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 3mp4_1_D DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPMDGLQNE KNIVSTPVKI KLIDMLSEAG LSVIETTSFV DATA SEQUENCE SPKWVPQMGD HTEVLKGIQK FPGINYPVLT PNLKGFEAAV AAGAKEVVIF DATA SEQUENCE GAASELFTKK NINCSIEESF QRFDAILKAA QSANISVRGY VSCALGCPYE DATA SEQUENCE GKISPAKVAE VTKKFYSMGC YEISLGDTIG VGTPGIMKDM LSAVMQEVPL DATA SEQUENCE AALAVHCHDT YGQALANTLM ALQMGVSVVD SSVAGLGGCP YAQGASGNLA DATA SEQUENCE TEDLVYMLEG LGIHTGVNLQ KLLEAGNFIC QALNRKTSSK VAQATC 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 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.699 174.700 -0.002 0.000 1.109 28 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 28 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 29 L N 3.347 124.569 121.223 -0.001 0.000 2.490 29 L HA 0.318 4.658 4.340 -0.000 0.000 0.274 29 L C -1.497 175.376 176.870 0.004 0.000 1.201 29 L CA -1.314 53.527 54.840 0.001 0.000 0.869 29 L CB 0.073 42.132 42.059 0.000 0.000 1.123 29 L HN 0.547 nan 8.230 nan 0.000 0.484 30 P HA 0.113 nan 4.420 nan 0.000 0.274 30 P C -0.339 176.971 177.300 0.017 0.000 1.237 30 P CA -0.502 62.605 63.100 0.011 0.000 0.793 30 P CB 1.207 32.915 31.700 0.014 0.000 0.977 31 K N 0.256 120.668 120.400 0.021 0.000 2.167 31 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 31 K C 1.006 177.642 176.600 0.060 0.000 1.052 31 K CA 1.115 57.419 56.287 0.029 0.000 0.956 31 K CB 0.036 32.546 32.500 0.017 0.000 0.735 31 K HN 0.512 nan 8.250 nan 0.000 0.451 32 R N -0.759 119.780 120.500 0.066 0.000 2.725 32 R HA 0.579 4.919 4.340 -0.000 0.000 0.277 32 R C -1.336 175.008 176.300 0.074 0.000 0.987 32 R CA -0.940 55.229 56.100 0.115 0.000 0.901 32 R CB 1.792 32.193 30.300 0.168 0.000 1.207 32 R HN -0.273 nan 8.270 nan 0.000 0.463 33 V N 1.850 121.800 119.914 0.060 0.000 2.588 33 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 33 V C -0.415 175.690 176.094 0.018 0.000 1.042 33 V CA -0.872 61.444 62.300 0.027 0.000 0.877 33 V CB 1.985 33.811 31.823 0.005 0.000 0.996 33 V HN 0.686 nan 8.190 nan 0.000 0.425 34 K N 5.740 126.153 120.400 0.022 0.000 2.263 34 K HA 0.481 4.800 4.320 -0.000 0.000 0.282 34 K C -0.665 175.932 176.600 -0.005 0.000 1.089 34 K CA -0.369 55.926 56.287 0.014 0.000 0.907 34 K CB 0.481 32.999 32.500 0.031 0.000 1.148 34 K HN 0.627 nan 8.250 nan 0.000 0.470 35 I N 4.272 124.827 120.570 -0.024 0.000 2.441 35 I HA 0.058 4.228 4.170 -0.000 0.000 0.287 35 I C -0.042 176.053 176.117 -0.037 0.000 1.049 35 I CA -0.737 60.545 61.300 -0.030 0.000 1.381 35 I CB 1.513 39.490 38.000 -0.039 0.000 1.409 35 I HN 0.208 nan 8.210 nan 0.000 0.523 36 V N 5.952 125.843 119.914 -0.038 0.000 2.294 36 V HA 0.132 4.252 4.120 -0.000 0.000 0.272 36 V C 0.170 176.224 176.094 -0.067 0.000 1.027 36 V CA -0.579 61.692 62.300 -0.047 0.000 0.823 36 V CB 1.072 32.873 31.823 -0.037 0.000 1.030 36 V HN 0.654 nan 8.190 nan 0.000 0.457 37 E N 4.093 124.255 120.200 -0.063 0.000 2.324 37 E HA 0.190 4.540 4.350 -0.000 0.000 0.271 37 E C 0.540 177.103 176.600 -0.061 0.000 1.028 37 E CA -0.021 56.343 56.400 -0.059 0.000 0.890 37 E CB 1.409 31.081 29.700 -0.047 0.000 1.004 37 E HN 0.516 nan 8.360 nan 0.000 0.431 38 V N 2.355 122.221 119.914 -0.080 0.000 3.477 38 V HA 0.403 4.523 4.120 -0.000 0.000 0.297 38 V C 1.469 177.535 176.094 -0.047 0.000 1.433 38 V CA 0.533 62.784 62.300 -0.081 0.000 1.052 38 V CB 0.163 31.892 31.823 -0.157 0.000 0.895 38 V HN 0.620 nan 8.190 nan 0.000 0.438 39 G N 2.703 111.484 108.800 -0.032 0.000 2.599 39 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 39 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 39 G C 0.273 175.170 174.900 -0.006 0.000 1.193 39 G CA 1.777 46.868 45.100 -0.016 0.000 0.778 39 G HN 0.618 nan 8.290 nan 0.000 0.589 40 P HA -0.049 nan 4.420 nan 0.000 0.222 40 P C 1.635 178.940 177.300 0.007 0.000 1.147 40 P CA 1.130 64.241 63.100 0.018 0.000 0.790 40 P CB 0.101 31.825 31.700 0.041 0.000 0.780 41 M N 0.303 119.902 119.600 -0.003 0.000 2.643 41 M HA 0.040 4.520 4.480 -0.000 0.000 0.209 41 M C 1.739 178.023 176.300 -0.027 0.000 1.328 41 M CA 1.394 56.685 55.300 -0.014 0.000 1.305 41 M CB -1.414 31.174 32.600 -0.020 0.000 1.048 41 M HN -0.232 nan 8.290 nan 0.000 0.504 42 D N -0.298 120.079 120.400 -0.038 0.000 2.182 42 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 42 D C 1.720 178.018 176.300 -0.004 0.000 0.986 42 D CA 1.690 55.678 54.000 -0.021 0.000 0.847 42 D CB -0.193 40.608 40.800 0.001 0.000 0.942 42 D HN 0.542 nan 8.370 nan 0.000 0.467 43 G N -0.099 108.692 108.800 -0.015 0.000 2.424 43 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.214 43 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.214 43 G C 1.421 176.310 174.900 -0.018 0.000 1.202 43 G CA 0.410 45.498 45.100 -0.019 0.000 0.793 43 G HN 0.233 nan 8.290 nan 0.000 0.534 44 L N 0.697 121.910 121.223 -0.016 0.000 2.042 44 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 44 L C 2.871 179.733 176.870 -0.014 0.000 1.076 44 L CA 1.855 56.685 54.840 -0.017 0.000 0.749 44 L CB -0.967 41.084 42.059 -0.014 0.000 0.893 44 L HN 0.371 nan 8.230 nan 0.000 0.432 45 Q N -0.468 119.326 119.800 -0.010 0.000 2.181 45 Q HA -0.227 4.113 4.340 -0.000 0.000 0.205 45 Q C 1.145 177.147 176.000 0.003 0.000 0.980 45 Q CA 1.954 57.755 55.803 -0.004 0.000 0.862 45 Q CB -0.008 28.726 28.738 -0.007 0.000 0.905 45 Q HN 0.587 nan 8.270 nan 0.000 0.429 46 N N -0.017 118.684 118.700 0.002 0.000 2.235 46 N HA 0.044 4.784 4.740 -0.000 0.000 0.209 46 N C -0.929 174.576 175.510 -0.009 0.000 1.122 46 N CA -0.191 52.863 53.050 0.006 0.000 0.845 46 N CB 0.610 39.107 38.487 0.017 0.000 1.004 46 N HN 0.102 nan 8.380 nan 0.000 0.499 47 E N 0.694 120.885 120.200 -0.015 0.000 2.266 47 E HA 0.203 4.553 4.350 -0.000 0.000 0.277 47 E C 0.531 177.118 176.600 -0.021 0.000 1.018 47 E CA -0.187 56.199 56.400 -0.023 0.000 0.840 47 E CB 0.844 30.526 29.700 -0.029 0.000 1.082 47 E HN -0.036 nan 8.360 nan 0.000 0.395 48 K N 1.911 122.297 120.400 -0.023 0.000 2.103 48 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 48 K C 0.155 176.741 176.600 -0.023 0.000 1.052 48 K CA 0.522 56.796 56.287 -0.021 0.000 0.945 48 K CB -0.009 32.478 32.500 -0.021 0.000 0.722 48 K HN 0.422 nan 8.250 nan 0.000 0.443 49 N N 1.288 119.970 118.700 -0.029 0.000 2.493 49 N HA 0.235 4.975 4.740 -0.000 0.000 0.275 49 N C 0.053 175.542 175.510 -0.035 0.000 1.186 49 N CA -0.235 52.795 53.050 -0.033 0.000 0.978 49 N CB 0.957 39.420 38.487 -0.041 0.000 1.184 49 N HN 0.082 nan 8.380 nan 0.000 0.487 50 I N -2.297 118.251 120.570 -0.036 0.000 2.797 50 I HA 0.715 4.885 4.170 -0.000 0.000 0.307 50 I C -0.039 176.051 176.117 -0.046 0.000 1.033 50 I CA -1.220 60.058 61.300 -0.037 0.000 1.071 50 I CB 1.839 39.821 38.000 -0.030 0.000 1.255 50 I HN 0.166 nan 8.210 nan 0.000 0.445 51 V N 0.256 120.143 119.914 -0.046 0.000 3.001 51 V HA 0.704 4.824 4.120 -0.000 0.000 0.314 51 V C 0.253 176.327 176.094 -0.034 0.000 1.099 51 V CA -0.529 61.741 62.300 -0.050 0.000 0.989 51 V CB 1.283 33.065 31.823 -0.067 0.000 1.040 51 V HN 1.031 nan 8.190 nan 0.000 0.434 52 S N 1.315 117.000 115.700 -0.026 0.000 2.600 52 S HA 0.200 4.670 4.470 -0.000 0.000 0.265 52 S C 1.121 175.718 174.600 -0.006 0.000 1.325 52 S CA 0.424 58.614 58.200 -0.017 0.000 1.002 52 S CB 0.789 63.984 63.200 -0.009 0.000 0.921 52 S HN 0.967 nan 8.310 nan 0.000 0.554 53 T N 2.896 117.442 114.554 -0.014 0.000 2.665 53 T HA -0.040 4.310 4.350 -0.000 0.000 0.268 53 T C -0.728 173.981 174.700 0.014 0.000 1.035 53 T CA 1.721 63.813 62.100 -0.013 0.000 1.151 53 T CB -1.503 67.346 68.868 -0.031 0.000 0.862 53 T HN 0.697 nan 8.240 nan 0.000 0.438 54 P HA 0.027 nan 4.420 nan 0.000 0.220 54 P C 1.583 178.946 177.300 0.105 0.000 1.148 54 P CA 0.707 63.835 63.100 0.047 0.000 0.803 54 P CB -0.209 31.515 31.700 0.041 0.000 0.782 55 V N 0.899 120.887 119.914 0.125 0.000 2.358 55 V HA -0.197 3.922 4.120 -0.000 0.000 0.246 55 V C 2.642 178.873 176.094 0.228 0.000 1.047 55 V CA 1.819 64.260 62.300 0.234 0.000 1.035 55 V CB -0.998 30.868 31.823 0.071 0.000 0.658 55 V HN 0.144 nan 8.190 nan 0.000 0.452 56 K N -0.128 120.337 120.400 0.107 0.000 2.025 56 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 56 K C 2.102 178.752 176.600 0.082 0.000 1.049 56 K CA 1.556 57.892 56.287 0.083 0.000 0.933 56 K CB -0.314 32.205 32.500 0.031 0.000 0.714 56 K HN 0.350 nan 8.250 nan 0.000 0.438 57 I N 1.467 122.071 120.570 0.056 0.000 2.208 57 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 57 I C 2.621 178.759 176.117 0.034 0.000 1.097 57 I CA 1.316 62.636 61.300 0.033 0.000 1.363 57 I CB -0.183 37.826 38.000 0.014 0.000 1.051 57 I HN 0.191 nan 8.210 nan 0.000 0.413 58 K N 0.855 121.282 120.400 0.046 0.000 2.057 58 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 58 K C 2.197 178.748 176.600 -0.082 0.000 1.050 58 K CA 1.312 57.562 56.287 -0.061 0.000 0.935 58 K CB -0.128 32.273 32.500 -0.165 0.000 0.715 58 K HN 0.101 nan 8.250 nan 0.000 0.439 59 L N 1.700 122.999 121.223 0.126 0.000 1.990 59 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 59 L C 1.931 178.838 176.870 0.060 0.000 1.072 59 L CA 1.738 56.682 54.840 0.174 0.000 0.755 59 L CB -0.402 41.812 42.059 0.259 0.000 0.889 59 L HN 0.252 nan 8.230 nan 0.000 0.432 60 I N -0.309 120.297 120.570 0.060 0.000 2.179 60 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 60 I C 2.087 178.214 176.117 0.016 0.000 1.088 60 I CA 1.474 62.808 61.300 0.056 0.000 1.357 60 I CB -0.645 37.403 38.000 0.078 0.000 1.051 60 I HN 0.319 nan 8.210 nan 0.000 0.409 61 D N 0.610 121.016 120.400 0.009 0.000 2.149 61 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 61 D C 2.283 178.528 176.300 -0.092 0.000 0.990 61 D CA 1.419 55.429 54.000 0.017 0.000 0.839 61 D CB -0.185 40.662 40.800 0.078 0.000 0.948 61 D HN 0.333 nan 8.370 nan 0.000 0.460 62 M N -0.193 119.351 119.600 -0.093 0.000 2.229 62 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 62 M C 2.144 178.377 176.300 -0.112 0.000 1.063 62 M CA 0.838 56.071 55.300 -0.110 0.000 1.114 62 M CB -0.058 32.465 32.600 -0.130 0.000 1.387 62 M HN 0.003 nan 8.290 nan 0.000 0.420 63 L N -1.085 120.082 121.223 -0.092 0.000 2.156 63 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 63 L C 2.497 179.259 176.870 -0.181 0.000 1.095 63 L CA 0.731 55.516 54.840 -0.092 0.000 0.770 63 L CB -0.514 41.522 42.059 -0.040 0.000 0.914 63 L HN 0.228 nan 8.230 nan 0.000 0.439 64 S N -0.204 115.309 115.700 -0.312 0.000 2.355 64 S HA -0.175 4.295 4.470 -0.000 0.000 0.222 64 S C 1.810 176.014 174.600 -0.660 0.000 1.031 64 S CA 1.166 58.995 58.200 -0.618 0.000 0.993 64 S CB -0.114 62.332 63.200 -1.257 0.000 0.859 64 S HN 0.427 nan 8.310 nan 0.000 0.453 65 E N 1.149 121.024 120.200 -0.542 0.000 2.204 65 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 65 E C 1.960 178.490 176.600 -0.117 0.000 0.990 65 E CA 0.821 57.090 56.400 -0.217 0.000 0.821 65 E CB -0.148 29.517 29.700 -0.059 0.000 0.750 65 E HN 0.502 nan 8.360 nan 0.000 0.477 66 A N -0.154 122.588 122.820 -0.130 0.000 2.167 66 A HA 0.191 4.511 4.320 -0.000 0.000 0.214 66 A C 1.827 179.366 177.584 -0.076 0.000 1.151 66 A CA 1.018 53.009 52.037 -0.078 0.000 0.735 66 A CB -0.195 18.766 19.000 -0.066 0.000 0.802 66 A HN 0.356 nan 8.150 nan 0.000 0.467 67 G N -1.952 106.785 108.800 -0.105 0.000 2.195 67 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.224 67 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.224 67 G C 0.019 174.866 174.900 -0.089 0.000 0.990 67 G CA -0.059 44.994 45.100 -0.079 0.000 0.639 67 G HN 0.265 nan 8.290 nan 0.000 0.514 68 L N 2.254 123.413 121.223 -0.108 0.000 2.578 68 L HA 0.198 4.538 4.340 -0.000 0.000 0.279 68 L C 2.082 178.879 176.870 -0.122 0.000 1.227 68 L CA 1.590 56.367 54.840 -0.104 0.000 0.900 68 L CB 0.743 42.740 42.059 -0.103 0.000 1.144 68 L HN 0.564 nan 8.230 nan 0.000 0.496 69 S N 2.323 117.965 115.700 -0.097 0.000 2.501 69 S HA 0.051 4.521 4.470 -0.000 0.000 0.220 69 S C 0.478 174.983 174.600 -0.159 0.000 0.997 69 S CA -0.054 58.087 58.200 -0.098 0.000 0.919 69 S CB 0.419 63.596 63.200 -0.038 0.000 0.778 69 S HN 0.417 nan 8.310 nan 0.000 0.523 70 V N 1.299 121.121 119.914 -0.153 0.000 2.612 70 V HA 0.613 4.733 4.120 -0.000 0.000 0.301 70 V C -1.930 174.071 176.094 -0.155 0.000 1.059 70 V CA -1.111 61.084 62.300 -0.175 0.000 0.886 70 V CB 1.694 33.472 31.823 -0.076 0.000 1.007 70 V HN 0.428 nan 8.190 nan 0.000 0.426 71 I N 5.494 125.948 120.570 -0.194 0.000 2.448 71 I HA 0.437 4.607 4.170 -0.000 0.000 0.281 71 I C 0.064 176.195 176.117 0.023 0.000 1.027 71 I CA -0.440 60.821 61.300 -0.064 0.000 1.111 71 I CB 1.861 39.860 38.000 -0.001 0.000 1.236 71 I HN 0.653 nan 8.210 nan 0.000 0.452 72 E N 3.979 124.186 120.200 0.012 0.000 2.415 72 E HA 0.065 4.415 4.350 -0.000 0.000 0.260 72 E C 0.258 176.900 176.600 0.071 0.000 1.016 72 E CA 0.228 56.649 56.400 0.034 0.000 0.924 72 E CB 0.915 30.607 29.700 -0.013 0.000 0.961 72 E HN 0.611 nan 8.360 nan 0.000 0.459 73 T N 2.406 117.031 114.554 0.118 0.000 2.925 73 T HA 0.053 4.403 4.350 -0.000 0.000 0.245 73 T C 0.463 175.212 174.700 0.082 0.000 1.025 73 T CA 0.583 62.759 62.100 0.127 0.000 1.149 73 T CB 0.396 69.376 68.868 0.186 0.000 0.866 73 T HN 0.516 nan 8.240 nan 0.000 0.437 74 T N -0.161 114.448 114.554 0.091 0.000 2.700 74 T HA 0.477 4.827 4.350 -0.000 0.000 0.307 74 T C -2.054 172.678 174.700 0.053 0.000 1.580 74 T CA -0.573 61.550 62.100 0.039 0.000 0.992 74 T CB 1.649 70.511 68.868 -0.010 0.000 1.577 74 T HN 0.031 nan 8.240 nan 0.000 0.496 75 S N 0.711 116.399 115.700 -0.020 0.000 2.519 75 S HA 0.657 5.127 4.470 -0.000 0.000 0.309 75 S C -1.072 173.411 174.600 -0.195 0.000 1.100 75 S CA -0.565 57.633 58.200 -0.003 0.000 1.059 75 S CB 0.228 63.419 63.200 -0.015 0.000 1.008 75 S HN 0.499 nan 8.310 nan 0.000 0.478 76 F N 4.506 124.318 119.950 -0.231 0.000 2.606 76 F HA 0.362 4.889 4.527 -0.000 0.000 0.347 76 F C 0.363 175.964 175.800 -0.332 0.000 1.207 76 F CA -0.155 57.509 58.000 -0.560 0.000 1.306 76 F CB 0.636 39.432 39.000 -0.341 0.000 1.657 76 F HN 0.335 nan 8.300 nan 0.000 0.606 77 V N 0.897 120.697 119.914 -0.190 0.000 2.815 77 V HA 0.449 4.569 4.120 -0.000 0.000 0.314 77 V C 0.156 176.252 176.094 0.004 0.000 1.064 77 V CA -0.721 61.598 62.300 0.031 0.000 0.952 77 V CB 2.085 33.992 31.823 0.139 0.000 1.020 77 V HN 0.328 nan 8.190 nan 0.000 0.439 78 S N 5.591 121.249 115.700 -0.071 0.000 2.593 78 S HA 0.117 4.587 4.470 -0.000 0.000 0.300 78 S C -1.589 172.920 174.600 -0.153 0.000 1.267 78 S CA 0.010 58.029 58.200 -0.302 0.000 1.065 78 S CB 0.793 63.337 63.200 -1.094 0.000 0.807 78 S HN 0.751 nan 8.310 nan 0.000 0.499 79 P HA -0.043 nan 4.420 nan 0.000 0.222 79 P C 0.712 177.968 177.300 -0.073 0.000 1.147 79 P CA 1.098 64.164 63.100 -0.058 0.000 0.790 79 P CB 0.128 31.780 31.700 -0.080 0.000 0.780 80 K N -1.680 118.610 120.400 -0.183 0.000 2.155 80 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 80 K C 1.428 178.081 176.600 0.089 0.000 1.052 80 K CA 1.005 57.221 56.287 -0.118 0.000 0.948 80 K CB -0.276 32.079 32.500 -0.241 0.000 0.728 80 K HN 0.229 nan 8.250 nan 0.000 0.448 81 W N 0.612 121.936 121.300 0.039 0.000 3.197 81 W HA 0.250 4.910 4.660 -0.000 0.000 0.274 81 W C 0.174 176.715 176.519 0.035 0.000 1.297 81 W CA -0.187 57.180 57.345 0.038 0.000 1.662 81 W CB -0.061 29.427 29.460 0.048 0.000 1.106 81 W HN -0.246 nan 8.180 nan 0.000 0.663 82 V N 2.642 122.678 119.914 0.202 0.000 2.923 82 V HA 0.141 4.261 4.120 -0.000 0.000 0.261 82 V C -1.832 174.303 176.094 0.069 0.000 1.271 82 V CA -1.009 61.367 62.300 0.126 0.000 0.932 82 V CB 1.907 33.810 31.823 0.134 0.000 1.083 82 V HN -0.272 nan 8.190 nan 0.000 0.481 83 P HA -0.095 nan 4.420 nan 0.000 0.220 83 P C 1.119 178.415 177.300 -0.007 0.000 1.152 83 P CA 1.024 64.127 63.100 0.005 0.000 0.812 83 P CB 0.386 32.087 31.700 0.002 0.000 0.792 84 Q N -1.283 118.519 119.800 0.003 0.000 2.515 84 Q HA -0.056 4.284 4.340 -0.000 0.000 0.215 84 Q C 1.225 177.217 176.000 -0.013 0.000 0.983 84 Q CA 0.973 56.771 55.803 -0.007 0.000 0.905 84 Q CB -0.399 28.339 28.738 -0.001 0.000 0.961 84 Q HN 0.222 nan 8.270 nan 0.000 0.503 85 M N -2.221 117.378 119.600 -0.002 0.000 2.289 85 M HA 0.203 4.683 4.480 -0.000 0.000 0.335 85 M C 1.334 177.628 176.300 -0.010 0.000 0.961 85 M CA -0.008 55.296 55.300 0.006 0.000 1.018 85 M CB 0.863 33.488 32.600 0.042 0.000 1.678 85 M HN 0.110 nan 8.290 nan 0.000 0.589 86 G N 0.793 109.550 108.800 -0.073 0.000 2.499 86 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.221 86 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.221 86 G C 0.842 175.461 174.900 -0.468 0.000 1.109 86 G CA 1.438 46.413 45.100 -0.208 0.000 0.749 86 G HN 0.601 nan 8.290 nan 0.000 0.568 87 D N 0.012 120.201 120.400 -0.351 0.000 2.342 87 D HA 0.037 4.677 4.640 -0.000 0.000 0.221 87 D C 1.552 177.616 176.300 -0.394 0.000 1.101 87 D CA 0.116 53.908 54.000 -0.347 0.000 0.837 87 D CB -0.878 39.816 40.800 -0.177 0.000 0.938 87 D HN 0.570 nan 8.370 nan 0.000 0.508 88 H N -0.464 118.422 119.070 -0.307 0.000 2.362 88 H HA -0.177 4.379 4.556 -0.000 0.000 0.294 88 H C 1.475 176.494 175.328 -0.515 0.000 1.113 88 H CA 2.150 57.880 56.048 -0.531 0.000 1.253 88 H CB -1.348 27.834 29.762 -0.967 0.000 1.363 88 H HN 0.028 nan 8.280 nan 0.000 0.494 89 T N 1.054 115.437 114.554 -0.285 0.000 2.777 89 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 89 T C 1.701 176.420 174.700 0.032 0.000 1.040 89 T CA 1.532 63.676 62.100 0.072 0.000 1.141 89 T CB -0.108 68.839 68.868 0.132 0.000 0.868 89 T HN 0.632 nan 8.240 nan 0.000 0.444 90 E N 1.196 121.356 120.200 -0.067 0.000 2.208 90 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 90 E C 2.325 178.908 176.600 -0.029 0.000 0.988 90 E CA 0.481 56.857 56.400 -0.041 0.000 0.828 90 E CB -0.971 28.691 29.700 -0.063 0.000 0.763 90 E HN 0.333 nan 8.360 nan 0.000 0.478 91 V N 1.594 121.482 119.914 -0.044 0.000 2.358 91 V HA -0.210 3.909 4.120 -0.000 0.000 0.246 91 V C 2.415 178.511 176.094 0.003 0.000 1.047 91 V CA 1.476 63.763 62.300 -0.022 0.000 1.035 91 V CB -0.508 31.298 31.823 -0.029 0.000 0.658 91 V HN 0.152 nan 8.190 nan 0.000 0.452 92 L N 0.048 121.301 121.223 0.050 0.000 2.056 92 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 92 L C 2.335 179.219 176.870 0.023 0.000 1.078 92 L CA 1.964 56.852 54.840 0.081 0.000 0.749 92 L CB -0.623 41.582 42.059 0.243 0.000 0.901 92 L HN 0.202 nan 8.230 nan 0.000 0.433 93 K N -0.926 119.495 120.400 0.035 0.000 2.155 93 K HA 0.009 4.328 4.320 -0.000 0.000 0.203 93 K C 1.967 178.554 176.600 -0.022 0.000 1.052 93 K CA 0.959 57.250 56.287 0.006 0.000 0.948 93 K CB -0.494 32.017 32.500 0.018 0.000 0.728 93 K HN 0.513 nan 8.250 nan 0.000 0.448 94 G N 2.378 111.165 108.800 -0.021 0.000 2.421 94 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 94 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 94 G C 0.918 175.795 174.900 -0.040 0.000 1.143 94 G CA 0.266 45.350 45.100 -0.027 0.000 0.784 94 G HN 0.334 nan 8.290 nan 0.000 0.541 95 I N -1.514 119.018 120.570 -0.063 0.000 2.882 95 I HA 0.313 4.483 4.170 -0.000 0.000 0.286 95 I C -0.139 175.918 176.117 -0.101 0.000 1.139 95 I CA -0.719 60.532 61.300 -0.082 0.000 1.379 95 I CB 0.590 38.500 38.000 -0.150 0.000 1.410 95 I HN -0.013 nan 8.210 nan 0.000 0.594 96 Q N 3.265 123.057 119.800 -0.013 0.000 2.327 96 Q HA 0.241 4.581 4.340 -0.000 0.000 0.254 96 Q C -0.811 175.199 176.000 0.016 0.000 0.952 96 Q CA -0.640 55.168 55.803 0.009 0.000 0.884 96 Q CB 0.978 29.767 28.738 0.085 0.000 1.224 96 Q HN 0.408 nan 8.270 nan 0.000 0.422 97 K N 3.157 123.538 120.400 -0.032 0.000 2.229 97 K HA 0.232 4.552 4.320 -0.000 0.000 0.247 97 K C -0.735 176.000 176.600 0.225 0.000 1.117 97 K CA -0.215 56.114 56.287 0.069 0.000 1.036 97 K CB -0.332 32.181 32.500 0.021 0.000 1.654 97 K HN 0.364 nan 8.250 nan 0.000 0.405 98 F N 2.459 122.524 119.950 0.192 0.000 2.563 98 F HA 0.100 4.627 4.527 -0.000 0.000 0.363 98 F C -1.319 174.558 175.800 0.128 0.000 1.123 98 F CA -1.797 56.290 58.000 0.146 0.000 1.307 98 F CB -0.339 38.753 39.000 0.152 0.000 1.115 98 F HN 0.255 nan 8.300 nan 0.000 0.592 99 P HA 0.110 nan 4.420 nan 0.000 0.264 99 P C 0.592 177.973 177.300 0.135 0.000 1.183 99 P CA 0.956 64.137 63.100 0.135 0.000 0.763 99 P CB 0.413 32.164 31.700 0.086 0.000 0.807 100 G N 2.375 111.228 108.800 0.089 0.000 2.180 100 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.263 100 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.263 100 G C 0.108 175.023 174.900 0.025 0.000 0.989 100 G CA -0.141 44.991 45.100 0.054 0.000 0.692 100 G HN 0.501 nan 8.290 nan 0.000 0.526 101 I N 0.375 120.964 120.570 0.031 0.000 2.441 101 I HA 0.304 4.474 4.170 -0.000 0.000 0.295 101 I C 0.111 176.048 176.117 -0.300 0.000 0.994 101 I CA -0.772 60.446 61.300 -0.137 0.000 1.144 101 I CB 1.653 39.577 38.000 -0.127 0.000 1.314 101 I HN 0.078 nan 8.210 nan 0.000 0.445 102 N N 4.674 123.116 118.700 -0.430 0.000 2.456 102 N HA 0.469 5.209 4.740 -0.000 0.000 0.296 102 N C -1.598 173.528 175.510 -0.640 0.000 1.102 102 N CA -0.566 52.274 53.050 -0.350 0.000 0.924 102 N CB 1.436 39.842 38.487 -0.136 0.000 1.186 102 N HN 0.416 nan 8.380 nan 0.000 0.492 103 Y N 0.668 120.994 120.300 0.044 0.000 2.592 103 Y HA 0.290 4.840 4.550 -0.000 0.000 0.354 103 Y C -2.262 173.671 175.900 0.055 0.000 1.063 103 Y CA -1.829 56.299 58.100 0.048 0.000 1.205 103 Y CB 0.646 39.140 38.460 0.056 0.000 1.106 103 Y HN 0.362 nan 8.280 nan 0.000 0.649 104 P HA 0.281 nan 4.420 nan 0.000 0.275 104 P C -0.503 176.874 177.300 0.129 0.000 1.228 104 P CA -0.105 63.066 63.100 0.118 0.000 0.786 104 P CB 2.432 34.190 31.700 0.096 0.000 0.927 105 V N 0.199 120.192 119.914 0.132 0.000 2.876 105 V HA 0.469 4.588 4.120 -0.000 0.000 0.312 105 V C -0.444 175.739 176.094 0.148 0.000 1.085 105 V CA -1.353 61.050 62.300 0.172 0.000 0.945 105 V CB 1.558 33.569 31.823 0.313 0.000 1.017 105 V HN 0.156 nan 8.190 nan 0.000 0.428 106 L N 3.521 124.825 121.223 0.135 0.000 2.416 106 L HA 0.603 4.943 4.340 -0.000 0.000 0.272 106 L C 0.933 177.914 176.870 0.186 0.000 1.161 106 L CA 0.942 55.844 54.840 0.104 0.000 0.845 106 L CB 1.137 43.197 42.059 0.001 0.000 1.119 106 L HN 1.090 nan 8.230 nan 0.000 0.464 107 T N -0.086 114.593 114.554 0.208 0.000 3.135 107 T HA 0.329 4.679 4.350 -0.000 0.000 0.357 107 T C -1.796 173.095 174.700 0.319 0.000 1.112 107 T CA -1.195 61.061 62.100 0.259 0.000 1.290 107 T CB 1.230 70.275 68.868 0.295 0.000 1.018 107 T HN 0.446 nan 8.240 nan 0.000 0.527 108 P HA -0.069 nan 4.420 nan 0.000 0.222 108 P C -0.002 177.518 177.300 0.367 0.000 1.147 108 P CA 0.956 64.315 63.100 0.432 0.000 0.790 108 P CB 0.042 31.993 31.700 0.418 0.000 0.780 109 N N -2.814 116.071 118.700 0.309 0.000 2.934 109 N HA 0.137 4.877 4.740 -0.000 0.000 0.253 109 N C 0.284 175.943 175.510 0.248 0.000 1.466 109 N CA -0.889 52.313 53.050 0.253 0.000 0.858 109 N CB -0.120 38.502 38.487 0.225 0.000 1.459 109 N HN -0.326 nan 8.380 nan 0.000 0.532 110 L N 0.231 121.570 121.223 0.194 0.000 2.083 110 L HA 0.061 4.401 4.340 -0.000 0.000 0.209 110 L C 1.995 179.004 176.870 0.231 0.000 1.083 110 L CA 1.897 56.856 54.840 0.199 0.000 0.752 110 L CB -0.772 41.360 42.059 0.123 0.000 0.899 110 L HN 0.855 nan 8.230 nan 0.000 0.433 111 K N -1.039 119.471 120.400 0.183 0.000 2.025 111 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 111 K C 1.986 178.673 176.600 0.144 0.000 1.049 111 K CA 1.319 57.695 56.287 0.148 0.000 0.933 111 K CB -0.550 32.025 32.500 0.126 0.000 0.714 111 K HN 0.461 nan 8.250 nan 0.000 0.438 112 G N 0.587 109.491 108.800 0.173 0.000 2.418 112 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 112 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 112 G C 1.348 176.297 174.900 0.081 0.000 1.158 112 G CA 0.637 45.833 45.100 0.161 0.000 0.771 112 G HN 0.417 nan 8.290 nan 0.000 0.545 113 F N 1.622 121.581 119.950 0.016 0.000 2.126 113 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 113 F C 2.654 178.398 175.800 -0.094 0.000 1.096 113 F CA 2.136 60.112 58.000 -0.041 0.000 1.255 113 F CB -0.054 38.961 39.000 0.025 0.000 0.997 113 F HN 0.261 nan 8.300 nan 0.000 0.479 114 E N 0.204 120.407 120.200 0.006 0.000 2.110 114 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 114 E C 2.254 178.738 176.600 -0.193 0.000 0.988 114 E CA 1.016 57.366 56.400 -0.084 0.000 0.804 114 E CB -0.395 29.346 29.700 0.069 0.000 0.745 114 E HN 0.512 nan 8.360 nan 0.000 0.458 115 A N 0.975 123.709 122.820 -0.143 0.000 2.119 115 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 115 A C 2.219 179.505 177.584 -0.497 0.000 1.153 115 A CA 1.153 53.131 52.037 -0.099 0.000 0.692 115 A CB -0.241 18.859 19.000 0.166 0.000 0.799 115 A HN 0.270 nan 8.150 nan 0.000 0.458 116 A N -0.393 121.879 122.820 -0.913 0.000 1.874 116 A HA 0.092 4.412 4.320 -0.000 0.000 0.214 116 A C 2.152 179.280 177.584 -0.760 0.000 1.189 116 A CA 1.491 52.680 52.037 -1.414 0.000 0.615 116 A CB -0.851 17.507 19.000 -1.069 0.000 0.830 116 A HN 0.319 nan 8.150 nan 0.000 0.443 117 V N 0.283 119.798 119.914 -0.666 0.000 2.255 117 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 117 V C 3.068 179.002 176.094 -0.268 0.000 1.051 117 V CA 2.029 64.057 62.300 -0.453 0.000 1.018 117 V CB -1.419 30.143 31.823 -0.435 0.000 0.641 117 V HN 0.595 nan 8.190 nan 0.000 0.445 118 A N 0.009 122.694 122.820 -0.225 0.000 1.986 118 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 118 A C 2.189 179.731 177.584 -0.069 0.000 1.171 118 A CA 2.158 54.130 52.037 -0.108 0.000 0.640 118 A CB -0.636 18.330 19.000 -0.057 0.000 0.811 118 A HN 0.669 nan 8.150 nan 0.000 0.451 119 A N -2.276 120.487 122.820 -0.094 0.000 2.251 119 A HA 0.436 4.756 4.320 -0.000 0.000 0.209 119 A C 1.690 179.263 177.584 -0.018 0.000 1.187 119 A CA 1.116 53.163 52.037 0.016 0.000 0.823 119 A CB -0.773 18.359 19.000 0.220 0.000 0.846 119 A HN 1.898 nan 8.150 nan 0.000 0.486 120 G N -1.881 106.869 108.800 -0.084 0.000 2.176 120 G HA2 0.118 4.078 3.960 -0.000 0.000 0.232 120 G HA3 0.118 4.078 3.960 -0.000 0.000 0.232 120 G C 0.486 175.346 174.900 -0.067 0.000 0.986 120 G CA 0.111 45.174 45.100 -0.061 0.000 0.643 120 G HN 1.609 nan 8.290 nan 0.000 0.522 121 A N -0.065 122.678 122.820 -0.130 0.000 2.565 121 A HA 0.530 4.850 4.320 -0.000 0.000 0.237 121 A C 1.205 178.748 177.584 -0.070 0.000 1.053 121 A CA 1.475 53.450 52.037 -0.104 0.000 0.755 121 A CB 0.211 19.076 19.000 -0.225 0.000 0.980 121 A HN 0.474 nan 8.150 nan 0.000 0.506 122 K N 0.125 120.524 120.400 -0.002 0.000 2.391 122 K HA 0.154 4.474 4.320 -0.000 0.000 0.197 122 K C 0.209 176.820 176.600 0.018 0.000 1.087 122 K CA 0.446 56.738 56.287 0.007 0.000 1.012 122 K CB 0.670 33.189 32.500 0.031 0.000 0.925 122 K HN 0.838 nan 8.250 nan 0.000 0.547 123 E N 1.221 121.445 120.200 0.039 0.000 2.321 123 E HA 0.206 4.556 4.350 -0.000 0.000 0.281 123 E C -1.528 175.127 176.600 0.091 0.000 0.910 123 E CA -0.717 55.726 56.400 0.073 0.000 0.770 123 E CB 2.066 31.812 29.700 0.077 0.000 1.225 123 E HN -0.059 nan 8.360 nan 0.000 0.417 124 V N 0.444 120.436 119.914 0.132 0.000 2.919 124 V HA 0.795 4.915 4.120 -0.000 0.000 0.316 124 V C -0.727 175.445 176.094 0.129 0.000 1.077 124 V CA -0.698 61.686 62.300 0.140 0.000 0.977 124 V CB 1.756 33.714 31.823 0.225 0.000 1.039 124 V HN 0.394 nan 8.190 nan 0.000 0.441 125 V N 4.257 124.232 119.914 0.102 0.000 2.487 125 V HA 0.589 4.709 4.120 -0.000 0.000 0.298 125 V C -0.104 176.021 176.094 0.052 0.000 1.028 125 V CA -0.375 61.954 62.300 0.049 0.000 0.860 125 V CB 1.348 33.182 31.823 0.018 0.000 0.991 125 V HN 0.968 nan 8.190 nan 0.000 0.427 126 I N 2.390 122.934 120.570 -0.043 0.000 2.530 126 I HA 0.848 5.018 4.170 -0.000 0.000 0.297 126 I C -0.996 175.080 176.117 -0.068 0.000 1.011 126 I CA -0.645 60.601 61.300 -0.091 0.000 1.107 126 I CB 2.010 39.722 38.000 -0.480 0.000 1.285 126 I HN 0.559 nan 8.210 nan 0.000 0.436 127 F N 2.994 122.882 119.950 -0.103 0.000 2.529 127 F HA 0.990 5.517 4.527 0.000 0.000 0.320 127 F C -0.175 175.880 175.800 0.424 0.000 1.118 127 F CA -1.221 56.867 58.000 0.146 0.000 0.915 127 F CB 1.173 40.307 39.000 0.222 0.000 1.161 127 F HN 0.729 nan 8.300 nan 0.000 0.445 128 G N 0.729 109.784 108.800 0.425 0.000 3.211 128 G HA2 0.897 4.857 3.960 -0.000 0.000 0.262 128 G HA3 0.897 4.857 3.960 -0.000 0.000 0.262 128 G C -1.914 173.122 174.900 0.226 0.000 1.352 128 G CA -0.642 44.612 45.100 0.258 0.000 1.004 128 G HN 1.235 nan 8.290 nan 0.000 0.559 129 A N -2.294 120.595 122.820 0.115 0.000 2.594 129 A HA 0.770 5.090 4.320 -0.000 0.000 0.291 129 A C 0.396 178.021 177.584 0.067 0.000 1.105 129 A CA 0.318 52.422 52.037 0.110 0.000 0.694 129 A CB 1.239 20.371 19.000 0.221 0.000 1.291 129 A HN 1.853 nan 8.150 nan 0.000 0.410 130 A N -0.104 122.726 122.820 0.018 0.000 2.275 130 A HA 0.501 4.820 4.320 -0.000 0.000 0.212 130 A C 0.998 178.598 177.584 0.027 0.000 1.201 130 A CA 1.076 53.126 52.037 0.022 0.000 0.843 130 A CB -0.313 18.675 19.000 -0.019 0.000 0.873 130 A HN 1.509 nan 8.150 nan 0.000 0.492 131 S N -0.391 115.339 115.700 0.050 0.000 2.449 131 S HA 0.363 4.833 4.470 -0.000 0.000 0.310 131 S C 0.569 175.259 174.600 0.150 0.000 1.096 131 S CA -0.559 57.700 58.200 0.097 0.000 1.095 131 S CB 0.861 64.130 63.200 0.115 0.000 1.007 131 S HN 0.289 nan 8.310 nan 0.000 0.474 132 E N 3.600 123.865 120.200 0.109 0.000 2.047 132 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 132 E C 1.749 178.410 176.600 0.102 0.000 0.987 132 E CA 0.865 57.316 56.400 0.085 0.000 0.799 132 E CB -0.174 29.557 29.700 0.052 0.000 0.752 132 E HN 0.570 nan 8.360 nan 0.000 0.449 133 L N 0.273 121.576 121.223 0.134 0.000 1.970 133 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 133 L C 2.424 179.416 176.870 0.202 0.000 1.071 133 L CA 1.459 56.372 54.840 0.121 0.000 0.751 133 L CB -1.349 40.802 42.059 0.153 0.000 0.889 133 L HN 0.120 nan 8.230 nan 0.000 0.432 134 F N 0.871 120.975 119.950 0.256 0.000 2.236 134 F HA -0.275 4.252 4.527 -0.000 0.000 0.302 134 F C 2.281 178.175 175.800 0.156 0.000 1.073 134 F CA 1.867 60.056 58.000 0.314 0.000 1.336 134 F CB -0.128 38.984 39.000 0.187 0.000 1.040 134 F HN 0.100 nan 8.300 nan 0.000 0.507 135 T N -0.466 114.191 114.554 0.171 0.000 3.023 135 T HA -0.070 4.279 4.350 -0.000 0.000 0.266 135 T C 1.754 176.413 174.700 -0.069 0.000 1.093 135 T CA 1.034 63.149 62.100 0.025 0.000 1.129 135 T CB -0.025 68.859 68.868 0.027 0.000 0.899 135 T HN 0.279 nan 8.240 nan 0.000 0.491 136 K N 1.221 121.586 120.400 -0.058 0.000 2.078 136 K HA 0.165 4.485 4.320 -0.000 0.000 0.203 136 K C 1.909 178.436 176.600 -0.122 0.000 1.043 136 K CA 0.551 56.785 56.287 -0.087 0.000 0.960 136 K CB 0.055 32.511 32.500 -0.073 0.000 0.761 136 K HN 0.080 nan 8.250 nan 0.000 0.448 137 K N 1.140 121.452 120.400 -0.147 0.000 2.633 137 K HA -0.098 4.222 4.320 -0.000 0.000 0.193 137 K C 1.095 177.605 176.600 -0.151 0.000 1.033 137 K CA 0.601 56.788 56.287 -0.166 0.000 0.980 137 K CB -0.161 32.181 32.500 -0.262 0.000 0.800 137 K HN 0.278 nan 8.250 nan 0.000 0.493 138 N N -0.126 118.465 118.700 -0.180 0.000 3.170 138 N HA 0.075 4.815 4.740 -0.000 0.000 0.235 138 N C 1.185 176.619 175.510 -0.127 0.000 1.037 138 N CA -0.042 52.899 53.050 -0.182 0.000 1.160 138 N CB 0.450 38.755 38.487 -0.303 0.000 1.606 138 N HN -0.070 nan 8.380 nan 0.000 0.580 139 I N 0.322 120.811 120.570 -0.134 0.000 3.968 139 I HA 0.224 4.394 4.170 -0.000 0.000 0.328 139 I C 0.315 176.358 176.117 -0.125 0.000 1.290 139 I CA 0.199 61.423 61.300 -0.126 0.000 1.163 139 I CB -0.123 37.791 38.000 -0.143 0.000 1.024 139 I HN 0.397 nan 8.210 nan 0.000 0.413 140 N N -0.033 118.597 118.700 -0.116 0.000 2.972 140 N HA -0.183 4.557 4.740 -0.000 0.000 0.225 140 N C 0.412 175.867 175.510 -0.093 0.000 0.883 140 N CA 0.693 53.682 53.050 -0.102 0.000 1.010 140 N CB -0.676 37.751 38.487 -0.101 0.000 1.052 140 N HN 0.608 nan 8.380 nan 0.000 0.598 141 C N -0.242 118.995 119.300 -0.105 0.000 2.366 141 C HA 0.785 5.245 4.460 -0.000 0.000 0.345 141 C C 1.186 176.122 174.990 -0.090 0.000 1.209 141 C CA -0.841 58.116 59.018 -0.102 0.000 2.050 141 C CB 1.397 29.058 27.740 -0.132 0.000 2.359 141 C HN 0.310 nan 8.230 nan 0.000 0.527 142 S N 1.100 116.760 115.700 -0.067 0.000 2.580 142 S HA 0.213 4.683 4.470 -0.000 0.000 0.266 142 S C 1.236 175.805 174.600 -0.051 0.000 1.354 142 S CA -0.447 57.728 58.200 -0.042 0.000 1.008 142 S CB 0.070 63.257 63.200 -0.023 0.000 0.898 142 S HN 0.720 nan 8.310 nan 0.000 0.555 143 I N 1.569 122.130 120.570 -0.016 0.000 2.118 143 I HA -0.186 3.984 4.170 -0.000 0.000 0.241 143 I C 2.668 178.815 176.117 0.049 0.000 1.070 143 I CA 1.959 63.250 61.300 -0.014 0.000 1.327 143 I CB -0.544 37.496 38.000 0.067 0.000 1.034 143 I HN 0.733 nan 8.210 nan 0.000 0.405 144 E N 1.316 121.582 120.200 0.109 0.000 2.118 144 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 144 E C 1.922 178.567 176.600 0.075 0.000 0.992 144 E CA 1.656 58.146 56.400 0.150 0.000 0.804 144 E CB -0.095 29.643 29.700 0.064 0.000 0.741 144 E HN 0.460 nan 8.360 nan 0.000 0.458 145 E N -0.275 119.917 120.200 -0.014 0.000 2.051 145 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 145 E C 2.116 178.617 176.600 -0.165 0.000 0.991 145 E CA 1.523 57.880 56.400 -0.070 0.000 0.799 145 E CB -0.252 29.399 29.700 -0.081 0.000 0.748 145 E HN 0.407 nan 8.360 nan 0.000 0.449 146 S N 0.508 116.052 115.700 -0.261 0.000 2.400 146 S HA -0.173 4.297 4.470 -0.000 0.000 0.232 146 S C 1.801 175.934 174.600 -0.779 0.000 1.025 146 S CA 0.912 58.782 58.200 -0.550 0.000 0.993 146 S CB -0.601 62.283 63.200 -0.526 0.000 0.808 146 S HN 0.211 nan 8.310 nan 0.000 0.478 147 F N 1.977 121.744 119.950 -0.304 0.000 2.502 147 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 147 F C 2.854 178.586 175.800 -0.112 0.000 1.111 147 F CA 0.732 58.653 58.000 -0.132 0.000 1.445 147 F CB -0.159 38.786 39.000 -0.092 0.000 1.081 147 F HN 0.268 nan 8.300 nan 0.000 0.558 148 Q N -0.108 119.691 119.800 -0.001 0.000 2.049 148 Q HA -0.184 4.156 4.340 -0.000 0.000 0.198 148 Q C 2.322 178.295 176.000 -0.045 0.000 0.971 148 Q CA 1.114 56.913 55.803 -0.006 0.000 0.833 148 Q CB -0.277 28.442 28.738 -0.031 0.000 0.896 148 Q HN 0.339 nan 8.270 nan 0.000 0.434 149 R N 0.805 121.196 120.500 -0.182 0.000 2.094 149 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 149 R C 2.007 178.301 176.300 -0.010 0.000 1.137 149 R CA 1.700 57.701 56.100 -0.165 0.000 0.943 149 R CB -0.467 29.637 30.300 -0.327 0.000 0.850 149 R HN 0.251 nan 8.270 nan 0.000 0.433 150 F N 1.169 121.166 119.950 0.078 0.000 2.287 150 F HA -0.261 4.266 4.527 -0.000 0.000 0.301 150 F C 2.450 178.299 175.800 0.082 0.000 1.069 150 F CA 0.771 58.840 58.000 0.115 0.000 1.372 150 F CB -0.311 38.826 39.000 0.229 0.000 1.056 150 F HN 0.325 nan 8.300 nan 0.000 0.523 151 D N 0.978 121.518 120.400 0.233 0.000 2.123 151 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 151 D C 2.266 178.604 176.300 0.062 0.000 0.992 151 D CA 1.393 55.473 54.000 0.134 0.000 0.833 151 D CB 0.008 40.861 40.800 0.087 0.000 0.954 151 D HN 0.280 nan 8.370 nan 0.000 0.455 152 A N 0.700 123.544 122.820 0.040 0.000 1.930 152 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 152 A C 2.503 180.031 177.584 -0.093 0.000 1.175 152 A CA 0.771 52.801 52.037 -0.010 0.000 0.627 152 A CB -0.567 18.435 19.000 0.002 0.000 0.815 152 A HN 0.323 nan 8.150 nan 0.000 0.443 153 I N -0.360 120.154 120.570 -0.093 0.000 2.163 153 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 153 I C 2.368 178.265 176.117 -0.366 0.000 1.081 153 I CA 1.180 62.280 61.300 -0.333 0.000 1.353 153 I CB -0.451 37.480 38.000 -0.115 0.000 1.054 153 I HN 0.279 nan 8.210 nan 0.000 0.407 154 L N 0.376 121.539 121.223 -0.100 0.000 2.042 154 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 154 L C 2.522 179.354 176.870 -0.064 0.000 1.076 154 L CA 1.330 56.143 54.840 -0.044 0.000 0.749 154 L CB -0.570 41.525 42.059 0.060 0.000 0.893 154 L HN 0.131 nan 8.230 nan 0.000 0.432 155 K N 0.178 120.543 120.400 -0.058 0.000 2.148 155 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 155 K C 2.119 178.684 176.600 -0.059 0.000 1.050 155 K CA 1.316 57.580 56.287 -0.038 0.000 0.942 155 K CB -0.587 31.902 32.500 -0.019 0.000 0.724 155 K HN 0.269 nan 8.250 nan 0.000 0.446 156 A N 0.587 123.316 122.820 -0.152 0.000 1.897 156 A HA 0.060 4.380 4.320 -0.000 0.000 0.215 156 A C 2.317 179.870 177.584 -0.052 0.000 1.181 156 A CA 1.574 53.528 52.037 -0.138 0.000 0.620 156 A CB -0.759 18.061 19.000 -0.301 0.000 0.821 156 A HN 0.244 nan 8.150 nan 0.000 0.443 157 A N -0.362 122.328 122.820 -0.217 0.000 1.877 157 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 157 A C 2.126 179.787 177.584 0.129 0.000 1.186 157 A CA 1.714 53.833 52.037 0.136 0.000 0.620 157 A CB -0.636 18.401 19.000 0.062 0.000 0.822 157 A HN 0.638 nan 8.150 nan 0.000 0.443 158 Q N -0.495 119.334 119.800 0.048 0.000 2.124 158 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 158 Q C 2.408 178.438 176.000 0.049 0.000 0.977 158 Q CA 1.623 57.452 55.803 0.044 0.000 0.850 158 Q CB -0.211 28.540 28.738 0.021 0.000 0.901 158 Q HN 0.622 nan 8.270 nan 0.000 0.429 159 S N 0.456 116.188 115.700 0.052 0.000 2.402 159 S HA -0.079 4.391 4.470 -0.000 0.000 0.229 159 S C 1.772 176.414 174.600 0.071 0.000 1.021 159 S CA 0.990 59.222 58.200 0.054 0.000 0.974 159 S CB -0.031 63.201 63.200 0.052 0.000 0.800 159 S HN 0.458 nan 8.310 nan 0.000 0.484 160 A N 1.116 124.004 122.820 0.114 0.000 2.251 160 A HA 0.196 4.516 4.320 -0.000 0.000 0.209 160 A C 0.482 178.111 177.584 0.076 0.000 1.187 160 A CA -0.122 51.980 52.037 0.108 0.000 0.823 160 A CB -0.222 18.881 19.000 0.171 0.000 0.846 160 A HN 0.485 nan 8.150 nan 0.000 0.486 161 N N -0.699 118.042 118.700 0.068 0.000 2.754 161 N HA -0.139 4.600 4.740 -0.000 0.000 0.248 161 N C -0.578 174.958 175.510 0.044 0.000 1.093 161 N CA 1.093 54.169 53.050 0.042 0.000 0.699 161 N CB -1.330 37.171 38.487 0.024 0.000 1.016 161 N HN 0.588 nan 8.380 nan 0.000 0.552 162 I N 0.907 121.527 120.570 0.084 0.000 2.404 162 I HA 0.172 4.342 4.170 -0.000 0.000 0.293 162 I C 0.871 177.041 176.117 0.088 0.000 0.992 162 I CA -0.654 60.699 61.300 0.089 0.000 1.149 162 I CB 1.756 39.847 38.000 0.152 0.000 1.315 162 I HN 0.089 nan 8.210 nan 0.000 0.446 163 S N 5.696 121.418 115.700 0.037 0.000 2.584 163 S HA 0.613 5.083 4.470 -0.000 0.000 0.273 163 S C -0.474 174.213 174.600 0.144 0.000 1.311 163 S CA -0.658 57.557 58.200 0.026 0.000 1.034 163 S CB 1.578 64.662 63.200 -0.194 0.000 0.939 163 S HN 0.330 nan 8.310 nan 0.000 0.513 164 V N 2.866 122.914 119.914 0.223 0.000 2.487 164 V HA 0.559 4.678 4.120 -0.000 0.000 0.298 164 V C 0.148 176.383 176.094 0.235 0.000 1.028 164 V CA -0.864 61.562 62.300 0.210 0.000 0.860 164 V CB 1.409 33.307 31.823 0.125 0.000 0.991 164 V HN 0.990 nan 8.190 nan 0.000 0.427 165 R N 2.417 122.997 120.500 0.132 0.000 2.407 165 R HA 0.702 5.042 4.340 -0.000 0.000 0.303 165 R C 0.171 176.359 176.300 -0.186 0.000 0.981 165 R CA -0.214 55.849 56.100 -0.062 0.000 0.905 165 R CB 1.624 31.910 30.300 -0.023 0.000 1.099 165 R HN 0.937 nan 8.270 nan 0.000 0.459 166 G N 1.926 110.523 108.800 -0.338 0.000 2.434 166 G HA2 0.346 4.306 3.960 -0.000 0.000 0.330 166 G HA3 0.346 4.306 3.960 -0.000 0.000 0.330 166 G C -1.960 172.692 174.900 -0.413 0.000 1.155 166 G CA -0.340 44.337 45.100 -0.705 0.000 0.917 166 G HN 0.595 nan 8.290 nan 0.000 0.493 167 Y N 0.733 120.699 120.300 -0.555 0.000 2.396 167 Y HA 0.501 5.051 4.550 -0.000 0.000 0.332 167 Y C -1.037 174.892 175.900 0.048 0.000 1.034 167 Y CA -0.859 57.160 58.100 -0.135 0.000 1.057 167 Y CB 2.216 40.694 38.460 0.030 0.000 1.220 167 Y HN 0.416 nan 8.280 nan 0.000 0.440 168 V N 5.696 125.359 119.914 -0.419 0.000 2.326 168 V HA 0.374 4.494 4.120 -0.000 0.000 0.281 168 V C -0.179 175.695 176.094 -0.368 0.000 1.015 168 V CA -0.639 61.571 62.300 -0.149 0.000 0.823 168 V CB 0.922 32.742 31.823 -0.005 0.000 1.009 168 V HN 0.880 nan 8.190 nan 0.000 0.436 169 S N 2.166 117.798 115.700 -0.114 0.000 2.603 169 S HA 0.266 4.736 4.470 -0.000 0.000 0.268 169 S C 0.846 175.245 174.600 -0.335 0.000 1.317 169 S CA -0.217 57.875 58.200 -0.181 0.000 1.012 169 S CB 0.689 63.853 63.200 -0.061 0.000 0.926 169 S HN 1.027 nan 8.310 nan 0.000 0.539 170 C N 0.009 119.049 119.300 -0.433 0.000 4.417 170 C HA -0.198 4.262 4.460 -0.000 0.000 0.284 170 C C 1.926 176.770 174.990 -0.243 0.000 1.379 170 C CA 0.018 58.801 59.018 -0.391 0.000 1.918 170 C CB -2.843 24.631 27.740 -0.444 0.000 1.280 170 C HN 1.004 nan 8.230 nan 0.000 0.783 171 A N -0.572 122.114 122.820 -0.223 0.000 2.019 171 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 171 A C 1.538 179.043 177.584 -0.133 0.000 1.164 171 A CA 1.903 53.844 52.037 -0.159 0.000 0.644 171 A CB -0.160 18.741 19.000 -0.164 0.000 0.805 171 A HN 0.802 nan 8.150 nan 0.000 0.449 172 L N -1.505 119.627 121.223 -0.150 0.000 3.014 172 L HA 0.466 4.806 4.340 -0.000 0.000 0.263 172 L C 0.588 177.380 176.870 -0.130 0.000 1.207 172 L CA 0.183 54.950 54.840 -0.121 0.000 1.017 172 L CB 0.057 42.051 42.059 -0.107 0.000 1.360 172 L HN 0.463 nan 8.230 nan 0.000 0.560 173 G N -0.370 108.338 108.800 -0.153 0.000 2.312 173 G HA2 0.061 4.021 3.960 -0.000 0.000 0.347 173 G HA3 0.061 4.021 3.960 -0.000 0.000 0.347 173 G C -1.859 172.912 174.900 -0.215 0.000 1.564 173 G CA -0.641 44.366 45.100 -0.155 0.000 0.981 173 G HN -0.057 nan 8.290 nan 0.000 0.678 174 C N 3.261 122.447 119.300 -0.191 0.000 2.507 174 C HA 0.876 5.336 4.460 -0.000 0.000 0.319 174 C C -1.141 173.699 174.990 -0.249 0.000 1.208 174 C CA -1.693 57.178 59.018 -0.246 0.000 1.619 174 C CB 1.770 29.441 27.740 -0.115 0.000 2.230 174 C HN 0.655 nan 8.230 nan 0.000 0.492 175 P HA 0.018 nan 4.420 nan 0.000 0.242 175 P C 0.190 177.339 177.300 -0.252 0.000 1.197 175 P CA 1.272 64.106 63.100 -0.444 0.000 0.765 175 P CB 0.049 31.230 31.700 -0.865 0.000 0.936 176 Y N 0.403 120.734 120.300 0.053 0.000 2.687 176 Y HA 0.209 4.759 4.550 -0.000 0.000 0.246 176 Y C 2.414 178.339 175.900 0.042 0.000 1.061 176 Y CA -0.289 57.856 58.100 0.076 0.000 1.400 176 Y CB -0.357 38.174 38.460 0.118 0.000 1.325 176 Y HN -0.194 nan 8.280 nan 0.000 0.498 177 E N 1.045 121.374 120.200 0.216 0.000 2.478 177 E HA 0.094 4.444 4.350 -0.000 0.000 0.198 177 E C 1.140 177.768 176.600 0.047 0.000 1.046 177 E CA 0.503 56.969 56.400 0.110 0.000 0.870 177 E CB -0.149 29.607 29.700 0.093 0.000 0.818 177 E HN 0.592 nan 8.360 nan 0.000 0.527 178 G N 2.074 110.886 108.800 0.020 0.000 2.531 178 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.274 178 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.274 178 G C -0.338 174.537 174.900 -0.043 0.000 1.159 178 G CA -0.122 44.967 45.100 -0.019 0.000 0.969 178 G HN 0.219 nan 8.290 nan 0.000 0.554 179 K N 0.465 120.842 120.400 -0.039 0.000 2.524 179 K HA 0.277 4.597 4.320 -0.000 0.000 0.279 179 K C 0.096 176.671 176.600 -0.041 0.000 0.993 179 K CA 0.295 56.554 56.287 -0.047 0.000 1.030 179 K CB 0.353 32.830 32.500 -0.038 0.000 0.891 179 K HN 0.317 nan 8.250 nan 0.000 0.488 180 I N 1.941 122.479 120.570 -0.053 0.000 2.406 180 I HA 0.051 4.221 4.170 -0.000 0.000 0.290 180 I C 0.490 176.583 176.117 -0.040 0.000 0.999 180 I CA -0.365 60.908 61.300 -0.046 0.000 1.124 180 I CB 1.512 39.472 38.000 -0.067 0.000 1.289 180 I HN 0.566 nan 8.210 nan 0.000 0.441 181 S N 7.670 123.354 115.700 -0.027 0.000 2.549 181 S HA 0.222 4.692 4.470 -0.000 0.000 0.283 181 S C -1.476 173.109 174.600 -0.026 0.000 1.320 181 S CA -0.698 57.488 58.200 -0.024 0.000 1.058 181 S CB 0.915 64.105 63.200 -0.015 0.000 0.882 181 S HN 0.381 nan 8.310 nan 0.000 0.498 182 P HA -0.059 nan 4.420 nan 0.000 0.216 182 P C 1.289 178.576 177.300 -0.022 0.000 1.150 182 P CA 1.556 64.639 63.100 -0.028 0.000 0.837 182 P CB -0.022 31.661 31.700 -0.027 0.000 0.786 183 A N -0.455 122.354 122.820 -0.018 0.000 1.930 183 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 183 A C 2.253 179.832 177.584 -0.009 0.000 1.175 183 A CA 1.935 53.963 52.037 -0.014 0.000 0.627 183 A CB -0.963 18.030 19.000 -0.013 0.000 0.815 183 A HN 0.046 nan 8.150 nan 0.000 0.443 184 K N -0.129 120.267 120.400 -0.006 0.000 2.103 184 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 184 K C 1.649 178.256 176.600 0.011 0.000 1.052 184 K CA 1.571 57.860 56.287 0.004 0.000 0.945 184 K CB -0.593 31.911 32.500 0.006 0.000 0.722 184 K HN 0.183 nan 8.250 nan 0.000 0.443 185 V N 1.040 120.953 119.914 -0.002 0.000 2.343 185 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 185 V C 2.349 178.452 176.094 0.013 0.000 1.051 185 V CA 1.993 64.293 62.300 0.000 0.000 1.036 185 V CB -0.971 30.835 31.823 -0.027 0.000 0.654 185 V HN 0.456 nan 8.190 nan 0.000 0.451 186 A N -0.473 122.346 122.820 -0.001 0.000 1.902 186 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 186 A C 2.280 179.867 177.584 0.005 0.000 1.181 186 A CA 2.056 54.090 52.037 -0.004 0.000 0.623 186 A CB -0.507 18.483 19.000 -0.016 0.000 0.818 186 A HN 0.640 nan 8.150 nan 0.000 0.443 187 E N -0.194 120.007 120.200 0.002 0.000 2.038 187 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 187 E C 1.935 178.527 176.600 -0.014 0.000 1.000 187 E CA 1.748 58.141 56.400 -0.013 0.000 0.803 187 E CB -0.173 29.520 29.700 -0.012 0.000 0.750 187 E HN 0.318 nan 8.360 nan 0.000 0.448 188 V N 0.802 120.745 119.914 0.048 0.000 2.287 188 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 188 V C 2.458 178.660 176.094 0.180 0.000 1.053 188 V CA 2.260 64.645 62.300 0.141 0.000 1.027 188 V CB -0.975 30.979 31.823 0.218 0.000 0.646 188 V HN 0.390 nan 8.190 nan 0.000 0.447 189 T N -0.249 114.415 114.554 0.183 0.000 2.684 189 T HA -0.272 4.078 4.350 -0.000 0.000 0.267 189 T C 2.000 176.822 174.700 0.202 0.000 1.036 189 T CA 2.034 64.272 62.100 0.230 0.000 1.148 189 T CB -0.285 68.643 68.868 0.099 0.000 0.863 189 T HN 0.340 nan 8.240 nan 0.000 0.436 190 K N 1.359 121.816 120.400 0.095 0.000 2.209 190 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 190 K C 2.095 178.746 176.600 0.086 0.000 1.048 190 K CA 1.271 57.617 56.287 0.100 0.000 0.940 190 K CB -0.184 32.336 32.500 0.034 0.000 0.729 190 K HN 0.110 nan 8.250 nan 0.000 0.451 191 K N -0.198 120.162 120.400 -0.067 0.000 2.057 191 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 191 K C 1.767 178.304 176.600 -0.105 0.000 1.050 191 K CA 1.578 57.684 56.287 -0.301 0.000 0.935 191 K CB -0.575 31.374 32.500 -0.919 0.000 0.715 191 K HN 0.223 nan 8.250 nan 0.000 0.439 192 F N -0.760 119.252 119.950 0.104 0.000 2.102 192 F HA -0.202 4.325 4.527 0.000 0.000 0.298 192 F C 2.180 178.071 175.800 0.152 0.000 1.105 192 F CA 1.266 59.399 58.000 0.222 0.000 1.239 192 F CB -0.304 38.842 39.000 0.244 0.000 0.991 192 F HN 0.122 nan 8.300 nan 0.000 0.474 193 Y N 0.705 121.143 120.300 0.230 0.000 2.242 193 Y HA -0.268 4.282 4.550 -0.000 0.000 0.291 193 Y C 2.633 178.584 175.900 0.085 0.000 1.137 193 Y CA 1.476 59.648 58.100 0.120 0.000 1.181 193 Y CB -0.321 38.184 38.460 0.076 0.000 0.989 193 Y HN 0.056 nan 8.280 nan 0.000 0.527 194 S N -0.517 115.224 115.700 0.068 0.000 2.436 194 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 194 S C 1.791 176.363 174.600 -0.045 0.000 1.014 194 S CA 1.090 59.264 58.200 -0.043 0.000 0.950 194 S CB -0.506 62.696 63.200 0.003 0.000 0.784 194 S HN 0.549 nan 8.310 nan 0.000 0.504 195 M N 0.773 120.386 119.600 0.021 0.000 2.492 195 M HA 0.200 4.680 4.480 -0.000 0.000 0.262 195 M C 1.758 178.085 176.300 0.045 0.000 1.090 195 M CA 1.024 56.355 55.300 0.052 0.000 1.110 195 M CB 0.119 32.804 32.600 0.142 0.000 1.407 195 M HN 0.706 nan 8.290 nan 0.000 0.470 196 G N -0.998 107.808 108.800 0.010 0.000 2.551 196 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.186 196 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.186 196 G C 0.013 174.937 174.900 0.040 0.000 1.002 196 G CA -0.678 44.420 45.100 -0.003 0.000 0.723 196 G HN 0.370 nan 8.290 nan 0.000 0.481 197 C N 2.160 121.514 119.300 0.090 0.000 2.611 197 C HA 0.371 4.831 4.460 -0.000 0.000 0.416 197 C C 1.851 176.922 174.990 0.134 0.000 1.366 197 C CA 0.838 59.920 59.018 0.108 0.000 1.761 197 C CB -1.035 26.735 27.740 0.050 0.000 2.619 197 C HN 0.596 nan 8.230 nan 0.000 0.606 198 Y N 0.299 120.635 120.300 0.060 0.000 2.490 198 Y HA 0.295 4.845 4.550 -0.000 0.000 0.285 198 Y C 0.652 176.642 175.900 0.149 0.000 1.117 198 Y CA 0.406 58.564 58.100 0.095 0.000 1.262 198 Y CB -0.131 38.364 38.460 0.058 0.000 1.043 198 Y HN 0.754 nan 8.280 nan 0.000 0.553 199 E N 0.277 120.062 120.200 -0.691 0.000 2.366 199 E HA 0.588 4.938 4.350 -0.000 0.000 0.278 199 E C -2.113 174.284 176.600 -0.338 0.000 0.923 199 E CA -1.008 55.042 56.400 -0.583 0.000 0.761 199 E CB 1.826 30.917 29.700 -1.014 0.000 1.231 199 E HN 0.129 nan 8.360 nan 0.000 0.443 200 I N 1.965 122.419 120.570 -0.194 0.000 2.499 200 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 200 I C -0.494 175.550 176.117 -0.122 0.000 1.048 200 I CA -0.417 60.793 61.300 -0.150 0.000 1.062 200 I CB 2.089 40.058 38.000 -0.051 0.000 1.238 200 I HN 0.304 nan 8.210 nan 0.000 0.426 201 S N 6.387 122.020 115.700 -0.111 0.000 2.438 201 S HA 0.667 5.137 4.470 -0.000 0.000 0.293 201 S C -0.533 173.903 174.600 -0.273 0.000 1.141 201 S CA -0.557 57.595 58.200 -0.080 0.000 1.080 201 S CB 0.247 63.529 63.200 0.138 0.000 0.978 201 S HN 0.459 nan 8.310 nan 0.000 0.479 202 L N 5.080 126.185 121.223 -0.198 0.000 2.261 202 L HA 0.538 4.878 4.340 -0.000 0.000 0.289 202 L C 0.916 177.627 176.870 -0.265 0.000 1.059 202 L CA -0.643 54.049 54.840 -0.247 0.000 0.816 202 L CB 0.825 42.804 42.059 -0.134 0.000 1.191 202 L HN 0.696 nan 8.230 nan 0.000 0.431 203 G N 0.858 109.380 108.800 -0.464 0.000 2.388 203 G HA2 0.352 4.312 3.960 -0.000 0.000 0.330 203 G HA3 0.352 4.312 3.960 -0.000 0.000 0.330 203 G C -1.030 173.680 174.900 -0.316 0.000 1.142 203 G CA -0.230 44.658 45.100 -0.353 0.000 0.908 203 G HN 0.560 nan 8.290 nan 0.000 0.473 204 D N 1.441 121.657 120.400 -0.306 0.000 2.514 204 D HA 0.160 4.800 4.640 -0.000 0.000 0.267 204 D C 1.877 177.903 176.300 -0.457 0.000 1.165 204 D CA -0.276 53.555 54.000 -0.282 0.000 0.958 204 D CB 0.328 41.035 40.800 -0.154 0.000 0.992 204 D HN 0.278 nan 8.370 nan 0.000 0.506 205 T N 0.073 114.303 114.554 -0.540 0.000 2.849 205 T HA -0.189 4.161 4.350 -0.000 0.000 0.270 205 T C 1.884 176.335 174.700 -0.415 0.000 1.066 205 T CA 1.178 62.848 62.100 -0.718 0.000 1.130 205 T CB -0.400 68.248 68.868 -0.367 0.000 0.864 205 T HN 0.584 nan 8.240 nan 0.000 0.481 206 I N -2.268 118.146 120.570 -0.260 0.000 3.860 206 I HA 0.540 4.710 4.170 -0.000 0.000 0.319 206 I C 1.549 177.730 176.117 0.108 0.000 1.279 206 I CA 0.039 61.296 61.300 -0.072 0.000 1.220 206 I CB -0.746 37.147 38.000 -0.178 0.000 1.027 206 I HN 0.315 nan 8.210 nan 0.000 0.428 207 G N 2.750 111.575 108.800 0.041 0.000 2.273 207 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.280 207 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.280 207 G C 0.681 175.728 174.900 0.246 0.000 1.047 207 G CA 0.576 45.772 45.100 0.160 0.000 0.869 207 G HN 0.704 nan 8.290 nan 0.000 0.502 208 V N -2.386 117.552 119.914 0.041 0.000 3.506 208 V HA 0.559 4.679 4.120 -0.000 0.000 0.263 208 V C 1.696 177.705 176.094 -0.141 0.000 1.203 208 V CA 0.914 63.116 62.300 -0.164 0.000 1.133 208 V CB -0.317 31.379 31.823 -0.212 0.000 0.802 208 V HN 1.143 nan 8.190 nan 0.000 0.459 209 G N 1.547 110.301 108.800 -0.076 0.000 2.614 209 G HA2 0.450 4.410 3.960 -0.000 0.000 0.239 209 G HA3 0.450 4.410 3.960 -0.000 0.000 0.239 209 G C 0.053 174.924 174.900 -0.048 0.000 1.240 209 G CA 0.815 45.874 45.100 -0.068 0.000 0.842 209 G HN 0.765 nan 8.290 nan 0.000 0.584 210 T N -0.650 113.876 114.554 -0.047 0.000 2.901 210 T HA 0.553 4.903 4.350 -0.000 0.000 0.293 210 T C -2.068 172.617 174.700 -0.025 0.000 1.084 210 T CA -1.528 60.553 62.100 -0.032 0.000 1.008 210 T CB 2.173 71.017 68.868 -0.040 0.000 1.170 210 T HN 0.154 nan 8.240 nan 0.000 0.509 211 P HA -0.146 nan 4.420 nan 0.000 0.218 211 P C 1.747 179.036 177.300 -0.018 0.000 1.154 211 P CA 1.898 64.990 63.100 -0.013 0.000 0.872 211 P CB -0.354 31.342 31.700 -0.007 0.000 0.790 212 G N -0.837 107.950 108.800 -0.021 0.000 2.403 212 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 212 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 212 G C 1.378 176.260 174.900 -0.029 0.000 1.154 212 G CA 0.351 45.437 45.100 -0.023 0.000 0.784 212 G HN 0.139 nan 8.290 nan 0.000 0.538 213 I N 0.725 121.274 120.570 -0.035 0.000 2.315 213 I HA -0.087 4.083 4.170 -0.000 0.000 0.248 213 I C 2.557 178.650 176.117 -0.041 0.000 1.117 213 I CA 1.102 62.376 61.300 -0.042 0.000 1.404 213 I CB -0.923 37.045 38.000 -0.053 0.000 1.071 213 I HN 0.224 nan 8.210 nan 0.000 0.419 214 M N 1.262 120.840 119.600 -0.036 0.000 2.086 214 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 214 M C 2.235 178.517 176.300 -0.030 0.000 1.067 214 M CA 1.868 57.148 55.300 -0.034 0.000 1.116 214 M CB -0.615 31.971 32.600 -0.024 0.000 1.348 214 M HN 0.052 nan 8.290 nan 0.000 0.407 215 K N -0.432 119.953 120.400 -0.026 0.000 2.057 215 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 215 K C 1.470 178.055 176.600 -0.026 0.000 1.049 215 K CA 1.884 58.157 56.287 -0.023 0.000 0.931 215 K CB -0.257 32.232 32.500 -0.019 0.000 0.714 215 K HN 0.372 nan 8.250 nan 0.000 0.440 216 D N 0.632 121.016 120.400 -0.028 0.000 2.117 216 D HA -0.209 4.431 4.640 -0.000 0.000 0.197 216 D C 1.847 178.128 176.300 -0.031 0.000 0.987 216 D CA 0.960 54.944 54.000 -0.028 0.000 0.829 216 D CB -0.132 40.650 40.800 -0.029 0.000 0.961 216 D HN 0.250 nan 8.370 nan 0.000 0.460 217 M N 0.529 120.108 119.600 -0.036 0.000 2.067 217 M HA -0.124 4.356 4.480 -0.000 0.000 0.260 217 M C 2.186 178.463 176.300 -0.039 0.000 1.069 217 M CA 1.190 56.466 55.300 -0.040 0.000 1.117 217 M CB -0.586 31.984 32.600 -0.050 0.000 1.334 217 M HN -0.004 nan 8.290 nan 0.000 0.407 218 L N -0.480 120.720 121.223 -0.038 0.000 2.042 218 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 218 L C 2.713 179.561 176.870 -0.036 0.000 1.076 218 L CA 1.512 56.329 54.840 -0.038 0.000 0.749 218 L CB -0.889 41.149 42.059 -0.034 0.000 0.893 218 L HN 0.414 nan 8.230 nan 0.000 0.432 219 S N -0.258 115.424 115.700 -0.031 0.000 2.359 219 S HA -0.255 4.215 4.470 -0.000 0.000 0.223 219 S C 2.117 176.699 174.600 -0.030 0.000 1.039 219 S CA 1.538 59.721 58.200 -0.028 0.000 1.042 219 S CB -0.139 63.047 63.200 -0.024 0.000 0.915 219 S HN 0.457 nan 8.310 nan 0.000 0.439 220 A N 0.617 123.420 122.820 -0.029 0.000 1.898 220 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 220 A C 2.362 179.927 177.584 -0.033 0.000 1.181 220 A CA 1.698 53.718 52.037 -0.028 0.000 0.620 220 A CB -1.027 17.958 19.000 -0.025 0.000 0.819 220 A HN 0.463 nan 8.150 nan 0.000 0.442 221 V N 0.069 119.960 119.914 -0.037 0.000 2.407 221 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 221 V C 2.594 178.651 176.094 -0.061 0.000 1.055 221 V CA 2.245 64.518 62.300 -0.046 0.000 1.049 221 V CB -0.754 31.040 31.823 -0.048 0.000 0.662 221 V HN 0.581 nan 8.190 nan 0.000 0.455 222 M N -0.800 118.766 119.600 -0.056 0.000 2.358 222 M HA -0.174 4.306 4.480 -0.000 0.000 0.264 222 M C 2.263 178.530 176.300 -0.055 0.000 1.064 222 M CA 1.294 56.557 55.300 -0.061 0.000 1.093 222 M CB -0.379 32.193 32.600 -0.047 0.000 1.401 222 M HN 0.334 nan 8.290 nan 0.000 0.440 223 Q N 0.548 120.321 119.800 -0.044 0.000 2.170 223 Q HA -0.136 4.204 4.340 -0.000 0.000 0.203 223 Q C 1.215 177.192 176.000 -0.039 0.000 0.976 223 Q CA 1.425 57.207 55.803 -0.035 0.000 0.858 223 Q CB -0.165 28.557 28.738 -0.027 0.000 0.907 223 Q HN 0.665 nan 8.270 nan 0.000 0.433 224 E N -0.593 119.576 120.200 -0.051 0.000 2.465 224 E HA 0.152 4.502 4.350 -0.000 0.000 0.209 224 E C -0.263 176.274 176.600 -0.105 0.000 0.951 224 E CA -0.015 56.355 56.400 -0.051 0.000 0.997 224 E CB 1.409 31.090 29.700 -0.031 0.000 1.025 224 E HN -0.080 nan 8.360 nan 0.000 0.500 225 V N 3.892 123.703 119.914 -0.172 0.000 2.487 225 V HA 0.261 4.381 4.120 -0.000 0.000 0.298 225 V C -2.380 173.533 176.094 -0.302 0.000 1.028 225 V CA -2.223 59.856 62.300 -0.369 0.000 0.860 225 V CB 1.770 33.353 31.823 -0.399 0.000 0.991 225 V HN 0.006 nan 8.190 nan 0.000 0.427 226 P HA -0.003 nan 4.420 nan 0.000 0.264 226 P C 0.749 177.962 177.300 -0.145 0.000 1.183 226 P CA -0.133 62.865 63.100 -0.169 0.000 0.763 226 P CB 0.991 32.632 31.700 -0.099 0.000 0.807 227 L N 4.519 125.691 121.223 -0.084 0.000 2.043 227 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 227 L C 2.375 179.217 176.870 -0.047 0.000 1.075 227 L CA 2.425 57.228 54.840 -0.062 0.000 0.752 227 L CB -1.766 40.270 42.059 -0.038 0.000 0.891 227 L HN 0.507 nan 8.230 nan 0.000 0.432 228 A N -1.220 121.585 122.820 -0.025 0.000 2.125 228 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 228 A C 2.186 179.771 177.584 0.001 0.000 1.156 228 A CA 1.277 53.315 52.037 0.002 0.000 0.671 228 A CB -0.810 18.208 19.000 0.030 0.000 0.794 228 A HN 0.510 nan 8.150 nan 0.000 0.459 229 A N -1.341 121.458 122.820 -0.035 0.000 2.251 229 A HA 0.494 4.814 4.320 -0.000 0.000 0.209 229 A C 0.372 177.899 177.584 -0.095 0.000 1.187 229 A CA 0.105 52.114 52.037 -0.046 0.000 0.823 229 A CB -0.153 18.811 19.000 -0.060 0.000 0.846 229 A HN 0.307 nan 8.150 nan 0.000 0.486 230 L N -0.899 120.274 121.223 -0.083 0.000 2.352 230 L HA 0.838 5.178 4.340 -0.000 0.000 0.269 230 L C 0.276 177.111 176.870 -0.058 0.000 1.034 230 L CA -0.545 54.248 54.840 -0.079 0.000 0.806 230 L CB 1.287 43.301 42.059 -0.074 0.000 1.244 230 L HN 0.228 nan 8.230 nan 0.000 0.447 231 A N 0.823 123.611 122.820 -0.053 0.000 2.612 231 A HA 0.819 5.139 4.320 -0.000 0.000 0.293 231 A C -1.380 176.195 177.584 -0.015 0.000 1.075 231 A CA -0.459 51.562 52.037 -0.027 0.000 0.680 231 A CB 1.736 20.722 19.000 -0.024 0.000 1.279 231 A HN 0.670 nan 8.150 nan 0.000 0.411 232 V N -0.915 119.009 119.914 0.017 0.000 2.680 232 V HA 0.761 4.881 4.120 -0.000 0.000 0.309 232 V C -0.412 175.761 176.094 0.132 0.000 1.052 232 V CA -0.427 61.896 62.300 0.039 0.000 0.908 232 V CB 1.583 33.419 31.823 0.022 0.000 1.001 232 V HN 1.103 nan 8.190 nan 0.000 0.431 233 H N 3.003 122.090 119.070 0.027 0.000 2.866 233 H HA 0.567 5.123 4.556 0.000 0.000 0.287 233 H C -1.324 174.060 175.328 0.093 0.000 1.106 233 H CA -0.550 55.562 56.048 0.107 0.000 1.396 233 H CB 1.155 31.058 29.762 0.236 0.000 1.469 233 H HN 0.931 nan 8.280 nan 0.000 0.500 234 C N 4.914 124.385 119.300 0.285 0.000 2.295 234 C HA 0.281 4.741 4.460 -0.000 0.000 0.331 234 C C 0.491 175.651 174.990 0.283 0.000 1.280 234 C CA -0.623 58.494 59.018 0.165 0.000 1.746 234 C CB -0.253 27.553 27.740 0.110 0.000 2.328 234 C HN 0.836 nan 8.230 nan 0.000 0.521 235 H N 0.792 119.881 119.070 0.032 0.000 2.562 235 H HA 0.076 4.632 4.556 -0.000 0.000 0.352 235 H C -0.051 175.309 175.328 0.054 0.000 1.125 235 H CA -0.030 56.046 56.048 0.047 0.000 1.379 235 H CB 1.262 31.033 29.762 0.014 0.000 1.464 235 H HN 0.626 nan 8.280 nan 0.000 0.563 236 D N 1.064 121.547 120.400 0.138 0.000 2.427 236 D HA 0.030 4.670 4.640 -0.000 0.000 0.224 236 D C 0.993 177.317 176.300 0.039 0.000 1.157 236 D CA -0.008 54.043 54.000 0.084 0.000 0.828 236 D CB 0.155 40.984 40.800 0.048 0.000 0.974 236 D HN 0.504 nan 8.370 nan 0.000 0.498 237 T N -0.436 114.137 114.554 0.032 0.000 2.778 237 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 237 T C 0.754 175.262 174.700 -0.320 0.000 1.050 237 T CA 1.272 63.285 62.100 -0.146 0.000 1.137 237 T CB -0.199 68.564 68.868 -0.173 0.000 0.860 237 T HN 0.339 nan 8.240 nan 0.000 0.468 238 Y N -0.169 120.152 120.300 0.035 0.000 2.660 238 Y HA 0.463 5.013 4.550 -0.000 0.000 0.254 238 Y C 1.633 177.544 175.900 0.019 0.000 1.176 238 Y CA -0.527 57.586 58.100 0.022 0.000 1.195 238 Y CB 0.298 38.766 38.460 0.014 0.000 1.190 238 Y HN 0.248 nan 8.280 nan 0.000 0.535 239 G N 0.204 109.073 108.800 0.115 0.000 2.155 239 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 239 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 239 G C 0.984 175.935 174.900 0.084 0.000 0.983 239 G CA 0.514 45.662 45.100 0.080 0.000 0.676 239 G HN 0.332 nan 8.290 nan 0.000 0.528 240 Q N -0.735 119.129 119.800 0.106 0.000 2.319 240 Q HA 0.468 4.808 4.340 -0.000 0.000 0.202 240 Q C 2.607 178.649 176.000 0.068 0.000 0.896 240 Q CA 0.981 56.831 55.803 0.078 0.000 0.942 240 Q CB 0.070 28.853 28.738 0.075 0.000 1.083 240 Q HN 0.775 nan 8.270 nan 0.000 0.510 241 A N 1.415 124.284 122.820 0.080 0.000 1.859 241 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 241 A C 2.049 179.672 177.584 0.065 0.000 1.198 241 A CA 1.591 53.678 52.037 0.082 0.000 0.629 241 A CB -0.717 18.339 19.000 0.093 0.000 0.830 241 A HN 0.329 nan 8.150 nan 0.000 0.446 242 L N -0.581 120.675 121.223 0.056 0.000 2.093 242 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 242 L C 2.789 179.683 176.870 0.040 0.000 1.085 242 L CA 2.053 56.922 54.840 0.049 0.000 0.755 242 L CB -0.815 41.274 42.059 0.049 0.000 0.904 242 L HN 0.395 nan 8.230 nan 0.000 0.435 243 A N -0.622 122.221 122.820 0.038 0.000 1.902 243 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 243 A C 2.116 179.714 177.584 0.023 0.000 1.181 243 A CA 2.151 54.205 52.037 0.028 0.000 0.623 243 A CB -0.926 18.090 19.000 0.027 0.000 0.818 243 A HN 0.660 nan 8.150 nan 0.000 0.443 244 N N -1.020 117.696 118.700 0.026 0.000 2.244 244 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 244 N C 1.548 177.069 175.510 0.018 0.000 1.016 244 N CA 1.536 54.596 53.050 0.018 0.000 0.866 244 N CB -0.167 38.331 38.487 0.020 0.000 0.980 244 N HN 0.449 nan 8.380 nan 0.000 0.430 245 T N 1.531 116.103 114.554 0.029 0.000 2.857 245 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 245 T C 1.855 176.566 174.700 0.019 0.000 1.048 245 T CA 0.350 62.467 62.100 0.028 0.000 1.139 245 T CB -0.101 68.791 68.868 0.039 0.000 0.874 245 T HN 0.179 nan 8.240 nan 0.000 0.455 246 L N 0.514 121.748 121.223 0.019 0.000 2.012 246 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 246 L C 2.528 179.402 176.870 0.007 0.000 1.073 246 L CA 1.747 56.595 54.840 0.013 0.000 0.748 246 L CB -0.404 41.664 42.059 0.015 0.000 0.891 246 L HN 0.319 nan 8.230 nan 0.000 0.431 247 M N 0.126 119.729 119.600 0.006 0.000 2.082 247 M HA -0.215 4.265 4.480 -0.000 0.000 0.258 247 M C 2.223 178.521 176.300 -0.003 0.000 1.069 247 M CA 2.368 57.668 55.300 -0.000 0.000 1.102 247 M CB -0.617 31.981 32.600 -0.003 0.000 1.336 247 M HN 0.263 nan 8.290 nan 0.000 0.404 248 A N -0.221 122.598 122.820 -0.002 0.000 1.933 248 A HA -0.119 4.200 4.320 -0.000 0.000 0.218 248 A C 2.207 179.788 177.584 -0.005 0.000 1.175 248 A CA 1.811 53.845 52.037 -0.006 0.000 0.628 248 A CB -1.133 17.865 19.000 -0.004 0.000 0.814 248 A HN 0.604 nan 8.150 nan 0.000 0.444 249 L N -0.968 120.255 121.223 0.000 0.000 2.046 249 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 249 L C 2.828 179.698 176.870 -0.002 0.000 1.077 249 L CA 1.616 56.456 54.840 0.001 0.000 0.747 249 L CB -0.588 41.473 42.059 0.004 0.000 0.896 249 L HN 0.491 nan 8.230 nan 0.000 0.432 250 Q N -0.873 118.925 119.800 -0.002 0.000 2.291 250 Q HA -0.136 4.204 4.340 -0.000 0.000 0.205 250 Q C 2.013 178.009 176.000 -0.006 0.000 0.970 250 Q CA 1.005 56.806 55.803 -0.003 0.000 0.876 250 Q CB 0.041 28.777 28.738 -0.003 0.000 0.935 250 Q HN 0.477 nan 8.270 nan 0.000 0.455 251 M N -1.605 117.990 119.600 -0.008 0.000 2.595 251 M HA 0.114 4.593 4.480 -0.000 0.000 0.248 251 M C 1.067 177.360 176.300 -0.013 0.000 1.119 251 M CA 0.979 56.272 55.300 -0.012 0.000 1.079 251 M CB 0.487 33.078 32.600 -0.016 0.000 1.472 251 M HN 0.413 nan 8.290 nan 0.000 0.501 252 G N 0.422 109.217 108.800 -0.009 0.000 2.179 252 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 252 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 252 G C 0.122 175.016 174.900 -0.009 0.000 0.990 252 G CA -0.147 44.948 45.100 -0.008 0.000 0.646 252 G HN 0.294 nan 8.290 nan 0.000 0.517 253 V N 2.107 122.015 119.914 -0.011 0.000 2.529 253 V HA 0.407 4.527 4.120 -0.000 0.000 0.292 253 V C 1.567 177.659 176.094 -0.003 0.000 1.028 253 V CA 1.261 63.554 62.300 -0.012 0.000 1.074 253 V CB 1.472 33.287 31.823 -0.014 0.000 0.958 253 V HN 0.951 nan 8.190 nan 0.000 0.481 254 S N 3.058 118.759 115.700 0.000 0.000 2.578 254 S HA 0.258 4.727 4.470 -0.000 0.000 0.231 254 S C -0.045 174.562 174.600 0.012 0.000 0.994 254 S CA 0.017 58.223 58.200 0.010 0.000 0.956 254 S CB 0.726 63.936 63.200 0.017 0.000 0.870 254 S HN 0.837 nan 8.310 nan 0.000 0.494 255 V N -0.006 119.911 119.914 0.005 0.000 2.577 255 V HA 0.879 4.998 4.120 -0.000 0.000 0.303 255 V C -1.049 175.047 176.094 0.004 0.000 1.042 255 V CA -0.605 61.698 62.300 0.005 0.000 0.872 255 V CB 1.670 33.497 31.823 0.006 0.000 0.998 255 V HN 0.292 nan 8.190 nan 0.000 0.423 256 V N 5.018 124.935 119.914 0.005 0.000 2.709 256 V HA 0.715 4.835 4.120 -0.000 0.000 0.308 256 V C -1.062 175.032 176.094 0.000 0.000 1.062 256 V CA -0.322 61.986 62.300 0.014 0.000 0.901 256 V CB 2.211 34.046 31.823 0.020 0.000 1.003 256 V HN 1.043 nan 8.190 nan 0.000 0.425 257 D N 4.022 124.424 120.400 0.003 0.000 2.210 257 D HA 0.766 5.406 4.640 -0.000 0.000 0.249 257 D C -0.224 176.034 176.300 -0.071 0.000 1.062 257 D CA 0.359 54.310 54.000 -0.081 0.000 0.891 257 D CB 1.768 42.444 40.800 -0.206 0.000 1.186 257 D HN 0.997 nan 8.370 nan 0.000 0.432 258 S N -0.379 115.261 115.700 -0.100 0.000 2.587 258 S HA 0.580 5.050 4.470 -0.000 0.000 0.269 258 S C -1.111 173.453 174.600 -0.059 0.000 1.154 258 S CA -1.003 57.170 58.200 -0.045 0.000 0.824 258 S CB 1.639 64.837 63.200 -0.004 0.000 1.118 258 S HN 0.175 nan 8.310 nan 0.000 0.462 259 S N 1.003 116.685 115.700 -0.031 0.000 2.473 259 S HA 0.589 5.059 4.470 -0.000 0.000 0.307 259 S C 1.157 175.747 174.600 -0.017 0.000 1.094 259 S CA -0.414 57.768 58.200 -0.030 0.000 1.070 259 S CB 0.737 63.920 63.200 -0.029 0.000 1.019 259 S HN 0.994 nan 8.310 nan 0.000 0.480 260 V N 4.669 124.575 119.914 -0.013 0.000 2.307 260 V HA -0.293 3.827 4.120 -0.000 0.000 0.236 260 V C 2.315 178.405 176.094 -0.006 0.000 0.980 260 V CA 2.362 64.659 62.300 -0.005 0.000 1.041 260 V CB -1.351 30.476 31.823 0.006 0.000 0.692 260 V HN 1.057 nan 8.190 nan 0.000 0.510 261 A N 0.224 123.040 122.820 -0.007 0.000 2.324 261 A HA 0.452 4.772 4.320 -0.000 0.000 0.240 261 A C 1.680 179.252 177.584 -0.020 0.000 1.347 261 A CA 0.887 52.916 52.037 -0.013 0.000 1.036 261 A CB -1.197 17.795 19.000 -0.014 0.000 0.917 261 A HN 1.994 nan 8.150 nan 0.000 0.519 262 G N -0.830 107.959 108.800 -0.020 0.000 2.168 262 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.257 262 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.257 262 G C 0.219 175.095 174.900 -0.040 0.000 0.997 262 G CA 0.335 45.419 45.100 -0.027 0.000 0.708 262 G HN 0.530 nan 8.290 nan 0.000 0.520 263 L N -0.078 121.124 121.223 -0.035 0.000 2.516 263 L HA 0.396 4.736 4.340 -0.000 0.000 0.288 263 L C 1.431 178.270 176.870 -0.051 0.000 1.246 263 L CA 1.269 56.086 54.840 -0.039 0.000 0.844 263 L CB 0.242 42.283 42.059 -0.030 0.000 1.106 263 L HN 1.366 nan 8.230 nan 0.000 0.509 264 G N 1.570 110.339 108.800 -0.050 0.000 3.402 264 G HA2 0.043 4.003 3.960 -0.000 0.000 0.686 264 G HA3 0.043 4.003 3.960 -0.000 0.000 0.686 264 G C -0.120 174.727 174.900 -0.087 0.000 0.983 264 G CA -0.481 44.584 45.100 -0.058 0.000 0.821 264 G HN 1.043 nan 8.290 nan 0.000 0.500 265 G N -0.439 108.328 108.800 -0.056 0.000 2.583 265 G HA2 0.684 4.644 3.960 -0.000 0.000 0.280 265 G HA3 0.684 4.644 3.960 -0.000 0.000 0.280 265 G C 0.158 175.047 174.900 -0.018 0.000 1.376 265 G CA 0.124 45.193 45.100 -0.051 0.000 1.043 265 G HN 1.788 nan 8.290 nan 0.000 0.538 266 C N -0.112 119.204 119.300 0.027 0.000 2.379 266 C HA 0.644 5.104 4.460 -0.000 0.000 0.323 266 C C -1.422 173.632 174.990 0.107 0.000 1.262 266 C CA -1.527 57.572 59.018 0.135 0.000 1.581 266 C CB 1.307 29.155 27.740 0.179 0.000 2.221 266 C HN 0.487 nan 8.230 nan 0.000 0.497 267 P HA 0.031 nan 4.420 nan 0.000 0.234 267 P C -0.154 176.941 177.300 -0.341 0.000 1.167 267 P CA 1.175 64.181 63.100 -0.157 0.000 0.763 267 P CB -0.037 31.502 31.700 -0.270 0.000 0.835 268 Y N -1.558 118.778 120.300 0.058 0.000 2.430 268 Y HA 0.490 5.040 4.550 -0.000 0.000 0.248 268 Y C 0.996 176.916 175.900 0.032 0.000 1.108 268 Y CA -0.559 57.572 58.100 0.052 0.000 1.264 268 Y CB -0.008 38.483 38.460 0.051 0.000 1.172 268 Y HN -0.218 nan 8.280 nan 0.000 0.520 269 A N 0.930 123.832 122.820 0.137 0.000 2.291 269 A HA 0.440 4.760 4.320 -0.000 0.000 0.311 269 A C 0.420 178.008 177.584 0.005 0.000 1.224 269 A CA -0.739 51.324 52.037 0.042 0.000 0.821 269 A CB 0.813 19.786 19.000 -0.045 0.000 1.172 269 A HN 0.142 nan 8.150 nan 0.000 0.494 270 Q N 1.755 121.558 119.800 0.004 0.000 2.075 270 Q HA -0.287 4.053 4.340 -0.000 0.000 0.464 270 Q C 1.102 177.093 176.000 -0.015 0.000 0.954 270 Q CA 2.435 58.235 55.803 -0.006 0.000 0.898 270 Q CB -1.101 27.632 28.738 -0.009 0.000 0.985 270 Q HN 1.274 nan 8.270 nan 0.000 0.567 271 G N -0.256 108.530 108.800 -0.024 0.000 4.828 271 G HA2 0.557 4.516 3.960 -0.000 0.000 0.294 271 G HA3 0.557 4.516 3.960 -0.000 0.000 0.294 271 G C -0.557 174.320 174.900 -0.039 0.000 1.288 271 G CA 0.246 45.329 45.100 -0.027 0.000 0.987 271 G HN 0.570 nan 8.290 nan 0.000 0.587 272 A N 0.846 123.635 122.820 -0.051 0.000 2.304 272 A HA 0.755 5.075 4.320 -0.000 0.000 0.301 272 A C 0.980 178.523 177.584 -0.068 0.000 1.132 272 A CA -0.136 51.855 52.037 -0.076 0.000 0.819 272 A CB 0.597 19.517 19.000 -0.133 0.000 1.094 272 A HN 1.016 nan 8.150 nan 0.000 0.492 273 S N 1.046 116.705 115.700 -0.069 0.000 2.563 273 S HA 0.394 4.863 4.470 -0.000 0.000 0.269 273 S C 0.874 175.424 174.600 -0.084 0.000 1.364 273 S CA -0.037 58.123 58.200 -0.067 0.000 1.010 273 S CB 0.709 63.877 63.200 -0.054 0.000 0.877 273 S HN 1.328 nan 8.310 nan 0.000 0.549 274 G N 1.087 109.810 108.800 -0.128 0.000 2.694 274 G HA2 0.254 4.214 3.960 -0.000 0.000 0.212 274 G HA3 0.254 4.214 3.960 -0.000 0.000 0.212 274 G C 0.019 174.705 174.900 -0.356 0.000 2.030 274 G CA -0.649 44.279 45.100 -0.286 0.000 0.731 274 G HN 0.682 nan 8.290 nan 0.000 0.795 275 N N 0.639 119.117 118.700 -0.369 0.000 2.305 275 N HA 0.058 4.797 4.740 -0.000 0.000 0.232 275 N C -0.199 175.309 175.510 -0.003 0.000 1.274 275 N CA -0.209 52.773 53.050 -0.113 0.000 0.870 275 N CB 1.174 39.649 38.487 -0.020 0.000 1.105 275 N HN 0.236 nan 8.380 nan 0.000 0.436 276 L N 1.086 122.357 121.223 0.080 0.000 2.416 276 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 276 L C 0.067 176.954 176.870 0.028 0.000 1.161 276 L CA -0.350 54.527 54.840 0.062 0.000 0.845 276 L CB 0.295 42.409 42.059 0.091 0.000 1.119 276 L HN 0.573 nan 8.230 nan 0.000 0.464 277 A N 3.628 126.458 122.820 0.017 0.000 2.451 277 A HA 0.321 4.641 4.320 -0.000 0.000 0.266 277 A C 1.201 178.793 177.584 0.013 0.000 1.119 277 A CA 0.291 52.332 52.037 0.006 0.000 0.786 277 A CB -0.232 18.767 19.000 -0.001 0.000 1.061 277 A HN 0.970 nan 8.150 nan 0.000 0.503 278 T N 2.345 116.902 114.554 0.006 0.000 2.759 278 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 278 T C 1.564 176.274 174.700 0.017 0.000 1.042 278 T CA 2.288 64.392 62.100 0.005 0.000 1.140 278 T CB -0.151 68.713 68.868 -0.008 0.000 0.864 278 T HN 0.826 nan 8.240 nan 0.000 0.455 279 E N 1.130 121.340 120.200 0.017 0.000 2.110 279 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 279 E C 1.982 178.619 176.600 0.063 0.000 0.988 279 E CA 1.157 57.575 56.400 0.031 0.000 0.804 279 E CB -0.160 29.547 29.700 0.013 0.000 0.745 279 E HN 0.423 nan 8.360 nan 0.000 0.458 280 D N -0.079 120.348 120.400 0.045 0.000 2.183 280 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 280 D C 1.770 178.136 176.300 0.110 0.000 0.969 280 D CA 0.421 54.462 54.000 0.069 0.000 0.842 280 D CB -0.111 40.706 40.800 0.029 0.000 0.957 280 D HN 0.088 nan 8.370 nan 0.000 0.484 281 L N 0.876 122.141 121.223 0.070 0.000 2.044 281 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 281 L C 2.221 179.121 176.870 0.050 0.000 1.075 281 L CA 1.129 56.002 54.840 0.056 0.000 0.747 281 L CB -0.581 41.497 42.059 0.032 0.000 0.903 281 L HN 0.053 nan 8.230 nan 0.000 0.435 282 V N -2.289 117.653 119.914 0.047 0.000 2.407 282 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 282 V C 2.423 178.541 176.094 0.040 0.000 1.055 282 V CA 1.906 64.219 62.300 0.022 0.000 1.049 282 V CB -1.819 30.012 31.823 0.014 0.000 0.662 282 V HN 0.572 nan 8.190 nan 0.000 0.455 283 Y N 0.781 121.072 120.300 -0.016 0.000 2.145 283 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 283 Y C 2.694 178.589 175.900 -0.009 0.000 1.145 283 Y CA 2.652 60.745 58.100 -0.011 0.000 1.148 283 Y CB -0.185 38.270 38.460 -0.007 0.000 0.981 283 Y HN 0.255 nan 8.280 nan 0.000 0.507 284 M N -0.692 118.939 119.600 0.052 0.000 2.086 284 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 284 M C 1.929 178.182 176.300 -0.078 0.000 1.067 284 M CA 1.847 57.137 55.300 -0.017 0.000 1.116 284 M CB -0.301 32.331 32.600 0.052 0.000 1.348 284 M HN 0.401 nan 8.290 nan 0.000 0.407 285 L N -0.047 121.146 121.223 -0.051 0.000 2.046 285 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 285 L C 2.327 179.145 176.870 -0.088 0.000 1.077 285 L CA 1.535 56.342 54.840 -0.056 0.000 0.747 285 L CB -0.885 41.148 42.059 -0.043 0.000 0.896 285 L HN 0.389 nan 8.230 nan 0.000 0.432 286 E N 0.129 120.253 120.200 -0.126 0.000 2.051 286 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 286 E C 2.225 178.724 176.600 -0.168 0.000 0.991 286 E CA 1.109 57.424 56.400 -0.141 0.000 0.799 286 E CB -0.330 29.273 29.700 -0.163 0.000 0.748 286 E HN 0.571 nan 8.360 nan 0.000 0.449 287 G N 1.343 109.989 108.800 -0.257 0.000 2.442 287 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 287 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 287 G C 1.377 176.207 174.900 -0.118 0.000 1.141 287 G CA 0.365 45.331 45.100 -0.225 0.000 0.763 287 G HN 0.116 nan 8.290 nan 0.000 0.554 288 L N 0.990 122.159 121.223 -0.091 0.000 2.610 288 L HA 0.162 4.502 4.340 -0.000 0.000 0.232 288 L C 2.120 178.968 176.870 -0.037 0.000 1.149 288 L CA 1.165 55.975 54.840 -0.051 0.000 0.872 288 L CB -1.191 40.847 42.059 -0.035 0.000 0.992 288 L HN 0.463 nan 8.230 nan 0.000 0.447 289 G N 0.915 109.688 108.800 -0.044 0.000 2.160 289 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.251 289 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.251 289 G C 0.391 175.290 174.900 -0.002 0.000 1.008 289 G CA 0.108 45.195 45.100 -0.023 0.000 0.724 289 G HN 0.375 nan 8.290 nan 0.000 0.514 290 I N 0.336 120.901 120.570 -0.009 0.000 2.396 290 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 290 I C 0.916 177.049 176.117 0.026 0.000 0.999 290 I CA -1.092 60.218 61.300 0.016 0.000 1.310 290 I CB 0.965 38.966 38.000 0.002 0.000 1.404 290 I HN 0.264 nan 8.210 nan 0.000 0.496 291 H N 4.248 123.309 119.070 -0.016 0.000 2.803 291 H HA 0.088 4.644 4.556 -0.000 0.000 0.330 291 H C 0.786 176.107 175.328 -0.012 0.000 1.057 291 H CA 0.502 56.542 56.048 -0.013 0.000 1.458 291 H CB 1.019 30.776 29.762 -0.009 0.000 1.470 291 H HN 0.726 nan 8.280 nan 0.000 0.560 292 T N 0.413 114.554 114.554 -0.688 0.000 3.028 292 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 292 T C 1.543 175.865 174.700 -0.630 0.000 0.979 292 T CA 0.374 62.194 62.100 -0.467 0.000 1.004 292 T CB -0.255 68.474 68.868 -0.232 0.000 1.120 292 T HN 0.970 nan 8.240 nan 0.000 0.482 293 G N 1.014 109.353 108.800 -0.769 0.000 2.137 293 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.237 293 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.237 293 G C -0.085 174.729 174.900 -0.143 0.000 1.002 293 G CA 0.045 44.947 45.100 -0.330 0.000 0.702 293 G HN 0.846 nan 8.290 nan 0.000 0.515 294 V N 0.929 120.753 119.914 -0.150 0.000 2.513 294 V HA 0.507 4.627 4.120 -0.000 0.000 0.299 294 V C 0.221 176.282 176.094 -0.056 0.000 1.035 294 V CA -1.193 61.054 62.300 -0.088 0.000 0.889 294 V CB 1.889 33.662 31.823 -0.084 0.000 0.988 294 V HN 0.381 nan 8.190 nan 0.000 0.440 295 N N 3.934 122.612 118.700 -0.036 0.000 2.437 295 N HA 0.082 4.822 4.740 -0.000 0.000 0.243 295 N C 0.742 176.246 175.510 -0.010 0.000 1.041 295 N CA -0.397 52.643 53.050 -0.018 0.000 0.940 295 N CB 1.376 39.857 38.487 -0.011 0.000 1.133 295 N HN 0.636 nan 8.380 nan 0.000 0.506 296 L N 4.684 125.908 121.223 0.001 0.000 2.043 296 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 296 L C 2.353 179.234 176.870 0.018 0.000 1.075 296 L CA 1.939 56.790 54.840 0.018 0.000 0.752 296 L CB -0.721 41.366 42.059 0.046 0.000 0.891 296 L HN 0.713 nan 8.230 nan 0.000 0.432 297 Q N -0.667 119.143 119.800 0.017 0.000 2.050 297 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 297 Q C 2.183 178.189 176.000 0.009 0.000 0.980 297 Q CA 1.839 57.651 55.803 0.015 0.000 0.840 297 Q CB -0.067 28.680 28.738 0.014 0.000 0.898 297 Q HN 0.536 nan 8.270 nan 0.000 0.424 298 K N 0.371 120.772 120.400 0.002 0.000 2.147 298 K HA -0.112 4.207 4.320 -0.000 0.000 0.205 298 K C 2.171 178.767 176.600 -0.007 0.000 1.049 298 K CA 0.804 57.087 56.287 -0.006 0.000 0.936 298 K CB -0.107 32.383 32.500 -0.015 0.000 0.722 298 K HN 0.317 nan 8.250 nan 0.000 0.446 299 L N 1.046 122.266 121.223 -0.005 0.000 2.027 299 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 299 L C 2.132 179.008 176.870 0.011 0.000 1.074 299 L CA 1.093 55.932 54.840 -0.003 0.000 0.745 299 L CB -0.133 41.924 42.059 -0.003 0.000 0.898 299 L HN 0.192 nan 8.230 nan 0.000 0.433 300 L N -0.372 120.859 121.223 0.014 0.000 2.127 300 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 300 L C 2.393 179.281 176.870 0.029 0.000 1.089 300 L CA 1.350 56.201 54.840 0.017 0.000 0.757 300 L CB -0.426 41.641 42.059 0.013 0.000 0.899 300 L HN 0.327 nan 8.230 nan 0.000 0.434 301 E N -0.200 120.018 120.200 0.029 0.000 2.208 301 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 301 E C 2.272 178.920 176.600 0.080 0.000 0.988 301 E CA 0.905 57.332 56.400 0.045 0.000 0.828 301 E CB -0.060 29.653 29.700 0.022 0.000 0.763 301 E HN 0.510 nan 8.360 nan 0.000 0.478 302 A N 1.053 123.910 122.820 0.061 0.000 1.872 302 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 302 A C 2.420 180.090 177.584 0.143 0.000 1.187 302 A CA 1.393 53.491 52.037 0.101 0.000 0.614 302 A CB -1.026 18.000 19.000 0.043 0.000 0.826 302 A HN 0.342 nan 8.150 nan 0.000 0.442 303 G N 0.064 108.910 108.800 0.076 0.000 2.440 303 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 303 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 303 G C 1.479 176.409 174.900 0.049 0.000 1.154 303 G CA 1.424 46.554 45.100 0.051 0.000 0.767 303 G HN 0.626 nan 8.290 nan 0.000 0.552 304 N N -0.552 118.186 118.700 0.064 0.000 2.244 304 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 304 N C 1.793 177.348 175.510 0.075 0.000 1.016 304 N CA 0.947 54.028 53.050 0.052 0.000 0.866 304 N CB -0.273 38.246 38.487 0.053 0.000 0.980 304 N HN 0.265 nan 8.380 nan 0.000 0.430 305 F N 0.782 120.726 119.950 -0.010 0.000 2.051 305 F HA -0.087 4.440 4.527 0.000 0.000 0.296 305 F C 1.992 177.786 175.800 -0.010 0.000 1.122 305 F CA 1.098 59.093 58.000 -0.008 0.000 1.201 305 F CB -0.796 38.200 39.000 -0.007 0.000 0.978 305 F HN 0.105 nan 8.300 nan 0.000 0.472 306 I N 0.121 120.580 120.570 -0.186 0.000 2.454 306 I HA -0.239 3.931 4.170 -0.000 0.000 0.254 306 I C 2.236 178.219 176.117 -0.224 0.000 1.156 306 I CA 1.179 62.299 61.300 -0.301 0.000 1.433 306 I CB -0.997 36.971 38.000 -0.054 0.000 1.082 306 I HN 0.376 nan 8.210 nan 0.000 0.432 307 C N -0.021 119.202 119.300 -0.130 0.000 2.446 307 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 307 C C 2.688 177.606 174.990 -0.120 0.000 1.275 307 C CA 0.797 59.755 59.018 -0.098 0.000 1.727 307 C CB -1.004 26.704 27.740 -0.054 0.000 2.010 307 C HN 0.542 nan 8.230 nan 0.000 0.486 308 Q N 0.554 120.271 119.800 -0.138 0.000 2.084 308 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 308 Q C 2.437 178.335 176.000 -0.170 0.000 0.978 308 Q CA 1.731 57.459 55.803 -0.125 0.000 0.844 308 Q CB -0.344 28.337 28.738 -0.095 0.000 0.898 308 Q HN 0.725 nan 8.270 nan 0.000 0.426 309 A N 0.231 122.875 122.820 -0.292 0.000 2.070 309 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 309 A C 1.791 179.264 177.584 -0.186 0.000 1.159 309 A CA 0.947 52.811 52.037 -0.289 0.000 0.656 309 A CB -0.106 18.595 19.000 -0.497 0.000 0.800 309 A HN 0.248 nan 8.150 nan 0.000 0.453 310 L N -0.792 120.334 121.223 -0.163 0.000 2.554 310 L HA 0.212 4.552 4.340 -0.000 0.000 0.225 310 L C 0.852 177.673 176.870 -0.082 0.000 1.104 310 L CA 0.797 55.571 54.840 -0.109 0.000 0.866 310 L CB -0.948 41.052 42.059 -0.099 0.000 1.047 310 L HN 0.662 nan 8.230 nan 0.000 0.468 311 N N 0.504 119.154 118.700 -0.083 0.000 2.758 311 N HA -0.242 4.498 4.740 -0.000 0.000 0.248 311 N C -0.358 175.122 175.510 -0.051 0.000 1.076 311 N CA 0.558 53.571 53.050 -0.061 0.000 0.696 311 N CB -0.330 38.126 38.487 -0.051 0.000 0.979 311 N HN 0.446 nan 8.380 nan 0.000 0.550 312 R N -0.540 119.928 120.500 -0.054 0.000 2.744 312 R HA 0.520 4.860 4.340 -0.000 0.000 0.279 312 R C -1.004 175.271 176.300 -0.041 0.000 0.977 312 R CA -1.022 55.051 56.100 -0.045 0.000 0.906 312 R CB 0.790 31.062 30.300 -0.045 0.000 1.197 312 R HN -0.153 nan 8.270 nan 0.000 0.463 313 K N 1.014 121.394 120.400 -0.035 0.000 2.237 313 K HA 0.154 4.474 4.320 -0.000 0.000 0.270 313 K C -0.166 176.415 176.600 -0.031 0.000 1.015 313 K CA -0.211 56.058 56.287 -0.031 0.000 0.949 313 K CB 1.509 33.993 32.500 -0.027 0.000 0.976 313 K HN 0.773 nan 8.250 nan 0.000 0.472 314 T N 0.378 114.915 114.554 -0.028 0.000 2.926 314 T HA 0.040 4.390 4.350 -0.000 0.000 0.307 314 T C 0.927 175.611 174.700 -0.027 0.000 1.059 314 T CA 0.027 62.111 62.100 -0.027 0.000 1.122 314 T CB 0.365 69.220 68.868 -0.022 0.000 0.972 314 T HN 0.445 nan 8.240 nan 0.000 0.545 315 S N 2.514 118.197 115.700 -0.027 0.000 2.556 315 S HA 0.158 4.628 4.470 -0.000 0.000 0.216 315 S C 0.815 175.400 174.600 -0.025 0.000 0.970 315 S CA -0.304 57.880 58.200 -0.028 0.000 0.912 315 S CB 0.212 63.394 63.200 -0.030 0.000 0.790 315 S HN 0.745 nan 8.310 nan 0.000 0.504 316 S N 2.085 117.770 115.700 -0.025 0.000 2.488 316 S HA 0.151 4.621 4.470 -0.000 0.000 0.278 316 S C 1.251 175.828 174.600 -0.039 0.000 1.259 316 S CA -0.457 57.727 58.200 -0.027 0.000 1.061 316 S CB 0.322 63.508 63.200 -0.023 0.000 0.910 316 S HN 0.102 nan 8.310 nan 0.000 0.491 317 K N 4.029 124.400 120.400 -0.048 0.000 2.057 317 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 317 K C 2.121 178.662 176.600 -0.098 0.000 1.050 317 K CA 1.046 57.294 56.287 -0.065 0.000 0.935 317 K CB -0.900 31.560 32.500 -0.066 0.000 0.715 317 K HN 0.586 nan 8.250 nan 0.000 0.439 318 V N 1.955 121.793 119.914 -0.126 0.000 2.324 318 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 318 V C 2.519 178.551 176.094 -0.104 0.000 1.060 318 V CA 2.138 64.334 62.300 -0.174 0.000 1.042 318 V CB -0.951 30.775 31.823 -0.161 0.000 0.650 318 V HN 0.300 nan 8.190 nan 0.000 0.450 319 A N -0.680 122.103 122.820 -0.063 0.000 1.908 319 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 319 A C 2.194 179.753 177.584 -0.041 0.000 1.181 319 A CA 2.043 54.056 52.037 -0.040 0.000 0.627 319 A CB -0.470 18.515 19.000 -0.026 0.000 0.818 319 A HN 0.671 nan 8.150 nan 0.000 0.445 320 Q N -0.736 119.036 119.800 -0.047 0.000 2.079 320 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 320 Q C 2.330 178.302 176.000 -0.046 0.000 0.974 320 Q CA 1.385 57.163 55.803 -0.042 0.000 0.840 320 Q CB -0.345 28.368 28.738 -0.041 0.000 0.898 320 Q HN 0.670 nan 8.270 nan 0.000 0.430 321 A N 0.403 123.183 122.820 -0.066 0.000 2.016 321 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 321 A C 1.983 179.532 177.584 -0.058 0.000 1.162 321 A CA 1.250 53.246 52.037 -0.069 0.000 0.662 321 A CB -0.334 18.602 19.000 -0.106 0.000 0.812 321 A HN 0.252 nan 8.150 nan 0.000 0.450 322 T N -1.291 113.228 114.554 -0.058 0.000 2.754 322 T HA 0.044 4.394 4.350 -0.000 0.000 0.238 322 T C 1.070 175.758 174.700 -0.021 0.000 1.091 322 T CA 1.052 63.130 62.100 -0.037 0.000 1.358 322 T CB -0.596 68.253 68.868 -0.032 0.000 1.006 322 T HN 0.485 nan 8.240 nan 0.000 0.411 323 C N 0.000 119.290 119.300 -0.016 0.000 2.653 323 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 323 C CA 0.000 59.013 59.018 -0.009 0.000 1.963 323 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568