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 3fi0_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTIFSGIQXX XXXTIGNYIG ALRQFVELQH EYNCYFCIVD QHAITVWQDP DATA SEQUENCE HELRQNIRRL AALYLAVGID PTQATLFIQS EVPAHAQAAW XLQCIVYIGE DATA SEQUENCE LERXTQXXXX XXXXXXVSAG LLTYPPLXAA DILLYNTDIV PVGEDQKQHI DATA SEQUENCE ELTRDLAERF NKRYXXLFTI PEARIPXXXX RIXSLVDPTK KXSKSDPNPK DATA SEQUENCE AYITLLDDAK TIEKKIKSXX XXSEGTIRYX XXXXXGISNL LNIYSTLSGQ DATA SEQUENCE SIEELERQYE GKGYGVFKAD LAQVVIETLR PIQERYHHWX ESEELDRVLD DATA SEQUENCE EGAEKANRVA SEXVRKXEQA XGLGR 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.766 176.600 0.277 0.000 0.988 2 K CA 0.000 56.409 56.287 0.204 0.000 0.838 2 K CB 0.000 32.671 32.500 0.285 0.000 1.064 3 T N 2.481 117.178 114.554 0.238 0.000 2.799 3 T HA 0.657 5.006 4.350 -0.001 0.000 0.286 3 T C -0.143 174.689 174.700 0.221 0.000 0.973 3 T CA -0.461 61.790 62.100 0.252 0.000 1.035 3 T CB 0.205 69.229 68.868 0.261 0.000 0.932 3 T HN 0.331 nan 8.240 nan 0.000 0.469 4 I N 3.051 123.739 120.570 0.196 0.000 2.498 4 I HA 0.467 4.636 4.170 -0.001 0.000 0.290 4 I C -1.074 175.089 176.117 0.076 0.000 1.032 4 I CA -0.901 60.449 61.300 0.083 0.000 1.073 4 I CB 1.881 39.854 38.000 -0.045 0.000 1.251 4 I HN 0.532 nan 8.210 nan 0.000 0.426 5 F N 4.958 124.856 119.950 -0.087 0.000 2.449 5 F HA 0.460 4.986 4.527 -0.001 0.000 0.342 5 F C -0.002 175.672 175.800 -0.211 0.000 1.127 5 F CA -0.214 57.709 58.000 -0.129 0.000 0.975 5 F CB 1.656 40.623 39.000 -0.055 0.000 1.146 5 F HN 0.279 nan 8.300 nan 0.000 0.444 6 S N 4.388 119.654 115.700 -0.724 0.000 2.594 6 S HA 0.562 5.031 4.470 -0.001 0.000 0.322 6 S C 0.104 174.362 174.600 -0.570 0.000 1.085 6 S CA -0.525 57.371 58.200 -0.507 0.000 1.116 6 S CB 0.266 63.158 63.200 -0.513 0.000 0.979 6 S HN 0.986 nan 8.310 nan 0.000 0.465 7 G N 3.531 112.203 108.800 -0.213 0.000 2.442 7 G HA2 0.580 4.540 3.960 -0.001 0.000 0.249 7 G HA3 0.580 4.540 3.960 -0.001 0.000 0.249 7 G C -0.633 174.172 174.900 -0.158 0.000 1.263 7 G CA -0.207 44.826 45.100 -0.113 0.000 0.846 7 G HN 0.731 nan 8.290 nan 0.000 0.555 8 I N 1.508 121.962 120.570 -0.194 0.000 2.627 8 I HA 0.100 4.269 4.170 -0.001 0.000 0.288 8 I C -0.195 175.812 176.117 -0.185 0.000 1.202 8 I CA -0.846 60.332 61.300 -0.203 0.000 1.050 8 I CB 2.106 39.913 38.000 -0.321 0.000 1.264 8 I HN 0.389 nan 8.210 nan 0.000 0.429 16 I N -0.707 119.900 120.570 0.062 0.000 2.830 16 I HA 0.322 4.492 4.170 -0.001 0.000 0.263 16 I C 2.153 178.344 176.117 0.123 0.000 1.230 16 I CA 1.165 62.522 61.300 0.095 0.000 1.480 16 I CB -0.745 37.282 38.000 0.044 0.000 1.095 16 I HN 0.764 nan 8.210 nan 0.000 0.455 17 G N 1.492 110.346 108.800 0.089 0.000 2.422 17 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.218 17 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.218 17 G C 1.556 176.497 174.900 0.068 0.000 1.146 17 G CA 0.776 45.921 45.100 0.074 0.000 0.769 17 G HN 0.460 nan 8.290 nan 0.000 0.547 18 N N -0.527 118.217 118.700 0.073 0.000 2.207 18 N HA -0.095 4.644 4.740 -0.001 0.000 0.182 18 N C 1.907 177.466 175.510 0.082 0.000 1.020 18 N CA 0.617 53.709 53.050 0.070 0.000 0.858 18 N CB -0.157 38.367 38.487 0.061 0.000 0.991 18 N HN 0.325 nan 8.380 nan 0.000 0.427 19 Y N 1.468 121.753 120.300 -0.026 0.000 2.241 19 Y HA -0.067 4.482 4.550 -0.001 0.000 0.286 19 Y C 1.992 177.874 175.900 -0.031 0.000 1.166 19 Y CA 1.454 59.527 58.100 -0.046 0.000 1.203 19 Y CB -0.100 38.328 38.460 -0.053 0.000 0.977 19 Y HN 0.075 nan 8.280 nan 0.000 0.529 20 I N -1.119 119.464 120.570 0.022 0.000 3.645 20 I HA 0.048 4.217 4.170 -0.001 0.000 0.300 20 I C 2.285 178.367 176.117 -0.057 0.000 1.260 20 I CA 0.634 61.909 61.300 -0.041 0.000 1.365 20 I CB -0.282 37.745 38.000 0.044 0.000 1.077 20 I HN 0.242 nan 8.210 nan 0.000 0.439 21 G N 0.492 109.278 108.800 -0.024 0.000 2.610 21 G HA2 0.101 4.060 3.960 -0.001 0.000 0.215 21 G HA3 0.101 4.060 3.960 -0.001 0.000 0.215 21 G C 1.508 176.394 174.900 -0.024 0.000 1.243 21 G CA 0.911 46.005 45.100 -0.010 0.000 0.847 21 G HN 0.377 nan 8.290 nan 0.000 0.560 22 A N -0.841 122.010 122.820 0.051 0.000 1.988 22 A HA 0.474 4.794 4.320 -0.001 0.000 0.201 22 A C 2.100 179.877 177.584 0.322 0.000 1.410 22 A CA 0.795 52.969 52.037 0.228 0.000 0.832 22 A CB -0.485 18.751 19.000 0.393 0.000 0.981 22 A HN 0.354 nan 8.150 nan 0.000 0.492 23 L N 0.838 122.148 121.223 0.145 0.000 2.046 23 L HA -0.030 4.309 4.340 -0.001 0.000 0.208 23 L C 2.228 179.030 176.870 -0.113 0.000 1.077 23 L CA 2.499 57.351 54.840 0.020 0.000 0.747 23 L CB -0.629 41.325 42.059 -0.176 0.000 0.896 23 L HN 0.514 nan 8.230 nan 0.000 0.432 24 R N -1.403 118.888 120.500 -0.348 0.000 2.300 24 R HA 0.019 4.358 4.340 -0.001 0.000 0.199 24 R C 1.136 177.221 176.300 -0.359 0.000 0.920 24 R CA 0.151 55.911 56.100 -0.567 0.000 1.046 24 R CB 0.036 29.518 30.300 -1.364 0.000 0.984 24 R HN 0.402 nan 8.270 nan 0.000 0.493 25 Q N -0.349 119.255 119.800 -0.326 0.000 2.403 25 Q HA 0.037 4.376 4.340 -0.001 0.000 0.203 25 Q C 0.196 175.924 176.000 -0.454 0.000 0.932 25 Q CA 0.518 56.084 55.803 -0.394 0.000 0.945 25 Q CB 0.286 28.730 28.738 -0.489 0.000 1.045 25 Q HN 0.323 nan 8.270 nan 0.000 0.511 26 F N -1.716 118.169 119.950 -0.108 0.000 2.727 26 F HA 0.051 4.577 4.527 -0.001 0.000 0.302 26 F C 1.920 177.675 175.800 -0.075 0.000 1.107 26 F CA -0.127 57.860 58.000 -0.022 0.000 1.277 26 F CB 0.135 39.197 39.000 0.104 0.000 1.079 26 F HN -0.207 nan 8.300 nan 0.000 0.594 27 V N 0.180 120.085 119.914 -0.014 0.000 2.546 27 V HA -0.297 3.823 4.120 -0.001 0.000 0.254 27 V C 2.161 178.148 176.094 -0.177 0.000 1.076 27 V CA 2.387 64.626 62.300 -0.103 0.000 1.087 27 V CB -0.410 31.353 31.823 -0.099 0.000 0.674 27 V HN 0.409 nan 8.190 nan 0.000 0.470 28 E N -0.987 119.142 120.200 -0.118 0.000 2.447 28 E HA 0.093 4.443 4.350 -0.001 0.000 0.204 28 E C 1.935 178.520 176.600 -0.026 0.000 0.977 28 E CA -0.057 56.281 56.400 -0.103 0.000 0.950 28 E CB 0.299 29.979 29.700 -0.034 0.000 0.975 28 E HN 0.548 nan 8.360 nan 0.000 0.496 29 L N 1.299 122.549 121.223 0.044 0.000 2.446 29 L HA -0.003 4.336 4.340 -0.001 0.000 0.219 29 L C 2.375 179.419 176.870 0.290 0.000 1.116 29 L CA 0.396 55.370 54.840 0.224 0.000 0.844 29 L CB -0.035 42.127 42.059 0.172 0.000 0.970 29 L HN 0.195 nan 8.230 nan 0.000 0.457 30 Q N -1.256 118.631 119.800 0.145 0.000 2.437 30 Q HA -0.175 4.165 4.340 -0.001 0.000 0.210 30 Q C 1.385 177.467 176.000 0.137 0.000 0.972 30 Q CA 1.032 56.920 55.803 0.141 0.000 0.903 30 Q CB -0.148 28.644 28.738 0.091 0.000 0.967 30 Q HN 0.481 nan 8.270 nan 0.000 0.486 31 H N 0.600 119.756 119.070 0.143 0.000 2.497 31 H HA 0.042 4.597 4.556 -0.001 0.000 0.282 31 H C 1.407 176.770 175.328 0.058 0.000 1.003 31 H CA 1.571 57.670 56.048 0.085 0.000 1.307 31 H CB 0.486 30.285 29.762 0.063 0.000 1.437 31 H HN 0.696 nan 8.280 nan 0.000 0.544 32 E N -0.708 119.602 120.200 0.183 0.000 2.421 32 E HA 0.039 4.388 4.350 -0.001 0.000 0.209 32 E C -0.423 176.051 176.600 -0.208 0.000 0.871 32 E CA 0.022 56.408 56.400 -0.022 0.000 1.064 32 E CB 0.259 29.912 29.700 -0.079 0.000 1.075 32 E HN 0.128 nan 8.360 nan 0.000 0.513 33 Y N 0.773 121.131 120.300 0.097 0.000 2.568 33 Y HA 0.348 4.898 4.550 -0.001 0.000 0.327 33 Y C 0.088 176.035 175.900 0.079 0.000 1.163 33 Y CA -1.368 56.786 58.100 0.090 0.000 1.219 33 Y CB 0.788 39.309 38.460 0.103 0.000 1.308 33 Y HN -0.061 nan 8.280 nan 0.000 0.503 34 N N 0.956 119.799 118.700 0.237 0.000 2.420 34 N HA 0.331 5.070 4.740 -0.001 0.000 0.249 34 N C -1.667 173.897 175.510 0.090 0.000 1.033 34 N CA -0.223 52.905 53.050 0.130 0.000 0.944 34 N CB 0.348 38.915 38.487 0.133 0.000 1.113 34 N HN 0.510 nan 8.380 nan 0.000 0.502 35 C N 3.717 122.989 119.300 -0.047 0.000 2.355 35 C HA 0.459 4.918 4.460 -0.001 0.000 0.332 35 C C -0.726 173.955 174.990 -0.515 0.000 1.255 35 C CA -0.638 58.247 59.018 -0.222 0.000 1.792 35 C CB -0.387 27.250 27.740 -0.171 0.000 2.300 35 C HN 0.638 nan 8.230 nan 0.000 0.515 36 Y N 0.827 120.797 120.300 -0.549 0.000 2.364 36 Y HA 0.571 5.121 4.550 -0.001 0.000 0.340 36 Y C -0.275 174.984 175.900 -1.069 0.000 0.975 36 Y CA -0.562 57.210 58.100 -0.547 0.000 1.089 36 Y CB 1.037 39.255 38.460 -0.404 0.000 1.192 36 Y HN 0.586 nan 8.280 nan 0.000 0.454 37 F N 2.673 122.459 119.950 -0.274 0.000 2.552 37 F HA 0.334 4.861 4.527 -0.001 0.000 0.369 37 F C -0.329 175.069 175.800 -0.670 0.000 1.112 37 F CA -0.803 56.920 58.000 -0.461 0.000 1.129 37 F CB 0.887 39.712 39.000 -0.291 0.000 1.360 37 F HN 0.402 nan 8.300 nan 0.000 0.473 38 C N 5.907 124.683 119.300 -0.874 0.000 2.325 38 C HA 0.569 5.028 4.460 -0.001 0.000 0.347 38 C C 0.506 175.078 174.990 -0.696 0.000 1.263 38 C CA -0.738 57.586 59.018 -1.157 0.000 1.806 38 C CB -0.911 26.268 27.740 -0.935 0.000 2.405 38 C HN 0.681 nan 8.230 nan 0.000 0.537 39 I N 7.847 128.034 120.570 -0.639 0.000 2.278 39 I HA 0.091 4.260 4.170 -0.001 0.000 0.296 39 I C 0.741 176.678 176.117 -0.301 0.000 1.121 39 I CA -0.082 60.972 61.300 -0.411 0.000 1.267 39 I CB 0.604 38.395 38.000 -0.349 0.000 1.447 39 I HN 0.652 nan 8.210 nan 0.000 0.509 40 V N 3.361 123.150 119.914 -0.208 0.000 2.180 40 V HA 0.040 4.160 4.120 -0.001 0.000 0.238 40 V C 1.084 177.144 176.094 -0.057 0.000 1.337 40 V CA -0.258 61.996 62.300 -0.076 0.000 1.338 40 V CB -0.420 31.470 31.823 0.112 0.000 1.431 40 V HN 0.769 nan 8.190 nan 0.000 0.498 41 D N 2.378 122.720 120.400 -0.098 0.000 2.317 41 D HA -0.153 4.487 4.640 -0.001 0.000 0.211 41 D C 1.603 177.861 176.300 -0.070 0.000 0.966 41 D CA 0.877 54.828 54.000 -0.081 0.000 0.876 41 D CB 0.082 40.828 40.800 -0.089 0.000 0.927 41 D HN 0.653 nan 8.370 nan 0.000 0.519 42 Q N -0.777 118.969 119.800 -0.090 0.000 2.389 42 Q HA -0.019 4.320 4.340 -0.001 0.000 0.204 42 Q C 1.377 177.301 176.000 -0.127 0.000 0.944 42 Q CA 0.603 56.337 55.803 -0.116 0.000 0.908 42 Q CB -0.037 28.610 28.738 -0.151 0.000 1.002 42 Q HN 0.554 nan 8.270 nan 0.000 0.493 43 H N -0.524 118.508 119.070 -0.063 0.000 2.448 43 H HA 0.104 4.659 4.556 -0.001 0.000 0.292 43 H C 1.953 177.214 175.328 -0.112 0.000 1.035 43 H CA 0.743 56.744 56.048 -0.078 0.000 1.349 43 H CB 0.353 30.062 29.762 -0.088 0.000 1.425 43 H HN 0.249 nan 8.280 nan 0.000 0.539 44 A N 1.125 123.957 122.820 0.020 0.000 2.019 44 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 44 A C 1.937 179.498 177.584 -0.038 0.000 1.164 44 A CA 1.187 53.207 52.037 -0.029 0.000 0.644 44 A CB -0.802 18.172 19.000 -0.044 0.000 0.805 44 A HN 0.577 nan 8.150 nan 0.000 0.449 45 I N -2.079 118.465 120.570 -0.045 0.000 3.749 45 I HA 0.078 4.247 4.170 -0.001 0.000 0.314 45 I C 1.448 177.543 176.117 -0.038 0.000 1.278 45 I CA 0.972 62.236 61.300 -0.060 0.000 1.158 45 I CB -0.530 37.422 38.000 -0.080 0.000 1.018 45 I HN 0.163 nan 8.210 nan 0.000 0.435 46 T N -1.066 113.474 114.554 -0.023 0.000 3.113 46 T HA 0.210 4.559 4.350 -0.001 0.000 0.256 46 T C 0.718 175.424 174.700 0.010 0.000 1.131 46 T CA 0.389 62.486 62.100 -0.004 0.000 1.074 46 T CB -0.524 68.324 68.868 -0.033 0.000 0.944 46 T HN 0.337 nan 8.240 nan 0.000 0.516 47 V N -4.147 115.774 119.914 0.012 0.000 3.074 47 V HA 0.571 4.691 4.120 -0.001 0.000 0.314 47 V C -0.352 175.804 176.094 0.104 0.000 1.117 47 V CA -2.185 60.157 62.300 0.069 0.000 1.014 47 V CB 1.481 33.335 31.823 0.052 0.000 1.057 47 V HN 0.384 nan 8.190 nan 0.000 0.438 48 W N 2.324 123.616 121.300 -0.013 0.000 2.347 48 W HA 0.288 4.948 4.660 -0.001 0.000 0.333 48 W C -0.684 175.828 176.519 -0.012 0.000 1.383 48 W CA 0.683 58.023 57.345 -0.009 0.000 1.283 48 W CB 0.875 30.332 29.460 -0.005 0.000 1.253 48 W HN 0.720 nan 8.180 nan 0.000 0.563 49 Q N 3.615 123.299 119.800 -0.194 0.000 2.423 49 Q HA 0.125 4.464 4.340 -0.001 0.000 0.278 49 Q C -1.278 174.648 176.000 -0.124 0.000 1.097 49 Q CA -0.725 55.037 55.803 -0.069 0.000 0.809 49 Q CB 2.220 30.901 28.738 -0.096 0.000 1.391 49 Q HN 0.468 nan 8.270 nan 0.000 0.428 50 D N 1.779 122.195 120.400 0.027 0.000 2.317 50 D HA 0.285 4.925 4.640 -0.001 0.000 0.234 50 D C -1.776 174.533 176.300 0.015 0.000 1.112 50 D CA -1.917 52.115 54.000 0.054 0.000 0.840 50 D CB 1.493 42.372 40.800 0.131 0.000 1.078 50 D HN 0.018 nan 8.370 nan 0.000 0.486 51 P HA -0.259 nan 4.420 nan 0.000 0.216 51 P C 1.205 178.529 177.300 0.040 0.000 1.167 51 P CA 1.350 64.446 63.100 -0.006 0.000 0.914 51 P CB -0.075 31.622 31.700 -0.004 0.000 0.793 52 H N -0.128 118.935 119.070 -0.011 0.000 2.289 52 H HA -0.172 4.383 4.556 -0.001 0.000 0.296 52 H C 1.950 177.278 175.328 0.001 0.000 1.091 52 H CA 1.925 57.972 56.048 -0.002 0.000 1.274 52 H CB -0.154 29.613 29.762 0.009 0.000 1.364 52 H HN 0.161 nan 8.280 nan 0.000 0.490 53 E N -0.125 120.053 120.200 -0.037 0.000 2.110 53 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 53 E C 2.339 178.884 176.600 -0.091 0.000 0.988 53 E CA 0.810 57.159 56.400 -0.085 0.000 0.804 53 E CB 0.026 29.733 29.700 0.013 0.000 0.745 53 E HN 0.260 nan 8.360 nan 0.000 0.458 54 L N 0.920 122.107 121.223 -0.061 0.000 2.027 54 L HA -0.129 4.210 4.340 -0.001 0.000 0.206 54 L C 2.150 178.970 176.870 -0.083 0.000 1.074 54 L CA 1.763 56.564 54.840 -0.064 0.000 0.745 54 L CB -0.254 41.771 42.059 -0.057 0.000 0.898 54 L HN -0.132 nan 8.230 nan 0.000 0.433 55 R N -1.296 119.151 120.500 -0.089 0.000 2.241 55 R HA -0.142 4.197 4.340 -0.001 0.000 0.224 55 R C 2.092 178.323 176.300 -0.115 0.000 1.101 55 R CA 0.906 56.953 56.100 -0.087 0.000 0.995 55 R CB -0.045 30.220 30.300 -0.059 0.000 0.870 55 R HN 0.409 nan 8.270 nan 0.000 0.463 56 Q N -0.769 118.933 119.800 -0.163 0.000 2.373 56 Q HA 0.110 4.450 4.340 -0.001 0.000 0.210 56 Q C 0.985 176.930 176.000 -0.092 0.000 0.913 56 Q CA 0.961 56.670 55.803 -0.156 0.000 0.911 56 Q CB 0.301 28.890 28.738 -0.249 0.000 1.040 56 Q HN 0.203 nan 8.270 nan 0.000 0.521 57 N N -0.331 118.318 118.700 -0.086 0.000 2.354 57 N HA 0.016 4.756 4.740 -0.001 0.000 0.179 57 N C 1.368 176.835 175.510 -0.072 0.000 1.021 57 N CA 0.649 53.661 53.050 -0.063 0.000 0.887 57 N CB 0.119 38.569 38.487 -0.061 0.000 0.974 57 N HN 0.282 nan 8.380 nan 0.000 0.437 58 I N 0.378 120.897 120.570 -0.085 0.000 2.353 58 I HA -0.153 4.017 4.170 -0.001 0.000 0.248 58 I C 2.505 178.563 176.117 -0.099 0.000 1.119 58 I CA 0.768 62.008 61.300 -0.101 0.000 1.417 58 I CB -0.001 37.941 38.000 -0.096 0.000 1.078 58 I HN 0.044 nan 8.210 nan 0.000 0.421 59 R N 0.522 120.975 120.500 -0.078 0.000 2.064 59 R HA -0.077 4.263 4.340 -0.001 0.000 0.228 59 R C 2.509 178.776 176.300 -0.055 0.000 1.144 59 R CA 1.300 57.356 56.100 -0.074 0.000 0.932 59 R CB -0.245 30.017 30.300 -0.063 0.000 0.833 59 R HN 0.188 nan 8.270 nan 0.000 0.429 60 R N 0.431 120.928 120.500 -0.005 0.000 2.140 60 R HA -0.234 4.106 4.340 -0.001 0.000 0.250 60 R C 2.337 178.712 176.300 0.124 0.000 1.150 60 R CA 1.816 57.986 56.100 0.116 0.000 0.966 60 R CB -0.546 29.814 30.300 0.100 0.000 0.869 60 R HN 0.147 nan 8.270 nan 0.000 0.445 61 L N 0.266 121.495 121.223 0.010 0.000 1.994 61 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 61 L C 2.293 179.131 176.870 -0.053 0.000 1.071 61 L CA 2.179 57.004 54.840 -0.024 0.000 0.745 61 L CB -0.748 41.239 42.059 -0.120 0.000 0.892 61 L HN 0.159 nan 8.230 nan 0.000 0.431 62 A N -0.378 122.360 122.820 -0.137 0.000 1.883 62 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 62 A C 2.459 179.917 177.584 -0.209 0.000 1.186 62 A CA 2.212 54.133 52.037 -0.194 0.000 0.624 62 A CB -1.388 17.490 19.000 -0.204 0.000 0.822 62 A HN 0.609 nan 8.150 nan 0.000 0.444 63 A N -0.658 122.045 122.820 -0.195 0.000 1.940 63 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 63 A C 2.171 179.708 177.584 -0.078 0.000 1.176 63 A CA 1.649 53.522 52.037 -0.273 0.000 0.631 63 A CB -0.562 18.263 19.000 -0.293 0.000 0.814 63 A HN 0.494 nan 8.150 nan 0.000 0.446 64 L N -2.583 118.724 121.223 0.140 0.000 2.156 64 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 64 L C 2.465 179.351 176.870 0.027 0.000 1.095 64 L CA 0.912 55.849 54.840 0.162 0.000 0.770 64 L CB -0.391 41.742 42.059 0.123 0.000 0.914 64 L HN 0.425 nan 8.230 nan 0.000 0.439 65 Y N -0.079 120.106 120.300 -0.191 0.000 2.200 65 Y HA -0.197 4.353 4.550 -0.001 0.000 0.290 65 Y C 2.314 178.028 175.900 -0.311 0.000 1.137 65 Y CA 1.212 59.147 58.100 -0.274 0.000 1.163 65 Y CB -0.261 37.988 38.460 -0.352 0.000 0.988 65 Y HN 0.035 nan 8.280 nan 0.000 0.518 66 L N -1.315 119.725 121.223 -0.304 0.000 2.027 66 L HA -0.181 4.159 4.340 -0.001 0.000 0.206 66 L C 2.580 179.356 176.870 -0.155 0.000 1.074 66 L CA 1.143 55.710 54.840 -0.456 0.000 0.745 66 L CB -0.953 40.335 42.059 -1.285 0.000 0.898 66 L HN 0.144 nan 8.230 nan 0.000 0.433 67 A N -0.699 122.063 122.820 -0.097 0.000 2.131 67 A HA -0.118 4.201 4.320 -0.001 0.000 0.220 67 A C 2.226 179.880 177.584 0.116 0.000 1.158 67 A CA 1.353 53.512 52.037 0.202 0.000 0.665 67 A CB -0.556 18.613 19.000 0.281 0.000 0.795 67 A HN 0.259 nan 8.150 nan 0.000 0.460 68 V N -1.876 118.044 119.914 0.011 0.000 2.878 68 V HA 0.275 4.394 4.120 -0.001 0.000 0.250 68 V C 1.817 177.927 176.094 0.026 0.000 1.075 68 V CA 1.569 63.885 62.300 0.026 0.000 1.096 68 V CB 0.246 32.041 31.823 -0.047 0.000 0.724 68 V HN 0.923 nan 8.190 nan 0.000 0.467 69 G N -0.491 108.301 108.800 -0.015 0.000 2.559 69 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.202 69 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.202 69 G C -0.158 174.705 174.900 -0.061 0.000 0.992 69 G CA -0.442 44.657 45.100 -0.001 0.000 0.764 69 G HN 0.220 nan 8.290 nan 0.000 0.525 70 I N 2.415 122.891 120.570 -0.157 0.000 2.668 70 I HA 0.234 4.404 4.170 -0.001 0.000 0.285 70 I C -0.047 176.018 176.117 -0.085 0.000 1.168 70 I CA -0.735 60.442 61.300 -0.205 0.000 1.424 70 I CB 0.905 38.680 38.000 -0.375 0.000 1.377 70 I HN 0.036 nan 8.210 nan 0.000 0.560 71 D N 9.653 130.039 120.400 -0.023 0.000 2.428 71 D HA 0.236 4.875 4.640 -0.001 0.000 0.221 71 D C -1.656 174.670 176.300 0.044 0.000 1.123 71 D CA -2.006 52.022 54.000 0.046 0.000 0.869 71 D CB 1.496 42.354 40.800 0.097 0.000 1.032 71 D HN 0.221 nan 8.370 nan 0.000 0.506 72 P HA -0.181 nan 4.420 nan 0.000 0.217 72 P C 1.381 178.708 177.300 0.045 0.000 1.148 72 P CA 1.466 64.584 63.100 0.029 0.000 0.828 72 P CB 0.067 31.792 31.700 0.041 0.000 0.783 73 T N -3.373 111.220 114.554 0.065 0.000 2.896 73 T HA -0.126 4.224 4.350 -0.001 0.000 0.263 73 T C 2.037 176.771 174.700 0.056 0.000 1.050 73 T CA 1.107 63.243 62.100 0.060 0.000 1.140 73 T CB -0.670 68.240 68.868 0.071 0.000 0.877 73 T HN -0.011 nan 8.240 nan 0.000 0.457 74 Q N 0.991 120.837 119.800 0.076 0.000 2.376 74 Q HA 0.546 4.885 4.340 -0.001 0.000 0.206 74 Q C 0.555 176.591 176.000 0.060 0.000 0.921 74 Q CA 0.613 56.471 55.803 0.092 0.000 0.911 74 Q CB 0.321 29.156 28.738 0.162 0.000 1.032 74 Q HN 0.771 nan 8.270 nan 0.000 0.510 75 A N -1.057 121.792 122.820 0.048 0.000 2.479 75 A HA 0.720 5.039 4.320 -0.001 0.000 0.296 75 A C -0.971 176.603 177.584 -0.017 0.000 1.121 75 A CA -0.690 51.364 52.037 0.029 0.000 0.743 75 A CB 1.589 20.713 19.000 0.208 0.000 1.323 75 A HN 0.086 nan 8.150 nan 0.000 0.415 76 T N 1.602 116.080 114.554 -0.127 0.000 2.743 76 T HA 0.497 4.847 4.350 -0.001 0.000 0.292 76 T C -0.778 174.030 174.700 0.180 0.000 0.972 76 T CA -0.072 61.988 62.100 -0.067 0.000 0.967 76 T CB 0.514 69.199 68.868 -0.305 0.000 0.926 76 T HN 0.610 nan 8.240 nan 0.000 0.459 77 L N 6.127 127.471 121.223 0.203 0.000 2.325 77 L HA 0.829 5.168 4.340 -0.001 0.000 0.281 77 L C -1.289 175.715 176.870 0.224 0.000 1.004 77 L CA -0.845 54.092 54.840 0.162 0.000 0.823 77 L CB 0.284 42.347 42.059 0.006 0.000 1.236 77 L HN 0.638 nan 8.230 nan 0.000 0.415 78 F N 3.268 123.178 119.950 -0.067 0.000 2.711 78 F HA 0.692 5.218 4.527 -0.001 0.000 0.313 78 F C -1.329 174.429 175.800 -0.071 0.000 1.141 78 F CA -1.520 56.453 58.000 -0.045 0.000 0.941 78 F CB 0.768 39.781 39.000 0.023 0.000 1.349 78 F HN 0.188 nan 8.300 nan 0.000 0.464 79 I N 2.510 123.078 120.570 -0.003 0.000 2.315 79 I HA 0.204 4.373 4.170 -0.001 0.000 0.291 79 I C 1.450 177.558 176.117 -0.014 0.000 1.006 79 I CA -0.333 60.899 61.300 -0.113 0.000 1.265 79 I CB 1.701 39.674 38.000 -0.046 0.000 1.387 79 I HN 0.905 nan 8.210 nan 0.000 0.475 80 Q N 4.908 124.585 119.800 -0.205 0.000 2.112 80 Q HA -0.261 4.078 4.340 -0.001 0.000 0.206 80 Q C 1.897 177.878 176.000 -0.032 0.000 0.987 80 Q CA 2.494 58.188 55.803 -0.182 0.000 0.858 80 Q CB -0.038 28.488 28.738 -0.354 0.000 0.905 80 Q HN 0.808 nan 8.270 nan 0.000 0.420 81 S N -0.092 115.590 115.700 -0.029 0.000 2.469 81 S HA -0.121 4.349 4.470 -0.001 0.000 0.238 81 S C 1.340 175.977 174.600 0.061 0.000 0.998 81 S CA 1.072 59.276 58.200 0.008 0.000 0.957 81 S CB -0.198 62.989 63.200 -0.021 0.000 0.764 81 S HN 0.545 nan 8.310 nan 0.000 0.514 82 E N 0.535 120.794 120.200 0.099 0.000 2.482 82 E HA 0.091 4.440 4.350 -0.001 0.000 0.196 82 E C -0.451 176.241 176.600 0.154 0.000 1.047 82 E CA 0.221 56.690 56.400 0.115 0.000 0.869 82 E CB 0.263 30.036 29.700 0.123 0.000 0.836 82 E HN 0.397 nan 8.360 nan 0.000 0.520 83 V N 2.557 122.606 119.914 0.225 0.000 2.284 83 V HA 0.120 4.240 4.120 -0.001 0.000 0.274 83 V C -2.006 174.241 176.094 0.255 0.000 1.023 83 V CA -1.251 61.211 62.300 0.270 0.000 0.808 83 V CB 1.447 33.543 31.823 0.454 0.000 1.035 83 V HN -0.081 nan 8.190 nan 0.000 0.445 84 P HA -0.042 nan 4.420 nan 0.000 0.230 84 P C 1.442 178.784 177.300 0.070 0.000 1.158 84 P CA 0.901 64.055 63.100 0.089 0.000 0.769 84 P CB 0.375 32.102 31.700 0.046 0.000 0.807 85 A N -1.270 121.579 122.820 0.047 0.000 2.066 85 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 85 A C 1.724 179.245 177.584 -0.104 0.000 1.157 85 A CA 1.280 53.279 52.037 -0.063 0.000 0.670 85 A CB -1.348 17.557 19.000 -0.159 0.000 0.804 85 A HN 0.225 nan 8.150 nan 0.000 0.453 86 H N -0.502 118.569 119.070 0.001 0.000 2.363 86 H HA 0.111 4.666 4.556 -0.001 0.000 0.301 86 H C 2.455 177.777 175.328 -0.010 0.000 1.074 86 H CA 1.632 57.678 56.048 -0.005 0.000 1.354 86 H CB -0.039 29.754 29.762 0.053 0.000 1.397 86 H HN 0.505 nan 8.280 nan 0.000 0.516 87 A N 0.655 123.552 122.820 0.129 0.000 1.898 87 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 87 A C 2.121 179.760 177.584 0.092 0.000 1.181 87 A CA 1.470 53.556 52.037 0.081 0.000 0.620 87 A CB -0.345 18.685 19.000 0.050 0.000 0.819 87 A HN 0.450 nan 8.150 nan 0.000 0.442 88 Q N -0.466 119.373 119.800 0.066 0.000 2.016 88 Q HA -0.076 4.264 4.340 -0.001 0.000 0.200 88 Q C 2.456 178.514 176.000 0.096 0.000 0.978 88 Q CA 1.449 57.301 55.803 0.082 0.000 0.833 88 Q CB -0.415 28.342 28.738 0.032 0.000 0.895 88 Q HN 0.643 nan 8.270 nan 0.000 0.427 89 A N 1.233 124.058 122.820 0.008 0.000 1.933 89 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 89 A C 2.314 179.886 177.584 -0.020 0.000 1.175 89 A CA 1.623 53.635 52.037 -0.042 0.000 0.628 89 A CB -0.839 18.072 19.000 -0.149 0.000 0.814 89 A HN 0.404 nan 8.150 nan 0.000 0.444 90 A N -1.169 121.662 122.820 0.019 0.000 1.972 90 A HA -0.041 4.279 4.320 -0.001 0.000 0.219 90 A C 1.355 178.990 177.584 0.085 0.000 1.169 90 A CA 0.695 52.750 52.037 0.031 0.000 0.635 90 A CB -0.583 18.447 19.000 0.051 0.000 0.810 90 A HN 0.806 nan 8.150 nan 0.000 0.446 94 Q N -0.019 119.627 119.800 -0.258 0.000 2.432 94 Q HA -0.037 4.303 4.340 -0.001 0.000 0.205 94 Q C 1.774 177.543 176.000 -0.384 0.000 0.945 94 Q CA 1.053 56.695 55.803 -0.269 0.000 0.924 94 Q CB 0.288 28.907 28.738 -0.198 0.000 1.016 94 Q HN 0.637 nan 8.270 nan 0.000 0.503 95 C N 0.013 119.017 119.300 -0.494 0.000 2.512 95 C HA 0.063 4.522 4.460 -0.001 0.000 0.276 95 C C 2.286 177.154 174.990 -0.202 0.000 1.368 95 C CA 0.064 58.838 59.018 -0.406 0.000 1.755 95 C CB -0.548 26.909 27.740 -0.473 0.000 2.008 95 C HN 0.723 nan 8.230 nan 0.000 0.511 96 I N -1.136 119.330 120.570 -0.173 0.000 3.228 96 I HA 0.176 4.346 4.170 -0.001 0.000 0.279 96 I C 0.899 176.834 176.117 -0.304 0.000 1.221 96 I CA 0.653 61.864 61.300 -0.149 0.000 1.458 96 I CB -0.185 37.792 38.000 -0.038 0.000 1.105 96 I HN 0.027 nan 8.210 nan 0.000 0.445 97 V N 1.772 121.522 119.914 -0.273 0.000 3.003 97 V HA 0.138 4.257 4.120 -0.001 0.000 0.305 97 V C -0.485 175.452 176.094 -0.262 0.000 1.078 97 V CA -0.142 61.960 62.300 -0.330 0.000 1.083 97 V CB 0.850 32.561 31.823 -0.187 0.000 1.039 97 V HN 0.251 nan 8.190 nan 0.000 0.481 98 Y N 4.320 124.598 120.300 -0.036 0.000 2.453 98 Y HA 0.475 5.025 4.550 -0.001 0.000 0.326 98 Y C 1.198 177.083 175.900 -0.026 0.000 1.186 98 Y CA -1.285 56.797 58.100 -0.030 0.000 1.200 98 Y CB 0.818 39.263 38.460 -0.024 0.000 1.247 98 Y HN 0.400 nan 8.280 nan 0.000 0.482 99 I N 0.208 120.876 120.570 0.163 0.000 2.286 99 I HA -0.119 4.051 4.170 -0.001 0.000 0.245 99 I C 2.143 178.302 176.117 0.070 0.000 1.104 99 I CA 1.575 62.924 61.300 0.082 0.000 1.397 99 I CB -1.382 36.654 38.000 0.060 0.000 1.072 99 I HN 0.867 nan 8.210 nan 0.000 0.417 100 G N 1.177 110.022 108.800 0.074 0.000 2.442 100 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.219 100 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.219 100 G C 1.560 176.493 174.900 0.056 0.000 1.141 100 G CA 0.631 45.760 45.100 0.048 0.000 0.763 100 G HN 0.481 nan 8.290 nan 0.000 0.554 101 E N -0.057 120.199 120.200 0.093 0.000 2.077 101 E HA -0.042 4.307 4.350 -0.001 0.000 0.193 101 E C 2.579 179.190 176.600 0.018 0.000 0.989 101 E CA 0.605 57.041 56.400 0.061 0.000 0.800 101 E CB -0.168 29.575 29.700 0.072 0.000 0.746 101 E HN 0.417 nan 8.360 nan 0.000 0.452 102 L N 0.724 121.957 121.223 0.016 0.000 2.072 102 L HA -0.133 4.207 4.340 -0.001 0.000 0.205 102 L C 2.304 179.179 176.870 0.008 0.000 1.079 102 L CA 0.995 55.831 54.840 -0.006 0.000 0.752 102 L CB -0.276 41.779 42.059 -0.006 0.000 0.906 102 L HN 0.079 nan 8.230 nan 0.000 0.436 103 E N 0.236 120.449 120.200 0.022 0.000 2.204 103 E HA -0.169 4.181 4.350 -0.001 0.000 0.195 103 E C 0.909 177.519 176.600 0.017 0.000 0.990 103 E CA 0.608 57.023 56.400 0.025 0.000 0.821 103 E CB 0.130 29.846 29.700 0.026 0.000 0.750 103 E HN 0.496 nan 8.360 nan 0.000 0.477 119 S N 3.898 119.642 115.700 0.074 0.000 2.554 119 S HA 0.314 4.783 4.470 -0.001 0.000 0.290 119 S C 1.480 176.128 174.600 0.080 0.000 1.309 119 S CA 0.678 58.922 58.200 0.074 0.000 1.047 119 S CB 1.539 64.785 63.200 0.077 0.000 0.828 119 S HN 1.767 nan 8.310 nan 0.000 0.509 120 A N 3.823 126.688 122.820 0.076 0.000 2.016 120 A HA 0.238 4.558 4.320 -0.001 0.000 0.217 120 A C 2.191 179.841 177.584 0.110 0.000 1.162 120 A CA 1.118 53.207 52.037 0.086 0.000 0.662 120 A CB -1.442 17.604 19.000 0.076 0.000 0.812 120 A HN 1.242 nan 8.150 nan 0.000 0.450 121 G N -0.599 108.265 108.800 0.107 0.000 2.470 121 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.220 121 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.220 121 G C 1.138 176.170 174.900 0.221 0.000 1.121 121 G CA 0.767 45.950 45.100 0.138 0.000 0.766 121 G HN 0.358 nan 8.290 nan 0.000 0.553 122 L N -0.171 121.164 121.223 0.187 0.000 2.552 122 L HA 0.303 4.643 4.340 -0.001 0.000 0.227 122 L C 2.148 179.218 176.870 0.333 0.000 1.146 122 L CA 0.762 55.742 54.840 0.233 0.000 0.858 122 L CB 0.126 42.267 42.059 0.137 0.000 0.969 122 L HN 0.320 nan 8.230 nan 0.000 0.451 123 L N -1.663 119.705 121.223 0.241 0.000 2.577 123 L HA 0.124 4.463 4.340 -0.001 0.000 0.225 123 L C 1.749 178.660 176.870 0.069 0.000 1.053 123 L CA 1.050 55.978 54.840 0.148 0.000 0.866 123 L CB 0.063 42.182 42.059 0.101 0.000 1.132 123 L HN 0.214 nan 8.230 nan 0.000 0.486 124 T N -3.187 111.431 114.554 0.106 0.000 3.176 124 T HA 0.067 4.417 4.350 -0.001 0.000 0.263 124 T C 1.373 176.107 174.700 0.056 0.000 1.021 124 T CA 0.264 62.393 62.100 0.048 0.000 0.905 124 T CB -0.655 68.262 68.868 0.081 0.000 1.057 124 T HN 0.500 nan 8.240 nan 0.000 0.558 125 Y N 0.529 120.878 120.300 0.083 0.000 2.516 125 Y HA 0.379 4.928 4.550 -0.001 0.000 0.291 125 Y C -1.284 174.693 175.900 0.128 0.000 1.131 125 Y CA -0.765 57.406 58.100 0.118 0.000 1.281 125 Y CB -1.525 37.056 38.460 0.202 0.000 1.013 125 Y HN 0.190 nan 8.280 nan 0.000 0.554 126 P HA -0.087 nan 4.420 nan 0.000 0.216 126 P C -1.331 175.882 177.300 -0.144 0.000 1.150 126 P CA 1.923 64.765 63.100 -0.429 0.000 0.837 126 P CB -0.908 30.586 31.700 -0.344 0.000 0.786 127 P HA -0.024 nan 4.420 nan 0.000 0.220 127 P C 0.837 178.118 177.300 -0.032 0.000 1.152 127 P CA 0.492 63.547 63.100 -0.075 0.000 0.812 127 P CB -0.208 31.449 31.700 -0.072 0.000 0.792 131 A N 0.856 123.557 122.820 -0.200 0.000 1.869 131 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 131 A C 1.632 179.056 177.584 -0.265 0.000 1.203 131 A CA 2.577 54.472 52.037 -0.237 0.000 0.638 131 A CB -1.063 17.864 19.000 -0.122 0.000 0.831 131 A HN 0.532 nan 8.150 nan 0.000 0.450 132 D N -0.199 120.155 120.400 -0.076 0.000 2.192 132 D HA -0.222 4.418 4.640 -0.001 0.000 0.189 132 D C 1.837 177.713 176.300 -0.706 0.000 1.007 132 D CA 1.969 55.920 54.000 -0.082 0.000 0.859 132 D CB -0.431 40.380 40.800 0.018 0.000 0.936 132 D HN 0.589 nan 8.370 nan 0.000 0.447 133 I N 0.348 120.571 120.570 -0.579 0.000 2.141 133 I HA -0.215 3.954 4.170 -0.001 0.000 0.236 133 I C 2.603 178.473 176.117 -0.413 0.000 1.071 133 I CA 0.556 61.536 61.300 -0.533 0.000 1.345 133 I CB -0.339 37.498 38.000 -0.272 0.000 1.066 133 I HN -0.030 nan 8.210 nan 0.000 0.406 134 L N 0.503 121.466 121.223 -0.434 0.000 2.089 134 L HA -0.274 4.065 4.340 -0.001 0.000 0.213 134 L C 2.633 179.266 176.870 -0.395 0.000 1.079 134 L CA 1.371 55.910 54.840 -0.502 0.000 0.758 134 L CB -0.815 40.654 42.059 -0.984 0.000 0.891 134 L HN 0.345 nan 8.230 nan 0.000 0.433 135 L N -1.087 119.821 121.223 -0.525 0.000 2.089 135 L HA -0.270 4.069 4.340 -0.001 0.000 0.213 135 L C 1.843 178.217 176.870 -0.827 0.000 1.079 135 L CA 1.662 56.067 54.840 -0.725 0.000 0.758 135 L CB -0.437 40.945 42.059 -1.128 0.000 0.891 135 L HN 0.310 nan 8.230 nan 0.000 0.433 136 Y N -1.252 118.853 120.300 -0.325 0.000 2.524 136 Y HA 0.169 4.719 4.550 -0.001 0.000 0.266 136 Y C 0.608 176.425 175.900 -0.138 0.000 1.180 136 Y CA -0.658 57.261 58.100 -0.303 0.000 1.244 136 Y CB -0.760 37.335 38.460 -0.609 0.000 1.125 136 Y HN 0.184 nan 8.280 nan 0.000 0.524 137 N N 0.956 119.635 118.700 -0.035 0.000 2.688 137 N HA -0.187 4.553 4.740 -0.001 0.000 0.258 137 N C -0.139 175.410 175.510 0.065 0.000 1.016 137 N CA 0.609 53.678 53.050 0.032 0.000 0.747 137 N CB -0.611 37.906 38.487 0.051 0.000 0.895 137 N HN 0.382 nan 8.380 nan 0.000 0.543 138 T N -2.669 111.911 114.554 0.043 0.000 2.909 138 T HA 0.178 4.528 4.350 -0.001 0.000 0.289 138 T C 0.756 175.500 174.700 0.074 0.000 1.005 138 T CA -0.462 61.691 62.100 0.088 0.000 1.084 138 T CB 1.263 70.199 68.868 0.113 0.000 0.975 138 T HN 0.102 nan 8.240 nan 0.000 0.509 139 D N 2.198 122.660 120.400 0.103 0.000 2.323 139 D HA 0.157 4.797 4.640 -0.001 0.000 0.218 139 D C 0.197 176.546 176.300 0.082 0.000 0.973 139 D CA 0.566 54.622 54.000 0.094 0.000 0.890 139 D CB 0.525 41.399 40.800 0.122 0.000 1.011 139 D HN 0.456 nan 8.370 nan 0.000 0.499 140 I N 1.027 121.649 120.570 0.086 0.000 2.509 140 I HA 0.191 4.360 4.170 -0.001 0.000 0.293 140 I C -0.728 175.422 176.117 0.056 0.000 1.020 140 I CA -0.800 60.534 61.300 0.056 0.000 1.088 140 I CB 2.787 40.796 38.000 0.015 0.000 1.267 140 I HN -0.352 nan 8.210 nan 0.000 0.430 141 V N 6.931 126.876 119.914 0.052 0.000 2.409 141 V HA 0.398 4.517 4.120 -0.001 0.000 0.290 141 V C -2.340 173.788 176.094 0.057 0.000 1.017 141 V CA -1.437 60.899 62.300 0.060 0.000 0.841 141 V CB 1.823 33.689 31.823 0.071 0.000 1.003 141 V HN 0.559 nan 8.190 nan 0.000 0.426 142 P HA 0.202 nan 4.420 nan 0.000 0.260 142 P C -0.559 176.797 177.300 0.094 0.000 1.651 142 P CA 0.122 63.297 63.100 0.124 0.000 1.139 142 P CB 0.679 32.555 31.700 0.293 0.000 1.756 143 V N 0.559 120.517 119.914 0.073 0.000 2.735 143 V HA 0.853 4.973 4.120 -0.001 0.000 0.310 143 V C 0.737 176.866 176.094 0.059 0.000 1.061 143 V CA -0.800 61.538 62.300 0.063 0.000 0.913 143 V CB 1.532 33.391 31.823 0.060 0.000 1.005 143 V HN 0.412 nan 8.190 nan 0.000 0.428 144 G N 1.405 110.238 108.800 0.055 0.000 2.379 144 G HA2 0.151 4.111 3.960 -0.001 0.000 0.287 144 G HA3 0.151 4.111 3.960 -0.001 0.000 0.287 144 G C 0.451 175.376 174.900 0.042 0.000 1.422 144 G CA 0.318 45.445 45.100 0.046 0.000 1.081 144 G HN 0.864 nan 8.290 nan 0.000 0.569 145 E N 0.011 120.231 120.200 0.034 0.000 2.400 145 E HA -0.057 4.292 4.350 -0.001 0.000 0.195 145 E C 2.099 178.715 176.600 0.025 0.000 1.012 145 E CA 0.541 56.957 56.400 0.027 0.000 0.875 145 E CB 0.096 29.808 29.700 0.020 0.000 0.859 145 E HN 0.605 nan 8.360 nan 0.000 0.498 146 D N 0.504 120.925 120.400 0.034 0.000 2.218 146 D HA -0.182 4.458 4.640 -0.001 0.000 0.204 146 D C 1.218 177.555 176.300 0.062 0.000 0.976 146 D CA 0.772 54.795 54.000 0.038 0.000 0.853 146 D CB -0.116 40.711 40.800 0.046 0.000 0.939 146 D HN 0.116 nan 8.370 nan 0.000 0.481 147 Q N 0.150 120.002 119.800 0.088 0.000 2.220 147 Q HA 0.102 4.441 4.340 -0.001 0.000 0.205 147 Q C 1.677 177.741 176.000 0.107 0.000 0.865 147 Q CA -0.054 55.845 55.803 0.160 0.000 0.960 147 Q CB 0.942 29.765 28.738 0.142 0.000 1.097 147 Q HN 0.422 nan 8.270 nan 0.000 0.493 148 K N 1.422 121.845 120.400 0.038 0.000 1.984 148 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 148 K C 1.929 178.523 176.600 -0.009 0.000 1.046 148 K CA 1.470 57.768 56.287 0.018 0.000 0.934 148 K CB 0.046 32.549 32.500 0.005 0.000 0.717 148 K HN 0.027 nan 8.250 nan 0.000 0.438 149 Q N -0.606 119.150 119.800 -0.074 0.000 2.217 149 Q HA -0.245 4.094 4.340 -0.001 0.000 0.209 149 Q C 1.880 177.816 176.000 -0.107 0.000 0.988 149 Q CA 1.725 57.456 55.803 -0.120 0.000 0.878 149 Q CB -0.067 28.548 28.738 -0.206 0.000 0.909 149 Q HN 0.531 nan 8.270 nan 0.000 0.424 150 H N -0.374 118.689 119.070 -0.013 0.000 2.423 150 H HA -0.089 4.467 4.556 -0.001 0.000 0.297 150 H C 1.940 177.247 175.328 -0.035 0.000 1.075 150 H CA 1.296 57.327 56.048 -0.028 0.000 1.342 150 H CB 0.188 29.947 29.762 -0.005 0.000 1.395 150 H HN 0.321 nan 8.280 nan 0.000 0.530 151 I N 0.255 120.883 120.570 0.096 0.000 2.480 151 I HA -0.098 4.071 4.170 -0.001 0.000 0.251 151 I C 2.228 178.352 176.117 0.012 0.000 1.124 151 I CA 0.514 61.839 61.300 0.041 0.000 1.444 151 I CB -0.660 37.362 38.000 0.038 0.000 1.098 151 I HN 0.043 nan 8.210 nan 0.000 0.428 152 E N 1.297 121.502 120.200 0.008 0.000 2.097 152 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 152 E C 2.139 178.733 176.600 -0.011 0.000 1.000 152 E CA 1.160 57.558 56.400 -0.003 0.000 0.804 152 E CB -0.423 29.272 29.700 -0.009 0.000 0.740 152 E HN 0.322 nan 8.360 nan 0.000 0.454 153 L N 0.598 121.815 121.223 -0.011 0.000 2.005 153 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 153 L C 2.506 179.348 176.870 -0.046 0.000 1.072 153 L CA 2.521 57.346 54.840 -0.024 0.000 0.744 153 L CB -1.307 40.743 42.059 -0.015 0.000 0.895 153 L HN 0.189 nan 8.230 nan 0.000 0.433 154 T N -1.625 112.901 114.554 -0.047 0.000 2.946 154 T HA -0.188 4.161 4.350 -0.001 0.000 0.271 154 T C 1.942 176.581 174.700 -0.102 0.000 1.104 154 T CA 1.502 63.545 62.100 -0.096 0.000 1.114 154 T CB -0.203 68.601 68.868 -0.108 0.000 0.867 154 T HN 0.457 nan 8.240 nan 0.000 0.513 155 R N 0.012 120.478 120.500 -0.057 0.000 2.128 155 R HA 0.130 4.469 4.340 -0.001 0.000 0.211 155 R C 2.160 178.446 176.300 -0.022 0.000 1.067 155 R CA 1.092 57.169 56.100 -0.037 0.000 1.010 155 R CB -0.035 30.257 30.300 -0.014 0.000 0.922 155 R HN 0.349 nan 8.270 nan 0.000 0.457 156 D N 0.936 121.321 120.400 -0.024 0.000 2.178 156 D HA -0.108 4.532 4.640 -0.001 0.000 0.202 156 D C 1.869 178.154 176.300 -0.026 0.000 0.974 156 D CA 0.880 54.870 54.000 -0.016 0.000 0.841 156 D CB 0.087 40.875 40.800 -0.019 0.000 0.953 156 D HN 0.141 nan 8.370 nan 0.000 0.478 157 L N 0.509 121.700 121.223 -0.054 0.000 2.023 157 L HA -0.088 4.251 4.340 -0.001 0.000 0.205 157 L C 2.468 179.345 176.870 0.012 0.000 1.073 157 L CA 1.059 55.864 54.840 -0.059 0.000 0.745 157 L CB -0.450 41.538 42.059 -0.117 0.000 0.900 157 L HN -0.014 nan 8.230 nan 0.000 0.435 158 A N -0.207 122.583 122.820 -0.049 0.000 1.940 158 A HA -0.295 4.025 4.320 -0.001 0.000 0.219 158 A C 2.098 179.806 177.584 0.207 0.000 1.176 158 A CA 2.113 54.166 52.037 0.027 0.000 0.631 158 A CB -0.524 18.420 19.000 -0.093 0.000 0.814 158 A HN 0.432 nan 8.150 nan 0.000 0.446 159 E N -0.581 119.683 120.200 0.108 0.000 2.051 159 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 159 E C 2.277 178.943 176.600 0.111 0.000 0.991 159 E CA 1.230 57.691 56.400 0.102 0.000 0.799 159 E CB -0.140 29.591 29.700 0.051 0.000 0.748 159 E HN 0.543 nan 8.360 nan 0.000 0.449 160 R N -0.931 119.624 120.500 0.092 0.000 2.096 160 R HA -0.148 4.192 4.340 -0.001 0.000 0.235 160 R C 2.201 178.561 176.300 0.100 0.000 1.127 160 R CA 1.440 57.575 56.100 0.058 0.000 0.968 160 R CB -0.323 29.978 30.300 0.002 0.000 0.861 160 R HN 0.255 nan 8.270 nan 0.000 0.440 161 F N 1.551 121.560 119.950 0.098 0.000 2.084 161 F HA -0.158 4.369 4.527 -0.000 0.000 0.296 161 F C 1.856 177.751 175.800 0.157 0.000 1.111 161 F CA 1.432 59.555 58.000 0.205 0.000 1.224 161 F CB -0.189 39.041 39.000 0.383 0.000 0.991 161 F HN 0.001 nan 8.300 nan 0.000 0.471 162 N N 0.547 119.506 118.700 0.431 0.000 2.513 162 N HA -0.139 4.601 4.740 -0.001 0.000 0.187 162 N C 1.425 176.980 175.510 0.075 0.000 1.056 162 N CA 0.907 54.107 53.050 0.250 0.000 0.907 162 N CB -0.219 38.396 38.487 0.212 0.000 0.954 162 N HN 0.437 nan 8.380 nan 0.000 0.445 163 K N -0.237 120.168 120.400 0.008 0.000 2.276 163 K HA 0.140 4.460 4.320 -0.001 0.000 0.198 163 K C 1.818 178.315 176.600 -0.172 0.000 1.052 163 K CA -0.030 56.222 56.287 -0.058 0.000 0.984 163 K CB 0.473 32.952 32.500 -0.036 0.000 0.836 163 K HN 0.045 nan 8.250 nan 0.000 0.490 164 R N 0.348 120.645 120.500 -0.339 0.000 2.066 164 R HA 0.017 4.357 4.340 -0.001 0.000 0.224 164 R C 0.332 176.173 176.300 -0.764 0.000 1.122 164 R CA 1.067 56.791 56.100 -0.626 0.000 0.974 164 R CB 0.290 30.024 30.300 -0.942 0.000 0.871 164 R HN 0.038 nan 8.270 nan 0.000 0.435 169 F N 1.716 121.658 119.950 -0.012 0.000 2.394 169 F HA 0.575 5.102 4.527 -0.001 0.000 0.340 169 F C 0.891 176.674 175.800 -0.029 0.000 1.105 169 F CA -0.505 57.454 58.000 -0.068 0.000 1.124 169 F CB 1.252 40.191 39.000 -0.101 0.000 1.145 169 F HN 0.025 nan 8.300 nan 0.000 0.505 170 T N 4.434 119.099 114.554 0.185 0.000 2.749 170 T HA 0.395 4.744 4.350 -0.001 0.000 0.295 170 T C -0.062 174.679 174.700 0.068 0.000 0.936 170 T CA -0.762 61.399 62.100 0.102 0.000 1.060 170 T CB -0.198 68.716 68.868 0.077 0.000 0.904 170 T HN 0.213 nan 8.240 nan 0.000 0.500 171 I N 9.028 129.635 120.570 0.062 0.000 2.494 171 I HA 0.284 4.453 4.170 -0.001 0.000 0.289 171 I C -1.446 174.684 176.117 0.023 0.000 1.106 171 I CA -2.826 58.495 61.300 0.035 0.000 1.369 171 I CB 0.004 38.029 38.000 0.042 0.000 1.410 171 I HN 0.611 nan 8.210 nan 0.000 0.523 172 P HA 0.398 nan 4.420 nan 0.000 0.280 172 P C -0.772 176.540 177.300 0.019 0.000 1.272 172 P CA -0.631 62.476 63.100 0.011 0.000 0.819 172 P CB 1.802 33.493 31.700 -0.014 0.000 1.122 173 E N -0.419 119.800 120.200 0.031 0.000 2.317 173 E HA 0.610 4.960 4.350 -0.001 0.000 0.270 173 E C -1.644 174.978 176.600 0.036 0.000 0.885 173 E CA -1.169 55.252 56.400 0.034 0.000 0.760 173 E CB 1.885 31.610 29.700 0.042 0.000 1.227 173 E HN 0.440 nan 8.360 nan 0.000 0.434 174 A N 4.518 127.358 122.820 0.034 0.000 2.277 174 A HA 0.639 4.959 4.320 -0.001 0.000 0.318 174 A C -0.376 177.230 177.584 0.036 0.000 1.339 174 A CA -0.423 51.636 52.037 0.037 0.000 0.875 174 A CB 0.278 19.299 19.000 0.037 0.000 1.158 174 A HN 0.755 nan 8.150 nan 0.000 0.514 175 R N 1.248 121.771 120.500 0.039 0.000 2.921 175 R HA 0.720 5.060 4.340 -0.001 0.000 0.268 175 R C -2.152 174.170 176.300 0.036 0.000 1.008 175 R CA -0.819 55.300 56.100 0.032 0.000 0.876 175 R CB 0.728 31.043 30.300 0.025 0.000 1.395 175 R HN 0.495 nan 8.270 nan 0.000 0.443 176 I N 1.386 121.962 120.570 0.011 0.000 2.588 176 I HA 0.313 4.483 4.170 -0.001 0.000 0.278 176 I C -2.276 173.793 176.117 -0.081 0.000 1.144 176 I CA -1.845 59.448 61.300 -0.011 0.000 1.074 176 I CB 1.436 39.440 38.000 0.006 0.000 1.235 176 I HN 0.598 nan 8.210 nan 0.000 0.472 186 L N 2.978 124.211 121.223 0.017 0.000 2.395 186 L HA 0.055 4.395 4.340 -0.001 0.000 0.218 186 L C 2.293 179.152 176.870 -0.018 0.000 1.130 186 L CA 1.204 56.040 54.840 -0.006 0.000 0.826 186 L CB -0.531 41.513 42.059 -0.025 0.000 0.941 186 L HN 0.761 nan 8.230 nan 0.000 0.451 187 V N -4.931 114.975 119.914 -0.013 0.000 2.949 187 V HA 0.144 4.263 4.120 -0.001 0.000 0.245 187 V C 0.474 176.563 176.094 -0.009 0.000 1.086 187 V CA 0.380 62.670 62.300 -0.016 0.000 1.097 187 V CB 0.031 31.844 31.823 -0.017 0.000 0.762 187 V HN 0.178 nan 8.190 nan 0.000 0.470 188 D N 1.777 122.179 120.400 0.002 0.000 2.420 188 D HA 0.368 5.007 4.640 -0.001 0.000 0.255 188 D C -1.981 174.322 176.300 0.005 0.000 1.185 188 D CA -2.233 51.769 54.000 0.002 0.000 0.904 188 D CB 2.050 42.855 40.800 0.008 0.000 1.102 188 D HN 0.153 nan 8.370 nan 0.000 0.534 189 P HA -0.069 nan 4.420 nan 0.000 0.231 189 P C 1.004 178.303 177.300 -0.001 0.000 1.158 189 P CA 0.634 63.733 63.100 -0.002 0.000 0.763 189 P CB 0.349 32.038 31.700 -0.018 0.000 0.805 190 T N -1.270 113.283 114.554 -0.002 0.000 3.100 190 T HA 0.031 4.381 4.350 -0.001 0.000 0.253 190 T C 0.714 175.419 174.700 0.008 0.000 1.118 190 T CA 0.509 62.608 62.100 -0.001 0.000 1.058 190 T CB -0.074 68.791 68.868 -0.004 0.000 0.953 190 T HN 0.144 nan 8.240 nan 0.000 0.515 191 K N 1.615 122.024 120.400 0.014 0.000 2.397 191 K HA 0.344 4.663 4.320 -0.001 0.000 0.253 191 K C -0.035 176.582 176.600 0.029 0.000 0.932 191 K CA -0.772 55.527 56.287 0.020 0.000 0.795 191 K CB 1.219 33.732 32.500 0.022 0.000 1.159 191 K HN -0.128 nan 8.250 nan 0.000 0.424 195 K N 1.780 121.928 120.400 -0.420 0.000 2.515 195 K HA 0.103 4.422 4.320 -0.001 0.000 0.196 195 K C 0.706 176.970 176.600 -0.559 0.000 1.038 195 K CA 1.502 57.297 56.287 -0.819 0.000 0.967 195 K CB -0.126 32.103 32.500 -0.450 0.000 0.780 195 K HN 0.277 nan 8.250 nan 0.000 0.483 196 S N 1.200 116.735 115.700 -0.275 0.000 2.660 196 S HA 0.021 4.491 4.470 -0.001 0.000 0.227 196 S C -0.280 174.292 174.600 -0.047 0.000 0.948 196 S CA -0.421 57.702 58.200 -0.129 0.000 0.948 196 S CB -0.103 63.050 63.200 -0.078 0.000 0.779 196 S HN 0.342 nan 8.310 nan 0.000 0.487 197 D N 2.181 122.573 120.400 -0.013 0.000 2.351 197 D HA 0.138 4.778 4.640 -0.001 0.000 0.251 197 D C -1.676 174.724 176.300 0.166 0.000 1.137 197 D CA -1.797 52.279 54.000 0.127 0.000 0.879 197 D CB 1.510 42.467 40.800 0.261 0.000 1.181 197 D HN -0.022 nan 8.370 nan 0.000 0.448 198 P HA -0.102 nan 4.420 nan 0.000 0.215 198 P C 0.112 177.462 177.300 0.083 0.000 1.153 198 P CA 0.879 64.023 63.100 0.074 0.000 0.853 198 P CB 0.148 31.874 31.700 0.043 0.000 0.788 199 N N 0.027 118.773 118.700 0.076 0.000 2.439 199 N HA 0.073 4.812 4.740 -0.001 0.000 0.243 199 N C -1.605 173.900 175.510 -0.009 0.000 1.088 199 N CA -1.642 51.423 53.050 0.026 0.000 0.940 199 N CB 0.715 39.204 38.487 0.004 0.000 1.180 199 N HN 0.007 nan 8.380 nan 0.000 0.505 200 P HA -0.112 nan 4.420 nan 0.000 0.236 200 P C 0.319 177.216 177.300 -0.672 0.000 1.172 200 P CA 1.003 63.861 63.100 -0.404 0.000 0.759 200 P CB 0.220 31.832 31.700 -0.147 0.000 0.843 201 K N -0.540 119.654 120.400 -0.342 0.000 2.426 201 K HA 0.209 4.529 4.320 -0.001 0.000 0.193 201 K C 1.851 178.309 176.600 -0.237 0.000 1.028 201 K CA 0.406 56.535 56.287 -0.264 0.000 1.047 201 K CB 0.005 32.422 32.500 -0.139 0.000 0.821 201 K HN 0.032 nan 8.250 nan 0.000 0.513 202 A N 0.719 123.399 122.820 -0.234 0.000 2.072 202 A HA -0.011 4.309 4.320 -0.001 0.000 0.216 202 A C 0.559 178.144 177.584 0.003 0.000 1.156 202 A CA 0.575 52.577 52.037 -0.060 0.000 0.701 202 A CB -0.126 18.912 19.000 0.064 0.000 0.816 202 A HN 0.318 nan 8.150 nan 0.000 0.458 203 Y N -3.179 117.115 120.300 -0.011 0.000 2.633 203 Y HA 0.810 5.359 4.550 -0.001 0.000 0.339 203 Y C -0.715 175.173 175.900 -0.021 0.000 1.045 203 Y CA -2.136 55.957 58.100 -0.012 0.000 1.098 203 Y CB 0.918 39.373 38.460 -0.010 0.000 1.296 203 Y HN -0.101 nan 8.280 nan 0.000 0.494 204 I N 1.477 122.137 120.570 0.151 0.000 2.465 204 I HA 0.338 4.508 4.170 -0.001 0.000 0.291 204 I C -0.481 175.711 176.117 0.125 0.000 1.014 204 I CA -0.688 60.649 61.300 0.062 0.000 1.093 204 I CB 2.372 40.369 38.000 -0.004 0.000 1.267 204 I HN 0.743 nan 8.210 nan 0.000 0.431 205 T N 5.499 120.108 114.554 0.093 0.000 2.928 205 T HA 0.350 4.700 4.350 -0.001 0.000 0.284 205 T C 1.308 175.977 174.700 -0.052 0.000 1.008 205 T CA -0.470 61.660 62.100 0.051 0.000 1.057 205 T CB 1.197 70.107 68.868 0.070 0.000 1.018 205 T HN 0.418 nan 8.240 nan 0.000 0.493 206 L N 2.613 123.777 121.223 -0.099 0.000 2.353 206 L HA 0.038 4.378 4.340 -0.001 0.000 0.220 206 L C 1.594 178.342 176.870 -0.202 0.000 1.133 206 L CA 1.247 55.981 54.840 -0.177 0.000 0.798 206 L CB -0.172 41.774 42.059 -0.189 0.000 0.922 206 L HN 0.592 nan 8.230 nan 0.000 0.445 207 L N -1.439 119.668 121.223 -0.193 0.000 2.693 207 L HA 0.137 4.477 4.340 -0.001 0.000 0.235 207 L C -0.021 176.786 176.870 -0.105 0.000 1.127 207 L CA -0.273 54.437 54.840 -0.216 0.000 0.914 207 L CB 0.118 41.991 42.059 -0.310 0.000 1.193 207 L HN 0.033 nan 8.230 nan 0.000 0.502 208 D N 1.976 122.330 120.400 -0.076 0.000 2.458 208 D HA 0.051 4.690 4.640 -0.001 0.000 0.243 208 D C -0.022 176.253 176.300 -0.043 0.000 1.146 208 D CA 0.195 54.166 54.000 -0.048 0.000 0.877 208 D CB 0.932 41.705 40.800 -0.046 0.000 1.176 208 D HN 0.185 nan 8.370 nan 0.000 0.461 209 D N 0.541 120.925 120.400 -0.026 0.000 2.358 209 D HA 0.222 4.861 4.640 -0.001 0.000 0.244 209 D C 0.922 177.204 176.300 -0.030 0.000 1.163 209 D CA -0.598 53.392 54.000 -0.017 0.000 0.945 209 D CB 0.589 41.386 40.800 -0.004 0.000 1.152 209 D HN 0.199 nan 8.370 nan 0.000 0.451 210 A N 0.910 123.713 122.820 -0.028 0.000 1.948 210 A HA -0.276 4.044 4.320 -0.001 0.000 0.220 210 A C 2.001 179.564 177.584 -0.036 0.000 1.177 210 A CA 1.992 54.008 52.037 -0.035 0.000 0.636 210 A CB -0.819 18.163 19.000 -0.030 0.000 0.815 210 A HN 0.681 nan 8.150 nan 0.000 0.449 211 K N -1.013 119.370 120.400 -0.029 0.000 2.097 211 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 211 K C 1.951 178.530 176.600 -0.035 0.000 1.049 211 K CA 1.802 58.072 56.287 -0.028 0.000 0.933 211 K CB -0.276 32.211 32.500 -0.021 0.000 0.717 211 K HN 0.506 nan 8.250 nan 0.000 0.442 212 T N 1.705 116.236 114.554 -0.038 0.000 2.770 212 T HA -0.039 4.310 4.350 -0.001 0.000 0.263 212 T C 1.925 176.589 174.700 -0.060 0.000 1.039 212 T CA 1.190 63.261 62.100 -0.049 0.000 1.142 212 T CB -0.108 68.731 68.868 -0.047 0.000 0.868 212 T HN 0.172 nan 8.240 nan 0.000 0.435 213 I N 1.015 121.549 120.570 -0.059 0.000 2.163 213 I HA -0.203 3.967 4.170 -0.001 0.000 0.243 213 I C 2.750 178.827 176.117 -0.067 0.000 1.085 213 I CA 1.488 62.747 61.300 -0.068 0.000 1.347 213 I CB -0.397 37.560 38.000 -0.071 0.000 1.044 213 I HN 0.328 nan 8.210 nan 0.000 0.408 214 E N 1.127 121.291 120.200 -0.059 0.000 2.031 214 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 214 E C 2.151 178.723 176.600 -0.046 0.000 0.994 214 E CA 1.262 57.630 56.400 -0.053 0.000 0.800 214 E CB 0.088 29.762 29.700 -0.042 0.000 0.752 214 E HN 0.380 nan 8.360 nan 0.000 0.447 215 K N 0.216 120.590 120.400 -0.044 0.000 2.283 215 K HA -0.125 4.195 4.320 -0.001 0.000 0.202 215 K C 2.011 178.580 176.600 -0.050 0.000 1.048 215 K CA 0.758 57.021 56.287 -0.041 0.000 0.948 215 K CB 0.067 32.544 32.500 -0.039 0.000 0.742 215 K HN -0.051 nan 8.250 nan 0.000 0.458 216 K N 0.570 120.932 120.400 -0.063 0.000 2.098 216 K HA 0.074 4.394 4.320 -0.001 0.000 0.203 216 K C 1.867 178.431 176.600 -0.061 0.000 1.051 216 K CA 0.596 56.838 56.287 -0.076 0.000 0.957 216 K CB 0.255 32.697 32.500 -0.097 0.000 0.738 216 K HN 0.005 nan 8.250 nan 0.000 0.447 217 I N 1.220 121.755 120.570 -0.058 0.000 2.546 217 I HA -0.190 3.980 4.170 -0.001 0.000 0.255 217 I C 1.653 177.750 176.117 -0.033 0.000 1.163 217 I CA 1.139 62.407 61.300 -0.052 0.000 1.457 217 I CB -0.398 37.557 38.000 -0.076 0.000 1.092 217 I HN 0.157 nan 8.210 nan 0.000 0.434 218 K N 0.880 121.262 120.400 -0.030 0.000 2.155 218 K HA 0.001 4.321 4.320 -0.001 0.000 0.203 218 K C 1.134 177.727 176.600 -0.011 0.000 1.052 218 K CA 0.518 56.798 56.287 -0.012 0.000 0.948 218 K CB 0.121 32.614 32.500 -0.012 0.000 0.728 218 K HN 0.300 nan 8.250 nan 0.000 0.448 225 E N 1.032 121.302 120.200 0.116 0.000 2.046 225 E HA 0.077 4.427 4.350 -0.001 0.000 0.190 225 E C 1.566 178.173 176.600 0.012 0.000 0.982 225 E CA 1.249 57.688 56.400 0.066 0.000 0.800 225 E CB -0.203 29.539 29.700 0.070 0.000 0.756 225 E HN 0.768 nan 8.360 nan 0.000 0.449 226 G N 1.004 109.803 108.800 -0.003 0.000 2.176 226 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.253 226 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.253 226 G C 0.512 175.101 174.900 -0.519 0.000 0.979 226 G CA 0.820 45.675 45.100 -0.409 0.000 0.641 226 G HN 0.470 nan 8.290 nan 0.000 0.530 227 T N -0.324 114.098 114.554 -0.220 0.000 2.824 227 T HA 0.664 5.014 4.350 -0.001 0.000 0.280 227 T C 0.533 175.195 174.700 -0.063 0.000 0.995 227 T CA -0.959 61.050 62.100 -0.152 0.000 1.009 227 T CB 1.094 69.921 68.868 -0.068 0.000 0.955 227 T HN 0.485 nan 8.240 nan 0.000 0.452 228 I N 4.875 125.383 120.570 -0.102 0.000 2.206 228 I HA 0.295 4.464 4.170 -0.001 0.000 0.292 228 I C 0.567 176.645 176.117 -0.065 0.000 1.156 228 I CA -0.352 60.880 61.300 -0.114 0.000 1.356 228 I CB -0.991 36.839 38.000 -0.283 0.000 1.494 228 I HN 0.636 nan 8.210 nan 0.000 0.601 229 R N 3.205 123.700 120.500 -0.008 0.000 2.905 229 R HA 0.614 4.954 4.340 -0.001 0.000 0.260 229 R C -1.136 175.211 176.300 0.079 0.000 1.086 229 R CA -0.851 55.270 56.100 0.035 0.000 0.978 229 R CB 1.819 32.136 30.300 0.029 0.000 1.215 229 R HN 0.196 nan 8.270 nan 0.000 0.480 238 I N 2.726 123.236 120.570 -0.100 0.000 2.761 238 I HA 0.106 4.276 4.170 -0.001 0.000 0.261 238 I C 2.447 178.580 176.117 0.028 0.000 1.198 238 I CA 1.339 62.583 61.300 -0.094 0.000 1.482 238 I CB -0.275 37.663 38.000 -0.104 0.000 1.100 238 I HN 0.175 nan 8.210 nan 0.000 0.445 239 S N 0.723 116.448 115.700 0.041 0.000 2.414 239 S HA -0.126 4.344 4.470 -0.001 0.000 0.227 239 S C 1.755 176.545 174.600 0.317 0.000 1.022 239 S CA 1.064 59.392 58.200 0.213 0.000 0.958 239 S CB -0.192 62.845 63.200 -0.272 0.000 0.797 239 S HN 0.465 nan 8.310 nan 0.000 0.493 240 N N 1.334 120.133 118.700 0.164 0.000 2.216 240 N HA 0.006 4.746 4.740 -0.001 0.000 0.183 240 N C 1.443 177.059 175.510 0.177 0.000 1.017 240 N CA 0.743 53.887 53.050 0.157 0.000 0.861 240 N CB -0.335 38.205 38.487 0.089 0.000 0.986 240 N HN 0.102 nan 8.380 nan 0.000 0.428 241 L N 0.524 121.866 121.223 0.197 0.000 2.141 241 L HA 0.051 4.391 4.340 -0.001 0.000 0.209 241 L C 1.979 179.103 176.870 0.423 0.000 1.094 241 L CA 1.022 56.036 54.840 0.289 0.000 0.763 241 L CB -0.917 41.387 42.059 0.409 0.000 0.908 241 L HN 0.297 nan 8.230 nan 0.000 0.437 242 L N -1.035 120.417 121.223 0.382 0.000 2.109 242 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 242 L C 2.260 179.256 176.870 0.211 0.000 1.086 242 L CA 0.670 55.715 54.840 0.341 0.000 0.760 242 L CB -0.352 41.818 42.059 0.184 0.000 0.910 242 L HN 0.320 nan 8.230 nan 0.000 0.437 243 N N 0.073 118.876 118.700 0.172 0.000 2.244 243 N HA -0.080 4.659 4.740 -0.001 0.000 0.183 243 N C 1.828 177.410 175.510 0.120 0.000 1.016 243 N CA 1.204 54.316 53.050 0.103 0.000 0.866 243 N CB 0.118 38.681 38.487 0.126 0.000 0.980 243 N HN 0.344 nan 8.380 nan 0.000 0.430 244 I N -0.584 120.077 120.570 0.151 0.000 2.333 244 I HA -0.221 3.949 4.170 -0.001 0.000 0.246 244 I C 2.042 178.242 176.117 0.137 0.000 1.106 244 I CA 0.576 61.946 61.300 0.116 0.000 1.411 244 I CB -0.264 37.785 38.000 0.082 0.000 1.082 244 I HN 0.027 nan 8.210 nan 0.000 0.420 245 Y N 1.757 122.084 120.300 0.044 0.000 2.224 245 Y HA -0.269 4.281 4.550 -0.001 0.000 0.289 245 Y C 2.913 178.842 175.900 0.049 0.000 1.146 245 Y CA 1.327 59.439 58.100 0.020 0.000 1.182 245 Y CB -0.409 38.074 38.460 0.037 0.000 0.983 245 Y HN 0.244 nan 8.280 nan 0.000 0.524 246 S N -1.432 114.444 115.700 0.292 0.000 2.348 246 S HA -0.142 4.327 4.470 -0.001 0.000 0.219 246 S C 2.039 176.708 174.600 0.115 0.000 1.033 246 S CA 1.601 59.902 58.200 0.167 0.000 0.974 246 S CB -1.202 62.037 63.200 0.065 0.000 0.868 246 S HN 0.523 nan 8.310 nan 0.000 0.459 247 T N 1.856 116.463 114.554 0.088 0.000 2.759 247 T HA 0.064 4.413 4.350 -0.001 0.000 0.269 247 T C 1.859 176.600 174.700 0.068 0.000 1.042 247 T CA 1.297 63.432 62.100 0.058 0.000 1.140 247 T CB -0.628 68.267 68.868 0.045 0.000 0.864 247 T HN 0.329 nan 8.240 nan 0.000 0.455 248 L N 1.199 122.474 121.223 0.086 0.000 2.341 248 L HA 0.100 4.439 4.340 -0.001 0.000 0.214 248 L C 2.826 179.737 176.870 0.068 0.000 1.115 248 L CA 1.347 56.233 54.840 0.076 0.000 0.820 248 L CB -0.348 41.732 42.059 0.036 0.000 0.944 248 L HN 0.508 nan 8.230 nan 0.000 0.452 249 S N -1.657 114.105 115.700 0.104 0.000 2.506 249 S HA 0.151 4.620 4.470 -0.001 0.000 0.219 249 S C 1.414 176.074 174.600 0.100 0.000 1.031 249 S CA 0.512 58.783 58.200 0.118 0.000 0.911 249 S CB 0.909 64.242 63.200 0.221 0.000 0.812 249 S HN 0.415 nan 8.310 nan 0.000 0.497 250 G N 1.066 109.919 108.800 0.088 0.000 2.149 250 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.235 250 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.235 250 G C -0.353 174.579 174.900 0.054 0.000 1.018 250 G CA 0.094 45.229 45.100 0.058 0.000 0.728 250 G HN 0.630 nan 8.290 nan 0.000 0.508 251 Q N 0.533 120.375 119.800 0.071 0.000 2.282 251 Q HA 0.601 4.940 4.340 -0.001 0.000 0.260 251 Q C 0.715 176.728 176.000 0.021 0.000 0.964 251 Q CA -0.067 55.764 55.803 0.047 0.000 0.880 251 Q CB 1.719 30.492 28.738 0.059 0.000 1.286 251 Q HN 0.611 nan 8.270 nan 0.000 0.445 252 S N 1.597 117.297 115.700 0.000 0.000 2.589 252 S HA 0.203 4.673 4.470 -0.001 0.000 0.265 252 S C 0.902 175.481 174.600 -0.034 0.000 1.342 252 S CA -0.460 57.727 58.200 -0.022 0.000 1.005 252 S CB 0.543 63.731 63.200 -0.021 0.000 0.909 252 S HN 0.671 nan 8.310 nan 0.000 0.555 253 I N 0.886 121.418 120.570 -0.064 0.000 2.585 253 I HA -0.055 4.114 4.170 -0.001 0.000 0.254 253 I C 1.997 178.085 176.117 -0.047 0.000 1.129 253 I CA 0.745 61.995 61.300 -0.083 0.000 1.455 253 I CB -0.496 37.390 38.000 -0.191 0.000 1.111 253 I HN 0.677 nan 8.210 nan 0.000 0.433 254 E N 0.945 121.124 120.200 -0.036 0.000 2.204 254 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 254 E C 1.703 178.295 176.600 -0.013 0.000 0.989 254 E CA 0.703 57.094 56.400 -0.015 0.000 0.824 254 E CB -0.339 29.355 29.700 -0.010 0.000 0.756 254 E HN 0.414 nan 8.360 nan 0.000 0.477 255 E N 0.471 120.661 120.200 -0.018 0.000 2.033 255 E HA -0.189 4.160 4.350 -0.001 0.000 0.199 255 E C 1.720 178.310 176.600 -0.016 0.000 1.011 255 E CA 1.375 57.765 56.400 -0.017 0.000 0.815 255 E CB -0.106 29.585 29.700 -0.015 0.000 0.755 255 E HN 0.251 nan 8.360 nan 0.000 0.451 256 L N 0.164 121.382 121.223 -0.009 0.000 2.270 256 L HA -0.063 4.276 4.340 -0.001 0.000 0.210 256 L C 2.216 179.139 176.870 0.089 0.000 1.104 256 L CA 0.681 55.543 54.840 0.038 0.000 0.804 256 L CB -0.137 41.917 42.059 -0.009 0.000 0.937 256 L HN 0.110 nan 8.230 nan 0.000 0.450 257 E N 0.110 120.327 120.200 0.028 0.000 2.072 257 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 257 E C 2.291 178.904 176.600 0.022 0.000 0.985 257 E CA 0.850 57.264 56.400 0.022 0.000 0.801 257 E CB 0.009 29.714 29.700 0.009 0.000 0.750 257 E HN 0.389 nan 8.360 nan 0.000 0.452 258 R N 0.783 121.287 120.500 0.006 0.000 2.094 258 R HA -0.217 4.122 4.340 -0.001 0.000 0.239 258 R C 2.566 178.853 176.300 -0.021 0.000 1.137 258 R CA 1.888 57.983 56.100 -0.008 0.000 0.943 258 R CB -0.352 29.939 30.300 -0.016 0.000 0.850 258 R HN 0.225 nan 8.270 nan 0.000 0.433 259 Q N -0.145 119.630 119.800 -0.041 0.000 2.123 259 Q HA -0.151 4.188 4.340 -0.001 0.000 0.199 259 Q C 0.675 176.551 176.000 -0.206 0.000 0.966 259 Q CA 1.381 57.100 55.803 -0.140 0.000 0.845 259 Q CB 0.172 28.787 28.738 -0.205 0.000 0.907 259 Q HN 0.422 nan 8.270 nan 0.000 0.439 260 Y N 1.065 121.361 120.300 -0.006 0.000 2.532 260 Y HA 0.192 4.741 4.550 -0.001 0.000 0.283 260 Y C -0.296 175.588 175.900 -0.027 0.000 1.181 260 Y CA -0.311 57.795 58.100 0.010 0.000 1.256 260 Y CB 0.221 38.704 38.460 0.038 0.000 1.112 260 Y HN 0.188 nan 8.280 nan 0.000 0.521 261 E N 0.551 120.790 120.200 0.065 0.000 2.493 261 E HA 0.272 4.621 4.350 -0.001 0.000 0.255 261 E C 1.286 177.896 176.600 0.017 0.000 0.999 261 E CA 1.259 57.674 56.400 0.025 0.000 0.934 261 E CB -0.075 29.627 29.700 0.004 0.000 0.940 261 E HN 0.531 nan 8.360 nan 0.000 0.473 262 G N 3.757 112.558 108.800 0.002 0.000 2.176 262 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.253 262 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.253 262 G C -0.087 174.810 174.900 -0.004 0.000 0.979 262 G CA 0.209 45.303 45.100 -0.009 0.000 0.641 262 G HN 0.459 nan 8.290 nan 0.000 0.530 263 K N 0.631 121.042 120.400 0.019 0.000 2.118 263 K HA 0.656 4.976 4.320 -0.001 0.000 0.254 263 K C 0.975 177.537 176.600 -0.063 0.000 0.961 263 K CA 0.097 56.412 56.287 0.045 0.000 0.876 263 K CB 1.464 34.090 32.500 0.211 0.000 1.077 263 K HN 0.283 nan 8.250 nan 0.000 0.440 264 G N 0.065 108.823 108.800 -0.068 0.000 2.525 264 G HA2 0.164 4.124 3.960 -0.001 0.000 0.287 264 G HA3 0.164 4.124 3.960 -0.001 0.000 0.287 264 G C 0.148 174.966 174.900 -0.135 0.000 1.350 264 G CA -0.090 44.886 45.100 -0.206 0.000 1.039 264 G HN 0.471 nan 8.290 nan 0.000 0.513 265 Y N 0.304 120.626 120.300 0.036 0.000 2.337 265 Y HA 0.068 4.618 4.550 -0.001 0.000 0.293 265 Y C 2.886 178.855 175.900 0.115 0.000 1.123 265 Y CA 0.618 58.758 58.100 0.067 0.000 1.201 265 Y CB -0.818 37.669 38.460 0.045 0.000 1.011 265 Y HN 0.496 nan 8.280 nan 0.000 0.545 266 G N 0.229 109.157 108.800 0.213 0.000 2.476 266 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.218 266 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.218 266 G C 1.614 176.602 174.900 0.146 0.000 1.164 266 G CA 1.996 47.186 45.100 0.150 0.000 0.768 266 G HN 0.325 nan 8.290 nan 0.000 0.560 267 V N -0.515 119.502 119.914 0.171 0.000 2.591 267 V HA 0.076 4.195 4.120 -0.001 0.000 0.249 267 V C 2.300 178.541 176.094 0.246 0.000 1.053 267 V CA 1.168 63.592 62.300 0.205 0.000 1.068 267 V CB -0.804 31.166 31.823 0.245 0.000 0.689 267 V HN 0.246 nan 8.190 nan 0.000 0.462 268 F N 1.722 121.664 119.950 -0.014 0.000 2.069 268 F HA -0.151 4.375 4.527 -0.001 0.000 0.298 268 F C 2.391 178.178 175.800 -0.022 0.000 1.113 268 F CA 1.894 59.740 58.000 -0.257 0.000 1.214 268 F CB -0.254 38.563 39.000 -0.305 0.000 0.978 268 F HN -0.012 nan 8.300 nan 0.000 0.474 269 K N 0.033 120.463 120.400 0.050 0.000 2.026 269 K HA -0.120 4.200 4.320 -0.001 0.000 0.208 269 K C 2.322 178.867 176.600 -0.091 0.000 1.048 269 K CA 1.194 57.450 56.287 -0.052 0.000 0.929 269 K CB -0.695 31.835 32.500 0.050 0.000 0.713 269 K HN 0.327 nan 8.250 nan 0.000 0.439 270 A N 2.211 125.023 122.820 -0.013 0.000 1.927 270 A HA -0.262 4.057 4.320 -0.001 0.000 0.220 270 A C 1.735 179.294 177.584 -0.042 0.000 1.185 270 A CA 2.174 54.205 52.037 -0.010 0.000 0.639 270 A CB -0.511 18.513 19.000 0.041 0.000 0.820 270 A HN 0.231 nan 8.150 nan 0.000 0.451 271 D N -0.825 119.564 120.400 -0.020 0.000 2.123 271 D HA -0.081 4.558 4.640 -0.001 0.000 0.200 271 D C 1.884 178.011 176.300 -0.287 0.000 0.976 271 D CA 1.481 55.489 54.000 0.014 0.000 0.831 271 D CB -0.248 40.778 40.800 0.377 0.000 0.974 271 D HN 0.442 nan 8.370 nan 0.000 0.469 272 L N 0.481 121.387 121.223 -0.528 0.000 2.270 272 L HA 0.174 4.513 4.340 -0.001 0.000 0.210 272 L C 2.004 178.608 176.870 -0.444 0.000 1.104 272 L CA 1.120 55.463 54.840 -0.830 0.000 0.804 272 L CB -0.338 41.204 42.059 -0.861 0.000 0.937 272 L HN -0.108 nan 8.230 nan 0.000 0.450 273 A N -0.805 121.847 122.820 -0.280 0.000 2.019 273 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 273 A C 2.112 179.601 177.584 -0.159 0.000 1.164 273 A CA 1.542 53.473 52.037 -0.177 0.000 0.644 273 A CB -0.391 18.539 19.000 -0.116 0.000 0.805 273 A HN 0.605 nan 8.150 nan 0.000 0.449 274 Q N -0.731 118.967 119.800 -0.170 0.000 2.302 274 Q HA -0.010 4.329 4.340 -0.001 0.000 0.202 274 Q C 2.273 178.185 176.000 -0.146 0.000 0.936 274 Q CA 1.381 57.108 55.803 -0.126 0.000 0.886 274 Q CB -0.464 28.224 28.738 -0.084 0.000 0.986 274 Q HN 0.706 nan 8.270 nan 0.000 0.487 275 V N -1.600 118.174 119.914 -0.234 0.000 2.591 275 V HA -0.093 4.027 4.120 -0.001 0.000 0.249 275 V C 2.025 178.021 176.094 -0.163 0.000 1.053 275 V CA 0.950 63.121 62.300 -0.215 0.000 1.068 275 V CB -0.424 31.185 31.823 -0.357 0.000 0.689 275 V HN 0.031 nan 8.190 nan 0.000 0.462 276 V N 0.736 120.542 119.914 -0.180 0.000 2.239 276 V HA -0.157 3.962 4.120 -0.001 0.000 0.242 276 V C 2.554 178.581 176.094 -0.112 0.000 1.038 276 V CA 2.523 64.742 62.300 -0.135 0.000 1.002 276 V CB -0.629 31.114 31.823 -0.133 0.000 0.641 276 V HN 0.464 nan 8.190 nan 0.000 0.449 277 I N -0.024 120.484 120.570 -0.103 0.000 2.185 277 I HA -0.294 3.876 4.170 -0.001 0.000 0.246 277 I C 2.673 178.749 176.117 -0.068 0.000 1.088 277 I CA 1.596 62.848 61.300 -0.080 0.000 1.347 277 I CB -0.435 37.525 38.000 -0.068 0.000 1.041 277 I HN 0.337 nan 8.210 nan 0.000 0.415 278 E N 0.772 120.931 120.200 -0.069 0.000 2.051 278 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 278 E C 2.238 178.810 176.600 -0.047 0.000 0.991 278 E CA 1.898 58.268 56.400 -0.049 0.000 0.799 278 E CB -0.558 29.114 29.700 -0.046 0.000 0.748 278 E HN 0.406 nan 8.360 nan 0.000 0.449 279 T N 0.790 115.306 114.554 -0.062 0.000 2.788 279 T HA -0.089 4.261 4.350 -0.001 0.000 0.268 279 T C 1.803 176.433 174.700 -0.117 0.000 1.044 279 T CA 1.039 63.100 62.100 -0.066 0.000 1.139 279 T CB -0.111 68.719 68.868 -0.062 0.000 0.867 279 T HN 0.115 nan 8.240 nan 0.000 0.454 280 L N -0.031 121.112 121.223 -0.133 0.000 2.446 280 L HA 0.231 4.571 4.340 -0.001 0.000 0.219 280 L C 2.725 179.550 176.870 -0.075 0.000 1.116 280 L CA 0.179 54.928 54.840 -0.152 0.000 0.844 280 L CB -0.437 41.528 42.059 -0.157 0.000 0.970 280 L HN 0.125 nan 8.230 nan 0.000 0.457 281 R N 1.193 121.665 120.500 -0.046 0.000 2.097 281 R HA -0.160 4.180 4.340 -0.001 0.000 0.236 281 R C -0.369 175.942 176.300 0.017 0.000 1.135 281 R CA 2.059 58.153 56.100 -0.010 0.000 0.934 281 R CB -1.061 29.232 30.300 -0.012 0.000 0.846 281 R HN 0.222 nan 8.270 nan 0.000 0.431 282 P HA -0.153 nan 4.420 nan 0.000 0.215 282 P C 1.471 178.811 177.300 0.067 0.000 1.157 282 P CA 1.488 64.613 63.100 0.042 0.000 0.863 282 P CB -0.194 31.528 31.700 0.037 0.000 0.787 283 I N -0.169 120.419 120.570 0.030 0.000 2.091 283 I HA -0.285 3.884 4.170 -0.001 0.000 0.239 283 I C 2.878 179.050 176.117 0.091 0.000 1.061 283 I CA 1.746 63.066 61.300 0.034 0.000 1.317 283 I CB -1.047 36.898 38.000 -0.091 0.000 1.031 283 I HN -0.057 nan 8.210 nan 0.000 0.401 284 Q N 0.293 120.127 119.800 0.056 0.000 2.234 284 Q HA -0.256 4.084 4.340 -0.001 0.000 0.206 284 Q C 2.077 178.254 176.000 0.295 0.000 0.980 284 Q CA 1.562 57.438 55.803 0.123 0.000 0.869 284 Q CB 0.019 28.808 28.738 0.084 0.000 0.912 284 Q HN 0.434 nan 8.270 nan 0.000 0.436 285 E N -0.379 119.949 120.200 0.212 0.000 2.046 285 E HA -0.157 4.193 4.350 -0.001 0.000 0.190 285 E C 1.790 178.539 176.600 0.249 0.000 0.982 285 E CA 1.082 57.610 56.400 0.213 0.000 0.800 285 E CB 0.201 29.971 29.700 0.118 0.000 0.756 285 E HN 0.298 nan 8.360 nan 0.000 0.449 286 R N -0.665 119.981 120.500 0.244 0.000 2.161 286 R HA -0.068 4.271 4.340 -0.001 0.000 0.213 286 R C 2.187 178.650 176.300 0.272 0.000 1.055 286 R CA 0.850 57.107 56.100 0.263 0.000 0.996 286 R CB -0.539 29.944 30.300 0.305 0.000 0.901 286 R HN 0.227 nan 8.270 nan 0.000 0.456 287 Y N 2.304 122.717 120.300 0.189 0.000 2.069 287 Y HA -0.341 4.208 4.550 -0.001 0.000 0.278 287 Y C 1.962 177.887 175.900 0.042 0.000 1.175 287 Y CA 1.991 60.147 58.100 0.093 0.000 1.134 287 Y CB -0.543 37.864 38.460 -0.089 0.000 0.965 287 Y HN 0.086 nan 8.280 nan 0.000 0.498 288 H N -1.950 117.184 119.070 0.107 0.000 2.387 288 H HA -0.148 4.407 4.556 -0.001 0.000 0.299 288 H C 2.120 177.439 175.328 -0.016 0.000 1.090 288 H CA 1.758 57.812 56.048 0.010 0.000 1.332 288 H CB -0.406 29.427 29.762 0.118 0.000 1.386 288 H HN 0.622 nan 8.280 nan 0.000 0.516 289 H N -0.446 118.651 119.070 0.044 0.000 2.319 289 H HA -0.149 4.406 4.556 -0.001 0.000 0.299 289 H C 0.455 175.675 175.328 -0.181 0.000 1.092 289 H CA 1.094 57.070 56.048 -0.121 0.000 1.302 289 H CB -0.778 28.839 29.762 -0.241 0.000 1.373 289 H HN 0.323 nan 8.280 nan 0.000 0.497 293 S N 1.159 116.883 115.700 0.040 0.000 2.638 293 S HA 0.264 4.733 4.470 -0.001 0.000 0.298 293 S C 0.673 175.309 174.600 0.060 0.000 1.111 293 S CA -0.211 58.018 58.200 0.049 0.000 1.027 293 S CB 1.535 64.767 63.200 0.054 0.000 1.064 293 S HN 0.333 nan 8.310 nan 0.000 0.525 294 E N 1.029 121.261 120.200 0.054 0.000 2.465 294 E HA 0.133 4.482 4.350 -0.001 0.000 0.191 294 E C 0.888 177.537 176.600 0.083 0.000 1.053 294 E CA 0.071 56.506 56.400 0.059 0.000 0.869 294 E CB 0.014 29.738 29.700 0.040 0.000 0.977 294 E HN 0.639 nan 8.360 nan 0.000 0.483 295 E N 0.946 121.210 120.200 0.107 0.000 2.409 295 E HA -0.127 4.222 4.350 -0.001 0.000 0.198 295 E C 1.575 178.327 176.600 0.253 0.000 1.024 295 E CA 0.493 56.988 56.400 0.158 0.000 0.861 295 E CB 0.042 29.826 29.700 0.140 0.000 0.788 295 E HN 0.484 nan 8.360 nan 0.000 0.521 296 L N -0.327 121.037 121.223 0.235 0.000 2.200 296 L HA 0.081 4.420 4.340 -0.001 0.000 0.200 296 L C 1.427 178.340 176.870 0.072 0.000 1.072 296 L CA 1.390 56.351 54.840 0.203 0.000 0.787 296 L CB -0.174 42.000 42.059 0.191 0.000 0.957 296 L HN -0.077 nan 8.230 nan 0.000 0.459 297 D N -0.056 120.380 120.400 0.060 0.000 2.354 297 D HA -0.187 4.452 4.640 -0.001 0.000 0.216 297 D C 1.995 178.322 176.300 0.046 0.000 0.970 297 D CA 0.825 54.848 54.000 0.037 0.000 0.905 297 D CB 0.220 41.040 40.800 0.033 0.000 0.903 297 D HN 0.306 nan 8.370 nan 0.000 0.508 298 R N -0.486 120.056 120.500 0.068 0.000 2.123 298 R HA 0.044 4.384 4.340 -0.001 0.000 0.209 298 R C 2.297 178.638 176.300 0.067 0.000 1.078 298 R CA 0.169 56.310 56.100 0.069 0.000 1.028 298 R CB -0.032 30.317 30.300 0.082 0.000 0.939 298 R HN -0.060 nan 8.270 nan 0.000 0.463 299 V N 1.065 121.026 119.914 0.078 0.000 2.490 299 V HA -0.214 3.905 4.120 -0.001 0.000 0.250 299 V C 2.060 178.167 176.094 0.022 0.000 1.061 299 V CA 1.549 63.877 62.300 0.047 0.000 1.064 299 V CB -0.415 31.410 31.823 0.003 0.000 0.670 299 V HN 0.260 nan 8.190 nan 0.000 0.461 300 L N -0.196 121.036 121.223 0.015 0.000 2.072 300 L HA -0.123 4.216 4.340 -0.001 0.000 0.205 300 L C 2.356 179.259 176.870 0.055 0.000 1.079 300 L CA 1.419 56.274 54.840 0.025 0.000 0.752 300 L CB -0.619 41.443 42.059 0.004 0.000 0.906 300 L HN 0.324 nan 8.230 nan 0.000 0.436 301 D N -0.097 120.330 120.400 0.046 0.000 2.084 301 D HA -0.202 4.437 4.640 -0.001 0.000 0.194 301 D C 2.044 178.372 176.300 0.046 0.000 0.990 301 D CA 1.005 55.033 54.000 0.047 0.000 0.826 301 D CB -0.238 40.586 40.800 0.040 0.000 0.971 301 D HN 0.251 nan 8.370 nan 0.000 0.453 302 E N 0.184 120.410 120.200 0.043 0.000 2.147 302 E HA -0.170 4.180 4.350 -0.001 0.000 0.199 302 E C 2.119 178.739 176.600 0.033 0.000 1.005 302 E CA 1.326 57.749 56.400 0.038 0.000 0.810 302 E CB -0.280 29.445 29.700 0.041 0.000 0.736 302 E HN 0.376 nan 8.360 nan 0.000 0.460 303 G N 0.597 109.427 108.800 0.050 0.000 2.394 303 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.215 303 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.215 303 G C 1.660 176.572 174.900 0.019 0.000 1.165 303 G CA 0.764 45.902 45.100 0.064 0.000 0.784 303 G HN 0.346 nan 8.290 nan 0.000 0.535 304 A N 0.642 123.506 122.820 0.072 0.000 1.930 304 A HA 0.087 4.406 4.320 -0.001 0.000 0.217 304 A C 2.104 179.686 177.584 -0.002 0.000 1.175 304 A CA 1.881 53.948 52.037 0.049 0.000 0.627 304 A CB -0.280 18.790 19.000 0.116 0.000 0.815 304 A HN 0.407 nan 8.150 nan 0.000 0.443 305 E N -0.234 119.975 120.200 0.014 0.000 2.028 305 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 305 E C 2.050 178.652 176.600 0.003 0.000 0.988 305 E CA 1.171 57.579 56.400 0.013 0.000 0.799 305 E CB -0.101 29.611 29.700 0.021 0.000 0.755 305 E HN 0.470 nan 8.360 nan 0.000 0.447 306 K N -0.122 120.276 120.400 -0.003 0.000 2.127 306 K HA -0.219 4.101 4.320 -0.001 0.000 0.208 306 K C 1.978 178.587 176.600 0.014 0.000 1.047 306 K CA 1.303 57.591 56.287 0.002 0.000 0.927 306 K CB -0.101 32.390 32.500 -0.015 0.000 0.716 306 K HN 0.097 nan 8.250 nan 0.000 0.450 307 A N 0.691 123.469 122.820 -0.070 0.000 1.887 307 A HA -0.080 4.239 4.320 -0.001 0.000 0.212 307 A C 1.736 179.334 177.584 0.023 0.000 1.198 307 A CA 1.105 53.097 52.037 -0.075 0.000 0.628 307 A CB -0.544 18.016 19.000 -0.734 0.000 0.847 307 A HN 0.349 nan 8.150 nan 0.000 0.449 308 N N -0.834 117.858 118.700 -0.014 0.000 2.348 308 N HA -0.155 4.585 4.740 -0.001 0.000 0.185 308 N C 1.987 177.500 175.510 0.005 0.000 1.019 308 N CA 0.740 53.799 53.050 0.015 0.000 0.880 308 N CB -0.036 38.467 38.487 0.026 0.000 0.965 308 N HN 0.430 nan 8.380 nan 0.000 0.437 309 R N -0.078 120.432 120.500 0.016 0.000 2.055 309 R HA -0.040 4.299 4.340 -0.001 0.000 0.228 309 R C 2.141 178.450 176.300 0.014 0.000 1.143 309 R CA 1.057 57.167 56.100 0.016 0.000 0.945 309 R CB -0.466 29.850 30.300 0.026 0.000 0.841 309 R HN 0.098 nan 8.270 nan 0.000 0.429 310 V N 1.106 121.051 119.914 0.052 0.000 2.358 310 V HA -0.206 3.914 4.120 -0.001 0.000 0.246 310 V C 2.399 178.442 176.094 -0.086 0.000 1.047 310 V CA 1.985 64.312 62.300 0.044 0.000 1.035 310 V CB -0.627 31.310 31.823 0.191 0.000 0.658 310 V HN 0.414 nan 8.190 nan 0.000 0.452 311 A N -1.109 121.622 122.820 -0.147 0.000 2.014 311 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 311 A C 2.467 179.920 177.584 -0.219 0.000 1.163 311 A CA 1.843 53.670 52.037 -0.349 0.000 0.652 311 A CB -0.501 18.237 19.000 -0.436 0.000 0.808 311 A HN 0.458 nan 8.150 nan 0.000 0.449 312 S N -0.565 115.064 115.700 -0.118 0.000 2.402 312 S HA -0.036 4.434 4.470 -0.001 0.000 0.229 312 S C 1.196 175.745 174.600 -0.085 0.000 1.021 312 S CA 0.891 59.041 58.200 -0.084 0.000 0.974 312 S CB -0.189 62.984 63.200 -0.044 0.000 0.800 312 S HN 0.704 nan 8.310 nan 0.000 0.484 316 R N 1.531 121.981 120.500 -0.084 0.000 2.083 316 R HA -0.087 4.252 4.340 -0.001 0.000 0.237 316 R C 0.976 177.230 176.300 -0.076 0.000 1.137 316 R CA 1.361 57.421 56.100 -0.067 0.000 0.951 316 R CB -0.140 30.125 30.300 -0.058 0.000 0.851 316 R HN 0.504 nan 8.270 nan 0.000 0.434 320 Q N 2.835 122.588 119.800 -0.079 0.000 2.112 320 Q HA -0.075 4.265 4.340 -0.001 0.000 0.206 320 Q C 0.998 176.933 176.000 -0.108 0.000 0.987 320 Q CA 1.932 57.690 55.803 -0.074 0.000 0.858 320 Q CB -0.221 28.478 28.738 -0.065 0.000 0.905 320 Q HN 0.310 nan 8.270 nan 0.000 0.420 324 L N 1.304 122.520 121.223 -0.011 0.000 2.276 324 L HA 0.544 4.883 4.340 -0.001 0.000 0.286 324 L C 1.547 178.419 176.870 0.003 0.000 1.061 324 L CA 0.719 55.565 54.840 0.009 0.000 0.807 324 L CB 1.165 43.239 42.059 0.024 0.000 1.177 324 L HN 0.531 nan 8.230 nan 0.000 0.429 325 G N 4.566 113.371 108.800 0.008 0.000 2.601 325 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.306 325 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.306 325 G C 0.119 175.018 174.900 -0.002 0.000 1.172 325 G CA 0.311 45.413 45.100 0.003 0.000 0.966 325 G HN 0.653 nan 8.290 nan 0.000 0.542 326 R N 0.000 120.496 120.500 -0.006 0.000 2.786 326 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 326 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 326 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535