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 2jes_1_C DATA FIRST_RESID 29 DATA SEQUENCE PDTTMIQKLI DEHNPEPLLK GVRYYMCEND IEKKRRTYYD AAGQQLVDDT DATA SEQUENCE KTNNRTSHAW HKLFVDQKTQ YLVGEPVTFT SDNKTLLEYV NELADDDFDD DATA SEQUENCE ILNETVKNMS NKGIEYWHPF VDEEGEFDYV IFPAEEMIVV YXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX WGRVPIIPFK NNEEMVSDLK FYKDLIDNYD SITSSTMDSF DATA SEQUENCE SDFQQIVYVL KNYDGENPKE FTANLRYHSV IKVSGDGGVD TLRAEIPVDS DATA SEQUENCE AAKELERIQD ELYKSAQAVD NSPETIGGGA TGPALEKLYA LLDLKANMAE DATA SEQUENCE RKIRAGLRLF FWFFAEYLRN TGKGDFNPDK ELTMTFTRTR IQNDSEIVQS DATA SEQUENCE LVQGVTGGIM SKETAVARNP FVQDPEEELA RIEEEMNQY 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.307 177.300 0.012 0.000 1.155 29 P CA 0.000 63.108 63.100 0.014 0.000 0.800 29 P CB 0.000 31.709 31.700 0.015 0.000 0.726 30 D N -0.821 119.585 120.400 0.011 0.000 2.181 30 D HA 0.401 5.041 4.640 0.000 0.000 0.248 30 D C 0.191 176.496 176.300 0.008 0.000 1.020 30 D CA -0.186 53.819 54.000 0.009 0.000 0.891 30 D CB 2.168 42.973 40.800 0.009 0.000 1.187 30 D HN 0.294 nan 8.370 nan 0.000 0.443 31 T N 1.078 115.637 114.554 0.008 0.000 3.035 31 T HA -0.017 4.333 4.350 0.000 0.000 0.259 31 T C 1.715 176.419 174.700 0.006 0.000 1.078 31 T CA 0.696 62.800 62.100 0.007 0.000 1.132 31 T CB 0.192 69.063 68.868 0.006 0.000 0.900 31 T HN 0.389 nan 8.240 nan 0.000 0.480 32 T N 3.443 118.001 114.554 0.007 0.000 2.770 32 T HA -0.006 4.344 4.350 0.000 0.000 0.263 32 T C 2.134 176.839 174.700 0.009 0.000 1.039 32 T CA 1.121 63.225 62.100 0.008 0.000 1.142 32 T CB -0.343 68.530 68.868 0.008 0.000 0.868 32 T HN 0.400 nan 8.240 nan 0.000 0.435 33 M N 1.056 120.661 119.600 0.009 0.000 2.149 33 M HA -0.079 4.401 4.480 0.000 0.000 0.261 33 M C 2.101 178.407 176.300 0.010 0.000 1.064 33 M CA 1.770 57.077 55.300 0.010 0.000 1.102 33 M CB -0.861 31.745 32.600 0.010 0.000 1.369 33 M HN 0.217 nan 8.290 nan 0.000 0.408 34 I N 0.922 121.496 120.570 0.007 0.000 2.151 34 I HA -0.328 3.842 4.170 0.000 0.000 0.243 34 I C 2.757 178.878 176.117 0.005 0.000 1.080 34 I CA 1.936 63.238 61.300 0.004 0.000 1.339 34 I CB -0.475 37.526 38.000 0.001 0.000 1.039 34 I HN 0.435 nan 8.210 nan 0.000 0.409 35 Q N 1.309 121.113 119.800 0.007 0.000 2.084 35 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 35 Q C 2.050 178.060 176.000 0.016 0.000 0.978 35 Q CA 1.790 57.599 55.803 0.010 0.000 0.844 35 Q CB -0.117 28.626 28.738 0.009 0.000 0.898 35 Q HN 0.289 nan 8.270 nan 0.000 0.426 36 K N -0.300 120.109 120.400 0.016 0.000 2.020 36 K HA -0.153 4.167 4.320 0.000 0.000 0.212 36 K C 2.108 178.726 176.600 0.030 0.000 1.050 36 K CA 1.648 57.948 56.287 0.021 0.000 0.929 36 K CB -0.360 32.151 32.500 0.018 0.000 0.714 36 K HN 0.258 nan 8.250 nan 0.000 0.443 37 L N 0.701 121.940 121.223 0.027 0.000 2.079 37 L HA -0.221 4.119 4.340 0.000 0.000 0.210 37 L C 2.367 179.266 176.870 0.049 0.000 1.081 37 L CA 1.163 56.023 54.840 0.034 0.000 0.752 37 L CB -0.341 41.727 42.059 0.015 0.000 0.896 37 L HN 0.241 nan 8.230 nan 0.000 0.433 38 I N -0.438 120.151 120.570 0.031 0.000 2.233 38 I HA -0.239 3.931 4.170 0.000 0.000 0.243 38 I C 1.863 178.023 176.117 0.071 0.000 1.093 38 I CA 1.128 62.450 61.300 0.037 0.000 1.380 38 I CB -0.216 37.790 38.000 0.009 0.000 1.067 38 I HN 0.211 nan 8.210 nan 0.000 0.413 39 D N 0.290 120.720 120.400 0.050 0.000 2.224 39 D HA -0.179 4.461 4.640 0.000 0.000 0.205 39 D C 1.989 178.318 176.300 0.048 0.000 0.965 39 D CA 0.735 54.761 54.000 0.044 0.000 0.852 39 D CB -0.133 40.683 40.800 0.027 0.000 0.947 39 D HN 0.380 nan 8.370 nan 0.000 0.494 40 E N 0.180 120.415 120.200 0.058 0.000 2.158 40 E HA -0.146 4.204 4.350 0.000 0.000 0.191 40 E C 0.297 176.936 176.600 0.066 0.000 0.982 40 E CA 0.085 56.516 56.400 0.051 0.000 0.823 40 E CB 0.049 29.777 29.700 0.047 0.000 0.766 40 E HN 0.294 nan 8.360 nan 0.000 0.468 41 H N 1.677 120.751 119.070 0.007 0.000 2.897 41 H HA 0.033 4.590 4.556 0.000 0.000 0.347 41 H C -0.491 174.842 175.328 0.007 0.000 1.068 41 H CA 0.597 56.651 56.048 0.010 0.000 1.426 41 H CB 0.373 30.143 29.762 0.012 0.000 1.410 41 H HN 0.115 nan 8.280 nan 0.000 0.597 42 N N 5.182 123.583 118.700 -0.498 0.000 2.352 42 N HA 0.188 4.928 4.740 0.000 0.000 0.291 42 N C -2.752 172.508 175.510 -0.417 0.000 1.040 42 N CA -2.058 50.805 53.050 -0.312 0.000 0.864 42 N CB 2.129 40.521 38.487 -0.158 0.000 1.440 42 N HN 0.363 nan 8.380 nan 0.000 0.483 43 P HA 0.090 nan 4.420 nan 0.000 0.261 43 P C 0.713 177.985 177.300 -0.047 0.000 1.268 43 P CA 0.335 63.398 63.100 -0.062 0.000 0.833 43 P CB 0.397 32.134 31.700 0.061 0.000 1.231 44 E N 1.077 121.242 120.200 -0.058 0.000 2.153 44 E HA -0.108 4.242 4.350 0.000 0.000 0.194 44 E C -0.825 175.745 176.600 -0.050 0.000 0.988 44 E CA 0.925 57.302 56.400 -0.038 0.000 0.811 44 E CB -2.005 27.675 29.700 -0.032 0.000 0.746 44 E HN 0.253 nan 8.360 nan 0.000 0.466 45 P HA -0.096 nan 4.420 nan 0.000 0.217 45 P C 1.329 178.584 177.300 -0.075 0.000 1.151 45 P CA 1.011 64.060 63.100 -0.084 0.000 0.828 45 P CB 0.011 31.655 31.700 -0.093 0.000 0.788 46 L N -1.757 119.435 121.223 -0.052 0.000 2.313 46 L HA -0.001 4.339 4.340 0.000 0.000 0.214 46 L C 2.100 178.962 176.870 -0.014 0.000 1.119 46 L CA 0.838 55.660 54.840 -0.029 0.000 0.809 46 L CB -0.578 41.484 42.059 0.005 0.000 0.933 46 L HN -0.029 nan 8.230 nan 0.000 0.449 47 L N -0.772 120.448 121.223 -0.005 0.000 2.529 47 L HA -0.023 4.317 4.340 0.000 0.000 0.223 47 L C 2.304 179.193 176.870 0.032 0.000 1.113 47 L CA 0.053 54.904 54.840 0.018 0.000 0.861 47 L CB -0.155 41.918 42.059 0.023 0.000 1.012 47 L HN 0.100 nan 8.230 nan 0.000 0.461 48 K N 1.126 121.526 120.400 0.001 0.000 2.015 48 K HA -0.210 4.110 4.320 0.000 0.000 0.220 48 K C 2.008 178.622 176.600 0.023 0.000 1.055 48 K CA 2.080 58.365 56.287 -0.004 0.000 0.951 48 K CB -0.775 31.657 32.500 -0.114 0.000 0.725 48 K HN 0.278 nan 8.250 nan 0.000 0.449 49 G N -0.599 108.167 108.800 -0.057 0.000 2.432 49 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 49 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 49 G C 1.483 176.503 174.900 0.199 0.000 1.135 49 G CA 1.081 46.161 45.100 -0.034 0.000 0.767 49 G HN 0.222 nan 8.290 nan 0.000 0.550 50 V N 1.122 121.122 119.914 0.143 0.000 2.343 50 V HA -0.111 4.009 4.120 0.000 0.000 0.247 50 V C 3.430 179.647 176.094 0.205 0.000 1.051 50 V CA 2.593 64.983 62.300 0.149 0.000 1.036 50 V CB -1.098 30.762 31.823 0.062 0.000 0.654 50 V HN 0.539 nan 8.190 nan 0.000 0.451 51 R N -0.950 119.657 120.500 0.179 0.000 2.081 51 R HA -0.186 4.154 4.340 0.000 0.000 0.235 51 R C 2.075 178.472 176.300 0.162 0.000 1.131 51 R CA 2.033 58.222 56.100 0.148 0.000 0.960 51 R CB -1.582 28.790 30.300 0.120 0.000 0.856 51 R HN 0.632 nan 8.270 nan 0.000 0.436 52 Y N -0.960 119.396 120.300 0.094 0.000 2.293 52 Y HA -0.083 4.468 4.550 0.000 0.000 0.291 52 Y C 2.205 178.256 175.900 0.252 0.000 1.137 52 Y CA 1.163 59.336 58.100 0.122 0.000 1.202 52 Y CB -0.537 37.927 38.460 0.008 0.000 0.990 52 Y HN 0.474 nan 8.280 nan 0.000 0.537 53 Y N -0.653 119.868 120.300 0.368 0.000 2.403 53 Y HA -0.206 4.344 4.550 0.000 0.000 0.291 53 Y C 1.727 177.686 175.900 0.098 0.000 1.143 53 Y CA 1.134 59.385 58.100 0.252 0.000 1.257 53 Y CB 0.036 38.617 38.460 0.203 0.000 0.984 53 Y HN 0.000 nan 8.280 nan 0.000 0.550 54 M N -1.236 118.493 119.600 0.215 0.000 2.371 54 M HA 0.126 4.606 4.480 0.000 0.000 0.246 54 M C 0.360 176.652 176.300 -0.014 0.000 1.103 54 M CA 0.168 55.526 55.300 0.098 0.000 1.010 54 M CB -1.053 31.614 32.600 0.112 0.000 1.457 54 M HN 0.308 nan 8.290 nan 0.000 0.486 55 C N 3.291 122.562 119.300 -0.048 0.000 4.234 55 C HA -0.102 4.358 4.460 0.000 0.000 0.308 55 C C 0.210 175.117 174.990 -0.137 0.000 1.286 55 C CA 0.194 59.139 59.018 -0.121 0.000 2.102 55 C CB -2.593 25.067 27.740 -0.134 0.000 1.311 55 C HN 0.516 nan 8.230 nan 0.000 0.689 56 E N 0.422 120.522 120.200 -0.167 0.000 3.406 56 E HA 0.206 4.556 4.350 0.000 0.000 0.210 56 E C -0.170 176.229 176.600 -0.335 0.000 1.167 56 E CA -0.275 56.026 56.400 -0.164 0.000 1.132 56 E CB 0.586 30.244 29.700 -0.071 0.000 1.309 56 E HN 0.644 nan 8.360 nan 0.000 0.424 57 N N 1.181 119.604 118.700 -0.462 0.000 2.493 57 N HA 0.059 4.800 4.740 0.000 0.000 0.275 57 N C 0.749 176.096 175.510 -0.273 0.000 1.186 57 N CA -0.490 52.093 53.050 -0.779 0.000 0.978 57 N CB 0.753 38.820 38.487 -0.700 0.000 1.184 57 N HN 0.043 nan 8.380 nan 0.000 0.487 58 D N 0.336 120.689 120.400 -0.079 0.000 2.315 58 D HA -0.145 4.495 4.640 0.000 0.000 0.211 58 D C 1.459 177.774 176.300 0.026 0.000 0.977 58 D CA 0.546 54.576 54.000 0.051 0.000 0.894 58 D CB 0.037 40.925 40.800 0.146 0.000 0.910 58 D HN 0.509 nan 8.370 nan 0.000 0.490 59 I N 0.957 121.534 120.570 0.011 0.000 2.830 59 I HA -0.169 4.001 4.170 0.000 0.000 0.263 59 I C 1.262 177.379 176.117 -0.000 0.000 1.230 59 I CA 0.868 62.183 61.300 0.025 0.000 1.480 59 I CB 0.143 38.173 38.000 0.051 0.000 1.095 59 I HN -0.133 nan 8.210 nan 0.000 0.455 60 E N 1.043 121.226 120.200 -0.028 0.000 2.472 60 E HA -0.178 4.172 4.350 0.000 0.000 0.200 60 E C 1.463 178.056 176.600 -0.012 0.000 1.046 60 E CA 0.636 57.018 56.400 -0.029 0.000 0.871 60 E CB -0.045 29.626 29.700 -0.049 0.000 0.806 60 E HN 0.583 nan 8.360 nan 0.000 0.533 61 K N 0.786 121.186 120.400 -0.001 0.000 2.393 61 K HA 0.056 4.377 4.320 0.000 0.000 0.193 61 K C 0.944 177.551 176.600 0.011 0.000 1.026 61 K CA -0.142 56.149 56.287 0.006 0.000 1.064 61 K CB 0.380 32.888 32.500 0.012 0.000 0.833 61 K HN -0.096 nan 8.250 nan 0.000 0.521 62 K N 2.173 122.582 120.400 0.015 0.000 2.484 62 K HA -0.040 4.280 4.320 0.000 0.000 0.280 62 K C -0.542 176.067 176.600 0.014 0.000 1.013 62 K CA 0.499 56.798 56.287 0.020 0.000 1.029 62 K CB 0.476 32.992 32.500 0.027 0.000 0.902 62 K HN -0.115 nan 8.250 nan 0.000 0.481 63 R N 3.905 124.414 120.500 0.015 0.000 2.651 63 R HA 0.265 4.605 4.340 0.000 0.000 0.278 63 R C -0.858 175.453 176.300 0.018 0.000 1.010 63 R CA -0.875 55.232 56.100 0.013 0.000 0.896 63 R CB 1.652 31.956 30.300 0.006 0.000 1.211 63 R HN 0.688 nan 8.270 nan 0.000 0.456 64 R N 1.062 121.574 120.500 0.021 0.000 2.196 64 R HA 0.208 4.548 4.340 0.000 0.000 0.340 64 R C 0.701 177.027 176.300 0.044 0.000 1.043 64 R CA -0.138 55.980 56.100 0.030 0.000 0.883 64 R CB 1.027 31.342 30.300 0.025 0.000 1.078 64 R HN 0.691 nan 8.270 nan 0.000 0.462 65 T N 0.563 115.146 114.554 0.048 0.000 2.893 65 T HA 0.604 4.954 4.350 0.000 0.000 0.279 65 T C -0.494 174.300 174.700 0.157 0.000 0.991 65 T CA -0.500 61.629 62.100 0.049 0.000 0.950 65 T CB 1.124 69.945 68.868 -0.078 0.000 1.223 65 T HN 0.647 nan 8.240 nan 0.000 0.585 66 Y N -2.248 117.949 120.300 -0.173 0.000 2.852 66 Y HA 0.618 5.168 4.550 0.000 0.000 0.350 66 Y C -2.484 173.255 175.900 -0.269 0.000 1.272 66 Y CA -1.821 56.225 58.100 -0.091 0.000 1.086 66 Y CB 0.687 39.144 38.460 -0.005 0.000 1.408 66 Y HN 0.667 nan 8.280 nan 0.000 0.447 67 Y N 1.682 121.767 120.300 -0.357 0.000 2.377 67 Y HA 0.406 4.956 4.550 0.000 0.000 0.339 67 Y C 0.137 175.736 175.900 -0.500 0.000 1.011 67 Y CA -0.506 57.346 58.100 -0.415 0.000 1.093 67 Y CB 1.602 39.971 38.460 -0.151 0.000 1.201 67 Y HN 0.758 nan 8.280 nan 0.000 0.455 68 D N 0.784 120.995 120.400 -0.315 0.000 2.348 68 D HA 0.358 4.998 4.640 0.000 0.000 0.272 68 D C 1.256 177.549 176.300 -0.012 0.000 1.237 68 D CA 0.754 54.651 54.000 -0.172 0.000 1.042 68 D CB 0.693 41.406 40.800 -0.145 0.000 1.117 68 D HN 0.619 nan 8.370 nan 0.000 0.548 69 A N -0.076 122.750 122.820 0.009 0.000 1.837 69 A HA -0.025 4.295 4.320 0.000 0.000 0.216 69 A C 1.530 179.124 177.584 0.017 0.000 1.210 69 A CA 2.260 54.310 52.037 0.022 0.000 0.632 69 A CB -1.345 17.667 19.000 0.020 0.000 0.843 69 A HN 0.502 nan 8.150 nan 0.000 0.448 70 A N -1.001 121.825 122.820 0.011 0.000 3.117 70 A HA 0.469 4.789 4.320 0.000 0.000 0.255 70 A C 1.327 178.927 177.584 0.026 0.000 1.583 70 A CA 0.685 52.729 52.037 0.011 0.000 1.234 70 A CB -1.682 17.322 19.000 0.007 0.000 1.076 70 A HN 2.207 nan 8.150 nan 0.000 0.653 71 G N -0.234 108.597 108.800 0.052 0.000 2.283 71 G HA2 -0.310 3.650 3.960 0.000 0.000 0.280 71 G HA3 -0.310 3.650 3.960 0.000 0.000 0.280 71 G C 0.190 175.220 174.900 0.217 0.000 1.029 71 G CA 0.681 45.871 45.100 0.149 0.000 0.840 71 G HN 0.880 nan 8.290 nan 0.000 0.505 72 Q N -0.181 119.651 119.800 0.053 0.000 2.323 72 Q HA 0.415 4.755 4.340 0.000 0.000 0.257 72 Q C 0.706 176.557 176.000 -0.248 0.000 1.022 72 Q CA -0.371 55.400 55.803 -0.053 0.000 0.919 72 Q CB 0.353 29.047 28.738 -0.073 0.000 1.220 72 Q HN 0.551 nan 8.270 nan 0.000 0.427 73 Q N 3.964 123.568 119.800 -0.326 0.000 2.274 73 Q HA 0.256 4.596 4.340 0.000 0.000 0.280 73 Q C -1.429 174.332 176.000 -0.398 0.000 1.047 73 Q CA 0.296 55.712 55.803 -0.645 0.000 0.907 73 Q CB 0.469 28.901 28.738 -0.510 0.000 1.171 73 Q HN 0.679 nan 8.270 nan 0.000 0.381 74 L N 3.627 124.591 121.223 -0.431 0.000 2.434 74 L HA 0.466 4.806 4.340 0.000 0.000 0.260 74 L C -1.052 175.824 176.870 0.010 0.000 0.983 74 L CA -1.081 53.644 54.840 -0.192 0.000 0.820 74 L CB 2.338 44.268 42.059 -0.215 0.000 1.361 74 L HN 0.407 nan 8.230 nan 0.000 0.410 75 V N 2.639 122.586 119.914 0.055 0.000 2.637 75 V HA 0.130 4.250 4.120 0.000 0.000 0.296 75 V C -0.471 175.712 176.094 0.149 0.000 1.046 75 V CA -0.205 62.147 62.300 0.086 0.000 1.066 75 V CB 1.271 33.115 31.823 0.035 0.000 0.968 75 V HN 0.726 nan 8.190 nan 0.000 0.483 76 D N 3.216 123.669 120.400 0.088 0.000 2.303 76 D HA 0.274 4.914 4.640 0.000 0.000 0.236 76 D C 0.629 176.896 176.300 -0.054 0.000 1.068 76 D CA 0.113 54.081 54.000 -0.053 0.000 0.830 76 D CB 1.632 42.231 40.800 -0.335 0.000 1.109 76 D HN 0.547 nan 8.370 nan 0.000 0.496 77 D N 2.023 122.394 120.400 -0.048 0.000 2.263 77 D HA -0.168 4.472 4.640 0.000 0.000 0.208 77 D C 1.627 177.899 176.300 -0.046 0.000 0.971 77 D CA 1.719 55.698 54.000 -0.034 0.000 0.867 77 D CB -0.479 40.306 40.800 -0.024 0.000 0.929 77 D HN 0.529 nan 8.370 nan 0.000 0.492 78 T N -0.011 114.496 114.554 -0.079 0.000 2.665 78 T HA -0.059 4.291 4.350 0.000 0.000 0.268 78 T C 1.052 175.724 174.700 -0.047 0.000 1.035 78 T CA 1.350 63.405 62.100 -0.075 0.000 1.151 78 T CB -0.112 68.685 68.868 -0.118 0.000 0.862 78 T HN 0.489 nan 8.240 nan 0.000 0.438 79 K N 1.561 121.935 120.400 -0.043 0.000 2.118 79 K HA 0.399 4.719 4.320 0.000 0.000 0.254 79 K C -0.370 176.226 176.600 -0.006 0.000 0.961 79 K CA -0.457 55.818 56.287 -0.019 0.000 0.876 79 K CB 1.354 33.845 32.500 -0.015 0.000 1.077 79 K HN 0.043 nan 8.250 nan 0.000 0.440 80 T N 1.162 115.720 114.554 0.005 0.000 2.884 80 T HA 0.054 4.404 4.350 0.000 0.000 0.298 80 T C 0.143 174.851 174.700 0.014 0.000 0.998 80 T CA -0.498 61.607 62.100 0.009 0.000 1.124 80 T CB 0.275 69.153 68.868 0.017 0.000 0.931 80 T HN 0.457 nan 8.240 nan 0.000 0.531 81 N N 3.195 121.901 118.700 0.010 0.000 3.091 81 N HA 0.041 4.781 4.740 0.000 0.000 0.255 81 N C -0.331 175.185 175.510 0.011 0.000 1.204 81 N CA -0.423 52.635 53.050 0.012 0.000 0.990 81 N CB 0.053 38.545 38.487 0.009 0.000 1.260 81 N HN 0.578 nan 8.380 nan 0.000 0.502 82 N N 2.125 120.835 118.700 0.017 0.000 2.475 82 N HA 0.019 4.759 4.740 0.000 0.000 0.267 82 N C -0.813 174.705 175.510 0.014 0.000 1.169 82 N CA 0.143 53.200 53.050 0.012 0.000 0.947 82 N CB 0.461 38.960 38.487 0.021 0.000 1.061 82 N HN 0.475 nan 8.380 nan 0.000 0.466 83 R N 2.246 122.745 120.500 -0.001 0.000 2.472 83 R HA 0.262 4.602 4.340 0.000 0.000 0.294 83 R C -1.321 174.964 176.300 -0.024 0.000 1.243 83 R CA -0.657 55.443 56.100 0.001 0.000 1.023 83 R CB -0.121 30.179 30.300 -0.000 0.000 1.157 83 R HN 0.251 nan 8.270 nan 0.000 0.530 84 T N 2.332 116.875 114.554 -0.018 0.000 2.743 84 T HA 0.245 4.595 4.350 0.000 0.000 0.293 84 T C 0.147 174.795 174.700 -0.086 0.000 0.945 84 T CA -0.334 61.712 62.100 -0.089 0.000 1.030 84 T CB 1.047 69.860 68.868 -0.091 0.000 0.912 84 T HN 0.621 nan 8.240 nan 0.000 0.483 85 S N 3.415 119.019 115.700 -0.160 0.000 2.449 85 S HA 0.434 4.904 4.470 0.000 0.000 0.310 85 S C -0.596 173.876 174.600 -0.214 0.000 1.096 85 S CA -1.029 57.104 58.200 -0.112 0.000 1.095 85 S CB 0.693 63.809 63.200 -0.139 0.000 1.007 85 S HN 0.662 nan 8.310 nan 0.000 0.474 86 H N 1.894 120.945 119.070 -0.033 0.000 2.502 86 H HA 0.406 4.962 4.556 0.000 0.000 0.327 86 H C 0.663 175.863 175.328 -0.213 0.000 1.099 86 H CA -0.235 55.720 56.048 -0.156 0.000 1.323 86 H CB 1.738 31.413 29.762 -0.146 0.000 1.450 86 H HN 0.901 nan 8.280 nan 0.000 0.502 87 A N 3.333 125.984 122.820 -0.282 0.000 2.281 87 A HA -0.034 4.286 4.320 0.000 0.000 0.231 87 A C 1.379 178.772 177.584 -0.317 0.000 1.317 87 A CA -0.325 51.544 52.037 -0.281 0.000 0.959 87 A CB -0.820 17.982 19.000 -0.329 0.000 0.900 87 A HN 0.825 nan 8.150 nan 0.000 0.497 88 W N -1.578 119.576 121.300 -0.245 0.000 2.358 88 W HA -0.194 4.466 4.660 0.000 0.000 0.303 88 W C 2.236 178.350 176.519 -0.675 0.000 1.208 88 W CA 1.505 58.514 57.345 -0.560 0.000 1.274 88 W CB -0.143 29.066 29.460 -0.419 0.000 1.138 88 W HN 0.760 nan 8.180 nan 0.000 0.515 89 H N 0.690 119.789 119.070 0.048 0.000 2.395 89 H HA -0.109 4.447 4.556 0.000 0.000 0.299 89 H C 2.126 177.499 175.328 0.074 0.000 1.070 89 H CA 2.156 58.344 56.048 0.234 0.000 1.356 89 H CB -0.189 29.837 29.762 0.440 0.000 1.401 89 H HN 0.014 nan 8.280 nan 0.000 0.524 90 K N -0.127 120.139 120.400 -0.223 0.000 2.097 90 K HA -0.137 4.183 4.320 0.000 0.000 0.206 90 K C 2.138 178.490 176.600 -0.414 0.000 1.049 90 K CA 1.373 57.307 56.287 -0.589 0.000 0.933 90 K CB -0.269 31.726 32.500 -0.842 0.000 0.717 90 K HN 0.321 nan 8.250 nan 0.000 0.442 91 L N 0.527 121.509 121.223 -0.402 0.000 2.012 91 L HA -0.143 4.197 4.340 0.000 0.000 0.210 91 L C 1.947 178.704 176.870 -0.188 0.000 1.073 91 L CA 1.645 56.279 54.840 -0.344 0.000 0.748 91 L CB -0.399 41.372 42.059 -0.479 0.000 0.891 91 L HN 0.145 nan 8.230 nan 0.000 0.431 92 F N -1.476 118.413 119.950 -0.101 0.000 2.146 92 F HA -0.121 4.406 4.527 0.000 0.000 0.298 92 F C 2.388 178.156 175.800 -0.054 0.000 1.096 92 F CA 1.104 59.042 58.000 -0.103 0.000 1.275 92 F CB -1.410 37.498 39.000 -0.153 0.000 1.008 92 F HN -0.129 nan 8.300 nan 0.000 0.480 93 V N 0.170 120.139 119.914 0.092 0.000 2.237 93 V HA -0.278 3.842 4.120 0.000 0.000 0.245 93 V C 2.119 178.289 176.094 0.127 0.000 1.046 93 V CA 2.138 64.495 62.300 0.094 0.000 1.007 93 V CB -0.628 31.248 31.823 0.088 0.000 0.638 93 V HN 0.153 nan 8.190 nan 0.000 0.445 94 D N -0.581 119.894 120.400 0.125 0.000 2.172 94 D HA -0.247 4.393 4.640 0.000 0.000 0.196 94 D C 2.182 178.541 176.300 0.099 0.000 0.999 94 D CA 1.613 55.678 54.000 0.108 0.000 0.856 94 D CB -0.176 40.653 40.800 0.048 0.000 0.934 94 D HN 0.542 nan 8.370 nan 0.000 0.453 95 Q N 0.008 119.867 119.800 0.098 0.000 2.137 95 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 95 Q C 2.053 178.129 176.000 0.127 0.000 0.960 95 Q CA 1.074 56.940 55.803 0.106 0.000 0.847 95 Q CB 0.163 28.962 28.738 0.101 0.000 0.915 95 Q HN 0.152 nan 8.270 nan 0.000 0.448 96 K N -0.473 120.000 120.400 0.123 0.000 2.001 96 K HA -0.097 4.223 4.320 0.000 0.000 0.208 96 K C 1.947 178.643 176.600 0.160 0.000 1.048 96 K CA 1.855 58.226 56.287 0.139 0.000 0.932 96 K CB -0.210 32.356 32.500 0.110 0.000 0.715 96 K HN 0.060 nan 8.250 nan 0.000 0.437 97 T N 0.939 115.564 114.554 0.119 0.000 2.624 97 T HA -0.253 4.097 4.350 0.000 0.000 0.268 97 T C 1.855 176.620 174.700 0.108 0.000 1.041 97 T CA 2.043 64.197 62.100 0.090 0.000 1.159 97 T CB -0.397 68.513 68.868 0.070 0.000 0.863 97 T HN 0.391 nan 8.240 nan 0.000 0.434 98 Q N -0.387 119.490 119.800 0.129 0.000 2.224 98 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 98 Q C 1.893 178.002 176.000 0.182 0.000 0.970 98 Q CA 1.255 57.137 55.803 0.132 0.000 0.865 98 Q CB -0.501 28.314 28.738 0.128 0.000 0.922 98 Q HN 0.659 nan 8.270 nan 0.000 0.445 99 Y N -0.149 120.196 120.300 0.075 0.000 2.163 99 Y HA -0.101 4.449 4.550 0.000 0.000 0.288 99 Y C 1.507 177.452 175.900 0.075 0.000 1.136 99 Y CA 1.600 59.749 58.100 0.082 0.000 1.147 99 Y CB -0.037 38.483 38.460 0.100 0.000 0.987 99 Y HN 0.152 nan 8.280 nan 0.000 0.509 100 L N -1.839 119.456 121.223 0.119 0.000 2.068 100 L HA -0.098 4.242 4.340 0.000 0.000 0.204 100 L C 1.774 178.728 176.870 0.140 0.000 1.076 100 L CA 0.971 55.854 54.840 0.071 0.000 0.753 100 L CB -0.343 41.762 42.059 0.078 0.000 0.910 100 L HN -0.024 nan 8.230 nan 0.000 0.439 101 V N -1.137 118.838 119.914 0.102 0.000 3.604 101 V HA 0.191 4.311 4.120 0.000 0.000 0.277 101 V C 2.182 178.294 176.094 0.029 0.000 1.399 101 V CA 0.724 63.066 62.300 0.070 0.000 1.034 101 V CB 0.388 32.232 31.823 0.035 0.000 0.824 101 V HN 0.407 nan 8.190 nan 0.000 0.439 102 G N 0.464 109.290 108.800 0.043 0.000 2.469 102 G HA2 -0.171 3.789 3.960 0.000 0.000 0.219 102 G HA3 -0.171 3.789 3.960 0.000 0.000 0.219 102 G C 0.684 175.595 174.900 0.019 0.000 1.150 102 G CA 0.668 45.791 45.100 0.038 0.000 0.763 102 G HN 0.454 nan 8.290 nan 0.000 0.561 103 E N 1.340 121.543 120.200 0.005 0.000 2.229 103 E HA 0.293 4.643 4.350 0.000 0.000 0.283 103 E C -2.282 174.300 176.600 -0.029 0.000 1.030 103 E CA -2.381 54.011 56.400 -0.013 0.000 0.836 103 E CB 1.209 30.891 29.700 -0.030 0.000 1.068 103 E HN 0.077 nan 8.360 nan 0.000 0.401 104 P HA -0.049 nan 4.420 nan 0.000 0.266 104 P C -0.401 176.832 177.300 -0.113 0.000 1.195 104 P CA -0.041 63.048 63.100 -0.018 0.000 0.768 104 P CB 0.445 32.167 31.700 0.037 0.000 0.838 105 V N 3.638 123.441 119.914 -0.184 0.000 2.572 105 V HA 0.091 4.211 4.120 0.000 0.000 0.291 105 V C 0.772 176.481 176.094 -0.641 0.000 1.039 105 V CA 0.367 62.356 62.300 -0.517 0.000 1.055 105 V CB 0.093 31.519 31.823 -0.661 0.000 0.969 105 V HN 0.553 nan 8.190 nan 0.000 0.482 106 T N 5.424 119.575 114.554 -0.673 0.000 2.928 106 T HA 0.712 5.062 4.350 0.000 0.000 0.284 106 T C -0.633 173.576 174.700 -0.818 0.000 1.008 106 T CA -0.048 61.733 62.100 -0.532 0.000 1.057 106 T CB 0.855 69.582 68.868 -0.235 0.000 1.018 106 T HN 0.350 nan 8.240 nan 0.000 0.493 107 F N 0.627 120.526 119.950 -0.085 0.000 2.551 107 F HA 0.606 5.133 4.527 0.000 0.000 0.316 107 F C 0.392 176.140 175.800 -0.086 0.000 1.089 107 F CA -0.847 57.087 58.000 -0.109 0.000 0.915 107 F CB 2.396 41.290 39.000 -0.176 0.000 1.186 107 F HN 0.409 nan 8.300 nan 0.000 0.456 108 T N 0.814 115.422 114.554 0.091 0.000 2.952 108 T HA 0.688 5.038 4.350 0.000 0.000 0.305 108 T C -0.935 173.781 174.700 0.027 0.000 1.064 108 T CA -0.992 61.133 62.100 0.040 0.000 1.008 108 T CB 1.783 70.661 68.868 0.017 0.000 1.078 108 T HN 0.745 nan 8.240 nan 0.000 0.459 109 S N 0.802 116.508 115.700 0.010 0.000 2.596 109 S HA 0.536 5.006 4.470 0.000 0.000 0.270 109 S C -0.629 173.975 174.600 0.006 0.000 1.155 109 S CA -0.793 57.410 58.200 0.005 0.000 0.827 109 S CB 1.683 64.872 63.200 -0.018 0.000 1.130 109 S HN 0.419 nan 8.310 nan 0.000 0.467 110 D N 0.851 121.260 120.400 0.015 0.000 2.271 110 D HA 0.118 4.758 4.640 0.000 0.000 0.206 110 D C 0.313 176.625 176.300 0.020 0.000 0.967 110 D CA 0.546 54.557 54.000 0.018 0.000 0.867 110 D CB -0.103 40.711 40.800 0.023 0.000 0.960 110 D HN 0.522 nan 8.370 nan 0.000 0.509 111 N N 1.234 119.949 118.700 0.024 0.000 2.434 111 N HA -0.027 4.714 4.740 0.000 0.000 0.273 111 N C 0.672 176.180 175.510 -0.002 0.000 1.210 111 N CA 0.132 53.204 53.050 0.036 0.000 0.992 111 N CB 0.523 39.049 38.487 0.066 0.000 1.355 111 N HN -0.196 nan 8.380 nan 0.000 0.495 112 K N 0.947 121.352 120.400 0.009 0.000 2.148 112 K HA 0.013 4.333 4.320 0.000 0.000 0.204 112 K C 1.494 178.079 176.600 -0.026 0.000 1.050 112 K CA 1.199 57.479 56.287 -0.011 0.000 0.942 112 K CB -0.074 32.424 32.500 -0.003 0.000 0.724 112 K HN 0.475 nan 8.250 nan 0.000 0.446 113 T N 1.071 115.631 114.554 0.011 0.000 2.777 113 T HA -0.127 4.223 4.350 0.000 0.000 0.266 113 T C 1.650 176.334 174.700 -0.027 0.000 1.040 113 T CA 1.144 63.266 62.100 0.036 0.000 1.141 113 T CB -0.260 68.719 68.868 0.184 0.000 0.868 113 T HN 0.108 nan 8.240 nan 0.000 0.444 114 L N 0.978 122.054 121.223 -0.245 0.000 2.017 114 L HA 0.056 4.396 4.340 0.000 0.000 0.208 114 L C 2.217 178.956 176.870 -0.218 0.000 1.073 114 L CA 1.445 55.969 54.840 -0.526 0.000 0.745 114 L CB -0.846 40.782 42.059 -0.719 0.000 0.894 114 L HN 0.129 nan 8.230 nan 0.000 0.432 115 L N -0.145 120.987 121.223 -0.152 0.000 2.042 115 L HA -0.242 4.098 4.340 0.000 0.000 0.210 115 L C 2.416 179.230 176.870 -0.093 0.000 1.076 115 L CA 1.911 56.684 54.840 -0.111 0.000 0.749 115 L CB -0.617 41.404 42.059 -0.064 0.000 0.893 115 L HN 0.424 nan 8.230 nan 0.000 0.432 116 E N -1.690 118.454 120.200 -0.093 0.000 2.031 116 E HA -0.265 4.086 4.350 0.000 0.000 0.193 116 E C 2.161 178.699 176.600 -0.102 0.000 0.994 116 E CA 1.845 58.172 56.400 -0.122 0.000 0.800 116 E CB -0.360 29.222 29.700 -0.197 0.000 0.752 116 E HN 0.574 nan 8.360 nan 0.000 0.447 117 Y N 0.219 120.494 120.300 -0.041 0.000 2.274 117 Y HA -0.222 4.329 4.550 0.000 0.000 0.290 117 Y C 2.318 178.254 175.900 0.060 0.000 1.145 117 Y CA 0.533 58.672 58.100 0.065 0.000 1.203 117 Y CB 0.060 38.573 38.460 0.088 0.000 0.984 117 Y HN -0.078 nan 8.280 nan 0.000 0.533 118 V N 0.345 120.291 119.914 0.054 0.000 2.270 118 V HA -0.312 3.808 4.120 0.000 0.000 0.245 118 V C 1.975 177.888 176.094 -0.300 0.000 1.043 118 V CA 1.976 64.115 62.300 -0.267 0.000 1.014 118 V CB -0.576 30.944 31.823 -0.504 0.000 0.645 118 V HN 0.489 nan 8.190 nan 0.000 0.447 119 N N 0.103 118.692 118.700 -0.185 0.000 2.104 119 N HA -0.235 4.505 4.740 0.000 0.000 0.190 119 N C 1.930 177.409 175.510 -0.051 0.000 1.024 119 N CA 1.807 54.800 53.050 -0.095 0.000 0.853 119 N CB -0.234 38.233 38.487 -0.034 0.000 1.008 119 N HN 0.656 nan 8.380 nan 0.000 0.424 120 E N 1.347 121.531 120.200 -0.028 0.000 2.097 120 E HA -0.175 4.175 4.350 0.000 0.000 0.196 120 E C 1.940 178.559 176.600 0.031 0.000 1.000 120 E CA 0.995 57.407 56.400 0.020 0.000 0.804 120 E CB -0.341 29.393 29.700 0.058 0.000 0.740 120 E HN 0.327 nan 8.360 nan 0.000 0.454 121 L N -0.508 120.694 121.223 -0.035 0.000 2.162 121 L HA 0.308 4.648 4.340 0.000 0.000 0.205 121 L C 0.766 177.579 176.870 -0.095 0.000 1.086 121 L CA 1.529 56.327 54.840 -0.070 0.000 0.778 121 L CB -0.044 41.799 42.059 -0.361 0.000 0.928 121 L HN 0.114 nan 8.230 nan 0.000 0.446 122 A N -0.884 121.796 122.820 -0.233 0.000 3.030 122 A HA 0.541 4.861 4.320 0.000 0.000 0.335 122 A C -0.418 177.167 177.584 0.001 0.000 1.089 122 A CA -0.176 51.636 52.037 -0.375 0.000 0.807 122 A CB -0.040 18.239 19.000 -1.201 0.000 1.099 122 A HN 0.335 nan 8.150 nan 0.000 0.474 123 D N -0.391 120.102 120.400 0.156 0.000 2.557 123 D HA 0.092 4.732 4.640 0.000 0.000 0.317 123 D C 0.406 176.814 176.300 0.181 0.000 1.403 123 D CA 0.350 54.473 54.000 0.205 0.000 0.886 123 D CB 0.749 41.633 40.800 0.139 0.000 1.363 123 D HN 0.414 nan 8.370 nan 0.000 0.458 124 D N -0.925 119.590 120.400 0.192 0.000 2.971 124 D HA -0.013 4.627 4.640 0.000 0.000 0.221 124 D C 0.697 177.088 176.300 0.151 0.000 1.406 124 D CA 0.057 54.143 54.000 0.144 0.000 1.328 124 D CB 0.673 41.533 40.800 0.100 0.000 1.369 124 D HN -0.084 nan 8.370 nan 0.000 0.364 125 D N 0.480 120.981 120.400 0.168 0.000 2.224 125 D HA -0.070 4.570 4.640 0.000 0.000 0.205 125 D C 1.804 178.236 176.300 0.221 0.000 0.965 125 D CA 0.301 54.392 54.000 0.151 0.000 0.852 125 D CB 0.008 40.876 40.800 0.115 0.000 0.947 125 D HN 0.194 nan 8.370 nan 0.000 0.494 126 F N 2.482 122.514 119.950 0.137 0.000 2.113 126 F HA -0.181 4.346 4.527 0.000 0.000 0.297 126 F C 1.666 177.507 175.800 0.069 0.000 1.103 126 F CA 1.340 59.400 58.000 0.100 0.000 1.248 126 F CB -0.050 38.977 39.000 0.045 0.000 0.999 126 F HN -0.219 nan 8.300 nan 0.000 0.475 127 D N 0.676 121.125 120.400 0.082 0.000 2.106 127 D HA -0.222 4.418 4.640 0.000 0.000 0.191 127 D C 1.817 178.072 176.300 -0.074 0.000 0.997 127 D CA 1.853 55.834 54.000 -0.031 0.000 0.834 127 D CB -0.859 39.985 40.800 0.073 0.000 0.956 127 D HN 0.373 nan 8.370 nan 0.000 0.448 128 D N 0.264 120.660 120.400 -0.006 0.000 2.178 128 D HA -0.106 4.534 4.640 0.000 0.000 0.201 128 D C 2.120 178.411 176.300 -0.015 0.000 0.980 128 D CA 0.394 54.393 54.000 -0.002 0.000 0.842 128 D CB -0.029 40.786 40.800 0.025 0.000 0.948 128 D HN 0.238 nan 8.370 nan 0.000 0.472 129 I N 0.460 121.018 120.570 -0.021 0.000 2.333 129 I HA -0.109 4.061 4.170 0.000 0.000 0.246 129 I C 2.381 178.504 176.117 0.011 0.000 1.106 129 I CA 0.324 61.636 61.300 0.020 0.000 1.411 129 I CB -0.928 37.107 38.000 0.058 0.000 1.082 129 I HN 0.009 nan 8.210 nan 0.000 0.420 130 L N 1.573 122.696 121.223 -0.166 0.000 2.042 130 L HA -0.205 4.135 4.340 0.000 0.000 0.210 130 L C 2.231 178.980 176.870 -0.202 0.000 1.076 130 L CA 1.841 56.518 54.840 -0.271 0.000 0.749 130 L CB -0.983 40.760 42.059 -0.526 0.000 0.893 130 L HN 0.238 nan 8.230 nan 0.000 0.432 131 N N -0.223 118.399 118.700 -0.129 0.000 2.061 131 N HA -0.216 4.524 4.740 0.000 0.000 0.193 131 N C 1.638 177.106 175.510 -0.070 0.000 1.030 131 N CA 1.687 54.694 53.050 -0.073 0.000 0.856 131 N CB -0.118 38.349 38.487 -0.033 0.000 1.023 131 N HN 0.466 nan 8.380 nan 0.000 0.424 132 E N -0.033 120.134 120.200 -0.055 0.000 2.268 132 E HA -0.047 4.303 4.350 0.000 0.000 0.195 132 E C 1.611 178.162 176.600 -0.082 0.000 0.995 132 E CA 0.679 57.049 56.400 -0.050 0.000 0.836 132 E CB -0.171 29.524 29.700 -0.010 0.000 0.763 132 E HN 0.431 nan 8.360 nan 0.000 0.491 133 T N 0.494 114.967 114.554 -0.135 0.000 2.894 133 T HA -0.031 4.319 4.350 0.000 0.000 0.258 133 T C 2.206 176.745 174.700 -0.268 0.000 1.043 133 T CA 0.685 62.628 62.100 -0.261 0.000 1.141 133 T CB -0.077 68.426 68.868 -0.608 0.000 0.873 133 T HN -0.040 nan 8.240 nan 0.000 0.449 134 V N 2.387 122.161 119.914 -0.232 0.000 2.261 134 V HA -0.202 3.918 4.120 0.000 0.000 0.246 134 V C 2.587 178.627 176.094 -0.090 0.000 1.047 134 V CA 1.798 64.010 62.300 -0.147 0.000 1.015 134 V CB -0.648 31.121 31.823 -0.090 0.000 0.642 134 V HN 0.466 nan 8.190 nan 0.000 0.446 135 K N 0.453 120.804 120.400 -0.083 0.000 2.074 135 K HA -0.279 4.041 4.320 0.000 0.000 0.209 135 K C 1.907 178.424 176.600 -0.139 0.000 1.048 135 K CA 2.386 58.616 56.287 -0.094 0.000 0.926 135 K CB -0.416 32.010 32.500 -0.123 0.000 0.713 135 K HN 0.603 nan 8.250 nan 0.000 0.444 136 N N 0.617 119.234 118.700 -0.138 0.000 2.142 136 N HA -0.146 4.594 4.740 0.000 0.000 0.186 136 N C 2.078 177.537 175.510 -0.086 0.000 1.023 136 N CA 1.641 54.620 53.050 -0.119 0.000 0.852 136 N CB -0.155 38.274 38.487 -0.097 0.000 0.998 136 N HN 0.431 nan 8.380 nan 0.000 0.424 137 M N 0.025 119.568 119.600 -0.095 0.000 2.296 137 M HA 0.038 4.518 4.480 0.000 0.000 0.265 137 M C 1.651 177.935 176.300 -0.026 0.000 1.064 137 M CA 1.404 56.658 55.300 -0.077 0.000 1.109 137 M CB -0.022 32.524 32.600 -0.090 0.000 1.396 137 M HN -0.147 nan 8.290 nan 0.000 0.430 138 S N 1.318 117.018 115.700 0.000 0.000 2.387 138 S HA -0.029 4.441 4.470 0.000 0.000 0.226 138 S C 1.455 176.131 174.600 0.128 0.000 1.026 138 S CA 1.681 59.925 58.200 0.073 0.000 0.972 138 S CB -0.533 62.720 63.200 0.089 0.000 0.814 138 S HN 0.663 nan 8.310 nan 0.000 0.477 139 N N 0.751 119.507 118.700 0.093 0.000 2.173 139 N HA 0.034 4.774 4.740 0.000 0.000 0.184 139 N C 1.710 177.243 175.510 0.038 0.000 1.025 139 N CA 0.791 53.925 53.050 0.141 0.000 0.852 139 N CB 0.073 38.596 38.487 0.061 0.000 0.998 139 N HN 0.282 nan 8.380 nan 0.000 0.427 140 K N -0.842 119.554 120.400 -0.006 0.000 2.284 140 K HA 0.197 4.517 4.320 0.000 0.000 0.198 140 K C 1.039 177.610 176.600 -0.048 0.000 1.048 140 K CA 0.755 57.025 56.287 -0.029 0.000 0.987 140 K CB 0.649 33.130 32.500 -0.032 0.000 0.800 140 K HN 0.264 nan 8.250 nan 0.000 0.486 141 G N 1.625 110.397 108.800 -0.046 0.000 2.232 141 G HA2 -0.235 3.725 3.960 0.000 0.000 0.226 141 G HA3 -0.235 3.725 3.960 0.000 0.000 0.226 141 G C 0.049 174.903 174.900 -0.076 0.000 0.996 141 G CA 0.004 45.073 45.100 -0.052 0.000 0.626 141 G HN 0.296 nan 8.290 nan 0.000 0.509 142 I N -0.047 120.451 120.570 -0.120 0.000 2.752 142 I HA 0.578 4.748 4.170 0.000 0.000 0.290 142 I C -2.117 173.831 176.117 -0.281 0.000 1.507 142 I CA -0.801 60.361 61.300 -0.230 0.000 1.038 142 I CB 2.069 39.876 38.000 -0.323 0.000 1.390 142 I HN 0.034 nan 8.210 nan 0.000 0.435 143 E N 5.780 125.807 120.200 -0.287 0.000 2.241 143 E HA 0.444 4.794 4.350 0.000 0.000 0.263 143 E C -2.069 174.433 176.600 -0.164 0.000 0.882 143 E CA -0.290 55.992 56.400 -0.198 0.000 0.769 143 E CB 1.097 30.724 29.700 -0.123 0.000 1.185 143 E HN 0.401 nan 8.360 nan 0.000 0.415 144 Y N 3.046 123.428 120.300 0.136 0.000 2.352 144 Y HA 0.591 5.141 4.550 0.000 0.000 0.326 144 Y C -0.186 175.929 175.900 0.359 0.000 1.166 144 Y CA -0.711 57.496 58.100 0.179 0.000 1.182 144 Y CB 0.996 39.565 38.460 0.181 0.000 1.216 144 Y HN 0.516 nan 8.280 nan 0.000 0.474 145 W N 3.041 124.580 121.300 0.399 0.000 3.138 145 W HA 0.400 5.060 4.660 0.000 0.000 0.331 145 W C -2.031 174.596 176.519 0.179 0.000 1.166 145 W CA -1.738 55.804 57.345 0.328 0.000 1.212 145 W CB 0.188 29.832 29.460 0.306 0.000 1.399 145 W HN 0.571 nan 8.180 nan 0.000 0.514 146 H N 5.025 124.202 119.070 0.178 0.000 2.476 146 H HA 0.462 5.018 4.556 0.000 0.000 0.328 146 H C -2.447 172.860 175.328 -0.036 0.000 1.073 146 H CA -2.176 53.762 56.048 -0.184 0.000 1.229 146 H CB 2.359 31.585 29.762 -0.894 0.000 1.432 146 H HN 0.191 nan 8.280 nan 0.000 0.477 147 P HA 0.209 nan 4.420 nan 0.000 0.290 147 P C -1.244 175.826 177.300 -0.382 0.000 1.276 147 P CA -0.221 62.651 63.100 -0.380 0.000 0.808 147 P CB 0.595 32.156 31.700 -0.231 0.000 0.966 148 F N 0.770 120.499 119.950 -0.368 0.000 2.678 148 F HA 0.527 5.054 4.527 0.000 0.000 0.308 148 F C -1.430 174.368 175.800 -0.003 0.000 1.118 148 F CA -1.665 56.359 58.000 0.040 0.000 0.959 148 F CB 1.076 40.154 39.000 0.130 0.000 1.305 148 F HN 0.177 nan 8.300 nan 0.000 0.443 149 V N 2.366 122.296 119.914 0.028 0.000 2.530 149 V HA 0.498 4.618 4.120 0.000 0.000 0.282 149 V C 0.166 176.099 176.094 -0.269 0.000 1.048 149 V CA 0.955 63.190 62.300 -0.109 0.000 0.997 149 V CB 0.567 32.460 31.823 0.116 0.000 0.987 149 V HN 1.142 nan 8.190 nan 0.000 0.477 150 D N 3.583 123.782 120.400 -0.334 0.000 2.360 150 D HA 0.449 5.089 4.640 0.000 0.000 0.242 150 D C 1.189 177.452 176.300 -0.063 0.000 1.184 150 D CA 0.348 54.192 54.000 -0.259 0.000 0.930 150 D CB 0.508 41.171 40.800 -0.227 0.000 1.161 150 D HN 1.143 nan 8.370 nan 0.000 0.447 151 E N -1.324 118.867 120.200 -0.014 0.000 2.204 151 E HA 0.117 4.467 4.350 0.000 0.000 0.195 151 E C 2.015 178.624 176.600 0.016 0.000 0.990 151 E CA 1.858 58.272 56.400 0.022 0.000 0.821 151 E CB -1.074 28.649 29.700 0.038 0.000 0.750 151 E HN 0.914 nan 8.360 nan 0.000 0.477 152 E N -0.723 119.479 120.200 0.004 0.000 2.489 152 E HA 0.391 4.741 4.350 0.000 0.000 0.193 152 E C 1.834 178.453 176.600 0.032 0.000 1.057 152 E CA 0.984 57.393 56.400 0.016 0.000 0.866 152 E CB -0.779 28.929 29.700 0.013 0.000 0.916 152 E HN 1.492 nan 8.360 nan 0.000 0.500 153 G N 0.024 108.845 108.800 0.034 0.000 2.157 153 G HA2 -0.208 3.752 3.960 0.000 0.000 0.248 153 G HA3 -0.208 3.752 3.960 0.000 0.000 0.248 153 G C 0.255 175.248 174.900 0.156 0.000 0.979 153 G CA 0.353 45.500 45.100 0.079 0.000 0.650 153 G HN 0.415 nan 8.290 nan 0.000 0.529 154 E N -0.789 119.468 120.200 0.094 0.000 2.280 154 E HA 0.577 4.927 4.350 0.000 0.000 0.264 154 E C -0.148 176.420 176.600 -0.052 0.000 1.064 154 E CA -1.030 55.442 56.400 0.120 0.000 0.900 154 E CB 0.872 30.619 29.700 0.078 0.000 1.123 154 E HN 0.134 nan 8.360 nan 0.000 0.418 155 F N 1.707 121.426 119.950 -0.386 0.000 2.456 155 F HA 0.165 4.693 4.527 0.000 0.000 0.358 155 F C 0.155 175.796 175.800 -0.264 0.000 1.095 155 F CA 0.357 58.013 58.000 -0.574 0.000 1.216 155 F CB 0.552 39.046 39.000 -0.842 0.000 1.125 155 F HN 0.126 nan 8.300 nan 0.000 0.549 156 D N 3.941 123.752 120.400 -0.981 0.000 2.596 156 D HA 0.332 4.972 4.640 0.000 0.000 0.234 156 D C -1.732 174.224 176.300 -0.574 0.000 1.181 156 D CA -0.191 53.361 54.000 -0.747 0.000 0.856 156 D CB 1.840 42.118 40.800 -0.869 0.000 1.498 156 D HN 0.427 nan 8.370 nan 0.000 0.446 157 Y N -0.846 119.323 120.300 -0.219 0.000 2.457 157 Y HA 0.736 5.286 4.550 0.000 0.000 0.343 157 Y C -1.517 174.400 175.900 0.029 0.000 0.994 157 Y CA -1.024 57.019 58.100 -0.094 0.000 1.031 157 Y CB 1.274 39.577 38.460 -0.262 0.000 1.246 157 Y HN 0.029 nan 8.280 nan 0.000 0.449 158 V N 5.181 125.187 119.914 0.154 0.000 2.709 158 V HA 0.330 4.450 4.120 0.000 0.000 0.308 158 V C -0.064 176.198 176.094 0.280 0.000 1.062 158 V CA -1.080 61.296 62.300 0.127 0.000 0.901 158 V CB 2.290 34.168 31.823 0.092 0.000 1.003 158 V HN 0.952 nan 8.190 nan 0.000 0.425 159 I N 3.449 124.191 120.570 0.288 0.000 2.815 159 I HA 0.074 4.244 4.170 0.000 0.000 0.291 159 I C -0.840 175.566 176.117 0.482 0.000 1.209 159 I CA 0.599 62.165 61.300 0.443 0.000 1.431 159 I CB 0.264 38.457 38.000 0.322 0.000 1.351 159 I HN 0.564 nan 8.210 nan 0.000 0.585 160 F N 8.913 129.027 119.950 0.273 0.000 2.453 160 F HA 0.421 4.948 4.527 0.000 0.000 0.358 160 F C -2.022 173.892 175.800 0.190 0.000 1.129 160 F CA -2.704 55.408 58.000 0.186 0.000 1.200 160 F CB 0.276 39.389 39.000 0.189 0.000 1.431 160 F HN 0.287 nan 8.300 nan 0.000 0.503 161 P HA -0.138 nan 4.420 nan 0.000 0.252 161 P C 0.489 177.879 177.300 0.149 0.000 1.136 161 P CA 0.635 63.786 63.100 0.086 0.000 0.778 161 P CB 0.534 32.227 31.700 -0.011 0.000 0.722 162 A N 4.777 127.714 122.820 0.195 0.000 2.125 162 A HA -0.192 4.128 4.320 0.000 0.000 0.219 162 A C 1.576 179.298 177.584 0.231 0.000 1.156 162 A CA 1.419 53.636 52.037 0.300 0.000 0.671 162 A CB -0.613 18.441 19.000 0.091 0.000 0.794 162 A HN 0.553 nan 8.150 nan 0.000 0.459 163 E N 0.266 120.555 120.200 0.148 0.000 2.481 163 E HA -0.023 4.327 4.350 0.000 0.000 0.195 163 E C 1.166 177.856 176.600 0.150 0.000 1.047 163 E CA 1.069 57.573 56.400 0.172 0.000 0.867 163 E CB -0.204 29.560 29.700 0.107 0.000 0.858 163 E HN 0.741 nan 8.360 nan 0.000 0.513 164 E N -0.149 120.081 120.200 0.049 0.000 2.476 164 E HA 0.121 4.471 4.350 0.000 0.000 0.199 164 E C 0.001 176.535 176.600 -0.109 0.000 1.021 164 E CA -0.068 56.299 56.400 -0.055 0.000 0.907 164 E CB 0.297 29.938 29.700 -0.098 0.000 0.974 164 E HN 0.164 nan 8.360 nan 0.000 0.489 165 M N 0.796 120.385 119.600 -0.019 0.000 2.342 165 M HA 0.408 4.888 4.480 0.000 0.000 0.332 165 M C -0.214 176.017 176.300 -0.115 0.000 1.166 165 M CA -0.405 54.879 55.300 -0.027 0.000 1.086 165 M CB 0.884 33.522 32.600 0.064 0.000 1.541 165 M HN -0.109 nan 8.290 nan 0.000 0.462 166 I N 1.398 121.895 120.570 -0.121 0.000 2.512 166 I HA 0.463 4.633 4.170 0.000 0.000 0.287 166 I C -1.044 175.041 176.117 -0.053 0.000 1.069 166 I CA -0.630 60.625 61.300 -0.076 0.000 1.056 166 I CB 2.255 40.186 38.000 -0.115 0.000 1.229 166 I HN 0.227 nan 8.210 nan 0.000 0.429 167 V N 7.018 126.926 119.914 -0.010 0.000 2.483 167 V HA 0.541 4.661 4.120 0.000 0.000 0.297 167 V C -0.539 175.562 176.094 0.012 0.000 1.027 167 V CA -0.592 61.690 62.300 -0.030 0.000 0.855 167 V CB 2.347 34.123 31.823 -0.078 0.000 0.995 167 V HN 0.420 nan 8.190 nan 0.000 0.424 168 V N 4.983 124.899 119.914 0.005 0.000 2.789 168 V HA 0.932 5.052 4.120 0.000 0.000 0.311 168 V C -0.234 175.867 176.094 0.012 0.000 1.073 168 V CA -0.245 62.064 62.300 0.015 0.000 0.921 168 V CB 1.725 33.559 31.823 0.018 0.000 1.009 168 V HN 0.955 nan 8.190 nan 0.000 0.426 240 G N 0.356 109.282 108.800 0.210 0.000 2.611 240 G HA2 -0.065 3.895 3.960 0.000 0.000 0.208 240 G HA3 -0.065 3.895 3.960 0.000 0.000 0.208 240 G C 0.308 175.301 174.900 0.155 0.000 1.201 240 G CA 0.804 45.999 45.100 0.158 0.000 0.739 240 G HN 0.448 nan 8.290 nan 0.000 0.528 241 R N 0.253 120.860 120.500 0.177 0.000 2.608 241 R HA 1.010 5.350 4.340 0.000 0.000 0.255 241 R C 0.918 177.339 176.300 0.201 0.000 1.086 241 R CA 0.632 56.823 56.100 0.153 0.000 1.125 241 R CB -0.318 30.061 30.300 0.132 0.000 1.193 241 R HN 2.012 nan 8.270 nan 0.000 0.553 242 V N 1.070 121.087 119.914 0.172 0.000 2.763 242 V HA 0.369 4.489 4.120 0.000 0.000 0.306 242 V C -1.298 174.949 176.094 0.255 0.000 1.059 242 V CA -0.927 61.475 62.300 0.170 0.000 1.138 242 V CB 0.517 32.394 31.823 0.091 0.000 0.940 242 V HN 0.858 nan 8.190 nan 0.000 0.489 243 P HA 0.272 nan 4.420 nan 0.000 0.254 243 P C -0.358 177.004 177.300 0.104 0.000 1.494 243 P CA 0.282 63.546 63.100 0.274 0.000 0.961 243 P CB -0.406 31.503 31.700 0.349 0.000 1.493 244 I N -3.406 117.169 120.570 0.009 0.000 2.740 244 I HA 0.568 4.738 4.170 0.000 0.000 0.303 244 I C -0.712 175.325 176.117 -0.134 0.000 1.044 244 I CA -1.884 59.373 61.300 -0.072 0.000 1.064 244 I CB 2.263 40.212 38.000 -0.085 0.000 1.249 244 I HN -0.378 nan 8.210 nan 0.000 0.433 245 I N 5.351 125.885 120.570 -0.059 0.000 2.328 245 I HA 0.407 4.577 4.170 0.000 0.000 0.287 245 I C -2.315 173.757 176.117 -0.075 0.000 1.012 245 I CA -1.944 59.268 61.300 -0.147 0.000 1.195 245 I CB 1.476 39.400 38.000 -0.127 0.000 1.350 245 I HN 0.384 nan 8.210 nan 0.000 0.464 246 P HA 0.182 nan 4.420 nan 0.000 0.281 246 P C -0.956 176.050 177.300 -0.491 0.000 1.252 246 P CA -0.064 62.992 63.100 -0.072 0.000 0.778 246 P CB 0.435 32.183 31.700 0.081 0.000 0.895 247 F N 2.545 122.319 119.950 -0.293 0.000 2.359 247 F HA 0.330 4.857 4.527 0.000 0.000 0.370 247 F C 1.184 176.835 175.800 -0.249 0.000 1.077 247 F CA -0.673 57.151 58.000 -0.294 0.000 1.136 247 F CB 1.183 39.932 39.000 -0.419 0.000 1.387 247 F HN -0.008 nan 8.300 nan 0.000 0.468 248 K N 1.522 121.885 120.400 -0.063 0.000 2.350 248 K HA 0.024 4.344 4.320 0.000 0.000 0.279 248 K C 0.914 177.500 176.600 -0.023 0.000 1.027 248 K CA -0.156 56.094 56.287 -0.062 0.000 0.969 248 K CB 0.818 33.288 32.500 -0.049 0.000 0.954 248 K HN 0.433 nan 8.250 nan 0.000 0.474 249 N N 2.154 120.838 118.700 -0.025 0.000 2.109 249 N HA -0.092 4.648 4.740 0.000 0.000 0.188 249 N C -0.073 175.452 175.510 0.024 0.000 1.034 249 N CA 1.420 54.473 53.050 0.005 0.000 0.846 249 N CB 0.316 38.812 38.487 0.015 0.000 1.010 249 N HN 0.538 nan 8.380 nan 0.000 0.425 250 N N -0.937 117.780 118.700 0.029 0.000 3.294 250 N HA 0.072 4.812 4.740 0.000 0.000 0.355 250 N C 0.394 175.915 175.510 0.020 0.000 1.497 250 N CA -0.413 52.661 53.050 0.040 0.000 0.707 250 N CB 0.055 38.603 38.487 0.102 0.000 1.732 250 N HN -0.081 nan 8.380 nan 0.000 0.640 251 E N 0.562 120.777 120.200 0.024 0.000 2.230 251 E HA -0.019 4.331 4.350 0.000 0.000 0.192 251 E C 0.435 177.047 176.600 0.020 0.000 0.987 251 E CA 1.258 57.666 56.400 0.015 0.000 0.841 251 E CB 0.089 29.795 29.700 0.010 0.000 0.783 251 E HN 0.489 nan 8.360 nan 0.000 0.481 252 E N -0.259 119.964 120.200 0.038 0.000 2.478 252 E HA 0.140 4.490 4.350 0.000 0.000 0.194 252 E C 0.320 176.926 176.600 0.010 0.000 1.045 252 E CA 0.302 56.721 56.400 0.031 0.000 0.868 252 E CB -0.076 29.657 29.700 0.055 0.000 0.885 252 E HN 0.176 nan 8.360 nan 0.000 0.505 253 M N -0.542 119.064 119.600 0.009 0.000 2.682 253 M HA -0.206 4.274 4.480 0.000 0.000 0.196 253 M C -0.297 175.980 176.300 -0.038 0.000 0.542 253 M CA 0.233 55.523 55.300 -0.017 0.000 0.593 253 M CB -2.100 30.487 32.600 -0.022 0.000 2.183 253 M HN 0.042 nan 8.290 nan 0.000 0.663 254 V N -2.190 117.699 119.914 -0.042 0.000 2.785 254 V HA 0.670 4.790 4.120 0.000 0.000 0.300 254 V C 0.942 176.971 176.094 -0.109 0.000 1.062 254 V CA -0.397 61.829 62.300 -0.122 0.000 1.029 254 V CB 1.766 33.448 31.823 -0.236 0.000 1.024 254 V HN 0.352 nan 8.190 nan 0.000 0.477 255 S N 1.039 116.642 115.700 -0.161 0.000 2.580 255 S HA 0.039 4.509 4.470 0.000 0.000 0.266 255 S C 0.849 175.370 174.600 -0.132 0.000 1.354 255 S CA 0.529 58.664 58.200 -0.108 0.000 1.008 255 S CB 0.440 63.554 63.200 -0.144 0.000 0.898 255 S HN 0.922 nan 8.310 nan 0.000 0.555 256 D N 1.315 121.757 120.400 0.071 0.000 2.178 256 D HA -0.084 4.556 4.640 0.000 0.000 0.201 256 D C 1.694 177.817 176.300 -0.295 0.000 0.980 256 D CA 0.952 55.060 54.000 0.180 0.000 0.842 256 D CB -0.219 40.816 40.800 0.390 0.000 0.948 256 D HN 0.436 nan 8.370 nan 0.000 0.472 257 L N 0.947 121.900 121.223 -0.450 0.000 2.189 257 L HA -0.221 4.119 4.340 0.000 0.000 0.214 257 L C 1.846 178.145 176.870 -0.952 0.000 1.097 257 L CA 1.598 55.850 54.840 -0.981 0.000 0.764 257 L CB -0.346 41.146 42.059 -0.945 0.000 0.900 257 L HN -0.163 nan 8.230 nan 0.000 0.436 258 K N -0.199 119.705 120.400 -0.827 0.000 2.103 258 K HA -0.189 4.131 4.320 0.000 0.000 0.207 258 K C 1.505 177.633 176.600 -0.786 0.000 1.048 258 K CA 2.063 57.840 56.287 -0.850 0.000 0.930 258 K CB -0.535 31.342 32.500 -1.039 0.000 0.716 258 K HN 0.479 nan 8.250 nan 0.000 0.444 259 F N -0.833 118.899 119.950 -0.363 0.000 2.765 259 F HA 0.132 4.660 4.527 0.000 0.000 0.302 259 F C 0.407 176.155 175.800 -0.086 0.000 1.111 259 F CA -0.246 57.645 58.000 -0.182 0.000 1.359 259 F CB 0.147 39.098 39.000 -0.082 0.000 1.097 259 F HN 0.100 nan 8.300 nan 0.000 0.577 260 Y N -2.596 117.717 120.300 0.021 0.000 2.888 260 Y HA 0.393 4.943 4.550 0.000 0.000 0.260 260 Y C 1.234 177.109 175.900 -0.041 0.000 1.113 260 Y CA -1.401 56.695 58.100 -0.006 0.000 1.237 260 Y CB -1.260 37.196 38.460 -0.006 0.000 1.307 260 Y HN -0.146 nan 8.280 nan 0.000 0.580 261 K N 1.356 121.657 120.400 -0.166 0.000 2.057 261 K HA -0.176 4.144 4.320 0.000 0.000 0.207 261 K C 0.801 177.397 176.600 -0.006 0.000 1.049 261 K CA 2.134 58.316 56.287 -0.175 0.000 0.931 261 K CB -0.109 32.163 32.500 -0.380 0.000 0.714 261 K HN 0.333 nan 8.250 nan 0.000 0.440 262 D N 1.073 121.470 120.400 -0.005 0.000 2.133 262 D HA -0.202 4.438 4.640 0.000 0.000 0.195 262 D C 1.997 178.348 176.300 0.084 0.000 0.997 262 D CA 1.111 55.132 54.000 0.036 0.000 0.840 262 D CB -0.141 40.672 40.800 0.021 0.000 0.947 262 D HN 0.250 nan 8.370 nan 0.000 0.452 263 L N 0.379 121.663 121.223 0.101 0.000 1.988 263 L HA -0.125 4.215 4.340 0.000 0.000 0.207 263 L C 2.678 179.644 176.870 0.159 0.000 1.071 263 L CA 0.786 55.690 54.840 0.105 0.000 0.744 263 L CB -0.485 41.611 42.059 0.062 0.000 0.893 263 L HN 0.008 nan 8.230 nan 0.000 0.433 264 I N 0.117 120.811 120.570 0.206 0.000 2.194 264 I HA -0.346 3.824 4.170 0.000 0.000 0.246 264 I C 2.180 178.502 176.117 0.342 0.000 1.093 264 I CA 1.314 62.797 61.300 0.305 0.000 1.355 264 I CB -0.502 37.765 38.000 0.445 0.000 1.046 264 I HN 0.333 nan 8.210 nan 0.000 0.413 265 D N 0.799 121.369 120.400 0.284 0.000 2.117 265 D HA -0.151 4.489 4.640 0.000 0.000 0.197 265 D C 1.915 178.335 176.300 0.199 0.000 0.987 265 D CA 1.230 55.376 54.000 0.244 0.000 0.829 265 D CB -0.445 40.466 40.800 0.185 0.000 0.961 265 D HN 0.314 nan 8.370 nan 0.000 0.460 266 N N -0.009 118.792 118.700 0.169 0.000 2.084 266 N HA -0.165 4.575 4.740 0.000 0.000 0.190 266 N C 1.724 177.320 175.510 0.144 0.000 1.030 266 N CA 0.564 53.691 53.050 0.128 0.000 0.849 266 N CB -0.712 37.833 38.487 0.096 0.000 1.012 266 N HN 0.294 nan 8.380 nan 0.000 0.423 267 Y N 1.712 122.051 120.300 0.066 0.000 2.081 267 Y HA -0.264 4.286 4.550 0.000 0.000 0.280 267 Y C 1.716 177.660 175.900 0.074 0.000 1.163 267 Y CA 1.848 59.971 58.100 0.038 0.000 1.135 267 Y CB -0.191 38.287 38.460 0.031 0.000 0.970 267 Y HN 0.050 nan 8.280 nan 0.000 0.498 268 D N -0.935 119.701 120.400 0.395 0.000 2.117 268 D HA -0.173 4.467 4.640 0.000 0.000 0.197 268 D C 2.368 178.795 176.300 0.212 0.000 0.987 268 D CA 1.712 55.943 54.000 0.384 0.000 0.829 268 D CB -0.445 40.549 40.800 0.323 0.000 0.961 268 D HN 0.263 nan 8.370 nan 0.000 0.460 269 S N 0.091 115.882 115.700 0.152 0.000 2.356 269 S HA -0.105 4.365 4.470 0.000 0.000 0.223 269 S C 2.168 176.808 174.600 0.066 0.000 1.032 269 S CA 0.611 58.868 58.200 0.096 0.000 1.005 269 S CB -0.202 63.046 63.200 0.080 0.000 0.867 269 S HN 0.259 nan 8.310 nan 0.000 0.449 270 I N 1.530 122.120 120.570 0.034 0.000 2.113 270 I HA -0.200 3.970 4.170 0.000 0.000 0.238 270 I C 2.569 178.693 176.117 0.012 0.000 1.070 270 I CA 1.406 62.702 61.300 -0.007 0.000 1.332 270 I CB -1.156 36.799 38.000 -0.076 0.000 1.044 270 I HN 0.311 nan 8.210 nan 0.000 0.402 271 T N 0.253 114.818 114.554 0.017 0.000 2.665 271 T HA -0.196 4.154 4.350 0.000 0.000 0.268 271 T C 2.027 176.789 174.700 0.104 0.000 1.035 271 T CA 1.984 64.134 62.100 0.082 0.000 1.151 271 T CB -0.410 68.605 68.868 0.246 0.000 0.862 271 T HN 0.288 nan 8.240 nan 0.000 0.438 272 S N 1.311 117.074 115.700 0.105 0.000 2.383 272 S HA -0.059 4.411 4.470 0.000 0.000 0.227 272 S C 2.530 177.174 174.600 0.073 0.000 1.026 272 S CA 0.939 59.188 58.200 0.081 0.000 0.981 272 S CB -0.375 62.868 63.200 0.072 0.000 0.818 272 S HN 0.465 nan 8.310 nan 0.000 0.472 273 S N 1.595 117.334 115.700 0.065 0.000 2.356 273 S HA -0.110 4.360 4.470 0.000 0.000 0.223 273 S C 2.167 176.806 174.600 0.064 0.000 1.032 273 S CA 1.610 59.843 58.200 0.054 0.000 1.005 273 S CB -0.794 62.429 63.200 0.038 0.000 0.867 273 S HN 0.578 nan 8.310 nan 0.000 0.449 274 T N 2.551 117.151 114.554 0.076 0.000 2.759 274 T HA -0.050 4.300 4.350 0.000 0.000 0.269 274 T C 1.806 176.650 174.700 0.240 0.000 1.042 274 T CA 1.070 63.240 62.100 0.117 0.000 1.140 274 T CB -0.257 68.691 68.868 0.133 0.000 0.864 274 T HN 0.206 nan 8.240 nan 0.000 0.455 275 M N 1.234 120.952 119.600 0.197 0.000 2.159 275 M HA -0.074 4.406 4.480 0.000 0.000 0.263 275 M C 1.728 178.136 176.300 0.179 0.000 1.063 275 M CA 1.330 56.748 55.300 0.197 0.000 1.110 275 M CB -0.961 31.692 32.600 0.089 0.000 1.374 275 M HN 0.158 nan 8.290 nan 0.000 0.411 276 D N -0.154 120.317 120.400 0.117 0.000 2.144 276 D HA -0.077 4.564 4.640 0.000 0.000 0.200 276 D C 2.093 178.448 176.300 0.091 0.000 0.978 276 D CA 1.073 55.126 54.000 0.088 0.000 0.833 276 D CB -0.119 40.716 40.800 0.058 0.000 0.961 276 D HN 0.204 nan 8.370 nan 0.000 0.470 277 S N -0.088 115.655 115.700 0.072 0.000 2.368 277 S HA -0.111 4.359 4.470 0.000 0.000 0.225 277 S C 1.808 176.412 174.600 0.008 0.000 1.030 277 S CA 0.586 58.789 58.200 0.006 0.000 0.999 277 S CB -0.381 62.766 63.200 -0.089 0.000 0.844 277 S HN 0.228 nan 8.310 nan 0.000 0.459 278 F N 1.296 121.258 119.950 0.021 0.000 2.171 278 F HA -0.115 4.412 4.527 0.000 0.000 0.300 278 F C 2.866 178.713 175.800 0.079 0.000 1.090 278 F CA 1.158 59.169 58.000 0.018 0.000 1.293 278 F CB -0.309 38.681 39.000 -0.016 0.000 1.013 278 F HN 0.157 nan 8.300 nan 0.000 0.486 279 S N -0.486 115.359 115.700 0.242 0.000 2.371 279 S HA -0.150 4.320 4.470 0.000 0.000 0.224 279 S C 1.680 176.352 174.600 0.121 0.000 1.029 279 S CA 1.301 59.593 58.200 0.154 0.000 0.978 279 S CB -0.258 63.003 63.200 0.102 0.000 0.833 279 S HN 0.276 nan 8.310 nan 0.000 0.466 280 D N 0.387 120.850 120.400 0.106 0.000 2.183 280 D HA -0.031 4.609 4.640 0.000 0.000 0.203 280 D C 1.490 177.833 176.300 0.072 0.000 0.969 280 D CA 0.481 54.519 54.000 0.064 0.000 0.842 280 D CB -0.410 40.416 40.800 0.042 0.000 0.957 280 D HN 0.414 nan 8.370 nan 0.000 0.484 281 F N 2.078 122.007 119.950 -0.036 0.000 2.154 281 F HA -0.247 4.280 4.527 0.000 0.000 0.301 281 F C 2.199 177.977 175.800 -0.037 0.000 1.087 281 F CA 1.371 59.338 58.000 -0.055 0.000 1.274 281 F CB 0.053 39.008 39.000 -0.076 0.000 1.009 281 F HN -0.149 nan 8.300 nan 0.000 0.485 282 Q N -0.119 119.720 119.800 0.064 0.000 2.124 282 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 282 Q C 0.740 176.677 176.000 -0.106 0.000 0.977 282 Q CA 0.997 56.790 55.803 -0.017 0.000 0.850 282 Q CB -0.593 28.180 28.738 0.057 0.000 0.901 282 Q HN 0.442 nan 8.270 nan 0.000 0.429 283 Q N 1.126 120.872 119.800 -0.090 0.000 2.423 283 Q HA 0.221 4.561 4.340 0.000 0.000 0.235 283 Q C -0.424 175.472 176.000 -0.174 0.000 1.100 283 Q CA -0.152 55.590 55.803 -0.101 0.000 0.908 283 Q CB 0.034 28.738 28.738 -0.056 0.000 1.312 283 Q HN 0.291 nan 8.270 nan 0.000 0.497 284 I N 1.725 122.153 120.570 -0.237 0.000 2.648 284 I HA 0.009 4.179 4.170 0.000 0.000 0.284 284 I C 0.271 176.147 176.117 -0.401 0.000 1.153 284 I CA -0.067 61.002 61.300 -0.385 0.000 1.426 284 I CB 0.636 38.331 38.000 -0.508 0.000 1.381 284 I HN 0.069 nan 8.210 nan 0.000 0.571 285 V N 7.584 127.271 119.914 -0.378 0.000 2.370 285 V HA 0.279 4.399 4.120 0.000 0.000 0.283 285 V C -0.592 175.323 176.094 -0.298 0.000 1.023 285 V CA -0.516 61.634 62.300 -0.251 0.000 0.857 285 V CB 0.942 32.685 31.823 -0.132 0.000 0.985 285 V HN 0.377 nan 8.190 nan 0.000 0.443 286 Y N 3.499 123.784 120.300 -0.024 0.000 2.313 286 Y HA 0.486 5.037 4.550 0.000 0.000 0.332 286 Y C 0.293 176.153 175.900 -0.067 0.000 1.071 286 Y CA -0.616 57.472 58.100 -0.019 0.000 1.169 286 Y CB 1.594 40.084 38.460 0.051 0.000 1.192 286 Y HN 0.325 nan 8.280 nan 0.000 0.487 287 V N 5.918 125.888 119.914 0.092 0.000 2.350 287 V HA 0.243 4.363 4.120 0.000 0.000 0.276 287 V C -0.214 175.890 176.094 0.018 0.000 1.028 287 V CA -0.738 61.575 62.300 0.023 0.000 0.860 287 V CB 0.938 32.766 31.823 0.009 0.000 0.990 287 V HN 0.599 nan 8.190 nan 0.000 0.453 288 L N 5.777 126.969 121.223 -0.053 0.000 2.272 288 L HA 0.508 4.848 4.340 0.000 0.000 0.284 288 L C 0.544 177.409 176.870 -0.007 0.000 1.045 288 L CA -0.297 54.500 54.840 -0.071 0.000 0.842 288 L CB 0.876 42.763 42.059 -0.286 0.000 1.224 288 L HN 0.718 nan 8.230 nan 0.000 0.430 289 K N 1.520 121.942 120.400 0.037 0.000 2.234 289 K HA 0.512 4.832 4.320 0.000 0.000 0.277 289 K C 0.712 177.354 176.600 0.070 0.000 1.038 289 K CA 0.232 56.545 56.287 0.044 0.000 0.888 289 K CB 0.501 33.022 32.500 0.036 0.000 1.091 289 K HN 0.779 nan 8.250 nan 0.000 0.467 290 N N 1.118 119.857 118.700 0.065 0.000 2.669 290 N HA -0.178 4.562 4.740 0.000 0.000 0.266 290 N C -0.115 175.458 175.510 0.104 0.000 1.024 290 N CA 1.163 54.252 53.050 0.066 0.000 0.766 290 N CB -2.203 36.306 38.487 0.037 0.000 0.898 290 N HN 1.308 nan 8.380 nan 0.000 0.548 291 Y N 0.217 120.509 120.300 -0.014 0.000 2.511 291 Y HA 0.343 4.893 4.550 0.000 0.000 0.332 291 Y C 1.282 177.182 175.900 0.001 0.000 1.177 291 Y CA 0.470 58.564 58.100 -0.010 0.000 1.422 291 Y CB 0.771 39.207 38.460 -0.040 0.000 1.271 291 Y HN 0.570 nan 8.280 nan 0.000 0.550 292 D N 3.238 123.379 120.400 -0.431 0.000 2.084 292 D HA 0.011 4.651 4.640 0.000 0.000 0.196 292 D C 0.802 176.749 176.300 -0.588 0.000 0.985 292 D CA 1.362 55.121 54.000 -0.402 0.000 0.826 292 D CB -0.292 40.371 40.800 -0.228 0.000 0.978 292 D HN 0.784 nan 8.370 nan 0.000 0.456 293 G N -1.344 106.814 108.800 -1.070 0.000 2.441 293 G HA2 0.359 4.319 3.960 0.000 0.000 0.243 293 G HA3 0.359 4.319 3.960 0.000 0.000 0.243 293 G C 0.706 175.355 174.900 -0.420 0.000 1.281 293 G CA 0.389 45.102 45.100 -0.646 0.000 0.854 293 G HN 0.388 nan 8.290 nan 0.000 0.560 294 E N 0.764 120.875 120.200 -0.148 0.000 2.086 294 E HA 0.054 4.404 4.350 0.000 0.000 0.190 294 E C 1.564 178.195 176.600 0.051 0.000 0.975 294 E CA 0.831 57.209 56.400 -0.037 0.000 0.813 294 E CB -1.227 28.456 29.700 -0.029 0.000 0.768 294 E HN 1.087 nan 8.360 nan 0.000 0.457 295 N N 2.073 120.810 118.700 0.062 0.000 2.492 295 N HA 0.291 5.031 4.740 0.000 0.000 0.262 295 N C -1.393 174.230 175.510 0.189 0.000 1.202 295 N CA -0.521 52.590 53.050 0.102 0.000 0.926 295 N CB 0.240 38.774 38.487 0.079 0.000 1.078 295 N HN 0.188 nan 8.380 nan 0.000 0.454 296 P HA 0.066 nan 4.420 nan 0.000 0.224 296 P C 1.830 179.229 177.300 0.165 0.000 1.157 296 P CA 1.397 64.584 63.100 0.144 0.000 0.799 296 P CB 0.150 31.894 31.700 0.073 0.000 0.809 297 K N 0.652 121.133 120.400 0.135 0.000 2.002 297 K HA -0.174 4.146 4.320 0.000 0.000 0.209 297 K C 2.302 178.994 176.600 0.153 0.000 1.048 297 K CA 2.331 58.694 56.287 0.125 0.000 0.930 297 K CB -2.088 30.466 32.500 0.089 0.000 0.714 297 K HN 0.302 nan 8.250 nan 0.000 0.438 298 E N 0.170 120.467 120.200 0.163 0.000 2.147 298 E HA -0.191 4.159 4.350 0.000 0.000 0.199 298 E C 1.833 178.553 176.600 0.200 0.000 1.005 298 E CA 1.692 58.190 56.400 0.163 0.000 0.810 298 E CB -0.925 28.866 29.700 0.151 0.000 0.736 298 E HN 0.734 nan 8.360 nan 0.000 0.460 299 F N 1.976 121.999 119.950 0.120 0.000 2.031 299 F HA -0.153 4.374 4.527 0.000 0.000 0.295 299 F C 2.715 178.504 175.800 -0.018 0.000 1.133 299 F CA 2.889 60.912 58.000 0.038 0.000 1.188 299 F CB -0.500 38.428 39.000 -0.121 0.000 0.974 299 F HN 0.222 nan 8.300 nan 0.000 0.473 300 T N 0.369 114.950 114.554 0.045 0.000 2.833 300 T HA -0.100 4.250 4.350 0.000 0.000 0.269 300 T C 2.123 176.757 174.700 -0.109 0.000 1.054 300 T CA 1.149 63.206 62.100 -0.073 0.000 1.135 300 T CB -0.974 67.959 68.868 0.109 0.000 0.869 300 T HN 0.376 nan 8.240 nan 0.000 0.466 301 A N 1.894 124.726 122.820 0.019 0.000 1.874 301 A HA 0.001 4.321 4.320 0.000 0.000 0.214 301 A C 2.216 179.872 177.584 0.121 0.000 1.189 301 A CA 1.416 53.543 52.037 0.149 0.000 0.615 301 A CB -0.938 18.178 19.000 0.193 0.000 0.830 301 A HN 0.547 nan 8.150 nan 0.000 0.443 302 N N -0.826 117.895 118.700 0.034 0.000 2.223 302 N HA -0.130 4.610 4.740 0.000 0.000 0.185 302 N C 1.612 177.091 175.510 -0.052 0.000 1.016 302 N CA 1.195 54.275 53.050 0.050 0.000 0.863 302 N CB -0.093 38.402 38.487 0.014 0.000 0.983 302 N HN 0.435 nan 8.380 nan 0.000 0.429 303 L N 0.208 121.259 121.223 -0.288 0.000 2.307 303 L HA 0.139 4.479 4.340 0.000 0.000 0.211 303 L C 1.969 178.673 176.870 -0.277 0.000 1.099 303 L CA 1.187 55.807 54.840 -0.367 0.000 0.816 303 L CB -0.107 41.509 42.059 -0.739 0.000 0.952 303 L HN -0.059 nan 8.230 nan 0.000 0.455 304 R N -2.175 118.145 120.500 -0.299 0.000 2.173 304 R HA 0.013 4.353 4.340 0.000 0.000 0.208 304 R C 1.184 177.138 176.300 -0.577 0.000 1.035 304 R CA 1.159 57.000 56.100 -0.432 0.000 1.004 304 R CB 0.025 30.011 30.300 -0.523 0.000 0.917 304 R HN 0.479 nan 8.270 nan 0.000 0.462 305 Y N -1.824 118.390 120.300 -0.144 0.000 2.426 305 Y HA 0.272 4.822 4.550 0.000 0.000 0.249 305 Y C 0.242 175.826 175.900 -0.526 0.000 1.103 305 Y CA -0.415 57.522 58.100 -0.272 0.000 1.256 305 Y CB 0.761 39.069 38.460 -0.252 0.000 1.208 305 Y HN -0.030 nan 8.280 nan 0.000 0.519 306 H N -1.831 117.264 119.070 0.042 0.000 2.894 306 H HA 0.414 4.970 4.556 0.000 0.000 0.368 306 H C 0.662 175.963 175.328 -0.046 0.000 1.181 306 H CA 0.218 56.269 56.048 0.005 0.000 1.146 306 H CB 1.760 31.527 29.762 0.009 0.000 1.839 306 H HN 0.077 nan 8.280 nan 0.000 0.557 307 S N 1.142 116.898 115.700 0.092 0.000 2.603 307 S HA 0.130 4.600 4.470 0.000 0.000 0.229 307 S C 0.900 175.501 174.600 0.001 0.000 0.972 307 S CA 0.387 58.600 58.200 0.022 0.000 0.935 307 S CB -0.131 63.085 63.200 0.027 0.000 0.769 307 S HN 0.223 nan 8.310 nan 0.000 0.536 308 V N 1.597 121.521 119.914 0.016 0.000 2.532 308 V HA 0.574 4.694 4.120 0.000 0.000 0.295 308 V C -0.295 175.772 176.094 -0.045 0.000 1.041 308 V CA -0.729 61.567 62.300 -0.007 0.000 0.926 308 V CB 1.481 33.304 31.823 0.001 0.000 0.992 308 V HN 0.380 nan 8.190 nan 0.000 0.457 309 I N 3.389 123.949 120.570 -0.017 0.000 2.418 309 I HA 0.556 4.726 4.170 0.000 0.000 0.287 309 I C 0.276 176.451 176.117 0.097 0.000 1.008 309 I CA -0.539 60.785 61.300 0.040 0.000 1.104 309 I CB 1.739 39.763 38.000 0.040 0.000 1.264 309 I HN 0.732 nan 8.210 nan 0.000 0.438 310 K N 5.508 125.992 120.400 0.141 0.000 2.183 310 K HA 0.791 5.111 4.320 0.000 0.000 0.274 310 K C -1.000 175.670 176.600 0.116 0.000 1.009 310 K CA -0.410 55.930 56.287 0.088 0.000 0.888 310 K CB 1.738 34.255 32.500 0.029 0.000 1.078 310 K HN 0.405 nan 8.250 nan 0.000 0.459 311 V N 2.160 122.118 119.914 0.074 0.000 2.760 311 V HA 0.614 4.734 4.120 0.000 0.000 0.309 311 V C 0.141 176.249 176.094 0.023 0.000 1.077 311 V CA -0.239 62.107 62.300 0.076 0.000 0.910 311 V CB 1.995 33.885 31.823 0.111 0.000 1.008 311 V HN 1.191 nan 8.190 nan 0.000 0.424 312 S N 3.117 118.816 115.700 -0.001 0.000 2.795 312 S HA 0.994 5.465 4.470 0.000 0.000 0.308 312 S C 0.559 175.160 174.600 0.003 0.000 1.098 312 S CA 0.153 58.348 58.200 -0.009 0.000 0.934 312 S CB 1.521 64.701 63.200 -0.034 0.000 1.300 312 S HN 2.273 nan 8.310 nan 0.000 0.566 313 G N 0.845 109.643 108.800 -0.002 0.000 2.550 313 G HA2 -0.211 3.750 3.960 0.000 0.000 0.277 313 G HA3 -0.211 3.750 3.960 0.000 0.000 0.277 313 G C -0.388 174.517 174.900 0.009 0.000 1.190 313 G CA 0.456 45.558 45.100 0.003 0.000 0.971 313 G HN 0.797 nan 8.290 nan 0.000 0.559 314 D N 1.691 122.099 120.400 0.013 0.000 2.501 314 D HA 0.368 5.009 4.640 0.000 0.000 0.224 314 D C 1.388 177.701 176.300 0.021 0.000 1.202 314 D CA 0.802 54.811 54.000 0.015 0.000 0.829 314 D CB 0.253 41.060 40.800 0.011 0.000 1.023 314 D HN 0.639 nan 8.370 nan 0.000 0.499 315 G N 0.048 108.865 108.800 0.028 0.000 2.580 315 G HA2 0.548 4.508 3.960 0.000 0.000 0.225 315 G HA3 0.548 4.508 3.960 0.000 0.000 0.225 315 G C 0.457 175.384 174.900 0.045 0.000 1.521 315 G CA 0.329 45.451 45.100 0.038 0.000 1.068 315 G HN 0.322 nan 8.290 nan 0.000 0.564 316 G N -3.263 105.573 108.800 0.059 0.000 2.344 316 G HA2 0.463 4.423 3.960 0.000 0.000 0.282 316 G HA3 0.463 4.423 3.960 0.000 0.000 0.282 316 G C -2.024 172.923 174.900 0.079 0.000 1.281 316 G CA 0.083 45.223 45.100 0.066 0.000 0.877 316 G HN 1.208 nan 8.290 nan 0.000 0.494 317 V N 1.525 121.489 119.914 0.084 0.000 2.482 317 V HA 0.498 4.618 4.120 0.000 0.000 0.295 317 V C -1.235 174.919 176.094 0.100 0.000 1.026 317 V CA -0.902 61.463 62.300 0.108 0.000 0.856 317 V CB 1.625 33.537 31.823 0.147 0.000 1.001 317 V HN 0.654 nan 8.190 nan 0.000 0.424 318 D N 2.730 123.180 120.400 0.083 0.000 2.181 318 D HA 0.555 5.195 4.640 0.000 0.000 0.248 318 D C 0.096 176.426 176.300 0.049 0.000 1.020 318 D CA -0.060 53.972 54.000 0.053 0.000 0.891 318 D CB 2.523 43.339 40.800 0.025 0.000 1.187 318 D HN 0.666 nan 8.370 nan 0.000 0.443 319 T N -1.025 113.527 114.554 -0.004 0.000 2.859 319 T HA 0.627 4.977 4.350 0.000 0.000 0.281 319 T C -0.026 174.606 174.700 -0.113 0.000 1.005 319 T CA -0.893 61.144 62.100 -0.106 0.000 1.025 319 T CB 0.986 69.754 68.868 -0.168 0.000 0.977 319 T HN 0.173 nan 8.240 nan 0.000 0.458 320 L N 2.597 123.727 121.223 -0.156 0.000 2.294 320 L HA 0.556 4.896 4.340 0.000 0.000 0.283 320 L C 0.408 177.180 176.870 -0.163 0.000 1.015 320 L CA -0.769 53.998 54.840 -0.121 0.000 0.831 320 L CB 1.414 43.419 42.059 -0.090 0.000 1.217 320 L HN 0.587 nan 8.230 nan 0.000 0.420 321 R N 1.899 122.314 120.500 -0.143 0.000 2.589 321 R HA 0.711 5.051 4.340 0.000 0.000 0.293 321 R C -0.230 176.035 176.300 -0.059 0.000 0.963 321 R CA -0.523 55.469 56.100 -0.181 0.000 0.905 321 R CB 2.013 32.156 30.300 -0.261 0.000 1.144 321 R HN 0.705 nan 8.270 nan 0.000 0.459 322 A N 2.497 125.304 122.820 -0.021 0.000 2.462 322 A HA 0.061 4.381 4.320 0.000 0.000 0.243 322 A C -0.155 177.509 177.584 0.132 0.000 1.076 322 A CA -0.002 52.067 52.037 0.053 0.000 0.773 322 A CB 0.309 19.345 19.000 0.060 0.000 1.010 322 A HN 0.792 nan 8.150 nan 0.000 0.493 323 E N 1.433 121.662 120.200 0.047 0.000 2.301 323 E HA 0.441 4.791 4.350 0.000 0.000 0.275 323 E C -1.010 175.550 176.600 -0.066 0.000 1.030 323 E CA -0.311 56.094 56.400 0.008 0.000 0.852 323 E CB 0.546 30.239 29.700 -0.011 0.000 1.060 323 E HN 0.566 nan 8.360 nan 0.000 0.401 324 I N 6.232 126.695 120.570 -0.178 0.000 2.330 324 I HA 0.219 4.389 4.170 0.000 0.000 0.289 324 I C -1.686 174.297 176.117 -0.223 0.000 1.001 324 I CA -1.916 59.198 61.300 -0.310 0.000 1.193 324 I CB 1.488 39.079 38.000 -0.681 0.000 1.345 324 I HN 0.420 nan 8.210 nan 0.000 0.461 325 P HA 0.089 nan 4.420 nan 0.000 0.243 325 P C 1.159 178.416 177.300 -0.070 0.000 1.668 325 P CA -0.001 63.047 63.100 -0.087 0.000 0.898 325 P CB 0.270 31.938 31.700 -0.053 0.000 1.637 326 V N 0.256 120.115 119.914 -0.093 0.000 2.332 326 V HA -0.247 3.873 4.120 0.000 0.000 0.248 326 V C 2.216 178.302 176.094 -0.014 0.000 1.055 326 V CA 2.142 64.428 62.300 -0.023 0.000 1.038 326 V CB -0.747 31.080 31.823 0.007 0.000 0.651 326 V HN 0.210 nan 8.190 nan 0.000 0.450 327 D N 0.148 120.530 120.400 -0.029 0.000 2.087 327 D HA -0.124 4.516 4.640 0.000 0.000 0.192 327 D C 2.446 178.735 176.300 -0.018 0.000 0.993 327 D CA 1.958 55.946 54.000 -0.020 0.000 0.828 327 D CB -0.312 40.473 40.800 -0.025 0.000 0.968 327 D HN 0.449 nan 8.370 nan 0.000 0.448 328 S N 1.014 116.701 115.700 -0.023 0.000 2.359 328 S HA -0.172 4.298 4.470 0.000 0.000 0.224 328 S C 2.177 176.763 174.600 -0.023 0.000 1.035 328 S CA 1.330 59.518 58.200 -0.021 0.000 1.018 328 S CB -0.460 62.727 63.200 -0.021 0.000 0.876 328 S HN 0.385 nan 8.310 nan 0.000 0.448 329 A N 2.078 124.883 122.820 -0.026 0.000 1.873 329 A HA -0.035 4.285 4.320 0.000 0.000 0.218 329 A C 2.443 180.002 177.584 -0.043 0.000 1.193 329 A CA 2.062 54.078 52.037 -0.035 0.000 0.629 329 A CB -1.378 17.607 19.000 -0.025 0.000 0.826 329 A HN 0.584 nan 8.150 nan 0.000 0.447 330 A N -0.599 122.208 122.820 -0.022 0.000 1.978 330 A HA -0.188 4.132 4.320 0.000 0.000 0.220 330 A C 2.115 179.692 177.584 -0.012 0.000 1.170 330 A CA 2.204 54.233 52.037 -0.013 0.000 0.636 330 A CB -0.416 18.587 19.000 0.005 0.000 0.810 330 A HN 0.607 nan 8.150 nan 0.000 0.448 331 K N -0.575 119.817 120.400 -0.013 0.000 2.062 331 K HA -0.138 4.182 4.320 0.000 0.000 0.205 331 K C 2.007 178.600 176.600 -0.012 0.000 1.051 331 K CA 1.516 57.798 56.287 -0.009 0.000 0.941 331 K CB -0.089 32.406 32.500 -0.008 0.000 0.719 331 K HN 0.391 nan 8.250 nan 0.000 0.440 332 E N 0.789 120.975 120.200 -0.023 0.000 2.046 332 E HA -0.087 4.263 4.350 0.000 0.000 0.190 332 E C 1.848 178.428 176.600 -0.033 0.000 0.982 332 E CA 1.066 57.451 56.400 -0.025 0.000 0.800 332 E CB -0.175 29.506 29.700 -0.030 0.000 0.756 332 E HN 0.278 nan 8.360 nan 0.000 0.449 333 L N 0.712 121.890 121.223 -0.076 0.000 2.129 333 L HA -0.244 4.096 4.340 0.000 0.000 0.212 333 L C 2.599 179.484 176.870 0.025 0.000 1.087 333 L CA 1.898 56.660 54.840 -0.130 0.000 0.757 333 L CB -0.491 41.419 42.059 -0.248 0.000 0.896 333 L HN 0.358 nan 8.230 nan 0.000 0.434 334 E N 0.375 120.594 120.200 0.032 0.000 2.051 334 E HA -0.277 4.073 4.350 0.000 0.000 0.192 334 E C 2.377 179.011 176.600 0.056 0.000 0.991 334 E CA 1.206 57.644 56.400 0.063 0.000 0.799 334 E CB -0.013 29.709 29.700 0.036 0.000 0.748 334 E HN 0.289 nan 8.360 nan 0.000 0.449 335 R N 0.439 120.957 120.500 0.030 0.000 2.073 335 R HA -0.132 4.209 4.340 0.000 0.000 0.234 335 R C 2.465 178.779 176.300 0.025 0.000 1.134 335 R CA 1.667 57.778 56.100 0.019 0.000 0.952 335 R CB -0.396 29.908 30.300 0.007 0.000 0.850 335 R HN 0.260 nan 8.270 nan 0.000 0.433 336 I N 1.038 121.633 120.570 0.041 0.000 2.185 336 I HA -0.360 3.810 4.170 0.000 0.000 0.246 336 I C 2.826 178.954 176.117 0.018 0.000 1.088 336 I CA 1.565 62.897 61.300 0.054 0.000 1.347 336 I CB -0.406 37.668 38.000 0.124 0.000 1.041 336 I HN 0.414 nan 8.210 nan 0.000 0.415 337 Q N 0.374 120.224 119.800 0.084 0.000 2.124 337 Q HA -0.272 4.068 4.340 0.000 0.000 0.202 337 Q C 1.944 177.957 176.000 0.021 0.000 0.977 337 Q CA 1.897 57.691 55.803 -0.017 0.000 0.850 337 Q CB -0.168 28.686 28.738 0.193 0.000 0.901 337 Q HN 0.587 nan 8.270 nan 0.000 0.429 338 D N 0.112 120.534 120.400 0.038 0.000 2.117 338 D HA -0.189 4.451 4.640 0.000 0.000 0.198 338 D C 1.212 177.510 176.300 -0.004 0.000 0.982 338 D CA 1.108 55.123 54.000 0.025 0.000 0.828 338 D CB 0.136 40.932 40.800 -0.006 0.000 0.967 338 D HN 0.309 nan 8.370 nan 0.000 0.464 339 E N -0.131 120.047 120.200 -0.037 0.000 2.077 339 E HA -0.148 4.202 4.350 0.000 0.000 0.193 339 E C 2.165 178.687 176.600 -0.131 0.000 0.989 339 E CA 0.222 56.584 56.400 -0.062 0.000 0.800 339 E CB -0.056 29.619 29.700 -0.042 0.000 0.746 339 E HN 0.145 nan 8.360 nan 0.000 0.452 340 L N 0.370 121.468 121.223 -0.209 0.000 1.991 340 L HA -0.269 4.071 4.340 0.000 0.000 0.221 340 L C 2.022 178.559 176.870 -0.555 0.000 1.079 340 L CA 1.907 56.497 54.840 -0.417 0.000 0.778 340 L CB -0.990 40.661 42.059 -0.681 0.000 0.893 340 L HN 0.242 nan 8.230 nan 0.000 0.437 341 Y N -0.536 119.511 120.300 -0.422 0.000 2.315 341 Y HA -0.264 4.286 4.550 0.000 0.000 0.288 341 Y C 2.521 178.185 175.900 -0.394 0.000 1.154 341 Y CA 1.653 59.493 58.100 -0.432 0.000 1.229 341 Y CB -0.217 38.103 38.460 -0.234 0.000 0.980 341 Y HN 0.255 nan 8.280 nan 0.000 0.540 342 K N -0.857 119.455 120.400 -0.147 0.000 2.044 342 K HA -0.069 4.251 4.320 0.000 0.000 0.204 342 K C 2.281 178.781 176.600 -0.166 0.000 1.045 342 K CA 1.209 57.416 56.287 -0.134 0.000 0.951 342 K CB -0.240 32.209 32.500 -0.085 0.000 0.738 342 K HN 0.009 nan 8.250 nan 0.000 0.443 343 S N 0.809 116.415 115.700 -0.158 0.000 2.419 343 S HA -0.144 4.327 4.470 0.000 0.000 0.235 343 S C 1.721 176.283 174.600 -0.063 0.000 1.019 343 S CA 1.333 59.491 58.200 -0.071 0.000 0.982 343 S CB -0.069 63.137 63.200 0.011 0.000 0.789 343 S HN 0.407 nan 8.310 nan 0.000 0.490 344 A N -0.067 122.534 122.820 -0.366 0.000 2.308 344 A HA 0.304 4.624 4.320 0.000 0.000 0.217 344 A C 0.623 177.969 177.584 -0.396 0.000 1.216 344 A CA -0.141 51.577 52.037 -0.532 0.000 0.864 344 A CB -0.155 17.839 19.000 -1.678 0.000 0.902 344 A HN 0.373 nan 8.150 nan 0.000 0.499 345 Q N -1.104 118.521 119.800 -0.292 0.000 2.423 345 Q HA -0.223 4.117 4.340 0.000 0.000 0.332 345 Q C 0.304 176.161 176.000 -0.239 0.000 1.355 345 Q CA 0.331 56.007 55.803 -0.213 0.000 0.947 345 Q CB -1.694 26.958 28.738 -0.144 0.000 1.189 345 Q HN 0.869 nan 8.270 nan 0.000 0.418 346 A N -0.683 121.951 122.820 -0.310 0.000 2.263 346 A HA 0.832 5.152 4.320 0.000 0.000 0.318 346 A C -0.267 177.260 177.584 -0.095 0.000 1.111 346 A CA -0.498 51.410 52.037 -0.214 0.000 0.901 346 A CB 1.389 20.180 19.000 -0.350 0.000 1.280 346 A HN 0.157 nan 8.150 nan 0.000 0.503 347 V N 1.046 120.921 119.914 -0.064 0.000 2.513 347 V HA 0.362 4.482 4.120 0.000 0.000 0.299 347 V C -1.016 175.070 176.094 -0.013 0.000 1.035 347 V CA -0.443 61.735 62.300 -0.203 0.000 0.889 347 V CB 1.717 33.178 31.823 -0.603 0.000 0.988 347 V HN 0.872 nan 8.190 nan 0.000 0.440 348 D N 3.614 123.871 120.400 -0.239 0.000 2.460 348 D HA 0.241 4.881 4.640 0.000 0.000 0.232 348 D C 0.360 176.513 176.300 -0.244 0.000 1.079 348 D CA -0.371 53.383 54.000 -0.410 0.000 0.864 348 D CB 0.739 40.928 40.800 -1.018 0.000 1.048 348 D HN 0.711 nan 8.370 nan 0.000 0.523 349 N N 1.835 120.461 118.700 -0.123 0.000 2.455 349 N HA 0.042 4.783 4.740 0.000 0.000 0.258 349 N C -0.019 175.461 175.510 -0.049 0.000 1.158 349 N CA -0.538 52.466 53.050 -0.077 0.000 0.893 349 N CB 0.471 38.942 38.487 -0.027 0.000 1.173 349 N HN 0.005 nan 8.380 nan 0.000 0.503 350 S N 2.398 118.052 115.700 -0.077 0.000 2.576 350 S HA 0.140 4.610 4.470 0.000 0.000 0.272 350 S C -1.839 172.736 174.600 -0.042 0.000 1.352 350 S CA -0.590 57.581 58.200 -0.049 0.000 1.021 350 S CB 0.265 63.427 63.200 -0.063 0.000 0.887 350 S HN 0.345 nan 8.310 nan 0.000 0.542 351 P HA 0.249 nan 4.420 nan 0.000 0.276 351 P C -0.666 176.620 177.300 -0.023 0.000 1.230 351 P CA -0.345 62.744 63.100 -0.017 0.000 0.776 351 P CB 0.380 32.076 31.700 -0.007 0.000 0.888 352 E N 1.765 121.952 120.200 -0.021 0.000 2.003 352 E HA 0.074 4.424 4.350 0.000 0.000 0.279 352 E C 0.638 177.229 176.600 -0.016 0.000 1.132 352 E CA 0.127 56.514 56.400 -0.023 0.000 0.888 352 E CB -0.348 29.339 29.700 -0.022 0.000 1.056 352 E HN 0.331 nan 8.360 nan 0.000 0.399 353 T N 3.965 118.509 114.554 -0.017 0.000 2.649 353 T HA -0.182 4.168 4.350 0.000 0.000 0.268 353 T C 1.091 175.784 174.700 -0.010 0.000 1.036 353 T CA 0.971 63.064 62.100 -0.012 0.000 1.157 353 T CB -0.135 68.725 68.868 -0.013 0.000 0.861 353 T HN 0.385 nan 8.240 nan 0.000 0.445 354 I N 1.864 122.426 120.570 -0.013 0.000 2.441 354 I HA 0.286 4.456 4.170 0.000 0.000 0.287 354 I C 1.333 177.445 176.117 -0.008 0.000 1.049 354 I CA -0.623 60.670 61.300 -0.010 0.000 1.381 354 I CB 0.341 38.334 38.000 -0.013 0.000 1.409 354 I HN 0.174 nan 8.210 nan 0.000 0.523 355 G N 4.154 112.952 108.800 -0.005 0.000 3.316 355 G HA2 0.369 4.329 3.960 0.000 0.000 0.255 355 G HA3 0.369 4.329 3.960 0.000 0.000 0.255 355 G C 0.784 175.683 174.900 -0.002 0.000 0.880 355 G CA 0.051 45.149 45.100 -0.002 0.000 1.956 355 G HN 0.940 nan 8.290 nan 0.000 0.634 356 G N 0.050 108.849 108.800 -0.003 0.000 2.659 356 G HA2 0.196 4.156 3.960 0.000 0.000 0.197 356 G HA3 0.196 4.156 3.960 0.000 0.000 0.197 356 G C 1.433 176.333 174.900 0.001 0.000 1.099 356 G CA 0.665 45.764 45.100 -0.001 0.000 0.759 356 G HN 0.538 nan 8.290 nan 0.000 0.715 357 G N 1.127 109.927 108.800 0.000 0.000 2.687 357 G HA2 0.191 4.151 3.960 0.000 0.000 0.209 357 G HA3 0.191 4.151 3.960 0.000 0.000 0.209 357 G C 1.448 176.356 174.900 0.012 0.000 1.146 357 G CA 1.369 46.472 45.100 0.004 0.000 0.787 357 G HN 0.619 nan 8.290 nan 0.000 0.532 358 A N 0.319 123.146 122.820 0.011 0.000 1.911 358 A HA 0.226 4.547 4.320 0.000 0.000 0.212 358 A C 1.891 179.483 177.584 0.014 0.000 1.189 358 A CA 1.296 53.342 52.037 0.014 0.000 0.639 358 A CB -0.673 18.335 19.000 0.012 0.000 0.839 358 A HN 0.470 nan 8.150 nan 0.000 0.449 359 T N -2.400 112.160 114.554 0.010 0.000 2.855 359 T HA 0.362 4.713 4.350 0.000 0.000 0.322 359 T C 1.504 176.209 174.700 0.009 0.000 1.088 359 T CA -0.015 62.090 62.100 0.008 0.000 1.104 359 T CB 0.768 69.640 68.868 0.006 0.000 0.996 359 T HN 0.503 nan 8.240 nan 0.000 0.549 360 G N 2.145 110.948 108.800 0.004 0.000 2.672 360 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 360 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 360 G C -0.813 174.092 174.900 0.009 0.000 1.238 360 G CA 1.032 46.133 45.100 0.002 0.000 0.791 360 G HN 0.684 nan 8.290 nan 0.000 0.606 361 P HA -0.033 nan 4.420 nan 0.000 0.216 361 P C 2.125 179.434 177.300 0.016 0.000 1.150 361 P CA 2.018 65.124 63.100 0.011 0.000 0.837 361 P CB -0.230 31.474 31.700 0.006 0.000 0.786 362 A N -0.916 121.913 122.820 0.015 0.000 1.933 362 A HA -0.135 4.186 4.320 0.000 0.000 0.218 362 A C 2.190 179.795 177.584 0.033 0.000 1.175 362 A CA 1.354 53.401 52.037 0.016 0.000 0.628 362 A CB -1.507 17.500 19.000 0.011 0.000 0.814 362 A HN 0.139 nan 8.150 nan 0.000 0.444 363 L N -1.529 119.723 121.223 0.048 0.000 2.162 363 L HA -0.066 4.274 4.340 0.000 0.000 0.205 363 L C 2.534 179.485 176.870 0.134 0.000 1.086 363 L CA 1.294 56.191 54.840 0.095 0.000 0.778 363 L CB -0.361 41.741 42.059 0.071 0.000 0.928 363 L HN 0.472 nan 8.230 nan 0.000 0.446 364 E N 0.514 120.760 120.200 0.077 0.000 2.077 364 E HA -0.232 4.118 4.350 0.000 0.000 0.193 364 E C 2.158 178.809 176.600 0.085 0.000 0.989 364 E CA 1.238 57.684 56.400 0.077 0.000 0.800 364 E CB 0.198 29.920 29.700 0.037 0.000 0.746 364 E HN 0.249 nan 8.360 nan 0.000 0.452 365 K N 0.114 120.544 120.400 0.050 0.000 2.063 365 K HA -0.193 4.127 4.320 0.000 0.000 0.208 365 K C 2.259 178.868 176.600 0.014 0.000 1.048 365 K CA 1.070 57.372 56.287 0.024 0.000 0.928 365 K CB -0.277 32.225 32.500 0.004 0.000 0.713 365 K HN 0.157 nan 8.250 nan 0.000 0.442 366 L N 0.161 121.401 121.223 0.028 0.000 2.012 366 L HA -0.207 4.133 4.340 0.000 0.000 0.210 366 L C 1.910 178.705 176.870 -0.126 0.000 1.073 366 L CA 1.775 56.588 54.840 -0.046 0.000 0.748 366 L CB -0.428 41.620 42.059 -0.019 0.000 0.891 366 L HN 0.129 nan 8.230 nan 0.000 0.431 367 Y N -0.726 119.546 120.300 -0.046 0.000 2.544 367 Y HA 0.115 4.665 4.550 0.000 0.000 0.286 367 Y C 2.326 178.191 175.900 -0.058 0.000 1.141 367 Y CA 0.518 58.578 58.100 -0.066 0.000 1.299 367 Y CB -0.661 37.782 38.460 -0.028 0.000 1.030 367 Y HN 0.306 nan 8.280 nan 0.000 0.543 368 A N 0.605 123.469 122.820 0.074 0.000 1.909 368 A HA -0.272 4.048 4.320 0.000 0.000 0.221 368 A C 2.228 179.813 177.584 0.003 0.000 1.223 368 A CA 2.190 54.250 52.037 0.038 0.000 0.658 368 A CB -1.096 17.909 19.000 0.009 0.000 0.831 368 A HN 0.490 nan 8.150 nan 0.000 0.462 369 L N -1.650 119.547 121.223 -0.044 0.000 2.056 369 L HA -0.155 4.185 4.340 0.000 0.000 0.207 369 L C 2.630 179.458 176.870 -0.071 0.000 1.078 369 L CA 1.420 56.219 54.840 -0.068 0.000 0.749 369 L CB -0.491 41.509 42.059 -0.099 0.000 0.901 369 L HN 0.511 nan 8.230 nan 0.000 0.433 370 L N -0.158 121.006 121.223 -0.100 0.000 2.083 370 L HA -0.224 4.116 4.340 0.000 0.000 0.209 370 L C 2.025 178.893 176.870 -0.004 0.000 1.083 370 L CA 1.781 56.548 54.840 -0.122 0.000 0.752 370 L CB -0.599 41.284 42.059 -0.293 0.000 0.899 370 L HN 0.184 nan 8.230 nan 0.000 0.433 371 D N -0.747 119.699 120.400 0.078 0.000 2.218 371 D HA -0.182 4.458 4.640 0.000 0.000 0.204 371 D C 2.134 178.484 176.300 0.082 0.000 0.976 371 D CA 1.123 55.223 54.000 0.167 0.000 0.853 371 D CB 0.080 40.973 40.800 0.156 0.000 0.939 371 D HN 0.329 nan 8.370 nan 0.000 0.481 372 L N 0.981 122.220 121.223 0.027 0.000 2.023 372 L HA -0.085 4.255 4.340 0.000 0.000 0.205 372 L C 2.170 179.032 176.870 -0.013 0.000 1.073 372 L CA 1.566 56.403 54.840 -0.006 0.000 0.745 372 L CB -0.275 41.764 42.059 -0.034 0.000 0.900 372 L HN -0.196 nan 8.230 nan 0.000 0.435 373 K N -0.536 119.853 120.400 -0.018 0.000 2.097 373 K HA -0.138 4.182 4.320 0.000 0.000 0.205 373 K C 1.901 178.512 176.600 0.018 0.000 1.050 373 K CA 1.195 57.470 56.287 -0.020 0.000 0.938 373 K CB -0.112 32.369 32.500 -0.031 0.000 0.718 373 K HN 0.423 nan 8.250 nan 0.000 0.442 374 A N 1.624 124.488 122.820 0.074 0.000 1.902 374 A HA -0.194 4.126 4.320 0.000 0.000 0.217 374 A C 1.761 179.349 177.584 0.007 0.000 1.181 374 A CA 1.766 53.870 52.037 0.112 0.000 0.623 374 A CB -0.594 18.588 19.000 0.303 0.000 0.818 374 A HN 0.384 nan 8.150 nan 0.000 0.443 375 N N -0.451 118.249 118.700 -0.000 0.000 2.058 375 N HA -0.135 4.605 4.740 0.000 0.000 0.191 375 N C 1.730 177.202 175.510 -0.063 0.000 1.037 375 N CA 1.808 54.832 53.050 -0.044 0.000 0.848 375 N CB -0.473 37.999 38.487 -0.024 0.000 1.021 375 N HN 0.515 nan 8.380 nan 0.000 0.422 376 M N 0.520 120.092 119.600 -0.046 0.000 2.073 376 M HA -0.219 4.261 4.480 0.000 0.000 0.258 376 M C 2.069 178.337 176.300 -0.053 0.000 1.070 376 M CA 1.985 57.257 55.300 -0.047 0.000 1.103 376 M CB -0.303 32.271 32.600 -0.043 0.000 1.321 376 M HN 0.252 nan 8.290 nan 0.000 0.405 377 A N -0.474 122.318 122.820 -0.047 0.000 1.917 377 A HA -0.286 4.034 4.320 0.000 0.000 0.219 377 A C 1.935 179.453 177.584 -0.110 0.000 1.182 377 A CA 2.287 54.295 52.037 -0.049 0.000 0.633 377 A CB -0.975 18.013 19.000 -0.020 0.000 0.819 377 A HN 0.658 nan 8.150 nan 0.000 0.448 378 E N -0.568 119.515 120.200 -0.194 0.000 2.047 378 E HA -0.200 4.150 4.350 0.000 0.000 0.191 378 E C 2.322 178.776 176.600 -0.244 0.000 0.987 378 E CA 0.931 57.094 56.400 -0.395 0.000 0.799 378 E CB -0.118 29.257 29.700 -0.541 0.000 0.752 378 E HN 0.594 nan 8.360 nan 0.000 0.449 379 R N 0.288 120.707 120.500 -0.136 0.000 2.096 379 R HA -0.176 4.164 4.340 0.000 0.000 0.240 379 R C 2.378 178.662 176.300 -0.026 0.000 1.139 379 R CA 1.746 57.808 56.100 -0.062 0.000 0.952 379 R CB -0.163 30.111 30.300 -0.042 0.000 0.854 379 R HN -0.045 nan 8.270 nan 0.000 0.436 380 K N 0.584 120.968 120.400 -0.027 0.000 2.057 380 K HA -0.045 4.275 4.320 0.000 0.000 0.207 380 K C 1.909 178.537 176.600 0.048 0.000 1.049 380 K CA 1.159 57.446 56.287 -0.001 0.000 0.931 380 K CB -0.248 32.250 32.500 -0.004 0.000 0.714 380 K HN 0.138 nan 8.250 nan 0.000 0.440 381 I N 0.284 120.891 120.570 0.062 0.000 2.226 381 I HA -0.314 3.856 4.170 0.000 0.000 0.245 381 I C 2.180 178.466 176.117 0.281 0.000 1.100 381 I CA 1.255 62.673 61.300 0.196 0.000 1.374 381 I CB -0.127 37.939 38.000 0.111 0.000 1.057 381 I HN 0.138 nan 8.210 nan 0.000 0.413 382 R N 0.577 121.193 120.500 0.194 0.000 2.081 382 R HA -0.159 4.181 4.340 0.000 0.000 0.235 382 R C 2.472 178.892 176.300 0.201 0.000 1.131 382 R CA 1.487 57.749 56.100 0.271 0.000 0.960 382 R CB -0.541 29.878 30.300 0.199 0.000 0.856 382 R HN 0.372 nan 8.270 nan 0.000 0.436 383 A N 0.816 123.694 122.820 0.097 0.000 1.892 383 A HA -0.162 4.158 4.320 0.000 0.000 0.218 383 A C 2.399 179.960 177.584 -0.038 0.000 1.188 383 A CA 2.039 54.096 52.037 0.032 0.000 0.631 383 A CB -1.362 17.632 19.000 -0.010 0.000 0.822 383 A HN 0.499 nan 8.150 nan 0.000 0.447 384 G N -0.679 108.020 108.800 -0.168 0.000 2.421 384 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 384 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 384 G C 1.474 176.216 174.900 -0.263 0.000 1.171 384 G CA 1.149 45.886 45.100 -0.606 0.000 0.775 384 G HN 0.406 nan 8.290 nan 0.000 0.543 385 L N 0.394 121.722 121.223 0.175 0.000 2.131 385 L HA 0.094 4.434 4.340 0.000 0.000 0.210 385 L C 2.966 180.141 176.870 0.508 0.000 1.092 385 L CA 1.261 56.368 54.840 0.444 0.000 0.759 385 L CB -0.292 42.130 42.059 0.605 0.000 0.903 385 L HN 0.130 nan 8.230 nan 0.000 0.435 386 R N -1.306 119.439 120.500 0.409 0.000 2.073 386 R HA -0.166 4.174 4.340 0.000 0.000 0.234 386 R C 2.182 178.728 176.300 0.411 0.000 1.134 386 R CA 1.580 57.939 56.100 0.431 0.000 0.952 386 R CB -0.677 29.798 30.300 0.291 0.000 0.850 386 R HN 0.261 nan 8.270 nan 0.000 0.433 387 L N 0.413 121.786 121.223 0.250 0.000 2.042 387 L HA -0.180 4.160 4.340 0.000 0.000 0.210 387 L C 2.117 179.161 176.870 0.290 0.000 1.076 387 L CA 1.522 56.491 54.840 0.214 0.000 0.749 387 L CB -0.446 41.606 42.059 -0.011 0.000 0.893 387 L HN 0.070 nan 8.230 nan 0.000 0.432 388 F N -0.757 119.227 119.950 0.056 0.000 2.126 388 F HA -0.266 4.261 4.527 0.000 0.000 0.299 388 F C 1.807 177.665 175.800 0.097 0.000 1.096 388 F CA 1.598 59.610 58.000 0.021 0.000 1.255 388 F CB -0.333 38.695 39.000 0.045 0.000 0.997 388 F HN 0.060 nan 8.300 nan 0.000 0.479 389 F N -0.540 119.621 119.950 0.352 0.000 2.558 389 F HA -0.093 4.434 4.527 0.000 0.000 0.298 389 F C 2.215 178.167 175.800 0.253 0.000 1.119 389 F CA 0.594 58.718 58.000 0.207 0.000 1.451 389 F CB -1.057 38.086 39.000 0.238 0.000 1.091 389 F HN 0.276 nan 8.300 nan 0.000 0.563 390 W N -0.046 121.451 121.300 0.328 0.000 2.381 390 W HA -0.245 4.415 4.660 0.000 0.000 0.301 390 W C 1.392 178.060 176.519 0.248 0.000 1.205 390 W CA 1.495 59.005 57.345 0.275 0.000 1.285 390 W CB -0.867 28.767 29.460 0.290 0.000 1.133 390 W HN 0.040 nan 8.180 nan 0.000 0.521 391 F N -0.020 120.039 119.950 0.182 0.000 2.234 391 F HA -0.119 4.408 4.527 0.000 0.000 0.299 391 F C 2.293 178.024 175.800 -0.116 0.000 1.087 391 F CA 1.319 59.334 58.000 0.024 0.000 1.340 391 F CB -1.597 37.362 39.000 -0.069 0.000 1.031 391 F HN -0.197 nan 8.300 nan 0.000 0.500 392 F N 0.554 120.330 119.950 -0.289 0.000 2.234 392 F HA -0.058 4.469 4.527 0.000 0.000 0.299 392 F C 2.261 177.888 175.800 -0.288 0.000 1.087 392 F CA 1.009 58.631 58.000 -0.629 0.000 1.340 392 F CB -0.659 38.011 39.000 -0.550 0.000 1.031 392 F HN -0.084 nan 8.300 nan 0.000 0.500 393 A N -0.084 122.626 122.820 -0.184 0.000 1.930 393 A HA -0.118 4.203 4.320 0.000 0.000 0.217 393 A C 2.181 179.577 177.584 -0.313 0.000 1.175 393 A CA 1.477 53.375 52.037 -0.232 0.000 0.627 393 A CB -0.610 18.293 19.000 -0.163 0.000 0.815 393 A HN 0.355 nan 8.150 nan 0.000 0.443 394 E N -0.908 119.096 120.200 -0.327 0.000 2.051 394 E HA -0.220 4.130 4.350 0.000 0.000 0.192 394 E C 1.813 178.318 176.600 -0.158 0.000 0.991 394 E CA 1.603 57.854 56.400 -0.248 0.000 0.799 394 E CB -0.632 29.000 29.700 -0.112 0.000 0.748 394 E HN 0.821 nan 8.360 nan 0.000 0.449 395 Y N 1.474 121.644 120.300 -0.215 0.000 2.128 395 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 395 Y C 2.268 177.954 175.900 -0.358 0.000 1.154 395 Y CA 1.564 59.522 58.100 -0.236 0.000 1.149 395 Y CB -0.311 37.981 38.460 -0.280 0.000 0.976 395 Y HN -0.052 nan 8.280 nan 0.000 0.505 396 L N -0.005 120.913 121.223 -0.509 0.000 2.046 396 L HA -0.217 4.123 4.340 0.000 0.000 0.208 396 L C 2.786 179.394 176.870 -0.438 0.000 1.077 396 L CA 1.621 56.126 54.840 -0.559 0.000 0.747 396 L CB -0.602 41.178 42.059 -0.465 0.000 0.896 396 L HN 0.218 nan 8.230 nan 0.000 0.432 397 R N 0.448 120.727 120.500 -0.368 0.000 2.083 397 R HA -0.170 4.170 4.340 0.000 0.000 0.237 397 R C 1.928 178.039 176.300 -0.315 0.000 1.137 397 R CA 1.906 57.806 56.100 -0.333 0.000 0.951 397 R CB -0.051 30.068 30.300 -0.300 0.000 0.851 397 R HN 0.440 nan 8.270 nan 0.000 0.434 398 N N -0.805 117.695 118.700 -0.334 0.000 2.376 398 N HA -0.091 4.649 4.740 0.000 0.000 0.177 398 N C 1.412 176.712 175.510 -0.351 0.000 1.024 398 N CA 1.128 53.995 53.050 -0.306 0.000 0.893 398 N CB -0.222 38.095 38.487 -0.283 0.000 0.980 398 N HN 0.156 nan 8.380 nan 0.000 0.439 399 T N -0.464 113.786 114.554 -0.507 0.000 3.148 399 T HA 0.174 4.524 4.350 0.000 0.000 0.253 399 T C 1.003 175.497 174.700 -0.343 0.000 1.134 399 T CA 0.746 62.537 62.100 -0.515 0.000 1.051 399 T CB -0.463 67.866 68.868 -0.898 0.000 0.959 399 T HN 0.456 nan 8.240 nan 0.000 0.525 400 G N 1.636 110.252 108.800 -0.307 0.000 2.160 400 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 400 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 400 G C 0.563 175.344 174.900 -0.198 0.000 1.022 400 G CA 0.500 45.466 45.100 -0.224 0.000 0.741 400 G HN 0.555 nan 8.290 nan 0.000 0.508 401 K N -0.082 120.163 120.400 -0.257 0.000 2.372 401 K HA 0.483 4.803 4.320 0.000 0.000 0.200 401 K C 1.173 177.695 176.600 -0.129 0.000 1.022 401 K CA 0.462 56.633 56.287 -0.193 0.000 1.125 401 K CB 0.619 32.882 32.500 -0.395 0.000 0.855 401 K HN 1.424 nan 8.250 nan 0.000 0.524 402 G N 1.612 110.246 108.800 -0.276 0.000 2.406 402 G HA2 -0.142 3.818 3.960 0.000 0.000 0.680 402 G HA3 -0.142 3.818 3.960 0.000 0.000 0.680 402 G C -2.108 172.278 174.900 -0.857 0.000 1.338 402 G CA -1.055 43.716 45.100 -0.547 0.000 0.941 402 G HN 0.140 nan 8.290 nan 0.000 0.633 403 D N -0.471 119.327 120.400 -1.004 0.000 2.308 403 D HA 0.762 5.403 4.640 0.000 0.000 0.242 403 D C -0.384 175.352 176.300 -0.941 0.000 1.059 403 D CA -0.292 53.242 54.000 -0.777 0.000 0.830 403 D CB 0.680 41.223 40.800 -0.427 0.000 1.161 403 D HN 0.379 nan 8.370 nan 0.000 0.494 404 F N 1.786 121.643 119.950 -0.155 0.000 2.603 404 F HA 0.425 4.952 4.527 0.000 0.000 0.317 404 F C 0.403 176.146 175.800 -0.095 0.000 1.066 404 F CA -1.202 56.735 58.000 -0.106 0.000 0.941 404 F CB 1.585 40.527 39.000 -0.097 0.000 1.291 404 F HN 0.179 nan 8.300 nan 0.000 0.472 405 N N 2.055 120.858 118.700 0.172 0.000 2.696 405 N HA 0.350 5.090 4.740 0.000 0.000 0.246 405 N C -2.341 173.256 175.510 0.146 0.000 1.057 405 N CA -2.246 50.879 53.050 0.125 0.000 0.867 405 N CB 1.444 39.993 38.487 0.104 0.000 1.141 405 N HN 0.137 nan 8.380 nan 0.000 0.517 406 P HA -0.031 nan 4.420 nan 0.000 0.216 406 P C 0.650 178.049 177.300 0.165 0.000 1.153 406 P CA 0.879 64.066 63.100 0.144 0.000 0.848 406 P CB 0.506 32.335 31.700 0.215 0.000 0.787 407 D N -0.858 119.676 120.400 0.224 0.000 2.354 407 D HA -0.121 4.519 4.640 0.000 0.000 0.216 407 D C 1.390 177.779 176.300 0.148 0.000 0.970 407 D CA 1.129 55.252 54.000 0.206 0.000 0.905 407 D CB 0.002 40.944 40.800 0.237 0.000 0.903 407 D HN 0.294 nan 8.370 nan 0.000 0.508 408 K N -1.206 119.271 120.400 0.129 0.000 2.511 408 K HA 0.126 4.446 4.320 0.000 0.000 0.209 408 K C 1.932 178.580 176.600 0.081 0.000 1.301 408 K CA 0.569 56.915 56.287 0.099 0.000 0.967 408 K CB 0.746 33.302 32.500 0.093 0.000 1.109 408 K HN -0.004 nan 8.250 nan 0.000 0.561 409 E N 1.001 121.250 120.200 0.081 0.000 2.127 409 E HA 0.084 4.434 4.350 0.000 0.000 0.191 409 E C 0.511 177.135 176.600 0.039 0.000 0.964 409 E CA 0.277 56.714 56.400 0.061 0.000 0.832 409 E CB 0.012 29.755 29.700 0.070 0.000 0.790 409 E HN 0.079 nan 8.360 nan 0.000 0.465 410 L N 2.357 123.599 121.223 0.031 0.000 2.305 410 L HA 0.516 4.856 4.340 0.000 0.000 0.281 410 L C 0.214 177.115 176.870 0.053 0.000 1.085 410 L CA 0.176 55.018 54.840 0.004 0.000 0.813 410 L CB 1.786 43.794 42.059 -0.085 0.000 1.157 410 L HN 0.237 nan 8.230 nan 0.000 0.436 411 T N 2.916 117.506 114.554 0.060 0.000 2.885 411 T HA 0.702 5.052 4.350 0.000 0.000 0.285 411 T C -0.238 174.513 174.700 0.085 0.000 1.019 411 T CA -0.838 61.309 62.100 0.078 0.000 1.010 411 T CB 1.080 69.980 68.868 0.054 0.000 1.022 411 T HN 0.579 nan 8.240 nan 0.000 0.466 412 M N 2.098 121.748 119.600 0.083 0.000 2.508 412 M HA 0.510 4.990 4.480 0.000 0.000 0.327 412 M C -0.598 175.662 176.300 -0.068 0.000 1.160 412 M CA -0.622 54.658 55.300 -0.033 0.000 0.980 412 M CB 2.578 35.231 32.600 0.088 0.000 1.693 412 M HN 0.672 nan 8.290 nan 0.000 0.452 413 T N 2.308 116.702 114.554 -0.267 0.000 2.930 413 T HA 0.528 4.878 4.350 0.000 0.000 0.313 413 T C -0.995 173.560 174.700 -0.242 0.000 1.019 413 T CA -0.443 61.566 62.100 -0.152 0.000 1.004 413 T CB 0.269 69.052 68.868 -0.142 0.000 0.987 413 T HN 0.247 nan 8.240 nan 0.000 0.456 414 F N 1.952 121.835 119.950 -0.112 0.000 2.384 414 F HA 0.515 5.042 4.527 0.000 0.000 0.338 414 F C 1.275 177.004 175.800 -0.117 0.000 1.103 414 F CA -0.338 57.597 58.000 -0.108 0.000 1.157 414 F CB 1.257 40.207 39.000 -0.083 0.000 1.167 414 F HN 0.307 nan 8.300 nan 0.000 0.529 415 T N 3.454 118.028 114.554 0.033 0.000 2.856 415 T HA 0.562 4.912 4.350 0.000 0.000 0.283 415 T C -0.420 174.218 174.700 -0.104 0.000 1.008 415 T CA -0.854 61.220 62.100 -0.044 0.000 0.997 415 T CB 1.243 70.073 68.868 -0.064 0.000 0.992 415 T HN 0.408 nan 8.240 nan 0.000 0.454 416 R N 1.555 121.947 120.500 -0.180 0.000 2.480 416 R HA 0.406 4.746 4.340 0.000 0.000 0.306 416 R C -0.049 176.100 176.300 -0.251 0.000 0.958 416 R CA -0.693 55.186 56.100 -0.369 0.000 0.861 416 R CB 1.306 31.259 30.300 -0.577 0.000 1.171 416 R HN 0.732 nan 8.270 nan 0.000 0.445 417 T N 0.685 115.127 114.554 -0.188 0.000 3.474 417 T HA 0.196 4.546 4.350 0.000 0.000 0.270 417 T C 0.299 175.024 174.700 0.042 0.000 1.079 417 T CA -0.439 61.646 62.100 -0.025 0.000 1.110 417 T CB 0.036 68.941 68.868 0.063 0.000 1.087 417 T HN 0.346 nan 8.240 nan 0.000 0.784 418 R N 2.877 123.328 120.500 -0.082 0.000 2.445 418 R HA 0.544 4.885 4.340 0.000 0.000 0.308 418 R C -0.185 175.973 176.300 -0.237 0.000 0.961 418 R CA -0.989 54.967 56.100 -0.240 0.000 0.862 418 R CB 1.044 31.183 30.300 -0.267 0.000 1.144 418 R HN 0.615 nan 8.270 nan 0.000 0.447 419 I N 4.325 124.712 120.570 -0.307 0.000 2.533 419 I HA -0.007 4.163 4.170 0.000 0.000 0.284 419 I C 0.358 176.415 176.117 -0.100 0.000 1.109 419 I CA 0.773 62.016 61.300 -0.095 0.000 1.412 419 I CB 0.802 38.852 38.000 0.084 0.000 1.396 419 I HN 0.480 nan 8.210 nan 0.000 0.543 420 Q N 4.718 124.475 119.800 -0.072 0.000 2.496 420 Q HA 0.305 4.646 4.340 0.000 0.000 0.286 420 Q C -0.366 175.604 176.000 -0.050 0.000 1.103 420 Q CA -0.953 54.807 55.803 -0.072 0.000 0.813 420 Q CB 2.021 30.697 28.738 -0.104 0.000 1.444 420 Q HN 0.444 nan 8.270 nan 0.000 0.443 421 N N 1.522 120.196 118.700 -0.044 0.000 3.229 421 N HA 0.016 4.756 4.740 0.000 0.000 0.275 421 N C -0.538 174.941 175.510 -0.051 0.000 1.225 421 N CA 0.133 53.165 53.050 -0.030 0.000 1.119 421 N CB 0.393 38.872 38.487 -0.012 0.000 1.392 421 N HN 0.505 nan 8.380 nan 0.000 0.520 422 D N -0.043 120.302 120.400 -0.093 0.000 2.172 422 D HA -0.168 4.472 4.640 0.000 0.000 0.196 422 D C 1.477 177.737 176.300 -0.065 0.000 0.999 422 D CA 1.150 55.044 54.000 -0.177 0.000 0.856 422 D CB -0.010 40.573 40.800 -0.362 0.000 0.934 422 D HN 0.311 nan 8.370 nan 0.000 0.453 423 S N -0.275 115.435 115.700 0.017 0.000 2.368 423 S HA -0.179 4.291 4.470 0.000 0.000 0.225 423 S C 1.815 176.439 174.600 0.040 0.000 1.030 423 S CA 1.176 59.417 58.200 0.069 0.000 0.999 423 S CB -0.004 63.235 63.200 0.066 0.000 0.844 423 S HN 0.312 nan 8.310 nan 0.000 0.459 424 E N 0.192 120.400 120.200 0.014 0.000 2.072 424 E HA -0.064 4.286 4.350 0.000 0.000 0.190 424 E C 1.951 178.552 176.600 0.002 0.000 0.982 424 E CA 0.936 57.341 56.400 0.008 0.000 0.803 424 E CB -0.099 29.601 29.700 0.000 0.000 0.755 424 E HN 0.518 nan 8.360 nan 0.000 0.453 425 I N 0.417 120.977 120.570 -0.016 0.000 2.113 425 I HA -0.276 3.894 4.170 0.000 0.000 0.238 425 I C 2.404 178.520 176.117 -0.003 0.000 1.070 425 I CA 0.762 62.049 61.300 -0.023 0.000 1.332 425 I CB -0.398 37.569 38.000 -0.057 0.000 1.044 425 I HN 0.033 nan 8.210 nan 0.000 0.402 426 V N 0.698 120.620 119.914 0.013 0.000 2.313 426 V HA -0.375 3.745 4.120 0.000 0.000 0.253 426 V C 2.512 178.633 176.094 0.045 0.000 1.070 426 V CA 2.048 64.382 62.300 0.056 0.000 1.057 426 V CB -0.832 31.072 31.823 0.134 0.000 0.653 426 V HN 0.511 nan 8.190 nan 0.000 0.450 427 Q N -0.839 118.983 119.800 0.037 0.000 2.046 427 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 427 Q C 2.558 178.569 176.000 0.018 0.000 0.975 427 Q CA 1.808 57.627 55.803 0.028 0.000 0.836 427 Q CB -0.292 28.460 28.738 0.025 0.000 0.896 427 Q HN 0.599 nan 8.270 nan 0.000 0.428 428 S N 1.140 116.847 115.700 0.012 0.000 2.370 428 S HA -0.125 4.345 4.470 0.000 0.000 0.226 428 S C 2.022 176.627 174.600 0.008 0.000 1.033 428 S CA 0.979 59.184 58.200 0.007 0.000 1.011 428 S CB -0.268 62.933 63.200 0.002 0.000 0.852 428 S HN 0.257 nan 8.310 nan 0.000 0.457 429 L N 0.741 121.969 121.223 0.010 0.000 1.994 429 L HA -0.097 4.243 4.340 0.000 0.000 0.208 429 L C 2.386 179.265 176.870 0.015 0.000 1.071 429 L CA 1.048 55.895 54.840 0.011 0.000 0.745 429 L CB -0.937 41.130 42.059 0.014 0.000 0.892 429 L HN 0.196 nan 8.230 nan 0.000 0.431 430 V N -0.169 119.757 119.914 0.020 0.000 2.324 430 V HA -0.367 3.753 4.120 0.000 0.000 0.250 430 V C 2.544 178.646 176.094 0.014 0.000 1.060 430 V CA 2.102 64.414 62.300 0.019 0.000 1.042 430 V CB -0.495 31.342 31.823 0.023 0.000 0.650 430 V HN 0.525 nan 8.190 nan 0.000 0.450 431 Q N -0.311 119.496 119.800 0.013 0.000 2.046 431 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 431 Q C 2.281 178.286 176.000 0.008 0.000 0.975 431 Q CA 1.891 57.699 55.803 0.010 0.000 0.836 431 Q CB -0.510 28.233 28.738 0.009 0.000 0.896 431 Q HN 0.653 nan 8.270 nan 0.000 0.428 432 G N -0.145 108.659 108.800 0.007 0.000 2.440 432 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 432 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 432 G C 1.405 176.309 174.900 0.006 0.000 1.154 432 G CA 1.079 46.183 45.100 0.006 0.000 0.767 432 G HN 0.294 nan 8.290 nan 0.000 0.552 433 V N 0.968 120.886 119.914 0.008 0.000 2.237 433 V HA -0.202 3.918 4.120 0.000 0.000 0.245 433 V C 3.155 179.253 176.094 0.007 0.000 1.046 433 V CA 2.453 64.758 62.300 0.008 0.000 1.007 433 V CB -1.182 30.647 31.823 0.010 0.000 0.638 433 V HN 0.399 nan 8.190 nan 0.000 0.445 434 T N 0.605 115.163 114.554 0.008 0.000 2.635 434 T HA -0.205 4.145 4.350 0.000 0.000 0.267 434 T C 1.911 176.614 174.700 0.006 0.000 1.040 434 T CA 1.810 63.914 62.100 0.007 0.000 1.156 434 T CB -0.911 67.962 68.868 0.007 0.000 0.863 434 T HN 0.643 nan 8.240 nan 0.000 0.430 435 G N 0.470 109.273 108.800 0.006 0.000 2.475 435 G HA2 0.117 4.077 3.960 0.000 0.000 0.220 435 G HA3 0.117 4.077 3.960 0.000 0.000 0.220 435 G C 1.203 176.106 174.900 0.004 0.000 1.125 435 G CA 1.030 46.133 45.100 0.005 0.000 0.755 435 G HN 1.068 nan 8.290 nan 0.000 0.565 436 G N -0.375 108.428 108.800 0.005 0.000 2.130 436 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 436 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 436 G C 0.768 175.671 174.900 0.004 0.000 0.999 436 G CA 0.272 45.374 45.100 0.004 0.000 0.686 436 G HN 0.722 nan 8.290 nan 0.000 0.515 437 I N -0.954 119.619 120.570 0.004 0.000 3.875 437 I HA 0.487 4.657 4.170 0.000 0.000 0.329 437 I C 0.977 177.096 176.117 0.003 0.000 1.295 437 I CA 0.392 61.694 61.300 0.003 0.000 1.129 437 I CB 0.130 38.132 38.000 0.003 0.000 1.008 437 I HN 0.212 nan 8.210 nan 0.000 0.413 438 M N 0.858 120.460 119.600 0.004 0.000 2.413 438 M HA 0.294 4.774 4.480 0.000 0.000 0.287 438 M C -0.672 175.631 176.300 0.005 0.000 1.186 438 M CA -0.436 54.866 55.300 0.004 0.000 0.927 438 M CB 2.953 35.556 32.600 0.004 0.000 1.715 438 M HN 0.097 nan 8.290 nan 0.000 0.478 439 S N 1.802 117.505 115.700 0.005 0.000 2.580 439 S HA 0.312 4.783 4.470 0.000 0.000 0.274 439 S C 0.608 175.212 174.600 0.007 0.000 1.329 439 S CA -0.636 57.567 58.200 0.005 0.000 1.036 439 S CB 1.579 64.782 63.200 0.005 0.000 0.919 439 S HN 0.777 nan 8.310 nan 0.000 0.515 440 K N 1.257 121.662 120.400 0.008 0.000 2.147 440 K HA -0.129 4.191 4.320 0.000 0.000 0.205 440 K C 2.018 178.624 176.600 0.010 0.000 1.049 440 K CA 1.439 57.732 56.287 0.010 0.000 0.936 440 K CB -0.146 32.360 32.500 0.010 0.000 0.722 440 K HN 0.721 nan 8.250 nan 0.000 0.446 441 E N 0.029 120.234 120.200 0.008 0.000 2.026 441 E HA -0.209 4.141 4.350 0.000 0.000 0.206 441 E C 2.000 178.604 176.600 0.006 0.000 1.028 441 E CA 2.192 58.596 56.400 0.007 0.000 0.845 441 E CB -0.166 29.537 29.700 0.006 0.000 0.772 441 E HN 0.253 nan 8.360 nan 0.000 0.462 442 T N 0.955 115.512 114.554 0.005 0.000 2.685 442 T HA -0.257 4.093 4.350 0.000 0.000 0.268 442 T C 1.898 176.599 174.700 0.003 0.000 1.034 442 T CA 1.448 63.550 62.100 0.003 0.000 1.149 442 T CB -0.380 68.489 68.868 0.002 0.000 0.860 442 T HN 0.309 nan 8.240 nan 0.000 0.449 443 A N 0.959 123.782 122.820 0.006 0.000 1.877 443 A HA -0.041 4.279 4.320 0.000 0.000 0.216 443 A C 2.637 180.228 177.584 0.011 0.000 1.186 443 A CA 1.470 53.512 52.037 0.008 0.000 0.620 443 A CB -1.080 17.927 19.000 0.012 0.000 0.822 443 A HN 0.352 nan 8.150 nan 0.000 0.443 444 V N -0.033 119.890 119.914 0.015 0.000 2.332 444 V HA -0.287 3.833 4.120 0.000 0.000 0.248 444 V C 3.029 179.131 176.094 0.014 0.000 1.055 444 V CA 2.055 64.367 62.300 0.020 0.000 1.038 444 V CB -1.211 30.623 31.823 0.019 0.000 0.651 444 V HN 0.623 nan 8.190 nan 0.000 0.450 445 A N -0.799 122.025 122.820 0.006 0.000 2.015 445 A HA -0.153 4.167 4.320 0.000 0.000 0.219 445 A C 2.289 179.868 177.584 -0.008 0.000 1.163 445 A CA 1.252 53.289 52.037 -0.000 0.000 0.646 445 A CB -0.333 18.666 19.000 -0.002 0.000 0.806 445 A HN 0.390 nan 8.150 nan 0.000 0.448 446 R N -0.193 120.302 120.500 -0.009 0.000 2.254 446 R HA 0.059 4.399 4.340 0.000 0.000 0.195 446 R C 0.268 176.550 176.300 -0.029 0.000 0.957 446 R CA -0.142 55.947 56.100 -0.020 0.000 1.024 446 R CB -0.659 29.632 30.300 -0.016 0.000 0.952 446 R HN 0.508 nan 8.270 nan 0.000 0.484 447 N N 2.426 121.118 118.700 -0.012 0.000 2.411 447 N HA -0.043 4.697 4.740 0.000 0.000 0.261 447 N C -1.894 173.577 175.510 -0.065 0.000 1.248 447 N CA -0.921 52.123 53.050 -0.011 0.000 0.885 447 N CB 1.366 39.883 38.487 0.051 0.000 1.062 447 N HN -0.083 nan 8.380 nan 0.000 0.471 448 P HA 0.039 nan 4.420 nan 0.000 0.233 448 P C 0.242 177.323 177.300 -0.365 0.000 1.167 448 P CA 0.937 63.848 63.100 -0.315 0.000 0.770 448 P CB 0.020 31.432 31.700 -0.479 0.000 0.837 449 F N -1.420 118.527 119.950 -0.004 0.000 2.692 449 F HA 0.125 4.652 4.527 0.000 0.000 0.303 449 F C 0.649 176.447 175.800 -0.003 0.000 1.114 449 F CA -0.202 57.796 58.000 -0.003 0.000 1.361 449 F CB 0.268 39.267 39.000 -0.001 0.000 1.063 449 F HN -0.344 nan 8.300 nan 0.000 0.550 450 V N 0.552 120.527 119.914 0.102 0.000 2.384 450 V HA 0.397 4.517 4.120 0.000 0.000 0.287 450 V C 0.594 176.706 176.094 0.030 0.000 1.020 450 V CA -0.069 62.271 62.300 0.066 0.000 0.850 450 V CB 1.053 32.905 31.823 0.049 0.000 0.987 450 V HN 0.300 nan 8.190 nan 0.000 0.436 451 Q N 3.135 122.954 119.800 0.032 0.000 2.042 451 Q HA 0.150 4.490 4.340 0.000 0.000 0.194 451 Q C 1.056 177.061 176.000 0.008 0.000 0.978 451 Q CA 1.242 57.054 55.803 0.015 0.000 0.828 451 Q CB -0.615 28.134 28.738 0.019 0.000 0.901 451 Q HN 0.956 nan 8.270 nan 0.000 0.461 452 D N 0.953 121.360 120.400 0.012 0.000 2.427 452 D HA 0.483 5.123 4.640 0.000 0.000 0.226 452 D C -2.098 174.208 176.300 0.010 0.000 1.076 452 D CA -1.018 52.987 54.000 0.007 0.000 0.849 452 D CB 0.872 41.676 40.800 0.007 0.000 1.052 452 D HN 0.262 nan 8.370 nan 0.000 0.515 453 P HA -0.077 nan 4.420 nan 0.000 0.219 453 P C 1.899 179.204 177.300 0.008 0.000 1.146 453 P CA 1.972 65.078 63.100 0.008 0.000 0.808 453 P CB 0.321 32.023 31.700 0.004 0.000 0.779 454 E N 0.138 120.342 120.200 0.006 0.000 2.051 454 E HA -0.222 4.128 4.350 0.000 0.000 0.192 454 E C 2.153 178.758 176.600 0.007 0.000 0.991 454 E CA 1.977 58.380 56.400 0.006 0.000 0.799 454 E CB -1.832 27.871 29.700 0.005 0.000 0.748 454 E HN 0.419 nan 8.360 nan 0.000 0.449 455 E N 0.051 120.256 120.200 0.008 0.000 2.106 455 E HA -0.004 4.346 4.350 0.000 0.000 0.192 455 E C 2.232 178.838 176.600 0.011 0.000 0.984 455 E CA 2.119 58.524 56.400 0.009 0.000 0.806 455 E CB -1.115 28.591 29.700 0.010 0.000 0.750 455 E HN 0.844 nan 8.360 nan 0.000 0.458 456 E N -0.023 120.185 120.200 0.014 0.000 2.072 456 E HA 0.205 4.555 4.350 0.000 0.000 0.190 456 E C 2.568 179.176 176.600 0.014 0.000 0.982 456 E CA 1.926 58.336 56.400 0.016 0.000 0.803 456 E CB -1.392 28.322 29.700 0.023 0.000 0.755 456 E HN 1.127 nan 8.360 nan 0.000 0.453 457 L N 0.440 121.670 121.223 0.012 0.000 2.083 457 L HA 0.442 4.782 4.340 0.000 0.000 0.209 457 L C 3.006 179.881 176.870 0.008 0.000 1.083 457 L CA 2.681 57.527 54.840 0.010 0.000 0.752 457 L CB -1.544 40.520 42.059 0.009 0.000 0.899 457 L HN 0.688 nan 8.230 nan 0.000 0.433 458 A N -0.473 122.351 122.820 0.008 0.000 1.930 458 A HA 0.107 4.427 4.320 0.000 0.000 0.215 458 A C 2.730 180.317 177.584 0.006 0.000 1.176 458 A CA 2.138 54.178 52.037 0.006 0.000 0.632 458 A CB -0.711 18.292 19.000 0.006 0.000 0.819 458 A HN 0.844 nan 8.150 nan 0.000 0.445 459 R N -0.465 120.039 120.500 0.007 0.000 2.066 459 R HA 0.049 4.389 4.340 0.000 0.000 0.232 459 R C 2.406 178.709 176.300 0.005 0.000 1.131 459 R CA 2.161 58.265 56.100 0.006 0.000 0.955 459 R CB -2.061 28.243 30.300 0.007 0.000 0.851 459 R HN 1.107 nan 8.270 nan 0.000 0.432 460 I N 0.532 121.106 120.570 0.007 0.000 2.614 460 I HA 0.151 4.321 4.170 0.000 0.000 0.258 460 I C 2.504 178.624 176.117 0.005 0.000 1.189 460 I CA 2.465 63.769 61.300 0.006 0.000 1.462 460 I CB -1.614 36.391 38.000 0.009 0.000 1.092 460 I HN 0.727 nan 8.210 nan 0.000 0.442 461 E N 0.598 120.801 120.200 0.005 0.000 2.122 461 E HA -0.003 4.347 4.350 0.000 0.000 0.190 461 E C 2.112 178.714 176.600 0.003 0.000 0.977 461 E CA 1.459 57.862 56.400 0.004 0.000 0.820 461 E CB -1.035 28.668 29.700 0.004 0.000 0.770 461 E HN 1.002 nan 8.360 nan 0.000 0.462 462 E N 0.177 120.379 120.200 0.003 0.000 2.274 462 E HA 0.086 4.437 4.350 0.000 0.000 0.194 462 E C 2.125 178.726 176.600 0.002 0.000 0.996 462 E CA 1.576 57.978 56.400 0.002 0.000 0.840 462 E CB -0.996 28.705 29.700 0.002 0.000 0.772 462 E HN 0.813 nan 8.360 nan 0.000 0.491 463 E N -0.577 119.624 120.200 0.002 0.000 2.015 463 E HA 0.024 4.374 4.350 0.000 0.000 0.191 463 E C 2.587 179.187 176.600 0.001 0.000 0.991 463 E CA 2.753 59.154 56.400 0.001 0.000 0.802 463 E CB -1.271 28.430 29.700 0.000 0.000 0.759 463 E HN 0.970 nan 8.360 nan 0.000 0.447 464 M N 1.113 120.714 119.600 0.001 0.000 2.082 464 M HA -0.112 4.368 4.480 0.000 0.000 0.258 464 M C 2.394 178.695 176.300 0.001 0.000 1.069 464 M CA 3.257 58.558 55.300 0.002 0.000 1.102 464 M CB -2.378 30.223 32.600 0.002 0.000 1.336 464 M HN 0.907 nan 8.290 nan 0.000 0.404 465 N N 0.146 118.847 118.700 0.001 0.000 2.573 465 N HA 0.175 4.915 4.740 0.000 0.000 0.187 465 N C 1.824 177.334 175.510 0.001 0.000 1.107 465 N CA 2.594 55.645 53.050 0.001 0.000 0.918 465 N CB -0.845 37.643 38.487 0.002 0.000 0.966 465 N HN 1.035 nan 8.380 nan 0.000 0.448 466 Q N -1.409 118.391 119.800 0.000 0.000 2.274 466 Q HA 0.378 4.718 4.340 0.000 0.000 0.198 466 Q C 1.768 177.768 176.000 -0.000 0.000 0.955 466 Q CA 0.868 56.671 55.803 0.000 0.000 0.859 466 Q CB -1.130 27.607 28.738 -0.000 0.000 0.956 466 Q HN 1.122 nan 8.270 nan 0.000 0.516 467 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 467 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 467 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 467 Y CB 0.000 38.460 38.460 -0.001 0.000 1.050 467 Y HN 0.000 nan 8.280 nan 0.000 0.758