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 3nuh_1_A DATA FIRST_RESID 19 DATA SEQUENCE SSYLDYAXSV IVGRALPDVR DGLKPVHRRV LYAXNVLGND WNKAYKKSAR DATA SEQUENCE VVGDVIGKYH PHGDSAVYDT IVRXAQPFSL RYXLVDGQGN FGSIDGDSAA DATA SEQUENCE AXRYTEIRLA KIAHELXADL EKETVDFVDN YDGTEKIPDV XPTKIPNLLV DATA SEQUENCE NGSSGIXXXX ATNIPPHNLT EVINGCLAYI DDEDISIEGL XEHIPGPDFP DATA SEQUENCE TAAIINGRRG IEEAYRTGRG KVYIRARAEV EVDXXXXRET IIVHEIPYQV DATA SEQUENCE NKARLIEKIA ELVKEKRVEG ISALRDESDK DGXRIVIEVK RDAVGEVVLN DATA SEQUENCE NLYSQTQLQV SFGINXVALH HGQPKIXNLK DIIAAFVRHR REVVTRRTIF DATA SEQUENCE ELRKARDRAH ILEALAVALA NIDPIIELIR HAPTPAEAKT ALVANPWXXX DATA SEQUENCE XVAAXLEXXX XDAARPEWLE PEFXXXXXLY YLTEQQAQAI LDLRLQKLTG DATA SEQUENCE LEHEKLLDEY KELLDQIAEL LRILGSADRL XEVIREELEL VREQFGDKRR DATA SEQUENCE TEITAN 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.637 174.600 0.061 0.000 1.055 19 S CA 0.000 58.227 58.200 0.044 0.000 1.107 19 S CB 0.000 63.228 63.200 0.047 0.000 0.593 20 S N 0.264 116.004 115.700 0.068 0.000 2.585 20 S HA 0.310 4.778 4.470 -0.002 0.000 0.273 20 S C 0.673 175.357 174.600 0.141 0.000 1.339 20 S CA -0.081 58.177 58.200 0.097 0.000 1.028 20 S CB -0.094 63.155 63.200 0.080 0.000 0.906 20 S HN 1.156 nan 8.310 nan 0.000 0.528 21 Y N 2.154 122.492 120.300 0.063 0.000 2.403 21 Y HA -0.077 4.472 4.550 -0.003 0.000 0.291 21 Y C 1.748 177.738 175.900 0.149 0.000 1.143 21 Y CA 1.577 59.740 58.100 0.106 0.000 1.257 21 Y CB -0.112 38.390 38.460 0.070 0.000 0.984 21 Y HN 0.754 nan 8.280 nan 0.000 0.550 22 L N -0.308 120.939 121.223 0.041 0.000 2.072 22 L HA -0.135 4.204 4.340 -0.002 0.000 0.205 22 L C 1.605 178.427 176.870 -0.080 0.000 1.079 22 L CA 1.835 56.645 54.840 -0.050 0.000 0.752 22 L CB -0.357 41.723 42.059 0.036 0.000 0.906 22 L HN 0.071 nan 8.230 nan 0.000 0.436 23 D N -1.218 119.173 120.400 -0.015 0.000 2.178 23 D HA -0.233 4.406 4.640 -0.002 0.000 0.202 23 D C 1.692 177.980 176.300 -0.020 0.000 0.974 23 D CA 1.338 55.332 54.000 -0.011 0.000 0.841 23 D CB -0.125 40.688 40.800 0.022 0.000 0.953 23 D HN 0.519 nan 8.370 nan 0.000 0.478 24 Y N 1.350 121.568 120.300 -0.137 0.000 2.184 24 Y HA 0.149 4.697 4.550 -0.003 0.000 0.290 24 Y C 1.181 176.962 175.900 -0.199 0.000 1.129 24 Y CA 0.813 58.826 58.100 -0.144 0.000 1.144 24 Y CB -0.513 37.867 38.460 -0.133 0.000 0.995 24 Y HN -0.089 nan 8.280 nan 0.000 0.513 28 V N 0.467 120.180 119.914 -0.335 0.000 2.685 28 V HA 0.419 4.538 4.120 -0.002 0.000 0.244 28 V C 1.963 177.945 176.094 -0.186 0.000 1.054 28 V CA 1.131 63.260 62.300 -0.285 0.000 1.076 28 V CB -0.811 30.747 31.823 -0.441 0.000 0.725 28 V HN 0.477 nan 8.190 nan 0.000 0.467 29 I N 0.763 121.221 120.570 -0.187 0.000 2.361 29 I HA -0.136 4.032 4.170 -0.002 0.000 0.251 29 I C 2.361 178.424 176.117 -0.090 0.000 1.133 29 I CA 1.375 62.601 61.300 -0.123 0.000 1.413 29 I CB -0.183 37.749 38.000 -0.114 0.000 1.073 29 I HN 0.219 nan 8.210 nan 0.000 0.424 30 V N 0.678 120.537 119.914 -0.092 0.000 2.951 30 V HA -0.020 4.099 4.120 -0.002 0.000 0.255 30 V C 2.433 178.497 176.094 -0.051 0.000 1.088 30 V CA 1.534 63.797 62.300 -0.062 0.000 1.109 30 V CB -0.584 31.206 31.823 -0.055 0.000 0.724 30 V HN 0.526 nan 8.190 nan 0.000 0.471 31 G N 0.445 109.207 108.800 -0.063 0.000 2.448 31 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.218 31 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.218 31 G C 1.748 176.626 174.900 -0.037 0.000 1.135 31 G CA 0.325 45.398 45.100 -0.046 0.000 0.784 31 G HN 0.475 nan 8.290 nan 0.000 0.543 32 R N 0.217 120.690 120.500 -0.045 0.000 2.140 32 R HA 0.315 4.653 4.340 -0.002 0.000 0.213 32 R C 2.830 179.113 176.300 -0.028 0.000 1.059 32 R CA 0.803 56.880 56.100 -0.039 0.000 1.000 32 R CB -0.126 30.144 30.300 -0.049 0.000 0.910 32 R HN 0.272 nan 8.270 nan 0.000 0.455 33 A N 1.356 124.159 122.820 -0.029 0.000 1.930 33 A HA 0.113 4.432 4.320 -0.002 0.000 0.215 33 A C 1.036 178.617 177.584 -0.004 0.000 1.176 33 A CA 0.550 52.577 52.037 -0.017 0.000 0.632 33 A CB -0.087 18.898 19.000 -0.025 0.000 0.819 33 A HN 0.051 nan 8.150 nan 0.000 0.445 34 L N 0.214 121.433 121.223 -0.007 0.000 2.360 34 L HA 0.387 4.725 4.340 -0.002 0.000 0.271 34 L C -2.419 174.454 176.870 0.005 0.000 1.057 34 L CA -2.220 52.620 54.840 -0.001 0.000 0.803 34 L CB 1.230 43.285 42.059 -0.006 0.000 1.207 34 L HN 0.069 nan 8.230 nan 0.000 0.445 35 P HA 0.241 nan 4.420 nan 0.000 0.287 35 P C -1.610 175.677 177.300 -0.021 0.000 1.296 35 P CA -0.611 62.489 63.100 0.000 0.000 0.811 35 P CB 0.738 32.434 31.700 -0.006 0.000 1.211 36 D N -0.944 119.432 120.400 -0.041 0.000 2.329 36 D HA 0.153 4.791 4.640 -0.002 0.000 0.232 36 D C 1.276 177.521 176.300 -0.091 0.000 1.088 36 D CA -0.666 53.295 54.000 -0.064 0.000 0.835 36 D CB 0.686 41.436 40.800 -0.083 0.000 1.078 36 D HN 0.100 nan 8.370 nan 0.000 0.495 37 V N 2.683 122.543 119.914 -0.090 0.000 2.527 37 V HA -0.306 3.813 4.120 -0.002 0.000 0.255 37 V C 1.944 177.959 176.094 -0.131 0.000 1.081 37 V CA 1.476 63.706 62.300 -0.116 0.000 1.092 37 V CB -0.758 30.964 31.823 -0.168 0.000 0.673 37 V HN 0.527 nan 8.190 nan 0.000 0.470 38 R N 1.696 122.087 120.500 -0.182 0.000 2.090 38 R HA -0.031 4.307 4.340 -0.002 0.000 0.228 38 R C 1.597 177.763 176.300 -0.224 0.000 1.110 38 R CA 1.569 57.487 56.100 -0.304 0.000 0.973 38 R CB -0.244 29.629 30.300 -0.712 0.000 0.869 38 R HN 0.873 nan 8.270 nan 0.000 0.440 39 D N -2.481 117.807 120.400 -0.187 0.000 2.562 39 D HA 0.082 4.721 4.640 -0.002 0.000 0.246 39 D C 0.809 177.040 176.300 -0.114 0.000 1.347 39 D CA 0.324 54.250 54.000 -0.123 0.000 0.800 39 D CB 0.247 40.984 40.800 -0.104 0.000 1.111 39 D HN 0.139 nan 8.370 nan 0.000 0.508 40 G N 0.975 109.709 108.800 -0.110 0.000 2.244 40 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.274 40 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.274 40 G C -0.019 174.831 174.900 -0.083 0.000 1.002 40 G CA 0.870 45.914 45.100 -0.093 0.000 0.740 40 G HN 0.454 nan 8.290 nan 0.000 0.516 41 L N -0.672 120.515 121.223 -0.060 0.000 2.322 41 L HA 0.542 4.881 4.340 -0.002 0.000 0.279 41 L C 0.709 177.626 176.870 0.079 0.000 1.036 41 L CA -0.975 53.866 54.840 0.002 0.000 0.807 41 L CB 1.463 43.519 42.059 -0.006 0.000 1.226 41 L HN 0.014 nan 8.230 nan 0.000 0.433 42 K N 2.395 122.955 120.400 0.267 0.000 2.090 42 K HA 0.320 4.639 4.320 -0.002 0.000 0.249 42 K C -1.740 174.871 176.600 0.019 0.000 0.995 42 K CA -1.639 54.721 56.287 0.122 0.000 0.914 42 K CB 0.943 33.503 32.500 0.101 0.000 1.057 42 K HN 0.183 nan 8.250 nan 0.000 0.462 43 P HA -0.251 nan 4.420 nan 0.000 0.218 43 P C 1.228 178.471 177.300 -0.095 0.000 1.154 43 P CA 1.148 64.226 63.100 -0.037 0.000 0.872 43 P CB 0.055 31.753 31.700 -0.002 0.000 0.790 44 V N -1.012 118.757 119.914 -0.242 0.000 2.261 44 V HA -0.296 3.822 4.120 -0.002 0.000 0.246 44 V C 2.152 178.058 176.094 -0.313 0.000 1.047 44 V CA 2.248 64.293 62.300 -0.425 0.000 1.015 44 V CB -1.873 29.585 31.823 -0.608 0.000 0.642 44 V HN 0.224 nan 8.190 nan 0.000 0.446 45 H N -0.015 119.000 119.070 -0.091 0.000 2.353 45 H HA -0.128 4.426 4.556 -0.002 0.000 0.300 45 H C 2.513 177.805 175.328 -0.059 0.000 1.090 45 H CA 1.834 57.841 56.048 -0.069 0.000 1.327 45 H CB -0.156 29.568 29.762 -0.062 0.000 1.383 45 H HN 0.251 nan 8.280 nan 0.000 0.508 46 R N 1.024 121.553 120.500 0.048 0.000 2.115 46 R HA -0.065 4.273 4.340 -0.002 0.000 0.230 46 R C 2.042 178.329 176.300 -0.022 0.000 1.111 46 R CA 1.052 57.147 56.100 -0.009 0.000 0.976 46 R CB 0.125 30.393 30.300 -0.053 0.000 0.870 46 R HN 0.273 nan 8.270 nan 0.000 0.445 47 R N -0.570 119.917 120.500 -0.022 0.000 2.057 47 R HA -0.043 4.295 4.340 -0.002 0.000 0.229 47 R C 2.285 178.587 176.300 0.004 0.000 1.136 47 R CA 1.441 57.533 56.100 -0.013 0.000 0.952 47 R CB -0.403 29.949 30.300 0.087 0.000 0.848 47 R HN 0.039 nan 8.270 nan 0.000 0.430 48 V N 1.755 121.682 119.914 0.022 0.000 2.324 48 V HA -0.265 3.853 4.120 -0.002 0.000 0.250 48 V C 2.299 178.414 176.094 0.034 0.000 1.060 48 V CA 1.796 64.123 62.300 0.046 0.000 1.042 48 V CB -0.448 31.395 31.823 0.032 0.000 0.650 48 V HN 0.287 nan 8.190 nan 0.000 0.450 49 L N -1.565 119.673 121.223 0.027 0.000 2.056 49 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 49 L C 2.499 179.378 176.870 0.015 0.000 1.078 49 L CA 1.826 56.675 54.840 0.014 0.000 0.749 49 L CB -0.682 41.382 42.059 0.008 0.000 0.901 49 L HN 0.407 nan 8.230 nan 0.000 0.433 50 Y N 1.088 121.311 120.300 -0.129 0.000 2.242 50 Y HA -0.010 4.550 4.550 0.016 0.000 0.291 50 Y C 1.730 177.542 175.900 -0.147 0.000 1.137 50 Y CA 0.067 58.067 58.100 -0.168 0.000 1.181 50 Y CB -0.498 37.804 38.460 -0.263 0.000 0.989 50 Y HN 0.102 nan 8.280 nan 0.000 0.527 54 V N 2.555 122.332 119.914 -0.228 0.000 2.407 54 V HA -0.071 4.048 4.120 -0.002 0.000 0.248 54 V C 2.486 178.538 176.094 -0.071 0.000 1.055 54 V CA 1.409 63.599 62.300 -0.182 0.000 1.049 54 V CB -0.445 31.207 31.823 -0.286 0.000 0.662 54 V HN 0.250 nan 8.190 nan 0.000 0.455 55 L N 0.349 121.540 121.223 -0.053 0.000 2.265 55 L HA 0.021 4.360 4.340 -0.002 0.000 0.215 55 L C 1.729 178.596 176.870 -0.006 0.000 1.117 55 L CA 1.227 56.059 54.840 -0.012 0.000 0.782 55 L CB -0.612 41.451 42.059 0.007 0.000 0.914 55 L HN 0.611 nan 8.230 nan 0.000 0.441 56 G N 0.083 108.877 108.800 -0.010 0.000 2.171 56 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.238 56 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.238 56 G C 0.116 175.020 174.900 0.008 0.000 1.039 56 G CA 0.243 45.345 45.100 0.003 0.000 0.759 56 G HN 0.342 nan 8.290 nan 0.000 0.501 57 N N 1.402 120.111 118.700 0.015 0.000 3.303 57 N HA 0.239 4.978 4.740 -0.002 0.000 0.304 57 N C 0.145 175.692 175.510 0.062 0.000 1.302 57 N CA -0.223 52.842 53.050 0.024 0.000 1.213 57 N CB 0.088 38.595 38.487 0.034 0.000 1.481 57 N HN 0.439 nan 8.380 nan 0.000 0.546 58 D N -0.196 120.243 120.400 0.065 0.000 2.411 58 D HA 0.024 4.663 4.640 -0.002 0.000 0.251 58 D C 1.631 177.964 176.300 0.054 0.000 1.201 58 D CA -0.465 53.648 54.000 0.187 0.000 0.996 58 D CB 0.413 41.226 40.800 0.022 0.000 1.101 58 D HN 0.454 nan 8.370 nan 0.000 0.504 59 W N 1.129 122.458 121.300 0.049 0.000 2.467 59 W HA -0.093 4.566 4.660 -0.002 0.000 0.275 59 W C 0.630 177.080 176.519 -0.116 0.000 1.239 59 W CA 0.476 57.782 57.345 -0.066 0.000 1.266 59 W CB -0.749 28.660 29.460 -0.084 0.000 1.112 59 W HN 0.216 nan 8.180 nan 0.000 0.576 60 N N 0.965 119.019 118.700 -1.077 0.000 2.230 60 N HA 0.017 4.756 4.740 -0.002 0.000 0.202 60 N C 0.086 175.303 175.510 -0.489 0.000 1.119 60 N CA 0.211 52.663 53.050 -0.997 0.000 0.851 60 N CB -0.105 37.416 38.487 -1.611 0.000 0.990 60 N HN -0.055 nan 8.380 nan 0.000 0.497 61 K N 0.537 120.730 120.400 -0.346 0.000 2.238 61 K HA 0.591 4.910 4.320 -0.002 0.000 0.239 61 K C -0.107 176.396 176.600 -0.162 0.000 0.987 61 K CA -0.830 55.336 56.287 -0.202 0.000 0.857 61 K CB 1.790 34.202 32.500 -0.146 0.000 1.154 61 K HN 0.099 nan 8.250 nan 0.000 0.439 62 A N 0.907 123.679 122.820 -0.081 0.000 2.492 62 A HA 0.085 4.404 4.320 -0.002 0.000 0.236 62 A C -0.566 177.011 177.584 -0.013 0.000 1.078 62 A CA 0.276 52.305 52.037 -0.013 0.000 0.773 62 A CB -0.378 18.647 19.000 0.042 0.000 1.023 62 A HN 0.494 nan 8.150 nan 0.000 0.504 63 Y N 0.693 121.026 120.300 0.055 0.000 2.497 63 Y HA 0.249 4.795 4.550 -0.005 0.000 0.334 63 Y C 0.959 176.901 175.900 0.071 0.000 1.199 63 Y CA 1.073 59.219 58.100 0.077 0.000 1.425 63 Y CB 0.747 39.264 38.460 0.095 0.000 1.291 63 Y HN 0.517 nan 8.280 nan 0.000 0.562 64 K N 3.159 123.701 120.400 0.237 0.000 2.259 64 K HA 0.310 4.629 4.320 -0.002 0.000 0.252 64 K C -0.646 176.060 176.600 0.178 0.000 0.936 64 K CA -1.330 55.055 56.287 0.163 0.000 0.810 64 K CB 1.455 34.020 32.500 0.109 0.000 1.143 64 K HN 0.352 nan 8.250 nan 0.000 0.427 65 K N 1.108 121.583 120.400 0.125 0.000 2.485 65 K HA -0.005 4.314 4.320 -0.002 0.000 0.277 65 K C 0.820 177.489 176.600 0.114 0.000 0.990 65 K CA 0.345 56.694 56.287 0.103 0.000 0.994 65 K CB 0.675 33.198 32.500 0.038 0.000 0.906 65 K HN 0.588 nan 8.250 nan 0.000 0.488 66 S N 1.914 117.699 115.700 0.142 0.000 2.383 66 S HA -0.215 4.254 4.470 -0.002 0.000 0.229 66 S C 1.871 176.519 174.600 0.080 0.000 1.030 66 S CA 1.490 59.805 58.200 0.191 0.000 1.002 66 S CB -0.114 63.294 63.200 0.347 0.000 0.829 66 S HN 0.738 nan 8.310 nan 0.000 0.467 67 A N 1.747 124.551 122.820 -0.026 0.000 1.940 67 A HA -0.175 4.143 4.320 -0.002 0.000 0.219 67 A C 2.047 179.629 177.584 -0.003 0.000 1.176 67 A CA 1.980 53.981 52.037 -0.060 0.000 0.631 67 A CB -0.546 18.388 19.000 -0.110 0.000 0.814 67 A HN 0.369 nan 8.150 nan 0.000 0.446 68 R N -0.176 120.337 120.500 0.022 0.000 2.081 68 R HA -0.087 4.251 4.340 -0.002 0.000 0.235 68 R C 1.763 178.096 176.300 0.055 0.000 1.131 68 R CA 2.195 58.316 56.100 0.034 0.000 0.960 68 R CB -0.866 29.460 30.300 0.043 0.000 0.856 68 R HN 0.294 nan 8.270 nan 0.000 0.436 69 V N -0.645 119.318 119.914 0.082 0.000 2.346 69 V HA -0.132 3.986 4.120 -0.002 0.000 0.244 69 V C 2.314 178.475 176.094 0.111 0.000 1.037 69 V CA 1.454 63.815 62.300 0.101 0.000 1.029 69 V CB -0.408 31.489 31.823 0.124 0.000 0.663 69 V HN 0.137 nan 8.190 nan 0.000 0.454 70 V N 1.418 121.400 119.914 0.114 0.000 2.324 70 V HA -0.257 3.861 4.120 -0.002 0.000 0.250 70 V C 2.618 178.761 176.094 0.081 0.000 1.060 70 V CA 2.412 64.780 62.300 0.113 0.000 1.042 70 V CB -1.468 30.411 31.823 0.093 0.000 0.650 70 V HN 0.619 nan 8.190 nan 0.000 0.450 71 G N -0.840 107.990 108.800 0.049 0.000 2.404 71 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.215 71 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.215 71 G C 1.283 176.206 174.900 0.038 0.000 1.174 71 G CA 1.039 46.156 45.100 0.029 0.000 0.780 71 G HN 0.519 nan 8.290 nan 0.000 0.537 72 D N -0.261 120.172 120.400 0.054 0.000 2.123 72 D HA -0.108 4.530 4.640 -0.002 0.000 0.196 72 D C 2.696 179.052 176.300 0.093 0.000 0.992 72 D CA 0.847 54.882 54.000 0.059 0.000 0.833 72 D CB -0.070 40.782 40.800 0.087 0.000 0.954 72 D HN 0.157 nan 8.370 nan 0.000 0.455 73 V N 0.406 120.420 119.914 0.167 0.000 2.270 73 V HA -0.210 3.909 4.120 -0.002 0.000 0.245 73 V C 2.485 178.688 176.094 0.181 0.000 1.043 73 V CA 1.261 63.719 62.300 0.264 0.000 1.014 73 V CB -0.387 31.577 31.823 0.235 0.000 0.645 73 V HN 0.289 nan 8.190 nan 0.000 0.447 74 I N 0.688 121.326 120.570 0.112 0.000 2.264 74 I HA -0.215 3.954 4.170 -0.002 0.000 0.248 74 I C 2.488 178.592 176.117 -0.021 0.000 1.111 74 I CA 1.750 63.072 61.300 0.036 0.000 1.382 74 I CB -0.808 37.200 38.000 0.014 0.000 1.060 74 I HN 0.447 nan 8.210 nan 0.000 0.418 75 G N 0.399 109.198 108.800 -0.003 0.000 2.403 75 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.216 75 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.216 75 G C 1.760 176.679 174.900 0.032 0.000 1.154 75 G CA 0.547 45.645 45.100 -0.003 0.000 0.784 75 G HN 0.339 nan 8.290 nan 0.000 0.538 76 K N -1.728 118.600 120.400 -0.120 0.000 2.436 76 K HA 0.236 4.554 4.320 -0.002 0.000 0.198 76 K C 1.411 177.840 176.600 -0.285 0.000 1.174 76 K CA 0.146 56.208 56.287 -0.375 0.000 0.951 76 K CB 0.558 32.488 32.500 -0.950 0.000 1.040 76 K HN 0.381 nan 8.250 nan 0.000 0.536 77 Y N -1.211 119.279 120.300 0.317 0.000 2.652 77 Y HA 0.218 4.777 4.550 0.015 0.000 0.275 77 Y C 0.845 176.954 175.900 0.349 0.000 1.133 77 Y CA 0.006 58.298 58.100 0.321 0.000 1.246 77 Y CB 0.605 39.221 38.460 0.259 0.000 1.334 77 Y HN 0.014 nan 8.280 nan 0.000 0.493 78 H N 1.462 120.690 119.070 0.263 0.000 2.562 78 H HA 0.275 4.825 4.556 -0.009 0.000 0.230 78 H C -3.040 172.306 175.328 0.030 0.000 1.415 78 H CA -1.840 54.333 56.048 0.208 0.000 1.454 78 H CB 1.434 31.327 29.762 0.219 0.000 1.716 78 H HN -0.050 nan 8.280 nan 0.000 0.538 79 P HA 0.200 nan 4.420 nan 0.000 0.225 79 P C -0.770 176.013 177.300 -0.861 0.000 1.813 79 P CA -0.144 62.590 63.100 -0.611 0.000 1.013 79 P CB -0.892 30.270 31.700 -0.897 0.000 1.961 80 H N 0.631 119.535 119.070 -0.277 0.000 2.511 80 H HA 0.525 5.082 4.556 0.001 0.000 0.228 80 H C 0.645 175.953 175.328 -0.034 0.000 1.424 80 H CA -0.246 55.676 56.048 -0.211 0.000 1.321 80 H CB 0.413 29.957 29.762 -0.364 0.000 1.720 80 H HN 0.424 nan 8.280 nan 0.000 0.512 81 G N 1.647 110.470 108.800 0.038 0.000 3.190 81 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.686 81 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.686 81 G C 0.498 175.452 174.900 0.091 0.000 1.033 81 G CA -0.198 44.940 45.100 0.063 0.000 0.797 81 G HN 0.488 nan 8.290 nan 0.000 0.567 82 D N 1.121 121.557 120.400 0.061 0.000 2.123 82 D HA -0.142 4.497 4.640 -0.002 0.000 0.200 82 D C 2.431 178.799 176.300 0.113 0.000 0.976 82 D CA 1.953 55.996 54.000 0.071 0.000 0.831 82 D CB -0.725 40.087 40.800 0.021 0.000 0.974 82 D HN 1.029 nan 8.370 nan 0.000 0.469 83 S N 0.253 116.015 115.700 0.103 0.000 2.474 83 S HA 0.146 4.615 4.470 -0.002 0.000 0.235 83 S C 2.097 176.791 174.600 0.156 0.000 0.997 83 S CA 0.652 58.938 58.200 0.142 0.000 0.949 83 S CB -0.299 62.962 63.200 0.102 0.000 0.766 83 S HN 0.437 nan 8.310 nan 0.000 0.517 84 A N 1.680 124.580 122.820 0.134 0.000 1.874 84 A HA 0.203 4.521 4.320 -0.002 0.000 0.214 84 A C 2.347 179.998 177.584 0.113 0.000 1.189 84 A CA 1.223 53.332 52.037 0.120 0.000 0.615 84 A CB -0.999 18.085 19.000 0.141 0.000 0.830 84 A HN 0.409 nan 8.150 nan 0.000 0.443 85 V N -1.073 118.929 119.914 0.146 0.000 2.407 85 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 85 V C 2.367 178.559 176.094 0.162 0.000 1.055 85 V CA 2.115 64.488 62.300 0.122 0.000 1.049 85 V CB -1.041 30.879 31.823 0.163 0.000 0.662 85 V HN 0.677 nan 8.190 nan 0.000 0.455 86 Y N 1.681 122.021 120.300 0.066 0.000 2.133 86 Y HA -0.205 4.343 4.550 -0.004 0.000 0.287 86 Y C 2.374 178.330 175.900 0.092 0.000 1.134 86 Y CA 1.712 59.862 58.100 0.082 0.000 1.133 86 Y CB -0.603 37.903 38.460 0.076 0.000 0.987 86 Y HN 0.326 nan 8.280 nan 0.000 0.502 87 D N -0.738 119.676 120.400 0.024 0.000 2.172 87 D HA -0.194 4.445 4.640 -0.002 0.000 0.196 87 D C 2.088 178.354 176.300 -0.057 0.000 0.999 87 D CA 2.087 56.054 54.000 -0.055 0.000 0.856 87 D CB -0.551 40.265 40.800 0.027 0.000 0.934 87 D HN 0.394 nan 8.370 nan 0.000 0.453 88 T N 0.841 115.385 114.554 -0.016 0.000 2.746 88 T HA -0.064 4.285 4.350 -0.002 0.000 0.267 88 T C 2.227 176.928 174.700 0.002 0.000 1.039 88 T CA 0.587 62.687 62.100 -0.000 0.000 1.142 88 T CB -0.142 68.701 68.868 -0.043 0.000 0.866 88 T HN 0.199 nan 8.240 nan 0.000 0.444 89 I N 0.827 121.387 120.570 -0.017 0.000 2.315 89 I HA -0.130 4.039 4.170 -0.002 0.000 0.248 89 I C 2.460 178.514 176.117 -0.105 0.000 1.117 89 I CA 0.713 62.002 61.300 -0.018 0.000 1.404 89 I CB -0.514 37.530 38.000 0.074 0.000 1.071 89 I HN 0.094 nan 8.210 nan 0.000 0.419 90 V N 0.860 120.661 119.914 -0.189 0.000 2.233 90 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 90 V C 1.886 177.893 176.094 -0.145 0.000 1.050 90 V CA 1.497 63.708 62.300 -0.148 0.000 1.010 90 V CB -0.694 31.016 31.823 -0.189 0.000 0.637 90 V HN 0.423 nan 8.190 nan 0.000 0.444 94 Q N 0.856 120.390 119.800 -0.443 0.000 2.337 94 Q HA 0.280 4.619 4.340 -0.002 0.000 0.270 94 Q C -1.840 173.800 176.000 -0.600 0.000 1.002 94 Q CA -1.304 54.099 55.803 -0.666 0.000 0.888 94 Q CB 0.880 28.969 28.738 -1.082 0.000 1.222 94 Q HN 0.234 nan 8.270 nan 0.000 0.400 95 P HA -0.107 nan 4.420 nan 0.000 0.225 95 P C 0.306 177.523 177.300 -0.139 0.000 1.156 95 P CA 0.946 63.915 63.100 -0.218 0.000 0.787 95 P CB 0.158 31.833 31.700 -0.042 0.000 0.802 96 F N -0.970 118.992 119.950 0.020 0.000 2.664 96 F HA 0.175 4.701 4.527 -0.001 0.000 0.296 96 F C 1.815 177.670 175.800 0.092 0.000 1.125 96 F CA 0.676 58.704 58.000 0.047 0.000 1.444 96 F CB -1.431 37.587 39.000 0.030 0.000 1.114 96 F HN -0.119 nan 8.300 nan 0.000 0.576 97 S N -0.066 115.576 115.700 -0.098 0.000 2.499 97 S HA 0.334 4.802 4.470 -0.002 0.000 0.225 97 S C 0.350 175.006 174.600 0.093 0.000 1.050 97 S CA -0.226 58.011 58.200 0.062 0.000 0.928 97 S CB -0.225 62.944 63.200 -0.051 0.000 0.803 97 S HN 0.233 nan 8.310 nan 0.000 0.506 98 L N 2.081 123.275 121.223 -0.048 0.000 2.341 98 L HA 0.561 4.899 4.340 -0.002 0.000 0.278 98 L C 1.138 177.961 176.870 -0.078 0.000 1.005 98 L CA -0.738 54.076 54.840 -0.043 0.000 0.818 98 L CB 2.045 44.055 42.059 -0.082 0.000 1.259 98 L HN 0.124 nan 8.230 nan 0.000 0.418 99 R N 2.663 123.115 120.500 -0.080 0.000 2.115 99 R HA -0.006 4.333 4.340 -0.002 0.000 0.230 99 R C -0.524 175.493 176.300 -0.472 0.000 1.111 99 R CA 1.587 57.553 56.100 -0.222 0.000 0.976 99 R CB 0.036 30.252 30.300 -0.141 0.000 0.870 99 R HN 0.506 nan 8.270 nan 0.000 0.445 103 V N 1.087 120.969 119.914 -0.053 0.000 2.487 103 V HA 0.377 4.496 4.120 -0.002 0.000 0.298 103 V C -0.855 175.209 176.094 -0.051 0.000 1.028 103 V CA -0.415 61.858 62.300 -0.044 0.000 0.860 103 V CB 2.210 33.984 31.823 -0.082 0.000 0.991 103 V HN 0.043 nan 8.190 nan 0.000 0.427 104 D N 3.745 124.164 120.400 0.031 0.000 2.295 104 D HA 0.513 5.152 4.640 -0.002 0.000 0.248 104 D C 0.182 176.576 176.300 0.157 0.000 1.154 104 D CA 0.254 54.308 54.000 0.091 0.000 0.857 104 D CB 1.573 42.460 40.800 0.145 0.000 1.117 104 D HN 0.718 nan 8.370 nan 0.000 0.468 105 G N 2.966 111.803 108.800 0.062 0.000 2.566 105 G HA2 0.450 4.408 3.960 -0.002 0.000 0.311 105 G HA3 0.450 4.408 3.960 -0.002 0.000 0.311 105 G C -1.246 173.839 174.900 0.310 0.000 1.322 105 G CA -0.722 44.430 45.100 0.086 0.000 0.969 105 G HN 0.478 nan 8.290 nan 0.000 0.490 106 Q N 1.399 121.403 119.800 0.339 0.000 2.333 106 Q HA 0.627 4.965 4.340 -0.002 0.000 0.268 106 Q C 0.156 176.244 176.000 0.145 0.000 1.007 106 Q CA -0.017 55.833 55.803 0.078 0.000 0.810 106 Q CB 1.547 30.002 28.738 -0.473 0.000 1.264 106 Q HN 1.401 nan 8.270 nan 0.000 0.452 107 G N 2.812 111.680 108.800 0.113 0.000 2.331 107 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.402 107 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.402 107 G C -1.481 173.378 174.900 -0.068 0.000 1.275 107 G CA -0.902 44.169 45.100 -0.049 0.000 1.003 107 G HN 0.645 nan 8.290 nan 0.000 0.500 108 N N -0.017 118.585 118.700 -0.164 0.000 2.405 108 N HA 0.508 5.247 4.740 -0.002 0.000 0.260 108 N C -0.199 175.185 175.510 -0.210 0.000 1.152 108 N CA -0.370 52.627 53.050 -0.088 0.000 0.948 108 N CB -0.165 38.290 38.487 -0.052 0.000 1.111 108 N HN 0.381 nan 8.380 nan 0.000 0.485 109 F N 2.277 122.285 119.950 0.096 0.000 2.855 109 F HA 0.392 4.915 4.527 -0.007 0.000 0.317 109 F C 1.351 177.228 175.800 0.130 0.000 1.169 109 F CA 0.088 58.138 58.000 0.084 0.000 1.299 109 F CB 0.144 39.166 39.000 0.038 0.000 0.962 109 F HN 0.668 nan 8.300 nan 0.000 0.506 110 G N 1.074 110.023 108.800 0.249 0.000 2.755 110 G HA2 -0.013 3.945 3.960 -0.002 0.000 0.686 110 G HA3 -0.013 3.945 3.960 -0.002 0.000 0.686 110 G C -0.364 174.722 174.900 0.310 0.000 1.427 110 G CA -0.449 44.794 45.100 0.239 0.000 0.873 110 G HN 0.599 nan 8.290 nan 0.000 0.580 111 S N -0.389 115.368 115.700 0.094 0.000 2.677 111 S HA 0.687 5.155 4.470 -0.002 0.000 0.304 111 S C 1.237 175.475 174.600 -0.603 0.000 1.108 111 S CA -0.019 58.067 58.200 -0.191 0.000 0.944 111 S CB 1.947 65.074 63.200 -0.122 0.000 1.127 111 S HN 1.708 nan 8.310 nan 0.000 0.511 112 I N 0.998 120.973 120.570 -0.992 0.000 2.530 112 I HA -0.110 4.058 4.170 -0.002 0.000 0.257 112 I C 1.126 177.031 176.117 -0.354 0.000 1.179 112 I CA 1.501 62.304 61.300 -0.828 0.000 1.440 112 I CB -0.516 37.125 38.000 -0.600 0.000 1.087 112 I HN 0.675 nan 8.210 nan 0.000 0.440 113 D N 0.697 120.947 120.400 -0.251 0.000 2.269 113 D HA 0.056 4.694 4.640 -0.002 0.000 0.208 113 D C 1.865 178.107 176.300 -0.095 0.000 0.963 113 D CA 1.319 55.237 54.000 -0.136 0.000 0.864 113 D CB -0.118 40.624 40.800 -0.097 0.000 0.936 113 D HN 0.475 nan 8.370 nan 0.000 0.505 114 G N 0.452 109.196 108.800 -0.093 0.000 2.168 114 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.197 114 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.197 114 G C -0.344 174.555 174.900 -0.002 0.000 0.997 114 G CA -0.278 44.803 45.100 -0.032 0.000 0.658 114 G HN 0.161 nan 8.290 nan 0.000 0.513 115 D N 1.631 122.025 120.400 -0.009 0.000 2.493 115 D HA 0.384 5.022 4.640 -0.002 0.000 0.240 115 D C 1.062 177.393 176.300 0.053 0.000 1.142 115 D CA 0.698 54.707 54.000 0.016 0.000 0.872 115 D CB 1.138 41.943 40.800 0.008 0.000 1.173 115 D HN 0.221 nan 8.370 nan 0.000 0.467 116 S N 0.496 116.230 115.700 0.057 0.000 2.596 116 S HA 0.379 4.847 4.470 -0.002 0.000 0.260 116 S C 0.377 175.034 174.600 0.096 0.000 1.336 116 S CA -0.720 57.529 58.200 0.081 0.000 0.993 116 S CB 0.997 64.244 63.200 0.078 0.000 0.923 116 S HN 0.558 nan 8.310 nan 0.000 0.567 117 A N 0.711 123.601 122.820 0.116 0.000 2.271 117 A HA 0.718 5.037 4.320 -0.002 0.000 0.288 117 A C 0.459 178.109 177.584 0.110 0.000 1.094 117 A CA -0.357 51.740 52.037 0.101 0.000 0.828 117 A CB -0.066 18.993 19.000 0.098 0.000 1.091 117 A HN 1.005 nan 8.150 nan 0.000 0.493 118 A N 0.325 123.165 122.820 0.033 0.000 2.366 118 A HA 0.575 4.894 4.320 -0.002 0.000 0.250 118 A C 1.082 178.749 177.584 0.138 0.000 1.099 118 A CA 0.190 52.268 52.037 0.068 0.000 0.794 118 A CB -0.540 18.465 19.000 0.008 0.000 1.056 118 A HN 2.274 nan 8.150 nan 0.000 0.499 122 Y N 3.160 123.416 120.300 -0.073 0.000 2.396 122 Y HA 0.216 4.769 4.550 0.004 0.000 0.292 122 Y C 1.446 177.307 175.900 -0.063 0.000 1.128 122 Y CA 1.126 59.189 58.100 -0.061 0.000 1.194 122 Y CB -0.002 38.416 38.460 -0.070 0.000 1.124 122 Y HN 0.131 nan 8.280 nan 0.000 0.543 123 T N 0.316 114.905 114.554 0.058 0.000 2.900 123 T HA 0.285 4.633 4.350 -0.002 0.000 0.307 123 T C -0.261 174.513 174.700 0.123 0.000 1.065 123 T CA -0.542 61.541 62.100 -0.028 0.000 1.105 123 T CB 1.185 69.910 68.868 -0.238 0.000 0.979 123 T HN 0.193 nan 8.240 nan 0.000 0.544 124 E N 1.156 121.471 120.200 0.191 0.000 2.256 124 E HA 0.709 5.058 4.350 -0.002 0.000 0.267 124 E C -0.379 176.501 176.600 0.466 0.000 0.892 124 E CA -1.010 55.550 56.400 0.267 0.000 0.775 124 E CB 2.246 32.020 29.700 0.122 0.000 1.207 124 E HN 0.827 nan 8.360 nan 0.000 0.420 125 I N -1.424 119.436 120.570 0.483 0.000 2.918 125 I HA 0.665 4.833 4.170 -0.002 0.000 0.301 125 I C -1.247 175.036 176.117 0.277 0.000 1.312 125 I CA -1.052 60.502 61.300 0.424 0.000 1.007 125 I CB 2.243 40.426 38.000 0.306 0.000 1.281 125 I HN 0.610 nan 8.210 nan 0.000 0.440 126 R N 4.227 124.822 120.500 0.158 0.000 2.752 126 R HA 0.622 4.960 4.340 -0.002 0.000 0.271 126 R C -1.747 174.608 176.300 0.092 0.000 1.026 126 R CA -1.132 54.999 56.100 0.052 0.000 0.901 126 R CB 1.464 31.693 30.300 -0.119 0.000 1.243 126 R HN 0.689 nan 8.270 nan 0.000 0.463 127 L N 1.713 123.016 121.223 0.134 0.000 2.490 127 L HA 0.278 4.617 4.340 -0.002 0.000 0.274 127 L C 0.761 177.790 176.870 0.265 0.000 1.201 127 L CA -0.220 54.723 54.840 0.172 0.000 0.869 127 L CB 0.808 42.951 42.059 0.140 0.000 1.123 127 L HN 0.836 nan 8.230 nan 0.000 0.484 128 A N 3.630 126.555 122.820 0.175 0.000 2.366 128 A HA 0.172 4.490 4.320 -0.002 0.000 0.249 128 A C 1.146 178.840 177.584 0.183 0.000 1.084 128 A CA -0.310 51.819 52.037 0.153 0.000 0.794 128 A CB 0.353 19.391 19.000 0.063 0.000 1.034 128 A HN 0.894 nan 8.150 nan 0.000 0.491 129 K N 0.716 121.137 120.400 0.035 0.000 2.113 129 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 129 K C 1.557 178.141 176.600 -0.026 0.000 1.047 129 K CA 1.740 57.922 56.287 -0.174 0.000 0.928 129 K CB -0.276 32.071 32.500 -0.255 0.000 0.716 129 K HN 0.754 nan 8.250 nan 0.000 0.446 130 I N 0.234 120.691 120.570 -0.189 0.000 2.546 130 I HA -0.197 3.971 4.170 -0.002 0.000 0.255 130 I C 2.026 177.941 176.117 -0.338 0.000 1.163 130 I CA 0.653 61.520 61.300 -0.722 0.000 1.457 130 I CB -0.003 37.604 38.000 -0.656 0.000 1.092 130 I HN 0.095 nan 8.210 nan 0.000 0.434 131 A N -0.333 122.423 122.820 -0.107 0.000 1.968 131 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 131 A C 1.857 179.416 177.584 -0.041 0.000 1.169 131 A CA 1.438 53.435 52.037 -0.068 0.000 0.638 131 A CB -0.930 18.050 19.000 -0.033 0.000 0.812 131 A HN 0.533 nan 8.150 nan 0.000 0.446 132 H N 0.043 119.109 119.070 -0.006 0.000 2.489 132 H HA -0.042 4.513 4.556 -0.001 0.000 0.293 132 H C 1.822 177.159 175.328 0.014 0.000 1.066 132 H CA 1.506 57.589 56.048 0.058 0.000 1.305 132 H CB 0.237 30.097 29.762 0.163 0.000 1.386 132 H HN 0.463 nan 8.280 nan 0.000 0.551 133 E N -0.034 120.188 120.200 0.037 0.000 2.122 133 E HA -0.016 4.333 4.350 -0.002 0.000 0.190 133 E C 0.961 177.543 176.600 -0.030 0.000 0.977 133 E CA -0.003 56.389 56.400 -0.015 0.000 0.820 133 E CB -0.287 29.334 29.700 -0.133 0.000 0.770 133 E HN 0.247 nan 8.360 nan 0.000 0.462 137 D N 0.524 120.929 120.400 0.008 0.000 2.775 137 D HA -0.172 4.467 4.640 -0.002 0.000 0.235 137 D C 0.458 176.726 176.300 -0.052 0.000 1.120 137 D CA 1.258 55.235 54.000 -0.038 0.000 0.708 137 D CB -1.233 39.538 40.800 -0.048 0.000 1.084 137 D HN 0.864 nan 8.370 nan 0.000 0.434 138 L N 0.519 121.734 121.223 -0.012 0.000 2.375 138 L HA -0.015 4.323 4.340 -0.002 0.000 0.215 138 L C 2.327 179.211 176.870 0.024 0.000 1.108 138 L CA 1.423 56.277 54.840 0.023 0.000 0.830 138 L CB 0.038 42.140 42.059 0.072 0.000 0.959 138 L HN 0.115 nan 8.230 nan 0.000 0.457 139 E N -0.132 120.042 120.200 -0.043 0.000 2.285 139 E HA -0.179 4.169 4.350 -0.002 0.000 0.194 139 E C 0.967 177.351 176.600 -0.360 0.000 0.997 139 E CA 0.801 57.145 56.400 -0.093 0.000 0.845 139 E CB -0.373 29.302 29.700 -0.043 0.000 0.782 139 E HN 0.477 nan 8.360 nan 0.000 0.491 140 K N 1.296 121.351 120.400 -0.575 0.000 2.596 140 K HA 0.084 4.402 4.320 -0.002 0.000 0.211 140 K C -0.642 175.349 176.600 -1.015 0.000 1.046 140 K CA -0.026 55.385 56.287 -1.460 0.000 1.202 140 K CB 0.018 31.871 32.500 -1.079 0.000 0.925 140 K HN 0.121 nan 8.250 nan 0.000 0.486 141 E N 0.026 119.988 120.200 -0.397 0.000 2.287 141 E HA -0.180 4.169 4.350 -0.002 0.000 0.229 141 E C 0.386 176.981 176.600 -0.007 0.000 1.194 141 E CA 0.804 57.173 56.400 -0.050 0.000 0.704 141 E CB -1.664 28.137 29.700 0.167 0.000 1.216 141 E HN 0.552 nan 8.360 nan 0.000 0.381 142 T N -3.583 110.954 114.554 -0.029 0.000 3.040 142 T HA 0.345 4.694 4.350 -0.002 0.000 0.250 142 T C 0.637 175.336 174.700 -0.002 0.000 1.058 142 T CA 0.387 62.469 62.100 -0.029 0.000 0.988 142 T CB 0.447 69.269 68.868 -0.076 0.000 0.993 142 T HN 0.364 nan 8.240 nan 0.000 0.519 143 V N -2.214 117.733 119.914 0.054 0.000 3.049 143 V HA 0.652 4.771 4.120 -0.002 0.000 0.309 143 V C -1.565 174.589 176.094 0.100 0.000 1.148 143 V CA -1.381 60.940 62.300 0.034 0.000 0.990 143 V CB 1.941 33.732 31.823 -0.053 0.000 1.039 143 V HN -0.043 nan 8.190 nan 0.000 0.430 144 D N 1.523 121.947 120.400 0.041 0.000 2.341 144 D HA 0.522 5.161 4.640 -0.002 0.000 0.245 144 D C -0.964 175.345 176.300 0.015 0.000 1.106 144 D CA 0.523 54.578 54.000 0.092 0.000 0.905 144 D CB 1.147 41.976 40.800 0.048 0.000 1.202 144 D HN 0.487 nan 8.370 nan 0.000 0.426 145 F N 0.515 120.445 119.950 -0.032 0.000 2.495 145 F HA 0.363 4.885 4.527 -0.009 0.000 0.327 145 F C 0.310 176.101 175.800 -0.016 0.000 1.103 145 F CA -0.737 57.236 58.000 -0.046 0.000 0.949 145 F CB 1.544 40.517 39.000 -0.045 0.000 1.142 145 F HN -0.057 nan 8.300 nan 0.000 0.457 146 V N 1.719 121.686 119.914 0.089 0.000 2.994 146 V HA 0.364 4.483 4.120 -0.002 0.000 0.318 146 V C -0.495 175.673 176.094 0.123 0.000 1.085 146 V CA -0.958 61.392 62.300 0.083 0.000 0.998 146 V CB 2.008 33.851 31.823 0.032 0.000 1.063 146 V HN 0.521 nan 8.190 nan 0.000 0.447 147 D N 1.827 122.291 120.400 0.106 0.000 2.344 147 D HA 0.213 4.852 4.640 -0.002 0.000 0.244 147 D C 0.027 176.401 176.300 0.125 0.000 1.134 147 D CA -0.036 54.027 54.000 0.105 0.000 0.930 147 D CB 0.668 41.509 40.800 0.069 0.000 1.175 147 D HN 0.749 nan 8.370 nan 0.000 0.437 148 N N 0.301 119.072 118.700 0.117 0.000 2.405 148 N HA -0.022 4.717 4.740 -0.002 0.000 0.269 148 N C 1.192 176.739 175.510 0.062 0.000 1.249 148 N CA -0.340 52.796 53.050 0.143 0.000 0.974 148 N CB -0.294 38.268 38.487 0.124 0.000 1.204 148 N HN 0.559 nan 8.380 nan 0.000 0.565 149 Y N -1.246 119.111 120.300 0.095 0.000 2.151 149 Y HA -0.203 4.335 4.550 -0.020 0.000 0.284 149 Y C 1.394 177.320 175.900 0.042 0.000 1.166 149 Y CA 1.919 60.059 58.100 0.066 0.000 1.163 149 Y CB -0.751 37.733 38.460 0.040 0.000 0.974 149 Y HN 0.574 nan 8.280 nan 0.000 0.511 150 D N -0.941 119.035 120.400 -0.706 0.000 2.346 150 D HA 0.129 4.768 4.640 -0.002 0.000 0.206 150 D C 1.812 177.981 176.300 -0.218 0.000 1.001 150 D CA 0.760 54.505 54.000 -0.425 0.000 0.871 150 D CB -0.160 40.284 40.800 -0.593 0.000 0.943 150 D HN 0.622 nan 8.370 nan 0.000 0.518 151 G N 0.002 108.687 108.800 -0.192 0.000 2.131 151 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.223 151 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.223 151 G C 0.951 175.807 174.900 -0.072 0.000 0.990 151 G CA 0.897 45.949 45.100 -0.080 0.000 0.671 151 G HN 0.643 nan 8.290 nan 0.000 0.521 152 T N -3.193 111.289 114.554 -0.119 0.000 3.022 152 T HA 0.467 4.816 4.350 -0.002 0.000 0.250 152 T C 0.521 175.206 174.700 -0.025 0.000 1.060 152 T CA 0.903 62.957 62.100 -0.077 0.000 1.013 152 T CB 0.784 69.587 68.868 -0.109 0.000 0.982 152 T HN 0.333 nan 8.240 nan 0.000 0.508 153 E N 0.798 121.000 120.200 0.003 0.000 2.336 153 E HA 0.540 4.889 4.350 -0.002 0.000 0.267 153 E C -0.983 175.744 176.600 0.211 0.000 0.906 153 E CA -0.839 55.638 56.400 0.129 0.000 0.781 153 E CB 2.055 31.848 29.700 0.155 0.000 1.261 153 E HN 0.056 nan 8.360 nan 0.000 0.436 154 K N 1.533 122.118 120.400 0.309 0.000 2.292 154 K HA 0.557 4.875 4.320 -0.002 0.000 0.257 154 K C -0.455 176.418 176.600 0.454 0.000 0.940 154 K CA -0.806 55.694 56.287 0.355 0.000 0.811 154 K CB 1.451 34.134 32.500 0.305 0.000 1.120 154 K HN 0.364 nan 8.250 nan 0.000 0.428 155 I N 3.667 124.375 120.570 0.230 0.000 2.569 155 I HA 0.299 4.468 4.170 -0.002 0.000 0.296 155 I C -2.361 173.377 176.117 -0.632 0.000 1.028 155 I CA -2.502 58.690 61.300 -0.180 0.000 1.082 155 I CB 1.608 39.566 38.000 -0.070 0.000 1.264 155 I HN 0.271 nan 8.210 nan 0.000 0.429 156 P HA -0.011 nan 4.420 nan 0.000 0.264 156 P C 0.078 177.032 177.300 -0.576 0.000 1.193 156 P CA 0.281 62.623 63.100 -1.263 0.000 0.763 156 P CB 0.615 31.706 31.700 -1.014 0.000 0.810 157 D N 2.672 122.825 120.400 -0.412 0.000 2.224 157 D HA -0.067 4.571 4.640 -0.002 0.000 0.205 157 D C 0.483 176.680 176.300 -0.172 0.000 0.965 157 D CA 1.031 54.908 54.000 -0.204 0.000 0.852 157 D CB 0.291 41.022 40.800 -0.116 0.000 0.947 157 D HN 0.198 nan 8.370 nan 0.000 0.494 161 T N 0.444 115.130 114.554 0.220 0.000 2.897 161 T HA 0.308 4.657 4.350 -0.002 0.000 0.294 161 T C 0.939 175.774 174.700 0.227 0.000 1.004 161 T CA -0.007 62.193 62.100 0.168 0.000 1.106 161 T CB 1.027 69.981 68.868 0.143 0.000 0.949 161 T HN 0.178 nan 8.240 nan 0.000 0.520 162 K N 2.778 123.269 120.400 0.152 0.000 2.374 162 K HA 0.219 4.538 4.320 -0.002 0.000 0.196 162 K C -0.420 176.330 176.600 0.249 0.000 1.023 162 K CA 0.044 56.449 56.287 0.197 0.000 1.103 162 K CB 0.281 32.832 32.500 0.085 0.000 0.848 162 K HN 0.428 nan 8.250 nan 0.000 0.528 163 I N 1.760 122.378 120.570 0.079 0.000 2.433 163 I HA 0.178 4.347 4.170 -0.002 0.000 0.292 163 I C -2.442 173.378 176.117 -0.496 0.000 1.001 163 I CA -2.979 58.197 61.300 -0.207 0.000 1.119 163 I CB 1.521 39.363 38.000 -0.264 0.000 1.289 163 I HN -0.170 nan 8.210 nan 0.000 0.438 164 P HA 0.147 nan 4.420 nan 0.000 0.238 164 P C 0.090 177.092 177.300 -0.497 0.000 1.794 164 P CA -0.076 62.391 63.100 -1.056 0.000 1.088 164 P CB 0.376 31.375 31.700 -1.169 0.000 1.923 165 N N 2.467 120.962 118.700 -0.342 0.000 2.120 165 N HA -0.161 4.578 4.740 -0.002 0.000 0.188 165 N C 1.461 176.875 175.510 -0.161 0.000 1.024 165 N CA 0.976 53.891 53.050 -0.224 0.000 0.852 165 N CB -0.815 37.566 38.487 -0.177 0.000 1.003 165 N HN 0.138 nan 8.380 nan 0.000 0.424 166 L N 0.359 121.490 121.223 -0.154 0.000 2.127 166 L HA -0.025 4.314 4.340 -0.002 0.000 0.211 166 L C 2.033 178.883 176.870 -0.033 0.000 1.089 166 L CA 1.311 56.097 54.840 -0.088 0.000 0.757 166 L CB -0.314 41.692 42.059 -0.089 0.000 0.899 166 L HN 0.242 nan 8.230 nan 0.000 0.434 167 L N -2.900 118.283 121.223 -0.067 0.000 2.130 167 L HA -0.068 4.270 4.340 -0.002 0.000 0.200 167 L C 2.315 179.275 176.870 0.150 0.000 1.075 167 L CA 0.456 55.336 54.840 0.067 0.000 0.768 167 L CB -0.457 41.517 42.059 -0.141 0.000 0.933 167 L HN -0.038 nan 8.230 nan 0.000 0.451 168 V N 0.570 120.455 119.914 -0.048 0.000 2.231 168 V HA -0.310 3.809 4.120 -0.002 0.000 0.248 168 V C 1.967 178.074 176.094 0.023 0.000 1.054 168 V CA 2.114 64.379 62.300 -0.058 0.000 1.015 168 V CB -0.483 31.183 31.823 -0.261 0.000 0.638 168 V HN 0.501 nan 8.190 nan 0.000 0.444 169 N N -1.190 117.500 118.700 -0.017 0.000 2.368 169 N HA 0.230 4.969 4.740 -0.002 0.000 0.178 169 N C 0.982 176.480 175.510 -0.020 0.000 1.076 169 N CA 1.043 54.089 53.050 -0.006 0.000 0.889 169 N CB 1.184 39.654 38.487 -0.028 0.000 1.040 169 N HN 0.572 nan 8.380 nan 0.000 0.463 170 G N 0.567 109.361 108.800 -0.010 0.000 2.527 170 G HA2 -0.159 3.799 3.960 -0.002 0.000 0.227 170 G HA3 -0.159 3.799 3.960 -0.002 0.000 0.227 170 G C -0.517 174.400 174.900 0.029 0.000 1.291 170 G CA 0.066 45.184 45.100 0.030 0.000 0.904 170 G HN 0.517 nan 8.290 nan 0.000 0.577 171 S N -2.189 113.559 115.700 0.080 0.000 2.627 171 S HA 0.734 5.203 4.470 -0.002 0.000 0.268 171 S C -1.018 173.643 174.600 0.102 0.000 1.130 171 S CA 0.753 58.992 58.200 0.064 0.000 0.819 171 S CB 1.139 64.360 63.200 0.035 0.000 1.100 171 S HN 1.959 nan 8.310 nan 0.000 0.465 172 S N 0.256 115.999 115.700 0.073 0.000 2.536 172 S HA 0.745 5.214 4.470 -0.002 0.000 0.271 172 S C -0.389 174.228 174.600 0.028 0.000 1.134 172 S CA -0.473 57.760 58.200 0.055 0.000 0.897 172 S CB 1.723 64.959 63.200 0.060 0.000 1.094 172 S HN 1.092 nan 8.310 nan 0.000 0.473 173 G N 1.676 110.477 108.800 0.002 0.000 2.417 173 G HA2 0.686 4.645 3.960 -0.002 0.000 0.320 173 G HA3 0.686 4.645 3.960 -0.002 0.000 0.320 173 G C -0.445 174.443 174.900 -0.019 0.000 1.204 173 G CA -0.592 44.504 45.100 -0.007 0.000 0.923 173 G HN 0.619 nan 8.290 nan 0.000 0.466 180 T N 0.044 114.584 114.554 -0.023 0.000 2.912 180 T HA 0.665 5.014 4.350 -0.002 0.000 0.299 180 T C -1.523 173.167 174.700 -0.017 0.000 1.052 180 T CA -0.448 61.643 62.100 -0.015 0.000 0.996 180 T CB 1.275 70.144 68.868 0.002 0.000 1.070 180 T HN 1.105 nan 8.240 nan 0.000 0.465 181 N N 4.004 122.694 118.700 -0.017 0.000 2.607 181 N HA 0.430 5.169 4.740 -0.002 0.000 0.271 181 N C -1.408 174.168 175.510 0.109 0.000 1.142 181 N CA -0.454 52.587 53.050 -0.015 0.000 0.810 181 N CB 0.472 38.833 38.487 -0.210 0.000 1.306 181 N HN 0.634 nan 8.380 nan 0.000 0.536 182 I N 3.371 124.053 120.570 0.187 0.000 2.378 182 I HA 0.487 4.656 4.170 -0.002 0.000 0.291 182 I C -2.135 174.154 176.117 0.287 0.000 0.992 182 I CA -2.182 59.258 61.300 0.232 0.000 1.154 182 I CB 2.069 40.157 38.000 0.147 0.000 1.315 182 I HN 0.268 nan 8.210 nan 0.000 0.448 183 P HA 0.349 nan 4.420 nan 0.000 0.281 183 P C -2.591 174.537 177.300 -0.287 0.000 1.249 183 P CA -1.823 61.273 63.100 -0.006 0.000 0.810 183 P CB 0.097 31.710 31.700 -0.144 0.000 1.008 184 P HA 0.211 nan 4.420 nan 0.000 0.272 184 P C -0.846 176.118 177.300 -0.560 0.000 1.240 184 P CA 0.324 63.244 63.100 -0.299 0.000 0.791 184 P CB 0.311 31.869 31.700 -0.236 0.000 0.978 185 H N -1.080 117.947 119.070 -0.071 0.000 2.895 185 H HA 0.309 4.863 4.556 -0.003 0.000 0.373 185 H C 0.015 175.346 175.328 0.005 0.000 1.174 185 H CA -0.832 55.166 56.048 -0.082 0.000 1.144 185 H CB 1.083 30.790 29.762 -0.091 0.000 1.793 185 H HN 0.276 nan 8.280 nan 0.000 0.551 186 N N 1.813 120.591 118.700 0.129 0.000 2.454 186 N HA -0.079 4.659 4.740 -0.002 0.000 0.260 186 N C 0.832 176.368 175.510 0.043 0.000 1.218 186 N CA 0.071 53.211 53.050 0.150 0.000 0.904 186 N CB 0.877 39.412 38.487 0.080 0.000 1.065 186 N HN 0.581 nan 8.380 nan 0.000 0.462 187 L N 4.578 125.775 121.223 -0.044 0.000 2.046 187 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 187 L C 2.342 179.147 176.870 -0.108 0.000 1.077 187 L CA 2.237 56.929 54.840 -0.246 0.000 0.747 187 L CB -1.160 40.599 42.059 -0.501 0.000 0.896 187 L HN 0.845 nan 8.230 nan 0.000 0.432 188 T N -3.166 111.374 114.554 -0.024 0.000 2.652 188 T HA -0.232 4.117 4.350 -0.002 0.000 0.267 188 T C 1.688 176.381 174.700 -0.013 0.000 1.039 188 T CA 1.541 63.638 62.100 -0.006 0.000 1.153 188 T CB -0.762 68.120 68.868 0.024 0.000 0.863 188 T HN 0.506 nan 8.240 nan 0.000 0.428 189 E N 0.820 121.017 120.200 -0.005 0.000 2.049 189 E HA -0.107 4.241 4.350 -0.002 0.000 0.198 189 E C 2.486 179.057 176.600 -0.049 0.000 1.007 189 E CA 1.458 57.855 56.400 -0.004 0.000 0.809 189 E CB -0.478 29.217 29.700 -0.008 0.000 0.749 189 E HN 0.354 nan 8.360 nan 0.000 0.450 190 V N 1.751 121.607 119.914 -0.097 0.000 2.343 190 V HA -0.249 3.870 4.120 -0.002 0.000 0.247 190 V C 2.294 178.305 176.094 -0.139 0.000 1.051 190 V CA 1.197 63.403 62.300 -0.158 0.000 1.036 190 V CB -0.412 31.287 31.823 -0.208 0.000 0.654 190 V HN 0.290 nan 8.190 nan 0.000 0.451 191 I N 0.715 121.219 120.570 -0.110 0.000 2.208 191 I HA -0.215 3.954 4.170 -0.002 0.000 0.245 191 I C 2.335 178.409 176.117 -0.073 0.000 1.097 191 I CA 1.588 62.847 61.300 -0.068 0.000 1.363 191 I CB -1.525 36.450 38.000 -0.043 0.000 1.051 191 I HN 0.402 nan 8.210 nan 0.000 0.413 192 N N 1.448 120.095 118.700 -0.089 0.000 2.006 192 N HA -0.153 4.585 4.740 -0.002 0.000 0.196 192 N C 2.036 177.334 175.510 -0.352 0.000 1.057 192 N CA 1.871 54.821 53.050 -0.166 0.000 0.853 192 N CB -1.126 37.332 38.487 -0.049 0.000 1.051 192 N HN 0.394 nan 8.380 nan 0.000 0.423 193 G N 0.608 109.220 108.800 -0.313 0.000 2.545 193 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.222 193 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.222 193 G C 1.875 176.679 174.900 -0.160 0.000 1.126 193 G CA 1.319 46.251 45.100 -0.281 0.000 0.754 193 G HN 0.402 nan 8.290 nan 0.000 0.583 194 C N -0.036 119.205 119.300 -0.098 0.000 2.453 194 C HA 0.114 4.573 4.460 -0.002 0.000 0.277 194 C C 2.898 177.913 174.990 0.042 0.000 1.262 194 C CA 0.569 59.594 59.018 0.013 0.000 1.718 194 C CB -1.074 26.715 27.740 0.082 0.000 2.031 194 C HN 0.452 nan 8.230 nan 0.000 0.480 195 L N 1.070 122.272 121.223 -0.036 0.000 2.131 195 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 195 L C 2.820 179.651 176.870 -0.066 0.000 1.092 195 L CA 1.442 56.258 54.840 -0.040 0.000 0.759 195 L CB -0.658 41.363 42.059 -0.062 0.000 0.903 195 L HN 0.351 nan 8.230 nan 0.000 0.435 196 A N -0.647 122.081 122.820 -0.152 0.000 1.930 196 A HA -0.267 4.051 4.320 -0.002 0.000 0.217 196 A C 2.174 179.746 177.584 -0.019 0.000 1.175 196 A CA 1.272 53.229 52.037 -0.134 0.000 0.627 196 A CB -0.783 18.041 19.000 -0.293 0.000 0.815 196 A HN 0.504 nan 8.150 nan 0.000 0.443 197 Y N 0.311 120.556 120.300 -0.093 0.000 2.421 197 Y HA -0.058 4.491 4.550 -0.002 0.000 0.292 197 Y C 1.758 177.634 175.900 -0.040 0.000 1.136 197 Y CA 1.325 59.394 58.100 -0.052 0.000 1.255 197 Y CB -0.145 38.289 38.460 -0.043 0.000 0.991 197 Y HN 0.270 nan 8.280 nan 0.000 0.552 198 I N -0.208 120.363 120.570 0.001 0.000 2.406 198 I HA -0.211 3.957 4.170 -0.002 0.000 0.249 198 I C 1.611 177.656 176.117 -0.121 0.000 1.122 198 I CA 1.231 62.494 61.300 -0.062 0.000 1.431 198 I CB -0.281 37.728 38.000 0.016 0.000 1.087 198 I HN 0.139 nan 8.210 nan 0.000 0.424 199 D N 0.280 120.624 120.400 -0.093 0.000 2.123 199 D HA -0.093 4.545 4.640 -0.002 0.000 0.200 199 D C 0.478 176.715 176.300 -0.107 0.000 0.976 199 D CA 1.289 55.241 54.000 -0.080 0.000 0.831 199 D CB -0.056 40.716 40.800 -0.047 0.000 0.974 199 D HN 0.187 nan 8.370 nan 0.000 0.469 200 D N -0.574 119.746 120.400 -0.134 0.000 2.473 200 D HA 0.079 4.718 4.640 -0.002 0.000 0.253 200 D C 0.279 176.428 176.300 -0.251 0.000 1.233 200 D CA -0.294 53.619 54.000 -0.145 0.000 0.908 200 D CB 1.257 42.012 40.800 -0.075 0.000 1.170 200 D HN -0.180 nan 8.370 nan 0.000 0.558 201 E N 2.071 122.074 120.200 -0.329 0.000 2.333 201 E HA -0.141 4.207 4.350 -0.002 0.000 0.198 201 E C 0.229 176.706 176.600 -0.205 0.000 1.007 201 E CA 0.805 56.912 56.400 -0.488 0.000 0.845 201 E CB 0.375 29.862 29.700 -0.355 0.000 0.766 201 E HN 0.454 nan 8.360 nan 0.000 0.507 202 D N 0.209 120.545 120.400 -0.107 0.000 2.349 202 D HA 0.058 4.697 4.640 -0.002 0.000 0.214 202 D C 0.676 176.977 176.300 0.001 0.000 1.063 202 D CA -0.148 53.835 54.000 -0.029 0.000 0.847 202 D CB 0.151 40.936 40.800 -0.026 0.000 0.933 202 D HN 0.274 nan 8.370 nan 0.000 0.513 203 I N 1.840 122.409 120.570 -0.001 0.000 2.993 203 I HA -0.149 4.020 4.170 -0.002 0.000 0.301 203 I C 0.825 176.970 176.117 0.047 0.000 1.229 203 I CA 0.244 61.561 61.300 0.028 0.000 1.435 203 I CB 0.578 38.603 38.000 0.042 0.000 1.328 203 I HN -0.042 nan 8.210 nan 0.000 0.584 204 S N 6.982 122.706 115.700 0.040 0.000 2.669 204 S HA 0.294 4.763 4.470 -0.002 0.000 0.270 204 S C 1.201 175.824 174.600 0.039 0.000 1.225 204 S CA -0.913 57.310 58.200 0.039 0.000 0.991 204 S CB 1.440 64.658 63.200 0.030 0.000 0.987 204 S HN 0.574 nan 8.310 nan 0.000 0.552 205 I N 0.711 121.304 120.570 0.038 0.000 2.454 205 I HA -0.104 4.064 4.170 -0.002 0.000 0.254 205 I C 2.458 178.591 176.117 0.027 0.000 1.156 205 I CA 1.538 62.858 61.300 0.033 0.000 1.433 205 I CB -1.370 36.665 38.000 0.058 0.000 1.082 205 I HN 0.909 nan 8.210 nan 0.000 0.432 206 E N 0.822 121.040 120.200 0.030 0.000 2.299 206 E HA -0.074 4.274 4.350 -0.002 0.000 0.193 206 E C 2.262 178.869 176.600 0.012 0.000 0.998 206 E CA 0.750 57.164 56.400 0.022 0.000 0.851 206 E CB 0.040 29.753 29.700 0.022 0.000 0.795 206 E HN 0.438 nan 8.360 nan 0.000 0.492 207 G N 1.163 109.978 108.800 0.026 0.000 2.430 207 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.216 207 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.216 207 G C 0.960 175.914 174.900 0.091 0.000 1.146 207 G CA 0.022 45.148 45.100 0.043 0.000 0.793 207 G HN 0.064 nan 8.290 nan 0.000 0.537 211 H N -0.360 118.672 119.070 -0.064 0.000 2.594 211 H HA 0.402 4.956 4.556 -0.002 0.000 0.274 211 H C 0.522 175.796 175.328 -0.091 0.000 0.982 211 H CA 0.520 56.528 56.048 -0.067 0.000 1.228 211 H CB 1.018 30.740 29.762 -0.066 0.000 1.447 211 H HN -0.034 nan 8.280 nan 0.000 0.485 212 I N 2.825 123.384 120.570 -0.019 0.000 2.395 212 I HA 0.169 4.337 4.170 -0.002 0.000 0.282 212 I C -1.857 174.188 176.117 -0.120 0.000 1.107 212 I CA -1.520 59.702 61.300 -0.130 0.000 1.210 212 I CB 1.645 39.454 38.000 -0.319 0.000 1.456 212 I HN 0.044 nan 8.210 nan 0.000 0.504 213 P HA -0.001 nan 4.420 nan 0.000 0.217 213 P C 0.789 178.171 177.300 0.137 0.000 1.150 213 P CA 0.675 63.792 63.100 0.029 0.000 0.832 213 P CB 0.383 32.090 31.700 0.011 0.000 0.787 214 G N -2.807 106.081 108.800 0.147 0.000 2.427 214 G HA2 0.384 4.343 3.960 -0.002 0.000 0.306 214 G HA3 0.384 4.343 3.960 -0.002 0.000 0.306 214 G C -3.320 171.710 174.900 0.216 0.000 1.280 214 G CA -0.795 44.467 45.100 0.270 0.000 0.837 214 G HN -0.307 nan 8.290 nan 0.000 0.482 215 P HA 0.335 nan 4.420 nan 0.000 0.272 215 P C -1.109 175.823 177.300 -0.613 0.000 1.230 215 P CA 0.182 62.980 63.100 -0.503 0.000 0.788 215 P CB 0.887 32.061 31.700 -0.877 0.000 0.949 216 D N 1.423 121.433 120.400 -0.649 0.000 2.363 216 D HA 0.269 4.907 4.640 -0.002 0.000 0.258 216 D C -1.021 175.015 176.300 -0.440 0.000 1.259 216 D CA -0.454 53.270 54.000 -0.460 0.000 0.921 216 D CB -0.285 40.411 40.800 -0.173 0.000 1.201 216 D HN -0.047 nan 8.370 nan 0.000 0.524 217 F N 2.544 122.324 119.950 -0.283 0.000 2.506 217 F HA 0.240 4.765 4.527 -0.003 0.000 0.351 217 F C -0.791 174.875 175.800 -0.224 0.000 1.136 217 F CA -1.988 55.787 58.000 -0.375 0.000 1.298 217 F CB 0.058 38.850 39.000 -0.347 0.000 1.145 217 F HN 0.199 nan 8.300 nan 0.000 0.593 218 P HA -0.139 nan 4.420 nan 0.000 0.213 218 P C 0.405 177.746 177.300 0.068 0.000 1.170 218 P CA 1.602 64.692 63.100 -0.016 0.000 0.902 218 P CB -0.555 31.158 31.700 0.021 0.000 0.789 219 T N -1.395 113.260 114.554 0.168 0.000 2.848 219 T HA 0.517 4.866 4.350 -0.002 0.000 0.283 219 T C 0.496 175.294 174.700 0.164 0.000 0.919 219 T CA -0.727 61.473 62.100 0.166 0.000 1.071 219 T CB -0.488 68.495 68.868 0.191 0.000 0.912 219 T HN 0.248 nan 8.240 nan 0.000 0.570 220 A N 3.341 126.227 122.820 0.111 0.000 2.531 220 A HA 0.627 4.945 4.320 -0.002 0.000 0.236 220 A C 0.770 178.428 177.584 0.123 0.000 1.062 220 A CA 0.030 52.126 52.037 0.099 0.000 0.760 220 A CB -0.401 18.634 19.000 0.059 0.000 0.995 220 A HN 1.733 nan 8.150 nan 0.000 0.501 221 A N 1.469 124.368 122.820 0.132 0.000 2.506 221 A HA 0.700 5.019 4.320 -0.002 0.000 0.305 221 A C -0.992 176.652 177.584 0.099 0.000 1.166 221 A CA -0.594 51.520 52.037 0.128 0.000 0.638 221 A CB 0.401 19.504 19.000 0.172 0.000 1.336 221 A HN 0.809 nan 8.150 nan 0.000 0.493 222 I N 1.189 121.811 120.570 0.087 0.000 2.339 222 I HA 0.361 4.530 4.170 -0.002 0.000 0.290 222 I C -0.894 175.259 176.117 0.060 0.000 0.994 222 I CA -0.213 61.118 61.300 0.053 0.000 1.191 222 I CB 1.295 39.310 38.000 0.026 0.000 1.343 222 I HN 0.382 nan 8.210 nan 0.000 0.458 223 I N 6.335 126.935 120.570 0.050 0.000 2.297 223 I HA 0.200 4.369 4.170 -0.002 0.000 0.291 223 I C 0.948 177.091 176.117 0.044 0.000 1.033 223 I CA -0.310 61.031 61.300 0.067 0.000 1.253 223 I CB 0.632 38.656 38.000 0.039 0.000 1.396 223 I HN 0.607 nan 8.210 nan 0.000 0.476 224 N N 4.517 123.248 118.700 0.052 0.000 2.220 224 N HA 0.005 4.744 4.740 -0.002 0.000 0.182 224 N C 0.916 176.450 175.510 0.040 0.000 1.023 224 N CA 0.467 53.520 53.050 0.005 0.000 0.856 224 N CB 0.238 38.672 38.487 -0.089 0.000 0.997 224 N HN 0.702 nan 8.380 nan 0.000 0.429 225 G N 0.198 109.069 108.800 0.118 0.000 2.338 225 G HA2 0.282 4.241 3.960 -0.002 0.000 0.298 225 G HA3 0.282 4.241 3.960 -0.002 0.000 0.298 225 G C 0.536 175.483 174.900 0.078 0.000 1.140 225 G CA -0.397 44.775 45.100 0.120 0.000 0.860 225 G HN 0.151 nan 8.290 nan 0.000 0.470 226 R N 1.413 121.945 120.500 0.053 0.000 2.308 226 R HA 0.154 4.493 4.340 -0.002 0.000 0.202 226 R C 2.134 178.453 176.300 0.033 0.000 0.898 226 R CA -0.232 55.893 56.100 0.040 0.000 1.046 226 R CB 0.046 30.367 30.300 0.036 0.000 1.026 226 R HN 0.593 nan 8.270 nan 0.000 0.512 227 R N -0.176 120.344 120.500 0.034 0.000 2.073 227 R HA -0.037 4.301 4.340 -0.002 0.000 0.229 227 R C 1.888 178.188 176.300 0.000 0.000 1.120 227 R CA 1.653 57.767 56.100 0.023 0.000 0.967 227 R CB -0.442 29.875 30.300 0.028 0.000 0.862 227 R HN 0.294 nan 8.270 nan 0.000 0.436 228 G N 2.181 110.979 108.800 -0.004 0.000 2.440 228 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.218 228 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.218 228 G C 1.517 176.361 174.900 -0.093 0.000 1.154 228 G CA 1.168 46.245 45.100 -0.038 0.000 0.767 228 G HN 0.533 nan 8.290 nan 0.000 0.552 229 I N -1.894 118.610 120.570 -0.110 0.000 2.353 229 I HA 0.018 4.186 4.170 -0.002 0.000 0.248 229 I C 2.342 178.269 176.117 -0.318 0.000 1.119 229 I CA 1.878 63.003 61.300 -0.293 0.000 1.417 229 I CB -0.345 37.549 38.000 -0.177 0.000 1.078 229 I HN 0.096 nan 8.210 nan 0.000 0.421 230 E N 2.088 122.258 120.200 -0.050 0.000 2.110 230 E HA -0.322 4.027 4.350 -0.002 0.000 0.193 230 E C 2.027 178.639 176.600 0.020 0.000 0.988 230 E CA 1.883 58.319 56.400 0.061 0.000 0.804 230 E CB -0.163 29.577 29.700 0.066 0.000 0.745 230 E HN 0.746 nan 8.360 nan 0.000 0.458 231 E N -0.328 119.855 120.200 -0.027 0.000 2.106 231 E HA -0.124 4.225 4.350 -0.002 0.000 0.192 231 E C 1.881 178.458 176.600 -0.039 0.000 0.984 231 E CA 0.964 57.351 56.400 -0.021 0.000 0.806 231 E CB -0.067 29.618 29.700 -0.025 0.000 0.750 231 E HN 0.300 nan 8.360 nan 0.000 0.458 232 A N -0.075 122.673 122.820 -0.120 0.000 1.930 232 A HA -0.103 4.215 4.320 -0.002 0.000 0.215 232 A C 1.580 179.123 177.584 -0.069 0.000 1.176 232 A CA 0.750 52.707 52.037 -0.133 0.000 0.632 232 A CB -0.543 18.329 19.000 -0.213 0.000 0.819 232 A HN 0.338 nan 8.150 nan 0.000 0.445 233 Y N -0.323 119.993 120.300 0.026 0.000 2.509 233 Y HA 0.004 4.552 4.550 -0.003 0.000 0.293 233 Y C 2.377 178.279 175.900 0.004 0.000 1.133 233 Y CA 1.020 59.124 58.100 0.008 0.000 1.283 233 Y CB -0.364 38.095 38.460 -0.002 0.000 1.001 233 Y HN 0.385 nan 8.280 nan 0.000 0.555 234 R N -0.213 120.367 120.500 0.134 0.000 2.123 234 R HA -0.033 4.306 4.340 -0.002 0.000 0.209 234 R C 1.639 177.972 176.300 0.055 0.000 1.078 234 R CA 1.578 57.730 56.100 0.085 0.000 1.028 234 R CB -0.028 30.311 30.300 0.066 0.000 0.939 234 R HN 0.316 nan 8.270 nan 0.000 0.463 235 T N -3.875 110.701 114.554 0.038 0.000 3.044 235 T HA 0.280 4.629 4.350 -0.002 0.000 0.260 235 T C 1.180 175.893 174.700 0.022 0.000 1.019 235 T CA 0.395 62.510 62.100 0.025 0.000 0.921 235 T CB 1.082 69.957 68.868 0.013 0.000 1.053 235 T HN 0.411 nan 8.240 nan 0.000 0.533 236 G N 1.817 110.636 108.800 0.031 0.000 2.245 236 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.264 236 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.264 236 G C 0.140 175.047 174.900 0.011 0.000 0.985 236 G CA 0.188 45.306 45.100 0.030 0.000 0.625 236 G HN 0.729 nan 8.290 nan 0.000 0.536 237 R N -0.313 120.184 120.500 -0.004 0.000 2.686 237 R HA 0.663 5.002 4.340 -0.002 0.000 0.286 237 R C 0.100 176.379 176.300 -0.034 0.000 0.969 237 R CA -0.089 55.999 56.100 -0.019 0.000 0.898 237 R CB 2.176 32.465 30.300 -0.019 0.000 1.183 237 R HN 0.862 nan 8.270 nan 0.000 0.456 238 G N 1.059 109.832 108.800 -0.045 0.000 2.368 238 G HA2 0.277 4.236 3.960 -0.002 0.000 0.293 238 G HA3 0.277 4.236 3.960 -0.002 0.000 0.293 238 G C -1.953 172.911 174.900 -0.059 0.000 1.467 238 G CA -0.779 44.288 45.100 -0.055 0.000 0.804 238 G HN 0.380 nan 8.290 nan 0.000 0.535 239 K N 0.128 120.484 120.400 -0.073 0.000 2.502 239 K HA 0.679 4.998 4.320 -0.002 0.000 0.254 239 K C -1.317 175.214 176.600 -0.116 0.000 0.947 239 K CA -0.678 55.549 56.287 -0.101 0.000 0.834 239 K CB 2.194 34.608 32.500 -0.145 0.000 1.112 239 K HN 0.551 nan 8.250 nan 0.000 0.427 240 V N 4.830 124.715 119.914 -0.047 0.000 2.881 240 V HA 0.498 4.617 4.120 -0.002 0.000 0.316 240 V C -1.444 174.634 176.094 -0.028 0.000 1.070 240 V CA -0.622 61.675 62.300 -0.005 0.000 0.976 240 V CB 1.353 33.233 31.823 0.096 0.000 1.038 240 V HN 0.728 nan 8.190 nan 0.000 0.446 241 Y N 4.900 125.247 120.300 0.079 0.000 2.330 241 Y HA 0.626 5.175 4.550 -0.002 0.000 0.336 241 Y C 0.198 176.145 175.900 0.079 0.000 1.036 241 Y CA -0.840 57.297 58.100 0.062 0.000 1.125 241 Y CB 1.484 39.952 38.460 0.014 0.000 1.194 241 Y HN 0.314 nan 8.280 nan 0.000 0.469 242 I N 4.382 125.123 120.570 0.284 0.000 2.498 242 I HA 0.487 4.656 4.170 -0.002 0.000 0.290 242 I C -0.404 175.790 176.117 0.128 0.000 1.032 242 I CA -0.993 60.427 61.300 0.200 0.000 1.073 242 I CB 1.927 40.044 38.000 0.194 0.000 1.251 242 I HN 0.557 nan 8.210 nan 0.000 0.426 243 R N 3.090 123.631 120.500 0.069 0.000 2.744 243 R HA 0.802 5.141 4.340 -0.002 0.000 0.279 243 R C -0.723 175.620 176.300 0.072 0.000 0.977 243 R CA -0.601 55.499 56.100 0.001 0.000 0.906 243 R CB 2.520 32.698 30.300 -0.203 0.000 1.197 243 R HN 0.792 nan 8.270 nan 0.000 0.463 244 A N 2.785 125.698 122.820 0.155 0.000 2.425 244 A HA 0.177 4.496 4.320 -0.002 0.000 0.249 244 A C -0.078 177.593 177.584 0.145 0.000 1.084 244 A CA -0.200 51.929 52.037 0.153 0.000 0.781 244 A CB 0.296 19.390 19.000 0.157 0.000 1.019 244 A HN 0.793 nan 8.150 nan 0.000 0.490 245 R N 1.941 122.496 120.500 0.090 0.000 2.419 245 R HA 0.440 4.778 4.340 -0.002 0.000 0.305 245 R C -0.287 176.001 176.300 -0.020 0.000 1.242 245 R CA 0.245 56.389 56.100 0.073 0.000 1.105 245 R CB -0.291 30.071 30.300 0.104 0.000 1.116 245 R HN 0.766 nan 8.270 nan 0.000 0.523 246 A N 4.228 127.052 122.820 0.007 0.000 2.330 246 A HA 0.387 4.706 4.320 -0.002 0.000 0.327 246 A C -0.809 176.736 177.584 -0.065 0.000 1.155 246 A CA -0.799 51.177 52.037 -0.101 0.000 0.803 246 A CB 0.959 19.915 19.000 -0.074 0.000 1.208 246 A HN 0.841 nan 8.150 nan 0.000 0.477 247 E N 0.827 120.953 120.200 -0.123 0.000 2.266 247 E HA 0.600 4.949 4.350 -0.002 0.000 0.268 247 E C -0.679 175.907 176.600 -0.024 0.000 0.879 247 E CA -0.960 55.431 56.400 -0.016 0.000 0.762 247 E CB 1.829 31.582 29.700 0.088 0.000 1.199 247 E HN 0.663 nan 8.360 nan 0.000 0.422 248 V N -0.075 119.837 119.914 -0.003 0.000 2.607 248 V HA 0.596 4.715 4.120 -0.002 0.000 0.289 248 V C -0.330 175.770 176.094 0.009 0.000 1.053 248 V CA -0.480 61.816 62.300 -0.008 0.000 0.996 248 V CB 1.143 32.961 31.823 -0.008 0.000 0.995 248 V HN 0.876 nan 8.190 nan 0.000 0.476 249 E N 2.955 123.157 120.200 0.004 0.000 2.317 249 E HA 0.661 5.009 4.350 -0.002 0.000 0.270 249 E C -1.567 175.037 176.600 0.006 0.000 0.885 249 E CA -0.690 55.718 56.400 0.013 0.000 0.760 249 E CB 2.384 32.097 29.700 0.022 0.000 1.227 249 E HN 0.714 nan 8.360 nan 0.000 0.434 250 V N 4.464 124.383 119.914 0.008 0.000 2.370 250 V HA 0.625 4.743 4.120 -0.002 0.000 0.283 250 V C -0.319 175.777 176.094 0.004 0.000 1.023 250 V CA -0.014 62.288 62.300 0.004 0.000 0.857 250 V CB 1.036 32.862 31.823 0.004 0.000 0.985 250 V HN 0.911 nan 8.190 nan 0.000 0.443 257 E N 1.338 121.532 120.200 -0.010 0.000 2.199 257 E HA 0.507 4.855 4.350 -0.002 0.000 0.269 257 E C -1.365 175.226 176.600 -0.016 0.000 0.899 257 E CA -0.415 55.978 56.400 -0.011 0.000 0.772 257 E CB 2.590 32.282 29.700 -0.013 0.000 1.155 257 E HN 0.169 nan 8.360 nan 0.000 0.408 258 T N 2.495 117.039 114.554 -0.016 0.000 2.952 258 T HA 0.372 4.721 4.350 -0.002 0.000 0.305 258 T C -0.516 174.166 174.700 -0.030 0.000 1.064 258 T CA -0.725 61.362 62.100 -0.022 0.000 1.008 258 T CB 0.897 69.756 68.868 -0.014 0.000 1.078 258 T HN 0.240 nan 8.240 nan 0.000 0.459 259 I N 3.340 123.882 120.570 -0.048 0.000 2.353 259 I HA 0.481 4.649 4.170 -0.002 0.000 0.293 259 I C -0.136 175.933 176.117 -0.079 0.000 0.992 259 I CA -0.792 60.466 61.300 -0.071 0.000 1.268 259 I CB 0.889 38.831 38.000 -0.097 0.000 1.387 259 I HN 0.614 nan 8.210 nan 0.000 0.478 260 I N 6.233 126.737 120.570 -0.110 0.000 2.439 260 I HA 0.292 4.460 4.170 -0.002 0.000 0.285 260 I C -0.465 175.443 176.117 -0.349 0.000 1.021 260 I CA -0.779 60.437 61.300 -0.142 0.000 1.091 260 I CB 2.112 40.091 38.000 -0.035 0.000 1.242 260 I HN 0.137 nan 8.210 nan 0.000 0.439 261 V N 5.786 125.551 119.914 -0.248 0.000 2.385 261 V HA 0.180 4.299 4.120 -0.002 0.000 0.269 261 V C 0.823 176.803 176.094 -0.189 0.000 1.043 261 V CA -0.413 61.733 62.300 -0.257 0.000 0.906 261 V CB 0.591 32.349 31.823 -0.108 0.000 0.995 261 V HN 0.671 nan 8.190 nan 0.000 0.467 262 H N 3.148 122.231 119.070 0.022 0.000 2.486 262 H HA 0.201 4.755 4.556 -0.002 0.000 0.287 262 H C 0.518 175.862 175.328 0.027 0.000 1.010 262 H CA 0.550 56.611 56.048 0.021 0.000 1.324 262 H CB 0.682 30.457 29.762 0.022 0.000 1.446 262 H HN 0.793 nan 8.280 nan 0.000 0.537 263 E N 1.138 121.410 120.200 0.119 0.000 2.343 263 E HA 0.498 4.846 4.350 -0.002 0.000 0.278 263 E C -0.730 175.913 176.600 0.070 0.000 0.910 263 E CA -0.784 55.672 56.400 0.092 0.000 0.757 263 E CB 2.685 32.449 29.700 0.107 0.000 1.218 263 E HN 0.163 nan 8.360 nan 0.000 0.435 264 I N -2.648 117.960 120.570 0.062 0.000 2.910 264 I HA 0.611 4.780 4.170 -0.002 0.000 0.310 264 I C -2.602 173.554 176.117 0.064 0.000 1.043 264 I CA -3.190 58.143 61.300 0.055 0.000 1.053 264 I CB 1.625 39.639 38.000 0.025 0.000 1.242 264 I HN 0.212 nan 8.210 nan 0.000 0.452 265 P HA -0.088 nan 4.420 nan 0.000 0.265 265 P C -0.984 176.304 177.300 -0.019 0.000 1.187 265 P CA 0.434 63.553 63.100 0.032 0.000 0.766 265 P CB 0.108 31.827 31.700 0.031 0.000 0.820 266 Y N 2.938 123.060 120.300 -0.297 0.000 2.597 266 Y HA -0.078 4.470 4.550 -0.003 0.000 0.336 266 Y C 1.320 177.085 175.900 -0.225 0.000 1.216 266 Y CA 0.788 58.661 58.100 -0.378 0.000 1.463 266 Y CB 0.044 37.909 38.460 -0.992 0.000 1.303 266 Y HN 0.540 nan 8.280 nan 0.000 0.576 267 Q N 1.369 120.679 119.800 -0.817 0.000 2.478 267 Q HA -0.147 4.192 4.340 -0.002 0.000 0.286 267 Q C -1.468 174.381 176.000 -0.253 0.000 1.299 267 Q CA 0.634 56.081 55.803 -0.593 0.000 0.826 267 Q CB -1.691 26.676 28.738 -0.617 0.000 1.199 267 Q HN 0.400 nan 8.270 nan 0.000 0.451 268 V N 1.337 121.150 119.914 -0.169 0.000 2.444 268 V HA 0.278 4.397 4.120 -0.002 0.000 0.294 268 V C 0.187 176.229 176.094 -0.087 0.000 1.022 268 V CA -0.891 61.351 62.300 -0.097 0.000 0.850 268 V CB 1.819 33.608 31.823 -0.057 0.000 0.992 268 V HN 0.250 nan 8.190 nan 0.000 0.426 269 N N 4.130 122.783 118.700 -0.078 0.000 2.416 269 N HA 0.079 4.818 4.740 -0.002 0.000 0.265 269 N C 0.989 176.456 175.510 -0.071 0.000 1.195 269 N CA 0.239 53.240 53.050 -0.080 0.000 0.943 269 N CB 0.995 39.444 38.487 -0.063 0.000 1.115 269 N HN 0.747 nan 8.380 nan 0.000 0.481 270 K N 3.517 123.865 120.400 -0.088 0.000 2.097 270 K HA -0.109 4.209 4.320 -0.002 0.000 0.206 270 K C 1.498 178.063 176.600 -0.058 0.000 1.049 270 K CA 1.328 57.573 56.287 -0.070 0.000 0.933 270 K CB 0.020 32.470 32.500 -0.083 0.000 0.717 270 K HN 0.587 nan 8.250 nan 0.000 0.442 271 A N 1.394 124.177 122.820 -0.063 0.000 1.873 271 A HA -0.126 4.193 4.320 -0.002 0.000 0.215 271 A C 2.042 179.602 177.584 -0.039 0.000 1.186 271 A CA 1.322 53.330 52.037 -0.049 0.000 0.616 271 A CB -0.411 18.560 19.000 -0.048 0.000 0.823 271 A HN 0.315 nan 8.150 nan 0.000 0.442 272 R N -1.038 119.439 120.500 -0.038 0.000 2.148 272 R HA -0.056 4.283 4.340 -0.002 0.000 0.227 272 R C 2.012 178.295 176.300 -0.028 0.000 1.103 272 R CA 1.087 57.169 56.100 -0.031 0.000 0.983 272 R CB -0.484 29.798 30.300 -0.030 0.000 0.874 272 R HN 0.479 nan 8.270 nan 0.000 0.451 273 L N 1.205 122.409 121.223 -0.032 0.000 2.012 273 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 273 L C 1.914 178.767 176.870 -0.028 0.000 1.073 273 L CA 1.739 56.562 54.840 -0.027 0.000 0.748 273 L CB -0.415 41.627 42.059 -0.029 0.000 0.891 273 L HN 0.063 nan 8.230 nan 0.000 0.431 274 I N -0.045 120.506 120.570 -0.032 0.000 2.127 274 I HA -0.287 3.882 4.170 -0.002 0.000 0.241 274 I C 2.542 178.643 176.117 -0.027 0.000 1.075 274 I CA 1.479 62.760 61.300 -0.031 0.000 1.334 274 I CB -1.366 36.615 38.000 -0.031 0.000 1.040 274 I HN 0.424 nan 8.210 nan 0.000 0.405 275 E N 0.578 120.763 120.200 -0.025 0.000 2.097 275 E HA -0.284 4.065 4.350 -0.002 0.000 0.196 275 E C 2.207 178.795 176.600 -0.020 0.000 1.000 275 E CA 1.428 57.816 56.400 -0.021 0.000 0.804 275 E CB -0.144 29.544 29.700 -0.019 0.000 0.740 275 E HN 0.417 nan 8.360 nan 0.000 0.454 276 K N 0.630 121.018 120.400 -0.020 0.000 2.002 276 K HA -0.165 4.154 4.320 -0.002 0.000 0.209 276 K C 2.107 178.695 176.600 -0.020 0.000 1.048 276 K CA 1.228 57.504 56.287 -0.018 0.000 0.930 276 K CB 0.020 32.510 32.500 -0.016 0.000 0.714 276 K HN 0.039 nan 8.250 nan 0.000 0.438 277 I N 1.133 121.688 120.570 -0.025 0.000 2.286 277 I HA -0.211 3.958 4.170 -0.002 0.000 0.248 277 I C 2.471 178.573 176.117 -0.026 0.000 1.115 277 I CA 1.373 62.656 61.300 -0.029 0.000 1.392 277 I CB -1.496 36.482 38.000 -0.038 0.000 1.065 277 I HN 0.212 nan 8.210 nan 0.000 0.418 278 A N 0.780 123.586 122.820 -0.024 0.000 1.930 278 A HA -0.177 4.141 4.320 -0.002 0.000 0.217 278 A C 2.257 179.830 177.584 -0.018 0.000 1.175 278 A CA 1.319 53.343 52.037 -0.021 0.000 0.627 278 A CB -0.520 18.469 19.000 -0.019 0.000 0.815 278 A HN 0.472 nan 8.150 nan 0.000 0.443 279 E N -0.082 120.108 120.200 -0.016 0.000 2.106 279 E HA -0.109 4.240 4.350 -0.002 0.000 0.192 279 E C 1.924 178.516 176.600 -0.013 0.000 0.984 279 E CA 0.973 57.365 56.400 -0.014 0.000 0.806 279 E CB -0.279 29.414 29.700 -0.012 0.000 0.750 279 E HN 0.619 nan 8.360 nan 0.000 0.458 280 L N 0.584 121.798 121.223 -0.015 0.000 2.046 280 L HA -0.170 4.168 4.340 -0.002 0.000 0.208 280 L C 2.442 179.303 176.870 -0.016 0.000 1.077 280 L CA 0.783 55.614 54.840 -0.015 0.000 0.747 280 L CB -0.390 41.658 42.059 -0.017 0.000 0.896 280 L HN 0.053 nan 8.230 nan 0.000 0.432 281 V N -0.179 119.725 119.914 -0.018 0.000 2.515 281 V HA -0.242 3.877 4.120 -0.002 0.000 0.250 281 V C 2.495 178.581 176.094 -0.014 0.000 1.058 281 V CA 1.577 63.866 62.300 -0.018 0.000 1.064 281 V CB -0.458 31.353 31.823 -0.020 0.000 0.675 281 V HN 0.364 nan 8.190 nan 0.000 0.461 282 K N 1.075 121.467 120.400 -0.013 0.000 2.002 282 K HA -0.183 4.136 4.320 -0.002 0.000 0.209 282 K C 2.006 178.600 176.600 -0.010 0.000 1.048 282 K CA 1.852 58.132 56.287 -0.011 0.000 0.930 282 K CB -0.269 32.224 32.500 -0.011 0.000 0.714 282 K HN 0.527 nan 8.250 nan 0.000 0.438 283 E N 0.313 120.507 120.200 -0.010 0.000 2.418 283 E HA -0.052 4.297 4.350 -0.002 0.000 0.197 283 E C -0.413 176.182 176.600 -0.008 0.000 1.026 283 E CA 0.403 56.798 56.400 -0.008 0.000 0.862 283 E CB 0.127 29.823 29.700 -0.007 0.000 0.799 283 E HN 0.229 nan 8.360 nan 0.000 0.518 284 K N -0.283 120.111 120.400 -0.010 0.000 3.161 284 K HA -0.237 4.082 4.320 -0.002 0.000 0.270 284 K C 0.570 177.164 176.600 -0.009 0.000 1.115 284 K CA 0.264 56.545 56.287 -0.010 0.000 0.789 284 K CB -1.082 31.413 32.500 -0.009 0.000 1.256 284 K HN 0.132 nan 8.250 nan 0.000 0.492 285 R N -0.018 120.476 120.500 -0.010 0.000 2.127 285 R HA 0.081 4.419 4.340 -0.002 0.000 0.217 285 R C 1.112 177.406 176.300 -0.010 0.000 1.074 285 R CA 0.793 56.889 56.100 -0.008 0.000 0.991 285 R CB 0.450 30.747 30.300 -0.006 0.000 0.895 285 R HN 0.155 nan 8.270 nan 0.000 0.450 286 V N 1.299 121.204 119.914 -0.015 0.000 2.769 286 V HA 0.282 4.401 4.120 -0.002 0.000 0.312 286 V C -0.998 175.084 176.094 -0.021 0.000 1.058 286 V CA -0.607 61.681 62.300 -0.020 0.000 0.952 286 V CB 2.044 33.850 31.823 -0.028 0.000 1.019 286 V HN 0.066 nan 8.190 nan 0.000 0.445 287 E N 2.917 123.103 120.200 -0.022 0.000 2.343 287 E HA 0.590 4.939 4.350 -0.002 0.000 0.270 287 E C 0.164 176.749 176.600 -0.025 0.000 0.895 287 E CA -0.085 56.303 56.400 -0.021 0.000 0.767 287 E CB 1.841 31.532 29.700 -0.016 0.000 1.248 287 E HN 1.287 nan 8.360 nan 0.000 0.440 288 G N 1.536 110.322 108.800 -0.023 0.000 2.167 288 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.194 288 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.194 288 G C -0.199 174.683 174.900 -0.029 0.000 1.027 288 G CA -0.229 44.856 45.100 -0.025 0.000 0.717 288 G HN 0.330 nan 8.290 nan 0.000 0.501 289 I N 1.185 121.738 120.570 -0.027 0.000 2.468 289 I HA 0.364 4.533 4.170 -0.002 0.000 0.285 289 I C 1.195 177.298 176.117 -0.024 0.000 1.039 289 I CA -0.224 61.058 61.300 -0.029 0.000 1.074 289 I CB 1.924 39.904 38.000 -0.035 0.000 1.228 289 I HN 0.179 nan 8.210 nan 0.000 0.436 290 S N 3.927 119.614 115.700 -0.022 0.000 2.502 290 S HA 0.392 4.860 4.470 -0.002 0.000 0.228 290 S C 0.695 175.284 174.600 -0.018 0.000 1.061 290 S CA 0.016 58.206 58.200 -0.018 0.000 0.935 290 S CB 0.628 63.819 63.200 -0.015 0.000 0.809 290 S HN 0.633 nan 8.310 nan 0.000 0.510 291 A N 1.148 123.956 122.820 -0.020 0.000 2.357 291 A HA 0.755 5.074 4.320 -0.002 0.000 0.295 291 A C -1.197 176.373 177.584 -0.023 0.000 1.121 291 A CA -0.545 51.481 52.037 -0.019 0.000 0.742 291 A CB 1.065 20.055 19.000 -0.016 0.000 1.181 291 A HN 0.522 nan 8.150 nan 0.000 0.454 292 L N 3.677 124.886 121.223 -0.023 0.000 2.316 292 L HA 0.709 5.047 4.340 -0.002 0.000 0.280 292 L C -0.418 176.438 176.870 -0.023 0.000 1.006 292 L CA -0.309 54.515 54.840 -0.027 0.000 0.836 292 L CB 0.771 42.812 42.059 -0.030 0.000 1.221 292 L HN 0.849 nan 8.230 nan 0.000 0.418 293 R N 2.427 122.913 120.500 -0.022 0.000 2.795 293 R HA 0.383 4.722 4.340 -0.002 0.000 0.275 293 R C -1.586 174.702 176.300 -0.019 0.000 0.981 293 R CA -0.998 55.091 56.100 -0.019 0.000 0.917 293 R CB 2.077 32.368 30.300 -0.015 0.000 1.202 293 R HN 0.414 nan 8.270 nan 0.000 0.469 294 D N 1.447 121.836 120.400 -0.018 0.000 2.443 294 D HA 0.094 4.733 4.640 -0.002 0.000 0.221 294 D C -0.272 176.021 176.300 -0.012 0.000 1.097 294 D CA -0.215 53.774 54.000 -0.018 0.000 0.865 294 D CB 0.957 41.744 40.800 -0.023 0.000 1.034 294 D HN 0.480 nan 8.370 nan 0.000 0.511 295 E N 1.421 121.617 120.200 -0.007 0.000 2.394 295 E HA 0.113 4.462 4.350 -0.002 0.000 0.191 295 E C -0.096 176.506 176.600 0.004 0.000 1.044 295 E CA -0.227 56.172 56.400 -0.000 0.000 0.939 295 E CB 0.398 30.101 29.700 0.004 0.000 1.089 295 E HN 0.302 nan 8.360 nan 0.000 0.456 296 S N 2.776 118.476 115.700 -0.001 0.000 2.546 296 S HA 0.031 4.500 4.470 -0.002 0.000 0.290 296 S C 0.056 174.658 174.600 0.003 0.000 1.290 296 S CA 0.208 58.409 58.200 0.002 0.000 1.069 296 S CB 0.292 63.486 63.200 -0.011 0.000 0.846 296 S HN 0.374 nan 8.310 nan 0.000 0.495 297 D N 1.408 121.814 120.400 0.009 0.000 2.895 297 D HA 0.173 4.811 4.640 -0.002 0.000 0.320 297 D C 0.461 176.770 176.300 0.016 0.000 1.249 297 D CA -0.908 53.098 54.000 0.010 0.000 0.997 297 D CB 0.049 40.854 40.800 0.009 0.000 1.430 297 D HN 0.390 nan 8.370 nan 0.000 0.558 298 K N -0.790 119.619 120.400 0.016 0.000 2.442 298 K HA -0.072 4.247 4.320 -0.002 0.000 0.198 298 K C 0.109 176.721 176.600 0.020 0.000 1.044 298 K CA 1.193 57.492 56.287 0.020 0.000 0.948 298 K CB -0.150 32.361 32.500 0.018 0.000 0.762 298 K HN 0.110 nan 8.250 nan 0.000 0.472 299 D N 0.685 121.095 120.400 0.017 0.000 2.305 299 D HA 0.128 4.767 4.640 -0.002 0.000 0.206 299 D C 0.771 177.082 176.300 0.018 0.000 0.974 299 D CA 1.111 55.119 54.000 0.014 0.000 0.871 299 D CB 0.845 41.651 40.800 0.009 0.000 0.947 299 D HN 0.479 nan 8.370 nan 0.000 0.516 303 I N 4.416 124.977 120.570 -0.014 0.000 2.331 303 I HA 0.351 4.519 4.170 -0.002 0.000 0.292 303 I C -0.056 176.038 176.117 -0.038 0.000 0.998 303 I CA -1.095 60.187 61.300 -0.030 0.000 1.267 303 I CB 1.949 39.923 38.000 -0.043 0.000 1.386 303 I HN 0.196 nan 8.210 nan 0.000 0.476 304 V N 8.004 127.900 119.914 -0.030 0.000 2.417 304 V HA 0.453 4.572 4.120 -0.002 0.000 0.291 304 V C -0.049 176.023 176.094 -0.037 0.000 1.024 304 V CA -0.382 61.900 62.300 -0.030 0.000 0.861 304 V CB 1.894 33.708 31.823 -0.017 0.000 0.985 304 V HN 0.474 nan 8.190 nan 0.000 0.436 305 I N 4.376 124.919 120.570 -0.044 0.000 2.448 305 I HA 0.364 4.533 4.170 -0.002 0.000 0.281 305 I C -0.046 176.047 176.117 -0.040 0.000 1.027 305 I CA -0.336 60.936 61.300 -0.046 0.000 1.111 305 I CB 1.832 39.794 38.000 -0.064 0.000 1.236 305 I HN 0.616 nan 8.210 nan 0.000 0.452 306 E N 6.445 126.626 120.200 -0.031 0.000 2.105 306 E HA 0.280 4.628 4.350 -0.002 0.000 0.285 306 E C -0.678 175.906 176.600 -0.027 0.000 1.055 306 E CA -0.607 55.778 56.400 -0.026 0.000 0.843 306 E CB 1.054 30.743 29.700 -0.019 0.000 1.067 306 E HN 0.350 nan 8.360 nan 0.000 0.398 307 V N 5.491 125.388 119.914 -0.028 0.000 2.694 307 V HA -0.064 4.054 4.120 -0.002 0.000 0.306 307 V C 0.812 176.894 176.094 -0.021 0.000 1.054 307 V CA 0.313 62.597 62.300 -0.027 0.000 1.161 307 V CB 0.421 32.228 31.823 -0.027 0.000 0.916 307 V HN 0.683 nan 8.190 nan 0.000 0.490 308 K N 3.692 124.079 120.400 -0.020 0.000 2.219 308 K HA 0.257 4.576 4.320 -0.002 0.000 0.258 308 K C 0.448 177.039 176.600 -0.014 0.000 1.008 308 K CA -0.573 55.705 56.287 -0.016 0.000 0.928 308 K CB 0.727 33.217 32.500 -0.015 0.000 0.983 308 K HN 0.586 nan 8.250 nan 0.000 0.484 309 R N 1.058 121.551 120.500 -0.011 0.000 2.694 309 R HA -0.103 4.236 4.340 -0.002 0.000 0.268 309 R C -0.593 175.702 176.300 -0.009 0.000 1.061 309 R CA 0.525 56.620 56.100 -0.009 0.000 1.133 309 R CB 0.247 30.542 30.300 -0.008 0.000 1.020 309 R HN 0.690 nan 8.270 nan 0.000 0.475 310 D N -0.707 119.688 120.400 -0.008 0.000 3.090 310 D HA -0.179 4.460 4.640 -0.002 0.000 0.215 310 D C -1.353 174.942 176.300 -0.009 0.000 1.140 310 D CA 1.569 55.564 54.000 -0.008 0.000 0.937 310 D CB -1.252 39.543 40.800 -0.007 0.000 1.108 310 D HN 0.645 nan 8.370 nan 0.000 0.420 311 A N -0.558 122.256 122.820 -0.011 0.000 2.449 311 A HA 0.690 5.009 4.320 -0.002 0.000 0.302 311 A C -0.150 177.426 177.584 -0.014 0.000 1.048 311 A CA -0.577 51.452 52.037 -0.013 0.000 0.708 311 A CB 1.860 20.850 19.000 -0.016 0.000 1.274 311 A HN 0.045 nan 8.150 nan 0.000 0.410 312 V N 2.007 121.912 119.914 -0.014 0.000 2.607 312 V HA 0.416 4.534 4.120 -0.002 0.000 0.289 312 V C 1.676 177.757 176.094 -0.021 0.000 1.053 312 V CA 0.785 63.077 62.300 -0.014 0.000 0.996 312 V CB 1.362 33.179 31.823 -0.010 0.000 0.995 312 V HN 1.183 nan 8.190 nan 0.000 0.476 313 G N 2.216 111.003 108.800 -0.021 0.000 2.414 313 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.215 313 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.215 313 G C 1.100 175.977 174.900 -0.039 0.000 1.188 313 G CA 0.501 45.582 45.100 -0.031 0.000 0.783 313 G HN 0.790 nan 8.290 nan 0.000 0.537 314 E N -0.140 120.046 120.200 -0.023 0.000 2.427 314 E HA 0.042 4.390 4.350 -0.002 0.000 0.196 314 E C 2.484 179.076 176.600 -0.012 0.000 1.028 314 E CA 0.044 56.434 56.400 -0.015 0.000 0.864 314 E CB 0.259 29.963 29.700 0.006 0.000 0.813 314 E HN 0.313 nan 8.360 nan 0.000 0.514 315 V N 0.283 120.187 119.914 -0.016 0.000 2.649 315 V HA -0.148 3.970 4.120 -0.002 0.000 0.248 315 V C 2.111 178.188 176.094 -0.028 0.000 1.054 315 V CA 0.885 63.178 62.300 -0.013 0.000 1.073 315 V CB 0.126 31.944 31.823 -0.010 0.000 0.699 315 V HN 0.133 nan 8.190 nan 0.000 0.463 316 V N -0.154 119.733 119.914 -0.044 0.000 2.427 316 V HA -0.190 3.928 4.120 -0.002 0.000 0.248 316 V C 2.340 178.369 176.094 -0.109 0.000 1.051 316 V CA 1.793 64.056 62.300 -0.063 0.000 1.048 316 V CB -0.361 31.425 31.823 -0.061 0.000 0.666 316 V HN 0.489 nan 8.190 nan 0.000 0.456 317 L N 0.675 121.816 121.223 -0.136 0.000 1.994 317 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 317 L C 2.220 178.897 176.870 -0.323 0.000 1.071 317 L CA 2.014 56.688 54.840 -0.276 0.000 0.745 317 L CB -1.053 40.868 42.059 -0.229 0.000 0.892 317 L HN 0.286 nan 8.230 nan 0.000 0.431 318 N N -0.005 118.653 118.700 -0.070 0.000 2.166 318 N HA -0.177 4.562 4.740 -0.002 0.000 0.186 318 N C 1.516 177.058 175.510 0.054 0.000 1.019 318 N CA 1.310 54.425 53.050 0.109 0.000 0.856 318 N CB -0.376 38.178 38.487 0.111 0.000 0.993 318 N HN 0.446 nan 8.380 nan 0.000 0.426 319 N N 1.080 119.773 118.700 -0.011 0.000 2.223 319 N HA -0.039 4.699 4.740 -0.002 0.000 0.185 319 N C 1.901 177.397 175.510 -0.024 0.000 1.016 319 N CA 0.391 53.435 53.050 -0.010 0.000 0.863 319 N CB -0.296 38.178 38.487 -0.021 0.000 0.983 319 N HN 0.292 nan 8.380 nan 0.000 0.429 320 L N -0.627 120.542 121.223 -0.090 0.000 2.007 320 L HA -0.142 4.197 4.340 -0.002 0.000 0.205 320 L C 1.874 178.722 176.870 -0.037 0.000 1.073 320 L CA 0.972 55.745 54.840 -0.111 0.000 0.744 320 L CB -0.639 41.289 42.059 -0.218 0.000 0.898 320 L HN 0.073 nan 8.230 nan 0.000 0.435 321 Y N 0.390 120.681 120.300 -0.015 0.000 2.173 321 Y HA -0.315 4.234 4.550 -0.003 0.000 0.282 321 Y C 2.902 178.799 175.900 -0.006 0.000 1.192 321 Y CA 1.486 59.578 58.100 -0.013 0.000 1.176 321 Y CB -1.011 37.433 38.460 -0.027 0.000 0.969 321 Y HN 0.171 nan 8.280 nan 0.000 0.519 322 S N -1.121 114.668 115.700 0.148 0.000 2.436 322 S HA -0.102 4.367 4.470 -0.002 0.000 0.228 322 S C 1.494 176.131 174.600 0.062 0.000 1.014 322 S CA 0.973 59.226 58.200 0.088 0.000 0.950 322 S CB -0.086 63.150 63.200 0.060 0.000 0.784 322 S HN 0.575 nan 8.310 nan 0.000 0.504 323 Q N 0.028 119.856 119.800 0.046 0.000 2.189 323 Q HA 0.243 4.581 4.340 -0.002 0.000 0.223 323 Q C -0.397 175.619 176.000 0.026 0.000 0.828 323 Q CA 0.191 56.011 55.803 0.028 0.000 0.967 323 Q CB 1.103 29.847 28.738 0.010 0.000 1.139 323 Q HN 0.227 nan 8.270 nan 0.000 0.497 324 T N 0.037 114.616 114.554 0.040 0.000 2.924 324 T HA 0.103 4.452 4.350 -0.002 0.000 0.291 324 T C 0.260 174.994 174.700 0.056 0.000 1.045 324 T CA -0.546 61.572 62.100 0.031 0.000 1.015 324 T CB 1.915 70.786 68.868 0.005 0.000 1.103 324 T HN -0.071 nan 8.240 nan 0.000 0.496 325 Q N 0.885 120.707 119.800 0.037 0.000 2.541 325 Q HA 0.127 4.466 4.340 -0.002 0.000 0.215 325 Q C 1.583 177.623 176.000 0.067 0.000 0.977 325 Q CA 0.921 56.749 55.803 0.042 0.000 0.934 325 Q CB -0.690 28.056 28.738 0.014 0.000 0.988 325 Q HN 0.665 nan 8.270 nan 0.000 0.521 326 L N -0.253 121.022 121.223 0.088 0.000 2.127 326 L HA -0.152 4.187 4.340 -0.002 0.000 0.211 326 L C 1.243 178.242 176.870 0.216 0.000 1.089 326 L CA 1.135 56.061 54.840 0.144 0.000 0.757 326 L CB -0.192 41.948 42.059 0.134 0.000 0.899 326 L HN 0.377 nan 8.230 nan 0.000 0.434 327 Q N 0.202 120.127 119.800 0.207 0.000 2.322 327 Q HA 0.468 4.806 4.340 -0.002 0.000 0.265 327 Q C -1.484 174.601 176.000 0.141 0.000 0.985 327 Q CA -0.208 55.685 55.803 0.151 0.000 0.849 327 Q CB 2.436 31.242 28.738 0.114 0.000 1.274 327 Q HN -0.081 nan 8.270 nan 0.000 0.449 328 V N 3.584 123.589 119.914 0.151 0.000 2.686 328 V HA 0.484 4.603 4.120 -0.002 0.000 0.306 328 V C -0.976 175.216 176.094 0.164 0.000 1.065 328 V CA -0.395 61.986 62.300 0.134 0.000 0.894 328 V CB 2.346 34.223 31.823 0.090 0.000 1.004 328 V HN 0.930 nan 8.190 nan 0.000 0.424 329 S N 6.064 121.818 115.700 0.091 0.000 2.475 329 S HA 0.537 5.006 4.470 -0.002 0.000 0.281 329 S C -0.744 173.877 174.600 0.035 0.000 1.198 329 S CA -0.346 57.836 58.200 -0.029 0.000 1.063 329 S CB 0.836 63.882 63.200 -0.256 0.000 0.972 329 S HN 0.739 nan 8.310 nan 0.000 0.486 330 F N 3.703 123.617 119.950 -0.060 0.000 2.303 330 F HA 0.536 5.061 4.527 -0.003 0.000 0.368 330 F C 0.895 176.673 175.800 -0.036 0.000 1.105 330 F CA -0.687 57.300 58.000 -0.022 0.000 1.153 330 F CB 0.223 39.255 39.000 0.053 0.000 1.362 330 F HN 0.849 nan 8.300 nan 0.000 0.511 331 G N 8.223 116.822 108.800 -0.335 0.000 2.778 331 G HA2 0.206 4.165 3.960 -0.002 0.000 0.287 331 G HA3 0.206 4.165 3.960 -0.002 0.000 0.287 331 G C 0.250 174.988 174.900 -0.271 0.000 0.747 331 G CA -0.487 44.465 45.100 -0.247 0.000 1.961 331 G HN 0.696 nan 8.290 nan 0.000 0.539 332 I N 1.761 122.282 120.570 -0.083 0.000 2.752 332 I HA 0.033 4.202 4.170 -0.002 0.000 0.289 332 I C 0.557 176.653 176.117 -0.035 0.000 1.197 332 I CA 0.089 61.396 61.300 0.013 0.000 1.432 332 I CB 0.458 38.521 38.000 0.105 0.000 1.359 332 I HN 0.374 nan 8.210 nan 0.000 0.571 336 A N 4.387 127.207 122.820 0.000 0.000 2.589 336 A HA 0.863 5.182 4.320 -0.002 0.000 0.296 336 A C -1.321 176.266 177.584 0.006 0.000 1.062 336 A CA -0.652 51.381 52.037 -0.007 0.000 0.686 336 A CB 1.536 20.521 19.000 -0.026 0.000 1.282 336 A HN 0.890 nan 8.150 nan 0.000 0.404 337 L N 3.323 124.550 121.223 0.007 0.000 2.485 337 L HA 0.153 4.492 4.340 -0.002 0.000 0.279 337 L C 1.424 178.324 176.870 0.050 0.000 1.124 337 L CA -0.376 54.480 54.840 0.028 0.000 0.888 337 L CB 0.125 42.189 42.059 0.009 0.000 1.217 337 L HN 1.004 nan 8.230 nan 0.000 0.464 338 H N 3.306 122.343 119.070 -0.056 0.000 2.273 338 H HA 0.014 4.569 4.556 -0.003 0.000 0.311 338 H C 0.894 176.045 175.328 -0.296 0.000 1.057 338 H CA 1.473 57.425 56.048 -0.160 0.000 1.360 338 H CB 0.430 30.150 29.762 -0.070 0.000 1.414 338 H HN 0.508 nan 8.280 nan 0.000 0.516 339 H N -0.785 118.262 119.070 -0.038 0.000 2.490 339 H HA 0.278 4.833 4.556 -0.002 0.000 0.285 339 H C 0.700 176.003 175.328 -0.041 0.000 1.127 339 H CA 0.399 56.378 56.048 -0.115 0.000 0.993 339 H CB 0.215 29.857 29.762 -0.200 0.000 1.653 339 H HN 0.696 nan 8.280 nan 0.000 0.557 340 G N 1.433 110.263 108.800 0.049 0.000 2.159 340 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.256 340 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.256 340 G C 0.053 174.977 174.900 0.041 0.000 0.977 340 G CA -0.221 44.900 45.100 0.035 0.000 0.652 340 G HN 0.322 nan 8.290 nan 0.000 0.531 341 Q N -0.133 119.706 119.800 0.066 0.000 2.356 341 Q HA 0.461 4.800 4.340 -0.002 0.000 0.270 341 Q C -2.802 173.237 176.000 0.065 0.000 1.058 341 Q CA -1.953 53.886 55.803 0.059 0.000 0.802 341 Q CB 2.544 31.322 28.738 0.067 0.000 1.303 341 Q HN 0.150 nan 8.270 nan 0.000 0.444 342 P HA 0.175 nan 4.420 nan 0.000 0.268 342 P C -0.735 176.593 177.300 0.047 0.000 1.204 342 P CA 0.140 63.260 63.100 0.033 0.000 0.768 342 P CB 0.709 32.417 31.700 0.013 0.000 0.842 343 K N 2.375 122.802 120.400 0.046 0.000 2.523 343 K HA 0.459 4.777 4.320 -0.002 0.000 0.257 343 K C -0.539 176.077 176.600 0.027 0.000 0.932 343 K CA -0.830 55.486 56.287 0.049 0.000 0.812 343 K CB 1.773 34.324 32.500 0.084 0.000 1.326 343 K HN 0.207 nan 8.250 nan 0.000 0.433 347 L N 0.461 121.733 121.223 0.081 0.000 2.043 347 L HA -0.029 4.310 4.340 -0.002 0.000 0.212 347 L C 2.078 178.897 176.870 -0.085 0.000 1.075 347 L CA 2.064 56.900 54.840 -0.005 0.000 0.752 347 L CB -0.701 41.304 42.059 -0.091 0.000 0.891 347 L HN 0.838 nan 8.230 nan 0.000 0.432 348 K N -0.959 119.409 120.400 -0.053 0.000 2.057 348 K HA -0.185 4.134 4.320 -0.002 0.000 0.207 348 K C 1.738 178.269 176.600 -0.115 0.000 1.049 348 K CA 1.626 57.871 56.287 -0.069 0.000 0.931 348 K CB -0.158 32.347 32.500 0.008 0.000 0.714 348 K HN 0.392 nan 8.250 nan 0.000 0.440 349 D N 0.852 121.206 120.400 -0.076 0.000 2.149 349 D HA -0.165 4.474 4.640 -0.002 0.000 0.198 349 D C 1.881 178.078 176.300 -0.171 0.000 0.990 349 D CA 1.127 55.067 54.000 -0.101 0.000 0.839 349 D CB -0.100 40.663 40.800 -0.062 0.000 0.948 349 D HN 0.338 nan 8.370 nan 0.000 0.460 350 I N 0.485 120.965 120.570 -0.150 0.000 2.353 350 I HA -0.169 4.000 4.170 -0.002 0.000 0.248 350 I C 2.393 178.408 176.117 -0.170 0.000 1.119 350 I CA 0.577 61.781 61.300 -0.160 0.000 1.417 350 I CB -0.049 37.879 38.000 -0.120 0.000 1.078 350 I HN -0.053 nan 8.210 nan 0.000 0.421 351 I N 0.851 121.295 120.570 -0.210 0.000 2.252 351 I HA -0.237 3.931 4.170 -0.002 0.000 0.245 351 I C 2.850 178.740 176.117 -0.380 0.000 1.102 351 I CA 1.212 62.365 61.300 -0.244 0.000 1.385 351 I CB -0.456 37.374 38.000 -0.283 0.000 1.064 351 I HN 0.163 nan 8.210 nan 0.000 0.414 352 A N 0.955 123.444 122.820 -0.552 0.000 1.902 352 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 352 A C 2.554 179.994 177.584 -0.239 0.000 1.181 352 A CA 1.932 53.592 52.037 -0.628 0.000 0.623 352 A CB -0.840 17.947 19.000 -0.355 0.000 0.818 352 A HN 0.433 nan 8.150 nan 0.000 0.443 353 A N -1.287 121.425 122.820 -0.180 0.000 1.940 353 A HA -0.080 4.238 4.320 -0.002 0.000 0.219 353 A C 2.027 179.612 177.584 0.001 0.000 1.176 353 A CA 1.704 53.672 52.037 -0.116 0.000 0.631 353 A CB -0.699 18.113 19.000 -0.313 0.000 0.814 353 A HN 0.748 nan 8.150 nan 0.000 0.446 354 F N 0.617 120.479 119.950 -0.146 0.000 2.186 354 F HA -0.086 4.439 4.527 -0.003 0.000 0.299 354 F C 2.023 177.812 175.800 -0.017 0.000 1.090 354 F CA 1.702 59.657 58.000 -0.074 0.000 1.307 354 F CB -0.164 38.765 39.000 -0.117 0.000 1.019 354 F HN 0.018 nan 8.300 nan 0.000 0.489 355 V N 1.829 121.621 119.914 -0.202 0.000 2.719 355 V HA -0.184 3.934 4.120 -0.002 0.000 0.252 355 V C 2.428 178.449 176.094 -0.122 0.000 1.065 355 V CA 1.735 63.898 62.300 -0.229 0.000 1.086 355 V CB -0.835 30.964 31.823 -0.041 0.000 0.700 355 V HN 0.388 nan 8.190 nan 0.000 0.467 356 R N 0.071 120.548 120.500 -0.039 0.000 2.092 356 R HA -0.166 4.172 4.340 -0.002 0.000 0.231 356 R C 2.356 178.651 176.300 -0.009 0.000 1.119 356 R CA 1.889 57.997 56.100 0.013 0.000 0.970 356 R CB -0.955 29.392 30.300 0.079 0.000 0.864 356 R HN 0.590 nan 8.270 nan 0.000 0.440 357 H N 0.595 119.595 119.070 -0.117 0.000 2.387 357 H HA 0.014 4.568 4.556 -0.003 0.000 0.299 357 H C 1.439 176.656 175.328 -0.184 0.000 1.090 357 H CA 1.307 57.282 56.048 -0.122 0.000 1.332 357 H CB 0.276 29.983 29.762 -0.093 0.000 1.386 357 H HN 0.107 nan 8.280 nan 0.000 0.516 358 R N 0.883 121.161 120.500 -0.370 0.000 2.073 358 R HA -0.060 4.278 4.340 -0.002 0.000 0.234 358 R C 2.598 178.740 176.300 -0.263 0.000 1.134 358 R CA 0.765 56.619 56.100 -0.409 0.000 0.952 358 R CB -0.633 29.369 30.300 -0.496 0.000 0.850 358 R HN 0.451 nan 8.270 nan 0.000 0.433 359 R N 0.515 120.906 120.500 -0.182 0.000 2.096 359 R HA -0.177 4.161 4.340 -0.002 0.000 0.240 359 R C 2.278 178.513 176.300 -0.108 0.000 1.139 359 R CA 1.755 57.789 56.100 -0.110 0.000 0.952 359 R CB -0.347 29.918 30.300 -0.058 0.000 0.854 359 R HN 0.430 nan 8.270 nan 0.000 0.436 360 E N 0.597 120.723 120.200 -0.123 0.000 2.051 360 E HA -0.173 4.175 4.350 -0.002 0.000 0.192 360 E C 1.969 178.484 176.600 -0.142 0.000 0.991 360 E CA 1.508 57.845 56.400 -0.106 0.000 0.799 360 E CB 0.112 29.763 29.700 -0.083 0.000 0.748 360 E HN 0.105 nan 8.360 nan 0.000 0.449 361 V N 0.749 120.509 119.914 -0.256 0.000 2.287 361 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 361 V C 2.503 178.515 176.094 -0.136 0.000 1.053 361 V CA 1.555 63.716 62.300 -0.232 0.000 1.027 361 V CB -0.384 31.232 31.823 -0.345 0.000 0.646 361 V HN 0.221 nan 8.190 nan 0.000 0.447 362 V N -0.247 119.588 119.914 -0.131 0.000 2.295 362 V HA -0.286 3.832 4.120 -0.002 0.000 0.246 362 V C 2.546 178.613 176.094 -0.044 0.000 1.049 362 V CA 2.675 64.927 62.300 -0.079 0.000 1.024 362 V CB -1.037 30.738 31.823 -0.079 0.000 0.648 362 V HN 0.608 nan 8.190 nan 0.000 0.447 363 T N -0.118 114.410 114.554 -0.044 0.000 2.614 363 T HA -0.211 4.137 4.350 -0.002 0.000 0.263 363 T C 2.044 176.747 174.700 0.005 0.000 1.055 363 T CA 1.761 63.852 62.100 -0.016 0.000 1.162 363 T CB -0.299 68.560 68.868 -0.015 0.000 0.863 363 T HN 0.409 nan 8.240 nan 0.000 0.414 364 R N 0.619 121.118 120.500 -0.002 0.000 2.117 364 R HA -0.103 4.236 4.340 -0.002 0.000 0.243 364 R C 2.662 178.995 176.300 0.056 0.000 1.143 364 R CA 1.387 57.504 56.100 0.028 0.000 0.968 364 R CB -0.300 30.006 30.300 0.009 0.000 0.863 364 R HN 0.333 nan 8.270 nan 0.000 0.444 365 R N 0.524 121.033 120.500 0.014 0.000 2.082 365 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 365 R C 1.891 178.249 176.300 0.097 0.000 1.136 365 R CA 2.205 58.319 56.100 0.023 0.000 0.935 365 R CB -0.407 29.882 30.300 -0.019 0.000 0.842 365 R HN 0.135 nan 8.270 nan 0.000 0.430 366 T N 1.792 116.384 114.554 0.063 0.000 2.607 366 T HA -0.189 4.160 4.350 -0.002 0.000 0.267 366 T C 1.912 176.668 174.700 0.093 0.000 1.049 366 T CA 2.010 64.150 62.100 0.067 0.000 1.162 366 T CB -0.320 68.568 68.868 0.034 0.000 0.863 366 T HN 0.251 nan 8.240 nan 0.000 0.424 367 I N 0.279 120.901 120.570 0.087 0.000 2.145 367 I HA -0.215 3.954 4.170 -0.002 0.000 0.244 367 I C 2.186 178.372 176.117 0.115 0.000 1.075 367 I CA 1.727 63.077 61.300 0.083 0.000 1.332 367 I CB -0.529 37.515 38.000 0.075 0.000 1.033 367 I HN 0.174 nan 8.210 nan 0.000 0.410 368 F N 1.835 121.794 119.950 0.014 0.000 2.102 368 F HA -0.213 4.313 4.527 -0.002 0.000 0.298 368 F C 2.520 178.332 175.800 0.021 0.000 1.105 368 F CA 1.747 59.759 58.000 0.019 0.000 1.239 368 F CB -0.166 38.844 39.000 0.017 0.000 0.991 368 F HN -0.001 nan 8.300 nan 0.000 0.474 369 E N 0.223 120.645 120.200 0.370 0.000 2.085 369 E HA -0.266 4.083 4.350 -0.002 0.000 0.194 369 E C 2.038 178.675 176.600 0.061 0.000 0.994 369 E CA 1.444 57.982 56.400 0.229 0.000 0.801 369 E CB -0.408 29.395 29.700 0.171 0.000 0.743 369 E HN 0.394 nan 8.360 nan 0.000 0.453 370 L N 1.369 122.615 121.223 0.039 0.000 2.017 370 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 370 L C 2.392 179.239 176.870 -0.039 0.000 1.073 370 L CA 1.800 56.640 54.840 -0.001 0.000 0.745 370 L CB -0.421 41.642 42.059 0.006 0.000 0.894 370 L HN -0.073 nan 8.230 nan 0.000 0.432 371 R N -0.284 120.175 120.500 -0.069 0.000 2.080 371 R HA -0.247 4.092 4.340 -0.002 0.000 0.236 371 R C 2.500 178.725 176.300 -0.125 0.000 1.137 371 R CA 2.129 58.173 56.100 -0.094 0.000 0.943 371 R CB -0.343 29.873 30.300 -0.141 0.000 0.846 371 R HN 0.410 nan 8.270 nan 0.000 0.431 372 K N -0.197 120.058 120.400 -0.242 0.000 2.063 372 K HA -0.154 4.165 4.320 -0.002 0.000 0.208 372 K C 1.932 178.495 176.600 -0.061 0.000 1.048 372 K CA 1.511 57.685 56.287 -0.188 0.000 0.928 372 K CB -0.192 32.179 32.500 -0.213 0.000 0.713 372 K HN 0.284 nan 8.250 nan 0.000 0.442 373 A N 1.872 124.665 122.820 -0.045 0.000 1.883 373 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 373 A C 2.086 179.643 177.584 -0.045 0.000 1.186 373 A CA 1.321 53.337 52.037 -0.036 0.000 0.624 373 A CB -0.479 18.499 19.000 -0.036 0.000 0.822 373 A HN 0.264 nan 8.150 nan 0.000 0.444 374 R N 0.145 120.619 120.500 -0.042 0.000 2.080 374 R HA -0.160 4.178 4.340 -0.002 0.000 0.236 374 R C 1.607 177.916 176.300 0.015 0.000 1.137 374 R CA 1.842 57.918 56.100 -0.040 0.000 0.943 374 R CB -1.248 29.016 30.300 -0.059 0.000 0.846 374 R HN 0.526 nan 8.270 nan 0.000 0.431 375 D N -0.057 120.375 120.400 0.052 0.000 2.178 375 D HA -0.142 4.497 4.640 -0.002 0.000 0.201 375 D C 1.995 178.380 176.300 0.142 0.000 0.980 375 D CA 1.022 55.108 54.000 0.144 0.000 0.842 375 D CB -0.104 40.787 40.800 0.151 0.000 0.948 375 D HN 0.009 nan 8.370 nan 0.000 0.472 376 R N 0.752 121.293 120.500 0.069 0.000 2.093 376 R HA 0.156 4.495 4.340 -0.002 0.000 0.224 376 R C 1.826 178.157 176.300 0.052 0.000 1.101 376 R CA 1.419 57.553 56.100 0.057 0.000 0.979 376 R CB -0.688 29.627 30.300 0.025 0.000 0.877 376 R HN 0.056 nan 8.270 nan 0.000 0.441 377 A N 0.178 122.998 122.820 0.001 0.000 1.969 377 A HA -0.183 4.135 4.320 -0.002 0.000 0.218 377 A C 2.182 179.828 177.584 0.103 0.000 1.169 377 A CA 1.629 53.627 52.037 -0.065 0.000 0.635 377 A CB -0.958 17.890 19.000 -0.252 0.000 0.810 377 A HN 0.612 nan 8.150 nan 0.000 0.445 378 H N -0.260 118.834 119.070 0.039 0.000 2.357 378 H HA -0.076 4.479 4.556 -0.003 0.000 0.301 378 H C 1.849 177.255 175.328 0.130 0.000 1.082 378 H CA 1.662 57.764 56.048 0.090 0.000 1.342 378 H CB -0.004 29.782 29.762 0.039 0.000 1.389 378 H HN 0.330 nan 8.280 nan 0.000 0.511 379 I N 1.340 121.972 120.570 0.103 0.000 2.226 379 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 379 I C 2.830 178.960 176.117 0.023 0.000 1.100 379 I CA 0.752 62.081 61.300 0.048 0.000 1.374 379 I CB -1.086 36.971 38.000 0.096 0.000 1.057 379 I HN 0.300 nan 8.210 nan 0.000 0.413 380 L N 0.321 121.585 121.223 0.069 0.000 2.017 380 L HA -0.219 4.119 4.340 -0.002 0.000 0.208 380 L C 2.512 179.399 176.870 0.029 0.000 1.073 380 L CA 1.409 56.303 54.840 0.090 0.000 0.745 380 L CB -0.648 41.539 42.059 0.213 0.000 0.894 380 L HN 0.276 nan 8.230 nan 0.000 0.432 381 E N 0.112 120.330 120.200 0.030 0.000 2.130 381 E HA -0.275 4.074 4.350 -0.002 0.000 0.196 381 E C 2.235 178.668 176.600 -0.279 0.000 0.998 381 E CA 1.320 57.619 56.400 -0.168 0.000 0.806 381 E CB -0.178 29.408 29.700 -0.190 0.000 0.738 381 E HN 0.542 nan 8.360 nan 0.000 0.459 382 A N 1.024 123.767 122.820 -0.130 0.000 1.897 382 A HA -0.115 4.204 4.320 -0.002 0.000 0.215 382 A C 2.191 179.743 177.584 -0.053 0.000 1.181 382 A CA 0.849 52.874 52.037 -0.020 0.000 0.620 382 A CB -0.503 18.529 19.000 0.054 0.000 0.821 382 A HN 0.111 nan 8.150 nan 0.000 0.443 383 L N -0.746 120.448 121.223 -0.047 0.000 2.046 383 L HA -0.182 4.156 4.340 -0.002 0.000 0.208 383 L C 3.084 179.915 176.870 -0.065 0.000 1.077 383 L CA 1.118 55.932 54.840 -0.043 0.000 0.747 383 L CB -0.692 41.359 42.059 -0.014 0.000 0.896 383 L HN 0.431 nan 8.230 nan 0.000 0.432 384 A N -0.084 122.688 122.820 -0.080 0.000 1.873 384 A HA -0.129 4.189 4.320 -0.002 0.000 0.215 384 A C 2.327 179.839 177.584 -0.121 0.000 1.186 384 A CA 1.649 53.641 52.037 -0.076 0.000 0.616 384 A CB -0.847 18.077 19.000 -0.126 0.000 0.823 384 A HN 0.176 nan 8.150 nan 0.000 0.442 385 V N 0.039 119.851 119.914 -0.170 0.000 2.490 385 V HA -0.252 3.867 4.120 -0.002 0.000 0.250 385 V C 3.001 178.965 176.094 -0.218 0.000 1.061 385 V CA 1.778 63.976 62.300 -0.170 0.000 1.064 385 V CB -1.234 30.501 31.823 -0.146 0.000 0.670 385 V HN 0.619 nan 8.190 nan 0.000 0.461 386 A N -0.031 122.662 122.820 -0.211 0.000 1.902 386 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 386 A C 2.207 179.629 177.584 -0.270 0.000 1.181 386 A CA 1.764 53.634 52.037 -0.278 0.000 0.623 386 A CB -0.456 18.436 19.000 -0.179 0.000 0.818 386 A HN 0.509 nan 8.150 nan 0.000 0.443 387 L N -0.909 120.197 121.223 -0.195 0.000 2.017 387 L HA -0.191 4.147 4.340 -0.002 0.000 0.208 387 L C 3.142 179.880 176.870 -0.219 0.000 1.073 387 L CA 1.178 55.905 54.840 -0.188 0.000 0.745 387 L CB -0.789 41.172 42.059 -0.164 0.000 0.894 387 L HN 0.438 nan 8.230 nan 0.000 0.432 388 A N 0.723 123.411 122.820 -0.221 0.000 1.908 388 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 388 A C 1.604 179.075 177.584 -0.188 0.000 1.181 388 A CA 2.137 54.060 52.037 -0.190 0.000 0.627 388 A CB -0.820 18.091 19.000 -0.147 0.000 0.818 388 A HN 0.605 nan 8.150 nan 0.000 0.445 389 N N -0.665 117.864 118.700 -0.286 0.000 2.295 389 N HA 0.309 5.047 4.740 -0.002 0.000 0.221 389 N C 1.051 176.279 175.510 -0.469 0.000 1.129 389 N CA -0.078 52.723 53.050 -0.416 0.000 0.836 389 N CB 0.225 38.219 38.487 -0.821 0.000 1.040 389 N HN 0.569 nan 8.380 nan 0.000 0.494 390 I N 0.464 120.853 120.570 -0.301 0.000 2.179 390 I HA -0.293 3.875 4.170 -0.002 0.000 0.242 390 I C 1.965 177.975 176.117 -0.180 0.000 1.088 390 I CA 1.586 62.740 61.300 -0.243 0.000 1.357 390 I CB 0.125 38.021 38.000 -0.172 0.000 1.051 390 I HN 0.164 nan 8.210 nan 0.000 0.409 391 D N 0.540 120.864 120.400 -0.128 0.000 2.092 391 D HA -0.133 4.506 4.640 -0.002 0.000 0.193 391 D C -0.544 175.731 176.300 -0.041 0.000 0.994 391 D CA 1.567 55.525 54.000 -0.071 0.000 0.828 391 D CB -1.292 39.483 40.800 -0.041 0.000 0.963 391 D HN 0.230 nan 8.370 nan 0.000 0.450 392 P HA -0.081 nan 4.420 nan 0.000 0.216 392 P C 1.685 179.037 177.300 0.087 0.000 1.150 392 P CA 1.021 64.188 63.100 0.112 0.000 0.837 392 P CB -0.053 31.829 31.700 0.303 0.000 0.786 393 I N -1.262 119.275 120.570 -0.055 0.000 2.179 393 I HA -0.227 3.942 4.170 -0.002 0.000 0.242 393 I C 2.312 178.393 176.117 -0.060 0.000 1.088 393 I CA 1.435 62.705 61.300 -0.051 0.000 1.357 393 I CB -0.739 37.148 38.000 -0.190 0.000 1.051 393 I HN -0.132 nan 8.210 nan 0.000 0.409 394 I N 0.863 121.380 120.570 -0.089 0.000 2.194 394 I HA -0.302 3.866 4.170 -0.002 0.000 0.246 394 I C 2.506 178.529 176.117 -0.156 0.000 1.093 394 I CA 1.623 62.864 61.300 -0.099 0.000 1.355 394 I CB -0.558 37.392 38.000 -0.083 0.000 1.046 394 I HN 0.290 nan 8.210 nan 0.000 0.413 395 E N 1.049 121.150 120.200 -0.165 0.000 2.038 395 E HA -0.235 4.113 4.350 -0.002 0.000 0.195 395 E C 2.328 178.401 176.600 -0.878 0.000 1.000 395 E CA 1.374 57.553 56.400 -0.367 0.000 0.803 395 E CB -0.301 29.365 29.700 -0.057 0.000 0.750 395 E HN 0.451 nan 8.360 nan 0.000 0.448 396 L N 0.848 121.871 121.223 -0.332 0.000 2.013 396 L HA -0.246 4.092 4.340 -0.002 0.000 0.212 396 L C 2.574 179.360 176.870 -0.139 0.000 1.073 396 L CA 1.148 55.930 54.840 -0.097 0.000 0.753 396 L CB -0.562 41.566 42.059 0.115 0.000 0.890 396 L HN 0.192 nan 8.230 nan 0.000 0.432 397 I N -0.467 120.026 120.570 -0.128 0.000 2.208 397 I HA -0.295 3.874 4.170 -0.002 0.000 0.245 397 I C 2.728 178.790 176.117 -0.092 0.000 1.097 397 I CA 1.352 62.607 61.300 -0.074 0.000 1.363 397 I CB -0.348 37.616 38.000 -0.060 0.000 1.051 397 I HN 0.248 nan 8.210 nan 0.000 0.413 398 R N -0.422 119.963 120.500 -0.192 0.000 2.148 398 R HA -0.132 4.207 4.340 -0.002 0.000 0.227 398 R C 2.288 178.573 176.300 -0.024 0.000 1.103 398 R CA 0.895 56.919 56.100 -0.126 0.000 0.983 398 R CB -0.371 29.835 30.300 -0.155 0.000 0.874 398 R HN 0.472 nan 8.270 nan 0.000 0.451 399 H N 0.736 119.821 119.070 0.025 0.000 2.284 399 H HA 0.104 4.659 4.556 -0.002 0.000 0.304 399 H C 0.647 175.988 175.328 0.022 0.000 1.069 399 H CA 0.960 57.022 56.048 0.024 0.000 1.327 399 H CB -0.515 29.265 29.762 0.030 0.000 1.387 399 H HN 0.136 nan 8.280 nan 0.000 0.498 400 A N 2.472 125.383 122.820 0.151 0.000 2.302 400 A HA 0.282 4.601 4.320 -0.002 0.000 0.295 400 A C -1.330 176.289 177.584 0.058 0.000 1.235 400 A CA -1.223 50.870 52.037 0.092 0.000 0.876 400 A CB 0.378 19.428 19.000 0.083 0.000 1.133 400 A HN 0.101 nan 8.150 nan 0.000 0.533 401 P HA -0.100 nan 4.420 nan 0.000 0.215 401 P C 0.629 177.946 177.300 0.029 0.000 1.163 401 P CA 1.367 64.488 63.100 0.035 0.000 0.894 401 P CB 0.008 31.726 31.700 0.031 0.000 0.791 402 T N 1.026 115.598 114.554 0.030 0.000 2.856 402 T HA 0.148 4.496 4.350 -0.002 0.000 0.292 402 T C -1.518 173.200 174.700 0.030 0.000 0.980 402 T CA -1.266 60.850 62.100 0.027 0.000 1.091 402 T CB 0.997 69.880 68.868 0.025 0.000 0.936 402 T HN 0.056 nan 8.240 nan 0.000 0.503 403 P HA -0.133 nan 4.420 nan 0.000 0.216 403 P C 1.299 178.619 177.300 0.033 0.000 1.150 403 P CA 0.892 64.008 63.100 0.027 0.000 0.837 403 P CB 0.052 31.765 31.700 0.022 0.000 0.786 404 A N 0.112 122.951 122.820 0.032 0.000 2.015 404 A HA -0.146 4.172 4.320 -0.002 0.000 0.219 404 A C 2.173 179.782 177.584 0.041 0.000 1.163 404 A CA 1.247 53.305 52.037 0.035 0.000 0.646 404 A CB -0.718 18.300 19.000 0.029 0.000 0.806 404 A HN 0.079 nan 8.150 nan 0.000 0.448 405 E N -0.054 120.170 120.200 0.041 0.000 2.112 405 E HA 0.002 4.350 4.350 -0.002 0.000 0.190 405 E C 2.244 178.879 176.600 0.058 0.000 0.979 405 E CA 1.120 57.548 56.400 0.046 0.000 0.814 405 E CB -0.551 29.175 29.700 0.043 0.000 0.762 405 E HN 0.561 nan 8.360 nan 0.000 0.460 406 A N 1.498 124.354 122.820 0.059 0.000 1.968 406 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 406 A C 2.137 179.766 177.584 0.075 0.000 1.169 406 A CA 1.399 53.477 52.037 0.069 0.000 0.638 406 A CB -0.254 18.777 19.000 0.052 0.000 0.812 406 A HN 0.103 nan 8.150 nan 0.000 0.446 407 K N -0.671 119.768 120.400 0.064 0.000 2.002 407 K HA -0.127 4.192 4.320 -0.002 0.000 0.209 407 K C 2.022 178.670 176.600 0.080 0.000 1.048 407 K CA 1.881 58.210 56.287 0.071 0.000 0.930 407 K CB -0.370 32.164 32.500 0.057 0.000 0.714 407 K HN 0.402 nan 8.250 nan 0.000 0.438 408 T N 0.861 115.456 114.554 0.068 0.000 2.737 408 T HA -0.188 4.161 4.350 -0.002 0.000 0.269 408 T C 1.768 176.510 174.700 0.071 0.000 1.040 408 T CA 1.347 63.487 62.100 0.066 0.000 1.142 408 T CB -0.309 68.591 68.868 0.052 0.000 0.861 408 T HN 0.420 nan 8.240 nan 0.000 0.456 409 A N 1.272 124.139 122.820 0.079 0.000 1.902 409 A HA 0.017 4.336 4.320 -0.002 0.000 0.217 409 A C 2.269 179.919 177.584 0.109 0.000 1.181 409 A CA 1.161 53.250 52.037 0.086 0.000 0.623 409 A CB -0.754 18.309 19.000 0.105 0.000 0.818 409 A HN 0.510 nan 8.150 nan 0.000 0.443 410 L N -0.451 120.859 121.223 0.145 0.000 2.141 410 L HA -0.123 4.216 4.340 -0.002 0.000 0.209 410 L C 2.337 179.313 176.870 0.176 0.000 1.094 410 L CA 0.750 55.720 54.840 0.216 0.000 0.763 410 L CB -0.551 41.633 42.059 0.208 0.000 0.908 410 L HN 0.230 nan 8.230 nan 0.000 0.437 411 V N 0.063 120.053 119.914 0.127 0.000 2.548 411 V HA -0.175 3.943 4.120 -0.002 0.000 0.249 411 V C 2.735 178.877 176.094 0.081 0.000 1.055 411 V CA 1.531 63.901 62.300 0.118 0.000 1.065 411 V CB -0.657 31.230 31.823 0.107 0.000 0.681 411 V HN 0.442 nan 8.190 nan 0.000 0.462 412 A N 0.224 123.071 122.820 0.046 0.000 1.898 412 A HA -0.071 4.248 4.320 -0.002 0.000 0.216 412 A C 1.063 178.615 177.584 -0.052 0.000 1.181 412 A CA 1.288 53.328 52.037 0.005 0.000 0.620 412 A CB -0.317 18.682 19.000 -0.002 0.000 0.819 412 A HN 0.584 nan 8.150 nan 0.000 0.442 413 N N 0.323 118.950 118.700 -0.121 0.000 2.443 413 N HA 0.482 5.221 4.740 -0.002 0.000 0.269 413 N C -3.093 172.154 175.510 -0.437 0.000 0.985 413 N CA -1.716 51.160 53.050 -0.290 0.000 0.921 413 N CB 1.072 39.317 38.487 -0.403 0.000 1.195 413 N HN 0.061 nan 8.380 nan 0.000 0.492 414 P HA 0.199 nan 4.420 nan 0.000 0.272 414 P C -0.510 176.520 177.300 -0.450 0.000 1.223 414 P CA -0.071 62.822 63.100 -0.346 0.000 0.784 414 P CB 0.675 32.096 31.700 -0.466 0.000 0.923 421 A N 1.279 124.074 122.820 -0.042 0.000 1.902 421 A HA 0.513 4.832 4.320 -0.002 0.000 0.217 421 A C 1.865 179.439 177.584 -0.017 0.000 1.181 421 A CA 1.824 53.846 52.037 -0.024 0.000 0.623 421 A CB -0.491 18.505 19.000 -0.006 0.000 0.818 421 A HN 1.877 nan 8.150 nan 0.000 0.443 431 A N 1.778 124.604 122.820 0.009 0.000 1.917 431 A HA 0.124 4.443 4.320 -0.002 0.000 0.219 431 A C 2.511 180.076 177.584 -0.032 0.000 1.182 431 A CA 3.246 55.274 52.037 -0.014 0.000 0.633 431 A CB -1.053 17.938 19.000 -0.015 0.000 0.819 431 A HN 0.631 nan 8.150 nan 0.000 0.448 432 A N -0.440 122.364 122.820 -0.027 0.000 2.024 432 A HA -0.107 4.211 4.320 -0.002 0.000 0.220 432 A C 1.499 179.063 177.584 -0.033 0.000 1.164 432 A CA 0.884 52.888 52.037 -0.055 0.000 0.643 432 A CB -0.315 18.641 19.000 -0.073 0.000 0.806 432 A HN 0.567 nan 8.150 nan 0.000 0.451 433 R N 0.436 120.923 120.500 -0.022 0.000 2.347 433 R HA 0.285 4.624 4.340 -0.002 0.000 0.304 433 R C -2.614 173.548 176.300 -0.231 0.000 1.072 433 R CA -1.817 54.227 56.100 -0.093 0.000 0.980 433 R CB 0.060 30.330 30.300 -0.049 0.000 0.986 433 R HN 0.171 nan 8.270 nan 0.000 0.448 434 P HA -0.057 nan 4.420 nan 0.000 0.267 434 P C -0.047 176.938 177.300 -0.524 0.000 1.200 434 P CA 0.124 62.917 63.100 -0.512 0.000 0.772 434 P CB 0.593 31.725 31.700 -0.946 0.000 0.855 435 E N 1.687 121.729 120.200 -0.263 0.000 2.204 435 E HA -0.155 4.194 4.350 -0.002 0.000 0.195 435 E C 1.611 178.147 176.600 -0.107 0.000 0.990 435 E CA 1.021 57.339 56.400 -0.136 0.000 0.821 435 E CB -0.257 29.430 29.700 -0.022 0.000 0.750 435 E HN 0.698 nan 8.360 nan 0.000 0.477 436 W N 1.204 122.467 121.300 -0.061 0.000 2.467 436 W HA 0.061 4.721 4.660 -0.001 0.000 0.275 436 W C 0.666 177.150 176.519 -0.059 0.000 1.239 436 W CA -0.452 56.858 57.345 -0.058 0.000 1.266 436 W CB -0.687 28.730 29.460 -0.072 0.000 1.112 436 W HN -0.026 nan 8.180 nan 0.000 0.576 437 L N 3.808 124.522 121.223 -0.849 0.000 2.540 437 L HA 0.031 4.370 4.340 -0.002 0.000 0.276 437 L C 0.274 177.045 176.870 -0.164 0.000 1.212 437 L CA 0.039 54.432 54.840 -0.745 0.000 0.893 437 L CB 0.202 41.639 42.059 -1.037 0.000 1.138 437 L HN -0.115 nan 8.230 nan 0.000 0.491 438 E N 6.236 126.498 120.200 0.103 0.000 2.425 438 E HA 0.107 4.456 4.350 -0.002 0.000 0.258 438 E C -1.667 174.975 176.600 0.069 0.000 1.151 438 E CA -0.704 55.800 56.400 0.173 0.000 0.958 438 E CB -0.127 29.797 29.700 0.373 0.000 0.968 438 E HN 0.516 nan 8.360 nan 0.000 0.451 439 P HA -0.080 nan 4.420 nan 0.000 0.220 439 P C 0.257 177.428 177.300 -0.214 0.000 1.152 439 P CA 1.054 64.096 63.100 -0.096 0.000 0.812 439 P CB 0.280 31.923 31.700 -0.095 0.000 0.792 440 E N -0.573 119.396 120.200 -0.385 0.000 2.031 440 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 440 E C 0.562 176.630 176.600 -0.887 0.000 0.994 440 E CA 0.692 56.650 56.400 -0.737 0.000 0.800 440 E CB -0.715 28.417 29.700 -0.945 0.000 0.752 440 E HN 0.192 nan 8.360 nan 0.000 0.447 448 Y N 0.537 120.775 120.300 -0.104 0.000 2.352 448 Y HA 0.608 5.156 4.550 -0.003 0.000 0.339 448 Y C -0.943 174.921 175.900 -0.060 0.000 0.992 448 Y CA -0.608 57.475 58.100 -0.028 0.000 1.100 448 Y CB 1.106 39.609 38.460 0.072 0.000 1.192 448 Y HN 0.281 nan 8.280 nan 0.000 0.458 449 Y N 5.510 125.491 120.300 -0.532 0.000 2.304 449 Y HA 0.464 5.012 4.550 -0.003 0.000 0.327 449 Y C -0.290 175.331 175.900 -0.465 0.000 1.209 449 Y CA -0.226 57.665 58.100 -0.349 0.000 1.299 449 Y CB 0.732 39.077 38.460 -0.192 0.000 1.249 449 Y HN 0.450 nan 8.280 nan 0.000 0.519 450 L N 1.559 122.848 121.223 0.110 0.000 2.319 450 L HA 0.588 4.926 4.340 -0.002 0.000 0.267 450 L C -0.228 176.777 176.870 0.224 0.000 1.011 450 L CA -0.852 54.081 54.840 0.155 0.000 0.818 450 L CB 2.188 44.383 42.059 0.227 0.000 1.316 450 L HN 0.579 nan 8.230 nan 0.000 0.432 451 T N -0.752 113.880 114.554 0.129 0.000 2.929 451 T HA 0.176 4.525 4.350 -0.002 0.000 0.284 451 T C 0.897 175.638 174.700 0.068 0.000 1.014 451 T CA -0.628 61.483 62.100 0.020 0.000 1.051 451 T CB 1.712 70.583 68.868 0.005 0.000 1.028 451 T HN 0.578 nan 8.240 nan 0.000 0.485 452 E N 0.923 121.148 120.200 0.041 0.000 2.097 452 E HA -0.291 4.058 4.350 -0.002 0.000 0.196 452 E C 2.042 178.675 176.600 0.055 0.000 1.000 452 E CA 1.264 57.699 56.400 0.057 0.000 0.804 452 E CB 0.011 29.735 29.700 0.040 0.000 0.740 452 E HN 0.637 nan 8.360 nan 0.000 0.454 453 Q N 0.783 120.612 119.800 0.048 0.000 2.084 453 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 453 Q C 2.195 178.238 176.000 0.071 0.000 0.978 453 Q CA 1.375 57.212 55.803 0.056 0.000 0.844 453 Q CB 0.091 28.869 28.738 0.067 0.000 0.898 453 Q HN 0.356 nan 8.270 nan 0.000 0.426 454 Q N -0.486 119.367 119.800 0.089 0.000 2.124 454 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 454 Q C 2.044 178.091 176.000 0.080 0.000 0.977 454 Q CA 1.136 56.989 55.803 0.084 0.000 0.850 454 Q CB -0.129 28.667 28.738 0.096 0.000 0.901 454 Q HN 0.460 nan 8.270 nan 0.000 0.429 455 A N 0.991 123.865 122.820 0.090 0.000 1.902 455 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 455 A C 1.950 179.572 177.584 0.062 0.000 1.181 455 A CA 1.633 53.723 52.037 0.090 0.000 0.623 455 A CB -0.497 18.564 19.000 0.100 0.000 0.818 455 A HN 0.372 nan 8.150 nan 0.000 0.443 456 Q N -0.985 118.846 119.800 0.053 0.000 2.311 456 Q HA 0.047 4.386 4.340 -0.002 0.000 0.203 456 Q C 2.063 178.082 176.000 0.031 0.000 0.954 456 Q CA 0.914 56.740 55.803 0.038 0.000 0.885 456 Q CB -0.238 28.520 28.738 0.034 0.000 0.963 456 Q HN 0.635 nan 8.270 nan 0.000 0.471 457 A N 0.568 123.409 122.820 0.036 0.000 1.930 457 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 457 A C 1.879 179.473 177.584 0.016 0.000 1.175 457 A CA 0.904 52.958 52.037 0.029 0.000 0.627 457 A CB -0.427 18.596 19.000 0.037 0.000 0.815 457 A HN 0.435 nan 8.150 nan 0.000 0.443 458 I N -0.541 120.038 120.570 0.015 0.000 2.353 458 I HA -0.192 3.976 4.170 -0.002 0.000 0.248 458 I C 2.237 178.349 176.117 -0.008 0.000 1.119 458 I CA 0.856 62.152 61.300 -0.007 0.000 1.417 458 I CB -0.237 37.754 38.000 -0.016 0.000 1.078 458 I HN 0.267 nan 8.210 nan 0.000 0.421 459 L N 0.205 121.432 121.223 0.007 0.000 2.217 459 L HA -0.184 4.154 4.340 -0.002 0.000 0.211 459 L C 1.869 178.740 176.870 0.003 0.000 1.107 459 L CA 1.085 55.928 54.840 0.005 0.000 0.783 459 L CB -0.395 41.674 42.059 0.017 0.000 0.919 459 L HN 0.224 nan 8.230 nan 0.000 0.442 460 D N -0.309 120.095 120.400 0.006 0.000 2.213 460 D HA 0.039 4.678 4.640 -0.002 0.000 0.205 460 D C 1.002 177.303 176.300 0.001 0.000 0.961 460 D CA 0.263 54.267 54.000 0.006 0.000 0.853 460 D CB 0.054 40.861 40.800 0.011 0.000 0.967 460 D HN 0.070 nan 8.370 nan 0.000 0.496 461 L N 1.759 122.981 121.223 -0.002 0.000 2.593 461 L HA -0.083 4.256 4.340 -0.002 0.000 0.287 461 L C 1.078 177.943 176.870 -0.009 0.000 1.243 461 L CA 0.530 55.367 54.840 -0.006 0.000 0.890 461 L CB 0.420 42.471 42.059 -0.013 0.000 1.134 461 L HN -0.072 nan 8.230 nan 0.000 0.502 462 R N 3.000 123.496 120.500 -0.007 0.000 2.531 462 R HA 0.257 4.596 4.340 -0.002 0.000 0.260 462 R C 1.059 177.352 176.300 -0.012 0.000 1.144 462 R CA -0.817 55.278 56.100 -0.007 0.000 1.171 462 R CB 0.482 30.780 30.300 -0.004 0.000 1.199 462 R HN 0.578 nan 8.270 nan 0.000 0.594 463 L N 0.917 122.134 121.223 -0.011 0.000 2.395 463 L HA -0.092 4.247 4.340 -0.002 0.000 0.218 463 L C 2.067 178.930 176.870 -0.012 0.000 1.130 463 L CA 1.114 55.945 54.840 -0.014 0.000 0.826 463 L CB -0.302 41.749 42.059 -0.014 0.000 0.941 463 L HN 0.605 nan 8.230 nan 0.000 0.451 464 Q N -0.041 119.754 119.800 -0.008 0.000 2.172 464 Q HA -0.111 4.228 4.340 -0.002 0.000 0.200 464 Q C 1.861 177.858 176.000 -0.004 0.000 0.964 464 Q CA 0.789 56.589 55.803 -0.005 0.000 0.855 464 Q CB 0.151 28.888 28.738 -0.003 0.000 0.918 464 Q HN 0.300 nan 8.270 nan 0.000 0.444 465 K N 0.765 121.162 120.400 -0.005 0.000 2.362 465 K HA -0.050 4.268 4.320 -0.002 0.000 0.200 465 K C 1.895 178.492 176.600 -0.004 0.000 1.046 465 K CA 0.623 56.909 56.287 -0.002 0.000 0.952 465 K CB -0.084 32.414 32.500 -0.002 0.000 0.753 465 K HN 0.291 nan 8.250 nan 0.000 0.466 466 L N 1.558 122.773 121.223 -0.013 0.000 2.191 466 L HA -0.103 4.236 4.340 -0.002 0.000 0.212 466 L C 1.243 178.104 176.870 -0.016 0.000 1.103 466 L CA 0.760 55.587 54.840 -0.022 0.000 0.769 466 L CB -1.337 40.705 42.059 -0.029 0.000 0.908 466 L HN 0.201 nan 8.230 nan 0.000 0.438 467 T N -1.714 112.836 114.554 -0.007 0.000 2.934 467 T HA -0.022 4.327 4.350 -0.002 0.000 0.321 467 T C 1.316 176.022 174.700 0.010 0.000 1.080 467 T CA 0.014 62.113 62.100 -0.002 0.000 1.132 467 T CB 1.017 69.886 68.868 0.001 0.000 1.039 467 T HN 0.314 nan 8.240 nan 0.000 0.543 468 G N 1.002 109.808 108.800 0.009 0.000 2.776 468 G HA2 0.114 4.073 3.960 -0.002 0.000 0.209 468 G HA3 0.114 4.073 3.960 -0.002 0.000 0.209 468 G C 1.031 175.964 174.900 0.055 0.000 1.145 468 G CA 0.091 45.208 45.100 0.028 0.000 0.791 468 G HN 0.678 nan 8.290 nan 0.000 0.530 469 L N -0.530 120.714 121.223 0.035 0.000 2.408 469 L HA 0.323 4.662 4.340 -0.002 0.000 0.215 469 L C 2.203 179.086 176.870 0.021 0.000 1.081 469 L CA 0.775 55.630 54.840 0.025 0.000 0.840 469 L CB 0.115 42.181 42.059 0.012 0.000 1.002 469 L HN -0.003 nan 8.230 nan 0.000 0.468 470 E N -1.015 119.204 120.200 0.030 0.000 2.152 470 E HA -0.233 4.115 4.350 -0.002 0.000 0.192 470 E C 1.861 178.480 176.600 0.031 0.000 0.983 470 E CA 1.053 57.466 56.400 0.022 0.000 0.818 470 E CB -0.275 29.438 29.700 0.021 0.000 0.758 470 E HN 0.632 nan 8.360 nan 0.000 0.467 471 H N 1.908 120.960 119.070 -0.031 0.000 2.267 471 H HA -0.077 4.477 4.556 -0.002 0.000 0.297 471 H C 1.776 177.082 175.328 -0.037 0.000 1.080 471 H CA 2.281 58.304 56.048 -0.042 0.000 1.278 471 H CB 0.040 29.772 29.762 -0.050 0.000 1.365 471 H HN 0.113 nan 8.280 nan 0.000 0.489 472 E N 0.267 120.312 120.200 -0.259 0.000 2.153 472 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 472 E C 2.221 178.715 176.600 -0.178 0.000 0.988 472 E CA 0.990 57.219 56.400 -0.286 0.000 0.811 472 E CB 0.023 29.661 29.700 -0.103 0.000 0.746 472 E HN 0.542 nan 8.360 nan 0.000 0.466 473 K N 0.609 120.949 120.400 -0.100 0.000 2.025 473 K HA -0.093 4.225 4.320 -0.002 0.000 0.207 473 K C 2.254 178.821 176.600 -0.055 0.000 1.049 473 K CA 0.887 57.140 56.287 -0.057 0.000 0.933 473 K CB -0.129 32.356 32.500 -0.026 0.000 0.714 473 K HN 0.124 nan 8.250 nan 0.000 0.438 474 L N 1.093 122.276 121.223 -0.066 0.000 2.131 474 L HA -0.178 4.160 4.340 -0.002 0.000 0.210 474 L C 2.287 179.133 176.870 -0.040 0.000 1.092 474 L CA 0.907 55.727 54.840 -0.035 0.000 0.759 474 L CB -0.539 41.506 42.059 -0.024 0.000 0.903 474 L HN 0.183 nan 8.230 nan 0.000 0.435 475 L N -0.390 120.748 121.223 -0.142 0.000 2.127 475 L HA -0.237 4.102 4.340 -0.002 0.000 0.211 475 L C 2.178 179.033 176.870 -0.025 0.000 1.089 475 L CA 1.028 55.783 54.840 -0.141 0.000 0.757 475 L CB -0.671 41.227 42.059 -0.268 0.000 0.899 475 L HN 0.309 nan 8.230 nan 0.000 0.434 476 D N -0.177 120.206 120.400 -0.027 0.000 2.084 476 D HA -0.201 4.437 4.640 -0.002 0.000 0.196 476 D C 1.988 178.311 176.300 0.039 0.000 0.985 476 D CA 1.081 55.083 54.000 0.004 0.000 0.826 476 D CB -0.186 40.607 40.800 -0.011 0.000 0.978 476 D HN 0.328 nan 8.370 nan 0.000 0.456 477 E N -0.292 119.930 120.200 0.038 0.000 2.049 477 E HA -0.267 4.082 4.350 -0.002 0.000 0.198 477 E C 2.156 178.795 176.600 0.065 0.000 1.007 477 E CA 1.033 57.458 56.400 0.043 0.000 0.809 477 E CB -0.261 29.462 29.700 0.039 0.000 0.749 477 E HN 0.350 nan 8.360 nan 0.000 0.450 478 Y N 1.249 121.532 120.300 -0.028 0.000 2.030 478 Y HA -0.295 4.253 4.550 -0.002 0.000 0.274 478 Y C 2.228 178.117 175.900 -0.019 0.000 1.153 478 Y CA 2.511 60.596 58.100 -0.025 0.000 1.115 478 Y CB -0.066 38.371 38.460 -0.040 0.000 0.969 478 Y HN -0.054 nan 8.280 nan 0.000 0.488 479 K N -0.112 120.456 120.400 0.280 0.000 2.103 479 K HA -0.253 4.066 4.320 -0.002 0.000 0.207 479 K C 2.099 178.724 176.600 0.042 0.000 1.048 479 K CA 1.756 58.143 56.287 0.168 0.000 0.930 479 K CB -0.257 32.317 32.500 0.123 0.000 0.716 479 K HN 0.495 nan 8.250 nan 0.000 0.444 480 E N 0.974 121.189 120.200 0.025 0.000 2.274 480 E HA -0.109 4.239 4.350 -0.002 0.000 0.194 480 E C 1.798 178.384 176.600 -0.024 0.000 0.996 480 E CA 0.416 56.817 56.400 0.003 0.000 0.840 480 E CB 0.142 29.847 29.700 0.008 0.000 0.772 480 E HN 0.257 nan 8.360 nan 0.000 0.491 481 L N 0.338 121.524 121.223 -0.061 0.000 2.179 481 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 481 L C 2.349 179.151 176.870 -0.114 0.000 1.096 481 L CA 0.370 55.153 54.840 -0.094 0.000 0.779 481 L CB -0.203 41.770 42.059 -0.143 0.000 0.922 481 L HN 0.215 nan 8.230 nan 0.000 0.443 482 L N -0.359 120.779 121.223 -0.142 0.000 2.012 482 L HA -0.250 4.088 4.340 -0.002 0.000 0.210 482 L C 2.202 179.043 176.870 -0.048 0.000 1.073 482 L CA 1.324 56.100 54.840 -0.105 0.000 0.748 482 L CB -0.725 41.291 42.059 -0.071 0.000 0.891 482 L HN 0.322 nan 8.230 nan 0.000 0.431 483 D N -0.499 119.884 120.400 -0.027 0.000 2.221 483 D HA -0.244 4.395 4.640 -0.002 0.000 0.204 483 D C 2.099 178.390 176.300 -0.014 0.000 0.982 483 D CA 1.289 55.281 54.000 -0.012 0.000 0.857 483 D CB 0.029 40.827 40.800 -0.003 0.000 0.934 483 D HN 0.492 nan 8.370 nan 0.000 0.475 484 Q N 0.651 120.438 119.800 -0.021 0.000 2.062 484 Q HA -0.082 4.257 4.340 -0.002 0.000 0.196 484 Q C 2.644 178.635 176.000 -0.015 0.000 0.967 484 Q CA 0.604 56.399 55.803 -0.014 0.000 0.832 484 Q CB 0.030 28.761 28.738 -0.012 0.000 0.899 484 Q HN 0.413 nan 8.270 nan 0.000 0.442 485 I N -1.401 119.151 120.570 -0.030 0.000 2.264 485 I HA -0.155 4.013 4.170 -0.002 0.000 0.248 485 I C 2.244 178.350 176.117 -0.019 0.000 1.111 485 I CA 1.548 62.831 61.300 -0.028 0.000 1.382 485 I CB -0.652 37.319 38.000 -0.048 0.000 1.060 485 I HN 0.127 nan 8.210 nan 0.000 0.418 486 A N 0.998 123.807 122.820 -0.019 0.000 1.933 486 A HA -0.241 4.077 4.320 -0.002 0.000 0.218 486 A C 2.244 179.824 177.584 -0.006 0.000 1.175 486 A CA 2.116 54.147 52.037 -0.011 0.000 0.628 486 A CB -0.672 18.323 19.000 -0.008 0.000 0.814 486 A HN 0.607 nan 8.150 nan 0.000 0.444 487 E N 0.203 120.400 120.200 -0.005 0.000 2.072 487 E HA -0.067 4.282 4.350 -0.002 0.000 0.190 487 E C 1.836 178.437 176.600 0.001 0.000 0.982 487 E CA 1.046 57.445 56.400 -0.001 0.000 0.803 487 E CB -0.416 29.284 29.700 0.001 0.000 0.755 487 E HN 0.576 nan 8.360 nan 0.000 0.453 488 L N 0.071 121.295 121.223 0.002 0.000 2.042 488 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 488 L C 2.512 179.385 176.870 0.004 0.000 1.076 488 L CA 1.021 55.865 54.840 0.007 0.000 0.749 488 L CB -0.471 41.595 42.059 0.011 0.000 0.893 488 L HN 0.214 nan 8.230 nan 0.000 0.432 489 L N -0.736 120.487 121.223 -0.000 0.000 2.083 489 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 489 L C 2.786 179.656 176.870 -0.001 0.000 1.083 489 L CA 1.190 56.029 54.840 -0.001 0.000 0.752 489 L CB -0.474 41.582 42.059 -0.004 0.000 0.899 489 L HN 0.189 nan 8.230 nan 0.000 0.433 490 R N 0.016 120.516 120.500 -0.001 0.000 2.127 490 R HA -0.133 4.206 4.340 -0.002 0.000 0.238 490 R C 2.226 178.526 176.300 -0.001 0.000 1.134 490 R CA 1.301 57.400 56.100 -0.001 0.000 0.975 490 R CB -0.338 29.961 30.300 -0.001 0.000 0.865 490 R HN 0.359 nan 8.270 nan 0.000 0.447 491 I N 0.428 120.998 120.570 -0.000 0.000 2.233 491 I HA -0.247 3.921 4.170 -0.002 0.000 0.243 491 I C 2.145 178.261 176.117 -0.001 0.000 1.093 491 I CA 1.167 62.467 61.300 -0.001 0.000 1.380 491 I CB -0.225 37.776 38.000 0.001 0.000 1.067 491 I HN 0.126 nan 8.210 nan 0.000 0.413 492 L N 0.531 121.754 121.223 0.002 0.000 2.083 492 L HA -0.125 4.213 4.340 -0.002 0.000 0.209 492 L C 2.638 179.509 176.870 0.000 0.000 1.083 492 L CA 1.500 56.341 54.840 0.002 0.000 0.752 492 L CB -1.029 41.033 42.059 0.006 0.000 0.899 492 L HN 0.320 nan 8.230 nan 0.000 0.433 493 G N -1.223 107.577 108.800 -0.000 0.000 2.434 493 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.214 493 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.214 493 G C 0.932 175.830 174.900 -0.003 0.000 1.202 493 G CA 0.446 45.546 45.100 -0.001 0.000 0.788 493 G HN 0.289 nan 8.290 nan 0.000 0.539 494 S N 0.896 116.594 115.700 -0.004 0.000 2.455 494 S HA 0.480 4.949 4.470 -0.002 0.000 0.278 494 S C 1.435 176.031 174.600 -0.007 0.000 1.216 494 S CA 0.316 58.512 58.200 -0.005 0.000 1.055 494 S CB 1.125 64.322 63.200 -0.005 0.000 0.939 494 S HN 0.531 nan 8.310 nan 0.000 0.494 495 A N 4.501 127.316 122.820 -0.008 0.000 2.016 495 A HA 0.041 4.359 4.320 -0.002 0.000 0.217 495 A C 1.685 179.261 177.584 -0.013 0.000 1.162 495 A CA 1.102 53.133 52.037 -0.010 0.000 0.662 495 A CB -0.339 18.656 19.000 -0.009 0.000 0.812 495 A HN 0.784 nan 8.150 nan 0.000 0.450 496 D N -0.829 119.563 120.400 -0.013 0.000 2.234 496 D HA -0.053 4.586 4.640 -0.002 0.000 0.205 496 D C 2.054 178.346 176.300 -0.014 0.000 0.962 496 D CA 0.777 54.767 54.000 -0.016 0.000 0.855 496 D CB -0.120 40.670 40.800 -0.015 0.000 0.951 496 D HN 0.324 nan 8.370 nan 0.000 0.500 497 R N 0.895 121.388 120.500 -0.012 0.000 2.075 497 R HA 0.021 4.360 4.340 -0.002 0.000 0.232 497 R C 1.094 177.386 176.300 -0.012 0.000 1.126 497 R CA 0.442 56.536 56.100 -0.010 0.000 0.963 497 R CB -0.872 29.423 30.300 -0.007 0.000 0.858 497 R HN 0.191 nan 8.270 nan 0.000 0.435 501 V N 2.098 122.004 119.914 -0.013 0.000 2.427 501 V HA -0.175 3.944 4.120 -0.002 0.000 0.248 501 V C 2.253 178.337 176.094 -0.017 0.000 1.051 501 V CA 1.616 63.908 62.300 -0.012 0.000 1.048 501 V CB -0.385 31.430 31.823 -0.013 0.000 0.666 501 V HN 0.249 nan 8.190 nan 0.000 0.456 502 I N -0.158 120.396 120.570 -0.028 0.000 2.179 502 I HA -0.251 3.917 4.170 -0.002 0.000 0.242 502 I C 2.791 178.896 176.117 -0.019 0.000 1.088 502 I CA 1.652 62.928 61.300 -0.039 0.000 1.357 502 I CB -0.445 37.519 38.000 -0.061 0.000 1.051 502 I HN 0.235 nan 8.210 nan 0.000 0.409 503 R N 0.649 121.142 120.500 -0.012 0.000 2.096 503 R HA -0.175 4.164 4.340 -0.002 0.000 0.235 503 R C 2.106 178.407 176.300 0.003 0.000 1.127 503 R CA 1.322 57.421 56.100 -0.002 0.000 0.968 503 R CB -0.274 30.022 30.300 -0.006 0.000 0.861 503 R HN 0.485 nan 8.270 nan 0.000 0.440 504 E N 0.495 120.695 120.200 0.000 0.000 2.106 504 E HA -0.172 4.176 4.350 -0.002 0.000 0.192 504 E C 1.784 178.391 176.600 0.012 0.000 0.984 504 E CA 0.955 57.358 56.400 0.004 0.000 0.806 504 E CB 0.094 29.795 29.700 0.002 0.000 0.750 504 E HN 0.438 nan 8.360 nan 0.000 0.458 505 E N 0.602 120.809 120.200 0.012 0.000 2.107 505 E HA -0.115 4.234 4.350 -0.002 0.000 0.191 505 E C 2.185 178.811 176.600 0.044 0.000 0.982 505 E CA 0.541 56.956 56.400 0.025 0.000 0.809 505 E CB 0.039 29.747 29.700 0.015 0.000 0.756 505 E HN 0.232 nan 8.360 nan 0.000 0.459 506 L N 0.942 122.191 121.223 0.043 0.000 2.093 506 L HA -0.187 4.151 4.340 -0.002 0.000 0.208 506 L C 2.240 179.135 176.870 0.041 0.000 1.085 506 L CA 1.241 56.118 54.840 0.062 0.000 0.755 506 L CB -0.392 41.707 42.059 0.067 0.000 0.904 506 L HN 0.131 nan 8.230 nan 0.000 0.435 507 E N 0.108 120.323 120.200 0.025 0.000 2.072 507 E HA -0.253 4.096 4.350 -0.002 0.000 0.191 507 E C 2.093 178.704 176.600 0.018 0.000 0.985 507 E CA 0.964 57.373 56.400 0.015 0.000 0.801 507 E CB -0.181 29.523 29.700 0.007 0.000 0.750 507 E HN 0.222 nan 8.360 nan 0.000 0.452 508 L N 0.762 122.000 121.223 0.024 0.000 2.127 508 L HA -0.151 4.188 4.340 -0.002 0.000 0.211 508 L C 2.069 178.971 176.870 0.054 0.000 1.089 508 L CA 1.320 56.174 54.840 0.024 0.000 0.757 508 L CB -0.101 41.977 42.059 0.032 0.000 0.899 508 L HN -0.042 nan 8.230 nan 0.000 0.434 509 V N -0.473 119.495 119.914 0.090 0.000 2.488 509 V HA -0.169 3.950 4.120 -0.002 0.000 0.246 509 V C 2.707 178.877 176.094 0.126 0.000 1.046 509 V CA 1.739 64.139 62.300 0.166 0.000 1.053 509 V CB -0.624 31.263 31.823 0.106 0.000 0.679 509 V HN 0.491 nan 8.190 nan 0.000 0.458 510 R N -0.050 120.481 120.500 0.051 0.000 2.115 510 R HA -0.175 4.164 4.340 -0.002 0.000 0.230 510 R C 2.259 178.567 176.300 0.013 0.000 1.111 510 R CA 1.776 57.890 56.100 0.024 0.000 0.976 510 R CB 0.005 30.309 30.300 0.006 0.000 0.870 510 R HN 0.685 nan 8.270 nan 0.000 0.445 511 E N -0.042 120.154 120.200 -0.007 0.000 2.060 511 E HA -0.151 4.198 4.350 -0.002 0.000 0.189 511 E C 1.904 178.440 176.600 -0.106 0.000 0.974 511 E CA 0.620 56.994 56.400 -0.043 0.000 0.808 511 E CB 0.131 29.804 29.700 -0.045 0.000 0.768 511 E HN 0.355 nan 8.360 nan 0.000 0.453 512 Q N -0.963 118.732 119.800 -0.175 0.000 2.119 512 Q HA -0.107 4.232 4.340 -0.002 0.000 0.201 512 Q C 0.989 176.607 176.000 -0.637 0.000 0.972 512 Q CA 1.325 56.846 55.803 -0.469 0.000 0.847 512 Q CB 0.161 28.501 28.738 -0.663 0.000 0.903 512 Q HN 0.312 nan 8.270 nan 0.000 0.433 513 F N -1.376 118.545 119.950 -0.049 0.000 2.706 513 F HA 0.297 4.822 4.527 -0.002 0.000 0.313 513 F C 0.963 176.770 175.800 0.011 0.000 1.096 513 F CA -0.450 57.532 58.000 -0.030 0.000 1.219 513 F CB 0.581 39.540 39.000 -0.067 0.000 1.051 513 F HN -0.134 nan 8.300 nan 0.000 0.568 514 G N 0.984 109.851 108.800 0.111 0.000 2.442 514 G HA2 0.438 4.396 3.960 -0.002 0.000 0.249 514 G HA3 0.438 4.396 3.960 -0.002 0.000 0.249 514 G C -0.814 174.150 174.900 0.106 0.000 1.263 514 G CA -0.049 45.108 45.100 0.096 0.000 0.846 514 G HN 0.213 nan 8.290 nan 0.000 0.555 515 D N -0.388 120.095 120.400 0.138 0.000 2.664 515 D HA 0.344 4.983 4.640 -0.002 0.000 0.292 515 D C -0.436 175.903 176.300 0.065 0.000 1.214 515 D CA -0.919 53.137 54.000 0.092 0.000 0.932 515 D CB 0.776 41.632 40.800 0.093 0.000 1.420 515 D HN 0.220 nan 8.370 nan 0.000 0.471 516 K N 0.140 120.558 120.400 0.029 0.000 2.219 516 K HA 0.268 4.587 4.320 -0.002 0.000 0.258 516 K C 0.615 177.219 176.600 0.007 0.000 1.008 516 K CA -0.457 55.839 56.287 0.014 0.000 0.928 516 K CB 0.785 33.287 32.500 0.002 0.000 0.983 516 K HN 0.566 nan 8.250 nan 0.000 0.484 517 R N 0.603 121.103 120.500 0.000 0.000 2.707 517 R HA 0.064 4.403 4.340 -0.002 0.000 0.270 517 R C 0.650 176.935 176.300 -0.025 0.000 1.083 517 R CA 0.372 56.462 56.100 -0.015 0.000 1.182 517 R CB 0.547 30.836 30.300 -0.018 0.000 1.084 517 R HN 0.642 nan 8.270 nan 0.000 0.528 518 R N -0.430 120.046 120.500 -0.040 0.000 2.428 518 R HA 0.088 4.426 4.340 -0.002 0.000 0.193 518 R C -0.052 176.239 176.300 -0.014 0.000 0.852 518 R CA 0.541 56.626 56.100 -0.026 0.000 1.055 518 R CB 0.483 30.764 30.300 -0.032 0.000 1.343 518 R HN 0.775 nan 8.270 nan 0.000 0.655 519 T N -0.433 114.093 114.554 -0.047 0.000 2.913 519 T HA 0.314 4.663 4.350 -0.002 0.000 0.287 519 T C -0.182 174.494 174.700 -0.039 0.000 1.008 519 T CA -0.665 61.414 62.100 -0.036 0.000 1.067 519 T CB 2.334 71.135 68.868 -0.112 0.000 0.996 519 T HN 0.044 nan 8.240 nan 0.000 0.513 520 E N 1.344 121.537 120.200 -0.011 0.000 2.179 520 E HA 0.496 4.845 4.350 -0.002 0.000 0.275 520 E C -0.986 175.608 176.600 -0.010 0.000 0.945 520 E CA -0.922 55.473 56.400 -0.009 0.000 0.792 520 E CB 1.056 30.761 29.700 0.008 0.000 1.125 520 E HN 0.667 nan 8.360 nan 0.000 0.397 521 I N 3.761 124.324 120.570 -0.012 0.000 2.330 521 I HA 0.205 4.374 4.170 -0.002 0.000 0.289 521 I C -0.268 175.850 176.117 0.002 0.000 1.001 521 I CA -0.539 60.759 61.300 -0.003 0.000 1.193 521 I CB 1.518 39.517 38.000 -0.002 0.000 1.345 521 I HN 0.490 nan 8.210 nan 0.000 0.461 522 T N 2.091 116.648 114.554 0.004 0.000 3.241 522 T HA 0.440 4.789 4.350 -0.002 0.000 0.387 522 T C 0.787 175.487 174.700 0.001 0.000 1.451 522 T CA -0.610 61.490 62.100 0.000 0.000 1.363 522 T CB 1.364 70.229 68.868 -0.006 0.000 1.074 522 T HN 0.623 nan 8.240 nan 0.000 0.598 523 A N 2.684 125.508 122.820 0.007 0.000 2.125 523 A HA 0.145 4.464 4.320 -0.002 0.000 0.219 523 A C 1.128 178.713 177.584 0.003 0.000 1.156 523 A CA 0.877 52.921 52.037 0.011 0.000 0.671 523 A CB -1.023 17.986 19.000 0.015 0.000 0.794 523 A HN 1.083 nan 8.150 nan 0.000 0.459 524 N N 0.000 118.698 118.700 -0.003 0.000 1.763 524 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 524 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 524 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 524 N HN 0.000 nan 8.380 nan 0.000 0.667