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 3k6r_1_A DATA FIRST_RESID 6 DATA SEQUENCE IKPRIREILS KELPEELVKL LPKRWVRIGD VLLLPLXPEL EPYKHRIAEV DATA SEQUENCE YAEVLGVKTV LRKGXXXXXX XXXXYELLYG SDTVTVHVEN GIKYKLDVAK DATA SEQUENCE IXFSPANVKE RVRXAKVAKP DELVVDXFAG IGHLSLPIAV YGKAKVIAIE DATA SEQUENCE KDPYTFKFLV ENIHLNKVED RXSAYNXDNR DFPGENIADR ILXGYVVRTH DATA SEQUENCE EFIPKALSIA KDGAIIHYHN TVPEKLXPRE PFETFKRITK EYGYDVEKLN DATA SEQUENCE ELKIKRYAPG VWHVVLDLRV FKS 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.134 176.117 0.028 0.000 1.063 6 I CA 0.000 61.319 61.300 0.031 0.000 1.566 6 I CB 0.000 38.017 38.000 0.029 0.000 1.214 7 K N 2.200 122.647 120.400 0.078 0.000 2.097 7 K HA 0.019 4.312 4.320 -0.044 0.000 0.206 7 K C -0.783 175.825 176.600 0.014 0.000 1.049 7 K CA 2.023 58.361 56.287 0.086 0.000 0.933 7 K CB -0.821 31.747 32.500 0.113 0.000 0.717 7 K HN 0.374 nan 8.250 nan 0.000 0.442 8 P HA -0.104 nan 4.420 nan 0.000 0.216 8 P C 0.744 178.020 177.300 -0.041 0.000 1.153 8 P CA 1.198 64.290 63.100 -0.014 0.000 0.844 8 P CB 0.069 31.764 31.700 -0.009 0.000 0.787 9 R N -0.690 119.780 120.500 -0.050 0.000 2.127 9 R HA -0.080 4.233 4.340 -0.044 0.000 0.238 9 R C 2.274 178.505 176.300 -0.115 0.000 1.134 9 R CA 1.120 57.178 56.100 -0.071 0.000 0.975 9 R CB -0.903 29.358 30.300 -0.065 0.000 0.865 9 R HN 0.258 nan 8.270 nan 0.000 0.447 10 I N 0.198 120.668 120.570 -0.167 0.000 2.163 10 I HA -0.241 3.902 4.170 -0.044 0.000 0.240 10 I C 2.435 178.450 176.117 -0.169 0.000 1.081 10 I CA 1.293 62.434 61.300 -0.265 0.000 1.353 10 I CB -0.243 37.449 38.000 -0.513 0.000 1.054 10 I HN 0.092 nan 8.210 nan 0.000 0.407 11 R N 0.741 121.177 120.500 -0.107 0.000 2.081 11 R HA -0.192 4.122 4.340 -0.044 0.000 0.235 11 R C 2.203 178.470 176.300 -0.056 0.000 1.131 11 R CA 1.558 57.623 56.100 -0.058 0.000 0.960 11 R CB -0.328 29.957 30.300 -0.026 0.000 0.856 11 R HN 0.426 nan 8.270 nan 0.000 0.436 12 E N 0.492 120.659 120.200 -0.056 0.000 2.070 12 E HA -0.214 4.110 4.350 -0.044 0.000 0.197 12 E C 1.946 178.514 176.600 -0.053 0.000 1.004 12 E CA 1.433 57.805 56.400 -0.048 0.000 0.805 12 E CB -0.150 29.524 29.700 -0.044 0.000 0.744 12 E HN 0.327 nan 8.360 nan 0.000 0.451 13 I N 0.428 120.957 120.570 -0.068 0.000 2.252 13 I HA -0.240 3.903 4.170 -0.044 0.000 0.245 13 I C 2.079 178.160 176.117 -0.061 0.000 1.102 13 I CA 0.952 62.213 61.300 -0.066 0.000 1.385 13 I CB -0.026 37.925 38.000 -0.083 0.000 1.064 13 I HN 0.092 nan 8.210 nan 0.000 0.414 14 L N 0.060 121.242 121.223 -0.068 0.000 2.418 14 L HA -0.020 4.293 4.340 -0.044 0.000 0.218 14 L C 2.263 179.089 176.870 -0.073 0.000 1.125 14 L CA 0.549 55.350 54.840 -0.066 0.000 0.835 14 L CB -0.291 41.735 42.059 -0.054 0.000 0.953 14 L HN 0.288 nan 8.230 nan 0.000 0.454 15 S N -1.262 114.402 115.700 -0.060 0.000 2.660 15 S HA -0.024 4.420 4.470 -0.044 0.000 0.223 15 S C 1.309 175.878 174.600 -0.052 0.000 0.963 15 S CA 0.225 58.392 58.200 -0.056 0.000 0.932 15 S CB -0.143 63.032 63.200 -0.041 0.000 0.775 15 S HN 0.354 nan 8.310 nan 0.000 0.531 16 K N 0.633 121.002 120.400 -0.052 0.000 2.374 16 K HA 0.195 4.488 4.320 -0.044 0.000 0.202 16 K C 1.188 177.763 176.600 -0.042 0.000 1.040 16 K CA 0.319 56.582 56.287 -0.040 0.000 1.085 16 K CB 0.473 32.954 32.500 -0.032 0.000 0.873 16 K HN 0.677 nan 8.250 nan 0.000 0.539 17 E N -0.581 119.580 120.200 -0.065 0.000 2.608 17 E HA 0.112 4.435 4.350 -0.044 0.000 0.204 17 E C 0.148 176.654 176.600 -0.158 0.000 0.884 17 E CA -0.225 56.133 56.400 -0.071 0.000 1.533 17 E CB 0.316 29.992 29.700 -0.039 0.000 1.559 17 E HN -0.008 nan 8.360 nan 0.000 0.864 18 L N 3.340 124.434 121.223 -0.215 0.000 2.417 18 L HA 0.330 4.643 4.340 -0.044 0.000 0.268 18 L C -2.059 174.663 176.870 -0.246 0.000 1.158 18 L CA -1.871 52.746 54.840 -0.373 0.000 0.819 18 L CB 0.220 42.100 42.059 -0.298 0.000 1.112 18 L HN -0.143 nan 8.230 nan 0.000 0.458 19 P HA -0.067 nan 4.420 nan 0.000 0.263 19 P C 0.187 177.434 177.300 -0.089 0.000 1.175 19 P CA 0.278 63.310 63.100 -0.113 0.000 0.761 19 P CB 0.396 32.061 31.700 -0.058 0.000 0.794 20 E N 2.902 123.073 120.200 -0.050 0.000 2.150 20 E HA -0.186 4.137 4.350 -0.044 0.000 0.193 20 E C 1.427 178.013 176.600 -0.024 0.000 0.985 20 E CA 0.821 57.199 56.400 -0.037 0.000 0.814 20 E CB -0.102 29.583 29.700 -0.024 0.000 0.752 20 E HN 0.628 nan 8.360 nan 0.000 0.466 21 E N 1.781 121.972 120.200 -0.014 0.000 2.274 21 E HA -0.130 4.193 4.350 -0.044 0.000 0.194 21 E C 1.929 178.531 176.600 0.003 0.000 0.996 21 E CA 0.601 57.001 56.400 -0.001 0.000 0.840 21 E CB -0.224 29.481 29.700 0.008 0.000 0.772 21 E HN 0.338 nan 8.360 nan 0.000 0.491 22 L N 0.829 122.048 121.223 -0.007 0.000 2.509 22 L HA 0.024 4.337 4.340 -0.044 0.000 0.222 22 L C 2.377 179.246 176.870 -0.002 0.000 1.123 22 L CA -0.021 54.820 54.840 0.002 0.000 0.856 22 L CB 0.095 42.153 42.059 -0.002 0.000 0.985 22 L HN -0.063 nan 8.230 nan 0.000 0.456 23 V N 0.405 120.309 119.914 -0.017 0.000 2.490 23 V HA -0.267 3.826 4.120 -0.044 0.000 0.250 23 V C 2.113 178.217 176.094 0.018 0.000 1.061 23 V CA 1.697 63.992 62.300 -0.008 0.000 1.064 23 V CB -0.584 31.226 31.823 -0.022 0.000 0.670 23 V HN 0.508 nan 8.190 nan 0.000 0.461 24 K N 0.065 120.474 120.400 0.016 0.000 2.504 24 K HA 0.084 4.377 4.320 -0.044 0.000 0.195 24 K C 1.424 178.046 176.600 0.036 0.000 1.036 24 K CA 0.759 57.060 56.287 0.024 0.000 0.984 24 K CB -0.063 32.447 32.500 0.016 0.000 0.788 24 K HN 0.384 nan 8.250 nan 0.000 0.488 25 L N 0.733 121.980 121.223 0.041 0.000 2.693 25 L HA 0.198 4.512 4.340 -0.044 0.000 0.235 25 L C 0.143 177.053 176.870 0.067 0.000 1.127 25 L CA -0.333 54.536 54.840 0.047 0.000 0.914 25 L CB 0.182 42.265 42.059 0.040 0.000 1.193 25 L HN 0.063 nan 8.230 nan 0.000 0.502 26 L N 2.557 123.835 121.223 0.091 0.000 2.490 26 L HA 0.101 4.414 4.340 -0.044 0.000 0.274 26 L C -1.640 175.341 176.870 0.185 0.000 1.201 26 L CA -1.601 53.328 54.840 0.149 0.000 0.869 26 L CB -0.165 42.014 42.059 0.200 0.000 1.123 26 L HN -0.111 nan 8.230 nan 0.000 0.484 27 P HA 0.008 nan 4.420 nan 0.000 0.261 27 P C -0.038 177.485 177.300 0.372 0.000 1.183 27 P CA 0.180 63.395 63.100 0.192 0.000 0.761 27 P CB 0.563 32.316 31.700 0.088 0.000 0.785 28 K N 2.575 123.114 120.400 0.232 0.000 2.374 28 K HA 0.104 4.397 4.320 -0.044 0.000 0.196 28 K C 0.961 177.547 176.600 -0.024 0.000 1.023 28 K CA 0.584 56.979 56.287 0.181 0.000 1.103 28 K CB 0.167 32.710 32.500 0.071 0.000 0.848 28 K HN 0.339 nan 8.250 nan 0.000 0.528 29 R N -1.191 119.314 120.500 0.009 0.000 2.836 29 R HA 0.700 5.013 4.340 -0.044 0.000 0.269 29 R C -1.642 174.705 176.300 0.078 0.000 1.010 29 R CA -1.142 54.804 56.100 -0.258 0.000 0.930 29 R CB 1.168 31.344 30.300 -0.207 0.000 1.218 29 R HN 0.566 nan 8.270 nan 0.000 0.473 30 W N -1.531 119.784 121.300 0.025 0.000 3.059 30 W HA 0.609 5.241 4.660 -0.046 0.000 0.329 30 W C -1.612 174.920 176.519 0.021 0.000 1.246 30 W CA -0.957 56.393 57.345 0.008 0.000 1.190 30 W CB 0.436 29.906 29.460 0.017 0.000 1.423 30 W HN 0.143 nan 8.180 nan 0.000 0.571 31 V N 3.145 123.231 119.914 0.286 0.000 2.357 31 V HA 0.488 4.581 4.120 -0.044 0.000 0.284 31 V C -0.018 176.229 176.094 0.255 0.000 1.018 31 V CA -0.909 61.504 62.300 0.187 0.000 0.841 31 V CB 1.125 33.008 31.823 0.100 0.000 0.991 31 V HN 0.570 nan 8.190 nan 0.000 0.437 32 R N 5.397 126.066 120.500 0.282 0.000 2.229 32 R HA 0.603 4.917 4.340 -0.044 0.000 0.332 32 R C -1.263 175.161 176.300 0.206 0.000 0.989 32 R CA -0.466 55.791 56.100 0.262 0.000 0.842 32 R CB 0.967 31.462 30.300 0.325 0.000 1.119 32 R HN 0.660 nan 8.270 nan 0.000 0.456 33 I N 4.869 125.523 120.570 0.141 0.000 2.382 33 I HA 0.240 4.383 4.170 -0.044 0.000 0.286 33 I C 1.122 177.348 176.117 0.182 0.000 1.002 33 I CA -0.077 61.270 61.300 0.079 0.000 1.135 33 I CB 1.749 39.709 38.000 -0.067 0.000 1.288 33 I HN 0.967 nan 8.210 nan 0.000 0.448 34 G N 5.783 114.820 108.800 0.394 0.000 2.660 34 G HA2 -0.326 3.607 3.960 -0.044 0.000 0.321 34 G HA3 -0.326 3.607 3.960 -0.044 0.000 0.321 34 G C 0.412 175.381 174.900 0.116 0.000 1.246 34 G CA 0.548 45.751 45.100 0.172 0.000 1.000 34 G HN 0.610 nan 8.290 nan 0.000 0.550 35 D N 0.592 121.037 120.400 0.075 0.000 2.395 35 D HA 0.441 5.054 4.640 -0.044 0.000 0.226 35 D C 0.200 176.542 176.300 0.070 0.000 1.146 35 D CA 0.278 54.319 54.000 0.067 0.000 0.830 35 D CB 0.656 41.486 40.800 0.050 0.000 0.958 35 D HN 0.309 nan 8.370 nan 0.000 0.501 36 V N 1.239 121.198 119.914 0.075 0.000 2.656 36 V HA 0.380 4.473 4.120 -0.044 0.000 0.307 36 V C -0.514 175.626 176.094 0.077 0.000 1.051 36 V CA -1.008 61.332 62.300 0.068 0.000 0.893 36 V CB 2.682 34.532 31.823 0.045 0.000 0.999 36 V HN -0.094 nan 8.190 nan 0.000 0.426 37 L N 4.884 126.146 121.223 0.065 0.000 2.322 37 L HA 0.661 4.974 4.340 -0.044 0.000 0.281 37 L C -0.967 175.934 176.870 0.052 0.000 1.014 37 L CA -0.282 54.594 54.840 0.060 0.000 0.815 37 L CB 1.515 43.567 42.059 -0.012 0.000 1.247 37 L HN 0.542 nan 8.230 nan 0.000 0.421 38 L N 5.625 126.897 121.223 0.081 0.000 2.264 38 L HA 0.449 4.763 4.340 -0.044 0.000 0.287 38 L C -0.877 176.032 176.870 0.065 0.000 1.039 38 L CA -0.039 54.838 54.840 0.061 0.000 0.829 38 L CB 1.117 43.216 42.059 0.066 0.000 1.211 38 L HN 0.523 nan 8.230 nan 0.000 0.427 39 L N 8.178 129.399 121.223 -0.004 0.000 2.265 39 L HA 0.650 4.963 4.340 -0.044 0.000 0.289 39 L C -2.096 174.748 176.870 -0.043 0.000 1.033 39 L CA -1.504 53.302 54.840 -0.056 0.000 0.814 39 L CB 0.983 42.910 42.059 -0.220 0.000 1.203 39 L HN 0.371 nan 8.230 nan 0.000 0.423 40 P HA 0.267 nan 4.420 nan 0.000 0.279 40 P C -0.553 176.723 177.300 -0.040 0.000 1.282 40 P CA -0.498 62.594 63.100 -0.014 0.000 0.788 40 P CB 1.008 32.714 31.700 0.010 0.000 1.139 44 E N 0.907 121.122 120.200 0.026 0.000 2.347 44 E HA 0.082 4.406 4.350 -0.044 0.000 0.196 44 E C 1.809 178.461 176.600 0.087 0.000 1.008 44 E CA 1.183 57.611 56.400 0.047 0.000 0.852 44 E CB -0.582 29.149 29.700 0.052 0.000 0.783 44 E HN 0.384 nan 8.360 nan 0.000 0.505 45 L N -0.093 121.180 121.223 0.083 0.000 2.554 45 L HA 0.039 4.353 4.340 -0.044 0.000 0.226 45 L C 2.409 179.329 176.870 0.083 0.000 1.137 45 L CA 0.454 55.378 54.840 0.140 0.000 0.863 45 L CB -0.066 42.047 42.059 0.091 0.000 0.985 45 L HN 0.377 nan 8.230 nan 0.000 0.451 46 E N 0.906 121.106 120.200 -0.001 0.000 2.086 46 E HA -0.254 4.069 4.350 -0.044 0.000 0.205 46 E C -0.737 175.783 176.600 -0.133 0.000 1.027 46 E CA 1.726 58.088 56.400 -0.063 0.000 0.830 46 E CB -0.812 28.854 29.700 -0.058 0.000 0.751 46 E HN 0.431 nan 8.360 nan 0.000 0.456 47 P HA -0.127 nan 4.420 nan 0.000 0.236 47 P C -0.209 176.671 177.300 -0.699 0.000 1.172 47 P CA 1.258 64.039 63.100 -0.532 0.000 0.759 47 P CB -0.067 31.142 31.700 -0.818 0.000 0.843 48 Y N -1.706 118.606 120.300 0.020 0.000 2.672 48 Y HA 0.185 4.708 4.550 -0.045 0.000 0.252 48 Y C 1.839 177.738 175.900 -0.000 0.000 1.132 48 Y CA -0.717 57.400 58.100 0.029 0.000 1.228 48 Y CB -0.362 38.113 38.460 0.025 0.000 1.310 48 Y HN -0.090 nan 8.280 nan 0.000 0.549 49 K N -0.162 120.245 120.400 0.012 0.000 2.074 49 K HA -0.239 4.054 4.320 -0.044 0.000 0.209 49 K C 1.025 177.558 176.600 -0.112 0.000 1.048 49 K CA 2.205 58.426 56.287 -0.110 0.000 0.926 49 K CB -0.534 31.815 32.500 -0.252 0.000 0.713 49 K HN 0.403 nan 8.250 nan 0.000 0.444 50 H N 0.556 119.665 119.070 0.064 0.000 2.307 50 H HA -0.001 4.528 4.556 -0.045 0.000 0.303 50 H C 2.449 177.830 175.328 0.089 0.000 1.073 50 H CA 1.592 57.690 56.048 0.083 0.000 1.338 50 H CB -0.229 29.578 29.762 0.075 0.000 1.389 50 H HN 0.140 nan 8.280 nan 0.000 0.503 51 R N 1.540 122.171 120.500 0.218 0.000 2.096 51 R HA -0.115 4.198 4.340 -0.044 0.000 0.240 51 R C 2.443 178.801 176.300 0.096 0.000 1.139 51 R CA 1.224 57.413 56.100 0.148 0.000 0.952 51 R CB -1.091 29.310 30.300 0.168 0.000 0.854 51 R HN 0.305 nan 8.270 nan 0.000 0.436 52 I N 0.084 120.718 120.570 0.107 0.000 2.076 52 I HA -0.319 3.824 4.170 -0.044 0.000 0.237 52 I C 2.320 178.483 176.117 0.077 0.000 1.059 52 I CA 1.758 63.118 61.300 0.101 0.000 1.317 52 I CB -0.547 37.500 38.000 0.078 0.000 1.037 52 I HN 0.332 nan 8.210 nan 0.000 0.398 53 A N -0.206 122.609 122.820 -0.009 0.000 1.986 53 A HA -0.303 3.991 4.320 -0.044 0.000 0.220 53 A C 2.293 179.755 177.584 -0.204 0.000 1.171 53 A CA 2.096 54.089 52.037 -0.074 0.000 0.640 53 A CB -0.762 18.228 19.000 -0.016 0.000 0.811 53 A HN 0.552 nan 8.150 nan 0.000 0.451 54 E N -0.122 119.944 120.200 -0.224 0.000 2.110 54 E HA -0.155 4.169 4.350 -0.044 0.000 0.193 54 E C 1.992 178.372 176.600 -0.367 0.000 0.988 54 E CA 1.776 57.875 56.400 -0.501 0.000 0.804 54 E CB -0.161 29.455 29.700 -0.140 0.000 0.745 54 E HN 0.614 nan 8.360 nan 0.000 0.458 55 V N -1.728 118.090 119.914 -0.161 0.000 2.535 55 V HA -0.142 3.951 4.120 -0.044 0.000 0.246 55 V C 1.941 177.914 176.094 -0.203 0.000 1.045 55 V CA 1.062 63.270 62.300 -0.153 0.000 1.058 55 V CB -1.067 30.688 31.823 -0.113 0.000 0.689 55 V HN 0.170 nan 8.190 nan 0.000 0.461 56 Y N 1.854 121.986 120.300 -0.281 0.000 2.165 56 Y HA -0.019 4.504 4.550 -0.045 0.000 0.286 56 Y C 2.875 178.571 175.900 -0.340 0.000 1.155 56 Y CA 2.088 59.977 58.100 -0.352 0.000 1.164 56 Y CB -0.834 37.381 38.460 -0.409 0.000 0.978 56 Y HN 0.323 nan 8.280 nan 0.000 0.513 57 A N -0.371 122.323 122.820 -0.210 0.000 1.898 57 A HA -0.179 4.115 4.320 -0.044 0.000 0.216 57 A C 2.238 179.720 177.584 -0.171 0.000 1.181 57 A CA 1.633 53.532 52.037 -0.231 0.000 0.620 57 A CB -0.531 18.179 19.000 -0.482 0.000 0.819 57 A HN 0.378 nan 8.150 nan 0.000 0.442 58 E N -0.278 119.799 120.200 -0.205 0.000 2.038 58 E HA -0.152 4.171 4.350 -0.044 0.000 0.195 58 E C 2.149 178.686 176.600 -0.104 0.000 1.000 58 E CA 1.648 57.974 56.400 -0.123 0.000 0.803 58 E CB -0.402 29.224 29.700 -0.123 0.000 0.750 58 E HN 0.322 nan 8.360 nan 0.000 0.448 59 V N 0.601 120.428 119.914 -0.145 0.000 2.379 59 V HA -0.196 3.897 4.120 -0.044 0.000 0.245 59 V C 2.245 178.277 176.094 -0.103 0.000 1.044 59 V CA 1.165 63.385 62.300 -0.133 0.000 1.036 59 V CB -0.125 31.584 31.823 -0.190 0.000 0.664 59 V HN 0.172 nan 8.190 nan 0.000 0.453 60 L N 0.993 122.139 121.223 -0.128 0.000 2.240 60 L HA 0.365 4.679 4.340 -0.044 0.000 0.211 60 L C 1.775 178.631 176.870 -0.024 0.000 1.106 60 L CA 1.536 56.330 54.840 -0.077 0.000 0.793 60 L CB -1.307 40.668 42.059 -0.141 0.000 0.927 60 L HN 0.592 nan 8.230 nan 0.000 0.446 61 G N 0.106 108.889 108.800 -0.029 0.000 2.248 61 G HA2 -0.152 3.782 3.960 -0.044 0.000 0.252 61 G HA3 -0.152 3.782 3.960 -0.044 0.000 0.252 61 G C 0.157 175.073 174.900 0.027 0.000 1.085 61 G CA 0.242 45.344 45.100 0.003 0.000 0.845 61 G HN 0.391 nan 8.290 nan 0.000 0.494 62 V N -2.863 117.069 119.914 0.030 0.000 2.850 62 V HA 0.853 4.946 4.120 -0.044 0.000 0.315 62 V C 1.305 177.476 176.094 0.129 0.000 1.064 62 V CA -0.114 62.226 62.300 0.066 0.000 0.979 62 V CB 1.757 33.614 31.823 0.056 0.000 1.039 62 V HN 0.453 nan 8.190 nan 0.000 0.452 63 K N 0.488 120.963 120.400 0.125 0.000 2.314 63 K HA 0.301 4.594 4.320 -0.044 0.000 0.198 63 K C 0.324 177.022 176.600 0.163 0.000 1.045 63 K CA 0.528 56.898 56.287 0.138 0.000 0.988 63 K CB 0.204 32.743 32.500 0.065 0.000 0.783 63 K HN 0.708 nan 8.250 nan 0.000 0.484 64 T N 0.655 115.312 114.554 0.172 0.000 2.894 64 T HA 0.457 4.780 4.350 -0.044 0.000 0.309 64 T C -1.551 173.256 174.700 0.180 0.000 1.208 64 T CA -0.783 61.411 62.100 0.157 0.000 1.016 64 T CB 2.498 71.401 68.868 0.059 0.000 1.192 64 T HN -0.100 nan 8.240 nan 0.000 0.491 65 V N 2.613 122.638 119.914 0.185 0.000 2.623 65 V HA 0.577 4.671 4.120 -0.044 0.000 0.304 65 V C -0.865 175.271 176.094 0.070 0.000 1.054 65 V CA -0.747 61.617 62.300 0.107 0.000 0.882 65 V CB 1.648 33.527 31.823 0.092 0.000 1.002 65 V HN 0.694 nan 8.190 nan 0.000 0.424 66 L N 3.607 124.851 121.223 0.036 0.000 2.303 66 L HA 0.703 5.017 4.340 -0.044 0.000 0.266 66 L C 0.006 176.876 176.870 -0.000 0.000 1.011 66 L CA -0.766 54.087 54.840 0.022 0.000 0.818 66 L CB 2.078 44.152 42.059 0.026 0.000 1.326 66 L HN 0.528 nan 8.230 nan 0.000 0.435 67 R N 0.249 120.744 120.500 -0.007 0.000 2.407 67 R HA 0.441 4.754 4.340 -0.044 0.000 0.303 67 R C 0.633 176.930 176.300 -0.005 0.000 0.981 67 R CA 0.211 56.299 56.100 -0.020 0.000 0.905 67 R CB 1.663 31.941 30.300 -0.036 0.000 1.099 67 R HN 0.717 nan 8.270 nan 0.000 0.459 68 K N 3.167 123.565 120.400 -0.003 0.000 1.980 68 K HA 0.063 4.356 4.320 -0.044 0.000 0.208 68 K C 1.144 177.746 176.600 0.003 0.000 1.043 68 K CA 1.061 57.352 56.287 0.006 0.000 0.938 68 K CB -1.572 30.934 32.500 0.011 0.000 0.724 68 K HN 0.988 nan 8.250 nan 0.000 0.438 81 E N 2.914 123.121 120.200 0.011 0.000 2.146 81 E HA 0.553 4.876 4.350 -0.044 0.000 0.282 81 E C -1.121 175.491 176.600 0.019 0.000 0.989 81 E CA -0.701 55.706 56.400 0.013 0.000 0.799 81 E CB 1.196 30.897 29.700 0.002 0.000 1.088 81 E HN 0.751 nan 8.360 nan 0.000 0.397 82 L N 5.348 126.591 121.223 0.033 0.000 2.453 82 L HA 0.047 4.361 4.340 -0.044 0.000 0.272 82 L C 0.147 177.061 176.870 0.073 0.000 1.182 82 L CA 0.845 55.713 54.840 0.047 0.000 0.858 82 L CB 0.598 42.683 42.059 0.043 0.000 1.120 82 L HN 0.825 nan 8.230 nan 0.000 0.474 83 L N 4.535 125.811 121.223 0.088 0.000 2.758 83 L HA 0.259 4.572 4.340 -0.044 0.000 0.234 83 L C -0.832 176.197 176.870 0.264 0.000 1.049 83 L CA -0.365 54.544 54.840 0.114 0.000 0.908 83 L CB 0.442 42.504 42.059 0.004 0.000 1.362 83 L HN 0.575 nan 8.230 nan 0.000 0.499 84 Y N 0.376 120.716 120.300 0.066 0.000 2.479 84 Y HA 0.547 5.070 4.550 -0.045 0.000 0.338 84 Y C 0.221 176.145 175.900 0.041 0.000 1.055 84 Y CA -0.030 58.108 58.100 0.063 0.000 1.023 84 Y CB 1.541 40.027 38.460 0.043 0.000 1.287 84 Y HN 0.151 nan 8.280 nan 0.000 0.447 85 G N 2.595 110.990 108.800 -0.676 0.000 2.741 85 G HA2 -0.103 3.830 3.960 -0.044 0.000 0.222 85 G HA3 -0.103 3.830 3.960 -0.044 0.000 0.222 85 G C 0.302 175.087 174.900 -0.192 0.000 1.364 85 G CA 0.241 45.040 45.100 -0.501 0.000 0.866 85 G HN 1.661 nan 8.290 nan 0.000 0.555 86 S N -1.947 113.678 115.700 -0.125 0.000 2.691 86 S HA 0.312 4.756 4.470 -0.044 0.000 0.258 86 S C 0.237 174.825 174.600 -0.020 0.000 1.078 86 S CA 1.174 59.338 58.200 -0.059 0.000 1.000 86 S CB 0.715 63.882 63.200 -0.055 0.000 0.942 86 S HN 0.923 nan 8.310 nan 0.000 0.521 87 D N 3.172 123.562 120.400 -0.017 0.000 2.339 87 D HA 0.386 4.999 4.640 -0.044 0.000 0.241 87 D C 0.986 177.300 176.300 0.024 0.000 1.183 87 D CA 0.392 54.400 54.000 0.012 0.000 0.859 87 D CB 1.671 42.478 40.800 0.012 0.000 1.067 87 D HN 0.364 nan 8.370 nan 0.000 0.484 88 T N 0.012 114.588 114.554 0.038 0.000 3.069 88 T HA 0.160 4.484 4.350 -0.044 0.000 0.252 88 T C 0.716 175.428 174.700 0.019 0.000 1.053 88 T CA -0.284 61.835 62.100 0.032 0.000 0.964 88 T CB 0.031 68.923 68.868 0.040 0.000 1.005 88 T HN 0.075 nan 8.240 nan 0.000 0.532 89 V N 1.868 121.807 119.914 0.042 0.000 2.465 89 V HA 0.647 4.740 4.120 -0.044 0.000 0.279 89 V C 0.329 176.434 176.094 0.019 0.000 1.045 89 V CA -0.247 62.073 62.300 0.034 0.000 0.938 89 V CB 1.011 32.916 31.823 0.136 0.000 0.986 89 V HN 0.530 nan 8.190 nan 0.000 0.467 90 T N 3.494 118.035 114.554 -0.021 0.000 2.792 90 T HA 0.583 4.906 4.350 -0.044 0.000 0.303 90 T C -1.562 173.123 174.700 -0.026 0.000 1.310 90 T CA -0.328 61.767 62.100 -0.008 0.000 1.007 90 T CB 1.919 70.787 68.868 -0.001 0.000 1.335 90 T HN 0.293 nan 8.240 nan 0.000 0.504 91 V N 3.200 123.110 119.914 -0.007 0.000 2.334 91 V HA 0.412 4.505 4.120 -0.044 0.000 0.281 91 V C -0.416 175.681 176.094 0.005 0.000 1.016 91 V CA -0.724 61.568 62.300 -0.013 0.000 0.832 91 V CB 0.683 32.496 31.823 -0.017 0.000 0.999 91 V HN 0.919 nan 8.190 nan 0.000 0.439 92 H N 3.998 123.005 119.070 -0.106 0.000 2.580 92 H HA 0.603 5.131 4.556 -0.047 0.000 0.322 92 H C -0.693 174.642 175.328 0.011 0.000 1.082 92 H CA -0.172 55.831 56.048 -0.074 0.000 1.383 92 H CB 1.483 31.110 29.762 -0.224 0.000 1.450 92 H HN 0.427 nan 8.280 nan 0.000 0.505 93 V N 5.923 125.591 119.914 -0.411 0.000 2.398 93 V HA 0.287 4.381 4.120 -0.044 0.000 0.286 93 V C -0.141 175.817 176.094 -0.228 0.000 1.026 93 V CA -0.614 61.548 62.300 -0.231 0.000 0.868 93 V CB 1.187 32.918 31.823 -0.154 0.000 0.982 93 V HN 0.864 nan 8.190 nan 0.000 0.443 94 E N 4.562 124.780 120.200 0.030 0.000 2.307 94 E HA 0.284 4.608 4.350 -0.044 0.000 0.280 94 E C -0.206 176.510 176.600 0.193 0.000 0.900 94 E CA -0.620 55.885 56.400 0.174 0.000 0.790 94 E CB 1.059 31.030 29.700 0.452 0.000 1.261 94 E HN 0.677 nan 8.360 nan 0.000 0.405 95 N N 3.329 122.110 118.700 0.137 0.000 2.727 95 N HA -0.244 4.470 4.740 -0.044 0.000 0.249 95 N C 0.539 176.173 175.510 0.206 0.000 1.048 95 N CA 2.256 55.391 53.050 0.142 0.000 0.714 95 N CB -1.187 37.373 38.487 0.122 0.000 0.959 95 N HN 0.998 nan 8.380 nan 0.000 0.544 96 G N -2.025 106.842 108.800 0.111 0.000 2.184 96 G HA2 -0.275 3.658 3.960 -0.044 0.000 0.264 96 G HA3 -0.275 3.658 3.960 -0.044 0.000 0.264 96 G C 0.067 174.950 174.900 -0.028 0.000 0.975 96 G CA 0.462 45.599 45.100 0.060 0.000 0.642 96 G HN 0.466 nan 8.290 nan 0.000 0.536 97 I N 0.423 120.964 120.570 -0.048 0.000 2.412 97 I HA 0.398 4.541 4.170 -0.044 0.000 0.296 97 I C 0.424 176.290 176.117 -0.418 0.000 0.987 97 I CA -0.849 60.293 61.300 -0.263 0.000 1.180 97 I CB 1.574 39.357 38.000 -0.362 0.000 1.340 97 I HN -0.022 nan 8.210 nan 0.000 0.455 98 K N 5.750 125.893 120.400 -0.428 0.000 2.234 98 K HA 0.390 4.683 4.320 -0.044 0.000 0.277 98 K C -1.505 174.819 176.600 -0.460 0.000 1.038 98 K CA -0.369 55.716 56.287 -0.337 0.000 0.888 98 K CB 0.929 33.317 32.500 -0.186 0.000 1.091 98 K HN 0.332 nan 8.250 nan 0.000 0.467 99 Y N 2.409 122.650 120.300 -0.099 0.000 2.555 99 Y HA 0.228 4.746 4.550 -0.053 0.000 0.326 99 Y C 0.139 175.915 175.900 -0.206 0.000 0.984 99 Y CA -0.807 57.184 58.100 -0.183 0.000 1.298 99 Y CB 1.004 39.246 38.460 -0.364 0.000 1.094 99 Y HN 0.340 nan 8.280 nan 0.000 0.500 100 K N 4.221 124.622 120.400 0.003 0.000 2.218 100 K HA 0.679 4.972 4.320 -0.044 0.000 0.276 100 K C -1.193 175.312 176.600 -0.158 0.000 1.022 100 K CA -0.434 55.847 56.287 -0.010 0.000 0.946 100 K CB 0.590 33.162 32.500 0.121 0.000 1.000 100 K HN 0.642 nan 8.250 nan 0.000 0.468 101 L N 0.144 121.109 121.223 -0.431 0.000 2.720 101 L HA 0.454 4.767 4.340 -0.044 0.000 0.261 101 L C -1.309 174.979 176.870 -0.971 0.000 1.046 101 L CA -0.981 53.268 54.840 -0.984 0.000 0.886 101 L CB 0.989 42.715 42.059 -0.556 0.000 1.493 101 L HN 0.449 nan 8.230 nan 0.000 0.407 102 D N 0.221 119.979 120.400 -1.071 0.000 2.380 102 D HA 0.345 4.958 4.640 -0.044 0.000 0.230 102 D C 0.958 177.159 176.300 -0.165 0.000 1.154 102 D CA -0.120 53.670 54.000 -0.351 0.000 0.859 102 D CB 1.601 42.413 40.800 0.020 0.000 1.045 102 D HN 0.469 nan 8.370 nan 0.000 0.495 103 V N 4.013 123.862 119.914 -0.109 0.000 2.469 103 V HA -0.233 3.860 4.120 -0.044 0.000 0.251 103 V C 2.352 178.448 176.094 0.002 0.000 1.064 103 V CA 2.085 64.355 62.300 -0.050 0.000 1.066 103 V CB -0.679 31.127 31.823 -0.029 0.000 0.667 103 V HN 0.667 nan 8.190 nan 0.000 0.461 104 A N -1.153 121.681 122.820 0.023 0.000 2.119 104 A HA -0.039 4.255 4.320 -0.044 0.000 0.216 104 A C 2.201 179.819 177.584 0.055 0.000 1.152 104 A CA 1.045 53.106 52.037 0.040 0.000 0.708 104 A CB -0.073 18.954 19.000 0.044 0.000 0.805 104 A HN 0.441 nan 8.150 nan 0.000 0.460 105 K N -1.371 119.077 120.400 0.080 0.000 2.474 105 K HA 0.414 4.708 4.320 -0.044 0.000 0.204 105 K C 0.244 176.918 176.600 0.123 0.000 1.220 105 K CA 0.255 56.616 56.287 0.123 0.000 0.966 105 K CB 0.560 33.202 32.500 0.236 0.000 1.049 105 K HN 0.443 nan 8.250 nan 0.000 0.554 109 S N 7.340 122.786 115.700 -0.424 0.000 2.498 109 S HA 0.341 4.784 4.470 -0.044 0.000 0.324 109 S C -2.251 172.113 174.600 -0.394 0.000 1.071 109 S CA -1.298 56.748 58.200 -0.257 0.000 1.113 109 S CB 1.595 64.708 63.200 -0.144 0.000 0.976 109 S HN 0.474 nan 8.310 nan 0.000 0.462 110 P HA -0.093 nan 4.420 nan 0.000 0.221 110 P C 1.288 178.560 177.300 -0.047 0.000 1.145 110 P CA 0.810 63.891 63.100 -0.031 0.000 0.795 110 P CB 0.042 31.774 31.700 0.054 0.000 0.775 111 A N -0.411 122.364 122.820 -0.076 0.000 2.067 111 A HA -0.128 4.165 4.320 -0.044 0.000 0.219 111 A C 1.675 179.214 177.584 -0.076 0.000 1.158 111 A CA 1.283 53.282 52.037 -0.064 0.000 0.661 111 A CB -1.043 17.917 19.000 -0.066 0.000 0.801 111 A HN 0.129 nan 8.150 nan 0.000 0.452 112 N N -0.104 118.525 118.700 -0.118 0.000 2.362 112 N HA 0.053 4.766 4.740 -0.044 0.000 0.211 112 N C 1.141 176.594 175.510 -0.096 0.000 1.170 112 N CA 0.385 53.369 53.050 -0.109 0.000 0.828 112 N CB 0.260 38.676 38.487 -0.118 0.000 1.034 112 N HN 0.234 nan 8.380 nan 0.000 0.475 113 V N 0.671 120.549 119.914 -0.060 0.000 2.380 113 V HA -0.298 3.796 4.120 -0.044 0.000 0.251 113 V C 1.899 177.992 176.094 -0.003 0.000 1.063 113 V CA 1.888 64.188 62.300 -0.000 0.000 1.055 113 V CB -0.111 31.743 31.823 0.051 0.000 0.657 113 V HN 0.276 nan 8.190 nan 0.000 0.455 114 K N -0.531 119.854 120.400 -0.024 0.000 2.097 114 K HA -0.233 4.061 4.320 -0.044 0.000 0.206 114 K C 2.132 178.711 176.600 -0.036 0.000 1.049 114 K CA 1.796 58.065 56.287 -0.031 0.000 0.933 114 K CB -0.158 32.317 32.500 -0.041 0.000 0.717 114 K HN 0.513 nan 8.250 nan 0.000 0.442 115 E N 1.095 121.271 120.200 -0.040 0.000 2.152 115 E HA -0.099 4.224 4.350 -0.044 0.000 0.192 115 E C 1.676 178.272 176.600 -0.006 0.000 0.983 115 E CA 1.198 57.579 56.400 -0.033 0.000 0.818 115 E CB 0.155 29.842 29.700 -0.022 0.000 0.758 115 E HN 0.155 nan 8.360 nan 0.000 0.467 116 R N -0.477 120.032 120.500 0.015 0.000 2.148 116 R HA 0.009 4.322 4.340 -0.044 0.000 0.223 116 R C 2.278 178.611 176.300 0.055 0.000 1.088 116 R CA 1.013 57.154 56.100 0.067 0.000 0.985 116 R CB -0.133 30.241 30.300 0.125 0.000 0.880 116 R HN 0.092 nan 8.270 nan 0.000 0.451 117 V N 1.169 121.092 119.914 0.014 0.000 2.358 117 V HA -0.161 3.932 4.120 -0.044 0.000 0.246 117 V C 1.656 177.710 176.094 -0.067 0.000 1.047 117 V CA 1.183 63.458 62.300 -0.043 0.000 1.035 117 V CB -0.440 31.357 31.823 -0.044 0.000 0.658 117 V HN 0.249 nan 8.190 nan 0.000 0.452 121 K N 0.707 121.077 120.400 -0.050 0.000 2.358 121 K HA 0.210 4.503 4.320 -0.044 0.000 0.197 121 K C 1.477 178.082 176.600 0.008 0.000 1.025 121 K CA 0.952 57.221 56.287 -0.029 0.000 1.104 121 K CB 0.788 33.257 32.500 -0.051 0.000 0.855 121 K HN 0.513 nan 8.250 nan 0.000 0.531 122 V N -1.768 118.158 119.914 0.021 0.000 2.599 122 V HA 0.205 4.298 4.120 -0.044 0.000 0.245 122 V C 0.997 177.137 176.094 0.075 0.000 1.046 122 V CA 0.128 62.459 62.300 0.052 0.000 1.065 122 V CB -0.352 31.514 31.823 0.071 0.000 0.703 122 V HN 0.063 nan 8.190 nan 0.000 0.464 123 A N 0.495 123.361 122.820 0.077 0.000 2.293 123 A HA 0.599 4.893 4.320 -0.044 0.000 0.302 123 A C 0.085 177.708 177.584 0.066 0.000 1.119 123 A CA -0.638 51.447 52.037 0.082 0.000 0.823 123 A CB 0.523 19.576 19.000 0.087 0.000 1.097 123 A HN 0.531 nan 8.150 nan 0.000 0.491 124 K N 1.345 121.781 120.400 0.059 0.000 2.095 124 K HA 0.379 4.673 4.320 -0.044 0.000 0.252 124 K C -1.898 174.730 176.600 0.047 0.000 0.977 124 K CA -1.782 54.534 56.287 0.050 0.000 0.900 124 K CB 1.129 33.655 32.500 0.044 0.000 1.060 124 K HN 0.353 nan 8.250 nan 0.000 0.449 125 P HA -0.131 nan 4.420 nan 0.000 0.223 125 P C 0.133 177.453 177.300 0.034 0.000 1.151 125 P CA 1.051 64.173 63.100 0.036 0.000 0.787 125 P CB 0.100 31.817 31.700 0.029 0.000 0.788 126 D N -1.130 119.291 120.400 0.035 0.000 2.340 126 D HA -0.042 4.572 4.640 -0.044 0.000 0.220 126 D C 0.312 176.636 176.300 0.039 0.000 1.039 126 D CA 0.066 54.086 54.000 0.034 0.000 0.866 126 D CB -0.692 40.127 40.800 0.032 0.000 0.913 126 D HN 0.180 nan 8.370 nan 0.000 0.523 127 E N -0.105 120.122 120.200 0.044 0.000 2.383 127 E HA 0.246 4.569 4.350 -0.044 0.000 0.264 127 E C -0.699 175.932 176.600 0.051 0.000 1.050 127 E CA -0.746 55.683 56.400 0.049 0.000 0.896 127 E CB 1.266 30.999 29.700 0.055 0.000 0.982 127 E HN 0.069 nan 8.360 nan 0.000 0.424 128 L N 3.838 125.094 121.223 0.056 0.000 2.265 128 L HA 0.246 4.560 4.340 -0.044 0.000 0.289 128 L C -1.172 175.736 176.870 0.064 0.000 1.033 128 L CA -0.503 54.374 54.840 0.063 0.000 0.814 128 L CB 1.244 43.347 42.059 0.072 0.000 1.203 128 L HN 0.202 nan 8.230 nan 0.000 0.423 129 V N 5.816 125.767 119.914 0.062 0.000 2.427 129 V HA 0.519 4.612 4.120 -0.044 0.000 0.286 129 V C -0.232 175.887 176.094 0.042 0.000 1.034 129 V CA -0.745 61.593 62.300 0.063 0.000 0.893 129 V CB 1.710 33.578 31.823 0.075 0.000 0.982 129 V HN 0.467 nan 8.190 nan 0.000 0.452 130 V N 3.915 123.845 119.914 0.026 0.000 2.384 130 V HA 0.432 4.525 4.120 -0.044 0.000 0.287 130 V C -0.191 175.879 176.094 -0.040 0.000 1.020 130 V CA -0.346 61.925 62.300 -0.049 0.000 0.850 130 V CB 1.616 33.378 31.823 -0.102 0.000 0.987 130 V HN 0.964 nan 8.190 nan 0.000 0.436 134 A N 0.626 123.486 122.820 0.066 0.000 2.015 134 A HA 0.375 4.669 4.320 -0.044 0.000 0.219 134 A C 2.067 179.761 177.584 0.184 0.000 1.163 134 A CA 1.626 53.729 52.037 0.110 0.000 0.646 134 A CB -0.888 18.170 19.000 0.096 0.000 0.806 134 A HN 1.454 nan 8.150 nan 0.000 0.448 135 G N 0.125 109.030 108.800 0.174 0.000 2.611 135 G HA2 -0.383 3.550 3.960 -0.044 0.000 0.301 135 G HA3 -0.383 3.550 3.960 -0.044 0.000 0.301 135 G C 0.872 175.956 174.900 0.307 0.000 1.233 135 G CA 0.996 46.253 45.100 0.263 0.000 0.993 135 G HN 1.427 nan 8.290 nan 0.000 0.553 136 I N -0.912 119.885 120.570 0.377 0.000 3.812 136 I HA 0.552 4.695 4.170 -0.044 0.000 0.320 136 I C 1.520 177.753 176.117 0.195 0.000 1.276 136 I CA 0.930 62.348 61.300 0.197 0.000 1.164 136 I CB -0.030 38.007 38.000 0.061 0.000 1.009 136 I HN 2.165 nan 8.210 nan 0.000 0.431 137 G N 1.063 110.032 108.800 0.282 0.000 2.154 137 G HA2 -0.242 3.692 3.960 -0.044 0.000 0.186 137 G HA3 -0.242 3.692 3.960 -0.044 0.000 0.186 137 G C 0.303 175.422 174.900 0.365 0.000 1.000 137 G CA 0.285 45.539 45.100 0.258 0.000 0.664 137 G HN 0.549 nan 8.290 nan 0.000 0.513 138 H N 0.141 119.339 119.070 0.213 0.000 2.272 138 H HA -0.122 4.403 4.556 -0.052 0.000 0.289 138 H C 2.661 178.079 175.328 0.150 0.000 1.100 138 H CA 2.303 58.423 56.048 0.120 0.000 1.209 138 H CB -0.225 29.532 29.762 -0.009 0.000 1.348 138 H HN 0.473 nan 8.280 nan 0.000 0.481 139 L N -0.567 120.805 121.223 0.248 0.000 2.463 139 L HA 0.055 4.368 4.340 -0.044 0.000 0.219 139 L C 2.052 179.010 176.870 0.147 0.000 1.088 139 L CA 0.782 55.712 54.840 0.150 0.000 0.849 139 L CB 0.032 42.129 42.059 0.064 0.000 1.012 139 L HN 0.314 nan 8.230 nan 0.000 0.468 140 S N -0.570 115.225 115.700 0.158 0.000 2.470 140 S HA 0.062 4.506 4.470 -0.044 0.000 0.222 140 S C 1.854 176.525 174.600 0.118 0.000 1.024 140 S CA 0.016 58.287 58.200 0.119 0.000 0.931 140 S CB -0.278 62.977 63.200 0.090 0.000 0.791 140 S HN 0.237 nan 8.310 nan 0.000 0.513 141 L N 1.668 122.984 121.223 0.156 0.000 2.042 141 L HA -0.006 4.307 4.340 -0.044 0.000 0.210 141 L C -0.738 176.195 176.870 0.105 0.000 1.076 141 L CA 1.269 56.168 54.840 0.100 0.000 0.749 141 L CB -1.664 40.438 42.059 0.071 0.000 0.893 141 L HN 0.250 nan 8.230 nan 0.000 0.432 142 P HA -0.155 nan 4.420 nan 0.000 0.218 142 P C 1.808 179.239 177.300 0.218 0.000 1.149 142 P CA 1.441 64.695 63.100 0.256 0.000 0.817 142 P CB 0.064 31.909 31.700 0.240 0.000 0.785 143 I N -0.473 120.182 120.570 0.142 0.000 2.142 143 I HA -0.251 3.892 4.170 -0.044 0.000 0.240 143 I C 2.364 178.531 176.117 0.083 0.000 1.078 143 I CA 1.601 62.967 61.300 0.110 0.000 1.343 143 I CB -0.769 37.285 38.000 0.090 0.000 1.046 143 I HN -0.086 nan 8.210 nan 0.000 0.405 144 A N 0.146 122.998 122.820 0.054 0.000 1.902 144 A HA -0.135 4.158 4.320 -0.044 0.000 0.217 144 A C 2.392 179.964 177.584 -0.020 0.000 1.181 144 A CA 1.712 53.756 52.037 0.012 0.000 0.623 144 A CB -0.863 18.129 19.000 -0.013 0.000 0.818 144 A HN 0.247 nan 8.150 nan 0.000 0.443 145 V N -1.883 118.005 119.914 -0.043 0.000 2.283 145 V HA -0.208 3.886 4.120 -0.044 0.000 0.243 145 V C 2.327 178.295 176.094 -0.210 0.000 1.039 145 V CA 1.890 64.087 62.300 -0.172 0.000 1.016 145 V CB -0.912 30.735 31.823 -0.293 0.000 0.650 145 V HN 0.641 nan 8.190 nan 0.000 0.449 146 Y N 0.822 121.121 120.300 -0.001 0.000 2.301 146 Y HA 0.214 4.735 4.550 -0.047 0.000 0.295 146 Y C 2.532 178.437 175.900 0.008 0.000 1.126 146 Y CA 1.118 59.220 58.100 0.004 0.000 1.154 146 Y CB -0.881 37.585 38.460 0.010 0.000 1.075 146 Y HN 0.231 nan 8.280 nan 0.000 0.534 147 G N -0.788 108.116 108.800 0.174 0.000 2.572 147 G HA2 -0.176 3.757 3.960 -0.044 0.000 0.216 147 G HA3 -0.176 3.757 3.960 -0.044 0.000 0.216 147 G C 1.001 175.941 174.900 0.067 0.000 1.133 147 G CA 0.872 46.037 45.100 0.108 0.000 0.791 147 G HN 0.282 nan 8.290 nan 0.000 0.538 148 K N -1.542 118.885 120.400 0.045 0.000 3.407 148 K HA -0.180 4.113 4.320 -0.044 0.000 0.312 148 K C 0.755 177.368 176.600 0.023 0.000 1.302 148 K CA 0.828 57.126 56.287 0.019 0.000 0.931 148 K CB -1.889 30.621 32.500 0.016 0.000 1.257 148 K HN 0.649 nan 8.250 nan 0.000 0.454 149 A N 0.886 123.727 122.820 0.035 0.000 2.327 149 A HA 0.410 4.704 4.320 -0.044 0.000 0.255 149 A C 0.006 177.608 177.584 0.029 0.000 1.099 149 A CA -0.055 52.005 52.037 0.038 0.000 0.801 149 A CB 0.305 19.336 19.000 0.051 0.000 1.062 149 A HN 0.167 nan 8.150 nan 0.000 0.496 150 K N 0.163 120.583 120.400 0.033 0.000 2.270 150 K HA 0.461 4.754 4.320 -0.044 0.000 0.276 150 K C -0.919 175.704 176.600 0.038 0.000 1.023 150 K CA -0.062 56.244 56.287 0.031 0.000 0.955 150 K CB 1.192 33.715 32.500 0.039 0.000 0.975 150 K HN 0.351 nan 8.250 nan 0.000 0.471 151 V N 4.362 124.293 119.914 0.029 0.000 2.709 151 V HA 0.444 4.537 4.120 -0.044 0.000 0.308 151 V C -0.191 175.918 176.094 0.024 0.000 1.062 151 V CA -0.863 61.454 62.300 0.028 0.000 0.901 151 V CB 1.985 33.820 31.823 0.020 0.000 1.003 151 V HN 0.575 nan 8.190 nan 0.000 0.425 152 I N 3.715 124.300 120.570 0.025 0.000 2.355 152 I HA 0.725 4.869 4.170 -0.044 0.000 0.288 152 I C 0.217 176.308 176.117 -0.043 0.000 0.999 152 I CA -0.495 60.817 61.300 0.021 0.000 1.163 152 I CB 1.768 39.820 38.000 0.087 0.000 1.316 152 I HN 0.695 nan 8.210 nan 0.000 0.454 153 A N 8.026 130.829 122.820 -0.027 0.000 2.287 153 A HA 0.813 5.106 4.320 -0.044 0.000 0.317 153 A C -0.635 176.960 177.584 0.018 0.000 1.220 153 A CA -0.422 51.605 52.037 -0.016 0.000 0.835 153 A CB 0.530 19.538 19.000 0.013 0.000 1.180 153 A HN 0.685 nan 8.150 nan 0.000 0.500 154 I N 1.847 122.390 120.570 -0.045 0.000 2.362 154 I HA 0.479 4.622 4.170 -0.044 0.000 0.289 154 I C -0.288 175.823 176.117 -0.011 0.000 0.994 154 I CA -0.327 60.954 61.300 -0.031 0.000 1.158 154 I CB 1.876 39.755 38.000 -0.200 0.000 1.315 154 I HN 0.686 nan 8.210 nan 0.000 0.451 155 E N 6.154 126.409 120.200 0.092 0.000 2.260 155 E HA 0.244 4.567 4.350 -0.044 0.000 0.266 155 E C -0.012 176.627 176.600 0.065 0.000 0.887 155 E CA -0.607 55.859 56.400 0.110 0.000 0.777 155 E CB 1.694 31.539 29.700 0.243 0.000 1.205 155 E HN 0.474 nan 8.360 nan 0.000 0.414 156 K N 3.070 123.477 120.400 0.012 0.000 2.103 156 K HA -0.049 4.245 4.320 -0.044 0.000 0.204 156 K C -0.124 176.496 176.600 0.034 0.000 1.052 156 K CA 0.770 57.052 56.287 -0.008 0.000 0.945 156 K CB 0.108 32.594 32.500 -0.023 0.000 0.722 156 K HN 0.532 nan 8.250 nan 0.000 0.443 157 D N 0.689 121.146 120.400 0.095 0.000 2.339 157 D HA 0.060 4.674 4.640 -0.044 0.000 0.256 157 D C -1.897 174.517 176.300 0.191 0.000 1.214 157 D CA -2.076 52.007 54.000 0.138 0.000 0.877 157 D CB 1.616 42.519 40.800 0.171 0.000 1.111 157 D HN -0.049 nan 8.370 nan 0.000 0.478 158 P HA -0.196 nan 4.420 nan 0.000 0.215 158 P C 0.900 178.384 177.300 0.307 0.000 1.157 158 P CA 1.031 64.249 63.100 0.197 0.000 0.874 158 P CB -0.056 31.727 31.700 0.138 0.000 0.790 159 Y N 0.322 120.722 120.300 0.167 0.000 2.200 159 Y HA -0.166 4.360 4.550 -0.039 0.000 0.290 159 Y C 2.203 178.276 175.900 0.289 0.000 1.137 159 Y CA 1.886 60.099 58.100 0.187 0.000 1.163 159 Y CB -1.171 37.402 38.460 0.189 0.000 0.988 159 Y HN -0.092 nan 8.280 nan 0.000 0.518 160 T N 0.657 115.399 114.554 0.314 0.000 2.746 160 T HA -0.229 4.094 4.350 -0.044 0.000 0.267 160 T C 1.648 176.499 174.700 0.252 0.000 1.039 160 T CA 1.544 63.813 62.100 0.282 0.000 1.142 160 T CB -0.902 68.122 68.868 0.260 0.000 0.866 160 T HN 0.421 nan 8.240 nan 0.000 0.444 161 F N 2.499 122.507 119.950 0.096 0.000 2.120 161 F HA -0.173 4.311 4.527 -0.071 0.000 0.300 161 F C 2.097 177.888 175.800 -0.016 0.000 1.095 161 F CA 1.353 59.382 58.000 0.049 0.000 1.249 161 F CB -0.241 38.785 39.000 0.043 0.000 0.995 161 F HN 0.033 nan 8.300 nan 0.000 0.480 162 K N -0.502 119.834 120.400 -0.107 0.000 2.032 162 K HA -0.204 4.089 4.320 -0.044 0.000 0.209 162 K C 1.980 178.281 176.600 -0.499 0.000 1.048 162 K CA 2.046 58.110 56.287 -0.372 0.000 0.927 162 K CB -0.715 31.516 32.500 -0.449 0.000 0.712 162 K HN 0.263 nan 8.250 nan 0.000 0.441 163 F N 1.190 121.007 119.950 -0.221 0.000 2.102 163 F HA -0.190 4.307 4.527 -0.051 0.000 0.298 163 F C 2.307 178.013 175.800 -0.156 0.000 1.105 163 F CA 0.695 58.586 58.000 -0.182 0.000 1.239 163 F CB -0.818 38.077 39.000 -0.174 0.000 0.991 163 F HN -0.044 nan 8.300 nan 0.000 0.474 164 L N 0.273 121.496 121.223 0.001 0.000 1.997 164 L HA -0.233 4.080 4.340 -0.044 0.000 0.216 164 L C 2.290 179.045 176.870 -0.191 0.000 1.074 164 L CA 1.668 56.463 54.840 -0.075 0.000 0.763 164 L CB -0.984 41.020 42.059 -0.091 0.000 0.890 164 L HN 0.009 nan 8.230 nan 0.000 0.434 165 V N 0.021 119.692 119.914 -0.405 0.000 2.255 165 V HA -0.331 3.763 4.120 -0.044 0.000 0.247 165 V C 2.536 178.582 176.094 -0.079 0.000 1.051 165 V CA 2.254 64.359 62.300 -0.326 0.000 1.018 165 V CB -0.817 30.699 31.823 -0.512 0.000 0.641 165 V HN 0.556 nan 8.190 nan 0.000 0.445 166 E N 0.277 120.400 120.200 -0.128 0.000 2.085 166 E HA -0.236 4.087 4.350 -0.044 0.000 0.194 166 E C 2.042 178.647 176.600 0.007 0.000 0.994 166 E CA 1.423 57.787 56.400 -0.059 0.000 0.801 166 E CB -0.317 29.319 29.700 -0.107 0.000 0.743 166 E HN 0.593 nan 8.360 nan 0.000 0.453 167 N N 0.871 119.567 118.700 -0.006 0.000 2.244 167 N HA -0.082 4.631 4.740 -0.044 0.000 0.183 167 N C 1.900 177.379 175.510 -0.052 0.000 1.016 167 N CA 0.726 53.764 53.050 -0.020 0.000 0.866 167 N CB -0.118 38.372 38.487 0.004 0.000 0.980 167 N HN 0.213 nan 8.380 nan 0.000 0.430 168 I N 0.469 121.002 120.570 -0.062 0.000 2.226 168 I HA -0.278 3.865 4.170 -0.044 0.000 0.245 168 I C 1.822 177.814 176.117 -0.208 0.000 1.100 168 I CA 1.310 62.526 61.300 -0.141 0.000 1.374 168 I CB -0.264 37.626 38.000 -0.185 0.000 1.057 168 I HN 0.159 nan 8.210 nan 0.000 0.413 169 H N 0.282 119.294 119.070 -0.096 0.000 2.357 169 H HA -0.056 4.481 4.556 -0.033 0.000 0.301 169 H C 2.194 177.473 175.328 -0.081 0.000 1.082 169 H CA 1.207 57.205 56.048 -0.084 0.000 1.342 169 H CB -0.188 29.524 29.762 -0.083 0.000 1.389 169 H HN 0.199 nan 8.280 nan 0.000 0.511 170 L N 0.255 121.491 121.223 0.022 0.000 2.191 170 L HA -0.148 4.166 4.340 -0.044 0.000 0.212 170 L C 1.276 178.103 176.870 -0.072 0.000 1.103 170 L CA 0.981 55.804 54.840 -0.028 0.000 0.769 170 L CB -0.141 41.892 42.059 -0.044 0.000 0.908 170 L HN 0.412 nan 8.230 nan 0.000 0.438 171 N N 0.252 118.893 118.700 -0.099 0.000 2.280 171 N HA 0.015 4.728 4.740 -0.044 0.000 0.192 171 N C -0.139 175.295 175.510 -0.125 0.000 1.109 171 N CA 0.098 53.070 53.050 -0.130 0.000 0.855 171 N CB 0.527 38.920 38.487 -0.156 0.000 0.974 171 N HN 0.182 nan 8.380 nan 0.000 0.482 172 K N -0.075 120.257 120.400 -0.112 0.000 3.161 172 K HA -0.104 4.190 4.320 -0.044 0.000 0.270 172 K C 0.337 176.863 176.600 -0.124 0.000 1.115 172 K CA 0.497 56.719 56.287 -0.109 0.000 0.789 172 K CB -2.008 30.440 32.500 -0.086 0.000 1.256 172 K HN 0.139 nan 8.250 nan 0.000 0.492 173 V N -2.450 117.372 119.914 -0.152 0.000 3.159 173 V HA 0.067 4.160 4.120 -0.044 0.000 0.333 173 V C 1.766 177.761 176.094 -0.164 0.000 1.424 173 V CA 0.367 62.586 62.300 -0.136 0.000 1.125 173 V CB 0.533 32.289 31.823 -0.111 0.000 1.075 173 V HN 0.355 nan 8.190 nan 0.000 0.482 174 E N 2.625 122.680 120.200 -0.241 0.000 2.267 174 E HA -0.299 4.024 4.350 -0.044 0.000 0.197 174 E C 1.332 177.840 176.600 -0.153 0.000 0.998 174 E CA 1.937 58.165 56.400 -0.287 0.000 0.830 174 E CB -0.353 29.062 29.700 -0.474 0.000 0.751 174 E HN 0.811 nan 8.360 nan 0.000 0.491 175 D N 1.643 121.979 120.400 -0.108 0.000 2.277 175 D HA -0.136 4.477 4.640 -0.044 0.000 0.208 175 D C 1.290 177.562 176.300 -0.047 0.000 0.962 175 D CA 0.686 54.648 54.000 -0.063 0.000 0.865 175 D CB -0.208 40.563 40.800 -0.047 0.000 0.939 175 D HN 0.381 nan 8.370 nan 0.000 0.510 179 A N 2.099 124.725 122.820 -0.323 0.000 2.365 179 A HA 0.897 5.191 4.320 -0.044 0.000 0.318 179 A C -1.928 175.538 177.584 -0.197 0.000 1.091 179 A CA -0.476 51.473 52.037 -0.147 0.000 0.763 179 A CB 0.787 19.758 19.000 -0.049 0.000 1.248 179 A HN 0.638 nan 8.150 nan 0.000 0.442 180 Y N 1.045 121.542 120.300 0.329 0.000 2.425 180 Y HA 0.471 5.030 4.550 0.015 0.000 0.344 180 Y C 0.366 176.205 175.900 -0.101 0.000 0.969 180 Y CA -0.874 57.308 58.100 0.137 0.000 1.052 180 Y CB 2.023 40.542 38.460 0.099 0.000 1.215 180 Y HN 0.848 nan 8.280 nan 0.000 0.451 184 N N 2.662 121.292 118.700 -0.116 0.000 2.443 184 N HA -0.144 4.569 4.740 -0.044 0.000 0.184 184 N C 1.226 176.743 175.510 0.012 0.000 1.037 184 N CA 1.021 53.991 53.050 -0.133 0.000 0.896 184 N CB -0.220 38.018 38.487 -0.414 0.000 0.959 184 N HN 0.342 nan 8.380 nan 0.000 0.442 185 R N -0.326 120.199 120.500 0.042 0.000 2.236 185 R HA 0.044 4.357 4.340 -0.044 0.000 0.208 185 R C 0.344 176.669 176.300 0.042 0.000 1.036 185 R CA 0.960 57.094 56.100 0.057 0.000 1.001 185 R CB 0.037 30.367 30.300 0.050 0.000 0.896 185 R HN 0.315 nan 8.270 nan 0.000 0.464 186 D N -0.020 120.403 120.400 0.037 0.000 2.350 186 D HA -0.049 4.565 4.640 -0.044 0.000 0.213 186 D C 0.018 176.325 176.300 0.011 0.000 1.031 186 D CA 0.113 54.118 54.000 0.008 0.000 0.861 186 D CB -0.006 40.790 40.800 -0.007 0.000 0.926 186 D HN -0.001 nan 8.370 nan 0.000 0.520 187 F N 3.773 123.671 119.950 -0.087 0.000 2.590 187 F HA 0.070 4.583 4.527 -0.023 0.000 0.389 187 F C -1.354 174.394 175.800 -0.087 0.000 1.049 187 F CA -1.580 56.356 58.000 -0.106 0.000 1.199 187 F CB 0.989 39.936 39.000 -0.089 0.000 1.058 187 F HN -0.126 nan 8.300 nan 0.000 0.556 188 P HA 0.130 nan 4.420 nan 0.000 0.261 188 P C 0.404 177.349 177.300 -0.592 0.000 1.268 188 P CA 0.142 62.935 63.100 -0.510 0.000 0.833 188 P CB 0.092 31.566 31.700 -0.377 0.000 1.231 189 G N 0.885 109.000 108.800 -1.141 0.000 2.340 189 G HA2 0.097 4.030 3.960 -0.044 0.000 0.245 189 G HA3 0.097 4.030 3.960 -0.044 0.000 0.245 189 G C -0.711 174.123 174.900 -0.109 0.000 1.294 189 G CA 0.003 44.785 45.100 -0.530 0.000 0.896 189 G HN 0.196 nan 8.290 nan 0.000 0.522 190 E N 1.607 121.782 120.200 -0.042 0.000 2.246 190 E HA 0.284 4.608 4.350 -0.044 0.000 0.266 190 E C 0.146 176.775 176.600 0.048 0.000 0.880 190 E CA -0.809 55.601 56.400 0.017 0.000 0.762 190 E CB 0.815 30.511 29.700 -0.007 0.000 1.180 190 E HN 0.486 nan 8.360 nan 0.000 0.416 191 N N 3.349 122.095 118.700 0.076 0.000 2.758 191 N HA -0.200 4.513 4.740 -0.044 0.000 0.248 191 N C -0.190 175.365 175.510 0.074 0.000 1.076 191 N CA 1.548 54.647 53.050 0.082 0.000 0.696 191 N CB -1.376 37.155 38.487 0.074 0.000 0.979 191 N HN 0.629 nan 8.380 nan 0.000 0.550 192 I N -4.807 115.816 120.570 0.088 0.000 4.624 192 I HA 0.551 4.695 4.170 -0.044 0.000 0.327 192 I C 0.700 176.871 176.117 0.091 0.000 1.295 192 I CA -0.127 61.227 61.300 0.089 0.000 1.267 192 I CB 0.456 38.521 38.000 0.108 0.000 1.249 192 I HN 0.216 nan 8.210 nan 0.000 0.440 193 A N 1.789 124.664 122.820 0.091 0.000 2.328 193 A HA 0.350 4.643 4.320 -0.044 0.000 0.284 193 A C 0.382 177.997 177.584 0.053 0.000 1.160 193 A CA -0.339 51.743 52.037 0.075 0.000 0.818 193 A CB 0.176 19.220 19.000 0.072 0.000 1.087 193 A HN 0.293 nan 8.150 nan 0.000 0.504 194 D N 0.730 121.159 120.400 0.049 0.000 2.277 194 D HA 0.006 4.620 4.640 -0.044 0.000 0.208 194 D C 0.686 176.999 176.300 0.022 0.000 0.962 194 D CA 1.107 55.128 54.000 0.034 0.000 0.865 194 D CB 0.359 41.183 40.800 0.040 0.000 0.939 194 D HN 0.611 nan 8.370 nan 0.000 0.510 195 R N 0.241 120.765 120.500 0.039 0.000 2.584 195 R HA 0.487 4.800 4.340 -0.044 0.000 0.276 195 R C -1.765 174.574 176.300 0.065 0.000 1.046 195 R CA -0.443 55.683 56.100 0.043 0.000 0.906 195 R CB 1.511 31.865 30.300 0.089 0.000 1.215 195 R HN -0.177 nan 8.270 nan 0.000 0.449 196 I N 5.545 126.154 120.570 0.065 0.000 2.509 196 I HA 0.389 4.533 4.170 -0.044 0.000 0.293 196 I C -0.278 175.947 176.117 0.180 0.000 1.020 196 I CA -0.903 60.457 61.300 0.099 0.000 1.088 196 I CB 2.000 40.052 38.000 0.086 0.000 1.267 196 I HN 0.431 nan 8.210 nan 0.000 0.430 200 Y N 1.080 120.856 120.300 -0.874 0.000 2.468 200 Y HA 0.553 5.079 4.550 -0.041 0.000 0.342 200 Y C 0.808 176.344 175.900 -0.606 0.000 1.021 200 Y CA -0.941 56.584 58.100 -0.959 0.000 1.079 200 Y CB 2.515 39.821 38.460 -1.923 0.000 1.226 200 Y HN 0.384 nan 8.280 nan 0.000 0.460 201 V N 1.448 120.860 119.914 -0.837 0.000 3.477 201 V HA 0.369 4.462 4.120 -0.044 0.000 0.297 201 V C -0.649 175.091 176.094 -0.589 0.000 1.433 201 V CA -0.131 61.786 62.300 -0.638 0.000 1.052 201 V CB -0.057 31.369 31.823 -0.662 0.000 0.895 201 V HN 0.366 nan 8.190 nan 0.000 0.438 202 V N 2.194 121.599 119.914 -0.849 0.000 2.294 202 V HA 0.516 4.609 4.120 -0.044 0.000 0.272 202 V C 0.871 176.850 176.094 -0.192 0.000 1.027 202 V CA -0.613 61.378 62.300 -0.514 0.000 0.823 202 V CB 0.284 31.754 31.823 -0.588 0.000 1.030 202 V HN 0.703 nan 8.190 nan 0.000 0.457 203 R N 2.420 122.871 120.500 -0.082 0.000 3.225 203 R HA -0.193 4.121 4.340 -0.044 0.000 0.245 203 R C 1.283 177.564 176.300 -0.031 0.000 0.928 203 R CA 0.726 56.806 56.100 -0.033 0.000 0.632 203 R CB -1.580 28.675 30.300 -0.075 0.000 1.038 203 R HN 0.847 nan 8.270 nan 0.000 0.461 204 T N -0.660 113.958 114.554 0.106 0.000 2.881 204 T HA -0.187 4.136 4.350 -0.044 0.000 0.270 204 T C 1.750 176.753 174.700 0.505 0.000 1.068 204 T CA 1.507 63.784 62.100 0.295 0.000 1.131 204 T CB -0.330 68.527 68.868 -0.018 0.000 0.871 204 T HN 0.684 nan 8.240 nan 0.000 0.479 205 H N 1.671 121.023 119.070 0.469 0.000 2.460 205 H HA -0.090 4.440 4.556 -0.044 0.000 0.297 205 H C 1.528 176.947 175.328 0.151 0.000 1.103 205 H CA 1.529 57.777 56.048 0.332 0.000 1.292 205 H CB -0.443 29.460 29.762 0.235 0.000 1.376 205 H HN 0.455 nan 8.280 nan 0.000 0.531 206 E N 0.155 120.187 120.200 -0.280 0.000 2.333 206 E HA -0.077 4.246 4.350 -0.044 0.000 0.198 206 E C 0.784 177.153 176.600 -0.385 0.000 1.007 206 E CA 0.775 56.963 56.400 -0.353 0.000 0.845 206 E CB -0.054 29.322 29.700 -0.541 0.000 0.766 206 E HN 0.533 nan 8.360 nan 0.000 0.507 207 F N -0.562 119.430 119.950 0.070 0.000 2.695 207 F HA 0.219 4.723 4.527 -0.038 0.000 0.303 207 F C 1.614 177.424 175.800 0.017 0.000 1.091 207 F CA -0.221 57.832 58.000 0.088 0.000 1.300 207 F CB 0.145 39.310 39.000 0.276 0.000 1.071 207 F HN -0.054 nan 8.300 nan 0.000 0.578 208 I N 1.289 121.908 120.570 0.082 0.000 2.151 208 I HA -0.239 3.904 4.170 -0.044 0.000 0.243 208 I C -0.462 175.464 176.117 -0.318 0.000 1.080 208 I CA 1.544 62.745 61.300 -0.165 0.000 1.339 208 I CB -1.609 36.115 38.000 -0.460 0.000 1.039 208 I HN 0.037 nan 8.210 nan 0.000 0.409 209 P HA -0.203 nan 4.420 nan 0.000 0.215 209 P C 1.520 178.631 177.300 -0.315 0.000 1.153 209 P CA 1.404 64.106 63.100 -0.664 0.000 0.853 209 P CB 0.026 31.235 31.700 -0.819 0.000 0.788 210 K N 0.207 120.518 120.400 -0.149 0.000 2.057 210 K HA -0.059 4.234 4.320 -0.044 0.000 0.207 210 K C 1.965 178.551 176.600 -0.023 0.000 1.049 210 K CA 1.639 57.904 56.287 -0.038 0.000 0.931 210 K CB -1.284 31.243 32.500 0.045 0.000 0.714 210 K HN -0.064 nan 8.250 nan 0.000 0.440 211 A N 0.799 123.612 122.820 -0.011 0.000 1.883 211 A HA -0.161 4.133 4.320 -0.044 0.000 0.217 211 A C 2.223 179.759 177.584 -0.081 0.000 1.186 211 A CA 1.883 53.923 52.037 0.006 0.000 0.624 211 A CB -0.859 18.194 19.000 0.088 0.000 0.822 211 A HN 0.331 nan 8.150 nan 0.000 0.444 212 L N -0.568 120.516 121.223 -0.231 0.000 2.079 212 L HA -0.173 4.140 4.340 -0.044 0.000 0.210 212 L C 2.915 179.620 176.870 -0.276 0.000 1.081 212 L CA 1.524 56.086 54.840 -0.464 0.000 0.752 212 L CB -0.454 41.092 42.059 -0.855 0.000 0.896 212 L HN 0.538 nan 8.230 nan 0.000 0.433 213 S N 0.246 115.873 115.700 -0.123 0.000 2.371 213 S HA -0.101 4.342 4.470 -0.044 0.000 0.224 213 S C 1.982 176.611 174.600 0.048 0.000 1.029 213 S CA 0.909 59.115 58.200 0.010 0.000 0.978 213 S CB -0.178 63.032 63.200 0.017 0.000 0.833 213 S HN 0.311 nan 8.310 nan 0.000 0.466 214 I N 1.977 122.580 120.570 0.055 0.000 2.286 214 I HA -0.026 4.118 4.170 -0.044 0.000 0.248 214 I C 1.418 177.588 176.117 0.088 0.000 1.115 214 I CA 0.472 61.839 61.300 0.112 0.000 1.392 214 I CB -0.569 37.520 38.000 0.147 0.000 1.065 214 I HN 0.311 nan 8.210 nan 0.000 0.418 215 A N 1.430 124.278 122.820 0.046 0.000 2.483 215 A HA 0.140 4.433 4.320 -0.044 0.000 0.238 215 A C 0.258 177.888 177.584 0.077 0.000 1.070 215 A CA -0.020 52.043 52.037 0.043 0.000 0.770 215 A CB 0.070 19.069 19.000 -0.002 0.000 1.008 215 A HN 0.200 nan 8.150 nan 0.000 0.497 216 K N 0.687 121.127 120.400 0.066 0.000 2.168 216 K HA 0.171 4.464 4.320 -0.044 0.000 0.258 216 K C -0.206 176.440 176.600 0.077 0.000 1.010 216 K CA -0.341 55.991 56.287 0.075 0.000 0.929 216 K CB 0.479 33.013 32.500 0.057 0.000 0.998 216 K HN 0.808 nan 8.250 nan 0.000 0.479 217 D N 0.278 120.737 120.400 0.098 0.000 2.531 217 D HA 0.044 4.658 4.640 -0.044 0.000 0.239 217 D C 0.841 177.151 176.300 0.016 0.000 1.144 217 D CA 1.959 56.014 54.000 0.092 0.000 0.869 217 D CB 0.199 41.072 40.800 0.121 0.000 1.160 217 D HN 0.641 nan 8.370 nan 0.000 0.484 218 G N 2.200 110.900 108.800 -0.165 0.000 2.175 218 G HA2 -0.124 3.810 3.960 -0.044 0.000 0.244 218 G HA3 -0.124 3.810 3.960 -0.044 0.000 0.244 218 G C 0.448 175.205 174.900 -0.239 0.000 0.982 218 G CA 0.221 45.157 45.100 -0.275 0.000 0.641 218 G HN 0.928 nan 8.290 nan 0.000 0.527 219 A N -0.173 122.538 122.820 -0.182 0.000 2.386 219 A HA 0.703 4.996 4.320 -0.044 0.000 0.248 219 A C 0.528 178.021 177.584 -0.152 0.000 1.082 219 A CA 0.094 52.066 52.037 -0.108 0.000 0.789 219 A CB 0.361 19.333 19.000 -0.047 0.000 1.025 219 A HN 0.772 nan 8.150 nan 0.000 0.490 220 I N 1.629 122.125 120.570 -0.123 0.000 2.353 220 I HA 0.339 4.482 4.170 -0.044 0.000 0.293 220 I C -0.431 175.560 176.117 -0.210 0.000 0.992 220 I CA -0.022 61.165 61.300 -0.188 0.000 1.268 220 I CB 1.192 39.073 38.000 -0.197 0.000 1.387 220 I HN 0.449 nan 8.210 nan 0.000 0.478 221 I N 5.292 125.721 120.570 -0.234 0.000 2.465 221 I HA 0.284 4.427 4.170 -0.044 0.000 0.291 221 I C -0.567 175.430 176.117 -0.200 0.000 1.014 221 I CA -0.695 60.531 61.300 -0.123 0.000 1.093 221 I CB 1.446 39.468 38.000 0.037 0.000 1.267 221 I HN 0.470 nan 8.210 nan 0.000 0.431 222 H N 6.189 125.350 119.070 0.153 0.000 2.685 222 H HA 0.167 4.693 4.556 -0.050 0.000 0.286 222 H C -1.288 174.236 175.328 0.328 0.000 1.102 222 H CA -0.408 55.751 56.048 0.185 0.000 1.254 222 H CB 0.827 30.703 29.762 0.189 0.000 1.397 222 H HN 0.448 nan 8.280 nan 0.000 0.473 223 Y N 4.806 125.228 120.300 0.203 0.000 2.385 223 Y HA 0.180 4.702 4.550 -0.048 0.000 0.341 223 Y C -0.104 175.933 175.900 0.228 0.000 0.965 223 Y CA -0.584 57.654 58.100 0.230 0.000 1.180 223 Y CB 0.160 38.680 38.460 0.100 0.000 1.139 223 Y HN 0.544 nan 8.280 nan 0.000 0.502 224 H N 4.862 123.813 119.070 -0.199 0.000 2.482 224 H HA 0.338 4.869 4.556 -0.041 0.000 0.344 224 H C -0.432 174.598 175.328 -0.497 0.000 1.151 224 H CA -0.606 55.323 56.048 -0.198 0.000 1.300 224 H CB 1.671 31.409 29.762 -0.040 0.000 1.494 224 H HN 0.609 nan 8.280 nan 0.000 0.542 225 N N -0.245 118.348 118.700 -0.179 0.000 3.185 225 N HA 0.089 4.802 4.740 -0.044 0.000 0.238 225 N C -1.570 173.919 175.510 -0.036 0.000 1.451 225 N CA -0.453 52.480 53.050 -0.196 0.000 0.888 225 N CB 2.114 40.468 38.487 -0.222 0.000 1.413 225 N HN 0.424 nan 8.380 nan 0.000 0.511 226 T N 0.438 114.960 114.554 -0.054 0.000 2.771 226 T HA 0.552 4.875 4.350 -0.044 0.000 0.281 226 T C -0.863 173.879 174.700 0.070 0.000 0.982 226 T CA -0.347 61.754 62.100 0.002 0.000 0.978 226 T CB 0.918 69.722 68.868 -0.107 0.000 0.930 226 T HN 0.249 nan 8.240 nan 0.000 0.447 227 V N 6.399 126.398 119.914 0.143 0.000 2.638 227 V HA 0.549 4.643 4.120 -0.044 0.000 0.306 227 V C -2.635 173.565 176.094 0.177 0.000 1.052 227 V CA -2.718 59.673 62.300 0.152 0.000 0.885 227 V CB 2.321 34.240 31.823 0.160 0.000 0.999 227 V HN 0.600 nan 8.190 nan 0.000 0.424 228 P HA 0.209 nan 4.420 nan 0.000 0.267 228 P C 0.667 178.071 177.300 0.173 0.000 1.205 228 P CA 0.262 63.441 63.100 0.131 0.000 0.765 228 P CB 0.654 32.406 31.700 0.086 0.000 0.828 229 E N 2.517 122.855 120.200 0.231 0.000 2.086 229 E HA -0.292 4.032 4.350 -0.044 0.000 0.205 229 E C 1.408 178.090 176.600 0.136 0.000 1.027 229 E CA 1.760 58.310 56.400 0.250 0.000 0.830 229 E CB -0.131 29.725 29.700 0.261 0.000 0.751 229 E HN 0.473 nan 8.360 nan 0.000 0.456 230 K N 0.045 120.507 120.400 0.104 0.000 2.211 230 K HA -0.111 4.182 4.320 -0.044 0.000 0.204 230 K C 1.015 177.652 176.600 0.061 0.000 1.047 230 K CA 0.519 56.848 56.287 0.071 0.000 0.935 230 K CB -0.110 32.425 32.500 0.057 0.000 0.728 230 K HN 0.127 nan 8.250 nan 0.000 0.452 234 R N 0.824 121.363 120.500 0.066 0.000 2.070 234 R HA -0.008 4.306 4.340 -0.044 0.000 0.233 234 R C 0.444 176.817 176.300 0.122 0.000 1.137 234 R CA 1.182 57.336 56.100 0.090 0.000 0.945 234 R CB 0.271 30.609 30.300 0.063 0.000 0.845 234 R HN 0.240 nan 8.270 nan 0.000 0.430 235 E N -0.140 120.125 120.200 0.108 0.000 2.283 235 E HA 0.126 4.449 4.350 -0.044 0.000 0.271 235 E C -1.964 174.732 176.600 0.159 0.000 1.031 235 E CA -1.986 54.495 56.400 0.136 0.000 0.868 235 E CB 1.446 31.211 29.700 0.107 0.000 1.094 235 E HN 0.225 nan 8.360 nan 0.000 0.401 236 P HA 0.042 nan 4.420 nan 0.000 0.262 236 P C 1.074 178.589 177.300 0.358 0.000 1.304 236 P CA 0.037 63.314 63.100 0.295 0.000 0.859 236 P CB 0.062 31.999 31.700 0.395 0.000 1.310 237 F N 2.593 122.629 119.950 0.144 0.000 2.126 237 F HA -0.145 4.355 4.527 -0.046 0.000 0.299 237 F C 2.217 178.092 175.800 0.124 0.000 1.096 237 F CA 1.507 59.571 58.000 0.106 0.000 1.255 237 F CB -0.531 38.495 39.000 0.044 0.000 0.997 237 F HN -0.047 nan 8.300 nan 0.000 0.479 238 E N -0.846 119.356 120.200 0.003 0.000 2.085 238 E HA -0.214 4.110 4.350 -0.044 0.000 0.194 238 E C 2.042 178.574 176.600 -0.113 0.000 0.994 238 E CA 1.920 58.248 56.400 -0.120 0.000 0.801 238 E CB -0.226 29.461 29.700 -0.021 0.000 0.743 238 E HN 0.368 nan 8.360 nan 0.000 0.453 239 T N 0.279 114.818 114.554 -0.025 0.000 2.777 239 T HA -0.148 4.175 4.350 -0.044 0.000 0.266 239 T C 1.359 176.031 174.700 -0.046 0.000 1.040 239 T CA 1.229 63.304 62.100 -0.041 0.000 1.141 239 T CB -0.442 68.395 68.868 -0.052 0.000 0.868 239 T HN 0.258 nan 8.240 nan 0.000 0.444 240 F N 1.833 121.693 119.950 -0.150 0.000 2.095 240 F HA -0.107 4.391 4.527 -0.048 0.000 0.298 240 F C 2.413 178.066 175.800 -0.244 0.000 1.104 240 F CA 1.582 59.444 58.000 -0.230 0.000 1.232 240 F CB -0.057 38.752 39.000 -0.318 0.000 0.987 240 F HN -0.023 nan 8.300 nan 0.000 0.475 241 K N 0.230 120.549 120.400 -0.134 0.000 2.026 241 K HA -0.242 4.051 4.320 -0.044 0.000 0.208 241 K C 2.471 178.999 176.600 -0.120 0.000 1.048 241 K CA 1.536 57.690 56.287 -0.223 0.000 0.929 241 K CB -0.303 31.825 32.500 -0.620 0.000 0.713 241 K HN 0.204 nan 8.250 nan 0.000 0.439 242 R N 0.665 121.090 120.500 -0.125 0.000 2.096 242 R HA -0.096 4.218 4.340 -0.044 0.000 0.235 242 R C 2.216 178.495 176.300 -0.035 0.000 1.127 242 R CA 1.463 57.523 56.100 -0.067 0.000 0.968 242 R CB -0.218 30.044 30.300 -0.063 0.000 0.861 242 R HN 0.241 nan 8.270 nan 0.000 0.440 243 I N 0.084 120.612 120.570 -0.070 0.000 2.252 243 I HA -0.230 3.914 4.170 -0.044 0.000 0.245 243 I C 2.119 178.261 176.117 0.041 0.000 1.102 243 I CA 1.423 62.715 61.300 -0.013 0.000 1.385 243 I CB -0.325 37.609 38.000 -0.111 0.000 1.064 243 I HN 0.216 nan 8.210 nan 0.000 0.414 244 T N 0.821 115.313 114.554 -0.104 0.000 2.684 244 T HA -0.211 4.112 4.350 -0.044 0.000 0.267 244 T C 1.901 176.697 174.700 0.160 0.000 1.036 244 T CA 1.456 63.549 62.100 -0.011 0.000 1.148 244 T CB -0.169 68.700 68.868 0.003 0.000 0.863 244 T HN 0.299 nan 8.240 nan 0.000 0.436 245 K N 0.779 121.242 120.400 0.106 0.000 2.097 245 K HA -0.082 4.211 4.320 -0.044 0.000 0.206 245 K C 2.407 179.062 176.600 0.091 0.000 1.049 245 K CA 1.174 57.522 56.287 0.103 0.000 0.933 245 K CB -0.115 32.416 32.500 0.052 0.000 0.717 245 K HN 0.451 nan 8.250 nan 0.000 0.442 246 E N -0.161 120.085 120.200 0.077 0.000 2.118 246 E HA -0.183 4.140 4.350 -0.044 0.000 0.195 246 E C 1.094 177.658 176.600 -0.059 0.000 0.992 246 E CA 1.207 57.604 56.400 -0.004 0.000 0.804 246 E CB -0.021 29.662 29.700 -0.030 0.000 0.741 246 E HN 0.380 nan 8.360 nan 0.000 0.458 247 Y N -0.529 119.803 120.300 0.054 0.000 2.471 247 Y HA 0.161 4.687 4.550 -0.041 0.000 0.286 247 Y C 1.320 177.334 175.900 0.190 0.000 1.188 247 Y CA 0.353 58.517 58.100 0.106 0.000 1.286 247 Y CB 0.900 39.410 38.460 0.083 0.000 1.072 247 Y HN 0.085 nan 8.280 nan 0.000 0.517 248 G N -0.660 108.269 108.800 0.216 0.000 2.160 248 G HA2 -0.315 3.619 3.960 -0.044 0.000 0.244 248 G HA3 -0.315 3.619 3.960 -0.044 0.000 0.244 248 G C -0.478 174.458 174.900 0.060 0.000 1.022 248 G CA -0.273 44.892 45.100 0.108 0.000 0.741 248 G HN 0.337 nan 8.290 nan 0.000 0.508 249 Y N -0.270 120.093 120.300 0.106 0.000 2.587 249 Y HA 0.694 5.219 4.550 -0.043 0.000 0.337 249 Y C 0.372 176.354 175.900 0.137 0.000 1.065 249 Y CA -1.021 57.152 58.100 0.122 0.000 1.126 249 Y CB 1.645 40.174 38.460 0.114 0.000 1.279 249 Y HN 0.100 nan 8.280 nan 0.000 0.489 250 D N 0.144 120.754 120.400 0.350 0.000 2.340 250 D HA 0.547 5.161 4.640 -0.044 0.000 0.243 250 D C -1.564 175.005 176.300 0.449 0.000 0.988 250 D CA -0.246 53.953 54.000 0.332 0.000 0.959 250 D CB 2.421 43.374 40.800 0.255 0.000 1.226 250 D HN 0.344 nan 8.370 nan 0.000 0.509 251 V N 1.175 121.334 119.914 0.409 0.000 2.808 251 V HA 0.399 4.492 4.120 -0.044 0.000 0.308 251 V C -1.421 174.943 176.094 0.450 0.000 1.099 251 V CA -0.585 61.979 62.300 0.440 0.000 0.920 251 V CB 2.031 34.127 31.823 0.456 0.000 1.014 251 V HN 0.605 nan 8.190 nan 0.000 0.425 252 E N 4.831 125.273 120.200 0.402 0.000 2.187 252 E HA 0.470 4.793 4.350 -0.044 0.000 0.268 252 E C -0.906 175.721 176.600 0.045 0.000 0.896 252 E CA -0.807 55.752 56.400 0.265 0.000 0.766 252 E CB 1.615 31.508 29.700 0.322 0.000 1.142 252 E HN 0.689 nan 8.360 nan 0.000 0.408 253 K N 5.176 125.467 120.400 -0.181 0.000 2.248 253 K HA 0.214 4.507 4.320 -0.044 0.000 0.281 253 K C 0.214 176.673 176.600 -0.235 0.000 1.054 253 K CA -0.222 55.808 56.287 -0.427 0.000 0.903 253 K CB 0.613 32.508 32.500 -1.009 0.000 1.077 253 K HN 0.655 nan 8.250 nan 0.000 0.474 254 L N 2.435 123.555 121.223 -0.171 0.000 2.253 254 L HA 0.239 4.552 4.340 -0.044 0.000 0.205 254 L C 0.508 177.316 176.870 -0.104 0.000 1.078 254 L CA -0.129 54.650 54.840 -0.101 0.000 0.805 254 L CB -0.058 41.966 42.059 -0.059 0.000 0.963 254 L HN 0.640 nan 8.230 nan 0.000 0.459 255 N N -0.442 118.183 118.700 -0.125 0.000 2.598 255 N HA 0.277 4.990 4.740 -0.044 0.000 0.263 255 N C -1.740 173.698 175.510 -0.120 0.000 1.254 255 N CA -0.525 52.465 53.050 -0.101 0.000 0.863 255 N CB 2.129 40.583 38.487 -0.055 0.000 1.586 255 N HN 0.053 nan 8.380 nan 0.000 0.491 256 E N 1.750 121.882 120.200 -0.113 0.000 2.290 256 E HA 0.576 4.899 4.350 -0.044 0.000 0.274 256 E C -1.594 174.936 176.600 -0.116 0.000 0.889 256 E CA -0.480 55.853 56.400 -0.112 0.000 0.760 256 E CB 1.212 30.842 29.700 -0.117 0.000 1.206 256 E HN 0.488 nan 8.360 nan 0.000 0.419 257 L N 3.317 124.465 121.223 -0.125 0.000 2.401 257 L HA 0.539 4.852 4.340 -0.044 0.000 0.266 257 L C -0.476 176.299 176.870 -0.159 0.000 0.991 257 L CA -1.053 53.703 54.840 -0.140 0.000 0.818 257 L CB 2.152 44.135 42.059 -0.127 0.000 1.321 257 L HN 0.413 nan 8.230 nan 0.000 0.413 258 K N 2.072 122.367 120.400 -0.176 0.000 2.205 258 K HA 0.408 4.701 4.320 -0.044 0.000 0.279 258 K C 0.376 176.943 176.600 -0.055 0.000 1.027 258 K CA -0.179 56.024 56.287 -0.140 0.000 0.932 258 K CB 1.914 34.189 32.500 -0.375 0.000 1.032 258 K HN 0.508 nan 8.250 nan 0.000 0.466 259 I N 1.206 121.753 120.570 -0.038 0.000 2.947 259 I HA 0.038 4.182 4.170 -0.044 0.000 0.263 259 I C 0.350 176.482 176.117 0.026 0.000 1.130 259 I CA 0.320 61.545 61.300 -0.125 0.000 1.448 259 I CB 0.412 38.121 38.000 -0.485 0.000 1.222 259 I HN 0.479 nan 8.210 nan 0.000 0.453 260 K N 0.585 121.073 120.400 0.146 0.000 2.578 260 K HA 0.376 4.669 4.320 -0.044 0.000 0.269 260 K C -1.083 175.356 176.600 -0.268 0.000 0.941 260 K CA -0.685 55.582 56.287 -0.033 0.000 0.847 260 K CB 2.368 34.759 32.500 -0.181 0.000 1.397 260 K HN -0.153 nan 8.250 nan 0.000 0.422 261 R N 2.971 122.930 120.500 -0.902 0.000 2.407 261 R HA 0.384 4.697 4.340 -0.044 0.000 0.303 261 R C -1.389 174.373 176.300 -0.896 0.000 0.981 261 R CA -0.318 54.996 56.100 -1.310 0.000 0.905 261 R CB 0.675 29.788 30.300 -1.980 0.000 1.099 261 R HN 0.566 nan 8.270 nan 0.000 0.459 262 Y N 1.145 121.175 120.300 -0.451 0.000 2.462 262 Y HA 0.427 4.950 4.550 -0.045 0.000 0.346 262 Y C 0.305 176.074 175.900 -0.218 0.000 0.976 262 Y CA -0.965 56.980 58.100 -0.258 0.000 1.044 262 Y CB 2.096 40.452 38.460 -0.173 0.000 1.230 262 Y HN 0.737 nan 8.280 nan 0.000 0.455 263 A N 3.554 126.366 122.820 -0.013 0.000 2.587 263 A HA 0.119 4.412 4.320 -0.044 0.000 0.235 263 A C -1.588 175.998 177.584 0.002 0.000 1.044 263 A CA -0.699 51.326 52.037 -0.021 0.000 0.754 263 A CB -0.259 18.731 19.000 -0.016 0.000 0.968 263 A HN 0.707 nan 8.150 nan 0.000 0.509 264 P HA 0.143 nan 4.420 nan 0.000 0.217 264 P C 0.693 177.973 177.300 -0.034 0.000 1.154 264 P CA 1.517 64.606 63.100 -0.018 0.000 0.841 264 P CB 0.306 32.003 31.700 -0.005 0.000 0.788 265 G N -0.393 108.390 108.800 -0.028 0.000 4.574 265 G HA2 0.438 4.372 3.960 -0.044 0.000 0.236 265 G HA3 0.438 4.372 3.960 -0.044 0.000 0.236 265 G C -1.029 173.870 174.900 -0.002 0.000 1.733 265 G CA -0.210 44.867 45.100 -0.038 0.000 0.605 265 G HN 0.239 nan 8.290 nan 0.000 0.352 266 V N -2.926 116.955 119.914 -0.055 0.000 2.680 266 V HA 0.927 5.020 4.120 -0.044 0.000 0.309 266 V C -1.104 174.995 176.094 0.008 0.000 1.052 266 V CA -1.800 60.527 62.300 0.046 0.000 0.908 266 V CB 1.811 33.659 31.823 0.042 0.000 1.001 266 V HN 0.257 nan 8.190 nan 0.000 0.431 267 W N 1.976 123.347 121.300 0.119 0.000 2.587 267 W HA 0.547 5.179 4.660 -0.046 0.000 0.324 267 W C 0.129 176.756 176.519 0.180 0.000 1.040 267 W CA -0.425 57.005 57.345 0.141 0.000 1.222 267 W CB 1.195 30.697 29.460 0.069 0.000 1.381 267 W HN 0.882 nan 8.180 nan 0.000 0.483 268 H N 3.680 122.962 119.070 0.353 0.000 2.800 268 H HA 0.431 4.959 4.556 -0.047 0.000 0.291 268 H C -0.395 175.044 175.328 0.184 0.000 1.076 268 H CA -0.514 55.660 56.048 0.209 0.000 1.452 268 H CB 0.661 30.558 29.762 0.224 0.000 1.461 268 H HN 0.351 nan 8.280 nan 0.000 0.488 269 V N 2.944 123.018 119.914 0.267 0.000 2.960 269 V HA 0.592 4.685 4.120 -0.044 0.000 0.315 269 V C -0.762 175.258 176.094 -0.122 0.000 1.087 269 V CA -0.948 61.362 62.300 0.016 0.000 0.982 269 V CB 1.512 33.354 31.823 0.031 0.000 1.039 269 V HN 0.487 nan 8.190 nan 0.000 0.437 270 V N 4.068 123.824 119.914 -0.263 0.000 2.604 270 V HA 0.764 4.858 4.120 -0.044 0.000 0.305 270 V C -1.159 174.854 176.094 -0.135 0.000 1.043 270 V CA -0.528 61.553 62.300 -0.365 0.000 0.888 270 V CB 1.622 33.058 31.823 -0.645 0.000 0.995 270 V HN 0.870 nan 8.190 nan 0.000 0.429 271 L N 5.331 126.540 121.223 -0.022 0.000 2.341 271 L HA 0.633 4.946 4.340 -0.044 0.000 0.278 271 L C -0.670 176.202 176.870 0.003 0.000 1.005 271 L CA -0.242 54.594 54.840 -0.006 0.000 0.818 271 L CB 1.891 43.980 42.059 0.050 0.000 1.259 271 L HN 0.562 nan 8.230 nan 0.000 0.418 272 D N 4.281 124.656 120.400 -0.040 0.000 2.317 272 D HA 0.585 5.198 4.640 -0.044 0.000 0.234 272 D C -0.593 175.605 176.300 -0.169 0.000 1.112 272 D CA 0.108 54.066 54.000 -0.071 0.000 0.840 272 D CB 1.155 41.955 40.800 0.000 0.000 1.078 272 D HN 0.237 nan 8.370 nan 0.000 0.486 273 L N 1.591 122.680 121.223 -0.223 0.000 2.381 273 L HA 0.543 4.856 4.340 -0.044 0.000 0.268 273 L C 0.213 176.978 176.870 -0.174 0.000 0.997 273 L CA -0.934 53.769 54.840 -0.229 0.000 0.818 273 L CB 2.592 44.406 42.059 -0.409 0.000 1.310 273 L HN 0.019 nan 8.230 nan 0.000 0.416 274 R N 1.806 122.242 120.500 -0.106 0.000 2.387 274 R HA 0.702 5.015 4.340 -0.044 0.000 0.314 274 R C -1.107 175.025 176.300 -0.280 0.000 0.958 274 R CA -0.575 55.408 56.100 -0.196 0.000 0.846 274 R CB 1.905 32.124 30.300 -0.134 0.000 1.147 274 R HN 0.533 nan 8.270 nan 0.000 0.447 275 V N 1.240 120.899 119.914 -0.425 0.000 2.667 275 V HA 0.752 4.845 4.120 -0.044 0.000 0.308 275 V C -0.973 174.804 176.094 -0.528 0.000 1.048 275 V CA -0.763 61.399 62.300 -0.230 0.000 0.928 275 V CB 1.534 33.371 31.823 0.024 0.000 1.004 275 V HN 0.589 nan 8.190 nan 0.000 0.444 276 F N 1.874 121.990 119.950 0.277 0.000 2.591 276 F HA 0.651 5.154 4.527 -0.039 0.000 0.309 276 F C 0.342 176.211 175.800 0.114 0.000 1.098 276 F CA -0.989 57.121 58.000 0.184 0.000 0.937 276 F CB 2.074 41.136 39.000 0.104 0.000 1.250 276 F HN 0.790 nan 8.300 nan 0.000 0.447 277 K N 0.525 120.969 120.400 0.074 0.000 2.284 277 K HA 0.631 4.924 4.320 -0.044 0.000 0.243 277 K C -0.026 176.475 176.600 -0.164 0.000 1.075 277 K CA -0.214 55.864 56.287 -0.349 0.000 0.868 277 K CB 0.121 32.438 32.500 -0.305 0.000 1.157 277 K HN 0.741 nan 8.250 nan 0.000 0.512 278 S N 0.000 115.572 115.700 -0.213 0.000 2.498 278 S HA 0.000 4.443 4.470 -0.044 0.000 0.327 278 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 278 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 278 S HN 0.000 nan 8.310 nan 0.000 0.517