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 3c3n_1_A DATA FIRST_RESID 3 DATA SEQUENCE CLKLNLLDHV FANPFMNAAG VLCSTEEDLR CMTASSSGAL VSKSCTSAPR DATA SEQUENCE DGNPEPRYMA VPLGSINSMG LPNLGFDFYL KYASDLHDYS KKPLFLSISG DATA SEQUENCE LSVEENVAMV RRLAPVAQEK GVLLELNLSC PNVPGKPQVA YDFEAMRTYL DATA SEQUENCE QQVSLAYGLP FGVKMPPYFD IAHFDTAAAV LNEFPLVKFV TCVNSVGNGL DATA SEQUENCE VIDAESESVV IKPKQGFGGL GGKYILPTAL ANVNAFYRRC PDKLVFGCGG DATA SEQUENCE VYSGEDAFLH ILAGASMVQV GTALQEEGPG IFTRLEDELL EIMARKGYRT DATA SEQUENCE LEEFRGRVKT I 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 175.056 174.990 0.109 0.000 1.270 3 C CA 0.000 59.077 59.018 0.098 0.000 1.963 3 C CB 0.000 27.787 27.740 0.079 0.000 2.134 4 L N 1.101 122.389 121.223 0.107 0.000 2.653 4 L HA 0.266 4.606 4.340 0.000 0.000 0.231 4 L C 1.177 178.079 176.870 0.054 0.000 1.153 4 L CA 0.244 55.141 54.840 0.094 0.000 0.933 4 L CB -0.421 41.717 42.059 0.131 0.000 1.175 4 L HN 0.754 nan 8.230 nan 0.000 0.473 5 K N 2.823 123.263 120.400 0.066 0.000 2.298 5 K HA 0.457 4.777 4.320 0.000 0.000 0.280 5 K C -0.816 175.821 176.600 0.062 0.000 1.032 5 K CA -0.274 56.056 56.287 0.072 0.000 0.958 5 K CB 0.670 33.215 32.500 0.074 0.000 0.978 5 K HN 0.167 nan 8.250 nan 0.000 0.472 6 L N 1.033 122.314 121.223 0.097 0.000 2.409 6 L HA 0.542 4.882 4.340 0.000 0.000 0.262 6 L C -1.479 175.525 176.870 0.222 0.000 0.992 6 L CA -1.313 53.584 54.840 0.094 0.000 0.817 6 L CB 1.971 44.023 42.059 -0.013 0.000 1.350 6 L HN 0.460 nan 8.230 nan 0.000 0.411 7 N N 3.416 122.226 118.700 0.183 0.000 2.501 7 N HA 0.751 5.491 4.740 0.000 0.000 0.245 7 N C -1.214 174.457 175.510 0.267 0.000 0.974 7 N CA -0.170 53.012 53.050 0.221 0.000 0.941 7 N CB 1.546 40.107 38.487 0.123 0.000 1.122 7 N HN 0.538 nan 8.380 nan 0.000 0.507 8 L N 1.582 123.083 121.223 0.463 0.000 2.370 8 L HA 0.525 4.865 4.340 0.000 0.000 0.266 8 L C 0.216 177.404 176.870 0.529 0.000 1.002 8 L CA -1.189 53.906 54.840 0.425 0.000 0.818 8 L CB 1.857 44.106 42.059 0.316 0.000 1.325 8 L HN 0.414 nan 8.230 nan 0.000 0.418 9 L N 2.036 123.496 121.223 0.395 0.000 3.739 9 L HA -0.278 4.062 4.340 0.000 0.000 0.442 9 L C -0.481 176.650 176.870 0.435 0.000 1.241 9 L CA 0.158 55.236 54.840 0.396 0.000 0.819 9 L CB -1.847 40.483 42.059 0.451 0.000 1.679 9 L HN 0.818 nan 8.230 nan 0.000 0.889 10 D N -2.336 118.220 120.400 0.260 0.000 2.911 10 D HA -0.187 4.453 4.640 0.000 0.000 0.227 10 D C 0.222 176.473 176.300 -0.082 0.000 1.164 10 D CA 1.674 55.729 54.000 0.092 0.000 0.782 10 D CB -1.052 39.768 40.800 0.033 0.000 1.094 10 D HN 0.766 nan 8.370 nan 0.000 0.425 11 H N -2.282 116.801 119.070 0.022 0.000 2.894 11 H HA 0.752 5.308 4.556 0.000 0.000 0.368 11 H C -0.466 174.751 175.328 -0.185 0.000 1.181 11 H CA -0.837 55.113 56.048 -0.164 0.000 1.146 11 H CB 1.653 31.175 29.762 -0.400 0.000 1.839 11 H HN -0.123 nan 8.280 nan 0.000 0.557 12 V N 2.602 122.399 119.914 -0.195 0.000 2.417 12 V HA 0.337 4.457 4.120 0.000 0.000 0.291 12 V C -0.978 174.941 176.094 -0.292 0.000 1.024 12 V CA -0.513 61.721 62.300 -0.111 0.000 0.861 12 V CB 0.589 32.381 31.823 -0.053 0.000 0.985 12 V HN 0.508 nan 8.190 nan 0.000 0.436 13 F N 2.492 122.472 119.950 0.051 0.000 2.482 13 F HA 0.589 5.116 4.527 -0.000 0.000 0.331 13 F C 1.152 176.957 175.800 0.009 0.000 1.115 13 F CA -0.366 57.647 58.000 0.023 0.000 0.955 13 F CB 2.001 40.988 39.000 -0.023 0.000 1.136 13 F HN 0.550 nan 8.300 nan 0.000 0.452 14 A N 3.012 125.931 122.820 0.164 0.000 1.933 14 A HA -0.071 4.249 4.320 0.000 0.000 0.218 14 A C 0.384 178.038 177.584 0.117 0.000 1.175 14 A CA 1.970 54.074 52.037 0.112 0.000 0.628 14 A CB -0.833 18.222 19.000 0.091 0.000 0.814 14 A HN 0.910 nan 8.150 nan 0.000 0.444 15 N N -3.951 114.820 118.700 0.119 0.000 3.020 15 N HA 0.370 5.110 4.740 0.000 0.000 0.248 15 N C -2.806 172.636 175.510 -0.114 0.000 1.480 15 N CA -1.117 51.961 53.050 0.047 0.000 0.874 15 N CB 0.900 39.490 38.487 0.172 0.000 1.433 15 N HN -0.185 nan 8.380 nan 0.000 0.530 16 P HA 0.077 nan 4.420 nan 0.000 0.241 16 P C -0.641 176.241 177.300 -0.696 0.000 1.191 16 P CA 0.545 63.261 63.100 -0.640 0.000 0.771 16 P CB -0.022 31.242 31.700 -0.727 0.000 0.929 17 F N 2.300 122.179 119.950 -0.119 0.000 2.418 17 F HA 0.425 4.952 4.527 0.001 0.000 0.341 17 F C 1.255 176.919 175.800 -0.227 0.000 1.120 17 F CA -0.264 57.690 58.000 -0.078 0.000 1.232 17 F CB 0.328 39.414 39.000 0.143 0.000 1.175 17 F HN -0.102 nan 8.300 nan 0.000 0.569 18 M N 1.639 121.250 119.600 0.018 0.000 2.895 18 M HA 0.387 4.867 4.480 0.000 0.000 0.271 18 M C -1.683 174.673 176.300 0.094 0.000 1.174 18 M CA -1.162 54.024 55.300 -0.191 0.000 0.816 18 M CB 2.135 34.619 32.600 -0.192 0.000 1.647 18 M HN 0.540 nan 8.290 nan 0.000 0.506 19 N N 1.461 120.209 118.700 0.080 0.000 2.467 19 N HA 0.551 5.291 4.740 0.000 0.000 0.262 19 N C -0.688 174.863 175.510 0.068 0.000 1.234 19 N CA -0.173 53.014 53.050 0.229 0.000 0.952 19 N CB 1.343 39.945 38.487 0.192 0.000 1.158 19 N HN 0.848 nan 8.380 nan 0.000 0.463 20 A N 0.465 123.316 122.820 0.052 0.000 2.340 20 A HA 0.558 4.878 4.320 0.000 0.000 0.268 20 A C 0.559 178.145 177.584 0.003 0.000 1.100 20 A CA -0.442 51.598 52.037 0.006 0.000 0.803 20 A CB -0.144 18.859 19.000 0.004 0.000 1.043 20 A HN 0.976 nan 8.150 nan 0.000 0.488 21 A N 0.688 123.503 122.820 -0.008 0.000 2.555 21 A HA 0.457 4.778 4.320 0.000 0.000 0.233 21 A C 1.684 179.258 177.584 -0.017 0.000 1.060 21 A CA 1.005 53.034 52.037 -0.013 0.000 0.759 21 A CB -0.650 18.344 19.000 -0.011 0.000 0.995 21 A HN 2.764 nan 8.150 nan 0.000 0.506 22 G N 0.318 109.099 108.800 -0.033 0.000 2.336 22 G HA2 -0.199 3.761 3.960 0.000 0.000 0.233 22 G HA3 -0.199 3.761 3.960 0.000 0.000 0.233 22 G C 0.278 175.159 174.900 -0.031 0.000 1.053 22 G CA 0.216 45.298 45.100 -0.031 0.000 0.625 22 G HN 1.589 nan 8.290 nan 0.000 0.511 23 V N 1.997 121.897 119.914 -0.022 0.000 2.407 23 V HA 0.633 4.753 4.120 0.000 0.000 0.278 23 V C 1.055 177.144 176.094 -0.008 0.000 1.037 23 V CA 0.113 62.393 62.300 -0.034 0.000 0.900 23 V CB 1.344 33.150 31.823 -0.029 0.000 0.983 23 V HN 1.303 nan 8.190 nan 0.000 0.459 24 L N 6.492 127.702 121.223 -0.022 0.000 3.826 24 L HA -0.225 4.115 4.340 0.000 0.000 0.566 24 L C 0.396 177.277 176.870 0.018 0.000 1.217 24 L CA 1.510 56.353 54.840 0.005 0.000 0.823 24 L CB -0.572 41.509 42.059 0.036 0.000 1.381 24 L HN 1.128 nan 8.230 nan 0.000 0.825 25 C N -2.755 116.550 119.300 0.007 0.000 4.031 25 C HA 0.380 4.840 4.460 0.000 0.000 0.374 25 C C 1.497 176.520 174.990 0.056 0.000 2.961 25 C CA -0.032 58.991 59.018 0.008 0.000 1.583 25 C CB -0.797 26.936 27.740 -0.011 0.000 2.694 25 C HN 0.533 nan 8.230 nan 0.000 0.345 26 S N 1.703 117.451 115.700 0.081 0.000 2.444 26 S HA 0.174 4.644 4.470 0.000 0.000 0.223 26 S C 1.185 175.905 174.600 0.200 0.000 1.054 26 S CA 1.453 59.758 58.200 0.175 0.000 0.947 26 S CB 0.094 63.337 63.200 0.071 0.000 0.850 26 S HN 0.929 nan 8.310 nan 0.000 0.527 27 T N 0.194 114.764 114.554 0.028 0.000 2.824 27 T HA 0.389 4.739 4.350 0.000 0.000 0.277 27 T C 0.839 175.560 174.700 0.035 0.000 0.975 27 T CA -0.573 61.461 62.100 -0.110 0.000 0.966 27 T CB 1.185 69.990 68.868 -0.104 0.000 1.054 27 T HN 0.220 nan 8.240 nan 0.000 0.533 28 E N -0.169 120.075 120.200 0.073 0.000 2.110 28 E HA -0.198 4.152 4.350 0.000 0.000 0.193 28 E C 1.880 178.538 176.600 0.097 0.000 0.988 28 E CA 1.042 57.605 56.400 0.273 0.000 0.804 28 E CB -0.048 29.848 29.700 0.327 0.000 0.745 28 E HN 0.733 nan 8.360 nan 0.000 0.458 29 E N 1.083 121.314 120.200 0.052 0.000 2.153 29 E HA -0.181 4.169 4.350 0.000 0.000 0.194 29 E C 1.427 178.045 176.600 0.030 0.000 0.988 29 E CA 1.491 57.914 56.400 0.039 0.000 0.811 29 E CB -0.113 29.598 29.700 0.019 0.000 0.746 29 E HN 0.321 nan 8.360 nan 0.000 0.466 30 D N -0.200 120.209 120.400 0.015 0.000 2.117 30 D HA -0.127 4.513 4.640 0.000 0.000 0.198 30 D C 2.097 178.403 176.300 0.009 0.000 0.982 30 D CA 0.832 54.841 54.000 0.014 0.000 0.828 30 D CB -0.224 40.582 40.800 0.010 0.000 0.967 30 D HN 0.265 nan 8.370 nan 0.000 0.464 31 L N 0.394 121.588 121.223 -0.048 0.000 2.046 31 L HA -0.120 4.221 4.340 0.000 0.000 0.208 31 L C 2.635 179.540 176.870 0.058 0.000 1.077 31 L CA 1.089 55.855 54.840 -0.123 0.000 0.747 31 L CB -0.266 41.389 42.059 -0.672 0.000 0.896 31 L HN -0.099 nan 8.230 nan 0.000 0.432 32 R N -1.145 119.410 120.500 0.092 0.000 2.115 32 R HA -0.157 4.183 4.340 0.000 0.000 0.230 32 R C 2.479 178.836 176.300 0.096 0.000 1.111 32 R CA 1.439 57.623 56.100 0.141 0.000 0.976 32 R CB -0.624 29.751 30.300 0.126 0.000 0.870 32 R HN 0.430 nan 8.270 nan 0.000 0.445 33 C N 0.093 119.437 119.300 0.072 0.000 2.457 33 C HA 0.015 4.475 4.460 0.000 0.000 0.278 33 C C 2.467 177.508 174.990 0.085 0.000 1.309 33 C CA 0.498 59.557 59.018 0.069 0.000 1.735 33 C CB -0.433 27.340 27.740 0.056 0.000 1.992 33 C HN 0.421 nan 8.230 nan 0.000 0.493 34 M N 0.441 120.091 119.600 0.083 0.000 2.200 34 M HA -0.054 4.426 4.480 0.000 0.000 0.265 34 M C 2.086 178.422 176.300 0.059 0.000 1.066 34 M CA 1.669 57.015 55.300 0.075 0.000 1.127 34 M CB -1.748 30.884 32.600 0.054 0.000 1.379 34 M HN 0.426 nan 8.290 nan 0.000 0.420 35 T N 0.660 115.279 114.554 0.109 0.000 2.821 35 T HA -0.003 4.347 4.350 0.000 0.000 0.267 35 T C 1.835 176.574 174.700 0.066 0.000 1.046 35 T CA 1.385 63.560 62.100 0.126 0.000 1.139 35 T CB -0.206 68.773 68.868 0.185 0.000 0.871 35 T HN 0.450 nan 8.240 nan 0.000 0.454 36 A N 1.926 124.785 122.820 0.065 0.000 1.968 36 A HA 0.117 4.437 4.320 0.000 0.000 0.217 36 A C 1.762 179.380 177.584 0.056 0.000 1.169 36 A CA 0.865 52.933 52.037 0.051 0.000 0.638 36 A CB -0.728 18.303 19.000 0.052 0.000 0.812 36 A HN 0.574 nan 8.150 nan 0.000 0.446 37 S N 0.271 116.014 115.700 0.071 0.000 2.589 37 S HA 0.112 4.582 4.470 0.000 0.000 0.256 37 S C 0.984 175.622 174.600 0.064 0.000 1.383 37 S CA 0.400 58.663 58.200 0.104 0.000 0.983 37 S CB 0.367 63.673 63.200 0.175 0.000 0.908 37 S HN 0.945 nan 8.310 nan 0.000 0.572 38 S N -0.279 115.486 115.700 0.109 0.000 2.671 38 S HA 0.175 4.645 4.470 0.000 0.000 0.220 38 S C 0.644 175.271 174.600 0.044 0.000 0.951 38 S CA -0.127 58.126 58.200 0.088 0.000 0.932 38 S CB -1.161 62.112 63.200 0.122 0.000 0.777 38 S HN 1.034 nan 8.310 nan 0.000 0.508 39 S N 0.691 116.300 115.700 -0.151 0.000 2.562 39 S HA 0.464 4.934 4.470 0.000 0.000 0.281 39 S C 1.407 175.937 174.600 -0.116 0.000 1.333 39 S CA -0.217 57.752 58.200 -0.384 0.000 1.052 39 S CB 0.966 63.458 63.200 -1.181 0.000 0.884 39 S HN 0.370 nan 8.310 nan 0.000 0.506 40 G N 1.774 110.568 108.800 -0.010 0.000 2.470 40 G HA2 0.366 4.326 3.960 0.000 0.000 0.220 40 G HA3 0.366 4.326 3.960 0.000 0.000 0.220 40 G C 0.454 175.483 174.900 0.215 0.000 1.121 40 G CA 0.550 45.720 45.100 0.117 0.000 0.766 40 G HN 1.417 nan 8.290 nan 0.000 0.553 41 A N -1.365 121.520 122.820 0.108 0.000 2.536 41 A HA 0.719 5.040 4.320 0.000 0.000 0.293 41 A C -1.540 176.082 177.584 0.063 0.000 1.119 41 A CA -0.382 51.783 52.037 0.214 0.000 0.654 41 A CB 0.593 19.936 19.000 0.572 0.000 1.291 41 A HN 1.003 nan 8.150 nan 0.000 0.439 42 L N -1.739 119.576 121.223 0.152 0.000 2.466 42 L HA 0.970 5.310 4.340 0.000 0.000 0.258 42 L C -1.401 175.580 176.870 0.184 0.000 0.973 42 L CA -0.999 53.887 54.840 0.077 0.000 0.826 42 L CB 1.741 43.822 42.059 0.036 0.000 1.372 42 L HN 1.112 nan 8.230 nan 0.000 0.409 43 V N 1.517 121.500 119.914 0.115 0.000 2.680 43 V HA 0.725 4.845 4.120 0.000 0.000 0.309 43 V C 0.201 176.326 176.094 0.052 0.000 1.052 43 V CA 0.339 62.731 62.300 0.152 0.000 0.908 43 V CB 2.395 34.269 31.823 0.085 0.000 1.001 43 V HN 1.166 nan 8.190 nan 0.000 0.431 44 S N 4.699 120.416 115.700 0.028 0.000 2.645 44 S HA 0.498 4.968 4.470 0.000 0.000 0.266 44 S C -0.087 174.404 174.600 -0.182 0.000 1.258 44 S CA -0.470 57.678 58.200 -0.086 0.000 0.990 44 S CB 0.980 64.113 63.200 -0.112 0.000 0.967 44 S HN 0.974 nan 8.310 nan 0.000 0.556 45 K N 1.212 121.432 120.400 -0.301 0.000 2.489 45 K HA 0.147 4.467 4.320 0.000 0.000 0.278 45 K C -0.222 176.169 176.600 -0.348 0.000 1.000 45 K CA 0.395 56.521 56.287 -0.270 0.000 1.012 45 K CB -0.086 32.287 32.500 -0.210 0.000 0.903 45 K HN 0.558 nan 8.250 nan 0.000 0.485 46 S N 3.401 119.004 115.700 -0.163 0.000 2.546 46 S HA 0.053 4.523 4.470 0.000 0.000 0.290 46 S C 0.037 174.576 174.600 -0.102 0.000 1.262 46 S CA -0.250 57.886 58.200 -0.107 0.000 1.083 46 S CB -1.000 62.173 63.200 -0.045 0.000 0.859 46 S HN 0.716 nan 8.310 nan 0.000 0.495 47 C N 3.272 122.533 119.300 -0.065 0.000 2.486 47 C HA 0.955 5.415 4.460 0.000 0.000 0.348 47 C C 0.525 175.592 174.990 0.129 0.000 1.203 47 C CA -0.864 58.207 59.018 0.087 0.000 1.911 47 C CB 0.726 28.630 27.740 0.273 0.000 2.340 47 C HN 0.775 nan 8.230 nan 0.000 0.511 48 T N -1.253 113.399 114.554 0.163 0.000 2.927 48 T HA 0.421 4.771 4.350 0.000 0.000 0.286 48 T C 0.937 175.731 174.700 0.156 0.000 1.040 48 T CA 0.237 62.401 62.100 0.107 0.000 1.010 48 T CB 1.275 70.192 68.868 0.081 0.000 1.177 48 T HN 0.989 nan 8.240 nan 0.000 0.546 49 S N 0.160 115.907 115.700 0.078 0.000 2.353 49 S HA 0.054 4.524 4.470 0.000 0.000 0.222 49 S C 1.066 175.764 174.600 0.165 0.000 1.035 49 S CA 1.005 59.266 58.200 0.101 0.000 1.025 49 S CB -1.073 62.135 63.200 0.014 0.000 0.902 49 S HN 1.093 nan 8.310 nan 0.000 0.440 50 A N 1.291 124.179 122.820 0.113 0.000 2.269 50 A HA 0.729 5.049 4.320 0.000 0.000 0.319 50 A C -2.688 174.963 177.584 0.111 0.000 1.110 50 A CA -1.828 50.270 52.037 0.102 0.000 0.847 50 A CB 0.127 19.166 19.000 0.065 0.000 1.161 50 A HN 0.335 nan 8.150 nan 0.000 0.497 51 P HA 0.319 nan 4.420 nan 0.000 0.272 51 P C -0.710 176.631 177.300 0.068 0.000 1.223 51 P CA 0.080 63.228 63.100 0.080 0.000 0.784 51 P CB 0.469 32.192 31.700 0.038 0.000 0.923 52 R N 1.542 122.084 120.500 0.069 0.000 2.575 52 R HA 0.215 4.555 4.340 0.000 0.000 0.293 52 R C -0.031 176.293 176.300 0.040 0.000 0.983 52 R CA -0.566 55.566 56.100 0.053 0.000 0.887 52 R CB 1.527 31.864 30.300 0.061 0.000 1.184 52 R HN 0.375 nan 8.270 nan 0.000 0.445 53 D N 1.391 121.808 120.400 0.028 0.000 2.317 53 D HA 0.068 4.708 4.640 0.000 0.000 0.211 53 D C 1.076 177.391 176.300 0.025 0.000 0.966 53 D CA 1.231 55.244 54.000 0.021 0.000 0.876 53 D CB 0.270 41.079 40.800 0.016 0.000 0.927 53 D HN 0.849 nan 8.370 nan 0.000 0.519 54 G N 0.590 109.408 108.800 0.030 0.000 2.725 54 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 54 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 54 G C -0.186 174.732 174.900 0.029 0.000 1.357 54 G CA -0.654 44.465 45.100 0.032 0.000 0.866 54 G HN 0.138 nan 8.290 nan 0.000 0.548 55 N N 1.080 119.800 118.700 0.033 0.000 2.381 55 N HA 0.519 5.260 4.740 0.000 0.000 0.254 55 N C -2.354 173.176 175.510 0.033 0.000 1.264 55 N CA -0.913 52.157 53.050 0.032 0.000 0.942 55 N CB -0.029 38.481 38.487 0.037 0.000 1.190 55 N HN 0.363 nan 8.380 nan 0.000 0.495 56 P HA 0.096 nan 4.420 nan 0.000 0.268 56 P C -0.355 176.966 177.300 0.035 0.000 1.205 56 P CA 0.246 63.363 63.100 0.028 0.000 0.771 56 P CB 0.603 32.318 31.700 0.025 0.000 0.858 57 E N 3.723 123.944 120.200 0.034 0.000 2.318 57 E HA 0.249 4.599 4.350 0.000 0.000 0.265 57 E C -1.882 174.739 176.600 0.034 0.000 1.069 57 E CA -1.962 54.463 56.400 0.041 0.000 0.893 57 E CB -0.013 29.711 29.700 0.040 0.000 1.076 57 E HN 0.431 nan 8.360 nan 0.000 0.414 58 P HA -0.024 nan 4.420 nan 0.000 0.267 58 P C -0.482 176.850 177.300 0.054 0.000 1.209 58 P CA 0.342 63.471 63.100 0.048 0.000 0.763 58 P CB 0.544 32.266 31.700 0.037 0.000 0.816 59 R N 2.193 122.742 120.500 0.082 0.000 2.509 59 R HA 0.231 4.572 4.340 0.000 0.000 0.297 59 R C -0.572 175.813 176.300 0.140 0.000 0.951 59 R CA -0.431 55.723 56.100 0.090 0.000 1.103 59 R CB 0.254 30.604 30.300 0.084 0.000 1.283 59 R HN 0.413 nan 8.270 nan 0.000 0.534 60 Y N 1.130 121.441 120.300 0.018 0.000 2.396 60 Y HA 0.573 5.123 4.550 -0.001 0.000 0.332 60 Y C -1.663 174.250 175.900 0.023 0.000 1.034 60 Y CA -1.577 56.535 58.100 0.021 0.000 1.057 60 Y CB 2.260 40.732 38.460 0.019 0.000 1.220 60 Y HN 0.025 nan 8.280 nan 0.000 0.440 61 M N 6.095 125.267 119.600 -0.713 0.000 2.204 61 M HA 0.781 5.261 4.480 0.000 0.000 0.293 61 M C -1.552 174.377 176.300 -0.618 0.000 0.994 61 M CA -0.722 54.300 55.300 -0.464 0.000 0.925 61 M CB 1.440 33.917 32.600 -0.206 0.000 1.577 61 M HN 0.731 nan 8.290 nan 0.000 0.439 62 A N 4.739 127.359 122.820 -0.335 0.000 2.362 62 A HA 0.684 5.004 4.320 0.000 0.000 0.276 62 A C -0.499 177.064 177.584 -0.035 0.000 1.153 62 A CA -0.351 51.621 52.037 -0.109 0.000 0.813 62 A CB -0.023 19.060 19.000 0.137 0.000 1.081 62 A HN 1.255 nan 8.150 nan 0.000 0.507 63 V N 0.608 120.525 119.914 0.004 0.000 2.960 63 V HA 0.596 4.716 4.120 0.000 0.000 0.315 63 V C -2.188 173.909 176.094 0.005 0.000 1.087 63 V CA -2.027 60.288 62.300 0.024 0.000 0.982 63 V CB 1.263 33.136 31.823 0.083 0.000 1.039 63 V HN 0.555 nan 8.190 nan 0.000 0.437 64 P HA -0.117 nan 4.420 nan 0.000 0.218 64 P C 0.908 178.108 177.300 -0.166 0.000 1.152 64 P CA 1.380 64.433 63.100 -0.077 0.000 0.857 64 P CB 0.028 31.683 31.700 -0.075 0.000 0.787 65 L N -2.371 118.681 121.223 -0.285 0.000 2.848 65 L HA 0.414 4.755 4.340 0.000 0.000 0.240 65 L C 1.391 177.996 176.870 -0.442 0.000 1.232 65 L CA 0.602 55.100 54.840 -0.570 0.000 1.031 65 L CB -0.733 40.652 42.059 -1.123 0.000 1.338 65 L HN 0.139 nan 8.230 nan 0.000 0.509 66 G N -0.058 108.724 108.800 -0.031 0.000 2.253 66 G HA2 -0.022 3.938 3.960 0.000 0.000 0.190 66 G HA3 -0.022 3.938 3.960 0.000 0.000 0.190 66 G C -0.595 174.424 174.900 0.199 0.000 1.274 66 G CA 0.010 45.241 45.100 0.218 0.000 1.275 66 G HN 0.397 nan 8.290 nan 0.000 0.518 67 S N -1.111 114.718 115.700 0.215 0.000 2.625 67 S HA 0.801 5.271 4.470 0.000 0.000 0.271 67 S C -1.127 173.459 174.600 -0.024 0.000 1.161 67 S CA -0.021 58.180 58.200 0.002 0.000 0.820 67 S CB 2.194 65.330 63.200 -0.106 0.000 1.137 67 S HN 1.892 nan 8.310 nan 0.000 0.470 68 I N 1.719 122.179 120.570 -0.184 0.000 2.619 68 I HA 0.710 4.880 4.170 0.000 0.000 0.292 68 I C -2.024 173.998 176.117 -0.158 0.000 1.100 68 I CA -0.569 60.650 61.300 -0.136 0.000 1.043 68 I CB 1.848 39.761 38.000 -0.145 0.000 1.239 68 I HN 1.101 nan 8.210 nan 0.000 0.420 69 N N 3.174 121.855 118.700 -0.033 0.000 2.504 69 N HA 0.376 5.116 4.740 0.000 0.000 0.268 69 N C -1.734 173.815 175.510 0.064 0.000 1.184 69 N CA -0.694 52.386 53.050 0.050 0.000 0.875 69 N CB 2.139 40.755 38.487 0.215 0.000 1.630 69 N HN 0.242 nan 8.380 nan 0.000 0.486 70 S N 1.812 117.556 115.700 0.075 0.000 2.300 70 S HA 0.231 4.701 4.470 0.000 0.000 0.172 70 S C 0.531 175.173 174.600 0.070 0.000 1.484 70 S CA -0.633 57.606 58.200 0.066 0.000 1.265 70 S CB -0.296 62.941 63.200 0.063 0.000 1.313 70 S HN 0.582 nan 8.310 nan 0.000 0.387 71 M N 1.402 121.049 119.600 0.079 0.000 2.108 71 M HA 0.114 4.594 4.480 0.000 0.000 0.261 71 M C 1.817 178.146 176.300 0.048 0.000 1.066 71 M CA 1.803 57.144 55.300 0.069 0.000 1.107 71 M CB -1.773 30.864 32.600 0.063 0.000 1.356 71 M HN 0.904 nan 8.290 nan 0.000 0.406 72 G N 0.642 109.466 108.800 0.041 0.000 2.204 72 G HA2 -0.219 3.741 3.960 0.000 0.000 0.244 72 G HA3 -0.219 3.741 3.960 0.000 0.000 0.244 72 G C 0.241 175.159 174.900 0.031 0.000 1.062 72 G CA 0.119 45.238 45.100 0.032 0.000 0.798 72 G HN 0.528 nan 8.290 nan 0.000 0.496 73 L N -1.780 119.459 121.223 0.028 0.000 3.762 73 L HA -0.130 4.210 4.340 0.000 0.000 0.460 73 L C -1.365 175.531 176.870 0.043 0.000 1.255 73 L CA 0.677 55.534 54.840 0.029 0.000 0.783 73 L CB -1.056 41.020 42.059 0.027 0.000 1.600 73 L HN 0.430 nan 8.230 nan 0.000 0.862 74 P HA 0.113 nan 4.420 nan 0.000 0.275 74 P C -0.622 176.723 177.300 0.075 0.000 1.276 74 P CA 0.235 63.364 63.100 0.048 0.000 0.782 74 P CB 0.856 32.576 31.700 0.034 0.000 0.851 75 N N 3.363 122.135 118.700 0.119 0.000 2.647 75 N HA 0.199 4.939 4.740 0.000 0.000 0.266 75 N C 0.187 175.825 175.510 0.212 0.000 1.373 75 N CA -0.882 52.315 53.050 0.245 0.000 0.807 75 N CB 1.101 39.782 38.487 0.322 0.000 1.513 75 N HN 0.081 nan 8.380 nan 0.000 0.505 76 L N -0.076 121.272 121.223 0.210 0.000 2.627 76 L HA 0.279 4.619 4.340 0.000 0.000 0.233 76 L C 0.969 177.839 176.870 0.001 0.000 1.144 76 L CA 0.446 55.228 54.840 -0.097 0.000 0.892 76 L CB -1.090 40.624 42.059 -0.574 0.000 1.039 76 L HN 0.973 nan 8.230 nan 0.000 0.442 77 G N -0.843 108.091 108.800 0.224 0.000 2.712 77 G HA2 -0.282 3.678 3.960 0.000 0.000 0.686 77 G HA3 -0.282 3.678 3.960 0.000 0.000 0.686 77 G C -0.103 175.009 174.900 0.355 0.000 1.181 77 G CA -0.277 44.973 45.100 0.249 0.000 0.762 77 G HN -0.005 nan 8.290 nan 0.000 0.641 78 F N 1.342 121.434 119.950 0.236 0.000 2.091 78 F HA -0.125 4.402 4.527 0.000 0.000 0.299 78 F C 2.312 178.212 175.800 0.167 0.000 1.103 78 F CA 2.772 60.916 58.000 0.241 0.000 1.228 78 F CB -0.140 38.944 39.000 0.139 0.000 0.984 78 F HN 0.550 nan 8.300 nan 0.000 0.477 79 D N 0.007 120.448 120.400 0.069 0.000 2.157 79 D HA -0.298 4.342 4.640 0.000 0.000 0.191 79 D C 2.064 178.278 176.300 -0.144 0.000 1.004 79 D CA 1.988 55.949 54.000 -0.067 0.000 0.854 79 D CB -0.987 39.845 40.800 0.053 0.000 0.936 79 D HN 0.425 nan 8.370 nan 0.000 0.446 80 F N 0.476 120.280 119.950 -0.242 0.000 2.075 80 F HA -0.241 4.286 4.527 0.000 0.000 0.297 80 F C 2.141 177.751 175.800 -0.317 0.000 1.113 80 F CA 1.297 59.100 58.000 -0.328 0.000 1.218 80 F CB -0.693 37.999 39.000 -0.514 0.000 0.984 80 F HN -0.071 nan 8.300 nan 0.000 0.472 81 Y N 0.018 120.179 120.300 -0.231 0.000 2.274 81 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 81 Y C 2.215 177.932 175.900 -0.305 0.000 1.145 81 Y CA 1.326 59.262 58.100 -0.274 0.000 1.203 81 Y CB -1.129 37.327 38.460 -0.008 0.000 0.984 81 Y HN 0.232 nan 8.280 nan 0.000 0.533 82 L N 0.603 121.588 121.223 -0.397 0.000 2.156 82 L HA -0.071 4.269 4.340 0.000 0.000 0.208 82 L C 2.263 178.979 176.870 -0.256 0.000 1.095 82 L CA 1.663 56.241 54.840 -0.437 0.000 0.770 82 L CB -0.570 40.960 42.059 -0.881 0.000 0.914 82 L HN 0.109 nan 8.230 nan 0.000 0.439 83 K N -1.623 118.602 120.400 -0.291 0.000 2.057 83 K HA -0.261 4.059 4.320 0.000 0.000 0.206 83 K C 2.238 178.712 176.600 -0.211 0.000 1.050 83 K CA 1.724 57.882 56.287 -0.216 0.000 0.935 83 K CB -0.543 31.835 32.500 -0.203 0.000 0.715 83 K HN 0.393 nan 8.250 nan 0.000 0.439 84 Y N 0.631 120.660 120.300 -0.452 0.000 2.200 84 Y HA -0.094 4.457 4.550 0.000 0.000 0.290 84 Y C 1.983 177.807 175.900 -0.126 0.000 1.137 84 Y CA 1.571 59.461 58.100 -0.350 0.000 1.163 84 Y CB -0.520 37.624 38.460 -0.526 0.000 0.988 84 Y HN 0.159 nan 8.280 nan 0.000 0.518 85 A N -0.293 122.482 122.820 -0.075 0.000 1.902 85 A HA -0.204 4.116 4.320 0.000 0.000 0.217 85 A C 2.419 180.052 177.584 0.083 0.000 1.181 85 A CA 2.344 54.391 52.037 0.017 0.000 0.623 85 A CB -1.275 17.781 19.000 0.094 0.000 0.818 85 A HN 0.592 nan 8.150 nan 0.000 0.443 86 S N -1.962 113.733 115.700 -0.009 0.000 2.478 86 S HA 0.017 4.487 4.470 0.000 0.000 0.222 86 S C 1.051 175.644 174.600 -0.013 0.000 1.008 86 S CA 0.962 59.166 58.200 0.006 0.000 0.928 86 S CB 0.036 63.220 63.200 -0.026 0.000 0.781 86 S HN 0.538 nan 8.310 nan 0.000 0.518 87 D N 0.577 120.933 120.400 -0.073 0.000 2.409 87 D HA 0.281 4.921 4.640 0.000 0.000 0.301 87 D C 1.839 178.063 176.300 -0.127 0.000 1.095 87 D CA 0.294 54.248 54.000 -0.075 0.000 0.929 87 D CB 0.028 40.790 40.800 -0.062 0.000 1.623 87 D HN 0.297 nan 8.370 nan 0.000 0.506 88 L N 0.637 121.725 121.223 -0.225 0.000 2.162 88 L HA 0.047 4.387 4.340 0.000 0.000 0.205 88 L C 1.172 177.743 176.870 -0.499 0.000 1.086 88 L CA 0.454 55.133 54.840 -0.268 0.000 0.778 88 L CB -0.529 41.480 42.059 -0.083 0.000 0.928 88 L HN 0.024 nan 8.230 nan 0.000 0.446 89 H N 1.480 119.901 119.070 -1.082 0.000 2.886 89 H HA 0.023 4.578 4.556 -0.000 0.000 0.329 89 H C -0.350 174.621 175.328 -0.595 0.000 1.044 89 H CA -0.344 55.075 56.048 -1.048 0.000 1.456 89 H CB 0.302 29.268 29.762 -1.326 0.000 1.464 89 H HN -0.024 nan 8.280 nan 0.000 0.573 90 D N 4.739 124.523 120.400 -1.027 0.000 2.422 90 D HA -0.049 4.591 4.640 0.000 0.000 0.227 90 D C 0.083 175.852 176.300 -0.885 0.000 1.190 90 D CA -0.124 53.480 54.000 -0.660 0.000 0.905 90 D CB -0.035 40.539 40.800 -0.377 0.000 1.034 90 D HN 0.645 nan 8.370 nan 0.000 0.507 91 Y N 1.459 121.516 120.300 -0.406 0.000 2.574 91 Y HA -0.177 4.374 4.550 0.001 0.000 0.294 91 Y C 2.649 178.483 175.900 -0.111 0.000 1.142 91 Y CA 0.930 58.940 58.100 -0.151 0.000 1.314 91 Y CB -0.027 38.428 38.460 -0.008 0.000 0.991 91 Y HN 0.424 nan 8.280 nan 0.000 0.555 92 S N -0.654 115.029 115.700 -0.029 0.000 2.423 92 S HA -0.127 4.343 4.470 0.000 0.000 0.231 92 S C 1.893 176.467 174.600 -0.044 0.000 1.014 92 S CA 0.616 58.801 58.200 -0.025 0.000 0.965 92 S CB -0.017 63.160 63.200 -0.039 0.000 0.785 92 S HN 0.200 nan 8.310 nan 0.000 0.495 93 K N 1.918 122.259 120.400 -0.099 0.000 2.021 93 K HA 0.139 4.459 4.320 0.000 0.000 0.205 93 K C 0.712 177.307 176.600 -0.008 0.000 1.047 93 K CA 1.251 57.498 56.287 -0.066 0.000 0.943 93 K CB -0.245 32.191 32.500 -0.107 0.000 0.725 93 K HN 0.828 nan 8.250 nan 0.000 0.439 94 K N -0.677 119.742 120.400 0.032 0.000 2.639 94 K HA 0.321 4.641 4.320 0.000 0.000 0.279 94 K C -3.281 173.417 176.600 0.163 0.000 0.976 94 K CA -1.562 54.774 56.287 0.081 0.000 0.861 94 K CB 1.407 33.965 32.500 0.095 0.000 1.436 94 K HN -0.312 nan 8.250 nan 0.000 0.400 95 P HA 0.024 nan 4.420 nan 0.000 0.267 95 P C -1.110 176.164 177.300 -0.043 0.000 1.200 95 P CA -0.406 62.670 63.100 -0.039 0.000 0.772 95 P CB 0.372 31.800 31.700 -0.452 0.000 0.855 96 L N 4.309 125.434 121.223 -0.163 0.000 2.322 96 L HA 0.581 4.921 4.340 0.000 0.000 0.281 96 L C -1.421 175.322 176.870 -0.212 0.000 1.014 96 L CA -0.330 54.343 54.840 -0.277 0.000 0.815 96 L CB 0.387 42.048 42.059 -0.662 0.000 1.247 96 L HN 0.130 nan 8.230 nan 0.000 0.421 97 F N 5.110 125.078 119.950 0.031 0.000 2.443 97 F HA 0.543 5.070 4.527 0.000 0.000 0.335 97 F C -0.272 175.582 175.800 0.091 0.000 1.104 97 F CA -0.414 57.650 58.000 0.107 0.000 1.013 97 F CB 1.765 40.839 39.000 0.123 0.000 1.136 97 F HN 0.340 nan 8.300 nan 0.000 0.470 98 L N 3.059 124.452 121.223 0.284 0.000 2.294 98 L HA 0.435 4.775 4.340 0.000 0.000 0.283 98 L C -0.224 176.756 176.870 0.182 0.000 1.015 98 L CA -0.292 54.666 54.840 0.196 0.000 0.831 98 L CB 1.039 43.214 42.059 0.194 0.000 1.217 98 L HN 0.599 nan 8.230 nan 0.000 0.420 99 S N 5.810 121.574 115.700 0.108 0.000 2.439 99 S HA 0.536 5.006 4.470 0.000 0.000 0.282 99 S C -0.347 174.271 174.600 0.031 0.000 1.170 99 S CA -0.477 57.766 58.200 0.071 0.000 1.054 99 S CB 0.187 63.405 63.200 0.030 0.000 0.956 99 S HN 0.524 nan 8.310 nan 0.000 0.490 100 I N 4.280 124.872 120.570 0.036 0.000 2.377 100 I HA 0.335 4.505 4.170 0.000 0.000 0.293 100 I C 0.253 176.369 176.117 -0.001 0.000 0.987 100 I CA -0.331 60.983 61.300 0.023 0.000 1.185 100 I CB 2.019 40.005 38.000 -0.023 0.000 1.341 100 I HN 0.585 nan 8.210 nan 0.000 0.455 101 S N 4.657 120.360 115.700 0.006 0.000 2.300 101 S HA 0.402 4.873 4.470 0.000 0.000 0.172 101 S C 0.117 174.729 174.600 0.020 0.000 1.484 101 S CA -0.580 57.624 58.200 0.007 0.000 1.265 101 S CB 0.009 63.207 63.200 -0.003 0.000 1.313 101 S HN 0.813 nan 8.310 nan 0.000 0.387 102 G N 1.276 110.084 108.800 0.013 0.000 2.554 102 G HA2 0.303 4.263 3.960 0.000 0.000 0.238 102 G HA3 0.303 4.263 3.960 0.000 0.000 0.238 102 G C 0.705 175.640 174.900 0.058 0.000 1.259 102 G CA -0.435 44.669 45.100 0.008 0.000 0.843 102 G HN 0.662 nan 8.290 nan 0.000 0.582 103 L N 0.870 122.118 121.223 0.041 0.000 2.591 103 L HA 0.171 4.511 4.340 0.000 0.000 0.228 103 L C 1.074 177.998 176.870 0.089 0.000 1.133 103 L CA 0.300 55.174 54.840 0.058 0.000 0.880 103 L CB -0.738 41.340 42.059 0.032 0.000 1.033 103 L HN 0.610 nan 8.230 nan 0.000 0.450 104 S N -3.130 112.608 115.700 0.063 0.000 2.607 104 S HA 0.236 4.706 4.470 0.000 0.000 0.273 104 S C 0.158 174.618 174.600 -0.234 0.000 1.148 104 S CA -0.570 57.631 58.200 0.002 0.000 0.833 104 S CB 2.177 65.351 63.200 -0.043 0.000 1.130 104 S HN -0.219 nan 8.310 nan 0.000 0.470 105 V N 1.075 120.667 119.914 -0.538 0.000 2.427 105 V HA -0.088 4.032 4.120 0.000 0.000 0.248 105 V C 2.110 177.951 176.094 -0.422 0.000 1.051 105 V CA 2.433 64.203 62.300 -0.884 0.000 1.048 105 V CB -1.026 30.299 31.823 -0.830 0.000 0.666 105 V HN 0.944 nan 8.190 nan 0.000 0.456 106 E N 0.162 120.204 120.200 -0.263 0.000 2.077 106 E HA -0.245 4.105 4.350 0.000 0.000 0.193 106 E C 2.210 178.709 176.600 -0.168 0.000 0.989 106 E CA 1.777 58.071 56.400 -0.176 0.000 0.800 106 E CB -0.281 29.349 29.700 -0.117 0.000 0.746 106 E HN 0.740 nan 8.360 nan 0.000 0.452 107 E N 0.374 120.481 120.200 -0.156 0.000 2.051 107 E HA -0.211 4.139 4.350 0.000 0.000 0.192 107 E C 1.664 178.148 176.600 -0.194 0.000 0.991 107 E CA 1.018 57.334 56.400 -0.141 0.000 0.799 107 E CB 0.043 29.688 29.700 -0.091 0.000 0.748 107 E HN 0.183 nan 8.360 nan 0.000 0.449 108 N N 0.201 118.775 118.700 -0.209 0.000 2.166 108 N HA -0.132 4.608 4.740 0.000 0.000 0.186 108 N C 1.907 177.259 175.510 -0.265 0.000 1.019 108 N CA 0.887 53.799 53.050 -0.231 0.000 0.856 108 N CB -0.227 38.140 38.487 -0.200 0.000 0.993 108 N HN 0.060 nan 8.380 nan 0.000 0.426 109 V N 1.590 121.358 119.914 -0.242 0.000 2.427 109 V HA -0.158 3.962 4.120 0.000 0.000 0.248 109 V C 2.378 178.364 176.094 -0.181 0.000 1.051 109 V CA 1.650 63.830 62.300 -0.200 0.000 1.048 109 V CB -0.823 30.899 31.823 -0.168 0.000 0.666 109 V HN 0.276 nan 8.190 nan 0.000 0.456 110 A N -0.865 121.840 122.820 -0.191 0.000 1.930 110 A HA -0.189 4.131 4.320 0.000 0.000 0.217 110 A C 2.226 179.640 177.584 -0.282 0.000 1.175 110 A CA 2.005 53.934 52.037 -0.179 0.000 0.627 110 A CB -0.355 18.553 19.000 -0.153 0.000 0.815 110 A HN 0.496 nan 8.150 nan 0.000 0.443 111 M N -0.421 118.905 119.600 -0.455 0.000 2.115 111 M HA -0.085 4.395 4.480 0.000 0.000 0.261 111 M C 2.229 178.229 176.300 -0.499 0.000 1.079 111 M CA 1.669 56.426 55.300 -0.905 0.000 1.143 111 M CB -0.465 31.503 32.600 -1.053 0.000 1.332 111 M HN 0.395 nan 8.290 nan 0.000 0.421 112 V N -1.299 118.420 119.914 -0.325 0.000 2.688 112 V HA -0.218 3.902 4.120 0.000 0.000 0.256 112 V C 1.977 178.120 176.094 0.082 0.000 1.084 112 V CA 1.641 63.830 62.300 -0.185 0.000 1.103 112 V CB -1.045 30.540 31.823 -0.396 0.000 0.688 112 V HN 0.402 nan 8.190 nan 0.000 0.480 113 R N 0.274 120.767 120.500 -0.012 0.000 2.073 113 R HA 0.069 4.409 4.340 0.000 0.000 0.229 113 R C 2.645 178.997 176.300 0.086 0.000 1.120 113 R CA 1.689 57.810 56.100 0.035 0.000 0.967 113 R CB -0.257 30.033 30.300 -0.017 0.000 0.862 113 R HN 0.486 nan 8.270 nan 0.000 0.436 114 R N 0.002 120.564 120.500 0.103 0.000 2.193 114 R HA -0.041 4.299 4.340 0.000 0.000 0.213 114 R C 1.985 178.478 176.300 0.321 0.000 1.055 114 R CA 0.494 56.726 56.100 0.220 0.000 0.995 114 R CB -0.135 30.379 30.300 0.356 0.000 0.893 114 R HN 0.103 nan 8.270 nan 0.000 0.459 115 L N 0.764 122.222 121.223 0.392 0.000 2.095 115 L HA 0.069 4.409 4.340 0.000 0.000 0.204 115 L C 2.217 179.286 176.870 0.331 0.000 1.080 115 L CA 1.597 56.696 54.840 0.431 0.000 0.759 115 L CB -0.739 41.596 42.059 0.461 0.000 0.914 115 L HN 0.095 nan 8.230 nan 0.000 0.439 116 A N 1.238 124.248 122.820 0.317 0.000 1.882 116 A HA -0.251 4.070 4.320 0.000 0.000 0.220 116 A C 0.098 177.675 177.584 -0.011 0.000 1.253 116 A CA 2.700 54.751 52.037 0.024 0.000 0.664 116 A CB -2.514 16.448 19.000 -0.064 0.000 0.838 116 A HN 0.511 nan 8.150 nan 0.000 0.460 117 P HA -0.153 nan 4.420 nan 0.000 0.216 117 P C 1.659 178.959 177.300 0.001 0.000 1.154 117 P CA 2.035 65.136 63.100 0.002 0.000 0.865 117 P CB -0.374 31.337 31.700 0.019 0.000 0.789 118 V N 1.031 120.968 119.914 0.038 0.000 2.261 118 V HA -0.227 3.893 4.120 0.000 0.000 0.246 118 V C 2.956 179.055 176.094 0.009 0.000 1.047 118 V CA 2.361 64.677 62.300 0.026 0.000 1.015 118 V CB -1.823 30.035 31.823 0.058 0.000 0.642 118 V HN 0.115 nan 8.190 nan 0.000 0.446 119 A N -0.688 122.169 122.820 0.060 0.000 1.917 119 A HA -0.341 3.979 4.320 0.000 0.000 0.219 119 A C 2.161 179.725 177.584 -0.035 0.000 1.182 119 A CA 2.365 54.433 52.037 0.052 0.000 0.633 119 A CB -0.610 18.467 19.000 0.128 0.000 0.819 119 A HN 0.538 nan 8.150 nan 0.000 0.448 120 Q N -0.214 119.547 119.800 -0.064 0.000 2.061 120 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 120 Q C 2.007 177.956 176.000 -0.085 0.000 0.984 120 Q CA 2.462 58.217 55.803 -0.080 0.000 0.846 120 Q CB -0.264 28.427 28.738 -0.079 0.000 0.902 120 Q HN 0.850 nan 8.270 nan 0.000 0.421 121 E N -1.106 119.041 120.200 -0.088 0.000 2.042 121 E HA -0.114 4.236 4.350 0.000 0.000 0.189 121 E C 1.439 177.926 176.600 -0.187 0.000 0.974 121 E CA 0.781 57.114 56.400 -0.112 0.000 0.806 121 E CB 0.049 29.698 29.700 -0.086 0.000 0.769 121 E HN -0.002 nan 8.360 nan 0.000 0.451 122 K N -0.438 119.815 120.400 -0.245 0.000 2.305 122 K HA 0.103 4.423 4.320 0.000 0.000 0.199 122 K C 1.343 177.559 176.600 -0.641 0.000 1.047 122 K CA 0.937 56.893 56.287 -0.551 0.000 0.976 122 K CB 0.378 32.536 32.500 -0.569 0.000 0.765 122 K HN 0.398 nan 8.250 nan 0.000 0.474 123 G N 1.417 110.062 108.800 -0.258 0.000 2.157 123 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 123 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 123 G C 0.233 175.181 174.900 0.080 0.000 0.979 123 G CA 0.346 45.430 45.100 -0.028 0.000 0.650 123 G HN 0.231 nan 8.290 nan 0.000 0.529 124 V N 1.050 120.978 119.914 0.024 0.000 2.788 124 V HA 0.435 4.555 4.120 0.000 0.000 0.307 124 V C 0.824 176.962 176.094 0.074 0.000 1.069 124 V CA 0.358 62.748 62.300 0.150 0.000 1.173 124 V CB 0.692 32.648 31.823 0.222 0.000 0.925 124 V HN 0.370 nan 8.190 nan 0.000 0.492 125 L N 6.721 127.898 121.223 -0.076 0.000 2.309 125 L HA 0.484 4.824 4.340 0.000 0.000 0.282 125 L C -0.352 176.687 176.870 0.281 0.000 1.036 125 L CA -0.765 54.087 54.840 0.020 0.000 0.806 125 L CB 1.566 43.366 42.059 -0.432 0.000 1.220 125 L HN 0.607 nan 8.230 nan 0.000 0.429 126 L N 3.139 124.604 121.223 0.402 0.000 2.276 126 L HA 0.334 4.675 4.340 0.000 0.000 0.286 126 L C -0.176 176.931 176.870 0.396 0.000 1.061 126 L CA 0.303 55.313 54.840 0.285 0.000 0.807 126 L CB 1.044 43.036 42.059 -0.113 0.000 1.177 126 L HN 0.618 nan 8.230 nan 0.000 0.429 127 E N 4.673 125.078 120.200 0.342 0.000 2.141 127 E HA 0.276 4.626 4.350 0.000 0.000 0.259 127 E C -1.396 175.272 176.600 0.114 0.000 0.883 127 E CA -0.880 55.696 56.400 0.295 0.000 0.744 127 E CB 1.112 31.029 29.700 0.363 0.000 1.150 127 E HN 0.676 nan 8.360 nan 0.000 0.420 128 L N 4.936 126.200 121.223 0.069 0.000 2.360 128 L HA 0.253 4.593 4.340 0.000 0.000 0.276 128 L C -0.465 176.401 176.870 -0.007 0.000 1.121 128 L CA -0.007 54.850 54.840 0.029 0.000 0.845 128 L CB 0.687 42.802 42.059 0.094 0.000 1.143 128 L HN 0.427 nan 8.230 nan 0.000 0.452 129 N N 5.397 124.088 118.700 -0.014 0.000 2.437 129 N HA 0.213 4.953 4.740 0.000 0.000 0.243 129 N C -0.485 174.979 175.510 -0.077 0.000 1.041 129 N CA -0.038 52.987 53.050 -0.043 0.000 0.940 129 N CB 0.316 38.783 38.487 -0.033 0.000 1.133 129 N HN 0.720 nan 8.380 nan 0.000 0.506 130 L N 2.206 123.354 121.223 -0.125 0.000 3.062 130 L HA 0.223 4.563 4.340 0.000 0.000 0.255 130 L C 0.420 177.140 176.870 -0.250 0.000 1.274 130 L CA -0.077 54.640 54.840 -0.205 0.000 1.047 130 L CB -0.023 41.913 42.059 -0.205 0.000 1.402 130 L HN 0.548 nan 8.230 nan 0.000 0.550 131 S N -3.016 112.554 115.700 -0.216 0.000 3.101 131 S HA 0.036 4.506 4.470 0.000 0.000 0.252 131 S C 0.067 174.552 174.600 -0.192 0.000 0.920 131 S CA -0.562 57.475 58.200 -0.273 0.000 1.158 131 S CB -0.437 62.592 63.200 -0.283 0.000 1.125 131 S HN 0.272 nan 8.310 nan 0.000 0.608 132 C N 5.093 124.313 119.300 -0.133 0.000 2.633 132 C HA 0.502 4.962 4.460 0.000 0.000 0.415 132 C C -1.612 173.329 174.990 -0.081 0.000 1.393 132 C CA -0.857 58.114 59.018 -0.079 0.000 1.700 132 C CB 0.525 28.235 27.740 -0.050 0.000 2.541 132 C HN 0.519 nan 8.230 nan 0.000 0.603 133 P HA 0.214 nan 4.420 nan 0.000 0.290 133 P C -0.119 177.188 177.300 0.012 0.000 1.519 133 P CA 0.301 63.389 63.100 -0.021 0.000 1.189 133 P CB 0.145 31.844 31.700 -0.002 0.000 1.569 134 N N -0.591 118.114 118.700 0.009 0.000 2.159 134 N HA 0.095 4.835 4.740 0.000 0.000 0.217 134 N C 0.027 175.548 175.510 0.019 0.000 1.223 134 N CA 0.084 53.150 53.050 0.026 0.000 0.896 134 N CB 1.421 39.930 38.487 0.037 0.000 1.064 134 N HN -0.031 nan 8.380 nan 0.000 0.518 135 V N 3.745 123.663 119.914 0.006 0.000 2.427 135 V HA 0.221 4.341 4.120 0.000 0.000 0.268 135 V C -2.072 174.022 176.094 0.000 0.000 1.046 135 V CA -1.392 60.912 62.300 0.006 0.000 0.970 135 V CB 0.861 32.685 31.823 0.003 0.000 1.001 135 V HN -0.090 nan 8.190 nan 0.000 0.476 136 P HA 0.115 nan 4.420 nan 0.000 0.261 136 P C 1.080 178.373 177.300 -0.011 0.000 1.173 136 P CA 1.532 64.627 63.100 -0.007 0.000 0.760 136 P CB 0.472 32.170 31.700 -0.004 0.000 0.783 137 G N 2.343 111.131 108.800 -0.020 0.000 2.212 137 G HA2 -0.260 3.700 3.960 0.000 0.000 0.266 137 G HA3 -0.260 3.700 3.960 0.000 0.000 0.266 137 G C 0.047 174.938 174.900 -0.015 0.000 0.978 137 G CA -0.059 45.030 45.100 -0.018 0.000 0.632 137 G HN 0.550 nan 8.290 nan 0.000 0.537 138 K N 1.781 122.172 120.400 -0.014 0.000 2.357 138 K HA 0.341 4.661 4.320 0.000 0.000 0.251 138 K C -2.454 174.126 176.600 -0.032 0.000 1.069 138 K CA -1.446 54.831 56.287 -0.017 0.000 0.994 138 K CB 2.263 34.756 32.500 -0.011 0.000 1.411 138 K HN 0.300 nan 8.250 nan 0.000 0.450 139 P HA 0.068 nan 4.420 nan 0.000 0.274 139 P C -0.647 176.605 177.300 -0.079 0.000 1.231 139 P CA -0.444 62.636 63.100 -0.033 0.000 0.790 139 P CB 0.658 32.348 31.700 -0.017 0.000 0.951 140 Q N 0.800 120.541 119.800 -0.098 0.000 2.362 140 Q HA -0.027 4.314 4.340 0.000 0.000 0.305 140 Q C 1.359 177.200 176.000 -0.266 0.000 1.120 140 Q CA 0.239 55.888 55.803 -0.256 0.000 1.011 140 Q CB -0.431 27.981 28.738 -0.542 0.000 1.048 140 Q HN 0.170 nan 8.270 nan 0.000 0.386 141 V N 2.436 122.166 119.914 -0.307 0.000 2.324 141 V HA -0.344 3.776 4.120 0.000 0.000 0.250 141 V C 1.787 177.697 176.094 -0.306 0.000 1.060 141 V CA 2.249 64.324 62.300 -0.375 0.000 1.042 141 V CB -0.734 30.685 31.823 -0.673 0.000 0.650 141 V HN 0.950 nan 8.190 nan 0.000 0.450 142 A N -2.048 120.591 122.820 -0.301 0.000 2.239 142 A HA -0.096 4.224 4.320 0.000 0.000 0.209 142 A C 1.791 179.321 177.584 -0.090 0.000 1.171 142 A CA 0.779 52.725 52.037 -0.152 0.000 0.768 142 A CB -0.555 18.372 19.000 -0.122 0.000 0.790 142 A HN 0.585 nan 8.150 nan 0.000 0.478 143 Y N -0.596 119.534 120.300 -0.284 0.000 2.482 143 Y HA 0.139 4.689 4.550 0.000 0.000 0.270 143 Y C 0.517 176.051 175.900 -0.610 0.000 1.152 143 Y CA -0.640 57.213 58.100 -0.411 0.000 1.292 143 Y CB 0.357 38.646 38.460 -0.286 0.000 1.070 143 Y HN 0.285 nan 8.280 nan 0.000 0.528 144 D N -0.123 120.095 120.400 -0.304 0.000 2.479 144 D HA 0.080 4.720 4.640 0.000 0.000 0.247 144 D C 0.574 176.762 176.300 -0.187 0.000 1.119 144 D CA -0.297 53.551 54.000 -0.254 0.000 0.922 144 D CB -0.115 40.611 40.800 -0.123 0.000 1.014 144 D HN -0.065 nan 8.370 nan 0.000 0.510 145 F N 1.490 121.486 119.950 0.077 0.000 2.147 145 F HA -0.156 4.371 4.527 0.000 0.000 0.301 145 F C 2.350 178.201 175.800 0.084 0.000 1.084 145 F CA 1.068 59.118 58.000 0.084 0.000 1.268 145 F CB -0.422 38.624 39.000 0.077 0.000 1.009 145 F HN 0.438 nan 8.300 nan 0.000 0.486 146 E N 0.213 120.543 120.200 0.216 0.000 2.072 146 E HA -0.130 4.220 4.350 0.000 0.000 0.190 146 E C 2.347 179.036 176.600 0.148 0.000 0.982 146 E CA 0.920 57.422 56.400 0.171 0.000 0.803 146 E CB -0.175 29.602 29.700 0.127 0.000 0.755 146 E HN 0.277 nan 8.360 nan 0.000 0.453 147 A N 1.378 124.257 122.820 0.099 0.000 1.898 147 A HA -0.180 4.141 4.320 0.000 0.000 0.216 147 A C 2.236 179.882 177.584 0.103 0.000 1.181 147 A CA 1.590 53.689 52.037 0.104 0.000 0.620 147 A CB -0.634 18.369 19.000 0.003 0.000 0.819 147 A HN 0.492 nan 8.150 nan 0.000 0.442 148 M N -0.706 118.914 119.600 0.032 0.000 2.108 148 M HA -0.204 4.276 4.480 0.000 0.000 0.261 148 M C 2.289 178.654 176.300 0.108 0.000 1.066 148 M CA 2.236 57.548 55.300 0.021 0.000 1.107 148 M CB -0.174 32.483 32.600 0.094 0.000 1.356 148 M HN 0.468 nan 8.290 nan 0.000 0.406 149 R N -0.667 119.953 120.500 0.199 0.000 2.073 149 R HA -0.139 4.201 4.340 0.000 0.000 0.234 149 R C 1.820 178.252 176.300 0.220 0.000 1.134 149 R CA 2.386 58.661 56.100 0.292 0.000 0.952 149 R CB -0.589 29.908 30.300 0.328 0.000 0.850 149 R HN 0.395 nan 8.270 nan 0.000 0.433 150 T N -0.014 114.662 114.554 0.203 0.000 2.720 150 T HA -0.185 4.166 4.350 0.000 0.000 0.268 150 T C 1.492 176.260 174.700 0.114 0.000 1.037 150 T CA 1.678 63.875 62.100 0.162 0.000 1.144 150 T CB -0.410 68.553 68.868 0.159 0.000 0.864 150 T HN 0.354 nan 8.240 nan 0.000 0.444 151 Y N 0.961 121.227 120.300 -0.057 0.000 2.181 151 Y HA -0.018 4.532 4.550 0.000 0.000 0.288 151 Y C 2.302 178.092 175.900 -0.182 0.000 1.146 151 Y CA 0.737 58.776 58.100 -0.102 0.000 1.164 151 Y CB -0.268 38.138 38.460 -0.091 0.000 0.982 151 Y HN 0.120 nan 8.280 nan 0.000 0.515 152 L N -0.131 120.988 121.223 -0.173 0.000 2.056 152 L HA -0.255 4.086 4.340 0.000 0.000 0.207 152 L C 2.431 178.948 176.870 -0.588 0.000 1.078 152 L CA 1.666 56.141 54.840 -0.609 0.000 0.749 152 L CB -0.669 40.479 42.059 -1.517 0.000 0.901 152 L HN 0.395 nan 8.230 nan 0.000 0.433 153 Q N -1.060 118.575 119.800 -0.275 0.000 2.123 153 Q HA -0.179 4.161 4.340 0.000 0.000 0.199 153 Q C 2.066 178.106 176.000 0.068 0.000 0.966 153 Q CA 0.746 56.668 55.803 0.198 0.000 0.845 153 Q CB -0.272 28.711 28.738 0.408 0.000 0.907 153 Q HN 0.413 nan 8.270 nan 0.000 0.439 154 Q N 0.759 120.547 119.800 -0.019 0.000 2.079 154 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 154 Q C 2.339 178.279 176.000 -0.100 0.000 0.974 154 Q CA 1.192 56.956 55.803 -0.064 0.000 0.840 154 Q CB -0.160 28.499 28.738 -0.132 0.000 0.898 154 Q HN 0.302 nan 8.270 nan 0.000 0.430 155 V N 0.554 120.380 119.914 -0.147 0.000 2.323 155 V HA -0.194 3.926 4.120 0.000 0.000 0.244 155 V C 2.329 178.293 176.094 -0.218 0.000 1.041 155 V CA 1.684 63.836 62.300 -0.247 0.000 1.025 155 V CB -0.545 31.073 31.823 -0.342 0.000 0.656 155 V HN 0.270 nan 8.190 nan 0.000 0.451 156 S N 0.123 115.788 115.700 -0.058 0.000 2.359 156 S HA -0.209 4.261 4.470 0.000 0.000 0.224 156 S C 1.884 176.543 174.600 0.099 0.000 1.035 156 S CA 1.799 60.081 58.200 0.137 0.000 1.018 156 S CB -0.476 62.921 63.200 0.329 0.000 0.876 156 S HN 0.382 nan 8.310 nan 0.000 0.448 157 L N 1.938 123.205 121.223 0.073 0.000 1.970 157 L HA -0.001 4.339 4.340 0.000 0.000 0.212 157 L C 2.386 179.269 176.870 0.022 0.000 1.071 157 L CA 2.214 57.086 54.840 0.053 0.000 0.751 157 L CB -1.420 40.665 42.059 0.045 0.000 0.889 157 L HN 0.277 nan 8.230 nan 0.000 0.432 158 A N -2.590 120.227 122.820 -0.005 0.000 2.066 158 A HA -0.201 4.119 4.320 0.000 0.000 0.218 158 A C 2.087 179.698 177.584 0.046 0.000 1.157 158 A CA 1.390 53.423 52.037 -0.007 0.000 0.670 158 A CB -0.693 18.278 19.000 -0.048 0.000 0.804 158 A HN 0.599 nan 8.150 nan 0.000 0.453 159 Y N -0.546 119.663 120.300 -0.152 0.000 2.353 159 Y HA 0.315 4.865 4.550 0.000 0.000 0.294 159 Y C 1.836 177.689 175.900 -0.078 0.000 1.135 159 Y CA 0.612 58.613 58.100 -0.165 0.000 1.176 159 Y CB -0.270 37.976 38.460 -0.357 0.000 1.124 159 Y HN 0.430 nan 8.280 nan 0.000 0.537 160 G N 1.345 110.144 108.800 -0.003 0.000 2.233 160 G HA2 -0.287 3.674 3.960 0.000 0.000 0.270 160 G HA3 -0.287 3.674 3.960 0.000 0.000 0.270 160 G C -0.190 174.654 174.900 -0.093 0.000 1.011 160 G CA 0.920 46.004 45.100 -0.027 0.000 0.762 160 G HN 0.360 nan 8.290 nan 0.000 0.511 161 L N -1.125 119.997 121.223 -0.168 0.000 2.350 161 L HA 0.508 4.848 4.340 0.000 0.000 0.260 161 L C -2.326 174.682 176.870 0.231 0.000 1.015 161 L CA -2.749 51.998 54.840 -0.155 0.000 0.821 161 L CB 2.294 43.996 42.059 -0.595 0.000 1.370 161 L HN -0.216 nan 8.230 nan 0.000 0.416 162 P HA 0.155 nan 4.420 nan 0.000 0.266 162 P C -1.261 176.372 177.300 0.555 0.000 1.195 162 P CA 0.328 63.630 63.100 0.337 0.000 0.768 162 P CB 0.284 32.125 31.700 0.235 0.000 0.838 163 F N -0.466 119.565 119.950 0.136 0.000 2.877 163 F HA 0.808 5.335 4.527 -0.000 0.000 0.319 163 F C -0.703 174.797 175.800 -0.501 0.000 1.174 163 F CA -0.990 57.026 58.000 0.026 0.000 0.903 163 F CB 0.702 39.736 39.000 0.057 0.000 1.357 163 F HN 0.419 nan 8.300 nan 0.000 0.472 164 G N 0.101 108.248 108.800 -1.088 0.000 2.714 164 G HA2 0.664 4.624 3.960 0.000 0.000 0.292 164 G HA3 0.664 4.624 3.960 0.000 0.000 0.292 164 G C -2.278 172.048 174.900 -0.958 0.000 1.308 164 G CA -1.221 42.539 45.100 -2.234 0.000 0.964 164 G HN 0.754 nan 8.290 nan 0.000 0.484 165 V N 0.434 119.902 119.914 -0.744 0.000 2.531 165 V HA 0.413 4.533 4.120 0.000 0.000 0.301 165 V C -0.353 175.625 176.094 -0.194 0.000 1.034 165 V CA -1.065 61.037 62.300 -0.329 0.000 0.865 165 V CB 1.689 33.332 31.823 -0.300 0.000 0.995 165 V HN 0.689 nan 8.190 nan 0.000 0.424 166 K N 5.694 126.033 120.400 -0.102 0.000 2.310 166 K HA 0.401 4.721 4.320 0.000 0.000 0.290 166 K C -0.274 176.256 176.600 -0.117 0.000 1.077 166 K CA -0.002 56.245 56.287 -0.067 0.000 0.922 166 K CB 0.210 32.688 32.500 -0.036 0.000 1.057 166 K HN 0.475 nan 8.250 nan 0.000 0.479 167 M N 6.442 125.966 119.600 -0.127 0.000 2.288 167 M HA 0.360 4.840 4.480 0.000 0.000 0.334 167 M C -2.116 174.084 176.300 -0.166 0.000 1.150 167 M CA -2.651 52.558 55.300 -0.153 0.000 1.118 167 M CB 0.929 33.409 32.600 -0.200 0.000 1.501 167 M HN 0.468 nan 8.290 nan 0.000 0.462 168 P HA 0.370 nan 4.420 nan 0.000 0.284 168 P C -2.814 174.287 177.300 -0.332 0.000 1.258 168 P CA -1.695 61.149 63.100 -0.427 0.000 0.824 168 P CB 0.352 31.474 31.700 -0.963 0.000 1.038 169 P HA 0.173 nan 4.420 nan 0.000 0.276 169 P C -1.033 176.118 177.300 -0.248 0.000 1.235 169 P CA 0.218 63.243 63.100 -0.125 0.000 0.772 169 P CB 0.241 31.874 31.700 -0.110 0.000 0.871 170 Y N 1.771 122.080 120.300 0.015 0.000 2.419 170 Y HA 0.387 4.937 4.550 0.000 0.000 0.328 170 Y C 0.939 176.497 175.900 -0.570 0.000 1.162 170 Y CA -0.317 57.774 58.100 -0.016 0.000 1.174 170 Y CB 1.075 39.569 38.460 0.056 0.000 1.228 170 Y HN 0.243 nan 8.280 nan 0.000 0.473 171 F N -0.501 119.471 119.950 0.037 0.000 2.817 171 F HA 0.207 4.734 4.527 -0.000 0.000 0.319 171 F C -0.306 175.380 175.800 -0.190 0.000 1.136 171 F CA -0.555 57.426 58.000 -0.032 0.000 1.177 171 F CB 0.761 39.788 39.000 0.045 0.000 1.088 171 F HN 0.340 nan 8.300 nan 0.000 0.520 172 D N 0.950 121.173 120.400 -0.295 0.000 2.696 172 D HA 0.249 4.889 4.640 0.000 0.000 0.251 172 D C 1.186 177.142 176.300 -0.574 0.000 1.188 172 D CA -0.198 53.538 54.000 -0.441 0.000 0.876 172 D CB 1.603 41.882 40.800 -0.869 0.000 1.334 172 D HN -0.136 nan 8.370 nan 0.000 0.540 173 I N 2.824 123.223 120.570 -0.285 0.000 2.185 173 I HA -0.289 3.881 4.170 0.000 0.000 0.246 173 I C 2.358 178.407 176.117 -0.114 0.000 1.088 173 I CA 1.347 62.606 61.300 -0.068 0.000 1.347 173 I CB -1.371 36.642 38.000 0.022 0.000 1.041 173 I HN 0.510 nan 8.210 nan 0.000 0.415 174 A N -0.194 122.518 122.820 -0.180 0.000 1.972 174 A HA -0.225 4.095 4.320 0.000 0.000 0.219 174 A C 2.136 179.682 177.584 -0.063 0.000 1.169 174 A CA 1.534 53.501 52.037 -0.116 0.000 0.635 174 A CB -1.106 17.832 19.000 -0.103 0.000 0.810 174 A HN 0.572 nan 8.150 nan 0.000 0.446 175 H N -2.544 116.434 119.070 -0.153 0.000 2.428 175 H HA -0.045 4.511 4.556 0.000 0.000 0.296 175 H C 1.740 176.840 175.328 -0.381 0.000 1.062 175 H CA 1.021 56.994 56.048 -0.126 0.000 1.350 175 H CB -0.090 29.736 29.762 0.108 0.000 1.403 175 H HN 0.538 nan 8.280 nan 0.000 0.533 176 F N 1.391 121.226 119.950 -0.192 0.000 2.113 176 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 176 F C 2.097 177.612 175.800 -0.475 0.000 1.103 176 F CA 0.894 58.582 58.000 -0.520 0.000 1.248 176 F CB -0.492 38.206 39.000 -0.502 0.000 0.999 176 F HN 0.120 nan 8.300 nan 0.000 0.475 177 D N -0.590 119.743 120.400 -0.113 0.000 2.144 177 D HA -0.123 4.517 4.640 0.000 0.000 0.199 177 D C 2.215 178.394 176.300 -0.201 0.000 0.984 177 D CA 1.876 55.792 54.000 -0.141 0.000 0.834 177 D CB -0.718 40.022 40.800 -0.100 0.000 0.955 177 D HN 0.237 nan 8.370 nan 0.000 0.465 178 T N 0.546 114.901 114.554 -0.332 0.000 2.896 178 T HA 0.042 4.392 4.350 0.000 0.000 0.263 178 T C 2.061 176.382 174.700 -0.631 0.000 1.050 178 T CA 1.052 62.817 62.100 -0.559 0.000 1.140 178 T CB -0.122 68.215 68.868 -0.885 0.000 0.877 178 T HN 0.163 nan 8.240 nan 0.000 0.457 179 A N 1.648 124.131 122.820 -0.562 0.000 1.902 179 A HA 0.157 4.477 4.320 0.000 0.000 0.217 179 A C 2.621 180.313 177.584 0.179 0.000 1.181 179 A CA 1.810 53.808 52.037 -0.065 0.000 0.623 179 A CB -1.093 17.940 19.000 0.054 0.000 0.818 179 A HN 0.490 nan 8.150 nan 0.000 0.443 180 A N -0.112 122.840 122.820 0.220 0.000 1.902 180 A HA 0.172 4.492 4.320 0.000 0.000 0.217 180 A C 2.519 180.144 177.584 0.069 0.000 1.181 180 A CA 2.057 54.227 52.037 0.222 0.000 0.623 180 A CB -1.093 17.947 19.000 0.066 0.000 0.818 180 A HN 1.117 nan 8.150 nan 0.000 0.443 181 A N -0.532 122.271 122.820 -0.028 0.000 1.948 181 A HA -0.073 4.247 4.320 0.000 0.000 0.220 181 A C 2.238 179.819 177.584 -0.005 0.000 1.177 181 A CA 2.078 54.086 52.037 -0.049 0.000 0.636 181 A CB -0.900 18.036 19.000 -0.106 0.000 0.815 181 A HN 0.420 nan 8.150 nan 0.000 0.449 182 V N -0.281 119.655 119.914 0.036 0.000 2.323 182 V HA -0.197 3.923 4.120 0.000 0.000 0.244 182 V C 2.541 178.797 176.094 0.270 0.000 1.041 182 V CA 1.749 64.147 62.300 0.164 0.000 1.025 182 V CB -0.769 31.193 31.823 0.231 0.000 0.656 182 V HN 0.557 nan 8.190 nan 0.000 0.451 183 L N 0.403 121.751 121.223 0.209 0.000 2.012 183 L HA -0.187 4.153 4.340 0.000 0.000 0.210 183 L C 2.360 179.334 176.870 0.174 0.000 1.073 183 L CA 1.543 56.501 54.840 0.197 0.000 0.748 183 L CB -0.776 41.336 42.059 0.088 0.000 0.891 183 L HN 0.371 nan 8.230 nan 0.000 0.431 184 N N -0.008 118.742 118.700 0.083 0.000 2.519 184 N HA -0.218 4.522 4.740 0.000 0.000 0.186 184 N C 1.669 177.145 175.510 -0.056 0.000 1.062 184 N CA 0.955 54.014 53.050 0.015 0.000 0.910 184 N CB -0.096 38.388 38.487 -0.006 0.000 0.958 184 N HN 0.515 nan 8.380 nan 0.000 0.445 185 E N -0.112 120.003 120.200 -0.142 0.000 2.208 185 E HA -0.082 4.268 4.350 0.000 0.000 0.193 185 E C -0.517 175.742 176.600 -0.570 0.000 0.988 185 E CA 0.441 56.582 56.400 -0.431 0.000 0.828 185 E CB 0.094 29.357 29.700 -0.730 0.000 0.763 185 E HN 0.130 nan 8.360 nan 0.000 0.478 186 F N 1.621 121.572 119.950 0.001 0.000 2.313 186 F HA 0.284 4.811 4.527 0.000 0.000 0.369 186 F C -1.535 174.250 175.800 -0.024 0.000 1.109 186 F CA -2.588 55.417 58.000 0.008 0.000 1.132 186 F CB 1.410 40.424 39.000 0.024 0.000 1.291 186 F HN -0.037 nan 8.300 nan 0.000 0.496 187 P HA -0.156 nan 4.420 nan 0.000 0.220 187 P C 1.478 178.820 177.300 0.071 0.000 1.148 187 P CA 1.286 64.423 63.100 0.062 0.000 0.803 187 P CB 0.491 32.219 31.700 0.047 0.000 0.782 188 L N -0.614 120.693 121.223 0.139 0.000 2.291 188 L HA -0.014 4.326 4.340 0.000 0.000 0.214 188 L C 0.947 177.759 176.870 -0.096 0.000 1.120 188 L CA 0.454 55.396 54.840 0.169 0.000 0.799 188 L CB -0.436 41.874 42.059 0.419 0.000 0.925 188 L HN -0.227 nan 8.230 nan 0.000 0.446 189 V N 1.938 121.653 119.914 -0.332 0.000 2.377 189 V HA -0.019 4.101 4.120 0.000 0.000 0.254 189 V C 1.115 176.981 176.094 -0.379 0.000 1.060 189 V CA 0.222 62.075 62.300 -0.745 0.000 1.068 189 V CB 0.221 31.706 31.823 -0.564 0.000 1.113 189 V HN 0.259 nan 8.190 nan 0.000 0.484 190 K N 4.088 124.295 120.400 -0.320 0.000 2.361 190 K HA 0.193 4.513 4.320 0.000 0.000 0.196 190 K C 0.096 176.685 176.600 -0.018 0.000 1.039 190 K CA 0.567 56.811 56.287 -0.071 0.000 1.001 190 K CB 0.217 32.775 32.500 0.098 0.000 0.795 190 K HN 0.691 nan 8.250 nan 0.000 0.495 191 F N -1.065 118.720 119.950 -0.276 0.000 2.641 191 F HA 0.493 5.020 4.527 0.000 0.000 0.308 191 F C -1.079 174.472 175.800 -0.416 0.000 1.105 191 F CA -2.013 55.747 58.000 -0.400 0.000 0.964 191 F CB 1.054 39.581 39.000 -0.788 0.000 1.294 191 F HN -0.264 nan 8.300 nan 0.000 0.442 192 V N -0.252 119.584 119.914 -0.131 0.000 2.531 192 V HA 0.716 4.836 4.120 0.000 0.000 0.301 192 V C -0.550 175.529 176.094 -0.025 0.000 1.034 192 V CA -0.611 61.582 62.300 -0.178 0.000 0.865 192 V CB 0.951 32.631 31.823 -0.238 0.000 0.995 192 V HN 0.936 nan 8.190 nan 0.000 0.424 193 T N 4.437 118.993 114.554 0.003 0.000 2.728 193 T HA 0.430 4.781 4.350 0.000 0.000 0.296 193 T C -0.221 174.489 174.700 0.016 0.000 0.940 193 T CA -0.024 62.115 62.100 0.064 0.000 1.013 193 T CB 0.337 69.260 68.868 0.092 0.000 0.912 193 T HN 0.933 nan 8.240 nan 0.000 0.484 194 C N 4.839 124.177 119.300 0.063 0.000 2.301 194 C HA 0.810 5.270 4.460 0.000 0.000 0.323 194 C C 0.519 175.586 174.990 0.129 0.000 1.265 194 C CA -0.896 58.175 59.018 0.090 0.000 1.503 194 C CB -0.738 27.096 27.740 0.157 0.000 2.195 194 C HN 0.844 nan 8.230 nan 0.000 0.477 195 V N 1.614 121.596 119.914 0.113 0.000 3.105 195 V HA 0.726 4.846 4.120 0.000 0.000 0.311 195 V C -0.724 175.394 176.094 0.039 0.000 1.287 195 V CA -0.608 61.732 62.300 0.066 0.000 1.066 195 V CB 1.659 33.532 31.823 0.083 0.000 1.105 195 V HN 0.667 nan 8.190 nan 0.000 0.462 196 N N 0.060 118.761 118.700 0.002 0.000 2.448 196 N HA 0.399 5.140 4.740 0.000 0.000 0.274 196 N C 0.106 175.636 175.510 0.033 0.000 1.239 196 N CA -0.124 52.923 53.050 -0.004 0.000 0.982 196 N CB 1.572 40.024 38.487 -0.059 0.000 1.199 196 N HN 0.898 nan 8.380 nan 0.000 0.576 197 S N -0.179 115.544 115.700 0.039 0.000 2.558 197 S HA 0.023 4.493 4.470 0.000 0.000 0.291 197 S C 0.061 174.717 174.600 0.093 0.000 1.306 197 S CA -0.466 57.777 58.200 0.071 0.000 1.056 197 S CB 0.308 63.544 63.200 0.060 0.000 0.836 197 S HN 0.308 nan 8.310 nan 0.000 0.504 198 V N 3.660 123.656 119.914 0.137 0.000 2.425 198 V HA 0.176 4.296 4.120 0.000 0.000 0.276 198 V C 1.321 177.488 176.094 0.122 0.000 1.017 198 V CA -0.099 62.324 62.300 0.205 0.000 1.062 198 V CB -0.261 31.699 31.823 0.229 0.000 0.997 198 V HN 0.985 nan 8.190 nan 0.000 0.476 199 G N 4.660 113.551 108.800 0.151 0.000 2.380 199 G HA2 0.100 4.060 3.960 0.000 0.000 0.242 199 G HA3 0.100 4.060 3.960 0.000 0.000 0.242 199 G C 0.465 175.421 174.900 0.094 0.000 1.298 199 G CA -0.228 44.941 45.100 0.114 0.000 0.878 199 G HN 0.925 nan 8.290 nan 0.000 0.542 200 N N 0.205 118.967 118.700 0.103 0.000 2.714 200 N HA -0.149 4.591 4.740 0.000 0.000 0.253 200 N C 0.933 176.483 175.510 0.067 0.000 1.024 200 N CA 1.012 54.175 53.050 0.189 0.000 0.726 200 N CB -0.892 37.765 38.487 0.283 0.000 0.908 200 N HN 0.923 nan 8.380 nan 0.000 0.542 201 G N -0.225 108.528 108.800 -0.078 0.000 2.651 201 G HA2 0.483 4.443 3.960 0.000 0.000 0.260 201 G HA3 0.483 4.443 3.960 0.000 0.000 0.260 201 G C -0.080 174.566 174.900 -0.423 0.000 1.216 201 G CA -0.377 44.582 45.100 -0.234 0.000 0.913 201 G HN 0.274 nan 8.290 nan 0.000 0.535 202 L N 0.657 121.589 121.223 -0.485 0.000 2.491 202 L HA 0.501 4.841 4.340 0.000 0.000 0.267 202 L C -0.704 175.967 176.870 -0.331 0.000 0.971 202 L CA -0.542 53.956 54.840 -0.569 0.000 0.857 202 L CB 2.026 43.554 42.059 -0.884 0.000 1.226 202 L HN 0.276 nan 8.230 nan 0.000 0.408 203 V N 6.383 126.149 119.914 -0.246 0.000 2.370 203 V HA 0.504 4.624 4.120 0.000 0.000 0.279 203 V C -0.045 175.979 176.094 -0.117 0.000 1.029 203 V CA -0.265 61.943 62.300 -0.154 0.000 0.870 203 V CB 1.371 33.125 31.823 -0.115 0.000 0.984 203 V HN 0.572 nan 8.190 nan 0.000 0.451 204 I N 3.781 124.298 120.570 -0.088 0.000 2.441 204 I HA 0.367 4.537 4.170 0.000 0.000 0.295 204 I C -0.175 175.920 176.117 -0.037 0.000 0.994 204 I CA -0.302 60.961 61.300 -0.061 0.000 1.144 204 I CB 1.845 39.811 38.000 -0.057 0.000 1.314 204 I HN 0.593 nan 8.210 nan 0.000 0.445 205 D N 4.284 124.668 120.400 -0.027 0.000 2.347 205 D HA 0.471 5.112 4.640 0.000 0.000 0.235 205 D C 0.966 177.258 176.300 -0.014 0.000 1.149 205 D CA -0.130 53.859 54.000 -0.017 0.000 0.850 205 D CB 1.504 42.296 40.800 -0.014 0.000 1.061 205 D HN 0.634 nan 8.370 nan 0.000 0.487 206 A N 3.973 126.786 122.820 -0.012 0.000 1.940 206 A HA -0.228 4.093 4.320 0.000 0.000 0.219 206 A C 1.925 179.505 177.584 -0.007 0.000 1.176 206 A CA 1.903 53.935 52.037 -0.009 0.000 0.631 206 A CB -0.642 18.353 19.000 -0.008 0.000 0.814 206 A HN 0.792 nan 8.150 nan 0.000 0.446 207 E N 0.552 120.748 120.200 -0.006 0.000 2.031 207 E HA -0.185 4.165 4.350 0.000 0.000 0.193 207 E C 1.911 178.509 176.600 -0.003 0.000 0.994 207 E CA 2.014 58.411 56.400 -0.004 0.000 0.800 207 E CB -0.243 29.455 29.700 -0.003 0.000 0.752 207 E HN 0.647 nan 8.360 nan 0.000 0.447 208 S N -0.548 115.150 115.700 -0.004 0.000 2.558 208 S HA 0.060 4.531 4.470 0.000 0.000 0.217 208 S C 0.341 174.939 174.600 -0.003 0.000 0.975 208 S CA 0.450 58.649 58.200 -0.003 0.000 0.912 208 S CB -0.114 63.085 63.200 -0.002 0.000 0.776 208 S HN 0.425 nan 8.310 nan 0.000 0.526 209 E N 0.482 120.679 120.200 -0.006 0.000 2.604 209 E HA -0.190 4.160 4.350 0.000 0.000 0.255 209 E C -0.137 176.459 176.600 -0.005 0.000 1.164 209 E CA 0.762 57.159 56.400 -0.006 0.000 0.737 209 E CB -1.809 27.889 29.700 -0.003 0.000 1.317 209 E HN 0.535 nan 8.360 nan 0.000 0.417 210 S N -0.450 115.246 115.700 -0.007 0.000 2.634 210 S HA 0.620 5.090 4.470 0.000 0.000 0.296 210 S C -0.088 174.503 174.600 -0.015 0.000 1.104 210 S CA -0.419 57.778 58.200 -0.006 0.000 0.920 210 S CB 1.697 64.896 63.200 -0.001 0.000 1.111 210 S HN 0.416 nan 8.310 nan 0.000 0.493 211 V N 2.716 122.622 119.914 -0.013 0.000 2.775 211 V HA 0.389 4.510 4.120 0.000 0.000 0.299 211 V C 1.602 177.682 176.094 -0.024 0.000 1.062 211 V CA 0.195 62.477 62.300 -0.030 0.000 1.063 211 V CB 0.625 32.436 31.823 -0.020 0.000 0.994 211 V HN 0.983 nan 8.190 nan 0.000 0.483 212 V N 2.308 122.198 119.914 -0.040 0.000 2.719 212 V HA 0.133 4.253 4.120 0.000 0.000 0.252 212 V C 0.954 177.034 176.094 -0.023 0.000 1.065 212 V CA 1.324 63.604 62.300 -0.033 0.000 1.086 212 V CB -1.135 30.658 31.823 -0.051 0.000 0.700 212 V HN 0.873 nan 8.190 nan 0.000 0.467 213 I N -2.436 118.121 120.570 -0.022 0.000 2.603 213 I HA 0.519 4.689 4.170 0.000 0.000 0.300 213 I C 1.076 177.205 176.117 0.020 0.000 1.017 213 I CA -0.912 60.388 61.300 0.000 0.000 1.098 213 I CB 2.029 40.027 38.000 -0.004 0.000 1.279 213 I HN -0.073 nan 8.210 nan 0.000 0.437 214 K N 3.036 123.453 120.400 0.029 0.000 2.076 214 K HA 0.221 4.541 4.320 0.000 0.000 0.204 214 K C -1.515 175.112 176.600 0.044 0.000 1.051 214 K CA 0.330 56.637 56.287 0.034 0.000 0.949 214 K CB -0.882 31.637 32.500 0.030 0.000 0.726 214 K HN 0.535 nan 8.250 nan 0.000 0.443 215 P HA 0.002 nan 4.420 nan 0.000 0.269 215 P C -1.118 176.228 177.300 0.075 0.000 1.209 215 P CA 0.475 63.606 63.100 0.052 0.000 0.776 215 P CB 0.522 32.252 31.700 0.050 0.000 0.876 216 K N 1.992 122.427 120.400 0.058 0.000 3.078 216 K HA -0.289 4.031 4.320 0.000 0.000 0.261 216 K C -0.107 176.572 176.600 0.131 0.000 0.947 216 K CA 0.620 56.941 56.287 0.055 0.000 0.702 216 K CB -1.732 30.804 32.500 0.060 0.000 1.318 216 K HN 0.547 nan 8.250 nan 0.000 0.473 217 Q N -2.999 116.871 119.800 0.117 0.000 2.481 217 Q HA -0.304 4.036 4.340 0.000 0.000 0.272 217 Q C 0.841 177.005 176.000 0.273 0.000 1.157 217 Q CA 0.889 56.794 55.803 0.169 0.000 0.935 217 Q CB -1.986 26.839 28.738 0.144 0.000 1.338 217 Q HN 0.982 nan 8.270 nan 0.000 0.494 218 G N -1.332 107.583 108.800 0.191 0.000 2.194 218 G HA2 -0.299 3.661 3.960 0.000 0.000 0.236 218 G HA3 -0.299 3.661 3.960 0.000 0.000 0.236 218 G C -0.166 174.748 174.900 0.024 0.000 0.987 218 G CA -0.026 45.121 45.100 0.078 0.000 0.635 218 G HN 0.270 nan 8.290 nan 0.000 0.520 219 F N 1.743 121.678 119.950 -0.026 0.000 2.438 219 F HA 0.599 5.126 4.527 0.000 0.000 0.356 219 F C 1.081 176.866 175.800 -0.025 0.000 1.099 219 F CA 0.377 58.359 58.000 -0.031 0.000 1.185 219 F CB 1.557 40.541 39.000 -0.027 0.000 1.115 219 F HN 0.349 nan 8.300 nan 0.000 0.526 220 G N 1.077 109.915 108.800 0.062 0.000 2.682 220 G HA2 0.535 4.495 3.960 0.000 0.000 0.290 220 G HA3 0.535 4.495 3.960 0.000 0.000 0.290 220 G C -0.850 174.059 174.900 0.015 0.000 1.425 220 G CA -0.732 44.394 45.100 0.042 0.000 0.807 220 G HN 0.825 nan 8.290 nan 0.000 0.482 221 G N -0.754 108.063 108.800 0.029 0.000 2.403 221 G HA2 0.512 4.472 3.960 0.000 0.000 0.259 221 G HA3 0.512 4.472 3.960 0.000 0.000 0.259 221 G C -0.020 174.887 174.900 0.012 0.000 1.244 221 G CA -0.352 44.766 45.100 0.030 0.000 0.849 221 G HN 0.583 nan 8.290 nan 0.000 0.532 222 L N 1.486 122.710 121.223 0.003 0.000 2.357 222 L HA 0.759 5.099 4.340 0.000 0.000 0.273 222 L C 0.900 177.832 176.870 0.103 0.000 1.080 222 L CA -0.513 54.322 54.840 -0.008 0.000 0.803 222 L CB 1.632 43.611 42.059 -0.132 0.000 1.174 222 L HN 0.660 nan 8.230 nan 0.000 0.443 223 G N -0.367 108.537 108.800 0.175 0.000 2.725 223 G HA2 0.684 4.645 3.960 0.000 0.000 0.288 223 G HA3 0.684 4.645 3.960 0.000 0.000 0.288 223 G C -0.381 174.698 174.900 0.299 0.000 1.399 223 G CA -0.163 45.062 45.100 0.208 0.000 0.859 223 G HN 0.975 nan 8.290 nan 0.000 0.479 224 G N 0.002 108.967 108.800 0.274 0.000 2.499 224 G HA2 -0.182 3.778 3.960 0.000 0.000 0.232 224 G HA3 -0.182 3.778 3.960 0.000 0.000 0.232 224 G C 1.119 176.274 174.900 0.425 0.000 1.251 224 G CA 0.527 45.879 45.100 0.420 0.000 0.917 224 G HN 0.821 nan 8.290 nan 0.000 0.580 225 K N -0.573 119.994 120.400 0.278 0.000 2.034 225 K HA -0.157 4.163 4.320 0.000 0.000 0.214 225 K C 2.159 178.798 176.600 0.065 0.000 1.051 225 K CA 2.560 58.850 56.287 0.006 0.000 0.931 225 K CB -0.759 31.572 32.500 -0.282 0.000 0.715 225 K HN 0.568 nan 8.250 nan 0.000 0.446 226 Y N 0.929 121.284 120.300 0.092 0.000 2.173 226 Y HA -0.211 4.339 4.550 0.000 0.000 0.282 226 Y C 2.016 177.985 175.900 0.114 0.000 1.192 226 Y CA 1.571 59.721 58.100 0.084 0.000 1.176 226 Y CB -0.639 37.867 38.460 0.077 0.000 0.969 226 Y HN 0.228 nan 8.280 nan 0.000 0.519 227 I N -4.002 116.758 120.570 0.316 0.000 4.009 227 I HA 0.199 4.369 4.170 0.000 0.000 0.331 227 I C 1.350 177.596 176.117 0.216 0.000 1.462 227 I CA -0.055 61.405 61.300 0.266 0.000 1.117 227 I CB -0.302 37.852 38.000 0.256 0.000 1.091 227 I HN -0.050 nan 8.210 nan 0.000 0.410 228 L N 2.689 124.029 121.223 0.194 0.000 1.970 228 L HA 0.087 4.427 4.340 0.000 0.000 0.212 228 L C -0.503 176.411 176.870 0.074 0.000 1.071 228 L CA 2.465 57.394 54.840 0.147 0.000 0.751 228 L CB -1.805 40.333 42.059 0.132 0.000 0.889 228 L HN 0.149 nan 8.230 nan 0.000 0.432 229 P HA -0.106 nan 4.420 nan 0.000 0.218 229 P C 1.518 178.867 177.300 0.082 0.000 1.148 229 P CA 1.810 64.948 63.100 0.064 0.000 0.822 229 P CB -0.142 31.612 31.700 0.089 0.000 0.784 230 T N -1.231 113.403 114.554 0.133 0.000 2.904 230 T HA -0.018 4.332 4.350 0.000 0.000 0.267 230 T C 1.830 176.584 174.700 0.090 0.000 1.059 230 T CA 1.354 63.532 62.100 0.130 0.000 1.137 230 T CB -0.619 68.378 68.868 0.214 0.000 0.879 230 T HN 0.047 nan 8.240 nan 0.000 0.467 231 A N 1.150 124.035 122.820 0.107 0.000 1.930 231 A HA 0.174 4.494 4.320 0.000 0.000 0.215 231 A C 2.221 179.829 177.584 0.040 0.000 1.176 231 A CA 0.748 52.872 52.037 0.145 0.000 0.632 231 A CB -0.593 18.582 19.000 0.292 0.000 0.819 231 A HN 0.441 nan 8.150 nan 0.000 0.445 232 L N -0.656 120.496 121.223 -0.118 0.000 2.056 232 L HA -0.166 4.174 4.340 0.000 0.000 0.207 232 L C 3.099 179.915 176.870 -0.090 0.000 1.078 232 L CA 1.025 55.749 54.840 -0.194 0.000 0.749 232 L CB -0.715 41.219 42.059 -0.208 0.000 0.901 232 L HN 0.428 nan 8.230 nan 0.000 0.433 233 A N 0.472 123.264 122.820 -0.046 0.000 1.865 233 A HA -0.235 4.085 4.320 0.000 0.000 0.217 233 A C 2.131 179.600 177.584 -0.191 0.000 1.191 233 A CA 2.025 54.017 52.037 -0.077 0.000 0.623 233 A CB -0.716 18.311 19.000 0.045 0.000 0.826 233 A HN 0.458 nan 8.150 nan 0.000 0.444 234 N N -0.040 118.646 118.700 -0.023 0.000 2.084 234 N HA -0.129 4.611 4.740 0.000 0.000 0.190 234 N C 1.824 177.433 175.510 0.166 0.000 1.030 234 N CA 1.719 54.833 53.050 0.108 0.000 0.849 234 N CB -0.324 38.358 38.487 0.327 0.000 1.012 234 N HN 0.266 nan 8.380 nan 0.000 0.423 235 V N 1.890 121.882 119.914 0.130 0.000 2.287 235 V HA -0.238 3.882 4.120 0.000 0.000 0.248 235 V C 2.139 178.290 176.094 0.096 0.000 1.053 235 V CA 1.716 64.103 62.300 0.146 0.000 1.027 235 V CB -0.680 31.220 31.823 0.130 0.000 0.646 235 V HN 0.346 nan 8.190 nan 0.000 0.447 236 N N 0.207 118.894 118.700 -0.021 0.000 2.171 236 N HA -0.090 4.650 4.740 0.000 0.000 0.184 236 N C 1.766 177.215 175.510 -0.103 0.000 1.021 236 N CA 1.489 54.518 53.050 -0.035 0.000 0.854 236 N CB -0.346 38.085 38.487 -0.094 0.000 0.994 236 N HN 0.392 nan 8.380 nan 0.000 0.426 237 A N -0.340 122.263 122.820 -0.361 0.000 1.892 237 A HA -0.117 4.203 4.320 0.000 0.000 0.218 237 A C 1.836 179.105 177.584 -0.526 0.000 1.188 237 A CA 1.362 52.977 52.037 -0.704 0.000 0.631 237 A CB -1.080 16.877 19.000 -1.739 0.000 0.822 237 A HN 0.393 nan 8.150 nan 0.000 0.447 238 F N -2.651 117.217 119.950 -0.136 0.000 2.615 238 F HA 0.070 4.597 4.527 0.000 0.000 0.297 238 F C 1.949 177.758 175.800 0.015 0.000 1.124 238 F CA 0.549 58.530 58.000 -0.031 0.000 1.451 238 F CB -0.417 38.598 39.000 0.026 0.000 1.103 238 F HN 0.416 nan 8.300 nan 0.000 0.569 239 Y N 1.269 121.598 120.300 0.048 0.000 2.184 239 Y HA -0.129 4.421 4.550 0.000 0.000 0.290 239 Y C 2.330 178.218 175.900 -0.020 0.000 1.129 239 Y CA 1.551 59.661 58.100 0.017 0.000 1.144 239 Y CB -0.335 38.115 38.460 -0.018 0.000 0.995 239 Y HN -0.132 nan 8.280 nan 0.000 0.513 240 R N -0.314 120.137 120.500 -0.081 0.000 2.073 240 R HA -0.056 4.284 4.340 0.000 0.000 0.229 240 R C 2.339 178.546 176.300 -0.156 0.000 1.120 240 R CA 1.592 57.596 56.100 -0.161 0.000 0.967 240 R CB -0.244 29.998 30.300 -0.098 0.000 0.862 240 R HN 0.292 nan 8.270 nan 0.000 0.436 241 R N -0.341 120.080 120.500 -0.131 0.000 2.119 241 R HA 0.061 4.401 4.340 0.000 0.000 0.222 241 R C 0.561 176.835 176.300 -0.042 0.000 1.088 241 R CA 0.619 56.657 56.100 -0.103 0.000 0.984 241 R CB 0.227 30.432 30.300 -0.159 0.000 0.884 241 R HN 0.131 nan 8.270 nan 0.000 0.447 242 C N 1.517 120.815 119.300 -0.004 0.000 2.627 242 C HA 0.309 4.769 4.460 0.000 0.000 0.369 242 C C -1.637 173.315 174.990 -0.063 0.000 1.246 242 C CA -1.549 57.476 59.018 0.011 0.000 1.663 242 C CB 0.412 28.210 27.740 0.097 0.000 1.778 242 C HN 0.231 nan 8.230 nan 0.000 0.516 243 P HA -0.132 nan 4.420 nan 0.000 0.215 243 P C 0.898 178.137 177.300 -0.101 0.000 1.153 243 P CA 1.597 64.596 63.100 -0.169 0.000 0.853 243 P CB 0.120 31.733 31.700 -0.144 0.000 0.788 244 D N -0.707 119.659 120.400 -0.056 0.000 2.352 244 D HA 0.027 4.667 4.640 0.000 0.000 0.232 244 D C 0.476 176.773 176.300 -0.005 0.000 1.055 244 D CA 0.821 54.806 54.000 -0.026 0.000 0.891 244 D CB -0.018 40.771 40.800 -0.019 0.000 0.897 244 D HN 0.344 nan 8.370 nan 0.000 0.529 245 K N -0.012 120.385 120.400 -0.005 0.000 2.400 245 K HA 0.530 4.851 4.320 0.000 0.000 0.246 245 K C -0.268 176.370 176.600 0.063 0.000 0.995 245 K CA -0.828 55.471 56.287 0.020 0.000 0.840 245 K CB 2.456 34.953 32.500 -0.005 0.000 1.293 245 K HN -0.175 nan 8.250 nan 0.000 0.445 246 L N 1.341 122.627 121.223 0.105 0.000 2.379 246 L HA 0.477 4.817 4.340 0.000 0.000 0.269 246 L C -0.546 176.428 176.870 0.172 0.000 1.084 246 L CA -1.140 53.805 54.840 0.176 0.000 0.802 246 L CB 1.458 43.661 42.059 0.240 0.000 1.175 246 L HN 0.238 nan 8.230 nan 0.000 0.448 247 V N 2.038 122.107 119.914 0.257 0.000 2.444 247 V HA 0.380 4.500 4.120 0.000 0.000 0.294 247 V C -0.573 175.724 176.094 0.338 0.000 1.022 247 V CA -0.511 61.932 62.300 0.239 0.000 0.850 247 V CB 1.486 33.470 31.823 0.269 0.000 0.992 247 V HN 0.315 nan 8.190 nan 0.000 0.426 248 F N 2.771 122.700 119.950 -0.034 0.000 2.410 248 F HA 0.687 5.214 4.527 0.000 0.000 0.349 248 F C 0.986 176.717 175.800 -0.115 0.000 1.117 248 F CA -1.242 56.655 58.000 -0.171 0.000 1.104 248 F CB 1.596 40.416 39.000 -0.300 0.000 1.122 248 F HN 0.560 nan 8.300 nan 0.000 0.483 249 G N 1.768 110.568 108.800 -0.000 0.000 2.372 249 G HA2 0.445 4.405 3.960 0.000 0.000 0.283 249 G HA3 0.445 4.405 3.960 0.000 0.000 0.283 249 G C -1.358 173.371 174.900 -0.284 0.000 1.177 249 G CA -0.328 44.738 45.100 -0.056 0.000 0.842 249 G HN 0.813 nan 8.290 nan 0.000 0.503 250 C N 1.404 120.602 119.300 -0.171 0.000 2.608 250 C HA 0.937 5.397 4.460 0.000 0.000 0.325 250 C C 0.091 175.096 174.990 0.024 0.000 1.147 250 C CA 0.744 59.678 59.018 -0.139 0.000 1.359 250 C CB 0.430 28.149 27.740 -0.035 0.000 1.912 250 C HN 1.972 nan 8.230 nan 0.000 0.466 251 G N 3.409 112.234 108.800 0.041 0.000 3.088 251 G HA2 0.476 4.436 3.960 0.000 0.000 0.620 251 G HA3 0.476 4.436 3.960 0.000 0.000 0.620 251 G C 0.567 175.662 174.900 0.326 0.000 1.375 251 G CA 0.481 45.700 45.100 0.199 0.000 1.016 251 G HN 2.537 nan 8.290 nan 0.000 0.590 252 G N -0.757 108.196 108.800 0.256 0.000 2.166 252 G HA2 -0.008 3.952 3.960 0.000 0.000 0.260 252 G HA3 -0.008 3.952 3.960 0.000 0.000 0.260 252 G C 0.628 175.753 174.900 0.376 0.000 0.986 252 G CA 0.868 46.176 45.100 0.346 0.000 0.683 252 G HN 1.866 nan 8.290 nan 0.000 0.527 253 V N 0.349 120.377 119.914 0.190 0.000 2.405 253 V HA 0.460 4.581 4.120 0.000 0.000 0.264 253 V C 0.892 176.965 176.094 -0.034 0.000 1.048 253 V CA 0.223 62.614 62.300 0.152 0.000 0.966 253 V CB 0.644 32.514 31.823 0.078 0.000 1.015 253 V HN 0.326 nan 8.190 nan 0.000 0.477 254 Y N 1.974 122.293 120.300 0.031 0.000 2.512 254 Y HA 0.195 4.745 4.550 -0.000 0.000 0.268 254 Y C 1.401 177.276 175.900 -0.042 0.000 1.102 254 Y CA 0.266 58.353 58.100 -0.020 0.000 1.261 254 Y CB 0.758 39.212 38.460 -0.011 0.000 1.250 254 Y HN 0.693 nan 8.280 nan 0.000 0.506 255 S N -1.546 114.247 115.700 0.156 0.000 2.745 255 S HA 0.590 5.060 4.470 0.000 0.000 0.306 255 S C 1.155 175.808 174.600 0.088 0.000 1.137 255 S CA -0.265 57.981 58.200 0.077 0.000 0.900 255 S CB 1.237 64.486 63.200 0.082 0.000 1.176 255 S HN 0.163 nan 8.310 nan 0.000 0.520 256 G N -0.489 108.352 108.800 0.068 0.000 2.572 256 G HA2 -0.017 3.944 3.960 0.000 0.000 0.216 256 G HA3 -0.017 3.944 3.960 0.000 0.000 0.216 256 G C 0.987 176.024 174.900 0.228 0.000 1.133 256 G CA 0.648 45.840 45.100 0.152 0.000 0.791 256 G HN 0.853 nan 8.290 nan 0.000 0.538 257 E N 0.695 120.993 120.200 0.163 0.000 2.046 257 E HA -0.117 4.233 4.350 0.000 0.000 0.190 257 E C 1.688 178.459 176.600 0.286 0.000 0.982 257 E CA 1.094 57.609 56.400 0.192 0.000 0.800 257 E CB 0.009 29.771 29.700 0.102 0.000 0.756 257 E HN 0.242 nan 8.360 nan 0.000 0.449 258 D N 0.648 121.193 120.400 0.241 0.000 2.104 258 D HA -0.183 4.458 4.640 0.000 0.000 0.194 258 D C 1.878 178.392 176.300 0.357 0.000 0.994 258 D CA 1.487 55.648 54.000 0.268 0.000 0.830 258 D CB -0.393 40.574 40.800 0.279 0.000 0.959 258 D HN 0.319 nan 8.370 nan 0.000 0.452 259 A N 0.399 123.448 122.820 0.382 0.000 2.019 259 A HA -0.165 4.155 4.320 0.000 0.000 0.219 259 A C 2.020 179.836 177.584 0.386 0.000 1.164 259 A CA 0.828 53.118 52.037 0.421 0.000 0.644 259 A CB -0.848 18.529 19.000 0.627 0.000 0.805 259 A HN 0.220 nan 8.150 nan 0.000 0.449 260 F N 0.641 120.737 119.950 0.244 0.000 2.146 260 F HA -0.084 4.443 4.527 0.000 0.000 0.298 260 F C 1.867 177.786 175.800 0.199 0.000 1.096 260 F CA 1.463 59.601 58.000 0.229 0.000 1.275 260 F CB -0.269 38.792 39.000 0.102 0.000 1.008 260 F HN 0.139 nan 8.300 nan 0.000 0.480 261 L N -0.778 120.511 121.223 0.109 0.000 2.046 261 L HA -0.245 4.095 4.340 0.000 0.000 0.208 261 L C 2.667 179.468 176.870 -0.115 0.000 1.077 261 L CA 1.286 56.093 54.840 -0.055 0.000 0.747 261 L CB -1.146 40.915 42.059 0.003 0.000 0.896 261 L HN 0.216 nan 8.230 nan 0.000 0.432 262 H N 0.133 119.186 119.070 -0.028 0.000 2.321 262 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 262 H C 2.419 177.645 175.328 -0.170 0.000 1.087 262 H CA 1.933 57.943 56.048 -0.063 0.000 1.319 262 H CB 0.032 29.787 29.762 -0.012 0.000 1.379 262 H HN 0.300 nan 8.280 nan 0.000 0.501 263 I N 0.183 120.719 120.570 -0.056 0.000 2.315 263 I HA -0.233 3.937 4.170 0.000 0.000 0.248 263 I C 2.493 178.372 176.117 -0.395 0.000 1.117 263 I CA 0.410 61.547 61.300 -0.271 0.000 1.404 263 I CB -0.115 37.712 38.000 -0.287 0.000 1.071 263 I HN 0.078 nan 8.210 nan 0.000 0.419 264 L N 0.904 121.927 121.223 -0.334 0.000 2.083 264 L HA -0.155 4.185 4.340 0.000 0.000 0.209 264 L C 2.484 179.165 176.870 -0.315 0.000 1.083 264 L CA 2.011 56.645 54.840 -0.343 0.000 0.752 264 L CB -0.687 41.116 42.059 -0.426 0.000 0.899 264 L HN 0.218 nan 8.230 nan 0.000 0.433 265 A N -1.785 120.861 122.820 -0.291 0.000 2.014 265 A HA 0.309 4.629 4.320 0.000 0.000 0.218 265 A C 1.853 179.148 177.584 -0.483 0.000 1.163 265 A CA 1.241 53.115 52.037 -0.271 0.000 0.652 265 A CB -0.457 18.428 19.000 -0.190 0.000 0.808 265 A HN 0.644 nan 8.150 nan 0.000 0.449 266 G N -3.014 105.372 108.800 -0.689 0.000 2.902 266 G HA2 0.312 4.272 3.960 0.000 0.000 0.215 266 G HA3 0.312 4.272 3.960 0.000 0.000 0.215 266 G C 0.338 174.877 174.900 -0.602 0.000 0.976 266 G CA 0.046 44.313 45.100 -1.388 0.000 0.794 266 G HN 1.241 nan 8.290 nan 0.000 0.557 267 A N 0.759 123.400 122.820 -0.299 0.000 2.511 267 A HA 0.715 5.035 4.320 0.000 0.000 0.242 267 A C 1.339 178.789 177.584 -0.224 0.000 1.069 267 A CA 1.356 53.307 52.037 -0.144 0.000 0.763 267 A CB 0.624 19.580 19.000 -0.074 0.000 1.001 267 A HN 0.646 nan 8.150 nan 0.000 0.498 268 S N 1.331 116.933 115.700 -0.163 0.000 2.431 268 S HA 0.180 4.650 4.470 0.000 0.000 0.210 268 S C 0.820 175.095 174.600 -0.542 0.000 1.013 268 S CA 0.360 58.398 58.200 -0.271 0.000 0.920 268 S CB -0.172 62.968 63.200 -0.100 0.000 0.882 268 S HN 0.723 nan 8.310 nan 0.000 0.567 269 M N 2.101 121.167 119.600 -0.889 0.000 2.342 269 M HA 0.469 4.949 4.480 0.000 0.000 0.332 269 M C -0.839 175.044 176.300 -0.695 0.000 1.166 269 M CA -0.355 54.263 55.300 -1.137 0.000 1.086 269 M CB 1.134 32.438 32.600 -2.161 0.000 1.541 269 M HN -0.040 nan 8.290 nan 0.000 0.462 270 V N 2.806 122.381 119.914 -0.565 0.000 2.483 270 V HA 0.374 4.494 4.120 0.000 0.000 0.297 270 V C -0.373 175.618 176.094 -0.171 0.000 1.027 270 V CA -0.849 61.247 62.300 -0.340 0.000 0.855 270 V CB 1.825 33.501 31.823 -0.244 0.000 0.995 270 V HN 0.778 nan 8.190 nan 0.000 0.424 271 Q N 2.936 122.638 119.800 -0.163 0.000 2.235 271 Q HA 0.748 5.088 4.340 0.000 0.000 0.256 271 Q C -1.177 174.823 176.000 -0.001 0.000 0.951 271 Q CA -0.802 54.971 55.803 -0.052 0.000 0.890 271 Q CB 2.856 31.541 28.738 -0.088 0.000 1.279 271 Q HN 0.553 nan 8.270 nan 0.000 0.444 272 V N 1.350 121.314 119.914 0.084 0.000 2.448 272 V HA 0.505 4.626 4.120 0.000 0.000 0.295 272 V C 0.367 176.443 176.094 -0.031 0.000 1.025 272 V CA -0.254 62.038 62.300 -0.013 0.000 0.859 272 V CB 1.245 33.011 31.823 -0.095 0.000 0.988 272 V HN 1.036 nan 8.190 nan 0.000 0.431 273 G N 2.314 111.070 108.800 -0.073 0.000 2.601 273 G HA2 0.088 4.048 3.960 0.000 0.000 0.214 273 G HA3 0.088 4.048 3.960 0.000 0.000 0.214 273 G C 1.230 176.084 174.900 -0.077 0.000 2.067 273 G CA 0.962 46.036 45.100 -0.042 0.000 0.774 273 G HN 0.535 nan 8.290 nan 0.000 0.729 274 T N 2.249 116.773 114.554 -0.049 0.000 2.620 274 T HA -0.213 4.137 4.350 0.000 0.000 0.267 274 T C 2.687 177.290 174.700 -0.161 0.000 1.044 274 T CA 2.450 64.541 62.100 -0.015 0.000 1.161 274 T CB -0.697 68.206 68.868 0.058 0.000 0.862 274 T HN 0.471 nan 8.240 nan 0.000 0.438 275 A N 1.110 123.649 122.820 -0.470 0.000 1.917 275 A HA -0.097 4.223 4.320 0.000 0.000 0.219 275 A C 2.281 179.692 177.584 -0.287 0.000 1.182 275 A CA 1.823 53.533 52.037 -0.545 0.000 0.633 275 A CB -0.844 17.660 19.000 -0.828 0.000 0.819 275 A HN 0.447 nan 8.150 nan 0.000 0.448 276 L N -0.786 120.272 121.223 -0.274 0.000 2.141 276 L HA -0.101 4.239 4.340 0.000 0.000 0.209 276 L C 2.334 179.117 176.870 -0.145 0.000 1.094 276 L CA 2.537 57.230 54.840 -0.246 0.000 0.763 276 L CB -0.590 41.340 42.059 -0.215 0.000 0.908 276 L HN 0.451 nan 8.230 nan 0.000 0.437 277 Q N -0.207 119.525 119.800 -0.115 0.000 2.224 277 Q HA -0.149 4.191 4.340 0.000 0.000 0.203 277 Q C 1.577 177.537 176.000 -0.067 0.000 0.970 277 Q CA 1.628 57.366 55.803 -0.109 0.000 0.865 277 Q CB -0.013 28.657 28.738 -0.112 0.000 0.922 277 Q HN 0.553 nan 8.270 nan 0.000 0.445 278 E N -0.881 119.300 120.200 -0.032 0.000 2.498 278 E HA 0.073 4.423 4.350 0.000 0.000 0.203 278 E C 0.511 177.100 176.600 -0.018 0.000 1.013 278 E CA 0.199 56.604 56.400 0.009 0.000 0.927 278 E CB 0.743 30.485 29.700 0.070 0.000 1.012 278 E HN 0.545 nan 8.360 nan 0.000 0.482 279 E N 0.182 120.343 120.200 -0.064 0.000 2.571 279 E HA 0.238 4.588 4.350 0.000 0.000 0.222 279 E C 0.357 176.906 176.600 -0.086 0.000 0.904 279 E CA 0.444 56.800 56.400 -0.073 0.000 1.157 279 E CB 0.735 30.376 29.700 -0.099 0.000 1.158 279 E HN 0.145 nan 8.360 nan 0.000 0.540 280 G N 1.817 110.561 108.800 -0.094 0.000 2.781 280 G HA2 -0.184 3.776 3.960 0.000 0.000 0.683 280 G HA3 -0.184 3.776 3.960 0.000 0.000 0.683 280 G C -1.951 172.884 174.900 -0.107 0.000 1.390 280 G CA -0.275 44.784 45.100 -0.069 0.000 0.850 280 G HN 0.034 nan 8.290 nan 0.000 0.557 281 P HA -0.060 nan 4.420 nan 0.000 0.229 281 P C 1.753 179.065 177.300 0.020 0.000 1.150 281 P CA 1.652 64.796 63.100 0.074 0.000 0.765 281 P CB -0.329 31.510 31.700 0.231 0.000 0.783 282 G N 0.649 109.422 108.800 -0.045 0.000 2.470 282 G HA2 -0.233 3.728 3.960 0.000 0.000 0.220 282 G HA3 -0.233 3.728 3.960 0.000 0.000 0.220 282 G C 1.471 176.299 174.900 -0.119 0.000 1.121 282 G CA 0.030 45.106 45.100 -0.041 0.000 0.766 282 G HN 0.317 nan 8.290 nan 0.000 0.553 283 I N -0.475 119.932 120.570 -0.272 0.000 2.264 283 I HA -0.174 3.996 4.170 0.000 0.000 0.248 283 I C 2.249 178.107 176.117 -0.432 0.000 1.111 283 I CA 1.132 62.202 61.300 -0.384 0.000 1.382 283 I CB -0.054 37.631 38.000 -0.525 0.000 1.060 283 I HN 0.155 nan 8.210 nan 0.000 0.418 284 F N 0.968 120.829 119.950 -0.149 0.000 2.126 284 F HA -0.225 4.302 4.527 0.001 0.000 0.299 284 F C 2.642 178.329 175.800 -0.188 0.000 1.096 284 F CA 1.876 59.757 58.000 -0.198 0.000 1.255 284 F CB -1.576 37.389 39.000 -0.058 0.000 0.997 284 F HN 0.042 nan 8.300 nan 0.000 0.479 285 T N -0.205 114.386 114.554 0.062 0.000 2.746 285 T HA -0.228 4.123 4.350 0.000 0.000 0.267 285 T C 2.084 176.762 174.700 -0.036 0.000 1.039 285 T CA 1.608 63.727 62.100 0.032 0.000 1.142 285 T CB -0.304 68.584 68.868 0.034 0.000 0.866 285 T HN 0.182 nan 8.240 nan 0.000 0.444 286 R N 0.775 121.223 120.500 -0.087 0.000 2.070 286 R HA 0.005 4.345 4.340 0.000 0.000 0.233 286 R C 2.422 178.634 176.300 -0.147 0.000 1.137 286 R CA 1.177 57.218 56.100 -0.099 0.000 0.945 286 R CB -0.505 29.731 30.300 -0.107 0.000 0.845 286 R HN 0.339 nan 8.270 nan 0.000 0.430 287 L N 0.549 121.598 121.223 -0.290 0.000 2.043 287 L HA -0.221 4.119 4.340 0.000 0.000 0.212 287 L C 2.380 179.034 176.870 -0.361 0.000 1.075 287 L CA 1.850 56.407 54.840 -0.472 0.000 0.752 287 L CB -0.600 40.837 42.059 -1.036 0.000 0.891 287 L HN 0.367 nan 8.230 nan 0.000 0.432 288 E N -0.052 119.994 120.200 -0.257 0.000 2.072 288 E HA -0.199 4.151 4.350 0.000 0.000 0.191 288 E C 1.844 178.508 176.600 0.107 0.000 0.985 288 E CA 1.223 57.692 56.400 0.115 0.000 0.801 288 E CB -0.043 29.760 29.700 0.172 0.000 0.750 288 E HN 0.472 nan 8.360 nan 0.000 0.452 289 D N 0.880 121.301 120.400 0.035 0.000 2.097 289 D HA -0.153 4.487 4.640 0.000 0.000 0.195 289 D C 1.811 178.128 176.300 0.029 0.000 0.989 289 D CA 1.057 55.076 54.000 0.032 0.000 0.827 289 D CB -0.193 40.612 40.800 0.008 0.000 0.966 289 D HN 0.243 nan 8.370 nan 0.000 0.456 290 E N 0.228 120.433 120.200 0.008 0.000 2.058 290 E HA -0.174 4.176 4.350 0.000 0.000 0.194 290 E C 2.124 178.746 176.600 0.038 0.000 0.997 290 E CA 0.446 56.850 56.400 0.007 0.000 0.801 290 E CB -0.134 29.561 29.700 -0.008 0.000 0.746 290 E HN 0.084 nan 8.360 nan 0.000 0.450 291 L N 1.114 122.410 121.223 0.121 0.000 2.042 291 L HA -0.170 4.170 4.340 0.000 0.000 0.210 291 L C 2.032 178.975 176.870 0.121 0.000 1.076 291 L CA 1.573 56.533 54.840 0.200 0.000 0.749 291 L CB -0.411 41.905 42.059 0.427 0.000 0.893 291 L HN 0.126 nan 8.230 nan 0.000 0.432 292 L N -0.722 120.576 121.223 0.124 0.000 2.083 292 L HA -0.158 4.182 4.340 0.000 0.000 0.209 292 L C 2.626 179.512 176.870 0.027 0.000 1.083 292 L CA 0.993 55.887 54.840 0.091 0.000 0.752 292 L CB -0.625 41.490 42.059 0.093 0.000 0.899 292 L HN 0.300 nan 8.230 nan 0.000 0.433 293 E N 0.153 120.353 120.200 0.001 0.000 2.153 293 E HA -0.167 4.183 4.350 0.000 0.000 0.194 293 E C 2.245 178.791 176.600 -0.090 0.000 0.988 293 E CA 1.182 57.561 56.400 -0.035 0.000 0.811 293 E CB -0.042 29.637 29.700 -0.035 0.000 0.746 293 E HN 0.547 nan 8.360 nan 0.000 0.466 294 I N 0.211 120.696 120.570 -0.141 0.000 2.286 294 I HA -0.215 3.955 4.170 0.000 0.000 0.245 294 I C 2.483 178.425 176.117 -0.292 0.000 1.104 294 I CA 0.736 61.850 61.300 -0.309 0.000 1.397 294 I CB -0.171 37.508 38.000 -0.535 0.000 1.072 294 I HN 0.062 nan 8.210 nan 0.000 0.417 295 M N 0.290 119.798 119.600 -0.154 0.000 2.175 295 M HA -0.162 4.318 4.480 0.000 0.000 0.264 295 M C 2.549 178.846 176.300 -0.005 0.000 1.063 295 M CA 1.851 57.150 55.300 -0.002 0.000 1.119 295 M CB -0.459 32.209 32.600 0.113 0.000 1.377 295 M HN 0.304 nan 8.290 nan 0.000 0.415 296 A N 0.945 123.750 122.820 -0.024 0.000 1.865 296 A HA -0.194 4.126 4.320 0.000 0.000 0.217 296 A C 2.167 179.705 177.584 -0.076 0.000 1.191 296 A CA 1.757 53.776 52.037 -0.030 0.000 0.623 296 A CB -0.710 18.277 19.000 -0.022 0.000 0.826 296 A HN 0.438 nan 8.150 nan 0.000 0.444 297 R N -0.206 120.231 120.500 -0.104 0.000 2.083 297 R HA -0.130 4.210 4.340 0.000 0.000 0.237 297 R C 1.865 178.067 176.300 -0.164 0.000 1.137 297 R CA 1.722 57.749 56.100 -0.122 0.000 0.951 297 R CB -0.376 29.844 30.300 -0.133 0.000 0.851 297 R HN 0.491 nan 8.270 nan 0.000 0.434 298 K N -0.394 119.872 120.400 -0.223 0.000 2.525 298 K HA 0.049 4.369 4.320 0.000 0.000 0.192 298 K C 0.884 177.169 176.600 -0.526 0.000 1.029 298 K CA 0.550 56.620 56.287 -0.361 0.000 1.029 298 K CB 0.428 32.711 32.500 -0.362 0.000 0.814 298 K HN 0.453 nan 8.250 nan 0.000 0.503 299 G N 0.895 109.510 108.800 -0.308 0.000 2.136 299 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 299 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 299 G C -0.502 174.299 174.900 -0.166 0.000 0.989 299 G CA -0.213 44.751 45.100 -0.226 0.000 0.682 299 G HN 0.202 nan 8.290 nan 0.000 0.522 300 Y N -0.331 119.980 120.300 0.018 0.000 2.316 300 Y HA 0.556 5.106 4.550 -0.000 0.000 0.331 300 Y C 1.501 177.461 175.900 0.099 0.000 1.083 300 Y CA -0.527 57.625 58.100 0.087 0.000 1.206 300 Y CB 1.125 39.640 38.460 0.091 0.000 1.195 300 Y HN 0.138 nan 8.280 nan 0.000 0.497 301 R N 0.682 121.357 120.500 0.292 0.000 2.307 301 R HA 0.127 4.467 4.340 0.000 0.000 0.200 301 R C -0.474 175.944 176.300 0.197 0.000 0.893 301 R CA 0.655 56.870 56.100 0.193 0.000 1.042 301 R CB 0.483 30.864 30.300 0.135 0.000 1.059 301 R HN 0.816 nan 8.270 nan 0.000 0.530 302 T N -2.944 111.757 114.554 0.244 0.000 2.923 302 T HA 0.245 4.595 4.350 0.000 0.000 0.311 302 T C 0.766 175.577 174.700 0.185 0.000 1.183 302 T CA -0.981 61.224 62.100 0.176 0.000 1.020 302 T CB 1.502 70.432 68.868 0.104 0.000 1.165 302 T HN -0.205 nan 8.240 nan 0.000 0.482 303 L N 1.011 122.258 121.223 0.041 0.000 2.131 303 L HA -0.015 4.325 4.340 0.000 0.000 0.210 303 L C 2.524 179.061 176.870 -0.555 0.000 1.092 303 L CA 1.754 56.387 54.840 -0.345 0.000 0.759 303 L CB -1.535 40.320 42.059 -0.339 0.000 0.903 303 L HN 0.847 nan 8.230 nan 0.000 0.435 304 E N 0.033 120.093 120.200 -0.233 0.000 2.160 304 E HA -0.236 4.114 4.350 0.000 0.000 0.195 304 E C 1.953 178.469 176.600 -0.140 0.000 0.991 304 E CA 0.973 57.268 56.400 -0.174 0.000 0.810 304 E CB -0.026 29.640 29.700 -0.056 0.000 0.742 304 E HN 0.566 nan 8.360 nan 0.000 0.466 305 E N -0.201 119.971 120.200 -0.046 0.000 2.153 305 E HA -0.167 4.183 4.350 0.000 0.000 0.194 305 E C 1.354 177.946 176.600 -0.014 0.000 0.988 305 E CA 1.197 57.645 56.400 0.081 0.000 0.811 305 E CB -0.006 29.882 29.700 0.314 0.000 0.746 305 E HN 0.409 nan 8.360 nan 0.000 0.466 306 F N -1.116 118.579 119.950 -0.424 0.000 2.746 306 F HA 0.349 4.876 4.527 0.000 0.000 0.320 306 F C 0.473 176.053 175.800 -0.366 0.000 1.097 306 F CA -0.781 56.904 58.000 -0.526 0.000 1.195 306 F CB -0.133 38.236 39.000 -1.051 0.000 1.056 306 F HN -0.342 nan 8.300 nan 0.000 0.562 307 R N 1.754 121.832 120.500 -0.704 0.000 2.421 307 R HA 0.363 4.703 4.340 0.000 0.000 0.305 307 R C 1.316 177.381 176.300 -0.392 0.000 1.039 307 R CA 1.164 56.898 56.100 -0.611 0.000 1.003 307 R CB -0.010 29.985 30.300 -0.510 0.000 0.959 307 R HN 0.705 nan 8.270 nan 0.000 0.427 308 G N 4.264 112.736 108.800 -0.548 0.000 2.175 308 G HA2 -0.290 3.670 3.960 0.000 0.000 0.265 308 G HA3 -0.290 3.670 3.960 0.000 0.000 0.265 308 G C 0.522 175.359 174.900 -0.104 0.000 0.979 308 G CA 0.276 45.076 45.100 -0.500 0.000 0.663 308 G HN 0.616 nan 8.290 nan 0.000 0.533 309 R N -0.048 120.381 120.500 -0.118 0.000 2.363 309 R HA 0.240 4.580 4.340 0.000 0.000 0.236 309 R C 1.127 177.420 176.300 -0.011 0.000 0.966 309 R CA 0.127 56.216 56.100 -0.018 0.000 1.100 309 R CB -0.694 29.619 30.300 0.020 0.000 1.125 309 R HN 0.655 nan 8.270 nan 0.000 0.514 310 V N 2.645 122.524 119.914 -0.058 0.000 2.475 310 V HA -0.067 4.053 4.120 0.000 0.000 0.292 310 V C 0.098 176.193 176.094 0.000 0.000 1.003 310 V CA -0.018 62.256 62.300 -0.042 0.000 1.120 310 V CB -0.053 31.725 31.823 -0.074 0.000 0.937 310 V HN 0.237 nan 8.190 nan 0.000 0.476 311 K N 5.412 125.826 120.400 0.023 0.000 2.298 311 K HA 0.406 4.726 4.320 0.000 0.000 0.280 311 K C 0.389 177.002 176.600 0.021 0.000 1.032 311 K CA 0.028 56.334 56.287 0.032 0.000 0.958 311 K CB 0.878 33.407 32.500 0.047 0.000 0.978 311 K HN 0.881 nan 8.250 nan 0.000 0.472 312 T N -0.620 113.946 114.554 0.019 0.000 2.948 312 T HA 0.547 4.897 4.350 0.000 0.000 0.285 312 T C 0.529 175.239 174.700 0.017 0.000 1.019 312 T CA -0.958 61.150 62.100 0.014 0.000 1.013 312 T CB 0.763 69.636 68.868 0.009 0.000 1.117 312 T HN 0.351 nan 8.240 nan 0.000 0.533 313 I N 0.000 120.579 120.570 0.015 0.000 2.984 313 I HA 0.000 4.170 4.170 0.000 0.000 0.288 313 I CA 0.000 61.309 61.300 0.016 0.000 1.566 313 I CB 0.000 38.009 38.000 0.015 0.000 1.214 313 I HN 0.000 nan 8.210 nan 0.000 0.494