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_R 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 NKRYGELFTI PEARIPXXXX RIXSLVDPTK KXSKSDPNPK DATA SEQUENCE AYITLLDDAK TIEKKIKSXX XXSEGTIXXX XXXXXGISNL LNIYSTLSGQ DATA SEQUENCE SIEELERQYX XXXXGVFKAD 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 0.000 176.745 176.600 0.242 0.000 0.988 2 K CA 0.000 56.408 56.287 0.201 0.000 0.838 2 K CB 0.000 32.663 32.500 0.272 0.000 1.064 3 T N 2.171 116.834 114.554 0.181 0.000 2.799 3 T HA 0.500 4.850 4.350 -0.001 0.000 0.286 3 T C -0.284 174.488 174.700 0.120 0.000 0.973 3 T CA -0.351 61.857 62.100 0.179 0.000 1.035 3 T CB 0.470 69.484 68.868 0.244 0.000 0.932 3 T HN 0.275 nan 8.240 nan 0.000 0.469 4 I N 3.264 123.859 120.570 0.042 0.000 2.378 4 I HA 0.463 4.633 4.170 -0.001 0.000 0.291 4 I C -1.003 175.094 176.117 -0.033 0.000 0.992 4 I CA -0.713 60.548 61.300 -0.064 0.000 1.154 4 I CB 1.092 38.936 38.000 -0.260 0.000 1.315 4 I HN 0.544 nan 8.210 nan 0.000 0.448 5 F N 6.792 126.687 119.950 -0.092 0.000 2.449 5 F HA 0.612 5.138 4.527 -0.001 0.000 0.342 5 F C -0.221 175.519 175.800 -0.099 0.000 1.127 5 F CA -0.254 57.694 58.000 -0.087 0.000 0.975 5 F CB 1.501 40.488 39.000 -0.022 0.000 1.146 5 F HN 0.301 nan 8.300 nan 0.000 0.444 6 S N 4.135 119.498 115.700 -0.562 0.000 2.605 6 S HA 0.715 5.184 4.470 -0.001 0.000 0.308 6 S C -0.397 174.003 174.600 -0.334 0.000 1.113 6 S CA -0.420 57.639 58.200 -0.236 0.000 1.049 6 S CB 0.806 63.963 63.200 -0.071 0.000 1.001 6 S HN 1.038 nan 8.310 nan 0.000 0.480 7 G N 4.768 113.540 108.800 -0.046 0.000 2.335 7 G HA2 0.577 4.536 3.960 -0.001 0.000 0.314 7 G HA3 0.577 4.536 3.960 -0.001 0.000 0.314 7 G C -0.508 174.347 174.900 -0.077 0.000 1.129 7 G CA -0.518 44.555 45.100 -0.046 0.000 0.912 7 G HN 0.678 nan 8.290 nan 0.000 0.443 8 I N 1.560 122.044 120.570 -0.145 0.000 2.404 8 I HA 0.379 4.548 4.170 -0.001 0.000 0.293 8 I C 0.188 176.218 176.117 -0.145 0.000 0.992 8 I CA -0.911 60.306 61.300 -0.138 0.000 1.149 8 I CB 1.444 39.294 38.000 -0.250 0.000 1.315 8 I HN 0.449 nan 8.210 nan 0.000 0.446 16 I N 1.127 121.733 120.570 0.061 0.000 2.657 16 I HA 0.205 4.375 4.170 -0.001 0.000 0.261 16 I C 2.175 178.335 176.117 0.073 0.000 1.212 16 I CA 1.432 62.764 61.300 0.053 0.000 1.453 16 I CB -0.768 37.247 38.000 0.026 0.000 1.092 16 I HN 0.728 nan 8.210 nan 0.000 0.452 17 G N 1.617 110.448 108.800 0.051 0.000 2.469 17 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.220 17 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.220 17 G C 1.374 176.280 174.900 0.010 0.000 1.136 17 G CA 1.353 46.470 45.100 0.029 0.000 0.759 17 G HN 0.540 nan 8.290 nan 0.000 0.562 18 N N -1.621 117.088 118.700 0.014 0.000 2.368 18 N HA 0.020 4.760 4.740 -0.001 0.000 0.176 18 N C 1.742 177.226 175.510 -0.043 0.000 1.021 18 N CA 0.052 53.091 53.050 -0.019 0.000 0.888 18 N CB -0.124 38.364 38.487 0.001 0.000 0.995 18 N HN 0.319 nan 8.380 nan 0.000 0.437 19 Y N 1.534 121.762 120.300 -0.120 0.000 2.165 19 Y HA -0.173 4.376 4.550 -0.001 0.000 0.286 19 Y C 1.688 177.506 175.900 -0.135 0.000 1.155 19 Y CA 1.421 59.436 58.100 -0.141 0.000 1.164 19 Y CB -0.007 38.392 38.460 -0.102 0.000 0.978 19 Y HN 0.083 nan 8.280 nan 0.000 0.513 20 I N -1.323 119.232 120.570 -0.025 0.000 2.400 20 I HA -0.062 4.108 4.170 -0.001 0.000 0.248 20 I C 2.535 178.570 176.117 -0.138 0.000 1.109 20 I CA 1.263 62.520 61.300 -0.071 0.000 1.425 20 I CB -1.799 36.207 38.000 0.010 0.000 1.094 20 I HN 0.282 nan 8.210 nan 0.000 0.425 21 G N 0.655 109.378 108.800 -0.130 0.000 2.424 21 G HA2 0.001 3.960 3.960 -0.001 0.000 0.214 21 G HA3 0.001 3.960 3.960 -0.001 0.000 0.214 21 G C 1.661 176.413 174.900 -0.246 0.000 1.202 21 G CA 1.151 46.164 45.100 -0.144 0.000 0.793 21 G HN 0.486 nan 8.290 nan 0.000 0.534 22 A N -1.044 121.560 122.820 -0.360 0.000 1.975 22 A HA 0.509 4.829 4.320 -0.001 0.000 0.197 22 A C 2.138 179.078 177.584 -1.073 0.000 1.537 22 A CA 0.112 51.760 52.037 -0.649 0.000 0.972 22 A CB -0.125 18.575 19.000 -0.500 0.000 1.019 22 A HN 0.220 nan 8.150 nan 0.000 0.488 23 L N -0.441 120.347 121.223 -0.725 0.000 2.179 23 L HA -0.012 4.327 4.340 -0.001 0.000 0.208 23 L C 2.761 179.310 176.870 -0.536 0.000 1.096 23 L CA 0.717 55.172 54.840 -0.641 0.000 0.779 23 L CB -0.219 41.568 42.059 -0.453 0.000 0.922 23 L HN 0.368 nan 8.230 nan 0.000 0.443 24 R N -0.421 119.677 120.500 -0.669 0.000 2.075 24 R HA -0.207 4.132 4.340 -0.001 0.000 0.230 24 R C 2.153 178.277 176.300 -0.293 0.000 1.140 24 R CA 1.696 57.399 56.100 -0.662 0.000 0.928 24 R CB -0.318 29.519 30.300 -0.771 0.000 0.834 24 R HN 0.302 nan 8.270 nan 0.000 0.429 25 Q N 0.067 119.725 119.800 -0.235 0.000 2.248 25 Q HA -0.122 4.217 4.340 -0.001 0.000 0.208 25 Q C 1.745 177.816 176.000 0.119 0.000 0.984 25 Q CA 1.442 57.211 55.803 -0.056 0.000 0.875 25 Q CB -0.401 28.304 28.738 -0.055 0.000 0.910 25 Q HN 0.410 nan 8.270 nan 0.000 0.433 26 F N 0.112 120.012 119.950 -0.083 0.000 2.202 26 F HA -0.240 4.286 4.527 -0.001 0.000 0.301 26 F C 2.087 177.851 175.800 -0.060 0.000 1.082 26 F CA 0.702 58.685 58.000 -0.029 0.000 1.313 26 F CB -0.217 38.748 39.000 -0.059 0.000 1.024 26 F HN 0.111 nan 8.300 nan 0.000 0.495 27 V N -2.435 117.534 119.914 0.090 0.000 2.660 27 V HA -0.217 3.903 4.120 -0.001 0.000 0.257 27 V C 1.413 177.546 176.094 0.065 0.000 1.088 27 V CA 1.827 64.143 62.300 0.028 0.000 1.106 27 V CB -0.426 31.415 31.823 0.029 0.000 0.686 27 V HN 0.270 nan 8.190 nan 0.000 0.481 28 E N -0.531 119.746 120.200 0.128 0.000 2.485 28 E HA 0.347 4.696 4.350 -0.001 0.000 0.213 28 E C 1.852 178.583 176.600 0.218 0.000 0.923 28 E CA 0.228 56.758 56.400 0.216 0.000 1.054 28 E CB 0.708 30.506 29.700 0.164 0.000 1.077 28 E HN 0.579 nan 8.360 nan 0.000 0.509 29 L N 1.332 122.684 121.223 0.215 0.000 2.529 29 L HA 0.033 4.372 4.340 -0.001 0.000 0.223 29 L C 2.392 179.422 176.870 0.267 0.000 1.113 29 L CA 0.365 55.408 54.840 0.338 0.000 0.861 29 L CB 0.012 42.242 42.059 0.285 0.000 1.012 29 L HN 0.093 nan 8.230 nan 0.000 0.461 30 Q N -1.124 118.710 119.800 0.057 0.000 2.297 30 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 30 Q C 1.494 177.434 176.000 -0.100 0.000 0.962 30 Q CA 1.009 56.777 55.803 -0.058 0.000 0.879 30 Q CB -0.150 28.495 28.738 -0.155 0.000 0.947 30 Q HN 0.506 nan 8.270 nan 0.000 0.462 31 H N 0.204 119.321 119.070 0.077 0.000 2.512 31 H HA 0.132 4.688 4.556 -0.001 0.000 0.279 31 H C 0.565 175.886 175.328 -0.010 0.000 0.999 31 H CA 1.000 57.066 56.048 0.030 0.000 1.283 31 H CB 0.620 30.399 29.762 0.030 0.000 1.421 31 H HN 0.349 nan 8.280 nan 0.000 0.554 32 E N -0.697 119.549 120.200 0.076 0.000 2.693 32 E HA 0.213 4.563 4.350 -0.001 0.000 0.214 32 E C -1.076 175.260 176.600 -0.439 0.000 0.990 32 E CA -0.111 56.200 56.400 -0.150 0.000 1.047 32 E CB 0.546 30.138 29.700 -0.180 0.000 1.039 32 E HN 0.224 nan 8.360 nan 0.000 0.475 33 Y N -0.962 119.339 120.300 0.002 0.000 2.625 33 Y HA 0.321 4.870 4.550 -0.001 0.000 0.338 33 Y C -0.258 175.596 175.900 -0.077 0.000 1.123 33 Y CA -1.194 56.889 58.100 -0.027 0.000 1.046 33 Y CB 1.516 39.956 38.460 -0.032 0.000 1.299 33 Y HN -0.228 nan 8.280 nan 0.000 0.464 34 N N 1.714 120.483 118.700 0.115 0.000 2.699 34 N HA 0.398 5.138 4.740 -0.001 0.000 0.232 34 N C -1.619 173.794 175.510 -0.162 0.000 1.027 34 N CA -0.239 52.776 53.050 -0.057 0.000 0.920 34 N CB 0.277 38.760 38.487 -0.007 0.000 1.148 34 N HN 0.493 nan 8.380 nan 0.000 0.509 35 C N 2.827 121.930 119.300 -0.329 0.000 2.366 35 C HA 0.507 4.966 4.460 -0.001 0.000 0.345 35 C C -0.471 173.991 174.990 -0.879 0.000 1.209 35 C CA -0.773 57.891 59.018 -0.589 0.000 2.050 35 C CB -0.511 26.786 27.740 -0.739 0.000 2.359 35 C HN 0.559 nan 8.230 nan 0.000 0.527 36 Y N 0.062 119.821 120.300 -0.901 0.000 2.409 36 Y HA 0.595 5.144 4.550 -0.001 0.000 0.343 36 Y C -0.394 174.794 175.900 -1.186 0.000 0.973 36 Y CA -0.641 56.996 58.100 -0.771 0.000 1.064 36 Y CB 1.136 39.208 38.460 -0.648 0.000 1.207 36 Y HN 0.574 nan 8.280 nan 0.000 0.452 37 F N 2.375 122.189 119.950 -0.227 0.000 2.430 37 F HA 0.391 4.917 4.527 -0.001 0.000 0.362 37 F C -0.340 175.134 175.800 -0.544 0.000 1.103 37 F CA -0.789 56.986 58.000 -0.375 0.000 1.045 37 F CB 0.980 39.827 39.000 -0.254 0.000 1.276 37 F HN 0.372 nan 8.300 nan 0.000 0.444 38 C N 6.036 124.958 119.300 -0.630 0.000 2.285 38 C HA 0.603 5.062 4.460 -0.001 0.000 0.335 38 C C 0.390 175.082 174.990 -0.497 0.000 1.267 38 C CA -0.821 57.703 59.018 -0.823 0.000 1.762 38 C CB -0.847 26.533 27.740 -0.601 0.000 2.365 38 C HN 0.699 nan 8.230 nan 0.000 0.527 39 I N 7.205 127.477 120.570 -0.496 0.000 2.294 39 I HA 0.107 4.276 4.170 -0.001 0.000 0.295 39 I C 0.732 176.703 176.117 -0.244 0.000 1.098 39 I CA 0.044 61.150 61.300 -0.324 0.000 1.277 39 I CB 0.745 38.574 38.000 -0.284 0.000 1.434 39 I HN 0.601 nan 8.210 nan 0.000 0.498 40 V N 3.059 122.884 119.914 -0.147 0.000 1.973 40 V HA 0.092 4.212 4.120 -0.001 0.000 0.255 40 V C 1.042 177.139 176.094 0.005 0.000 1.605 40 V CA -0.424 61.870 62.300 -0.010 0.000 1.542 40 V CB -0.547 31.352 31.823 0.127 0.000 1.504 40 V HN 0.783 nan 8.190 nan 0.000 0.505 41 D N 1.774 122.140 120.400 -0.057 0.000 2.310 41 D HA -0.224 4.416 4.640 -0.001 0.000 0.212 41 D C 1.621 177.895 176.300 -0.043 0.000 0.965 41 D CA 1.184 55.152 54.000 -0.054 0.000 0.879 41 D CB 0.005 40.761 40.800 -0.073 0.000 0.921 41 D HN 0.660 nan 8.370 nan 0.000 0.510 42 Q N -0.881 118.893 119.800 -0.044 0.000 2.269 42 Q HA -0.038 4.302 4.340 -0.001 0.000 0.201 42 Q C 1.477 177.408 176.000 -0.116 0.000 0.946 42 Q CA 0.700 56.453 55.803 -0.084 0.000 0.877 42 Q CB -0.094 28.581 28.738 -0.106 0.000 0.963 42 Q HN 0.526 nan 8.270 nan 0.000 0.472 43 H N -0.430 118.614 119.070 -0.044 0.000 2.502 43 H HA 0.083 4.639 4.556 -0.001 0.000 0.283 43 H C 1.832 177.096 175.328 -0.106 0.000 1.015 43 H CA 0.913 56.918 56.048 -0.071 0.000 1.298 43 H CB 0.280 29.991 29.762 -0.085 0.000 1.411 43 H HN 0.263 nan 8.280 nan 0.000 0.556 44 A N 0.881 123.715 122.820 0.023 0.000 2.014 44 A HA -0.055 4.265 4.320 -0.001 0.000 0.218 44 A C 1.945 179.506 177.584 -0.038 0.000 1.163 44 A CA 1.039 53.064 52.037 -0.020 0.000 0.652 44 A CB -0.674 18.307 19.000 -0.030 0.000 0.808 44 A HN 0.535 nan 8.150 nan 0.000 0.449 45 I N -1.769 118.771 120.570 -0.051 0.000 3.564 45 I HA 0.026 4.196 4.170 -0.001 0.000 0.294 45 I C 1.700 177.787 176.117 -0.050 0.000 1.289 45 I CA 1.129 62.387 61.300 -0.069 0.000 1.325 45 I CB -0.626 37.321 38.000 -0.088 0.000 1.039 45 I HN 0.202 nan 8.210 nan 0.000 0.474 46 T N -0.366 114.169 114.554 -0.031 0.000 3.215 46 T HA 0.248 4.597 4.350 -0.001 0.000 0.254 46 T C 0.543 175.253 174.700 0.018 0.000 1.149 46 T CA 0.262 62.361 62.100 -0.001 0.000 1.042 46 T CB -0.903 67.963 68.868 -0.002 0.000 0.966 46 T HN 0.318 nan 8.240 nan 0.000 0.534 47 V N -4.664 115.257 119.914 0.013 0.000 3.181 47 V HA 0.564 4.684 4.120 -0.001 0.000 0.308 47 V C -0.536 175.607 176.094 0.081 0.000 1.214 47 V CA -2.163 60.178 62.300 0.070 0.000 1.053 47 V CB 1.369 33.227 31.823 0.059 0.000 1.069 47 V HN 0.339 nan 8.190 nan 0.000 0.441 48 W N 2.266 123.567 121.300 0.001 0.000 2.251 48 W HA 0.384 5.043 4.660 -0.001 0.000 0.327 48 W C -0.742 175.779 176.519 0.003 0.000 1.361 48 W CA 0.593 57.941 57.345 0.004 0.000 1.234 48 W CB 1.055 30.520 29.460 0.007 0.000 1.212 48 W HN 0.715 nan 8.180 nan 0.000 0.557 49 Q N 3.783 123.447 119.800 -0.227 0.000 2.372 49 Q HA 0.081 4.420 4.340 -0.001 0.000 0.273 49 Q C -1.151 174.814 176.000 -0.059 0.000 1.078 49 Q CA -0.856 54.917 55.803 -0.050 0.000 0.806 49 Q CB 2.184 30.873 28.738 -0.082 0.000 1.332 49 Q HN 0.414 nan 8.270 nan 0.000 0.435 50 D N 2.799 123.257 120.400 0.097 0.000 2.358 50 D HA 0.122 4.762 4.640 -0.001 0.000 0.258 50 D C -1.569 174.760 176.300 0.048 0.000 1.223 50 D CA -1.650 52.408 54.000 0.096 0.000 0.886 50 D CB 1.150 42.037 40.800 0.146 0.000 1.120 50 D HN 0.098 nan 8.370 nan 0.000 0.482 51 P HA -0.184 nan 4.420 nan 0.000 0.218 51 P C 1.018 178.349 177.300 0.052 0.000 1.146 51 P CA 1.054 64.159 63.100 0.008 0.000 0.813 51 P CB 0.095 31.797 31.700 0.004 0.000 0.778 52 H N -0.401 118.671 119.070 0.003 0.000 2.343 52 H HA -0.019 4.536 4.556 -0.001 0.000 0.303 52 H C 1.819 177.156 175.328 0.015 0.000 1.068 52 H CA 1.020 57.074 56.048 0.011 0.000 1.359 52 H CB 0.112 29.886 29.762 0.021 0.000 1.402 52 H HN -0.036 nan 8.280 nan 0.000 0.515 53 E N 0.899 121.151 120.200 0.087 0.000 2.085 53 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 53 E C 2.410 178.994 176.600 -0.026 0.000 0.994 53 E CA 0.663 57.083 56.400 0.034 0.000 0.801 53 E CB -0.282 29.469 29.700 0.085 0.000 0.743 53 E HN 0.352 nan 8.360 nan 0.000 0.453 54 L N 1.039 122.249 121.223 -0.022 0.000 1.988 54 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 54 L C 2.469 179.296 176.870 -0.072 0.000 1.071 54 L CA 1.817 56.632 54.840 -0.042 0.000 0.744 54 L CB -0.537 41.497 42.059 -0.041 0.000 0.893 54 L HN -0.099 nan 8.230 nan 0.000 0.433 55 R N -0.432 120.016 120.500 -0.086 0.000 2.170 55 R HA -0.213 4.127 4.340 -0.001 0.000 0.242 55 R C 2.371 178.588 176.300 -0.138 0.000 1.145 55 R CA 1.950 57.987 56.100 -0.104 0.000 0.984 55 R CB -0.495 29.744 30.300 -0.101 0.000 0.869 55 R HN 0.743 nan 8.270 nan 0.000 0.455 56 Q N -0.352 119.335 119.800 -0.187 0.000 2.165 56 Q HA -0.042 4.297 4.340 -0.001 0.000 0.197 56 Q C 1.101 177.051 176.000 -0.084 0.000 0.952 56 Q CA 1.309 57.006 55.803 -0.178 0.000 0.848 56 Q CB -0.030 28.539 28.738 -0.282 0.000 0.931 56 Q HN 0.527 nan 8.270 nan 0.000 0.470 57 N N 0.270 118.933 118.700 -0.063 0.000 2.520 57 N HA -0.014 4.725 4.740 -0.001 0.000 0.185 57 N C 1.757 177.237 175.510 -0.051 0.000 1.068 57 N CA 0.294 53.325 53.050 -0.032 0.000 0.911 57 N CB 0.169 38.643 38.487 -0.022 0.000 0.961 57 N HN 0.295 nan 8.380 nan 0.000 0.446 58 I N 0.588 121.114 120.570 -0.073 0.000 2.339 58 I HA -0.138 4.032 4.170 -0.001 0.000 0.245 58 I C 2.487 178.543 176.117 -0.102 0.000 1.096 58 I CA 0.542 61.785 61.300 -0.094 0.000 1.408 58 I CB -0.026 37.918 38.000 -0.093 0.000 1.092 58 I HN 0.066 nan 8.210 nan 0.000 0.423 59 R N 0.570 121.016 120.500 -0.091 0.000 2.091 59 R HA -0.218 4.121 4.340 -0.001 0.000 0.238 59 R C 2.413 178.640 176.300 -0.121 0.000 1.136 59 R CA 1.606 57.647 56.100 -0.098 0.000 0.959 59 R CB -0.325 29.929 30.300 -0.077 0.000 0.856 59 R HN 0.315 nan 8.270 nan 0.000 0.437 60 R N 0.480 120.935 120.500 -0.074 0.000 2.115 60 R HA -0.109 4.231 4.340 -0.001 0.000 0.226 60 R C 2.148 178.453 176.300 0.009 0.000 1.100 60 R CA 0.937 57.024 56.100 -0.022 0.000 0.980 60 R CB -0.151 30.214 30.300 0.108 0.000 0.875 60 R HN 0.117 nan 8.270 nan 0.000 0.445 61 L N 0.733 121.937 121.223 -0.031 0.000 2.072 61 L HA 0.084 4.423 4.340 -0.001 0.000 0.205 61 L C 2.364 179.180 176.870 -0.090 0.000 1.079 61 L CA 1.885 56.706 54.840 -0.032 0.000 0.752 61 L CB -0.521 41.465 42.059 -0.121 0.000 0.906 61 L HN 0.243 nan 8.230 nan 0.000 0.436 62 A N -0.310 122.404 122.820 -0.176 0.000 1.892 62 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 62 A C 2.334 179.755 177.584 -0.271 0.000 1.188 62 A CA 1.988 53.886 52.037 -0.231 0.000 0.631 62 A CB -1.212 17.654 19.000 -0.224 0.000 0.822 62 A HN 0.525 nan 8.150 nan 0.000 0.447 63 A N -1.445 121.199 122.820 -0.293 0.000 2.209 63 A HA 0.292 4.612 4.320 -0.001 0.000 0.212 63 A C 2.009 179.453 177.584 -0.233 0.000 1.158 63 A CA 0.969 52.760 52.037 -0.410 0.000 0.742 63 A CB -0.356 18.355 19.000 -0.481 0.000 0.790 63 A HN 0.472 nan 8.150 nan 0.000 0.472 64 L N -2.612 118.604 121.223 -0.010 0.000 2.145 64 L HA 0.000 4.340 4.340 -0.001 0.000 0.201 64 L C 2.294 179.206 176.870 0.070 0.000 1.075 64 L CA 0.715 55.653 54.840 0.163 0.000 0.773 64 L CB -0.416 41.795 42.059 0.253 0.000 0.936 64 L HN 0.387 nan 8.230 nan 0.000 0.451 65 Y N 0.302 120.517 120.300 -0.140 0.000 2.151 65 Y HA -0.304 4.246 4.550 -0.001 0.000 0.284 65 Y C 2.386 178.135 175.900 -0.251 0.000 1.166 65 Y CA 1.509 59.485 58.100 -0.205 0.000 1.163 65 Y CB -0.499 37.789 38.460 -0.287 0.000 0.974 65 Y HN 0.072 nan 8.280 nan 0.000 0.511 66 L N -1.371 119.722 121.223 -0.216 0.000 2.005 66 L HA -0.240 4.099 4.340 -0.001 0.000 0.207 66 L C 2.706 179.516 176.870 -0.100 0.000 1.072 66 L CA 1.085 55.718 54.840 -0.345 0.000 0.744 66 L CB -1.038 40.418 42.059 -1.005 0.000 0.895 66 L HN 0.218 nan 8.230 nan 0.000 0.433 67 A N 0.111 122.905 122.820 -0.043 0.000 1.881 67 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 67 A C 2.213 179.864 177.584 0.112 0.000 1.215 67 A CA 2.491 54.636 52.037 0.179 0.000 0.648 67 A CB -1.249 17.882 19.000 0.218 0.000 0.832 67 A HN 0.237 nan 8.150 nan 0.000 0.455 68 V N -1.040 118.899 119.914 0.041 0.000 2.636 68 V HA -0.013 4.106 4.120 -0.001 0.000 0.258 68 V C 1.842 177.967 176.094 0.050 0.000 1.092 68 V CA 1.857 64.189 62.300 0.053 0.000 1.110 68 V CB -1.285 30.540 31.823 0.004 0.000 0.685 68 V HN 1.518 nan 8.190 nan 0.000 0.481 69 G N -0.886 107.924 108.800 0.017 0.000 2.151 69 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.140 69 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.140 69 G C -0.189 174.685 174.900 -0.043 0.000 1.020 69 G CA -0.471 44.645 45.100 0.026 0.000 0.688 69 G HN 0.234 nan 8.290 nan 0.000 0.500 70 I N 2.046 122.541 120.570 -0.125 0.000 2.505 70 I HA 0.257 4.426 4.170 -0.001 0.000 0.287 70 I C 0.203 176.246 176.117 -0.124 0.000 1.104 70 I CA -0.874 60.302 61.300 -0.206 0.000 1.387 70 I CB 0.829 38.611 38.000 -0.363 0.000 1.404 70 I HN 0.225 nan 8.210 nan 0.000 0.528 71 D N 9.783 130.130 120.400 -0.088 0.000 2.313 71 D HA 0.291 4.931 4.640 -0.001 0.000 0.239 71 D C -1.549 174.729 176.300 -0.036 0.000 1.142 71 D CA -1.704 52.278 54.000 -0.029 0.000 0.847 71 D CB 1.516 42.320 40.800 0.007 0.000 1.082 71 D HN 0.248 nan 8.370 nan 0.000 0.480 72 P HA -0.109 nan 4.420 nan 0.000 0.228 72 P C 0.900 178.190 177.300 -0.017 0.000 1.151 72 P CA 0.923 64.005 63.100 -0.030 0.000 0.770 72 P CB 0.064 31.745 31.700 -0.031 0.000 0.786 73 T N -4.105 110.449 114.554 -0.000 0.000 3.009 73 T HA 0.025 4.374 4.350 -0.001 0.000 0.258 73 T C 1.897 176.590 174.700 -0.013 0.000 1.063 73 T CA 0.660 62.761 62.100 0.001 0.000 1.139 73 T CB -0.419 68.463 68.868 0.023 0.000 0.890 73 T HN -0.049 nan 8.240 nan 0.000 0.471 74 Q N 1.363 121.153 119.800 -0.015 0.000 2.204 74 Q HA 0.543 4.882 4.340 -0.001 0.000 0.198 74 Q C 0.995 176.952 176.000 -0.072 0.000 0.946 74 Q CA 0.829 56.611 55.803 -0.034 0.000 0.859 74 Q CB 0.003 28.710 28.738 -0.052 0.000 0.946 74 Q HN 0.750 nan 8.270 nan 0.000 0.474 75 A N -0.788 121.996 122.820 -0.059 0.000 2.347 75 A HA 0.748 5.067 4.320 -0.001 0.000 0.301 75 A C -0.781 176.751 177.584 -0.088 0.000 1.163 75 A CA -0.596 51.407 52.037 -0.057 0.000 0.860 75 A CB 1.207 20.308 19.000 0.169 0.000 1.367 75 A HN 0.063 nan 8.150 nan 0.000 0.461 76 T N 1.260 115.726 114.554 -0.148 0.000 2.842 76 T HA 0.494 4.843 4.350 -0.001 0.000 0.308 76 T C -0.931 173.869 174.700 0.167 0.000 1.041 76 T CA -0.048 61.978 62.100 -0.122 0.000 0.964 76 T CB 0.453 69.060 68.868 -0.434 0.000 0.972 76 T HN 0.551 nan 8.240 nan 0.000 0.460 77 L N 6.036 127.377 121.223 0.196 0.000 2.305 77 L HA 0.848 5.187 4.340 -0.001 0.000 0.284 77 L C -1.174 175.873 176.870 0.295 0.000 1.013 77 L CA -0.562 54.409 54.840 0.219 0.000 0.819 77 L CB 0.250 42.322 42.059 0.022 0.000 1.227 77 L HN 0.627 nan 8.230 nan 0.000 0.417 78 F N 3.479 123.390 119.950 -0.066 0.000 3.016 78 F HA 0.700 5.226 4.527 -0.001 0.000 0.324 78 F C -1.493 174.259 175.800 -0.080 0.000 1.196 78 F CA -1.651 56.313 58.000 -0.060 0.000 0.929 78 F CB 0.787 39.778 39.000 -0.014 0.000 1.440 78 F HN 0.145 nan 8.300 nan 0.000 0.505 79 I N 1.824 122.344 120.570 -0.083 0.000 2.389 79 I HA 0.278 4.447 4.170 -0.001 0.000 0.288 79 I C 0.992 177.021 176.117 -0.147 0.000 0.999 79 I CA -0.579 60.607 61.300 -0.190 0.000 1.129 79 I CB 1.823 39.775 38.000 -0.081 0.000 1.288 79 I HN 0.839 nan 8.210 nan 0.000 0.444 80 Q N 3.219 122.832 119.800 -0.312 0.000 2.082 80 Q HA -0.290 4.049 4.340 -0.001 0.000 0.211 80 Q C 2.143 178.034 176.000 -0.183 0.000 1.002 80 Q CA 2.952 58.552 55.803 -0.337 0.000 0.868 80 Q CB 0.082 28.671 28.738 -0.247 0.000 0.931 80 Q HN 0.871 nan 8.270 nan 0.000 0.414 81 S N -0.716 114.926 115.700 -0.097 0.000 2.419 81 S HA -0.188 4.281 4.470 -0.001 0.000 0.233 81 S C 1.568 176.169 174.600 0.001 0.000 1.016 81 S CA 1.503 59.678 58.200 -0.042 0.000 0.974 81 S CB -0.195 62.980 63.200 -0.043 0.000 0.786 81 S HN 0.441 nan 8.310 nan 0.000 0.492 82 E N 0.208 120.423 120.200 0.025 0.000 2.358 82 E HA 0.083 4.432 4.350 -0.001 0.000 0.195 82 E C -0.488 176.172 176.600 0.100 0.000 1.010 82 E CA 0.276 56.713 56.400 0.062 0.000 0.856 82 E CB 0.296 30.042 29.700 0.078 0.000 0.795 82 E HN 0.455 nan 8.360 nan 0.000 0.504 83 V N 2.343 122.339 119.914 0.137 0.000 2.350 83 V HA 0.141 4.260 4.120 -0.001 0.000 0.276 83 V C -1.797 174.391 176.094 0.156 0.000 1.028 83 V CA -1.115 61.288 62.300 0.172 0.000 0.860 83 V CB 1.222 33.234 31.823 0.315 0.000 0.990 83 V HN 0.061 nan 8.190 nan 0.000 0.453 84 P HA 0.147 nan 4.420 nan 0.000 0.255 84 P C 0.809 178.167 177.300 0.097 0.000 1.248 84 P CA 0.275 63.427 63.100 0.086 0.000 0.807 84 P CB 0.685 32.414 31.700 0.049 0.000 1.150 85 A N -1.218 121.681 122.820 0.131 0.000 2.275 85 A HA 0.044 4.364 4.320 -0.001 0.000 0.212 85 A C 1.480 179.089 177.584 0.042 0.000 1.201 85 A CA 0.347 52.422 52.037 0.064 0.000 0.843 85 A CB -1.017 17.989 19.000 0.009 0.000 0.873 85 A HN 0.099 nan 8.150 nan 0.000 0.492 86 H N -0.691 118.384 119.070 0.009 0.000 2.415 86 H HA 0.210 4.765 4.556 -0.001 0.000 0.297 86 H C 2.365 177.692 175.328 -0.002 0.000 1.048 86 H CA 1.500 57.549 56.048 0.002 0.000 1.365 86 H CB 0.129 29.925 29.762 0.056 0.000 1.421 86 H HN 0.472 nan 8.280 nan 0.000 0.533 87 A N 0.316 123.215 122.820 0.131 0.000 1.970 87 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 87 A C 2.090 179.732 177.584 0.096 0.000 1.170 87 A CA 1.037 53.125 52.037 0.084 0.000 0.645 87 A CB -0.219 18.810 19.000 0.049 0.000 0.816 87 A HN 0.404 nan 8.150 nan 0.000 0.447 88 Q N -0.631 119.215 119.800 0.076 0.000 2.050 88 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 88 Q C 2.301 178.357 176.000 0.093 0.000 0.980 88 Q CA 1.502 57.358 55.803 0.088 0.000 0.840 88 Q CB -0.295 28.471 28.738 0.047 0.000 0.898 88 Q HN 0.668 nan 8.270 nan 0.000 0.424 89 A N 0.294 123.123 122.820 0.015 0.000 2.067 89 A HA 0.118 4.437 4.320 -0.001 0.000 0.217 89 A C 2.096 179.665 177.584 -0.026 0.000 1.156 89 A CA 1.045 53.061 52.037 -0.035 0.000 0.683 89 A CB -0.282 18.630 19.000 -0.147 0.000 0.808 89 A HN 0.365 nan 8.150 nan 0.000 0.455 90 A N -0.717 122.114 122.820 0.017 0.000 1.897 90 A HA 0.035 4.355 4.320 -0.001 0.000 0.215 90 A C 1.350 178.997 177.584 0.106 0.000 1.181 90 A CA 0.354 52.411 52.037 0.033 0.000 0.620 90 A CB -0.628 18.403 19.000 0.052 0.000 0.821 90 A HN 0.772 nan 8.150 nan 0.000 0.443 94 Q N 0.058 119.728 119.800 -0.216 0.000 2.234 94 Q HA -0.193 4.146 4.340 -0.001 0.000 0.206 94 Q C 1.828 177.634 176.000 -0.324 0.000 0.980 94 Q CA 1.908 57.562 55.803 -0.248 0.000 0.869 94 Q CB -0.103 28.488 28.738 -0.246 0.000 0.912 94 Q HN 0.585 nan 8.270 nan 0.000 0.436 95 C N -0.184 118.861 119.300 -0.426 0.000 2.576 95 C HA 0.114 4.574 4.460 -0.001 0.000 0.267 95 C C 2.131 177.006 174.990 -0.191 0.000 1.364 95 C CA 0.047 58.848 59.018 -0.363 0.000 1.723 95 C CB -0.886 26.586 27.740 -0.445 0.000 1.778 95 C HN 0.600 nan 8.230 nan 0.000 0.572 96 I N -3.951 116.509 120.570 -0.184 0.000 4.774 96 I HA 0.293 4.462 4.170 -0.001 0.000 0.330 96 I C 0.536 176.431 176.117 -0.370 0.000 1.287 96 I CA 0.189 61.373 61.300 -0.192 0.000 1.311 96 I CB -0.146 37.809 38.000 -0.074 0.000 1.315 96 I HN -0.113 nan 8.210 nan 0.000 0.459 97 V N 2.447 122.191 119.914 -0.283 0.000 3.032 97 V HA 0.036 4.155 4.120 -0.001 0.000 0.307 97 V C -0.592 175.348 176.094 -0.256 0.000 1.097 97 V CA 0.568 62.688 62.300 -0.300 0.000 1.191 97 V CB 0.381 32.107 31.823 -0.162 0.000 0.964 97 V HN 0.266 nan 8.190 nan 0.000 0.494 98 Y N 5.030 125.305 120.300 -0.041 0.000 2.361 98 Y HA 0.447 4.996 4.550 -0.001 0.000 0.332 98 Y C 1.208 177.087 175.900 -0.034 0.000 1.101 98 Y CA -1.355 56.723 58.100 -0.036 0.000 1.137 98 Y CB 1.195 39.638 38.460 -0.029 0.000 1.207 98 Y HN 0.474 nan 8.280 nan 0.000 0.463 99 I N 0.417 121.079 120.570 0.154 0.000 2.264 99 I HA -0.220 3.949 4.170 -0.001 0.000 0.248 99 I C 2.127 178.281 176.117 0.062 0.000 1.111 99 I CA 1.622 62.967 61.300 0.074 0.000 1.382 99 I CB -1.342 36.688 38.000 0.050 0.000 1.060 99 I HN 0.836 nan 8.210 nan 0.000 0.418 100 G N 2.271 111.114 108.800 0.070 0.000 2.586 100 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.218 100 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.218 100 G C 1.489 176.420 174.900 0.052 0.000 1.216 100 G CA 1.250 46.377 45.100 0.045 0.000 0.786 100 G HN 0.656 nan 8.290 nan 0.000 0.583 101 E N 0.444 120.697 120.200 0.088 0.000 2.208 101 E HA 0.062 4.411 4.350 -0.001 0.000 0.193 101 E C 2.533 179.138 176.600 0.008 0.000 0.988 101 E CA 0.223 56.652 56.400 0.048 0.000 0.828 101 E CB -0.235 29.499 29.700 0.057 0.000 0.763 101 E HN 0.422 nan 8.360 nan 0.000 0.478 102 L N 1.109 122.338 121.223 0.011 0.000 2.046 102 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 102 L C 2.028 178.892 176.870 -0.010 0.000 1.077 102 L CA 1.405 56.235 54.840 -0.017 0.000 0.747 102 L CB -0.236 41.818 42.059 -0.009 0.000 0.896 102 L HN 0.130 nan 8.230 nan 0.000 0.432 103 E N -0.989 119.215 120.200 0.008 0.000 2.502 103 E HA 0.004 4.354 4.350 -0.001 0.000 0.194 103 E C 0.835 177.439 176.600 0.006 0.000 1.062 103 E CA -0.108 56.298 56.400 0.011 0.000 0.867 103 E CB 0.415 30.125 29.700 0.016 0.000 0.888 103 E HN 0.254 nan 8.360 nan 0.000 0.510 119 S N 3.599 119.348 115.700 0.081 0.000 2.525 119 S HA 0.430 4.899 4.470 -0.001 0.000 0.285 119 S C 1.588 176.238 174.600 0.082 0.000 1.283 119 S CA 0.361 58.608 58.200 0.077 0.000 1.072 119 S CB 1.455 64.703 63.200 0.078 0.000 0.867 119 S HN 1.843 nan 8.310 nan 0.000 0.492 120 A N 4.834 127.698 122.820 0.073 0.000 2.139 120 A HA 0.027 4.346 4.320 -0.001 0.000 0.221 120 A C 2.149 179.793 177.584 0.100 0.000 1.159 120 A CA 1.782 53.866 52.037 0.079 0.000 0.662 120 A CB -1.426 17.615 19.000 0.069 0.000 0.796 120 A HN 1.165 nan 8.150 nan 0.000 0.463 121 G N -0.477 108.384 108.800 0.102 0.000 2.432 121 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.219 121 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.219 121 G C 1.269 176.315 174.900 0.245 0.000 1.135 121 G CA 0.912 46.092 45.100 0.134 0.000 0.767 121 G HN 0.365 nan 8.290 nan 0.000 0.550 122 L N -0.065 121.286 121.223 0.212 0.000 2.131 122 L HA 0.065 4.404 4.340 -0.001 0.000 0.210 122 L C 2.581 179.652 176.870 0.336 0.000 1.092 122 L CA 1.171 56.186 54.840 0.290 0.000 0.759 122 L CB -0.781 41.385 42.059 0.178 0.000 0.903 122 L HN 0.327 nan 8.230 nan 0.000 0.435 123 L N -1.168 120.163 121.223 0.180 0.000 2.354 123 L HA 0.003 4.342 4.340 -0.001 0.000 0.212 123 L C 1.997 178.858 176.870 -0.016 0.000 1.091 123 L CA 1.359 56.243 54.840 0.074 0.000 0.828 123 L CB -0.198 41.899 42.059 0.063 0.000 0.973 123 L HN 0.335 nan 8.230 nan 0.000 0.461 124 T N -3.748 110.826 114.554 0.034 0.000 3.092 124 T HA 0.032 4.382 4.350 -0.001 0.000 0.258 124 T C 1.526 176.217 174.700 -0.015 0.000 1.031 124 T CA 0.272 62.369 62.100 -0.005 0.000 0.925 124 T CB -0.621 68.281 68.868 0.056 0.000 1.036 124 T HN 0.495 nan 8.240 nan 0.000 0.544 125 Y N 1.263 121.594 120.300 0.053 0.000 2.373 125 Y HA 0.317 4.867 4.550 -0.001 0.000 0.293 125 Y C -1.156 174.797 175.900 0.089 0.000 1.129 125 Y CA -0.365 57.763 58.100 0.046 0.000 1.226 125 Y CB -1.853 36.661 38.460 0.091 0.000 1.000 125 Y HN 0.192 nan 8.280 nan 0.000 0.549 126 P HA -0.117 nan 4.420 nan 0.000 0.216 126 P C -1.324 175.931 177.300 -0.075 0.000 1.150 126 P CA 2.094 65.025 63.100 -0.281 0.000 0.843 126 P CB -0.991 30.539 31.700 -0.283 0.000 0.787 127 P HA -0.037 nan 4.420 nan 0.000 0.220 127 P C 0.822 178.102 177.300 -0.033 0.000 1.152 127 P CA 0.582 63.644 63.100 -0.064 0.000 0.812 127 P CB -0.176 31.488 31.700 -0.060 0.000 0.792 131 A N 0.477 123.139 122.820 -0.262 0.000 1.975 131 A HA 0.111 4.431 4.320 -0.001 0.000 0.215 131 A C 1.431 178.714 177.584 -0.501 0.000 1.170 131 A CA 1.731 53.547 52.037 -0.369 0.000 0.656 131 A CB -0.469 18.372 19.000 -0.266 0.000 0.821 131 A HN 0.362 nan 8.150 nan 0.000 0.449 132 D N 0.373 120.560 120.400 -0.354 0.000 2.200 132 D HA -0.213 4.426 4.640 -0.001 0.000 0.192 132 D C 1.627 177.285 176.300 -1.070 0.000 1.008 132 D CA 1.706 55.431 54.000 -0.458 0.000 0.872 132 D CB -0.215 40.523 40.800 -0.103 0.000 0.923 132 D HN 0.564 nan 8.370 nan 0.000 0.447 133 I N -0.579 119.523 120.570 -0.780 0.000 2.927 133 I HA -0.039 4.130 4.170 -0.001 0.000 0.268 133 I C 1.985 177.810 176.117 -0.487 0.000 1.153 133 I CA 0.212 61.090 61.300 -0.702 0.000 1.459 133 I CB 0.274 38.048 38.000 -0.376 0.000 1.149 133 I HN -0.094 nan 8.210 nan 0.000 0.443 134 L N 0.281 121.188 121.223 -0.528 0.000 2.558 134 L HA 0.027 4.366 4.340 -0.001 0.000 0.225 134 L C 2.150 178.757 176.870 -0.437 0.000 1.128 134 L CA 0.301 54.816 54.840 -0.542 0.000 0.868 134 L CB -0.066 41.401 42.059 -0.988 0.000 1.006 134 L HN 0.272 nan 8.230 nan 0.000 0.454 135 L N -1.022 119.850 121.223 -0.586 0.000 2.275 135 L HA -0.164 4.175 4.340 -0.001 0.000 0.215 135 L C 1.092 177.540 176.870 -0.705 0.000 1.119 135 L CA 1.234 55.648 54.840 -0.709 0.000 0.790 135 L CB -0.018 41.377 42.059 -1.107 0.000 0.919 135 L HN 0.323 nan 8.230 nan 0.000 0.443 136 Y N -1.780 118.362 120.300 -0.264 0.000 2.682 136 Y HA 0.202 4.751 4.550 -0.001 0.000 0.251 136 Y C 0.757 176.600 175.900 -0.094 0.000 1.172 136 Y CA -0.908 57.052 58.100 -0.233 0.000 1.186 136 Y CB -0.421 37.752 38.460 -0.477 0.000 1.216 136 Y HN 0.081 nan 8.280 nan 0.000 0.540 137 N N 0.379 119.091 118.700 0.020 0.000 2.708 137 N HA -0.204 4.535 4.740 -0.001 0.000 0.249 137 N C 0.097 175.649 175.510 0.070 0.000 1.097 137 N CA 1.025 54.107 53.050 0.053 0.000 0.710 137 N CB -0.558 37.972 38.487 0.072 0.000 1.032 137 N HN 0.397 nan 8.380 nan 0.000 0.551 138 T N -2.416 112.173 114.554 0.059 0.000 2.928 138 T HA 0.003 4.352 4.350 -0.001 0.000 0.305 138 T C 0.918 175.656 174.700 0.063 0.000 1.035 138 T CA 0.073 62.230 62.100 0.096 0.000 1.145 138 T CB 0.746 69.701 68.868 0.144 0.000 0.963 138 T HN 0.070 nan 8.240 nan 0.000 0.545 139 D N 2.929 123.378 120.400 0.081 0.000 2.197 139 D HA 0.154 4.794 4.640 -0.001 0.000 0.212 139 D C 0.524 176.853 176.300 0.048 0.000 0.963 139 D CA 0.877 54.917 54.000 0.067 0.000 0.864 139 D CB 0.342 41.198 40.800 0.092 0.000 1.009 139 D HN 0.532 nan 8.370 nan 0.000 0.479 140 I N 0.629 121.223 120.570 0.040 0.000 2.569 140 I HA 0.180 4.350 4.170 -0.001 0.000 0.296 140 I C -0.741 175.395 176.117 0.033 0.000 1.028 140 I CA -0.742 60.567 61.300 0.016 0.000 1.082 140 I CB 2.953 40.929 38.000 -0.040 0.000 1.264 140 I HN -0.363 nan 8.210 nan 0.000 0.429 141 V N 6.429 126.367 119.914 0.041 0.000 2.376 141 V HA 0.338 4.458 4.120 -0.001 0.000 0.287 141 V C -2.255 173.880 176.094 0.069 0.000 1.015 141 V CA -1.388 60.955 62.300 0.071 0.000 0.834 141 V CB 1.570 33.437 31.823 0.073 0.000 1.001 141 V HN 0.556 nan 8.190 nan 0.000 0.428 142 P HA 0.152 nan 4.420 nan 0.000 0.230 142 P C -0.344 177.017 177.300 0.102 0.000 1.791 142 P CA 0.264 63.436 63.100 0.120 0.000 1.020 142 P CB 0.369 32.229 31.700 0.267 0.000 1.977 143 V N -0.978 118.978 119.914 0.070 0.000 3.074 143 V HA 0.949 5.068 4.120 -0.001 0.000 0.314 143 V C 0.370 176.490 176.094 0.043 0.000 1.117 143 V CA -0.751 61.585 62.300 0.059 0.000 1.014 143 V CB 1.745 33.608 31.823 0.067 0.000 1.057 143 V HN 0.260 nan 8.190 nan 0.000 0.438 144 G N 0.260 109.083 108.800 0.039 0.000 2.630 144 G HA2 0.333 4.292 3.960 -0.001 0.000 0.223 144 G HA3 0.333 4.292 3.960 -0.001 0.000 0.223 144 G C 0.322 175.242 174.900 0.034 0.000 1.434 144 G CA 0.346 45.463 45.100 0.028 0.000 1.057 144 G HN 1.055 nan 8.290 nan 0.000 0.570 145 E N -0.071 120.146 120.200 0.027 0.000 2.489 145 E HA -0.007 4.342 4.350 -0.001 0.000 0.193 145 E C 0.295 176.912 176.600 0.028 0.000 1.057 145 E CA 0.811 57.225 56.400 0.024 0.000 0.866 145 E CB 0.058 29.767 29.700 0.015 0.000 0.916 145 E HN 0.528 nan 8.360 nan 0.000 0.500 146 D N -0.558 119.869 120.400 0.046 0.000 2.502 146 D HA -0.045 4.595 4.640 -0.001 0.000 0.232 146 D C 1.071 177.442 176.300 0.118 0.000 1.137 146 D CA -0.177 53.857 54.000 0.056 0.000 0.827 146 D CB -0.028 40.803 40.800 0.052 0.000 1.141 146 D HN 0.073 nan 8.370 nan 0.000 0.517 147 Q N 1.084 120.976 119.800 0.153 0.000 2.280 147 Q HA 0.080 4.420 4.340 -0.001 0.000 0.202 147 Q C 1.701 177.818 176.000 0.195 0.000 0.903 147 Q CA 0.181 56.166 55.803 0.303 0.000 0.948 147 Q CB 1.010 29.864 28.738 0.193 0.000 1.058 147 Q HN 0.524 nan 8.270 nan 0.000 0.493 148 K N 0.067 120.511 120.400 0.072 0.000 2.098 148 K HA -0.056 4.263 4.320 -0.001 0.000 0.203 148 K C 1.828 178.423 176.600 -0.009 0.000 1.051 148 K CA 0.686 56.993 56.287 0.033 0.000 0.957 148 K CB 0.079 32.589 32.500 0.017 0.000 0.738 148 K HN -0.035 nan 8.250 nan 0.000 0.447 149 Q N -0.031 119.721 119.800 -0.081 0.000 2.152 149 Q HA -0.217 4.122 4.340 -0.001 0.000 0.206 149 Q C 1.845 177.759 176.000 -0.143 0.000 0.985 149 Q CA 1.667 57.386 55.803 -0.140 0.000 0.863 149 Q CB -0.071 28.549 28.738 -0.197 0.000 0.904 149 Q HN 0.561 nan 8.270 nan 0.000 0.422 150 H N 0.358 119.431 119.070 0.006 0.000 2.253 150 H HA -0.188 4.367 4.556 -0.001 0.000 0.296 150 H C 2.277 177.593 175.328 -0.020 0.000 1.067 150 H CA 1.592 57.638 56.048 -0.004 0.000 1.245 150 H CB -0.517 29.261 29.762 0.026 0.000 1.364 150 H HN 0.253 nan 8.280 nan 0.000 0.494 151 I N 1.644 122.290 120.570 0.127 0.000 2.143 151 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 151 I C 2.349 178.473 176.117 0.012 0.000 1.068 151 I CA 1.262 62.591 61.300 0.048 0.000 1.326 151 I CB -1.125 36.899 38.000 0.041 0.000 1.028 151 I HN 0.317 nan 8.210 nan 0.000 0.412 152 E N 0.484 120.689 120.200 0.008 0.000 2.065 152 E HA -0.278 4.071 4.350 -0.001 0.000 0.201 152 E C 2.267 178.857 176.600 -0.018 0.000 1.016 152 E CA 1.463 57.858 56.400 -0.008 0.000 0.818 152 E CB -0.645 29.047 29.700 -0.014 0.000 0.749 152 E HN 0.421 nan 8.360 nan 0.000 0.453 153 L N 1.252 122.465 121.223 -0.018 0.000 2.046 153 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 153 L C 2.653 179.491 176.870 -0.054 0.000 1.077 153 L CA 2.517 57.338 54.840 -0.031 0.000 0.747 153 L CB -0.855 41.190 42.059 -0.023 0.000 0.896 153 L HN 0.229 nan 8.230 nan 0.000 0.432 154 T N -2.693 111.828 114.554 -0.055 0.000 2.962 154 T HA -0.161 4.188 4.350 -0.001 0.000 0.270 154 T C 2.028 176.655 174.700 -0.122 0.000 1.088 154 T CA 1.163 63.196 62.100 -0.112 0.000 1.127 154 T CB -0.341 68.454 68.868 -0.122 0.000 0.883 154 T HN 0.433 nan 8.240 nan 0.000 0.493 155 R N 0.548 121.006 120.500 -0.071 0.000 2.093 155 R HA 0.034 4.374 4.340 -0.001 0.000 0.224 155 R C 2.062 178.340 176.300 -0.036 0.000 1.101 155 R CA 1.437 57.506 56.100 -0.051 0.000 0.979 155 R CB -0.114 30.172 30.300 -0.024 0.000 0.877 155 R HN 0.413 nan 8.270 nan 0.000 0.441 156 D N 0.543 120.921 120.400 -0.037 0.000 2.183 156 D HA -0.084 4.556 4.640 -0.001 0.000 0.203 156 D C 1.881 178.161 176.300 -0.034 0.000 0.969 156 D CA 0.777 54.761 54.000 -0.027 0.000 0.842 156 D CB 0.076 40.858 40.800 -0.029 0.000 0.957 156 D HN 0.156 nan 8.370 nan 0.000 0.484 157 L N 0.506 121.689 121.223 -0.067 0.000 2.044 157 L HA -0.087 4.253 4.340 -0.001 0.000 0.205 157 L C 2.438 179.311 176.870 0.006 0.000 1.075 157 L CA 1.018 55.818 54.840 -0.067 0.000 0.747 157 L CB -0.376 41.600 42.059 -0.138 0.000 0.903 157 L HN -0.012 nan 8.230 nan 0.000 0.435 158 A N -0.569 122.205 122.820 -0.077 0.000 1.858 158 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 158 A C 2.200 179.929 177.584 0.241 0.000 1.190 158 A CA 1.454 53.517 52.037 0.043 0.000 0.617 158 A CB -0.519 18.413 19.000 -0.114 0.000 0.827 158 A HN 0.338 nan 8.150 nan 0.000 0.443 159 E N -0.307 119.962 120.200 0.116 0.000 2.049 159 E HA -0.271 4.078 4.350 -0.001 0.000 0.198 159 E C 2.279 178.950 176.600 0.119 0.000 1.007 159 E CA 1.848 58.310 56.400 0.104 0.000 0.809 159 E CB -0.253 29.477 29.700 0.049 0.000 0.749 159 E HN 0.680 nan 8.360 nan 0.000 0.450 160 R N -0.465 120.096 120.500 0.101 0.000 2.148 160 R HA -0.104 4.235 4.340 -0.001 0.000 0.227 160 R C 2.265 178.639 176.300 0.123 0.000 1.103 160 R CA 1.194 57.336 56.100 0.069 0.000 0.983 160 R CB -0.466 29.837 30.300 0.006 0.000 0.874 160 R HN 0.191 nan 8.270 nan 0.000 0.451 161 F N 0.626 120.627 119.950 0.086 0.000 2.219 161 F HA 0.077 4.603 4.527 -0.001 0.000 0.294 161 F C 1.509 177.383 175.800 0.123 0.000 1.086 161 F CA 0.606 58.707 58.000 0.169 0.000 1.330 161 F CB -0.002 39.204 39.000 0.343 0.000 1.047 161 F HN 0.048 nan 8.300 nan 0.000 0.495 162 N N 0.933 119.923 118.700 0.483 0.000 2.381 162 N HA -0.124 4.615 4.740 -0.001 0.000 0.182 162 N C 1.299 176.873 175.510 0.107 0.000 1.025 162 N CA 0.994 54.216 53.050 0.285 0.000 0.888 162 N CB -0.186 38.423 38.487 0.203 0.000 0.965 162 N HN 0.368 nan 8.380 nan 0.000 0.438 163 K N -0.311 120.117 120.400 0.047 0.000 2.400 163 K HA 0.168 4.488 4.320 -0.001 0.000 0.194 163 K C 1.712 178.227 176.600 -0.143 0.000 1.033 163 K CA 0.072 56.339 56.287 -0.033 0.000 1.021 163 K CB 0.491 32.978 32.500 -0.023 0.000 0.808 163 K HN -0.036 nan 8.250 nan 0.000 0.505 164 R N -0.720 119.617 120.500 -0.272 0.000 2.128 164 R HA 0.067 4.406 4.340 -0.001 0.000 0.211 164 R C 0.815 176.676 176.300 -0.733 0.000 1.067 164 R CA 1.246 56.975 56.100 -0.618 0.000 1.010 164 R CB 0.372 30.075 30.300 -0.995 0.000 0.922 164 R HN 0.245 nan 8.270 nan 0.000 0.457 165 Y N -1.857 118.305 120.300 -0.230 0.000 2.441 165 Y HA 0.358 4.907 4.550 -0.001 0.000 0.266 165 Y C 0.927 176.769 175.900 -0.096 0.000 1.093 165 Y CA 0.169 58.141 58.100 -0.212 0.000 1.246 165 Y CB 1.482 39.717 38.460 -0.376 0.000 1.262 165 Y HN 0.153 nan 8.280 nan 0.000 0.518 166 G N 0.487 109.332 108.800 0.074 0.000 2.369 166 G HA2 0.048 4.007 3.960 -0.001 0.000 0.293 166 G HA3 0.048 4.007 3.960 -0.001 0.000 0.293 166 G C -1.728 173.211 174.900 0.065 0.000 1.301 166 G CA -1.153 43.980 45.100 0.055 0.000 0.913 166 G HN -0.122 nan 8.290 nan 0.000 0.540 167 E N 0.317 120.535 120.200 0.031 0.000 1.932 167 E HA 0.489 4.838 4.350 -0.001 0.000 0.259 167 E C 1.109 177.697 176.600 -0.020 0.000 1.099 167 E CA -0.182 56.233 56.400 0.024 0.000 0.970 167 E CB 0.435 30.148 29.700 0.021 0.000 1.143 167 E HN 0.379 nan 8.360 nan 0.000 0.441 168 L N 2.778 123.947 121.223 -0.091 0.000 2.642 168 L HA 0.318 4.657 4.340 -0.001 0.000 0.233 168 L C -0.413 176.262 176.870 -0.324 0.000 1.077 168 L CA 0.269 54.948 54.840 -0.269 0.000 0.879 168 L CB 0.362 42.158 42.059 -0.438 0.000 1.151 168 L HN 0.347 nan 8.230 nan 0.000 0.495 169 F N -0.329 119.580 119.950 -0.068 0.000 2.523 169 F HA 0.354 4.881 4.527 -0.001 0.000 0.329 169 F C 0.534 176.297 175.800 -0.063 0.000 1.061 169 F CA -0.967 56.962 58.000 -0.119 0.000 0.967 169 F CB 1.558 40.452 39.000 -0.176 0.000 1.218 169 F HN -0.394 nan 8.300 nan 0.000 0.480 170 T N 4.043 118.697 114.554 0.167 0.000 2.753 170 T HA 0.376 4.725 4.350 -0.001 0.000 0.297 170 T C -0.110 174.613 174.700 0.039 0.000 0.981 170 T CA -0.395 61.753 62.100 0.080 0.000 0.956 170 T CB -0.031 68.873 68.868 0.060 0.000 0.936 170 T HN 0.081 nan 8.240 nan 0.000 0.463 171 I N 8.039 128.633 120.570 0.041 0.000 2.742 171 I HA 0.151 4.320 4.170 -0.001 0.000 0.287 171 I C -1.407 174.711 176.117 0.002 0.000 1.186 171 I CA -2.451 58.855 61.300 0.011 0.000 1.417 171 I CB -0.456 37.558 38.000 0.023 0.000 1.377 171 I HN 0.407 nan 8.210 nan 0.000 0.556 172 P HA 0.472 nan 4.420 nan 0.000 0.301 172 P C -1.222 176.079 177.300 0.001 0.000 1.309 172 P CA -0.645 62.450 63.100 -0.009 0.000 0.782 172 P CB 1.506 33.186 31.700 -0.034 0.000 1.282 173 E N -1.314 118.893 120.200 0.012 0.000 2.335 173 E HA 0.605 4.954 4.350 -0.001 0.000 0.280 173 E C -1.568 175.044 176.600 0.021 0.000 0.918 173 E CA -1.212 55.198 56.400 0.016 0.000 0.765 173 E CB 1.360 31.073 29.700 0.020 0.000 1.218 173 E HN 0.361 nan 8.360 nan 0.000 0.425 174 A N 4.241 127.075 122.820 0.023 0.000 2.395 174 A HA 0.421 4.740 4.320 -0.001 0.000 0.286 174 A C -0.189 177.410 177.584 0.025 0.000 1.193 174 A CA -0.285 51.770 52.037 0.029 0.000 0.852 174 A CB 0.129 19.149 19.000 0.034 0.000 1.118 174 A HN 0.567 nan 8.150 nan 0.000 0.524 175 R N 2.951 123.465 120.500 0.024 0.000 2.548 175 R HA 0.425 4.764 4.340 -0.001 0.000 0.280 175 R C -2.015 174.294 176.300 0.015 0.000 1.061 175 R CA -0.688 55.422 56.100 0.017 0.000 0.915 175 R CB 1.346 31.654 30.300 0.014 0.000 1.210 175 R HN 0.716 nan 8.270 nan 0.000 0.442 176 I N 6.469 127.046 120.570 0.012 0.000 2.361 176 I HA 0.373 4.542 4.170 -0.001 0.000 0.282 176 I C -1.831 174.284 176.117 -0.004 0.000 1.075 176 I CA -1.774 59.530 61.300 0.007 0.000 1.205 176 I CB 0.721 38.717 38.000 -0.007 0.000 1.406 176 I HN 0.530 nan 8.210 nan 0.000 0.481 186 L N 3.659 124.913 121.223 0.052 0.000 2.007 186 L HA -0.038 4.301 4.340 -0.001 0.000 0.205 186 L C 2.687 179.572 176.870 0.025 0.000 1.073 186 L CA 1.731 56.592 54.840 0.034 0.000 0.744 186 L CB -1.102 40.971 42.059 0.022 0.000 0.898 186 L HN 0.792 nan 8.230 nan 0.000 0.435 187 V N -1.734 118.194 119.914 0.023 0.000 2.363 187 V HA -0.253 3.867 4.120 -0.001 0.000 0.254 187 V C 0.428 176.534 176.094 0.020 0.000 1.074 187 V CA 1.994 64.305 62.300 0.018 0.000 1.069 187 V CB -0.798 31.040 31.823 0.024 0.000 0.659 187 V HN 0.647 nan 8.190 nan 0.000 0.455 188 D N -1.196 119.220 120.400 0.026 0.000 2.804 188 D HA 0.356 4.995 4.640 -0.001 0.000 0.209 188 D C -3.136 173.178 176.300 0.024 0.000 1.314 188 D CA -1.473 52.540 54.000 0.022 0.000 0.894 188 D CB 1.825 42.638 40.800 0.021 0.000 1.615 188 D HN 0.016 nan 8.370 nan 0.000 0.571 189 P HA 0.204 nan 4.420 nan 0.000 0.258 189 P C 0.684 177.992 177.300 0.015 0.000 1.416 189 P CA 0.118 63.229 63.100 0.018 0.000 0.927 189 P CB 0.683 32.391 31.700 0.014 0.000 1.444 190 T N -1.598 112.965 114.554 0.015 0.000 2.809 190 T HA 0.002 4.351 4.350 -0.001 0.000 0.260 190 T C 1.123 175.832 174.700 0.015 0.000 1.039 190 T CA 1.017 63.125 62.100 0.013 0.000 1.141 190 T CB -0.068 68.807 68.868 0.012 0.000 0.869 190 T HN -0.037 nan 8.240 nan 0.000 0.437 191 K N 2.359 122.771 120.400 0.019 0.000 2.120 191 K HA 0.292 4.611 4.320 -0.001 0.000 0.245 191 K C 0.386 177.000 176.600 0.023 0.000 1.024 191 K CA -0.120 56.180 56.287 0.021 0.000 0.906 191 K CB 0.660 33.176 32.500 0.026 0.000 1.051 191 K HN 0.443 nan 8.250 nan 0.000 0.491 195 K N 0.819 120.939 120.400 -0.466 0.000 2.362 195 K HA 0.073 4.392 4.320 -0.001 0.000 0.200 195 K C 0.656 176.987 176.600 -0.449 0.000 1.046 195 K CA 1.594 57.433 56.287 -0.747 0.000 0.952 195 K CB -0.216 32.048 32.500 -0.393 0.000 0.753 195 K HN 0.263 nan 8.250 nan 0.000 0.466 196 S N 1.317 116.887 115.700 -0.217 0.000 2.561 196 S HA 0.074 4.543 4.470 -0.001 0.000 0.245 196 S C -0.490 174.101 174.600 -0.015 0.000 1.001 196 S CA -0.590 57.563 58.200 -0.078 0.000 1.002 196 S CB 0.021 63.191 63.200 -0.050 0.000 0.805 196 S HN 0.249 nan 8.310 nan 0.000 0.458 197 D N 3.941 124.348 120.400 0.012 0.000 2.412 197 D HA 0.043 4.682 4.640 -0.001 0.000 0.257 197 D C -1.166 175.211 176.300 0.128 0.000 1.217 197 D CA -1.168 52.894 54.000 0.102 0.000 0.897 197 D CB 1.338 42.257 40.800 0.198 0.000 1.132 197 D HN 0.122 nan 8.370 nan 0.000 0.493 198 P HA -0.185 nan 4.420 nan 0.000 0.217 198 P C 0.522 177.867 177.300 0.076 0.000 1.151 198 P CA 0.782 63.923 63.100 0.068 0.000 0.849 198 P CB 0.256 31.982 31.700 0.044 0.000 0.787 199 N N 0.419 119.166 118.700 0.078 0.000 2.430 199 N HA 0.094 4.833 4.740 -0.001 0.000 0.265 199 N C -1.993 173.559 175.510 0.071 0.000 1.100 199 N CA -2.019 51.065 53.050 0.057 0.000 0.961 199 N CB 0.847 39.356 38.487 0.036 0.000 1.075 199 N HN -0.099 nan 8.380 nan 0.000 0.478 200 P HA 0.074 nan 4.420 nan 0.000 0.245 200 P C 0.784 177.856 177.300 -0.380 0.000 1.212 200 P CA 0.411 63.406 63.100 -0.175 0.000 0.774 200 P CB 0.453 32.089 31.700 -0.107 0.000 0.999 201 K N 0.115 120.407 120.400 -0.180 0.000 2.062 201 K HA 0.042 4.361 4.320 -0.001 0.000 0.205 201 K C 1.719 178.224 176.600 -0.158 0.000 1.051 201 K CA 1.206 57.401 56.287 -0.154 0.000 0.941 201 K CB -0.978 31.484 32.500 -0.063 0.000 0.719 201 K HN 0.053 nan 8.250 nan 0.000 0.440 202 A N 0.818 123.606 122.820 -0.054 0.000 2.252 202 A HA 0.001 4.320 4.320 -0.001 0.000 0.207 202 A C 0.038 177.703 177.584 0.135 0.000 1.194 202 A CA 0.184 52.255 52.037 0.057 0.000 0.809 202 A CB -0.721 18.346 19.000 0.112 0.000 0.814 202 A HN 0.408 nan 8.150 nan 0.000 0.482 203 Y N -3.138 117.165 120.300 0.005 0.000 2.558 203 Y HA 0.683 5.232 4.550 -0.001 0.000 0.333 203 Y C -1.230 174.667 175.900 -0.004 0.000 1.125 203 Y CA -2.235 55.867 58.100 0.003 0.000 1.039 203 Y CB 0.532 38.994 38.460 0.004 0.000 1.331 203 Y HN -0.048 nan 8.280 nan 0.000 0.456 204 I N 2.895 123.570 120.570 0.175 0.000 2.460 204 I HA 0.505 4.675 4.170 -0.001 0.000 0.298 204 I C -0.356 175.882 176.117 0.202 0.000 0.989 204 I CA -0.863 60.493 61.300 0.094 0.000 1.173 204 I CB 2.134 40.145 38.000 0.017 0.000 1.338 204 I HN 0.754 nan 8.210 nan 0.000 0.456 205 T N 5.396 120.033 114.554 0.139 0.000 2.823 205 T HA 0.382 4.731 4.350 -0.001 0.000 0.279 205 T C 1.324 176.028 174.700 0.007 0.000 0.998 205 T CA -0.562 61.608 62.100 0.116 0.000 0.994 205 T CB 1.497 70.460 68.868 0.158 0.000 0.960 205 T HN 0.421 nan 8.240 nan 0.000 0.448 206 L N 2.972 124.179 121.223 -0.027 0.000 2.450 206 L HA -0.051 4.288 4.340 -0.001 0.000 0.225 206 L C 1.447 178.251 176.870 -0.110 0.000 1.145 206 L CA 1.162 55.947 54.840 -0.092 0.000 0.801 206 L CB -0.448 41.552 42.059 -0.098 0.000 0.924 206 L HN 0.576 nan 8.230 nan 0.000 0.447 207 L N -1.690 119.477 121.223 -0.095 0.000 2.808 207 L HA 0.214 4.554 4.340 -0.001 0.000 0.246 207 L C 0.236 177.063 176.870 -0.071 0.000 1.153 207 L CA -0.290 54.473 54.840 -0.128 0.000 0.956 207 L CB 0.000 41.943 42.059 -0.193 0.000 1.270 207 L HN 0.081 nan 8.230 nan 0.000 0.528 208 D N 0.824 121.195 120.400 -0.048 0.000 2.371 208 D HA 0.232 4.871 4.640 -0.001 0.000 0.242 208 D C -0.541 175.730 176.300 -0.047 0.000 1.218 208 D CA 0.482 54.456 54.000 -0.043 0.000 0.945 208 D CB 1.297 42.070 40.800 -0.045 0.000 1.137 208 D HN 0.012 nan 8.370 nan 0.000 0.464 209 D N -1.724 118.650 120.400 -0.043 0.000 2.523 209 D HA 0.466 5.105 4.640 -0.001 0.000 0.236 209 D C 0.564 176.841 176.300 -0.038 0.000 1.094 209 D CA -0.713 53.265 54.000 -0.037 0.000 0.942 209 D CB 1.683 42.465 40.800 -0.029 0.000 1.447 209 D HN 0.181 nan 8.370 nan 0.000 0.479 210 A N 0.704 123.503 122.820 -0.035 0.000 1.903 210 A HA -0.277 4.043 4.320 -0.001 0.000 0.219 210 A C 1.784 179.349 177.584 -0.031 0.000 1.191 210 A CA 1.649 53.665 52.037 -0.035 0.000 0.638 210 A CB -0.490 18.491 19.000 -0.031 0.000 0.823 210 A HN 0.499 nan 8.150 nan 0.000 0.451 211 K N -1.152 119.231 120.400 -0.028 0.000 2.001 211 K HA -0.165 4.154 4.320 -0.001 0.000 0.214 211 K C 2.191 178.773 176.600 -0.031 0.000 1.050 211 K CA 2.127 58.399 56.287 -0.026 0.000 0.934 211 K CB -0.737 31.749 32.500 -0.024 0.000 0.718 211 K HN 0.640 nan 8.250 nan 0.000 0.443 212 T N 1.651 116.184 114.554 -0.036 0.000 2.777 212 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 212 T C 2.092 176.762 174.700 -0.050 0.000 1.040 212 T CA 1.055 63.128 62.100 -0.046 0.000 1.141 212 T CB -0.258 68.580 68.868 -0.051 0.000 0.868 212 T HN 0.123 nan 8.240 nan 0.000 0.444 213 I N 1.847 122.389 120.570 -0.047 0.000 2.076 213 I HA -0.236 3.934 4.170 -0.001 0.000 0.237 213 I C 2.742 178.835 176.117 -0.039 0.000 1.059 213 I CA 1.774 63.045 61.300 -0.048 0.000 1.317 213 I CB -0.435 37.535 38.000 -0.050 0.000 1.037 213 I HN 0.383 nan 8.210 nan 0.000 0.398 214 E N 0.417 120.598 120.200 -0.031 0.000 2.152 214 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 214 E C 2.026 178.617 176.600 -0.016 0.000 0.983 214 E CA 0.388 56.777 56.400 -0.019 0.000 0.818 214 E CB -0.190 29.501 29.700 -0.015 0.000 0.758 214 E HN 0.203 nan 8.360 nan 0.000 0.467 215 K N 1.938 122.324 120.400 -0.023 0.000 2.034 215 K HA -0.217 4.103 4.320 -0.001 0.000 0.214 215 K C 1.944 178.526 176.600 -0.031 0.000 1.051 215 K CA 1.653 57.925 56.287 -0.025 0.000 0.931 215 K CB -0.163 32.318 32.500 -0.031 0.000 0.715 215 K HN 0.085 nan 8.250 nan 0.000 0.446 216 K N 0.119 120.493 120.400 -0.044 0.000 2.025 216 K HA 0.013 4.332 4.320 -0.001 0.000 0.207 216 K C 2.213 178.797 176.600 -0.028 0.000 1.049 216 K CA 1.183 57.437 56.287 -0.055 0.000 0.933 216 K CB -0.105 32.343 32.500 -0.087 0.000 0.714 216 K HN 0.134 nan 8.250 nan 0.000 0.438 217 I N 1.964 122.526 120.570 -0.014 0.000 2.700 217 I HA -0.298 3.871 4.170 -0.001 0.000 0.261 217 I C 2.315 178.447 176.117 0.024 0.000 1.219 217 I CA 1.032 62.340 61.300 0.013 0.000 1.463 217 I CB -0.415 37.596 38.000 0.019 0.000 1.092 217 I HN 0.287 nan 8.210 nan 0.000 0.452 218 K N 1.606 122.013 120.400 0.011 0.000 1.991 218 K HA -0.127 4.192 4.320 -0.001 0.000 0.212 218 K C 1.204 177.817 176.600 0.021 0.000 1.049 218 K CA 1.572 57.869 56.287 0.017 0.000 0.932 218 K CB -0.286 32.218 32.500 0.005 0.000 0.717 218 K HN 0.291 nan 8.250 nan 0.000 0.441 225 E N 3.222 123.418 120.200 -0.007 0.000 2.204 225 E HA 0.182 4.531 4.350 -0.001 0.000 0.195 225 E C 1.454 178.049 176.600 -0.008 0.000 0.990 225 E CA 1.765 58.160 56.400 -0.008 0.000 0.821 225 E CB -1.132 28.561 29.700 -0.013 0.000 0.750 225 E HN 1.420 nan 8.360 nan 0.000 0.477 226 G N 0.943 109.738 108.800 -0.009 0.000 2.323 226 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.292 226 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.292 226 G C 0.190 175.084 174.900 -0.010 0.000 1.040 226 G CA 0.732 45.829 45.100 -0.005 0.000 0.942 226 G HN 0.688 nan 8.290 nan 0.000 0.506 227 T N -2.071 112.469 114.554 -0.023 0.000 2.925 227 T HA 0.815 5.165 4.350 -0.001 0.000 0.285 227 T C 0.546 175.213 174.700 -0.056 0.000 1.021 227 T CA -1.209 60.874 62.100 -0.028 0.000 1.042 227 T CB 2.447 71.297 68.868 -0.029 0.000 1.037 227 T HN 0.179 nan 8.240 nan 0.000 0.481 238 I N 2.696 123.238 120.570 -0.047 0.000 2.361 238 I HA -0.092 4.078 4.170 -0.001 0.000 0.251 238 I C 2.708 178.757 176.117 -0.113 0.000 1.133 238 I CA 1.775 63.014 61.300 -0.102 0.000 1.413 238 I CB -0.690 37.222 38.000 -0.146 0.000 1.073 238 I HN 0.205 nan 8.210 nan 0.000 0.424 239 S N 0.659 116.316 115.700 -0.072 0.000 2.368 239 S HA -0.200 4.269 4.470 -0.001 0.000 0.225 239 S C 1.831 176.418 174.600 -0.022 0.000 1.030 239 S CA 1.373 59.540 58.200 -0.055 0.000 0.999 239 S CB -0.501 62.678 63.200 -0.035 0.000 0.844 239 S HN 0.523 nan 8.310 nan 0.000 0.459 240 N N 1.272 119.970 118.700 -0.002 0.000 2.025 240 N HA -0.162 4.578 4.740 -0.001 0.000 0.194 240 N C 1.640 177.184 175.510 0.056 0.000 1.044 240 N CA 1.655 54.721 53.050 0.025 0.000 0.851 240 N CB -0.247 38.258 38.487 0.030 0.000 1.036 240 N HN 0.232 nan 8.380 nan 0.000 0.422 241 L N 1.465 122.734 121.223 0.076 0.000 2.079 241 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 241 L C 2.520 179.533 176.870 0.238 0.000 1.081 241 L CA 1.006 55.949 54.840 0.172 0.000 0.752 241 L CB -0.767 41.440 42.059 0.247 0.000 0.896 241 L HN 0.216 nan 8.230 nan 0.000 0.433 242 L N -0.345 120.946 121.223 0.113 0.000 2.043 242 L HA -0.258 4.081 4.340 -0.001 0.000 0.212 242 L C 2.531 179.477 176.870 0.127 0.000 1.075 242 L CA 1.239 56.137 54.840 0.097 0.000 0.752 242 L CB -0.683 41.338 42.059 -0.063 0.000 0.891 242 L HN 0.433 nan 8.230 nan 0.000 0.432 243 N N 0.277 119.026 118.700 0.083 0.000 2.149 243 N HA -0.167 4.573 4.740 -0.001 0.000 0.188 243 N C 1.824 177.395 175.510 0.103 0.000 1.019 243 N CA 1.507 54.603 53.050 0.076 0.000 0.857 243 N CB -0.166 38.349 38.487 0.047 0.000 0.997 243 N HN 0.391 nan 8.380 nan 0.000 0.426 244 I N -0.569 120.076 120.570 0.125 0.000 2.761 244 I HA -0.203 3.967 4.170 -0.001 0.000 0.261 244 I C 1.913 178.083 176.117 0.088 0.000 1.198 244 I CA 0.475 61.834 61.300 0.098 0.000 1.482 244 I CB -0.194 37.861 38.000 0.090 0.000 1.100 244 I HN 0.051 nan 8.210 nan 0.000 0.445 245 Y N 1.618 121.951 120.300 0.056 0.000 2.092 245 Y HA -0.312 4.237 4.550 -0.001 0.000 0.282 245 Y C 3.079 178.987 175.900 0.013 0.000 1.126 245 Y CA 2.296 60.405 58.100 0.015 0.000 1.111 245 Y CB -0.187 38.287 38.460 0.024 0.000 0.987 245 Y HN 0.203 nan 8.280 nan 0.000 0.489 246 S N -1.272 114.567 115.700 0.231 0.000 2.355 246 S HA -0.213 4.256 4.470 -0.001 0.000 0.222 246 S C 2.026 176.679 174.600 0.088 0.000 1.031 246 S CA 1.640 59.926 58.200 0.145 0.000 0.993 246 S CB -1.518 61.743 63.200 0.101 0.000 0.859 246 S HN 0.602 nan 8.310 nan 0.000 0.453 247 T N -0.149 114.449 114.554 0.073 0.000 2.929 247 T HA 0.087 4.436 4.350 -0.001 0.000 0.271 247 T C 1.672 176.408 174.700 0.061 0.000 1.085 247 T CA 0.905 63.035 62.100 0.052 0.000 1.125 247 T CB -0.394 68.500 68.868 0.043 0.000 0.874 247 T HN 0.279 nan 8.240 nan 0.000 0.494 248 L N -0.246 121.006 121.223 0.049 0.000 2.316 248 L HA 0.375 4.715 4.340 -0.001 0.000 0.207 248 L C 1.981 178.855 176.870 0.005 0.000 1.070 248 L CA 1.103 55.962 54.840 0.031 0.000 0.820 248 L CB 0.009 42.043 42.059 -0.043 0.000 0.992 248 L HN 0.399 nan 8.230 nan 0.000 0.466 249 S N -1.068 114.629 115.700 -0.006 0.000 2.846 249 S HA 0.315 4.784 4.470 -0.001 0.000 0.249 249 S C 0.988 175.611 174.600 0.038 0.000 1.028 249 S CA 0.413 58.598 58.200 -0.026 0.000 1.043 249 S CB 0.011 63.131 63.200 -0.133 0.000 0.990 249 S HN 0.595 nan 8.310 nan 0.000 0.564 250 G N 1.609 110.439 108.800 0.050 0.000 2.198 250 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.260 250 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.260 250 G C -0.017 174.923 174.900 0.067 0.000 1.025 250 G CA 0.319 45.451 45.100 0.053 0.000 0.769 250 G HN 0.495 nan 8.290 nan 0.000 0.507 251 Q N -0.326 119.530 119.800 0.092 0.000 2.293 251 Q HA 0.792 5.131 4.340 -0.001 0.000 0.216 251 Q C 0.720 176.762 176.000 0.071 0.000 1.003 251 Q CA 0.206 56.072 55.803 0.104 0.000 0.995 251 Q CB 1.606 30.460 28.738 0.192 0.000 1.172 251 Q HN 0.781 nan 8.270 nan 0.000 0.518 252 S N -1.590 114.140 115.700 0.051 0.000 2.671 252 S HA 0.559 5.029 4.470 -0.001 0.000 0.299 252 S C 0.816 175.425 174.600 0.014 0.000 1.116 252 S CA -0.712 57.507 58.200 0.033 0.000 0.912 252 S CB 0.547 63.761 63.200 0.025 0.000 1.130 252 S HN 0.531 nan 8.310 nan 0.000 0.501 253 I N 0.365 120.939 120.570 0.007 0.000 3.419 253 I HA 0.079 4.249 4.170 -0.001 0.000 0.286 253 I C 1.685 177.796 176.117 -0.010 0.000 1.268 253 I CA 0.440 61.732 61.300 -0.014 0.000 1.414 253 I CB -0.327 37.664 38.000 -0.014 0.000 1.074 253 I HN 0.591 nan 8.210 nan 0.000 0.457 254 E N 1.070 121.272 120.200 0.003 0.000 2.112 254 E HA -0.154 4.195 4.350 -0.001 0.000 0.190 254 E C 1.977 178.586 176.600 0.015 0.000 0.979 254 E CA 0.872 57.277 56.400 0.008 0.000 0.814 254 E CB 0.060 29.767 29.700 0.012 0.000 0.762 254 E HN 0.389 nan 8.360 nan 0.000 0.460 255 E N -0.344 119.865 120.200 0.015 0.000 2.086 255 E HA 0.020 4.369 4.350 -0.001 0.000 0.190 255 E C 1.642 178.261 176.600 0.032 0.000 0.975 255 E CA 0.456 56.871 56.400 0.025 0.000 0.813 255 E CB 0.223 29.940 29.700 0.028 0.000 0.768 255 E HN 0.161 nan 8.360 nan 0.000 0.457 256 L N 0.159 121.378 121.223 -0.007 0.000 2.408 256 L HA 0.056 4.396 4.340 -0.001 0.000 0.215 256 L C 2.355 179.244 176.870 0.032 0.000 1.081 256 L CA 0.287 55.103 54.840 -0.040 0.000 0.840 256 L CB -0.011 41.865 42.059 -0.304 0.000 1.002 256 L HN 0.116 nan 8.230 nan 0.000 0.468 257 E N 1.061 121.258 120.200 -0.004 0.000 2.058 257 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 257 E C 2.183 178.839 176.600 0.094 0.000 0.997 257 E CA 1.589 57.995 56.400 0.009 0.000 0.801 257 E CB 0.187 29.876 29.700 -0.017 0.000 0.746 257 E HN 0.441 nan 8.360 nan 0.000 0.450 258 R N -0.163 120.388 120.500 0.086 0.000 2.080 258 R HA 0.034 4.373 4.340 -0.001 0.000 0.222 258 R C 2.430 178.787 176.300 0.095 0.000 1.107 258 R CA 0.802 56.946 56.100 0.073 0.000 0.980 258 R CB -0.215 30.111 30.300 0.043 0.000 0.879 258 R HN 0.162 nan 8.270 nan 0.000 0.439 259 Q N 0.297 120.175 119.800 0.131 0.000 2.443 259 Q HA -0.083 4.256 4.340 -0.001 0.000 0.213 259 Q C 0.095 176.180 176.000 0.143 0.000 0.982 259 Q CA 1.193 57.071 55.803 0.125 0.000 0.894 259 Q CB -0.035 28.794 28.738 0.151 0.000 0.947 259 Q HN 0.449 nan 8.270 nan 0.000 0.480 267 V N 1.006 121.001 119.914 0.135 0.000 3.217 267 V HA 0.225 4.345 4.120 -0.001 0.000 0.264 267 V C 1.765 178.006 176.094 0.245 0.000 1.135 267 V CA 1.586 63.959 62.300 0.121 0.000 1.142 267 V CB -0.196 31.661 31.823 0.056 0.000 0.754 267 V HN 0.357 nan 8.190 nan 0.000 0.484 268 F N 0.501 120.562 119.950 0.185 0.000 2.602 268 F HA 0.217 4.744 4.527 -0.001 0.000 0.284 268 F C 1.955 177.887 175.800 0.221 0.000 1.111 268 F CA 0.626 58.810 58.000 0.306 0.000 1.405 268 F CB 0.436 39.581 39.000 0.241 0.000 1.121 268 F HN -0.077 nan 8.300 nan 0.000 0.603 269 K N 0.056 120.617 120.400 0.269 0.000 2.404 269 K HA 0.292 4.611 4.320 -0.001 0.000 0.194 269 K C 1.614 178.261 176.600 0.080 0.000 1.023 269 K CA 0.524 56.922 56.287 0.185 0.000 1.094 269 K CB 0.329 32.941 32.500 0.187 0.000 0.841 269 K HN 0.236 nan 8.250 nan 0.000 0.523 270 A N 1.945 124.804 122.820 0.065 0.000 1.843 270 A HA -0.108 4.211 4.320 -0.001 0.000 0.213 270 A C 1.541 179.129 177.584 0.006 0.000 1.239 270 A CA 1.244 53.300 52.037 0.032 0.000 0.606 270 A CB -0.375 18.646 19.000 0.035 0.000 0.903 270 A HN 0.051 nan 8.150 nan 0.000 0.455 271 D N -0.085 120.325 120.400 0.016 0.000 2.149 271 D HA -0.144 4.496 4.640 -0.001 0.000 0.198 271 D C 1.916 178.181 176.300 -0.059 0.000 0.990 271 D CA 1.506 55.513 54.000 0.010 0.000 0.839 271 D CB -0.369 40.478 40.800 0.078 0.000 0.948 271 D HN 0.385 nan 8.370 nan 0.000 0.460 272 L N 0.612 121.796 121.223 -0.065 0.000 2.046 272 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 272 L C 2.076 178.851 176.870 -0.158 0.000 1.077 272 L CA 2.177 56.885 54.840 -0.220 0.000 0.747 272 L CB -1.081 40.931 42.059 -0.079 0.000 0.896 272 L HN -0.036 nan 8.230 nan 0.000 0.432 273 A N -0.873 121.907 122.820 -0.068 0.000 1.927 273 A HA -0.288 4.031 4.320 -0.001 0.000 0.220 273 A C 2.320 179.858 177.584 -0.077 0.000 1.185 273 A CA 2.230 54.235 52.037 -0.054 0.000 0.639 273 A CB -0.732 18.254 19.000 -0.023 0.000 0.820 273 A HN 0.719 nan 8.150 nan 0.000 0.451 274 Q N -1.070 118.680 119.800 -0.084 0.000 2.212 274 Q HA -0.020 4.320 4.340 -0.001 0.000 0.199 274 Q C 2.285 178.219 176.000 -0.110 0.000 0.950 274 Q CA 1.286 57.041 55.803 -0.079 0.000 0.863 274 Q CB -0.143 28.561 28.738 -0.057 0.000 0.944 274 Q HN 0.601 nan 8.270 nan 0.000 0.465 275 V N -0.158 119.653 119.914 -0.172 0.000 2.323 275 V HA -0.159 3.961 4.120 -0.001 0.000 0.244 275 V C 2.127 178.111 176.094 -0.183 0.000 1.041 275 V CA 1.473 63.646 62.300 -0.210 0.000 1.025 275 V CB -0.363 31.225 31.823 -0.391 0.000 0.656 275 V HN 0.114 nan 8.190 nan 0.000 0.451 276 V N 0.557 120.359 119.914 -0.187 0.000 2.490 276 V HA -0.241 3.879 4.120 -0.001 0.000 0.250 276 V C 2.409 178.428 176.094 -0.125 0.000 1.061 276 V CA 2.442 64.652 62.300 -0.150 0.000 1.064 276 V CB -0.702 31.048 31.823 -0.122 0.000 0.670 276 V HN 0.557 nan 8.190 nan 0.000 0.461 277 I N 0.290 120.796 120.570 -0.106 0.000 2.252 277 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 277 I C 2.600 178.669 176.117 -0.081 0.000 1.102 277 I CA 2.019 63.269 61.300 -0.083 0.000 1.385 277 I CB -0.299 37.660 38.000 -0.067 0.000 1.064 277 I HN 0.393 nan 8.210 nan 0.000 0.414 278 E N 0.650 120.798 120.200 -0.086 0.000 2.106 278 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 278 E C 2.007 178.562 176.600 -0.074 0.000 0.984 278 E CA 1.702 58.060 56.400 -0.071 0.000 0.806 278 E CB 0.047 29.705 29.700 -0.069 0.000 0.750 278 E HN 0.299 nan 8.360 nan 0.000 0.458 279 T N 1.350 115.842 114.554 -0.103 0.000 2.701 279 T HA -0.090 4.260 4.350 -0.001 0.000 0.263 279 T C 1.724 176.339 174.700 -0.141 0.000 1.040 279 T CA 1.450 63.476 62.100 -0.125 0.000 1.147 279 T CB -0.232 68.530 68.868 -0.176 0.000 0.865 279 T HN 0.184 nan 8.240 nan 0.000 0.426 280 L N 0.818 121.950 121.223 -0.152 0.000 2.261 280 L HA -0.073 4.266 4.340 -0.001 0.000 0.216 280 L C 2.757 179.586 176.870 -0.070 0.000 1.114 280 L CA 1.038 55.799 54.840 -0.133 0.000 0.777 280 L CB -0.757 41.229 42.059 -0.122 0.000 0.910 280 L HN 0.210 nan 8.230 nan 0.000 0.440 281 R N 0.913 121.381 120.500 -0.054 0.000 2.082 281 R HA -0.157 4.183 4.340 -0.001 0.000 0.234 281 R C -0.249 176.055 176.300 0.006 0.000 1.136 281 R CA 2.119 58.206 56.100 -0.022 0.000 0.935 281 R CB -1.094 29.190 30.300 -0.027 0.000 0.842 281 R HN 0.294 nan 8.270 nan 0.000 0.430 282 P HA -0.105 nan 4.420 nan 0.000 0.219 282 P C 1.394 178.731 177.300 0.062 0.000 1.150 282 P CA 1.368 64.488 63.100 0.033 0.000 0.814 282 P CB -0.085 31.630 31.700 0.024 0.000 0.787 283 I N -0.768 119.821 120.570 0.032 0.000 2.500 283 I HA -0.172 3.997 4.170 -0.001 0.000 0.252 283 I C 2.679 178.849 176.117 0.087 0.000 1.142 283 I CA 0.973 62.307 61.300 0.057 0.000 1.451 283 I CB -0.624 37.361 38.000 -0.024 0.000 1.093 283 I HN -0.109 nan 8.210 nan 0.000 0.430 284 Q N 1.060 120.890 119.800 0.050 0.000 2.112 284 Q HA -0.254 4.086 4.340 -0.001 0.000 0.206 284 Q C 1.962 178.140 176.000 0.297 0.000 0.987 284 Q CA 1.913 57.780 55.803 0.106 0.000 0.858 284 Q CB -0.049 28.752 28.738 0.105 0.000 0.905 284 Q HN 0.520 nan 8.270 nan 0.000 0.420 285 E N -1.021 119.312 120.200 0.221 0.000 2.190 285 E HA -0.046 4.303 4.350 -0.001 0.000 0.191 285 E C 1.944 178.685 176.600 0.235 0.000 0.978 285 E CA 0.479 57.010 56.400 0.219 0.000 0.839 285 E CB 0.123 29.882 29.700 0.098 0.000 0.787 285 E HN 0.334 nan 8.360 nan 0.000 0.473 286 R N 0.243 120.886 120.500 0.239 0.000 2.062 286 R HA -0.062 4.277 4.340 -0.001 0.000 0.226 286 R C 2.185 178.706 176.300 0.369 0.000 1.125 286 R CA 0.909 57.172 56.100 0.270 0.000 0.966 286 R CB -0.896 29.563 30.300 0.264 0.000 0.861 286 R HN 0.115 nan 8.270 nan 0.000 0.433 287 Y N 2.266 122.695 120.300 0.215 0.000 2.003 287 Y HA -0.429 4.120 4.550 -0.001 0.000 0.261 287 Y C 2.306 178.268 175.900 0.104 0.000 1.211 287 Y CA 2.383 60.551 58.100 0.112 0.000 1.098 287 Y CB -0.497 37.878 38.460 -0.142 0.000 0.925 287 Y HN 0.158 nan 8.280 nan 0.000 0.498 288 H N -2.169 117.191 119.070 0.483 0.000 2.353 288 H HA -0.144 4.411 4.556 -0.001 0.000 0.300 288 H C 2.131 177.577 175.328 0.197 0.000 1.090 288 H CA 1.649 57.895 56.048 0.330 0.000 1.327 288 H CB -0.566 29.329 29.762 0.222 0.000 1.383 288 H HN 0.568 nan 8.280 nan 0.000 0.508 289 H N -0.536 118.627 119.070 0.154 0.000 2.261 289 H HA -0.226 4.329 4.556 -0.001 0.000 0.290 289 H C 0.479 175.764 175.328 -0.073 0.000 1.081 289 H CA 0.810 56.835 56.048 -0.038 0.000 1.196 289 H CB -0.076 29.579 29.762 -0.178 0.000 1.350 289 H HN 0.288 nan 8.280 nan 0.000 0.498 293 S N 0.699 116.444 115.700 0.076 0.000 2.596 293 S HA 0.040 4.509 4.470 -0.001 0.000 0.260 293 S C 0.845 175.474 174.600 0.049 0.000 1.336 293 S CA 0.286 58.494 58.200 0.013 0.000 0.993 293 S CB 1.362 64.450 63.200 -0.186 0.000 0.923 293 S HN 0.336 nan 8.310 nan 0.000 0.567 294 E N -0.145 120.072 120.200 0.028 0.000 2.481 294 E HA 0.060 4.410 4.350 -0.001 0.000 0.198 294 E C 0.932 177.581 176.600 0.082 0.000 1.027 294 E CA -0.121 56.310 56.400 0.051 0.000 0.900 294 E CB 0.128 29.846 29.700 0.031 0.000 0.993 294 E HN 0.588 nan 8.360 nan 0.000 0.482 295 E N 0.726 120.991 120.200 0.107 0.000 2.204 295 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 295 E C 1.926 178.725 176.600 0.333 0.000 0.989 295 E CA 0.218 56.743 56.400 0.209 0.000 0.824 295 E CB -0.080 29.776 29.700 0.261 0.000 0.756 295 E HN 0.247 nan 8.360 nan 0.000 0.477 296 L N 1.732 123.191 121.223 0.393 0.000 1.997 296 L HA -0.234 4.105 4.340 -0.001 0.000 0.216 296 L C 1.742 178.640 176.870 0.046 0.000 1.074 296 L CA 2.057 57.016 54.840 0.198 0.000 0.763 296 L CB -0.698 41.470 42.059 0.181 0.000 0.890 296 L HN 0.026 nan 8.230 nan 0.000 0.434 297 D N -1.128 119.308 120.400 0.059 0.000 2.117 297 D HA -0.191 4.448 4.640 -0.001 0.000 0.197 297 D C 2.291 178.609 176.300 0.030 0.000 0.987 297 D CA 0.886 54.902 54.000 0.028 0.000 0.829 297 D CB 0.050 40.868 40.800 0.030 0.000 0.961 297 D HN 0.122 nan 8.370 nan 0.000 0.460 298 R N 0.520 121.052 120.500 0.054 0.000 2.115 298 R HA -0.033 4.307 4.340 -0.001 0.000 0.230 298 R C 2.192 178.516 176.300 0.040 0.000 1.111 298 R CA 0.369 56.498 56.100 0.049 0.000 0.976 298 R CB -0.780 29.557 30.300 0.062 0.000 0.870 298 R HN 0.057 nan 8.270 nan 0.000 0.445 299 V N 0.448 120.385 119.914 0.039 0.000 2.759 299 V HA -0.144 3.975 4.120 -0.001 0.000 0.256 299 V C 2.009 178.091 176.094 -0.020 0.000 1.080 299 V CA 1.269 63.568 62.300 -0.003 0.000 1.101 299 V CB -0.301 31.471 31.823 -0.085 0.000 0.698 299 V HN 0.230 nan 8.190 nan 0.000 0.477 300 L N -0.841 120.373 121.223 -0.016 0.000 2.209 300 L HA -0.035 4.304 4.340 -0.001 0.000 0.207 300 L C 2.222 179.111 176.870 0.033 0.000 1.094 300 L CA 0.900 55.742 54.840 0.005 0.000 0.790 300 L CB -0.487 41.562 42.059 -0.016 0.000 0.932 300 L HN 0.265 nan 8.230 nan 0.000 0.447 301 D N 0.359 120.773 120.400 0.023 0.000 2.092 301 D HA -0.199 4.440 4.640 -0.001 0.000 0.193 301 D C 2.093 178.404 176.300 0.018 0.000 0.994 301 D CA 1.192 55.206 54.000 0.024 0.000 0.828 301 D CB -0.021 40.791 40.800 0.021 0.000 0.963 301 D HN 0.249 nan 8.370 nan 0.000 0.450 302 E N -0.057 120.151 120.200 0.013 0.000 2.204 302 E HA -0.089 4.260 4.350 -0.001 0.000 0.195 302 E C 2.025 178.617 176.600 -0.013 0.000 0.990 302 E CA 0.849 57.250 56.400 0.002 0.000 0.821 302 E CB -0.084 29.618 29.700 0.004 0.000 0.750 302 E HN 0.299 nan 8.360 nan 0.000 0.477 303 G N 1.054 109.857 108.800 0.004 0.000 2.394 303 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.214 303 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.214 303 G C 1.693 176.550 174.900 -0.071 0.000 1.176 303 G CA 0.743 45.846 45.100 0.004 0.000 0.786 303 G HN 0.326 nan 8.290 nan 0.000 0.533 304 A N 0.683 123.515 122.820 0.021 0.000 1.933 304 A HA 0.013 4.332 4.320 -0.001 0.000 0.218 304 A C 2.119 179.674 177.584 -0.048 0.000 1.175 304 A CA 1.886 53.925 52.037 0.003 0.000 0.628 304 A CB -0.376 18.680 19.000 0.092 0.000 0.814 304 A HN 0.436 nan 8.150 nan 0.000 0.444 305 E N -0.196 119.989 120.200 -0.025 0.000 2.077 305 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 305 E C 1.974 178.559 176.600 -0.026 0.000 0.989 305 E CA 1.356 57.747 56.400 -0.015 0.000 0.800 305 E CB -0.101 29.596 29.700 -0.005 0.000 0.746 305 E HN 0.588 nan 8.360 nan 0.000 0.452 306 K N -0.059 120.310 120.400 -0.052 0.000 2.217 306 K HA -0.026 4.293 4.320 -0.001 0.000 0.202 306 K C 2.018 178.610 176.600 -0.014 0.000 1.051 306 K CA 0.811 57.075 56.287 -0.038 0.000 0.952 306 K CB 0.083 32.545 32.500 -0.064 0.000 0.736 306 K HN 0.023 nan 8.250 nan 0.000 0.453 307 A N 1.600 124.350 122.820 -0.118 0.000 1.930 307 A HA -0.117 4.202 4.320 -0.001 0.000 0.215 307 A C 1.762 179.397 177.584 0.085 0.000 1.176 307 A CA 1.307 53.303 52.037 -0.068 0.000 0.632 307 A CB -0.522 18.067 19.000 -0.685 0.000 0.819 307 A HN 0.269 nan 8.150 nan 0.000 0.445 308 N N -0.764 117.948 118.700 0.020 0.000 2.120 308 N HA -0.165 4.574 4.740 -0.001 0.000 0.188 308 N C 2.024 177.558 175.510 0.039 0.000 1.024 308 N CA 1.245 54.323 53.050 0.045 0.000 0.852 308 N CB -0.168 38.339 38.487 0.032 0.000 1.003 308 N HN 0.481 nan 8.380 nan 0.000 0.424 309 R N 0.610 121.131 120.500 0.036 0.000 2.097 309 R HA -0.160 4.179 4.340 -0.001 0.000 0.236 309 R C 1.826 178.155 176.300 0.048 0.000 1.135 309 R CA 1.618 57.740 56.100 0.036 0.000 0.934 309 R CB -0.484 29.836 30.300 0.034 0.000 0.846 309 R HN 0.080 nan 8.270 nan 0.000 0.431 310 V N 0.598 120.569 119.914 0.095 0.000 2.244 310 V HA -0.184 3.935 4.120 -0.001 0.000 0.244 310 V C 2.458 178.557 176.094 0.008 0.000 1.042 310 V CA 1.925 64.291 62.300 0.110 0.000 1.006 310 V CB -0.757 31.225 31.823 0.265 0.000 0.641 310 V HN 0.575 nan 8.190 nan 0.000 0.446 311 A N -0.990 121.814 122.820 -0.026 0.000 1.972 311 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 311 A C 2.490 180.002 177.584 -0.121 0.000 1.169 311 A CA 2.163 54.065 52.037 -0.227 0.000 0.635 311 A CB -0.685 18.157 19.000 -0.263 0.000 0.810 311 A HN 0.460 nan 8.150 nan 0.000 0.446 312 S N -0.747 114.928 115.700 -0.041 0.000 2.368 312 S HA -0.068 4.401 4.470 -0.001 0.000 0.225 312 S C 1.218 175.796 174.600 -0.037 0.000 1.030 312 S CA 1.128 59.312 58.200 -0.027 0.000 0.999 312 S CB -0.218 62.981 63.200 -0.003 0.000 0.844 312 S HN 0.704 nan 8.310 nan 0.000 0.459 316 R N 1.320 121.792 120.500 -0.047 0.000 2.081 316 R HA -0.043 4.296 4.340 -0.001 0.000 0.235 316 R C 1.208 177.478 176.300 -0.050 0.000 1.131 316 R CA 1.246 57.323 56.100 -0.039 0.000 0.960 316 R CB 0.008 30.289 30.300 -0.031 0.000 0.856 316 R HN 0.411 nan 8.270 nan 0.000 0.436 320 Q N 1.424 121.172 119.800 -0.087 0.000 2.331 320 Q HA 0.312 4.651 4.340 -0.001 0.000 0.203 320 Q C 0.910 176.844 176.000 -0.109 0.000 0.944 320 Q CA 0.828 56.584 55.803 -0.078 0.000 0.892 320 Q CB 0.340 29.048 28.738 -0.051 0.000 0.983 320 Q HN 0.104 nan 8.270 nan 0.000 0.482 324 L N 1.367 122.570 121.223 -0.033 0.000 2.349 324 L HA 0.517 4.857 4.340 -0.001 0.000 0.275 324 L C 1.666 178.533 176.870 -0.006 0.000 1.115 324 L CA 0.712 55.547 54.840 -0.008 0.000 0.820 324 L CB 0.893 42.952 42.059 0.000 0.000 1.135 324 L HN 0.467 nan 8.230 nan 0.000 0.445 325 G N 4.075 112.877 108.800 0.003 0.000 2.611 325 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.301 325 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.301 325 G C 0.045 174.943 174.900 -0.003 0.000 1.233 325 G CA 0.191 45.291 45.100 0.001 0.000 0.993 325 G HN 0.683 nan 8.290 nan 0.000 0.553 326 R N 0.000 120.497 120.500 -0.005 0.000 2.786 326 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 326 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 326 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535