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 2vhi_1_H DATA FIRST_RESID 8 DATA SEQUENCE NLNDCLEKHL PPDELKEVKR ILYGVEEDQT LELPTSAKDI AEQNGFDIKG DATA SEQUENCE YRFTAREEQT RKRRIVRVGA IQNSIVIPTT APIEKQREAI WNKVKTMIKA DATA SEQUENCE AAEAGCNIVC TQEAWTMPFA XXXXXXXXXC EFAEEAENGP TTKMLAELAK DATA SEQUENCE AYNMVIIHSI LERDMEHGET IWNTAVVISN SGRYLGKHRK NHIPXXXXXX DATA SEQUENCE XXXXXMEGNT GHPVFETEFG KLAVNICYGR HHPQNWMMFG LNGAEIVFNP DATA SEQUENCE SATIGRLSEP LWSIEARNAA IANSYFTVPI NRVGTEQXXX XXXXXXXXXX DATA SEQUENCE XXXXGPFYGS SYVAAPDGSR TPSLSRDKDG LLVVELDLNL CRQVKDFWGF DATA SEQUENCE RMTQRVPLYA ESFKKASEHG FKPQIIKET 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.568 175.510 0.097 0.000 1.280 8 N CA 0.000 53.108 53.050 0.097 0.000 0.885 8 N CB 0.000 38.542 38.487 0.092 0.000 1.341 9 L N 3.570 124.857 121.223 0.106 0.000 2.043 9 L HA -0.048 4.291 4.340 -0.000 0.000 0.212 9 L C 1.690 178.640 176.870 0.133 0.000 1.075 9 L CA 2.036 56.941 54.840 0.108 0.000 0.752 9 L CB -0.570 41.547 42.059 0.097 0.000 0.891 9 L HN 0.721 nan 8.230 nan 0.000 0.432 10 N N -0.301 118.488 118.700 0.148 0.000 2.084 10 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 10 N C 1.613 177.156 175.510 0.055 0.000 1.030 10 N CA 1.649 54.757 53.050 0.097 0.000 0.849 10 N CB -0.268 38.217 38.487 -0.002 0.000 1.012 10 N HN 0.425 nan 8.380 nan 0.000 0.423 11 D N -0.560 119.875 120.400 0.058 0.000 2.144 11 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 11 D C 1.962 178.289 176.300 0.045 0.000 0.984 11 D CA 0.763 54.788 54.000 0.042 0.000 0.834 11 D CB -0.438 40.390 40.800 0.045 0.000 0.955 11 D HN 0.358 nan 8.370 nan 0.000 0.465 12 C N 0.389 119.737 119.300 0.081 0.000 2.450 12 C HA 0.016 4.476 4.460 -0.000 0.000 0.279 12 C C 2.764 177.851 174.990 0.161 0.000 1.335 12 C CA 0.116 59.211 59.018 0.129 0.000 1.749 12 C CB -1.215 26.612 27.740 0.145 0.000 1.963 12 C HN 0.263 nan 8.230 nan 0.000 0.501 13 L N 1.018 122.313 121.223 0.119 0.000 2.156 13 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 13 L C 2.701 179.618 176.870 0.079 0.000 1.095 13 L CA 1.916 56.824 54.840 0.113 0.000 0.770 13 L CB -0.602 41.525 42.059 0.114 0.000 0.914 13 L HN 0.581 nan 8.230 nan 0.000 0.439 14 E N 0.121 120.346 120.200 0.042 0.000 2.478 14 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 14 E C 1.776 178.362 176.600 -0.023 0.000 1.045 14 E CA 0.341 56.747 56.400 0.010 0.000 0.868 14 E CB 0.010 29.708 29.700 -0.004 0.000 0.885 14 E HN 0.293 nan 8.360 nan 0.000 0.505 15 K N -0.037 120.329 120.400 -0.057 0.000 2.358 15 K HA 0.085 4.405 4.320 -0.000 0.000 0.197 15 K C 0.284 176.653 176.600 -0.385 0.000 1.025 15 K CA 0.237 56.399 56.287 -0.208 0.000 1.104 15 K CB 0.255 32.601 32.500 -0.256 0.000 0.855 15 K HN 0.204 nan 8.250 nan 0.000 0.531 16 H N -1.441 117.638 119.070 0.015 0.000 3.787 16 H HA 0.288 4.844 4.556 -0.000 0.000 0.262 16 H C -1.020 174.317 175.328 0.014 0.000 1.181 16 H CA -0.390 55.667 56.048 0.014 0.000 1.159 16 H CB 1.036 30.808 29.762 0.015 0.000 1.563 16 H HN -0.055 nan 8.280 nan 0.000 0.699 17 L N 2.983 124.268 121.223 0.104 0.000 2.346 17 L HA 0.422 4.762 4.340 -0.000 0.000 0.276 17 L C -2.202 174.692 176.870 0.041 0.000 1.006 17 L CA -2.179 52.704 54.840 0.070 0.000 0.817 17 L CB 1.744 43.842 42.059 0.065 0.000 1.272 17 L HN -0.049 nan 8.230 nan 0.000 0.421 18 P HA 0.062 nan 4.420 nan 0.000 0.265 18 P C -2.263 175.048 177.300 0.020 0.000 1.193 18 P CA -1.078 62.036 63.100 0.023 0.000 0.765 18 P CB 0.281 31.994 31.700 0.022 0.000 0.823 19 P HA -0.200 nan 4.420 nan 0.000 0.218 19 P C 0.611 177.919 177.300 0.013 0.000 1.148 19 P CA 1.571 64.678 63.100 0.011 0.000 0.822 19 P CB -0.052 31.652 31.700 0.006 0.000 0.784 20 D N -0.237 120.171 120.400 0.014 0.000 2.234 20 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 20 D C 1.837 178.148 176.300 0.019 0.000 0.962 20 D CA 0.782 54.791 54.000 0.015 0.000 0.855 20 D CB -0.826 39.981 40.800 0.012 0.000 0.951 20 D HN 0.257 nan 8.370 nan 0.000 0.500 21 E N -0.084 120.129 120.200 0.021 0.000 2.076 21 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 21 E C 2.025 178.644 176.600 0.032 0.000 0.979 21 E CA 0.171 56.586 56.400 0.026 0.000 0.807 21 E CB -0.118 29.597 29.700 0.026 0.000 0.761 21 E HN 0.222 nan 8.360 nan 0.000 0.454 22 L N 1.969 123.212 121.223 0.033 0.000 2.043 22 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 22 L C 2.226 179.119 176.870 0.037 0.000 1.075 22 L CA 1.937 56.799 54.840 0.037 0.000 0.752 22 L CB -0.205 41.871 42.059 0.028 0.000 0.891 22 L HN -0.105 nan 8.230 nan 0.000 0.432 23 K N -0.781 119.636 120.400 0.029 0.000 2.152 23 K HA -0.242 4.077 4.320 -0.000 0.000 0.206 23 K C 2.087 178.710 176.600 0.039 0.000 1.048 23 K CA 1.676 57.980 56.287 0.029 0.000 0.933 23 K CB -0.019 32.493 32.500 0.021 0.000 0.721 23 K HN 0.443 nan 8.250 nan 0.000 0.447 24 E N -0.638 119.584 120.200 0.038 0.000 2.122 24 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 24 E C 1.667 178.296 176.600 0.048 0.000 0.977 24 E CA 0.536 56.959 56.400 0.039 0.000 0.820 24 E CB 0.188 29.906 29.700 0.030 0.000 0.770 24 E HN 0.028 nan 8.360 nan 0.000 0.462 25 V N 1.359 121.305 119.914 0.053 0.000 2.343 25 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 25 V C 2.108 178.265 176.094 0.104 0.000 1.051 25 V CA 1.749 64.087 62.300 0.064 0.000 1.036 25 V CB -0.355 31.506 31.823 0.065 0.000 0.654 25 V HN 0.227 nan 8.190 nan 0.000 0.451 26 K N -0.329 120.147 120.400 0.126 0.000 2.148 26 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 26 K C 2.242 178.955 176.600 0.188 0.000 1.050 26 K CA 0.853 57.266 56.287 0.209 0.000 0.942 26 K CB -0.291 32.268 32.500 0.099 0.000 0.724 26 K HN 0.335 nan 8.250 nan 0.000 0.446 27 R N 0.780 121.346 120.500 0.109 0.000 2.115 27 R HA 0.019 4.358 4.340 -0.000 0.000 0.230 27 R C 2.175 178.522 176.300 0.078 0.000 1.111 27 R CA 0.767 56.922 56.100 0.092 0.000 0.976 27 R CB -0.012 30.327 30.300 0.065 0.000 0.870 27 R HN 0.107 nan 8.270 nan 0.000 0.445 28 I N 0.148 120.753 120.570 0.059 0.000 2.400 28 I HA -0.203 3.966 4.170 -0.000 0.000 0.248 28 I C 2.003 178.110 176.117 -0.017 0.000 1.109 28 I CA 0.645 61.959 61.300 0.023 0.000 1.425 28 I CB 0.107 38.115 38.000 0.015 0.000 1.094 28 I HN 0.154 nan 8.210 nan 0.000 0.425 29 L N -0.824 120.384 121.223 -0.025 0.000 2.034 29 L HA -0.064 4.276 4.340 -0.000 0.000 0.203 29 L C 0.913 177.591 176.870 -0.321 0.000 1.074 29 L CA 1.068 55.788 54.840 -0.200 0.000 0.748 29 L CB -0.572 41.329 42.059 -0.264 0.000 0.905 29 L HN 0.093 nan 8.230 nan 0.000 0.439 30 Y N -0.965 119.316 120.300 -0.033 0.000 2.453 30 Y HA 0.320 4.870 4.550 -0.000 0.000 0.344 30 Y C 1.496 177.403 175.900 0.011 0.000 1.323 30 Y CA -0.220 57.866 58.100 -0.023 0.000 1.526 30 Y CB -0.004 38.444 38.460 -0.021 0.000 1.603 30 Y HN -0.147 nan 8.280 nan 0.000 0.563 31 G N -0.740 108.196 108.800 0.226 0.000 2.603 31 G HA2 0.258 4.218 3.960 -0.000 0.000 0.214 31 G HA3 0.258 4.218 3.960 -0.000 0.000 0.214 31 G C 0.006 174.994 174.900 0.146 0.000 1.140 31 G CA 0.735 45.929 45.100 0.156 0.000 0.800 31 G HN 0.376 nan 8.290 nan 0.000 0.533 32 V N -2.729 117.276 119.914 0.151 0.000 3.182 32 V HA 0.703 4.823 4.120 -0.000 0.000 0.311 32 V C 0.630 176.774 176.094 0.082 0.000 1.221 32 V CA -0.771 61.594 62.300 0.107 0.000 1.060 32 V CB 1.588 33.471 31.823 0.100 0.000 1.164 32 V HN -0.023 nan 8.190 nan 0.000 0.466 33 E N 0.528 120.761 120.200 0.054 0.000 2.201 33 E HA 0.181 4.531 4.350 -0.000 0.000 0.193 33 E C -0.281 176.330 176.600 0.018 0.000 0.957 33 E CA 0.697 57.121 56.400 0.040 0.000 0.858 33 E CB -0.048 29.672 29.700 0.032 0.000 0.816 33 E HN 0.916 nan 8.360 nan 0.000 0.475 34 E N 0.602 120.808 120.200 0.009 0.000 2.290 34 E HA 0.311 4.661 4.350 -0.000 0.000 0.274 34 E C -1.205 175.387 176.600 -0.014 0.000 0.889 34 E CA -0.918 55.477 56.400 -0.009 0.000 0.760 34 E CB 0.551 30.250 29.700 -0.002 0.000 1.206 34 E HN -0.264 nan 8.360 nan 0.000 0.419 35 D N 2.298 122.676 120.400 -0.036 0.000 2.648 35 D HA -0.090 4.550 4.640 -0.000 0.000 0.229 35 D C -0.308 176.011 176.300 0.031 0.000 1.119 35 D CA 0.722 54.717 54.000 -0.008 0.000 0.850 35 D CB 0.439 41.267 40.800 0.046 0.000 1.169 35 D HN 0.421 nan 8.370 nan 0.000 0.489 36 Q N 1.584 121.406 119.800 0.037 0.000 2.681 36 Q HA 0.128 4.468 4.340 -0.000 0.000 0.222 36 Q C -0.167 175.851 176.000 0.030 0.000 1.258 36 Q CA -0.252 55.558 55.803 0.011 0.000 1.014 36 Q CB 0.296 29.018 28.738 -0.026 0.000 1.384 36 Q HN 0.342 nan 8.270 nan 0.000 0.570 37 T N 1.558 116.113 114.554 0.001 0.000 2.937 37 T HA 0.103 4.453 4.350 -0.000 0.000 0.316 37 T C -0.037 174.572 174.700 -0.152 0.000 1.079 37 T CA 0.063 62.089 62.100 -0.123 0.000 1.131 37 T CB 0.632 69.429 68.868 -0.118 0.000 1.000 37 T HN 0.397 nan 8.240 nan 0.000 0.549 38 L N 2.086 123.164 121.223 -0.242 0.000 2.333 38 L HA 0.436 4.776 4.340 -0.000 0.000 0.280 38 L C -0.077 176.689 176.870 -0.174 0.000 1.004 38 L CA -0.886 53.849 54.840 -0.175 0.000 0.820 38 L CB 1.996 43.956 42.059 -0.166 0.000 1.247 38 L HN 0.630 nan 8.230 nan 0.000 0.416 39 E N 3.562 123.690 120.200 -0.122 0.000 2.259 39 E HA 0.358 4.708 4.350 -0.000 0.000 0.281 39 E C -1.147 175.393 176.600 -0.101 0.000 1.037 39 E CA -0.052 56.283 56.400 -0.108 0.000 0.854 39 E CB 0.877 30.528 29.700 -0.082 0.000 1.051 39 E HN 0.379 nan 8.360 nan 0.000 0.409 40 L N 6.619 127.780 121.223 -0.104 0.000 2.295 40 L HA 0.455 4.795 4.340 -0.000 0.000 0.285 40 L C -1.933 174.890 176.870 -0.077 0.000 1.035 40 L CA -2.372 52.412 54.840 -0.093 0.000 0.806 40 L CB 1.315 43.314 42.059 -0.100 0.000 1.214 40 L HN 0.488 nan 8.230 nan 0.000 0.426 41 P HA -0.120 nan 4.420 nan 0.000 0.263 41 P C 0.777 178.041 177.300 -0.060 0.000 1.162 41 P CA 0.450 63.514 63.100 -0.060 0.000 0.758 41 P CB 0.610 32.274 31.700 -0.059 0.000 0.773 42 T N 1.158 115.680 114.554 -0.053 0.000 2.821 42 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 42 T C 1.797 176.465 174.700 -0.053 0.000 1.046 42 T CA 1.953 64.022 62.100 -0.053 0.000 1.139 42 T CB -0.499 68.343 68.868 -0.044 0.000 0.871 42 T HN 0.538 nan 8.240 nan 0.000 0.454 43 S N 1.258 116.930 115.700 -0.047 0.000 2.383 43 S HA 0.004 4.474 4.470 -0.000 0.000 0.229 43 S C 2.388 176.958 174.600 -0.051 0.000 1.030 43 S CA 1.125 59.299 58.200 -0.043 0.000 1.002 43 S CB -0.815 62.363 63.200 -0.036 0.000 0.829 43 S HN 0.623 nan 8.310 nan 0.000 0.467 44 A N 2.603 125.388 122.820 -0.059 0.000 1.841 44 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 44 A C 2.245 179.778 177.584 -0.085 0.000 1.195 44 A CA 1.427 53.427 52.037 -0.061 0.000 0.611 44 A CB -0.642 18.320 19.000 -0.062 0.000 0.835 44 A HN 0.519 nan 8.150 nan 0.000 0.443 45 K N -0.356 119.987 120.400 -0.095 0.000 2.211 45 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 45 K C 1.362 177.876 176.600 -0.142 0.000 1.047 45 K CA 1.380 57.591 56.287 -0.126 0.000 0.935 45 K CB -0.217 32.220 32.500 -0.104 0.000 0.728 45 K HN 0.436 nan 8.250 nan 0.000 0.452 46 D N 0.948 121.285 120.400 -0.105 0.000 2.097 46 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 46 D C 1.903 178.138 176.300 -0.108 0.000 0.984 46 D CA 0.939 54.884 54.000 -0.092 0.000 0.826 46 D CB -0.157 40.608 40.800 -0.058 0.000 0.973 46 D HN 0.132 nan 8.370 nan 0.000 0.460 47 I N 1.320 121.834 120.570 -0.093 0.000 2.151 47 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 47 I C 2.492 178.486 176.117 -0.205 0.000 1.080 47 I CA 1.295 62.557 61.300 -0.063 0.000 1.339 47 I CB -0.205 37.806 38.000 0.018 0.000 1.039 47 I HN -0.071 nan 8.210 nan 0.000 0.409 48 A N 0.265 122.799 122.820 -0.477 0.000 1.877 48 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 48 A C 2.202 179.376 177.584 -0.683 0.000 1.186 48 A CA 2.077 53.381 52.037 -1.223 0.000 0.620 48 A CB -0.685 17.654 19.000 -1.101 0.000 0.822 48 A HN 0.448 nan 8.150 nan 0.000 0.443 49 E N 0.032 120.017 120.200 -0.359 0.000 2.048 49 E HA -0.290 4.060 4.350 -0.000 0.000 0.202 49 E C 2.144 178.661 176.600 -0.137 0.000 1.021 49 E CA 2.311 58.591 56.400 -0.201 0.000 0.825 49 E CB -0.339 29.280 29.700 -0.134 0.000 0.756 49 E HN 0.735 nan 8.360 nan 0.000 0.454 50 Q N -0.262 119.473 119.800 -0.108 0.000 2.079 50 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 50 Q C 1.698 177.696 176.000 -0.004 0.000 0.974 50 Q CA 1.599 57.377 55.803 -0.042 0.000 0.840 50 Q CB -0.130 28.595 28.738 -0.021 0.000 0.898 50 Q HN 0.431 nan 8.270 nan 0.000 0.430 51 N N -0.536 118.170 118.700 0.009 0.000 2.461 51 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 51 N C 0.321 175.935 175.510 0.173 0.000 1.134 51 N CA 0.283 53.419 53.050 0.143 0.000 0.878 51 N CB 0.506 39.199 38.487 0.343 0.000 0.972 51 N HN 0.318 nan 8.380 nan 0.000 0.456 52 G N 1.794 110.616 108.800 0.037 0.000 2.198 52 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 52 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 52 G C -0.220 174.768 174.900 0.146 0.000 1.042 52 G CA 0.299 45.433 45.100 0.057 0.000 0.791 52 G HN 0.485 nan 8.290 nan 0.000 0.502 53 F N -1.127 118.837 119.950 0.024 0.000 2.546 53 F HA 0.782 5.309 4.527 -0.000 0.000 0.320 53 F C -0.194 175.620 175.800 0.024 0.000 1.076 53 F CA -2.303 55.713 58.000 0.028 0.000 0.928 53 F CB 1.205 40.222 39.000 0.028 0.000 1.189 53 F HN -0.075 nan 8.300 nan 0.000 0.465 54 D N 2.494 123.014 120.400 0.201 0.000 2.443 54 D HA 0.262 4.902 4.640 -0.000 0.000 0.239 54 D C -0.643 175.745 176.300 0.148 0.000 1.136 54 D CA 0.651 54.718 54.000 0.112 0.000 0.879 54 D CB 1.354 42.239 40.800 0.142 0.000 1.195 54 D HN 0.752 nan 8.370 nan 0.000 0.443 55 I N 1.618 122.207 120.570 0.031 0.000 2.500 55 I HA 0.264 4.434 4.170 -0.000 0.000 0.286 55 I C -1.154 174.964 176.117 0.001 0.000 1.063 55 I CA -0.643 60.683 61.300 0.044 0.000 1.062 55 I CB 0.835 38.819 38.000 -0.026 0.000 1.223 55 I HN 0.068 nan 8.210 nan 0.000 0.435 56 K N 4.523 124.939 120.400 0.027 0.000 2.378 56 K HA 0.728 5.048 4.320 -0.000 0.000 0.252 56 K C -0.586 175.912 176.600 -0.169 0.000 0.931 56 K CA -0.535 55.711 56.287 -0.068 0.000 0.794 56 K CB 2.241 34.808 32.500 0.112 0.000 1.181 56 K HN 0.646 nan 8.250 nan 0.000 0.425 57 G N 2.289 110.816 108.800 -0.455 0.000 2.416 57 G HA2 0.583 4.542 3.960 -0.000 0.000 0.324 57 G HA3 0.583 4.542 3.960 -0.000 0.000 0.324 57 G C -1.535 172.882 174.900 -0.805 0.000 1.194 57 G CA -0.240 44.609 45.100 -0.418 0.000 0.922 57 G HN 0.424 nan 8.290 nan 0.000 0.467 58 Y N 0.097 120.335 120.300 -0.104 0.000 2.609 58 Y HA 0.713 5.263 4.550 -0.000 0.000 0.342 58 Y C 0.279 176.015 175.900 -0.274 0.000 1.058 58 Y CA -1.138 56.845 58.100 -0.195 0.000 1.055 58 Y CB 2.580 40.904 38.460 -0.227 0.000 1.292 58 Y HN 0.550 nan 8.280 nan 0.000 0.476 59 R N 1.254 121.624 120.500 -0.216 0.000 2.628 59 R HA 0.629 4.969 4.340 -0.000 0.000 0.288 59 R C -2.252 173.800 176.300 -0.413 0.000 0.980 59 R CA -0.579 55.380 56.100 -0.236 0.000 0.891 59 R CB 1.223 31.464 30.300 -0.098 0.000 1.188 59 R HN 0.666 nan 8.270 nan 0.000 0.450 60 F N 1.029 121.053 119.950 0.124 0.000 2.495 60 F HA 0.412 4.939 4.527 -0.000 0.000 0.327 60 F C 0.634 176.516 175.800 0.137 0.000 1.103 60 F CA -0.703 57.397 58.000 0.168 0.000 0.949 60 F CB 2.509 41.692 39.000 0.306 0.000 1.142 60 F HN 0.320 nan 8.300 nan 0.000 0.457 61 T N 1.584 116.333 114.554 0.326 0.000 2.924 61 T HA 0.866 5.216 4.350 -0.000 0.000 0.291 61 T C -0.859 173.953 174.700 0.187 0.000 1.045 61 T CA -0.429 61.791 62.100 0.199 0.000 1.015 61 T CB 1.374 70.314 68.868 0.121 0.000 1.103 61 T HN 0.780 nan 8.240 nan 0.000 0.496 62 A N 2.483 125.385 122.820 0.136 0.000 2.387 62 A HA 0.821 5.141 4.320 -0.000 0.000 0.298 62 A C -0.199 177.419 177.584 0.057 0.000 1.165 62 A CA -0.925 51.173 52.037 0.103 0.000 0.814 62 A CB 1.197 20.267 19.000 0.118 0.000 1.357 62 A HN 0.937 nan 8.150 nan 0.000 0.443 63 R N 0.442 120.959 120.500 0.030 0.000 2.582 63 R HA 0.232 4.572 4.340 -0.000 0.000 0.271 63 R C -0.270 176.040 176.300 0.017 0.000 1.078 63 R CA -0.067 56.037 56.100 0.007 0.000 1.127 63 R CB 0.472 30.758 30.300 -0.024 0.000 1.038 63 R HN 0.759 nan 8.270 nan 0.000 0.500 64 E N 2.191 122.397 120.200 0.010 0.000 2.366 64 E HA -0.005 4.345 4.350 -0.000 0.000 0.266 64 E C -1.083 175.523 176.600 0.010 0.000 1.015 64 E CA 0.307 56.715 56.400 0.013 0.000 0.906 64 E CB 0.693 30.397 29.700 0.007 0.000 0.979 64 E HN 0.492 nan 8.360 nan 0.000 0.443 65 E N 3.296 123.506 120.200 0.017 0.000 2.207 65 E HA 0.128 4.478 4.350 -0.000 0.000 0.270 65 E C 0.312 176.920 176.600 0.014 0.000 0.927 65 E CA -0.644 55.765 56.400 0.015 0.000 0.799 65 E CB 1.587 31.300 29.700 0.022 0.000 1.172 65 E HN 0.608 nan 8.360 nan 0.000 0.404 66 Q N 0.142 119.948 119.800 0.011 0.000 2.062 66 Q HA -0.088 4.252 4.340 -0.000 0.000 0.196 66 Q C 1.654 177.661 176.000 0.013 0.000 0.967 66 Q CA 1.749 57.558 55.803 0.010 0.000 0.832 66 Q CB 0.144 28.886 28.738 0.007 0.000 0.899 66 Q HN 0.622 nan 8.270 nan 0.000 0.442 67 T N -2.321 112.242 114.554 0.015 0.000 3.122 67 T HA 0.273 4.623 4.350 -0.000 0.000 0.250 67 T C 0.371 175.083 174.700 0.020 0.000 1.067 67 T CA -0.183 61.926 62.100 0.016 0.000 0.966 67 T CB 0.299 69.176 68.868 0.016 0.000 1.002 67 T HN -0.062 nan 8.240 nan 0.000 0.542 68 R N 0.830 121.344 120.500 0.023 0.000 2.548 68 R HA 0.469 4.809 4.340 -0.000 0.000 0.280 68 R C -1.345 174.973 176.300 0.031 0.000 1.061 68 R CA -0.735 55.382 56.100 0.029 0.000 0.915 68 R CB 1.540 31.861 30.300 0.035 0.000 1.210 68 R HN 0.167 nan 8.270 nan 0.000 0.442 69 K N 2.410 122.829 120.400 0.032 0.000 2.202 69 K HA 0.288 4.608 4.320 -0.000 0.000 0.264 69 K C -0.293 176.332 176.600 0.042 0.000 1.010 69 K CA -0.559 55.748 56.287 0.034 0.000 0.940 69 K CB 0.575 33.094 32.500 0.032 0.000 0.983 69 K HN 0.331 nan 8.250 nan 0.000 0.475 70 R N 1.705 122.230 120.500 0.042 0.000 2.538 70 R HA -0.011 4.329 4.340 -0.000 0.000 0.282 70 R C -0.122 176.212 176.300 0.057 0.000 1.009 70 R CA 0.252 56.382 56.100 0.051 0.000 1.063 70 R CB 0.169 30.496 30.300 0.046 0.000 0.945 70 R HN 0.404 nan 8.270 nan 0.000 0.414 71 R N 3.735 124.276 120.500 0.069 0.000 3.436 71 R HA 0.235 4.575 4.340 -0.000 0.000 0.247 71 R C -0.133 176.208 176.300 0.069 0.000 1.434 71 R CA -0.255 55.891 56.100 0.076 0.000 1.543 71 R CB 0.147 30.498 30.300 0.085 0.000 1.289 71 R HN 0.471 nan 8.270 nan 0.000 0.664 72 I N 1.785 122.387 120.570 0.054 0.000 2.496 72 I HA 0.108 4.278 4.170 -0.000 0.000 0.285 72 I C 0.024 176.147 176.117 0.010 0.000 1.080 72 I CA -0.075 61.242 61.300 0.029 0.000 1.404 72 I CB 1.203 39.215 38.000 0.020 0.000 1.403 72 I HN 0.065 nan 8.210 nan 0.000 0.539 73 V N 7.416 127.314 119.914 -0.027 0.000 2.888 73 V HA 0.465 4.585 4.120 -0.000 0.000 0.309 73 V C -0.462 175.574 176.094 -0.096 0.000 1.114 73 V CA -0.743 61.519 62.300 -0.065 0.000 0.940 73 V CB 2.683 34.499 31.823 -0.012 0.000 1.021 73 V HN 0.629 nan 8.190 nan 0.000 0.426 74 R N 2.506 122.928 120.500 -0.130 0.000 2.343 74 R HA 0.694 5.034 4.340 -0.000 0.000 0.320 74 R C -0.934 175.320 176.300 -0.078 0.000 0.956 74 R CA -0.449 55.590 56.100 -0.100 0.000 0.836 74 R CB 2.029 32.261 30.300 -0.114 0.000 1.151 74 R HN 0.589 nan 8.270 nan 0.000 0.450 75 V N -0.381 119.524 119.914 -0.015 0.000 2.715 75 V HA 0.901 5.021 4.120 -0.000 0.000 0.310 75 V C -0.119 176.006 176.094 0.052 0.000 1.054 75 V CA -0.575 61.757 62.300 0.053 0.000 0.928 75 V CB 1.985 33.922 31.823 0.191 0.000 1.007 75 V HN 0.790 nan 8.190 nan 0.000 0.437 76 G N 3.323 112.144 108.800 0.034 0.000 2.660 76 G HA2 0.730 4.690 3.960 -0.000 0.000 0.305 76 G HA3 0.730 4.690 3.960 -0.000 0.000 0.305 76 G C -0.269 174.642 174.900 0.018 0.000 1.329 76 G CA -0.145 44.964 45.100 0.014 0.000 1.000 76 G HN 1.536 nan 8.290 nan 0.000 0.514 77 A N 3.083 125.946 122.820 0.071 0.000 2.328 77 A HA 0.747 5.067 4.320 -0.000 0.000 0.284 77 A C 0.043 177.641 177.584 0.022 0.000 1.160 77 A CA -0.450 51.628 52.037 0.068 0.000 0.818 77 A CB 0.304 19.386 19.000 0.137 0.000 1.087 77 A HN 0.705 nan 8.150 nan 0.000 0.504 78 I N 2.862 123.410 120.570 -0.036 0.000 2.382 78 I HA 0.279 4.449 4.170 -0.000 0.000 0.285 78 I C 0.054 176.140 176.117 -0.051 0.000 1.007 78 I CA -0.431 60.823 61.300 -0.078 0.000 1.142 78 I CB 1.397 39.292 38.000 -0.175 0.000 1.289 78 I HN 0.850 nan 8.210 nan 0.000 0.453 79 Q N 7.432 127.224 119.800 -0.013 0.000 2.282 79 Q HA 0.573 4.913 4.340 -0.000 0.000 0.260 79 Q C -1.427 174.561 176.000 -0.020 0.000 0.964 79 Q CA -0.745 55.055 55.803 -0.004 0.000 0.880 79 Q CB 2.332 31.094 28.738 0.041 0.000 1.286 79 Q HN 0.766 nan 8.270 nan 0.000 0.445 80 N N 0.813 119.497 118.700 -0.026 0.000 2.902 80 N HA 0.406 5.146 4.740 -0.000 0.000 0.268 80 N C -1.318 174.181 175.510 -0.018 0.000 1.450 80 N CA -0.582 52.460 53.050 -0.014 0.000 0.819 80 N CB 1.688 40.168 38.487 -0.011 0.000 1.540 80 N HN 0.717 nan 8.380 nan 0.000 0.545 81 S N -0.524 115.179 115.700 0.004 0.000 2.648 81 S HA 0.610 5.080 4.470 -0.000 0.000 0.305 81 S C 0.647 175.249 174.600 0.005 0.000 1.094 81 S CA -0.982 57.216 58.200 -0.004 0.000 0.983 81 S CB 0.868 64.088 63.200 0.034 0.000 1.101 81 S HN 0.690 nan 8.310 nan 0.000 0.514 82 I N -0.236 120.327 120.570 -0.012 0.000 2.993 82 I HA 0.315 4.484 4.170 -0.000 0.000 0.286 82 I C 1.044 177.177 176.117 0.027 0.000 1.215 82 I CA -0.596 60.704 61.300 -0.000 0.000 1.393 82 I CB 0.502 38.492 38.000 -0.017 0.000 1.371 82 I HN 0.517 nan 8.210 nan 0.000 0.602 83 V N 6.213 126.146 119.914 0.032 0.000 2.868 83 V HA 0.274 4.394 4.120 -0.000 0.000 0.227 83 V C 0.825 176.942 176.094 0.037 0.000 1.136 83 V CA 0.535 62.859 62.300 0.041 0.000 1.206 83 V CB 0.369 32.221 31.823 0.048 0.000 0.997 83 V HN 0.758 nan 8.190 nan 0.000 0.505 84 I N 1.177 121.766 120.570 0.033 0.000 2.440 84 I HA 0.538 4.708 4.170 -0.000 0.000 0.294 84 I C -2.240 173.896 176.117 0.032 0.000 0.995 84 I CA -2.323 58.994 61.300 0.029 0.000 1.306 84 I CB 0.906 38.918 38.000 0.021 0.000 1.407 84 I HN 0.195 nan 8.210 nan 0.000 0.501 85 P HA -0.068 nan 4.420 nan 0.000 0.264 85 P C 0.939 178.262 177.300 0.038 0.000 1.179 85 P CA 0.167 63.287 63.100 0.033 0.000 0.763 85 P CB 0.436 32.152 31.700 0.026 0.000 0.806 86 T N -1.693 112.888 114.554 0.046 0.000 3.052 86 T HA -0.113 4.237 4.350 -0.000 0.000 0.270 86 T C 0.884 175.616 174.700 0.052 0.000 1.147 86 T CA 1.240 63.377 62.100 0.062 0.000 1.089 86 T CB -1.290 67.613 68.868 0.058 0.000 0.875 86 T HN 0.547 nan 8.240 nan 0.000 0.541 87 T N -0.179 114.394 114.554 0.031 0.000 3.629 87 T HA 0.742 5.092 4.350 -0.000 0.000 0.317 87 T C -0.176 174.527 174.700 0.005 0.000 1.690 87 T CA -0.380 61.729 62.100 0.016 0.000 1.276 87 T CB -0.234 68.640 68.868 0.011 0.000 1.205 87 T HN 0.625 nan 8.240 nan 0.000 0.824 88 A N 2.399 125.220 122.820 0.001 0.000 2.589 88 A HA 0.754 5.074 4.320 -0.000 0.000 0.296 88 A C -3.022 174.534 177.584 -0.047 0.000 1.062 88 A CA -1.841 50.186 52.037 -0.017 0.000 0.686 88 A CB 0.942 19.938 19.000 -0.007 0.000 1.282 88 A HN 0.308 nan 8.150 nan 0.000 0.404 89 P HA -0.013 nan 4.420 nan 0.000 0.259 89 P C 1.126 178.325 177.300 -0.168 0.000 1.163 89 P CA 0.361 63.391 63.100 -0.116 0.000 0.760 89 P CB -0.033 31.605 31.700 -0.104 0.000 0.762 90 I N 1.750 122.152 120.570 -0.281 0.000 2.423 90 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 90 I C 1.602 177.443 176.117 -0.460 0.000 1.151 90 I CA 1.495 62.481 61.300 -0.523 0.000 1.421 90 I CB -1.053 36.285 38.000 -1.102 0.000 1.079 90 I HN 0.258 nan 8.210 nan 0.000 0.431 91 E N 0.969 120.959 120.200 -0.350 0.000 2.107 91 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 91 E C 1.944 178.379 176.600 -0.277 0.000 0.982 91 E CA 0.994 57.201 56.400 -0.320 0.000 0.809 91 E CB -0.087 29.460 29.700 -0.254 0.000 0.756 91 E HN 0.465 nan 8.360 nan 0.000 0.459 92 K N 0.731 121.019 120.400 -0.187 0.000 2.228 92 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 92 K C 1.993 178.532 176.600 -0.102 0.000 1.051 92 K CA 0.726 56.935 56.287 -0.130 0.000 0.960 92 K CB 0.082 32.534 32.500 -0.080 0.000 0.743 92 K HN 0.047 nan 8.250 nan 0.000 0.458 93 Q N -0.100 119.655 119.800 -0.076 0.000 2.050 93 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 93 Q C 2.191 178.168 176.000 -0.038 0.000 0.980 93 Q CA 1.595 57.400 55.803 0.004 0.000 0.840 93 Q CB -0.069 28.752 28.738 0.139 0.000 0.898 93 Q HN 0.205 nan 8.270 nan 0.000 0.424 94 R N 0.722 121.155 120.500 -0.111 0.000 2.073 94 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 94 R C 2.021 177.980 176.300 -0.569 0.000 1.134 94 R CA 1.432 57.326 56.100 -0.343 0.000 0.952 94 R CB -0.048 29.958 30.300 -0.490 0.000 0.850 94 R HN 0.198 nan 8.270 nan 0.000 0.433 95 E N -0.008 119.870 120.200 -0.537 0.000 2.118 95 E HA -0.216 4.133 4.350 -0.000 0.000 0.195 95 E C 1.795 178.410 176.600 0.024 0.000 0.992 95 E CA 1.437 57.658 56.400 -0.298 0.000 0.804 95 E CB -0.096 29.485 29.700 -0.199 0.000 0.741 95 E HN 0.529 nan 8.360 nan 0.000 0.458 96 A N 0.794 123.613 122.820 -0.002 0.000 1.898 96 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 96 A C 2.206 179.860 177.584 0.117 0.000 1.181 96 A CA 0.912 52.987 52.037 0.063 0.000 0.620 96 A CB -0.472 18.549 19.000 0.035 0.000 0.819 96 A HN 0.163 nan 8.150 nan 0.000 0.442 97 I N -2.333 118.299 120.570 0.104 0.000 2.252 97 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 97 I C 2.372 178.716 176.117 0.378 0.000 1.102 97 I CA 0.837 62.244 61.300 0.179 0.000 1.385 97 I CB -0.339 37.722 38.000 0.101 0.000 1.064 97 I HN 0.461 nan 8.210 nan 0.000 0.414 98 W N 1.641 123.018 121.300 0.130 0.000 2.290 98 W HA -0.291 4.369 4.660 -0.000 0.000 0.328 98 W C 2.610 179.221 176.519 0.154 0.000 1.272 98 W CA 1.362 58.823 57.345 0.192 0.000 1.262 98 W CB -1.313 28.209 29.460 0.104 0.000 1.151 98 W HN 0.191 nan 8.180 nan 0.000 0.473 99 N N -0.123 118.795 118.700 0.363 0.000 2.244 99 N HA -0.148 4.592 4.740 -0.000 0.000 0.183 99 N C 1.708 177.310 175.510 0.154 0.000 1.016 99 N CA 1.556 54.737 53.050 0.217 0.000 0.866 99 N CB -0.527 38.066 38.487 0.177 0.000 0.980 99 N HN 0.280 nan 8.380 nan 0.000 0.430 100 K N 0.956 121.446 120.400 0.150 0.000 2.025 100 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 100 K C 1.878 178.497 176.600 0.032 0.000 1.049 100 K CA 0.852 57.192 56.287 0.088 0.000 0.933 100 K CB 0.037 32.583 32.500 0.076 0.000 0.714 100 K HN -0.148 nan 8.250 nan 0.000 0.438 101 V N 1.617 121.585 119.914 0.089 0.000 2.453 101 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 101 V C 2.096 178.172 176.094 -0.030 0.000 1.048 101 V CA 1.601 63.900 62.300 -0.002 0.000 1.049 101 V CB -0.391 31.481 31.823 0.083 0.000 0.672 101 V HN 0.352 nan 8.190 nan 0.000 0.457 102 K N 0.384 120.813 120.400 0.049 0.000 2.077 102 K HA -0.279 4.041 4.320 -0.000 0.000 0.213 102 K C 2.182 178.808 176.600 0.044 0.000 1.051 102 K CA 2.304 58.613 56.287 0.038 0.000 0.929 102 K CB -0.456 32.081 32.500 0.062 0.000 0.715 102 K HN 0.720 nan 8.250 nan 0.000 0.451 103 T N -1.855 112.723 114.554 0.040 0.000 3.043 103 T HA 0.035 4.385 4.350 -0.000 0.000 0.263 103 T C 1.815 176.537 174.700 0.037 0.000 1.094 103 T CA 0.445 62.586 62.100 0.068 0.000 1.127 103 T CB 0.035 68.971 68.868 0.114 0.000 0.905 103 T HN 0.064 nan 8.240 nan 0.000 0.490 104 M N 0.465 119.985 119.600 -0.134 0.000 2.156 104 M HA 0.206 4.686 4.480 -0.000 0.000 0.264 104 M C 2.137 178.352 176.300 -0.143 0.000 1.067 104 M CA 1.445 56.558 55.300 -0.311 0.000 1.131 104 M CB -0.360 31.875 32.600 -0.608 0.000 1.368 104 M HN 0.244 nan 8.290 nan 0.000 0.416 105 I N -0.152 120.341 120.570 -0.128 0.000 2.361 105 I HA -0.299 3.871 4.170 -0.000 0.000 0.251 105 I C 2.480 178.478 176.117 -0.198 0.000 1.133 105 I CA 1.148 62.376 61.300 -0.121 0.000 1.413 105 I CB -0.473 37.495 38.000 -0.053 0.000 1.073 105 I HN 0.297 nan 8.210 nan 0.000 0.424 106 K N 1.403 121.731 120.400 -0.120 0.000 2.026 106 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 106 K C 2.281 178.751 176.600 -0.217 0.000 1.048 106 K CA 1.470 57.618 56.287 -0.232 0.000 0.929 106 K CB -0.101 32.410 32.500 0.019 0.000 0.713 106 K HN 0.290 nan 8.250 nan 0.000 0.439 107 A N 1.167 123.961 122.820 -0.043 0.000 1.883 107 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 107 A C 2.319 179.867 177.584 -0.060 0.000 1.186 107 A CA 2.034 54.082 52.037 0.019 0.000 0.624 107 A CB -0.836 18.316 19.000 0.252 0.000 0.822 107 A HN 0.476 nan 8.150 nan 0.000 0.444 108 A N -0.381 122.386 122.820 -0.087 0.000 1.972 108 A HA 0.183 4.503 4.320 -0.000 0.000 0.219 108 A C 2.437 179.901 177.584 -0.200 0.000 1.169 108 A CA 1.973 53.939 52.037 -0.118 0.000 0.635 108 A CB -0.848 18.083 19.000 -0.115 0.000 0.810 108 A HN 1.023 nan 8.150 nan 0.000 0.446 109 A N -0.252 122.361 122.820 -0.345 0.000 1.873 109 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 109 A C 1.956 179.374 177.584 -0.276 0.000 1.186 109 A CA 1.509 53.273 52.037 -0.455 0.000 0.616 109 A CB -0.412 17.923 19.000 -1.108 0.000 0.823 109 A HN 0.472 nan 8.150 nan 0.000 0.442 110 E N 0.018 120.082 120.200 -0.227 0.000 2.077 110 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 110 E C 2.071 178.608 176.600 -0.105 0.000 0.989 110 E CA 1.269 57.589 56.400 -0.133 0.000 0.800 110 E CB -0.462 29.179 29.700 -0.098 0.000 0.746 110 E HN 0.565 nan 8.360 nan 0.000 0.452 111 A N 0.279 123.037 122.820 -0.103 0.000 2.235 111 A HA 0.220 4.540 4.320 -0.000 0.000 0.208 111 A C 1.484 179.010 177.584 -0.097 0.000 1.172 111 A CA 0.945 52.929 52.037 -0.088 0.000 0.786 111 A CB -0.414 18.543 19.000 -0.072 0.000 0.804 111 A HN 0.274 nan 8.150 nan 0.000 0.479 112 G N -1.270 107.460 108.800 -0.117 0.000 2.256 112 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.272 112 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.272 112 G C 0.189 175.004 174.900 -0.141 0.000 1.076 112 G CA -0.014 45.013 45.100 -0.121 0.000 0.882 112 G HN 0.582 nan 8.290 nan 0.000 0.497 113 C N -0.673 118.538 119.300 -0.148 0.000 2.656 113 C HA 0.396 4.856 4.460 -0.000 0.000 0.391 113 C C 1.776 176.634 174.990 -0.220 0.000 1.300 113 C CA 0.383 59.307 59.018 -0.157 0.000 2.302 113 C CB 0.594 28.261 27.740 -0.123 0.000 2.655 113 C HN 0.713 nan 8.230 nan 0.000 0.656 114 N N 0.058 118.584 118.700 -0.290 0.000 2.273 114 N HA 0.303 5.043 4.740 -0.000 0.000 0.192 114 N C -0.737 174.637 175.510 -0.226 0.000 1.132 114 N CA 0.187 52.950 53.050 -0.478 0.000 0.887 114 N CB 0.241 38.027 38.487 -1.169 0.000 1.048 114 N HN 0.549 nan 8.380 nan 0.000 0.490 115 I N 1.058 121.557 120.570 -0.119 0.000 2.478 115 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 115 I C -1.164 174.890 176.117 -0.104 0.000 1.042 115 I CA -0.947 60.321 61.300 -0.053 0.000 1.067 115 I CB 2.500 40.547 38.000 0.079 0.000 1.233 115 I HN -0.287 nan 8.210 nan 0.000 0.431 116 V N 4.945 124.752 119.914 -0.179 0.000 2.555 116 V HA 0.501 4.621 4.120 -0.000 0.000 0.302 116 V C -0.857 175.037 176.094 -0.333 0.000 1.038 116 V CA -0.502 61.672 62.300 -0.210 0.000 0.887 116 V CB 2.152 33.866 31.823 -0.182 0.000 0.991 116 V HN 0.899 nan 8.190 nan 0.000 0.434 117 C N 4.234 123.340 119.300 -0.323 0.000 2.609 117 C HA 0.801 5.261 4.460 -0.000 0.000 0.313 117 C C 0.503 175.333 174.990 -0.267 0.000 1.175 117 C CA -0.086 58.700 59.018 -0.387 0.000 1.434 117 C CB 1.284 28.683 27.740 -0.570 0.000 2.005 117 C HN 1.089 nan 8.230 nan 0.000 0.471 118 T N 2.932 117.303 114.554 -0.305 0.000 2.881 118 T HA 0.503 4.853 4.350 -0.000 0.000 0.278 118 T C 0.174 174.812 174.700 -0.104 0.000 0.982 118 T CA -0.391 61.526 62.100 -0.305 0.000 0.989 118 T CB 1.099 69.562 68.868 -0.676 0.000 1.058 118 T HN 0.939 nan 8.240 nan 0.000 0.529 119 Q N 0.325 120.107 119.800 -0.030 0.000 2.370 119 Q HA 0.294 4.634 4.340 -0.000 0.000 0.186 119 Q C -0.099 175.928 176.000 0.045 0.000 1.093 119 Q CA -0.798 55.007 55.803 0.003 0.000 1.142 119 Q CB 0.416 29.123 28.738 -0.050 0.000 1.175 119 Q HN 0.812 nan 8.270 nan 0.000 0.625 120 E N -0.606 119.574 120.200 -0.033 0.000 2.313 120 E HA 0.275 4.625 4.350 -0.000 0.000 0.276 120 E C -0.527 176.045 176.600 -0.047 0.000 1.031 120 E CA 0.542 56.924 56.400 -0.029 0.000 0.857 120 E CB 0.521 30.164 29.700 -0.095 0.000 1.040 120 E HN 0.776 nan 8.360 nan 0.000 0.408 121 A N 5.571 128.424 122.820 0.055 0.000 2.640 121 A HA -0.156 4.164 4.320 -0.000 0.000 0.300 121 A C 0.938 178.495 177.584 -0.045 0.000 1.499 121 A CA 1.165 53.215 52.037 0.022 0.000 0.759 121 A CB -2.320 16.759 19.000 0.131 0.000 1.048 121 A HN 0.890 nan 8.150 nan 0.000 0.450 122 W N -0.851 120.407 121.300 -0.069 0.000 2.424 122 W HA -0.068 4.592 4.660 -0.000 0.000 0.264 122 W C 1.017 177.519 176.519 -0.027 0.000 1.229 122 W CA 1.301 58.608 57.345 -0.063 0.000 1.208 122 W CB -1.038 28.411 29.460 -0.018 0.000 1.127 122 W HN 0.842 nan 8.180 nan 0.000 0.588 123 T N 1.088 115.215 114.554 -0.712 0.000 3.086 123 T HA 0.245 4.595 4.350 -0.000 0.000 0.250 123 T C 0.372 174.798 174.700 -0.458 0.000 1.074 123 T CA 0.180 61.786 62.100 -0.822 0.000 0.988 123 T CB -0.463 67.830 68.868 -0.960 0.000 0.988 123 T HN 0.291 nan 8.240 nan 0.000 0.530 124 M N 0.021 119.338 119.600 -0.471 0.000 2.471 124 M HA 0.621 5.101 4.480 -0.000 0.000 0.284 124 M C -3.136 172.874 176.300 -0.485 0.000 1.203 124 M CA -2.108 52.719 55.300 -0.788 0.000 0.915 124 M CB 1.718 33.465 32.600 -1.423 0.000 1.734 124 M HN -0.378 nan 8.290 nan 0.000 0.485 125 P HA 0.035 nan 4.420 nan 0.000 0.265 125 P C -0.914 176.317 177.300 -0.115 0.000 1.193 125 P CA 0.251 63.242 63.100 -0.181 0.000 0.765 125 P CB 0.205 31.852 31.700 -0.088 0.000 0.823 126 F N 3.137 122.972 119.950 -0.192 0.000 2.613 126 F HA 0.268 4.794 4.527 -0.000 0.000 0.341 126 F C 0.982 176.764 175.800 -0.031 0.000 1.288 126 F CA -0.564 57.363 58.000 -0.123 0.000 1.103 126 F CB -0.901 38.040 39.000 -0.098 0.000 1.423 126 F HN 0.357 nan 8.300 nan 0.000 0.651 138 E N 0.851 121.048 120.200 -0.006 0.000 2.405 138 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 138 E C 0.758 177.249 176.600 -0.181 0.000 1.149 138 E CA 0.272 56.612 56.400 -0.099 0.000 0.933 138 E CB -0.498 29.113 29.700 -0.148 0.000 1.028 138 E HN 0.762 nan 8.360 nan 0.000 0.487 139 F N 1.823 121.723 119.950 -0.083 0.000 2.512 139 F HA 0.136 4.663 4.527 -0.000 0.000 0.296 139 F C 1.581 177.335 175.800 -0.078 0.000 1.110 139 F CA 0.108 58.048 58.000 -0.101 0.000 1.446 139 F CB 0.051 38.984 39.000 -0.112 0.000 1.092 139 F HN 0.022 nan 8.300 nan 0.000 0.554 140 A N 1.798 124.689 122.820 0.120 0.000 2.548 140 A HA 0.220 4.540 4.320 -0.000 0.000 0.247 140 A C 0.289 177.903 177.584 0.051 0.000 1.067 140 A CA -0.022 52.059 52.037 0.073 0.000 0.757 140 A CB -0.499 18.532 19.000 0.052 0.000 0.996 140 A HN 0.534 nan 8.150 nan 0.000 0.504 141 E N 2.300 122.536 120.200 0.061 0.000 2.404 141 E HA 0.544 4.894 4.350 -0.000 0.000 0.264 141 E C -0.948 175.689 176.600 0.062 0.000 0.946 141 E CA -1.079 55.355 56.400 0.056 0.000 0.806 141 E CB 0.883 30.625 29.700 0.071 0.000 1.334 141 E HN 0.653 nan 8.360 nan 0.000 0.429 142 E N -0.376 119.852 120.200 0.047 0.000 2.366 142 E HA 0.209 4.559 4.350 -0.000 0.000 0.266 142 E C 0.378 176.996 176.600 0.030 0.000 1.051 142 E CA 0.097 56.515 56.400 0.031 0.000 0.884 142 E CB 1.238 30.939 29.700 0.000 0.000 1.006 142 E HN 0.630 nan 8.360 nan 0.000 0.417 143 A N 2.532 125.360 122.820 0.014 0.000 1.929 143 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 143 A C 1.927 179.451 177.584 -0.100 0.000 1.176 143 A CA 1.532 53.589 52.037 0.033 0.000 0.628 143 A CB -0.130 18.924 19.000 0.090 0.000 0.816 143 A HN 0.768 nan 8.150 nan 0.000 0.444 144 E N -0.589 119.418 120.200 -0.322 0.000 2.201 144 E HA -0.035 4.314 4.350 -0.000 0.000 0.193 144 E C 0.668 177.098 176.600 -0.284 0.000 0.957 144 E CA 0.669 56.673 56.400 -0.659 0.000 0.858 144 E CB 0.147 29.316 29.700 -0.885 0.000 0.816 144 E HN 0.611 nan 8.360 nan 0.000 0.475 145 N N 0.243 118.854 118.700 -0.148 0.000 2.184 145 N HA 0.100 4.840 4.740 -0.000 0.000 0.206 145 N C 0.364 175.871 175.510 -0.005 0.000 1.151 145 N CA 0.265 53.274 53.050 -0.067 0.000 0.878 145 N CB 0.931 39.382 38.487 -0.060 0.000 1.014 145 N HN -0.007 nan 8.380 nan 0.000 0.512 146 G N 2.718 111.531 108.800 0.021 0.000 2.491 146 G HA2 0.109 4.069 3.960 -0.000 0.000 0.238 146 G HA3 0.109 4.069 3.960 -0.000 0.000 0.238 146 G C -1.020 173.958 174.900 0.131 0.000 1.277 146 G CA -0.640 44.508 45.100 0.080 0.000 0.851 146 G HN -0.034 nan 8.290 nan 0.000 0.573 147 P HA -0.158 nan 4.420 nan 0.000 0.216 147 P C 1.804 179.305 177.300 0.334 0.000 1.153 147 P CA 1.661 64.930 63.100 0.281 0.000 0.858 147 P CB 0.050 31.975 31.700 0.376 0.000 0.789 148 T N -0.444 114.374 114.554 0.440 0.000 2.737 148 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 148 T C 1.931 176.773 174.700 0.237 0.000 1.038 148 T CA 2.158 64.522 62.100 0.440 0.000 1.144 148 T CB -1.156 68.055 68.868 0.571 0.000 0.866 148 T HN 0.200 nan 8.240 nan 0.000 0.434 149 T N 2.230 116.962 114.554 0.296 0.000 2.684 149 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 149 T C 2.084 176.790 174.700 0.009 0.000 1.036 149 T CA 0.942 63.135 62.100 0.155 0.000 1.148 149 T CB -0.156 68.856 68.868 0.239 0.000 0.863 149 T HN 0.248 nan 8.240 nan 0.000 0.436 150 K N 0.839 121.251 120.400 0.019 0.000 2.044 150 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 150 K C 2.438 178.980 176.600 -0.096 0.000 1.049 150 K CA 1.811 58.082 56.287 -0.027 0.000 0.927 150 K CB -0.455 32.045 32.500 -0.000 0.000 0.713 150 K HN 0.460 nan 8.250 nan 0.000 0.443 151 M N 0.029 119.529 119.600 -0.167 0.000 2.099 151 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 151 M C 1.827 177.957 176.300 -0.284 0.000 1.067 151 M CA 1.698 56.809 55.300 -0.315 0.000 1.124 151 M CB -0.763 31.419 32.600 -0.697 0.000 1.353 151 M HN -0.076 nan 8.290 nan 0.000 0.410 152 L N 1.119 122.185 121.223 -0.262 0.000 2.131 152 L HA 0.070 4.410 4.340 -0.000 0.000 0.210 152 L C 2.797 179.543 176.870 -0.207 0.000 1.092 152 L CA 1.869 56.557 54.840 -0.253 0.000 0.759 152 L CB -1.479 40.383 42.059 -0.330 0.000 0.903 152 L HN 0.560 nan 8.230 nan 0.000 0.435 153 A N -1.204 121.520 122.820 -0.160 0.000 2.024 153 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 153 A C 2.259 179.774 177.584 -0.116 0.000 1.164 153 A CA 1.488 53.460 52.037 -0.108 0.000 0.643 153 A CB -0.348 18.619 19.000 -0.056 0.000 0.806 153 A HN 0.433 nan 8.150 nan 0.000 0.451 154 E N -0.063 120.051 120.200 -0.144 0.000 2.028 154 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 154 E C 2.041 178.509 176.600 -0.220 0.000 0.988 154 E CA 1.164 57.468 56.400 -0.161 0.000 0.799 154 E CB -0.333 29.265 29.700 -0.169 0.000 0.755 154 E HN 0.686 nan 8.360 nan 0.000 0.447 155 L N 0.485 121.553 121.223 -0.258 0.000 2.191 155 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 155 L C 2.562 179.282 176.870 -0.251 0.000 1.103 155 L CA 0.860 55.477 54.840 -0.373 0.000 0.769 155 L CB -0.514 41.403 42.059 -0.236 0.000 0.908 155 L HN 0.076 nan 8.230 nan 0.000 0.438 156 A N 0.251 122.990 122.820 -0.136 0.000 1.873 156 A HA -0.237 4.083 4.320 -0.000 0.000 0.215 156 A C 2.412 179.969 177.584 -0.044 0.000 1.186 156 A CA 1.825 53.827 52.037 -0.059 0.000 0.616 156 A CB -0.375 18.584 19.000 -0.067 0.000 0.823 156 A HN 0.278 nan 8.150 nan 0.000 0.442 157 K N -0.479 119.876 120.400 -0.076 0.000 2.057 157 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 157 K C 2.180 178.739 176.600 -0.069 0.000 1.049 157 K CA 1.194 57.447 56.287 -0.056 0.000 0.931 157 K CB -0.295 32.167 32.500 -0.063 0.000 0.714 157 K HN 0.388 nan 8.250 nan 0.000 0.440 158 A N -0.022 122.703 122.820 -0.159 0.000 1.898 158 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 158 A C 1.628 179.152 177.584 -0.100 0.000 1.181 158 A CA 1.162 53.076 52.037 -0.204 0.000 0.620 158 A CB -0.675 18.087 19.000 -0.396 0.000 0.819 158 A HN 0.480 nan 8.150 nan 0.000 0.442 159 Y N -1.187 119.093 120.300 -0.035 0.000 2.466 159 Y HA 0.097 4.647 4.550 -0.000 0.000 0.272 159 Y C 0.812 176.699 175.900 -0.022 0.000 1.169 159 Y CA -0.007 58.072 58.100 -0.035 0.000 1.285 159 Y CB -0.234 38.194 38.460 -0.054 0.000 1.078 159 Y HN 0.503 nan 8.280 nan 0.000 0.523 160 N N 2.011 120.784 118.700 0.122 0.000 2.678 160 N HA -0.228 4.512 4.740 -0.000 0.000 0.268 160 N C -0.968 174.625 175.510 0.139 0.000 1.010 160 N CA 0.765 53.885 53.050 0.118 0.000 0.784 160 N CB -0.872 37.685 38.487 0.116 0.000 0.905 160 N HN 0.511 nan 8.380 nan 0.000 0.552 161 M N -2.348 117.324 119.600 0.120 0.000 2.484 161 M HA 0.516 4.996 4.480 -0.000 0.000 0.289 161 M C -0.671 175.675 176.300 0.078 0.000 1.206 161 M CA -1.208 54.147 55.300 0.091 0.000 0.892 161 M CB 1.704 34.308 32.600 0.006 0.000 1.712 161 M HN -0.214 nan 8.290 nan 0.000 0.462 162 V N 3.320 123.296 119.914 0.104 0.000 2.508 162 V HA 0.322 4.441 4.120 -0.000 0.000 0.281 162 V C -0.158 175.886 176.094 -0.083 0.000 1.041 162 V CA 0.085 62.401 62.300 0.027 0.000 1.016 162 V CB 0.660 32.533 31.823 0.083 0.000 0.984 162 V HN 0.691 nan 8.190 nan 0.000 0.478 163 I N 6.429 126.918 120.570 -0.134 0.000 2.382 163 I HA 0.446 4.616 4.170 -0.000 0.000 0.286 163 I C -0.365 175.614 176.117 -0.230 0.000 1.002 163 I CA -0.237 60.938 61.300 -0.207 0.000 1.135 163 I CB 1.598 39.465 38.000 -0.221 0.000 1.288 163 I HN 0.435 nan 8.210 nan 0.000 0.448 164 I N 6.752 127.148 120.570 -0.291 0.000 2.336 164 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 164 I C -0.217 175.819 176.117 -0.135 0.000 0.991 164 I CA -0.258 60.894 61.300 -0.246 0.000 1.227 164 I CB 0.802 38.546 38.000 -0.428 0.000 1.366 164 I HN 0.659 nan 8.210 nan 0.000 0.466 165 H N 2.584 121.552 119.070 -0.170 0.000 2.895 165 H HA 0.653 5.209 4.556 -0.000 0.000 0.373 165 H C -1.278 174.125 175.328 0.126 0.000 1.174 165 H CA -1.004 54.986 56.048 -0.096 0.000 1.144 165 H CB 1.802 31.518 29.762 -0.076 0.000 1.793 165 H HN 0.381 nan 8.280 nan 0.000 0.551 166 S N 2.975 118.779 115.700 0.175 0.000 2.530 166 S HA 0.540 5.010 4.470 -0.000 0.000 0.322 166 S C -0.484 174.209 174.600 0.155 0.000 1.085 166 S CA -0.632 57.638 58.200 0.117 0.000 1.096 166 S CB -0.328 62.941 63.200 0.116 0.000 0.988 166 S HN 0.633 nan 8.310 nan 0.000 0.466 167 I N 1.842 122.406 120.570 -0.009 0.000 3.294 167 I HA 0.631 4.801 4.170 -0.000 0.000 0.311 167 I C -1.076 175.052 176.117 0.018 0.000 1.111 167 I CA -1.458 59.819 61.300 -0.037 0.000 0.976 167 I CB 1.263 39.221 38.000 -0.071 0.000 1.260 167 I HN 0.417 nan 8.210 nan 0.000 0.474 168 L N 1.935 123.169 121.223 0.019 0.000 2.290 168 L HA 0.381 4.721 4.340 -0.000 0.000 0.284 168 L C -0.025 176.895 176.870 0.083 0.000 1.078 168 L CA -0.018 54.857 54.840 0.058 0.000 0.815 168 L CB 0.949 43.037 42.059 0.048 0.000 1.162 168 L HN 0.720 nan 8.230 nan 0.000 0.435 169 E N 5.486 125.768 120.200 0.136 0.000 2.156 169 E HA 0.279 4.629 4.350 -0.000 0.000 0.279 169 E C -0.648 176.073 176.600 0.200 0.000 0.965 169 E CA -0.879 55.622 56.400 0.168 0.000 0.789 169 E CB 0.985 30.808 29.700 0.206 0.000 1.098 169 E HN 0.531 nan 8.360 nan 0.000 0.397 170 R N 3.185 123.771 120.500 0.142 0.000 2.255 170 R HA 0.272 4.612 4.340 -0.000 0.000 0.326 170 R C -0.935 175.458 176.300 0.155 0.000 0.986 170 R CA -0.802 55.379 56.100 0.136 0.000 0.847 170 R CB 0.890 31.230 30.300 0.066 0.000 1.111 170 R HN 0.303 nan 8.270 nan 0.000 0.452 171 D N 4.768 125.308 120.400 0.233 0.000 2.313 171 D HA 0.082 4.722 4.640 -0.000 0.000 0.239 171 D C 0.734 177.101 176.300 0.111 0.000 1.142 171 D CA -0.632 53.481 54.000 0.189 0.000 0.847 171 D CB 1.145 42.130 40.800 0.307 0.000 1.082 171 D HN 0.447 nan 8.370 nan 0.000 0.480 172 M N 2.908 122.531 119.600 0.038 0.000 2.062 172 M HA -0.043 4.437 4.480 -0.000 0.000 0.259 172 M C 1.697 177.979 176.300 -0.030 0.000 1.076 172 M CA 1.516 56.818 55.300 0.004 0.000 1.122 172 M CB -1.101 31.490 32.600 -0.015 0.000 1.312 172 M HN 0.486 nan 8.290 nan 0.000 0.412 173 E N -0.499 119.630 120.200 -0.119 0.000 2.097 173 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 173 E C 0.504 176.955 176.600 -0.249 0.000 1.000 173 E CA 1.407 57.656 56.400 -0.251 0.000 0.804 173 E CB -0.407 29.024 29.700 -0.448 0.000 0.740 173 E HN 0.626 nan 8.360 nan 0.000 0.454 174 H N -1.051 118.065 119.070 0.077 0.000 2.588 174 H HA 0.412 4.968 4.556 -0.000 0.000 0.223 174 H C 0.416 175.808 175.328 0.106 0.000 1.804 174 H CA -0.061 56.044 56.048 0.095 0.000 1.269 174 H CB 0.333 30.167 29.762 0.119 0.000 1.670 174 H HN 0.260 nan 8.280 nan 0.000 0.539 175 G N 2.022 110.902 108.800 0.134 0.000 2.295 175 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.287 175 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.287 175 G C 0.167 175.110 174.900 0.071 0.000 1.055 175 G CA 0.271 45.425 45.100 0.089 0.000 0.922 175 G HN 0.791 nan 8.290 nan 0.000 0.503 176 E N -0.729 119.513 120.200 0.069 0.000 2.202 176 E HA -0.256 4.094 4.350 -0.000 0.000 0.214 176 E C 1.075 177.704 176.600 0.048 0.000 1.303 176 E CA 0.907 57.341 56.400 0.056 0.000 0.714 176 E CB -1.677 28.037 29.700 0.023 0.000 1.130 176 E HN 1.140 nan 8.360 nan 0.000 0.356 177 T N -1.841 112.768 114.554 0.092 0.000 2.910 177 T HA 0.553 4.903 4.350 -0.000 0.000 0.293 177 T C 0.555 175.205 174.700 -0.084 0.000 1.015 177 T CA -0.679 61.408 62.100 -0.021 0.000 1.094 177 T CB 1.503 70.379 68.868 0.013 0.000 0.968 177 T HN 0.160 nan 8.240 nan 0.000 0.521 178 I N 1.873 122.262 120.570 -0.302 0.000 2.428 178 I HA 0.493 4.663 4.170 -0.000 0.000 0.296 178 I C -0.796 175.001 176.117 -0.534 0.000 0.985 178 I CA -0.640 60.515 61.300 -0.242 0.000 1.260 178 I CB 1.022 38.932 38.000 -0.149 0.000 1.389 178 I HN 0.676 nan 8.210 nan 0.000 0.484 179 W N 4.166 125.469 121.300 0.005 0.000 3.107 179 W HA 0.370 5.030 4.660 -0.000 0.000 0.331 179 W C -0.473 176.047 176.519 0.002 0.000 1.204 179 W CA -0.664 56.681 57.345 0.001 0.000 1.184 179 W CB 0.934 30.397 29.460 0.006 0.000 1.421 179 W HN 0.212 nan 8.180 nan 0.000 0.544 180 N N 1.644 120.499 118.700 0.259 0.000 2.437 180 N HA 0.410 5.150 4.740 -0.000 0.000 0.243 180 N C -1.050 174.538 175.510 0.129 0.000 1.041 180 N CA 0.213 53.361 53.050 0.164 0.000 0.940 180 N CB 1.095 39.665 38.487 0.140 0.000 1.133 180 N HN 0.263 nan 8.380 nan 0.000 0.506 181 T N 0.783 115.396 114.554 0.097 0.000 2.881 181 T HA 0.615 4.965 4.350 -0.000 0.000 0.290 181 T C -0.371 174.346 174.700 0.028 0.000 1.000 181 T CA -0.673 61.459 62.100 0.053 0.000 0.978 181 T CB 1.695 70.607 68.868 0.073 0.000 0.997 181 T HN 0.404 nan 8.240 nan 0.000 0.443 182 A N 2.767 125.609 122.820 0.037 0.000 2.290 182 A HA 0.762 5.082 4.320 -0.000 0.000 0.310 182 A C -0.261 177.343 177.584 0.033 0.000 1.202 182 A CA -0.533 51.520 52.037 0.026 0.000 0.837 182 A CB 0.537 19.570 19.000 0.055 0.000 1.139 182 A HN 0.680 nan 8.150 nan 0.000 0.509 183 V N 3.039 122.964 119.914 0.017 0.000 2.513 183 V HA 0.375 4.495 4.120 -0.000 0.000 0.299 183 V C -0.294 175.792 176.094 -0.013 0.000 1.035 183 V CA -0.480 61.871 62.300 0.085 0.000 0.889 183 V CB 1.842 33.854 31.823 0.315 0.000 0.988 183 V HN 0.628 nan 8.190 nan 0.000 0.440 184 V N 6.513 126.238 119.914 -0.315 0.000 2.328 184 V HA 0.464 4.584 4.120 -0.000 0.000 0.278 184 V C -0.190 175.715 176.094 -0.315 0.000 1.021 184 V CA -0.257 61.763 62.300 -0.467 0.000 0.838 184 V CB 1.275 32.450 31.823 -1.080 0.000 0.999 184 V HN 0.647 nan 8.190 nan 0.000 0.447 185 I N 3.994 124.457 120.570 -0.178 0.000 2.339 185 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 185 I C 0.722 176.778 176.117 -0.101 0.000 0.994 185 I CA 0.017 61.253 61.300 -0.107 0.000 1.191 185 I CB 1.723 39.675 38.000 -0.080 0.000 1.343 185 I HN 0.576 nan 8.210 nan 0.000 0.458 186 S N 4.536 120.191 115.700 -0.076 0.000 2.573 186 S HA 0.015 4.485 4.470 -0.000 0.000 0.277 186 S C 1.505 176.098 174.600 -0.011 0.000 1.346 186 S CA -0.531 57.643 58.200 -0.043 0.000 1.034 186 S CB 0.449 63.626 63.200 -0.039 0.000 0.879 186 S HN 0.781 nan 8.310 nan 0.000 0.528 187 N N 2.339 121.056 118.700 0.028 0.000 2.520 187 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 187 N C 1.529 177.059 175.510 0.034 0.000 1.068 187 N CA 1.145 54.237 53.050 0.070 0.000 0.911 187 N CB -0.719 37.888 38.487 0.201 0.000 0.961 187 N HN 0.595 nan 8.380 nan 0.000 0.446 188 S N -0.848 114.855 115.700 0.006 0.000 2.453 188 S HA 0.180 4.650 4.470 -0.000 0.000 0.231 188 S C 1.657 176.254 174.600 -0.006 0.000 1.005 188 S CA 0.913 59.113 58.200 -0.001 0.000 0.949 188 S CB -0.470 62.725 63.200 -0.008 0.000 0.774 188 S HN 0.575 nan 8.310 nan 0.000 0.510 189 G N 1.287 110.080 108.800 -0.010 0.000 2.254 189 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.225 189 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.225 189 G C 0.154 175.055 174.900 0.002 0.000 1.003 189 G CA -0.185 44.903 45.100 -0.019 0.000 0.622 189 G HN 0.615 nan 8.290 nan 0.000 0.507 190 R N 0.087 120.596 120.500 0.015 0.000 2.438 190 R HA 0.416 4.756 4.340 -0.000 0.000 0.287 190 R C 0.137 176.483 176.300 0.076 0.000 1.077 190 R CA -0.568 55.562 56.100 0.050 0.000 1.034 190 R CB 0.708 31.033 30.300 0.042 0.000 0.993 190 R HN 0.344 nan 8.270 nan 0.000 0.459 191 Y N 3.304 123.597 120.300 -0.012 0.000 2.677 191 Y HA -0.076 4.474 4.550 -0.000 0.000 0.335 191 Y C 0.778 176.682 175.900 0.007 0.000 1.162 191 Y CA 0.323 58.420 58.100 -0.006 0.000 1.483 191 Y CB 0.374 38.842 38.460 0.014 0.000 1.209 191 Y HN 0.610 nan 8.280 nan 0.000 0.528 192 L N 5.353 126.325 121.223 -0.419 0.000 2.131 192 L HA 0.200 4.540 4.340 -0.000 0.000 0.206 192 L C 1.221 177.802 176.870 -0.482 0.000 1.087 192 L CA 1.216 55.850 54.840 -0.343 0.000 0.767 192 L CB -0.431 41.485 42.059 -0.238 0.000 0.917 192 L HN 0.996 nan 8.230 nan 0.000 0.441 193 G N -0.460 107.728 108.800 -1.019 0.000 2.356 193 G HA2 0.112 4.071 3.960 -0.000 0.000 0.288 193 G HA3 0.112 4.071 3.960 -0.000 0.000 0.288 193 G C -1.807 172.922 174.900 -0.285 0.000 1.302 193 G CA -0.495 44.264 45.100 -0.568 0.000 0.887 193 G HN 0.112 nan 8.290 nan 0.000 0.521 194 K N -1.123 119.366 120.400 0.148 0.000 2.482 194 K HA 0.789 5.109 4.320 -0.000 0.000 0.257 194 K C -1.475 175.346 176.600 0.369 0.000 0.969 194 K CA -1.131 55.289 56.287 0.222 0.000 0.842 194 K CB 2.625 35.264 32.500 0.233 0.000 1.359 194 K HN 0.863 nan 8.250 nan 0.000 0.441 195 H N 0.353 119.538 119.070 0.192 0.000 2.771 195 H HA 0.438 4.994 4.556 -0.000 0.000 0.361 195 H C -1.461 173.921 175.328 0.090 0.000 1.108 195 H CA -0.684 55.457 56.048 0.155 0.000 1.201 195 H CB 1.640 31.547 29.762 0.242 0.000 1.681 195 H HN 0.627 nan 8.280 nan 0.000 0.534 196 R N 3.331 123.500 120.500 -0.551 0.000 2.346 196 R HA 0.228 4.568 4.340 -0.000 0.000 0.311 196 R C -0.303 175.672 176.300 -0.541 0.000 0.983 196 R CA -1.020 54.839 56.100 -0.401 0.000 0.880 196 R CB 1.152 31.295 30.300 -0.262 0.000 1.100 196 R HN 0.547 nan 8.270 nan 0.000 0.453 197 K N 2.757 123.041 120.400 -0.192 0.000 2.401 197 K HA -0.230 4.090 4.320 -0.000 0.000 0.267 197 K C 0.267 176.864 176.600 -0.005 0.000 1.140 197 K CA 0.291 56.556 56.287 -0.036 0.000 1.199 197 K CB 0.251 32.807 32.500 0.094 0.000 0.822 197 K HN 0.517 nan 8.250 nan 0.000 0.488 198 N N 2.328 121.043 118.700 0.026 0.000 2.331 198 N HA -0.072 4.668 4.740 -0.000 0.000 0.180 198 N C -0.229 175.175 175.510 -0.176 0.000 1.019 198 N CA 0.942 53.961 53.050 -0.051 0.000 0.881 198 N CB 0.135 38.596 38.487 -0.044 0.000 0.972 198 N HN 0.561 nan 8.380 nan 0.000 0.435 199 H N 0.106 119.259 119.070 0.138 0.000 2.547 199 H HA 0.300 4.856 4.556 -0.000 0.000 0.342 199 H C -0.310 175.199 175.328 0.300 0.000 1.048 199 H CA -0.592 55.602 56.048 0.244 0.000 1.204 199 H CB 1.903 31.874 29.762 0.348 0.000 1.493 199 H HN -0.112 nan 8.280 nan 0.000 0.511 200 I N 5.322 126.010 120.570 0.198 0.000 2.378 200 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 200 I C -1.765 174.153 176.117 -0.331 0.000 0.992 200 I CA -2.197 59.088 61.300 -0.025 0.000 1.154 200 I CB 1.004 38.985 38.000 -0.031 0.000 1.315 200 I HN 0.386 nan 8.210 nan 0.000 0.448 214 E N 2.419 122.653 120.200 0.057 0.000 2.392 214 E HA 0.515 4.865 4.350 -0.000 0.000 0.264 214 E C 0.537 177.284 176.600 0.245 0.000 1.024 214 E CA -0.309 56.153 56.400 0.104 0.000 0.903 214 E CB 0.526 30.223 29.700 -0.005 0.000 0.963 214 E HN 0.867 nan 8.360 nan 0.000 0.432 215 G N 1.814 110.701 108.800 0.144 0.000 2.365 215 G HA2 0.008 3.968 3.960 -0.000 0.000 0.249 215 G HA3 0.008 3.968 3.960 -0.000 0.000 0.249 215 G C 0.300 175.180 174.900 -0.032 0.000 1.288 215 G CA -0.574 44.557 45.100 0.052 0.000 0.887 215 G HN 0.668 nan 8.290 nan 0.000 0.524 216 N N -0.335 118.292 118.700 -0.121 0.000 2.214 216 N HA -0.012 4.727 4.740 -0.000 0.000 0.214 216 N C 1.366 176.822 175.510 -0.091 0.000 1.132 216 N CA 0.377 53.365 53.050 -0.103 0.000 0.856 216 N CB 0.530 38.942 38.487 -0.124 0.000 1.020 216 N HN 0.374 nan 8.380 nan 0.000 0.509 217 T N -3.964 110.557 114.554 -0.055 0.000 3.129 217 T HA 0.430 4.780 4.350 -0.000 0.000 0.251 217 T C 1.276 176.000 174.700 0.040 0.000 1.117 217 T CA 0.065 62.187 62.100 0.038 0.000 1.034 217 T CB -0.365 68.624 68.868 0.201 0.000 0.968 217 T HN 0.437 nan 8.240 nan 0.000 0.526 218 G N 1.975 110.774 108.800 -0.001 0.000 2.514 218 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.265 218 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.265 218 G C -0.436 174.280 174.900 -0.307 0.000 1.150 218 G CA -0.032 45.035 45.100 -0.056 0.000 0.959 218 G HN 0.678 nan 8.290 nan 0.000 0.556 219 H N 1.935 120.815 119.070 -0.315 0.000 2.439 219 H HA 0.483 5.039 4.556 -0.000 0.000 0.228 219 H C -2.376 172.760 175.328 -0.320 0.000 1.423 219 H CA -0.519 55.170 56.048 -0.598 0.000 1.386 219 H CB 1.239 30.484 29.762 -0.860 0.000 1.641 219 H HN 0.483 nan 8.280 nan 0.000 0.508 220 P HA 0.049 nan 4.420 nan 0.000 0.271 220 P C -0.181 176.942 177.300 -0.294 0.000 1.216 220 P CA -0.138 62.767 63.100 -0.326 0.000 0.771 220 P CB 1.971 33.375 31.700 -0.492 0.000 0.864 221 V N 4.664 124.383 119.914 -0.325 0.000 2.417 221 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 221 V C -0.109 175.759 176.094 -0.376 0.000 1.024 221 V CA -0.419 61.761 62.300 -0.199 0.000 0.861 221 V CB 0.655 32.467 31.823 -0.018 0.000 0.985 221 V HN 0.335 nan 8.190 nan 0.000 0.436 222 F N 2.716 122.685 119.950 0.033 0.000 2.404 222 F HA 0.396 4.923 4.527 -0.000 0.000 0.354 222 F C 0.690 176.500 175.800 0.017 0.000 1.122 222 F CA -0.446 57.560 58.000 0.011 0.000 1.080 222 F CB 1.172 40.170 39.000 -0.003 0.000 1.131 222 F HN 0.471 nan 8.300 nan 0.000 0.471 223 E N 3.520 123.804 120.200 0.140 0.000 1.936 223 E HA 0.162 4.512 4.350 -0.000 0.000 0.267 223 E C -0.388 176.248 176.600 0.060 0.000 1.076 223 E CA -0.378 56.070 56.400 0.081 0.000 0.870 223 E CB 0.413 30.136 29.700 0.038 0.000 1.093 223 E HN 0.729 nan 8.360 nan 0.000 0.411 224 T N 0.258 114.848 114.554 0.059 0.000 2.912 224 T HA 0.146 4.496 4.350 -0.000 0.000 0.280 224 T C 1.016 175.649 174.700 -0.112 0.000 0.989 224 T CA -0.679 61.408 62.100 -0.021 0.000 0.995 224 T CB 1.383 70.264 68.868 0.022 0.000 1.077 224 T HN 0.520 nan 8.240 nan 0.000 0.531 225 E N -0.378 119.630 120.200 -0.320 0.000 2.512 225 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 225 E C -0.436 175.828 176.600 -0.561 0.000 1.083 225 E CA 0.287 56.408 56.400 -0.466 0.000 0.873 225 E CB -0.408 28.930 29.700 -0.604 0.000 0.897 225 E HN 0.617 nan 8.360 nan 0.000 0.514 226 F N 0.830 120.801 119.950 0.035 0.000 2.805 226 F HA 0.498 5.025 4.527 -0.000 0.000 0.317 226 F C 0.658 176.486 175.800 0.046 0.000 1.146 226 F CA -0.160 57.860 58.000 0.033 0.000 1.265 226 F CB 1.337 40.353 39.000 0.026 0.000 0.992 226 F HN 0.164 nan 8.300 nan 0.000 0.511 227 G N 0.623 109.514 108.800 0.152 0.000 2.459 227 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.685 227 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.685 227 G C -1.042 173.932 174.900 0.125 0.000 1.303 227 G CA -1.416 43.763 45.100 0.131 0.000 0.907 227 G HN 0.065 nan 8.290 nan 0.000 0.632 228 K N 0.619 121.087 120.400 0.114 0.000 2.310 228 K HA 0.479 4.799 4.320 -0.000 0.000 0.290 228 K C 0.467 177.144 176.600 0.128 0.000 1.077 228 K CA -0.089 56.267 56.287 0.116 0.000 0.922 228 K CB 0.476 33.033 32.500 0.096 0.000 1.057 228 K HN 0.407 nan 8.250 nan 0.000 0.479 229 L N 1.895 123.233 121.223 0.192 0.000 2.334 229 L HA 0.788 5.128 4.340 -0.000 0.000 0.272 229 L C -0.113 176.903 176.870 0.244 0.000 1.020 229 L CA -1.009 53.973 54.840 0.236 0.000 0.812 229 L CB 1.719 43.986 42.059 0.348 0.000 1.264 229 L HN 0.596 nan 8.230 nan 0.000 0.439 230 A N 1.526 124.425 122.820 0.132 0.000 2.549 230 A HA 0.801 5.121 4.320 -0.000 0.000 0.297 230 A C -1.317 176.198 177.584 -0.115 0.000 1.061 230 A CA -0.498 51.518 52.037 -0.035 0.000 0.690 230 A CB 2.060 20.872 19.000 -0.312 0.000 1.287 230 A HN 0.352 nan 8.150 nan 0.000 0.402 231 V N 2.556 122.365 119.914 -0.175 0.000 2.378 231 V HA 0.401 4.521 4.120 -0.000 0.000 0.288 231 V C -0.481 175.452 176.094 -0.268 0.000 1.016 231 V CA -0.759 61.483 62.300 -0.096 0.000 0.840 231 V CB 1.496 33.382 31.823 0.105 0.000 0.994 231 V HN 0.822 nan 8.190 nan 0.000 0.431 232 N N 4.869 123.350 118.700 -0.364 0.000 2.469 232 N HA 0.473 5.213 4.740 -0.000 0.000 0.253 232 N C -0.885 174.561 175.510 -0.106 0.000 0.970 232 N CA -0.481 52.380 53.050 -0.316 0.000 0.940 232 N CB 1.049 39.036 38.487 -0.833 0.000 1.128 232 N HN 0.500 nan 8.380 nan 0.000 0.503 233 I N 3.239 123.834 120.570 0.041 0.000 2.395 233 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 233 I C 1.807 178.001 176.117 0.128 0.000 1.023 233 I CA -0.459 60.892 61.300 0.085 0.000 1.350 233 I CB 0.328 38.385 38.000 0.096 0.000 1.409 233 I HN 0.600 nan 8.210 nan 0.000 0.507 234 C N 4.498 123.881 119.300 0.139 0.000 5.139 234 C HA -0.408 4.052 4.460 -0.000 0.000 0.295 234 C C 2.373 177.516 174.990 0.254 0.000 2.224 234 C CA 2.004 61.140 59.018 0.196 0.000 2.098 234 C CB -1.638 26.225 27.740 0.204 0.000 2.969 234 C HN 0.907 nan 8.230 nan 0.000 0.323 235 Y N 1.967 122.396 120.300 0.215 0.000 2.241 235 Y HA -0.080 4.470 4.550 -0.000 0.000 0.286 235 Y C 2.112 178.183 175.900 0.286 0.000 1.166 235 Y CA 2.651 60.940 58.100 0.315 0.000 1.203 235 Y CB -0.905 37.746 38.460 0.318 0.000 0.977 235 Y HN 0.618 nan 8.280 nan 0.000 0.529 236 G N 0.261 109.215 108.800 0.256 0.000 2.499 236 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.221 236 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.221 236 G C 1.778 176.589 174.900 -0.147 0.000 1.109 236 G CA 0.779 45.926 45.100 0.079 0.000 0.749 236 G HN 0.436 nan 8.290 nan 0.000 0.568 237 R N 0.035 120.473 120.500 -0.104 0.000 2.140 237 R HA -0.205 4.134 4.340 -0.000 0.000 0.250 237 R C 1.931 178.253 176.300 0.037 0.000 1.150 237 R CA 1.754 57.866 56.100 0.020 0.000 0.966 237 R CB -0.509 29.766 30.300 -0.042 0.000 0.869 237 R HN 0.492 nan 8.270 nan 0.000 0.445 238 H N -1.257 117.748 119.070 -0.108 0.000 2.547 238 H HA 0.011 4.567 4.556 -0.000 0.000 0.272 238 H C 0.033 175.154 175.328 -0.346 0.000 0.989 238 H CA 0.602 56.490 56.048 -0.266 0.000 1.214 238 H CB -0.012 29.416 29.762 -0.558 0.000 1.389 238 H HN 0.358 nan 8.280 nan 0.000 0.577 239 H N 0.914 119.933 119.070 -0.085 0.000 2.724 239 H HA 0.118 4.674 4.556 -0.000 0.000 0.278 239 H C -1.562 173.795 175.328 0.048 0.000 1.159 239 H CA -1.902 54.057 56.048 -0.148 0.000 1.254 239 H CB 1.358 30.796 29.762 -0.539 0.000 1.412 239 H HN 0.054 nan 8.280 nan 0.000 0.488 240 P HA -0.248 nan 4.420 nan 0.000 0.218 240 P C 1.709 179.131 177.300 0.203 0.000 1.148 240 P CA 1.002 64.254 63.100 0.255 0.000 0.822 240 P CB 0.382 32.136 31.700 0.091 0.000 0.784 241 Q N -0.433 119.432 119.800 0.108 0.000 2.224 241 Q HA -0.169 4.171 4.340 -0.000 0.000 0.203 241 Q C 1.659 177.677 176.000 0.030 0.000 0.970 241 Q CA 1.539 57.365 55.803 0.040 0.000 0.865 241 Q CB -1.445 27.259 28.738 -0.057 0.000 0.922 241 Q HN 0.198 nan 8.270 nan 0.000 0.445 242 N N 0.662 119.412 118.700 0.082 0.000 2.062 242 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 242 N C 1.416 177.042 175.510 0.193 0.000 1.042 242 N CA 1.850 54.974 53.050 0.123 0.000 0.845 242 N CB -0.625 37.891 38.487 0.048 0.000 1.024 242 N HN 0.360 nan 8.380 nan 0.000 0.424 243 W N 1.205 122.675 121.300 0.284 0.000 2.302 243 W HA -0.185 4.475 4.660 -0.000 0.000 0.320 243 W C 2.687 179.373 176.519 0.278 0.000 1.241 243 W CA 1.370 58.932 57.345 0.362 0.000 1.264 243 W CB -0.583 28.998 29.460 0.201 0.000 1.154 243 W HN 0.172 nan 8.180 nan 0.000 0.483 244 M N -0.558 119.234 119.600 0.320 0.000 2.149 244 M HA -0.260 4.220 4.480 -0.000 0.000 0.261 244 M C 2.143 178.477 176.300 0.058 0.000 1.064 244 M CA 1.757 57.134 55.300 0.129 0.000 1.102 244 M CB -0.274 32.344 32.600 0.031 0.000 1.369 244 M HN 0.091 nan 8.290 nan 0.000 0.408 245 M N -0.081 119.460 119.600 -0.098 0.000 2.200 245 M HA -0.016 4.464 4.480 -0.000 0.000 0.265 245 M C 1.457 177.654 176.300 -0.173 0.000 1.066 245 M CA 1.815 56.924 55.300 -0.319 0.000 1.127 245 M CB -0.647 31.409 32.600 -0.908 0.000 1.379 245 M HN 0.340 nan 8.290 nan 0.000 0.420 246 F N -0.497 119.508 119.950 0.091 0.000 2.126 246 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 246 F C 2.329 178.262 175.800 0.221 0.000 1.096 246 F CA 1.293 59.385 58.000 0.154 0.000 1.255 246 F CB -1.222 37.882 39.000 0.173 0.000 0.997 246 F HN 0.305 nan 8.300 nan 0.000 0.479 247 G N 0.433 109.564 108.800 0.551 0.000 2.459 247 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 247 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 247 G C 1.630 176.655 174.900 0.210 0.000 1.183 247 G CA 1.029 46.394 45.100 0.441 0.000 0.776 247 G HN 0.294 nan 8.290 nan 0.000 0.552 248 L N 0.569 121.859 121.223 0.112 0.000 2.187 248 L HA -0.063 4.277 4.340 -0.000 0.000 0.213 248 L C 2.161 179.063 176.870 0.053 0.000 1.100 248 L CA 0.742 55.613 54.840 0.051 0.000 0.765 248 L CB -0.242 41.816 42.059 -0.002 0.000 0.904 248 L HN 0.134 nan 8.230 nan 0.000 0.437 249 N N -0.085 118.658 118.700 0.071 0.000 2.398 249 N HA 0.035 4.775 4.740 -0.000 0.000 0.188 249 N C 1.279 176.841 175.510 0.087 0.000 1.122 249 N CA 0.984 54.069 53.050 0.058 0.000 0.866 249 N CB 0.760 39.272 38.487 0.041 0.000 0.970 249 N HN 0.394 nan 8.380 nan 0.000 0.462 250 G N -0.179 108.699 108.800 0.130 0.000 2.131 250 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.223 250 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.223 250 G C 0.291 175.288 174.900 0.162 0.000 0.990 250 G CA 0.075 45.254 45.100 0.132 0.000 0.671 250 G HN 0.557 nan 8.290 nan 0.000 0.521 251 A N -0.478 122.463 122.820 0.203 0.000 2.507 251 A HA 0.605 4.925 4.320 -0.000 0.000 0.235 251 A C 1.043 178.726 177.584 0.165 0.000 1.070 251 A CA 1.439 53.553 52.037 0.127 0.000 0.768 251 A CB 0.293 19.299 19.000 0.010 0.000 1.011 251 A HN 0.526 nan 8.150 nan 0.000 0.502 252 E N 0.172 120.419 120.200 0.078 0.000 2.406 252 E HA 0.246 4.596 4.350 -0.000 0.000 0.204 252 E C -0.534 176.134 176.600 0.114 0.000 0.820 252 E CA 0.239 56.738 56.400 0.165 0.000 1.136 252 E CB 0.407 30.210 29.700 0.171 0.000 1.129 252 E HN 0.704 nan 8.360 nan 0.000 0.530 253 I N 2.086 122.620 120.570 -0.061 0.000 2.418 253 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 253 I C -0.919 174.939 176.117 -0.431 0.000 1.008 253 I CA -0.861 60.289 61.300 -0.250 0.000 1.104 253 I CB 2.282 40.071 38.000 -0.353 0.000 1.264 253 I HN -0.226 nan 8.210 nan 0.000 0.438 254 V N 6.593 126.186 119.914 -0.535 0.000 2.326 254 V HA 0.362 4.482 4.120 -0.000 0.000 0.281 254 V C -0.195 175.732 176.094 -0.278 0.000 1.015 254 V CA -0.557 61.499 62.300 -0.406 0.000 0.823 254 V CB 0.587 32.177 31.823 -0.389 0.000 1.009 254 V HN 0.379 nan 8.190 nan 0.000 0.436 255 F N 2.713 122.614 119.950 -0.082 0.000 2.418 255 F HA 0.287 4.814 4.527 -0.000 0.000 0.341 255 F C 1.087 176.872 175.800 -0.024 0.000 1.120 255 F CA 0.019 57.998 58.000 -0.036 0.000 1.232 255 F CB 0.524 39.498 39.000 -0.044 0.000 1.175 255 F HN 0.499 nan 8.300 nan 0.000 0.569 256 N N 3.971 122.791 118.700 0.199 0.000 2.791 256 N HA 0.236 4.976 4.740 -0.000 0.000 0.265 256 N C -2.936 172.682 175.510 0.179 0.000 1.580 256 N CA -1.764 51.379 53.050 0.156 0.000 0.809 256 N CB 0.846 39.479 38.487 0.244 0.000 1.178 256 N HN 0.154 nan 8.380 nan 0.000 0.499 257 P HA 0.115 nan 4.420 nan 0.000 0.267 257 P C -0.698 176.666 177.300 0.107 0.000 1.205 257 P CA 0.209 63.377 63.100 0.113 0.000 0.765 257 P CB 1.525 33.264 31.700 0.066 0.000 0.828 258 S N 1.015 116.762 115.700 0.077 0.000 2.806 258 S HA 0.848 5.318 4.470 -0.000 0.000 0.306 258 S C -0.976 173.491 174.600 -0.221 0.000 1.167 258 S CA -0.557 57.650 58.200 0.011 0.000 0.847 258 S CB 1.951 65.248 63.200 0.162 0.000 1.216 258 S HN 0.581 nan 8.310 nan 0.000 0.532 259 A N 1.741 124.378 122.820 -0.305 0.000 2.611 259 A HA 0.646 4.966 4.320 -0.000 0.000 0.282 259 A C -0.761 176.734 177.584 -0.149 0.000 1.114 259 A CA -0.662 51.086 52.037 -0.481 0.000 0.800 259 A CB 0.339 18.624 19.000 -1.192 0.000 1.325 259 A HN 0.709 nan 8.150 nan 0.000 0.411 260 T N 0.585 115.054 114.554 -0.142 0.000 2.881 260 T HA 0.694 5.044 4.350 -0.000 0.000 0.290 260 T C -0.031 174.554 174.700 -0.192 0.000 1.000 260 T CA -0.492 61.566 62.100 -0.071 0.000 0.978 260 T CB 1.199 70.028 68.868 -0.066 0.000 0.997 260 T HN 1.038 nan 8.240 nan 0.000 0.443 261 I N -0.195 120.328 120.570 -0.080 0.000 2.664 261 I HA 0.931 5.101 4.170 -0.000 0.000 0.308 261 I C 0.471 176.691 176.117 0.171 0.000 0.984 261 I CA -0.601 60.638 61.300 -0.102 0.000 1.213 261 I CB 1.068 38.877 38.000 -0.318 0.000 1.379 261 I HN 1.177 nan 8.210 nan 0.000 0.501 262 G N 3.423 112.365 108.800 0.236 0.000 2.375 262 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.663 262 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.663 262 G C -0.203 174.731 174.900 0.056 0.000 1.391 262 G CA -0.794 44.371 45.100 0.109 0.000 0.949 262 G HN 0.706 nan 8.290 nan 0.000 0.646 263 R N -0.196 120.314 120.500 0.017 0.000 2.096 263 R HA 0.098 4.437 4.340 -0.000 0.000 0.235 263 R C 2.606 178.904 176.300 -0.003 0.000 1.127 263 R CA 1.642 57.735 56.100 -0.012 0.000 0.968 263 R CB -0.490 29.806 30.300 -0.006 0.000 0.861 263 R HN 0.413 nan 8.270 nan 0.000 0.440 264 L N -0.297 120.945 121.223 0.030 0.000 2.162 264 L HA 0.068 4.408 4.340 -0.000 0.000 0.205 264 L C 2.092 179.011 176.870 0.081 0.000 1.086 264 L CA 1.544 56.411 54.840 0.045 0.000 0.778 264 L CB -0.504 41.585 42.059 0.050 0.000 0.928 264 L HN 0.210 nan 8.230 nan 0.000 0.446 265 S N -1.372 114.405 115.700 0.128 0.000 2.436 265 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 265 S C 1.946 176.670 174.600 0.207 0.000 1.014 265 S CA 0.967 59.307 58.200 0.233 0.000 0.950 265 S CB -0.160 63.236 63.200 0.327 0.000 0.784 265 S HN 0.513 nan 8.310 nan 0.000 0.504 266 E N 1.243 121.423 120.200 -0.032 0.000 2.077 266 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 266 E C -0.686 175.864 176.600 -0.083 0.000 0.989 266 E CA 1.404 57.580 56.400 -0.374 0.000 0.800 266 E CB -0.416 28.898 29.700 -0.644 0.000 0.746 266 E HN 0.542 nan 8.360 nan 0.000 0.452 267 P HA -0.143 nan 4.420 nan 0.000 0.220 267 P C 1.277 178.624 177.300 0.078 0.000 1.148 267 P CA 1.042 64.150 63.100 0.013 0.000 0.803 267 P CB -0.085 31.617 31.700 0.003 0.000 0.782 268 L N -2.221 119.090 121.223 0.147 0.000 2.275 268 L HA -0.044 4.296 4.340 -0.000 0.000 0.215 268 L C 2.774 179.792 176.870 0.246 0.000 1.119 268 L CA 1.068 56.019 54.840 0.186 0.000 0.790 268 L CB -1.097 41.115 42.059 0.255 0.000 0.919 268 L HN 0.079 nan 8.230 nan 0.000 0.443 269 W N 1.875 123.249 121.300 0.123 0.000 2.363 269 W HA -0.237 4.423 4.660 -0.000 0.000 0.296 269 W C 2.575 179.216 176.519 0.204 0.000 1.212 269 W CA 1.854 59.326 57.345 0.212 0.000 1.260 269 W CB 0.056 29.727 29.460 0.352 0.000 1.131 269 W HN 0.351 nan 8.180 nan 0.000 0.530 270 S N -0.193 115.566 115.700 0.099 0.000 2.481 270 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 270 S C 1.525 176.051 174.600 -0.124 0.000 0.996 270 S CA 0.957 59.078 58.200 -0.132 0.000 0.942 270 S CB -0.481 62.624 63.200 -0.158 0.000 0.768 270 S HN 0.096 nan 8.310 nan 0.000 0.520 271 I N 1.901 122.433 120.570 -0.063 0.000 2.522 271 I HA 0.109 4.279 4.170 -0.000 0.000 0.240 271 I C 2.688 178.730 176.117 -0.124 0.000 1.078 271 I CA 0.742 61.990 61.300 -0.086 0.000 1.422 271 I CB -1.520 36.452 38.000 -0.047 0.000 1.188 271 I HN 0.311 nan 8.210 nan 0.000 0.442 272 E N 1.523 121.659 120.200 -0.106 0.000 2.017 272 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 272 E C 2.251 178.666 176.600 -0.309 0.000 0.997 272 E CA 1.549 57.864 56.400 -0.142 0.000 0.804 272 E CB -0.145 29.525 29.700 -0.050 0.000 0.757 272 E HN 0.421 nan 8.360 nan 0.000 0.448 273 A N 1.464 124.074 122.820 -0.351 0.000 2.019 273 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 273 A C 2.070 179.324 177.584 -0.550 0.000 1.164 273 A CA 1.697 53.387 52.037 -0.579 0.000 0.644 273 A CB -0.414 18.264 19.000 -0.536 0.000 0.805 273 A HN 0.039 nan 8.150 nan 0.000 0.449 274 R N 0.840 121.157 120.500 -0.304 0.000 2.066 274 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 274 R C 2.094 178.202 176.300 -0.319 0.000 1.131 274 R CA 1.974 57.943 56.100 -0.219 0.000 0.955 274 R CB -0.769 29.462 30.300 -0.116 0.000 0.851 274 R HN 0.678 nan 8.270 nan 0.000 0.432 275 N N -0.072 118.426 118.700 -0.337 0.000 2.069 275 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 275 N C 1.578 176.815 175.510 -0.456 0.000 1.031 275 N CA 1.728 54.565 53.050 -0.354 0.000 0.852 275 N CB -0.163 38.148 38.487 -0.293 0.000 1.018 275 N HN 0.357 nan 8.380 nan 0.000 0.423 276 A N 1.058 123.499 122.820 -0.633 0.000 1.903 276 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 276 A C 2.445 179.704 177.584 -0.542 0.000 1.191 276 A CA 2.300 53.873 52.037 -0.773 0.000 0.638 276 A CB -1.121 16.836 19.000 -1.738 0.000 0.823 276 A HN 0.546 nan 8.150 nan 0.000 0.451 277 A N -0.371 122.172 122.820 -0.461 0.000 1.877 277 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 277 A C 2.161 179.514 177.584 -0.386 0.000 1.186 277 A CA 1.527 53.372 52.037 -0.319 0.000 0.620 277 A CB -0.626 18.210 19.000 -0.273 0.000 0.822 277 A HN 0.501 nan 8.150 nan 0.000 0.443 278 I N -0.263 120.074 120.570 -0.389 0.000 2.099 278 I HA -0.341 3.829 4.170 -0.000 0.000 0.239 278 I C 3.027 178.848 176.117 -0.493 0.000 1.066 278 I CA 1.396 62.447 61.300 -0.415 0.000 1.324 278 I CB -0.343 37.403 38.000 -0.422 0.000 1.037 278 I HN 0.372 nan 8.210 nan 0.000 0.401 279 A N 0.483 122.972 122.820 -0.552 0.000 1.877 279 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 279 A C 1.955 179.256 177.584 -0.471 0.000 1.186 279 A CA 1.898 53.568 52.037 -0.613 0.000 0.620 279 A CB -0.588 18.127 19.000 -0.475 0.000 0.822 279 A HN 0.489 nan 8.150 nan 0.000 0.443 280 N N -0.181 118.204 118.700 -0.525 0.000 2.353 280 N HA 0.033 4.773 4.740 -0.000 0.000 0.185 280 N C -0.332 174.820 175.510 -0.596 0.000 1.098 280 N CA 0.806 53.480 53.050 -0.628 0.000 0.872 280 N CB 0.197 38.024 38.487 -1.100 0.000 0.970 280 N HN 0.277 nan 8.380 nan 0.000 0.467 281 S N 0.617 116.065 115.700 -0.421 0.000 3.572 281 S HA -0.190 4.280 4.470 -0.000 0.000 0.394 281 S C -0.518 173.974 174.600 -0.180 0.000 0.923 281 S CA 0.629 58.702 58.200 -0.213 0.000 1.291 281 S CB -2.143 61.047 63.200 -0.017 0.000 0.914 281 S HN 0.659 nan 8.310 nan 0.000 0.545 282 Y N -3.412 116.796 120.300 -0.154 0.000 2.705 282 Y HA 0.805 5.355 4.550 -0.000 0.000 0.332 282 Y C -0.375 175.359 175.900 -0.276 0.000 1.221 282 Y CA -2.175 55.836 58.100 -0.148 0.000 1.059 282 Y CB 0.628 39.091 38.460 0.005 0.000 1.298 282 Y HN -0.041 nan 8.280 nan 0.000 0.459 283 F N 0.910 120.925 119.950 0.108 0.000 2.389 283 F HA 0.519 5.046 4.527 -0.000 0.000 0.337 283 F C 0.342 176.038 175.800 -0.175 0.000 1.112 283 F CA 0.103 58.047 58.000 -0.092 0.000 1.192 283 F CB 1.647 40.551 39.000 -0.161 0.000 1.185 283 F HN 0.390 nan 8.300 nan 0.000 0.552 284 T N 2.347 116.883 114.554 -0.029 0.000 2.879 284 T HA 0.496 4.846 4.350 -0.000 0.000 0.290 284 T C -0.928 173.643 174.700 -0.215 0.000 0.993 284 T CA -0.569 61.431 62.100 -0.167 0.000 0.975 284 T CB 1.424 70.136 68.868 -0.260 0.000 0.981 284 T HN 0.275 nan 8.240 nan 0.000 0.439 285 V N 6.305 126.083 119.914 -0.227 0.000 2.313 285 V HA 0.321 4.441 4.120 -0.000 0.000 0.262 285 V C -2.361 173.686 176.094 -0.079 0.000 1.011 285 V CA -1.815 60.391 62.300 -0.156 0.000 0.858 285 V CB 0.725 32.480 31.823 -0.113 0.000 1.104 285 V HN 0.634 nan 8.190 nan 0.000 0.456 286 P HA 0.407 nan 4.420 nan 0.000 0.281 286 P C -0.487 176.913 177.300 0.168 0.000 1.286 286 P CA 0.114 63.108 63.100 -0.175 0.000 0.772 286 P CB 1.270 32.494 31.700 -0.793 0.000 0.862 287 I N 3.628 124.383 120.570 0.310 0.000 2.525 287 I HA 0.445 4.615 4.170 -0.000 0.000 0.301 287 I C 0.453 176.736 176.117 0.276 0.000 0.992 287 I CA -0.585 60.887 61.300 0.286 0.000 1.162 287 I CB 1.641 39.731 38.000 0.151 0.000 1.332 287 I HN 0.266 nan 8.210 nan 0.000 0.458 288 N N 3.653 122.413 118.700 0.099 0.000 2.277 288 N HA 0.391 5.130 4.740 -0.000 0.000 0.286 288 N C -0.776 174.616 175.510 -0.197 0.000 1.140 288 N CA -0.779 52.155 53.050 -0.195 0.000 0.799 288 N CB 2.142 40.242 38.487 -0.644 0.000 1.596 288 N HN 0.439 nan 8.380 nan 0.000 0.473 289 R N 0.472 120.791 120.500 -0.303 0.000 2.873 289 R HA 0.262 4.602 4.340 -0.000 0.000 0.267 289 R C -0.668 175.527 176.300 -0.175 0.000 1.009 289 R CA 0.179 56.080 56.100 -0.333 0.000 1.152 289 R CB 0.373 30.228 30.300 -0.741 0.000 1.047 289 R HN 0.337 nan 8.270 nan 0.000 0.470 290 V N 1.406 121.259 119.914 -0.101 0.000 2.962 290 V HA 0.679 4.799 4.120 -0.000 0.000 0.313 290 V C -0.028 176.130 176.094 0.106 0.000 1.099 290 V CA 0.650 62.970 62.300 0.035 0.000 0.971 290 V CB 1.762 33.607 31.823 0.037 0.000 1.028 290 V HN 1.104 nan 8.190 nan 0.000 0.430 291 G N 2.854 111.748 108.800 0.157 0.000 2.728 291 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.294 291 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.294 291 G C -0.211 174.835 174.900 0.244 0.000 1.342 291 G CA -0.002 45.195 45.100 0.161 0.000 0.866 291 G HN 1.304 nan 8.290 nan 0.000 0.534 292 T N 0.046 114.703 114.554 0.172 0.000 2.829 292 T HA 0.648 4.998 4.350 -0.000 0.000 0.280 292 T C -0.332 174.464 174.700 0.159 0.000 0.999 292 T CA -0.096 62.088 62.100 0.141 0.000 0.983 292 T CB 1.256 70.156 68.868 0.054 0.000 0.968 292 T HN 0.599 nan 8.240 nan 0.000 0.446 293 E N 2.888 123.204 120.200 0.193 0.000 2.227 293 E HA 0.567 4.917 4.350 -0.000 0.000 0.268 293 E C -0.522 176.142 176.600 0.107 0.000 0.907 293 E CA -0.806 55.697 56.400 0.172 0.000 0.786 293 E CB 2.144 32.003 29.700 0.265 0.000 1.191 293 E HN 0.756 nan 8.360 nan 0.000 0.411 313 P HA 0.626 nan 4.420 nan 0.000 0.301 313 P C -1.101 176.099 177.300 -0.166 0.000 1.337 313 P CA -0.774 62.274 63.100 -0.087 0.000 0.889 313 P CB 1.213 32.930 31.700 0.027 0.000 1.050 314 F N 2.540 122.476 119.950 -0.023 0.000 2.462 314 F HA 0.087 4.614 4.527 -0.000 0.000 0.360 314 F C 1.323 177.037 175.800 -0.144 0.000 1.134 314 F CA -0.557 57.352 58.000 -0.153 0.000 1.148 314 F CB 0.345 39.249 39.000 -0.160 0.000 1.147 314 F HN 0.361 nan 8.300 nan 0.000 0.550 315 Y N 1.976 122.287 120.300 0.019 0.000 2.465 315 Y HA 0.437 4.987 4.550 -0.000 0.000 0.311 315 Y C 1.259 177.127 175.900 -0.053 0.000 1.204 315 Y CA -0.807 57.275 58.100 -0.030 0.000 1.272 315 Y CB -1.085 37.338 38.460 -0.063 0.000 1.083 315 Y HN 0.703 nan 8.280 nan 0.000 0.508 316 G N 1.177 109.921 108.800 -0.093 0.000 2.698 316 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.337 316 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.337 316 G C 0.759 175.703 174.900 0.074 0.000 1.286 316 G CA 1.536 46.624 45.100 -0.020 0.000 1.000 316 G HN 1.072 nan 8.290 nan 0.000 0.547 317 S N -1.345 114.497 115.700 0.236 0.000 3.748 317 S HA -0.182 4.288 4.470 -0.000 0.000 0.329 317 S C 0.544 175.541 174.600 0.663 0.000 1.104 317 S CA 1.122 59.565 58.200 0.406 0.000 0.954 317 S CB -1.803 61.674 63.200 0.462 0.000 0.910 317 S HN 1.776 nan 8.310 nan 0.000 0.494 318 S N 1.302 117.299 115.700 0.495 0.000 2.568 318 S HA 0.506 4.976 4.470 -0.000 0.000 0.282 318 S C -0.019 174.883 174.600 0.503 0.000 1.338 318 S CA 0.222 58.723 58.200 0.501 0.000 1.045 318 S CB 0.215 63.595 63.200 0.299 0.000 0.873 318 S HN 0.756 nan 8.310 nan 0.000 0.516 319 Y N -1.602 118.836 120.300 0.229 0.000 2.725 319 Y HA 0.759 5.308 4.550 -0.000 0.000 0.333 319 Y C -1.505 174.467 175.900 0.120 0.000 1.242 319 Y CA -1.474 56.716 58.100 0.150 0.000 1.059 319 Y CB 0.540 39.071 38.460 0.118 0.000 1.306 319 Y HN 0.295 nan 8.280 nan 0.000 0.454 320 V N 1.485 121.557 119.914 0.264 0.000 2.555 320 V HA 0.902 5.022 4.120 -0.000 0.000 0.302 320 V C -0.310 175.951 176.094 0.277 0.000 1.038 320 V CA -0.423 61.984 62.300 0.177 0.000 0.887 320 V CB 1.217 33.231 31.823 0.318 0.000 0.991 320 V HN 1.130 nan 8.190 nan 0.000 0.434 321 A N 3.161 126.016 122.820 0.057 0.000 2.337 321 A HA 0.957 5.277 4.320 -0.000 0.000 0.329 321 A C -0.072 177.384 177.584 -0.213 0.000 1.146 321 A CA -0.320 51.713 52.037 -0.006 0.000 0.800 321 A CB 1.468 20.451 19.000 -0.029 0.000 1.220 321 A HN 1.315 nan 8.150 nan 0.000 0.472 322 A N 2.881 125.458 122.820 -0.404 0.000 2.306 322 A HA 0.788 5.108 4.320 -0.000 0.000 0.330 322 A C -1.705 175.558 177.584 -0.536 0.000 1.146 322 A CA -1.835 49.768 52.037 -0.724 0.000 0.827 322 A CB 0.529 18.980 19.000 -0.915 0.000 1.178 322 A HN 0.540 nan 8.150 nan 0.000 0.490 323 P HA -0.164 nan 4.420 nan 0.000 0.221 323 P C 0.304 177.496 177.300 -0.179 0.000 1.145 323 P CA 1.624 64.493 63.100 -0.385 0.000 0.795 323 P CB 0.005 31.472 31.700 -0.389 0.000 0.775 324 D N -1.658 118.678 120.400 -0.108 0.000 2.349 324 D HA 0.083 4.723 4.640 -0.000 0.000 0.215 324 D C 1.538 177.915 176.300 0.129 0.000 1.016 324 D CA 0.862 54.974 54.000 0.186 0.000 0.870 324 D CB -0.631 40.275 40.800 0.177 0.000 0.917 324 D HN 0.263 nan 8.370 nan 0.000 0.524 325 G N -0.110 108.655 108.800 -0.058 0.000 2.253 325 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.209 325 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.209 325 G C 0.415 175.308 174.900 -0.012 0.000 0.997 325 G CA 0.179 45.245 45.100 -0.056 0.000 0.640 325 G HN 0.760 nan 8.290 nan 0.000 0.496 326 S N 0.072 115.783 115.700 0.020 0.000 2.600 326 S HA 0.744 5.214 4.470 -0.000 0.000 0.265 326 S C 0.116 174.787 174.600 0.119 0.000 1.325 326 S CA 0.554 58.822 58.200 0.113 0.000 1.002 326 S CB 1.575 64.906 63.200 0.219 0.000 0.921 326 S HN 1.538 nan 8.310 nan 0.000 0.554 327 R N -0.638 120.032 120.500 0.283 0.000 2.594 327 R HA 0.489 4.829 4.340 -0.000 0.000 0.265 327 R C -1.320 175.226 176.300 0.410 0.000 1.070 327 R CA -0.731 55.582 56.100 0.355 0.000 0.909 327 R CB 0.375 30.800 30.300 0.209 0.000 1.243 327 R HN 0.494 nan 8.270 nan 0.000 0.455 328 T N 4.539 119.350 114.554 0.428 0.000 2.940 328 T HA 0.161 4.511 4.350 -0.000 0.000 0.309 328 T C -2.057 172.658 174.700 0.024 0.000 1.056 328 T CA -0.443 61.680 62.100 0.038 0.000 1.137 328 T CB 0.390 69.302 68.868 0.074 0.000 0.976 328 T HN 0.473 nan 8.240 nan 0.000 0.547 329 P HA 0.056 nan 4.420 nan 0.000 0.269 329 P C -0.333 176.993 177.300 0.043 0.000 1.211 329 P CA -0.140 62.901 63.100 -0.098 0.000 0.781 329 P CB 0.409 31.892 31.700 -0.361 0.000 0.877 330 S N 0.656 116.453 115.700 0.162 0.000 2.610 330 S HA 0.306 4.776 4.470 -0.000 0.000 0.273 330 S C 0.762 175.495 174.600 0.222 0.000 1.274 330 S CA -0.585 57.760 58.200 0.242 0.000 1.023 330 S CB 0.071 63.428 63.200 0.262 0.000 0.962 330 S HN 0.239 nan 8.310 nan 0.000 0.523 331 L N 1.314 122.692 121.223 0.259 0.000 2.425 331 L HA 0.237 4.577 4.340 -0.000 0.000 0.225 331 L C 1.231 178.219 176.870 0.197 0.000 1.222 331 L CA -0.307 54.666 54.840 0.222 0.000 0.832 331 L CB 0.088 42.279 42.059 0.220 0.000 1.238 331 L HN 0.596 nan 8.230 nan 0.000 0.533 332 S N -0.474 115.326 115.700 0.166 0.000 2.584 332 S HA 0.074 4.544 4.470 -0.000 0.000 0.270 332 S C 1.023 175.713 174.600 0.149 0.000 1.346 332 S CA -0.437 57.849 58.200 0.143 0.000 1.018 332 S CB 0.570 63.843 63.200 0.122 0.000 0.899 332 S HN 0.626 nan 8.310 nan 0.000 0.542 333 R N 1.032 121.615 120.500 0.139 0.000 2.310 333 R HA 0.183 4.523 4.340 -0.000 0.000 0.202 333 R C -0.331 176.047 176.300 0.131 0.000 0.933 333 R CA 0.713 56.904 56.100 0.151 0.000 1.054 333 R CB -0.319 30.070 30.300 0.149 0.000 0.985 333 R HN 0.716 nan 8.270 nan 0.000 0.489 334 D N -0.817 119.650 120.400 0.111 0.000 2.480 334 D HA 0.112 4.752 4.640 -0.000 0.000 0.276 334 D C -0.130 176.226 176.300 0.094 0.000 1.294 334 D CA -0.323 53.737 54.000 0.099 0.000 0.829 334 D CB 0.181 41.034 40.800 0.088 0.000 1.242 334 D HN -0.090 nan 8.370 nan 0.000 0.513 335 K N 0.692 121.152 120.400 0.100 0.000 2.259 335 K HA 0.322 4.642 4.320 -0.000 0.000 0.252 335 K C -1.012 175.658 176.600 0.116 0.000 0.936 335 K CA -0.813 55.537 56.287 0.105 0.000 0.810 335 K CB 1.708 34.271 32.500 0.105 0.000 1.143 335 K HN -0.129 nan 8.250 nan 0.000 0.427 336 D N 0.926 121.400 120.400 0.123 0.000 2.525 336 D HA 0.147 4.787 4.640 -0.000 0.000 0.235 336 D C 0.137 176.552 176.300 0.192 0.000 1.137 336 D CA 0.982 55.057 54.000 0.125 0.000 0.868 336 D CB 0.857 41.737 40.800 0.132 0.000 1.180 336 D HN 0.634 nan 8.370 nan 0.000 0.465 337 G N 0.386 109.274 108.800 0.146 0.000 2.696 337 G HA2 0.516 4.476 3.960 -0.000 0.000 0.295 337 G HA3 0.516 4.476 3.960 -0.000 0.000 0.295 337 G C -1.827 173.166 174.900 0.156 0.000 1.398 337 G CA -0.728 44.499 45.100 0.212 0.000 0.920 337 G HN 0.375 nan 8.290 nan 0.000 0.492 338 L N 1.589 122.961 121.223 0.249 0.000 2.343 338 L HA 0.746 5.086 4.340 -0.000 0.000 0.278 338 L C -1.245 175.718 176.870 0.157 0.000 0.996 338 L CA -1.028 53.909 54.840 0.162 0.000 0.831 338 L CB 1.580 43.777 42.059 0.230 0.000 1.232 338 L HN 0.438 nan 8.230 nan 0.000 0.413 339 L N 6.551 127.856 121.223 0.137 0.000 2.257 339 L HA 0.579 4.919 4.340 -0.000 0.000 0.290 339 L C -0.939 176.006 176.870 0.125 0.000 1.044 339 L CA -0.032 54.907 54.840 0.165 0.000 0.810 339 L CB 1.349 43.532 42.059 0.206 0.000 1.193 339 L HN 0.452 nan 8.230 nan 0.000 0.425 340 V N 6.161 126.132 119.914 0.096 0.000 2.370 340 V HA 0.571 4.691 4.120 -0.000 0.000 0.279 340 V C -0.384 175.748 176.094 0.064 0.000 1.029 340 V CA -0.531 61.797 62.300 0.047 0.000 0.870 340 V CB 1.582 33.398 31.823 -0.011 0.000 0.984 340 V HN 0.594 nan 8.190 nan 0.000 0.451 341 V N 5.396 125.352 119.914 0.070 0.000 2.623 341 V HA 0.687 4.807 4.120 -0.000 0.000 0.304 341 V C -0.444 175.661 176.094 0.019 0.000 1.054 341 V CA -0.447 61.893 62.300 0.065 0.000 0.882 341 V CB 1.967 33.884 31.823 0.156 0.000 1.002 341 V HN 1.060 nan 8.190 nan 0.000 0.424 342 E N 6.758 126.949 120.200 -0.016 0.000 2.216 342 E HA 0.722 5.072 4.350 -0.000 0.000 0.279 342 E C -1.213 175.399 176.600 0.019 0.000 0.997 342 E CA -0.825 55.561 56.400 -0.024 0.000 0.817 342 E CB 1.812 31.489 29.700 -0.038 0.000 1.096 342 E HN 0.836 nan 8.360 nan 0.000 0.393 343 L N 0.338 121.548 121.223 -0.023 0.000 2.376 343 L HA 0.621 4.961 4.340 -0.000 0.000 0.258 343 L C -0.950 175.913 176.870 -0.012 0.000 1.013 343 L CA -1.182 53.655 54.840 -0.006 0.000 0.822 343 L CB 1.813 43.626 42.059 -0.410 0.000 1.388 343 L HN 0.376 nan 8.230 nan 0.000 0.413 344 D N 0.967 121.441 120.400 0.125 0.000 2.412 344 D HA 0.371 5.011 4.640 -0.000 0.000 0.224 344 D C 0.757 177.181 176.300 0.207 0.000 1.093 344 D CA -0.099 53.983 54.000 0.137 0.000 0.850 344 D CB 1.344 42.238 40.800 0.156 0.000 1.046 344 D HN 0.718 nan 8.370 nan 0.000 0.507 345 L N 3.093 124.401 121.223 0.142 0.000 2.450 345 L HA -0.144 4.196 4.340 -0.000 0.000 0.224 345 L C 1.377 178.385 176.870 0.230 0.000 1.149 345 L CA 0.478 55.446 54.840 0.213 0.000 0.816 345 L CB -0.170 41.969 42.059 0.133 0.000 0.932 345 L HN 0.327 nan 8.230 nan 0.000 0.449 346 N N -0.085 118.719 118.700 0.174 0.000 2.459 346 N HA -0.136 4.604 4.740 -0.000 0.000 0.181 346 N C 1.698 177.287 175.510 0.132 0.000 1.046 346 N CA 0.548 53.678 53.050 0.133 0.000 0.904 346 N CB -0.184 38.361 38.487 0.097 0.000 0.964 346 N HN 0.196 nan 8.380 nan 0.000 0.444 347 L N 0.755 122.083 121.223 0.176 0.000 2.127 347 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 347 L C 1.824 178.730 176.870 0.060 0.000 1.089 347 L CA 1.326 56.237 54.840 0.118 0.000 0.757 347 L CB -0.662 41.484 42.059 0.145 0.000 0.899 347 L HN 0.137 nan 8.230 nan 0.000 0.434 348 C N -0.550 118.807 119.300 0.096 0.000 2.440 348 C HA -0.221 4.239 4.460 -0.000 0.000 0.282 348 C C 2.870 177.903 174.990 0.072 0.000 1.223 348 C CA 1.347 60.407 59.018 0.070 0.000 1.744 348 C CB -1.125 26.704 27.740 0.147 0.000 2.061 348 C HN 0.628 nan 8.230 nan 0.000 0.456 349 R N 0.600 121.150 120.500 0.084 0.000 2.091 349 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 349 R C 2.251 178.587 176.300 0.061 0.000 1.136 349 R CA 1.926 58.068 56.100 0.069 0.000 0.959 349 R CB -0.446 29.894 30.300 0.065 0.000 0.856 349 R HN 0.649 nan 8.270 nan 0.000 0.437 350 Q N -0.378 119.457 119.800 0.060 0.000 2.096 350 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 350 Q C 2.160 178.205 176.000 0.075 0.000 0.982 350 Q CA 1.869 57.701 55.803 0.049 0.000 0.850 350 Q CB 0.035 28.790 28.738 0.029 0.000 0.901 350 Q HN 0.226 nan 8.270 nan 0.000 0.422 351 V N 0.902 120.877 119.914 0.100 0.000 2.427 351 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 351 V C 1.950 178.145 176.094 0.168 0.000 1.051 351 V CA 1.631 64.054 62.300 0.204 0.000 1.048 351 V CB -0.307 31.667 31.823 0.252 0.000 0.666 351 V HN 0.293 nan 8.190 nan 0.000 0.456 352 K N -0.205 120.246 120.400 0.086 0.000 2.103 352 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 352 K C 1.801 178.407 176.600 0.010 0.000 1.048 352 K CA 1.705 58.013 56.287 0.035 0.000 0.930 352 K CB -0.221 32.304 32.500 0.042 0.000 0.716 352 K HN 0.477 nan 8.250 nan 0.000 0.444 353 D N -0.256 120.167 120.400 0.039 0.000 2.234 353 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 353 D C 1.582 177.899 176.300 0.029 0.000 0.962 353 D CA 0.767 54.783 54.000 0.027 0.000 0.855 353 D CB 0.014 40.838 40.800 0.040 0.000 0.951 353 D HN 0.092 nan 8.370 nan 0.000 0.500 354 F N -0.153 119.724 119.950 -0.123 0.000 2.220 354 F HA -0.007 4.520 4.527 -0.000 0.000 0.290 354 F C 1.970 177.605 175.800 -0.275 0.000 1.080 354 F CA 0.831 58.700 58.000 -0.218 0.000 1.318 354 F CB -0.142 38.673 39.000 -0.308 0.000 1.063 354 F HN -0.099 nan 8.300 nan 0.000 0.498 355 W N 1.044 122.038 121.300 -0.509 0.000 2.476 355 W HA 0.207 4.867 4.660 -0.000 0.000 0.281 355 W C 1.670 177.727 176.519 -0.770 0.000 1.230 355 W CA 1.875 58.716 57.345 -0.841 0.000 1.287 355 W CB -1.076 27.638 29.460 -1.243 0.000 1.108 355 W HN 0.288 nan 8.180 nan 0.000 0.567 356 G N 0.594 109.212 108.800 -0.304 0.000 2.273 356 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.280 356 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.280 356 G C 0.519 175.368 174.900 -0.086 0.000 1.047 356 G CA 0.243 45.242 45.100 -0.168 0.000 0.869 356 G HN 0.317 nan 8.290 nan 0.000 0.502 357 F N -0.278 119.680 119.950 0.012 0.000 2.186 357 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 357 F C 2.830 178.602 175.800 -0.048 0.000 1.090 357 F CA 1.267 59.236 58.000 -0.051 0.000 1.307 357 F CB -0.084 38.841 39.000 -0.125 0.000 1.019 357 F HN 0.198 nan 8.300 nan 0.000 0.489 358 R N 0.026 120.610 120.500 0.140 0.000 2.200 358 R HA -0.023 4.316 4.340 -0.000 0.000 0.208 358 R C 2.043 178.375 176.300 0.053 0.000 1.033 358 R CA 0.641 56.786 56.100 0.074 0.000 1.000 358 R CB -0.639 29.694 30.300 0.054 0.000 0.906 358 R HN 0.402 nan 8.270 nan 0.000 0.462 359 M N 1.515 121.142 119.600 0.044 0.000 2.319 359 M HA -0.073 4.407 4.480 -0.000 0.000 0.265 359 M C 0.481 176.804 176.300 0.038 0.000 1.068 359 M CA 1.629 56.947 55.300 0.029 0.000 1.118 359 M CB 0.134 32.739 32.600 0.008 0.000 1.395 359 M HN 0.003 nan 8.290 nan 0.000 0.435 360 T N -2.575 112.015 114.554 0.059 0.000 3.228 360 T HA 0.220 4.570 4.350 -0.000 0.000 0.278 360 T C 1.080 175.827 174.700 0.077 0.000 1.014 360 T CA -0.429 61.710 62.100 0.066 0.000 0.904 360 T CB 0.312 69.225 68.868 0.075 0.000 1.110 360 T HN 0.435 nan 8.240 nan 0.000 0.541 361 Q N 1.571 121.411 119.800 0.067 0.000 2.172 361 Q HA 0.098 4.438 4.340 -0.000 0.000 0.200 361 Q C 0.393 176.473 176.000 0.134 0.000 0.964 361 Q CA 0.391 56.226 55.803 0.054 0.000 0.855 361 Q CB -0.069 28.679 28.738 0.017 0.000 0.918 361 Q HN 0.481 nan 8.270 nan 0.000 0.444 362 R N -0.880 119.693 120.500 0.121 0.000 3.422 362 R HA -0.190 4.150 4.340 -0.000 0.000 0.267 362 R C 0.858 177.270 176.300 0.187 0.000 1.074 362 R CA 0.193 56.370 56.100 0.129 0.000 0.718 362 R CB -2.476 27.892 30.300 0.115 0.000 1.157 362 R HN 0.119 nan 8.270 nan 0.000 0.440 363 V N -0.147 119.847 119.914 0.134 0.000 2.278 363 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 363 V C -0.415 175.729 176.094 0.083 0.000 1.062 363 V CA 2.423 64.795 62.300 0.119 0.000 1.038 363 V CB -0.959 30.900 31.823 0.060 0.000 0.646 363 V HN 0.330 nan 8.190 nan 0.000 0.447 364 P HA -0.177 nan 4.420 nan 0.000 0.216 364 P C 1.946 179.220 177.300 -0.044 0.000 1.153 364 P CA 1.325 64.425 63.100 0.000 0.000 0.858 364 P CB -0.130 31.565 31.700 -0.008 0.000 0.789 365 L N -1.904 119.263 121.223 -0.093 0.000 2.046 365 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 365 L C 2.195 178.840 176.870 -0.373 0.000 1.077 365 L CA 1.873 56.569 54.840 -0.240 0.000 0.747 365 L CB -1.300 40.551 42.059 -0.346 0.000 0.896 365 L HN -0.070 nan 8.230 nan 0.000 0.432 366 Y N -0.438 119.719 120.300 -0.238 0.000 2.337 366 Y HA 0.022 4.572 4.550 -0.000 0.000 0.293 366 Y C 2.562 178.196 175.900 -0.443 0.000 1.123 366 Y CA 0.994 58.795 58.100 -0.497 0.000 1.201 366 Y CB -0.727 37.438 38.460 -0.493 0.000 1.011 366 Y HN 0.308 nan 8.280 nan 0.000 0.545 367 A N 0.317 123.122 122.820 -0.025 0.000 1.892 367 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 367 A C 2.052 179.644 177.584 0.013 0.000 1.188 367 A CA 2.266 54.330 52.037 0.045 0.000 0.631 367 A CB -0.669 18.356 19.000 0.041 0.000 0.822 367 A HN 0.428 nan 8.150 nan 0.000 0.447 368 E N -0.301 119.869 120.200 -0.050 0.000 2.072 368 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 368 E C 2.246 178.816 176.600 -0.049 0.000 0.985 368 E CA 1.467 57.841 56.400 -0.043 0.000 0.801 368 E CB -0.398 29.265 29.700 -0.061 0.000 0.750 368 E HN 0.423 nan 8.360 nan 0.000 0.452 369 S N -0.927 114.686 115.700 -0.146 0.000 2.370 369 S HA -0.081 4.389 4.470 -0.000 0.000 0.226 369 S C 1.616 176.227 174.600 0.019 0.000 1.033 369 S CA 1.126 59.248 58.200 -0.130 0.000 1.011 369 S CB -0.392 62.622 63.200 -0.310 0.000 0.852 369 S HN 0.382 nan 8.310 nan 0.000 0.457 370 F N 1.333 121.293 119.950 0.017 0.000 2.293 370 F HA 0.011 4.538 4.527 -0.000 0.000 0.297 370 F C 2.438 178.207 175.800 -0.052 0.000 1.089 370 F CA 0.619 58.610 58.000 -0.015 0.000 1.377 370 F CB -0.073 38.940 39.000 0.021 0.000 1.051 370 F HN 0.154 nan 8.300 nan 0.000 0.511 371 K N 0.925 121.419 120.400 0.157 0.000 2.025 371 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 371 K C 1.961 178.586 176.600 0.041 0.000 1.049 371 K CA 1.176 57.509 56.287 0.077 0.000 0.933 371 K CB 0.018 32.553 32.500 0.059 0.000 0.714 371 K HN 0.001 nan 8.250 nan 0.000 0.438 372 K N 0.624 121.054 120.400 0.050 0.000 2.057 372 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 372 K C 2.131 178.731 176.600 -0.001 0.000 1.049 372 K CA 1.372 57.708 56.287 0.082 0.000 0.931 372 K CB -0.573 32.006 32.500 0.131 0.000 0.714 372 K HN 0.299 nan 8.250 nan 0.000 0.440 373 A N 1.526 124.201 122.820 -0.241 0.000 1.969 373 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 373 A C 2.190 179.328 177.584 -0.744 0.000 1.169 373 A CA 2.018 53.404 52.037 -1.085 0.000 0.635 373 A CB -0.474 18.100 19.000 -0.710 0.000 0.810 373 A HN 0.417 nan 8.150 nan 0.000 0.445 374 S N -0.415 115.129 115.700 -0.259 0.000 2.528 374 S HA 0.088 4.558 4.470 -0.000 0.000 0.219 374 S C 0.523 175.135 174.600 0.020 0.000 0.985 374 S CA -0.115 58.016 58.200 -0.116 0.000 0.914 374 S CB -0.133 63.039 63.200 -0.045 0.000 0.776 374 S HN 0.634 nan 8.310 nan 0.000 0.526 375 E N 0.739 120.971 120.200 0.053 0.000 2.392 375 E HA 0.192 4.542 4.350 -0.000 0.000 0.259 375 E C 0.588 177.365 176.600 0.294 0.000 1.108 375 E CA -0.206 56.302 56.400 0.180 0.000 0.916 375 E CB 0.378 30.147 29.700 0.115 0.000 0.989 375 E HN 0.477 nan 8.360 nan 0.000 0.432 376 H N 1.270 120.385 119.070 0.074 0.000 2.395 376 H HA -0.033 4.523 4.556 -0.000 0.000 0.299 376 H C 1.662 177.059 175.328 0.115 0.000 1.070 376 H CA 0.418 56.517 56.048 0.084 0.000 1.356 376 H CB 0.230 30.025 29.762 0.054 0.000 1.401 376 H HN 0.640 nan 8.280 nan 0.000 0.524 377 G N 0.841 109.783 108.800 0.237 0.000 3.155 377 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.213 377 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.213 377 G C 0.034 175.049 174.900 0.192 0.000 1.196 377 G CA -0.470 44.731 45.100 0.168 0.000 0.846 377 G HN 0.161 nan 8.290 nan 0.000 0.516 378 F N 1.540 121.532 119.950 0.071 0.000 2.519 378 F HA 0.300 4.827 4.527 -0.000 0.000 0.381 378 F C 0.461 176.287 175.800 0.043 0.000 1.076 378 F CA -0.753 57.282 58.000 0.058 0.000 1.095 378 F CB 0.307 39.345 39.000 0.063 0.000 1.046 378 F HN -0.158 nan 8.300 nan 0.000 0.559 379 K N 8.485 128.691 120.400 -0.322 0.000 2.299 379 K HA 0.330 4.650 4.320 -0.000 0.000 0.268 379 K C -2.183 174.020 176.600 -0.662 0.000 1.075 379 K CA -1.815 54.229 56.287 -0.405 0.000 0.936 379 K CB 0.368 32.769 32.500 -0.165 0.000 1.228 379 K HN 0.364 nan 8.250 nan 0.000 0.454 380 P HA -0.077 nan 4.420 nan 0.000 0.268 380 P C -0.646 176.501 177.300 -0.254 0.000 1.208 380 P CA -0.225 62.484 63.100 -0.653 0.000 0.777 380 P CB 0.685 32.139 31.700 -0.409 0.000 0.875 381 Q N 1.412 121.145 119.800 -0.113 0.000 3.026 381 Q HA 0.222 4.562 4.340 -0.000 0.000 0.258 381 Q C -0.541 175.438 176.000 -0.034 0.000 1.388 381 Q CA -0.263 55.511 55.803 -0.048 0.000 1.000 381 Q CB -0.877 27.860 28.738 -0.001 0.000 1.634 381 Q HN 0.371 nan 8.270 nan 0.000 0.571 382 I N 2.211 122.750 120.570 -0.052 0.000 2.353 382 I HA 0.237 4.407 4.170 -0.000 0.000 0.293 382 I C -0.163 175.938 176.117 -0.027 0.000 0.992 382 I CA -0.232 61.048 61.300 -0.032 0.000 1.268 382 I CB 1.389 39.367 38.000 -0.037 0.000 1.387 382 I HN 0.355 nan 8.210 nan 0.000 0.478 383 I N 7.163 127.723 120.570 -0.016 0.000 2.304 383 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 383 I C 0.212 176.322 176.117 -0.012 0.000 1.018 383 I CA -0.522 60.769 61.300 -0.014 0.000 1.260 383 I CB 0.529 38.524 38.000 -0.009 0.000 1.390 383 I HN 0.505 nan 8.210 nan 0.000 0.475 384 K N 4.828 125.220 120.400 -0.013 0.000 2.139 384 K HA 0.355 4.675 4.320 -0.000 0.000 0.243 384 K C -0.305 176.290 176.600 -0.008 0.000 0.983 384 K CA -0.793 55.487 56.287 -0.011 0.000 0.890 384 K CB 1.501 33.993 32.500 -0.013 0.000 1.090 384 K HN 0.489 nan 8.250 nan 0.000 0.445 385 E N 1.031 121.227 120.200 -0.007 0.000 2.290 385 E HA 0.023 4.373 4.350 -0.000 0.000 0.277 385 E C -0.490 176.107 176.600 -0.006 0.000 1.035 385 E CA -0.016 56.381 56.400 -0.005 0.000 0.873 385 E CB 1.126 30.823 29.700 -0.004 0.000 1.029 385 E HN 0.354 nan 8.360 nan 0.000 0.419 386 T N 0.000 114.551 114.554 -0.006 0.000 3.816 386 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 386 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 386 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 386 T HN 0.000 nan 8.240 nan 0.000 0.658