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 3f3s_1_A DATA FIRST_RESID 5 DATA SEQUENCE MAGCVVIVGS GVIGRSWAML FASGGFQVKL YDIEQQQIRN ALENIRKEMK DATA SEQUENCE LLEQAGSLKG SLSVEEQLSL ISGCPNIQEA VEGAMHIQEC VPEDLELKKK DATA SEQUENCE IFAQLDSIID DRVILSSSTS CLMPSKLFAG LVHVKQCIVA HPVNPPYYIP DATA SEQUENCE LVELVPHPET APTTVDRTHA LMKKIGQCPM RVQKEVAGFV LNRLQYAIIS DATA SEQUENCE EAWRLVEEGI VSPSDLDLVM SEGLGMRYAF IGPLETMHLN AEGMLSYCDR DATA SEQUENCE YSEGIKHVLQ TFGPIPEFSR ATAEKVNQDM CMKVPDDPEH LAARRQWRDE DATA SEQUENCE CLMRLAKLKS QV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.310 176.300 0.016 0.000 1.140 5 M CA 0.000 55.303 55.300 0.005 0.000 0.988 5 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 6 A N 1.651 124.491 122.820 0.032 0.000 2.287 6 A HA 0.726 5.048 4.320 0.004 0.000 0.273 6 A C 1.086 178.704 177.584 0.055 0.000 1.091 6 A CA 0.134 52.203 52.037 0.054 0.000 0.817 6 A CB -0.528 18.533 19.000 0.102 0.000 1.069 6 A HN 2.114 nan 8.150 nan 0.000 0.492 7 G N -1.150 107.674 108.800 0.040 0.000 2.690 7 G HA2 0.332 4.294 3.960 0.004 0.000 0.239 7 G HA3 0.332 4.294 3.960 0.004 0.000 0.239 7 G C 0.690 175.613 174.900 0.039 0.000 1.233 7 G CA 0.310 45.422 45.100 0.019 0.000 0.847 7 G HN 1.676 nan 8.290 nan 0.000 0.588 8 C N -1.036 118.269 119.300 0.008 0.000 2.560 8 C HA 0.684 5.146 4.460 0.004 0.000 0.334 8 C C 0.605 175.546 174.990 -0.082 0.000 1.404 8 C CA -1.096 57.924 59.018 0.003 0.000 2.410 8 C CB 0.307 28.043 27.740 -0.006 0.000 2.268 8 C HN 0.501 nan 8.230 nan 0.000 0.673 9 V N 1.609 121.429 119.914 -0.157 0.000 2.435 9 V HA 0.514 4.636 4.120 0.004 0.000 0.290 9 V C 0.033 175.998 176.094 -0.215 0.000 1.030 9 V CA -0.254 61.843 62.300 -0.338 0.000 0.881 9 V CB 1.402 32.735 31.823 -0.817 0.000 0.983 9 V HN 0.828 nan 8.190 nan 0.000 0.445 10 V N 5.774 125.575 119.914 -0.189 0.000 2.398 10 V HA 0.462 4.584 4.120 0.004 0.000 0.286 10 V C -0.229 175.815 176.094 -0.083 0.000 1.026 10 V CA -0.601 61.637 62.300 -0.102 0.000 0.868 10 V CB 1.739 33.506 31.823 -0.093 0.000 0.982 10 V HN 0.562 nan 8.190 nan 0.000 0.443 11 I N 5.485 126.058 120.570 0.004 0.000 2.307 11 I HA 0.291 4.463 4.170 0.004 0.000 0.289 11 I C 0.038 176.230 176.117 0.124 0.000 1.021 11 I CA -0.459 60.880 61.300 0.065 0.000 1.224 11 I CB 1.426 39.503 38.000 0.127 0.000 1.376 11 I HN 0.248 nan 8.210 nan 0.000 0.470 12 V N 5.809 125.800 119.914 0.128 0.000 2.320 12 V HA 0.671 4.794 4.120 0.004 0.000 0.265 12 V C 0.626 176.800 176.094 0.133 0.000 1.048 12 V CA -0.282 62.143 62.300 0.210 0.000 0.865 12 V CB 0.504 32.431 31.823 0.174 0.000 1.043 12 V HN 1.056 nan 8.190 nan 0.000 0.474 13 G N 3.609 112.455 108.800 0.076 0.000 3.017 13 G HA2 -0.125 3.837 3.960 0.004 0.000 0.680 13 G HA3 -0.125 3.837 3.960 0.004 0.000 0.680 13 G C -0.134 174.798 174.900 0.054 0.000 1.179 13 G CA -0.376 44.742 45.100 0.030 0.000 1.142 13 G HN 0.632 nan 8.290 nan 0.000 0.489 14 S N 1.413 117.121 115.700 0.013 0.000 2.945 14 S HA 0.556 5.028 4.470 0.004 0.000 0.227 14 S C 1.361 175.979 174.600 0.030 0.000 1.353 14 S CA 0.227 58.448 58.200 0.036 0.000 1.236 14 S CB 0.704 63.911 63.200 0.011 0.000 1.069 14 S HN 1.265 nan 8.310 nan 0.000 0.509 15 G N 0.638 109.465 108.800 0.045 0.000 2.773 15 G HA2 0.382 4.344 3.960 0.004 0.000 0.186 15 G HA3 0.382 4.344 3.960 0.004 0.000 0.186 15 G C 1.021 175.944 174.900 0.039 0.000 1.411 15 G CA -0.455 44.665 45.100 0.034 0.000 1.054 15 G HN 0.223 nan 8.290 nan 0.000 0.579 16 V N 0.475 120.407 119.914 0.029 0.000 2.261 16 V HA -0.123 3.999 4.120 0.004 0.000 0.246 16 V C 2.759 178.858 176.094 0.009 0.000 1.047 16 V CA 1.242 63.548 62.300 0.010 0.000 1.015 16 V CB -0.480 31.345 31.823 0.003 0.000 0.642 16 V HN 0.424 nan 8.190 nan 0.000 0.446 17 I N 0.786 121.381 120.570 0.041 0.000 2.333 17 I HA -0.059 4.114 4.170 0.004 0.000 0.246 17 I C 2.648 178.863 176.117 0.163 0.000 1.106 17 I CA 1.740 63.061 61.300 0.036 0.000 1.411 17 I CB -1.893 36.165 38.000 0.096 0.000 1.082 17 I HN 0.378 nan 8.210 nan 0.000 0.420 18 G N 0.999 109.937 108.800 0.230 0.000 2.476 18 G HA2 -0.275 3.688 3.960 0.004 0.000 0.218 18 G HA3 -0.275 3.688 3.960 0.004 0.000 0.218 18 G C 1.899 176.944 174.900 0.242 0.000 1.164 18 G CA 0.576 45.850 45.100 0.291 0.000 0.768 18 G HN 0.306 nan 8.290 nan 0.000 0.560 19 R N 0.235 120.814 120.500 0.131 0.000 2.081 19 R HA -0.008 4.335 4.340 0.004 0.000 0.235 19 R C 3.037 179.385 176.300 0.079 0.000 1.131 19 R CA 1.422 57.574 56.100 0.088 0.000 0.960 19 R CB -0.312 30.004 30.300 0.027 0.000 0.856 19 R HN 0.311 nan 8.270 nan 0.000 0.436 20 S N -0.300 115.416 115.700 0.026 0.000 2.368 20 S HA -0.136 4.337 4.470 0.004 0.000 0.224 20 S C 1.479 176.112 174.600 0.054 0.000 1.029 20 S CA 1.000 59.175 58.200 -0.042 0.000 0.988 20 S CB -0.239 62.844 63.200 -0.194 0.000 0.838 20 S HN 0.418 nan 8.310 nan 0.000 0.462 21 W N 1.724 123.071 121.300 0.078 0.000 2.358 21 W HA -0.136 4.527 4.660 0.005 0.000 0.303 21 W C 2.722 179.392 176.519 0.252 0.000 1.208 21 W CA 0.606 58.022 57.345 0.118 0.000 1.274 21 W CB -0.369 29.245 29.460 0.256 0.000 1.138 21 W HN 0.290 nan 8.180 nan 0.000 0.515 22 A N 0.054 123.160 122.820 0.476 0.000 1.883 22 A HA -0.254 4.068 4.320 0.004 0.000 0.217 22 A C 1.899 179.664 177.584 0.302 0.000 1.186 22 A CA 1.991 54.250 52.037 0.370 0.000 0.624 22 A CB -0.876 18.260 19.000 0.227 0.000 0.822 22 A HN 0.271 nan 8.150 nan 0.000 0.444 23 M N -0.771 118.958 119.600 0.215 0.000 2.117 23 M HA -0.102 4.380 4.480 0.004 0.000 0.262 23 M C 2.169 178.648 176.300 0.299 0.000 1.065 23 M CA 1.295 56.711 55.300 0.195 0.000 1.114 23 M CB -0.565 32.055 32.600 0.034 0.000 1.361 23 M HN 0.379 nan 8.290 nan 0.000 0.408 24 L N -0.891 120.478 121.223 0.243 0.000 1.994 24 L HA -0.211 4.131 4.340 0.004 0.000 0.208 24 L C 2.390 179.296 176.870 0.059 0.000 1.071 24 L CA 1.453 56.327 54.840 0.056 0.000 0.745 24 L CB -0.663 41.309 42.059 -0.146 0.000 0.892 24 L HN 0.145 nan 8.230 nan 0.000 0.431 25 F N -0.071 120.021 119.950 0.238 0.000 2.146 25 F HA -0.173 4.357 4.527 0.005 0.000 0.298 25 F C 2.620 178.608 175.800 0.313 0.000 1.096 25 F CA 1.126 59.277 58.000 0.252 0.000 1.275 25 F CB -1.002 38.080 39.000 0.137 0.000 1.008 25 F HN 0.002 nan 8.300 nan 0.000 0.480 26 A N -0.026 123.036 122.820 0.404 0.000 1.948 26 A HA -0.248 4.074 4.320 0.004 0.000 0.220 26 A C 2.355 180.061 177.584 0.203 0.000 1.177 26 A CA 2.293 54.489 52.037 0.265 0.000 0.636 26 A CB -1.266 17.849 19.000 0.193 0.000 0.815 26 A HN 0.426 nan 8.150 nan 0.000 0.449 27 S N -0.879 114.941 115.700 0.200 0.000 2.453 27 S HA 0.107 4.580 4.470 0.004 0.000 0.231 27 S C 1.709 176.371 174.600 0.104 0.000 1.005 27 S CA 1.068 59.350 58.200 0.136 0.000 0.949 27 S CB -0.630 62.648 63.200 0.130 0.000 0.774 27 S HN 0.683 nan 8.310 nan 0.000 0.510 28 G N 0.075 108.980 108.800 0.176 0.000 2.985 28 G HA2 0.433 4.396 3.960 0.004 0.000 0.209 28 G HA3 0.433 4.396 3.960 0.004 0.000 0.209 28 G C 1.040 175.867 174.900 -0.122 0.000 1.165 28 G CA 0.012 45.198 45.100 0.143 0.000 0.776 28 G HN 1.362 nan 8.290 nan 0.000 0.541 29 G N -0.990 107.771 108.800 -0.064 0.000 2.175 29 G HA2 -0.251 3.711 3.960 0.004 0.000 0.244 29 G HA3 -0.251 3.711 3.960 0.004 0.000 0.244 29 G C 0.144 174.895 174.900 -0.249 0.000 0.982 29 G CA -0.189 44.801 45.100 -0.183 0.000 0.641 29 G HN 0.281 nan 8.290 nan 0.000 0.527 30 F N 1.359 121.369 119.950 0.100 0.000 2.399 30 F HA 0.517 5.047 4.527 0.004 0.000 0.342 30 F C 0.977 176.813 175.800 0.061 0.000 1.106 30 F CA -0.306 57.742 58.000 0.080 0.000 1.196 30 F CB 1.018 40.085 39.000 0.112 0.000 1.163 30 F HN 0.202 nan 8.300 nan 0.000 0.547 31 Q N 2.189 122.108 119.800 0.199 0.000 2.337 31 Q HA 0.397 4.739 4.340 0.004 0.000 0.270 31 Q C -1.479 174.585 176.000 0.106 0.000 1.002 31 Q CA -0.224 55.651 55.803 0.121 0.000 0.888 31 Q CB 0.871 29.652 28.738 0.072 0.000 1.222 31 Q HN 0.563 nan 8.270 nan 0.000 0.400 32 V N 4.873 124.840 119.914 0.089 0.000 2.531 32 V HA 0.385 4.508 4.120 0.004 0.000 0.301 32 V C -0.749 175.373 176.094 0.048 0.000 1.034 32 V CA -0.786 61.550 62.300 0.060 0.000 0.865 32 V CB 1.851 33.748 31.823 0.124 0.000 0.995 32 V HN 0.764 nan 8.190 nan 0.000 0.424 33 K N 5.346 125.760 120.400 0.023 0.000 2.307 33 K HA 0.636 4.958 4.320 0.004 0.000 0.263 33 K C -1.187 175.452 176.600 0.065 0.000 0.973 33 K CA -0.552 55.758 56.287 0.039 0.000 0.846 33 K CB 2.132 34.645 32.500 0.022 0.000 1.100 33 K HN 0.503 nan 8.250 nan 0.000 0.438 34 L N 4.204 125.477 121.223 0.083 0.000 2.257 34 L HA 0.345 4.687 4.340 0.004 0.000 0.290 34 L C -0.708 176.246 176.870 0.138 0.000 1.044 34 L CA -0.853 54.047 54.840 0.099 0.000 0.810 34 L CB 0.219 42.322 42.059 0.073 0.000 1.193 34 L HN 0.577 nan 8.230 nan 0.000 0.425 35 Y N 4.011 124.318 120.300 0.012 0.000 2.468 35 Y HA 0.561 5.113 4.550 0.002 0.000 0.342 35 Y C -0.908 174.998 175.900 0.009 0.000 1.021 35 Y CA -0.652 57.451 58.100 0.005 0.000 1.079 35 Y CB 1.716 40.172 38.460 -0.006 0.000 1.226 35 Y HN 0.526 nan 8.280 nan 0.000 0.460 36 D N 4.136 123.972 120.400 -0.939 0.000 2.655 36 D HA 0.109 4.751 4.640 0.004 0.000 0.229 36 D C 0.007 175.761 176.300 -0.910 0.000 1.229 36 D CA -0.411 53.144 54.000 -0.741 0.000 0.807 36 D CB 2.499 43.117 40.800 -0.302 0.000 1.514 36 D HN 0.692 nan 8.370 nan 0.000 0.444 37 I N 1.573 121.823 120.570 -0.533 0.000 2.493 37 I HA -0.054 4.118 4.170 0.004 0.000 0.254 37 I C 0.338 176.346 176.117 -0.182 0.000 1.160 37 I CA 1.339 62.469 61.300 -0.283 0.000 1.445 37 I CB 0.093 38.022 38.000 -0.117 0.000 1.086 37 I HN 0.278 nan 8.210 nan 0.000 0.433 38 E N 0.300 120.396 120.200 -0.172 0.000 2.113 38 E HA 0.157 4.509 4.350 0.004 0.000 0.273 38 E C 0.567 177.103 176.600 -0.107 0.000 0.924 38 E CA -0.256 56.080 56.400 -0.106 0.000 0.764 38 E CB 1.081 30.736 29.700 -0.075 0.000 1.104 38 E HN 0.312 nan 8.360 nan 0.000 0.406 39 Q N 1.573 121.328 119.800 -0.076 0.000 2.170 39 Q HA -0.243 4.099 4.340 0.004 0.000 0.203 39 Q C 1.771 177.746 176.000 -0.041 0.000 0.976 39 Q CA 1.160 56.930 55.803 -0.056 0.000 0.858 39 Q CB 0.067 28.789 28.738 -0.026 0.000 0.907 39 Q HN 0.405 nan 8.270 nan 0.000 0.433 40 Q N 0.516 120.295 119.800 -0.035 0.000 2.181 40 Q HA -0.193 4.150 4.340 0.004 0.000 0.205 40 Q C 1.870 177.853 176.000 -0.028 0.000 0.980 40 Q CA 1.412 57.199 55.803 -0.026 0.000 0.862 40 Q CB 0.087 28.812 28.738 -0.021 0.000 0.905 40 Q HN 0.259 nan 8.270 nan 0.000 0.429 41 Q N -0.332 119.443 119.800 -0.042 0.000 2.119 41 Q HA -0.050 4.292 4.340 0.004 0.000 0.201 41 Q C 2.173 178.153 176.000 -0.033 0.000 0.972 41 Q CA 1.113 56.893 55.803 -0.039 0.000 0.847 41 Q CB -0.152 28.555 28.738 -0.052 0.000 0.903 41 Q HN 0.515 nan 8.270 nan 0.000 0.433 42 I N 0.395 120.939 120.570 -0.044 0.000 2.163 42 I HA -0.304 3.869 4.170 0.004 0.000 0.243 42 I C 2.483 178.596 176.117 -0.006 0.000 1.085 42 I CA 1.247 62.534 61.300 -0.023 0.000 1.347 42 I CB -0.250 37.735 38.000 -0.024 0.000 1.044 42 I HN 0.156 nan 8.210 nan 0.000 0.408 43 R N 0.608 121.103 120.500 -0.009 0.000 2.066 43 R HA -0.122 4.221 4.340 0.004 0.000 0.232 43 R C 2.133 178.431 176.300 -0.002 0.000 1.131 43 R CA 1.484 57.583 56.100 -0.003 0.000 0.955 43 R CB -0.470 29.827 30.300 -0.004 0.000 0.851 43 R HN 0.392 nan 8.270 nan 0.000 0.432 44 N N 0.971 119.667 118.700 -0.006 0.000 2.166 44 N HA -0.136 4.606 4.740 0.004 0.000 0.186 44 N C 1.643 177.151 175.510 -0.003 0.000 1.019 44 N CA 1.510 54.556 53.050 -0.005 0.000 0.856 44 N CB -0.386 38.096 38.487 -0.008 0.000 0.993 44 N HN 0.222 nan 8.380 nan 0.000 0.426 45 A N 1.027 123.847 122.820 0.000 0.000 1.902 45 A HA -0.040 4.283 4.320 0.004 0.000 0.217 45 A C 2.342 179.932 177.584 0.011 0.000 1.181 45 A CA 0.932 52.974 52.037 0.008 0.000 0.623 45 A CB -0.761 18.250 19.000 0.017 0.000 0.818 45 A HN 0.214 nan 8.150 nan 0.000 0.443 46 L N -0.699 120.532 121.223 0.012 0.000 2.046 46 L HA -0.204 4.138 4.340 0.004 0.000 0.208 46 L C 2.678 179.552 176.870 0.007 0.000 1.077 46 L CA 1.842 56.691 54.840 0.015 0.000 0.747 46 L CB -0.455 41.614 42.059 0.017 0.000 0.896 46 L HN 0.660 nan 8.230 nan 0.000 0.432 47 E N 0.679 120.880 120.200 0.003 0.000 2.047 47 E HA -0.284 4.068 4.350 0.004 0.000 0.191 47 E C 1.930 178.526 176.600 -0.006 0.000 0.987 47 E CA 1.652 58.051 56.400 -0.001 0.000 0.799 47 E CB -0.060 29.639 29.700 -0.002 0.000 0.752 47 E HN 0.442 nan 8.360 nan 0.000 0.449 48 N N 0.256 118.951 118.700 -0.008 0.000 2.120 48 N HA -0.161 4.581 4.740 0.004 0.000 0.188 48 N C 1.872 177.366 175.510 -0.027 0.000 1.024 48 N CA 1.755 54.795 53.050 -0.017 0.000 0.852 48 N CB -0.138 38.339 38.487 -0.016 0.000 1.003 48 N HN 0.233 nan 8.380 nan 0.000 0.424 49 I N 0.169 120.727 120.570 -0.020 0.000 2.315 49 I HA -0.214 3.959 4.170 0.004 0.000 0.248 49 I C 2.641 178.740 176.117 -0.029 0.000 1.117 49 I CA 0.728 62.011 61.300 -0.029 0.000 1.404 49 I CB -0.320 37.678 38.000 -0.002 0.000 1.071 49 I HN 0.260 nan 8.210 nan 0.000 0.419 50 R N 1.683 122.175 120.500 -0.014 0.000 2.073 50 R HA -0.198 4.145 4.340 0.004 0.000 0.234 50 R C 2.176 178.465 176.300 -0.018 0.000 1.134 50 R CA 1.639 57.733 56.100 -0.010 0.000 0.952 50 R CB -0.084 30.215 30.300 -0.002 0.000 0.850 50 R HN 0.280 nan 8.270 nan 0.000 0.433 51 K N -0.075 120.312 120.400 -0.021 0.000 2.057 51 K HA -0.164 4.158 4.320 0.004 0.000 0.206 51 K C 2.083 178.662 176.600 -0.035 0.000 1.050 51 K CA 1.499 57.773 56.287 -0.022 0.000 0.935 51 K CB -0.081 32.408 32.500 -0.018 0.000 0.715 51 K HN 0.100 nan 8.250 nan 0.000 0.439 52 E N 1.162 121.329 120.200 -0.054 0.000 2.072 52 E HA -0.082 4.270 4.350 0.004 0.000 0.191 52 E C 1.865 178.403 176.600 -0.103 0.000 0.985 52 E CA 1.308 57.656 56.400 -0.086 0.000 0.801 52 E CB -0.001 29.622 29.700 -0.128 0.000 0.750 52 E HN 0.169 nan 8.360 nan 0.000 0.452 53 M N 0.091 119.634 119.600 -0.094 0.000 2.149 53 M HA -0.172 4.310 4.480 0.004 0.000 0.261 53 M C 2.005 178.283 176.300 -0.036 0.000 1.064 53 M CA 1.327 56.581 55.300 -0.077 0.000 1.102 53 M CB -0.183 32.391 32.600 -0.044 0.000 1.369 53 M HN 0.005 nan 8.290 nan 0.000 0.408 54 K N 0.559 120.944 120.400 -0.025 0.000 2.026 54 K HA -0.099 4.223 4.320 0.004 0.000 0.208 54 K C 1.906 178.501 176.600 -0.008 0.000 1.048 54 K CA 1.279 57.559 56.287 -0.010 0.000 0.929 54 K CB -0.604 31.891 32.500 -0.008 0.000 0.713 54 K HN 0.391 nan 8.250 nan 0.000 0.439 55 L N 0.888 122.101 121.223 -0.016 0.000 2.083 55 L HA -0.191 4.151 4.340 0.004 0.000 0.209 55 L C 2.490 179.363 176.870 0.004 0.000 1.083 55 L CA 0.984 55.820 54.840 -0.007 0.000 0.752 55 L CB -0.458 41.595 42.059 -0.010 0.000 0.899 55 L HN 0.120 nan 8.230 nan 0.000 0.433 56 L N -0.646 120.570 121.223 -0.011 0.000 2.027 56 L HA -0.210 4.133 4.340 0.004 0.000 0.206 56 L C 2.653 179.549 176.870 0.042 0.000 1.074 56 L CA 1.236 56.089 54.840 0.021 0.000 0.745 56 L CB -0.545 41.495 42.059 -0.032 0.000 0.898 56 L HN 0.311 nan 8.230 nan 0.000 0.433 57 E N -0.244 119.972 120.200 0.026 0.000 2.097 57 E HA -0.280 4.072 4.350 0.004 0.000 0.196 57 E C 2.245 178.860 176.600 0.026 0.000 1.000 57 E CA 1.787 58.205 56.400 0.030 0.000 0.804 57 E CB 0.121 29.833 29.700 0.020 0.000 0.740 57 E HN 0.359 nan 8.360 nan 0.000 0.454 58 Q N -0.950 118.861 119.800 0.019 0.000 2.172 58 Q HA -0.001 4.341 4.340 0.004 0.000 0.200 58 Q C 1.987 177.998 176.000 0.018 0.000 0.964 58 Q CA 1.046 56.858 55.803 0.016 0.000 0.855 58 Q CB -0.076 28.669 28.738 0.011 0.000 0.918 58 Q HN 0.550 nan 8.270 nan 0.000 0.444 59 A N -0.701 122.134 122.820 0.024 0.000 2.206 59 A HA 0.403 4.725 4.320 0.004 0.000 0.211 59 A C 1.798 179.398 177.584 0.027 0.000 1.158 59 A CA 0.881 52.931 52.037 0.022 0.000 0.761 59 A CB -0.658 18.360 19.000 0.029 0.000 0.801 59 A HN 0.943 nan 8.150 nan 0.000 0.473 60 G N -1.111 107.710 108.800 0.035 0.000 2.179 60 G HA2 -0.257 3.706 3.960 0.004 0.000 0.257 60 G HA3 -0.257 3.706 3.960 0.004 0.000 0.257 60 G C 0.692 175.628 174.900 0.061 0.000 1.010 60 G CA 0.694 45.818 45.100 0.039 0.000 0.736 60 G HN 0.676 nan 8.290 nan 0.000 0.513 61 S N -1.053 114.705 115.700 0.096 0.000 2.539 61 S HA 0.314 4.787 4.470 0.004 0.000 0.221 61 S C 0.759 175.511 174.600 0.253 0.000 0.987 61 S CA -0.180 58.122 58.200 0.170 0.000 0.929 61 S CB 0.554 63.894 63.200 0.233 0.000 0.832 61 S HN 0.537 nan 8.310 nan 0.000 0.492 62 L N 3.469 124.801 121.223 0.182 0.000 2.462 62 L HA 0.174 4.517 4.340 0.004 0.000 0.272 62 L C 0.012 176.988 176.870 0.178 0.000 1.166 62 L CA 0.396 55.362 54.840 0.209 0.000 0.880 62 L CB 0.181 42.308 42.059 0.114 0.000 1.142 62 L HN -0.022 nan 8.230 nan 0.000 0.473 63 K N 4.133 124.659 120.400 0.209 0.000 2.218 63 K HA 0.606 4.928 4.320 0.004 0.000 0.276 63 K C 0.474 177.106 176.600 0.053 0.000 1.022 63 K CA 0.175 56.497 56.287 0.059 0.000 0.946 63 K CB 0.591 33.044 32.500 -0.078 0.000 1.000 63 K HN 0.951 nan 8.250 nan 0.000 0.468 64 G N 0.761 109.574 108.800 0.021 0.000 2.725 64 G HA2 -0.286 3.676 3.960 0.004 0.000 0.220 64 G HA3 -0.286 3.676 3.960 0.004 0.000 0.220 64 G C 0.459 175.372 174.900 0.022 0.000 1.357 64 G CA -0.049 45.061 45.100 0.017 0.000 0.866 64 G HN 0.629 nan 8.290 nan 0.000 0.548 65 S N -1.042 114.667 115.700 0.015 0.000 2.517 65 S HA 0.400 4.873 4.470 0.004 0.000 0.214 65 S C 1.234 175.843 174.600 0.015 0.000 0.991 65 S CA 0.456 58.663 58.200 0.012 0.000 0.906 65 S CB 0.025 63.227 63.200 0.004 0.000 0.789 65 S HN 0.763 nan 8.310 nan 0.000 0.513 66 L N 3.608 124.843 121.223 0.019 0.000 2.426 66 L HA 0.285 4.628 4.340 0.004 0.000 0.271 66 L C 1.012 177.899 176.870 0.028 0.000 1.169 66 L CA -0.554 54.298 54.840 0.020 0.000 0.836 66 L CB 0.545 42.618 42.059 0.023 0.000 1.112 66 L HN 0.340 nan 8.230 nan 0.000 0.465 67 S N 1.758 117.472 115.700 0.023 0.000 2.596 67 S HA 0.114 4.586 4.470 0.004 0.000 0.260 67 S C 1.237 175.855 174.600 0.029 0.000 1.336 67 S CA -0.871 57.343 58.200 0.024 0.000 0.993 67 S CB 1.220 64.431 63.200 0.017 0.000 0.923 67 S HN 0.345 nan 8.310 nan 0.000 0.567 68 V N 1.413 121.342 119.914 0.026 0.000 2.282 68 V HA -0.160 3.963 4.120 0.004 0.000 0.249 68 V C 2.829 178.937 176.094 0.023 0.000 1.057 68 V CA 2.258 64.573 62.300 0.024 0.000 1.032 68 V CB -1.041 30.791 31.823 0.016 0.000 0.645 68 V HN 0.828 nan 8.190 nan 0.000 0.447 69 E N -0.183 120.029 120.200 0.019 0.000 2.072 69 E HA -0.212 4.141 4.350 0.004 0.000 0.191 69 E C 2.215 178.827 176.600 0.020 0.000 0.985 69 E CA 1.181 57.592 56.400 0.017 0.000 0.801 69 E CB -0.249 29.459 29.700 0.014 0.000 0.750 69 E HN 0.695 nan 8.360 nan 0.000 0.452 70 E N 0.717 120.929 120.200 0.021 0.000 2.058 70 E HA -0.209 4.144 4.350 0.004 0.000 0.194 70 E C 2.216 178.835 176.600 0.032 0.000 0.997 70 E CA 1.274 57.687 56.400 0.022 0.000 0.801 70 E CB -0.021 29.690 29.700 0.017 0.000 0.746 70 E HN 0.292 nan 8.360 nan 0.000 0.450 71 Q N -0.032 119.792 119.800 0.040 0.000 2.119 71 Q HA -0.101 4.241 4.340 0.004 0.000 0.201 71 Q C 2.348 178.383 176.000 0.059 0.000 0.972 71 Q CA 0.818 56.656 55.803 0.058 0.000 0.847 71 Q CB 0.024 28.804 28.738 0.070 0.000 0.903 71 Q HN 0.325 nan 8.270 nan 0.000 0.433 72 L N 0.613 121.862 121.223 0.043 0.000 2.093 72 L HA -0.147 4.195 4.340 0.004 0.000 0.208 72 L C 2.629 179.522 176.870 0.038 0.000 1.085 72 L CA 1.219 56.083 54.840 0.039 0.000 0.755 72 L CB -0.554 41.520 42.059 0.026 0.000 0.904 72 L HN 0.273 nan 8.230 nan 0.000 0.435 73 S N 0.023 115.743 115.700 0.033 0.000 2.442 73 S HA -0.140 4.332 4.470 0.004 0.000 0.236 73 S C 1.819 176.441 174.600 0.038 0.000 1.007 73 S CA 0.860 59.078 58.200 0.030 0.000 0.965 73 S CB -0.499 62.715 63.200 0.023 0.000 0.773 73 S HN 0.423 nan 8.310 nan 0.000 0.504 74 L N 0.200 121.453 121.223 0.050 0.000 2.478 74 L HA 0.359 4.702 4.340 0.004 0.000 0.223 74 L C 0.286 177.200 176.870 0.074 0.000 1.140 74 L CA 0.405 55.284 54.840 0.064 0.000 0.842 74 L CB -0.182 41.927 42.059 0.083 0.000 0.953 74 L HN 0.321 nan 8.230 nan 0.000 0.452 75 I N -0.250 120.361 120.570 0.069 0.000 2.362 75 I HA 0.211 4.383 4.170 0.004 0.000 0.289 75 I C 0.053 176.202 176.117 0.054 0.000 0.994 75 I CA -0.159 61.185 61.300 0.073 0.000 1.158 75 I CB 1.583 39.632 38.000 0.082 0.000 1.315 75 I HN -0.021 nan 8.210 nan 0.000 0.451 76 S N 3.805 119.536 115.700 0.052 0.000 2.599 76 S HA 0.793 5.266 4.470 0.004 0.000 0.287 76 S C -0.292 174.337 174.600 0.047 0.000 1.105 76 S CA -0.853 57.373 58.200 0.043 0.000 0.899 76 S CB 1.814 65.036 63.200 0.036 0.000 1.100 76 S HN 0.699 nan 8.310 nan 0.000 0.482 77 G N -0.543 108.282 108.800 0.042 0.000 2.415 77 G HA2 0.493 4.456 3.960 0.004 0.000 0.269 77 G HA3 0.493 4.456 3.960 0.004 0.000 0.269 77 G C -0.620 174.314 174.900 0.057 0.000 1.209 77 G CA -0.590 44.538 45.100 0.048 0.000 0.835 77 G HN 1.093 nan 8.290 nan 0.000 0.534 78 C N 5.752 125.103 119.300 0.085 0.000 3.123 78 C HA 0.521 4.984 4.460 0.004 0.000 0.284 78 C C -1.412 173.687 174.990 0.182 0.000 1.076 78 C CA -1.499 57.577 59.018 0.098 0.000 1.416 78 C CB 1.224 29.009 27.740 0.076 0.000 1.841 78 C HN 0.608 nan 8.230 nan 0.000 0.501 79 P HA -0.038 nan 4.420 nan 0.000 0.229 79 P C 0.132 177.620 177.300 0.314 0.000 1.160 79 P CA 0.952 64.183 63.100 0.219 0.000 0.777 79 P CB -0.023 31.735 31.700 0.097 0.000 0.814 80 N N 0.635 119.429 118.700 0.156 0.000 2.414 80 N HA 0.072 4.814 4.740 0.004 0.000 0.256 80 N C 0.888 176.330 175.510 -0.113 0.000 1.029 80 N CA -0.316 52.764 53.050 0.049 0.000 0.948 80 N CB 0.832 39.328 38.487 0.016 0.000 1.102 80 N HN -0.221 nan 8.380 nan 0.000 0.496 81 I N 5.329 125.704 120.570 -0.326 0.000 2.315 81 I HA -0.247 3.926 4.170 0.004 0.000 0.248 81 I C 2.548 178.490 176.117 -0.292 0.000 1.117 81 I CA 1.939 62.878 61.300 -0.601 0.000 1.404 81 I CB -0.565 36.947 38.000 -0.813 0.000 1.071 81 I HN 0.733 nan 8.210 nan 0.000 0.419 82 Q N 0.166 119.859 119.800 -0.177 0.000 2.030 82 Q HA -0.304 4.038 4.340 0.004 0.000 0.204 82 Q C 2.193 178.136 176.000 -0.094 0.000 0.986 82 Q CA 2.262 57.996 55.803 -0.114 0.000 0.843 82 Q CB -1.315 27.379 28.738 -0.074 0.000 0.904 82 Q HN 0.721 nan 8.270 nan 0.000 0.420 83 E N -0.062 120.093 120.200 -0.075 0.000 2.085 83 E HA -0.059 4.293 4.350 0.004 0.000 0.194 83 E C 2.406 178.968 176.600 -0.063 0.000 0.994 83 E CA 0.889 57.258 56.400 -0.053 0.000 0.801 83 E CB -0.247 29.436 29.700 -0.029 0.000 0.743 83 E HN 0.688 nan 8.360 nan 0.000 0.453 84 A N 1.084 123.851 122.820 -0.088 0.000 1.883 84 A HA -0.176 4.147 4.320 0.004 0.000 0.217 84 A C 2.495 180.023 177.584 -0.095 0.000 1.186 84 A CA 1.904 53.891 52.037 -0.083 0.000 0.624 84 A CB -0.805 18.127 19.000 -0.114 0.000 0.822 84 A HN 0.261 nan 8.150 nan 0.000 0.444 85 V N -1.865 117.975 119.914 -0.124 0.000 3.306 85 V HA 0.110 4.232 4.120 0.004 0.000 0.264 85 V C 0.789 176.824 176.094 -0.099 0.000 1.149 85 V CA 0.850 63.077 62.300 -0.121 0.000 1.143 85 V CB -0.949 30.788 31.823 -0.144 0.000 0.767 85 V HN 0.526 nan 8.190 nan 0.000 0.476 86 E N 1.429 121.580 120.200 -0.081 0.000 2.406 86 E HA 0.368 4.720 4.350 0.004 0.000 0.258 86 E C 1.337 177.905 176.600 -0.054 0.000 1.043 86 E CA 0.730 57.091 56.400 -0.064 0.000 0.929 86 E CB -0.168 29.502 29.700 -0.051 0.000 0.969 86 E HN 0.746 nan 8.360 nan 0.000 0.462 87 G N 2.828 111.596 108.800 -0.054 0.000 2.159 87 G HA2 -0.333 3.630 3.960 0.004 0.000 0.256 87 G HA3 -0.333 3.630 3.960 0.004 0.000 0.256 87 G C 0.326 175.199 174.900 -0.046 0.000 0.977 87 G CA 0.065 45.140 45.100 -0.042 0.000 0.652 87 G HN 0.833 nan 8.290 nan 0.000 0.531 88 A N -0.311 122.470 122.820 -0.066 0.000 2.425 88 A HA 0.689 5.011 4.320 0.004 0.000 0.242 88 A C 1.313 178.851 177.584 -0.077 0.000 1.077 88 A CA 1.043 53.034 52.037 -0.077 0.000 0.781 88 A CB 0.188 19.124 19.000 -0.107 0.000 1.020 88 A HN 1.321 nan 8.150 nan 0.000 0.494 89 M N -0.454 119.104 119.600 -0.070 0.000 2.421 89 M HA 0.376 4.859 4.480 0.004 0.000 0.258 89 M C 0.283 176.548 176.300 -0.059 0.000 1.122 89 M CA 0.828 56.094 55.300 -0.058 0.000 1.078 89 M CB 0.060 32.646 32.600 -0.023 0.000 1.380 89 M HN 0.706 nan 8.290 nan 0.000 0.499 90 H N 0.059 118.990 119.070 -0.231 0.000 2.947 90 H HA 0.700 5.260 4.556 0.006 0.000 0.354 90 H C -2.008 173.144 175.328 -0.293 0.000 1.085 90 H CA -0.765 55.114 56.048 -0.281 0.000 1.253 90 H CB 1.454 30.985 29.762 -0.386 0.000 1.757 90 H HN 0.236 nan 8.280 nan 0.000 0.523 91 I N 4.428 124.641 120.570 -0.596 0.000 2.382 91 I HA 0.196 4.368 4.170 0.004 0.000 0.286 91 I C -0.730 175.100 176.117 -0.478 0.000 1.002 91 I CA -0.688 60.381 61.300 -0.386 0.000 1.135 91 I CB 1.665 39.523 38.000 -0.238 0.000 1.288 91 I HN 0.491 nan 8.210 nan 0.000 0.448 92 Q N 6.260 125.888 119.800 -0.286 0.000 2.340 92 Q HA 0.209 4.551 4.340 0.004 0.000 0.259 92 Q C -0.531 175.446 176.000 -0.039 0.000 0.964 92 Q CA -0.342 55.332 55.803 -0.214 0.000 0.900 92 Q CB 1.119 29.640 28.738 -0.361 0.000 1.228 92 Q HN 0.453 nan 8.270 nan 0.000 0.449 93 E N 3.591 123.837 120.200 0.078 0.000 2.229 93 E HA 0.210 4.563 4.350 0.004 0.000 0.283 93 E C -1.032 175.672 176.600 0.174 0.000 1.030 93 E CA -0.252 56.237 56.400 0.148 0.000 0.836 93 E CB 0.623 30.473 29.700 0.250 0.000 1.068 93 E HN 0.833 nan 8.360 nan 0.000 0.401 94 C N 5.405 124.795 119.300 0.150 0.000 3.151 94 C HA 0.220 4.683 4.460 0.004 0.000 0.249 94 C C 0.491 175.546 174.990 0.108 0.000 2.249 94 C CA -0.766 58.361 59.018 0.180 0.000 1.517 94 C CB -1.157 26.730 27.740 0.246 0.000 2.989 94 C HN 0.545 nan 8.230 nan 0.000 0.476 95 V N -1.372 118.578 119.914 0.060 0.000 3.295 95 V HA 0.692 4.814 4.120 0.004 0.000 0.308 95 V C -2.555 173.551 176.094 0.021 0.000 1.068 95 V CA -1.980 60.331 62.300 0.018 0.000 1.062 95 V CB -0.146 31.660 31.823 -0.028 0.000 1.162 95 V HN 0.132 nan 8.190 nan 0.000 0.456 96 P HA 0.122 nan 4.420 nan 0.000 0.268 96 P C -0.591 176.713 177.300 0.007 0.000 1.208 96 P CA 0.116 63.221 63.100 0.008 0.000 0.777 96 P CB 0.163 31.860 31.700 -0.004 0.000 0.875 97 E N 1.828 122.037 120.200 0.016 0.000 1.858 97 E HA 0.016 4.368 4.350 0.004 0.000 0.278 97 E C -0.757 175.840 176.600 -0.005 0.000 1.172 97 E CA 0.423 56.831 56.400 0.014 0.000 1.127 97 E CB -1.036 28.675 29.700 0.018 0.000 1.084 97 E HN 0.176 nan 8.360 nan 0.000 0.455 98 D N 4.069 124.459 120.400 -0.015 0.000 2.616 98 D HA -0.003 4.639 4.640 0.004 0.000 0.238 98 D C 0.428 176.709 176.300 -0.031 0.000 1.354 98 D CA -0.521 53.465 54.000 -0.023 0.000 0.970 98 D CB 1.190 41.975 40.800 -0.025 0.000 1.369 98 D HN 0.370 nan 8.370 nan 0.000 0.585 99 L N 5.154 126.363 121.223 -0.024 0.000 2.017 99 L HA -0.108 4.234 4.340 0.004 0.000 0.208 99 L C 2.437 179.292 176.870 -0.024 0.000 1.073 99 L CA 3.081 57.908 54.840 -0.021 0.000 0.745 99 L CB -0.680 41.371 42.059 -0.014 0.000 0.894 99 L HN 0.621 nan 8.230 nan 0.000 0.432 100 E N -0.383 119.804 120.200 -0.021 0.000 2.085 100 E HA -0.268 4.085 4.350 0.004 0.000 0.194 100 E C 2.094 178.673 176.600 -0.035 0.000 0.994 100 E CA 1.741 58.130 56.400 -0.018 0.000 0.801 100 E CB -1.271 28.421 29.700 -0.013 0.000 0.743 100 E HN 0.544 nan 8.360 nan 0.000 0.453 101 L N 0.387 121.581 121.223 -0.049 0.000 2.056 101 L HA -0.074 4.269 4.340 0.004 0.000 0.207 101 L C 2.352 179.140 176.870 -0.137 0.000 1.078 101 L CA 2.414 57.211 54.840 -0.071 0.000 0.749 101 L CB -0.154 41.868 42.059 -0.062 0.000 0.901 101 L HN 0.250 nan 8.230 nan 0.000 0.433 102 K N -0.462 119.836 120.400 -0.171 0.000 2.057 102 K HA -0.171 4.151 4.320 0.004 0.000 0.206 102 K C 2.134 178.501 176.600 -0.388 0.000 1.050 102 K CA 1.593 57.653 56.287 -0.378 0.000 0.935 102 K CB -0.148 32.194 32.500 -0.262 0.000 0.715 102 K HN 0.324 nan 8.250 nan 0.000 0.439 103 K N 1.136 121.484 120.400 -0.088 0.000 2.097 103 K HA -0.160 4.162 4.320 0.004 0.000 0.206 103 K C 2.139 178.762 176.600 0.039 0.000 1.049 103 K CA 1.161 57.486 56.287 0.064 0.000 0.933 103 K CB -0.006 32.532 32.500 0.063 0.000 0.717 103 K HN 0.063 nan 8.250 nan 0.000 0.442 104 K N 1.279 121.664 120.400 -0.025 0.000 2.026 104 K HA -0.137 4.185 4.320 0.004 0.000 0.208 104 K C 1.990 178.576 176.600 -0.023 0.000 1.048 104 K CA 1.331 57.610 56.287 -0.013 0.000 0.929 104 K CB -0.057 32.427 32.500 -0.026 0.000 0.713 104 K HN 0.040 nan 8.250 nan 0.000 0.439 105 I N 0.429 120.932 120.570 -0.111 0.000 2.226 105 I HA -0.250 3.923 4.170 0.004 0.000 0.245 105 I C 1.883 177.987 176.117 -0.023 0.000 1.100 105 I CA 0.997 62.224 61.300 -0.120 0.000 1.374 105 I CB -0.255 37.599 38.000 -0.244 0.000 1.057 105 I HN 0.089 nan 8.210 nan 0.000 0.413 106 F N 1.040 121.022 119.950 0.053 0.000 2.216 106 F HA -0.162 4.367 4.527 0.002 0.000 0.300 106 F C 2.568 178.402 175.800 0.057 0.000 1.085 106 F CA 0.962 59.006 58.000 0.074 0.000 1.326 106 F CB -1.290 37.796 39.000 0.144 0.000 1.027 106 F HN 0.017 nan 8.300 nan 0.000 0.497 107 A N -0.535 122.409 122.820 0.208 0.000 1.929 107 A HA -0.212 4.110 4.320 0.004 0.000 0.216 107 A C 2.236 179.873 177.584 0.089 0.000 1.176 107 A CA 1.443 53.558 52.037 0.131 0.000 0.628 107 A CB -0.869 18.187 19.000 0.092 0.000 0.816 107 A HN 0.432 nan 8.150 nan 0.000 0.444 108 Q N -0.200 119.638 119.800 0.065 0.000 2.030 108 Q HA -0.161 4.182 4.340 0.004 0.000 0.204 108 Q C 1.973 177.990 176.000 0.029 0.000 0.986 108 Q CA 1.780 57.603 55.803 0.034 0.000 0.843 108 Q CB -0.270 28.476 28.738 0.014 0.000 0.904 108 Q HN 0.657 nan 8.270 nan 0.000 0.420 109 L N 0.549 121.802 121.223 0.050 0.000 2.083 109 L HA -0.189 4.154 4.340 0.004 0.000 0.209 109 L C 2.210 179.084 176.870 0.006 0.000 1.083 109 L CA 1.289 56.140 54.840 0.017 0.000 0.752 109 L CB -0.450 41.647 42.059 0.064 0.000 0.899 109 L HN 0.332 nan 8.230 nan 0.000 0.433 110 D N -0.185 120.262 120.400 0.079 0.000 2.182 110 D HA -0.182 4.461 4.640 0.004 0.000 0.201 110 D C 2.207 178.600 176.300 0.154 0.000 0.986 110 D CA 1.453 55.543 54.000 0.150 0.000 0.847 110 D CB 0.146 41.044 40.800 0.165 0.000 0.942 110 D HN 0.314 nan 8.370 nan 0.000 0.467 111 S N -0.859 114.888 115.700 0.078 0.000 2.528 111 S HA -0.007 4.466 4.470 0.004 0.000 0.219 111 S C 1.923 176.545 174.600 0.037 0.000 0.985 111 S CA 0.355 58.593 58.200 0.063 0.000 0.914 111 S CB -0.381 62.842 63.200 0.038 0.000 0.776 111 S HN 0.580 nan 8.310 nan 0.000 0.526 112 I N -0.874 119.695 120.570 -0.002 0.000 4.471 112 I HA 0.450 4.623 4.170 0.004 0.000 0.326 112 I C 0.551 176.619 176.117 -0.083 0.000 1.300 112 I CA -0.767 60.512 61.300 -0.035 0.000 1.237 112 I CB 0.050 38.019 38.000 -0.050 0.000 1.195 112 I HN 0.220 nan 8.210 nan 0.000 0.427 113 I N 1.797 122.268 120.570 -0.165 0.000 2.945 113 I HA 0.353 4.525 4.170 0.004 0.000 0.292 113 I C -0.017 175.921 176.117 -0.298 0.000 1.093 113 I CA -0.709 60.430 61.300 -0.268 0.000 1.336 113 I CB 0.456 38.228 38.000 -0.380 0.000 1.435 113 I HN 0.130 nan 8.210 nan 0.000 0.593 114 D N 1.633 121.897 120.400 -0.227 0.000 2.478 114 D HA 0.118 4.761 4.640 0.004 0.000 0.274 114 D C 0.062 176.275 176.300 -0.144 0.000 1.234 114 D CA -0.334 53.592 54.000 -0.124 0.000 1.069 114 D CB 0.395 41.151 40.800 -0.074 0.000 1.113 114 D HN 0.531 nan 8.370 nan 0.000 0.571 115 D N -1.731 118.665 120.400 -0.008 0.000 2.340 115 D HA 0.010 4.653 4.640 0.004 0.000 0.220 115 D C 1.395 177.684 176.300 -0.018 0.000 1.039 115 D CA 0.208 54.236 54.000 0.046 0.000 0.866 115 D CB 0.247 41.084 40.800 0.061 0.000 0.913 115 D HN 0.471 nan 8.370 nan 0.000 0.523 116 R N 0.372 120.840 120.500 -0.054 0.000 2.191 116 R HA 0.083 4.426 4.340 0.004 0.000 0.196 116 R C 0.717 176.968 176.300 -0.081 0.000 0.991 116 R CA 0.005 56.072 56.100 -0.055 0.000 1.075 116 R CB 0.223 30.499 30.300 -0.041 0.000 1.040 116 R HN -0.071 nan 8.270 nan 0.000 0.526 117 V N 2.432 122.278 119.914 -0.114 0.000 2.788 117 V HA 0.076 4.199 4.120 0.004 0.000 0.307 117 V C 0.100 176.092 176.094 -0.171 0.000 1.069 117 V CA 0.430 62.645 62.300 -0.141 0.000 1.173 117 V CB 0.548 32.267 31.823 -0.173 0.000 0.925 117 V HN 0.180 nan 8.190 nan 0.000 0.492 118 I N 6.491 126.952 120.570 -0.182 0.000 2.385 118 I HA 0.322 4.494 4.170 0.004 0.000 0.294 118 I C -0.497 175.388 176.117 -0.387 0.000 0.988 118 I CA -0.539 60.621 61.300 -0.233 0.000 1.265 118 I CB 1.616 39.546 38.000 -0.116 0.000 1.388 118 I HN 0.460 nan 8.210 nan 0.000 0.480 119 L N 6.753 127.747 121.223 -0.381 0.000 2.280 119 L HA 0.488 4.831 4.340 0.004 0.000 0.287 119 L C -0.355 176.287 176.870 -0.380 0.000 1.023 119 L CA 0.300 54.910 54.840 -0.384 0.000 0.819 119 L CB 1.250 43.092 42.059 -0.361 0.000 1.212 119 L HN 0.535 nan 8.230 nan 0.000 0.420 120 S N 3.421 118.945 115.700 -0.293 0.000 2.561 120 S HA 0.647 5.119 4.470 0.004 0.000 0.303 120 S C -0.719 173.938 174.600 0.096 0.000 1.110 120 S CA -0.463 57.665 58.200 -0.120 0.000 1.034 120 S CB 1.241 64.340 63.200 -0.169 0.000 1.010 120 S HN 0.768 nan 8.310 nan 0.000 0.482 121 S N 3.085 118.951 115.700 0.277 0.000 2.541 121 S HA 0.438 4.911 4.470 0.004 0.000 0.283 121 S C 0.806 175.597 174.600 0.318 0.000 1.196 121 S CA -0.610 57.812 58.200 0.370 0.000 1.062 121 S CB 1.133 64.607 63.200 0.458 0.000 1.009 121 S HN 0.725 nan 8.310 nan 0.000 0.502 122 S N 2.437 118.344 115.700 0.344 0.000 2.593 122 S HA 0.074 4.547 4.470 0.004 0.000 0.217 122 S C 0.844 175.695 174.600 0.418 0.000 0.966 122 S CA -0.001 58.459 58.200 0.433 0.000 0.914 122 S CB -0.204 63.290 63.200 0.490 0.000 0.776 122 S HN 0.840 nan 8.310 nan 0.000 0.523 123 T N 1.269 116.024 114.554 0.335 0.000 2.946 123 T HA 0.040 4.393 4.350 0.004 0.000 0.311 123 T C 1.112 175.960 174.700 0.247 0.000 1.063 123 T CA 0.182 62.438 62.100 0.260 0.000 1.139 123 T CB 0.490 69.485 68.868 0.211 0.000 0.994 123 T HN 0.148 nan 8.240 nan 0.000 0.547 124 S N 2.046 117.782 115.700 0.061 0.000 2.503 124 S HA 0.066 4.538 4.470 0.004 0.000 0.217 124 S C 1.635 175.985 174.600 -0.417 0.000 0.999 124 S CA 0.366 58.372 58.200 -0.324 0.000 0.914 124 S CB -0.027 63.122 63.200 -0.086 0.000 0.782 124 S HN 0.970 nan 8.310 nan 0.000 0.520 125 C N -0.526 118.609 119.300 -0.275 0.000 4.015 125 C HA 0.517 4.980 4.460 0.004 0.000 0.323 125 C C 0.044 174.860 174.990 -0.291 0.000 1.724 125 C CA -0.838 57.923 59.018 -0.429 0.000 1.828 125 C CB -1.180 26.409 27.740 -0.252 0.000 3.083 125 C HN 0.218 nan 8.230 nan 0.000 0.640 126 L N 2.580 123.757 121.223 -0.077 0.000 2.350 126 L HA 0.522 4.865 4.340 0.004 0.000 0.275 126 L C 0.309 177.233 176.870 0.090 0.000 1.099 126 L CA -0.199 54.635 54.840 -0.009 0.000 0.808 126 L CB 0.859 42.923 42.059 0.010 0.000 1.149 126 L HN 0.141 nan 8.230 nan 0.000 0.442 127 M N 3.242 122.873 119.600 0.051 0.000 2.217 127 M HA 0.186 4.669 4.480 0.004 0.000 0.354 127 M C -1.480 174.854 176.300 0.055 0.000 1.225 127 M CA -2.256 53.114 55.300 0.116 0.000 1.137 127 M CB 0.593 33.228 32.600 0.059 0.000 1.576 127 M HN 0.210 nan 8.290 nan 0.000 0.461 128 P HA -0.136 nan 4.420 nan 0.000 0.216 128 P C 1.337 178.740 177.300 0.171 0.000 1.150 128 P CA 1.585 64.743 63.100 0.097 0.000 0.843 128 P CB -0.053 31.823 31.700 0.293 0.000 0.787 129 S N -1.250 114.503 115.700 0.088 0.000 2.442 129 S HA -0.119 4.353 4.470 0.004 0.000 0.236 129 S C 1.731 176.391 174.600 0.100 0.000 1.007 129 S CA 0.999 59.232 58.200 0.056 0.000 0.965 129 S CB -0.698 62.465 63.200 -0.061 0.000 0.773 129 S HN 0.091 nan 8.310 nan 0.000 0.504 130 K N 1.208 121.630 120.400 0.037 0.000 2.168 130 K HA 0.353 4.675 4.320 0.004 0.000 0.201 130 K C 2.130 178.720 176.600 -0.017 0.000 1.049 130 K CA 0.390 56.689 56.287 0.019 0.000 0.974 130 K CB -0.749 31.752 32.500 0.002 0.000 0.792 130 K HN 0.370 nan 8.250 nan 0.000 0.463 131 L N 0.038 121.169 121.223 -0.153 0.000 2.042 131 L HA -0.135 4.208 4.340 0.004 0.000 0.210 131 L C 1.314 178.021 176.870 -0.272 0.000 1.076 131 L CA 1.412 56.058 54.840 -0.324 0.000 0.749 131 L CB -0.252 41.281 42.059 -0.877 0.000 0.893 131 L HN 0.031 nan 8.230 nan 0.000 0.432 132 F N -0.434 119.562 119.950 0.077 0.000 2.668 132 F HA 0.377 4.905 4.527 0.001 0.000 0.301 132 F C 1.138 176.921 175.800 -0.028 0.000 1.106 132 F CA -1.064 56.903 58.000 -0.056 0.000 1.289 132 F CB -0.838 38.041 39.000 -0.203 0.000 1.006 132 F HN -0.175 nan 8.300 nan 0.000 0.535 133 A N 0.376 123.306 122.820 0.183 0.000 2.546 133 A HA 0.398 4.720 4.320 0.004 0.000 0.243 133 A C 1.665 179.309 177.584 0.099 0.000 1.063 133 A CA 0.846 52.974 52.037 0.153 0.000 0.757 133 A CB -0.654 18.415 19.000 0.116 0.000 0.991 133 A HN 1.090 nan 8.150 nan 0.000 0.503 134 G N 1.141 109.983 108.800 0.069 0.000 2.168 134 G HA2 -0.225 3.737 3.960 0.004 0.000 0.263 134 G HA3 -0.225 3.737 3.960 0.004 0.000 0.263 134 G C 0.115 175.027 174.900 0.020 0.000 0.977 134 G CA 0.539 45.663 45.100 0.040 0.000 0.659 134 G HN 0.831 nan 8.290 nan 0.000 0.533 135 L N 0.397 121.626 121.223 0.009 0.000 2.349 135 L HA 0.297 4.640 4.340 0.004 0.000 0.275 135 L C 2.153 178.981 176.870 -0.069 0.000 1.115 135 L CA -0.829 54.011 54.840 -0.001 0.000 0.820 135 L CB 1.341 43.409 42.059 0.015 0.000 1.135 135 L HN -0.061 nan 8.230 nan 0.000 0.445 136 V N 1.977 121.836 119.914 -0.092 0.000 2.392 136 V HA -0.258 3.864 4.120 0.004 0.000 0.249 136 V C 1.597 177.495 176.094 -0.326 0.000 1.059 136 V CA 1.594 63.757 62.300 -0.229 0.000 1.051 136 V CB -0.787 30.856 31.823 -0.300 0.000 0.658 136 V HN 0.714 nan 8.190 nan 0.000 0.455 137 H N -1.323 117.682 119.070 -0.110 0.000 2.568 137 H HA 0.251 4.808 4.556 0.001 0.000 0.302 137 H C 1.802 176.994 175.328 -0.226 0.000 1.065 137 H CA 0.177 56.136 56.048 -0.147 0.000 1.140 137 H CB 0.517 30.195 29.762 -0.140 0.000 1.474 137 H HN 0.252 nan 8.280 nan 0.000 0.545 138 V N 1.223 121.031 119.914 -0.177 0.000 2.380 138 V HA -0.307 3.816 4.120 0.004 0.000 0.251 138 V C 2.070 177.981 176.094 -0.305 0.000 1.063 138 V CA 1.899 64.008 62.300 -0.318 0.000 1.055 138 V CB -0.211 31.386 31.823 -0.376 0.000 0.657 138 V HN 0.376 nan 8.190 nan 0.000 0.455 139 K N -0.690 119.598 120.400 -0.188 0.000 2.211 139 K HA -0.226 4.096 4.320 0.004 0.000 0.204 139 K C 1.890 178.394 176.600 -0.160 0.000 1.047 139 K CA 1.869 58.073 56.287 -0.138 0.000 0.935 139 K CB -0.152 32.296 32.500 -0.087 0.000 0.728 139 K HN 0.619 nan 8.250 nan 0.000 0.452 140 Q N -0.604 119.080 119.800 -0.192 0.000 2.360 140 Q HA 0.084 4.426 4.340 0.004 0.000 0.202 140 Q C -0.150 175.640 176.000 -0.350 0.000 0.915 140 Q CA -0.209 55.467 55.803 -0.212 0.000 0.943 140 Q CB 0.568 29.205 28.738 -0.168 0.000 1.064 140 Q HN 0.162 nan 8.270 nan 0.000 0.511 141 C N 0.825 119.813 119.300 -0.520 0.000 2.370 141 C HA 0.715 5.177 4.460 0.004 0.000 0.354 141 C C 0.085 174.653 174.990 -0.702 0.000 1.218 141 C CA -0.678 57.769 59.018 -0.952 0.000 2.154 141 C CB 0.167 26.864 27.740 -1.738 0.000 2.391 141 C HN 0.449 nan 8.230 nan 0.000 0.540 142 I N 1.462 121.683 120.570 -0.582 0.000 2.882 142 I HA 0.381 4.554 4.170 0.004 0.000 0.298 142 I C -1.360 174.829 176.117 0.120 0.000 1.462 142 I CA -0.380 60.848 61.300 -0.120 0.000 1.000 142 I CB 1.731 39.679 38.000 -0.086 0.000 1.340 142 I HN 0.352 nan 8.210 nan 0.000 0.462 143 V N 5.308 125.321 119.914 0.164 0.000 2.407 143 V HA 0.686 4.809 4.120 0.004 0.000 0.278 143 V C 0.217 176.361 176.094 0.084 0.000 1.037 143 V CA -0.263 62.123 62.300 0.143 0.000 0.900 143 V CB 1.256 33.095 31.823 0.026 0.000 0.983 143 V HN 0.714 nan 8.190 nan 0.000 0.459 144 A N 4.347 127.265 122.820 0.163 0.000 2.536 144 A HA 0.402 4.724 4.320 0.004 0.000 0.329 144 A C -0.264 177.532 177.584 0.352 0.000 1.321 144 A CA -0.471 51.687 52.037 0.201 0.000 0.804 144 A CB -0.028 19.074 19.000 0.169 0.000 1.126 144 A HN 0.953 nan 8.150 nan 0.000 0.480 145 H N 5.208 124.386 119.070 0.181 0.000 2.652 145 H HA 0.401 4.959 4.556 0.004 0.000 0.298 145 H C -2.634 172.797 175.328 0.171 0.000 1.076 145 H CA -1.527 54.651 56.048 0.217 0.000 1.360 145 H CB 1.464 31.350 29.762 0.207 0.000 1.421 145 H HN 0.423 nan 8.280 nan 0.000 0.464 146 P HA 0.158 nan 4.420 nan 0.000 0.287 146 P C -0.952 175.995 177.300 -0.589 0.000 1.296 146 P CA -0.698 62.158 63.100 -0.407 0.000 0.811 146 P CB 2.200 33.587 31.700 -0.521 0.000 1.211 147 V N 0.828 120.509 119.914 -0.389 0.000 2.444 147 V HA 0.286 4.408 4.120 0.004 0.000 0.294 147 V C 0.284 176.261 176.094 -0.195 0.000 1.022 147 V CA -0.657 61.486 62.300 -0.261 0.000 0.850 147 V CB 0.816 32.532 31.823 -0.178 0.000 0.992 147 V HN 0.533 nan 8.190 nan 0.000 0.426 148 N N 5.946 124.571 118.700 -0.125 0.000 2.520 148 N HA 0.361 5.104 4.740 0.004 0.000 0.273 148 N C -2.364 173.111 175.510 -0.059 0.000 1.155 148 N CA -1.139 51.850 53.050 -0.102 0.000 0.967 148 N CB 1.117 39.572 38.487 -0.054 0.000 1.092 148 N HN 0.423 nan 8.380 nan 0.000 0.457 149 P HA 0.242 nan 4.420 nan 0.000 0.280 149 P C -2.409 174.781 177.300 -0.183 0.000 1.300 149 P CA -1.459 61.573 63.100 -0.115 0.000 0.785 149 P CB 1.213 32.872 31.700 -0.069 0.000 0.874 150 P HA -0.090 nan 4.420 nan 0.000 0.226 150 P C 1.203 178.323 177.300 -0.299 0.000 1.153 150 P CA 0.721 63.621 63.100 -0.332 0.000 0.777 150 P CB -0.204 31.167 31.700 -0.549 0.000 0.794 151 Y N -1.307 118.732 120.300 -0.434 0.000 2.421 151 Y HA -0.174 4.378 4.550 0.004 0.000 0.292 151 Y C 1.436 177.130 175.900 -0.343 0.000 1.136 151 Y CA 1.569 59.405 58.100 -0.440 0.000 1.255 151 Y CB -0.158 37.962 38.460 -0.567 0.000 0.991 151 Y HN -0.045 nan 8.280 nan 0.000 0.552 152 Y N -1.411 118.869 120.300 -0.032 0.000 2.522 152 Y HA 0.280 4.833 4.550 0.005 0.000 0.277 152 Y C 0.482 176.309 175.900 -0.122 0.000 1.104 152 Y CA -0.682 57.375 58.100 -0.073 0.000 1.260 152 Y CB 0.074 38.509 38.460 -0.042 0.000 1.151 152 Y HN -0.236 nan 8.280 nan 0.000 0.539 153 I N 4.030 124.593 120.570 -0.012 0.000 2.307 153 I HA 0.185 4.357 4.170 0.004 0.000 0.289 153 I C -1.638 174.395 176.117 -0.140 0.000 1.021 153 I CA -1.730 59.526 61.300 -0.072 0.000 1.224 153 I CB 1.870 39.825 38.000 -0.074 0.000 1.376 153 I HN -0.112 nan 8.210 nan 0.000 0.470 154 P HA -0.028 nan 4.420 nan 0.000 0.235 154 P C 0.436 177.648 177.300 -0.146 0.000 1.177 154 P CA 0.143 63.151 63.100 -0.153 0.000 0.785 154 P CB 0.433 32.060 31.700 -0.122 0.000 0.885 155 L N 1.197 122.344 121.223 -0.127 0.000 2.499 155 L HA 0.085 4.428 4.340 0.004 0.000 0.273 155 L C -0.495 176.303 176.870 -0.120 0.000 1.195 155 L CA 0.415 55.193 54.840 -0.104 0.000 0.882 155 L CB 0.295 42.302 42.059 -0.085 0.000 1.133 155 L HN -0.273 nan 8.230 nan 0.000 0.483 156 V N 5.266 125.137 119.914 -0.071 0.000 2.525 156 V HA 0.344 4.466 4.120 0.004 0.000 0.299 156 V C -0.420 175.683 176.094 0.014 0.000 1.034 156 V CA -0.782 61.505 62.300 -0.022 0.000 0.863 156 V CB 1.661 33.516 31.823 0.053 0.000 0.999 156 V HN 0.751 nan 8.190 nan 0.000 0.423 157 E N 5.078 125.305 120.200 0.047 0.000 2.194 157 E HA 0.465 4.817 4.350 0.004 0.000 0.284 157 E C -1.039 175.566 176.600 0.009 0.000 1.035 157 E CA -0.352 56.075 56.400 0.046 0.000 0.836 157 E CB 1.454 31.216 29.700 0.104 0.000 1.070 157 E HN 0.501 nan 8.360 nan 0.000 0.401 158 L N 3.788 125.005 121.223 -0.010 0.000 2.265 158 L HA 0.364 4.707 4.340 0.004 0.000 0.289 158 L C -0.690 176.130 176.870 -0.084 0.000 1.033 158 L CA -0.907 53.922 54.840 -0.019 0.000 0.814 158 L CB 0.982 43.058 42.059 0.028 0.000 1.203 158 L HN 0.267 nan 8.230 nan 0.000 0.423 159 V N 4.348 124.174 119.914 -0.145 0.000 2.376 159 V HA 0.411 4.533 4.120 0.004 0.000 0.287 159 V C -2.112 173.950 176.094 -0.053 0.000 1.015 159 V CA -1.546 60.639 62.300 -0.191 0.000 0.834 159 V CB 1.429 32.928 31.823 -0.539 0.000 1.001 159 V HN 0.568 nan 8.190 nan 0.000 0.428 160 P HA 0.243 nan 4.420 nan 0.000 0.278 160 P C -0.666 176.705 177.300 0.119 0.000 1.258 160 P CA -0.318 62.811 63.100 0.048 0.000 0.811 160 P CB 1.071 32.786 31.700 0.024 0.000 1.063 161 H N 1.546 120.654 119.070 0.063 0.000 2.551 161 H HA 0.153 4.712 4.556 0.005 0.000 0.358 161 H C -1.551 173.798 175.328 0.035 0.000 1.151 161 H CA -1.525 54.579 56.048 0.092 0.000 1.374 161 H CB 0.793 30.633 29.762 0.131 0.000 1.473 161 H HN 0.133 nan 8.280 nan 0.000 0.574 162 P HA -0.133 nan 4.420 nan 0.000 0.218 162 P C 0.248 177.625 177.300 0.129 0.000 1.146 162 P CA 1.603 64.673 63.100 -0.051 0.000 0.820 162 P CB 0.240 31.840 31.700 -0.167 0.000 0.778 163 E N -2.454 117.988 120.200 0.404 0.000 2.498 163 E HA 0.074 4.427 4.350 0.004 0.000 0.203 163 E C -0.051 176.596 176.600 0.078 0.000 1.013 163 E CA -0.059 56.461 56.400 0.200 0.000 0.927 163 E CB -0.054 29.746 29.700 0.167 0.000 1.012 163 E HN 0.096 nan 8.360 nan 0.000 0.482 164 T N 2.338 116.944 114.554 0.087 0.000 2.866 164 T HA 0.095 4.447 4.350 0.004 0.000 0.293 164 T C 0.278 174.966 174.700 -0.020 0.000 1.005 164 T CA -0.067 62.022 62.100 -0.018 0.000 1.162 164 T CB 0.567 69.428 68.868 -0.010 0.000 0.968 164 T HN 0.151 nan 8.240 nan 0.000 0.530 165 A N 6.437 129.230 122.820 -0.046 0.000 2.511 165 A HA 0.319 4.641 4.320 0.004 0.000 0.242 165 A C -0.877 176.689 177.584 -0.030 0.000 1.069 165 A CA -1.276 50.740 52.037 -0.035 0.000 0.763 165 A CB -0.037 18.938 19.000 -0.042 0.000 1.001 165 A HN 0.529 nan 8.150 nan 0.000 0.498 166 P HA -0.195 nan 4.420 nan 0.000 0.216 166 P C 1.712 178.998 177.300 -0.024 0.000 1.150 166 P CA 2.272 65.358 63.100 -0.023 0.000 0.843 166 P CB -0.166 31.521 31.700 -0.022 0.000 0.787 167 T N -4.453 110.086 114.554 -0.024 0.000 2.803 167 T HA -0.153 4.199 4.350 0.004 0.000 0.269 167 T C 1.702 176.390 174.700 -0.020 0.000 1.052 167 T CA 1.985 64.073 62.100 -0.020 0.000 1.136 167 T CB -1.753 67.103 68.868 -0.020 0.000 0.864 167 T HN 0.057 nan 8.240 nan 0.000 0.467 168 T N 1.775 116.310 114.554 -0.031 0.000 2.777 168 T HA -0.026 4.326 4.350 0.004 0.000 0.266 168 T C 2.148 176.839 174.700 -0.015 0.000 1.040 168 T CA 1.241 63.319 62.100 -0.037 0.000 1.141 168 T CB -0.538 68.286 68.868 -0.073 0.000 0.868 168 T HN 0.304 nan 8.240 nan 0.000 0.444 169 V N 1.989 121.896 119.914 -0.012 0.000 2.307 169 V HA -0.154 3.968 4.120 0.004 0.000 0.245 169 V C 2.390 178.503 176.094 0.032 0.000 1.045 169 V CA 1.667 63.972 62.300 0.008 0.000 1.024 169 V CB -0.532 31.289 31.823 -0.004 0.000 0.651 169 V HN 0.394 nan 8.190 nan 0.000 0.449 170 D N -0.124 120.280 120.400 0.006 0.000 2.117 170 D HA -0.119 4.523 4.640 0.004 0.000 0.198 170 D C 2.439 178.770 176.300 0.052 0.000 0.982 170 D CA 1.120 55.125 54.000 0.008 0.000 0.828 170 D CB -0.224 40.562 40.800 -0.024 0.000 0.967 170 D HN 0.353 nan 8.370 nan 0.000 0.464 171 R N 0.010 120.530 120.500 0.033 0.000 2.091 171 R HA -0.075 4.267 4.340 0.004 0.000 0.238 171 R C 2.258 178.582 176.300 0.041 0.000 1.136 171 R CA 1.501 57.623 56.100 0.036 0.000 0.959 171 R CB -0.297 30.013 30.300 0.017 0.000 0.856 171 R HN 0.145 nan 8.270 nan 0.000 0.437 172 T N -0.272 114.311 114.554 0.047 0.000 2.857 172 T HA -0.141 4.212 4.350 0.004 0.000 0.266 172 T C 1.608 176.333 174.700 0.043 0.000 1.048 172 T CA 0.927 63.046 62.100 0.032 0.000 1.139 172 T CB -0.322 68.579 68.868 0.055 0.000 0.874 172 T HN 0.366 nan 8.240 nan 0.000 0.455 173 H N 1.704 120.767 119.070 -0.011 0.000 2.290 173 H HA -0.062 4.497 4.556 0.004 0.000 0.298 173 H C 2.393 177.718 175.328 -0.005 0.000 1.087 173 H CA 1.908 57.952 56.048 -0.007 0.000 1.291 173 H CB -0.362 29.398 29.762 -0.005 0.000 1.369 173 H HN 0.349 nan 8.280 nan 0.000 0.492 174 A N 1.050 123.977 122.820 0.178 0.000 1.933 174 A HA -0.129 4.194 4.320 0.004 0.000 0.218 174 A C 2.576 180.187 177.584 0.044 0.000 1.175 174 A CA 1.378 53.487 52.037 0.119 0.000 0.628 174 A CB -0.776 18.292 19.000 0.113 0.000 0.814 174 A HN 0.423 nan 8.150 nan 0.000 0.444 175 L N -0.836 120.390 121.223 0.005 0.000 2.056 175 L HA -0.128 4.215 4.340 0.004 0.000 0.207 175 L C 2.341 179.170 176.870 -0.068 0.000 1.078 175 L CA 1.928 56.741 54.840 -0.045 0.000 0.749 175 L CB -0.518 41.438 42.059 -0.171 0.000 0.901 175 L HN 0.292 nan 8.230 nan 0.000 0.433 176 M N -0.668 118.870 119.600 -0.102 0.000 2.159 176 M HA -0.172 4.311 4.480 0.004 0.000 0.263 176 M C 2.121 178.348 176.300 -0.120 0.000 1.063 176 M CA 1.455 56.687 55.300 -0.115 0.000 1.110 176 M CB -1.167 31.365 32.600 -0.114 0.000 1.374 176 M HN 0.200 nan 8.290 nan 0.000 0.411 177 K N 0.351 120.670 120.400 -0.136 0.000 2.057 177 K HA -0.146 4.177 4.320 0.004 0.000 0.206 177 K C 1.986 178.570 176.600 -0.026 0.000 1.050 177 K CA 1.088 57.315 56.287 -0.101 0.000 0.935 177 K CB -0.494 31.953 32.500 -0.088 0.000 0.715 177 K HN 0.144 nan 8.250 nan 0.000 0.439 178 K N 2.101 122.522 120.400 0.034 0.000 2.097 178 K HA -0.089 4.233 4.320 0.004 0.000 0.206 178 K C 1.870 178.532 176.600 0.104 0.000 1.049 178 K CA 1.064 57.415 56.287 0.107 0.000 0.933 178 K CB -0.345 32.304 32.500 0.250 0.000 0.717 178 K HN 0.349 nan 8.250 nan 0.000 0.442 179 I N -3.819 116.789 120.570 0.062 0.000 3.684 179 I HA 0.322 4.495 4.170 0.004 0.000 0.304 179 I C 0.962 177.026 176.117 -0.089 0.000 1.278 179 I CA 0.535 61.833 61.300 -0.003 0.000 1.272 179 I CB -0.065 37.851 38.000 -0.140 0.000 1.029 179 I HN 0.225 nan 8.210 nan 0.000 0.458 180 G N 0.328 109.079 108.800 -0.081 0.000 2.176 180 G HA2 -0.196 3.766 3.960 0.004 0.000 0.232 180 G HA3 -0.196 3.766 3.960 0.004 0.000 0.232 180 G C 0.189 175.010 174.900 -0.132 0.000 0.986 180 G CA -0.159 44.878 45.100 -0.105 0.000 0.643 180 G HN 0.421 nan 8.290 nan 0.000 0.522 181 Q N -0.625 119.091 119.800 -0.140 0.000 2.222 181 Q HA 0.578 4.920 4.340 0.004 0.000 0.211 181 Q C 0.399 176.322 176.000 -0.128 0.000 1.013 181 Q CA -0.252 55.464 55.803 -0.145 0.000 0.993 181 Q CB 1.352 30.009 28.738 -0.137 0.000 1.151 181 Q HN 0.616 nan 8.270 nan 0.000 0.544 182 C N 3.277 122.506 119.300 -0.118 0.000 2.647 182 C HA 0.474 4.937 4.460 0.004 0.000 0.273 182 C C -2.482 172.449 174.990 -0.099 0.000 1.088 182 C CA -1.857 57.098 59.018 -0.105 0.000 1.529 182 C CB -0.140 27.554 27.740 -0.077 0.000 1.810 182 C HN 0.437 nan 8.230 nan 0.000 0.422 183 P HA 0.446 nan 4.420 nan 0.000 0.275 183 P C -0.784 176.505 177.300 -0.017 0.000 1.228 183 P CA 0.165 63.205 63.100 -0.101 0.000 0.786 183 P CB 1.218 32.785 31.700 -0.223 0.000 0.927 184 M N 0.144 119.760 119.600 0.028 0.000 2.664 184 M HA 0.751 5.233 4.480 0.004 0.000 0.279 184 M C -0.639 175.693 176.300 0.054 0.000 1.275 184 M CA -1.213 54.120 55.300 0.055 0.000 0.829 184 M CB 1.526 34.141 32.600 0.026 0.000 1.727 184 M HN -0.012 nan 8.290 nan 0.000 0.459 185 R N 0.437 120.964 120.500 0.045 0.000 2.387 185 R HA 0.804 5.146 4.340 0.004 0.000 0.314 185 R C -2.083 174.220 176.300 0.005 0.000 0.958 185 R CA -0.585 55.529 56.100 0.024 0.000 0.846 185 R CB 1.398 31.711 30.300 0.022 0.000 1.147 185 R HN 0.736 nan 8.270 nan 0.000 0.447 186 V N 6.321 126.227 119.914 -0.013 0.000 2.364 186 V HA 0.145 4.268 4.120 0.004 0.000 0.272 186 V C 0.806 176.894 176.094 -0.010 0.000 1.036 186 V CA -0.496 61.798 62.300 -0.011 0.000 0.880 186 V CB 1.455 33.257 31.823 -0.035 0.000 0.991 186 V HN 0.825 nan 8.190 nan 0.000 0.460 187 Q N 3.126 122.926 119.800 0.001 0.000 2.123 187 Q HA 0.036 4.379 4.340 0.004 0.000 0.199 187 Q C 0.176 176.176 176.000 0.000 0.000 0.966 187 Q CA 1.152 56.955 55.803 -0.001 0.000 0.845 187 Q CB 0.254 28.992 28.738 0.000 0.000 0.907 187 Q HN 0.646 nan 8.270 nan 0.000 0.439 188 K N 1.293 121.698 120.400 0.008 0.000 2.468 188 K HA 0.229 4.551 4.320 0.004 0.000 0.252 188 K C -0.745 175.875 176.600 0.034 0.000 0.932 188 K CA -0.471 55.823 56.287 0.011 0.000 0.794 188 K CB 2.106 34.612 32.500 0.010 0.000 1.241 188 K HN 0.062 nan 8.250 nan 0.000 0.428 189 E N 1.287 121.513 120.200 0.043 0.000 2.392 189 E HA 0.275 4.627 4.350 0.004 0.000 0.264 189 E C -0.211 176.453 176.600 0.107 0.000 1.024 189 E CA -0.717 55.749 56.400 0.111 0.000 0.903 189 E CB 0.735 30.508 29.700 0.123 0.000 0.963 189 E HN 0.305 nan 8.360 nan 0.000 0.432 190 V N -1.676 118.332 119.914 0.158 0.000 3.188 190 V HA 0.742 4.865 4.120 0.004 0.000 0.305 190 V C -0.214 175.913 176.094 0.056 0.000 1.232 190 V CA -0.916 61.437 62.300 0.087 0.000 1.043 190 V CB 1.270 33.132 31.823 0.065 0.000 1.068 190 V HN 0.962 nan 8.190 nan 0.000 0.439 191 A N 1.173 123.986 122.820 -0.013 0.000 2.520 191 A HA 0.563 4.886 4.320 0.004 0.000 0.245 191 A C 1.564 179.059 177.584 -0.147 0.000 1.072 191 A CA 0.808 52.788 52.037 -0.094 0.000 0.761 191 A CB -0.610 18.360 19.000 -0.050 0.000 1.004 191 A HN 2.917 nan 8.150 nan 0.000 0.499 192 G N 1.553 110.149 108.800 -0.340 0.000 2.179 192 G HA2 -0.170 3.792 3.960 0.004 0.000 0.260 192 G HA3 -0.170 3.792 3.960 0.004 0.000 0.260 192 G C 0.516 175.231 174.900 -0.308 0.000 0.977 192 G CA 0.383 45.255 45.100 -0.380 0.000 0.641 192 G HN 1.574 nan 8.290 nan 0.000 0.533 193 F N -2.203 117.699 119.950 -0.080 0.000 3.078 193 F HA -0.330 4.199 4.527 0.003 0.000 0.250 193 F C 2.224 177.995 175.800 -0.048 0.000 1.463 193 F CA 1.490 59.459 58.000 -0.052 0.000 1.788 193 F CB -1.753 37.219 39.000 -0.046 0.000 0.886 193 F HN 0.276 nan 8.300 nan 0.000 0.305 194 V N -0.578 119.451 119.914 0.192 0.000 2.743 194 V HA 0.068 4.191 4.120 0.004 0.000 0.237 194 V C 1.877 177.979 176.094 0.012 0.000 1.113 194 V CA 0.971 63.312 62.300 0.069 0.000 1.141 194 V CB -0.256 31.598 31.823 0.052 0.000 0.873 194 V HN 0.611 nan 8.190 nan 0.000 0.486 195 L N 0.803 122.049 121.223 0.038 0.000 1.989 195 L HA -0.212 4.131 4.340 0.004 0.000 0.211 195 L C 2.257 179.053 176.870 -0.124 0.000 1.071 195 L CA 2.127 56.959 54.840 -0.014 0.000 0.749 195 L CB -0.434 41.655 42.059 0.050 0.000 0.890 195 L HN 0.342 nan 8.230 nan 0.000 0.431 196 N N -0.102 118.461 118.700 -0.228 0.000 2.381 196 N HA -0.128 4.615 4.740 0.004 0.000 0.182 196 N C 1.803 176.945 175.510 -0.614 0.000 1.025 196 N CA 0.961 53.644 53.050 -0.611 0.000 0.888 196 N CB -0.181 37.807 38.487 -0.832 0.000 0.965 196 N HN 0.406 nan 8.380 nan 0.000 0.438 197 R N 0.251 120.589 120.500 -0.270 0.000 2.075 197 R HA 0.048 4.390 4.340 0.004 0.000 0.232 197 R C 2.095 178.367 176.300 -0.047 0.000 1.126 197 R CA 0.787 56.821 56.100 -0.111 0.000 0.963 197 R CB -0.343 29.935 30.300 -0.037 0.000 0.858 197 R HN 0.215 nan 8.270 nan 0.000 0.435 198 L N 0.515 121.702 121.223 -0.059 0.000 2.056 198 L HA -0.172 4.170 4.340 0.004 0.000 0.207 198 L C 2.815 179.686 176.870 0.001 0.000 1.078 198 L CA 1.312 56.138 54.840 -0.023 0.000 0.749 198 L CB -0.595 41.431 42.059 -0.055 0.000 0.901 198 L HN 0.281 nan 8.230 nan 0.000 0.433 199 Q N -0.437 119.330 119.800 -0.056 0.000 2.096 199 Q HA -0.234 4.108 4.340 0.004 0.000 0.204 199 Q C 2.255 178.360 176.000 0.174 0.000 0.982 199 Q CA 1.830 57.641 55.803 0.014 0.000 0.850 199 Q CB -0.021 28.684 28.738 -0.055 0.000 0.901 199 Q HN 0.428 nan 8.270 nan 0.000 0.422 200 Y N -0.586 119.724 120.300 0.017 0.000 2.395 200 Y HA 0.059 4.611 4.550 0.004 0.000 0.293 200 Y C 2.252 178.191 175.900 0.065 0.000 1.123 200 Y CA 0.428 58.537 58.100 0.015 0.000 1.227 200 Y CB -1.021 37.423 38.460 -0.026 0.000 1.012 200 Y HN 0.232 nan 8.280 nan 0.000 0.552 201 A N 0.462 123.414 122.820 0.220 0.000 1.908 201 A HA -0.174 4.149 4.320 0.004 0.000 0.218 201 A C 2.329 180.034 177.584 0.201 0.000 1.181 201 A CA 1.793 53.947 52.037 0.195 0.000 0.627 201 A CB -1.021 18.072 19.000 0.155 0.000 0.818 201 A HN 0.399 nan 8.150 nan 0.000 0.445 202 I N -0.545 120.134 120.570 0.182 0.000 2.202 202 I HA -0.234 3.939 4.170 0.004 0.000 0.242 202 I C 2.328 178.555 176.117 0.183 0.000 1.091 202 I CA 1.279 62.684 61.300 0.175 0.000 1.368 202 I CB -0.337 37.758 38.000 0.159 0.000 1.058 202 I HN 0.285 nan 8.210 nan 0.000 0.410 203 I N -0.003 120.690 120.570 0.206 0.000 2.163 203 I HA -0.359 3.814 4.170 0.004 0.000 0.243 203 I C 2.811 179.089 176.117 0.269 0.000 1.085 203 I CA 1.570 63.008 61.300 0.229 0.000 1.347 203 I CB -0.364 37.748 38.000 0.186 0.000 1.044 203 I HN 0.240 nan 8.210 nan 0.000 0.408 204 S N 0.435 116.275 115.700 0.234 0.000 2.353 204 S HA -0.288 4.184 4.470 0.004 0.000 0.222 204 S C 2.023 176.691 174.600 0.112 0.000 1.035 204 S CA 2.171 60.489 58.200 0.197 0.000 1.025 204 S CB -0.224 63.079 63.200 0.172 0.000 0.902 204 S HN 0.444 nan 8.310 nan 0.000 0.440 205 E N 1.099 121.333 120.200 0.057 0.000 2.106 205 E HA 0.062 4.414 4.350 0.004 0.000 0.192 205 E C 2.001 178.593 176.600 -0.013 0.000 0.984 205 E CA 1.410 57.747 56.400 -0.106 0.000 0.806 205 E CB -0.746 28.836 29.700 -0.196 0.000 0.750 205 E HN 0.505 nan 8.360 nan 0.000 0.458 206 A N 1.091 123.967 122.820 0.094 0.000 1.883 206 A HA -0.191 4.131 4.320 0.004 0.000 0.217 206 A C 2.253 179.921 177.584 0.140 0.000 1.186 206 A CA 1.489 53.592 52.037 0.110 0.000 0.624 206 A CB -1.400 17.692 19.000 0.153 0.000 0.822 206 A HN 0.670 nan 8.150 nan 0.000 0.444 207 W N 0.890 122.191 121.300 0.002 0.000 2.335 207 W HA -0.181 4.481 4.660 0.005 0.000 0.311 207 W C 2.342 178.807 176.519 -0.089 0.000 1.213 207 W CA 1.973 59.307 57.345 -0.018 0.000 1.274 207 W CB -0.318 29.148 29.460 0.009 0.000 1.148 207 W HN 0.351 nan 8.180 nan 0.000 0.498 208 R N 0.028 120.609 120.500 0.135 0.000 2.073 208 R HA -0.189 4.153 4.340 0.004 0.000 0.234 208 R C 2.424 178.674 176.300 -0.083 0.000 1.134 208 R CA 1.848 57.939 56.100 -0.016 0.000 0.952 208 R CB -1.017 29.237 30.300 -0.077 0.000 0.850 208 R HN 0.263 nan 8.270 nan 0.000 0.433 209 L N 0.671 121.846 121.223 -0.080 0.000 2.042 209 L HA -0.198 4.144 4.340 0.004 0.000 0.210 209 L C 2.592 179.408 176.870 -0.090 0.000 1.076 209 L CA 1.363 56.155 54.840 -0.080 0.000 0.749 209 L CB -0.656 41.368 42.059 -0.058 0.000 0.893 209 L HN 0.185 nan 8.230 nan 0.000 0.432 210 V N -3.742 116.104 119.914 -0.114 0.000 2.488 210 V HA -0.125 3.997 4.120 0.004 0.000 0.246 210 V C 2.367 178.337 176.094 -0.206 0.000 1.046 210 V CA 1.383 63.591 62.300 -0.153 0.000 1.053 210 V CB -0.579 31.142 31.823 -0.171 0.000 0.679 210 V HN 0.403 nan 8.190 nan 0.000 0.458 211 E N 1.424 121.458 120.200 -0.276 0.000 2.118 211 E HA -0.262 4.091 4.350 0.004 0.000 0.195 211 E C 2.066 178.575 176.600 -0.151 0.000 0.992 211 E CA 2.074 58.316 56.400 -0.262 0.000 0.804 211 E CB -0.154 29.372 29.700 -0.290 0.000 0.741 211 E HN 0.851 nan 8.360 nan 0.000 0.458 212 E N -1.086 119.043 120.200 -0.118 0.000 2.435 212 E HA 0.062 4.415 4.350 0.004 0.000 0.195 212 E C 0.943 177.500 176.600 -0.072 0.000 1.029 212 E CA 0.411 56.762 56.400 -0.082 0.000 0.865 212 E CB 0.063 29.722 29.700 -0.068 0.000 0.833 212 E HN 0.416 nan 8.360 nan 0.000 0.510 213 G N 1.526 110.276 108.800 -0.082 0.000 2.176 213 G HA2 -0.260 3.702 3.960 0.004 0.000 0.252 213 G HA3 -0.260 3.702 3.960 0.004 0.000 0.252 213 G C 0.818 175.688 174.900 -0.049 0.000 1.024 213 G CA 0.272 45.332 45.100 -0.066 0.000 0.755 213 G HN 0.195 nan 8.290 nan 0.000 0.507 214 I N -0.431 120.110 120.570 -0.048 0.000 2.226 214 I HA 0.014 4.186 4.170 0.004 0.000 0.245 214 I C 1.620 177.720 176.117 -0.028 0.000 1.100 214 I CA 2.261 63.541 61.300 -0.033 0.000 1.374 214 I CB -1.315 36.666 38.000 -0.032 0.000 1.057 214 I HN 0.566 nan 8.210 nan 0.000 0.413 215 V N -2.658 117.235 119.914 -0.035 0.000 3.147 215 V HA 0.574 4.697 4.120 0.004 0.000 0.306 215 V C 0.054 176.123 176.094 -0.041 0.000 1.209 215 V CA -1.191 61.091 62.300 -0.029 0.000 1.023 215 V CB 1.341 33.154 31.823 -0.017 0.000 1.059 215 V HN 0.255 nan 8.190 nan 0.000 0.435 216 S N 0.903 116.581 115.700 -0.037 0.000 2.589 216 S HA 0.389 4.861 4.470 0.004 0.000 0.265 216 S C -1.714 172.862 174.600 -0.041 0.000 1.342 216 S CA -0.327 57.846 58.200 -0.045 0.000 1.005 216 S CB 0.827 64.004 63.200 -0.037 0.000 0.909 216 S HN 0.692 nan 8.310 nan 0.000 0.555 217 P HA -0.067 nan 4.420 nan 0.000 0.217 217 P C 1.800 179.094 177.300 -0.009 0.000 1.150 217 P CA 1.297 64.377 63.100 -0.034 0.000 0.832 217 P CB -0.101 31.569 31.700 -0.050 0.000 0.787 218 S N -0.870 114.822 115.700 -0.014 0.000 2.368 218 S HA -0.174 4.298 4.470 0.004 0.000 0.225 218 S C 1.717 176.318 174.600 0.001 0.000 1.030 218 S CA 1.671 59.867 58.200 -0.005 0.000 0.999 218 S CB -1.100 62.092 63.200 -0.015 0.000 0.844 218 S HN 0.018 nan 8.310 nan 0.000 0.459 219 D N 1.097 121.494 120.400 -0.005 0.000 2.117 219 D HA -0.042 4.601 4.640 0.004 0.000 0.198 219 D C 1.958 178.263 176.300 0.008 0.000 0.982 219 D CA 0.797 54.798 54.000 0.000 0.000 0.828 219 D CB -0.530 40.267 40.800 -0.006 0.000 0.967 219 D HN 0.403 nan 8.370 nan 0.000 0.464 220 L N 0.890 122.117 121.223 0.007 0.000 2.042 220 L HA -0.202 4.141 4.340 0.004 0.000 0.210 220 L C 1.588 178.479 176.870 0.035 0.000 1.076 220 L CA 1.662 56.513 54.840 0.019 0.000 0.749 220 L CB -0.080 41.989 42.059 0.017 0.000 0.893 220 L HN -0.153 nan 8.230 nan 0.000 0.432 221 D N -0.241 120.181 120.400 0.037 0.000 2.144 221 D HA -0.184 4.458 4.640 0.004 0.000 0.199 221 D C 2.339 178.669 176.300 0.050 0.000 0.984 221 D CA 1.347 55.378 54.000 0.052 0.000 0.834 221 D CB -0.175 40.658 40.800 0.055 0.000 0.955 221 D HN 0.375 nan 8.370 nan 0.000 0.465 222 L N 0.229 121.474 121.223 0.037 0.000 2.083 222 L HA -0.157 4.186 4.340 0.004 0.000 0.209 222 L C 2.498 179.386 176.870 0.030 0.000 1.083 222 L CA 0.503 55.364 54.840 0.034 0.000 0.752 222 L CB -0.322 41.751 42.059 0.023 0.000 0.899 222 L HN -0.046 nan 8.230 nan 0.000 0.433 223 V N -0.410 119.520 119.914 0.027 0.000 2.324 223 V HA -0.367 3.756 4.120 0.004 0.000 0.250 223 V C 2.421 178.528 176.094 0.023 0.000 1.060 223 V CA 2.221 64.534 62.300 0.022 0.000 1.042 223 V CB -0.406 31.431 31.823 0.023 0.000 0.650 223 V HN 0.434 nan 8.190 nan 0.000 0.450 224 M N 1.057 120.680 119.600 0.038 0.000 2.081 224 M HA -0.111 4.371 4.480 0.004 0.000 0.261 224 M C 2.397 178.721 176.300 0.040 0.000 1.075 224 M CA 2.434 57.760 55.300 0.044 0.000 1.133 224 M CB -0.521 32.123 32.600 0.074 0.000 1.330 224 M HN 0.430 nan 8.290 nan 0.000 0.414 225 S N -1.188 114.544 115.700 0.053 0.000 2.461 225 S HA 0.018 4.490 4.470 0.004 0.000 0.228 225 S C 1.395 176.025 174.600 0.050 0.000 1.005 225 S CA 0.815 59.051 58.200 0.060 0.000 0.942 225 S CB -0.408 62.844 63.200 0.088 0.000 0.776 225 S HN 0.555 nan 8.310 nan 0.000 0.514 226 E N 0.674 120.898 120.200 0.039 0.000 2.501 226 E HA 0.353 4.706 4.350 0.004 0.000 0.201 226 E C 0.961 177.572 176.600 0.017 0.000 1.016 226 E CA 0.396 56.815 56.400 0.032 0.000 0.920 226 E CB 0.902 30.621 29.700 0.031 0.000 1.023 226 E HN 0.617 nan 8.360 nan 0.000 0.474 227 G N 0.466 109.269 108.800 0.005 0.000 2.825 227 G HA2 0.033 3.995 3.960 0.004 0.000 0.191 227 G HA3 0.033 3.995 3.960 0.004 0.000 0.191 227 G C 0.818 175.682 174.900 -0.060 0.000 1.708 227 G CA -0.222 44.867 45.100 -0.019 0.000 0.813 227 G HN 0.127 nan 8.290 nan 0.000 0.799 228 L N 1.937 123.102 121.223 -0.097 0.000 2.079 228 L HA 0.139 4.481 4.340 0.004 0.000 0.210 228 L C 2.626 179.324 176.870 -0.285 0.000 1.081 228 L CA 2.816 57.509 54.840 -0.246 0.000 0.752 228 L CB -0.753 41.185 42.059 -0.201 0.000 0.896 228 L HN 0.382 nan 8.230 nan 0.000 0.433 229 G N -1.278 107.478 108.800 -0.073 0.000 2.443 229 G HA2 -0.235 3.727 3.960 0.004 0.000 0.219 229 G HA3 -0.235 3.727 3.960 0.004 0.000 0.219 229 G C 1.532 176.439 174.900 0.011 0.000 1.131 229 G CA 0.822 45.936 45.100 0.023 0.000 0.775 229 G HN 0.398 nan 8.290 nan 0.000 0.547 230 M N 0.518 120.120 119.600 0.003 0.000 2.117 230 M HA -0.059 4.424 4.480 0.004 0.000 0.262 230 M C 2.737 179.099 176.300 0.102 0.000 1.065 230 M CA 1.844 57.175 55.300 0.052 0.000 1.114 230 M CB -0.221 32.419 32.600 0.068 0.000 1.361 230 M HN 0.354 nan 8.290 nan 0.000 0.408 231 R N -0.430 120.089 120.500 0.031 0.000 2.081 231 R HA -0.163 4.179 4.340 0.004 0.000 0.235 231 R C 1.648 178.046 176.300 0.164 0.000 1.131 231 R CA 1.626 57.771 56.100 0.075 0.000 0.960 231 R CB -0.950 29.310 30.300 -0.066 0.000 0.856 231 R HN 0.241 nan 8.270 nan 0.000 0.436 232 Y N 1.123 121.440 120.300 0.029 0.000 2.574 232 Y HA 0.179 4.732 4.550 0.004 0.000 0.294 232 Y C 2.492 178.333 175.900 -0.099 0.000 1.142 232 Y CA -0.121 57.972 58.100 -0.012 0.000 1.314 232 Y CB -0.582 37.871 38.460 -0.010 0.000 0.991 232 Y HN 0.301 nan 8.280 nan 0.000 0.555 233 A N -1.230 121.542 122.820 -0.080 0.000 2.070 233 A HA -0.102 4.220 4.320 0.004 0.000 0.220 233 A C 1.414 178.600 177.584 -0.663 0.000 1.159 233 A CA 1.566 53.315 52.037 -0.479 0.000 0.656 233 A CB -0.696 17.817 19.000 -0.813 0.000 0.800 233 A HN 0.359 nan 8.150 nan 0.000 0.453 234 F N -1.978 118.012 119.950 0.066 0.000 2.729 234 F HA 0.467 4.996 4.527 0.004 0.000 0.304 234 F C 0.434 176.266 175.800 0.054 0.000 1.008 234 F CA -0.360 57.667 58.000 0.045 0.000 1.188 234 F CB 0.564 39.584 39.000 0.034 0.000 0.980 234 F HN -0.122 nan 8.300 nan 0.000 0.627 235 I N -0.262 120.464 120.570 0.260 0.000 2.582 235 I HA 0.495 4.667 4.170 0.004 0.000 0.292 235 I C 0.424 176.659 176.117 0.196 0.000 1.066 235 I CA -0.950 60.465 61.300 0.192 0.000 1.053 235 I CB 1.737 39.846 38.000 0.182 0.000 1.241 235 I HN 0.042 nan 8.210 nan 0.000 0.421 236 G N 4.876 113.735 108.800 0.097 0.000 2.621 236 G HA2 0.300 4.262 3.960 0.004 0.000 0.271 236 G HA3 0.300 4.262 3.960 0.004 0.000 0.271 236 G C -1.753 173.190 174.900 0.073 0.000 1.236 236 G CA -0.786 44.321 45.100 0.013 0.000 0.958 236 G HN 0.411 nan 8.290 nan 0.000 0.512 237 P HA -0.025 nan 4.420 nan 0.000 0.221 237 P C 1.847 179.166 177.300 0.032 0.000 1.150 237 P CA 0.821 63.972 63.100 0.085 0.000 0.800 237 P CB 0.235 31.904 31.700 -0.051 0.000 0.787 238 L N -0.279 120.936 121.223 -0.014 0.000 2.127 238 L HA -0.004 4.338 4.340 0.004 0.000 0.203 238 L C 2.798 179.647 176.870 -0.034 0.000 1.080 238 L CA 1.159 55.974 54.840 -0.042 0.000 0.768 238 L CB -0.917 41.115 42.059 -0.044 0.000 0.924 238 L HN -0.021 nan 8.230 nan 0.000 0.444 239 E N -0.003 120.198 120.200 0.001 0.000 2.153 239 E HA -0.193 4.159 4.350 0.004 0.000 0.194 239 E C 1.900 178.544 176.600 0.074 0.000 0.988 239 E CA 1.509 57.939 56.400 0.049 0.000 0.811 239 E CB 0.164 29.899 29.700 0.059 0.000 0.746 239 E HN 0.355 nan 8.360 nan 0.000 0.466 240 T N 0.768 115.353 114.554 0.051 0.000 2.746 240 T HA -0.184 4.168 4.350 0.004 0.000 0.267 240 T C 1.779 176.421 174.700 -0.096 0.000 1.039 240 T CA 1.612 63.729 62.100 0.029 0.000 1.142 240 T CB -0.131 68.786 68.868 0.082 0.000 0.866 240 T HN 0.223 nan 8.240 nan 0.000 0.444 241 M N 0.102 119.533 119.600 -0.281 0.000 2.086 241 M HA -0.132 4.351 4.480 0.004 0.000 0.261 241 M C 2.285 178.421 176.300 -0.273 0.000 1.067 241 M CA 1.740 56.559 55.300 -0.802 0.000 1.116 241 M CB -0.505 31.585 32.600 -0.850 0.000 1.348 241 M HN 0.244 nan 8.290 nan 0.000 0.407 242 H N 0.579 119.554 119.070 -0.158 0.000 2.357 242 H HA -0.128 4.431 4.556 0.004 0.000 0.296 242 H C 1.643 176.988 175.328 0.028 0.000 1.108 242 H CA 1.885 57.917 56.048 -0.026 0.000 1.273 242 H CB -0.089 29.662 29.762 -0.017 0.000 1.367 242 H HN 0.293 nan 8.280 nan 0.000 0.498 243 L N -0.745 120.500 121.223 0.036 0.000 2.416 243 L HA 0.014 4.356 4.340 0.004 0.000 0.216 243 L C 1.343 178.242 176.870 0.048 0.000 1.098 243 L CA 0.342 55.184 54.840 0.003 0.000 0.840 243 L CB -0.065 42.019 42.059 0.041 0.000 0.981 243 L HN 0.195 nan 8.230 nan 0.000 0.462 244 N N 0.134 118.902 118.700 0.112 0.000 2.398 244 N HA 0.143 4.886 4.740 0.004 0.000 0.188 244 N C 0.319 176.011 175.510 0.302 0.000 1.122 244 N CA 0.396 53.562 53.050 0.193 0.000 0.866 244 N CB 0.523 39.150 38.487 0.234 0.000 0.970 244 N HN 0.278 nan 8.380 nan 0.000 0.462 245 A N -0.639 122.356 122.820 0.290 0.000 2.681 245 A HA 0.408 4.730 4.320 0.004 0.000 0.278 245 A C -0.597 177.044 177.584 0.094 0.000 1.272 245 A CA -0.483 51.691 52.037 0.228 0.000 0.750 245 A CB 0.397 19.584 19.000 0.313 0.000 1.351 245 A HN -0.066 nan 8.150 nan 0.000 0.514 246 E N 0.500 120.735 120.200 0.059 0.000 2.261 246 E HA 0.455 4.808 4.350 0.004 0.000 0.308 246 E C 0.401 176.984 176.600 -0.028 0.000 1.400 246 E CA 0.460 56.860 56.400 0.000 0.000 1.542 246 E CB -0.581 29.122 29.700 0.005 0.000 1.369 246 E HN 2.224 nan 8.360 nan 0.000 0.493 247 G N 1.118 109.853 108.800 -0.108 0.000 2.707 247 G HA2 -0.250 3.713 3.960 0.004 0.000 0.686 247 G HA3 -0.250 3.713 3.960 0.004 0.000 0.686 247 G C 0.490 175.459 174.900 0.115 0.000 1.315 247 G CA -0.126 44.890 45.100 -0.141 0.000 0.832 247 G HN 0.442 nan 8.290 nan 0.000 0.573 248 M N 0.320 120.098 119.600 0.297 0.000 2.108 248 M HA 0.089 4.571 4.480 0.004 0.000 0.261 248 M C 2.413 178.840 176.300 0.212 0.000 1.066 248 M CA 2.423 57.879 55.300 0.259 0.000 1.107 248 M CB -0.624 32.112 32.600 0.228 0.000 1.356 248 M HN 0.558 nan 8.290 nan 0.000 0.406 249 L N -1.297 120.021 121.223 0.160 0.000 2.056 249 L HA -0.175 4.167 4.340 0.004 0.000 0.207 249 L C 2.617 179.554 176.870 0.112 0.000 1.078 249 L CA 1.514 56.425 54.840 0.118 0.000 0.749 249 L CB -1.178 40.930 42.059 0.082 0.000 0.901 249 L HN 0.457 nan 8.230 nan 0.000 0.433 250 S N -0.612 115.153 115.700 0.108 0.000 2.359 250 S HA -0.288 4.185 4.470 0.004 0.000 0.224 250 S C 2.087 176.747 174.600 0.101 0.000 1.035 250 S CA 1.408 59.652 58.200 0.074 0.000 1.018 250 S CB -0.422 62.817 63.200 0.065 0.000 0.876 250 S HN 0.457 nan 8.310 nan 0.000 0.448 251 Y N 1.253 121.608 120.300 0.092 0.000 2.128 251 Y HA -0.208 4.345 4.550 0.004 0.000 0.284 251 Y C 2.737 178.740 175.900 0.173 0.000 1.154 251 Y CA 1.932 60.156 58.100 0.205 0.000 1.149 251 Y CB -0.828 37.769 38.460 0.228 0.000 0.976 251 Y HN 0.412 nan 8.280 nan 0.000 0.505 252 C N 0.465 119.975 119.300 0.350 0.000 2.413 252 C HA -0.206 4.257 4.460 0.004 0.000 0.276 252 C C 2.328 177.346 174.990 0.047 0.000 1.248 252 C CA 1.430 60.572 59.018 0.207 0.000 1.742 252 C CB -1.120 26.723 27.740 0.172 0.000 2.017 252 C HN 0.609 nan 8.230 nan 0.000 0.481 253 D N 0.155 120.559 120.400 0.006 0.000 2.123 253 D HA -0.102 4.541 4.640 0.004 0.000 0.196 253 D C 2.422 178.617 176.300 -0.174 0.000 0.992 253 D CA 1.160 55.124 54.000 -0.060 0.000 0.833 253 D CB -0.328 40.444 40.800 -0.048 0.000 0.954 253 D HN 0.502 nan 8.370 nan 0.000 0.455 254 R N -1.149 119.152 120.500 -0.332 0.000 2.093 254 R HA -0.034 4.309 4.340 0.004 0.000 0.224 254 R C 1.302 177.146 176.300 -0.760 0.000 1.101 254 R CA 0.903 56.586 56.100 -0.694 0.000 0.979 254 R CB 0.015 29.588 30.300 -1.211 0.000 0.877 254 R HN 0.300 nan 8.270 nan 0.000 0.441 255 Y N -1.151 119.015 120.300 -0.223 0.000 2.426 255 Y HA 0.127 4.679 4.550 0.004 0.000 0.249 255 Y C 2.243 178.089 175.900 -0.090 0.000 1.103 255 Y CA 0.062 58.021 58.100 -0.235 0.000 1.256 255 Y CB 0.239 38.364 38.460 -0.558 0.000 1.208 255 Y HN 0.013 nan 8.280 nan 0.000 0.519 256 S N 0.083 115.825 115.700 0.070 0.000 2.383 256 S HA -0.213 4.259 4.470 0.004 0.000 0.227 256 S C 1.837 176.477 174.600 0.067 0.000 1.026 256 S CA 1.398 59.655 58.200 0.095 0.000 0.981 256 S CB -0.287 62.967 63.200 0.090 0.000 0.818 256 S HN 0.548 nan 8.310 nan 0.000 0.472 257 E N 1.596 121.817 120.200 0.035 0.000 2.085 257 E HA -0.113 4.239 4.350 0.004 0.000 0.194 257 E C 2.169 178.809 176.600 0.068 0.000 0.994 257 E CA 1.246 57.667 56.400 0.035 0.000 0.801 257 E CB -0.851 28.849 29.700 0.001 0.000 0.743 257 E HN 0.680 nan 8.360 nan 0.000 0.453 258 G N 1.122 109.963 108.800 0.069 0.000 2.418 258 G HA2 -0.229 3.734 3.960 0.004 0.000 0.217 258 G HA3 -0.229 3.734 3.960 0.004 0.000 0.217 258 G C 1.594 176.573 174.900 0.132 0.000 1.158 258 G CA 0.790 45.952 45.100 0.103 0.000 0.771 258 G HN 0.240 nan 8.290 nan 0.000 0.545 259 I N 0.307 120.944 120.570 0.111 0.000 2.179 259 I HA -0.166 4.006 4.170 0.004 0.000 0.242 259 I C 2.828 178.969 176.117 0.040 0.000 1.088 259 I CA 1.268 62.619 61.300 0.086 0.000 1.357 259 I CB -0.147 37.916 38.000 0.104 0.000 1.051 259 I HN 0.117 nan 8.210 nan 0.000 0.409 260 K N -0.378 120.052 120.400 0.050 0.000 2.057 260 K HA -0.253 4.070 4.320 0.004 0.000 0.207 260 K C 2.173 178.791 176.600 0.029 0.000 1.049 260 K CA 1.680 57.978 56.287 0.020 0.000 0.931 260 K CB -0.385 32.136 32.500 0.034 0.000 0.714 260 K HN 0.332 nan 8.250 nan 0.000 0.440 261 H N 0.655 119.724 119.070 -0.001 0.000 2.352 261 H HA -0.103 4.455 4.556 0.004 0.000 0.299 261 H C 1.788 177.127 175.328 0.018 0.000 1.097 261 H CA 1.739 57.794 56.048 0.011 0.000 1.311 261 H CB -0.032 29.744 29.762 0.023 0.000 1.377 261 H HN -0.094 nan 8.280 nan 0.000 0.504 262 V N 0.445 120.410 119.914 0.085 0.000 2.307 262 V HA -0.226 3.896 4.120 0.004 0.000 0.245 262 V C 2.624 178.688 176.094 -0.051 0.000 1.045 262 V CA 1.791 64.130 62.300 0.065 0.000 1.024 262 V CB -0.561 31.344 31.823 0.137 0.000 0.651 262 V HN 0.410 nan 8.190 nan 0.000 0.449 263 L N -0.522 120.556 121.223 -0.242 0.000 2.131 263 L HA -0.229 4.114 4.340 0.004 0.000 0.210 263 L C 2.549 179.231 176.870 -0.312 0.000 1.092 263 L CA 1.466 55.947 54.840 -0.598 0.000 0.759 263 L CB -0.571 41.190 42.059 -0.498 0.000 0.903 263 L HN 0.372 nan 8.230 nan 0.000 0.435 264 Q N -0.735 118.970 119.800 -0.159 0.000 2.437 264 Q HA -0.135 4.208 4.340 0.004 0.000 0.210 264 Q C 1.827 177.803 176.000 -0.040 0.000 0.972 264 Q CA 1.591 57.338 55.803 -0.093 0.000 0.903 264 Q CB -0.066 28.610 28.738 -0.103 0.000 0.967 264 Q HN 0.580 nan 8.270 nan 0.000 0.486 265 T N -2.553 112.004 114.554 0.005 0.000 3.144 265 T HA 0.120 4.473 4.350 0.004 0.000 0.249 265 T C 0.131 174.983 174.700 0.253 0.000 1.089 265 T CA -0.410 61.740 62.100 0.083 0.000 0.989 265 T CB -0.040 68.850 68.868 0.037 0.000 0.992 265 T HN -0.128 nan 8.240 nan 0.000 0.540 266 F N 2.889 122.829 119.950 -0.016 0.000 2.529 266 F HA 0.572 5.101 4.527 0.004 0.000 0.365 266 F C 1.562 177.362 175.800 -0.001 0.000 1.102 266 F CA -1.235 56.766 58.000 0.003 0.000 1.271 266 F CB 0.040 39.049 39.000 0.015 0.000 1.120 266 F HN 0.239 nan 8.300 nan 0.000 0.579 267 G N 3.871 112.711 108.800 0.066 0.000 2.684 267 G HA2 0.376 4.339 3.960 0.004 0.000 0.255 267 G HA3 0.376 4.339 3.960 0.004 0.000 0.255 267 G C -2.381 172.548 174.900 0.049 0.000 1.219 267 G CA -0.924 44.192 45.100 0.028 0.000 0.901 267 G HN 0.438 nan 8.290 nan 0.000 0.548 268 P HA 0.210 nan 4.420 nan 0.000 0.274 268 P C 0.205 177.502 177.300 -0.005 0.000 1.256 268 P CA -0.482 62.630 63.100 0.020 0.000 0.795 268 P CB 0.775 32.478 31.700 0.005 0.000 1.038 269 I N 1.488 122.058 120.570 0.001 0.000 2.821 269 I HA -0.058 4.114 4.170 0.004 0.000 0.294 269 I C -1.604 174.434 176.117 -0.132 0.000 1.210 269 I CA -0.934 60.348 61.300 -0.030 0.000 1.430 269 I CB -0.767 37.241 38.000 0.013 0.000 1.356 269 I HN 0.249 nan 8.210 nan 0.000 0.563 270 P HA 0.021 nan 4.420 nan 0.000 0.270 270 P C 0.329 177.348 177.300 -0.468 0.000 1.223 270 P CA -0.208 62.567 63.100 -0.542 0.000 0.785 270 P CB 0.551 31.510 31.700 -1.233 0.000 0.923 271 E N 0.318 120.347 120.200 -0.285 0.000 2.299 271 E HA 0.017 4.370 4.350 0.004 0.000 0.193 271 E C 0.193 176.778 176.600 -0.025 0.000 0.998 271 E CA 0.194 56.536 56.400 -0.097 0.000 0.851 271 E CB -0.319 29.369 29.700 -0.020 0.000 0.795 271 E HN 0.417 nan 8.360 nan 0.000 0.492 272 F N 1.395 121.272 119.950 -0.122 0.000 2.983 272 F HA -0.235 4.295 4.527 0.005 0.000 0.288 272 F C 0.648 176.464 175.800 0.028 0.000 0.980 272 F CA 0.439 58.309 58.000 -0.216 0.000 0.965 272 F CB -2.466 36.211 39.000 -0.539 0.000 0.967 272 F HN -0.180 nan 8.300 nan 0.000 0.800 273 S N -0.561 115.268 115.700 0.215 0.000 2.584 273 S HA 0.344 4.816 4.470 0.004 0.000 0.270 273 S C 1.304 176.021 174.600 0.195 0.000 1.346 273 S CA -0.239 58.055 58.200 0.157 0.000 1.018 273 S CB 1.611 64.876 63.200 0.109 0.000 0.899 273 S HN 0.458 nan 8.310 nan 0.000 0.542 274 R N 1.901 122.476 120.500 0.125 0.000 2.091 274 R HA -0.051 4.292 4.340 0.004 0.000 0.238 274 R C 2.373 178.732 176.300 0.098 0.000 1.136 274 R CA 2.084 58.249 56.100 0.109 0.000 0.959 274 R CB -1.519 28.820 30.300 0.066 0.000 0.856 274 R HN 0.866 nan 8.270 nan 0.000 0.437 275 A N -0.916 121.950 122.820 0.076 0.000 1.883 275 A HA -0.166 4.157 4.320 0.004 0.000 0.217 275 A C 2.224 179.835 177.584 0.044 0.000 1.186 275 A CA 2.209 54.274 52.037 0.047 0.000 0.624 275 A CB -1.076 17.941 19.000 0.030 0.000 0.822 275 A HN 0.485 nan 8.150 nan 0.000 0.444 276 T N 0.115 114.720 114.554 0.086 0.000 2.812 276 T HA 0.086 4.439 4.350 0.004 0.000 0.264 276 T C 2.249 176.960 174.700 0.019 0.000 1.042 276 T CA 1.327 63.443 62.100 0.027 0.000 1.140 276 T CB -0.471 68.445 68.868 0.080 0.000 0.870 276 T HN 0.602 nan 8.240 nan 0.000 0.445 277 A N 1.642 124.624 122.820 0.270 0.000 1.917 277 A HA -0.212 4.110 4.320 0.004 0.000 0.219 277 A C 2.182 179.830 177.584 0.106 0.000 1.182 277 A CA 1.982 54.208 52.037 0.314 0.000 0.633 277 A CB -0.658 18.548 19.000 0.343 0.000 0.819 277 A HN 0.549 nan 8.150 nan 0.000 0.448 278 E N -0.565 119.675 120.200 0.067 0.000 2.150 278 E HA -0.149 4.204 4.350 0.004 0.000 0.193 278 E C 2.069 178.658 176.600 -0.019 0.000 0.985 278 E CA 1.290 57.705 56.400 0.024 0.000 0.814 278 E CB -0.032 29.681 29.700 0.023 0.000 0.752 278 E HN 0.638 nan 8.360 nan 0.000 0.466 279 K N -0.117 120.251 120.400 -0.053 0.000 2.062 279 K HA -0.072 4.250 4.320 0.004 0.000 0.205 279 K C 2.095 178.619 176.600 -0.126 0.000 1.051 279 K CA 1.022 57.254 56.287 -0.091 0.000 0.941 279 K CB 0.018 32.450 32.500 -0.114 0.000 0.719 279 K HN -0.017 nan 8.250 nan 0.000 0.440 280 V N 2.097 121.894 119.914 -0.195 0.000 2.332 280 V HA -0.278 3.844 4.120 0.004 0.000 0.248 280 V C 2.073 178.117 176.094 -0.083 0.000 1.055 280 V CA 2.070 64.243 62.300 -0.211 0.000 1.038 280 V CB -0.692 30.901 31.823 -0.384 0.000 0.651 280 V HN 0.396 nan 8.190 nan 0.000 0.450 281 N N 0.056 118.737 118.700 -0.033 0.000 2.120 281 N HA -0.235 4.508 4.740 0.004 0.000 0.188 281 N C 1.947 177.447 175.510 -0.017 0.000 1.024 281 N CA 1.836 54.887 53.050 0.002 0.000 0.852 281 N CB -0.241 38.263 38.487 0.027 0.000 1.003 281 N HN 0.562 nan 8.380 nan 0.000 0.424 282 Q N -0.195 119.587 119.800 -0.030 0.000 2.096 282 Q HA -0.181 4.161 4.340 0.004 0.000 0.204 282 Q C 0.830 176.806 176.000 -0.040 0.000 0.982 282 Q CA 1.880 57.663 55.803 -0.034 0.000 0.850 282 Q CB -0.050 28.665 28.738 -0.038 0.000 0.901 282 Q HN 0.470 nan 8.270 nan 0.000 0.422 283 D N -0.163 120.207 120.400 -0.050 0.000 2.117 283 D HA -0.160 4.483 4.640 0.004 0.000 0.198 283 D C 1.909 178.188 176.300 -0.035 0.000 0.982 283 D CA 1.022 54.993 54.000 -0.049 0.000 0.828 283 D CB -0.150 40.611 40.800 -0.065 0.000 0.967 283 D HN 0.327 nan 8.370 nan 0.000 0.464 284 M N 0.370 119.955 119.600 -0.025 0.000 2.149 284 M HA -0.119 4.364 4.480 0.004 0.000 0.261 284 M C 2.328 178.620 176.300 -0.014 0.000 1.064 284 M CA 0.703 55.999 55.300 -0.007 0.000 1.102 284 M CB -1.132 31.477 32.600 0.015 0.000 1.369 284 M HN 0.119 nan 8.290 nan 0.000 0.408 285 C N -0.107 119.180 119.300 -0.023 0.000 2.456 285 C HA -0.057 4.405 4.460 0.004 0.000 0.279 285 C C 2.831 177.790 174.990 -0.052 0.000 1.427 285 C CA 0.347 59.343 59.018 -0.036 0.000 1.778 285 C CB -0.796 26.921 27.740 -0.038 0.000 1.842 285 C HN 0.510 nan 8.230 nan 0.000 0.531 286 M N 1.011 120.584 119.600 -0.045 0.000 2.117 286 M HA -0.104 4.378 4.480 0.004 0.000 0.262 286 M C 2.310 178.581 176.300 -0.049 0.000 1.065 286 M CA 1.635 56.906 55.300 -0.048 0.000 1.114 286 M CB -1.109 31.466 32.600 -0.041 0.000 1.361 286 M HN 0.329 nan 8.290 nan 0.000 0.408 287 K N -0.676 119.700 120.400 -0.041 0.000 2.099 287 K HA 0.136 4.459 4.320 0.004 0.000 0.203 287 K C 0.951 177.531 176.600 -0.034 0.000 1.047 287 K CA 0.382 56.644 56.287 -0.041 0.000 0.963 287 K CB -0.248 32.229 32.500 -0.038 0.000 0.759 287 K HN 0.263 nan 8.250 nan 0.000 0.451 288 V N 2.830 122.732 119.914 -0.021 0.000 2.340 288 V HA 0.321 4.443 4.120 0.004 0.000 0.277 288 V C -2.902 173.186 176.094 -0.011 0.000 1.017 288 V CA -2.482 59.821 62.300 0.006 0.000 0.820 288 V CB 0.964 32.805 31.823 0.031 0.000 1.028 288 V HN 0.145 nan 8.190 nan 0.000 0.436 289 P HA 0.046 nan 4.420 nan 0.000 0.265 289 P C 0.175 177.459 177.300 -0.027 0.000 1.187 289 P CA 0.128 63.151 63.100 -0.129 0.000 0.766 289 P CB 0.507 31.965 31.700 -0.403 0.000 0.820 290 D N 1.131 121.521 120.400 -0.017 0.000 2.413 290 D HA -0.038 4.605 4.640 0.004 0.000 0.237 290 D C -0.242 176.078 176.300 0.033 0.000 1.171 290 D CA -0.110 53.903 54.000 0.021 0.000 0.839 290 D CB -0.579 40.232 40.800 0.019 0.000 0.950 290 D HN 0.333 nan 8.370 nan 0.000 0.499 291 D N -0.233 120.194 120.400 0.045 0.000 2.329 291 D HA 0.089 4.732 4.640 0.004 0.000 0.246 291 D C -1.792 174.565 176.300 0.096 0.000 1.111 291 D CA -1.552 52.491 54.000 0.071 0.000 0.941 291 D CB 1.519 42.371 40.800 0.087 0.000 1.169 291 D HN -0.167 nan 8.370 nan 0.000 0.441 292 P HA -0.182 nan 4.420 nan 0.000 0.216 292 P C 1.256 178.588 177.300 0.054 0.000 1.153 292 P CA 1.429 64.563 63.100 0.056 0.000 0.858 292 P CB 0.231 31.954 31.700 0.039 0.000 0.789 293 E N -1.115 119.115 120.200 0.051 0.000 2.072 293 E HA -0.197 4.155 4.350 0.004 0.000 0.191 293 E C 1.865 178.425 176.600 -0.066 0.000 0.985 293 E CA 1.597 57.987 56.400 -0.017 0.000 0.801 293 E CB -0.868 28.797 29.700 -0.058 0.000 0.750 293 E HN 0.349 nan 8.360 nan 0.000 0.452 294 H N -0.523 118.554 119.070 0.011 0.000 2.389 294 H HA 0.026 4.585 4.556 0.004 0.000 0.299 294 H C 1.986 177.325 175.328 0.018 0.000 1.081 294 H CA 1.516 57.569 56.048 0.008 0.000 1.345 294 H CB -0.079 29.683 29.762 -0.001 0.000 1.393 294 H HN 0.121 nan 8.280 nan 0.000 0.520 295 L N -0.364 120.938 121.223 0.132 0.000 2.056 295 L HA -0.143 4.200 4.340 0.004 0.000 0.207 295 L C 2.681 179.596 176.870 0.075 0.000 1.078 295 L CA 0.984 55.881 54.840 0.094 0.000 0.749 295 L CB -0.464 41.642 42.059 0.078 0.000 0.901 295 L HN 0.335 nan 8.230 nan 0.000 0.433 296 A N -0.074 122.778 122.820 0.053 0.000 1.902 296 A HA -0.156 4.166 4.320 0.004 0.000 0.217 296 A C 2.528 180.141 177.584 0.048 0.000 1.181 296 A CA 1.639 53.703 52.037 0.044 0.000 0.623 296 A CB -0.735 18.280 19.000 0.025 0.000 0.818 296 A HN 0.395 nan 8.150 nan 0.000 0.443 297 A N -0.273 122.560 122.820 0.022 0.000 1.908 297 A HA -0.188 4.134 4.320 0.004 0.000 0.218 297 A C 2.205 179.845 177.584 0.093 0.000 1.181 297 A CA 2.190 54.242 52.037 0.025 0.000 0.627 297 A CB -0.422 18.547 19.000 -0.052 0.000 0.818 297 A HN 0.453 nan 8.150 nan 0.000 0.445 298 R N -0.367 120.192 120.500 0.098 0.000 2.090 298 R HA 0.034 4.376 4.340 0.004 0.000 0.228 298 R C 2.263 178.711 176.300 0.247 0.000 1.110 298 R CA 1.531 57.727 56.100 0.161 0.000 0.973 298 R CB -0.422 29.946 30.300 0.114 0.000 0.869 298 R HN 0.532 nan 8.270 nan 0.000 0.440 299 R N -0.321 120.276 120.500 0.163 0.000 2.096 299 R HA -0.140 4.202 4.340 0.004 0.000 0.235 299 R C 2.257 178.634 176.300 0.129 0.000 1.127 299 R CA 1.725 57.908 56.100 0.139 0.000 0.968 299 R CB -0.182 30.174 30.300 0.093 0.000 0.861 299 R HN 0.402 nan 8.270 nan 0.000 0.440 300 Q N -0.373 119.505 119.800 0.129 0.000 2.084 300 Q HA -0.224 4.118 4.340 0.004 0.000 0.202 300 Q C 1.813 177.889 176.000 0.126 0.000 0.978 300 Q CA 1.746 57.614 55.803 0.108 0.000 0.844 300 Q CB -0.196 28.597 28.738 0.091 0.000 0.898 300 Q HN 0.453 nan 8.270 nan 0.000 0.426 301 W N 1.426 122.728 121.300 0.002 0.000 2.355 301 W HA -0.192 4.470 4.660 0.004 0.000 0.309 301 W C 2.321 178.835 176.519 -0.009 0.000 1.206 301 W CA 1.890 59.232 57.345 -0.005 0.000 1.284 301 W CB -0.274 29.185 29.460 -0.001 0.000 1.145 301 W HN 0.059 nan 8.180 nan 0.000 0.502 302 R N 0.364 120.874 120.500 0.017 0.000 2.096 302 R HA -0.221 4.121 4.340 0.004 0.000 0.240 302 R C 1.687 177.833 176.300 -0.257 0.000 1.139 302 R CA 2.417 58.384 56.100 -0.222 0.000 0.952 302 R CB -0.761 29.568 30.300 0.048 0.000 0.854 302 R HN 0.135 nan 8.270 nan 0.000 0.436 303 D N -0.118 120.217 120.400 -0.109 0.000 2.149 303 D HA -0.142 4.501 4.640 0.004 0.000 0.201 303 D C 1.764 177.900 176.300 -0.273 0.000 0.972 303 D CA 1.066 55.028 54.000 -0.063 0.000 0.835 303 D CB -0.222 40.652 40.800 0.123 0.000 0.966 303 D HN 0.294 nan 8.370 nan 0.000 0.476 304 E N 0.356 120.396 120.200 -0.265 0.000 2.085 304 E HA -0.155 4.197 4.350 0.004 0.000 0.194 304 E C 1.937 178.296 176.600 -0.401 0.000 0.994 304 E CA 1.118 57.327 56.400 -0.318 0.000 0.801 304 E CB -0.391 29.179 29.700 -0.217 0.000 0.743 304 E HN 0.207 nan 8.360 nan 0.000 0.453 305 C N 0.014 119.011 119.300 -0.506 0.000 2.429 305 C HA -0.070 4.393 4.460 0.004 0.000 0.277 305 C C 2.650 177.424 174.990 -0.359 0.000 1.262 305 C CA 0.679 59.408 59.018 -0.482 0.000 1.733 305 C CB -1.159 26.162 27.740 -0.698 0.000 2.010 305 C HN 0.458 nan 8.230 nan 0.000 0.483 306 L N 0.141 121.157 121.223 -0.345 0.000 2.046 306 L HA -0.210 4.132 4.340 0.004 0.000 0.208 306 L C 2.834 179.508 176.870 -0.327 0.000 1.077 306 L CA 1.393 56.080 54.840 -0.255 0.000 0.747 306 L CB -0.696 41.288 42.059 -0.126 0.000 0.896 306 L HN 0.407 nan 8.230 nan 0.000 0.432 307 M N 0.124 119.351 119.600 -0.622 0.000 2.117 307 M HA -0.196 4.286 4.480 0.004 0.000 0.262 307 M C 2.390 178.497 176.300 -0.322 0.000 1.065 307 M CA 1.854 56.721 55.300 -0.722 0.000 1.114 307 M CB -0.531 31.429 32.600 -1.066 0.000 1.361 307 M HN 0.158 nan 8.290 nan 0.000 0.408 308 R N -0.210 120.126 120.500 -0.273 0.000 2.092 308 R HA -0.147 4.195 4.340 0.004 0.000 0.231 308 R C 2.186 178.418 176.300 -0.114 0.000 1.119 308 R CA 1.286 57.289 56.100 -0.161 0.000 0.970 308 R CB -0.623 29.589 30.300 -0.147 0.000 0.864 308 R HN 0.320 nan 8.270 nan 0.000 0.440 309 L N 0.894 122.035 121.223 -0.136 0.000 2.046 309 L HA -0.073 4.269 4.340 0.004 0.000 0.208 309 L C 2.226 179.055 176.870 -0.069 0.000 1.077 309 L CA 1.880 56.662 54.840 -0.096 0.000 0.747 309 L CB -0.713 41.262 42.059 -0.141 0.000 0.896 309 L HN 0.121 nan 8.230 nan 0.000 0.432 310 A N -0.565 122.204 122.820 -0.084 0.000 1.908 310 A HA -0.266 4.056 4.320 0.004 0.000 0.218 310 A C 2.359 179.928 177.584 -0.025 0.000 1.181 310 A CA 2.134 54.143 52.037 -0.047 0.000 0.627 310 A CB -0.537 18.450 19.000 -0.023 0.000 0.818 310 A HN 0.526 nan 8.150 nan 0.000 0.445 311 K N -0.696 119.684 120.400 -0.033 0.000 2.026 311 K HA -0.048 4.275 4.320 0.004 0.000 0.208 311 K C 2.040 178.643 176.600 0.006 0.000 1.048 311 K CA 1.317 57.595 56.287 -0.015 0.000 0.929 311 K CB -0.393 32.092 32.500 -0.024 0.000 0.713 311 K HN 0.540 nan 8.250 nan 0.000 0.439 312 L N 1.678 122.910 121.223 0.016 0.000 2.012 312 L HA -0.276 4.066 4.340 0.004 0.000 0.210 312 L C 2.034 178.958 176.870 0.091 0.000 1.073 312 L CA 1.735 56.608 54.840 0.056 0.000 0.748 312 L CB -0.148 41.966 42.059 0.092 0.000 0.891 312 L HN 0.095 nan 8.230 nan 0.000 0.431 313 K N -0.242 120.221 120.400 0.105 0.000 2.152 313 K HA -0.158 4.164 4.320 0.004 0.000 0.206 313 K C 2.125 178.767 176.600 0.069 0.000 1.048 313 K CA 1.595 57.960 56.287 0.130 0.000 0.933 313 K CB -0.182 32.367 32.500 0.082 0.000 0.721 313 K HN 0.572 nan 8.250 nan 0.000 0.447 314 S N 0.435 116.155 115.700 0.034 0.000 2.481 314 S HA -0.117 4.355 4.470 0.004 0.000 0.231 314 S C 1.722 176.332 174.600 0.017 0.000 0.996 314 S CA 0.715 58.925 58.200 0.016 0.000 0.942 314 S CB 0.015 63.215 63.200 0.001 0.000 0.768 314 S HN 0.295 nan 8.310 nan 0.000 0.520 315 Q N 0.693 120.506 119.800 0.023 0.000 2.384 315 Q HA 0.236 4.579 4.340 0.004 0.000 0.207 315 Q C 0.741 176.747 176.000 0.010 0.000 0.904 315 Q CA 0.313 56.124 55.803 0.013 0.000 0.933 315 Q CB 0.718 29.462 28.738 0.011 0.000 1.077 315 Q HN 0.714 nan 8.270 nan 0.000 0.522 316 V N 0.000 119.924 119.914 0.017 0.000 2.409 316 V HA 0.000 4.122 4.120 0.004 0.000 0.244 316 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 316 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556