 -0.096 0.000 2.147 254 K HA -0.007 4.310 4.320 -0.005 0.000 0.205 254 K C 2.331 178.874 176.600 -0.096 0.000 1.049 254 K CA 1.083 57.314 56.287 -0.093 0.000 0.936 254 K CB -0.112 32.346 32.500 -0.071 0.000 0.722 254 K HN 0.246 nan 8.250 nan 0.000 0.446 255 K N -0.044 120.299 120.400 -0.095 0.000 2.442 255 K HA -0.026 4.291 4.320 -0.005 0.000 0.198 255 K C 1.575 178.096 176.600 -0.132 0.000 1.042 255 K CA 0.741 56.970 56.287 -0.097 0.000 0.958 255 K CB 0.048 32.498 32.500 -0.083 0.000 0.766 255 K HN 0.137 nan 8.250 nan 0.000 0.474 256 L N -0.410 120.704 121.223 -0.182 0.000 2.179 256 L HA 0.056 4.393 4.340 -0.005 0.000 0.208 256 L C 1.155 177.924 176.870 -0.169 0.000 1.096 256 L CA 0.529 55.225 54.840 -0.240 0.000 0.779 256 L CB -0.426 41.392 42.059 -0.402 0.000 0.922 256 L HN 0.350 nan 8.230 nan 0.000 0.443 257 G N 1.430 110.149 108.800 -0.134 0.000 2.314 257 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.292 257 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.292 257 G C 0.126 174.979 174.900 -0.079 0.000 1.059 257 G CA -0.171 44.873 45.100 -0.093 0.000 0.982 257 G HN 0.189 nan 8.290 nan 0.000 0.505 258 L N -1.099 120.066 121.223 -0.096 0.000 2.473 258 L HA 0.281 4.618 4.340 -0.005 0.000 0.268 258 L C 1.524 178.384 176.870 -0.016 0.000 1.215 258 L CA 0.158 54.977 54.840 -0.035 0.000 0.823 258 L CB 0.442 42.483 42.059 -0.031 0.000 1.099 258 L HN 0.350 nan 8.230 nan 0.000 0.483 259 E N 0.120 120.343 120.200 0.039 0.000 2.447 259 E HA 0.013 4.360 4.350 -0.005 0.000 0.204 259 E C 0.309 176.729 176.600 -0.300 0.000 0.977 259 E CA 0.431 56.760 56.400 -0.118 0.000 0.950 259 E CB 0.565 30.194 29.700 -0.119 0.000 0.975 259 E HN 0.575 nan 8.360 nan 0.000 0.496 260 Y N -1.207 119.172 120.300 0.131 0.000 2.972 260 Y HA 0.100 4.647 4.550 -0.005 0.000 0.229 260 Y C 0.467 176.569 175.900 0.336 0.000 0.980 260 Y CA -0.535 57.724 58.100 0.266 0.000 1.475 260 Y CB -0.186 38.435 38.460 0.269 0.000 1.459 260 Y HN -0.070 nan 8.280 nan 0.000 0.460 261 Y N 3.166 123.559 120.300 0.155 0.000 2.620 261 Y HA 0.169 4.716 4.550 -0.005 0.000 0.330 261 Y C -0.411 175.547 175.900 0.095 0.000 1.186 261 Y CA -0.811 57.323 58.100 0.058 0.000 1.467 261 Y CB 0.243 38.621 38.460 -0.136 0.000 1.262 261 Y HN 0.109 nan 8.280 nan 0.000 0.550 262 D N 8.539 128.698 120.400 -0.401 0.000 2.472 262 D HA 0.297 4.934 4.640 -0.005 0.000 0.234 262 D C -2.187 173.672 176.300 -0.734 0.000 1.088 262 D CA -2.405 51.332 54.000 -0.437 0.000 0.882 262 D CB 1.699 42.414 40.800 -0.142 0.000 1.037 262 D HN 0.350 nan 8.370 nan 0.000 0.520 263 P HA -0.054 nan 4.420 nan 0.000 0.221 263 P C 0.576 177.740 177.300 -0.227 0.000 1.145 263 P CA 0.693 63.467 63.100 -0.544 0.000 0.795 263 P CB 0.454 31.955 31.700 -0.331 0.000 0.775 264 D N -0.876 119.413 120.400 -0.186 0.000 2.347 264 D HA -0.032 4.605 4.640 -0.005 0.000 0.215 264 D C 0.772 177.043 176.300 -0.049 0.000 0.976 264 D CA 0.952 54.896 54.000 -0.094 0.000 0.884 264 D CB 0.042 40.793 40.800 -0.082 0.000 0.915 264 D HN 0.151 nan 8.370 nan 0.000 0.526 265 K N 0.042 120.408 120.400 -0.057 0.000 3.045 265 K HA 0.069 4.386 4.320 -0.005 0.000 0.211 265 K C 0.614 177.244 176.600 0.051 0.000 1.141 265 K CA -0.388 55.900 56.287 0.002 0.000 1.036 265 K CB 0.338 32.834 32.500 -0.007 0.000 0.851 265 K HN 0.084 nan 8.250 nan 0.000 0.462 266 H N 2.774 121.826 119.070 -0.031 0.000 2.426 266 H HA -0.153 4.400 4.556 -0.005 0.000 0.298 266 H C 1.808 177.218 175.328 0.137 0.000 1.107 266 H CA 2.340 58.407 56.048 0.031 0.000 1.298 266 H CB 0.590 30.355 29.762 0.005 0.000 1.377 266 H HN 0.307 nan 8.280 nan 0.000 0.519 267 E N -0.019 120.265 120.200 0.138 0.000 2.265 267 E HA -0.138 4.209 4.350 -0.005 0.000 0.196 267 E C 1.707 178.426 176.600 0.199 0.000 0.996 267 E CA 1.578 58.091 56.400 0.190 0.000 0.832 267 E CB -0.798 28.976 29.700 0.123 0.000 0.756 267 E HN 0.647 nan 8.360 nan 0.000 0.491 268 T N -1.469 113.141 114.554 0.094 0.000 3.148 268 T HA 0.074 4.421 4.350 -0.005 0.000 0.253 268 T C 1.676 176.398 174.700 0.037 0.000 1.134 268 T CA 0.207 62.356 62.100 0.081 0.000 1.051 268 T CB -0.148 68.756 68.868 0.060 0.000 0.959 268 T HN 0.091 nan 8.240 nan 0.000 0.525 269 L N 0.118 121.264 121.223 -0.128 0.000 2.395 269 L HA 0.394 4.731 4.340 -0.005 0.000 0.218 269 L C 0.662 177.324 176.870 -0.346 0.000 1.130 269 L CA 1.000 55.662 54.840 -0.296 0.000 0.826 269 L CB -0.587 41.027 42.059 -0.742 0.000 0.941 269 L HN 0.285 nan 8.230 nan 0.000 0.451 270 F N -0.504 119.501 119.950 0.092 0.000 2.713 270 F HA 0.279 4.803 4.527 -0.005 0.000 0.294 270 F C 1.103 177.039 175.800 0.228 0.000 1.152 270 F CA -0.389 57.717 58.000 0.176 0.000 1.385 270 F CB -0.758 38.277 39.000 0.060 0.000 0.981 270 F HN 0.083 nan 8.300 nan 0.000 0.514 271 Q N 2.019 121.972 119.800 0.256 0.000 2.337 271 Q HA 0.375 4.712 4.340 -0.005 0.000 0.270 271 Q C -0.661 175.433 176.000 0.158 0.000 1.002 271 Q CA 0.037 55.947 55.803 0.178 0.000 0.888 271 Q CB 0.782 29.573 28.738 0.089 0.000 1.222 271 Q HN 0.304 nan 8.270 nan 0.000 0.400 272 M N 5.120 124.774 119.600 0.090 0.000 2.333 272 M HA 0.378 4.855 4.480 -0.005 0.000 0.286 272 M C -2.630 173.601 176.300 -0.115 0.000 1.113 272 M CA -1.566 53.694 55.300 -0.066 0.000 0.959 272 M CB 1.892 34.441 32.600 -0.086 0.000 1.776 272 M HN 0.392 nan 8.290 nan 0.000 0.492 273 P HA 0.156 nan 4.420 nan 0.000 0.261 273 P C 0.153 177.349 177.300 -0.174 0.000 1.173 273 P CA 0.100 63.117 63.100 -0.138 0.000 0.760 273 P CB 0.553 32.144 31.700 -0.181 0.000 0.783 274 R N 3.502 123.990 120.500 -0.020 0.000 2.096 274 R HA -0.252 4.085 4.340 -0.005 0.000 0.240 274 R C 2.053 178.350 176.300 -0.005 0.000 1.139 274 R CA 2.031 58.134 56.100 0.006 0.000 0.952 274 R CB -0.811 29.530 30.300 0.067 0.000 0.854 274 R HN 0.658 nan 8.270 nan 0.000 0.436 275 Y N -0.761 119.538 120.300 -0.002 0.000 2.256 275 Y HA -0.104 4.444 4.550 -0.004 0.000 0.288 275 Y C 1.702 177.587 175.900 -0.024 0.000 1.155 275 Y CA 1.164 59.260 58.100 -0.006 0.000 1.203 275 Y CB -0.422 38.039 38.460 0.002 0.000 0.980 275 Y HN 0.040 nan 8.280 nan 0.000 0.530 276 I N -0.166 119.979 120.570 -0.708 0.000 2.286 276 I HA -0.194 3.973 4.170 -0.005 0.000 0.245 276 I C 2.278 178.215 176.117 -0.300 0.000 1.104 276 I CA 0.905 61.879 61.300 -0.543 0.000 1.397 276 I CB -0.394 37.202 38.000 -0.674 0.000 1.072 276 I HN 0.154 nan 8.210 nan 0.000 0.417 277 V N 0.683 120.430 119.914 -0.278 0.000 2.407 277 V HA -0.300 3.817 4.120 -0.005 0.000 0.248 277 V C 2.328 178.359 176.094 -0.105 0.000 1.055 277 V CA 1.783 63.960 62.300 -0.205 0.000 1.049 277 V CB -0.761 31.005 31.823 -0.095 0.000 0.662 277 V HN 0.497 nan 8.190 nan 0.000 0.455 278 Q N -0.984 118.783 119.800 -0.055 0.000 2.364 278 Q HA -0.060 4.277 4.340 -0.005 0.000 0.207 278 Q C 2.040 178.035 176.000 -0.007 0.000 0.970 278 Q CA 1.160 56.960 55.803 -0.005 0.000 0.888 278 Q CB -0.130 28.628 28.738 0.033 0.000 0.951 278 Q HN 0.600 nan 8.270 nan 0.000 0.469 279 M N 0.037 119.618 119.600 -0.032 0.000 2.509 279 M HA 0.092 4.569 4.480 -0.005 0.000 0.250 279 M C 0.493 176.762 176.300 -0.051 0.000 1.132 279 M CA 0.097 55.387 55.300 -0.018 0.000 1.080 279 M CB 0.293 32.895 32.600 0.004 0.000 1.408 279 M HN 0.125 nan 8.290 nan 0.000 0.484 280 L N 0.000 121.150 121.223 -0.122 0.000 2.949 280 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 280 L CA 0.000 54.724 54.840 -0.193 0.000 0.813 280 L CB 0.000 41.859 42.059 -0.334 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502