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 1svv_1_A DATA FIRST_RESID 15 DATA SEQUENCE PYSFVNDYSV GXHPKILDLX ARDNXTQHAG YGQDSHCAKA ARLIGELLER DATA SEQUENCE PDADVHFISG GTQTNLIACS LALRPWEAVI ATQLGHISTH ETGAIEATGH DATA SEQUENCE KVVTAPCPDG KLRVADIESA LHENRSEHXV IPKLVYISNT TEVGTQYTKQ DATA SEQUENCE ELEDISASCK EHGLYLFLDG ARLASALSSP VNDLTLADIA RLTDXFYIGA DATA SEQUENCE TKAGGXFGEA LIILNDALKP NARHLIKQRG ALXAKGWLLG IQFEVLXKDN DATA SEQUENCE LFFELGAHSN KXAAILKAGL EACGIRLAWP SASNQLFPIL ENTXIAELNN DATA SEQUENCE DFDXYTVEPL KDGTCIXRLC TSWATEEKEC HRFVEVLKRL 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 15 P HA 0.000 nan 4.420 nan 0.000 0.216 15 P C 0.000 177.249 177.300 -0.085 0.000 1.155 15 P CA 0.000 63.036 63.100 -0.107 0.000 0.800 15 P CB 0.000 31.652 31.700 -0.079 0.000 0.726 16 Y N 1.441 121.607 120.300 -0.222 0.000 2.377 16 Y HA 0.475 5.025 4.550 -0.000 0.000 0.330 16 Y C 0.604 176.382 175.900 -0.204 0.000 1.108 16 Y CA 0.234 58.215 58.100 -0.198 0.000 1.308 16 Y CB 1.059 39.423 38.460 -0.161 0.000 1.216 16 Y HN 0.328 nan 8.280 nan 0.000 0.518 17 S N 5.672 120.748 115.700 -1.040 0.000 2.438 17 S HA 0.371 4.841 4.470 -0.000 0.000 0.293 17 S C -0.492 173.593 174.600 -0.859 0.000 1.141 17 S CA -0.543 57.245 58.200 -0.687 0.000 1.080 17 S CB -0.145 62.764 63.200 -0.484 0.000 0.978 17 S HN 0.594 nan 8.310 nan 0.000 0.479 18 F N 4.037 123.875 119.950 -0.187 0.000 2.772 18 F HA 0.299 4.825 4.527 -0.000 0.000 0.302 18 F C 1.435 177.130 175.800 -0.174 0.000 1.136 18 F CA -0.302 57.590 58.000 -0.181 0.000 1.322 18 F CB 0.096 38.994 39.000 -0.170 0.000 0.967 18 F HN 0.448 nan 8.300 nan 0.000 0.513 19 V N 0.590 120.461 119.914 -0.072 0.000 2.358 19 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 19 V C 0.666 176.647 176.094 -0.188 0.000 1.047 19 V CA 1.715 63.971 62.300 -0.073 0.000 1.035 19 V CB -0.656 31.115 31.823 -0.088 0.000 0.658 19 V HN 0.583 nan 8.190 nan 0.000 0.452 20 N N -1.131 117.385 118.700 -0.306 0.000 3.039 20 N HA 0.219 4.959 4.740 -0.000 0.000 0.257 20 N C -1.208 174.088 175.510 -0.357 0.000 1.497 20 N CA -0.253 52.542 53.050 -0.424 0.000 0.861 20 N CB 0.501 38.442 38.487 -0.910 0.000 1.479 20 N HN 0.005 nan 8.380 nan 0.000 0.547 21 D N -1.725 118.539 120.400 -0.226 0.000 2.587 21 D HA 0.137 4.777 4.640 -0.000 0.000 0.233 21 D C -0.654 175.720 176.300 0.122 0.000 1.213 21 D CA -0.221 53.762 54.000 -0.028 0.000 0.827 21 D CB -0.868 39.986 40.800 0.089 0.000 1.006 21 D HN 0.650 nan 8.370 nan 0.000 0.490 22 Y N -3.035 117.261 120.300 -0.007 0.000 2.712 22 Y HA 0.550 5.100 4.550 -0.000 0.000 0.287 22 Y C 0.333 176.224 175.900 -0.015 0.000 0.944 22 Y CA -0.991 57.126 58.100 0.029 0.000 1.122 22 Y CB 0.032 38.518 38.460 0.042 0.000 1.182 22 Y HN -0.136 nan 8.280 nan 0.000 0.632 23 S N -0.113 115.511 115.700 -0.127 0.000 2.512 23 S HA 0.311 4.781 4.470 -0.000 0.000 0.216 23 S C 0.363 174.903 174.600 -0.101 0.000 1.006 23 S CA -0.001 58.104 58.200 -0.158 0.000 0.915 23 S CB 0.680 63.715 63.200 -0.275 0.000 0.824 23 S HN 0.238 nan 8.310 nan 0.000 0.497 24 V N 1.324 121.203 119.914 -0.058 0.000 2.769 24 V HA 0.674 4.794 4.120 -0.000 0.000 0.312 24 V C 0.873 177.054 176.094 0.146 0.000 1.061 24 V CA -0.985 61.304 62.300 -0.019 0.000 0.931 24 V CB 1.439 33.156 31.823 -0.177 0.000 1.010 24 V HN 0.341 nan 8.190 nan 0.000 0.433 28 P HA -0.121 nan 4.420 nan 0.000 0.216 28 P C 1.054 178.313 177.300 -0.068 0.000 1.150 28 P CA 1.488 64.469 63.100 -0.198 0.000 0.843 28 P CB 0.296 31.854 31.700 -0.237 0.000 0.787 29 K N -1.039 119.401 120.400 0.067 0.000 2.211 29 K HA -0.034 4.285 4.320 -0.000 0.000 0.203 29 K C 2.041 178.659 176.600 0.031 0.000 1.050 29 K CA 0.877 57.225 56.287 0.102 0.000 0.945 29 K CB -0.399 32.213 32.500 0.186 0.000 0.732 29 K HN 0.178 nan 8.250 nan 0.000 0.451 30 I N 0.534 121.109 120.570 0.008 0.000 2.233 30 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 30 I C 2.182 178.265 176.117 -0.057 0.000 1.093 30 I CA 0.603 61.867 61.300 -0.060 0.000 1.380 30 I CB -0.134 37.800 38.000 -0.109 0.000 1.067 30 I HN 0.091 nan 8.210 nan 0.000 0.413 31 L N 0.888 122.081 121.223 -0.051 0.000 2.042 31 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 31 L C 2.199 179.051 176.870 -0.030 0.000 1.076 31 L CA 2.020 56.832 54.840 -0.046 0.000 0.749 31 L CB -0.779 41.255 42.059 -0.041 0.000 0.893 31 L HN 0.330 nan 8.230 nan 0.000 0.432 32 D N -0.686 119.701 120.400 -0.022 0.000 2.117 32 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 32 D C 1.339 177.635 176.300 -0.007 0.000 0.982 32 D CA 0.550 54.544 54.000 -0.010 0.000 0.828 32 D CB 0.035 40.834 40.800 -0.002 0.000 0.967 32 D HN 0.222 nan 8.370 nan 0.000 0.464 36 R N 0.690 121.206 120.500 0.028 0.000 2.189 36 R HA -0.034 4.306 4.340 -0.000 0.000 0.218 36 R C 1.001 177.334 176.300 0.055 0.000 1.074 36 R CA 1.571 57.691 56.100 0.034 0.000 0.991 36 R CB -0.265 30.052 30.300 0.029 0.000 0.883 36 R HN 0.653 nan 8.270 nan 0.000 0.457 37 D N 0.217 120.664 120.400 0.077 0.000 2.346 37 D HA -0.036 4.604 4.640 -0.000 0.000 0.206 37 D C 0.591 176.982 176.300 0.151 0.000 1.001 37 D CA -0.020 54.061 54.000 0.135 0.000 0.871 37 D CB 0.120 41.018 40.800 0.163 0.000 0.943 37 D HN -0.013 nan 8.370 nan 0.000 0.518 41 Q N 1.643 121.110 119.800 -0.555 0.000 2.243 41 Q HA 0.503 4.843 4.340 -0.000 0.000 0.252 41 Q C -0.734 174.755 176.000 -0.852 0.000 0.909 41 Q CA -0.733 54.746 55.803 -0.540 0.000 0.922 41 Q CB 0.960 29.527 28.738 -0.285 0.000 1.215 41 Q HN 0.517 nan 8.270 nan 0.000 0.427 42 H N -0.204 118.530 119.070 -0.560 0.000 2.851 42 H HA 0.435 4.990 4.556 -0.000 0.000 0.372 42 H C -0.818 174.296 175.328 -0.356 0.000 1.158 42 H CA -0.647 55.014 56.048 -0.645 0.000 1.159 42 H CB 1.842 30.719 29.762 -1.475 0.000 1.757 42 H HN 0.783 nan 8.280 nan 0.000 0.546 43 A N 1.581 124.380 122.820 -0.034 0.000 2.386 43 A HA 0.527 4.847 4.320 -0.000 0.000 0.248 43 A C 0.922 178.603 177.584 0.162 0.000 1.082 43 A CA 0.346 52.415 52.037 0.054 0.000 0.789 43 A CB 0.118 19.154 19.000 0.061 0.000 1.025 43 A HN 0.731 nan 8.150 nan 0.000 0.490 44 G N -1.408 107.487 108.800 0.157 0.000 2.547 44 G HA2 0.461 4.421 3.960 -0.000 0.000 0.291 44 G HA3 0.461 4.421 3.960 -0.000 0.000 0.291 44 G C -0.524 174.435 174.900 0.099 0.000 1.211 44 G CA -0.269 44.864 45.100 0.055 0.000 0.950 44 G HN 1.001 nan 8.290 nan 0.000 0.504 45 Y N -1.524 118.858 120.300 0.136 0.000 3.929 45 Y HA -0.221 4.329 4.550 -0.000 0.000 0.225 45 Y C 1.874 177.825 175.900 0.086 0.000 1.200 45 Y CA 1.317 59.460 58.100 0.072 0.000 1.791 45 Y CB -1.581 36.901 38.460 0.036 0.000 1.561 45 Y HN 1.928 nan 8.280 nan 0.000 0.657 46 G N -0.849 108.067 108.800 0.194 0.000 2.148 46 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 46 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 46 G C 0.640 175.648 174.900 0.180 0.000 0.981 46 G CA 0.439 45.656 45.100 0.196 0.000 0.670 46 G HN 0.421 nan 8.290 nan 0.000 0.528 47 Q N 0.821 120.724 119.800 0.172 0.000 2.228 47 Q HA 0.207 4.547 4.340 -0.000 0.000 0.211 47 Q C 0.750 176.807 176.000 0.094 0.000 0.890 47 Q CA 1.113 56.992 55.803 0.126 0.000 0.953 47 Q CB 0.076 28.887 28.738 0.121 0.000 1.053 47 Q HN 0.941 nan 8.270 nan 0.000 0.471 48 D N -2.285 118.176 120.400 0.102 0.000 2.487 48 D HA 0.197 4.837 4.640 -0.000 0.000 0.262 48 D C 0.748 177.040 176.300 -0.013 0.000 1.130 48 D CA -0.667 53.359 54.000 0.042 0.000 1.038 48 D CB 0.636 41.467 40.800 0.052 0.000 1.142 48 D HN -0.305 nan 8.370 nan 0.000 0.575 49 S N -1.611 114.017 115.700 -0.119 0.000 2.382 49 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 49 S C 1.558 176.044 174.600 -0.190 0.000 1.027 49 S CA 0.815 58.905 58.200 -0.183 0.000 0.991 49 S CB -0.536 62.492 63.200 -0.288 0.000 0.823 49 S HN 0.427 nan 8.310 nan 0.000 0.469 50 H N -0.260 118.796 119.070 -0.023 0.000 2.363 50 H HA 0.010 4.566 4.556 -0.000 0.000 0.301 50 H C 2.524 177.826 175.328 -0.044 0.000 1.074 50 H CA 1.310 57.338 56.048 -0.033 0.000 1.354 50 H CB -0.934 28.802 29.762 -0.044 0.000 1.397 50 H HN 0.434 nan 8.280 nan 0.000 0.516 51 C N 0.964 120.318 119.300 0.089 0.000 2.429 51 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 51 C C 3.158 178.261 174.990 0.188 0.000 1.262 51 C CA 0.829 59.905 59.018 0.097 0.000 1.733 51 C CB -1.032 26.830 27.740 0.204 0.000 2.010 51 C HN 0.631 nan 8.230 nan 0.000 0.483 52 A N 0.506 123.391 122.820 0.107 0.000 1.902 52 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 52 A C 2.263 179.888 177.584 0.069 0.000 1.181 52 A CA 2.388 54.470 52.037 0.076 0.000 0.623 52 A CB -0.680 18.339 19.000 0.033 0.000 0.818 52 A HN 0.485 nan 8.150 nan 0.000 0.443 53 K N -0.399 120.035 120.400 0.058 0.000 2.025 53 K HA 0.023 4.343 4.320 -0.000 0.000 0.207 53 K C 2.336 178.984 176.600 0.080 0.000 1.049 53 K CA 1.563 57.885 56.287 0.058 0.000 0.933 53 K CB -1.045 31.490 32.500 0.058 0.000 0.714 53 K HN 0.721 nan 8.250 nan 0.000 0.438 54 A N 0.609 123.488 122.820 0.099 0.000 1.902 54 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 54 A C 2.555 180.257 177.584 0.198 0.000 1.181 54 A CA 2.183 54.301 52.037 0.135 0.000 0.623 54 A CB -1.218 17.807 19.000 0.042 0.000 0.818 54 A HN 0.705 nan 8.150 nan 0.000 0.443 55 A N -0.430 122.535 122.820 0.241 0.000 1.902 55 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 55 A C 2.243 179.835 177.584 0.014 0.000 1.181 55 A CA 1.818 53.908 52.037 0.089 0.000 0.623 55 A CB -0.507 18.508 19.000 0.025 0.000 0.818 55 A HN 0.562 nan 8.150 nan 0.000 0.443 56 R N -0.396 120.123 120.500 0.032 0.000 2.083 56 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 56 R C 2.035 178.348 176.300 0.021 0.000 1.137 56 R CA 1.664 57.773 56.100 0.016 0.000 0.951 56 R CB -0.444 29.870 30.300 0.022 0.000 0.851 56 R HN 0.526 nan 8.270 nan 0.000 0.434 57 L N 0.270 121.517 121.223 0.039 0.000 2.042 57 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 57 L C 2.435 179.325 176.870 0.032 0.000 1.076 57 L CA 1.373 56.238 54.840 0.042 0.000 0.749 57 L CB -0.334 41.759 42.059 0.057 0.000 0.893 57 L HN 0.303 nan 8.230 nan 0.000 0.432 58 I N -0.503 120.077 120.570 0.017 0.000 2.315 58 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 58 I C 2.587 178.692 176.117 -0.020 0.000 1.117 58 I CA 1.285 62.573 61.300 -0.020 0.000 1.404 58 I CB -0.686 37.260 38.000 -0.090 0.000 1.071 58 I HN 0.258 nan 8.210 nan 0.000 0.419 59 G N 0.340 109.123 108.800 -0.029 0.000 2.418 59 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 59 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 59 G C 1.509 176.412 174.900 0.005 0.000 1.158 59 G CA 0.647 45.733 45.100 -0.023 0.000 0.771 59 G HN 0.407 nan 8.290 nan 0.000 0.545 60 E N 0.038 120.246 120.200 0.014 0.000 2.072 60 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 60 E C 2.567 179.190 176.600 0.038 0.000 0.985 60 E CA 0.502 56.917 56.400 0.024 0.000 0.801 60 E CB -0.198 29.518 29.700 0.027 0.000 0.750 60 E HN 0.374 nan 8.360 nan 0.000 0.452 61 L N 0.692 121.946 121.223 0.053 0.000 2.083 61 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 61 L C 2.280 179.200 176.870 0.083 0.000 1.083 61 L CA 0.833 55.722 54.840 0.082 0.000 0.752 61 L CB -0.280 41.850 42.059 0.119 0.000 0.899 61 L HN 0.186 nan 8.230 nan 0.000 0.433 62 L N -0.684 120.584 121.223 0.075 0.000 2.478 62 L HA -0.051 4.288 4.340 -0.000 0.000 0.223 62 L C 0.607 177.510 176.870 0.055 0.000 1.140 62 L CA 0.275 55.167 54.840 0.088 0.000 0.842 62 L CB -0.413 41.711 42.059 0.108 0.000 0.953 62 L HN 0.318 nan 8.230 nan 0.000 0.452 63 E N 0.380 120.602 120.200 0.038 0.000 2.539 63 E HA -0.214 4.136 4.350 -0.000 0.000 0.253 63 E C -0.208 176.405 176.600 0.021 0.000 1.145 63 E CA 0.140 56.555 56.400 0.024 0.000 0.738 63 E CB -0.744 28.968 29.700 0.019 0.000 1.308 63 E HN 0.302 nan 8.360 nan 0.000 0.409 64 R N -0.495 120.018 120.500 0.022 0.000 2.644 64 R HA 0.156 4.496 4.340 -0.000 0.000 0.271 64 R C -2.106 174.192 176.300 -0.003 0.000 1.687 64 R CA -1.527 54.582 56.100 0.014 0.000 1.655 64 R CB 0.613 30.931 30.300 0.030 0.000 1.285 64 R HN 0.029 nan 8.270 nan 0.000 0.643 65 P HA -0.102 nan 4.420 nan 0.000 0.234 65 P C 0.523 177.807 177.300 -0.027 0.000 1.167 65 P CA 0.839 63.928 63.100 -0.018 0.000 0.763 65 P CB 0.300 31.994 31.700 -0.010 0.000 0.835 66 D N -0.213 120.174 120.400 -0.021 0.000 2.347 66 D HA -0.018 4.622 4.640 -0.000 0.000 0.215 66 D C 0.769 177.044 176.300 -0.041 0.000 0.976 66 D CA 0.058 54.043 54.000 -0.025 0.000 0.884 66 D CB -0.469 40.324 40.800 -0.012 0.000 0.915 66 D HN 0.045 nan 8.370 nan 0.000 0.526 67 A N 0.624 123.414 122.820 -0.051 0.000 2.386 67 A HA 0.205 4.525 4.320 -0.000 0.000 0.248 67 A C -0.215 177.284 177.584 -0.141 0.000 1.082 67 A CA -0.266 51.724 52.037 -0.079 0.000 0.789 67 A CB 0.361 19.317 19.000 -0.075 0.000 1.025 67 A HN -0.043 nan 8.150 nan 0.000 0.490 68 D N 0.553 120.843 120.400 -0.183 0.000 2.225 68 D HA 0.472 5.112 4.640 -0.000 0.000 0.248 68 D C -0.655 175.345 176.300 -0.500 0.000 1.096 68 D CA 0.153 53.962 54.000 -0.318 0.000 0.863 68 D CB 1.551 42.186 40.800 -0.275 0.000 1.156 68 D HN 0.137 nan 8.370 nan 0.000 0.450 69 V N 4.183 123.711 119.914 -0.644 0.000 2.409 69 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 69 V C -0.322 175.177 176.094 -0.992 0.000 1.020 69 V CA -0.716 61.132 62.300 -0.755 0.000 0.848 69 V CB 1.454 32.879 31.823 -0.663 0.000 0.990 69 V HN 0.501 nan 8.190 nan 0.000 0.430 70 H N 4.192 122.900 119.070 -0.603 0.000 2.529 70 H HA 0.500 5.056 4.556 -0.000 0.000 0.348 70 H C -1.186 173.767 175.328 -0.626 0.000 1.079 70 H CA -0.639 55.109 56.048 -0.500 0.000 1.198 70 H CB 1.781 31.381 29.762 -0.270 0.000 1.521 70 H HN 0.452 nan 8.280 nan 0.000 0.514 71 F N 2.854 122.760 119.950 -0.073 0.000 2.410 71 F HA 0.424 4.951 4.527 -0.000 0.000 0.349 71 F C 0.515 176.241 175.800 -0.123 0.000 1.117 71 F CA -0.376 57.538 58.000 -0.143 0.000 1.104 71 F CB 0.817 39.740 39.000 -0.128 0.000 1.122 71 F HN 0.262 nan 8.300 nan 0.000 0.483 72 I N 1.109 121.684 120.570 0.008 0.000 2.865 72 I HA 0.195 4.365 4.170 -0.000 0.000 0.302 72 I C 0.779 176.816 176.117 -0.133 0.000 1.140 72 I CA -0.484 60.766 61.300 -0.082 0.000 1.021 72 I CB 2.494 40.426 38.000 -0.113 0.000 1.233 72 I HN 0.602 nan 8.210 nan 0.000 0.427 73 S N 2.813 118.403 115.700 -0.183 0.000 2.395 73 S HA 0.164 4.633 4.470 -0.000 0.000 0.225 73 S C 0.674 175.223 174.600 -0.085 0.000 1.027 73 S CA 0.739 58.788 58.200 -0.251 0.000 0.965 73 S CB 0.039 63.109 63.200 -0.216 0.000 0.812 73 S HN 0.843 nan 8.310 nan 0.000 0.482 74 G N -1.359 107.398 108.800 -0.072 0.000 2.658 74 G HA2 0.552 4.512 3.960 -0.000 0.000 0.292 74 G HA3 0.552 4.512 3.960 -0.000 0.000 0.292 74 G C 0.625 175.461 174.900 -0.106 0.000 1.320 74 G CA -0.265 44.807 45.100 -0.047 0.000 0.933 74 G HN 0.295 nan 8.290 nan 0.000 0.476 75 G N -0.691 108.072 108.800 -0.063 0.000 2.394 75 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.214 75 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.214 75 G C 1.620 176.541 174.900 0.036 0.000 1.176 75 G CA 1.914 46.981 45.100 -0.055 0.000 0.786 75 G HN 0.606 nan 8.290 nan 0.000 0.533 76 T N 0.575 115.189 114.554 0.100 0.000 2.708 76 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 76 T C 2.336 177.056 174.700 0.032 0.000 1.037 76 T CA 1.589 63.762 62.100 0.121 0.000 1.146 76 T CB -0.238 68.696 68.868 0.109 0.000 0.865 76 T HN 0.313 nan 8.240 nan 0.000 0.435 77 Q N 0.145 119.937 119.800 -0.013 0.000 2.045 77 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 77 Q C 2.529 178.479 176.000 -0.083 0.000 0.991 77 Q CA 1.986 57.759 55.803 -0.050 0.000 0.851 77 Q CB -0.274 28.425 28.738 -0.064 0.000 0.911 77 Q HN 0.464 nan 8.270 nan 0.000 0.418 78 T N 0.836 115.310 114.554 -0.134 0.000 2.746 78 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 78 T C 1.461 176.116 174.700 -0.074 0.000 1.039 78 T CA 1.256 63.246 62.100 -0.184 0.000 1.142 78 T CB -0.243 68.341 68.868 -0.472 0.000 0.866 78 T HN 0.274 nan 8.240 nan 0.000 0.444 79 N N 1.651 120.382 118.700 0.051 0.000 2.120 79 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 79 N C 1.926 177.404 175.510 -0.053 0.000 1.024 79 N CA 1.025 54.158 53.050 0.137 0.000 0.852 79 N CB -0.521 38.147 38.487 0.302 0.000 1.003 79 N HN 0.469 nan 8.380 nan 0.000 0.424 80 L N -1.204 119.990 121.223 -0.049 0.000 2.240 80 L HA 0.191 4.531 4.340 -0.000 0.000 0.211 80 L C 1.905 178.704 176.870 -0.118 0.000 1.106 80 L CA 1.161 55.956 54.840 -0.076 0.000 0.793 80 L CB -0.613 41.421 42.059 -0.042 0.000 0.927 80 L HN -0.043 nan 8.230 nan 0.000 0.446 81 I N 0.861 121.352 120.570 -0.132 0.000 2.202 81 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 81 I C 2.879 178.860 176.117 -0.227 0.000 1.091 81 I CA 1.188 62.394 61.300 -0.157 0.000 1.368 81 I CB -0.582 37.330 38.000 -0.147 0.000 1.058 81 I HN 0.399 nan 8.210 nan 0.000 0.410 82 A N 0.015 122.648 122.820 -0.312 0.000 1.883 82 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 82 A C 2.424 179.738 177.584 -0.450 0.000 1.186 82 A CA 2.134 53.873 52.037 -0.496 0.000 0.624 82 A CB -1.325 17.036 19.000 -1.064 0.000 0.822 82 A HN 0.566 nan 8.150 nan 0.000 0.444 83 C N -1.216 117.853 119.300 -0.385 0.000 2.440 83 C HA -0.014 4.446 4.460 -0.000 0.000 0.278 83 C C 3.284 178.053 174.990 -0.368 0.000 1.295 83 C CA 1.248 60.063 59.018 -0.337 0.000 1.738 83 C CB -1.122 26.457 27.740 -0.269 0.000 1.987 83 C HN 0.694 nan 8.230 nan 0.000 0.492 84 S N 0.158 115.694 115.700 -0.273 0.000 2.428 84 S HA -0.070 4.400 4.470 -0.000 0.000 0.230 84 S C 1.696 176.180 174.600 -0.193 0.000 1.014 84 S CA 0.824 58.904 58.200 -0.199 0.000 0.957 84 S CB -0.258 62.886 63.200 -0.092 0.000 0.784 84 S HN 0.453 nan 8.310 nan 0.000 0.499 85 L N 1.348 122.438 121.223 -0.222 0.000 2.179 85 L HA 0.377 4.717 4.340 -0.000 0.000 0.208 85 L C 2.352 179.072 176.870 -0.250 0.000 1.096 85 L CA 1.647 56.358 54.840 -0.214 0.000 0.779 85 L CB -0.856 41.069 42.059 -0.224 0.000 0.922 85 L HN 0.374 nan 8.230 nan 0.000 0.443 86 A N -1.644 120.999 122.820 -0.294 0.000 2.195 86 A HA 0.290 4.610 4.320 -0.000 0.000 0.210 86 A C 0.708 178.200 177.584 -0.153 0.000 1.165 86 A CA 0.048 51.903 52.037 -0.303 0.000 0.806 86 A CB -0.161 18.659 19.000 -0.299 0.000 0.847 86 A HN 0.246 nan 8.150 nan 0.000 0.482 87 L N 1.110 122.187 121.223 -0.244 0.000 2.362 87 L HA 0.458 4.798 4.340 -0.000 0.000 0.275 87 L C -0.128 176.620 176.870 -0.204 0.000 0.998 87 L CA -1.130 53.545 54.840 -0.274 0.000 0.820 87 L CB 1.503 43.196 42.059 -0.610 0.000 1.270 87 L HN 0.137 nan 8.230 nan 0.000 0.415 88 R N 2.577 122.882 120.500 -0.324 0.000 2.649 88 R HA 0.223 4.563 4.340 -0.000 0.000 0.270 88 R C -1.596 174.395 176.300 -0.515 0.000 1.105 88 R CA -2.004 53.755 56.100 -0.568 0.000 1.193 88 R CB 0.211 29.831 30.300 -1.133 0.000 1.120 88 R HN 0.278 nan 8.270 nan 0.000 0.561 89 P HA -0.122 nan 4.420 nan 0.000 0.219 89 P C 0.603 177.848 177.300 -0.092 0.000 1.146 89 P CA 1.358 64.328 63.100 -0.216 0.000 0.808 89 P CB -0.047 31.655 31.700 0.004 0.000 0.779 90 W N -0.815 120.509 121.300 0.039 0.000 3.239 90 W HA 0.389 5.049 4.660 -0.000 0.000 0.348 90 W C -0.099 176.460 176.519 0.066 0.000 1.183 90 W CA -0.487 56.878 57.345 0.032 0.000 1.819 90 W CB -0.740 28.726 29.460 0.011 0.000 1.091 90 W HN -0.153 nan 8.180 nan 0.000 0.629 91 E N 1.194 121.258 120.200 -0.225 0.000 2.222 91 E HA 0.668 5.017 4.350 -0.000 0.000 0.272 91 E C -0.489 176.140 176.600 0.049 0.000 0.982 91 E CA -0.761 55.587 56.400 -0.086 0.000 0.842 91 E CB 1.765 31.333 29.700 -0.220 0.000 1.144 91 E HN 0.085 nan 8.360 nan 0.000 0.397 92 A N 1.313 124.156 122.820 0.039 0.000 2.479 92 A HA 0.609 4.928 4.320 -0.000 0.000 0.296 92 A C -1.337 176.260 177.584 0.022 0.000 1.121 92 A CA -0.683 51.383 52.037 0.048 0.000 0.743 92 A CB 1.885 20.921 19.000 0.061 0.000 1.323 92 A HN 0.372 nan 8.150 nan 0.000 0.415 93 V N 1.734 121.660 119.914 0.019 0.000 2.513 93 V HA 0.630 4.750 4.120 -0.000 0.000 0.299 93 V C -0.692 175.435 176.094 0.056 0.000 1.035 93 V CA -0.669 61.653 62.300 0.036 0.000 0.889 93 V CB 1.033 32.864 31.823 0.013 0.000 0.988 93 V HN 0.662 nan 8.190 nan 0.000 0.440 94 I N 6.594 127.217 120.570 0.087 0.000 2.396 94 I HA 0.769 4.939 4.170 -0.000 0.000 0.292 94 I C 0.347 176.551 176.117 0.143 0.000 0.999 94 I CA 0.130 61.485 61.300 0.092 0.000 1.310 94 I CB 1.496 39.543 38.000 0.080 0.000 1.404 94 I HN 0.850 nan 8.210 nan 0.000 0.496 95 A N 3.393 126.289 122.820 0.126 0.000 2.609 95 A HA 0.683 5.003 4.320 -0.000 0.000 0.291 95 A C -0.273 177.389 177.584 0.131 0.000 1.096 95 A CA -0.649 51.499 52.037 0.186 0.000 0.684 95 A CB 1.271 20.356 19.000 0.142 0.000 1.282 95 A HN 0.676 nan 8.150 nan 0.000 0.412 96 T N -0.941 113.705 114.554 0.153 0.000 2.856 96 T HA 0.241 4.591 4.350 -0.000 0.000 0.306 96 T C 0.874 175.616 174.700 0.071 0.000 1.062 96 T CA 0.425 62.585 62.100 0.100 0.000 1.083 96 T CB 0.488 69.412 68.868 0.093 0.000 0.984 96 T HN 0.615 nan 8.240 nan 0.000 0.542 97 Q N 0.533 120.360 119.800 0.046 0.000 2.234 97 Q HA -0.039 4.301 4.340 -0.000 0.000 0.206 97 Q C 1.809 177.817 176.000 0.013 0.000 0.980 97 Q CA 1.277 57.095 55.803 0.024 0.000 0.869 97 Q CB -0.402 28.352 28.738 0.026 0.000 0.912 97 Q HN 0.684 nan 8.270 nan 0.000 0.436 98 L N -0.153 121.084 121.223 0.024 0.000 2.592 98 L HA 0.157 4.497 4.340 -0.000 0.000 0.227 98 L C 1.114 178.026 176.870 0.070 0.000 1.127 98 L CA -0.561 54.287 54.840 0.013 0.000 0.884 98 L CB -0.053 41.977 42.059 -0.050 0.000 1.065 98 L HN 0.051 nan 8.230 nan 0.000 0.457 99 G N -1.744 107.124 108.800 0.113 0.000 2.491 99 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.238 99 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.238 99 G C 0.741 175.760 174.900 0.199 0.000 1.277 99 G CA -0.193 45.052 45.100 0.241 0.000 0.851 99 G HN 0.258 nan 8.290 nan 0.000 0.573 100 H N 1.774 120.972 119.070 0.213 0.000 2.387 100 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 100 H C 2.422 177.767 175.328 0.028 0.000 1.090 100 H CA 1.837 57.988 56.048 0.173 0.000 1.332 100 H CB 0.248 30.168 29.762 0.264 0.000 1.386 100 H HN 0.625 nan 8.280 nan 0.000 0.516 101 I N -1.078 119.398 120.570 -0.156 0.000 2.756 101 I HA -0.087 4.083 4.170 -0.000 0.000 0.262 101 I C 1.684 177.677 176.117 -0.207 0.000 1.225 101 I CA 1.102 62.241 61.300 -0.268 0.000 1.472 101 I CB -0.105 37.624 38.000 -0.452 0.000 1.094 101 I HN -0.004 nan 8.210 nan 0.000 0.454 102 S N 0.554 116.157 115.700 -0.163 0.000 2.501 102 S HA 0.000 4.470 4.470 -0.000 0.000 0.220 102 S C 1.710 176.225 174.600 -0.142 0.000 0.997 102 S CA 1.162 59.292 58.200 -0.117 0.000 0.919 102 S CB -0.113 63.046 63.200 -0.068 0.000 0.778 102 S HN 0.789 nan 8.310 nan 0.000 0.523 103 T N -1.410 113.017 114.554 -0.212 0.000 3.232 103 T HA 0.211 4.561 4.350 -0.000 0.000 0.259 103 T C 0.710 175.191 174.700 -0.365 0.000 0.987 103 T CA -0.091 61.789 62.100 -0.366 0.000 1.096 103 T CB -0.251 68.229 68.868 -0.647 0.000 1.131 103 T HN 0.412 nan 8.240 nan 0.000 0.445 104 H N 0.931 119.892 119.070 -0.182 0.000 2.492 104 H HA 0.453 5.008 4.556 -0.000 0.000 0.264 104 H C 0.070 175.183 175.328 -0.359 0.000 1.150 104 H CA -0.214 55.712 56.048 -0.205 0.000 0.962 104 H CB 0.588 30.291 29.762 -0.097 0.000 1.766 104 H HN 0.403 nan 8.280 nan 0.000 0.589 105 E N 0.471 120.552 120.200 -0.199 0.000 2.734 105 E HA -0.003 4.347 4.350 -0.000 0.000 0.211 105 E C 0.228 176.797 176.600 -0.053 0.000 0.991 105 E CA 0.022 56.341 56.400 -0.136 0.000 1.065 105 E CB 1.048 30.649 29.700 -0.165 0.000 1.047 105 E HN 0.297 nan 8.360 nan 0.000 0.470 106 T N 0.283 114.819 114.554 -0.029 0.000 3.479 106 T HA -0.273 4.077 4.350 -0.000 0.000 0.396 106 T C 0.888 175.577 174.700 -0.018 0.000 0.768 106 T CA 1.228 63.322 62.100 -0.010 0.000 1.954 106 T CB -2.027 66.850 68.868 0.015 0.000 1.731 106 T HN 0.770 nan 8.240 nan 0.000 0.661 107 G N -0.598 108.181 108.800 -0.035 0.000 2.160 107 G HA2 0.013 3.973 3.960 -0.000 0.000 0.244 107 G HA3 0.013 3.973 3.960 -0.000 0.000 0.244 107 G C 1.145 176.029 174.900 -0.027 0.000 1.022 107 G CA 0.878 45.959 45.100 -0.031 0.000 0.741 107 G HN 1.902 nan 8.290 nan 0.000 0.508 108 A N -0.085 122.715 122.820 -0.034 0.000 1.908 108 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 108 A C 2.380 179.953 177.584 -0.019 0.000 1.181 108 A CA 1.996 54.018 52.037 -0.024 0.000 0.627 108 A CB -0.246 18.739 19.000 -0.025 0.000 0.818 108 A HN 0.616 nan 8.150 nan 0.000 0.445 109 I N -0.081 120.472 120.570 -0.028 0.000 2.252 109 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 109 I C 2.190 178.325 176.117 0.030 0.000 1.102 109 I CA 1.494 62.789 61.300 -0.009 0.000 1.385 109 I CB -1.704 36.272 38.000 -0.040 0.000 1.064 109 I HN 0.335 nan 8.210 nan 0.000 0.414 110 E N 1.264 121.468 120.200 0.006 0.000 2.204 110 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 110 E C 2.303 178.898 176.600 -0.008 0.000 0.989 110 E CA 1.222 57.624 56.400 0.003 0.000 0.824 110 E CB -0.318 29.377 29.700 -0.008 0.000 0.756 110 E HN 0.462 nan 8.360 nan 0.000 0.477 111 A N 0.641 123.457 122.820 -0.007 0.000 2.015 111 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 111 A C 2.290 179.868 177.584 -0.010 0.000 1.163 111 A CA 1.782 53.812 52.037 -0.011 0.000 0.646 111 A CB -0.960 18.034 19.000 -0.009 0.000 0.806 111 A HN 0.381 nan 8.150 nan 0.000 0.448 112 T N -4.305 110.259 114.554 0.017 0.000 3.160 112 T HA 0.359 4.709 4.350 -0.000 0.000 0.257 112 T C 1.334 176.010 174.700 -0.041 0.000 1.147 112 T CA 1.170 63.296 62.100 0.043 0.000 1.064 112 T CB -0.103 68.843 68.868 0.130 0.000 0.949 112 T HN 1.665 nan 8.240 nan 0.000 0.526 113 G N 0.839 109.571 108.800 -0.114 0.000 2.159 113 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.227 113 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.227 113 G C -0.162 174.471 174.900 -0.445 0.000 0.986 113 G CA -0.111 44.818 45.100 -0.286 0.000 0.651 113 G HN 0.740 nan 8.290 nan 0.000 0.523 114 H N -0.252 118.793 119.070 -0.041 0.000 2.622 114 H HA 0.499 5.055 4.556 -0.000 0.000 0.363 114 H C -0.045 175.264 175.328 -0.031 0.000 1.151 114 H CA -0.608 55.415 56.048 -0.042 0.000 1.184 114 H CB 1.999 31.723 29.762 -0.063 0.000 1.643 114 H HN 0.236 nan 8.280 nan 0.000 0.531 115 K N 1.636 122.095 120.400 0.099 0.000 2.218 115 K HA 0.282 4.602 4.320 -0.000 0.000 0.276 115 K C -0.761 175.864 176.600 0.041 0.000 1.022 115 K CA -0.516 55.802 56.287 0.053 0.000 0.946 115 K CB 0.751 33.279 32.500 0.046 0.000 1.000 115 K HN 0.252 nan 8.250 nan 0.000 0.468 116 V N 5.024 124.946 119.914 0.014 0.000 2.364 116 V HA 0.146 4.266 4.120 -0.000 0.000 0.272 116 V C -0.312 175.789 176.094 0.011 0.000 1.036 116 V CA -0.883 61.415 62.300 -0.003 0.000 0.880 116 V CB 1.211 33.012 31.823 -0.038 0.000 0.991 116 V HN 0.506 nan 8.190 nan 0.000 0.460 117 V N 5.552 125.481 119.914 0.025 0.000 2.408 117 V HA 0.329 4.449 4.120 -0.000 0.000 0.267 117 V C 0.766 176.881 176.094 0.034 0.000 1.047 117 V CA -0.189 62.130 62.300 0.031 0.000 0.937 117 V CB 1.384 33.230 31.823 0.038 0.000 0.999 117 V HN 1.033 nan 8.190 nan 0.000 0.472 118 T N 2.606 117.177 114.554 0.030 0.000 2.929 118 T HA 0.844 5.194 4.350 -0.000 0.000 0.284 118 T C -0.235 174.490 174.700 0.041 0.000 1.014 118 T CA -0.558 61.563 62.100 0.035 0.000 1.051 118 T CB 2.002 70.883 68.868 0.023 0.000 1.028 118 T HN 0.920 nan 8.240 nan 0.000 0.485 119 A N 2.785 125.634 122.820 0.048 0.000 2.371 119 A HA 0.747 5.067 4.320 -0.000 0.000 0.311 119 A C -2.809 174.803 177.584 0.046 0.000 1.068 119 A CA -2.171 49.895 52.037 0.048 0.000 0.744 119 A CB 1.200 20.232 19.000 0.054 0.000 1.239 119 A HN 0.697 nan 8.150 nan 0.000 0.435 120 P HA 0.279 nan 4.420 nan 0.000 0.268 120 P C -0.807 176.520 177.300 0.046 0.000 1.541 120 P CA 0.021 63.147 63.100 0.043 0.000 1.093 120 P CB -0.169 31.554 31.700 0.038 0.000 1.551 121 C N 6.695 126.024 119.300 0.049 0.000 2.301 121 C HA 0.268 4.728 4.460 -0.000 0.000 0.313 121 C C -0.822 174.203 174.990 0.059 0.000 1.121 121 C CA -1.466 57.580 59.018 0.047 0.000 1.507 121 C CB 0.667 28.432 27.740 0.041 0.000 1.975 121 C HN 0.411 nan 8.230 nan 0.000 0.425 122 P HA -0.148 nan 4.420 nan 0.000 0.219 122 P C 1.063 178.514 177.300 0.251 0.000 1.146 122 P CA 1.561 64.757 63.100 0.160 0.000 0.808 122 P CB 0.103 31.881 31.700 0.129 0.000 0.779 123 D N -1.827 118.655 120.400 0.137 0.000 2.328 123 D HA 0.094 4.734 4.640 -0.000 0.000 0.221 123 D C 1.356 177.578 176.300 -0.131 0.000 1.072 123 D CA 0.371 54.431 54.000 0.100 0.000 0.850 123 D CB -0.830 40.021 40.800 0.085 0.000 0.922 123 D HN 0.203 nan 8.370 nan 0.000 0.516 124 G N 0.374 109.097 108.800 -0.128 0.000 2.184 124 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 124 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 124 G C 0.114 174.945 174.900 -0.116 0.000 0.975 124 G CA 0.296 45.294 45.100 -0.170 0.000 0.642 124 G HN 0.462 nan 8.290 nan 0.000 0.536 125 K N 0.116 120.439 120.400 -0.127 0.000 2.244 125 K HA 0.602 4.922 4.320 -0.000 0.000 0.260 125 K C 0.283 176.909 176.600 0.044 0.000 0.951 125 K CA -0.828 55.370 56.287 -0.150 0.000 0.826 125 K CB 2.047 34.300 32.500 -0.412 0.000 1.108 125 K HN 0.132 nan 8.250 nan 0.000 0.433 126 L N 3.164 124.510 121.223 0.205 0.000 2.397 126 L HA 0.257 4.597 4.340 -0.000 0.000 0.271 126 L C 0.363 177.334 176.870 0.169 0.000 1.148 126 L CA 0.069 55.011 54.840 0.171 0.000 0.825 126 L CB 0.646 42.807 42.059 0.171 0.000 1.117 126 L HN 0.484 nan 8.230 nan 0.000 0.456 127 R N 1.070 121.632 120.500 0.103 0.000 2.873 127 R HA 0.307 4.647 4.340 -0.000 0.000 0.264 127 R C 0.855 177.195 176.300 0.067 0.000 1.026 127 R CA -0.853 55.298 56.100 0.085 0.000 1.002 127 R CB 1.866 32.200 30.300 0.057 0.000 1.174 127 R HN 0.369 nan 8.270 nan 0.000 0.488 128 V N 1.241 121.190 119.914 0.059 0.000 2.392 128 V HA -0.281 3.838 4.120 -0.000 0.000 0.249 128 V C 2.069 178.185 176.094 0.036 0.000 1.059 128 V CA 2.510 64.841 62.300 0.050 0.000 1.051 128 V CB -0.672 31.184 31.823 0.054 0.000 0.658 128 V HN 0.962 nan 8.190 nan 0.000 0.455 129 A N -0.206 122.633 122.820 0.032 0.000 1.972 129 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 129 A C 1.985 179.578 177.584 0.016 0.000 1.169 129 A CA 1.808 53.857 52.037 0.019 0.000 0.635 129 A CB -0.468 18.542 19.000 0.016 0.000 0.810 129 A HN 0.604 nan 8.150 nan 0.000 0.446 130 D N 0.015 120.432 120.400 0.028 0.000 2.149 130 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 130 D C 1.875 178.189 176.300 0.024 0.000 0.972 130 D CA 1.030 55.049 54.000 0.031 0.000 0.835 130 D CB -0.238 40.590 40.800 0.046 0.000 0.966 130 D HN 0.528 nan 8.370 nan 0.000 0.476 131 I N 1.438 122.019 120.570 0.018 0.000 2.142 131 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 131 I C 2.412 178.496 176.117 -0.055 0.000 1.078 131 I CA 1.161 62.458 61.300 -0.006 0.000 1.343 131 I CB -0.205 37.794 38.000 -0.002 0.000 1.046 131 I HN -0.084 nan 8.210 nan 0.000 0.405 132 E N 0.194 120.354 120.200 -0.066 0.000 2.085 132 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 132 E C 2.267 178.852 176.600 -0.026 0.000 0.994 132 E CA 1.776 58.119 56.400 -0.094 0.000 0.801 132 E CB -0.167 29.511 29.700 -0.037 0.000 0.743 132 E HN 0.408 nan 8.360 nan 0.000 0.453 133 S N 0.465 116.166 115.700 0.002 0.000 2.383 133 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 133 S C 2.149 176.792 174.600 0.071 0.000 1.026 133 S CA 1.013 59.236 58.200 0.038 0.000 0.981 133 S CB -0.079 63.132 63.200 0.018 0.000 0.818 133 S HN 0.292 nan 8.310 nan 0.000 0.472 134 A N 1.608 124.450 122.820 0.037 0.000 1.933 134 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 134 A C 2.246 179.846 177.584 0.027 0.000 1.175 134 A CA 1.492 53.551 52.037 0.036 0.000 0.628 134 A CB -0.803 18.215 19.000 0.028 0.000 0.814 134 A HN 0.605 nan 8.150 nan 0.000 0.444 135 L N -1.414 119.808 121.223 -0.002 0.000 2.141 135 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 135 L C 2.698 179.585 176.870 0.028 0.000 1.094 135 L CA 1.442 56.272 54.840 -0.017 0.000 0.763 135 L CB -0.715 41.276 42.059 -0.113 0.000 0.908 135 L HN 0.636 nan 8.230 nan 0.000 0.437 136 H N 0.851 119.904 119.070 -0.028 0.000 2.357 136 H HA -0.133 4.423 4.556 -0.000 0.000 0.301 136 H C 1.807 177.139 175.328 0.006 0.000 1.082 136 H CA 1.653 57.698 56.048 -0.006 0.000 1.342 136 H CB 0.324 30.084 29.762 -0.004 0.000 1.389 136 H HN 0.419 nan 8.280 nan 0.000 0.511 137 E N 0.268 120.474 120.200 0.010 0.000 2.152 137 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 137 E C 0.142 176.714 176.600 -0.046 0.000 0.983 137 E CA 0.185 56.569 56.400 -0.027 0.000 0.818 137 E CB 0.184 29.922 29.700 0.062 0.000 0.758 137 E HN 0.423 nan 8.360 nan 0.000 0.467 138 N N 1.890 120.578 118.700 -0.020 0.000 2.589 138 N HA 0.129 4.869 4.740 -0.000 0.000 0.232 138 N C -0.593 174.912 175.510 -0.009 0.000 1.015 138 N CA -0.002 53.048 53.050 0.000 0.000 0.931 138 N CB 0.912 39.415 38.487 0.026 0.000 1.150 138 N HN 0.153 nan 8.380 nan 0.000 0.512 139 R N 0.027 120.517 120.500 -0.017 0.000 2.836 139 R HA 0.640 4.980 4.340 -0.000 0.000 0.269 139 R C -0.436 175.869 176.300 0.009 0.000 1.010 139 R CA -0.717 55.374 56.100 -0.015 0.000 0.930 139 R CB 1.419 31.688 30.300 -0.052 0.000 1.218 139 R HN 0.444 nan 8.270 nan 0.000 0.473 140 S N -0.574 115.127 115.700 0.003 0.000 3.860 140 S HA -0.179 4.291 4.470 -0.000 0.000 0.712 140 S C 0.758 175.326 174.600 -0.053 0.000 1.287 140 S CA 0.364 58.560 58.200 -0.005 0.000 1.330 140 S CB -0.669 62.572 63.200 0.068 0.000 0.442 140 S HN 1.004 nan 8.310 nan 0.000 0.798 141 E N 1.189 121.288 120.200 -0.167 0.000 2.418 141 E HA -0.081 4.269 4.350 -0.000 0.000 0.197 141 E C 0.763 177.181 176.600 -0.303 0.000 1.026 141 E CA 0.931 57.172 56.400 -0.264 0.000 0.862 141 E CB -0.417 29.078 29.700 -0.341 0.000 0.799 141 E HN 0.786 nan 8.360 nan 0.000 0.518 145 I N 2.702 123.379 120.570 0.178 0.000 2.328 145 I HA 0.488 4.658 4.170 -0.000 0.000 0.287 145 I C -2.490 173.683 176.117 0.093 0.000 1.012 145 I CA -1.953 59.436 61.300 0.148 0.000 1.195 145 I CB 2.124 40.264 38.000 0.232 0.000 1.350 145 I HN 0.485 nan 8.210 nan 0.000 0.464 146 P HA 0.077 nan 4.420 nan 0.000 0.267 146 P C -0.054 177.267 177.300 0.036 0.000 1.205 146 P CA -0.065 63.062 63.100 0.045 0.000 0.765 146 P CB 0.997 32.717 31.700 0.033 0.000 0.828 147 K N 2.739 123.157 120.400 0.031 0.000 2.567 147 K HA 0.287 4.607 4.320 -0.000 0.000 0.218 147 K C -0.708 175.928 176.600 0.060 0.000 1.440 147 K CA 0.145 56.443 56.287 0.019 0.000 0.995 147 K CB 0.276 32.782 32.500 0.011 0.000 1.186 147 K HN 0.286 nan 8.250 nan 0.000 0.593 148 L N 1.073 122.350 121.223 0.090 0.000 2.386 148 L HA 0.623 4.963 4.340 -0.000 0.000 0.271 148 L C -1.553 175.405 176.870 0.147 0.000 0.993 148 L CA -0.886 54.045 54.840 0.151 0.000 0.819 148 L CB 2.222 44.352 42.059 0.118 0.000 1.294 148 L HN -0.162 nan 8.230 nan 0.000 0.414 149 V N 4.788 124.808 119.914 0.177 0.000 2.459 149 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 149 V C -1.180 175.067 176.094 0.255 0.000 1.029 149 V CA -0.561 61.844 62.300 0.175 0.000 0.874 149 V CB 1.447 33.336 31.823 0.109 0.000 0.985 149 V HN 0.705 nan 8.190 nan 0.000 0.438 150 Y N 6.837 127.220 120.300 0.137 0.000 2.335 150 Y HA 0.792 5.342 4.550 -0.000 0.000 0.338 150 Y C -0.284 175.663 175.900 0.080 0.000 0.977 150 Y CA -0.845 57.361 58.100 0.176 0.000 1.114 150 Y CB 1.291 39.887 38.460 0.225 0.000 1.182 150 Y HN 0.666 nan 8.280 nan 0.000 0.463 151 I N 1.501 121.804 120.570 -0.445 0.000 2.934 151 I HA 0.785 4.955 4.170 -0.000 0.000 0.306 151 I C -1.245 174.488 176.117 -0.640 0.000 1.110 151 I CA -0.975 60.085 61.300 -0.400 0.000 1.019 151 I CB 2.576 40.340 38.000 -0.393 0.000 1.227 151 I HN 0.446 nan 8.210 nan 0.000 0.434 152 S N 2.594 118.124 115.700 -0.282 0.000 2.500 152 S HA 0.533 5.003 4.470 -0.000 0.000 0.301 152 S C -0.842 173.751 174.600 -0.013 0.000 1.092 152 S CA -0.545 57.525 58.200 -0.217 0.000 1.030 152 S CB 1.303 64.454 63.200 -0.083 0.000 1.031 152 S HN 0.695 nan 8.310 nan 0.000 0.483 153 N N 1.992 120.644 118.700 -0.080 0.000 2.549 153 N HA 0.350 5.090 4.740 -0.000 0.000 0.281 153 N C -0.300 175.198 175.510 -0.021 0.000 1.084 153 N CA -0.317 52.740 53.050 0.013 0.000 0.862 153 N CB 1.175 39.670 38.487 0.013 0.000 1.333 153 N HN 0.677 nan 8.380 nan 0.000 0.523 154 T N -0.254 114.301 114.554 0.001 0.000 2.748 154 T HA 0.271 4.621 4.350 -0.000 0.000 0.304 154 T C 0.985 175.685 174.700 -0.000 0.000 1.041 154 T CA -0.446 61.660 62.100 0.009 0.000 1.033 154 T CB 0.387 69.260 68.868 0.008 0.000 0.995 154 T HN 0.493 nan 8.240 nan 0.000 0.536 155 T N -0.711 113.828 114.554 -0.024 0.000 2.754 155 T HA 0.269 4.619 4.350 -0.000 0.000 0.286 155 T C 0.840 175.515 174.700 -0.042 0.000 0.997 155 T CA -0.554 61.524 62.100 -0.038 0.000 0.982 155 T CB 0.351 69.148 68.868 -0.118 0.000 1.027 155 T HN 0.605 nan 8.240 nan 0.000 0.529 156 E N -0.126 120.052 120.200 -0.036 0.000 2.478 156 E HA 0.056 4.406 4.350 -0.000 0.000 0.198 156 E C 1.399 177.914 176.600 -0.142 0.000 1.046 156 E CA 0.640 57.038 56.400 -0.002 0.000 0.870 156 E CB -0.280 29.470 29.700 0.083 0.000 0.818 156 E HN 0.600 nan 8.360 nan 0.000 0.527 157 V N -4.296 115.371 119.914 -0.411 0.000 3.085 157 V HA 0.572 4.692 4.120 -0.000 0.000 0.345 157 V C 1.186 177.051 176.094 -0.382 0.000 1.397 157 V CA 0.192 61.960 62.300 -0.886 0.000 1.165 157 V CB -0.021 30.579 31.823 -2.039 0.000 1.153 157 V HN 0.198 nan 8.190 nan 0.000 0.495 158 G N 0.973 109.740 108.800 -0.055 0.000 2.176 158 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 158 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 158 G C 0.429 175.329 174.900 -0.001 0.000 0.979 158 G CA 0.738 45.884 45.100 0.077 0.000 0.641 158 G HN 1.216 nan 8.290 nan 0.000 0.530 159 T N -1.449 113.044 114.554 -0.101 0.000 2.788 159 T HA 0.652 5.002 4.350 -0.000 0.000 0.280 159 T C -0.025 174.598 174.700 -0.128 0.000 0.984 159 T CA 0.570 62.606 62.100 -0.107 0.000 0.972 159 T CB 1.711 70.479 68.868 -0.166 0.000 1.039 159 T HN 1.379 nan 8.240 nan 0.000 0.530 160 Q N -0.797 118.910 119.800 -0.154 0.000 2.575 160 Q HA 0.419 4.759 4.340 -0.000 0.000 0.290 160 Q C -1.884 174.001 176.000 -0.190 0.000 0.963 160 Q CA -1.166 54.560 55.803 -0.127 0.000 0.783 160 Q CB 0.867 29.598 28.738 -0.012 0.000 1.467 160 Q HN 0.689 nan 8.270 nan 0.000 0.402 161 Y N 1.047 121.320 120.300 -0.045 0.000 2.301 161 Y HA 0.379 4.929 4.550 -0.000 0.000 0.325 161 Y C 0.962 176.841 175.900 -0.034 0.000 1.203 161 Y CA 0.269 58.343 58.100 -0.043 0.000 1.255 161 Y CB 1.729 40.152 38.460 -0.062 0.000 1.232 161 Y HN 0.740 nan 8.280 nan 0.000 0.501 162 T N -1.668 112.958 114.554 0.121 0.000 2.862 162 T HA 0.229 4.579 4.350 -0.000 0.000 0.276 162 T C 1.118 175.856 174.700 0.062 0.000 0.974 162 T CA -0.852 61.287 62.100 0.065 0.000 0.966 162 T CB 1.347 70.238 68.868 0.038 0.000 1.072 162 T HN 0.755 nan 8.240 nan 0.000 0.538 163 K N -0.113 120.303 120.400 0.027 0.000 2.026 163 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 163 K C 2.371 178.976 176.600 0.009 0.000 1.048 163 K CA 1.407 57.698 56.287 0.005 0.000 0.929 163 K CB -0.284 32.213 32.500 -0.006 0.000 0.713 163 K HN 0.601 nan 8.250 nan 0.000 0.439 164 Q N 1.328 121.138 119.800 0.017 0.000 2.096 164 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 164 Q C 1.522 177.540 176.000 0.030 0.000 0.982 164 Q CA 2.057 57.870 55.803 0.017 0.000 0.850 164 Q CB -0.052 28.696 28.738 0.017 0.000 0.901 164 Q HN 0.435 nan 8.270 nan 0.000 0.422 165 E N -0.598 119.637 120.200 0.058 0.000 2.058 165 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 165 E C 1.830 178.470 176.600 0.066 0.000 0.997 165 E CA 1.269 57.728 56.400 0.099 0.000 0.801 165 E CB -0.237 29.576 29.700 0.188 0.000 0.746 165 E HN 0.288 nan 8.360 nan 0.000 0.450 166 L N 1.459 122.695 121.223 0.021 0.000 2.093 166 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 166 L C 1.817 178.650 176.870 -0.062 0.000 1.085 166 L CA 1.712 56.500 54.840 -0.086 0.000 0.755 166 L CB -0.153 41.824 42.059 -0.137 0.000 0.904 166 L HN 0.044 nan 8.230 nan 0.000 0.435 167 E N -0.541 119.641 120.200 -0.031 0.000 2.110 167 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 167 E C 1.640 178.234 176.600 -0.010 0.000 0.988 167 E CA 1.308 57.694 56.400 -0.023 0.000 0.804 167 E CB -0.071 29.621 29.700 -0.014 0.000 0.745 167 E HN 0.562 nan 8.360 nan 0.000 0.458 168 D N 0.557 120.960 120.400 0.004 0.000 2.117 168 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 168 D C 1.988 178.299 176.300 0.018 0.000 0.982 168 D CA 0.767 54.777 54.000 0.017 0.000 0.828 168 D CB -0.158 40.660 40.800 0.030 0.000 0.967 168 D HN 0.161 nan 8.370 nan 0.000 0.464 169 I N 0.452 121.027 120.570 0.008 0.000 2.179 169 I HA -0.258 3.911 4.170 -0.000 0.000 0.242 169 I C 2.515 178.630 176.117 -0.003 0.000 1.088 169 I CA 0.904 62.205 61.300 0.001 0.000 1.357 169 I CB -0.200 37.775 38.000 -0.041 0.000 1.051 169 I HN -0.061 nan 8.210 nan 0.000 0.409 170 S N 0.494 116.179 115.700 -0.025 0.000 2.359 170 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 170 S C 2.235 176.836 174.600 0.002 0.000 1.035 170 S CA 1.528 59.717 58.200 -0.018 0.000 1.018 170 S CB -0.280 62.899 63.200 -0.035 0.000 0.876 170 S HN 0.468 nan 8.310 nan 0.000 0.448 171 A N 0.534 123.355 122.820 0.002 0.000 1.902 171 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 171 A C 2.447 180.041 177.584 0.016 0.000 1.181 171 A CA 2.238 54.277 52.037 0.003 0.000 0.623 171 A CB -1.396 17.605 19.000 0.001 0.000 0.818 171 A HN 0.648 nan 8.150 nan 0.000 0.443 172 S N -1.083 114.645 115.700 0.047 0.000 2.368 172 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 172 S C 2.006 176.704 174.600 0.162 0.000 1.029 172 S CA 1.599 59.869 58.200 0.117 0.000 0.988 172 S CB -0.908 62.375 63.200 0.138 0.000 0.838 172 S HN 0.640 nan 8.310 nan 0.000 0.462 173 C N 1.493 120.852 119.300 0.097 0.000 2.413 173 C HA 0.007 4.467 4.460 -0.000 0.000 0.276 173 C C 2.722 177.736 174.990 0.040 0.000 1.248 173 C CA 0.977 60.042 59.018 0.079 0.000 1.742 173 C CB -1.183 26.587 27.740 0.050 0.000 2.017 173 C HN 0.639 nan 8.230 nan 0.000 0.481 174 K N 0.578 120.986 120.400 0.013 0.000 2.097 174 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 174 K C 2.367 178.938 176.600 -0.049 0.000 1.050 174 K CA 1.749 58.025 56.287 -0.017 0.000 0.938 174 K CB -0.196 32.295 32.500 -0.015 0.000 0.718 174 K HN 0.658 nan 8.250 nan 0.000 0.442 175 E N 0.677 120.827 120.200 -0.083 0.000 2.106 175 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 175 E C 1.286 177.712 176.600 -0.291 0.000 0.984 175 E CA 1.478 57.753 56.400 -0.208 0.000 0.806 175 E CB -0.715 28.807 29.700 -0.297 0.000 0.750 175 E HN 0.585 nan 8.360 nan 0.000 0.458 176 H N -1.655 117.405 119.070 -0.017 0.000 2.529 176 H HA 0.445 5.001 4.556 -0.000 0.000 0.277 176 H C 1.418 176.720 175.328 -0.044 0.000 1.004 176 H CA 0.297 56.333 56.048 -0.019 0.000 1.167 176 H CB 0.964 30.723 29.762 -0.005 0.000 1.445 176 H HN 0.540 nan 8.280 nan 0.000 0.554 177 G N 1.164 109.966 108.800 0.003 0.000 2.246 177 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.273 177 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.273 177 G C -0.216 174.587 174.900 -0.161 0.000 1.055 177 G CA 0.038 45.090 45.100 -0.081 0.000 0.851 177 G HN 0.289 nan 8.290 nan 0.000 0.500 178 L N -0.567 120.590 121.223 -0.110 0.000 2.322 178 L HA 0.596 4.936 4.340 -0.000 0.000 0.279 178 L C 0.556 177.330 176.870 -0.160 0.000 1.036 178 L CA -1.568 53.195 54.840 -0.127 0.000 0.807 178 L CB 0.825 42.886 42.059 0.005 0.000 1.226 178 L HN 0.053 nan 8.230 nan 0.000 0.433 179 Y N 2.267 122.592 120.300 0.042 0.000 2.397 179 Y HA 0.282 4.832 4.550 -0.000 0.000 0.335 179 Y C 0.068 176.012 175.900 0.074 0.000 1.213 179 Y CA -0.317 57.813 58.100 0.050 0.000 1.391 179 Y CB 0.626 39.108 38.460 0.036 0.000 1.293 179 Y HN 0.297 nan 8.280 nan 0.000 0.557 180 L N 4.950 126.325 121.223 0.253 0.000 2.325 180 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 180 L C -1.691 175.315 176.870 0.226 0.000 1.004 180 L CA -0.860 54.081 54.840 0.169 0.000 0.823 180 L CB 0.615 42.715 42.059 0.069 0.000 1.236 180 L HN 0.467 nan 8.230 nan 0.000 0.415 181 F N 6.101 126.083 119.950 0.053 0.000 2.493 181 F HA 0.597 5.124 4.527 -0.000 0.000 0.329 181 F C -1.551 174.222 175.800 -0.045 0.000 1.126 181 F CA -0.914 57.119 58.000 0.055 0.000 0.937 181 F CB 1.495 40.562 39.000 0.112 0.000 1.146 181 F HN 0.455 nan 8.300 nan 0.000 0.442 182 L N 6.609 127.417 121.223 -0.691 0.000 2.305 182 L HA 0.405 4.745 4.340 -0.000 0.000 0.284 182 L C -0.855 175.398 176.870 -1.029 0.000 1.013 182 L CA -0.581 53.804 54.840 -0.758 0.000 0.819 182 L CB 0.770 42.553 42.059 -0.459 0.000 1.227 182 L HN 0.610 nan 8.230 nan 0.000 0.417 183 D N 3.902 123.707 120.400 -0.991 0.000 2.336 183 D HA 0.205 4.845 4.640 -0.000 0.000 0.249 183 D C 0.510 176.405 176.300 -0.674 0.000 1.213 183 D CA -0.133 53.418 54.000 -0.748 0.000 0.870 183 D CB 1.682 42.260 40.800 -0.370 0.000 1.076 183 D HN 0.693 nan 8.370 nan 0.000 0.483 184 G N 2.875 111.070 108.800 -1.009 0.000 3.959 184 G HA2 0.357 4.317 3.960 -0.000 0.000 0.298 184 G HA3 0.357 4.317 3.960 -0.000 0.000 0.298 184 G C 1.216 175.862 174.900 -0.424 0.000 1.211 184 G CA 0.250 45.031 45.100 -0.532 0.000 1.001 184 G HN 0.579 nan 8.290 nan 0.000 0.561 185 A N 1.235 123.832 122.820 -0.372 0.000 1.940 185 A HA -0.135 4.185 4.320 -0.000 0.000 0.221 185 A C 2.006 179.622 177.584 0.054 0.000 1.190 185 A CA 1.105 53.162 52.037 0.032 0.000 0.647 185 A CB -0.106 18.941 19.000 0.078 0.000 0.821 185 A HN 0.381 nan 8.150 nan 0.000 0.457 186 R N -1.415 119.086 120.500 0.002 0.000 2.816 186 R HA 0.316 4.656 4.340 -0.000 0.000 0.382 186 R C 0.616 176.921 176.300 0.009 0.000 1.140 186 R CA -0.350 55.762 56.100 0.019 0.000 1.050 186 R CB 0.179 30.491 30.300 0.020 0.000 1.396 186 R HN 0.359 nan 8.270 nan 0.000 0.583 187 L N 0.944 122.193 121.223 0.044 0.000 2.109 187 L HA 0.037 4.377 4.340 -0.000 0.000 0.207 187 L C 2.185 179.091 176.870 0.060 0.000 1.086 187 L CA 1.717 56.611 54.840 0.090 0.000 0.760 187 L CB -0.256 41.909 42.059 0.175 0.000 0.910 187 L HN 0.300 nan 8.230 nan 0.000 0.437 188 A N -1.456 121.264 122.820 -0.166 0.000 1.883 188 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 188 A C 2.551 179.993 177.584 -0.237 0.000 1.186 188 A CA 2.172 53.810 52.037 -0.665 0.000 0.624 188 A CB -1.212 17.019 19.000 -1.282 0.000 0.822 188 A HN 0.516 nan 8.150 nan 0.000 0.444 189 S N -0.447 115.177 115.700 -0.126 0.000 2.356 189 S HA -0.059 4.411 4.470 -0.000 0.000 0.223 189 S C 2.201 176.807 174.600 0.011 0.000 1.032 189 S CA 1.728 59.908 58.200 -0.033 0.000 1.005 189 S CB -0.569 62.626 63.200 -0.009 0.000 0.867 189 S HN 0.896 nan 8.310 nan 0.000 0.449 190 A N 1.503 124.337 122.820 0.023 0.000 1.883 190 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 190 A C 2.149 179.779 177.584 0.076 0.000 1.186 190 A CA 1.539 53.603 52.037 0.045 0.000 0.624 190 A CB -0.793 18.234 19.000 0.045 0.000 0.822 190 A HN 0.600 nan 8.150 nan 0.000 0.444 191 L N -0.447 120.855 121.223 0.132 0.000 2.599 191 L HA 0.048 4.388 4.340 -0.000 0.000 0.230 191 L C 1.611 178.604 176.870 0.206 0.000 1.141 191 L CA 0.583 55.547 54.840 0.206 0.000 0.877 191 L CB -0.008 42.296 42.059 0.408 0.000 1.009 191 L HN 0.273 nan 8.230 nan 0.000 0.447 192 S N -1.354 114.443 115.700 0.162 0.000 2.539 192 S HA 0.038 4.508 4.470 -0.000 0.000 0.221 192 S C 0.883 175.522 174.600 0.066 0.000 0.987 192 S CA -0.153 58.124 58.200 0.128 0.000 0.929 192 S CB 0.395 63.666 63.200 0.118 0.000 0.832 192 S HN 0.337 nan 8.310 nan 0.000 0.492 193 S N 2.784 118.515 115.700 0.052 0.000 2.576 193 S HA 0.199 4.669 4.470 -0.000 0.000 0.276 193 S C -1.636 172.979 174.600 0.024 0.000 1.339 193 S CA -1.280 56.938 58.200 0.031 0.000 1.039 193 S CB 0.796 64.012 63.200 0.027 0.000 0.902 193 S HN 0.055 nan 8.310 nan 0.000 0.516 194 P HA -0.006 nan 4.420 nan 0.000 0.226 194 P C 1.110 178.415 177.300 0.009 0.000 1.153 194 P CA 0.684 63.790 63.100 0.011 0.000 0.777 194 P CB -0.349 31.355 31.700 0.008 0.000 0.794 195 V N -3.448 116.472 119.914 0.011 0.000 3.649 195 V HA 0.216 4.336 4.120 -0.000 0.000 0.275 195 V C 0.555 176.656 176.094 0.011 0.000 1.281 195 V CA -0.299 62.006 62.300 0.009 0.000 1.143 195 V CB -1.611 30.217 31.823 0.008 0.000 0.892 195 V HN -0.062 nan 8.190 nan 0.000 0.441 196 N N 2.289 120.999 118.700 0.015 0.000 2.518 196 N HA 0.306 5.046 4.740 -0.000 0.000 0.283 196 N C 0.136 175.653 175.510 0.011 0.000 1.119 196 N CA 0.276 53.338 53.050 0.019 0.000 0.983 196 N CB 1.433 39.939 38.487 0.032 0.000 1.139 196 N HN 0.501 nan 8.380 nan 0.000 0.465 197 D N 2.407 122.813 120.400 0.009 0.000 2.556 197 D HA 0.115 4.755 4.640 -0.000 0.000 0.237 197 D C -0.361 175.936 176.300 -0.005 0.000 1.296 197 D CA -0.112 53.888 54.000 -0.000 0.000 0.807 197 D CB -0.522 40.278 40.800 -0.001 0.000 1.084 197 D HN 0.303 nan 8.370 nan 0.000 0.510 198 L N 1.356 122.580 121.223 0.000 0.000 2.334 198 L HA 0.484 4.824 4.340 -0.000 0.000 0.277 198 L C 0.786 177.654 176.870 -0.003 0.000 1.075 198 L CA -0.316 54.518 54.840 -0.010 0.000 0.804 198 L CB 1.697 43.747 42.059 -0.014 0.000 1.174 198 L HN 0.043 nan 8.230 nan 0.000 0.438 199 T N -1.229 113.316 114.554 -0.015 0.000 2.938 199 T HA 0.421 4.771 4.350 -0.000 0.000 0.285 199 T C 1.109 175.822 174.700 0.021 0.000 1.028 199 T CA -0.893 61.208 62.100 0.001 0.000 1.005 199 T CB 1.191 70.043 68.868 -0.026 0.000 1.157 199 T HN 0.424 nan 8.240 nan 0.000 0.550 200 L N 0.560 121.842 121.223 0.098 0.000 2.083 200 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 200 L C 3.166 180.054 176.870 0.030 0.000 1.083 200 L CA 1.621 56.526 54.840 0.109 0.000 0.752 200 L CB -0.911 41.295 42.059 0.245 0.000 0.899 200 L HN 0.962 nan 8.230 nan 0.000 0.433 201 A N -0.220 122.620 122.820 0.033 0.000 1.940 201 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 201 A C 1.917 179.483 177.584 -0.030 0.000 1.176 201 A CA 1.972 54.016 52.037 0.013 0.000 0.631 201 A CB -0.473 18.533 19.000 0.011 0.000 0.814 201 A HN 0.378 nan 8.150 nan 0.000 0.446 202 D N 0.017 120.387 120.400 -0.051 0.000 2.117 202 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 202 D C 1.889 178.104 176.300 -0.142 0.000 0.987 202 D CA 1.248 55.202 54.000 -0.077 0.000 0.829 202 D CB -0.318 40.441 40.800 -0.068 0.000 0.961 202 D HN 0.538 nan 8.370 nan 0.000 0.460 203 I N 1.345 121.776 120.570 -0.231 0.000 2.226 203 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 203 I C 2.525 178.379 176.117 -0.439 0.000 1.100 203 I CA 0.992 62.023 61.300 -0.449 0.000 1.374 203 I CB -0.213 37.338 38.000 -0.747 0.000 1.057 203 I HN -0.091 nan 8.210 nan 0.000 0.413 204 A N 0.499 123.166 122.820 -0.256 0.000 1.972 204 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 204 A C 2.428 180.013 177.584 0.001 0.000 1.169 204 A CA 1.593 53.640 52.037 0.017 0.000 0.635 204 A CB -0.623 18.460 19.000 0.138 0.000 0.810 204 A HN 0.355 nan 8.150 nan 0.000 0.446 205 R N -0.764 119.712 120.500 -0.039 0.000 2.115 205 R HA 0.096 4.436 4.340 -0.000 0.000 0.226 205 R C 1.358 177.639 176.300 -0.031 0.000 1.100 205 R CA 1.104 57.189 56.100 -0.024 0.000 0.980 205 R CB -0.157 30.126 30.300 -0.029 0.000 0.875 205 R HN 0.524 nan 8.270 nan 0.000 0.445 206 L N -0.108 121.073 121.223 -0.070 0.000 2.590 206 L HA 0.158 4.498 4.340 -0.000 0.000 0.227 206 L C 0.508 177.343 176.870 -0.058 0.000 1.099 206 L CA 0.001 54.800 54.840 -0.068 0.000 0.872 206 L CB 0.847 42.846 42.059 -0.101 0.000 1.088 206 L HN 0.177 nan 8.230 nan 0.000 0.479 207 T N -4.485 110.039 114.554 -0.050 0.000 2.942 207 T HA 0.407 4.757 4.350 -0.000 0.000 0.289 207 T C -0.345 174.413 174.700 0.097 0.000 1.044 207 T CA -0.934 61.170 62.100 0.006 0.000 1.023 207 T CB 2.402 71.245 68.868 -0.041 0.000 1.123 207 T HN -0.173 nan 8.240 nan 0.000 0.512 211 Y N 0.903 121.155 120.300 -0.081 0.000 2.512 211 Y HA 0.865 5.415 4.550 -0.000 0.000 0.348 211 Y C -1.620 174.262 175.900 -0.031 0.000 0.990 211 Y CA -2.164 55.836 58.100 -0.167 0.000 1.033 211 Y CB 1.653 40.116 38.460 0.006 0.000 1.259 211 Y HN 0.703 nan 8.280 nan 0.000 0.461 212 I N 3.733 124.344 120.570 0.070 0.000 2.312 212 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 212 I C 0.571 176.932 176.117 0.406 0.000 1.008 212 I CA -0.837 60.547 61.300 0.139 0.000 1.226 212 I CB 1.340 39.323 38.000 -0.028 0.000 1.371 212 I HN 0.986 nan 8.210 nan 0.000 0.468 213 G N 3.846 112.886 108.800 0.400 0.000 2.355 213 G HA2 0.429 4.389 3.960 -0.000 0.000 0.276 213 G HA3 0.429 4.389 3.960 -0.000 0.000 0.276 213 G C 0.615 175.760 174.900 0.409 0.000 1.198 213 G CA -0.176 45.210 45.100 0.477 0.000 0.876 213 G HN 0.821 nan 8.290 nan 0.000 0.478 214 A N 2.277 125.270 122.820 0.288 0.000 2.063 214 A HA 0.138 4.458 4.320 -0.000 0.000 0.211 214 A C 2.341 179.950 177.584 0.042 0.000 1.177 214 A CA 1.528 53.566 52.037 0.002 0.000 0.759 214 A CB -0.242 18.429 19.000 -0.549 0.000 0.857 214 A HN 0.539 nan 8.150 nan 0.000 0.468 215 T N 0.751 115.378 114.554 0.121 0.000 2.737 215 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 215 T C 1.552 176.359 174.700 0.179 0.000 1.040 215 T CA 1.919 64.099 62.100 0.133 0.000 1.142 215 T CB -0.192 68.744 68.868 0.113 0.000 0.861 215 T HN 0.524 nan 8.240 nan 0.000 0.456 216 K N 0.298 120.810 120.400 0.187 0.000 2.387 216 K HA 0.436 4.756 4.320 -0.000 0.000 0.198 216 K C 1.206 177.947 176.600 0.235 0.000 1.022 216 K CA 0.068 56.499 56.287 0.240 0.000 1.128 216 K CB 0.638 33.258 32.500 0.200 0.000 0.853 216 K HN 0.208 nan 8.250 nan 0.000 0.523 217 A N 0.038 122.937 122.820 0.132 0.000 2.635 217 A HA 0.464 4.784 4.320 -0.000 0.000 0.279 217 A C 0.964 178.370 177.584 -0.296 0.000 1.122 217 A CA 0.270 52.301 52.037 -0.011 0.000 0.965 217 A CB 0.549 19.493 19.000 -0.094 0.000 1.221 217 A HN 0.283 nan 8.150 nan 0.000 0.566 218 G N -1.561 106.924 108.800 -0.526 0.000 2.813 218 G HA2 0.157 4.117 3.960 -0.000 0.000 0.194 218 G HA3 0.157 4.117 3.960 -0.000 0.000 0.194 218 G C 0.714 175.245 174.900 -0.616 0.000 1.010 218 G CA 0.188 44.595 45.100 -1.154 0.000 0.771 218 G HN 1.230 nan 8.290 nan 0.000 0.485 222 G N 1.478 110.343 108.800 0.107 0.000 3.055 222 G HA2 0.428 4.388 3.960 -0.000 0.000 0.685 222 G HA3 0.428 4.388 3.960 -0.000 0.000 0.685 222 G C -1.961 173.126 174.900 0.311 0.000 1.212 222 G CA -0.765 44.392 45.100 0.096 0.000 0.822 222 G HN 0.879 nan 8.290 nan 0.000 0.610 223 E N 0.030 120.397 120.200 0.278 0.000 2.293 223 E HA 0.709 5.059 4.350 -0.000 0.000 0.270 223 E C 0.013 176.663 176.600 0.083 0.000 0.879 223 E CA -0.502 56.063 56.400 0.274 0.000 0.756 223 E CB 2.137 31.771 29.700 -0.110 0.000 1.208 223 E HN 1.506 nan 8.360 nan 0.000 0.428 224 A N 2.980 125.734 122.820 -0.110 0.000 2.444 224 A HA 0.352 4.672 4.320 -0.000 0.000 0.332 224 A C -0.416 176.958 177.584 -0.349 0.000 1.430 224 A CA -0.626 51.089 52.037 -0.535 0.000 0.975 224 A CB -0.206 18.249 19.000 -0.909 0.000 1.147 224 A HN 0.418 nan 8.150 nan 0.000 0.524 225 L N 5.047 126.091 121.223 -0.297 0.000 2.369 225 L HA 0.306 4.646 4.340 -0.000 0.000 0.279 225 L C -0.565 176.119 176.870 -0.310 0.000 1.108 225 L CA 0.091 54.824 54.840 -0.179 0.000 0.852 225 L CB 0.037 42.044 42.059 -0.087 0.000 1.169 225 L HN 0.508 nan 8.230 nan 0.000 0.452 226 I N 7.198 127.540 120.570 -0.380 0.000 2.321 226 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 226 I C 0.005 176.003 176.117 -0.197 0.000 0.998 226 I CA -0.423 60.628 61.300 -0.416 0.000 1.227 226 I CB 1.027 38.599 38.000 -0.713 0.000 1.368 226 I HN 0.500 nan 8.210 nan 0.000 0.466 227 I N 6.873 127.357 120.570 -0.143 0.000 2.354 227 I HA 0.252 4.422 4.170 -0.000 0.000 0.286 227 I C 0.757 176.851 176.117 -0.040 0.000 1.007 227 I CA -0.294 60.974 61.300 -0.054 0.000 1.167 227 I CB 1.600 39.578 38.000 -0.036 0.000 1.320 227 I HN 0.486 nan 8.210 nan 0.000 0.458 228 L N 4.194 125.426 121.223 0.015 0.000 2.316 228 L HA 0.151 4.491 4.340 -0.000 0.000 0.207 228 L C 1.299 178.187 176.870 0.029 0.000 1.070 228 L CA 0.422 55.282 54.840 0.032 0.000 0.820 228 L CB -0.132 41.977 42.059 0.084 0.000 0.992 228 L HN 0.588 nan 8.230 nan 0.000 0.466 229 N N 0.935 119.656 118.700 0.035 0.000 2.442 229 N HA -0.095 4.645 4.740 -0.000 0.000 0.265 229 N C 0.325 175.844 175.510 0.015 0.000 1.138 229 N CA 0.341 53.420 53.050 0.048 0.000 0.956 229 N CB 1.438 39.980 38.487 0.090 0.000 1.067 229 N HN 0.071 nan 8.380 nan 0.000 0.474 230 D N 3.399 123.815 120.400 0.026 0.000 2.182 230 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 230 D C 1.557 177.861 176.300 0.007 0.000 0.986 230 D CA 1.498 55.505 54.000 0.012 0.000 0.847 230 D CB 0.230 41.041 40.800 0.018 0.000 0.942 230 D HN 0.682 nan 8.370 nan 0.000 0.467 231 A N -0.438 122.397 122.820 0.025 0.000 2.067 231 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 231 A C 2.070 179.626 177.584 -0.047 0.000 1.158 231 A CA 0.634 52.683 52.037 0.021 0.000 0.661 231 A CB -0.395 18.666 19.000 0.102 0.000 0.801 231 A HN 0.350 nan 8.150 nan 0.000 0.452 232 L N -1.413 119.747 121.223 -0.104 0.000 2.529 232 L HA 0.028 4.368 4.340 -0.000 0.000 0.223 232 L C 2.138 178.946 176.870 -0.104 0.000 1.113 232 L CA 0.393 55.129 54.840 -0.175 0.000 0.861 232 L CB -0.169 41.728 42.059 -0.270 0.000 1.012 232 L HN 0.320 nan 8.230 nan 0.000 0.461 233 K N 0.417 120.784 120.400 -0.055 0.000 2.062 233 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 233 K C -1.410 175.182 176.600 -0.014 0.000 1.051 233 K CA 0.177 56.454 56.287 -0.016 0.000 0.941 233 K CB -1.040 31.457 32.500 -0.005 0.000 0.719 233 K HN 0.201 nan 8.250 nan 0.000 0.440 234 P HA 0.004 nan 4.420 nan 0.000 0.263 234 P C -0.742 176.525 177.300 -0.055 0.000 1.195 234 P CA 0.529 63.608 63.100 -0.035 0.000 0.762 234 P CB 0.302 31.976 31.700 -0.044 0.000 0.799 235 N N 1.216 119.895 118.700 -0.035 0.000 2.741 235 N HA -0.251 4.489 4.740 -0.000 0.000 0.251 235 N C 1.034 176.533 175.510 -0.018 0.000 1.112 235 N CA 1.070 54.105 53.050 -0.024 0.000 0.750 235 N CB -1.439 36.924 38.487 -0.207 0.000 1.119 235 N HN 0.543 nan 8.380 nan 0.000 0.561 236 A N 0.469 123.238 122.820 -0.085 0.000 1.978 236 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 236 A C 2.253 179.679 177.584 -0.264 0.000 1.170 236 A CA 1.741 53.654 52.037 -0.207 0.000 0.636 236 A CB -0.280 18.533 19.000 -0.311 0.000 0.810 236 A HN 0.462 nan 8.150 nan 0.000 0.448 237 R N -1.735 118.630 120.500 -0.226 0.000 2.115 237 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 237 R C 2.031 178.250 176.300 -0.134 0.000 1.111 237 R CA 1.429 57.406 56.100 -0.204 0.000 0.976 237 R CB -0.419 29.798 30.300 -0.138 0.000 0.870 237 R HN 0.714 nan 8.270 nan 0.000 0.445 238 H N 0.183 119.171 119.070 -0.137 0.000 2.319 238 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 238 H C 1.808 177.069 175.328 -0.113 0.000 1.092 238 H CA 1.720 57.701 56.048 -0.112 0.000 1.302 238 H CB -0.148 29.560 29.762 -0.090 0.000 1.373 238 H HN 0.057 nan 8.280 nan 0.000 0.497 239 L N 0.269 121.492 121.223 0.001 0.000 2.093 239 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 239 L C 1.945 178.764 176.870 -0.084 0.000 1.085 239 L CA 1.317 56.125 54.840 -0.053 0.000 0.755 239 L CB -0.499 41.508 42.059 -0.086 0.000 0.904 239 L HN 0.275 nan 8.230 nan 0.000 0.435 240 I N -0.332 120.165 120.570 -0.122 0.000 2.208 240 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 240 I C 2.494 178.557 176.117 -0.089 0.000 1.097 240 I CA 1.559 62.785 61.300 -0.123 0.000 1.363 240 I CB -0.365 37.536 38.000 -0.165 0.000 1.051 240 I HN 0.272 nan 8.210 nan 0.000 0.413 241 K N 1.263 121.604 120.400 -0.099 0.000 2.026 241 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 241 K C 2.177 178.737 176.600 -0.067 0.000 1.048 241 K CA 1.646 57.876 56.287 -0.096 0.000 0.929 241 K CB -0.363 32.041 32.500 -0.160 0.000 0.713 241 K HN 0.273 nan 8.250 nan 0.000 0.439 242 Q N -0.256 119.510 119.800 -0.057 0.000 2.135 242 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 242 Q C 1.092 177.071 176.000 -0.035 0.000 0.981 242 Q CA 1.271 57.051 55.803 -0.039 0.000 0.856 242 Q CB 0.099 28.821 28.738 -0.027 0.000 0.902 242 Q HN 0.120 nan 8.270 nan 0.000 0.425 243 R N -0.932 119.543 120.500 -0.042 0.000 2.320 243 R HA 0.117 4.457 4.340 -0.000 0.000 0.211 243 R C 0.973 177.254 176.300 -0.031 0.000 0.931 243 R CA 0.735 56.813 56.100 -0.037 0.000 1.071 243 R CB 0.224 30.495 30.300 -0.048 0.000 1.025 243 R HN 0.493 nan 8.270 nan 0.000 0.495 244 G N -0.114 108.669 108.800 -0.027 0.000 2.143 244 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.249 244 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.249 244 G C 0.713 175.605 174.900 -0.014 0.000 0.981 244 G CA 0.345 45.437 45.100 -0.014 0.000 0.665 244 G HN 0.459 nan 8.290 nan 0.000 0.528 245 A N -1.030 121.772 122.820 -0.029 0.000 2.308 245 A HA 0.744 5.064 4.320 -0.000 0.000 0.217 245 A C 1.027 178.595 177.584 -0.025 0.000 1.216 245 A CA 0.859 52.873 52.037 -0.038 0.000 0.864 245 A CB 0.240 19.202 19.000 -0.063 0.000 0.902 245 A HN 0.916 nan 8.150 nan 0.000 0.499 249 K N 1.703 121.870 120.400 -0.387 0.000 2.758 249 K HA 0.339 4.659 4.320 -0.000 0.000 0.250 249 K C 1.105 177.273 176.600 -0.721 0.000 1.268 249 K CA 0.306 56.142 56.287 -0.751 0.000 1.228 249 K CB 0.174 32.106 32.500 -0.945 0.000 1.715 249 K HN 0.467 nan 8.250 nan 0.000 0.334 250 G N 0.819 109.446 108.800 -0.288 0.000 2.598 250 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.215 250 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.215 250 G C 1.134 175.977 174.900 -0.095 0.000 1.131 250 G CA -0.117 44.892 45.100 -0.152 0.000 0.785 250 G HN 0.763 nan 8.290 nan 0.000 0.539 251 W N 0.569 121.822 121.300 -0.078 0.000 2.421 251 W HA 0.160 4.820 4.660 -0.000 0.000 0.270 251 W C 1.495 177.934 176.519 -0.133 0.000 1.233 251 W CA 0.061 57.340 57.345 -0.110 0.000 1.226 251 W CB -0.405 28.926 29.460 -0.214 0.000 1.121 251 W HN 0.064 nan 8.180 nan 0.000 0.579 252 L N 0.684 121.576 121.223 -0.552 0.000 2.217 252 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 252 L C 2.510 179.333 176.870 -0.078 0.000 1.107 252 L CA 0.899 55.549 54.840 -0.316 0.000 0.783 252 L CB -0.589 41.266 42.059 -0.340 0.000 0.919 252 L HN 0.135 nan 8.230 nan 0.000 0.442 253 L N -0.671 120.438 121.223 -0.189 0.000 2.072 253 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 253 L C 2.712 179.415 176.870 -0.279 0.000 1.079 253 L CA 1.196 55.892 54.840 -0.239 0.000 0.752 253 L CB -1.077 40.798 42.059 -0.305 0.000 0.906 253 L HN 0.250 nan 8.230 nan 0.000 0.436 254 G N 0.376 108.928 108.800 -0.413 0.000 2.442 254 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 254 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 254 G C 1.618 176.370 174.900 -0.247 0.000 1.141 254 G CA 0.761 45.535 45.100 -0.542 0.000 0.763 254 G HN 0.272 nan 8.290 nan 0.000 0.554 255 I N 0.409 120.871 120.570 -0.179 0.000 2.286 255 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 255 I C 2.986 179.008 176.117 -0.159 0.000 1.115 255 I CA 0.910 62.097 61.300 -0.189 0.000 1.392 255 I CB -0.107 37.749 38.000 -0.239 0.000 1.065 255 I HN 0.172 nan 8.210 nan 0.000 0.418 256 Q N 0.301 119.998 119.800 -0.172 0.000 2.045 256 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 256 Q C 2.180 177.958 176.000 -0.369 0.000 0.991 256 Q CA 2.030 57.665 55.803 -0.279 0.000 0.851 256 Q CB -0.777 27.750 28.738 -0.352 0.000 0.911 256 Q HN 0.466 nan 8.270 nan 0.000 0.418 257 F N 1.067 120.903 119.950 -0.190 0.000 2.367 257 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 257 F C 2.443 178.172 175.800 -0.119 0.000 1.094 257 F CA 0.899 58.807 58.000 -0.153 0.000 1.409 257 F CB -0.181 38.733 39.000 -0.142 0.000 1.064 257 F HN 0.205 nan 8.300 nan 0.000 0.528 258 E N 0.427 120.636 120.200 0.015 0.000 2.110 258 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 258 E C 2.057 178.654 176.600 -0.005 0.000 0.988 258 E CA 1.383 57.794 56.400 0.020 0.000 0.804 258 E CB 0.032 29.746 29.700 0.023 0.000 0.745 258 E HN 0.240 nan 8.360 nan 0.000 0.458 259 V N 1.252 121.133 119.914 -0.055 0.000 2.379 259 V HA -0.059 4.061 4.120 -0.000 0.000 0.243 259 V C 1.774 177.816 176.094 -0.087 0.000 1.035 259 V CA 0.678 62.937 62.300 -0.068 0.000 1.035 259 V CB -0.245 31.522 31.823 -0.092 0.000 0.673 259 V HN 0.194 nan 8.190 nan 0.000 0.457 263 D N 3.305 123.749 120.400 0.072 0.000 2.772 263 D HA -0.245 4.395 4.640 -0.000 0.000 0.233 263 D C 0.045 176.408 176.300 0.105 0.000 1.143 263 D CA 1.739 55.784 54.000 0.075 0.000 0.700 263 D CB -1.167 39.664 40.800 0.052 0.000 1.076 263 D HN 0.958 nan 8.370 nan 0.000 0.430 264 N N -1.644 117.158 118.700 0.170 0.000 2.828 264 N HA -0.293 4.447 4.740 -0.000 0.000 0.248 264 N C 1.191 176.842 175.510 0.236 0.000 1.044 264 N CA 0.704 53.922 53.050 0.280 0.000 0.851 264 N CB -0.831 37.778 38.487 0.203 0.000 1.136 264 N HN 0.288 nan 8.380 nan 0.000 0.572 265 L N 0.680 121.972 121.223 0.115 0.000 2.012 265 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 265 L C 1.990 178.863 176.870 0.004 0.000 1.073 265 L CA 2.299 57.144 54.840 0.008 0.000 0.748 265 L CB -0.836 41.160 42.059 -0.105 0.000 0.891 265 L HN 0.388 nan 8.230 nan 0.000 0.431 266 F N -0.440 119.409 119.950 -0.168 0.000 2.087 266 F HA -0.320 4.207 4.527 -0.000 0.000 0.299 266 F C 1.968 177.598 175.800 -0.283 0.000 1.100 266 F CA 1.968 59.784 58.000 -0.307 0.000 1.226 266 F CB -0.508 38.217 39.000 -0.459 0.000 0.983 266 F HN 0.125 nan 8.300 nan 0.000 0.479 267 F N 0.439 120.430 119.950 0.068 0.000 2.293 267 F HA -0.029 4.498 4.527 -0.000 0.000 0.297 267 F C 2.335 178.123 175.800 -0.020 0.000 1.089 267 F CA 1.217 59.211 58.000 -0.011 0.000 1.377 267 F CB -0.913 38.135 39.000 0.081 0.000 1.051 267 F HN -0.009 nan 8.300 nan 0.000 0.511 268 E N 0.514 120.817 120.200 0.172 0.000 2.072 268 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 268 E C 2.245 178.899 176.600 0.090 0.000 0.985 268 E CA 1.101 57.572 56.400 0.118 0.000 0.801 268 E CB -0.307 29.451 29.700 0.096 0.000 0.750 268 E HN 0.394 nan 8.360 nan 0.000 0.452 269 L N 0.214 121.446 121.223 0.015 0.000 2.093 269 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 269 L C 2.591 179.496 176.870 0.058 0.000 1.085 269 L CA 1.093 55.957 54.840 0.041 0.000 0.755 269 L CB -0.690 41.337 42.059 -0.053 0.000 0.904 269 L HN 0.240 nan 8.230 nan 0.000 0.435 270 G N -0.200 108.555 108.800 -0.075 0.000 2.418 270 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 270 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 270 G C 1.780 176.705 174.900 0.042 0.000 1.158 270 G CA 0.856 45.912 45.100 -0.074 0.000 0.771 270 G HN 0.461 nan 8.290 nan 0.000 0.545 271 A N 0.366 123.236 122.820 0.083 0.000 1.898 271 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 271 A C 2.049 179.695 177.584 0.104 0.000 1.181 271 A CA 1.988 54.079 52.037 0.090 0.000 0.620 271 A CB -0.844 18.215 19.000 0.099 0.000 0.819 271 A HN 0.582 nan 8.150 nan 0.000 0.442 272 H N 0.715 119.814 119.070 0.049 0.000 2.352 272 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 272 H C 2.443 177.793 175.328 0.036 0.000 1.097 272 H CA 2.524 58.604 56.048 0.053 0.000 1.311 272 H CB 0.009 29.824 29.762 0.087 0.000 1.377 272 H HN 0.572 nan 8.280 nan 0.000 0.504 273 S N -0.134 115.710 115.700 0.241 0.000 2.382 273 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 273 S C 1.956 176.573 174.600 0.029 0.000 1.027 273 S CA 1.254 59.543 58.200 0.149 0.000 0.991 273 S CB -0.209 63.065 63.200 0.124 0.000 0.823 273 S HN 0.489 nan 8.310 nan 0.000 0.469 274 N N 1.763 120.473 118.700 0.017 0.000 2.216 274 N HA 0.066 4.806 4.740 -0.000 0.000 0.183 274 N C 0.856 176.337 175.510 -0.047 0.000 1.017 274 N CA 0.742 53.785 53.050 -0.012 0.000 0.861 274 N CB -0.447 38.043 38.487 0.005 0.000 0.986 274 N HN 0.623 nan 8.380 nan 0.000 0.428 278 A N 0.756 123.514 122.820 -0.103 0.000 1.940 278 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 278 A C 1.932 179.467 177.584 -0.083 0.000 1.176 278 A CA 1.794 53.786 52.037 -0.075 0.000 0.631 278 A CB -0.753 18.216 19.000 -0.051 0.000 0.814 278 A HN 0.634 nan 8.150 nan 0.000 0.446 279 I N -0.363 120.137 120.570 -0.115 0.000 2.163 279 I HA -0.280 3.889 4.170 -0.000 0.000 0.243 279 I C 2.368 178.411 176.117 -0.122 0.000 1.085 279 I CA 1.240 62.471 61.300 -0.115 0.000 1.347 279 I CB -0.335 37.528 38.000 -0.229 0.000 1.044 279 I HN 0.301 nan 8.210 nan 0.000 0.408 280 L N 0.402 121.501 121.223 -0.207 0.000 2.083 280 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 280 L C 2.615 179.403 176.870 -0.138 0.000 1.083 280 L CA 1.415 56.104 54.840 -0.252 0.000 0.752 280 L CB -0.580 41.176 42.059 -0.505 0.000 0.899 280 L HN 0.235 nan 8.230 nan 0.000 0.433 281 K N 0.402 120.733 120.400 -0.116 0.000 2.025 281 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 281 K C 2.207 178.790 176.600 -0.028 0.000 1.049 281 K CA 1.212 57.462 56.287 -0.062 0.000 0.933 281 K CB -0.088 32.383 32.500 -0.049 0.000 0.714 281 K HN 0.232 nan 8.250 nan 0.000 0.438 282 A N 0.834 123.639 122.820 -0.025 0.000 1.908 282 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 282 A C 2.336 179.924 177.584 0.006 0.000 1.181 282 A CA 2.069 54.104 52.037 -0.004 0.000 0.627 282 A CB -1.301 17.701 19.000 0.002 0.000 0.818 282 A HN 0.567 nan 8.150 nan 0.000 0.445 283 G N -0.310 108.497 108.800 0.012 0.000 2.421 283 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 283 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 283 G C 1.557 176.475 174.900 0.030 0.000 1.171 283 G CA 0.993 46.111 45.100 0.031 0.000 0.775 283 G HN 0.435 nan 8.290 nan 0.000 0.543 284 L N 0.057 121.299 121.223 0.032 0.000 2.042 284 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 284 L C 2.854 179.734 176.870 0.015 0.000 1.076 284 L CA 1.374 56.233 54.840 0.032 0.000 0.749 284 L CB -0.309 41.765 42.059 0.025 0.000 0.893 284 L HN 0.287 nan 8.230 nan 0.000 0.432 285 E N -0.351 119.854 120.200 0.008 0.000 2.216 285 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 285 E C 2.217 178.819 176.600 0.004 0.000 0.988 285 E CA 0.756 57.159 56.400 0.005 0.000 0.834 285 E CB -0.038 29.664 29.700 0.003 0.000 0.772 285 E HN 0.471 nan 8.360 nan 0.000 0.479 286 A N 0.233 123.056 122.820 0.005 0.000 2.066 286 A HA -0.106 4.213 4.320 -0.000 0.000 0.218 286 A C 1.976 179.560 177.584 0.000 0.000 1.157 286 A CA 0.613 52.652 52.037 0.003 0.000 0.670 286 A CB -0.229 18.774 19.000 0.005 0.000 0.804 286 A HN 0.315 nan 8.150 nan 0.000 0.453 287 C N -1.049 118.252 119.300 0.000 0.000 2.754 287 C HA 0.474 4.934 4.460 -0.000 0.000 0.276 287 C C 1.862 176.849 174.990 -0.004 0.000 1.264 287 C CA 0.050 59.065 59.018 -0.005 0.000 1.700 287 C CB -1.099 26.635 27.740 -0.009 0.000 1.885 287 C HN 1.006 nan 8.230 nan 0.000 0.607 288 G N 1.406 110.205 108.800 -0.001 0.000 2.143 288 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 288 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 288 G C -0.105 174.794 174.900 -0.001 0.000 0.991 288 G CA -0.127 44.972 45.100 -0.002 0.000 0.689 288 G HN 0.576 nan 8.290 nan 0.000 0.522 289 I N 1.126 121.698 120.570 0.003 0.000 2.365 289 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 289 I C 0.965 177.086 176.117 0.006 0.000 1.004 289 I CA -0.771 60.533 61.300 0.007 0.000 1.311 289 I CB 0.830 38.840 38.000 0.017 0.000 1.401 289 I HN -0.007 nan 8.210 nan 0.000 0.491 290 R N 6.501 127.001 120.500 0.001 0.000 2.486 290 R HA 0.595 4.935 4.340 -0.000 0.000 0.286 290 R C -0.880 175.422 176.300 0.003 0.000 0.999 290 R CA -0.870 55.227 56.100 -0.006 0.000 0.993 290 R CB 1.326 31.612 30.300 -0.023 0.000 1.084 290 R HN 0.510 nan 8.270 nan 0.000 0.487 291 L N 1.353 122.583 121.223 0.012 0.000 2.325 291 L HA 0.308 4.648 4.340 -0.000 0.000 0.279 291 L C 1.405 178.259 176.870 -0.027 0.000 1.054 291 L CA -0.388 54.480 54.840 0.046 0.000 0.804 291 L CB 1.518 43.633 42.059 0.094 0.000 1.200 291 L HN 0.750 nan 8.230 nan 0.000 0.436 292 A N 3.340 126.119 122.820 -0.069 0.000 2.015 292 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 292 A C 0.427 177.605 177.584 -0.677 0.000 1.163 292 A CA 0.853 52.625 52.037 -0.442 0.000 0.646 292 A CB 0.049 18.656 19.000 -0.656 0.000 0.806 292 A HN 0.667 nan 8.150 nan 0.000 0.448 293 W N -0.772 120.533 121.300 0.009 0.000 2.950 293 W HA 0.406 5.066 4.660 -0.000 0.000 0.340 293 W C -2.665 173.864 176.519 0.017 0.000 1.139 293 W CA -2.374 54.956 57.345 -0.026 0.000 1.188 293 W CB 0.760 30.156 29.460 -0.108 0.000 1.426 293 W HN -0.083 nan 8.180 nan 0.000 0.531 294 P HA 0.082 nan 4.420 nan 0.000 0.269 294 P C -0.532 176.854 177.300 0.143 0.000 1.209 294 P CA 0.332 63.513 63.100 0.134 0.000 0.776 294 P CB 1.344 33.096 31.700 0.086 0.000 0.876 295 S N 0.515 116.276 115.700 0.102 0.000 2.572 295 S HA 0.618 5.088 4.470 -0.000 0.000 0.274 295 S C -0.573 174.055 174.600 0.047 0.000 1.150 295 S CA -0.321 57.932 58.200 0.090 0.000 0.944 295 S CB 0.771 64.042 63.200 0.119 0.000 1.071 295 S HN 0.472 nan 8.310 nan 0.000 0.479 296 A N 3.021 125.861 122.820 0.033 0.000 2.610 296 A HA 0.652 4.972 4.320 -0.000 0.000 0.290 296 A C 0.396 177.989 177.584 0.015 0.000 1.001 296 A CA 0.204 52.252 52.037 0.018 0.000 1.004 296 A CB -0.405 18.603 19.000 0.014 0.000 1.220 296 A HN 1.171 nan 8.150 nan 0.000 0.507 297 S N -0.332 115.379 115.700 0.020 0.000 2.921 297 S HA 0.331 4.801 4.470 -0.000 0.000 0.315 297 S C 0.586 175.189 174.600 0.004 0.000 1.087 297 S CA 0.075 58.285 58.200 0.017 0.000 0.877 297 S CB 0.381 63.597 63.200 0.026 0.000 1.340 297 S HN 0.340 nan 8.310 nan 0.000 0.622 298 N N 0.244 118.947 118.700 0.006 0.000 2.383 298 N HA 0.046 4.785 4.740 -0.000 0.000 0.192 298 N C -0.403 175.087 175.510 -0.033 0.000 1.141 298 N CA -0.061 52.982 53.050 -0.011 0.000 0.851 298 N CB -0.158 38.335 38.487 0.010 0.000 0.976 298 N HN 0.623 nan 8.380 nan 0.000 0.465 299 Q N 0.524 120.316 119.800 -0.013 0.000 2.353 299 Q HA 0.580 4.920 4.340 -0.000 0.000 0.268 299 Q C -1.099 174.881 176.000 -0.033 0.000 1.045 299 Q CA -0.623 55.147 55.803 -0.054 0.000 0.811 299 Q CB 2.709 31.485 28.738 0.062 0.000 1.305 299 Q HN 0.156 nan 8.270 nan 0.000 0.447 300 L N 1.778 122.886 121.223 -0.193 0.000 2.370 300 L HA 0.557 4.897 4.340 -0.000 0.000 0.266 300 L C -1.018 175.707 176.870 -0.243 0.000 1.002 300 L CA -0.636 54.155 54.840 -0.082 0.000 0.818 300 L CB 1.567 43.550 42.059 -0.128 0.000 1.325 300 L HN 0.616 nan 8.230 nan 0.000 0.418 301 F N 2.809 122.833 119.950 0.123 0.000 2.523 301 F HA 0.311 4.838 4.527 -0.000 0.000 0.322 301 F C -2.108 173.746 175.800 0.089 0.000 1.361 301 F CA -1.858 56.246 58.000 0.174 0.000 1.151 301 F CB 0.625 39.865 39.000 0.399 0.000 1.391 301 F HN 0.148 nan 8.300 nan 0.000 0.566 302 P HA 0.139 nan 4.420 nan 0.000 0.271 302 P C -0.152 177.195 177.300 0.078 0.000 1.218 302 P CA 0.108 63.255 63.100 0.079 0.000 0.780 302 P CB 1.609 33.336 31.700 0.045 0.000 0.901 303 I N 3.487 124.084 120.570 0.045 0.000 2.306 303 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 303 I C 0.289 176.421 176.117 0.024 0.000 1.036 303 I CA -0.346 60.970 61.300 0.027 0.000 1.221 303 I CB 0.250 38.246 38.000 -0.006 0.000 1.385 303 I HN 0.083 nan 8.210 nan 0.000 0.472 304 L N 5.222 126.464 121.223 0.032 0.000 2.346 304 L HA 0.545 4.885 4.340 -0.000 0.000 0.274 304 L C 0.714 177.597 176.870 0.021 0.000 1.007 304 L CA -0.716 54.141 54.840 0.029 0.000 0.818 304 L CB 1.570 43.656 42.059 0.045 0.000 1.284 304 L HN 0.626 nan 8.230 nan 0.000 0.424 305 E N 1.115 121.323 120.200 0.014 0.000 2.392 305 E HA 0.039 4.389 4.350 -0.000 0.000 0.264 305 E C 0.455 177.063 176.600 0.014 0.000 1.024 305 E CA 0.163 56.569 56.400 0.010 0.000 0.903 305 E CB -0.150 29.553 29.700 0.005 0.000 0.963 305 E HN 0.828 nan 8.360 nan 0.000 0.432 306 N N 0.104 118.811 118.700 0.012 0.000 2.205 306 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 306 N C 1.364 176.882 175.510 0.014 0.000 1.015 306 N CA 1.563 54.621 53.050 0.014 0.000 0.862 306 N CB -0.244 38.249 38.487 0.010 0.000 0.986 306 N HN 0.788 nan 8.380 nan 0.000 0.429 310 A N 0.992 123.834 122.820 0.036 0.000 1.972 310 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 310 A C 1.992 179.596 177.584 0.034 0.000 1.169 310 A CA 2.456 54.512 52.037 0.032 0.000 0.635 310 A CB -0.470 18.543 19.000 0.020 0.000 0.810 310 A HN 0.380 nan 8.150 nan 0.000 0.446 311 E N -0.469 119.749 120.200 0.031 0.000 2.076 311 E HA 0.004 4.354 4.350 -0.000 0.000 0.190 311 E C 2.046 178.677 176.600 0.052 0.000 0.979 311 E CA 0.869 57.286 56.400 0.028 0.000 0.807 311 E CB -0.562 29.146 29.700 0.014 0.000 0.761 311 E HN 0.705 nan 8.360 nan 0.000 0.454 312 L N 0.815 122.082 121.223 0.074 0.000 2.131 312 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 312 L C 2.245 179.245 176.870 0.217 0.000 1.092 312 L CA 1.308 56.240 54.840 0.155 0.000 0.759 312 L CB -0.535 41.611 42.059 0.144 0.000 0.903 312 L HN 0.300 nan 8.230 nan 0.000 0.435 313 N N -0.110 118.674 118.700 0.140 0.000 2.364 313 N HA -0.179 4.561 4.740 -0.000 0.000 0.183 313 N C 1.450 176.996 175.510 0.060 0.000 1.022 313 N CA 0.678 53.795 53.050 0.113 0.000 0.883 313 N CB -0.094 38.435 38.487 0.071 0.000 0.965 313 N HN 0.405 nan 8.380 nan 0.000 0.438 314 N N 0.177 118.899 118.700 0.036 0.000 2.289 314 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 314 N C 0.352 175.817 175.510 -0.076 0.000 1.016 314 N CA 0.917 53.960 53.050 -0.011 0.000 0.872 314 N CB 0.153 38.634 38.487 -0.010 0.000 0.973 314 N HN 0.358 nan 8.380 nan 0.000 0.433 315 D N -1.428 118.898 120.400 -0.122 0.000 2.480 315 D HA 0.131 4.771 4.640 -0.000 0.000 0.243 315 D C -0.613 175.201 176.300 -0.811 0.000 1.120 315 D CA 0.221 53.941 54.000 -0.467 0.000 0.835 315 D CB 0.888 41.324 40.800 -0.606 0.000 1.204 315 D HN -0.011 nan 8.370 nan 0.000 0.513 316 F N 1.117 121.161 119.950 0.157 0.000 2.591 316 F HA 0.312 4.839 4.527 -0.000 0.000 0.309 316 F C 0.166 176.050 175.800 0.141 0.000 1.098 316 F CA -1.106 57.022 58.000 0.213 0.000 0.937 316 F CB 1.776 41.065 39.000 0.481 0.000 1.250 316 F HN -0.392 nan 8.300 nan 0.000 0.447 320 T N 5.879 120.087 114.554 -0.576 0.000 2.749 320 T HA 0.374 4.724 4.350 -0.000 0.000 0.295 320 T C 0.789 175.153 174.700 -0.560 0.000 0.936 320 T CA -0.249 61.614 62.100 -0.394 0.000 1.060 320 T CB 1.268 69.992 68.868 -0.241 0.000 0.904 320 T HN 0.529 nan 8.240 nan 0.000 0.500 321 V N 2.201 122.033 119.914 -0.138 0.000 2.521 321 V HA 0.347 4.467 4.120 -0.000 0.000 0.239 321 V C 1.301 177.457 176.094 0.103 0.000 1.053 321 V CA 1.392 63.750 62.300 0.096 0.000 1.073 321 V CB -0.264 31.795 31.823 0.394 0.000 0.746 321 V HN 1.004 nan 8.190 nan 0.000 0.476 322 E N 0.431 120.684 120.200 0.088 0.000 2.454 322 E HA 0.532 4.882 4.350 -0.000 0.000 0.315 322 E C -3.075 173.552 176.600 0.046 0.000 0.907 322 E CA -1.497 54.949 56.400 0.076 0.000 0.797 322 E CB 1.020 30.787 29.700 0.112 0.000 1.396 322 E HN 0.230 nan 8.360 nan 0.000 0.389 323 P HA 0.399 nan 4.420 nan 0.000 0.269 323 P C -0.383 176.928 177.300 0.019 0.000 1.209 323 P CA -0.168 62.942 63.100 0.017 0.000 0.776 323 P CB 0.615 32.322 31.700 0.011 0.000 0.876 324 L N 0.916 122.147 121.223 0.013 0.000 2.341 324 L HA 0.542 4.882 4.340 -0.000 0.000 0.267 324 L C 1.710 178.583 176.870 0.005 0.000 1.009 324 L CA -0.995 53.849 54.840 0.007 0.000 0.819 324 L CB 1.423 43.482 42.059 0.000 0.000 1.323 324 L HN 0.202 nan 8.230 nan 0.000 0.425 325 K N 0.517 120.919 120.400 0.003 0.000 2.280 325 K HA -0.136 4.184 4.320 -0.000 0.000 0.202 325 K C 0.945 177.546 176.600 0.001 0.000 1.047 325 K CA 1.684 57.973 56.287 0.003 0.000 0.942 325 K CB -0.726 nan 32.500 nan 0.000 0.739 325 K HN 0.846 nan 8.250 nan 0.000 0.457 326 D N -1.212 119.187 120.400 -0.001 0.000 2.413 326 D HA 0.197 4.837 4.640 -0.000 0.000 0.237 326 D C 0.850 177.149 176.300 -0.001 0.000 1.171 326 D CA 0.346 54.344 54.000 -0.003 0.000 0.839 326 D CB -0.701 40.095 40.800 -0.006 0.000 0.950 326 D HN 0.558 nan 8.370 nan 0.000 0.499 327 G N 0.426 109.227 108.800 0.001 0.000 2.176 327 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 327 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 327 G C 0.275 175.178 174.900 0.004 0.000 1.024 327 G CA 0.626 45.728 45.100 0.003 0.000 0.755 327 G HN 0.875 nan 8.290 nan 0.000 0.507 328 T N -3.447 111.109 114.554 0.004 0.000 2.883 328 T HA 0.721 5.071 4.350 -0.000 0.000 0.296 328 T C -0.204 174.503 174.700 0.011 0.000 1.117 328 T CA -0.300 61.804 62.100 0.007 0.000 1.006 328 T CB 2.780 71.649 68.868 0.003 0.000 1.191 328 T HN 0.752 nan 8.240 nan 0.000 0.508 329 C N 1.142 120.453 119.300 0.018 0.000 2.707 329 C HA 0.712 5.172 4.460 -0.000 0.000 0.313 329 C C 0.610 175.626 174.990 0.043 0.000 1.209 329 C CA -0.975 58.059 59.018 0.026 0.000 1.635 329 C CB 0.661 28.414 27.740 0.022 0.000 2.206 329 C HN 0.943 nan 8.230 nan 0.000 0.485 333 L N 3.491 124.528 121.223 -0.309 0.000 2.317 333 L HA 0.656 4.996 4.340 -0.000 0.000 0.281 333 L C -0.431 176.285 176.870 -0.256 0.000 1.024 333 L CA -0.972 53.703 54.840 -0.275 0.000 0.810 333 L CB 1.959 43.740 42.059 -0.464 0.000 1.240 333 L HN 0.562 nan 8.230 nan 0.000 0.427 334 C N 2.152 121.373 119.300 -0.133 0.000 2.482 334 C HA 0.762 5.222 4.460 -0.000 0.000 0.317 334 C C 0.438 175.432 174.990 0.007 0.000 1.197 334 C CA -0.240 58.723 59.018 -0.092 0.000 1.432 334 C CB 1.386 29.064 27.740 -0.103 0.000 2.062 334 C HN 0.936 nan 8.230 nan 0.000 0.471 335 T N 2.018 116.569 114.554 -0.004 0.000 2.949 335 T HA 0.929 5.279 4.350 -0.000 0.000 0.287 335 T C -0.212 174.502 174.700 0.024 0.000 1.034 335 T CA -0.299 61.834 62.100 0.054 0.000 1.018 335 T CB 1.697 70.586 68.868 0.036 0.000 1.135 335 T HN 1.131 nan 8.240 nan 0.000 0.532 336 S N -0.287 115.424 115.700 0.018 0.000 2.688 336 S HA 0.367 4.837 4.470 -0.000 0.000 0.275 336 S C 0.971 175.587 174.600 0.026 0.000 1.175 336 S CA -0.603 57.600 58.200 0.004 0.000 0.818 336 S CB 0.370 63.496 63.200 -0.124 0.000 1.157 336 S HN 1.137 nan 8.310 nan 0.000 0.482 337 W N 0.579 121.899 121.300 0.033 0.000 2.313 337 W HA -0.095 4.565 4.660 -0.000 0.000 0.293 337 W C 1.269 177.709 176.519 -0.130 0.000 1.216 337 W CA 1.728 59.044 57.345 -0.048 0.000 1.223 337 W CB -1.470 27.961 29.460 -0.049 0.000 1.138 337 W HN 0.769 nan 8.180 nan 0.000 0.535 338 A N 0.860 122.969 122.820 -1.185 0.000 2.238 338 A HA 0.130 4.450 4.320 -0.000 0.000 0.210 338 A C 0.964 178.298 177.584 -0.416 0.000 1.179 338 A CA 0.523 51.874 52.037 -1.144 0.000 0.827 338 A CB -0.823 17.126 19.000 -1.751 0.000 0.856 338 A HN 0.096 nan 8.150 nan 0.000 0.488 339 T N 2.278 116.735 114.554 -0.160 0.000 2.902 339 T HA 0.110 4.460 4.350 -0.000 0.000 0.301 339 T C -0.042 174.762 174.700 0.172 0.000 1.012 339 T CA 0.366 62.529 62.100 0.105 0.000 1.151 339 T CB 0.261 69.249 68.868 0.199 0.000 0.946 339 T HN 0.451 nan 8.240 nan 0.000 0.542 340 E N 2.661 122.911 120.200 0.084 0.000 2.223 340 E HA 0.034 4.384 4.350 -0.000 0.000 0.282 340 E C 1.101 177.691 176.600 -0.017 0.000 1.046 340 E CA -0.241 56.150 56.400 -0.015 0.000 0.857 340 E CB 0.899 30.487 29.700 -0.187 0.000 1.055 340 E HN 0.716 nan 8.360 nan 0.000 0.409 341 E N 3.358 123.573 120.200 0.027 0.000 2.097 341 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 341 E C 1.249 177.823 176.600 -0.043 0.000 1.000 341 E CA 1.454 57.824 56.400 -0.050 0.000 0.804 341 E CB 0.238 29.936 29.700 -0.003 0.000 0.740 341 E HN 0.243 nan 8.360 nan 0.000 0.454 342 K N 0.438 120.856 120.400 0.030 0.000 2.103 342 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 342 K C 2.002 178.623 176.600 0.036 0.000 1.048 342 K CA 1.394 57.724 56.287 0.073 0.000 0.930 342 K CB 0.089 32.605 32.500 0.027 0.000 0.716 342 K HN 0.133 nan 8.250 nan 0.000 0.444 343 E N -0.327 119.820 120.200 -0.088 0.000 2.107 343 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 343 E C 2.173 178.908 176.600 0.225 0.000 0.982 343 E CA 0.940 57.305 56.400 -0.058 0.000 0.809 343 E CB -0.361 28.876 29.700 -0.771 0.000 0.756 343 E HN 0.332 nan 8.360 nan 0.000 0.459 344 C N 0.786 120.154 119.300 0.112 0.000 2.429 344 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 344 C C 2.502 177.465 174.990 -0.046 0.000 1.262 344 C CA 0.400 59.408 59.018 -0.017 0.000 1.733 344 C CB -1.199 26.409 27.740 -0.221 0.000 2.010 344 C HN 0.462 nan 8.230 nan 0.000 0.483 345 H N 0.596 119.709 119.070 0.071 0.000 2.423 345 H HA -0.030 4.526 4.556 -0.000 0.000 0.297 345 H C 2.445 177.829 175.328 0.093 0.000 1.075 345 H CA 1.178 57.261 56.048 0.058 0.000 1.342 345 H CB -0.330 29.451 29.762 0.033 0.000 1.395 345 H HN 0.544 nan 8.280 nan 0.000 0.530 346 R N -0.248 120.402 120.500 0.251 0.000 2.066 346 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 346 R C 2.262 178.734 176.300 0.286 0.000 1.131 346 R CA 1.206 57.470 56.100 0.273 0.000 0.955 346 R CB -0.492 30.017 30.300 0.349 0.000 0.851 346 R HN 0.186 nan 8.270 nan 0.000 0.432 347 F N 1.323 121.292 119.950 0.032 0.000 2.065 347 F HA -0.292 4.234 4.527 -0.000 0.000 0.298 347 F C 2.090 177.783 175.800 -0.178 0.000 1.112 347 F CA 1.641 59.388 58.000 -0.422 0.000 1.212 347 F CB -0.396 38.162 39.000 -0.736 0.000 0.975 347 F HN -0.256 nan 8.300 nan 0.000 0.476 348 V N 0.273 120.253 119.914 0.111 0.000 2.407 348 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 348 V C 2.312 178.394 176.094 -0.021 0.000 1.055 348 V CA 2.188 64.520 62.300 0.055 0.000 1.049 348 V CB -0.764 31.127 31.823 0.112 0.000 0.662 348 V HN 0.411 nan 8.190 nan 0.000 0.455 349 E N 0.350 120.564 120.200 0.023 0.000 2.072 349 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 349 E C 2.037 178.627 176.600 -0.017 0.000 0.985 349 E CA 1.547 57.957 56.400 0.017 0.000 0.801 349 E CB -0.358 29.375 29.700 0.054 0.000 0.750 349 E HN 0.316 nan 8.360 nan 0.000 0.452 350 V N 0.770 120.670 119.914 -0.023 0.000 2.295 350 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 350 V C 2.455 178.469 176.094 -0.134 0.000 1.049 350 V CA 1.719 63.995 62.300 -0.039 0.000 1.024 350 V CB -0.608 31.252 31.823 0.062 0.000 0.648 350 V HN 0.343 nan 8.190 nan 0.000 0.447 351 L N 0.111 121.168 121.223 -0.277 0.000 2.017 351 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 351 L C 2.415 179.209 176.870 -0.126 0.000 1.073 351 L CA 2.018 56.694 54.840 -0.274 0.000 0.745 351 L CB -0.652 41.176 42.059 -0.384 0.000 0.894 351 L HN 0.191 nan 8.230 nan 0.000 0.432 352 K N -0.999 119.350 120.400 -0.085 0.000 2.152 352 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 352 K C 2.138 178.717 176.600 -0.036 0.000 1.048 352 K CA 1.495 57.755 56.287 -0.044 0.000 0.933 352 K CB -0.057 32.428 32.500 -0.024 0.000 0.721 352 K HN 0.162 nan 8.250 nan 0.000 0.447 353 R N 0.243 120.720 120.500 -0.038 0.000 2.246 353 R HA 0.166 4.506 4.340 -0.000 0.000 0.199 353 R C 0.711 176.995 176.300 -0.028 0.000 0.984 353 R CA 0.177 56.261 56.100 -0.026 0.000 1.015 353 R CB 0.022 30.311 30.300 -0.017 0.000 0.930 353 R HN 0.039 nan 8.270 nan 0.000 0.475 354 L N 0.000 121.199 121.223 -0.040 0.000 2.949 354 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 354 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 354 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502