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 1w5o_1_B DATA FIRST_RESID 7 DATA SEQUENCE NRAYPYTRLR RNRRDDFSRR LVRENVLTVD DLILPVFVLD GVNQRESIPS DATA SEQUENCE MPGVERLSID QLLIEAEEWV ALGIPALALF PVTPVEKKSL DAAEAYNPEG DATA SEQUENCE IAQRATRALR ERFPELGIIT DVCLCPFTTH GQCGILDDDG YVLNDVSIDV DATA SEQUENCE LVRQALSHAE AGAQVVAPSD MMDGRIGAIR EALESAGHTN VRVMAYSAKY DATA SEQUENCE ASAYYGPFRD AVGSXXXXXX XNKATYQMDP ANSDEALHEV AADLAEGADM DATA SEQUENCE VMVKPGMPYL DIVRRVKDEF RAPTFVYQVS GEYAMHMGAI QNGWLAESVI DATA SEQUENCE LESLTAFKRA GADGILTYFA KQAAEQLRRG 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.492 175.510 -0.030 0.000 1.280 7 N CA 0.000 53.032 53.050 -0.029 0.000 0.885 7 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 8 R N 1.411 121.906 120.500 -0.008 0.000 2.401 8 R HA 0.639 4.979 4.340 0.000 0.000 0.299 8 R C -0.445 175.878 176.300 0.039 0.000 1.064 8 R CA 0.090 56.197 56.100 0.012 0.000 1.000 8 R CB 0.627 30.941 30.300 0.023 0.000 0.973 8 R HN 0.263 nan 8.270 nan 0.000 0.438 9 A N 3.223 126.084 122.820 0.067 0.000 2.520 9 A HA 0.225 4.545 4.320 0.000 0.000 0.298 9 A C -1.449 176.255 177.584 0.200 0.000 1.051 9 A CA -0.788 51.322 52.037 0.121 0.000 0.690 9 A CB 0.859 19.910 19.000 0.085 0.000 1.281 9 A HN 0.731 nan 8.150 nan 0.000 0.402 10 Y N 4.247 124.596 120.300 0.082 0.000 2.712 10 Y HA 0.336 4.886 4.550 0.000 0.000 0.333 10 Y C -1.030 174.936 175.900 0.110 0.000 1.225 10 Y CA -0.137 58.010 58.100 0.078 0.000 1.499 10 Y CB 0.931 39.414 38.460 0.038 0.000 1.288 10 Y HN 0.536 nan 8.280 nan 0.000 0.575 11 P HA 0.021 nan 4.420 nan 0.000 0.268 11 P C 0.447 177.538 177.300 -0.348 0.000 1.329 11 P CA 0.546 63.111 63.100 -0.891 0.000 0.899 11 P CB 0.094 31.110 31.700 -1.140 0.000 1.378 12 Y N 1.225 121.415 120.300 -0.184 0.000 2.145 12 Y HA -0.084 4.466 4.550 0.000 0.000 0.286 12 Y C 1.203 177.069 175.900 -0.057 0.000 1.145 12 Y CA 1.335 59.378 58.100 -0.096 0.000 1.148 12 Y CB -1.037 37.389 38.460 -0.057 0.000 0.981 12 Y HN -0.121 nan 8.280 nan 0.000 0.507 13 T N 2.563 117.208 114.554 0.153 0.000 2.733 13 T HA 0.445 4.795 4.350 0.000 0.000 0.294 13 T C -0.294 174.471 174.700 0.109 0.000 0.956 13 T CA -0.593 61.570 62.100 0.104 0.000 0.987 13 T CB 0.455 69.382 68.868 0.099 0.000 0.920 13 T HN 0.053 nan 8.240 nan 0.000 0.470 14 R N 3.174 123.721 120.500 0.079 0.000 2.371 14 R HA 0.346 4.687 4.340 0.000 0.000 0.312 14 R C 0.837 177.176 176.300 0.065 0.000 0.980 14 R CA -0.500 55.665 56.100 0.108 0.000 0.867 14 R CB 1.027 31.375 30.300 0.080 0.000 1.163 14 R HN 0.572 nan 8.270 nan 0.000 0.492 15 L N 1.960 123.221 121.223 0.063 0.000 2.456 15 L HA -0.068 4.272 4.340 0.000 0.000 0.224 15 L C 1.909 178.786 176.870 0.012 0.000 1.148 15 L CA 1.159 56.016 54.840 0.029 0.000 0.825 15 L CB -0.202 41.870 42.059 0.022 0.000 0.937 15 L HN 0.432 nan 8.230 nan 0.000 0.450 16 R N -0.132 120.381 120.500 0.020 0.000 2.235 16 R HA -0.056 4.284 4.340 0.000 0.000 0.213 16 R C 2.249 178.544 176.300 -0.008 0.000 1.059 16 R CA 0.466 56.569 56.100 0.004 0.000 0.997 16 R CB -0.125 30.183 30.300 0.014 0.000 0.884 16 R HN 0.408 nan 8.270 nan 0.000 0.462 17 R N 0.521 121.020 120.500 -0.003 0.000 2.083 17 R HA -0.080 4.260 4.340 0.000 0.000 0.237 17 R C 1.661 177.932 176.300 -0.048 0.000 1.137 17 R CA 1.285 57.377 56.100 -0.014 0.000 0.951 17 R CB -0.348 29.951 30.300 -0.003 0.000 0.851 17 R HN 0.213 nan 8.270 nan 0.000 0.434 18 N N 0.879 119.545 118.700 -0.056 0.000 2.289 18 N HA -0.108 4.632 4.740 0.000 0.000 0.184 18 N C 1.483 176.913 175.510 -0.133 0.000 1.016 18 N CA 0.976 53.962 53.050 -0.106 0.000 0.872 18 N CB -0.113 38.325 38.487 -0.082 0.000 0.973 18 N HN 0.259 nan 8.380 nan 0.000 0.433 19 R N 0.344 120.793 120.500 -0.085 0.000 2.307 19 R HA 0.056 4.396 4.340 0.000 0.000 0.199 19 R C 1.779 178.032 176.300 -0.078 0.000 1.000 19 R CA 0.172 56.225 56.100 -0.078 0.000 1.023 19 R CB 0.065 30.337 30.300 -0.047 0.000 0.908 19 R HN 0.040 nan 8.270 nan 0.000 0.473 20 R N 1.230 121.681 120.500 -0.082 0.000 2.092 20 R HA -0.035 4.305 4.340 0.000 0.000 0.231 20 R C -0.237 176.037 176.300 -0.044 0.000 1.119 20 R CA 1.366 57.439 56.100 -0.046 0.000 0.970 20 R CB 0.154 30.439 30.300 -0.024 0.000 0.864 20 R HN 0.059 nan 8.270 nan 0.000 0.440 21 D N -1.441 118.895 120.400 -0.108 0.000 2.601 21 D HA 0.051 4.691 4.640 0.000 0.000 0.230 21 D C -0.347 175.869 176.300 -0.140 0.000 1.106 21 D CA -0.433 53.527 54.000 -0.067 0.000 0.873 21 D CB 1.689 42.514 40.800 0.043 0.000 1.515 21 D HN -0.076 nan 8.370 nan 0.000 0.468 22 D N 0.474 120.861 120.400 -0.022 0.000 2.133 22 D HA -0.211 4.429 4.640 0.000 0.000 0.195 22 D C 1.884 178.163 176.300 -0.035 0.000 0.997 22 D CA 1.517 55.509 54.000 -0.014 0.000 0.840 22 D CB -0.061 40.763 40.800 0.041 0.000 0.947 22 D HN 0.468 nan 8.370 nan 0.000 0.452 23 F N 0.412 120.362 119.950 0.001 0.000 2.186 23 F HA -0.017 4.510 4.527 0.000 0.000 0.299 23 F C 2.336 178.137 175.800 0.001 0.000 1.090 23 F CA 1.359 59.359 58.000 0.001 0.000 1.307 23 F CB -1.105 37.895 39.000 0.001 0.000 1.019 23 F HN 0.001 nan 8.300 nan 0.000 0.489 24 S N 0.781 115.673 115.700 -1.346 0.000 2.387 24 S HA -0.063 4.407 4.470 0.000 0.000 0.226 24 S C 1.978 176.365 174.600 -0.356 0.000 1.026 24 S CA 0.516 58.193 58.200 -0.871 0.000 0.972 24 S CB -0.730 61.888 63.200 -0.970 0.000 0.814 24 S HN 0.488 nan 8.310 nan 0.000 0.477 25 R N 1.328 121.660 120.500 -0.280 0.000 2.091 25 R HA 0.024 4.364 4.340 0.000 0.000 0.238 25 R C 2.718 178.963 176.300 -0.091 0.000 1.136 25 R CA 1.610 57.625 56.100 -0.141 0.000 0.959 25 R CB -0.305 29.934 30.300 -0.102 0.000 0.856 25 R HN 0.464 nan 8.270 nan 0.000 0.437 26 R N 0.413 120.869 120.500 -0.074 0.000 2.092 26 R HA -0.036 4.304 4.340 0.000 0.000 0.231 26 R C 2.346 178.637 176.300 -0.015 0.000 1.119 26 R CA 0.994 57.080 56.100 -0.023 0.000 0.970 26 R CB -0.273 30.037 30.300 0.016 0.000 0.864 26 R HN 0.191 nan 8.270 nan 0.000 0.440 27 L N 0.524 121.735 121.223 -0.021 0.000 2.093 27 L HA -0.111 4.229 4.340 0.000 0.000 0.208 27 L C 2.207 179.068 176.870 -0.015 0.000 1.085 27 L CA 0.918 55.760 54.840 0.004 0.000 0.755 27 L CB -0.237 41.838 42.059 0.026 0.000 0.904 27 L HN 0.159 nan 8.230 nan 0.000 0.435 28 V N -3.154 116.735 119.914 -0.041 0.000 3.650 28 V HA 0.094 4.214 4.120 0.000 0.000 0.271 28 V C 1.290 177.367 176.094 -0.028 0.000 1.281 28 V CA -0.341 61.939 62.300 -0.033 0.000 1.120 28 V CB -0.594 31.202 31.823 -0.045 0.000 0.856 28 V HN 0.249 nan 8.190 nan 0.000 0.443 29 R N 1.548 122.030 120.500 -0.029 0.000 2.486 29 R HA -0.023 4.317 4.340 0.000 0.000 0.303 29 R C 0.992 177.281 176.300 -0.018 0.000 0.958 29 R CA 0.700 56.785 56.100 -0.025 0.000 1.077 29 R CB 0.239 30.525 30.300 -0.022 0.000 0.921 29 R HN 0.606 nan 8.270 nan 0.000 0.406 30 E N 2.492 122.681 120.200 -0.018 0.000 2.299 30 E HA 0.006 4.356 4.350 0.000 0.000 0.193 30 E C -0.141 176.451 176.600 -0.013 0.000 0.998 30 E CA 0.516 56.907 56.400 -0.014 0.000 0.851 30 E CB 0.265 29.955 29.700 -0.015 0.000 0.795 30 E HN 0.567 nan 8.360 nan 0.000 0.492 31 N N -0.002 118.690 118.700 -0.014 0.000 2.329 31 N HA 0.350 5.090 4.740 0.000 0.000 0.282 31 N C -1.750 173.754 175.510 -0.011 0.000 1.198 31 N CA -0.359 52.684 53.050 -0.012 0.000 0.790 31 N CB 3.042 41.522 38.487 -0.013 0.000 1.579 31 N HN -0.157 nan 8.380 nan 0.000 0.475 32 V N 1.420 121.329 119.914 -0.008 0.000 2.888 32 V HA 0.437 4.557 4.120 0.000 0.000 0.309 32 V C -1.216 174.876 176.094 -0.004 0.000 1.114 32 V CA -0.792 61.505 62.300 -0.006 0.000 0.940 32 V CB 2.456 34.276 31.823 -0.004 0.000 1.021 32 V HN 0.556 nan 8.190 nan 0.000 0.426 33 L N 5.969 127.191 121.223 -0.001 0.000 2.331 33 L HA 0.804 5.144 4.340 0.000 0.000 0.278 33 L C 0.302 177.173 176.870 0.003 0.000 1.106 33 L CA 1.120 55.962 54.840 0.004 0.000 0.824 33 L CB 1.466 43.532 42.059 0.010 0.000 1.142 33 L HN 0.994 nan 8.230 nan 0.000 0.443 34 T N 0.794 115.349 114.554 0.001 0.000 2.887 34 T HA 0.382 4.732 4.350 0.000 0.000 0.292 34 T C 1.016 175.716 174.700 0.001 0.000 1.087 34 T CA -0.176 61.925 62.100 0.002 0.000 1.009 34 T CB 1.114 69.983 68.868 0.001 0.000 1.203 34 T HN 0.615 nan 8.240 nan 0.000 0.518 35 V N -1.209 118.707 119.914 0.003 0.000 2.913 35 V HA 0.022 4.142 4.120 0.000 0.000 0.260 35 V C 1.627 177.718 176.094 -0.006 0.000 1.098 35 V CA 1.544 63.844 62.300 -0.000 0.000 1.121 35 V CB -1.116 30.710 31.823 0.006 0.000 0.714 35 V HN 0.802 nan 8.190 nan 0.000 0.487 36 D N 1.164 121.562 120.400 -0.003 0.000 2.351 36 D HA -0.104 4.536 4.640 0.000 0.000 0.216 36 D C 1.354 177.650 176.300 -0.006 0.000 0.968 36 D CA 1.366 55.365 54.000 -0.002 0.000 0.899 36 D CB -0.171 40.629 40.800 0.000 0.000 0.907 36 D HN 0.580 nan 8.370 nan 0.000 0.514 37 D N -0.475 119.916 120.400 -0.015 0.000 2.369 37 D HA 0.101 4.742 4.640 0.000 0.000 0.211 37 D C 0.490 176.771 176.300 -0.032 0.000 1.077 37 D CA 0.010 53.992 54.000 -0.029 0.000 0.842 37 D CB 0.959 41.742 40.800 -0.028 0.000 0.947 37 D HN 0.204 nan 8.370 nan 0.000 0.509 38 L N 1.184 122.385 121.223 -0.035 0.000 2.307 38 L HA 0.499 4.840 4.340 0.000 0.000 0.284 38 L C -0.214 176.594 176.870 -0.104 0.000 1.023 38 L CA -0.593 54.206 54.840 -0.067 0.000 0.810 38 L CB 2.161 44.185 42.059 -0.057 0.000 1.231 38 L HN -0.324 nan 8.230 nan 0.000 0.423 39 I N 4.050 124.521 120.570 -0.164 0.000 2.436 39 I HA 0.281 4.451 4.170 0.000 0.000 0.289 39 I C -0.861 175.056 176.117 -0.334 0.000 1.010 39 I CA -0.666 60.496 61.300 -0.230 0.000 1.098 39 I CB 2.371 40.233 38.000 -0.229 0.000 1.266 39 I HN 0.336 nan 8.210 nan 0.000 0.434 40 L N 9.907 130.898 121.223 -0.386 0.000 2.262 40 L HA 0.610 4.950 4.340 0.000 0.000 0.288 40 L C -2.541 174.037 176.870 -0.486 0.000 1.035 40 L CA -1.853 52.684 54.840 -0.504 0.000 0.820 40 L CB 0.670 42.297 42.059 -0.720 0.000 1.204 40 L HN 0.227 nan 8.230 nan 0.000 0.424 41 P HA 0.308 nan 4.420 nan 0.000 0.280 41 P C -1.334 175.793 177.300 -0.289 0.000 1.244 41 P CA -0.212 62.692 63.100 -0.328 0.000 0.784 41 P CB 1.351 32.782 31.700 -0.448 0.000 0.913 42 V N 3.445 123.243 119.914 -0.192 0.000 2.709 42 V HA 0.434 4.554 4.120 0.000 0.000 0.308 42 V C -0.521 175.470 176.094 -0.171 0.000 1.062 42 V CA -0.507 61.704 62.300 -0.148 0.000 0.901 42 V CB 1.545 33.360 31.823 -0.012 0.000 1.003 42 V HN 0.283 nan 8.190 nan 0.000 0.425 43 F N 2.592 122.652 119.950 0.183 0.000 2.415 43 F HA 0.650 5.177 4.527 0.000 0.000 0.348 43 F C 0.154 176.006 175.800 0.087 0.000 1.119 43 F CA -0.744 57.327 58.000 0.118 0.000 1.069 43 F CB 1.774 40.778 39.000 0.006 0.000 1.124 43 F HN 0.163 nan 8.300 nan 0.000 0.472 44 V N 5.392 125.450 119.914 0.240 0.000 2.417 44 V HA 0.412 4.532 4.120 0.000 0.000 0.291 44 V C 0.061 176.221 176.094 0.110 0.000 1.024 44 V CA -0.836 61.553 62.300 0.148 0.000 0.861 44 V CB 1.512 33.400 31.823 0.107 0.000 0.985 44 V HN 0.571 nan 8.190 nan 0.000 0.436 45 L N 2.450 123.724 121.223 0.084 0.000 2.416 45 L HA 0.446 4.786 4.340 0.000 0.000 0.262 45 L C 1.282 178.178 176.870 0.044 0.000 1.093 45 L CA -0.370 54.500 54.840 0.051 0.000 0.801 45 L CB 1.012 43.094 42.059 0.039 0.000 1.191 45 L HN 0.605 nan 8.230 nan 0.000 0.459 46 D N 0.059 120.478 120.400 0.031 0.000 2.234 46 D HA 0.010 4.650 4.640 0.000 0.000 0.205 46 D C 0.997 177.311 176.300 0.023 0.000 0.962 46 D CA 0.766 54.783 54.000 0.029 0.000 0.855 46 D CB 0.368 41.180 40.800 0.021 0.000 0.951 46 D HN 0.605 nan 8.370 nan 0.000 0.500 47 G N -0.613 108.198 108.800 0.019 0.000 2.666 47 G HA2 0.458 4.418 3.960 0.000 0.000 0.207 47 G HA3 0.458 4.418 3.960 0.000 0.000 0.207 47 G C -0.661 174.249 174.900 0.016 0.000 1.481 47 G CA -0.140 44.969 45.100 0.015 0.000 1.071 47 G HN 0.049 nan 8.290 nan 0.000 0.572 48 V N -0.473 119.448 119.914 0.012 0.000 2.789 48 V HA 0.454 4.574 4.120 0.000 0.000 0.311 48 V C 0.358 176.457 176.094 0.009 0.000 1.073 48 V CA -0.798 61.508 62.300 0.011 0.000 0.921 48 V CB 1.398 33.225 31.823 0.007 0.000 1.009 48 V HN 0.964 nan 8.190 nan 0.000 0.426 49 N N 2.095 120.801 118.700 0.009 0.000 2.714 49 N HA -0.196 4.544 4.740 0.000 0.000 0.253 49 N C -0.347 175.168 175.510 0.009 0.000 1.024 49 N CA 0.550 53.605 53.050 0.007 0.000 0.726 49 N CB -0.164 38.325 38.487 0.003 0.000 0.908 49 N HN 0.858 nan 8.380 nan 0.000 0.542 50 Q N 0.454 120.262 119.800 0.013 0.000 2.359 50 Q HA 0.521 4.861 4.340 0.000 0.000 0.274 50 Q C -0.923 175.090 176.000 0.022 0.000 1.074 50 Q CA -0.638 55.174 55.803 0.014 0.000 0.810 50 Q CB 2.071 30.817 28.738 0.013 0.000 1.342 50 Q HN 0.228 nan 8.270 nan 0.000 0.427 51 R N 1.102 121.614 120.500 0.020 0.000 2.771 51 R HA 0.530 4.870 4.340 0.000 0.000 0.274 51 R C -1.076 175.234 176.300 0.017 0.000 0.987 51 R CA -0.765 55.352 56.100 0.029 0.000 0.908 51 R CB 2.392 32.712 30.300 0.034 0.000 1.213 51 R HN 0.556 nan 8.270 nan 0.000 0.468 52 E N 0.474 120.682 120.200 0.014 0.000 2.272 52 E HA 0.316 4.666 4.350 0.000 0.000 0.269 52 E C -1.099 175.495 176.600 -0.010 0.000 0.877 52 E CA -0.602 55.794 56.400 -0.007 0.000 0.755 52 E CB 2.599 32.283 29.700 -0.027 0.000 1.192 52 E HN 0.344 nan 8.360 nan 0.000 0.422 53 S N 1.704 117.394 115.700 -0.015 0.000 2.610 53 S HA 0.435 4.905 4.470 0.000 0.000 0.273 53 S C 0.012 174.582 174.600 -0.050 0.000 1.274 53 S CA -0.493 57.697 58.200 -0.017 0.000 1.023 53 S CB 0.465 63.663 63.200 -0.005 0.000 0.962 53 S HN 0.319 nan 8.310 nan 0.000 0.523 54 I N 3.452 123.985 120.570 -0.063 0.000 2.355 54 I HA 0.269 4.439 4.170 0.000 0.000 0.288 54 I C -1.826 174.248 176.117 -0.071 0.000 0.999 54 I CA -2.266 58.968 61.300 -0.110 0.000 1.163 54 I CB 1.884 39.773 38.000 -0.185 0.000 1.316 54 I HN 0.417 nan 8.210 nan 0.000 0.454 55 P HA -0.177 nan 4.420 nan 0.000 0.216 55 P C 1.279 178.562 177.300 -0.028 0.000 1.153 55 P CA 1.257 64.332 63.100 -0.040 0.000 0.858 55 P CB 0.169 31.843 31.700 -0.043 0.000 0.789 56 S N -2.732 112.943 115.700 -0.040 0.000 2.593 56 S HA 0.171 4.642 4.470 0.000 0.000 0.217 56 S C 0.837 175.445 174.600 0.013 0.000 0.966 56 S CA 0.105 58.296 58.200 -0.015 0.000 0.914 56 S CB -0.740 62.446 63.200 -0.023 0.000 0.776 56 S HN 0.026 nan 8.310 nan 0.000 0.523 57 M N 2.775 122.379 119.600 0.007 0.000 2.353 57 M HA 0.359 4.839 4.480 0.000 0.000 0.218 57 M C -2.975 173.407 176.300 0.138 0.000 1.044 57 M CA -1.836 53.516 55.300 0.085 0.000 0.615 57 M CB 1.840 34.386 32.600 -0.091 0.000 1.531 57 M HN -0.100 nan 8.290 nan 0.000 0.378 58 P HA 0.017 nan 4.420 nan 0.000 0.262 58 P C 1.020 178.442 177.300 0.204 0.000 1.182 58 P CA 1.350 64.521 63.100 0.118 0.000 0.761 58 P CB 0.702 32.435 31.700 0.055 0.000 0.795 59 G N 1.363 110.248 108.800 0.141 0.000 2.205 59 G HA2 -0.213 3.747 3.960 0.000 0.000 0.261 59 G HA3 -0.213 3.747 3.960 0.000 0.000 0.261 59 G C -0.009 174.973 174.900 0.136 0.000 0.980 59 G CA 0.023 45.220 45.100 0.161 0.000 0.632 59 G HN 0.563 nan 8.290 nan 0.000 0.533 60 V N 0.837 120.799 119.914 0.080 0.000 2.472 60 V HA 0.636 4.756 4.120 0.000 0.000 0.290 60 V C 0.162 176.293 176.094 0.062 0.000 1.037 60 V CA -0.492 61.826 62.300 0.029 0.000 0.908 60 V CB 1.708 33.457 31.823 -0.122 0.000 0.985 60 V HN 0.385 nan 8.190 nan 0.000 0.454 61 E N 3.206 123.474 120.200 0.113 0.000 2.238 61 E HA 0.508 4.858 4.350 0.000 0.000 0.267 61 E C -0.877 175.816 176.600 0.155 0.000 0.887 61 E CA -0.921 55.540 56.400 0.102 0.000 0.769 61 E CB 2.212 31.973 29.700 0.103 0.000 1.187 61 E HN 0.532 nan 8.360 nan 0.000 0.416 62 R N 2.116 122.679 120.500 0.105 0.000 2.491 62 R HA 0.340 4.680 4.340 0.000 0.000 0.283 62 R C -0.390 175.979 176.300 0.115 0.000 1.072 62 R CA -0.023 56.158 56.100 0.135 0.000 1.048 62 R CB 0.339 30.664 30.300 0.041 0.000 0.983 62 R HN 0.333 nan 8.270 nan 0.000 0.450 63 L N 1.907 123.213 121.223 0.138 0.000 2.381 63 L HA 0.297 4.637 4.340 0.000 0.000 0.274 63 L C 0.471 177.394 176.870 0.088 0.000 0.988 63 L CA -0.890 54.015 54.840 0.110 0.000 0.824 63 L CB 2.024 44.166 42.059 0.139 0.000 1.263 63 L HN 0.752 nan 8.230 nan 0.000 0.410 64 S N 1.607 117.343 115.700 0.059 0.000 2.580 64 S HA 0.173 4.643 4.470 0.000 0.000 0.266 64 S C 1.329 175.959 174.600 0.051 0.000 1.354 64 S CA -0.669 57.560 58.200 0.049 0.000 1.008 64 S CB 0.974 64.193 63.200 0.032 0.000 0.898 64 S HN 0.417 nan 8.310 nan 0.000 0.555 65 I N 2.501 123.098 120.570 0.047 0.000 2.151 65 I HA -0.194 3.976 4.170 0.000 0.000 0.243 65 I C 2.499 178.639 176.117 0.039 0.000 1.080 65 I CA 1.592 62.921 61.300 0.048 0.000 1.339 65 I CB -1.751 36.272 38.000 0.038 0.000 1.039 65 I HN 0.943 nan 8.210 nan 0.000 0.409 66 D N 0.209 120.624 120.400 0.025 0.000 2.149 66 D HA -0.239 4.401 4.640 0.000 0.000 0.198 66 D C 1.678 177.981 176.300 0.006 0.000 0.990 66 D CA 1.098 55.107 54.000 0.014 0.000 0.839 66 D CB -0.415 40.389 40.800 0.007 0.000 0.948 66 D HN 0.388 nan 8.370 nan 0.000 0.460 67 Q N 0.099 119.904 119.800 0.009 0.000 2.119 67 Q HA -0.041 4.299 4.340 0.000 0.000 0.201 67 Q C 2.497 178.478 176.000 -0.032 0.000 0.972 67 Q CA 0.373 56.172 55.803 -0.007 0.000 0.847 67 Q CB -0.510 28.235 28.738 0.013 0.000 0.903 67 Q HN 0.349 nan 8.270 nan 0.000 0.433 68 L N 0.609 121.839 121.223 0.012 0.000 2.017 68 L HA -0.147 4.193 4.340 0.000 0.000 0.208 68 L C 2.115 178.964 176.870 -0.035 0.000 1.073 68 L CA 1.498 56.351 54.840 0.022 0.000 0.745 68 L CB -0.623 41.505 42.059 0.115 0.000 0.894 68 L HN 0.126 nan 8.230 nan 0.000 0.432 69 L N -1.046 120.200 121.223 0.037 0.000 2.083 69 L HA -0.230 4.110 4.340 0.000 0.000 0.209 69 L C 2.520 179.422 176.870 0.054 0.000 1.083 69 L CA 1.364 56.275 54.840 0.117 0.000 0.752 69 L CB -0.539 41.581 42.059 0.102 0.000 0.899 69 L HN 0.288 nan 8.230 nan 0.000 0.433 70 I N -0.515 120.028 120.570 -0.045 0.000 2.179 70 I HA -0.235 3.935 4.170 0.000 0.000 0.242 70 I C 2.604 178.573 176.117 -0.246 0.000 1.088 70 I CA 1.090 62.336 61.300 -0.091 0.000 1.357 70 I CB -0.218 37.734 38.000 -0.079 0.000 1.051 70 I HN 0.253 nan 8.210 nan 0.000 0.409 71 E N 0.792 120.732 120.200 -0.434 0.000 2.107 71 E HA -0.125 4.225 4.350 0.000 0.000 0.191 71 E C 2.286 178.043 176.600 -1.406 0.000 0.982 71 E CA 1.237 57.117 56.400 -0.867 0.000 0.809 71 E CB -0.282 28.851 29.700 -0.946 0.000 0.756 71 E HN 0.463 nan 8.360 nan 0.000 0.459 72 A N 1.114 123.275 122.820 -1.098 0.000 2.019 72 A HA -0.221 4.099 4.320 0.000 0.000 0.219 72 A C 2.093 179.253 177.584 -0.707 0.000 1.164 72 A CA 1.710 53.288 52.037 -0.765 0.000 0.644 72 A CB -0.427 18.324 19.000 -0.414 0.000 0.805 72 A HN 0.248 nan 8.150 nan 0.000 0.449 73 E N -0.249 119.715 120.200 -0.394 0.000 2.085 73 E HA -0.254 4.096 4.350 0.000 0.000 0.194 73 E C 1.952 178.446 176.600 -0.177 0.000 0.994 73 E CA 1.642 57.951 56.400 -0.152 0.000 0.801 73 E CB -0.095 29.638 29.700 0.055 0.000 0.743 73 E HN 0.573 nan 8.360 nan 0.000 0.453 74 E N -0.307 119.748 120.200 -0.241 0.000 2.072 74 E HA -0.144 4.206 4.350 0.000 0.000 0.190 74 E C 1.556 178.148 176.600 -0.014 0.000 0.982 74 E CA 1.407 57.730 56.400 -0.128 0.000 0.803 74 E CB -0.398 29.223 29.700 -0.132 0.000 0.755 74 E HN 0.389 nan 8.360 nan 0.000 0.453 75 W N 0.426 121.657 121.300 -0.116 0.000 2.318 75 W HA -0.168 4.492 4.660 0.000 0.000 0.313 75 W C 2.198 178.627 176.519 -0.149 0.000 1.221 75 W CA 1.000 58.268 57.345 -0.129 0.000 1.266 75 W CB -1.406 27.960 29.460 -0.157 0.000 1.150 75 W HN 0.033 nan 8.180 nan 0.000 0.496 76 V N 0.919 120.816 119.914 -0.028 0.000 2.307 76 V HA -0.256 3.864 4.120 0.000 0.000 0.245 76 V C 2.604 178.694 176.094 -0.007 0.000 1.045 76 V CA 2.378 64.630 62.300 -0.080 0.000 1.024 76 V CB -1.571 30.110 31.823 -0.235 0.000 0.651 76 V HN 0.151 nan 8.190 nan 0.000 0.449 77 A N -0.459 122.360 122.820 -0.002 0.000 1.978 77 A HA -0.154 4.167 4.320 0.000 0.000 0.220 77 A C 2.133 179.737 177.584 0.033 0.000 1.170 77 A CA 1.664 53.714 52.037 0.022 0.000 0.636 77 A CB -0.527 18.484 19.000 0.019 0.000 0.810 77 A HN 0.535 nan 8.150 nan 0.000 0.448 78 L N -1.598 119.655 121.223 0.049 0.000 2.478 78 L HA 0.130 4.471 4.340 0.000 0.000 0.223 78 L C 1.765 178.659 176.870 0.040 0.000 1.140 78 L CA 0.632 55.506 54.840 0.055 0.000 0.842 78 L CB -0.151 41.961 42.059 0.088 0.000 0.953 78 L HN 0.604 nan 8.230 nan 0.000 0.452 79 G N 0.385 109.204 108.800 0.032 0.000 2.157 79 G HA2 -0.268 3.692 3.960 0.000 0.000 0.239 79 G HA3 -0.268 3.692 3.960 0.000 0.000 0.239 79 G C 0.292 175.197 174.900 0.008 0.000 0.982 79 G CA -0.377 44.734 45.100 0.020 0.000 0.650 79 G HN 0.244 nan 8.290 nan 0.000 0.527 80 I N 2.264 122.838 120.570 0.008 0.000 2.662 80 I HA 0.071 4.241 4.170 0.000 0.000 0.285 80 I C 0.083 176.178 176.117 -0.036 0.000 1.161 80 I CA -1.163 60.120 61.300 -0.029 0.000 1.415 80 I CB 0.985 38.947 38.000 -0.064 0.000 1.385 80 I HN -0.003 nan 8.210 nan 0.000 0.552 81 P HA -0.024 nan 4.420 nan 0.000 0.219 81 P C 0.063 177.334 177.300 -0.048 0.000 1.150 81 P CA 0.885 63.967 63.100 -0.030 0.000 0.814 81 P CB 0.407 32.097 31.700 -0.016 0.000 0.787 82 A N -1.077 121.693 122.820 -0.084 0.000 2.612 82 A HA 0.672 4.992 4.320 0.000 0.000 0.293 82 A C -1.430 176.055 177.584 -0.166 0.000 1.075 82 A CA -0.657 51.315 52.037 -0.107 0.000 0.680 82 A CB 0.673 19.603 19.000 -0.117 0.000 1.279 82 A HN -0.034 nan 8.150 nan 0.000 0.411 83 L N 0.509 121.633 121.223 -0.165 0.000 2.333 83 L HA 0.824 5.164 4.340 0.000 0.000 0.269 83 L C 0.302 177.036 176.870 -0.226 0.000 1.010 83 L CA -0.935 53.771 54.840 -0.224 0.000 0.818 83 L CB 2.120 44.082 42.059 -0.162 0.000 1.306 83 L HN 0.870 nan 8.230 nan 0.000 0.430 84 A N 3.245 125.907 122.820 -0.263 0.000 2.273 84 A HA 0.705 5.025 4.320 0.000 0.000 0.315 84 A C -0.653 176.707 177.584 -0.374 0.000 1.256 84 A CA -0.453 51.402 52.037 -0.302 0.000 0.851 84 A CB 0.436 19.301 19.000 -0.226 0.000 1.172 84 A HN 0.623 nan 8.150 nan 0.000 0.508 85 L N 2.169 123.108 121.223 -0.472 0.000 2.292 85 L HA 0.525 4.865 4.340 0.000 0.000 0.284 85 L C -1.154 175.296 176.870 -0.700 0.000 1.065 85 L CA -0.162 54.446 54.840 -0.386 0.000 0.806 85 L CB 0.821 42.738 42.059 -0.237 0.000 1.175 85 L HN 0.641 nan 8.230 nan 0.000 0.431 86 F N 3.825 123.762 119.950 -0.021 0.000 2.500 86 F HA 0.384 4.911 4.527 0.000 0.000 0.349 86 F C -2.094 173.765 175.800 0.097 0.000 1.127 86 F CA -2.257 55.788 58.000 0.075 0.000 0.998 86 F CB 1.489 40.564 39.000 0.125 0.000 1.237 86 F HN 0.259 nan 8.300 nan 0.000 0.439 87 P HA 0.136 nan 4.420 nan 0.000 0.275 87 P C -0.594 176.745 177.300 0.066 0.000 1.227 87 P CA -0.171 63.003 63.100 0.124 0.000 0.781 87 P CB 2.036 33.811 31.700 0.125 0.000 0.906 88 V N 3.737 123.677 119.914 0.043 0.000 2.288 88 V HA 0.127 4.247 4.120 0.000 0.000 0.266 88 V C 0.737 176.799 176.094 -0.053 0.000 1.048 88 V CA -0.118 62.160 62.300 -0.037 0.000 0.842 88 V CB 0.137 31.942 31.823 -0.031 0.000 1.064 88 V HN 0.530 nan 8.190 nan 0.000 0.472 89 T N 7.933 122.418 114.554 -0.114 0.000 2.851 89 T HA 0.245 4.595 4.350 0.000 0.000 0.298 89 T C -2.222 172.447 174.700 -0.052 0.000 0.977 89 T CA -0.674 61.381 62.100 -0.076 0.000 1.126 89 T CB 0.947 69.710 68.868 -0.175 0.000 0.916 89 T HN 0.387 nan 8.240 nan 0.000 0.529 90 P HA 0.056 nan 4.420 nan 0.000 0.266 90 P C 1.140 178.428 177.300 -0.020 0.000 1.195 90 P CA -0.245 62.844 63.100 -0.017 0.000 0.768 90 P CB 0.511 32.210 31.700 -0.002 0.000 0.838 91 V N 3.197 123.094 119.914 -0.028 0.000 2.469 91 V HA -0.240 3.880 4.120 0.000 0.000 0.251 91 V C 1.920 178.005 176.094 -0.015 0.000 1.064 91 V CA 2.157 64.440 62.300 -0.028 0.000 1.066 91 V CB -0.912 30.893 31.823 -0.030 0.000 0.667 91 V HN 0.649 nan 8.190 nan 0.000 0.461 92 E N -0.852 119.343 120.200 -0.008 0.000 2.409 92 E HA -0.187 4.163 4.350 0.000 0.000 0.198 92 E C 1.488 178.089 176.600 0.002 0.000 1.024 92 E CA 0.697 57.095 56.400 -0.003 0.000 0.861 92 E CB -0.276 29.422 29.700 -0.002 0.000 0.788 92 E HN 0.462 nan 8.360 nan 0.000 0.521 93 K N 1.033 121.439 120.400 0.010 0.000 2.358 93 K HA 0.198 4.518 4.320 0.000 0.000 0.197 93 K C 0.361 176.985 176.600 0.040 0.000 1.025 93 K CA 0.034 56.337 56.287 0.026 0.000 1.104 93 K CB 0.630 33.161 32.500 0.052 0.000 0.855 93 K HN 0.100 nan 8.250 nan 0.000 0.531 94 K N 1.491 121.902 120.400 0.018 0.000 2.202 94 K HA 0.186 4.506 4.320 0.000 0.000 0.264 94 K C 0.457 177.056 176.600 -0.002 0.000 1.010 94 K CA -0.035 56.257 56.287 0.009 0.000 0.940 94 K CB 0.950 33.430 32.500 -0.034 0.000 0.983 94 K HN 0.060 nan 8.250 nan 0.000 0.475 95 S N 0.480 116.175 115.700 -0.009 0.000 2.672 95 S HA 0.264 4.734 4.470 0.000 0.000 0.271 95 S C 0.455 175.049 174.600 -0.011 0.000 1.171 95 S CA -0.990 57.206 58.200 -0.005 0.000 0.817 95 S CB 0.387 63.587 63.200 -0.001 0.000 1.150 95 S HN 0.471 nan 8.310 nan 0.000 0.478 96 L N 0.868 122.109 121.223 0.030 0.000 2.179 96 L HA 0.059 4.399 4.340 0.000 0.000 0.208 96 L C 1.885 178.803 176.870 0.080 0.000 1.096 96 L CA 1.675 56.566 54.840 0.084 0.000 0.779 96 L CB -0.554 41.567 42.059 0.103 0.000 0.922 96 L HN 0.910 nan 8.230 nan 0.000 0.443 97 D N 0.028 120.458 120.400 0.050 0.000 2.340 97 D HA 0.007 4.647 4.640 0.000 0.000 0.220 97 D C 1.185 177.510 176.300 0.041 0.000 1.039 97 D CA 0.654 54.686 54.000 0.054 0.000 0.866 97 D CB 0.160 40.992 40.800 0.053 0.000 0.913 97 D HN 0.111 nan 8.370 nan 0.000 0.523 98 A N -0.428 122.401 122.820 0.015 0.000 2.826 98 A HA -0.191 4.129 4.320 0.000 0.000 0.274 98 A C 1.888 179.372 177.584 -0.166 0.000 1.443 98 A CA 1.258 53.296 52.037 0.002 0.000 0.833 98 A CB -2.263 16.772 19.000 0.059 0.000 1.023 98 A HN 0.852 nan 8.150 nan 0.000 0.600 99 A N -0.719 121.969 122.820 -0.219 0.000 2.024 99 A HA -0.016 4.304 4.320 0.000 0.000 0.220 99 A C 1.687 178.730 177.584 -0.902 0.000 1.164 99 A CA 2.199 53.873 52.037 -0.605 0.000 0.643 99 A CB -0.303 18.498 19.000 -0.331 0.000 0.806 99 A HN 1.063 nan 8.150 nan 0.000 0.451 100 E N 0.382 120.281 120.200 -0.502 0.000 2.265 100 E HA -0.040 4.310 4.350 0.000 0.000 0.196 100 E C 1.848 177.942 176.600 -0.844 0.000 0.996 100 E CA 1.187 57.322 56.400 -0.441 0.000 0.832 100 E CB -0.446 29.227 29.700 -0.046 0.000 0.756 100 E HN 0.508 nan 8.360 nan 0.000 0.491 101 A N 0.054 122.139 122.820 -1.226 0.000 1.978 101 A HA -0.176 4.144 4.320 0.000 0.000 0.220 101 A C 1.606 178.822 177.584 -0.614 0.000 1.170 101 A CA 1.626 52.839 52.037 -1.374 0.000 0.636 101 A CB -0.792 17.739 19.000 -0.781 0.000 0.810 101 A HN 0.582 nan 8.150 nan 0.000 0.448 102 Y N -2.120 117.963 120.300 -0.363 0.000 2.555 102 Y HA 0.412 4.962 4.550 0.000 0.000 0.259 102 Y C 0.256 176.065 175.900 -0.152 0.000 1.179 102 Y CA -1.388 56.571 58.100 -0.235 0.000 1.230 102 Y CB -0.903 37.442 38.460 -0.192 0.000 1.146 102 Y HN 0.145 nan 8.280 nan 0.000 0.526 103 N N 3.952 122.487 118.700 -0.276 0.000 2.440 103 N HA 0.031 4.771 4.740 0.000 0.000 0.265 103 N C -1.804 173.688 175.510 -0.031 0.000 1.239 103 N CA -1.859 51.112 53.050 -0.131 0.000 0.909 103 N CB 1.257 39.647 38.487 -0.163 0.000 1.066 103 N HN 0.077 nan 8.380 nan 0.000 0.474 104 P HA -0.068 nan 4.420 nan 0.000 0.222 104 P C -0.052 177.260 177.300 0.020 0.000 1.147 104 P CA 1.253 64.368 63.100 0.025 0.000 0.790 104 P CB 0.326 32.043 31.700 0.028 0.000 0.780 105 E N -0.476 119.730 120.200 0.009 0.000 2.496 105 E HA 0.206 4.556 4.350 0.000 0.000 0.200 105 E C 1.017 177.627 176.600 0.017 0.000 1.016 105 E CA -0.190 56.218 56.400 0.013 0.000 0.962 105 E CB 0.318 30.023 29.700 0.008 0.000 1.071 105 E HN 0.136 nan 8.360 nan 0.000 0.457 106 G N 0.955 109.765 108.800 0.017 0.000 2.636 106 G HA2 0.121 4.081 3.960 0.000 0.000 0.246 106 G HA3 0.121 4.081 3.960 0.000 0.000 0.246 106 G C 1.097 176.039 174.900 0.069 0.000 1.216 106 G CA -0.505 44.622 45.100 0.045 0.000 0.854 106 G HN 0.057 nan 8.290 nan 0.000 0.572 107 I N 1.210 121.841 120.570 0.100 0.000 2.151 107 I HA -0.303 3.868 4.170 0.000 0.000 0.243 107 I C 3.118 179.273 176.117 0.064 0.000 1.080 107 I CA 1.836 63.184 61.300 0.081 0.000 1.339 107 I CB -0.183 37.872 38.000 0.093 0.000 1.039 107 I HN 0.550 nan 8.210 nan 0.000 0.409 108 A N -0.046 122.823 122.820 0.081 0.000 1.902 108 A HA -0.277 4.043 4.320 0.000 0.000 0.217 108 A C 2.192 179.755 177.584 -0.034 0.000 1.181 108 A CA 1.783 53.817 52.037 -0.005 0.000 0.623 108 A CB -0.574 18.407 19.000 -0.032 0.000 0.818 108 A HN 0.410 nan 8.150 nan 0.000 0.443 109 Q N -0.392 119.424 119.800 0.026 0.000 2.079 109 Q HA -0.077 4.264 4.340 0.000 0.000 0.200 109 Q C 2.264 178.275 176.000 0.018 0.000 0.974 109 Q CA 1.670 57.493 55.803 0.033 0.000 0.840 109 Q CB -0.251 28.527 28.738 0.067 0.000 0.898 109 Q HN 0.652 nan 8.270 nan 0.000 0.430 110 R N 0.006 120.520 120.500 0.024 0.000 2.091 110 R HA -0.099 4.241 4.340 0.000 0.000 0.238 110 R C 2.235 178.547 176.300 0.020 0.000 1.136 110 R CA 1.301 57.414 56.100 0.022 0.000 0.959 110 R CB -0.531 29.785 30.300 0.026 0.000 0.856 110 R HN 0.271 nan 8.270 nan 0.000 0.437 111 A N 0.448 123.280 122.820 0.020 0.000 1.898 111 A HA -0.135 4.185 4.320 0.000 0.000 0.216 111 A C 2.207 179.802 177.584 0.018 0.000 1.181 111 A CA 1.843 53.895 52.037 0.025 0.000 0.620 111 A CB -0.778 18.236 19.000 0.024 0.000 0.819 111 A HN 0.267 nan 8.150 nan 0.000 0.442 112 T N -0.219 114.328 114.554 -0.011 0.000 2.652 112 T HA -0.161 4.189 4.350 0.000 0.000 0.267 112 T C 2.074 176.778 174.700 0.007 0.000 1.039 112 T CA 1.604 63.693 62.100 -0.018 0.000 1.153 112 T CB -0.267 68.567 68.868 -0.056 0.000 0.863 112 T HN 0.490 nan 8.240 nan 0.000 0.428 113 R N 0.817 121.322 120.500 0.008 0.000 2.091 113 R HA -0.030 4.311 4.340 0.000 0.000 0.238 113 R C 2.780 179.087 176.300 0.012 0.000 1.136 113 R CA 1.371 57.477 56.100 0.011 0.000 0.959 113 R CB -0.477 29.830 30.300 0.011 0.000 0.856 113 R HN 0.379 nan 8.270 nan 0.000 0.437 114 A N 1.036 123.867 122.820 0.018 0.000 1.898 114 A HA -0.090 4.230 4.320 0.000 0.000 0.216 114 A C 2.180 179.780 177.584 0.026 0.000 1.181 114 A CA 0.990 53.034 52.037 0.013 0.000 0.620 114 A CB -0.418 18.596 19.000 0.023 0.000 0.819 114 A HN 0.157 nan 8.150 nan 0.000 0.442 115 L N -0.912 120.358 121.223 0.077 0.000 2.056 115 L HA -0.156 4.184 4.340 0.000 0.000 0.207 115 L C 2.790 179.739 176.870 0.131 0.000 1.078 115 L CA 0.928 55.865 54.840 0.163 0.000 0.749 115 L CB -0.431 41.734 42.059 0.177 0.000 0.901 115 L HN 0.243 nan 8.230 nan 0.000 0.433 116 R N 0.078 120.618 120.500 0.067 0.000 2.096 116 R HA -0.196 4.144 4.340 0.000 0.000 0.235 116 R C 2.042 178.353 176.300 0.018 0.000 1.127 116 R CA 1.404 57.533 56.100 0.048 0.000 0.968 116 R CB -0.510 29.806 30.300 0.027 0.000 0.861 116 R HN 0.527 nan 8.270 nan 0.000 0.440 117 E N 0.604 120.797 120.200 -0.012 0.000 2.072 117 E HA -0.170 4.180 4.350 0.000 0.000 0.190 117 E C 2.081 178.610 176.600 -0.117 0.000 0.982 117 E CA 0.789 57.160 56.400 -0.049 0.000 0.803 117 E CB 0.060 29.731 29.700 -0.048 0.000 0.755 117 E HN 0.124 nan 8.360 nan 0.000 0.453 118 R N -1.015 119.365 120.500 -0.200 0.000 2.119 118 R HA -0.002 4.338 4.340 0.000 0.000 0.222 118 R C -0.169 175.645 176.300 -0.809 0.000 1.088 118 R CA 0.842 56.625 56.100 -0.528 0.000 0.984 118 R CB 0.195 30.084 30.300 -0.686 0.000 0.884 118 R HN 0.056 nan 8.270 nan 0.000 0.447 119 F N -0.323 119.630 119.950 0.005 0.000 2.769 119 F HA 0.394 4.921 4.527 0.000 0.000 0.358 119 F C -2.040 173.766 175.800 0.010 0.000 1.285 119 F CA -2.595 55.412 58.000 0.011 0.000 1.199 119 F CB 1.993 41.006 39.000 0.022 0.000 1.558 119 F HN -0.095 nan 8.300 nan 0.000 0.583 120 P HA -0.127 nan 4.420 nan 0.000 0.222 120 P C 1.231 178.578 177.300 0.079 0.000 1.147 120 P CA 1.302 64.448 63.100 0.076 0.000 0.790 120 P CB 0.420 32.143 31.700 0.038 0.000 0.780 121 E N -1.066 119.193 120.200 0.099 0.000 2.442 121 E HA 0.041 4.391 4.350 0.000 0.000 0.195 121 E C 0.602 177.240 176.600 0.064 0.000 1.030 121 E CA -0.075 56.367 56.400 0.071 0.000 0.869 121 E CB -0.283 29.457 29.700 0.066 0.000 0.857 121 E HN 0.212 nan 8.360 nan 0.000 0.505 122 L N 1.269 122.547 121.223 0.091 0.000 2.331 122 L HA 0.335 4.676 4.340 0.000 0.000 0.278 122 L C 0.455 177.340 176.870 0.026 0.000 1.106 122 L CA -0.159 54.711 54.840 0.050 0.000 0.824 122 L CB 1.115 43.210 42.059 0.060 0.000 1.142 122 L HN -0.066 nan 8.230 nan 0.000 0.443 123 G N 6.219 115.013 108.800 -0.010 0.000 2.406 123 G HA2 0.452 4.412 3.960 0.000 0.000 0.251 123 G HA3 0.452 4.412 3.960 0.000 0.000 0.251 123 G C -0.522 174.346 174.900 -0.054 0.000 1.271 123 G CA -0.497 44.582 45.100 -0.034 0.000 0.859 123 G HN 0.518 nan 8.290 nan 0.000 0.540 124 I N 2.921 123.455 120.570 -0.060 0.000 2.389 124 I HA 0.325 4.496 4.170 0.000 0.000 0.288 124 I C -0.126 175.917 176.117 -0.123 0.000 0.999 124 I CA -0.936 60.312 61.300 -0.086 0.000 1.129 124 I CB 1.479 39.442 38.000 -0.060 0.000 1.288 124 I HN 0.310 nan 8.210 nan 0.000 0.444 125 I N 6.090 126.560 120.570 -0.167 0.000 2.330 125 I HA 0.212 4.382 4.170 0.000 0.000 0.286 125 I C 0.720 176.693 176.117 -0.239 0.000 1.025 125 I CA -0.369 60.819 61.300 -0.188 0.000 1.197 125 I CB 1.521 39.396 38.000 -0.210 0.000 1.358 125 I HN 0.583 nan 8.210 nan 0.000 0.467 126 T N 0.476 114.895 114.554 -0.226 0.000 2.918 126 T HA 0.310 4.660 4.350 0.000 0.000 0.283 126 T C -0.406 174.183 174.700 -0.185 0.000 1.001 126 T CA -0.790 61.115 62.100 -0.325 0.000 1.041 126 T CB 1.929 70.436 68.868 -0.602 0.000 1.028 126 T HN 0.400 nan 8.240 nan 0.000 0.511 127 D N 0.605 120.886 120.400 -0.198 0.000 2.274 127 D HA 0.380 5.020 4.640 0.000 0.000 0.239 127 D C -0.964 175.445 176.300 0.181 0.000 1.104 127 D CA -0.492 53.492 54.000 -0.028 0.000 0.840 127 D CB 0.920 41.671 40.800 -0.081 0.000 1.100 127 D HN 0.386 nan 8.370 nan 0.000 0.477 128 V N 5.008 125.017 119.914 0.158 0.000 2.294 128 V HA 0.439 4.559 4.120 0.000 0.000 0.272 128 V C -0.265 175.883 176.094 0.090 0.000 1.027 128 V CA -0.421 61.968 62.300 0.148 0.000 0.823 128 V CB 0.555 32.427 31.823 0.082 0.000 1.030 128 V HN 0.790 nan 8.190 nan 0.000 0.457 129 C N 4.680 124.065 119.300 0.143 0.000 3.275 129 C HA 0.392 4.852 4.460 0.000 0.000 0.345 129 C C 0.699 175.820 174.990 0.219 0.000 1.257 129 C CA -0.532 58.554 59.018 0.113 0.000 1.203 129 C CB 1.427 29.207 27.740 0.066 0.000 1.492 129 C HN 0.811 nan 8.230 nan 0.000 0.484 130 L N 2.746 124.065 121.223 0.160 0.000 2.585 130 L HA 0.096 4.436 4.340 0.000 0.000 0.226 130 L C 2.276 179.256 176.870 0.183 0.000 1.113 130 L CA 0.745 55.727 54.840 0.237 0.000 0.876 130 L CB -0.425 41.705 42.059 0.119 0.000 1.072 130 L HN 0.955 nan 8.230 nan 0.000 0.468 131 C N -1.021 118.336 119.300 0.096 0.000 2.432 131 C HA 0.042 4.502 4.460 0.000 0.000 0.280 131 C C -0.117 174.822 174.990 -0.085 0.000 1.353 131 C CA 0.074 59.108 59.018 0.026 0.000 1.766 131 C CB -1.830 25.945 27.740 0.058 0.000 1.924 131 C HN 0.283 nan 8.230 nan 0.000 0.509 132 P HA 0.111 nan 4.420 nan 0.000 0.245 132 P C 0.708 177.515 177.300 -0.823 0.000 1.212 132 P CA 1.006 63.756 63.100 -0.583 0.000 0.774 132 P CB -0.252 30.938 31.700 -0.851 0.000 0.999 133 F N -1.881 118.046 119.950 -0.038 0.000 2.789 133 F HA 0.144 4.671 4.527 0.000 0.000 0.320 133 F C 1.244 176.968 175.800 -0.126 0.000 1.079 133 F CA -0.109 57.849 58.000 -0.071 0.000 1.205 133 F CB -0.910 38.050 39.000 -0.065 0.000 1.046 133 F HN -0.276 nan 8.300 nan 0.000 0.586 134 T N -1.655 112.847 114.554 -0.086 0.000 2.910 134 T HA 0.224 4.574 4.350 0.000 0.000 0.293 134 T C 1.368 175.864 174.700 -0.340 0.000 1.015 134 T CA 0.136 62.041 62.100 -0.325 0.000 1.094 134 T CB 1.533 69.974 68.868 -0.711 0.000 0.968 134 T HN 0.252 nan 8.240 nan 0.000 0.521 135 T N -0.613 113.759 114.554 -0.303 0.000 2.915 135 T HA -0.172 4.178 4.350 0.000 0.000 0.269 135 T C 1.538 176.181 174.700 -0.096 0.000 1.071 135 T CA 1.477 63.498 62.100 -0.132 0.000 1.132 135 T CB -0.817 68.032 68.868 -0.031 0.000 0.878 135 T HN 0.971 nan 8.240 nan 0.000 0.479 136 H N 0.116 119.196 119.070 0.017 0.000 2.551 136 H HA 0.519 5.076 4.556 0.000 0.000 0.266 136 H C 1.826 177.167 175.328 0.022 0.000 0.964 136 H CA -0.065 55.994 56.048 0.018 0.000 1.180 136 H CB -0.604 29.172 29.762 0.023 0.000 1.408 136 H HN 0.453 nan 8.280 nan 0.000 0.563 137 G N -0.039 108.714 108.800 -0.079 0.000 2.159 137 G HA2 -0.313 3.647 3.960 0.000 0.000 0.256 137 G HA3 -0.313 3.647 3.960 0.000 0.000 0.256 137 G C 0.192 175.174 174.900 0.136 0.000 0.977 137 G CA 0.231 45.338 45.100 0.012 0.000 0.652 137 G HN 0.465 nan 8.290 nan 0.000 0.531 138 Q N -0.872 119.137 119.800 0.348 0.000 2.382 138 Q HA 0.370 4.710 4.340 0.000 0.000 0.229 138 Q C 1.465 177.575 176.000 0.184 0.000 1.006 138 Q CA 0.177 56.168 55.803 0.313 0.000 0.916 138 Q CB 0.942 29.861 28.738 0.303 0.000 1.235 138 Q HN 0.316 nan 8.270 nan 0.000 0.512 139 C N 0.561 119.939 119.300 0.130 0.000 2.522 139 C HA 0.233 4.693 4.460 0.000 0.000 0.271 139 C C 1.094 176.041 174.990 -0.072 0.000 1.425 139 C CA 0.267 59.300 59.018 0.025 0.000 1.751 139 C CB -0.862 26.908 27.740 0.051 0.000 1.775 139 C HN 0.743 nan 8.230 nan 0.000 0.557 140 G N -0.739 108.004 108.800 -0.095 0.000 2.788 140 G HA2 0.587 4.547 3.960 0.000 0.000 0.293 140 G HA3 0.587 4.547 3.960 0.000 0.000 0.293 140 G C -1.047 173.865 174.900 0.020 0.000 1.392 140 G CA -0.392 44.645 45.100 -0.104 0.000 0.810 140 G HN -0.096 nan 8.290 nan 0.000 0.508 141 I N 1.077 121.643 120.570 -0.007 0.000 2.441 141 I HA 0.270 4.440 4.170 0.000 0.000 0.287 141 I C 0.362 176.461 176.117 -0.030 0.000 1.049 141 I CA -0.269 61.059 61.300 0.048 0.000 1.381 141 I CB 0.853 38.871 38.000 0.031 0.000 1.409 141 I HN 0.202 nan 8.210 nan 0.000 0.523 142 L N 5.563 126.759 121.223 -0.044 0.000 2.326 142 L HA 0.210 4.551 4.340 0.000 0.000 0.278 142 L C 0.461 177.311 176.870 -0.033 0.000 1.092 142 L CA -0.856 53.911 54.840 -0.122 0.000 0.810 142 L CB 1.010 42.897 42.059 -0.286 0.000 1.153 142 L HN 0.604 nan 8.230 nan 0.000 0.439 143 D N 0.512 120.918 120.400 0.011 0.000 2.414 143 D HA -0.022 4.618 4.640 0.000 0.000 0.259 143 D C 0.357 176.672 176.300 0.026 0.000 1.269 143 D CA -0.423 53.602 54.000 0.042 0.000 1.028 143 D CB 0.589 41.442 40.800 0.089 0.000 1.093 143 D HN 0.364 nan 8.370 nan 0.000 0.545 144 D N -1.115 119.302 120.400 0.028 0.000 2.348 144 D HA -0.067 4.573 4.640 0.000 0.000 0.216 144 D C 0.400 176.713 176.300 0.020 0.000 0.970 144 D CA 0.627 54.639 54.000 0.019 0.000 0.889 144 D CB -0.048 40.763 40.800 0.017 0.000 0.912 144 D HN 0.400 nan 8.370 nan 0.000 0.524 145 D N -0.454 119.967 120.400 0.035 0.000 2.339 145 D HA 0.119 4.759 4.640 0.000 0.000 0.217 145 D C 1.456 177.786 176.300 0.052 0.000 1.050 145 D CA 0.346 54.370 54.000 0.040 0.000 0.856 145 D CB 0.866 41.690 40.800 0.040 0.000 0.922 145 D HN 0.227 nan 8.370 nan 0.000 0.518 146 G N 1.278 110.099 108.800 0.036 0.000 2.141 146 G HA2 -0.303 3.657 3.960 0.000 0.000 0.242 146 G HA3 -0.303 3.657 3.960 0.000 0.000 0.242 146 G C -0.043 174.889 174.900 0.052 0.000 0.982 146 G CA -0.125 44.975 45.100 0.001 0.000 0.662 146 G HN 0.394 nan 8.290 nan 0.000 0.527 147 Y N 1.100 121.382 120.300 -0.030 0.000 2.316 147 Y HA 0.517 5.067 4.550 0.000 0.000 0.331 147 Y C 0.638 176.518 175.900 -0.033 0.000 1.083 147 Y CA -0.777 57.318 58.100 -0.009 0.000 1.206 147 Y CB 1.349 39.808 38.460 -0.000 0.000 1.195 147 Y HN 0.157 nan 8.280 nan 0.000 0.497 148 V N 8.652 128.142 119.914 -0.706 0.000 2.403 148 V HA 0.005 4.125 4.120 0.000 0.000 0.265 148 V C 0.262 175.932 176.094 -0.707 0.000 1.034 148 V CA -0.239 61.688 62.300 -0.623 0.000 1.036 148 V CB -0.467 30.962 31.823 -0.656 0.000 1.032 148 V HN 0.628 nan 8.190 nan 0.000 0.478 149 L N 4.613 125.669 121.223 -0.278 0.000 2.462 149 L HA 0.096 4.436 4.340 0.000 0.000 0.272 149 L C 1.531 178.334 176.870 -0.112 0.000 1.166 149 L CA 0.228 55.021 54.840 -0.078 0.000 0.880 149 L CB 0.111 42.169 42.059 -0.003 0.000 1.142 149 L HN 0.629 nan 8.230 nan 0.000 0.473 150 N N 1.427 120.109 118.700 -0.031 0.000 2.083 150 N HA -0.162 4.578 4.740 0.000 0.000 0.190 150 N C 1.146 176.634 175.510 -0.037 0.000 1.047 150 N CA 1.550 54.571 53.050 -0.048 0.000 0.845 150 N CB 0.237 38.734 38.487 0.016 0.000 1.025 150 N HN 0.632 nan 8.380 nan 0.000 0.428 151 D N -0.600 119.796 120.400 -0.006 0.000 2.194 151 D HA -0.034 4.606 4.640 0.000 0.000 0.204 151 D C 1.996 178.285 176.300 -0.017 0.000 0.964 151 D CA 0.417 54.411 54.000 -0.010 0.000 0.846 151 D CB -0.301 40.499 40.800 0.001 0.000 0.962 151 D HN 0.078 nan 8.370 nan 0.000 0.490 152 V N 0.806 120.713 119.914 -0.012 0.000 2.407 152 V HA -0.214 3.906 4.120 0.000 0.000 0.248 152 V C 2.358 178.439 176.094 -0.022 0.000 1.055 152 V CA 1.607 63.900 62.300 -0.013 0.000 1.049 152 V CB -0.428 31.394 31.823 -0.001 0.000 0.662 152 V HN 0.150 nan 8.190 nan 0.000 0.455 153 S N -0.180 115.497 115.700 -0.039 0.000 2.368 153 S HA -0.082 4.388 4.470 0.000 0.000 0.224 153 S C 1.884 176.459 174.600 -0.042 0.000 1.029 153 S CA 1.441 59.612 58.200 -0.048 0.000 0.988 153 S CB -0.297 62.845 63.200 -0.096 0.000 0.838 153 S HN 0.511 nan 8.310 nan 0.000 0.462 154 I N 2.028 122.572 120.570 -0.044 0.000 2.208 154 I HA -0.238 3.932 4.170 0.000 0.000 0.245 154 I C 1.997 178.088 176.117 -0.043 0.000 1.097 154 I CA 1.235 62.511 61.300 -0.040 0.000 1.363 154 I CB -0.513 37.467 38.000 -0.034 0.000 1.051 154 I HN 0.192 nan 8.210 nan 0.000 0.413 155 D N 0.510 120.885 120.400 -0.042 0.000 2.149 155 D HA -0.143 4.497 4.640 0.000 0.000 0.198 155 D C 2.313 178.569 176.300 -0.073 0.000 0.990 155 D CA 1.239 55.204 54.000 -0.057 0.000 0.839 155 D CB -0.313 40.456 40.800 -0.051 0.000 0.948 155 D HN 0.207 nan 8.370 nan 0.000 0.460 156 V N 1.008 120.899 119.914 -0.039 0.000 2.358 156 V HA -0.179 3.941 4.120 0.000 0.000 0.246 156 V C 2.665 178.746 176.094 -0.022 0.000 1.047 156 V CA 0.927 63.221 62.300 -0.011 0.000 1.035 156 V CB -0.532 31.326 31.823 0.058 0.000 0.658 156 V HN 0.164 nan 8.190 nan 0.000 0.452 157 L N -0.253 120.952 121.223 -0.031 0.000 2.079 157 L HA -0.162 4.178 4.340 0.000 0.000 0.210 157 L C 2.478 179.302 176.870 -0.076 0.000 1.081 157 L CA 1.065 55.879 54.840 -0.042 0.000 0.752 157 L CB -0.720 41.320 42.059 -0.033 0.000 0.896 157 L HN 0.195 nan 8.230 nan 0.000 0.433 158 V N -0.229 119.637 119.914 -0.081 0.000 2.307 158 V HA -0.254 3.866 4.120 0.000 0.000 0.245 158 V C 2.623 178.639 176.094 -0.130 0.000 1.045 158 V CA 1.702 63.946 62.300 -0.093 0.000 1.024 158 V CB -0.551 31.224 31.823 -0.079 0.000 0.651 158 V HN 0.411 nan 8.190 nan 0.000 0.449 159 R N -0.345 120.056 120.500 -0.165 0.000 2.096 159 R HA -0.217 4.123 4.340 0.000 0.000 0.235 159 R C 2.402 178.602 176.300 -0.167 0.000 1.127 159 R CA 1.738 57.699 56.100 -0.233 0.000 0.968 159 R CB -0.376 29.632 30.300 -0.487 0.000 0.861 159 R HN 0.622 nan 8.270 nan 0.000 0.440 160 Q N 0.757 120.476 119.800 -0.134 0.000 2.030 160 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 160 Q C 2.112 177.789 176.000 -0.538 0.000 0.986 160 Q CA 1.923 57.569 55.803 -0.261 0.000 0.843 160 Q CB -0.170 28.438 28.738 -0.217 0.000 0.904 160 Q HN 0.361 nan 8.270 nan 0.000 0.420 161 A N 0.919 123.519 122.820 -0.368 0.000 1.917 161 A HA -0.201 4.119 4.320 0.000 0.000 0.219 161 A C 2.112 179.548 177.584 -0.247 0.000 1.182 161 A CA 1.586 53.445 52.037 -0.297 0.000 0.633 161 A CB -0.877 18.041 19.000 -0.136 0.000 0.819 161 A HN 0.496 nan 8.150 nan 0.000 0.448 162 L N 0.365 121.471 121.223 -0.195 0.000 2.083 162 L HA -0.204 4.136 4.340 0.000 0.000 0.209 162 L C 3.031 179.810 176.870 -0.153 0.000 1.083 162 L CA 1.642 56.387 54.840 -0.158 0.000 0.752 162 L CB -0.501 41.510 42.059 -0.080 0.000 0.899 162 L HN 0.646 nan 8.230 nan 0.000 0.433 163 S N -1.617 113.994 115.700 -0.149 0.000 2.402 163 S HA -0.202 4.268 4.470 0.000 0.000 0.229 163 S C 1.722 176.330 174.600 0.014 0.000 1.021 163 S CA 0.955 59.119 58.200 -0.060 0.000 0.974 163 S CB -0.707 62.474 63.200 -0.032 0.000 0.800 163 S HN 0.547 nan 8.310 nan 0.000 0.484 164 H N 1.289 120.309 119.070 -0.083 0.000 2.395 164 H HA 0.212 4.768 4.556 0.000 0.000 0.299 164 H C 2.639 177.889 175.328 -0.131 0.000 1.070 164 H CA 0.687 56.682 56.048 -0.088 0.000 1.356 164 H CB -0.199 29.514 29.762 -0.081 0.000 1.401 164 H HN 0.589 nan 8.280 nan 0.000 0.524 165 A N 1.359 124.110 122.820 -0.115 0.000 1.902 165 A HA -0.203 4.117 4.320 0.000 0.000 0.217 165 A C 2.063 179.520 177.584 -0.211 0.000 1.181 165 A CA 1.694 53.534 52.037 -0.329 0.000 0.623 165 A CB -0.304 18.156 19.000 -0.899 0.000 0.818 165 A HN 0.437 nan 8.150 nan 0.000 0.443 166 E N -0.356 119.764 120.200 -0.134 0.000 2.150 166 E HA -0.052 4.298 4.350 0.000 0.000 0.193 166 E C 2.089 178.708 176.600 0.031 0.000 0.985 166 E CA 0.795 57.212 56.400 0.028 0.000 0.814 166 E CB -0.238 29.490 29.700 0.047 0.000 0.752 166 E HN 0.617 nan 8.360 nan 0.000 0.466 167 A N 0.141 122.974 122.820 0.022 0.000 2.172 167 A HA 0.100 4.420 4.320 0.000 0.000 0.216 167 A C 1.795 179.387 177.584 0.014 0.000 1.154 167 A CA 1.139 53.191 52.037 0.025 0.000 0.701 167 A CB -0.316 18.704 19.000 0.034 0.000 0.789 167 A HN 0.373 nan 8.150 nan 0.000 0.465 168 G N -2.510 106.294 108.800 0.007 0.000 2.163 168 G HA2 0.169 4.130 3.960 0.000 0.000 0.213 168 G HA3 0.169 4.130 3.960 0.000 0.000 0.213 168 G C 0.378 175.273 174.900 -0.008 0.000 0.991 168 G CA 0.117 45.221 45.100 0.008 0.000 0.653 168 G HN 1.573 nan 8.290 nan 0.000 0.518 169 A N -0.137 122.669 122.820 -0.024 0.000 2.567 169 A HA 0.504 4.824 4.320 0.000 0.000 0.240 169 A C 1.309 178.871 177.584 -0.037 0.000 1.053 169 A CA 1.499 53.510 52.037 -0.043 0.000 0.755 169 A CB 0.235 19.201 19.000 -0.056 0.000 0.978 169 A HN 0.563 nan 8.150 nan 0.000 0.507 170 Q N 0.848 120.624 119.800 -0.039 0.000 2.331 170 Q HA 0.162 4.502 4.340 0.000 0.000 0.203 170 Q C -0.196 175.774 176.000 -0.050 0.000 0.944 170 Q CA 0.930 56.712 55.803 -0.034 0.000 0.892 170 Q CB 0.170 28.890 28.738 -0.029 0.000 0.983 170 Q HN 0.529 nan 8.270 nan 0.000 0.482 171 V N 0.701 120.574 119.914 -0.070 0.000 2.686 171 V HA 0.478 4.598 4.120 0.000 0.000 0.306 171 V C -0.735 175.318 176.094 -0.068 0.000 1.065 171 V CA -1.218 61.031 62.300 -0.085 0.000 0.894 171 V CB 1.934 33.676 31.823 -0.136 0.000 1.004 171 V HN 0.009 nan 8.190 nan 0.000 0.424 172 V N 1.212 121.103 119.914 -0.037 0.000 2.513 172 V HA 1.007 5.127 4.120 0.000 0.000 0.299 172 V C 0.121 176.222 176.094 0.012 0.000 1.035 172 V CA -0.619 61.689 62.300 0.013 0.000 0.889 172 V CB 1.623 33.480 31.823 0.057 0.000 0.988 172 V HN 1.242 nan 8.190 nan 0.000 0.440 173 A N 5.453 128.307 122.820 0.057 0.000 2.536 173 A HA 0.830 5.150 4.320 0.000 0.000 0.329 173 A C -2.820 174.892 177.584 0.213 0.000 1.321 173 A CA -1.750 50.373 52.037 0.143 0.000 0.804 173 A CB 0.742 19.860 19.000 0.197 0.000 1.126 173 A HN 0.750 nan 8.150 nan 0.000 0.480 174 P HA 0.107 nan 4.420 nan 0.000 0.270 174 P C 0.738 178.078 177.300 0.066 0.000 1.242 174 P CA 0.266 63.421 63.100 0.092 0.000 0.768 174 P CB 1.081 32.815 31.700 0.057 0.000 0.820 175 S N 1.116 116.681 115.700 -0.225 0.000 2.568 175 S HA 0.009 4.479 4.470 0.000 0.000 0.232 175 S C 1.004 175.407 174.600 -0.328 0.000 0.975 175 S CA -0.256 57.500 58.200 -0.741 0.000 0.949 175 S CB -0.435 62.030 63.200 -1.224 0.000 0.829 175 S HN 0.418 nan 8.310 nan 0.000 0.479 176 D N 0.928 121.250 120.400 -0.131 0.000 2.305 176 D HA -0.048 4.592 4.640 0.000 0.000 0.206 176 D C 0.794 177.099 176.300 0.009 0.000 0.974 176 D CA 0.171 54.136 54.000 -0.059 0.000 0.871 176 D CB -0.382 40.382 40.800 -0.061 0.000 0.947 176 D HN 0.242 nan 8.370 nan 0.000 0.516 177 M N 0.086 119.703 119.600 0.029 0.000 2.393 177 M HA -0.162 4.318 4.480 0.000 0.000 0.201 177 M C -0.463 175.864 176.300 0.045 0.000 0.403 177 M CA 0.706 56.051 55.300 0.076 0.000 0.471 177 M CB -1.549 31.142 32.600 0.152 0.000 1.669 177 M HN 0.221 nan 8.290 nan 0.000 0.864 178 M N 0.171 119.755 119.600 -0.026 0.000 2.233 178 M HA 0.219 4.699 4.480 0.000 0.000 0.350 178 M C 0.631 176.927 176.300 -0.006 0.000 1.176 178 M CA -0.023 55.248 55.300 -0.047 0.000 1.150 178 M CB 0.357 32.909 32.600 -0.079 0.000 1.530 178 M HN 0.048 nan 8.290 nan 0.000 0.459 179 D N 1.569 121.973 120.400 0.007 0.000 2.424 179 D HA 0.314 4.954 4.640 0.000 0.000 0.244 179 D C 1.292 177.595 176.300 0.006 0.000 1.134 179 D CA 1.012 55.021 54.000 0.016 0.000 0.881 179 D CB 0.674 41.491 40.800 0.027 0.000 1.191 179 D HN 0.910 nan 8.370 nan 0.000 0.445 180 G N 2.510 111.314 108.800 0.007 0.000 2.184 180 G HA2 -0.363 3.597 3.960 0.000 0.000 0.264 180 G HA3 -0.363 3.597 3.960 0.000 0.000 0.264 180 G C 1.346 176.244 174.900 -0.003 0.000 0.975 180 G CA 0.682 45.783 45.100 0.003 0.000 0.642 180 G HN 0.569 nan 8.290 nan 0.000 0.536 181 R N 0.704 121.201 120.500 -0.005 0.000 2.115 181 R HA 0.085 4.425 4.340 0.000 0.000 0.226 181 R C 2.200 178.496 176.300 -0.007 0.000 1.100 181 R CA 1.660 57.754 56.100 -0.010 0.000 0.980 181 R CB -0.590 29.701 30.300 -0.015 0.000 0.875 181 R HN 0.422 nan 8.270 nan 0.000 0.445 182 I N 1.908 122.477 120.570 -0.002 0.000 2.163 182 I HA -0.132 4.038 4.170 0.000 0.000 0.243 182 I C 2.575 178.688 176.117 -0.006 0.000 1.085 182 I CA 1.682 62.981 61.300 -0.002 0.000 1.347 182 I CB -1.802 36.196 38.000 -0.003 0.000 1.044 182 I HN 0.361 nan 8.210 nan 0.000 0.408 183 G N 0.568 109.364 108.800 -0.006 0.000 2.440 183 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 183 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 183 G C 1.873 176.768 174.900 -0.008 0.000 1.154 183 G CA 1.120 46.216 45.100 -0.006 0.000 0.767 183 G HN 0.503 nan 8.290 nan 0.000 0.552 184 A N 0.662 123.476 122.820 -0.011 0.000 1.877 184 A HA 0.031 4.351 4.320 0.000 0.000 0.216 184 A C 2.422 179.995 177.584 -0.018 0.000 1.186 184 A CA 1.381 53.409 52.037 -0.016 0.000 0.620 184 A CB -0.372 18.617 19.000 -0.020 0.000 0.822 184 A HN 0.377 nan 8.150 nan 0.000 0.443 185 I N -1.192 119.367 120.570 -0.019 0.000 2.202 185 I HA -0.224 3.946 4.170 0.000 0.000 0.242 185 I C 2.670 178.780 176.117 -0.012 0.000 1.091 185 I CA 1.588 62.875 61.300 -0.022 0.000 1.368 185 I CB -0.207 37.781 38.000 -0.021 0.000 1.058 185 I HN 0.300 nan 8.210 nan 0.000 0.410 186 R N 1.429 121.925 120.500 -0.007 0.000 2.083 186 R HA -0.248 4.092 4.340 0.000 0.000 0.237 186 R C 2.100 178.402 176.300 0.004 0.000 1.137 186 R CA 2.045 58.145 56.100 -0.000 0.000 0.951 186 R CB -0.621 29.678 30.300 -0.002 0.000 0.851 186 R HN 0.421 nan 8.270 nan 0.000 0.434 187 E N -0.712 119.487 120.200 -0.001 0.000 2.085 187 E HA -0.193 4.157 4.350 0.000 0.000 0.194 187 E C 1.709 178.309 176.600 0.001 0.000 0.994 187 E CA 1.308 57.707 56.400 -0.002 0.000 0.801 187 E CB -0.215 29.481 29.700 -0.006 0.000 0.743 187 E HN 0.463 nan 8.360 nan 0.000 0.453 188 A N 0.896 123.714 122.820 -0.002 0.000 1.902 188 A HA -0.136 4.184 4.320 0.000 0.000 0.217 188 A C 2.188 179.794 177.584 0.037 0.000 1.181 188 A CA 1.086 53.124 52.037 0.003 0.000 0.623 188 A CB -0.580 18.411 19.000 -0.015 0.000 0.818 188 A HN 0.297 nan 8.150 nan 0.000 0.443 189 L N -0.734 120.517 121.223 0.047 0.000 2.056 189 L HA -0.152 4.188 4.340 0.000 0.000 0.207 189 L C 2.682 179.609 176.870 0.096 0.000 1.078 189 L CA 1.223 56.130 54.840 0.112 0.000 0.749 189 L CB -0.504 41.599 42.059 0.073 0.000 0.901 189 L HN 0.331 nan 8.230 nan 0.000 0.433 190 E N -0.421 119.804 120.200 0.043 0.000 2.077 190 E HA -0.207 4.143 4.350 0.000 0.000 0.193 190 E C 2.371 178.969 176.600 -0.003 0.000 0.989 190 E CA 1.445 57.856 56.400 0.018 0.000 0.800 190 E CB -0.248 29.457 29.700 0.008 0.000 0.746 190 E HN 0.298 nan 8.360 nan 0.000 0.452 191 S N 0.331 116.030 115.700 -0.001 0.000 2.383 191 S HA -0.129 4.341 4.470 0.000 0.000 0.229 191 S C 1.886 176.466 174.600 -0.033 0.000 1.030 191 S CA 1.282 59.473 58.200 -0.015 0.000 1.002 191 S CB -0.025 63.168 63.200 -0.012 0.000 0.829 191 S HN 0.294 nan 8.310 nan 0.000 0.467 192 A N -0.555 122.249 122.820 -0.027 0.000 2.238 192 A HA 0.499 4.819 4.320 0.000 0.000 0.208 192 A C 1.621 179.047 177.584 -0.262 0.000 1.177 192 A CA 0.903 52.887 52.037 -0.089 0.000 0.804 192 A CB -0.885 18.132 19.000 0.028 0.000 0.823 192 A HN 1.357 nan 8.150 nan 0.000 0.482 193 G N -1.213 107.475 108.800 -0.188 0.000 2.141 193 G HA2 -0.210 3.750 3.960 0.000 0.000 0.231 193 G HA3 -0.210 3.750 3.960 0.000 0.000 0.231 193 G C 0.083 174.840 174.900 -0.239 0.000 0.984 193 G CA 0.226 45.201 45.100 -0.208 0.000 0.660 193 G HN 0.644 nan 8.290 nan 0.000 0.525 194 H N 1.460 120.523 119.070 -0.011 0.000 2.768 194 H HA 0.299 4.855 4.556 0.000 0.000 0.219 194 H C 1.782 177.105 175.328 -0.009 0.000 1.898 194 H CA 0.702 56.745 56.048 -0.009 0.000 1.313 194 H CB -0.077 29.679 29.762 -0.009 0.000 1.701 194 H HN 0.267 nan 8.280 nan 0.000 0.534 195 T N 0.301 114.892 114.554 0.061 0.000 2.759 195 T HA -0.129 4.221 4.350 0.000 0.000 0.269 195 T C 1.593 176.316 174.700 0.038 0.000 1.042 195 T CA 1.114 63.235 62.100 0.035 0.000 1.140 195 T CB 0.207 69.082 68.868 0.011 0.000 0.864 195 T HN 0.486 nan 8.240 nan 0.000 0.455 196 N N 0.818 119.546 118.700 0.046 0.000 2.203 196 N HA 0.152 4.892 4.740 0.000 0.000 0.207 196 N C -0.381 175.144 175.510 0.025 0.000 1.130 196 N CA 0.003 53.071 53.050 0.030 0.000 0.861 196 N CB 0.564 39.066 38.487 0.025 0.000 1.005 196 N HN 0.209 nan 8.380 nan 0.000 0.507 197 V N 2.286 122.222 119.914 0.037 0.000 2.479 197 V HA 0.062 4.182 4.120 0.000 0.000 0.281 197 V C 0.881 176.969 176.094 -0.009 0.000 1.031 197 V CA -0.114 62.190 62.300 0.007 0.000 1.038 197 V CB 0.133 31.952 31.823 -0.007 0.000 0.981 197 V HN 0.053 nan 8.190 nan 0.000 0.478 198 R N 3.254 123.737 120.500 -0.028 0.000 2.582 198 R HA 0.538 4.878 4.340 0.000 0.000 0.271 198 R C -0.741 175.529 176.300 -0.050 0.000 1.078 198 R CA -0.278 55.797 56.100 -0.043 0.000 1.127 198 R CB 1.084 31.344 30.300 -0.067 0.000 1.038 198 R HN 0.532 nan 8.270 nan 0.000 0.500 199 V N 3.465 123.349 119.914 -0.049 0.000 2.378 199 V HA 0.288 4.409 4.120 0.000 0.000 0.288 199 V C -0.400 175.651 176.094 -0.070 0.000 1.016 199 V CA -0.539 61.735 62.300 -0.043 0.000 0.840 199 V CB 1.500 33.310 31.823 -0.022 0.000 0.994 199 V HN 0.703 nan 8.190 nan 0.000 0.431 200 M N 5.407 124.952 119.600 -0.092 0.000 2.103 200 M HA 0.660 5.140 4.480 0.000 0.000 0.350 200 M C 0.190 176.455 176.300 -0.060 0.000 1.100 200 M CA -0.439 54.766 55.300 -0.157 0.000 1.042 200 M CB 0.658 33.085 32.600 -0.289 0.000 1.368 200 M HN 0.735 nan 8.290 nan 0.000 0.404 201 A N 4.231 127.032 122.820 -0.030 0.000 2.409 201 A HA 0.275 4.595 4.320 0.000 0.000 0.262 201 A C -1.258 176.362 177.584 0.060 0.000 1.113 201 A CA -0.112 51.952 52.037 0.045 0.000 0.790 201 A CB -0.017 18.992 19.000 0.015 0.000 1.046 201 A HN 0.790 nan 8.150 nan 0.000 0.496 202 Y N 2.928 123.229 120.300 0.002 0.000 2.613 202 Y HA 0.168 4.718 4.550 0.000 0.000 0.354 202 Y C 1.515 177.414 175.900 -0.002 0.000 1.063 202 Y CA 0.398 58.509 58.100 0.019 0.000 1.384 202 Y CB 0.815 39.289 38.460 0.024 0.000 1.199 202 Y HN 0.751 nan 8.280 nan 0.000 0.517 203 S N 2.054 117.808 115.700 0.091 0.000 2.371 203 S HA 0.134 4.604 4.470 0.000 0.000 0.219 203 S C 0.974 175.579 174.600 0.008 0.000 1.040 203 S CA 0.580 58.801 58.200 0.034 0.000 0.958 203 S CB 0.123 63.317 63.200 -0.009 0.000 0.860 203 S HN 0.560 nan 8.310 nan 0.000 0.487 204 A N 1.857 124.680 122.820 0.006 0.000 2.654 204 A HA 0.533 4.853 4.320 0.000 0.000 0.345 204 A C -0.250 177.272 177.584 -0.104 0.000 1.368 204 A CA -0.413 51.569 52.037 -0.092 0.000 0.895 204 A CB 0.033 19.043 19.000 0.016 0.000 1.143 204 A HN 0.242 nan 8.150 nan 0.000 0.490 205 K N 2.356 122.670 120.400 -0.142 0.000 2.339 205 K HA 0.533 4.853 4.320 0.000 0.000 0.264 205 K C -1.543 174.950 176.600 -0.179 0.000 0.986 205 K CA -0.412 55.856 56.287 -0.031 0.000 0.866 205 K CB 0.709 33.262 32.500 0.088 0.000 1.103 205 K HN 0.549 nan 8.250 nan 0.000 0.441 206 Y N 1.327 121.578 120.300 -0.081 0.000 2.320 206 Y HA 0.319 4.869 4.550 0.000 0.000 0.324 206 Y C 0.581 176.478 175.900 -0.005 0.000 1.190 206 Y CA -0.638 57.387 58.100 -0.125 0.000 1.215 206 Y CB 1.613 39.821 38.460 -0.419 0.000 1.221 206 Y HN 0.645 nan 8.280 nan 0.000 0.486 207 A N 2.569 125.462 122.820 0.120 0.000 2.666 207 A HA 0.380 4.700 4.320 0.000 0.000 0.301 207 A C 0.117 177.722 177.584 0.036 0.000 1.470 207 A CA 0.101 52.182 52.037 0.074 0.000 1.159 207 A CB -0.641 18.367 19.000 0.013 0.000 1.116 207 A HN 0.496 nan 8.150 nan 0.000 0.548 208 S N 1.420 117.041 115.700 -0.132 0.000 2.536 208 S HA 0.597 5.068 4.470 0.000 0.000 0.298 208 S C 1.023 175.459 174.600 -0.274 0.000 1.083 208 S CA 0.048 58.106 58.200 -0.237 0.000 0.995 208 S CB 1.565 64.490 63.200 -0.458 0.000 1.058 208 S HN 1.216 nan 8.310 nan 0.000 0.488 209 A N 2.977 125.679 122.820 -0.196 0.000 2.168 209 A HA 0.118 4.438 4.320 0.000 0.000 0.215 209 A C 0.947 178.381 177.584 -0.250 0.000 1.152 209 A CA 0.891 52.797 52.037 -0.218 0.000 0.716 209 A CB -0.707 18.129 19.000 -0.273 0.000 0.794 209 A HN 0.883 nan 8.150 nan 0.000 0.465 210 Y N -1.990 118.204 120.300 -0.176 0.000 2.616 210 Y HA -0.084 4.466 4.550 0.000 0.000 0.296 210 Y C 1.290 177.204 175.900 0.023 0.000 1.154 210 Y CA 0.644 58.701 58.100 -0.071 0.000 1.325 210 Y CB -0.306 38.140 38.460 -0.023 0.000 1.007 210 Y HN 0.445 nan 8.280 nan 0.000 0.542 211 Y N -1.118 119.264 120.300 0.136 0.000 2.546 211 Y HA 0.144 4.694 4.550 0.000 0.000 0.287 211 Y C 2.227 178.182 175.900 0.092 0.000 1.158 211 Y CA -0.219 57.925 58.100 0.074 0.000 1.307 211 Y CB -0.972 37.491 38.460 0.005 0.000 1.036 211 Y HN 0.092 nan 8.280 nan 0.000 0.532 212 G N 1.554 110.475 108.800 0.202 0.000 2.491 212 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 212 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 212 G C -0.431 174.533 174.900 0.108 0.000 1.180 212 G CA 0.785 45.962 45.100 0.129 0.000 0.774 212 G HN 0.272 nan 8.290 nan 0.000 0.562 213 P HA -0.135 nan 4.420 nan 0.000 0.217 213 P C 1.500 178.784 177.300 -0.026 0.000 1.148 213 P CA 0.735 63.853 63.100 0.030 0.000 0.828 213 P CB -0.122 31.610 31.700 0.053 0.000 0.783 214 F N 0.571 120.471 119.950 -0.083 0.000 2.259 214 F HA -0.074 4.453 4.527 0.000 0.000 0.298 214 F C 2.057 177.745 175.800 -0.185 0.000 1.088 214 F CA 1.187 59.111 58.000 -0.127 0.000 1.358 214 F CB -0.329 38.642 39.000 -0.048 0.000 1.040 214 F HN -0.283 nan 8.300 nan 0.000 0.505 215 R N 0.271 120.832 120.500 0.102 0.000 2.073 215 R HA -0.182 4.158 4.340 0.000 0.000 0.234 215 R C 2.070 178.257 176.300 -0.189 0.000 1.134 215 R CA 1.557 57.648 56.100 -0.015 0.000 0.952 215 R CB -0.882 29.464 30.300 0.076 0.000 0.850 215 R HN 0.289 nan 8.270 nan 0.000 0.433 216 D N 0.722 121.016 120.400 -0.176 0.000 2.127 216 D HA -0.205 4.435 4.640 0.000 0.000 0.190 216 D C 1.804 177.879 176.300 -0.376 0.000 1.000 216 D CA 2.058 55.927 54.000 -0.219 0.000 0.839 216 D CB -0.235 40.463 40.800 -0.170 0.000 0.955 216 D HN 0.211 nan 8.370 nan 0.000 0.446 217 A N 0.070 122.532 122.820 -0.596 0.000 1.892 217 A HA -0.173 4.147 4.320 0.000 0.000 0.218 217 A C 2.515 179.514 177.584 -0.974 0.000 1.188 217 A CA 2.985 54.405 52.037 -1.027 0.000 0.631 217 A CB -0.870 16.962 19.000 -1.947 0.000 0.822 217 A HN 0.397 nan 8.150 nan 0.000 0.447 218 V N -4.158 115.228 119.914 -0.880 0.000 3.506 218 V HA 0.516 4.636 4.120 0.000 0.000 0.263 218 V C 1.478 177.373 176.094 -0.332 0.000 1.203 218 V CA 0.835 62.804 62.300 -0.553 0.000 1.133 218 V CB -0.746 30.756 31.823 -0.535 0.000 0.802 218 V HN 1.653 nan 8.190 nan 0.000 0.459 219 G N 1.350 109.969 108.800 -0.301 0.000 2.136 219 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 219 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 219 G C 0.291 175.103 174.900 -0.146 0.000 0.989 219 G CA 0.671 45.656 45.100 -0.192 0.000 0.682 219 G HN 1.300 nan 8.290 nan 0.000 0.522 229 K N 0.645 120.952 120.400 -0.154 0.000 2.536 229 K HA 0.399 4.719 4.320 0.000 0.000 0.203 229 K C 0.988 177.292 176.600 -0.494 0.000 1.063 229 K CA 0.194 56.172 56.287 -0.516 0.000 1.063 229 K CB 1.421 33.507 32.500 -0.690 0.000 0.843 229 K HN 0.180 nan 8.250 nan 0.000 0.521 230 A N 1.500 124.212 122.820 -0.180 0.000 2.172 230 A HA -0.099 4.221 4.320 0.000 0.000 0.216 230 A C 2.099 179.674 177.584 -0.015 0.000 1.154 230 A CA 1.647 53.636 52.037 -0.079 0.000 0.701 230 A CB -0.635 18.359 19.000 -0.010 0.000 0.789 230 A HN 0.351 nan 8.150 nan 0.000 0.465 231 T N -3.837 110.742 114.554 0.040 0.000 3.100 231 T HA 0.080 4.430 4.350 0.000 0.000 0.253 231 T C 1.194 176.058 174.700 0.272 0.000 1.118 231 T CA 1.076 63.299 62.100 0.205 0.000 1.058 231 T CB -0.414 68.676 68.868 0.370 0.000 0.953 231 T HN 0.748 nan 8.240 nan 0.000 0.515 232 Y N -0.492 119.813 120.300 0.009 0.000 2.731 232 Y HA 0.515 5.065 4.550 0.000 0.000 0.269 232 Y C 0.779 176.667 175.900 -0.019 0.000 1.156 232 Y CA -1.211 56.881 58.100 -0.014 0.000 1.191 232 Y CB -0.109 38.318 38.460 -0.055 0.000 1.382 232 Y HN 0.082 nan 8.280 nan 0.000 0.477 233 Q N 1.868 121.530 119.800 -0.230 0.000 2.354 233 Q HA 0.351 4.691 4.340 0.000 0.000 0.244 233 Q C -0.545 175.392 176.000 -0.105 0.000 0.969 233 Q CA -0.224 55.489 55.803 -0.149 0.000 0.885 233 Q CB 1.243 29.875 28.738 -0.176 0.000 1.241 233 Q HN 0.294 nan 8.270 nan 0.000 0.461 234 M N 1.364 120.865 119.600 -0.165 0.000 2.241 234 M HA 0.042 4.522 4.480 0.000 0.000 0.335 234 M C 0.015 176.334 176.300 0.031 0.000 1.122 234 M CA -0.332 54.862 55.300 -0.176 0.000 1.164 234 M CB 0.499 32.756 32.600 -0.571 0.000 1.459 234 M HN 0.531 nan 8.290 nan 0.000 0.461 235 D N 3.267 123.733 120.400 0.110 0.000 2.401 235 D HA 0.090 4.730 4.640 0.000 0.000 0.254 235 D C -1.834 174.708 176.300 0.402 0.000 1.192 235 D CA -1.674 52.446 54.000 0.200 0.000 0.885 235 D CB 1.141 42.024 40.800 0.138 0.000 1.147 235 D HN 0.217 nan 8.370 nan 0.000 0.478 236 P HA -0.149 nan 4.420 nan 0.000 0.219 236 P C 0.763 178.202 177.300 0.232 0.000 1.144 236 P CA 1.324 64.635 63.100 0.351 0.000 0.806 236 P CB 0.185 32.026 31.700 0.235 0.000 0.771 237 A N -1.864 121.074 122.820 0.195 0.000 2.121 237 A HA -0.068 4.252 4.320 0.000 0.000 0.218 237 A C 0.855 178.540 177.584 0.168 0.000 1.154 237 A CA 0.924 53.042 52.037 0.136 0.000 0.679 237 A CB -0.690 18.372 19.000 0.104 0.000 0.795 237 A HN 0.194 nan 8.150 nan 0.000 0.458 238 N N -1.066 117.795 118.700 0.269 0.000 2.400 238 N HA 0.418 5.158 4.740 0.000 0.000 0.288 238 N C 0.367 176.073 175.510 0.327 0.000 1.024 238 N CA 0.181 53.383 53.050 0.254 0.000 0.894 238 N CB 1.770 40.386 38.487 0.215 0.000 1.173 238 N HN 0.108 nan 8.380 nan 0.000 0.487 239 S N 1.085 116.924 115.700 0.231 0.000 2.891 239 S HA 0.051 4.521 4.470 0.000 0.000 0.247 239 S C 0.731 175.447 174.600 0.195 0.000 1.063 239 S CA 0.147 58.482 58.200 0.225 0.000 0.857 239 S CB -0.023 63.271 63.200 0.156 0.000 0.800 239 S HN 0.401 nan 8.310 nan 0.000 0.540 240 D N 1.922 122.422 120.400 0.167 0.000 2.149 240 D HA -0.129 4.511 4.640 0.000 0.000 0.198 240 D C 1.778 178.230 176.300 0.254 0.000 0.990 240 D CA 1.169 55.273 54.000 0.175 0.000 0.839 240 D CB -0.391 40.513 40.800 0.174 0.000 0.948 240 D HN 0.639 nan 8.370 nan 0.000 0.460 241 E N 0.324 120.668 120.200 0.241 0.000 2.160 241 E HA -0.168 4.182 4.350 0.000 0.000 0.195 241 E C 1.911 178.632 176.600 0.201 0.000 0.991 241 E CA 0.915 57.459 56.400 0.241 0.000 0.810 241 E CB 0.029 29.814 29.700 0.142 0.000 0.742 241 E HN 0.191 nan 8.360 nan 0.000 0.466 242 A N 0.807 123.732 122.820 0.175 0.000 1.972 242 A HA -0.133 4.187 4.320 0.000 0.000 0.219 242 A C 2.122 179.798 177.584 0.153 0.000 1.169 242 A CA 0.877 52.999 52.037 0.141 0.000 0.635 242 A CB -0.452 18.678 19.000 0.217 0.000 0.810 242 A HN 0.290 nan 8.150 nan 0.000 0.446 243 L N -1.476 119.849 121.223 0.170 0.000 2.093 243 L HA -0.144 4.196 4.340 0.000 0.000 0.208 243 L C 2.560 179.506 176.870 0.127 0.000 1.085 243 L CA 1.078 56.043 54.840 0.209 0.000 0.755 243 L CB -0.734 41.371 42.059 0.077 0.000 0.904 243 L HN 0.480 nan 8.230 nan 0.000 0.435 244 H N -0.252 118.913 119.070 0.158 0.000 2.389 244 H HA -0.092 4.464 4.556 0.000 0.000 0.299 244 H C 2.134 177.490 175.328 0.047 0.000 1.081 244 H CA 0.998 57.111 56.048 0.108 0.000 1.345 244 H CB 0.242 30.051 29.762 0.079 0.000 1.393 244 H HN 0.343 nan 8.280 nan 0.000 0.520 245 E N 0.610 120.891 120.200 0.136 0.000 2.051 245 E HA -0.095 4.255 4.350 0.000 0.000 0.192 245 E C 2.548 179.126 176.600 -0.037 0.000 0.991 245 E CA 0.573 56.998 56.400 0.042 0.000 0.799 245 E CB -0.210 29.500 29.700 0.018 0.000 0.748 245 E HN 0.194 nan 8.360 nan 0.000 0.449 246 V N 1.641 121.496 119.914 -0.098 0.000 2.358 246 V HA -0.238 3.882 4.120 0.000 0.000 0.246 246 V C 2.465 178.266 176.094 -0.488 0.000 1.047 246 V CA 1.665 63.787 62.300 -0.297 0.000 1.035 246 V CB -0.844 30.746 31.823 -0.388 0.000 0.658 246 V HN 0.239 nan 8.190 nan 0.000 0.452 247 A N 0.184 122.738 122.820 -0.442 0.000 1.883 247 A HA -0.199 4.121 4.320 0.000 0.000 0.217 247 A C 2.446 179.954 177.584 -0.126 0.000 1.186 247 A CA 2.350 54.213 52.037 -0.291 0.000 0.624 247 A CB -0.867 18.183 19.000 0.083 0.000 0.822 247 A HN 0.583 nan 8.150 nan 0.000 0.444 248 A N -0.056 122.732 122.820 -0.053 0.000 1.902 248 A HA -0.195 4.125 4.320 0.000 0.000 0.217 248 A C 1.770 179.328 177.584 -0.045 0.000 1.181 248 A CA 1.951 53.977 52.037 -0.019 0.000 0.623 248 A CB -0.635 18.372 19.000 0.013 0.000 0.818 248 A HN 0.476 nan 8.150 nan 0.000 0.443 249 D N -0.001 120.354 120.400 -0.075 0.000 2.144 249 D HA -0.104 4.536 4.640 0.000 0.000 0.199 249 D C 1.926 178.179 176.300 -0.078 0.000 0.984 249 D CA 0.969 54.929 54.000 -0.067 0.000 0.834 249 D CB -0.337 40.425 40.800 -0.065 0.000 0.955 249 D HN 0.454 nan 8.370 nan 0.000 0.465 250 L N 0.587 121.732 121.223 -0.129 0.000 2.056 250 L HA -0.098 4.242 4.340 0.000 0.000 0.207 250 L C 2.506 179.347 176.870 -0.049 0.000 1.078 250 L CA 0.984 55.762 54.840 -0.103 0.000 0.749 250 L CB -0.374 41.585 42.059 -0.165 0.000 0.901 250 L HN -0.027 nan 8.230 nan 0.000 0.433 251 A N -0.124 122.672 122.820 -0.041 0.000 1.940 251 A HA -0.231 4.089 4.320 0.000 0.000 0.219 251 A C 2.047 179.627 177.584 -0.006 0.000 1.176 251 A CA 1.684 53.716 52.037 -0.009 0.000 0.631 251 A CB -0.423 18.581 19.000 0.006 0.000 0.814 251 A HN 0.473 nan 8.150 nan 0.000 0.446 252 E N -1.852 118.340 120.200 -0.014 0.000 2.511 252 E HA 0.243 4.593 4.350 0.000 0.000 0.196 252 E C 1.061 177.655 176.600 -0.010 0.000 1.066 252 E CA 0.313 56.708 56.400 -0.009 0.000 0.871 252 E CB -0.064 29.630 29.700 -0.010 0.000 0.863 252 E HN 0.768 nan 8.360 nan 0.000 0.520 253 G N 0.773 109.566 108.800 -0.013 0.000 2.168 253 G HA2 -0.236 3.724 3.960 0.000 0.000 0.197 253 G HA3 -0.236 3.724 3.960 0.000 0.000 0.197 253 G C 0.354 175.245 174.900 -0.014 0.000 0.997 253 G CA -0.220 44.874 45.100 -0.010 0.000 0.658 253 G HN 0.422 nan 8.290 nan 0.000 0.513 254 A N 0.416 123.222 122.820 -0.022 0.000 2.540 254 A HA 0.463 4.784 4.320 0.000 0.000 0.239 254 A C 1.226 178.797 177.584 -0.021 0.000 1.061 254 A CA 1.084 53.105 52.037 -0.026 0.000 0.758 254 A CB 0.252 19.231 19.000 -0.035 0.000 0.991 254 A HN 0.287 nan 8.150 nan 0.000 0.502 255 D N 1.139 121.524 120.400 -0.025 0.000 2.271 255 D HA 0.101 4.741 4.640 0.000 0.000 0.206 255 D C -0.019 176.282 176.300 0.002 0.000 0.967 255 D CA 1.273 55.265 54.000 -0.014 0.000 0.867 255 D CB 0.120 40.905 40.800 -0.025 0.000 0.960 255 D HN 0.612 nan 8.370 nan 0.000 0.509 256 M N 0.038 119.622 119.600 -0.026 0.000 2.531 256 M HA 0.277 4.757 4.480 0.000 0.000 0.286 256 M C -0.880 175.424 176.300 0.006 0.000 1.232 256 M CA -0.945 54.367 55.300 0.020 0.000 0.877 256 M CB 3.538 36.014 32.600 -0.206 0.000 1.726 256 M HN -0.270 nan 8.290 nan 0.000 0.463 257 V N -0.443 119.530 119.914 0.098 0.000 2.823 257 V HA 0.849 4.969 4.120 0.000 0.000 0.312 257 V C -0.980 175.170 176.094 0.093 0.000 1.072 257 V CA -0.648 61.676 62.300 0.040 0.000 0.937 257 V CB 2.099 33.916 31.823 -0.011 0.000 1.013 257 V HN 1.018 nan 8.190 nan 0.000 0.430 258 M N 3.533 123.139 119.600 0.010 0.000 2.530 258 M HA 0.750 5.230 4.480 0.000 0.000 0.307 258 M C -1.761 174.551 176.300 0.019 0.000 1.161 258 M CA -0.663 54.630 55.300 -0.011 0.000 0.903 258 M CB 2.387 34.846 32.600 -0.235 0.000 1.711 258 M HN 0.679 nan 8.290 nan 0.000 0.451 259 V N 3.734 123.683 119.914 0.059 0.000 2.483 259 V HA 0.610 4.730 4.120 0.000 0.000 0.295 259 V C -0.614 175.561 176.094 0.135 0.000 1.035 259 V CA -0.580 61.792 62.300 0.119 0.000 0.896 259 V CB 1.786 33.707 31.823 0.164 0.000 0.986 259 V HN 0.822 nan 8.190 nan 0.000 0.447 260 K N 5.540 126.043 120.400 0.171 0.000 2.543 260 K HA 0.530 4.850 4.320 0.000 0.000 0.255 260 K C -2.955 173.736 176.600 0.152 0.000 0.934 260 K CA -1.584 54.825 56.287 0.203 0.000 0.810 260 K CB 2.934 35.598 32.500 0.273 0.000 1.315 260 K HN 0.327 nan 8.250 nan 0.000 0.433 261 P HA 0.047 nan 4.420 nan 0.000 0.281 261 P C -0.116 177.360 177.300 0.293 0.000 1.274 261 P CA -0.002 63.227 63.100 0.215 0.000 0.794 261 P CB 0.520 32.339 31.700 0.198 0.000 1.201 262 G N -1.463 107.524 108.800 0.312 0.000 2.598 262 G HA2 0.006 3.966 3.960 0.000 0.000 0.225 262 G HA3 0.006 3.966 3.960 0.000 0.000 0.225 262 G C 1.343 176.542 174.900 0.499 0.000 1.631 262 G CA 0.192 45.527 45.100 0.391 0.000 0.821 262 G HN 0.382 nan 8.290 nan 0.000 0.610 263 M N 1.187 121.047 119.600 0.433 0.000 2.159 263 M HA 0.019 4.499 4.480 0.000 0.000 0.263 263 M C -0.710 175.553 176.300 -0.061 0.000 1.063 263 M CA 1.300 56.668 55.300 0.113 0.000 1.110 263 M CB -0.376 32.209 32.600 -0.026 0.000 1.374 263 M HN 0.109 nan 8.290 nan 0.000 0.411 264 P HA -0.104 nan 4.420 nan 0.000 0.236 264 P C -0.427 176.396 177.300 -0.796 0.000 1.172 264 P CA 1.264 64.075 63.100 -0.481 0.000 0.759 264 P CB -0.169 31.138 31.700 -0.654 0.000 0.843 265 Y N -2.506 117.752 120.300 -0.070 0.000 2.721 265 Y HA 0.270 4.820 4.550 0.000 0.000 0.251 265 Y C 1.570 177.490 175.900 0.033 0.000 1.136 265 Y CA -0.300 57.763 58.100 -0.062 0.000 1.142 265 Y CB -0.418 37.994 38.460 -0.080 0.000 1.212 265 Y HN -0.213 nan 8.280 nan 0.000 0.565 266 L N 0.574 121.846 121.223 0.081 0.000 2.191 266 L HA -0.230 4.111 4.340 0.000 0.000 0.212 266 L C 2.118 179.035 176.870 0.080 0.000 1.103 266 L CA 1.687 56.589 54.840 0.103 0.000 0.769 266 L CB -0.246 41.826 42.059 0.022 0.000 0.908 266 L HN 0.416 nan 8.230 nan 0.000 0.438 267 D N 0.521 120.947 120.400 0.042 0.000 2.144 267 D HA -0.219 4.421 4.640 0.000 0.000 0.199 267 D C 2.036 178.392 176.300 0.093 0.000 0.984 267 D CA 1.211 55.239 54.000 0.046 0.000 0.834 267 D CB -0.216 40.595 40.800 0.018 0.000 0.955 267 D HN 0.250 nan 8.370 nan 0.000 0.465 268 I N 1.283 121.940 120.570 0.145 0.000 2.142 268 I HA -0.197 3.973 4.170 0.000 0.000 0.240 268 I C 2.865 179.087 176.117 0.175 0.000 1.078 268 I CA 0.484 61.904 61.300 0.201 0.000 1.343 268 I CB -1.246 36.937 38.000 0.305 0.000 1.046 268 I HN -0.031 nan 8.210 nan 0.000 0.405 269 V N 1.411 121.427 119.914 0.171 0.000 2.278 269 V HA -0.325 3.795 4.120 0.000 0.000 0.251 269 V C 2.802 178.958 176.094 0.104 0.000 1.062 269 V CA 2.358 64.741 62.300 0.139 0.000 1.038 269 V CB -0.967 30.947 31.823 0.152 0.000 0.646 269 V HN 0.355 nan 8.190 nan 0.000 0.447 270 R N 0.365 120.918 120.500 0.088 0.000 2.081 270 R HA -0.117 4.223 4.340 0.000 0.000 0.235 270 R C 2.389 178.721 176.300 0.053 0.000 1.131 270 R CA 1.695 57.829 56.100 0.057 0.000 0.960 270 R CB -0.420 29.904 30.300 0.041 0.000 0.856 270 R HN 0.459 nan 8.270 nan 0.000 0.436 271 R N -0.583 119.958 120.500 0.068 0.000 2.075 271 R HA -0.024 4.316 4.340 0.000 0.000 0.232 271 R C 2.246 178.591 176.300 0.074 0.000 1.126 271 R CA 1.437 57.570 56.100 0.055 0.000 0.963 271 R CB -0.372 29.971 30.300 0.072 0.000 0.858 271 R HN 0.094 nan 8.270 nan 0.000 0.435 272 V N 1.683 121.683 119.914 0.142 0.000 2.295 272 V HA -0.265 3.855 4.120 0.000 0.000 0.246 272 V C 2.333 178.558 176.094 0.219 0.000 1.049 272 V CA 1.867 64.313 62.300 0.244 0.000 1.024 272 V CB -0.408 31.547 31.823 0.220 0.000 0.648 272 V HN 0.199 nan 8.190 nan 0.000 0.447 273 K N 0.778 121.250 120.400 0.120 0.000 2.032 273 K HA -0.203 4.117 4.320 0.000 0.000 0.209 273 K C 1.702 178.329 176.600 0.045 0.000 1.048 273 K CA 2.064 58.399 56.287 0.079 0.000 0.927 273 K CB -0.686 31.837 32.500 0.038 0.000 0.712 273 K HN 0.438 nan 8.250 nan 0.000 0.441 274 D N -0.038 120.369 120.400 0.013 0.000 2.144 274 D HA -0.121 4.519 4.640 0.000 0.000 0.200 274 D C 1.785 178.028 176.300 -0.094 0.000 0.978 274 D CA 1.094 55.076 54.000 -0.030 0.000 0.833 274 D CB -0.073 40.708 40.800 -0.032 0.000 0.961 274 D HN 0.374 nan 8.370 nan 0.000 0.470 275 E N -0.782 119.315 120.200 -0.171 0.000 2.112 275 E HA -0.038 4.312 4.350 0.000 0.000 0.190 275 E C 1.204 177.452 176.600 -0.586 0.000 0.979 275 E CA 0.854 56.968 56.400 -0.477 0.000 0.814 275 E CB -0.028 29.208 29.700 -0.774 0.000 0.762 275 E HN 0.227 nan 8.360 nan 0.000 0.460 276 F N -0.328 119.623 119.950 0.001 0.000 2.727 276 F HA 0.344 4.871 4.527 0.000 0.000 0.302 276 F C 0.320 176.124 175.800 0.006 0.000 1.107 276 F CA -0.290 57.712 58.000 0.003 0.000 1.277 276 F CB 0.506 39.510 39.000 0.008 0.000 1.079 276 F HN -0.262 nan 8.300 nan 0.000 0.594 277 R N 0.457 121.039 120.500 0.136 0.000 3.322 277 R HA -0.168 4.172 4.340 0.000 0.000 0.253 277 R C -0.258 176.098 176.300 0.093 0.000 0.987 277 R CA 0.697 56.845 56.100 0.080 0.000 0.666 277 R CB -2.434 27.893 30.300 0.045 0.000 1.072 277 R HN 0.295 nan 8.270 nan 0.000 0.447 278 A N 0.176 123.067 122.820 0.120 0.000 2.350 278 A HA 0.787 5.107 4.320 0.000 0.000 0.318 278 A C -2.384 175.245 177.584 0.074 0.000 1.132 278 A CA -1.783 50.312 52.037 0.096 0.000 0.811 278 A CB 1.230 20.291 19.000 0.102 0.000 1.313 278 A HN -0.080 nan 8.150 nan 0.000 0.454 279 P HA 0.231 nan 4.420 nan 0.000 0.265 279 P C -0.697 176.693 177.300 0.151 0.000 1.222 279 P CA 0.722 63.891 63.100 0.115 0.000 0.767 279 P CB 0.544 32.387 31.700 0.239 0.000 0.801 280 T N 4.432 118.922 114.554 -0.106 0.000 2.812 280 T HA 0.584 4.934 4.350 0.000 0.000 0.282 280 T C -0.512 173.902 174.700 -0.477 0.000 0.990 280 T CA -0.130 61.912 62.100 -0.096 0.000 0.960 280 T CB 0.343 69.183 68.868 -0.047 0.000 0.948 280 T HN 0.028 nan 8.240 nan 0.000 0.438 281 F N 1.416 121.320 119.950 -0.077 0.000 2.579 281 F HA 0.819 5.346 4.527 0.000 0.000 0.324 281 F C -0.043 175.672 175.800 -0.141 0.000 1.058 281 F CA -1.064 56.857 58.000 -0.132 0.000 0.944 281 F CB 1.809 40.703 39.000 -0.178 0.000 1.245 281 F HN 0.275 nan 8.300 nan 0.000 0.477 282 V N 1.791 121.661 119.914 -0.073 0.000 2.932 282 V HA 0.456 4.576 4.120 0.000 0.000 0.307 282 V C -2.113 173.847 176.094 -0.222 0.000 1.147 282 V CA -0.655 61.552 62.300 -0.154 0.000 0.951 282 V CB 2.121 33.792 31.823 -0.252 0.000 1.031 282 V HN 0.580 nan 8.190 nan 0.000 0.426 283 Y N 4.772 124.947 120.300 -0.208 0.000 2.369 283 Y HA 0.464 5.015 4.550 0.000 0.000 0.337 283 Y C 0.275 176.113 175.900 -0.102 0.000 0.961 283 Y CA -0.497 57.510 58.100 -0.155 0.000 1.186 283 Y CB 1.540 39.977 38.460 -0.038 0.000 1.139 283 Y HN 0.722 nan 8.280 nan 0.000 0.494 284 Q N 6.498 126.399 119.800 0.168 0.000 2.402 284 Q HA 0.404 4.744 4.340 0.000 0.000 0.238 284 Q C -0.441 175.863 176.000 0.506 0.000 1.126 284 Q CA -0.479 55.511 55.803 0.313 0.000 0.904 284 Q CB 0.237 29.159 28.738 0.307 0.000 1.357 284 Q HN 0.657 nan 8.270 nan 0.000 0.491 285 V N 1.199 121.370 119.914 0.429 0.000 3.336 285 V HA 0.217 4.337 4.120 0.000 0.000 0.304 285 V C 1.394 177.784 176.094 0.493 0.000 1.073 285 V CA 0.405 62.925 62.300 0.366 0.000 1.074 285 V CB 1.138 33.084 31.823 0.204 0.000 1.161 285 V HN 0.893 nan 8.190 nan 0.000 0.460 286 S N 1.267 117.233 115.700 0.445 0.000 2.365 286 S HA -0.141 4.329 4.470 0.000 0.000 0.225 286 S C 1.961 176.742 174.600 0.301 0.000 1.039 286 S CA 1.576 59.934 58.200 0.263 0.000 1.033 286 S CB -1.620 61.705 63.200 0.209 0.000 0.887 286 S HN 1.602 nan 8.310 nan 0.000 0.447 287 G N 1.545 110.540 108.800 0.325 0.000 2.440 287 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 287 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 287 G C 1.377 176.512 174.900 0.392 0.000 1.154 287 G CA 0.927 46.230 45.100 0.339 0.000 0.767 287 G HN 0.679 nan 8.290 nan 0.000 0.552 288 E N -0.740 119.709 120.200 0.415 0.000 2.051 288 E HA -0.155 4.195 4.350 0.000 0.000 0.192 288 E C 2.080 179.007 176.600 0.545 0.000 0.991 288 E CA 1.032 57.695 56.400 0.439 0.000 0.799 288 E CB -0.296 29.634 29.700 0.384 0.000 0.748 288 E HN 0.579 nan 8.360 nan 0.000 0.449 289 Y N 1.335 121.830 120.300 0.325 0.000 2.128 289 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 289 Y C 2.240 178.248 175.900 0.181 0.000 1.154 289 Y CA 1.740 59.932 58.100 0.153 0.000 1.149 289 Y CB -0.389 38.042 38.460 -0.048 0.000 0.976 289 Y HN 0.000 nan 8.280 nan 0.000 0.505 290 A N 1.288 124.232 122.820 0.207 0.000 1.898 290 A HA -0.202 4.118 4.320 0.000 0.000 0.216 290 A C 2.370 179.988 177.584 0.056 0.000 1.181 290 A CA 2.078 54.164 52.037 0.081 0.000 0.620 290 A CB -1.068 18.023 19.000 0.151 0.000 0.819 290 A HN 0.734 nan 8.150 nan 0.000 0.442 291 M N -1.760 117.927 119.600 0.145 0.000 2.159 291 M HA -0.175 4.305 4.480 0.000 0.000 0.263 291 M C 1.942 178.271 176.300 0.047 0.000 1.063 291 M CA 2.338 57.697 55.300 0.098 0.000 1.110 291 M CB -0.957 31.714 32.600 0.118 0.000 1.374 291 M HN 0.398 nan 8.290 nan 0.000 0.411 292 H N 0.148 119.278 119.070 0.100 0.000 2.326 292 H HA -0.016 4.540 4.556 0.000 0.000 0.301 292 H C 2.072 177.424 175.328 0.040 0.000 1.081 292 H CA 2.355 58.468 56.048 0.108 0.000 1.334 292 H CB -0.177 29.720 29.762 0.225 0.000 1.385 292 H HN 0.356 nan 8.280 nan 0.000 0.504 293 M N 0.134 119.781 119.600 0.078 0.000 2.175 293 M HA 0.011 4.491 4.480 0.000 0.000 0.264 293 M C 2.318 178.575 176.300 -0.071 0.000 1.063 293 M CA 1.564 56.832 55.300 -0.053 0.000 1.119 293 M CB -0.501 31.845 32.600 -0.423 0.000 1.377 293 M HN 0.290 nan 8.290 nan 0.000 0.415 294 G N -0.833 107.917 108.800 -0.084 0.000 2.418 294 G HA2 -0.108 3.852 3.960 0.000 0.000 0.217 294 G HA3 -0.108 3.852 3.960 0.000 0.000 0.217 294 G C 1.550 176.303 174.900 -0.245 0.000 1.158 294 G CA 0.911 45.928 45.100 -0.140 0.000 0.771 294 G HN 0.637 nan 8.290 nan 0.000 0.545 295 A N 0.562 123.300 122.820 -0.137 0.000 1.933 295 A HA 0.086 4.406 4.320 0.000 0.000 0.218 295 A C 2.390 179.904 177.584 -0.116 0.000 1.175 295 A CA 1.184 53.161 52.037 -0.100 0.000 0.628 295 A CB -0.304 18.770 19.000 0.123 0.000 0.814 295 A HN 0.381 nan 8.150 nan 0.000 0.444 296 I N -0.671 119.865 120.570 -0.056 0.000 2.202 296 I HA -0.286 3.884 4.170 0.000 0.000 0.242 296 I C 2.773 178.839 176.117 -0.085 0.000 1.091 296 I CA 1.396 62.677 61.300 -0.032 0.000 1.368 296 I CB -0.375 37.630 38.000 0.008 0.000 1.058 296 I HN 0.414 nan 8.210 nan 0.000 0.410 297 Q N 0.432 120.162 119.800 -0.117 0.000 2.124 297 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 297 Q C 1.605 177.468 176.000 -0.227 0.000 0.977 297 Q CA 1.230 56.951 55.803 -0.136 0.000 0.850 297 Q CB -0.199 28.470 28.738 -0.116 0.000 0.901 297 Q HN 0.471 nan 8.270 nan 0.000 0.429 298 N N -0.404 118.038 118.700 -0.429 0.000 2.550 298 N HA -0.018 4.722 4.740 0.000 0.000 0.186 298 N C 0.792 176.034 175.510 -0.447 0.000 1.110 298 N CA 1.045 53.695 53.050 -0.667 0.000 0.912 298 N CB 0.291 37.802 38.487 -1.627 0.000 0.968 298 N HN 0.414 nan 8.380 nan 0.000 0.448 299 G N -0.607 108.054 108.800 -0.232 0.000 2.153 299 G HA2 -0.221 3.739 3.960 0.000 0.000 0.252 299 G HA3 -0.221 3.739 3.960 0.000 0.000 0.252 299 G C 0.522 175.511 174.900 0.149 0.000 0.994 299 G CA 0.301 45.384 45.100 -0.028 0.000 0.698 299 G HN 0.306 nan 8.290 nan 0.000 0.521 300 W N -0.481 120.816 121.300 -0.005 0.000 2.737 300 W HA 0.537 5.197 4.660 0.000 0.000 0.262 300 W C 1.254 177.764 176.519 -0.015 0.000 1.282 300 W CA 0.098 57.436 57.345 -0.011 0.000 1.386 300 W CB -0.089 29.362 29.460 -0.016 0.000 1.099 300 W HN 0.214 nan 8.180 nan 0.000 0.621 301 L N -0.330 121.005 121.223 0.187 0.000 2.431 301 L HA 0.613 4.953 4.340 0.000 0.000 0.266 301 L C 0.265 177.171 176.870 0.059 0.000 0.978 301 L CA -1.076 53.827 54.840 0.105 0.000 0.822 301 L CB 1.558 43.670 42.059 0.089 0.000 1.310 301 L HN -0.345 nan 8.230 nan 0.000 0.409 302 A N 1.508 124.353 122.820 0.040 0.000 2.406 302 A HA 0.164 4.484 4.320 0.000 0.000 0.243 302 A C 0.996 178.581 177.584 0.002 0.000 1.082 302 A CA -0.035 52.013 52.037 0.019 0.000 0.786 302 A CB 0.324 19.332 19.000 0.013 0.000 1.029 302 A HN 0.942 nan 8.150 nan 0.000 0.495 303 E N 0.517 120.712 120.200 -0.009 0.000 2.160 303 E HA -0.204 4.147 4.350 0.000 0.000 0.195 303 E C 2.139 178.702 176.600 -0.061 0.000 0.991 303 E CA 1.558 57.938 56.400 -0.033 0.000 0.810 303 E CB -0.100 29.590 29.700 -0.018 0.000 0.742 303 E HN 0.902 nan 8.360 nan 0.000 0.466 304 S N 0.424 116.101 115.700 -0.039 0.000 2.440 304 S HA -0.172 4.298 4.470 0.000 0.000 0.238 304 S C 2.208 176.770 174.600 -0.062 0.000 1.010 304 S CA 1.217 59.390 58.200 -0.046 0.000 0.972 304 S CB -0.815 62.369 63.200 -0.026 0.000 0.774 304 S HN 0.282 nan 8.310 nan 0.000 0.501 305 V N 0.126 120.010 119.914 -0.051 0.000 2.594 305 V HA -0.099 4.021 4.120 0.000 0.000 0.253 305 V C 2.133 178.143 176.094 -0.139 0.000 1.069 305 V CA 1.533 63.813 62.300 -0.034 0.000 1.082 305 V CB -1.142 30.726 31.823 0.074 0.000 0.680 305 V HN 0.537 nan 8.190 nan 0.000 0.469 306 I N -0.263 120.145 120.570 -0.270 0.000 2.142 306 I HA -0.193 3.977 4.170 0.000 0.000 0.240 306 I C 2.521 178.477 176.117 -0.268 0.000 1.078 306 I CA 2.067 63.075 61.300 -0.487 0.000 1.343 306 I CB -0.523 37.074 38.000 -0.672 0.000 1.046 306 I HN 0.374 nan 8.210 nan 0.000 0.405 307 L N 0.925 122.051 121.223 -0.162 0.000 2.042 307 L HA -0.240 4.100 4.340 0.000 0.000 0.210 307 L C 2.459 179.278 176.870 -0.085 0.000 1.076 307 L CA 1.923 56.709 54.840 -0.091 0.000 0.749 307 L CB -0.681 41.342 42.059 -0.061 0.000 0.893 307 L HN 0.270 nan 8.230 nan 0.000 0.432 308 E N -0.996 119.148 120.200 -0.092 0.000 2.077 308 E HA -0.233 4.117 4.350 0.000 0.000 0.193 308 E C 2.224 178.748 176.600 -0.127 0.000 0.989 308 E CA 1.402 57.751 56.400 -0.085 0.000 0.800 308 E CB -0.121 29.542 29.700 -0.062 0.000 0.746 308 E HN 0.711 nan 8.360 nan 0.000 0.452 309 S N 0.302 115.907 115.700 -0.158 0.000 2.383 309 S HA -0.127 4.343 4.470 0.000 0.000 0.227 309 S C 2.054 176.482 174.600 -0.286 0.000 1.026 309 S CA 0.926 58.978 58.200 -0.246 0.000 0.981 309 S CB -0.455 62.566 63.200 -0.298 0.000 0.818 309 S HN 0.311 nan 8.310 nan 0.000 0.472 310 L N 0.919 122.092 121.223 -0.083 0.000 2.131 310 L HA -0.009 4.331 4.340 0.000 0.000 0.206 310 L C 2.939 179.842 176.870 0.056 0.000 1.087 310 L CA 1.318 56.226 54.840 0.114 0.000 0.767 310 L CB -1.228 40.901 42.059 0.118 0.000 0.917 310 L HN 0.339 nan 8.230 nan 0.000 0.441 311 T N 0.368 114.904 114.554 -0.030 0.000 2.720 311 T HA -0.217 4.133 4.350 0.000 0.000 0.268 311 T C 2.070 176.731 174.700 -0.066 0.000 1.037 311 T CA 1.402 63.481 62.100 -0.034 0.000 1.144 311 T CB -0.235 68.606 68.868 -0.045 0.000 0.864 311 T HN 0.450 nan 8.240 nan 0.000 0.444 312 A N 1.162 123.884 122.820 -0.164 0.000 1.917 312 A HA -0.089 4.231 4.320 0.000 0.000 0.219 312 A C 1.940 179.423 177.584 -0.167 0.000 1.182 312 A CA 1.592 53.496 52.037 -0.222 0.000 0.633 312 A CB -1.038 17.739 19.000 -0.371 0.000 0.819 312 A HN 0.469 nan 8.150 nan 0.000 0.448 313 F N 0.356 120.297 119.950 -0.015 0.000 2.134 313 F HA -0.133 4.394 4.527 0.000 0.000 0.299 313 F C 2.352 178.130 175.800 -0.036 0.000 1.097 313 F CA 1.507 59.496 58.000 -0.018 0.000 1.264 313 F CB -0.322 38.668 39.000 -0.016 0.000 1.001 313 F HN 0.072 nan 8.300 nan 0.000 0.479 314 K N 0.224 120.705 120.400 0.134 0.000 2.057 314 K HA -0.136 4.184 4.320 0.000 0.000 0.206 314 K C 2.217 178.830 176.600 0.021 0.000 1.050 314 K CA 1.015 57.331 56.287 0.048 0.000 0.935 314 K CB -0.701 31.812 32.500 0.022 0.000 0.715 314 K HN 0.225 nan 8.250 nan 0.000 0.439 315 R N 0.804 121.309 120.500 0.007 0.000 2.091 315 R HA -0.080 4.260 4.340 0.000 0.000 0.238 315 R C 1.986 178.288 176.300 0.004 0.000 1.136 315 R CA 1.452 57.548 56.100 -0.007 0.000 0.959 315 R CB -0.178 30.106 30.300 -0.026 0.000 0.856 315 R HN 0.158 nan 8.270 nan 0.000 0.437 316 A N -0.616 122.217 122.820 0.021 0.000 2.172 316 A HA 0.093 4.413 4.320 0.000 0.000 0.216 316 A C 1.405 179.015 177.584 0.043 0.000 1.154 316 A CA 1.238 53.298 52.037 0.039 0.000 0.701 316 A CB -0.163 18.880 19.000 0.071 0.000 0.789 316 A HN 0.632 nan 8.150 nan 0.000 0.465 317 G N -2.812 106.006 108.800 0.031 0.000 2.159 317 G HA2 0.217 4.177 3.960 0.000 0.000 0.170 317 G HA3 0.217 4.177 3.960 0.000 0.000 0.170 317 G C 0.263 175.147 174.900 -0.026 0.000 1.007 317 G CA 0.052 45.156 45.100 0.006 0.000 0.672 317 G HN 1.442 nan 8.290 nan 0.000 0.507 318 A N 0.280 123.087 122.820 -0.023 0.000 2.401 318 A HA 0.587 4.907 4.320 0.000 0.000 0.259 318 A C 1.136 178.595 177.584 -0.208 0.000 1.103 318 A CA 0.636 52.596 52.037 -0.128 0.000 0.789 318 A CB 0.384 19.332 19.000 -0.088 0.000 1.035 318 A HN 0.185 nan 8.150 nan 0.000 0.491 319 D N 1.664 121.820 120.400 -0.407 0.000 2.183 319 D HA 0.094 4.735 4.640 0.000 0.000 0.205 319 D C 0.923 176.936 176.300 -0.478 0.000 0.962 319 D CA 1.680 55.413 54.000 -0.445 0.000 0.849 319 D CB 0.277 40.748 40.800 -0.550 0.000 0.978 319 D HN 0.665 nan 8.370 nan 0.000 0.488 320 G N 0.075 108.423 108.800 -0.753 0.000 2.659 320 G HA2 0.603 4.563 3.960 0.000 0.000 0.296 320 G HA3 0.603 4.563 3.960 0.000 0.000 0.296 320 G C -1.324 173.474 174.900 -0.168 0.000 1.369 320 G CA -0.580 44.330 45.100 -0.316 0.000 0.937 320 G HN -0.024 nan 8.290 nan 0.000 0.485 321 I N 0.825 121.325 120.570 -0.116 0.000 2.447 321 I HA 0.272 4.442 4.170 0.000 0.000 0.287 321 I C -0.865 175.096 176.117 -0.260 0.000 1.023 321 I CA -0.669 60.490 61.300 -0.236 0.000 1.083 321 I CB 2.173 40.038 38.000 -0.223 0.000 1.245 321 I HN 0.119 nan 8.210 nan 0.000 0.434 322 L N 5.722 126.706 121.223 -0.397 0.000 2.325 322 L HA 0.501 4.841 4.340 0.000 0.000 0.284 322 L C 0.378 176.908 176.870 -0.566 0.000 1.089 322 L CA 0.455 54.923 54.840 -0.620 0.000 0.836 322 L CB 0.773 42.163 42.059 -1.114 0.000 1.184 322 L HN 0.604 nan 8.230 nan 0.000 0.444 323 T N 1.325 115.606 114.554 -0.456 0.000 2.993 323 T HA 0.366 4.716 4.350 0.000 0.000 0.312 323 T C 0.559 175.044 174.700 -0.358 0.000 1.115 323 T CA -0.373 61.563 62.100 -0.274 0.000 1.027 323 T CB 0.534 69.410 68.868 0.013 0.000 1.116 323 T HN 0.370 nan 8.240 nan 0.000 0.464 324 Y N 2.749 122.960 120.300 -0.148 0.000 2.571 324 Y HA 0.184 4.734 4.550 0.000 0.000 0.294 324 Y C 1.305 177.051 175.900 -0.258 0.000 1.141 324 Y CA 0.402 58.281 58.100 -0.367 0.000 1.308 324 Y CB -0.290 37.681 38.460 -0.814 0.000 1.002 324 Y HN 0.640 nan 8.280 nan 0.000 0.551 325 F N -0.928 119.141 119.950 0.198 0.000 2.804 325 F HA 0.181 4.708 4.527 0.000 0.000 0.303 325 F C 2.084 177.914 175.800 0.051 0.000 1.154 325 F CA 0.019 58.130 58.000 0.184 0.000 1.401 325 F CB -0.786 38.329 39.000 0.191 0.000 1.106 325 F HN 0.026 nan 8.300 nan 0.000 0.568 326 A N 0.429 123.296 122.820 0.077 0.000 1.883 326 A HA -0.262 4.058 4.320 0.000 0.000 0.217 326 A C 2.427 180.016 177.584 0.007 0.000 1.186 326 A CA 1.940 53.967 52.037 -0.017 0.000 0.624 326 A CB -0.590 18.298 19.000 -0.188 0.000 0.822 326 A HN 0.347 nan 8.150 nan 0.000 0.444 327 K N -0.729 119.673 120.400 0.003 0.000 2.009 327 K HA -0.259 4.062 4.320 0.000 0.000 0.210 327 K C 2.377 179.056 176.600 0.132 0.000 1.049 327 K CA 1.899 58.241 56.287 0.092 0.000 0.929 327 K CB -0.254 32.364 32.500 0.197 0.000 0.714 327 K HN 0.609 nan 8.250 nan 0.000 0.440 328 Q N -0.148 119.755 119.800 0.172 0.000 2.096 328 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 328 Q C 1.869 177.934 176.000 0.108 0.000 0.982 328 Q CA 1.848 57.748 55.803 0.161 0.000 0.850 328 Q CB -0.202 28.674 28.738 0.231 0.000 0.901 328 Q HN 0.458 nan 8.270 nan 0.000 0.422 329 A N 0.511 123.396 122.820 0.109 0.000 1.877 329 A HA -0.127 4.193 4.320 0.000 0.000 0.216 329 A C 2.275 179.887 177.584 0.047 0.000 1.186 329 A CA 1.701 53.774 52.037 0.060 0.000 0.620 329 A CB -1.068 17.970 19.000 0.064 0.000 0.822 329 A HN 0.558 nan 8.150 nan 0.000 0.443 330 A N -0.311 122.540 122.820 0.051 0.000 1.933 330 A HA -0.181 4.139 4.320 0.000 0.000 0.218 330 A C 1.921 179.535 177.584 0.049 0.000 1.175 330 A CA 1.698 53.761 52.037 0.043 0.000 0.628 330 A CB -0.538 18.487 19.000 0.043 0.000 0.814 330 A HN 0.644 nan 8.150 nan 0.000 0.444 331 E N -0.443 119.796 120.200 0.064 0.000 2.077 331 E HA -0.235 4.115 4.350 0.000 0.000 0.193 331 E C 2.318 178.944 176.600 0.043 0.000 0.989 331 E CA 1.446 57.881 56.400 0.059 0.000 0.800 331 E CB -0.191 29.552 29.700 0.072 0.000 0.746 331 E HN 0.732 nan 8.360 nan 0.000 0.452 332 Q N 0.279 120.102 119.800 0.040 0.000 2.124 332 Q HA -0.140 4.201 4.340 0.000 0.000 0.202 332 Q C 2.376 178.388 176.000 0.020 0.000 0.977 332 Q CA 0.943 56.761 55.803 0.026 0.000 0.850 332 Q CB -0.085 28.663 28.738 0.016 0.000 0.901 332 Q HN 0.314 nan 8.270 nan 0.000 0.429 333 L N 0.159 121.395 121.223 0.021 0.000 2.083 333 L HA -0.183 4.157 4.340 0.000 0.000 0.209 333 L C 2.596 179.478 176.870 0.020 0.000 1.083 333 L CA 1.076 55.927 54.840 0.018 0.000 0.752 333 L CB -0.430 41.639 42.059 0.017 0.000 0.899 333 L HN 0.162 nan 8.230 nan 0.000 0.433 334 R N -0.194 120.321 120.500 0.025 0.000 2.152 334 R HA -0.115 4.225 4.340 0.000 0.000 0.232 334 R C 2.088 178.401 176.300 0.022 0.000 1.117 334 R CA 0.765 56.880 56.100 0.025 0.000 0.981 334 R CB 0.133 30.451 30.300 0.031 0.000 0.870 334 R HN 0.307 nan 8.270 nan 0.000 0.451 335 R N -0.536 119.977 120.500 0.021 0.000 0.820 335 R HA 0.172 4.512 4.340 0.000 0.000 0.062 335 R C 0.986 177.296 176.300 0.016 0.000 0.487 335 R CA 1.120 57.231 56.100 0.018 0.000 2.109 335 R CB -0.748 29.563 30.300 0.018 0.000 0.493 335 R HN 0.303 nan 8.270 nan 0.000 0.791 336 G N 0.000 108.808 108.800 0.014 0.000 5.446 336 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925