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 1h6t_1_A DATA FIRST_RESID 31 DATA SEQUENCE GPLGSETITV PTPIKQIFSD DAFAETIKDN LKKKSVTDAV TQNELNSIDQ DATA SEQUENCE IIANNSDIKS VQGIQYLPNV TKLFLNGNKL TDIKPLANLK NLGWLFLDEN DATA SEQUENCE KVKDLSSLKD LKKLKSLSLE HNGISDINGL VHLPQLESLY LGNNKITDIT DATA SEQUENCE VLSRLTKLDT LSLEDNQISD IVPLAGLTKL QNLYLSKNHI SDLRALAGLK DATA SEQUENCE NLDVLELFSQ ECLNKPINHQ SNLVVPNTVK NTDGSLVTPE IISDDGDYEK DATA SEQUENCE PNVKWHLPEF TNEVSFIFYQ PVTIGKAKAR FHGRVTQPLK E 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 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 31 G C 0.000 174.895 174.900 -0.008 0.000 0.946 31 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 32 P HA 0.401 nan 4.420 nan 0.000 0.269 32 P C -0.084 177.199 177.300 -0.028 0.000 1.215 32 P CA -0.329 62.758 63.100 -0.020 0.000 0.780 32 P CB 0.596 32.288 31.700 -0.014 0.000 0.898 33 L N 0.843 122.038 121.223 -0.047 0.000 2.453 33 L HA 0.094 4.427 4.340 -0.012 0.000 0.272 33 L C 2.091 178.933 176.870 -0.048 0.000 1.182 33 L CA 0.151 54.962 54.840 -0.049 0.000 0.858 33 L CB 0.093 42.112 42.059 -0.068 0.000 1.120 33 L HN 0.671 nan 8.230 nan 0.000 0.474 34 G N 0.902 109.685 108.800 -0.027 0.000 2.450 34 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.220 34 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.220 34 G C 1.564 176.455 174.900 -0.015 0.000 1.130 34 G CA 0.968 46.062 45.100 -0.010 0.000 0.760 34 G HN 0.758 nan 8.290 nan 0.000 0.557 35 S N -0.074 115.600 115.700 -0.044 0.000 2.507 35 S HA 0.024 4.487 4.470 -0.012 0.000 0.235 35 S C 1.418 175.913 174.600 -0.176 0.000 0.988 35 S CA 1.170 59.335 58.200 -0.059 0.000 0.944 35 S CB 0.008 63.170 63.200 -0.063 0.000 0.762 35 S HN 0.561 nan 8.310 nan 0.000 0.526 36 E N 0.759 120.802 120.200 -0.262 0.000 2.651 36 E HA 0.213 4.555 4.350 -0.012 0.000 0.208 36 E C -0.834 175.538 176.600 -0.380 0.000 0.997 36 E CA -0.148 55.875 56.400 -0.627 0.000 1.020 36 E CB 0.977 30.434 29.700 -0.404 0.000 1.052 36 E HN 0.348 nan 8.360 nan 0.000 0.465 37 T N 1.514 116.077 114.554 0.015 0.000 2.886 37 T HA 0.461 4.804 4.350 -0.012 0.000 0.292 37 T C -0.061 174.818 174.700 0.298 0.000 1.012 37 T CA -0.693 61.529 62.100 0.203 0.000 0.982 37 T CB 1.443 70.359 68.868 0.079 0.000 1.018 37 T HN 0.134 nan 8.240 nan 0.000 0.451 38 I N 0.351 121.056 120.570 0.225 0.000 2.385 38 I HA 0.596 4.759 4.170 -0.012 0.000 0.294 38 I C 1.025 177.170 176.117 0.047 0.000 0.988 38 I CA -0.752 60.590 61.300 0.070 0.000 1.265 38 I CB 1.539 39.496 38.000 -0.071 0.000 1.388 38 I HN 0.705 nan 8.210 nan 0.000 0.480 39 T N 1.671 116.242 114.554 0.028 0.000 3.044 39 T HA 0.354 4.696 4.350 -0.012 0.000 0.260 39 T C 0.344 175.049 174.700 0.008 0.000 1.019 39 T CA 0.063 62.175 62.100 0.021 0.000 0.921 39 T CB -0.333 68.548 68.868 0.021 0.000 1.053 39 T HN 0.661 nan 8.240 nan 0.000 0.533 40 V N -2.463 117.449 119.914 -0.003 0.000 3.007 40 V HA 0.767 4.879 4.120 -0.012 0.000 0.311 40 V C -3.295 172.788 176.094 -0.017 0.000 1.120 40 V CA -3.250 59.045 62.300 -0.008 0.000 0.980 40 V CB 1.629 33.446 31.823 -0.010 0.000 1.033 40 V HN -0.176 nan 8.190 nan 0.000 0.429 41 P HA 0.368 nan 4.420 nan 0.000 0.267 41 P C -0.410 176.873 177.300 -0.029 0.000 1.205 41 P CA 0.538 63.627 63.100 -0.018 0.000 0.765 41 P CB 0.398 32.091 31.700 -0.011 0.000 0.828 42 T N 4.770 119.299 114.554 -0.041 0.000 2.881 42 T HA 0.416 4.759 4.350 -0.012 0.000 0.290 42 T C -2.677 171.998 174.700 -0.042 0.000 1.000 42 T CA -1.760 60.306 62.100 -0.057 0.000 0.978 42 T CB 1.372 70.174 68.868 -0.110 0.000 0.997 42 T HN 0.107 nan 8.240 nan 0.000 0.443 43 P HA 0.185 nan 4.420 nan 0.000 0.264 43 P C 0.888 178.191 177.300 0.005 0.000 1.183 43 P CA -0.011 63.083 63.100 -0.010 0.000 0.763 43 P CB 0.395 32.090 31.700 -0.009 0.000 0.807 44 I N 2.964 123.561 120.570 0.046 0.000 2.151 44 I HA -0.329 3.834 4.170 -0.012 0.000 0.243 44 I C 2.293 178.515 176.117 0.174 0.000 1.080 44 I CA 1.746 63.135 61.300 0.148 0.000 1.339 44 I CB -0.420 37.635 38.000 0.091 0.000 1.039 44 I HN 0.490 nan 8.210 nan 0.000 0.409 45 K N 0.900 121.355 120.400 0.091 0.000 2.211 45 K HA -0.240 4.073 4.320 -0.012 0.000 0.204 45 K C 2.007 178.638 176.600 0.051 0.000 1.047 45 K CA 1.500 57.836 56.287 0.082 0.000 0.935 45 K CB -0.007 32.521 32.500 0.046 0.000 0.728 45 K HN 0.457 nan 8.250 nan 0.000 0.452 46 Q N -0.141 119.661 119.800 0.003 0.000 2.245 46 Q HA -0.015 4.317 4.340 -0.012 0.000 0.201 46 Q C 1.944 177.880 176.000 -0.106 0.000 0.955 46 Q CA 0.947 56.727 55.803 -0.039 0.000 0.870 46 Q CB 0.170 28.875 28.738 -0.055 0.000 0.945 46 Q HN 0.399 nan 8.270 nan 0.000 0.461 47 I N -0.844 119.608 120.570 -0.197 0.000 2.494 47 I HA -0.060 4.103 4.170 -0.012 0.000 0.250 47 I C 0.064 175.876 176.117 -0.508 0.000 1.112 47 I CA 0.433 61.433 61.300 -0.501 0.000 1.438 47 I CB 0.359 37.809 38.000 -0.918 0.000 1.111 47 I HN -0.024 nan 8.210 nan 0.000 0.431 48 F N 1.331 121.297 119.950 0.027 0.000 2.308 48 F HA 0.188 4.708 4.527 -0.012 0.000 0.370 48 F C 1.633 177.497 175.800 0.107 0.000 1.100 48 F CA -0.665 57.407 58.000 0.120 0.000 1.108 48 F CB 0.802 39.843 39.000 0.070 0.000 1.293 48 F HN -0.090 nan 8.300 nan 0.000 0.478 49 S N -0.354 115.474 115.700 0.214 0.000 2.402 49 S HA -0.157 4.306 4.470 -0.012 0.000 0.229 49 S C 0.596 175.287 174.600 0.151 0.000 1.021 49 S CA 0.643 58.926 58.200 0.140 0.000 0.974 49 S CB -0.196 63.060 63.200 0.094 0.000 0.800 49 S HN 0.558 nan 8.310 nan 0.000 0.484 50 D N 1.668 122.191 120.400 0.205 0.000 2.317 50 D HA 0.203 4.835 4.640 -0.012 0.000 0.252 50 D C 0.457 176.865 176.300 0.179 0.000 1.174 50 D CA -0.285 53.818 54.000 0.171 0.000 0.866 50 D CB 1.241 42.147 40.800 0.176 0.000 1.127 50 D HN 0.013 nan 8.370 nan 0.000 0.467 51 D N 3.210 123.680 120.400 0.117 0.000 2.178 51 D HA -0.140 4.493 4.640 -0.012 0.000 0.201 51 D C 1.717 178.068 176.300 0.085 0.000 0.980 51 D CA 1.402 55.456 54.000 0.089 0.000 0.842 51 D CB 0.158 40.992 40.800 0.058 0.000 0.948 51 D HN 0.493 nan 8.370 nan 0.000 0.472 52 A N -0.435 122.447 122.820 0.104 0.000 1.902 52 A HA -0.151 4.162 4.320 -0.012 0.000 0.217 52 A C 2.117 179.790 177.584 0.147 0.000 1.181 52 A CA 1.062 53.161 52.037 0.103 0.000 0.623 52 A CB -0.994 18.068 19.000 0.103 0.000 0.818 52 A HN 0.354 nan 8.150 nan 0.000 0.443 53 F N 0.656 120.615 119.950 0.015 0.000 2.234 53 F HA 0.124 4.644 4.527 -0.012 0.000 0.296 53 F C 2.514 178.253 175.800 -0.102 0.000 1.089 53 F CA 0.443 58.434 58.000 -0.015 0.000 1.343 53 F CB -0.580 38.450 39.000 0.051 0.000 1.040 53 F HN 0.248 nan 8.300 nan 0.000 0.498 54 A N 0.150 122.945 122.820 -0.040 0.000 1.883 54 A HA -0.233 4.080 4.320 -0.012 0.000 0.217 54 A C 2.152 179.609 177.584 -0.212 0.000 1.186 54 A CA 2.019 53.971 52.037 -0.141 0.000 0.624 54 A CB -0.908 18.131 19.000 0.064 0.000 0.822 54 A HN 0.505 nan 8.150 nan 0.000 0.444 55 E N -0.952 119.183 120.200 -0.108 0.000 2.077 55 E HA -0.134 4.209 4.350 -0.012 0.000 0.193 55 E C 2.099 178.607 176.600 -0.153 0.000 0.989 55 E CA 1.571 57.912 56.400 -0.098 0.000 0.800 55 E CB -0.341 29.337 29.700 -0.038 0.000 0.746 55 E HN 0.612 nan 8.360 nan 0.000 0.452 56 T N 1.514 115.958 114.554 -0.184 0.000 2.684 56 T HA -0.161 4.182 4.350 -0.012 0.000 0.267 56 T C 1.816 176.313 174.700 -0.338 0.000 1.036 56 T CA 0.939 62.913 62.100 -0.212 0.000 1.148 56 T CB -0.084 68.688 68.868 -0.160 0.000 0.863 56 T HN 0.084 nan 8.240 nan 0.000 0.436 57 I N 1.509 121.729 120.570 -0.583 0.000 2.252 57 I HA -0.102 4.061 4.170 -0.012 0.000 0.245 57 I C 2.519 178.440 176.117 -0.326 0.000 1.102 57 I CA 1.258 62.195 61.300 -0.605 0.000 1.385 57 I CB -1.097 36.236 38.000 -1.111 0.000 1.064 57 I HN 0.303 nan 8.210 nan 0.000 0.414 58 K N 1.341 121.587 120.400 -0.257 0.000 2.032 58 K HA -0.243 4.069 4.320 -0.012 0.000 0.209 58 K C 1.482 178.013 176.600 -0.115 0.000 1.048 58 K CA 2.034 58.235 56.287 -0.144 0.000 0.927 58 K CB -0.162 32.276 32.500 -0.103 0.000 0.712 58 K HN 0.239 nan 8.250 nan 0.000 0.441 59 D N 0.845 121.173 120.400 -0.119 0.000 2.097 59 D HA -0.175 4.458 4.640 -0.012 0.000 0.197 59 D C 1.847 178.097 176.300 -0.083 0.000 0.984 59 D CA 0.821 54.770 54.000 -0.085 0.000 0.826 59 D CB -0.652 40.104 40.800 -0.073 0.000 0.973 59 D HN 0.355 nan 8.370 nan 0.000 0.460 60 N N 0.772 119.406 118.700 -0.109 0.000 2.149 60 N HA -0.133 4.600 4.740 -0.012 0.000 0.188 60 N C 1.489 176.956 175.510 -0.073 0.000 1.019 60 N CA 0.696 53.692 53.050 -0.089 0.000 0.857 60 N CB -0.071 38.345 38.487 -0.118 0.000 0.997 60 N HN 0.212 nan 8.380 nan 0.000 0.426 61 L N 0.356 121.528 121.223 -0.084 0.000 2.611 61 L HA 0.137 4.469 4.340 -0.012 0.000 0.229 61 L C 0.117 176.959 176.870 -0.046 0.000 1.137 61 L CA 0.024 54.829 54.840 -0.059 0.000 0.901 61 L CB 0.055 42.078 42.059 -0.061 0.000 1.098 61 L HN -0.015 nan 8.230 nan 0.000 0.456 62 K N -0.165 120.205 120.400 -0.049 0.000 3.071 62 K HA -0.155 4.158 4.320 -0.012 0.000 0.265 62 K C -0.332 176.247 176.600 -0.034 0.000 1.060 62 K CA 0.659 56.923 56.287 -0.038 0.000 0.767 62 K CB -1.200 31.282 32.500 -0.030 0.000 1.241 62 K HN 0.076 nan 8.250 nan 0.000 0.486 63 K N 0.618 120.994 120.400 -0.041 0.000 2.098 63 K HA 0.176 4.488 4.320 -0.012 0.000 0.257 63 K C 1.247 177.829 176.600 -0.031 0.000 0.999 63 K CA -0.463 55.803 56.287 -0.034 0.000 0.924 63 K CB 0.986 33.464 32.500 -0.036 0.000 1.028 63 K HN 0.101 nan 8.250 nan 0.000 0.466 64 K N 0.102 120.488 120.400 -0.024 0.000 2.155 64 K HA -0.052 4.261 4.320 -0.012 0.000 0.203 64 K C 0.359 176.947 176.600 -0.021 0.000 1.052 64 K CA 0.826 57.100 56.287 -0.020 0.000 0.948 64 K CB 0.301 32.792 32.500 -0.015 0.000 0.728 64 K HN 0.442 nan 8.250 nan 0.000 0.448 65 S N -1.501 114.186 115.700 -0.021 0.000 2.565 65 S HA 0.146 4.609 4.470 -0.012 0.000 0.269 65 S C 0.472 175.061 174.600 -0.019 0.000 1.153 65 S CA -0.422 57.767 58.200 -0.018 0.000 0.835 65 S CB 1.598 64.792 63.200 -0.011 0.000 1.122 65 S HN 0.095 nan 8.310 nan 0.000 0.462 66 V N 1.493 121.397 119.914 -0.016 0.000 3.026 66 V HA 0.024 4.137 4.120 -0.012 0.000 0.265 66 V C 1.948 178.046 176.094 0.007 0.000 1.121 66 V CA 2.256 64.552 62.300 -0.007 0.000 1.142 66 V CB -1.944 29.881 31.823 0.003 0.000 0.730 66 V HN 1.004 nan 8.190 nan 0.000 0.503 67 T N -2.784 111.771 114.554 0.002 0.000 3.055 67 T HA -0.007 4.335 4.350 -0.012 0.000 0.265 67 T C 0.503 175.202 174.700 -0.001 0.000 1.111 67 T CA 0.389 62.490 62.100 0.002 0.000 1.118 67 T CB -0.627 68.241 68.868 0.000 0.000 0.909 67 T HN 0.538 nan 8.240 nan 0.000 0.501 68 D N 2.399 122.797 120.400 -0.004 0.000 2.382 68 D HA 0.524 5.157 4.640 -0.012 0.000 0.245 68 D C 0.195 176.493 176.300 -0.003 0.000 1.120 68 D CA -0.056 53.940 54.000 -0.006 0.000 0.890 68 D CB 1.019 41.812 40.800 -0.010 0.000 1.201 68 D HN 0.496 nan 8.370 nan 0.000 0.433 69 A N 1.341 124.158 122.820 -0.006 0.000 2.371 69 A HA 0.501 4.814 4.320 -0.012 0.000 0.257 69 A C 0.151 177.733 177.584 -0.004 0.000 1.089 69 A CA -0.486 51.547 52.037 -0.007 0.000 0.794 69 A CB 0.406 19.400 19.000 -0.010 0.000 1.029 69 A HN 0.409 nan 8.150 nan 0.000 0.488 70 V N -0.257 119.656 119.914 -0.002 0.000 2.960 70 V HA 0.896 5.009 4.120 -0.012 0.000 0.315 70 V C 0.113 176.205 176.094 -0.003 0.000 1.087 70 V CA -0.110 62.193 62.300 0.005 0.000 0.982 70 V CB 1.304 33.143 31.823 0.028 0.000 1.039 70 V HN 1.208 nan 8.190 nan 0.000 0.437 71 T N -0.766 113.791 114.554 0.005 0.000 2.944 71 T HA 0.420 4.763 4.350 -0.012 0.000 0.284 71 T C 0.659 175.371 174.700 0.021 0.000 1.010 71 T CA -0.066 62.038 62.100 0.007 0.000 1.025 71 T CB 1.796 70.669 68.868 0.008 0.000 1.079 71 T HN 0.747 nan 8.240 nan 0.000 0.516 72 Q N 0.894 120.711 119.800 0.027 0.000 2.170 72 Q HA -0.137 4.195 4.340 -0.012 0.000 0.203 72 Q C 2.034 178.064 176.000 0.050 0.000 0.976 72 Q CA 2.066 57.900 55.803 0.053 0.000 0.858 72 Q CB -0.789 27.986 28.738 0.061 0.000 0.907 72 Q HN 0.833 nan 8.270 nan 0.000 0.433 73 N N -0.126 118.594 118.700 0.033 0.000 2.166 73 N HA -0.169 4.564 4.740 -0.012 0.000 0.186 73 N C 1.311 176.837 175.510 0.027 0.000 1.019 73 N CA 1.684 54.750 53.050 0.027 0.000 0.856 73 N CB 0.009 38.507 38.487 0.018 0.000 0.993 73 N HN 0.382 nan 8.380 nan 0.000 0.426 74 E N -0.193 120.022 120.200 0.026 0.000 2.047 74 E HA -0.115 4.228 4.350 -0.012 0.000 0.191 74 E C 1.974 178.596 176.600 0.036 0.000 0.987 74 E CA 0.958 57.371 56.400 0.022 0.000 0.799 74 E CB -0.129 29.579 29.700 0.014 0.000 0.752 74 E HN 0.398 nan 8.360 nan 0.000 0.449 75 L N 0.942 122.201 121.223 0.060 0.000 2.083 75 L HA -0.194 4.138 4.340 -0.012 0.000 0.209 75 L C 1.908 178.829 176.870 0.085 0.000 1.083 75 L CA 1.129 56.027 54.840 0.096 0.000 0.752 75 L CB -0.531 41.619 42.059 0.151 0.000 0.899 75 L HN 0.180 nan 8.230 nan 0.000 0.433 76 N N -0.422 118.318 118.700 0.067 0.000 2.381 76 N HA -0.147 4.586 4.740 -0.012 0.000 0.182 76 N C 1.872 177.405 175.510 0.038 0.000 1.025 76 N CA 1.116 54.199 53.050 0.054 0.000 0.888 76 N CB 0.016 38.528 38.487 0.042 0.000 0.965 76 N HN 0.345 nan 8.380 nan 0.000 0.438 77 S N 0.445 116.163 115.700 0.030 0.000 2.522 77 S HA 0.066 4.529 4.470 -0.012 0.000 0.227 77 S C 0.687 175.296 174.600 0.016 0.000 0.986 77 S CA -0.003 58.208 58.200 0.017 0.000 0.929 77 S CB -0.294 62.912 63.200 0.010 0.000 0.769 77 S HN 0.149 nan 8.310 nan 0.000 0.529 78 I N 2.670 123.255 120.570 0.026 0.000 2.421 78 I HA 0.189 4.352 4.170 -0.012 0.000 0.291 78 I C 1.077 177.211 176.117 0.028 0.000 1.089 78 I CA -0.089 61.225 61.300 0.023 0.000 1.354 78 I CB 0.978 38.995 38.000 0.028 0.000 1.413 78 I HN 0.176 nan 8.210 nan 0.000 0.513 79 D N 4.482 124.892 120.400 0.017 0.000 2.323 79 D HA -0.022 4.611 4.640 -0.012 0.000 0.218 79 D C 0.503 176.814 176.300 0.019 0.000 0.973 79 D CA 0.659 54.663 54.000 0.008 0.000 0.890 79 D CB 0.610 41.403 40.800 -0.012 0.000 1.011 79 D HN 0.596 nan 8.370 nan 0.000 0.499 80 Q N 0.210 120.034 119.800 0.040 0.000 2.315 80 Q HA 0.453 4.786 4.340 -0.012 0.000 0.273 80 Q C -1.748 174.318 176.000 0.110 0.000 1.053 80 Q CA -0.717 55.139 55.803 0.088 0.000 0.817 80 Q CB 1.598 30.398 28.738 0.102 0.000 1.326 80 Q HN 0.108 nan 8.270 nan 0.000 0.423 81 I N 4.874 125.543 120.570 0.166 0.000 2.418 81 I HA 0.422 4.584 4.170 -0.012 0.000 0.287 81 I C -0.714 175.560 176.117 0.261 0.000 1.008 81 I CA -0.795 60.604 61.300 0.165 0.000 1.104 81 I CB 1.740 39.846 38.000 0.176 0.000 1.264 81 I HN 0.579 nan 8.210 nan 0.000 0.438 82 I N 6.205 126.887 120.570 0.186 0.000 2.354 82 I HA 0.531 4.693 4.170 -0.012 0.000 0.286 82 I C 0.210 176.398 176.117 0.118 0.000 1.007 82 I CA -0.135 61.269 61.300 0.174 0.000 1.167 82 I CB 1.648 39.654 38.000 0.010 0.000 1.320 82 I HN 0.689 nan 8.210 nan 0.000 0.458 83 A N 5.184 128.098 122.820 0.158 0.000 3.339 83 A HA 0.363 4.676 4.320 -0.012 0.000 0.219 83 A C -0.548 177.109 177.584 0.122 0.000 0.974 83 A CA -0.701 51.414 52.037 0.130 0.000 1.050 83 A CB -0.175 18.932 19.000 0.179 0.000 1.271 83 A HN 0.606 nan 8.150 nan 0.000 0.565 84 N N 0.818 119.576 118.700 0.096 0.000 2.503 84 N HA 0.164 4.897 4.740 -0.012 0.000 0.267 84 N C -0.002 175.538 175.510 0.051 0.000 1.214 84 N CA 0.101 53.199 53.050 0.080 0.000 0.959 84 N CB 0.210 38.733 38.487 0.061 0.000 1.142 84 N HN 0.461 nan 8.380 nan 0.000 0.455 85 N N -0.805 117.921 118.700 0.043 0.000 2.725 85 N HA -0.165 4.568 4.740 -0.012 0.000 0.251 85 N C -0.677 174.851 175.510 0.030 0.000 1.031 85 N CA 0.606 53.672 53.050 0.026 0.000 0.720 85 N CB -0.898 37.596 38.487 0.012 0.000 0.930 85 N HN 0.382 nan 8.380 nan 0.000 0.543 86 S N -0.533 115.193 115.700 0.043 0.000 2.730 86 S HA 0.108 4.570 4.470 -0.012 0.000 0.244 86 S C 0.265 174.895 174.600 0.051 0.000 1.022 86 S CA -0.143 58.087 58.200 0.049 0.000 1.014 86 S CB 0.469 63.712 63.200 0.072 0.000 0.963 86 S HN 0.540 nan 8.310 nan 0.000 0.540 87 D N 1.320 121.745 120.400 0.041 0.000 2.837 87 D HA -0.175 4.458 4.640 -0.012 0.000 0.230 87 D C -0.484 175.844 176.300 0.047 0.000 1.152 87 D CA 0.401 54.424 54.000 0.037 0.000 0.736 87 D CB -1.578 39.242 40.800 0.033 0.000 1.084 87 D HN 0.466 nan 8.370 nan 0.000 0.429 88 I N 0.402 121.003 120.570 0.052 0.000 2.452 88 I HA 0.039 4.202 4.170 -0.012 0.000 0.287 88 I C 1.684 177.812 176.117 0.017 0.000 1.079 88 I CA 0.152 61.483 61.300 0.052 0.000 1.387 88 I CB 0.957 38.987 38.000 0.050 0.000 1.404 88 I HN -0.023 nan 8.210 nan 0.000 0.522 89 K N 2.965 123.378 120.400 0.021 0.000 2.354 89 K HA 0.159 4.472 4.320 -0.012 0.000 0.194 89 K C 0.366 176.959 176.600 -0.011 0.000 1.045 89 K CA 0.227 56.519 56.287 0.009 0.000 1.026 89 K CB 0.548 33.061 32.500 0.022 0.000 0.866 89 K HN 0.538 nan 8.250 nan 0.000 0.530 90 S N 0.109 115.796 115.700 -0.022 0.000 2.543 90 S HA 0.207 4.670 4.470 -0.012 0.000 0.271 90 S C -0.204 174.305 174.600 -0.153 0.000 1.148 90 S CA -0.898 57.273 58.200 -0.049 0.000 0.914 90 S CB 1.739 64.947 63.200 0.013 0.000 1.096 90 S HN -0.002 nan 8.310 nan 0.000 0.471 91 V N 1.904 121.664 119.914 -0.257 0.000 3.249 91 V HA 0.438 4.550 4.120 -0.012 0.000 0.338 91 V C 0.484 176.547 176.094 -0.051 0.000 1.363 91 V CA -0.254 61.727 62.300 -0.533 0.000 1.205 91 V CB -0.671 30.746 31.823 -0.677 0.000 1.164 91 V HN 0.784 nan 8.190 nan 0.000 0.458 92 Q N 2.061 121.902 119.800 0.068 0.000 2.283 92 Q HA 0.400 4.733 4.340 -0.012 0.000 0.301 92 Q C 1.298 177.463 176.000 0.276 0.000 1.063 92 Q CA 1.801 57.688 55.803 0.139 0.000 0.952 92 Q CB 0.291 29.090 28.738 0.101 0.000 1.166 92 Q HN 1.127 nan 8.270 nan 0.000 0.381 93 G N 3.910 112.830 108.800 0.200 0.000 2.254 93 G HA2 -0.295 3.658 3.960 -0.012 0.000 0.225 93 G HA3 -0.295 3.658 3.960 -0.012 0.000 0.225 93 G C 0.726 175.843 174.900 0.360 0.000 1.003 93 G CA 0.143 45.282 45.100 0.064 0.000 0.622 93 G HN 0.715 nan 8.290 nan 0.000 0.507 94 I N 1.241 122.144 120.570 0.556 0.000 2.700 94 I HA -0.128 4.034 4.170 -0.012 0.000 0.261 94 I C 2.511 178.807 176.117 0.299 0.000 1.219 94 I CA 1.988 63.623 61.300 0.558 0.000 1.463 94 I CB 0.033 38.301 38.000 0.447 0.000 1.092 94 I HN 0.367 nan 8.210 nan 0.000 0.452 95 Q N -0.264 119.634 119.800 0.162 0.000 2.297 95 Q HA -0.217 4.116 4.340 -0.012 0.000 0.208 95 Q C 1.269 177.220 176.000 -0.082 0.000 0.981 95 Q CA 1.594 57.387 55.803 -0.017 0.000 0.876 95 Q CB -0.362 28.280 28.738 -0.160 0.000 0.921 95 Q HN 0.605 nan 8.270 nan 0.000 0.446 96 Y N -0.909 119.426 120.300 0.057 0.000 2.529 96 Y HA 0.084 4.626 4.550 -0.012 0.000 0.290 96 Y C -0.059 175.895 175.900 0.090 0.000 1.177 96 Y CA -0.027 58.100 58.100 0.045 0.000 1.305 96 Y CB 0.473 38.928 38.460 -0.009 0.000 1.047 96 Y HN 0.009 nan 8.280 nan 0.000 0.522 97 L N 2.332 123.690 121.223 0.225 0.000 2.504 97 L HA 0.284 4.616 4.340 -0.012 0.000 0.249 97 L C -1.581 175.354 176.870 0.108 0.000 1.120 97 L CA -1.674 53.273 54.840 0.178 0.000 0.997 97 L CB 0.764 42.948 42.059 0.209 0.000 1.349 97 L HN -0.120 nan 8.230 nan 0.000 0.439 98 P HA -0.066 nan 4.420 nan 0.000 0.226 98 P C 0.359 177.683 177.300 0.039 0.000 1.153 98 P CA 0.989 64.117 63.100 0.046 0.000 0.777 98 P CB 0.454 32.174 31.700 0.033 0.000 0.794 99 N N -0.527 118.199 118.700 0.043 0.000 2.230 99 N HA 0.045 4.777 4.740 -0.012 0.000 0.202 99 N C 0.154 175.680 175.510 0.027 0.000 1.119 99 N CA -0.152 52.915 53.050 0.028 0.000 0.851 99 N CB 0.657 39.158 38.487 0.023 0.000 0.990 99 N HN 0.031 nan 8.380 nan 0.000 0.497 100 V N 2.327 122.267 119.914 0.044 0.000 2.529 100 V HA 0.019 4.132 4.120 -0.012 0.000 0.292 100 V C 1.438 177.547 176.094 0.024 0.000 1.028 100 V CA 0.886 63.213 62.300 0.045 0.000 1.074 100 V CB 0.879 32.750 31.823 0.081 0.000 0.958 100 V HN 0.406 nan 8.190 nan 0.000 0.481 101 T N 3.082 117.633 114.554 -0.004 0.000 2.969 101 T HA 0.348 4.691 4.350 -0.012 0.000 0.250 101 T C 0.439 175.107 174.700 -0.053 0.000 1.021 101 T CA -0.080 61.996 62.100 -0.040 0.000 1.003 101 T CB 0.179 68.988 68.868 -0.098 0.000 1.040 101 T HN 0.570 nan 8.240 nan 0.000 0.492 102 K N 1.035 121.415 120.400 -0.033 0.000 2.471 102 K HA 0.670 4.983 4.320 -0.012 0.000 0.252 102 K C -1.711 174.876 176.600 -0.021 0.000 0.938 102 K CA -0.566 55.695 56.287 -0.043 0.000 0.796 102 K CB 2.611 35.100 32.500 -0.017 0.000 1.161 102 K HN 0.134 nan 8.250 nan 0.000 0.425 103 L N 4.058 125.203 121.223 -0.129 0.000 2.404 103 L HA 0.489 4.822 4.340 -0.012 0.000 0.272 103 L C -1.300 175.470 176.870 -0.166 0.000 0.980 103 L CA -0.708 54.112 54.840 -0.033 0.000 0.836 103 L CB 0.974 43.063 42.059 0.051 0.000 1.238 103 L HN 0.538 nan 8.230 nan 0.000 0.408 104 F N 4.958 125.005 119.950 0.160 0.000 2.347 104 F HA 0.426 4.945 4.527 -0.013 0.000 0.366 104 F C 0.451 176.323 175.800 0.120 0.000 1.107 104 F CA -0.305 57.773 58.000 0.130 0.000 1.058 104 F CB 1.042 40.054 39.000 0.021 0.000 1.236 104 F HN 0.307 nan 8.300 nan 0.000 0.456 105 L N 3.128 124.500 121.223 0.248 0.000 3.347 105 L HA 0.260 4.593 4.340 -0.012 0.000 0.306 105 L C -0.187 176.765 176.870 0.137 0.000 1.301 105 L CA -0.356 54.581 54.840 0.162 0.000 0.985 105 L CB -0.205 41.912 42.059 0.097 0.000 1.400 105 L HN 0.440 nan 8.230 nan 0.000 0.601 106 N N 1.453 120.256 118.700 0.172 0.000 2.492 106 N HA 0.202 4.935 4.740 -0.012 0.000 0.260 106 N C 1.109 176.664 175.510 0.076 0.000 1.215 106 N CA 0.979 54.106 53.050 0.128 0.000 0.923 106 N CB 1.237 39.811 38.487 0.146 0.000 1.092 106 N HN 0.372 nan 8.380 nan 0.000 0.448 107 G N 0.932 109.761 108.800 0.048 0.000 2.256 107 G HA2 -0.236 3.717 3.960 -0.012 0.000 0.272 107 G HA3 -0.236 3.717 3.960 -0.012 0.000 0.272 107 G C -0.014 174.902 174.900 0.028 0.000 1.076 107 G CA -0.240 44.874 45.100 0.023 0.000 0.882 107 G HN 0.632 nan 8.290 nan 0.000 0.497 108 N N -0.660 118.058 118.700 0.031 0.000 3.255 108 N HA 0.518 5.250 4.740 -0.012 0.000 0.359 108 N C 0.435 175.957 175.510 0.019 0.000 1.463 108 N CA -0.630 52.437 53.050 0.027 0.000 0.695 108 N CB 0.684 39.190 38.487 0.031 0.000 1.581 108 N HN 0.174 nan 8.380 nan 0.000 0.622 109 K N 0.780 121.189 120.400 0.015 0.000 3.084 109 K HA 0.411 4.723 4.320 -0.012 0.000 0.210 109 K C -0.632 175.970 176.600 0.004 0.000 1.137 109 K CA -0.107 56.187 56.287 0.012 0.000 1.010 109 K CB 0.237 32.745 32.500 0.014 0.000 0.806 109 K HN 0.263 nan 8.250 nan 0.000 0.460 110 L N 0.771 121.993 121.223 -0.002 0.000 2.397 110 L HA 0.156 4.489 4.340 -0.012 0.000 0.271 110 L C 1.527 178.393 176.870 -0.006 0.000 1.148 110 L CA 0.224 55.056 54.840 -0.014 0.000 0.825 110 L CB 1.034 43.077 42.059 -0.027 0.000 1.117 110 L HN 0.332 nan 8.230 nan 0.000 0.456 111 T N -3.299 111.250 114.554 -0.009 0.000 3.232 111 T HA 0.084 4.427 4.350 -0.012 0.000 0.259 111 T C 0.195 174.890 174.700 -0.008 0.000 0.987 111 T CA -0.262 61.836 62.100 -0.004 0.000 1.096 111 T CB 0.113 68.981 68.868 0.000 0.000 1.131 111 T HN 0.429 nan 8.240 nan 0.000 0.445 112 D N 1.819 122.211 120.400 -0.012 0.000 2.232 112 D HA 0.366 4.998 4.640 -0.012 0.000 0.242 112 D C 0.633 176.919 176.300 -0.023 0.000 1.093 112 D CA -1.053 52.939 54.000 -0.014 0.000 0.845 112 D CB 0.929 41.723 40.800 -0.010 0.000 1.124 112 D HN 0.607 nan 8.370 nan 0.000 0.467 113 I N 0.033 120.590 120.570 -0.021 0.000 3.936 113 I HA 0.275 4.437 4.170 -0.012 0.000 0.330 113 I C 1.296 177.402 176.117 -0.020 0.000 1.509 113 I CA -0.704 60.581 61.300 -0.025 0.000 1.126 113 I CB 0.316 38.303 38.000 -0.021 0.000 1.115 113 I HN 0.104 nan 8.210 nan 0.000 0.424 114 K N 2.057 122.447 120.400 -0.017 0.000 2.074 114 K HA -0.099 4.214 4.320 -0.012 0.000 0.209 114 K C -0.650 175.941 176.600 -0.015 0.000 1.048 114 K CA 1.912 58.189 56.287 -0.016 0.000 0.926 114 K CB -1.224 31.267 32.500 -0.014 0.000 0.713 114 K HN 0.365 nan 8.250 nan 0.000 0.444 115 P HA -0.122 nan 4.420 nan 0.000 0.228 115 P C 0.625 177.929 177.300 0.006 0.000 1.151 115 P CA 0.989 64.088 63.100 -0.001 0.000 0.770 115 P CB 0.076 31.784 31.700 0.013 0.000 0.786 116 L N -1.816 119.407 121.223 -0.000 0.000 2.492 116 L HA 0.041 4.373 4.340 -0.012 0.000 0.223 116 L C 2.274 179.145 176.870 0.002 0.000 1.132 116 L CA 0.519 55.364 54.840 0.009 0.000 0.850 116 L CB -0.863 41.199 42.059 0.004 0.000 0.966 116 L HN -0.027 nan 8.230 nan 0.000 0.454 117 A N 0.641 123.455 122.820 -0.011 0.000 1.940 117 A HA -0.191 4.122 4.320 -0.012 0.000 0.219 117 A C 1.693 179.265 177.584 -0.020 0.000 1.176 117 A CA 1.725 53.751 52.037 -0.019 0.000 0.631 117 A CB -0.331 18.652 19.000 -0.029 0.000 0.814 117 A HN 0.437 nan 8.150 nan 0.000 0.446 118 N N -0.308 118.380 118.700 -0.021 0.000 2.251 118 N HA 0.202 4.935 4.740 -0.012 0.000 0.217 118 N C -0.416 175.088 175.510 -0.009 0.000 1.124 118 N CA 0.045 53.082 53.050 -0.022 0.000 0.843 118 N CB 0.295 38.759 38.487 -0.038 0.000 1.024 118 N HN 0.408 nan 8.380 nan 0.000 0.501 119 L N 1.946 123.172 121.223 0.005 0.000 2.384 119 L HA 0.117 4.450 4.340 -0.012 0.000 0.258 119 L C 1.638 178.519 176.870 0.017 0.000 1.266 119 L CA -0.194 54.658 54.840 0.020 0.000 1.162 119 L CB -0.014 42.067 42.059 0.037 0.000 1.375 119 L HN 0.088 nan 8.230 nan 0.000 0.420 120 K N -0.409 119.997 120.400 0.010 0.000 2.281 120 K HA -0.142 4.171 4.320 -0.012 0.000 0.203 120 K C 0.985 177.594 176.600 0.015 0.000 1.046 120 K CA 1.329 57.622 56.287 0.010 0.000 0.938 120 K CB 0.037 32.540 32.500 0.004 0.000 0.737 120 K HN 0.394 nan 8.250 nan 0.000 0.458 121 N N 0.716 119.426 118.700 0.017 0.000 2.322 121 N HA 0.028 4.761 4.740 -0.012 0.000 0.194 121 N C -0.402 175.119 175.510 0.018 0.000 1.126 121 N CA -0.133 52.926 53.050 0.014 0.000 0.845 121 N CB 0.162 38.654 38.487 0.009 0.000 0.976 121 N HN 0.158 nan 8.380 nan 0.000 0.475 122 L N 1.018 122.259 121.223 0.030 0.000 2.462 122 L HA 0.222 4.554 4.340 -0.012 0.000 0.272 122 L C 1.288 178.196 176.870 0.064 0.000 1.166 122 L CA 0.392 55.258 54.840 0.042 0.000 0.880 122 L CB 0.758 42.845 42.059 0.048 0.000 1.142 122 L HN 0.068 nan 8.230 nan 0.000 0.473 123 G N 3.846 112.693 108.800 0.078 0.000 2.748 123 G HA2 0.037 3.989 3.960 -0.012 0.000 0.204 123 G HA3 0.037 3.989 3.960 -0.012 0.000 0.204 123 G C -0.650 174.503 174.900 0.421 0.000 1.095 123 G CA -0.117 45.080 45.100 0.161 0.000 0.775 123 G HN 0.501 nan 8.290 nan 0.000 0.531 124 W N -0.042 121.269 121.300 0.019 0.000 2.781 124 W HA 0.741 5.395 4.660 -0.010 0.000 0.333 124 W C -1.381 175.134 176.519 -0.008 0.000 1.047 124 W CA -1.650 55.724 57.345 0.049 0.000 1.236 124 W CB 1.420 30.897 29.460 0.028 0.000 1.394 124 W HN -0.068 nan 8.180 nan 0.000 0.466 125 L N 4.576 125.918 121.223 0.198 0.000 2.446 125 L HA 0.646 4.978 4.340 -0.012 0.000 0.268 125 L C -1.993 174.877 176.870 -0.001 0.000 0.975 125 L CA -0.660 54.232 54.840 0.088 0.000 0.848 125 L CB 0.630 42.706 42.059 0.028 0.000 1.225 125 L HN 0.134 nan 8.230 nan 0.000 0.410 126 F N 6.065 125.946 119.950 -0.116 0.000 2.402 126 F HA 0.552 5.070 4.527 -0.014 0.000 0.355 126 F C 0.280 176.082 175.800 0.003 0.000 1.123 126 F CA -0.474 57.499 58.000 -0.044 0.000 1.021 126 F CB 1.669 40.667 39.000 -0.004 0.000 1.160 126 F HN 0.336 nan 8.300 nan 0.000 0.451 127 L N 2.841 124.107 121.223 0.072 0.000 3.393 127 L HA 0.248 4.581 4.340 -0.012 0.000 0.319 127 L C -0.536 176.366 176.870 0.054 0.000 1.309 127 L CA -0.330 54.545 54.840 0.059 0.000 0.962 127 L CB 0.071 42.139 42.059 0.015 0.000 1.391 127 L HN 0.404 nan 8.230 nan 0.000 0.607 128 D N 1.689 122.136 120.400 0.079 0.000 2.449 128 D HA 0.012 4.645 4.640 -0.012 0.000 0.236 128 D C 0.704 177.045 176.300 0.068 0.000 1.149 128 D CA 0.606 54.655 54.000 0.082 0.000 0.878 128 D CB 0.586 41.445 40.800 0.099 0.000 1.198 128 D HN 0.056 nan 8.370 nan 0.000 0.446 129 E N 0.635 120.879 120.200 0.073 0.000 2.320 129 E HA -0.198 4.145 4.350 -0.012 0.000 0.234 129 E C -0.375 176.245 176.600 0.035 0.000 1.183 129 E CA 0.596 57.017 56.400 0.035 0.000 0.713 129 E CB -1.082 28.601 29.700 -0.029 0.000 1.226 129 E HN 0.479 nan 8.360 nan 0.000 0.382 130 N N 0.005 118.730 118.700 0.042 0.000 3.369 130 N HA 0.389 5.122 4.740 -0.012 0.000 0.362 130 N C 0.137 175.665 175.510 0.029 0.000 1.523 130 N CA -0.657 52.411 53.050 0.029 0.000 0.684 130 N CB 0.772 39.272 38.487 0.022 0.000 1.796 130 N HN -0.071 nan 8.380 nan 0.000 0.641 131 K N 0.995 121.407 120.400 0.019 0.000 3.309 131 K HA 0.332 4.645 4.320 -0.012 0.000 0.187 131 K C -1.136 175.471 176.600 0.010 0.000 1.085 131 K CA -0.116 56.182 56.287 0.017 0.000 0.867 131 K CB 1.122 33.631 32.500 0.016 0.000 0.846 131 K HN 0.139 nan 8.250 nan 0.000 0.522 132 V N 1.823 121.742 119.914 0.009 0.000 2.432 132 V HA 0.170 4.283 4.120 -0.012 0.000 0.271 132 V C 0.722 176.817 176.094 0.002 0.000 1.046 132 V CA 0.039 62.340 62.300 0.002 0.000 0.945 132 V CB 1.220 33.042 31.823 -0.001 0.000 0.992 132 V HN 0.442 nan 8.190 nan 0.000 0.471 133 K N 1.636 122.037 120.400 0.001 0.000 2.504 133 K HA 0.152 4.465 4.320 -0.012 0.000 0.203 133 K C 0.332 176.933 176.600 0.002 0.000 1.350 133 K CA -0.296 55.992 56.287 0.002 0.000 0.953 133 K CB 0.422 32.924 32.500 0.003 0.000 1.243 133 K HN 0.564 nan 8.250 nan 0.000 0.534 134 D N 2.296 122.697 120.400 0.001 0.000 2.441 134 D HA 0.032 4.665 4.640 -0.012 0.000 0.243 134 D C 0.601 176.903 176.300 0.003 0.000 1.257 134 D CA 0.179 54.181 54.000 0.003 0.000 1.027 134 D CB 0.190 40.989 40.800 -0.000 0.000 1.084 134 D HN 0.112 nan 8.370 nan 0.000 0.514 135 L N 1.550 122.779 121.223 0.009 0.000 2.554 135 L HA 0.001 4.334 4.340 -0.012 0.000 0.226 135 L C 1.987 178.872 176.870 0.025 0.000 1.137 135 L CA 0.086 54.933 54.840 0.013 0.000 0.863 135 L CB -0.027 42.040 42.059 0.014 0.000 0.985 135 L HN 0.199 nan 8.230 nan 0.000 0.451 136 S N -0.631 115.084 115.700 0.026 0.000 2.603 136 S HA -0.062 4.401 4.470 -0.012 0.000 0.229 136 S C 1.999 176.588 174.600 -0.018 0.000 0.972 136 S CA 0.446 58.660 58.200 0.024 0.000 0.935 136 S CB -0.008 63.211 63.200 0.032 0.000 0.769 136 S HN 0.351 nan 8.310 nan 0.000 0.536 137 S N 1.521 117.214 115.700 -0.013 0.000 2.474 137 S HA 0.099 4.562 4.470 -0.012 0.000 0.235 137 S C 1.308 175.896 174.600 -0.020 0.000 0.997 137 S CA 0.614 58.801 58.200 -0.021 0.000 0.949 137 S CB -0.178 63.013 63.200 -0.015 0.000 0.766 137 S HN 0.494 nan 8.310 nan 0.000 0.517 138 L N 1.519 122.737 121.223 -0.008 0.000 2.591 138 L HA 0.101 4.433 4.340 -0.012 0.000 0.228 138 L C 2.201 179.069 176.870 -0.004 0.000 1.133 138 L CA 0.244 55.085 54.840 0.001 0.000 0.880 138 L CB -0.392 41.676 42.059 0.014 0.000 1.033 138 L HN 0.341 nan 8.230 nan 0.000 0.450 139 K N -0.062 120.310 120.400 -0.047 0.000 2.103 139 K HA -0.187 4.125 4.320 -0.012 0.000 0.207 139 K C 0.640 177.192 176.600 -0.080 0.000 1.048 139 K CA 1.751 57.967 56.287 -0.118 0.000 0.930 139 K CB -0.044 32.234 32.500 -0.369 0.000 0.716 139 K HN 0.199 nan 8.250 nan 0.000 0.444 140 D N 0.879 121.242 120.400 -0.061 0.000 2.388 140 D HA 0.103 4.736 4.640 -0.012 0.000 0.221 140 D C -0.096 176.199 176.300 -0.009 0.000 1.133 140 D CA 0.089 54.067 54.000 -0.037 0.000 0.831 140 D CB 0.303 41.076 40.800 -0.045 0.000 0.962 140 D HN 0.234 nan 8.370 nan 0.000 0.502 141 L N 1.475 122.700 121.223 0.003 0.000 2.423 141 L HA 0.136 4.469 4.340 -0.012 0.000 0.249 141 L C 1.402 178.288 176.870 0.027 0.000 1.276 141 L CA -0.167 54.683 54.840 0.017 0.000 1.199 141 L CB 0.174 42.246 42.059 0.021 0.000 1.407 141 L HN -0.382 nan 8.230 nan 0.000 0.410 142 K N 0.794 121.208 120.400 0.023 0.000 2.525 142 K HA -0.006 4.307 4.320 -0.012 0.000 0.192 142 K C 1.038 177.658 176.600 0.033 0.000 1.029 142 K CA 0.591 56.895 56.287 0.029 0.000 1.029 142 K CB 0.186 32.700 32.500 0.022 0.000 0.814 142 K HN 0.440 nan 8.250 nan 0.000 0.503 143 K N 0.422 120.844 120.400 0.037 0.000 2.358 143 K HA 0.116 4.429 4.320 -0.012 0.000 0.200 143 K C 0.051 176.692 176.600 0.069 0.000 1.030 143 K CA -0.374 55.941 56.287 0.046 0.000 1.097 143 K CB 0.327 32.849 32.500 0.036 0.000 0.862 143 K HN -0.093 nan 8.250 nan 0.000 0.534 144 L N 1.956 123.219 121.223 0.066 0.000 2.462 144 L HA -0.029 4.303 4.340 -0.012 0.000 0.272 144 L C 0.660 177.589 176.870 0.099 0.000 1.166 144 L CA 1.006 55.900 54.840 0.088 0.000 0.880 144 L CB 0.427 42.523 42.059 0.061 0.000 1.142 144 L HN -0.009 nan 8.230 nan 0.000 0.473 145 K N 1.862 122.358 120.400 0.159 0.000 2.436 145 K HA 0.208 4.521 4.320 -0.012 0.000 0.198 145 K C -0.006 176.649 176.600 0.093 0.000 1.174 145 K CA 0.066 56.439 56.287 0.143 0.000 0.951 145 K CB 0.848 33.476 32.500 0.213 0.000 1.040 145 K HN 0.551 nan 8.250 nan 0.000 0.536 146 S N 1.189 116.947 115.700 0.095 0.000 2.672 146 S HA 0.509 4.972 4.470 -0.012 0.000 0.291 146 S C -1.883 172.655 174.600 -0.103 0.000 1.145 146 S CA -0.753 57.414 58.200 -0.054 0.000 1.013 146 S CB 0.852 63.909 63.200 -0.238 0.000 1.017 146 S HN 0.140 nan 8.310 nan 0.000 0.487 147 L N 4.249 125.368 121.223 -0.173 0.000 2.410 147 L HA 0.809 5.142 4.340 -0.012 0.000 0.270 147 L C -0.789 175.910 176.870 -0.285 0.000 0.983 147 L CA 0.103 54.810 54.840 -0.222 0.000 0.822 147 L CB 2.102 44.093 42.059 -0.113 0.000 1.285 147 L HN 0.574 nan 8.230 nan 0.000 0.409 148 S N 4.879 120.300 115.700 -0.464 0.000 2.605 148 S HA 0.720 5.183 4.470 -0.012 0.000 0.308 148 S C -0.532 173.960 174.600 -0.180 0.000 1.113 148 S CA -0.380 57.604 58.200 -0.360 0.000 1.049 148 S CB 0.701 63.432 63.200 -0.782 0.000 1.001 148 S HN 0.694 nan 8.310 nan 0.000 0.480 149 L N 4.003 125.184 121.223 -0.070 0.000 3.186 149 L HA 0.341 4.674 4.340 -0.012 0.000 0.317 149 L C 0.020 176.896 176.870 0.009 0.000 1.296 149 L CA -0.179 54.645 54.840 -0.027 0.000 0.870 149 L CB 0.634 42.674 42.059 -0.031 0.000 1.302 149 L HN 0.582 nan 8.230 nan 0.000 0.590 150 E N 0.114 120.336 120.200 0.036 0.000 2.383 150 E HA 0.106 4.449 4.350 -0.012 0.000 0.264 150 E C -0.145 176.548 176.600 0.155 0.000 1.050 150 E CA -0.307 56.134 56.400 0.068 0.000 0.896 150 E CB 0.284 30.055 29.700 0.119 0.000 0.982 150 E HN 0.223 nan 8.360 nan 0.000 0.424 151 H N 1.579 120.649 119.070 -0.001 0.000 2.756 151 H HA -0.154 4.394 4.556 -0.013 0.000 0.315 151 H C 0.009 175.338 175.328 0.002 0.000 1.210 151 H CA 0.277 56.326 56.048 0.002 0.000 1.150 151 H CB -1.273 28.492 29.762 0.005 0.000 1.463 151 H HN 0.576 nan 8.280 nan 0.000 0.427 152 N N -0.055 118.689 118.700 0.074 0.000 2.184 152 N HA 0.093 4.826 4.740 -0.012 0.000 0.206 152 N C 1.507 177.034 175.510 0.028 0.000 1.151 152 N CA 0.746 53.824 53.050 0.047 0.000 0.878 152 N CB 1.057 39.560 38.487 0.027 0.000 1.014 152 N HN 0.652 nan 8.380 nan 0.000 0.512 153 G N 1.921 110.733 108.800 0.020 0.000 2.160 153 G HA2 -0.268 3.685 3.960 -0.012 0.000 0.251 153 G HA3 -0.268 3.685 3.960 -0.012 0.000 0.251 153 G C 0.081 174.982 174.900 0.002 0.000 1.008 153 G CA -0.029 45.078 45.100 0.010 0.000 0.724 153 G HN 0.279 nan 8.290 nan 0.000 0.514 154 I N 1.015 121.582 120.570 -0.005 0.000 2.519 154 I HA 0.349 4.511 4.170 -0.012 0.000 0.287 154 I C 1.582 177.692 176.117 -0.013 0.000 1.047 154 I CA 0.510 61.805 61.300 -0.008 0.000 1.381 154 I CB 1.520 39.513 38.000 -0.012 0.000 1.417 154 I HN 0.264 nan 8.210 nan 0.000 0.540 155 S N 1.672 117.367 115.700 -0.009 0.000 2.670 155 S HA 0.103 4.566 4.470 -0.012 0.000 0.241 155 S C 0.222 174.816 174.600 -0.010 0.000 1.077 155 S CA -0.339 57.856 58.200 -0.009 0.000 0.899 155 S CB 0.280 63.478 63.200 -0.003 0.000 0.835 155 S HN 0.654 nan 8.310 nan 0.000 0.481 156 D N 2.179 122.574 120.400 -0.008 0.000 2.392 156 D HA 0.370 5.002 4.640 -0.012 0.000 0.228 156 D C 0.483 176.777 176.300 -0.009 0.000 1.074 156 D CA -0.713 53.283 54.000 -0.007 0.000 0.838 156 D CB 1.017 41.815 40.800 -0.002 0.000 1.067 156 D HN 0.512 nan 8.370 nan 0.000 0.511 157 I N 0.622 121.183 120.570 -0.015 0.000 3.974 157 I HA 0.270 4.432 4.170 -0.012 0.000 0.334 157 I C 0.899 177.003 176.117 -0.021 0.000 1.437 157 I CA -0.553 60.736 61.300 -0.019 0.000 1.113 157 I CB 0.083 38.066 38.000 -0.028 0.000 1.063 157 I HN 0.022 nan 8.210 nan 0.000 0.400 158 N N 2.740 121.430 118.700 -0.018 0.000 2.205 158 N HA -0.129 4.604 4.740 -0.012 0.000 0.186 158 N C 1.924 177.414 175.510 -0.033 0.000 1.015 158 N CA 1.743 54.775 53.050 -0.030 0.000 0.862 158 N CB -0.251 38.222 38.487 -0.023 0.000 0.986 158 N HN 0.650 nan 8.380 nan 0.000 0.429 159 G N 1.396 110.204 108.800 0.013 0.000 2.479 159 G HA2 -0.161 3.792 3.960 -0.012 0.000 0.220 159 G HA3 -0.161 3.792 3.960 -0.012 0.000 0.220 159 G C 1.554 176.495 174.900 0.068 0.000 1.115 159 G CA 0.175 45.325 45.100 0.084 0.000 0.757 159 G HN 0.273 nan 8.290 nan 0.000 0.560 160 L N 0.335 121.560 121.223 0.003 0.000 2.450 160 L HA -0.025 4.307 4.340 -0.012 0.000 0.224 160 L C 2.694 179.534 176.870 -0.049 0.000 1.149 160 L CA -0.011 54.822 54.840 -0.011 0.000 0.816 160 L CB -0.402 41.641 42.059 -0.028 0.000 0.932 160 L HN 0.148 nan 8.230 nan 0.000 0.449 161 V N -0.166 119.666 119.914 -0.136 0.000 2.594 161 V HA -0.273 3.839 4.120 -0.012 0.000 0.253 161 V C 2.267 178.230 176.094 -0.219 0.000 1.069 161 V CA 1.625 63.798 62.300 -0.212 0.000 1.082 161 V CB -0.617 31.022 31.823 -0.307 0.000 0.680 161 V HN 0.530 nan 8.190 nan 0.000 0.469 162 H N -0.454 118.609 119.070 -0.012 0.000 2.556 162 H HA 0.201 4.749 4.556 -0.012 0.000 0.268 162 H C 0.737 176.060 175.328 -0.008 0.000 0.996 162 H CA 0.498 56.540 56.048 -0.009 0.000 1.157 162 H CB 0.034 29.791 29.762 -0.008 0.000 1.355 162 H HN 0.383 nan 8.280 nan 0.000 0.597 163 L N 2.359 123.625 121.223 0.071 0.000 2.935 163 L HA 0.194 4.527 4.340 -0.012 0.000 0.243 163 L C -1.561 175.316 176.870 0.013 0.000 1.313 163 L CA -1.212 53.653 54.840 0.041 0.000 0.969 163 L CB 1.004 43.081 42.059 0.030 0.000 1.320 163 L HN -0.083 nan 8.230 nan 0.000 0.511 164 P HA -0.190 nan 4.420 nan 0.000 0.225 164 P C 1.168 178.469 177.300 0.002 0.000 1.148 164 P CA 0.970 64.069 63.100 -0.002 0.000 0.779 164 P CB 0.244 31.943 31.700 -0.002 0.000 0.780 165 Q N -0.206 119.602 119.800 0.013 0.000 2.451 165 Q HA 0.025 4.358 4.340 -0.012 0.000 0.206 165 Q C 0.847 176.858 176.000 0.018 0.000 0.947 165 Q CA 0.015 55.829 55.803 0.018 0.000 0.937 165 Q CB -1.087 27.668 28.738 0.028 0.000 1.025 165 Q HN 0.297 nan 8.270 nan 0.000 0.511 166 L N 1.965 123.192 121.223 0.007 0.000 2.559 166 L HA -0.090 4.243 4.340 -0.012 0.000 0.282 166 L C 1.217 178.080 176.870 -0.012 0.000 1.232 166 L CA 0.594 55.432 54.840 -0.003 0.000 0.885 166 L CB 0.426 42.468 42.059 -0.028 0.000 1.131 166 L HN 0.262 nan 8.230 nan 0.000 0.498 167 E N 0.552 120.749 120.200 -0.006 0.000 2.330 167 E HA 0.108 4.450 4.350 -0.012 0.000 0.200 167 E C -0.205 176.359 176.600 -0.060 0.000 0.922 167 E CA 0.120 56.514 56.400 -0.011 0.000 0.935 167 E CB 0.742 30.462 29.700 0.034 0.000 0.917 167 E HN 0.520 nan 8.360 nan 0.000 0.491 168 S N 0.866 116.508 115.700 -0.097 0.000 2.557 168 S HA 0.508 4.971 4.470 -0.012 0.000 0.291 168 S C -1.511 172.901 174.600 -0.312 0.000 1.116 168 S CA -0.644 57.420 58.200 -0.227 0.000 0.992 168 S CB 1.890 65.012 63.200 -0.130 0.000 1.028 168 S HN 0.075 nan 8.310 nan 0.000 0.484 169 L N 3.893 124.818 121.223 -0.497 0.000 2.439 169 L HA 0.613 4.945 4.340 -0.012 0.000 0.270 169 L C -2.244 174.300 176.870 -0.543 0.000 0.972 169 L CA -0.360 54.251 54.840 -0.382 0.000 0.836 169 L CB 0.962 42.893 42.059 -0.214 0.000 1.255 169 L HN 0.670 nan 8.230 nan 0.000 0.404 170 Y N 6.015 126.227 120.300 -0.147 0.000 2.338 170 Y HA 0.555 5.096 4.550 -0.014 0.000 0.328 170 Y C 0.268 176.098 175.900 -0.117 0.000 0.965 170 Y CA -0.561 57.462 58.100 -0.129 0.000 1.208 170 Y CB 1.615 39.976 38.460 -0.165 0.000 1.132 170 Y HN 0.480 nan 8.280 nan 0.000 0.469 171 L N 2.975 124.210 121.223 0.020 0.000 3.267 171 L HA 0.374 4.706 4.340 -0.012 0.000 0.289 171 L C 1.097 177.946 176.870 -0.035 0.000 1.260 171 L CA -0.367 54.462 54.840 -0.017 0.000 1.034 171 L CB 0.577 42.611 42.059 -0.041 0.000 1.413 171 L HN 0.819 nan 8.230 nan 0.000 0.594 172 G N -0.526 108.261 108.800 -0.022 0.000 2.484 172 G HA2 0.066 4.019 3.960 -0.012 0.000 0.235 172 G HA3 0.066 4.019 3.960 -0.012 0.000 0.235 172 G C 0.239 175.029 174.900 -0.182 0.000 1.282 172 G CA 0.141 45.197 45.100 -0.073 0.000 0.857 172 G HN 0.600 nan 8.290 nan 0.000 0.571 173 N N 0.488 119.048 118.700 -0.233 0.000 2.708 173 N HA -0.165 4.568 4.740 -0.012 0.000 0.255 173 N C -0.049 175.302 175.510 -0.265 0.000 1.046 173 N CA 1.042 53.871 53.050 -0.369 0.000 0.715 173 N CB -0.704 37.217 38.487 -0.942 0.000 0.895 173 N HN 0.597 nan 8.380 nan 0.000 0.545 174 N N -0.157 118.457 118.700 -0.144 0.000 3.379 174 N HA 0.407 5.140 4.740 -0.012 0.000 0.350 174 N C -0.104 175.368 175.510 -0.063 0.000 1.553 174 N CA -0.529 52.470 53.050 -0.085 0.000 0.712 174 N CB 0.642 39.092 38.487 -0.063 0.000 1.880 174 N HN -0.046 nan 8.380 nan 0.000 0.648 175 K N 1.024 121.400 120.400 -0.040 0.000 2.758 175 K HA 0.447 4.760 4.320 -0.012 0.000 0.208 175 K C -0.318 176.267 176.600 -0.025 0.000 1.091 175 K CA -0.201 56.070 56.287 -0.027 0.000 1.059 175 K CB -0.047 32.447 32.500 -0.010 0.000 0.801 175 K HN 0.450 nan 8.250 nan 0.000 0.470 176 I N 0.780 121.328 120.570 -0.037 0.000 2.496 176 I HA 0.006 4.169 4.170 -0.012 0.000 0.285 176 I C 1.155 177.255 176.117 -0.028 0.000 1.080 176 I CA 0.300 61.581 61.300 -0.031 0.000 1.404 176 I CB 1.140 39.117 38.000 -0.039 0.000 1.403 176 I HN 0.036 nan 8.210 nan 0.000 0.539 177 T N 1.866 116.413 114.554 -0.012 0.000 3.085 177 T HA 0.021 4.364 4.350 -0.012 0.000 0.241 177 T C 0.238 174.936 174.700 -0.004 0.000 0.988 177 T CA 0.212 62.313 62.100 0.002 0.000 1.117 177 T CB 0.103 68.983 68.868 0.020 0.000 0.978 177 T HN 0.527 nan 8.240 nan 0.000 0.454 178 D N 2.162 122.558 120.400 -0.008 0.000 2.396 178 D HA 0.217 4.849 4.640 -0.012 0.000 0.225 178 D C 0.532 176.819 176.300 -0.021 0.000 1.121 178 D CA -0.612 53.381 54.000 -0.012 0.000 0.853 178 D CB 0.418 41.212 40.800 -0.010 0.000 1.043 178 D HN 0.435 nan 8.370 nan 0.000 0.500 179 I N 0.578 121.133 120.570 -0.025 0.000 3.914 179 I HA 0.166 4.329 4.170 -0.012 0.000 0.333 179 I C 1.204 177.300 176.117 -0.035 0.000 1.449 179 I CA -0.485 60.795 61.300 -0.033 0.000 1.135 179 I CB 0.196 38.173 38.000 -0.037 0.000 1.073 179 I HN 0.020 nan 8.210 nan 0.000 0.401 180 T N 1.147 115.682 114.554 -0.031 0.000 2.680 180 T HA -0.242 4.100 4.350 -0.012 0.000 0.268 180 T C 1.875 176.551 174.700 -0.040 0.000 1.033 180 T CA 2.254 64.334 62.100 -0.033 0.000 1.152 180 T CB -0.265 68.585 68.868 -0.029 0.000 0.859 180 T HN 0.408 nan 8.240 nan 0.000 0.452 181 V N 1.200 121.087 119.914 -0.045 0.000 2.759 181 V HA -0.014 4.099 4.120 -0.012 0.000 0.256 181 V C 2.069 178.130 176.094 -0.056 0.000 1.080 181 V CA 1.158 63.424 62.300 -0.056 0.000 1.101 181 V CB -0.543 31.242 31.823 -0.065 0.000 0.698 181 V HN 0.517 nan 8.190 nan 0.000 0.477 182 L N 0.611 121.804 121.223 -0.051 0.000 2.353 182 L HA -0.096 4.237 4.340 -0.012 0.000 0.220 182 L C 2.640 179.481 176.870 -0.049 0.000 1.133 182 L CA 1.468 56.277 54.840 -0.052 0.000 0.798 182 L CB -0.797 41.230 42.059 -0.053 0.000 0.922 182 L HN 0.589 nan 8.230 nan 0.000 0.445 183 S N -0.101 115.572 115.700 -0.045 0.000 2.442 183 S HA -0.147 4.316 4.470 -0.012 0.000 0.236 183 S C 1.988 176.564 174.600 -0.040 0.000 1.007 183 S CA 0.619 58.794 58.200 -0.041 0.000 0.965 183 S CB -0.174 63.003 63.200 -0.038 0.000 0.773 183 S HN 0.392 nan 8.310 nan 0.000 0.504 184 R N 0.024 120.497 120.500 -0.045 0.000 2.276 184 R HA 0.280 4.613 4.340 -0.012 0.000 0.196 184 R C -0.168 176.109 176.300 -0.039 0.000 0.961 184 R CA 0.116 56.190 56.100 -0.043 0.000 1.024 184 R CB -0.610 29.657 30.300 -0.055 0.000 0.940 184 R HN 0.377 nan 8.270 nan 0.000 0.480 185 L N 2.199 123.397 121.223 -0.042 0.000 2.536 185 L HA 0.086 4.419 4.340 -0.012 0.000 0.242 185 L C 1.244 178.092 176.870 -0.036 0.000 1.280 185 L CA 0.449 55.266 54.840 -0.039 0.000 1.221 185 L CB 0.087 42.118 42.059 -0.047 0.000 1.449 185 L HN 0.052 nan 8.230 nan 0.000 0.405 186 T N -4.052 110.485 114.554 -0.028 0.000 3.148 186 T HA 0.030 4.372 4.350 -0.012 0.000 0.253 186 T C 1.384 176.072 174.700 -0.020 0.000 1.134 186 T CA 0.275 62.360 62.100 -0.025 0.000 1.051 186 T CB -0.054 68.801 68.868 -0.021 0.000 0.959 186 T HN 0.147 nan 8.240 nan 0.000 0.525 187 K N 0.700 121.089 120.400 -0.018 0.000 2.358 187 K HA 0.346 4.658 4.320 -0.012 0.000 0.197 187 K C 0.515 177.104 176.600 -0.018 0.000 1.025 187 K CA -0.151 56.129 56.287 -0.011 0.000 1.104 187 K CB 0.158 32.657 32.500 -0.001 0.000 0.855 187 K HN 0.442 nan 8.250 nan 0.000 0.531 188 L N 2.711 123.914 121.223 -0.033 0.000 2.499 188 L HA -0.079 4.254 4.340 -0.012 0.000 0.273 188 L C 1.051 177.895 176.870 -0.043 0.000 1.195 188 L CA 0.153 54.964 54.840 -0.049 0.000 0.882 188 L CB 0.315 42.332 42.059 -0.070 0.000 1.133 188 L HN 0.208 nan 8.230 nan 0.000 0.483 189 D N -1.170 119.207 120.400 -0.040 0.000 2.423 189 D HA 0.031 4.663 4.640 -0.012 0.000 0.208 189 D C 0.045 176.320 176.300 -0.041 0.000 1.068 189 D CA -0.007 53.975 54.000 -0.030 0.000 0.860 189 D CB 0.579 41.376 40.800 -0.006 0.000 0.992 189 D HN 0.347 nan 8.370 nan 0.000 0.504 190 T N 0.513 115.023 114.554 -0.074 0.000 2.937 190 T HA 0.523 4.866 4.350 -0.012 0.000 0.297 190 T C -1.731 172.853 174.700 -0.194 0.000 0.991 190 T CA -0.635 61.411 62.100 -0.089 0.000 0.990 190 T CB 1.814 70.637 68.868 -0.074 0.000 0.991 190 T HN 0.095 nan 8.240 nan 0.000 0.440 191 L N 2.910 124.065 121.223 -0.114 0.000 2.476 191 L HA 0.796 5.129 4.340 -0.012 0.000 0.269 191 L C -0.836 176.040 176.870 0.010 0.000 0.965 191 L CA -0.231 54.525 54.840 -0.139 0.000 0.845 191 L CB 2.213 44.212 42.059 -0.100 0.000 1.259 191 L HN 0.579 nan 8.230 nan 0.000 0.403 192 S N 5.144 120.816 115.700 -0.047 0.000 2.498 192 S HA 0.679 5.141 4.470 -0.012 0.000 0.317 192 S C -0.107 174.503 174.600 0.018 0.000 1.090 192 S CA -0.451 57.804 58.200 0.092 0.000 1.089 192 S CB 0.693 63.950 63.200 0.094 0.000 0.997 192 S HN 0.733 nan 8.310 nan 0.000 0.470 193 L N 4.201 125.438 121.223 0.023 0.000 3.229 193 L HA 0.315 4.647 4.340 -0.012 0.000 0.286 193 L C 0.711 177.562 176.870 -0.032 0.000 1.239 193 L CA -0.335 54.492 54.840 -0.021 0.000 1.035 193 L CB 0.247 42.285 42.059 -0.036 0.000 1.408 193 L HN 0.730 nan 8.230 nan 0.000 0.593 194 E N -0.456 119.737 120.200 -0.012 0.000 2.418 194 E HA -0.085 4.257 4.350 -0.012 0.000 0.261 194 E C -0.268 176.292 176.600 -0.067 0.000 1.070 194 E CA -0.292 56.087 56.400 -0.036 0.000 0.931 194 E CB 0.448 30.143 29.700 -0.009 0.000 0.954 194 E HN 0.053 nan 8.360 nan 0.000 0.439 195 D N 1.196 121.550 120.400 -0.076 0.000 2.746 195 D HA -0.154 4.479 4.640 -0.012 0.000 0.241 195 D C -1.090 175.141 176.300 -0.114 0.000 1.140 195 D CA 0.657 54.604 54.000 -0.089 0.000 0.707 195 D CB -1.038 39.712 40.800 -0.083 0.000 1.034 195 D HN 0.600 nan 8.370 nan 0.000 0.423 196 N N -0.244 118.376 118.700 -0.133 0.000 3.427 196 N HA 0.358 5.091 4.740 -0.012 0.000 0.364 196 N C 0.089 175.465 175.510 -0.223 0.000 1.538 196 N CA -0.375 52.594 53.050 -0.134 0.000 0.662 196 N CB 0.507 38.933 38.487 -0.101 0.000 1.881 196 N HN 0.114 nan 8.380 nan 0.000 0.634 197 Q N 0.696 120.379 119.800 -0.194 0.000 2.158 197 Q HA 0.441 4.774 4.340 -0.012 0.000 0.306 197 Q C -0.649 175.282 176.000 -0.115 0.000 0.878 197 Q CA -0.072 55.567 55.803 -0.274 0.000 1.136 197 Q CB 0.677 29.405 28.738 -0.016 0.000 1.253 197 Q HN 0.415 nan 8.270 nan 0.000 0.441 198 I N 1.349 121.841 120.570 -0.130 0.000 2.371 198 I HA 0.012 4.175 4.170 -0.012 0.000 0.290 198 I C 1.224 177.365 176.117 0.040 0.000 1.028 198 I CA 0.182 61.466 61.300 -0.026 0.000 1.345 198 I CB 1.333 39.309 38.000 -0.040 0.000 1.407 198 I HN 0.205 nan 8.210 nan 0.000 0.501 199 S N 2.173 117.920 115.700 0.078 0.000 2.564 199 S HA 0.071 4.533 4.470 -0.012 0.000 0.231 199 S C 0.467 175.092 174.600 0.042 0.000 1.067 199 S CA -0.263 57.992 58.200 0.092 0.000 0.908 199 S CB 0.128 63.392 63.200 0.105 0.000 0.809 199 S HN 0.639 nan 8.310 nan 0.000 0.491 200 D N 2.256 122.669 120.400 0.022 0.000 2.456 200 D HA 0.314 4.947 4.640 -0.012 0.000 0.219 200 D C 0.724 177.016 176.300 -0.013 0.000 1.126 200 D CA -0.652 53.349 54.000 0.002 0.000 0.890 200 D CB 0.465 41.265 40.800 0.000 0.000 1.025 200 D HN 0.542 nan 8.370 nan 0.000 0.511 201 I N 0.707 121.262 120.570 -0.024 0.000 3.875 201 I HA 0.089 4.251 4.170 -0.012 0.000 0.329 201 I C 1.269 177.359 176.117 -0.045 0.000 1.295 201 I CA -0.378 60.899 61.300 -0.040 0.000 1.129 201 I CB 0.324 38.291 38.000 -0.054 0.000 1.008 201 I HN 0.050 nan 8.210 nan 0.000 0.413 202 V N 2.324 122.216 119.914 -0.037 0.000 2.380 202 V HA -0.150 3.963 4.120 -0.012 0.000 0.251 202 V C 0.059 176.130 176.094 -0.037 0.000 1.063 202 V CA 2.143 64.421 62.300 -0.037 0.000 1.055 202 V CB -1.883 29.922 31.823 -0.030 0.000 0.657 202 V HN 0.430 nan 8.190 nan 0.000 0.455 203 P HA -0.124 nan 4.420 nan 0.000 0.221 203 P C 1.576 178.851 177.300 -0.042 0.000 1.145 203 P CA 1.239 64.317 63.100 -0.037 0.000 0.795 203 P CB -0.098 31.580 31.700 -0.036 0.000 0.775 204 L N -1.963 119.232 121.223 -0.047 0.000 2.492 204 L HA 0.071 4.404 4.340 -0.012 0.000 0.223 204 L C 2.279 179.118 176.870 -0.051 0.000 1.132 204 L CA 0.517 55.325 54.840 -0.052 0.000 0.850 204 L CB -0.874 41.149 42.059 -0.060 0.000 0.966 204 L HN -0.054 nan 8.230 nan 0.000 0.454 205 A N 0.722 123.513 122.820 -0.048 0.000 2.024 205 A HA -0.113 4.200 4.320 -0.012 0.000 0.220 205 A C 2.154 179.713 177.584 -0.042 0.000 1.164 205 A CA 1.714 53.722 52.037 -0.047 0.000 0.643 205 A CB -0.753 18.221 19.000 -0.043 0.000 0.806 205 A HN 0.433 nan 8.150 nan 0.000 0.451 206 G N -1.198 107.580 108.800 -0.038 0.000 3.189 206 G HA2 0.378 4.331 3.960 -0.012 0.000 0.225 206 G HA3 0.378 4.331 3.960 -0.012 0.000 0.225 206 G C 0.465 175.345 174.900 -0.034 0.000 1.159 206 G CA -0.305 44.775 45.100 -0.033 0.000 0.763 206 G HN 0.369 nan 8.290 nan 0.000 0.549 207 L N 2.729 123.928 121.223 -0.039 0.000 2.583 207 L HA 0.127 4.459 4.340 -0.012 0.000 0.239 207 L C 2.038 178.884 176.870 -0.039 0.000 1.347 207 L CA -0.125 54.691 54.840 -0.040 0.000 1.246 207 L CB -0.140 41.891 42.059 -0.047 0.000 1.496 207 L HN 0.233 nan 8.230 nan 0.000 0.413 208 T N -4.004 110.530 114.554 -0.033 0.000 3.051 208 T HA -0.072 4.271 4.350 -0.012 0.000 0.269 208 T C 1.614 176.298 174.700 -0.028 0.000 1.127 208 T CA 0.420 62.502 62.100 -0.031 0.000 1.107 208 T CB -0.015 68.838 68.868 -0.025 0.000 0.898 208 T HN 0.196 nan 8.240 nan 0.000 0.517 209 K N 0.776 121.160 120.400 -0.027 0.000 2.432 209 K HA 0.271 4.584 4.320 -0.012 0.000 0.196 209 K C 0.774 177.357 176.600 -0.028 0.000 1.038 209 K CA -0.065 56.209 56.287 -0.022 0.000 0.986 209 K CB -0.398 32.091 32.500 -0.017 0.000 0.782 209 K HN 0.479 nan 8.250 nan 0.000 0.485 210 L N 1.691 122.891 121.223 -0.039 0.000 2.540 210 L HA -0.085 4.248 4.340 -0.012 0.000 0.276 210 L C 1.557 178.398 176.870 -0.048 0.000 1.212 210 L CA 0.473 55.283 54.840 -0.050 0.000 0.893 210 L CB 0.364 42.385 42.059 -0.064 0.000 1.138 210 L HN 0.156 nan 8.230 nan 0.000 0.491 211 Q N 1.543 121.316 119.800 -0.046 0.000 2.422 211 Q HA 0.208 4.540 4.340 -0.012 0.000 0.255 211 Q C -0.344 175.613 176.000 -0.071 0.000 0.864 211 Q CA 0.217 55.994 55.803 -0.042 0.000 0.968 211 Q CB 0.944 29.673 28.738 -0.015 0.000 1.130 211 Q HN 0.615 nan 8.270 nan 0.000 0.556 212 N N 1.003 119.650 118.700 -0.088 0.000 2.504 212 N HA 0.324 5.056 4.740 -0.012 0.000 0.280 212 N C -1.863 173.488 175.510 -0.266 0.000 1.052 212 N CA -0.259 52.684 53.050 -0.178 0.000 0.887 212 N CB 2.440 40.930 38.487 0.006 0.000 1.323 212 N HN -0.013 nan 8.380 nan 0.000 0.509 213 L N 3.108 124.062 121.223 -0.449 0.000 2.404 213 L HA 0.490 4.822 4.340 -0.012 0.000 0.272 213 L C -1.813 174.796 176.870 -0.435 0.000 0.980 213 L CA -0.665 53.989 54.840 -0.310 0.000 0.836 213 L CB 0.745 42.692 42.059 -0.188 0.000 1.238 213 L HN 0.346 nan 8.230 nan 0.000 0.408 214 Y N 6.174 126.441 120.300 -0.054 0.000 2.402 214 Y HA 0.508 5.048 4.550 -0.016 0.000 0.332 214 Y C 0.466 176.309 175.900 -0.095 0.000 0.960 214 Y CA -0.483 57.580 58.100 -0.061 0.000 1.228 214 Y CB 1.348 39.799 38.460 -0.015 0.000 1.120 214 Y HN 0.503 nan 8.280 nan 0.000 0.491 215 L N 2.235 123.434 121.223 -0.040 0.000 3.184 215 L HA 0.177 4.510 4.340 -0.012 0.000 0.283 215 L C 0.616 177.411 176.870 -0.125 0.000 1.218 215 L CA -0.238 54.561 54.840 -0.069 0.000 1.028 215 L CB 0.365 42.382 42.059 -0.070 0.000 1.400 215 L HN 0.587 nan 8.230 nan 0.000 0.591 216 S N 0.024 115.571 115.700 -0.255 0.000 2.580 216 S HA 0.132 4.595 4.470 -0.012 0.000 0.266 216 S C 0.599 175.111 174.600 -0.147 0.000 1.354 216 S CA -0.240 57.736 58.200 -0.373 0.000 1.008 216 S CB 0.545 63.188 63.200 -0.928 0.000 0.898 216 S HN 0.354 nan 8.310 nan 0.000 0.555 217 K N 0.826 121.189 120.400 -0.063 0.000 3.244 217 K HA -0.160 4.152 4.320 -0.012 0.000 0.270 217 K C -0.291 176.257 176.600 -0.086 0.000 1.016 217 K CA 0.593 56.869 56.287 -0.018 0.000 0.754 217 K CB -1.794 30.711 32.500 0.008 0.000 1.326 217 K HN 0.654 nan 8.250 nan 0.000 0.465 218 N N -0.461 118.190 118.700 -0.082 0.000 3.312 218 N HA 0.325 5.058 4.740 -0.012 0.000 0.361 218 N C -0.137 175.300 175.510 -0.122 0.000 1.476 218 N CA -0.588 52.347 53.050 -0.192 0.000 0.669 218 N CB 0.627 39.051 38.487 -0.104 0.000 1.629 218 N HN 0.173 nan 8.380 nan 0.000 0.612 219 H N 0.333 119.436 119.070 0.055 0.000 2.528 219 H HA 0.440 4.989 4.556 -0.012 0.000 0.256 219 H C -0.429 174.957 175.328 0.095 0.000 1.204 219 H CA -0.153 55.934 56.048 0.065 0.000 0.955 219 H CB 0.111 29.895 29.762 0.036 0.000 1.817 219 H HN 0.279 nan 8.280 nan 0.000 0.579 220 I N 1.740 122.456 120.570 0.243 0.000 2.352 220 I HA 0.025 4.188 4.170 -0.012 0.000 0.290 220 I C 1.104 177.427 176.117 0.343 0.000 1.036 220 I CA 0.078 61.519 61.300 0.235 0.000 1.336 220 I CB 1.254 39.371 38.000 0.195 0.000 1.407 220 I HN 0.153 nan 8.210 nan 0.000 0.497 221 S N 2.019 117.844 115.700 0.207 0.000 2.578 221 S HA 0.166 4.629 4.470 -0.012 0.000 0.228 221 S C 0.063 174.733 174.600 0.116 0.000 1.022 221 S CA -0.390 57.885 58.200 0.125 0.000 0.967 221 S CB 0.248 63.442 63.200 -0.009 0.000 0.914 221 S HN 0.648 nan 8.310 nan 0.000 0.515 222 D N 0.940 121.371 120.400 0.052 0.000 2.575 222 D HA 0.362 4.995 4.640 -0.012 0.000 0.250 222 D C 0.211 176.426 176.300 -0.140 0.000 1.279 222 D CA -0.484 53.494 54.000 -0.036 0.000 0.925 222 D CB 1.270 42.056 40.800 -0.023 0.000 1.261 222 D HN 0.140 nan 8.370 nan 0.000 0.567 223 L N 3.464 124.541 121.223 -0.242 0.000 2.592 223 L HA 0.221 4.554 4.340 -0.012 0.000 0.227 223 L C 2.241 179.003 176.870 -0.180 0.000 1.127 223 L CA -0.146 54.506 54.840 -0.314 0.000 0.884 223 L CB 0.076 41.842 42.059 -0.488 0.000 1.065 223 L HN 0.249 nan 8.230 nan 0.000 0.457 224 R N 0.841 121.269 120.500 -0.119 0.000 2.119 224 R HA -0.231 4.102 4.340 -0.012 0.000 0.246 224 R C 2.414 178.666 176.300 -0.080 0.000 1.146 224 R CA 1.639 57.689 56.100 -0.084 0.000 0.962 224 R CB -0.443 29.822 30.300 -0.058 0.000 0.863 224 R HN 0.393 nan 8.270 nan 0.000 0.442 225 A N 0.895 123.664 122.820 -0.084 0.000 2.032 225 A HA -0.143 4.170 4.320 -0.012 0.000 0.221 225 A C 1.968 179.503 177.584 -0.080 0.000 1.165 225 A CA 1.286 53.279 52.037 -0.074 0.000 0.645 225 A CB -0.408 18.549 19.000 -0.071 0.000 0.807 225 A HN 0.242 nan 8.150 nan 0.000 0.453 226 L N -1.363 119.798 121.223 -0.102 0.000 2.558 226 L HA 0.100 4.433 4.340 -0.012 0.000 0.225 226 L C 2.707 179.528 176.870 -0.082 0.000 1.128 226 L CA 0.378 55.158 54.840 -0.099 0.000 0.868 226 L CB -0.437 41.545 42.059 -0.129 0.000 1.006 226 L HN 0.371 nan 8.230 nan 0.000 0.454 227 A N 1.012 123.787 122.820 -0.075 0.000 1.948 227 A HA -0.166 4.147 4.320 -0.012 0.000 0.220 227 A C 2.172 179.727 177.584 -0.049 0.000 1.177 227 A CA 1.943 53.944 52.037 -0.060 0.000 0.636 227 A CB -0.887 18.082 19.000 -0.052 0.000 0.815 227 A HN 0.439 nan 8.150 nan 0.000 0.449 228 G N -1.178 107.594 108.800 -0.047 0.000 3.141 228 G HA2 0.379 4.331 3.960 -0.012 0.000 0.218 228 G HA3 0.379 4.331 3.960 -0.012 0.000 0.218 228 G C 0.421 175.298 174.900 -0.039 0.000 1.170 228 G CA -0.349 44.728 45.100 -0.039 0.000 0.769 228 G HN 0.381 nan 8.290 nan 0.000 0.546 229 L N 1.698 122.893 121.223 -0.047 0.000 2.423 229 L HA 0.161 4.494 4.340 -0.012 0.000 0.249 229 L C 1.822 178.667 176.870 -0.042 0.000 1.276 229 L CA -0.303 54.508 54.840 -0.048 0.000 1.199 229 L CB 0.274 42.297 42.059 -0.060 0.000 1.407 229 L HN 0.340 nan 8.230 nan 0.000 0.410 230 K N -0.601 119.779 120.400 -0.033 0.000 2.439 230 K HA -0.102 4.210 4.320 -0.012 0.000 0.197 230 K C 0.657 177.242 176.600 -0.024 0.000 1.041 230 K CA 1.128 57.400 56.287 -0.026 0.000 0.970 230 K CB -0.030 32.458 32.500 -0.021 0.000 0.773 230 K HN 0.483 nan 8.250 nan 0.000 0.479 231 N N 0.634 119.318 118.700 -0.026 0.000 2.214 231 N HA 0.187 4.919 4.740 -0.012 0.000 0.214 231 N C -0.694 174.799 175.510 -0.028 0.000 1.132 231 N CA -0.415 52.622 53.050 -0.022 0.000 0.856 231 N CB 0.343 38.819 38.487 -0.019 0.000 1.020 231 N HN 0.034 nan 8.380 nan 0.000 0.509 232 L N 0.867 122.067 121.223 -0.038 0.000 2.453 232 L HA 0.018 4.351 4.340 -0.012 0.000 0.272 232 L C 0.623 177.471 176.870 -0.037 0.000 1.182 232 L CA 0.329 55.139 54.840 -0.050 0.000 0.858 232 L CB 0.642 42.663 42.059 -0.064 0.000 1.120 232 L HN 0.177 nan 8.230 nan 0.000 0.474 233 D N 1.126 121.502 120.400 -0.040 0.000 2.514 233 D HA 0.137 4.770 4.640 -0.012 0.000 0.249 233 D C -0.165 176.115 176.300 -0.034 0.000 1.036 233 D CA 0.709 54.695 54.000 -0.024 0.000 0.911 233 D CB 0.990 41.786 40.800 -0.007 0.000 1.145 233 D HN 0.165 nan 8.370 nan 0.000 0.495 234 V N 2.031 121.898 119.914 -0.078 0.000 2.531 234 V HA 0.450 4.563 4.120 -0.012 0.000 0.301 234 V C -1.124 174.833 176.094 -0.229 0.000 1.034 234 V CA -0.781 61.447 62.300 -0.120 0.000 0.865 234 V CB 2.593 34.342 31.823 -0.123 0.000 0.995 234 V HN -0.023 nan 8.190 nan 0.000 0.424 235 L N 4.718 125.842 121.223 -0.165 0.000 2.476 235 L HA 0.628 4.961 4.340 -0.012 0.000 0.269 235 L C -0.697 176.121 176.870 -0.087 0.000 0.965 235 L CA 0.003 54.741 54.840 -0.170 0.000 0.845 235 L CB 2.126 44.129 42.059 -0.094 0.000 1.259 235 L HN 0.700 nan 8.230 nan 0.000 0.403 236 E N 5.879 126.001 120.200 -0.130 0.000 2.165 236 E HA 0.446 4.789 4.350 -0.012 0.000 0.266 236 E C -0.376 176.103 176.600 -0.202 0.000 0.889 236 E CA -0.296 56.053 56.400 -0.085 0.000 0.756 236 E CB 1.995 31.664 29.700 -0.053 0.000 1.131 236 E HN 0.659 nan 8.360 nan 0.000 0.411 237 L N 3.546 124.701 121.223 -0.113 0.000 3.333 237 L HA 0.230 4.563 4.340 -0.012 0.000 0.299 237 L C -0.271 176.689 176.870 0.151 0.000 1.256 237 L CA -0.363 54.495 54.840 0.031 0.000 1.037 237 L CB 0.193 42.365 42.059 0.188 0.000 1.423 237 L HN 0.438 nan 8.230 nan 0.000 0.605 238 F N -2.257 117.840 119.950 0.245 0.000 2.368 238 F HA 0.529 5.055 4.527 -0.001 0.000 0.315 238 F C 1.394 177.339 175.800 0.242 0.000 1.145 238 F CA -1.113 57.048 58.000 0.268 0.000 1.095 238 F CB 0.092 39.183 39.000 0.152 0.000 1.286 238 F HN -0.062 nan 8.300 nan 0.000 0.530 239 S N -0.026 116.067 115.700 0.655 0.000 3.641 239 S HA -0.197 4.266 4.470 -0.012 0.000 0.346 239 S C -0.108 174.563 174.600 0.117 0.000 1.074 239 S CA 0.409 58.823 58.200 0.357 0.000 1.026 239 S CB -1.674 61.766 63.200 0.400 0.000 0.908 239 S HN 0.689 nan 8.310 nan 0.000 0.479 240 Q N 1.234 121.059 119.800 0.043 0.000 2.392 240 Q HA 0.308 4.641 4.340 -0.012 0.000 0.262 240 Q C 0.464 176.480 176.000 0.028 0.000 1.003 240 Q CA 0.447 56.300 55.803 0.083 0.000 0.888 240 Q CB 0.396 29.275 28.738 0.235 0.000 1.260 240 Q HN 0.384 nan 8.270 nan 0.000 0.435 241 E N 1.071 121.359 120.200 0.146 0.000 2.218 241 E HA 0.317 4.660 4.350 -0.012 0.000 0.263 241 E C -1.131 175.555 176.600 0.144 0.000 0.879 241 E CA -0.405 56.066 56.400 0.118 0.000 0.762 241 E CB 1.479 31.265 29.700 0.143 0.000 1.166 241 E HN 0.481 nan 8.360 nan 0.000 0.415 242 C N 3.709 123.026 119.300 0.028 0.000 2.322 242 C HA 0.457 4.910 4.460 -0.012 0.000 0.324 242 C C -0.177 174.755 174.990 -0.096 0.000 1.249 242 C CA -0.840 58.163 59.018 -0.025 0.000 1.453 242 C CB 0.016 27.778 27.740 0.037 0.000 2.145 242 C HN 0.578 nan 8.230 nan 0.000 0.466 243 L N 5.137 126.273 121.223 -0.146 0.000 2.280 243 L HA 0.529 4.861 4.340 -0.012 0.000 0.287 243 L C -0.313 176.504 176.870 -0.089 0.000 1.023 243 L CA 0.338 55.104 54.840 -0.122 0.000 0.819 243 L CB 0.253 42.226 42.059 -0.143 0.000 1.212 243 L HN 0.579 nan 8.230 nan 0.000 0.420 244 N N 3.899 122.563 118.700 -0.060 0.000 2.513 244 N HA 0.212 4.945 4.740 -0.012 0.000 0.274 244 N C -0.438 175.053 175.510 -0.032 0.000 1.189 244 N CA -0.366 52.665 53.050 -0.031 0.000 0.975 244 N CB 0.813 39.298 38.487 -0.003 0.000 1.157 244 N HN 0.441 nan 8.380 nan 0.000 0.465 245 K N 1.659 122.048 120.400 -0.020 0.000 2.436 245 K HA 0.158 4.471 4.320 -0.012 0.000 0.275 245 K C -2.188 174.404 176.600 -0.014 0.000 0.999 245 K CA -1.063 55.214 56.287 -0.017 0.000 0.980 245 K CB -0.058 32.437 32.500 -0.008 0.000 0.919 245 K HN 0.343 nan 8.250 nan 0.000 0.484 246 P HA 0.035 nan 4.420 nan 0.000 0.266 246 P C -0.238 177.057 177.300 -0.009 0.000 1.195 246 P CA 0.135 63.225 63.100 -0.017 0.000 0.768 246 P CB 0.328 32.020 31.700 -0.014 0.000 0.838 247 I N -1.049 119.513 120.570 -0.014 0.000 2.910 247 I HA 0.513 4.676 4.170 -0.012 0.000 0.310 247 I C -0.232 175.883 176.117 -0.003 0.000 1.043 247 I CA -1.229 60.067 61.300 -0.006 0.000 1.053 247 I CB 1.692 39.690 38.000 -0.004 0.000 1.242 247 I HN 0.051 nan 8.210 nan 0.000 0.452 248 N N 1.935 120.640 118.700 0.009 0.000 2.492 248 N HA 0.037 4.770 4.740 -0.012 0.000 0.262 248 N C -0.642 174.889 175.510 0.035 0.000 1.202 248 N CA 0.109 53.177 53.050 0.030 0.000 0.926 248 N CB 0.338 38.844 38.487 0.033 0.000 1.078 248 N HN 0.687 nan 8.380 nan 0.000 0.454 249 H N 1.506 120.556 119.070 -0.033 0.000 2.929 249 H HA 0.034 4.583 4.556 -0.012 0.000 0.317 249 H C -0.140 175.174 175.328 -0.023 0.000 1.031 249 H CA 0.275 56.297 56.048 -0.043 0.000 1.466 249 H CB 0.463 30.197 29.762 -0.047 0.000 1.482 249 H HN 0.512 nan 8.280 nan 0.000 0.561 250 Q N 2.275 122.035 119.800 -0.068 0.000 2.534 250 Q HA 0.316 4.649 4.340 -0.012 0.000 0.290 250 Q C -0.193 175.792 176.000 -0.025 0.000 0.991 250 Q CA -0.880 54.952 55.803 0.048 0.000 0.783 250 Q CB 1.434 30.197 28.738 0.041 0.000 1.470 250 Q HN 0.505 nan 8.270 nan 0.000 0.406 251 S N 0.421 116.161 115.700 0.068 0.000 2.368 251 S HA -0.101 4.361 4.470 -0.012 0.000 0.225 251 S C -0.003 174.678 174.600 0.135 0.000 1.030 251 S CA 1.615 59.885 58.200 0.117 0.000 0.999 251 S CB -0.434 62.865 63.200 0.166 0.000 0.844 251 S HN 0.616 nan 8.310 nan 0.000 0.459 252 N N 1.118 119.861 118.700 0.072 0.000 2.699 252 N HA 0.431 5.164 4.740 -0.012 0.000 0.232 252 N C -1.288 174.263 175.510 0.067 0.000 1.027 252 N CA -0.234 52.850 53.050 0.056 0.000 0.920 252 N CB 0.959 39.449 38.487 0.005 0.000 1.148 252 N HN 0.100 nan 8.380 nan 0.000 0.509 253 L N 2.627 123.922 121.223 0.120 0.000 2.312 253 L HA 0.525 4.857 4.340 -0.012 0.000 0.281 253 L C -0.839 176.195 176.870 0.273 0.000 1.070 253 L CA -0.529 54.395 54.840 0.139 0.000 0.805 253 L CB 1.211 43.306 42.059 0.060 0.000 1.174 253 L HN 0.144 nan 8.230 nan 0.000 0.434 254 V N 5.300 125.340 119.914 0.209 0.000 2.531 254 V HA 0.542 4.654 4.120 -0.012 0.000 0.301 254 V C -0.777 175.465 176.094 0.247 0.000 1.034 254 V CA -0.714 61.715 62.300 0.215 0.000 0.865 254 V CB 1.962 33.843 31.823 0.097 0.000 0.995 254 V HN 0.445 nan 8.190 nan 0.000 0.424 255 V N 6.758 126.874 119.914 0.337 0.000 2.443 255 V HA 0.437 4.550 4.120 -0.012 0.000 0.293 255 V C -2.351 173.866 176.094 0.205 0.000 1.021 255 V CA -1.828 60.658 62.300 0.310 0.000 0.848 255 V CB 2.430 34.567 31.823 0.522 0.000 0.998 255 V HN 0.732 nan 8.190 nan 0.000 0.424 256 P HA 0.064 nan 4.420 nan 0.000 0.271 256 P C -0.396 176.994 177.300 0.149 0.000 1.216 256 P CA -0.032 63.133 63.100 0.108 0.000 0.771 256 P CB 0.525 32.273 31.700 0.080 0.000 0.864 257 N N 1.925 120.703 118.700 0.129 0.000 2.470 257 N HA 0.078 4.811 4.740 -0.012 0.000 0.268 257 N C 0.586 176.165 175.510 0.114 0.000 1.136 257 N CA -0.121 53.011 53.050 0.137 0.000 0.961 257 N CB 0.433 38.983 38.487 0.106 0.000 1.067 257 N HN 0.348 nan 8.380 nan 0.000 0.468 258 T N -0.590 114.033 114.554 0.116 0.000 3.040 258 T HA 0.132 4.475 4.350 -0.012 0.000 0.266 258 T C 0.336 175.037 174.700 0.001 0.000 1.005 258 T CA -0.330 61.803 62.100 0.055 0.000 0.906 258 T CB 0.081 68.983 68.868 0.057 0.000 1.082 258 T HN 0.126 nan 8.240 nan 0.000 0.531 259 V N 2.484 122.374 119.914 -0.040 0.000 2.455 259 V HA 0.368 4.481 4.120 -0.012 0.000 0.273 259 V C 0.039 176.089 176.094 -0.073 0.000 1.045 259 V CA -0.344 61.849 62.300 -0.178 0.000 0.976 259 V CB 0.548 32.087 31.823 -0.474 0.000 0.993 259 V HN 0.359 nan 8.190 nan 0.000 0.475 260 K N 3.531 123.924 120.400 -0.012 0.000 2.324 260 K HA 0.419 4.732 4.320 -0.012 0.000 0.253 260 K C -0.310 176.306 176.600 0.026 0.000 0.932 260 K CA -0.884 55.408 56.287 0.009 0.000 0.799 260 K CB 1.899 34.392 32.500 -0.011 0.000 1.154 260 K HN 0.570 nan 8.250 nan 0.000 0.425 261 N N 0.328 119.038 118.700 0.016 0.000 2.327 261 N HA 0.028 4.761 4.740 -0.012 0.000 0.257 261 N C 1.026 176.495 175.510 -0.069 0.000 1.281 261 N CA 0.180 53.222 53.050 -0.014 0.000 0.942 261 N CB 0.808 39.300 38.487 0.008 0.000 1.199 261 N HN 0.643 nan 8.380 nan 0.000 0.532 262 T N -2.247 112.253 114.554 -0.090 0.000 2.881 262 T HA -0.186 4.157 4.350 -0.012 0.000 0.270 262 T C 0.827 175.493 174.700 -0.058 0.000 1.068 262 T CA 1.494 63.540 62.100 -0.090 0.000 1.131 262 T CB -0.349 68.467 68.868 -0.087 0.000 0.871 262 T HN 0.677 nan 8.240 nan 0.000 0.479 263 D N 0.851 121.228 120.400 -0.040 0.000 2.340 263 D HA 0.224 4.856 4.640 -0.012 0.000 0.220 263 D C 1.659 177.946 176.300 -0.023 0.000 1.039 263 D CA 0.536 54.520 54.000 -0.028 0.000 0.866 263 D CB -0.682 40.107 40.800 -0.019 0.000 0.913 263 D HN 0.601 nan 8.370 nan 0.000 0.523 264 G N 0.429 109.213 108.800 -0.026 0.000 2.199 264 G HA2 -0.303 3.649 3.960 -0.012 0.000 0.254 264 G HA3 -0.303 3.649 3.960 -0.012 0.000 0.254 264 G C 0.432 175.327 174.900 -0.007 0.000 0.982 264 G CA 0.457 45.546 45.100 -0.018 0.000 0.632 264 G HN 0.819 nan 8.290 nan 0.000 0.529 265 S N 0.414 116.112 115.700 -0.003 0.000 2.585 265 S HA 0.676 5.139 4.470 -0.012 0.000 0.273 265 S C 0.615 175.223 174.600 0.013 0.000 1.339 265 S CA -0.736 57.468 58.200 0.007 0.000 1.028 265 S CB 1.461 64.666 63.200 0.009 0.000 0.906 265 S HN 0.664 nan 8.310 nan 0.000 0.528 266 L N 2.010 123.248 121.223 0.024 0.000 2.456 266 L HA 0.251 4.584 4.340 -0.012 0.000 0.272 266 L C -0.244 176.636 176.870 0.017 0.000 1.189 266 L CA -0.722 54.135 54.840 0.028 0.000 0.846 266 L CB 0.461 42.560 42.059 0.066 0.000 1.111 266 L HN 0.491 nan 8.230 nan 0.000 0.475 267 V N 2.150 122.056 119.914 -0.012 0.000 2.406 267 V HA 0.114 4.226 4.120 -0.012 0.000 0.272 267 V C 0.503 176.539 176.094 -0.096 0.000 1.043 267 V CA -0.499 61.786 62.300 -0.025 0.000 0.915 267 V CB 1.171 32.983 31.823 -0.018 0.000 0.988 267 V HN 0.772 nan 8.190 nan 0.000 0.466 268 T N 8.540 123.027 114.554 -0.112 0.000 2.916 268 T HA 0.184 4.527 4.350 -0.012 0.000 0.303 268 T C -2.218 172.320 174.700 -0.270 0.000 1.025 268 T CA -0.494 61.420 62.100 -0.309 0.000 1.142 268 T CB 0.661 69.439 68.868 -0.151 0.000 0.947 268 T HN 0.481 nan 8.240 nan 0.000 0.544 269 P HA 0.086 nan 4.420 nan 0.000 0.266 269 P C 0.781 178.043 177.300 -0.063 0.000 1.195 269 P CA -0.108 62.880 63.100 -0.187 0.000 0.768 269 P CB 0.710 32.156 31.700 -0.424 0.000 0.838 270 E N 2.787 123.034 120.200 0.079 0.000 2.021 270 E HA -0.009 4.334 4.350 -0.012 0.000 0.189 270 E C -0.024 176.608 176.600 0.054 0.000 0.980 270 E CA 0.878 57.330 56.400 0.087 0.000 0.803 270 E CB 0.129 29.912 29.700 0.138 0.000 0.766 270 E HN 0.355 nan 8.360 nan 0.000 0.449 271 I N 1.204 121.821 120.570 0.079 0.000 2.607 271 I HA 0.321 4.484 4.170 -0.012 0.000 0.290 271 I C -0.987 175.204 176.117 0.123 0.000 1.129 271 I CA -0.669 60.674 61.300 0.072 0.000 1.042 271 I CB 2.264 40.306 38.000 0.069 0.000 1.242 271 I HN 0.063 nan 8.210 nan 0.000 0.421 272 I N 4.526 125.149 120.570 0.088 0.000 2.441 272 I HA 0.295 4.458 4.170 -0.012 0.000 0.295 272 I C 0.593 176.837 176.117 0.211 0.000 0.994 272 I CA -0.471 60.915 61.300 0.143 0.000 1.144 272 I CB 2.077 40.017 38.000 -0.101 0.000 1.314 272 I HN 0.626 nan 8.210 nan 0.000 0.445 273 S N 3.740 119.672 115.700 0.387 0.000 2.580 273 S HA 0.041 4.503 4.470 -0.012 0.000 0.266 273 S C 0.341 175.191 174.600 0.417 0.000 1.354 273 S CA -0.332 58.077 58.200 0.348 0.000 1.008 273 S CB 0.473 63.858 63.200 0.307 0.000 0.898 273 S HN 0.820 nan 8.310 nan 0.000 0.555 274 D N 0.685 121.243 120.400 0.265 0.000 2.708 274 D HA -0.162 4.470 4.640 -0.012 0.000 0.236 274 D C -0.320 176.130 176.300 0.251 0.000 1.146 274 D CA 1.216 55.365 54.000 0.248 0.000 0.662 274 D CB -1.613 39.332 40.800 0.241 0.000 1.059 274 D HN 0.793 nan 8.370 nan 0.000 0.428 275 D N -2.033 118.461 120.400 0.156 0.000 3.012 275 D HA -0.163 4.470 4.640 -0.012 0.000 0.222 275 D C 1.043 177.355 176.300 0.021 0.000 1.167 275 D CA 1.589 55.639 54.000 0.082 0.000 0.854 275 D CB -1.296 39.552 40.800 0.080 0.000 1.107 275 D HN 0.650 nan 8.370 nan 0.000 0.421 276 G N 0.298 109.063 108.800 -0.058 0.000 2.634 276 G HA2 0.429 4.382 3.960 -0.012 0.000 0.255 276 G HA3 0.429 4.382 3.960 -0.012 0.000 0.255 276 G C 0.146 174.839 174.900 -0.345 0.000 1.205 276 G CA 0.266 45.108 45.100 -0.429 0.000 0.884 276 G HN 0.279 nan 8.290 nan 0.000 0.549 277 D N -2.256 117.910 120.400 -0.390 0.000 2.592 277 D HA 0.374 5.007 4.640 -0.012 0.000 0.263 277 D C -1.775 174.398 176.300 -0.212 0.000 1.132 277 D CA -0.841 53.025 54.000 -0.225 0.000 0.996 277 D CB 1.717 42.437 40.800 -0.134 0.000 1.442 277 D HN 0.282 nan 8.370 nan 0.000 0.486 278 Y N 0.061 120.203 120.300 -0.264 0.000 2.331 278 Y HA 0.395 4.939 4.550 -0.010 0.000 0.334 278 Y C -0.950 174.845 175.900 -0.175 0.000 0.960 278 Y CA -0.908 57.038 58.100 -0.257 0.000 1.130 278 Y CB 1.637 39.958 38.460 -0.232 0.000 1.164 278 Y HN 0.502 nan 8.280 nan 0.000 0.458 279 E N 6.729 126.609 120.200 -0.534 0.000 2.489 279 E HA 0.176 4.519 4.350 -0.012 0.000 0.232 279 E C -0.743 175.434 176.600 -0.705 0.000 0.990 279 E CA -0.751 55.361 56.400 -0.480 0.000 0.768 279 E CB 0.510 30.048 29.700 -0.270 0.000 1.270 279 E HN 0.525 nan 8.360 nan 0.000 0.423 280 K N 4.906 124.730 120.400 -0.960 0.000 2.511 280 K HA -0.035 4.278 4.320 -0.012 0.000 0.277 280 K C -1.791 174.579 176.600 -0.384 0.000 1.025 280 K CA -0.242 55.543 56.287 -0.837 0.000 1.112 280 K CB 0.610 32.876 32.500 -0.390 0.000 0.859 280 K HN 0.382 nan 8.250 nan 0.000 0.485 281 P HA 0.166 nan 4.420 nan 0.000 0.263 281 P C -0.974 176.270 177.300 -0.094 0.000 1.448 281 P CA -0.217 62.793 63.100 -0.150 0.000 0.983 281 P CB 0.295 31.980 31.700 -0.025 0.000 1.481 282 N N 0.176 118.731 118.700 -0.243 0.000 2.362 282 N HA 0.237 4.970 4.740 -0.012 0.000 0.298 282 N C -0.554 174.886 175.510 -0.117 0.000 1.048 282 N CA -0.564 52.423 53.050 -0.105 0.000 0.858 282 N CB 2.595 41.020 38.487 -0.104 0.000 1.218 282 N HN -0.222 nan 8.380 nan 0.000 0.488 283 V N 2.203 122.069 119.914 -0.081 0.000 2.498 283 V HA 0.306 4.419 4.120 -0.012 0.000 0.279 283 V C 0.352 176.222 176.094 -0.375 0.000 1.048 283 V CA -0.248 61.855 62.300 -0.328 0.000 0.967 283 V CB 0.587 32.045 31.823 -0.609 0.000 0.988 283 V HN 0.473 nan 8.190 nan 0.000 0.473 284 K N 4.455 124.530 120.400 -0.541 0.000 2.371 284 K HA 0.588 4.901 4.320 -0.012 0.000 0.251 284 K C -1.435 174.954 176.600 -0.351 0.000 0.934 284 K CA -0.540 55.589 56.287 -0.264 0.000 0.798 284 K CB 2.514 34.922 32.500 -0.154 0.000 1.204 284 K HN 0.613 nan 8.250 nan 0.000 0.427 285 W N 1.261 122.564 121.300 0.004 0.000 2.936 285 W HA 0.235 4.887 4.660 -0.013 0.000 0.338 285 W C -0.372 176.182 176.519 0.059 0.000 1.121 285 W CA -0.671 56.688 57.345 0.024 0.000 1.209 285 W CB 1.607 31.069 29.460 0.002 0.000 1.420 285 W HN 0.598 nan 8.180 nan 0.000 0.516 286 H N 2.906 122.081 119.070 0.175 0.000 2.724 286 H HA 0.307 4.855 4.556 -0.013 0.000 0.278 286 H C -0.840 174.528 175.328 0.066 0.000 1.159 286 H CA -0.716 55.384 56.048 0.086 0.000 1.254 286 H CB 0.813 30.605 29.762 0.050 0.000 1.412 286 H HN 0.132 nan 8.280 nan 0.000 0.488 287 L N 8.173 129.475 121.223 0.131 0.000 2.292 287 L HA 0.366 4.699 4.340 -0.012 0.000 0.284 287 L C -2.318 174.458 176.870 -0.158 0.000 1.065 287 L CA -1.728 53.062 54.840 -0.083 0.000 0.806 287 L CB 0.906 42.827 42.059 -0.230 0.000 1.175 287 L HN 0.546 nan 8.230 nan 0.000 0.431 288 P HA 0.106 nan 4.420 nan 0.000 0.274 288 P C 0.109 177.238 177.300 -0.284 0.000 1.231 288 P CA -0.329 62.514 63.100 -0.429 0.000 0.790 288 P CB 0.599 31.718 31.700 -0.968 0.000 0.951 289 E N 1.219 121.307 120.200 -0.186 0.000 2.160 289 E HA -0.195 4.148 4.350 -0.012 0.000 0.195 289 E C 0.919 177.475 176.600 -0.073 0.000 0.991 289 E CA 1.236 57.611 56.400 -0.041 0.000 0.810 289 E CB -0.294 29.417 29.700 0.019 0.000 0.742 289 E HN 0.562 nan 8.360 nan 0.000 0.466 290 F N -0.317 119.660 119.950 0.046 0.000 2.765 290 F HA 0.339 4.859 4.527 -0.013 0.000 0.302 290 F C 0.376 176.207 175.800 0.051 0.000 1.111 290 F CA -0.284 57.729 58.000 0.021 0.000 1.359 290 F CB -0.204 38.799 39.000 0.005 0.000 1.097 290 F HN -0.322 nan 8.300 nan 0.000 0.577 291 T N 1.858 116.333 114.554 -0.131 0.000 2.799 291 T HA 0.162 4.505 4.350 -0.012 0.000 0.286 291 T C 0.413 175.153 174.700 0.067 0.000 0.973 291 T CA -0.445 61.640 62.100 -0.026 0.000 1.035 291 T CB 0.879 69.647 68.868 -0.167 0.000 0.932 291 T HN 0.395 nan 8.240 nan 0.000 0.469 292 N N 2.201 120.930 118.700 0.049 0.000 2.241 292 N HA 0.126 4.858 4.740 -0.012 0.000 0.238 292 N C -0.487 175.013 175.510 -0.016 0.000 1.244 292 N CA 0.085 53.177 53.050 0.070 0.000 0.880 292 N CB 0.679 39.204 38.487 0.064 0.000 1.179 292 N HN 0.702 nan 8.380 nan 0.000 0.513 293 E N 0.766 120.918 120.200 -0.081 0.000 2.381 293 E HA 0.187 4.530 4.350 -0.012 0.000 0.286 293 E C -1.499 174.984 176.600 -0.195 0.000 0.960 293 E CA -0.725 55.600 56.400 -0.124 0.000 0.793 293 E CB 1.786 31.445 29.700 -0.068 0.000 1.225 293 E HN -0.020 nan 8.360 nan 0.000 0.420 294 V N 0.545 120.278 119.914 -0.302 0.000 3.113 294 V HA 0.984 5.097 4.120 -0.012 0.000 0.316 294 V C -0.463 175.548 176.094 -0.139 0.000 1.125 294 V CA 0.005 62.085 62.300 -0.368 0.000 1.026 294 V CB 1.549 32.709 31.823 -1.104 0.000 1.080 294 V HN 0.821 nan 8.190 nan 0.000 0.444 295 S N 0.827 116.589 115.700 0.104 0.000 2.615 295 S HA 0.918 5.380 4.470 -0.012 0.000 0.269 295 S C -1.148 173.732 174.600 0.467 0.000 1.161 295 S CA -0.604 57.700 58.200 0.174 0.000 0.817 295 S CB 1.813 65.027 63.200 0.024 0.000 1.131 295 S HN 2.171 nan 8.310 nan 0.000 0.467 296 F N -0.648 119.424 119.950 0.203 0.000 2.631 296 F HA 0.810 5.328 4.527 -0.014 0.000 0.308 296 F C -1.414 174.421 175.800 0.059 0.000 1.097 296 F CA -1.425 56.663 58.000 0.146 0.000 0.952 296 F CB 0.808 39.892 39.000 0.139 0.000 1.307 296 F HN 0.487 nan 8.300 nan 0.000 0.450 297 I N 3.588 124.264 120.570 0.176 0.000 2.385 297 I HA 0.381 4.543 4.170 -0.012 0.000 0.294 297 I C -0.359 175.833 176.117 0.126 0.000 0.988 297 I CA -0.786 60.492 61.300 -0.035 0.000 1.265 297 I CB 1.145 39.122 38.000 -0.038 0.000 1.388 297 I HN 0.735 nan 8.210 nan 0.000 0.480 298 F N 6.067 125.999 119.950 -0.031 0.000 2.507 298 F HA 0.732 5.252 4.527 -0.011 0.000 0.327 298 F C -1.240 174.560 175.800 0.001 0.000 1.068 298 F CA -1.226 56.765 58.000 -0.015 0.000 0.965 298 F CB 1.310 40.262 39.000 -0.080 0.000 1.192 298 F HN 0.351 nan 8.300 nan 0.000 0.476 299 Y N 2.008 122.405 120.300 0.162 0.000 2.441 299 Y HA 0.534 5.079 4.550 -0.009 0.000 0.334 299 Y C -1.736 174.271 175.900 0.178 0.000 1.061 299 Y CA -0.778 57.404 58.100 0.137 0.000 1.032 299 Y CB 1.867 40.394 38.460 0.112 0.000 1.266 299 Y HN 0.874 nan 8.280 nan 0.000 0.441 300 Q N 8.340 127.699 119.800 -0.735 0.000 2.274 300 Q HA 0.535 4.868 4.340 -0.012 0.000 0.268 300 Q C -3.062 172.553 176.000 -0.642 0.000 1.015 300 Q CA -2.409 53.082 55.803 -0.521 0.000 0.775 300 Q CB 2.814 31.561 28.738 0.016 0.000 1.256 300 Q HN 0.391 nan 8.270 nan 0.000 0.442 301 P HA 0.109 nan 4.420 nan 0.000 0.276 301 P C -0.863 176.419 177.300 -0.029 0.000 1.235 301 P CA -0.105 62.925 63.100 -0.117 0.000 0.772 301 P CB 1.041 32.772 31.700 0.051 0.000 0.871 302 V N 4.342 124.270 119.914 0.022 0.000 2.459 302 V HA 0.384 4.497 4.120 -0.012 0.000 0.295 302 V C 0.364 176.468 176.094 0.016 0.000 1.029 302 V CA -0.136 62.171 62.300 0.011 0.000 0.874 302 V CB 1.942 33.767 31.823 0.003 0.000 0.985 302 V HN 0.506 nan 8.190 nan 0.000 0.438 303 T N 6.441 120.997 114.554 0.003 0.000 2.815 303 T HA 0.664 5.007 4.350 -0.012 0.000 0.289 303 T C -0.452 174.240 174.700 -0.013 0.000 1.000 303 T CA -0.092 62.009 62.100 0.003 0.000 0.958 303 T CB 0.627 69.500 68.868 0.009 0.000 0.944 303 T HN 0.417 nan 8.240 nan 0.000 0.442 304 I N 3.080 123.638 120.570 -0.018 0.000 2.439 304 I HA 0.495 4.657 4.170 -0.012 0.000 0.283 304 I C 1.122 177.225 176.117 -0.022 0.000 1.023 304 I CA -0.534 60.750 61.300 -0.028 0.000 1.100 304 I CB 1.228 39.202 38.000 -0.044 0.000 1.238 304 I HN 0.872 nan 8.210 nan 0.000 0.445 305 G N 6.035 114.825 108.800 -0.017 0.000 2.629 305 G HA2 -0.385 3.568 3.960 -0.012 0.000 0.313 305 G HA3 -0.385 3.568 3.960 -0.012 0.000 0.313 305 G C 0.756 175.651 174.900 -0.007 0.000 1.217 305 G CA 0.652 45.745 45.100 -0.013 0.000 0.994 305 G HN 0.573 nan 8.290 nan 0.000 0.549 306 K N 1.522 121.918 120.400 -0.007 0.000 2.365 306 K HA 0.583 4.896 4.320 -0.012 0.000 0.197 306 K C 1.436 178.036 176.600 0.000 0.000 1.042 306 K CA 1.004 57.290 56.287 -0.001 0.000 0.987 306 K CB -0.032 32.468 32.500 0.000 0.000 0.779 306 K HN 0.872 nan 8.250 nan 0.000 0.484 307 A N 1.288 124.103 122.820 -0.008 0.000 2.366 307 A HA 0.304 4.617 4.320 -0.012 0.000 0.272 307 A C -0.240 177.347 177.584 0.005 0.000 1.135 307 A CA -0.272 51.760 52.037 -0.008 0.000 0.804 307 A CB 0.374 19.356 19.000 -0.030 0.000 1.064 307 A HN -0.116 nan 8.150 nan 0.000 0.499 308 K N 1.352 121.766 120.400 0.023 0.000 2.292 308 K HA 0.745 5.058 4.320 -0.012 0.000 0.257 308 K C -0.964 175.677 176.600 0.068 0.000 0.940 308 K CA -0.222 56.091 56.287 0.045 0.000 0.811 308 K CB 1.500 34.032 32.500 0.052 0.000 1.120 308 K HN 0.936 nan 8.250 nan 0.000 0.428 309 A N 4.268 127.141 122.820 0.089 0.000 2.539 309 A HA 0.643 4.956 4.320 -0.012 0.000 0.296 309 A C -1.040 176.674 177.584 0.216 0.000 1.073 309 A CA -0.843 51.278 52.037 0.139 0.000 0.700 309 A CB 1.135 20.192 19.000 0.096 0.000 1.296 309 A HN 0.698 nan 8.150 nan 0.000 0.405 310 R N 0.826 121.522 120.500 0.326 0.000 2.210 310 R HA 0.290 4.623 4.340 -0.012 0.000 0.338 310 R C -1.299 175.296 176.300 0.492 0.000 1.062 310 R CA -0.160 56.233 56.100 0.489 0.000 0.902 310 R CB 0.619 31.224 30.300 0.509 0.000 1.050 310 R HN 0.532 nan 8.270 nan 0.000 0.461 311 F N 5.461 125.524 119.950 0.189 0.000 2.390 311 F HA 0.223 4.740 4.527 -0.016 0.000 0.361 311 F C -0.361 175.657 175.800 0.364 0.000 1.124 311 F CA -0.756 57.377 58.000 0.221 0.000 1.149 311 F CB 0.160 39.235 39.000 0.125 0.000 1.160 311 F HN 0.436 nan 8.300 nan 0.000 0.501 312 H N 4.224 123.345 119.070 0.086 0.000 2.894 312 H HA 0.681 5.235 4.556 -0.004 0.000 0.367 312 H C -1.031 173.902 175.328 -0.658 0.000 1.144 312 H CA -0.177 55.733 56.048 -0.230 0.000 1.180 312 H CB 1.794 31.629 29.762 0.121 0.000 1.758 312 H HN 0.822 nan 8.280 nan 0.000 0.541 313 G N 2.714 110.239 108.800 -2.124 0.000 2.430 313 G HA2 0.337 4.289 3.960 -0.012 0.000 0.300 313 G HA3 0.337 4.289 3.960 -0.012 0.000 0.300 313 G C -1.831 172.233 174.900 -1.394 0.000 1.330 313 G CA -1.038 43.073 45.100 -1.650 0.000 0.813 313 G HN 0.676 nan 8.290 nan 0.000 0.487 314 R N -0.307 119.812 120.500 -0.635 0.000 2.561 314 R HA 0.644 4.976 4.340 -0.012 0.000 0.297 314 R C -1.411 174.743 176.300 -0.242 0.000 0.969 314 R CA -0.523 55.350 56.100 -0.379 0.000 0.879 314 R CB 2.143 32.291 30.300 -0.252 0.000 1.178 314 R HN 0.374 nan 8.270 nan 0.000 0.445 315 V N 3.838 123.498 119.914 -0.424 0.000 2.370 315 V HA 0.316 4.428 4.120 -0.012 0.000 0.279 315 V C -0.180 175.682 176.094 -0.387 0.000 1.029 315 V CA -0.328 61.684 62.300 -0.480 0.000 0.870 315 V CB 1.620 32.840 31.823 -1.004 0.000 0.984 315 V HN 0.798 nan 8.190 nan 0.000 0.451 316 T N 4.808 119.245 114.554 -0.196 0.000 2.771 316 T HA 0.395 4.737 4.350 -0.012 0.000 0.281 316 T C -0.347 174.297 174.700 -0.094 0.000 0.982 316 T CA -0.320 61.705 62.100 -0.124 0.000 0.978 316 T CB 1.346 70.158 68.868 -0.093 0.000 0.930 316 T HN 0.632 nan 8.240 nan 0.000 0.447 317 Q N 4.441 124.187 119.800 -0.091 0.000 2.508 317 Q HA 0.372 4.705 4.340 -0.012 0.000 0.247 317 Q C -2.704 173.226 176.000 -0.116 0.000 1.047 317 Q CA -2.307 53.441 55.803 -0.091 0.000 0.783 317 Q CB 0.882 29.559 28.738 -0.101 0.000 1.172 317 Q HN 0.247 nan 8.270 nan 0.000 0.515 318 P HA 0.163 nan 4.420 nan 0.000 0.272 318 P C -0.860 176.402 177.300 -0.062 0.000 1.223 318 P CA -0.035 63.026 63.100 -0.066 0.000 0.784 318 P CB 0.817 32.491 31.700 -0.043 0.000 0.923 319 L N 1.776 122.972 121.223 -0.045 0.000 2.342 319 L HA 0.612 4.944 4.340 -0.012 0.000 0.271 319 L C 0.572 177.452 176.870 0.017 0.000 1.008 319 L CA -0.849 53.980 54.840 -0.018 0.000 0.818 319 L CB 1.774 43.827 42.059 -0.010 0.000 1.296 319 L HN 0.377 nan 8.230 nan 0.000 0.427 320 K N 0.240 120.657 120.400 0.028 0.000 2.395 320 K HA 0.583 4.895 4.320 -0.012 0.000 0.247 320 K C -0.867 175.758 176.600 0.041 0.000 0.973 320 K CA -1.005 55.297 56.287 0.024 0.000 0.828 320 K CB 2.380 34.886 32.500 0.011 0.000 1.272 320 K HN 0.284 nan 8.250 nan 0.000 0.439 321 E N 0.000 120.210 120.200 0.018 0.000 2.725 321 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 321 E CA 0.000 56.405 56.400 0.008 0.000 0.976 321 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 321 E HN 0.000 nan 8.360 nan 0.000 0.440