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 2f36_1_B DATA FIRST_RESID 5 DATA SEQUENCE TLIVTTILEE PYVMYRKSDK PLYGNDRFEG YCLDLLKELS NILGFLYDVK DATA SEQUENCE LVPDGKYGAQ NDKGEWNGMV KELIDHRADL AVAPLTITYV REKVIDFSKP DATA SEQUENCE FMTLGISILY RKGTPIDSAD DLAKQTKIEY GAVRDGSTMT FFKKSKISTY DATA SEQUENCE EKMWAFMSSR QQSALVKNSD EGIQRVLTTD YALLMESTSI EYVTQRNCNL DATA SEQUENCE TQIGGLIDSK GYGVGTPIGS PYRDKITIAI LQLQEEGKLH MMKEKWWR 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.703 174.700 0.005 0.000 1.109 5 T CA 0.000 62.121 62.100 0.034 0.000 1.349 5 T CB 0.000 68.904 68.868 0.060 0.000 0.612 6 L N 2.586 123.807 121.223 -0.004 0.000 2.326 6 L HA 0.528 4.867 4.340 -0.001 0.000 0.278 6 L C -0.882 175.951 176.870 -0.062 0.000 1.092 6 L CA -0.731 54.025 54.840 -0.141 0.000 0.810 6 L CB 0.760 42.552 42.059 -0.444 0.000 1.153 6 L HN 0.246 nan 8.230 nan 0.000 0.439 7 I N 3.843 124.355 120.570 -0.097 0.000 2.304 7 I HA 0.194 4.363 4.170 -0.001 0.000 0.291 7 I C 0.007 176.066 176.117 -0.096 0.000 1.018 7 I CA -0.139 61.126 61.300 -0.057 0.000 1.260 7 I CB 1.381 39.351 38.000 -0.049 0.000 1.390 7 I HN 0.106 nan 8.210 nan 0.000 0.475 8 V N 5.475 125.351 119.914 -0.063 0.000 2.370 8 V HA 0.392 4.511 4.120 -0.001 0.000 0.283 8 V C 0.395 176.422 176.094 -0.113 0.000 1.023 8 V CA -0.625 61.611 62.300 -0.108 0.000 0.857 8 V CB 1.528 33.288 31.823 -0.104 0.000 0.985 8 V HN 0.764 nan 8.190 nan 0.000 0.443 9 T N 3.781 118.256 114.554 -0.131 0.000 2.882 9 T HA 0.600 4.949 4.350 -0.001 0.000 0.287 9 T C -0.146 174.448 174.700 -0.177 0.000 0.992 9 T CA 0.194 62.212 62.100 -0.138 0.000 1.076 9 T CB 1.275 70.073 68.868 -0.116 0.000 0.961 9 T HN 0.931 nan 8.240 nan 0.000 0.490 10 T N 3.368 117.791 114.554 -0.217 0.000 2.645 10 T HA 0.719 5.068 4.350 -0.001 0.000 0.300 10 T C -1.829 172.695 174.700 -0.293 0.000 1.210 10 T CA -0.625 61.316 62.100 -0.265 0.000 1.034 10 T CB 1.040 69.713 68.868 -0.325 0.000 1.537 10 T HN 0.689 nan 8.240 nan 0.000 0.492 11 I N 1.138 121.513 120.570 -0.325 0.000 2.842 11 I HA 0.471 4.640 4.170 -0.001 0.000 0.297 11 I C -1.437 174.515 176.117 -0.276 0.000 1.380 11 I CA -1.088 60.012 61.300 -0.334 0.000 1.018 11 I CB 1.735 39.415 38.000 -0.534 0.000 1.311 11 I HN 0.582 nan 8.210 nan 0.000 0.439 12 L N 5.575 126.669 121.223 -0.215 0.000 2.410 12 L HA 0.380 4.719 4.340 -0.001 0.000 0.273 12 L C -0.622 176.208 176.870 -0.068 0.000 1.144 12 L CA 0.406 55.153 54.840 -0.155 0.000 0.863 12 L CB 0.500 42.485 42.059 -0.124 0.000 1.140 12 L HN 0.492 nan 8.230 nan 0.000 0.463 13 E N 2.460 122.647 120.200 -0.021 0.000 2.506 13 E HA 0.196 4.545 4.350 -0.001 0.000 0.308 13 E C -1.404 175.246 176.600 0.083 0.000 0.931 13 E CA -0.465 55.989 56.400 0.091 0.000 0.800 13 E CB 1.314 31.113 29.700 0.165 0.000 1.292 13 E HN 0.449 nan 8.360 nan 0.000 0.401 14 E N 4.752 124.950 120.200 -0.004 0.000 2.331 14 E HA 0.213 4.562 4.350 -0.001 0.000 0.272 14 E C -1.785 174.412 176.600 -0.672 0.000 1.036 14 E CA -1.688 54.551 56.400 -0.268 0.000 0.864 14 E CB 1.067 30.695 29.700 -0.119 0.000 1.035 14 E HN 0.289 nan 8.360 nan 0.000 0.408 15 P HA 0.052 nan 4.420 nan 0.000 0.259 15 P C -0.107 176.684 177.300 -0.848 0.000 1.530 15 P CA 0.204 62.669 63.100 -1.058 0.000 1.022 15 P CB 0.049 30.938 31.700 -1.353 0.000 1.514 16 Y N -0.150 119.883 120.300 -0.446 0.000 2.184 16 Y HA 0.028 4.578 4.550 -0.001 0.000 0.290 16 Y C 1.350 177.054 175.900 -0.327 0.000 1.129 16 Y CA 0.776 58.705 58.100 -0.285 0.000 1.144 16 Y CB -0.314 38.068 38.460 -0.131 0.000 0.995 16 Y HN -0.273 nan 8.280 nan 0.000 0.513 17 V N 1.601 121.447 119.914 -0.113 0.000 2.567 17 V HA 0.369 4.489 4.120 -0.001 0.000 0.298 17 V C -0.634 175.368 176.094 -0.153 0.000 1.047 17 V CA -0.863 61.334 62.300 -0.172 0.000 0.880 17 V CB 1.517 33.217 31.823 -0.205 0.000 1.009 17 V HN 0.133 nan 8.190 nan 0.000 0.429 18 M N 3.450 122.980 119.600 -0.118 0.000 2.575 18 M HA 0.566 5.045 4.480 -0.001 0.000 0.284 18 M C -1.400 174.907 176.300 0.011 0.000 1.253 18 M CA -0.651 54.608 55.300 -0.068 0.000 0.861 18 M CB 2.983 35.561 32.600 -0.038 0.000 1.733 18 M HN 0.477 nan 8.290 nan 0.000 0.462 19 Y N 1.299 121.658 120.300 0.098 0.000 2.465 19 Y HA 0.204 4.754 4.550 -0.001 0.000 0.331 19 Y C 0.738 176.635 175.900 -0.004 0.000 1.102 19 Y CA -0.066 58.043 58.100 0.014 0.000 1.358 19 Y CB 0.429 38.874 38.460 -0.024 0.000 1.213 19 Y HN 0.508 nan 8.280 nan 0.000 0.525 20 R N 4.129 124.707 120.500 0.130 0.000 2.570 20 R HA 0.034 4.374 4.340 -0.001 0.000 0.277 20 R C -0.614 175.719 176.300 0.055 0.000 1.039 20 R CA -0.435 55.716 56.100 0.085 0.000 1.065 20 R CB 0.397 30.724 30.300 0.044 0.000 0.964 20 R HN 0.498 nan 8.270 nan 0.000 0.428 21 K N 2.253 122.686 120.400 0.055 0.000 2.258 21 K HA 0.207 4.526 4.320 -0.001 0.000 0.284 21 K C -0.580 176.018 176.600 -0.003 0.000 1.051 21 K CA -0.141 56.160 56.287 0.023 0.000 0.923 21 K CB 1.714 34.236 32.500 0.037 0.000 1.046 21 K HN 0.589 nan 8.250 nan 0.000 0.474 22 S N 1.116 116.797 115.700 -0.031 0.000 2.547 22 S HA 0.129 4.598 4.470 -0.001 0.000 0.270 22 S C 0.278 174.847 174.600 -0.053 0.000 1.150 22 S CA -0.633 57.542 58.200 -0.042 0.000 0.850 22 S CB 0.953 64.117 63.200 -0.061 0.000 1.118 22 S HN 0.673 nan 8.310 nan 0.000 0.461 23 D N 2.825 123.200 120.400 -0.042 0.000 2.077 23 D HA -0.069 4.570 4.640 -0.001 0.000 0.196 23 D C 0.686 176.953 176.300 -0.054 0.000 0.986 23 D CA 0.813 54.789 54.000 -0.040 0.000 0.829 23 D CB -0.330 40.452 40.800 -0.030 0.000 0.983 23 D HN 0.530 nan 8.370 nan 0.000 0.453 24 K N 1.433 121.798 120.400 -0.058 0.000 2.202 24 K HA 0.229 4.548 4.320 -0.001 0.000 0.264 24 K C -2.448 174.071 176.600 -0.135 0.000 1.010 24 K CA -1.475 54.770 56.287 -0.071 0.000 0.940 24 K CB 0.843 33.311 32.500 -0.053 0.000 0.983 24 K HN -0.125 nan 8.250 nan 0.000 0.475 25 P HA 0.060 nan 4.420 nan 0.000 0.271 25 P C -1.061 175.850 177.300 -0.647 0.000 1.220 25 P CA 0.148 63.040 63.100 -0.346 0.000 0.768 25 P CB 0.453 31.999 31.700 -0.258 0.000 0.848 26 L N 4.293 125.138 121.223 -0.629 0.000 2.322 26 L HA 0.469 4.808 4.340 -0.001 0.000 0.279 26 L C -0.186 176.220 176.870 -0.774 0.000 1.036 26 L CA -0.707 53.777 54.840 -0.593 0.000 0.807 26 L CB 0.644 42.523 42.059 -0.301 0.000 1.226 26 L HN 0.382 nan 8.230 nan 0.000 0.433 27 Y N 0.317 120.584 120.300 -0.055 0.000 2.524 27 Y HA 0.687 5.236 4.550 -0.002 0.000 0.344 27 Y C 0.937 176.816 175.900 -0.035 0.000 1.012 27 Y CA -0.244 57.828 58.100 -0.046 0.000 1.068 27 Y CB 1.738 40.182 38.460 -0.027 0.000 1.249 27 Y HN 0.790 nan 8.280 nan 0.000 0.468 28 G N 1.628 110.518 108.800 0.150 0.000 2.566 28 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.280 28 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.280 28 G C 0.644 175.621 174.900 0.128 0.000 1.225 28 G CA 0.601 45.776 45.100 0.125 0.000 0.966 28 G HN 0.702 nan 8.290 nan 0.000 0.560 29 N N 0.852 119.646 118.700 0.158 0.000 2.443 29 N HA -0.034 4.705 4.740 -0.001 0.000 0.184 29 N C 1.602 177.227 175.510 0.191 0.000 1.037 29 N CA 1.425 54.633 53.050 0.264 0.000 0.896 29 N CB -0.357 38.242 38.487 0.186 0.000 0.959 29 N HN 0.571 nan 8.380 nan 0.000 0.442 30 D N 0.577 121.016 120.400 0.065 0.000 2.312 30 D HA 0.014 4.653 4.640 -0.001 0.000 0.211 30 D C 1.588 177.841 176.300 -0.078 0.000 0.964 30 D CA 0.444 54.453 54.000 0.015 0.000 0.877 30 D CB 0.171 40.972 40.800 0.002 0.000 0.924 30 D HN 0.168 nan 8.370 nan 0.000 0.515 31 R N -1.114 119.245 120.500 -0.234 0.000 2.189 31 R HA 0.019 4.359 4.340 -0.001 0.000 0.223 31 R C 0.113 176.145 176.300 -0.447 0.000 1.092 31 R CA 0.460 56.307 56.100 -0.422 0.000 0.989 31 R CB 0.019 29.894 30.300 -0.707 0.000 0.876 31 R HN 0.177 nan 8.270 nan 0.000 0.457 32 F N 0.529 120.518 119.950 0.065 0.000 2.470 32 F HA 0.279 4.806 4.527 -0.000 0.000 0.329 32 F C 0.309 176.108 175.800 -0.001 0.000 1.072 32 F CA -1.073 56.928 58.000 0.002 0.000 0.989 32 F CB 1.450 40.425 39.000 -0.041 0.000 1.193 32 F HN -0.053 nan 8.300 nan 0.000 0.481 33 E N 0.508 120.796 120.200 0.147 0.000 2.433 33 E HA 0.854 5.203 4.350 -0.001 0.000 0.278 33 E C -0.738 175.706 176.600 -0.261 0.000 0.976 33 E CA -1.314 55.110 56.400 0.041 0.000 0.793 33 E CB 2.511 32.310 29.700 0.164 0.000 1.311 33 E HN 0.930 nan 8.360 nan 0.000 0.460 34 G N -0.036 108.349 108.800 -0.692 0.000 2.369 34 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.307 34 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.307 34 G C -0.615 173.488 174.900 -1.328 0.000 1.327 34 G CA -0.336 43.885 45.100 -1.464 0.000 0.963 34 G HN 0.668 nan 8.290 nan 0.000 0.590 35 Y N -0.145 119.260 120.300 -1.492 0.000 2.165 35 Y HA -0.139 4.410 4.550 -0.002 0.000 0.286 35 Y C 2.966 178.697 175.900 -0.281 0.000 1.155 35 Y CA 3.120 60.810 58.100 -0.682 0.000 1.164 35 Y CB -0.264 38.074 38.460 -0.205 0.000 0.978 35 Y HN 0.551 nan 8.280 nan 0.000 0.513 36 C N -0.102 119.176 119.300 -0.037 0.000 2.446 36 C HA -0.083 4.376 4.460 -0.001 0.000 0.279 36 C C 2.636 177.492 174.990 -0.223 0.000 1.366 36 C CA 0.770 59.720 59.018 -0.113 0.000 1.763 36 C CB -1.393 26.323 27.740 -0.040 0.000 1.929 36 C HN 0.585 nan 8.230 nan 0.000 0.509 37 L N 0.563 121.663 121.223 -0.206 0.000 2.109 37 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 37 L C 2.203 179.009 176.870 -0.106 0.000 1.086 37 L CA 1.490 56.252 54.840 -0.129 0.000 0.760 37 L CB -0.561 41.473 42.059 -0.041 0.000 0.910 37 L HN 0.214 nan 8.230 nan 0.000 0.437 38 D N -0.271 120.061 120.400 -0.113 0.000 2.097 38 D HA -0.187 4.452 4.640 -0.001 0.000 0.195 38 D C 2.064 178.258 176.300 -0.176 0.000 0.989 38 D CA 1.053 55.018 54.000 -0.060 0.000 0.827 38 D CB -0.250 40.581 40.800 0.052 0.000 0.966 38 D HN 0.095 nan 8.370 nan 0.000 0.456 39 L N 0.483 121.509 121.223 -0.330 0.000 2.042 39 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 39 L C 2.032 178.750 176.870 -0.254 0.000 1.076 39 L CA 1.377 56.008 54.840 -0.348 0.000 0.749 39 L CB -0.639 41.110 42.059 -0.516 0.000 0.893 39 L HN 0.030 nan 8.230 nan 0.000 0.432 40 L N -0.412 120.648 121.223 -0.272 0.000 2.093 40 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 40 L C 2.528 179.206 176.870 -0.320 0.000 1.085 40 L CA 1.833 56.474 54.840 -0.332 0.000 0.755 40 L CB -0.772 40.996 42.059 -0.485 0.000 0.904 40 L HN 0.341 nan 8.230 nan 0.000 0.435 41 K N -0.891 119.410 120.400 -0.164 0.000 2.057 41 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 41 K C 2.000 178.547 176.600 -0.089 0.000 1.049 41 K CA 1.283 57.553 56.287 -0.028 0.000 0.931 41 K CB 0.025 32.550 32.500 0.041 0.000 0.714 41 K HN 0.298 nan 8.250 nan 0.000 0.440 42 E N 0.780 120.916 120.200 -0.106 0.000 2.051 42 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 42 E C 2.106 178.633 176.600 -0.121 0.000 0.991 42 E CA 1.119 57.462 56.400 -0.095 0.000 0.799 42 E CB -0.179 29.471 29.700 -0.083 0.000 0.748 42 E HN 0.347 nan 8.360 nan 0.000 0.449 43 L N 1.267 122.406 121.223 -0.140 0.000 2.083 43 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 43 L C 2.730 179.361 176.870 -0.397 0.000 1.083 43 L CA 1.491 56.262 54.840 -0.114 0.000 0.752 43 L CB -0.680 41.405 42.059 0.045 0.000 0.899 43 L HN 0.131 nan 8.230 nan 0.000 0.433 44 S N -0.298 114.985 115.700 -0.695 0.000 2.383 44 S HA -0.145 4.324 4.470 -0.001 0.000 0.227 44 S C 1.809 176.099 174.600 -0.517 0.000 1.026 44 S CA 1.176 58.666 58.200 -1.184 0.000 0.981 44 S CB -0.430 62.354 63.200 -0.694 0.000 0.818 44 S HN 0.392 nan 8.310 nan 0.000 0.472 45 N N 2.096 120.640 118.700 -0.259 0.000 2.080 45 N HA 0.097 4.836 4.740 -0.001 0.000 0.189 45 N C 1.791 177.241 175.510 -0.100 0.000 1.036 45 N CA 1.590 54.560 53.050 -0.134 0.000 0.846 45 N CB -0.637 37.804 38.487 -0.077 0.000 1.015 45 N HN 0.466 nan 8.380 nan 0.000 0.423 46 I N 0.809 121.325 120.570 -0.089 0.000 2.163 46 I HA -0.230 3.939 4.170 -0.001 0.000 0.243 46 I C 1.853 177.967 176.117 -0.005 0.000 1.085 46 I CA 1.072 62.353 61.300 -0.033 0.000 1.347 46 I CB -0.135 37.860 38.000 -0.009 0.000 1.044 46 I HN 0.071 nan 8.210 nan 0.000 0.408 47 L N -0.012 121.203 121.223 -0.012 0.000 2.375 47 L HA 0.173 4.513 4.340 -0.001 0.000 0.215 47 L C 1.177 178.111 176.870 0.106 0.000 1.108 47 L CA 0.489 55.395 54.840 0.110 0.000 0.830 47 L CB -0.428 41.828 42.059 0.329 0.000 0.959 47 L HN 0.484 nan 8.230 nan 0.000 0.457 48 G N 1.451 110.229 108.800 -0.036 0.000 2.368 48 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.290 48 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.290 48 G C -0.307 174.668 174.900 0.124 0.000 1.098 48 G CA 0.202 45.308 45.100 0.011 0.000 1.073 48 G HN 0.317 nan 8.290 nan 0.000 0.511 49 F N -1.730 118.280 119.950 0.099 0.000 2.603 49 F HA 0.884 5.411 4.527 -0.001 0.000 0.317 49 F C -0.287 175.581 175.800 0.113 0.000 1.066 49 F CA -2.385 55.674 58.000 0.098 0.000 0.941 49 F CB 1.201 40.250 39.000 0.082 0.000 1.291 49 F HN 0.091 nan 8.300 nan 0.000 0.472 50 L N 2.014 123.456 121.223 0.364 0.000 2.358 50 L HA 0.637 4.977 4.340 -0.001 0.000 0.268 50 L C -1.006 176.083 176.870 0.366 0.000 1.032 50 L CA -1.194 53.762 54.840 0.194 0.000 0.805 50 L CB 1.782 43.867 42.059 0.044 0.000 1.253 50 L HN 0.883 nan 8.230 nan 0.000 0.452 51 Y N -1.659 118.743 120.300 0.171 0.000 2.609 51 Y HA 0.606 5.156 4.550 -0.001 0.000 0.336 51 Y C -1.516 174.426 175.900 0.069 0.000 1.129 51 Y CA -1.395 56.781 58.100 0.127 0.000 1.040 51 Y CB 1.377 39.959 38.460 0.203 0.000 1.310 51 Y HN 0.357 nan 8.280 nan 0.000 0.460 52 D N 1.588 122.110 120.400 0.204 0.000 2.549 52 D HA 0.405 5.044 4.640 -0.001 0.000 0.251 52 D C -1.471 174.927 176.300 0.164 0.000 1.153 52 D CA -0.320 53.759 54.000 0.133 0.000 0.861 52 D CB 2.438 43.277 40.800 0.064 0.000 1.207 52 D HN 0.546 nan 8.370 nan 0.000 0.543 53 V N 4.865 124.893 119.914 0.191 0.000 2.408 53 V HA 0.288 4.407 4.120 -0.001 0.000 0.267 53 V C 0.268 176.375 176.094 0.021 0.000 1.047 53 V CA -0.197 62.137 62.300 0.057 0.000 0.937 53 V CB 0.849 32.661 31.823 -0.019 0.000 0.999 53 V HN 0.347 nan 8.190 nan 0.000 0.472 54 K N 5.684 126.048 120.400 -0.061 0.000 2.463 54 K HA 0.562 4.881 4.320 -0.001 0.000 0.255 54 K C -0.931 175.600 176.600 -0.114 0.000 0.942 54 K CA -0.654 55.615 56.287 -0.030 0.000 0.814 54 K CB 2.172 34.672 32.500 0.000 0.000 1.122 54 K HN 0.495 nan 8.250 nan 0.000 0.425 55 L N 2.601 123.766 121.223 -0.096 0.000 2.490 55 L HA 0.069 4.408 4.340 -0.001 0.000 0.274 55 L C 0.608 177.430 176.870 -0.080 0.000 1.201 55 L CA -0.387 54.378 54.840 -0.126 0.000 0.869 55 L CB 0.593 42.620 42.059 -0.052 0.000 1.123 55 L HN 0.397 nan 8.230 nan 0.000 0.484 56 V N 6.738 126.584 119.914 -0.113 0.000 2.540 56 V HA 0.008 4.128 4.120 -0.001 0.000 0.297 56 V C -1.184 174.883 176.094 -0.046 0.000 1.024 56 V CA -0.802 61.448 62.300 -0.082 0.000 1.105 56 V CB 1.223 32.980 31.823 -0.109 0.000 0.938 56 V HN 0.671 nan 8.190 nan 0.000 0.482 57 P HA -0.104 nan 4.420 nan 0.000 0.217 57 P C 0.875 178.178 177.300 0.004 0.000 1.150 57 P CA 1.399 64.500 63.100 0.002 0.000 0.832 57 P CB 0.056 31.761 31.700 0.009 0.000 0.787 58 D N -1.680 118.721 120.400 0.000 0.000 2.349 58 D HA 0.075 4.714 4.640 -0.001 0.000 0.224 58 D C 1.372 177.673 176.300 0.001 0.000 1.029 58 D CA 0.594 54.599 54.000 0.009 0.000 0.879 58 D CB -1.131 39.681 40.800 0.021 0.000 0.906 58 D HN 0.191 nan 8.370 nan 0.000 0.528 59 G N 0.056 108.841 108.800 -0.025 0.000 2.168 59 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.257 59 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.257 59 G C 0.096 174.958 174.900 -0.064 0.000 0.997 59 G CA 0.540 45.613 45.100 -0.046 0.000 0.708 59 G HN 0.515 nan 8.290 nan 0.000 0.520 60 K N -1.618 118.751 120.400 -0.052 0.000 2.221 60 K HA 0.626 4.945 4.320 -0.001 0.000 0.243 60 K C 0.631 177.191 176.600 -0.067 0.000 0.968 60 K CA -1.054 55.231 56.287 -0.004 0.000 0.846 60 K CB 1.172 33.714 32.500 0.071 0.000 1.141 60 K HN 0.008 nan 8.250 nan 0.000 0.434 61 Y N 0.461 120.787 120.300 0.044 0.000 2.153 61 Y HA 0.089 4.638 4.550 -0.002 0.000 0.289 61 Y C 1.103 177.058 175.900 0.091 0.000 1.119 61 Y CA 1.137 59.264 58.100 0.044 0.000 1.116 61 Y CB 0.511 38.998 38.460 0.045 0.000 1.004 61 Y HN 0.793 nan 8.280 nan 0.000 0.501 62 G N -0.653 108.334 108.800 0.311 0.000 2.404 62 G HA2 0.471 4.430 3.960 -0.001 0.000 0.230 62 G HA3 0.471 4.430 3.960 -0.001 0.000 0.230 62 G C -1.636 173.517 174.900 0.422 0.000 1.516 62 G CA -0.512 44.796 45.100 0.346 0.000 1.026 62 G HN 0.447 nan 8.290 nan 0.000 0.660 63 A N 2.005 124.978 122.820 0.255 0.000 2.569 63 A HA 0.933 5.253 4.320 -0.001 0.000 0.290 63 A C -0.414 176.804 177.584 -0.610 0.000 1.136 63 A CA -0.607 51.359 52.037 -0.118 0.000 0.710 63 A CB 2.032 20.983 19.000 -0.083 0.000 1.303 63 A HN 0.986 nan 8.150 nan 0.000 0.413 64 Q N 0.831 119.966 119.800 -1.109 0.000 2.293 64 Q HA 0.371 4.710 4.340 -0.001 0.000 0.261 64 Q C -0.387 175.307 176.000 -0.509 0.000 0.960 64 Q CA -0.780 54.331 55.803 -1.153 0.000 0.882 64 Q CB 0.921 28.737 28.738 -1.537 0.000 1.275 64 Q HN 0.889 nan 8.270 nan 0.000 0.445 65 N N 2.268 120.776 118.700 -0.321 0.000 2.327 65 N HA -0.004 4.735 4.740 -0.001 0.000 0.257 65 N C -0.129 175.297 175.510 -0.141 0.000 1.281 65 N CA -0.122 52.828 53.050 -0.165 0.000 0.942 65 N CB 0.410 38.844 38.487 -0.088 0.000 1.199 65 N HN 0.444 nan 8.380 nan 0.000 0.532 66 D N -0.948 119.408 120.400 -0.074 0.000 2.378 66 D HA -0.052 4.588 4.640 -0.001 0.000 0.227 66 D C 0.529 176.805 176.300 -0.041 0.000 1.012 66 D CA 0.852 54.822 54.000 -0.050 0.000 0.905 66 D CB -0.052 40.740 40.800 -0.015 0.000 0.895 66 D HN 0.621 nan 8.370 nan 0.000 0.532 67 K N -0.621 119.752 120.400 -0.045 0.000 2.393 67 K HA 0.237 4.556 4.320 -0.001 0.000 0.193 67 K C 1.278 177.861 176.600 -0.028 0.000 1.026 67 K CA 0.493 56.764 56.287 -0.026 0.000 1.064 67 K CB 0.842 33.332 32.500 -0.017 0.000 0.833 67 K HN 0.072 nan 8.250 nan 0.000 0.521 68 G N 1.914 110.675 108.800 -0.065 0.000 2.176 68 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.232 68 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.232 68 G C -0.489 174.384 174.900 -0.046 0.000 0.986 68 G CA -0.295 44.773 45.100 -0.053 0.000 0.643 68 G HN 0.357 nan 8.290 nan 0.000 0.522 69 E N -0.446 119.712 120.200 -0.071 0.000 2.227 69 E HA 0.486 4.835 4.350 -0.001 0.000 0.282 69 E C -0.132 176.420 176.600 -0.080 0.000 1.015 69 E CA -0.798 55.600 56.400 -0.003 0.000 0.823 69 E CB 0.815 30.522 29.700 0.012 0.000 1.081 69 E HN 0.369 nan 8.360 nan 0.000 0.396 70 W N 2.433 123.740 121.300 0.012 0.000 2.298 70 W HA 0.224 4.883 4.660 -0.002 0.000 0.358 70 W C 0.520 177.046 176.519 0.013 0.000 1.241 70 W CA -0.079 57.273 57.345 0.012 0.000 1.385 70 W CB 0.733 30.197 29.460 0.007 0.000 1.225 70 W HN 0.583 nan 8.180 nan 0.000 0.654 71 N N -0.321 118.569 118.700 0.317 0.000 3.278 71 N HA 0.753 5.492 4.740 -0.001 0.000 0.307 71 N C 0.193 175.813 175.510 0.184 0.000 1.551 71 N CA -0.168 52.992 53.050 0.183 0.000 0.794 71 N CB 0.253 38.805 38.487 0.109 0.000 1.770 71 N HN 0.771 nan 8.380 nan 0.000 0.612 72 G N -0.395 108.467 108.800 0.103 0.000 2.569 72 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.259 72 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.259 72 G C 0.558 175.471 174.900 0.023 0.000 1.263 72 G CA 0.500 45.637 45.100 0.062 0.000 0.928 72 G HN 0.675 nan 8.290 nan 0.000 0.572 73 M N -0.445 119.147 119.600 -0.014 0.000 2.229 73 M HA -0.052 4.427 4.480 -0.001 0.000 0.264 73 M C 2.792 179.054 176.300 -0.064 0.000 1.063 73 M CA 1.778 57.043 55.300 -0.059 0.000 1.114 73 M CB -0.417 32.130 32.600 -0.089 0.000 1.387 73 M HN 0.380 nan 8.290 nan 0.000 0.420 74 V N 0.574 120.468 119.914 -0.033 0.000 2.287 74 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 74 V C 2.321 178.326 176.094 -0.149 0.000 1.053 74 V CA 2.000 64.211 62.300 -0.147 0.000 1.027 74 V CB -0.709 31.008 31.823 -0.178 0.000 0.646 74 V HN 0.394 nan 8.190 nan 0.000 0.447 75 K N 0.111 120.513 120.400 0.003 0.000 2.148 75 K HA -0.151 4.168 4.320 -0.001 0.000 0.204 75 K C 2.027 178.623 176.600 -0.007 0.000 1.050 75 K CA 1.188 57.498 56.287 0.037 0.000 0.942 75 K CB -0.231 32.349 32.500 0.133 0.000 0.724 75 K HN 0.395 nan 8.250 nan 0.000 0.446 76 E N 0.445 120.630 120.200 -0.025 0.000 2.110 76 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 76 E C 1.993 178.559 176.600 -0.056 0.000 0.988 76 E CA 1.144 57.523 56.400 -0.034 0.000 0.804 76 E CB -0.179 29.491 29.700 -0.050 0.000 0.745 76 E HN 0.365 nan 8.360 nan 0.000 0.458 77 L N 0.206 121.366 121.223 -0.105 0.000 2.044 77 L HA -0.074 4.265 4.340 -0.001 0.000 0.205 77 L C 2.575 179.368 176.870 -0.127 0.000 1.075 77 L CA 0.677 55.432 54.840 -0.141 0.000 0.747 77 L CB -0.372 41.562 42.059 -0.209 0.000 0.903 77 L HN 0.051 nan 8.230 nan 0.000 0.435 78 I N 0.134 120.626 120.570 -0.130 0.000 2.264 78 I HA -0.279 3.890 4.170 -0.001 0.000 0.248 78 I C 0.889 177.047 176.117 0.068 0.000 1.111 78 I CA 1.234 62.481 61.300 -0.087 0.000 1.382 78 I CB -0.264 37.663 38.000 -0.123 0.000 1.060 78 I HN 0.228 nan 8.210 nan 0.000 0.418 79 D N 0.088 120.533 120.400 0.076 0.000 2.413 79 D HA 0.036 4.675 4.640 -0.001 0.000 0.237 79 D C 0.395 176.836 176.300 0.235 0.000 1.171 79 D CA 0.241 54.327 54.000 0.144 0.000 0.839 79 D CB -0.539 40.295 40.800 0.056 0.000 0.950 79 D HN 0.334 nan 8.370 nan 0.000 0.499 80 H N -1.214 117.828 119.070 -0.048 0.000 3.010 80 H HA -0.214 4.342 4.556 -0.001 0.000 0.272 80 H C 0.993 176.297 175.328 -0.041 0.000 1.151 80 H CA 0.556 56.578 56.048 -0.042 0.000 1.159 80 H CB -0.734 29.011 29.762 -0.029 0.000 1.295 80 H HN 0.309 nan 8.280 nan 0.000 0.344 81 R N 0.277 120.810 120.500 0.056 0.000 2.334 81 R HA 0.497 4.836 4.340 -0.001 0.000 0.216 81 R C 0.495 176.781 176.300 -0.024 0.000 0.905 81 R CA 0.662 56.770 56.100 0.014 0.000 1.064 81 R CB 1.078 31.385 30.300 0.011 0.000 1.046 81 R HN 0.238 nan 8.270 nan 0.000 0.508 82 A N -0.108 122.681 122.820 -0.052 0.000 2.589 82 A HA 0.288 4.607 4.320 -0.001 0.000 0.296 82 A C -0.782 176.731 177.584 -0.118 0.000 1.062 82 A CA -0.822 51.164 52.037 -0.085 0.000 0.686 82 A CB 1.478 20.420 19.000 -0.096 0.000 1.282 82 A HN -0.039 nan 8.150 nan 0.000 0.404 83 D N 0.159 120.468 120.400 -0.151 0.000 2.216 83 D HA 0.193 4.832 4.640 -0.001 0.000 0.208 83 D C 0.213 176.377 176.300 -0.227 0.000 0.960 83 D CA 1.292 55.172 54.000 -0.200 0.000 0.861 83 D CB 0.309 40.938 40.800 -0.286 0.000 0.985 83 D HN 0.456 nan 8.370 nan 0.000 0.493 84 L N -0.200 120.887 121.223 -0.227 0.000 2.424 84 L HA 0.593 4.932 4.340 -0.001 0.000 0.258 84 L C -1.079 175.689 176.870 -0.170 0.000 0.995 84 L CA -1.117 53.598 54.840 -0.209 0.000 0.821 84 L CB 2.493 44.397 42.059 -0.258 0.000 1.383 84 L HN -0.261 nan 8.230 nan 0.000 0.410 85 A N 2.034 124.768 122.820 -0.143 0.000 2.293 85 A HA 0.684 5.003 4.320 -0.001 0.000 0.312 85 A C -0.716 176.825 177.584 -0.071 0.000 1.309 85 A CA -0.407 51.559 52.037 -0.118 0.000 0.839 85 A CB 0.826 19.757 19.000 -0.116 0.000 1.155 85 A HN 0.357 nan 8.150 nan 0.000 0.501 86 V N 2.472 122.326 119.914 -0.100 0.000 2.275 86 V HA 0.696 4.815 4.120 -0.001 0.000 0.272 86 V C 0.393 176.436 176.094 -0.085 0.000 1.028 86 V CA 0.511 62.763 62.300 -0.080 0.000 0.810 86 V CB 0.043 31.774 31.823 -0.153 0.000 1.043 86 V HN 1.231 nan 8.190 nan 0.000 0.453 87 A N 6.361 129.178 122.820 -0.004 0.000 2.581 87 A HA 0.877 5.196 4.320 -0.001 0.000 0.290 87 A C -2.987 174.568 177.584 -0.048 0.000 1.119 87 A CA -1.200 50.802 52.037 -0.058 0.000 0.670 87 A CB 1.661 20.591 19.000 -0.116 0.000 1.280 87 A HN 0.386 nan 8.150 nan 0.000 0.425 88 P HA 0.258 nan 4.420 nan 0.000 0.235 88 P C -0.823 176.069 177.300 -0.680 0.000 1.765 88 P CA 0.215 62.650 63.100 -1.108 0.000 1.034 88 P CB -0.422 30.189 31.700 -1.815 0.000 1.984 89 L N 2.481 123.604 121.223 -0.167 0.000 2.257 89 L HA 0.322 4.661 4.340 -0.001 0.000 0.290 89 L C 0.105 177.106 176.870 0.219 0.000 1.044 89 L CA 0.143 55.070 54.840 0.145 0.000 0.810 89 L CB 0.806 43.024 42.059 0.264 0.000 1.193 89 L HN -0.015 nan 8.230 nan 0.000 0.425 90 T N 6.216 120.874 114.554 0.172 0.000 2.884 90 T HA 0.371 4.721 4.350 -0.001 0.000 0.298 90 T C 0.473 175.028 174.700 -0.243 0.000 0.998 90 T CA -0.050 62.079 62.100 0.048 0.000 1.124 90 T CB 0.267 69.135 68.868 0.001 0.000 0.931 90 T HN 0.401 nan 8.240 nan 0.000 0.531 91 I N 4.338 124.573 120.570 -0.559 0.000 2.379 91 I HA 0.238 4.407 4.170 -0.001 0.000 0.290 91 I C 1.011 176.828 176.117 -0.500 0.000 1.063 91 I CA -0.148 60.498 61.300 -1.090 0.000 1.351 91 I CB 0.167 37.664 38.000 -0.838 0.000 1.410 91 I HN 0.714 nan 8.210 nan 0.000 0.505 92 T N 1.922 116.274 114.554 -0.338 0.000 2.906 92 T HA 0.298 4.647 4.350 -0.001 0.000 0.295 92 T C 0.714 175.407 174.700 -0.012 0.000 1.075 92 T CA -0.750 61.283 62.100 -0.111 0.000 1.005 92 T CB 1.305 70.118 68.868 -0.091 0.000 1.136 92 T HN 0.540 nan 8.240 nan 0.000 0.498 93 Y N 2.100 122.406 120.300 0.010 0.000 2.274 93 Y HA 0.006 4.556 4.550 -0.000 0.000 0.290 93 Y C 2.156 178.111 175.900 0.091 0.000 1.145 93 Y CA 1.376 59.499 58.100 0.038 0.000 1.203 93 Y CB -1.354 37.116 38.460 0.017 0.000 0.984 93 Y HN 0.437 nan 8.280 nan 0.000 0.533 94 V N -0.114 119.484 119.914 -0.527 0.000 2.427 94 V HA -0.157 3.963 4.120 -0.001 0.000 0.248 94 V C 2.252 178.426 176.094 0.134 0.000 1.051 94 V CA 1.762 63.954 62.300 -0.180 0.000 1.048 94 V CB -0.773 30.918 31.823 -0.220 0.000 0.666 94 V HN 0.374 nan 8.190 nan 0.000 0.456 95 R N -0.121 120.456 120.500 0.128 0.000 2.093 95 R HA 0.019 4.358 4.340 -0.001 0.000 0.224 95 R C 2.431 178.792 176.300 0.101 0.000 1.101 95 R CA 1.166 57.317 56.100 0.085 0.000 0.979 95 R CB -0.334 30.121 30.300 0.260 0.000 0.877 95 R HN 0.503 nan 8.270 nan 0.000 0.441 96 E N 1.134 121.469 120.200 0.225 0.000 2.267 96 E HA -0.190 4.159 4.350 -0.001 0.000 0.197 96 E C 1.434 178.087 176.600 0.089 0.000 0.998 96 E CA 1.139 57.655 56.400 0.193 0.000 0.830 96 E CB 0.077 29.891 29.700 0.189 0.000 0.751 96 E HN 0.351 nan 8.360 nan 0.000 0.491 97 K N 0.241 120.693 120.400 0.086 0.000 2.365 97 K HA -0.054 4.265 4.320 -0.001 0.000 0.199 97 K C 2.031 178.634 176.600 0.004 0.000 1.045 97 K CA 1.100 57.431 56.287 0.073 0.000 0.962 97 K CB 0.329 32.907 32.500 0.129 0.000 0.759 97 K HN 0.097 nan 8.250 nan 0.000 0.469 98 V N -2.062 117.794 119.914 -0.097 0.000 3.539 98 V HA 0.282 4.401 4.120 -0.001 0.000 0.262 98 V C 0.583 176.514 176.094 -0.271 0.000 1.381 98 V CA -0.430 61.739 62.300 -0.219 0.000 1.060 98 V CB -0.273 31.275 31.823 -0.459 0.000 0.842 98 V HN 0.165 nan 8.190 nan 0.000 0.445 99 I N -2.660 117.743 120.570 -0.279 0.000 3.264 99 I HA 0.810 4.980 4.170 -0.001 0.000 0.315 99 I C -1.498 174.461 176.117 -0.263 0.000 1.154 99 I CA -0.795 60.311 61.300 -0.323 0.000 0.962 99 I CB 2.166 39.873 38.000 -0.489 0.000 1.265 99 I HN -0.180 nan 8.210 nan 0.000 0.463 100 D N 0.990 121.215 120.400 -0.292 0.000 2.299 100 D HA 0.672 5.312 4.640 -0.001 0.000 0.243 100 D C -1.373 174.766 176.300 -0.268 0.000 0.982 100 D CA 0.126 54.035 54.000 -0.151 0.000 0.924 100 D CB 2.014 42.769 40.800 -0.075 0.000 1.238 100 D HN 0.377 nan 8.370 nan 0.000 0.484 101 F N -0.193 119.750 119.950 -0.011 0.000 2.599 101 F HA 0.305 4.829 4.527 -0.005 0.000 0.311 101 F C 0.791 176.608 175.800 0.027 0.000 1.076 101 F CA -0.933 57.073 58.000 0.009 0.000 0.937 101 F CB 1.576 40.580 39.000 0.007 0.000 1.282 101 F HN 0.153 nan 8.300 nan 0.000 0.460 102 S N 1.315 117.173 115.700 0.263 0.000 2.624 102 S HA 0.415 4.884 4.470 -0.001 0.000 0.263 102 S C -0.127 174.574 174.600 0.170 0.000 1.287 102 S CA -1.013 57.300 58.200 0.188 0.000 0.990 102 S CB 0.630 63.949 63.200 0.198 0.000 0.950 102 S HN 0.387 nan 8.310 nan 0.000 0.561 103 K N 1.433 121.905 120.400 0.120 0.000 2.336 103 K HA 0.287 4.606 4.320 -0.001 0.000 0.262 103 K C -2.469 174.180 176.600 0.081 0.000 0.992 103 K CA -1.794 54.537 56.287 0.074 0.000 0.927 103 K CB -0.627 31.909 32.500 0.061 0.000 0.956 103 K HN 0.494 nan 8.250 nan 0.000 0.495 104 P HA 0.034 nan 4.420 nan 0.000 0.271 104 P C 0.172 177.483 177.300 0.019 0.000 1.216 104 P CA -0.012 63.039 63.100 -0.082 0.000 0.776 104 P CB 0.095 31.697 31.700 -0.164 0.000 0.881 105 F N 0.462 120.488 119.950 0.126 0.000 2.749 105 F HA 0.496 5.022 4.527 -0.001 0.000 0.300 105 F C 0.586 176.476 175.800 0.150 0.000 1.103 105 F CA -0.264 57.832 58.000 0.160 0.000 1.342 105 F CB 0.115 39.254 39.000 0.232 0.000 1.098 105 F HN 0.118 nan 8.300 nan 0.000 0.586 106 M N 1.256 120.742 119.600 -0.191 0.000 2.471 106 M HA 0.427 4.906 4.480 -0.001 0.000 0.284 106 M C -1.336 174.766 176.300 -0.330 0.000 1.203 106 M CA -0.462 54.751 55.300 -0.144 0.000 0.915 106 M CB 2.219 34.807 32.600 -0.019 0.000 1.734 106 M HN 0.131 nan 8.290 nan 0.000 0.485 107 T N 1.913 116.301 114.554 -0.277 0.000 2.940 107 T HA 0.909 5.258 4.350 -0.001 0.000 0.288 107 T C -0.602 173.889 174.700 -0.348 0.000 1.033 107 T CA -0.652 61.259 62.100 -0.315 0.000 1.033 107 T CB 1.688 70.435 68.868 -0.202 0.000 1.079 107 T HN 0.899 nan 8.240 nan 0.000 0.496 108 L N -1.997 119.013 121.223 -0.356 0.000 3.041 108 L HA 0.969 5.308 4.340 -0.001 0.000 0.278 108 L C -0.540 176.178 176.870 -0.254 0.000 1.051 108 L CA -1.087 53.571 54.840 -0.303 0.000 0.957 108 L CB 1.113 42.930 42.059 -0.403 0.000 1.538 108 L HN 1.099 nan 8.230 nan 0.000 0.393 109 G N -0.159 108.520 108.800 -0.201 0.000 2.690 109 G HA2 0.688 4.647 3.960 -0.001 0.000 0.293 109 G HA3 0.688 4.647 3.960 -0.001 0.000 0.293 109 G C -1.363 173.424 174.900 -0.187 0.000 1.399 109 G CA -0.993 43.983 45.100 -0.206 0.000 0.890 109 G HN 0.716 nan 8.290 nan 0.000 0.485 110 I N 1.314 121.732 120.570 -0.253 0.000 2.648 110 I HA 0.338 4.507 4.170 -0.001 0.000 0.284 110 I C 0.880 176.912 176.117 -0.141 0.000 1.153 110 I CA 0.611 61.783 61.300 -0.214 0.000 1.426 110 I CB 1.359 39.139 38.000 -0.367 0.000 1.381 110 I HN 0.451 nan 8.210 nan 0.000 0.571 111 S N 5.895 121.557 115.700 -0.065 0.000 2.998 111 S HA 0.711 5.180 4.470 -0.001 0.000 0.321 111 S C -0.923 173.672 174.600 -0.009 0.000 1.171 111 S CA -0.644 57.535 58.200 -0.035 0.000 0.882 111 S CB 1.149 64.339 63.200 -0.017 0.000 1.301 111 S HN 0.393 nan 8.310 nan 0.000 0.629 112 I N 1.965 122.533 120.570 -0.003 0.000 2.498 112 I HA 0.494 4.663 4.170 -0.001 0.000 0.290 112 I C -1.337 174.805 176.117 0.041 0.000 1.032 112 I CA -0.698 60.597 61.300 -0.008 0.000 1.073 112 I CB 1.941 39.904 38.000 -0.062 0.000 1.251 112 I HN 0.441 nan 8.210 nan 0.000 0.426 113 L N 7.749 129.015 121.223 0.071 0.000 2.307 113 L HA 0.618 4.957 4.340 -0.001 0.000 0.284 113 L C -1.477 175.515 176.870 0.202 0.000 1.023 113 L CA -0.055 54.859 54.840 0.124 0.000 0.810 113 L CB 1.086 43.224 42.059 0.132 0.000 1.231 113 L HN 0.515 nan 8.230 nan 0.000 0.423 114 Y N 3.448 123.766 120.300 0.031 0.000 2.725 114 Y HA 0.558 5.108 4.550 -0.001 0.000 0.333 114 Y C -0.677 175.248 175.900 0.041 0.000 1.242 114 Y CA -1.293 56.826 58.100 0.032 0.000 1.059 114 Y CB 1.419 39.883 38.460 0.007 0.000 1.306 114 Y HN 0.639 nan 8.280 nan 0.000 0.454 115 R N 2.304 122.568 120.500 -0.393 0.000 2.615 115 R HA 0.338 4.677 4.340 -0.001 0.000 0.270 115 R C -0.445 175.706 176.300 -0.249 0.000 1.081 115 R CA -0.721 55.201 56.100 -0.296 0.000 1.154 115 R CB 0.597 30.706 30.300 -0.319 0.000 1.063 115 R HN 0.545 nan 8.270 nan 0.000 0.519 116 K N -0.003 120.332 120.400 -0.109 0.000 2.149 116 K HA 0.106 4.425 4.320 -0.001 0.000 0.245 116 K C 1.036 177.608 176.600 -0.047 0.000 1.024 116 K CA 0.616 56.878 56.287 -0.042 0.000 0.899 116 K CB 0.380 32.870 32.500 -0.017 0.000 1.038 116 K HN 0.820 nan 8.250 nan 0.000 0.496 117 G N 0.245 109.047 108.800 0.003 0.000 2.228 117 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.270 117 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.270 117 G C 0.566 175.488 174.900 0.037 0.000 0.976 117 G CA 1.195 46.304 45.100 0.015 0.000 0.636 117 G HN 0.789 nan 8.290 nan 0.000 0.542 118 T N -0.792 113.803 114.554 0.068 0.000 2.887 118 T HA 0.496 4.845 4.350 -0.001 0.000 0.371 118 T C 0.073 174.854 174.700 0.136 0.000 1.126 118 T CA 0.656 62.841 62.100 0.141 0.000 1.043 118 T CB 0.328 69.426 68.868 0.384 0.000 1.362 118 T HN 0.116 nan 8.240 nan 0.000 0.525 119 P HA 0.341 nan 4.420 nan 0.000 0.214 119 P C 0.393 177.716 177.300 0.038 0.000 1.144 119 P CA -0.156 62.989 63.100 0.075 0.000 0.884 119 P CB -0.141 31.594 31.700 0.059 0.000 0.784 120 I N 2.464 123.034 120.570 -0.000 0.000 2.906 120 I HA -0.112 4.057 4.170 -0.001 0.000 0.301 120 I C 0.749 176.831 176.117 -0.058 0.000 1.221 120 I CA 1.162 62.401 61.300 -0.103 0.000 1.435 120 I CB -0.290 37.520 38.000 -0.317 0.000 1.345 120 I HN 0.141 nan 8.210 nan 0.000 0.558 121 D N 3.238 123.601 120.400 -0.061 0.000 2.479 121 D HA 0.084 4.723 4.640 -0.001 0.000 0.216 121 D C 0.554 176.827 176.300 -0.045 0.000 1.110 121 D CA 0.417 54.396 54.000 -0.035 0.000 0.841 121 D CB 0.942 41.729 40.800 -0.021 0.000 1.040 121 D HN 0.661 nan 8.370 nan 0.000 0.505 122 S N -1.124 114.532 115.700 -0.073 0.000 2.655 122 S HA 0.544 5.013 4.470 -0.001 0.000 0.266 122 S C 0.673 175.217 174.600 -0.093 0.000 1.149 122 S CA -0.172 57.993 58.200 -0.058 0.000 0.818 122 S CB 1.361 64.544 63.200 -0.030 0.000 1.130 122 S HN -0.104 nan 8.310 nan 0.000 0.476 123 A N 0.707 123.502 122.820 -0.043 0.000 1.933 123 A HA 0.005 4.324 4.320 -0.001 0.000 0.218 123 A C 1.471 179.020 177.584 -0.059 0.000 1.175 123 A CA 2.172 54.181 52.037 -0.046 0.000 0.628 123 A CB -1.556 17.541 19.000 0.161 0.000 0.814 123 A HN 0.883 nan 8.150 nan 0.000 0.444 124 D N 0.022 120.411 120.400 -0.018 0.000 2.104 124 D HA -0.146 4.493 4.640 -0.001 0.000 0.194 124 D C 1.387 177.639 176.300 -0.082 0.000 0.994 124 D CA 1.535 55.509 54.000 -0.042 0.000 0.830 124 D CB -0.131 40.649 40.800 -0.033 0.000 0.959 124 D HN 0.372 nan 8.370 nan 0.000 0.452 125 D N 0.082 120.425 120.400 -0.095 0.000 2.103 125 D HA -0.157 4.482 4.640 -0.001 0.000 0.190 125 D C 2.227 178.430 176.300 -0.163 0.000 0.997 125 D CA 0.725 54.659 54.000 -0.110 0.000 0.833 125 D CB -0.456 40.277 40.800 -0.110 0.000 0.961 125 D HN 0.220 nan 8.370 nan 0.000 0.447 126 L N 0.558 121.624 121.223 -0.260 0.000 2.012 126 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 126 L C 2.533 179.189 176.870 -0.357 0.000 1.073 126 L CA 1.330 55.919 54.840 -0.418 0.000 0.748 126 L CB -0.528 41.044 42.059 -0.811 0.000 0.891 126 L HN -0.002 nan 8.230 nan 0.000 0.431 127 A N 0.918 123.575 122.820 -0.273 0.000 2.024 127 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 127 A C 1.934 179.482 177.584 -0.059 0.000 1.164 127 A CA 1.885 53.860 52.037 -0.104 0.000 0.643 127 A CB -0.468 18.524 19.000 -0.014 0.000 0.806 127 A HN 0.597 nan 8.150 nan 0.000 0.451 128 K N -0.402 119.953 120.400 -0.075 0.000 2.500 128 K HA 0.257 4.576 4.320 -0.001 0.000 0.206 128 K C -0.195 176.374 176.600 -0.052 0.000 1.034 128 K CA -0.161 56.098 56.287 -0.047 0.000 1.179 128 K CB -0.022 32.457 32.500 -0.035 0.000 0.884 128 K HN 0.588 nan 8.250 nan 0.000 0.493 129 Q N -0.872 118.879 119.800 -0.083 0.000 2.511 129 Q HA 0.304 4.644 4.340 -0.001 0.000 0.289 129 Q C -0.053 175.864 176.000 -0.139 0.000 1.021 129 Q CA -0.850 54.908 55.803 -0.075 0.000 0.785 129 Q CB 1.415 30.115 28.738 -0.063 0.000 1.472 129 Q HN 0.067 nan 8.270 nan 0.000 0.411 130 T N -3.662 110.847 114.554 -0.076 0.000 3.087 130 T HA 0.231 4.580 4.350 -0.001 0.000 0.283 130 T C 0.928 175.660 174.700 0.054 0.000 0.956 130 T CA 0.159 62.226 62.100 -0.055 0.000 0.894 130 T CB 0.104 69.051 68.868 0.131 0.000 1.160 130 T HN 0.650 nan 8.240 nan 0.000 0.532 131 K N 1.452 121.873 120.400 0.035 0.000 2.025 131 K HA 0.154 4.473 4.320 -0.001 0.000 0.207 131 K C 0.332 176.993 176.600 0.101 0.000 1.049 131 K CA 0.735 57.063 56.287 0.069 0.000 0.933 131 K CB -0.142 32.390 32.500 0.054 0.000 0.714 131 K HN 0.458 nan 8.250 nan 0.000 0.438 132 I N 2.569 123.186 120.570 0.077 0.000 2.312 132 I HA 0.080 4.249 4.170 -0.001 0.000 0.291 132 I C 0.104 176.306 176.117 0.141 0.000 1.031 132 I CA -0.461 60.911 61.300 0.121 0.000 1.293 132 I CB 1.297 39.321 38.000 0.039 0.000 1.403 132 I HN 0.245 nan 8.210 nan 0.000 0.484 133 E N 6.907 127.248 120.200 0.235 0.000 2.390 133 E HA 0.235 4.584 4.350 -0.001 0.000 0.261 133 E C -1.515 175.179 176.600 0.157 0.000 1.076 133 E CA -0.262 56.321 56.400 0.305 0.000 0.905 133 E CB 0.839 30.769 29.700 0.383 0.000 0.984 133 E HN 0.490 nan 8.360 nan 0.000 0.427 134 Y N -0.125 120.249 120.300 0.123 0.000 2.581 134 Y HA 0.748 5.297 4.550 -0.002 0.000 0.337 134 Y C -0.303 175.565 175.900 -0.054 0.000 1.108 134 Y CA -0.555 57.375 58.100 -0.283 0.000 1.033 134 Y CB 1.304 39.585 38.460 -0.299 0.000 1.318 134 Y HN 0.592 nan 8.280 nan 0.000 0.459 135 G N 0.094 108.898 108.800 0.006 0.000 2.570 135 G HA2 0.837 4.796 3.960 -0.001 0.000 0.310 135 G HA3 0.837 4.796 3.960 -0.001 0.000 0.310 135 G C -1.928 173.071 174.900 0.165 0.000 1.266 135 G CA -0.397 44.805 45.100 0.170 0.000 0.825 135 G HN 1.472 nan 8.290 nan 0.000 0.483 136 A N -1.625 121.327 122.820 0.219 0.000 2.568 136 A HA 0.774 5.094 4.320 -0.001 0.000 0.291 136 A C -1.066 176.641 177.584 0.206 0.000 1.159 136 A CA -0.423 51.736 52.037 0.202 0.000 0.679 136 A CB 1.009 20.137 19.000 0.213 0.000 1.285 136 A HN 1.514 nan 8.150 nan 0.000 0.428 137 V N 1.828 121.847 119.914 0.174 0.000 2.521 137 V HA 0.202 4.322 4.120 -0.001 0.000 0.286 137 V C 1.058 177.253 176.094 0.168 0.000 1.034 137 V CA 0.021 62.419 62.300 0.164 0.000 1.045 137 V CB 0.728 32.643 31.823 0.152 0.000 0.974 137 V HN 0.820 nan 8.190 nan 0.000 0.480 138 R N 4.322 124.918 120.500 0.160 0.000 2.537 138 R HA 0.049 4.388 4.340 -0.001 0.000 0.280 138 R C 0.198 176.591 176.300 0.154 0.000 1.058 138 R CA 0.144 56.338 56.100 0.156 0.000 1.057 138 R CB 0.039 30.413 30.300 0.124 0.000 0.973 138 R HN 0.892 nan 8.270 nan 0.000 0.438 139 D N 1.052 121.537 120.400 0.142 0.000 3.041 139 D HA -0.141 4.498 4.640 -0.001 0.000 0.220 139 D C -0.070 176.332 176.300 0.170 0.000 1.157 139 D CA 1.569 55.646 54.000 0.129 0.000 0.876 139 D CB -1.258 39.614 40.800 0.120 0.000 1.107 139 D HN 0.759 nan 8.370 nan 0.000 0.422 140 G N -0.602 108.285 108.800 0.146 0.000 2.552 140 G HA2 0.477 4.436 3.960 -0.001 0.000 0.324 140 G HA3 0.477 4.436 3.960 -0.001 0.000 0.324 140 G C 1.086 176.019 174.900 0.054 0.000 1.217 140 G CA 0.192 45.344 45.100 0.087 0.000 0.989 140 G HN 0.107 nan 8.290 nan 0.000 0.490 141 S N -1.046 114.655 115.700 0.000 0.000 2.428 141 S HA -0.113 4.356 4.470 -0.001 0.000 0.230 141 S C 2.045 176.666 174.600 0.035 0.000 1.014 141 S CA 1.835 60.044 58.200 0.014 0.000 0.957 141 S CB -0.428 62.763 63.200 -0.014 0.000 0.784 141 S HN 0.451 nan 8.310 nan 0.000 0.499 142 T N 2.573 117.150 114.554 0.038 0.000 2.746 142 T HA -0.002 4.347 4.350 -0.001 0.000 0.267 142 T C 1.723 176.597 174.700 0.291 0.000 1.039 142 T CA 1.538 63.713 62.100 0.125 0.000 1.142 142 T CB -0.411 68.529 68.868 0.119 0.000 0.866 142 T HN 0.432 nan 8.240 nan 0.000 0.444 143 M N 0.945 120.679 119.600 0.223 0.000 2.086 143 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 143 M C 2.196 178.517 176.300 0.035 0.000 1.067 143 M CA 1.712 57.157 55.300 0.242 0.000 1.116 143 M CB -0.602 32.120 32.600 0.203 0.000 1.348 143 M HN 0.181 nan 8.290 nan 0.000 0.407 144 T N 0.632 115.173 114.554 -0.022 0.000 2.788 144 T HA -0.182 4.167 4.350 -0.001 0.000 0.268 144 T C 1.319 175.920 174.700 -0.164 0.000 1.044 144 T CA 1.643 63.650 62.100 -0.154 0.000 1.139 144 T CB -0.604 68.203 68.868 -0.101 0.000 0.867 144 T HN 0.524 nan 8.240 nan 0.000 0.454 145 F N 1.126 120.956 119.950 -0.200 0.000 2.095 145 F HA -0.091 4.434 4.527 -0.003 0.000 0.298 145 F C 1.686 177.260 175.800 -0.376 0.000 1.104 145 F CA 1.288 59.112 58.000 -0.293 0.000 1.232 145 F CB -0.475 38.293 39.000 -0.386 0.000 0.987 145 F HN 0.113 nan 8.300 nan 0.000 0.475 146 F N 0.800 120.717 119.950 -0.055 0.000 2.146 146 F HA -0.110 4.418 4.527 0.001 0.000 0.298 146 F C 2.546 178.052 175.800 -0.490 0.000 1.096 146 F CA 1.780 59.714 58.000 -0.110 0.000 1.275 146 F CB -0.767 38.378 39.000 0.241 0.000 1.008 146 F HN -0.112 nan 8.300 nan 0.000 0.480 147 K N 0.791 120.660 120.400 -0.884 0.000 2.097 147 K HA -0.172 4.147 4.320 -0.001 0.000 0.206 147 K C 1.599 177.803 176.600 -0.661 0.000 1.049 147 K CA 1.397 56.767 56.287 -1.528 0.000 0.933 147 K CB -0.021 31.595 32.500 -1.473 0.000 0.717 147 K HN 0.186 nan 8.250 nan 0.000 0.442 148 K N 0.327 120.465 120.400 -0.437 0.000 2.379 148 K HA 0.055 4.374 4.320 -0.001 0.000 0.194 148 K C 0.626 177.095 176.600 -0.218 0.000 1.031 148 K CA -0.089 56.048 56.287 -0.251 0.000 1.037 148 K CB 0.587 32.986 32.500 -0.168 0.000 0.824 148 K HN -0.029 nan 8.250 nan 0.000 0.516 149 S N 1.474 116.984 115.700 -0.317 0.000 2.560 149 S HA 0.026 4.496 4.470 -0.001 0.000 0.284 149 S C 0.803 175.350 174.600 -0.089 0.000 1.327 149 S CA -0.038 58.000 58.200 -0.270 0.000 1.055 149 S CB 0.463 63.447 63.200 -0.359 0.000 0.868 149 S HN 0.055 nan 8.310 nan 0.000 0.506 150 K N 3.679 124.036 120.400 -0.072 0.000 2.399 150 K HA 0.297 4.616 4.320 -0.001 0.000 0.204 150 K C -0.197 176.387 176.600 -0.026 0.000 1.023 150 K CA 0.036 56.305 56.287 -0.030 0.000 1.127 150 K CB 0.033 32.512 32.500 -0.036 0.000 0.856 150 K HN 0.596 nan 8.250 nan 0.000 0.514 151 I N 2.210 122.763 120.570 -0.029 0.000 2.352 151 I HA -0.067 4.102 4.170 -0.001 0.000 0.290 151 I C 1.775 177.846 176.117 -0.077 0.000 1.036 151 I CA -0.109 61.142 61.300 -0.082 0.000 1.336 151 I CB 1.426 39.346 38.000 -0.133 0.000 1.407 151 I HN 0.065 nan 8.210 nan 0.000 0.497 152 S N 2.892 118.545 115.700 -0.077 0.000 2.374 152 S HA -0.263 4.206 4.470 -0.001 0.000 0.227 152 S C 1.961 176.551 174.600 -0.017 0.000 1.037 152 S CA 2.044 60.227 58.200 -0.028 0.000 1.024 152 S CB -0.483 62.700 63.200 -0.029 0.000 0.861 152 S HN 0.799 nan 8.310 nan 0.000 0.456 153 T N 0.161 114.640 114.554 -0.125 0.000 2.788 153 T HA -0.052 4.297 4.350 -0.001 0.000 0.268 153 T C 1.466 176.231 174.700 0.109 0.000 1.044 153 T CA 1.318 63.363 62.100 -0.093 0.000 1.139 153 T CB -0.593 68.128 68.868 -0.245 0.000 0.867 153 T HN 0.710 nan 8.240 nan 0.000 0.454 154 Y N 0.721 121.137 120.300 0.194 0.000 2.337 154 Y HA 0.112 4.660 4.550 -0.003 0.000 0.293 154 Y C 2.684 178.806 175.900 0.369 0.000 1.123 154 Y CA 0.545 58.855 58.100 0.349 0.000 1.201 154 Y CB -0.004 38.558 38.460 0.169 0.000 1.011 154 Y HN 0.314 nan 8.280 nan 0.000 0.545 155 E N 0.867 121.273 120.200 0.344 0.000 2.077 155 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 155 E C 1.975 178.766 176.600 0.318 0.000 0.989 155 E CA 1.049 57.633 56.400 0.307 0.000 0.800 155 E CB -0.067 29.738 29.700 0.176 0.000 0.746 155 E HN 0.418 nan 8.360 nan 0.000 0.452 156 K N 0.331 120.881 120.400 0.249 0.000 2.002 156 K HA -0.123 4.197 4.320 -0.001 0.000 0.209 156 K C 2.223 179.002 176.600 0.298 0.000 1.048 156 K CA 1.414 57.831 56.287 0.216 0.000 0.930 156 K CB -0.116 32.472 32.500 0.148 0.000 0.714 156 K HN 0.114 nan 8.250 nan 0.000 0.438 157 M N -0.339 119.489 119.600 0.380 0.000 2.108 157 M HA -0.237 4.242 4.480 -0.001 0.000 0.261 157 M C 2.119 178.688 176.300 0.448 0.000 1.066 157 M CA 1.589 57.165 55.300 0.460 0.000 1.107 157 M CB -0.411 32.432 32.600 0.404 0.000 1.356 157 M HN 0.441 nan 8.290 nan 0.000 0.406 158 W N 1.097 122.575 121.300 0.297 0.000 2.388 158 W HA -0.169 4.492 4.660 0.002 0.000 0.294 158 W C 2.206 178.816 176.519 0.151 0.000 1.212 158 W CA 1.455 58.934 57.345 0.224 0.000 1.271 158 W CB -0.099 29.512 29.460 0.252 0.000 1.126 158 W HN 0.233 nan 8.180 nan 0.000 0.535 159 A N 0.449 123.286 122.820 0.029 0.000 1.902 159 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 159 A C 1.843 179.343 177.584 -0.139 0.000 1.181 159 A CA 1.670 53.644 52.037 -0.106 0.000 0.623 159 A CB -1.573 17.459 19.000 0.054 0.000 0.818 159 A HN 0.448 nan 8.150 nan 0.000 0.443 160 F N 1.160 121.021 119.950 -0.147 0.000 2.146 160 F HA -0.164 4.362 4.527 -0.002 0.000 0.298 160 F C 2.353 177.955 175.800 -0.330 0.000 1.096 160 F CA 2.080 59.955 58.000 -0.209 0.000 1.275 160 F CB -0.203 38.691 39.000 -0.176 0.000 1.008 160 F HN 0.345 nan 8.300 nan 0.000 0.480 161 M N -0.566 118.889 119.600 -0.242 0.000 2.492 161 M HA 0.060 4.539 4.480 -0.001 0.000 0.262 161 M C 1.616 177.597 176.300 -0.531 0.000 1.090 161 M CA 1.618 56.709 55.300 -0.348 0.000 1.110 161 M CB -0.621 31.925 32.600 -0.090 0.000 1.407 161 M HN 0.181 nan 8.290 nan 0.000 0.470 162 S N -0.513 114.707 115.700 -0.799 0.000 2.524 162 S HA 0.214 4.683 4.470 -0.001 0.000 0.216 162 S C 0.786 175.105 174.600 -0.468 0.000 0.987 162 S CA -0.386 57.328 58.200 -0.809 0.000 0.909 162 S CB -0.147 62.268 63.200 -1.309 0.000 0.781 162 S HN 0.441 nan 8.310 nan 0.000 0.521 163 S N 1.404 116.844 115.700 -0.433 0.000 2.641 163 S HA 0.470 4.939 4.470 -0.001 0.000 0.261 163 S C 0.375 174.797 174.600 -0.296 0.000 1.257 163 S CA -0.737 57.271 58.200 -0.319 0.000 0.983 163 S CB 0.159 63.180 63.200 -0.299 0.000 0.990 163 S HN 0.526 nan 8.310 nan 0.000 0.572 164 R N 0.600 120.964 120.500 -0.226 0.000 3.502 164 R HA -0.202 4.137 4.340 -0.001 0.000 0.266 164 R C -0.409 175.796 176.300 -0.158 0.000 1.077 164 R CA 0.620 56.608 56.100 -0.186 0.000 0.718 164 R CB -2.230 27.938 30.300 -0.220 0.000 1.120 164 R HN 0.711 nan 8.270 nan 0.000 0.457 165 Q N -0.985 118.729 119.800 -0.142 0.000 2.475 165 Q HA -0.323 4.016 4.340 -0.001 0.000 0.280 165 Q C -0.435 175.498 176.000 -0.111 0.000 1.234 165 Q CA 1.321 57.059 55.803 -0.109 0.000 0.873 165 Q CB -1.058 27.633 28.738 -0.078 0.000 1.256 165 Q HN 0.705 nan 8.270 nan 0.000 0.475 166 Q N -2.379 117.325 119.800 -0.159 0.000 2.481 166 Q HA -0.287 4.052 4.340 -0.001 0.000 0.272 166 Q C 1.043 176.978 176.000 -0.109 0.000 1.157 166 Q CA 0.781 56.496 55.803 -0.147 0.000 0.935 166 Q CB -1.892 26.798 28.738 -0.080 0.000 1.338 166 Q HN 0.770 nan 8.270 nan 0.000 0.494 167 S N -1.484 114.137 115.700 -0.132 0.000 2.442 167 S HA -0.017 4.452 4.470 -0.001 0.000 0.236 167 S C 1.895 176.445 174.600 -0.084 0.000 1.007 167 S CA 0.656 58.794 58.200 -0.103 0.000 0.965 167 S CB 0.028 63.161 63.200 -0.112 0.000 0.773 167 S HN 0.588 nan 8.310 nan 0.000 0.504 168 A N 1.263 124.024 122.820 -0.098 0.000 2.066 168 A HA 0.349 4.668 4.320 -0.001 0.000 0.218 168 A C 1.079 178.748 177.584 0.141 0.000 1.157 168 A CA 0.304 52.360 52.037 0.031 0.000 0.670 168 A CB -0.490 18.466 19.000 -0.074 0.000 0.804 168 A HN 0.573 nan 8.150 nan 0.000 0.453 169 L N 0.386 121.647 121.223 0.063 0.000 2.439 169 L HA 0.452 4.791 4.340 -0.001 0.000 0.261 169 L C 0.075 176.994 176.870 0.081 0.000 1.153 169 L CA -0.775 54.136 54.840 0.118 0.000 0.808 169 L CB 1.343 43.468 42.059 0.108 0.000 1.126 169 L HN 0.211 nan 8.230 nan 0.000 0.460 170 V N -0.931 119.049 119.914 0.110 0.000 2.960 170 V HA 0.384 4.503 4.120 -0.001 0.000 0.315 170 V C 0.565 176.710 176.094 0.086 0.000 1.087 170 V CA -0.909 61.431 62.300 0.067 0.000 0.982 170 V CB 1.832 33.697 31.823 0.070 0.000 1.039 170 V HN 0.760 nan 8.190 nan 0.000 0.437 171 K N 1.512 121.951 120.400 0.065 0.000 2.155 171 K HA 0.002 4.321 4.320 -0.001 0.000 0.203 171 K C 0.368 177.028 176.600 0.100 0.000 1.052 171 K CA 1.654 57.985 56.287 0.074 0.000 0.948 171 K CB 0.074 32.605 32.500 0.051 0.000 0.728 171 K HN 1.057 nan 8.250 nan 0.000 0.448 172 N N -3.351 115.413 118.700 0.107 0.000 3.046 172 N HA 0.083 4.822 4.740 -0.001 0.000 0.243 172 N C -0.168 175.425 175.510 0.139 0.000 1.452 172 N CA -0.598 52.533 53.050 0.135 0.000 0.882 172 N CB 1.002 39.554 38.487 0.108 0.000 1.425 172 N HN -0.297 nan 8.380 nan 0.000 0.517 173 S N -0.680 115.117 115.700 0.161 0.000 2.383 173 S HA -0.206 4.263 4.470 -0.001 0.000 0.229 173 S C 1.065 175.748 174.600 0.138 0.000 1.030 173 S CA 1.434 59.729 58.200 0.158 0.000 1.002 173 S CB -0.574 62.729 63.200 0.172 0.000 0.829 173 S HN 0.769 nan 8.310 nan 0.000 0.467 174 D N 1.274 121.746 120.400 0.119 0.000 2.104 174 D HA -0.207 4.432 4.640 -0.001 0.000 0.194 174 D C 1.938 178.287 176.300 0.082 0.000 0.994 174 D CA 1.330 55.390 54.000 0.100 0.000 0.830 174 D CB -0.232 40.622 40.800 0.089 0.000 0.959 174 D HN 0.569 nan 8.370 nan 0.000 0.452 175 E N -0.197 120.045 120.200 0.070 0.000 2.153 175 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 175 E C 2.070 178.690 176.600 0.034 0.000 0.988 175 E CA 1.261 57.684 56.400 0.038 0.000 0.811 175 E CB -0.362 29.353 29.700 0.026 0.000 0.746 175 E HN 0.382 nan 8.360 nan 0.000 0.466 176 G N 1.249 110.103 108.800 0.090 0.000 2.404 176 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.215 176 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.215 176 G C 1.595 176.604 174.900 0.181 0.000 1.174 176 G CA 0.747 45.942 45.100 0.158 0.000 0.780 176 G HN 0.238 nan 8.290 nan 0.000 0.537 177 I N 0.448 121.108 120.570 0.150 0.000 2.163 177 I HA -0.203 3.966 4.170 -0.001 0.000 0.243 177 I C 2.991 179.170 176.117 0.103 0.000 1.085 177 I CA 1.006 62.388 61.300 0.137 0.000 1.347 177 I CB -0.136 37.936 38.000 0.119 0.000 1.044 177 I HN 0.112 nan 8.210 nan 0.000 0.408 178 Q N 0.257 120.099 119.800 0.070 0.000 2.124 178 Q HA -0.224 4.116 4.340 -0.001 0.000 0.202 178 Q C 2.233 178.249 176.000 0.027 0.000 0.977 178 Q CA 1.457 57.285 55.803 0.041 0.000 0.850 178 Q CB -0.528 28.225 28.738 0.025 0.000 0.901 178 Q HN 0.479 nan 8.270 nan 0.000 0.429 179 R N 0.096 120.596 120.500 -0.001 0.000 2.075 179 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 179 R C 2.227 178.588 176.300 0.102 0.000 1.126 179 R CA 0.848 56.908 56.100 -0.066 0.000 0.963 179 R CB -0.014 30.062 30.300 -0.373 0.000 0.858 179 R HN 0.050 nan 8.270 nan 0.000 0.435 180 V N 1.136 121.197 119.914 0.245 0.000 2.392 180 V HA -0.258 3.861 4.120 -0.001 0.000 0.249 180 V C 2.199 178.364 176.094 0.119 0.000 1.059 180 V CA 1.694 64.163 62.300 0.283 0.000 1.051 180 V CB -0.312 31.669 31.823 0.262 0.000 0.658 180 V HN 0.351 nan 8.190 nan 0.000 0.455 181 L N 0.136 121.406 121.223 0.079 0.000 2.131 181 L HA -0.089 4.250 4.340 -0.001 0.000 0.206 181 L C 2.582 179.464 176.870 0.021 0.000 1.087 181 L CA 1.874 56.733 54.840 0.032 0.000 0.767 181 L CB -0.649 41.428 42.059 0.031 0.000 0.917 181 L HN 0.563 nan 8.230 nan 0.000 0.441 182 T N -6.036 108.536 114.554 0.029 0.000 3.057 182 T HA 0.054 4.404 4.350 -0.001 0.000 0.254 182 T C 0.815 175.532 174.700 0.028 0.000 1.094 182 T CA 0.340 62.451 62.100 0.018 0.000 1.088 182 T CB 0.309 69.182 68.868 0.008 0.000 0.934 182 T HN 0.161 nan 8.240 nan 0.000 0.497 183 T N 0.115 114.702 114.554 0.055 0.000 2.754 183 T HA 0.323 4.672 4.350 -0.001 0.000 0.296 183 T C -1.822 172.962 174.700 0.139 0.000 1.205 183 T CA -0.663 61.485 62.100 0.080 0.000 1.009 183 T CB 1.613 70.524 68.868 0.071 0.000 1.368 183 T HN -0.115 nan 8.240 nan 0.000 0.509 184 D N 2.042 122.540 120.400 0.164 0.000 2.541 184 D HA 0.250 4.889 4.640 -0.001 0.000 0.231 184 D C -1.278 175.252 176.300 0.384 0.000 1.163 184 D CA 0.637 54.784 54.000 0.246 0.000 1.077 184 D CB -0.686 40.239 40.800 0.208 0.000 1.110 184 D HN 0.354 nan 8.370 nan 0.000 0.499 185 Y N 0.460 120.932 120.300 0.286 0.000 2.492 185 Y HA 0.536 5.085 4.550 -0.001 0.000 0.346 185 Y C -1.373 174.763 175.900 0.394 0.000 0.997 185 Y CA -1.128 57.137 58.100 0.276 0.000 1.025 185 Y CB 1.522 40.085 38.460 0.171 0.000 1.263 185 Y HN 0.164 nan 8.280 nan 0.000 0.454 186 A N 5.507 128.165 122.820 -0.270 0.000 2.342 186 A HA 0.681 5.000 4.320 -0.001 0.000 0.323 186 A C -2.228 175.065 177.584 -0.485 0.000 1.125 186 A CA -0.679 51.252 52.037 -0.177 0.000 0.785 186 A CB 1.199 19.997 19.000 -0.335 0.000 1.221 186 A HN 0.719 nan 8.150 nan 0.000 0.463 187 L N 3.188 124.322 121.223 -0.149 0.000 2.296 187 L HA 0.462 4.801 4.340 -0.001 0.000 0.286 187 L C -0.847 176.025 176.870 0.004 0.000 1.023 187 L CA -0.520 54.299 54.840 -0.035 0.000 0.812 187 L CB 1.151 43.323 42.059 0.187 0.000 1.223 187 L HN 0.565 nan 8.230 nan 0.000 0.421 188 L N 6.723 127.952 121.223 0.010 0.000 2.325 188 L HA 0.347 4.686 4.340 -0.001 0.000 0.284 188 L C -0.054 176.865 176.870 0.081 0.000 1.089 188 L CA 0.469 55.333 54.840 0.040 0.000 0.836 188 L CB 0.373 42.461 42.059 0.049 0.000 1.184 188 L HN 0.817 nan 8.230 nan 0.000 0.444 189 M N 2.828 122.466 119.600 0.065 0.000 2.575 189 M HA 0.399 4.878 4.480 -0.001 0.000 0.284 189 M C -0.813 175.516 176.300 0.048 0.000 1.253 189 M CA -0.697 54.648 55.300 0.075 0.000 0.861 189 M CB 2.876 35.542 32.600 0.110 0.000 1.733 189 M HN 0.456 nan 8.290 nan 0.000 0.462 190 E N 1.133 121.366 120.200 0.056 0.000 2.360 190 E HA 0.089 4.438 4.350 -0.001 0.000 0.269 190 E C 0.898 177.545 176.600 0.078 0.000 1.022 190 E CA 0.214 56.635 56.400 0.035 0.000 0.887 190 E CB 0.991 30.725 29.700 0.057 0.000 0.990 190 E HN 0.780 nan 8.360 nan 0.000 0.426 191 S N 1.744 117.456 115.700 0.020 0.000 2.387 191 S HA -0.249 4.220 4.470 -0.001 0.000 0.230 191 S C 1.896 176.564 174.600 0.113 0.000 1.035 191 S CA 1.857 60.082 58.200 0.042 0.000 1.014 191 S CB -0.732 62.456 63.200 -0.021 0.000 0.836 191 S HN 0.702 nan 8.310 nan 0.000 0.466 192 T N -0.364 114.273 114.554 0.139 0.000 2.867 192 T HA 0.019 4.369 4.350 -0.001 0.000 0.268 192 T C 1.963 176.985 174.700 0.538 0.000 1.057 192 T CA 1.378 63.629 62.100 0.252 0.000 1.136 192 T CB -0.751 68.269 68.868 0.253 0.000 0.874 192 T HN 0.420 nan 8.240 nan 0.000 0.466 193 S N 1.320 117.293 115.700 0.454 0.000 2.377 193 S HA 0.195 4.664 4.470 -0.001 0.000 0.223 193 S C 1.996 176.807 174.600 0.350 0.000 1.030 193 S CA 0.649 59.110 58.200 0.435 0.000 0.970 193 S CB -0.394 63.021 63.200 0.359 0.000 0.830 193 S HN 0.464 nan 8.310 nan 0.000 0.473 194 I N 1.878 122.603 120.570 0.258 0.000 2.226 194 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 194 I C 2.398 178.642 176.117 0.212 0.000 1.100 194 I CA 1.306 62.724 61.300 0.197 0.000 1.374 194 I CB -0.497 37.585 38.000 0.137 0.000 1.057 194 I HN 0.334 nan 8.210 nan 0.000 0.413 195 E N 0.015 120.368 120.200 0.255 0.000 2.118 195 E HA -0.286 4.063 4.350 -0.001 0.000 0.195 195 E C 2.039 178.856 176.600 0.361 0.000 0.992 195 E CA 1.589 58.153 56.400 0.273 0.000 0.804 195 E CB -0.275 29.577 29.700 0.253 0.000 0.741 195 E HN 0.527 nan 8.360 nan 0.000 0.458 196 Y N 1.066 121.549 120.300 0.304 0.000 2.184 196 Y HA -0.196 4.353 4.550 -0.001 0.000 0.290 196 Y C 2.182 178.100 175.900 0.030 0.000 1.129 196 Y CA 1.060 59.199 58.100 0.064 0.000 1.144 196 Y CB -0.288 38.030 38.460 -0.237 0.000 0.995 196 Y HN -0.197 nan 8.280 nan 0.000 0.513 197 V N 0.239 120.210 119.914 0.096 0.000 2.407 197 V HA -0.322 3.798 4.120 -0.001 0.000 0.248 197 V C 2.450 178.527 176.094 -0.029 0.000 1.055 197 V CA 2.542 64.847 62.300 0.007 0.000 1.049 197 V CB -1.343 30.555 31.823 0.126 0.000 0.662 197 V HN 0.718 nan 8.190 nan 0.000 0.455 198 T N -2.670 111.899 114.554 0.025 0.000 3.085 198 T HA -0.123 4.226 4.350 -0.001 0.000 0.263 198 T C 1.621 176.313 174.700 -0.013 0.000 1.127 198 T CA 0.956 63.068 62.100 0.019 0.000 1.103 198 T CB -0.114 68.785 68.868 0.051 0.000 0.921 198 T HN 0.540 nan 8.240 nan 0.000 0.510 199 Q N 0.245 120.017 119.800 -0.047 0.000 2.163 199 Q HA 0.164 4.503 4.340 -0.001 0.000 0.198 199 Q C 2.337 178.265 176.000 -0.119 0.000 0.954 199 Q CA 0.737 56.502 55.803 -0.064 0.000 0.851 199 Q CB 0.033 28.741 28.738 -0.050 0.000 0.928 199 Q HN 0.300 nan 8.270 nan 0.000 0.459 200 R N 0.312 120.690 120.500 -0.204 0.000 2.200 200 R HA 0.101 4.440 4.340 -0.001 0.000 0.208 200 R C 0.157 176.399 176.300 -0.097 0.000 1.033 200 R CA 0.433 56.418 56.100 -0.191 0.000 1.000 200 R CB 0.217 30.338 30.300 -0.299 0.000 0.906 200 R HN 0.021 nan 8.270 nan 0.000 0.462 201 N N -0.512 118.149 118.700 -0.065 0.000 2.549 201 N HA 0.059 4.798 4.740 -0.001 0.000 0.281 201 N C -0.329 175.170 175.510 -0.018 0.000 1.084 201 N CA -0.332 52.700 53.050 -0.031 0.000 0.862 201 N CB 1.027 39.505 38.487 -0.015 0.000 1.333 201 N HN -0.064 nan 8.380 nan 0.000 0.523 202 C N 2.173 121.463 119.300 -0.017 0.000 2.466 202 C HA 0.039 4.498 4.460 -0.001 0.000 0.283 202 C C 1.958 176.944 174.990 -0.008 0.000 1.472 202 C CA 0.129 59.141 59.018 -0.010 0.000 1.765 202 C CB -1.188 26.547 27.740 -0.009 0.000 1.724 202 C HN 0.638 nan 8.230 nan 0.000 0.560 203 N N 0.597 119.291 118.700 -0.010 0.000 2.409 203 N HA 0.116 4.855 4.740 -0.001 0.000 0.179 203 N C 0.346 175.846 175.510 -0.016 0.000 1.032 203 N CA 0.670 53.711 53.050 -0.016 0.000 0.898 203 N CB -0.036 38.441 38.487 -0.016 0.000 0.971 203 N HN 0.492 nan 8.380 nan 0.000 0.441 204 L N -0.560 120.663 121.223 0.001 0.000 2.344 204 L HA 0.468 4.807 4.340 -0.001 0.000 0.272 204 L C 0.423 177.313 176.870 0.033 0.000 1.035 204 L CA -0.329 54.523 54.840 0.019 0.000 0.807 204 L CB 1.901 43.983 42.059 0.038 0.000 1.237 204 L HN -0.140 nan 8.230 nan 0.000 0.442 205 T N 0.463 115.051 114.554 0.056 0.000 2.843 205 T HA 0.213 4.563 4.350 -0.001 0.000 0.302 205 T C -1.349 173.404 174.700 0.088 0.000 1.232 205 T CA -0.513 61.626 62.100 0.065 0.000 1.009 205 T CB 2.060 70.962 68.868 0.057 0.000 1.254 205 T HN 0.642 nan 8.240 nan 0.000 0.504 206 Q N 2.637 122.480 119.800 0.073 0.000 2.243 206 Q HA 0.536 4.875 4.340 -0.001 0.000 0.252 206 Q C -0.958 175.076 176.000 0.058 0.000 0.909 206 Q CA -0.699 55.144 55.803 0.067 0.000 0.922 206 Q CB 0.648 29.419 28.738 0.054 0.000 1.215 206 Q HN 0.520 nan 8.270 nan 0.000 0.427 207 I N 3.667 124.264 120.570 0.046 0.000 2.404 207 I HA 0.464 4.633 4.170 -0.001 0.000 0.293 207 I C 0.847 176.964 176.117 -0.001 0.000 0.992 207 I CA 0.455 61.770 61.300 0.025 0.000 1.149 207 I CB 0.458 38.459 38.000 0.001 0.000 1.315 207 I HN 1.005 nan 8.210 nan 0.000 0.446 208 G N 4.836 113.636 108.800 -0.001 0.000 2.645 208 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.239 208 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.239 208 G C 0.010 174.908 174.900 -0.004 0.000 1.331 208 G CA -0.206 44.891 45.100 -0.006 0.000 0.890 208 G HN 1.014 nan 8.290 nan 0.000 0.572 209 G N -1.894 106.901 108.800 -0.009 0.000 3.135 209 G HA2 0.708 4.667 3.960 -0.001 0.000 0.159 209 G HA3 0.708 4.667 3.960 -0.001 0.000 0.159 209 G C -0.892 173.991 174.900 -0.028 0.000 1.244 209 G CA -0.501 44.590 45.100 -0.015 0.000 0.965 209 G HN 0.948 nan 8.290 nan 0.000 0.599 210 L N 0.910 122.108 121.223 -0.042 0.000 2.312 210 L HA 0.380 4.719 4.340 -0.001 0.000 0.281 210 L C 1.348 178.171 176.870 -0.078 0.000 1.070 210 L CA -0.475 54.321 54.840 -0.074 0.000 0.805 210 L CB 1.567 43.572 42.059 -0.089 0.000 1.174 210 L HN 0.260 nan 8.230 nan 0.000 0.434 211 I N 1.030 121.521 120.570 -0.130 0.000 2.584 211 I HA -0.009 4.160 4.170 -0.001 0.000 0.255 211 I C 0.530 176.534 176.117 -0.188 0.000 1.145 211 I CA 0.883 62.094 61.300 -0.148 0.000 1.462 211 I CB -0.937 36.862 38.000 -0.336 0.000 1.102 211 I HN 0.747 nan 8.210 nan 0.000 0.433 212 D N -1.547 118.702 120.400 -0.251 0.000 2.825 212 D HA 0.292 4.931 4.640 -0.001 0.000 0.327 212 D C -0.735 175.455 176.300 -0.184 0.000 1.277 212 D CA -0.611 53.259 54.000 -0.217 0.000 0.950 212 D CB 1.749 42.340 40.800 -0.348 0.000 1.438 212 D HN -0.182 nan 8.370 nan 0.000 0.526 213 S N -1.096 114.512 115.700 -0.154 0.000 2.619 213 S HA 0.670 5.140 4.470 -0.001 0.000 0.280 213 S C -1.166 173.336 174.600 -0.162 0.000 1.150 213 S CA -0.662 57.447 58.200 -0.151 0.000 0.978 213 S CB 0.327 63.461 63.200 -0.110 0.000 1.041 213 S HN 0.733 nan 8.310 nan 0.000 0.485 214 K N 2.201 122.474 120.400 -0.210 0.000 2.454 214 K HA 0.777 5.097 4.320 -0.001 0.000 0.279 214 K C -0.450 175.965 176.600 -0.309 0.000 1.020 214 K CA -1.226 54.924 56.287 -0.228 0.000 0.850 214 K CB 0.692 33.064 32.500 -0.213 0.000 1.529 214 K HN 0.672 nan 8.250 nan 0.000 0.390 215 G N -0.139 108.461 108.800 -0.333 0.000 2.642 215 G HA2 0.562 4.521 3.960 -0.001 0.000 0.293 215 G HA3 0.562 4.521 3.960 -0.001 0.000 0.293 215 G C -1.834 172.815 174.900 -0.418 0.000 1.341 215 G CA -0.857 43.994 45.100 -0.415 0.000 0.916 215 G HN 0.405 nan 8.290 nan 0.000 0.474 216 Y N -0.333 119.685 120.300 -0.468 0.000 2.310 216 Y HA 0.580 5.129 4.550 -0.002 0.000 0.326 216 Y C 1.000 176.506 175.900 -0.658 0.000 1.151 216 Y CA -0.392 57.369 58.100 -0.566 0.000 1.195 216 Y CB 2.264 40.250 38.460 -0.790 0.000 1.210 216 Y HN 0.718 nan 8.280 nan 0.000 0.483 217 G N 0.922 109.694 108.800 -0.046 0.000 2.672 217 G HA2 0.490 4.449 3.960 -0.001 0.000 0.292 217 G HA3 0.490 4.449 3.960 -0.001 0.000 0.292 217 G C -1.782 173.407 174.900 0.481 0.000 1.375 217 G CA -0.793 44.429 45.100 0.202 0.000 0.890 217 G HN 0.417 nan 8.290 nan 0.000 0.476 218 V N 0.675 120.858 119.914 0.449 0.000 2.508 218 V HA 0.507 4.626 4.120 -0.001 0.000 0.281 218 V C 1.218 177.398 176.094 0.143 0.000 1.041 218 V CA 0.315 62.782 62.300 0.278 0.000 1.016 218 V CB 0.974 32.903 31.823 0.176 0.000 0.984 218 V HN 0.919 nan 8.190 nan 0.000 0.478 219 G N 3.568 112.358 108.800 -0.017 0.000 2.395 219 G HA2 0.629 4.588 3.960 -0.001 0.000 0.283 219 G HA3 0.629 4.588 3.960 -0.001 0.000 0.283 219 G C -0.095 174.661 174.900 -0.240 0.000 1.178 219 G CA 0.104 45.018 45.100 -0.310 0.000 0.837 219 G HN 0.872 nan 8.290 nan 0.000 0.518 220 T N -0.247 114.142 114.554 -0.276 0.000 2.864 220 T HA 0.736 5.085 4.350 -0.001 0.000 0.299 220 T C -3.138 171.429 174.700 -0.222 0.000 1.166 220 T CA -1.820 60.165 62.100 -0.192 0.000 1.007 220 T CB 2.462 71.270 68.868 -0.100 0.000 1.219 220 T HN 0.276 nan 8.240 nan 0.000 0.506 221 P HA 0.277 nan 4.420 nan 0.000 0.272 221 P C 0.075 177.277 177.300 -0.164 0.000 1.230 221 P CA -0.724 62.256 63.100 -0.200 0.000 0.788 221 P CB 0.230 31.800 31.700 -0.215 0.000 0.949 222 I N 0.928 121.406 120.570 -0.153 0.000 2.775 222 I HA 0.019 4.189 4.170 -0.001 0.000 0.290 222 I C 1.848 177.913 176.117 -0.086 0.000 1.203 222 I CA 1.461 62.697 61.300 -0.106 0.000 1.433 222 I CB -1.225 36.725 38.000 -0.082 0.000 1.354 222 I HN 0.824 nan 8.210 nan 0.000 0.579 223 G N 4.497 113.260 108.800 -0.061 0.000 2.179 223 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 223 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 223 G C 0.582 175.449 174.900 -0.054 0.000 0.977 223 G CA 0.468 45.537 45.100 -0.051 0.000 0.641 223 G HN 0.770 nan 8.290 nan 0.000 0.533 224 S N 1.458 117.126 115.700 -0.053 0.000 2.546 224 S HA 0.390 4.860 4.470 -0.001 0.000 0.290 224 S C 0.222 174.795 174.600 -0.045 0.000 1.290 224 S CA -0.101 58.082 58.200 -0.029 0.000 1.069 224 S CB 1.057 64.262 63.200 0.007 0.000 0.846 224 S HN 0.234 nan 8.310 nan 0.000 0.495 225 P HA -0.062 nan 4.420 nan 0.000 0.226 225 P C 0.449 177.587 177.300 -0.271 0.000 1.153 225 P CA 1.128 64.099 63.100 -0.215 0.000 0.777 225 P CB -0.087 31.417 31.700 -0.326 0.000 0.794 226 Y N -0.155 120.111 120.300 -0.057 0.000 2.516 226 Y HA 0.033 4.582 4.550 -0.002 0.000 0.291 226 Y C 2.941 178.823 175.900 -0.031 0.000 1.131 226 Y CA 0.395 58.461 58.100 -0.057 0.000 1.281 226 Y CB -0.555 37.830 38.460 -0.125 0.000 1.013 226 Y HN -0.163 nan 8.280 nan 0.000 0.554 227 R N 0.889 121.438 120.500 0.081 0.000 2.097 227 R HA -0.214 4.125 4.340 -0.001 0.000 0.236 227 R C 1.176 177.515 176.300 0.064 0.000 1.135 227 R CA 2.459 58.595 56.100 0.060 0.000 0.934 227 R CB -0.382 29.934 30.300 0.026 0.000 0.846 227 R HN 0.277 nan 8.270 nan 0.000 0.431 228 D N 0.060 120.481 120.400 0.034 0.000 2.183 228 D HA -0.075 4.564 4.640 -0.001 0.000 0.203 228 D C 1.872 178.200 176.300 0.047 0.000 0.969 228 D CA 1.021 55.042 54.000 0.035 0.000 0.842 228 D CB -0.022 40.786 40.800 0.012 0.000 0.957 228 D HN 0.314 nan 8.370 nan 0.000 0.484 229 K N 0.277 120.704 120.400 0.046 0.000 2.097 229 K HA -0.019 4.300 4.320 -0.001 0.000 0.206 229 K C 2.190 178.861 176.600 0.119 0.000 1.049 229 K CA 0.631 56.962 56.287 0.074 0.000 0.933 229 K CB 0.091 32.639 32.500 0.081 0.000 0.717 229 K HN 0.150 nan 8.250 nan 0.000 0.442 230 I N 0.591 121.247 120.570 0.142 0.000 2.286 230 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 230 I C 2.150 178.342 176.117 0.126 0.000 1.104 230 I CA 1.059 62.448 61.300 0.149 0.000 1.397 230 I CB -0.304 37.786 38.000 0.150 0.000 1.072 230 I HN 0.159 nan 8.210 nan 0.000 0.417 231 T N 1.333 115.954 114.554 0.111 0.000 2.665 231 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 231 T C 1.889 176.641 174.700 0.088 0.000 1.035 231 T CA 1.645 63.806 62.100 0.103 0.000 1.151 231 T CB -0.280 68.638 68.868 0.083 0.000 0.862 231 T HN 0.237 nan 8.240 nan 0.000 0.438 232 I N 1.033 121.647 120.570 0.074 0.000 2.226 232 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 232 I C 2.865 179.021 176.117 0.066 0.000 1.100 232 I CA 1.162 62.498 61.300 0.062 0.000 1.374 232 I CB -0.456 37.574 38.000 0.050 0.000 1.057 232 I HN 0.197 nan 8.210 nan 0.000 0.413 233 A N 0.930 123.797 122.820 0.078 0.000 1.898 233 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 233 A C 2.308 179.935 177.584 0.072 0.000 1.181 233 A CA 1.365 53.445 52.037 0.071 0.000 0.620 233 A CB -0.748 18.301 19.000 0.081 0.000 0.819 233 A HN 0.364 nan 8.150 nan 0.000 0.442 234 I N -0.382 120.245 120.570 0.095 0.000 2.226 234 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 234 I C 2.365 178.548 176.117 0.109 0.000 1.100 234 I CA 1.098 62.468 61.300 0.117 0.000 1.374 234 I CB -0.310 37.796 38.000 0.177 0.000 1.057 234 I HN 0.296 nan 8.210 nan 0.000 0.413 235 L N 0.056 121.335 121.223 0.093 0.000 2.046 235 L HA -0.267 4.073 4.340 -0.001 0.000 0.208 235 L C 2.664 179.571 176.870 0.062 0.000 1.077 235 L CA 1.482 56.366 54.840 0.074 0.000 0.747 235 L CB -0.522 41.574 42.059 0.060 0.000 0.896 235 L HN 0.345 nan 8.230 nan 0.000 0.432 236 Q N 0.223 120.057 119.800 0.056 0.000 2.079 236 Q HA -0.175 4.164 4.340 -0.001 0.000 0.200 236 Q C 2.368 178.397 176.000 0.049 0.000 0.974 236 Q CA 1.213 57.044 55.803 0.046 0.000 0.840 236 Q CB -0.005 28.756 28.738 0.039 0.000 0.898 236 Q HN 0.474 nan 8.270 nan 0.000 0.430 237 L N 0.688 121.944 121.223 0.055 0.000 2.079 237 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 237 L C 2.844 179.759 176.870 0.075 0.000 1.081 237 L CA 1.241 56.115 54.840 0.057 0.000 0.752 237 L CB -0.577 41.513 42.059 0.052 0.000 0.896 237 L HN 0.398 nan 8.230 nan 0.000 0.433 238 Q N 0.681 120.533 119.800 0.087 0.000 2.020 238 Q HA -0.288 4.051 4.340 -0.001 0.000 0.202 238 Q C 2.028 178.068 176.000 0.066 0.000 0.982 238 Q CA 2.146 58.004 55.803 0.092 0.000 0.838 238 Q CB -0.083 28.709 28.738 0.089 0.000 0.899 238 Q HN 0.561 nan 8.270 nan 0.000 0.423 239 E N 0.013 120.244 120.200 0.051 0.000 2.204 239 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 239 E C 1.246 177.865 176.600 0.033 0.000 0.990 239 E CA 1.025 57.445 56.400 0.035 0.000 0.821 239 E CB 0.126 29.844 29.700 0.030 0.000 0.750 239 E HN 0.430 nan 8.360 nan 0.000 0.477 240 E N -1.187 119.037 120.200 0.040 0.000 2.502 240 E HA 0.056 4.405 4.350 -0.001 0.000 0.194 240 E C 0.964 177.593 176.600 0.048 0.000 1.062 240 E CA 0.326 56.749 56.400 0.037 0.000 0.867 240 E CB 0.431 30.151 29.700 0.035 0.000 0.888 240 E HN 0.447 nan 8.360 nan 0.000 0.510 241 G N 1.731 110.569 108.800 0.063 0.000 2.159 241 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.256 241 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.256 241 G C 1.048 176.025 174.900 0.128 0.000 0.977 241 G CA 0.541 45.697 45.100 0.093 0.000 0.652 241 G HN 0.110 nan 8.290 nan 0.000 0.531 242 K N 0.062 120.520 120.400 0.097 0.000 2.097 242 K HA 0.179 4.499 4.320 -0.001 0.000 0.205 242 K C 2.584 179.248 176.600 0.108 0.000 1.050 242 K CA 1.138 57.475 56.287 0.084 0.000 0.938 242 K CB -0.316 32.213 32.500 0.049 0.000 0.718 242 K HN 0.503 nan 8.250 nan 0.000 0.442 243 L N 0.204 121.511 121.223 0.140 0.000 2.093 243 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 243 L C 2.646 179.667 176.870 0.251 0.000 1.085 243 L CA 1.264 56.224 54.840 0.200 0.000 0.755 243 L CB -0.583 41.620 42.059 0.241 0.000 0.904 243 L HN 0.253 nan 8.230 nan 0.000 0.435 244 H N 0.163 119.308 119.070 0.126 0.000 2.353 244 H HA -0.158 4.397 4.556 -0.002 0.000 0.300 244 H C 2.301 177.705 175.328 0.125 0.000 1.090 244 H CA 1.770 57.882 56.048 0.106 0.000 1.327 244 H CB 0.043 29.844 29.762 0.064 0.000 1.383 244 H HN 0.126 nan 8.280 nan 0.000 0.508 245 M N -0.761 118.880 119.600 0.068 0.000 2.117 245 M HA -0.178 4.302 4.480 -0.001 0.000 0.262 245 M C 2.386 178.726 176.300 0.066 0.000 1.065 245 M CA 1.785 57.097 55.300 0.020 0.000 1.114 245 M CB -0.168 32.469 32.600 0.061 0.000 1.361 245 M HN 0.356 nan 8.290 nan 0.000 0.408 246 M N -0.339 119.348 119.600 0.146 0.000 2.086 246 M HA -0.224 4.255 4.480 -0.001 0.000 0.261 246 M C 2.213 178.843 176.300 0.549 0.000 1.067 246 M CA 1.553 57.016 55.300 0.271 0.000 1.116 246 M CB -0.423 32.214 32.600 0.061 0.000 1.348 246 M HN 0.022 nan 8.290 nan 0.000 0.407 247 K N 0.748 121.443 120.400 0.491 0.000 2.009 247 K HA -0.180 4.139 4.320 -0.001 0.000 0.210 247 K C 1.760 178.563 176.600 0.338 0.000 1.049 247 K CA 1.664 58.176 56.287 0.374 0.000 0.929 247 K CB -0.299 32.194 32.500 -0.011 0.000 0.714 247 K HN 0.180 nan 8.250 nan 0.000 0.440 248 E N 0.791 121.026 120.200 0.057 0.000 2.070 248 E HA -0.250 4.099 4.350 -0.001 0.000 0.197 248 E C 1.993 178.651 176.600 0.097 0.000 1.004 248 E CA 1.408 57.826 56.400 0.029 0.000 0.805 248 E CB -0.322 29.309 29.700 -0.115 0.000 0.744 248 E HN 0.461 nan 8.360 nan 0.000 0.451 249 K N -0.183 120.243 120.400 0.042 0.000 2.032 249 K HA -0.180 4.139 4.320 -0.001 0.000 0.209 249 K C 1.961 178.418 176.600 -0.239 0.000 1.048 249 K CA 1.694 57.883 56.287 -0.163 0.000 0.927 249 K CB -0.217 32.104 32.500 -0.298 0.000 0.712 249 K HN 0.125 nan 8.250 nan 0.000 0.441 250 W N -0.767 120.679 121.300 0.244 0.000 2.640 250 W HA 0.064 4.723 4.660 -0.001 0.000 0.268 250 W C 1.337 177.872 176.519 0.026 0.000 1.263 250 W CA -0.449 56.960 57.345 0.107 0.000 1.344 250 W CB 0.039 29.513 29.460 0.023 0.000 1.093 250 W HN 0.125 nan 8.180 nan 0.000 0.603 251 W N 1.661 123.107 121.300 0.243 0.000 3.400 251 W HA 0.240 4.900 4.660 -0.001 0.000 0.347 251 W C 0.376 176.979 176.519 0.140 0.000 1.218 251 W CA 0.171 57.657 57.345 0.235 0.000 1.837 251 W CB -0.381 29.171 29.460 0.154 0.000 1.067 251 W HN -0.196 nan 8.180 nan 0.000 0.701 252 R N 0.000 120.629 120.500 0.215 0.000 2.786 252 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 252 R CA 0.000 56.155 56.100 0.092 0.000 0.921 252 R CB 0.000 30.334 30.300 0.056 0.000 0.687 252 R HN 0.000 nan 8.270 nan 0.000 0.535