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 1yp1_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASPQVSVTLQ LVVDSSMFAK YNGDAKKIVT VLDTRVNIMK SIFKPLLLLI DATA SEQUENCE TLSGIEMWTS KDLITVKPAG DLTLSLFADW RQTLLLSRIL NDNAQLQTAV DATA SEQUENCE DFRGAVVGLA FVGTMcNAKY SAGIIQDFSA IPLLMAVVMA HELGHNLGML DATA SEQUENCE HDDGYScDCD VCIMAPSLSS DPTKVFSNcS LILYEDFLSN EEPDcIDNA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.675 177.584 0.152 0.000 1.274 2 A CA 0.000 52.183 52.037 0.243 0.000 0.836 2 A CB 0.000 19.097 19.000 0.161 0.000 0.831 3 S N -0.033 115.735 115.700 0.114 0.000 2.917 3 S HA 0.240 4.709 4.470 -0.000 0.000 0.269 3 S C -2.222 172.419 174.600 0.067 0.000 1.072 3 S CA 0.365 58.612 58.200 0.078 0.000 0.967 3 S CB 0.244 63.471 63.200 0.045 0.000 0.906 3 S HN 0.578 nan 8.310 nan 0.000 0.463 4 P HA 0.132 nan 4.420 nan 0.000 0.272 4 P C -0.917 176.426 177.300 0.071 0.000 1.223 4 P CA 0.080 63.206 63.100 0.043 0.000 0.784 4 P CB 0.440 32.150 31.700 0.017 0.000 0.923 5 Q N 1.497 121.331 119.800 0.056 0.000 2.295 5 Q HA 0.312 4.652 4.340 -0.000 0.000 0.259 5 Q C -0.329 175.710 176.000 0.066 0.000 0.976 5 Q CA -0.256 55.585 55.803 0.064 0.000 0.923 5 Q CB 0.797 29.563 28.738 0.047 0.000 1.185 5 Q HN 0.394 nan 8.270 nan 0.000 0.410 6 V N 0.380 120.346 119.914 0.086 0.000 3.158 6 V HA 0.904 5.024 4.120 -0.000 0.000 0.315 6 V C -0.659 175.469 176.094 0.056 0.000 1.148 6 V CA -0.843 61.507 62.300 0.083 0.000 1.042 6 V CB 2.111 34.018 31.823 0.141 0.000 1.101 6 V HN 0.648 nan 8.190 nan 0.000 0.448 7 S N -0.083 115.641 115.700 0.040 0.000 2.543 7 S HA 0.729 5.199 4.470 -0.000 0.000 0.271 7 S C -1.497 173.103 174.600 0.000 0.000 1.148 7 S CA -0.381 57.827 58.200 0.014 0.000 0.914 7 S CB 1.758 64.968 63.200 0.016 0.000 1.096 7 S HN 1.023 nan 8.310 nan 0.000 0.471 8 V N 4.038 123.932 119.914 -0.033 0.000 2.409 8 V HA 0.478 4.598 4.120 -0.000 0.000 0.291 8 V C -0.150 175.927 176.094 -0.028 0.000 1.020 8 V CA -0.543 61.732 62.300 -0.040 0.000 0.848 8 V CB 1.897 33.656 31.823 -0.106 0.000 0.990 8 V HN 0.946 nan 8.190 nan 0.000 0.430 9 T N 6.594 121.144 114.554 -0.008 0.000 2.747 9 T HA 0.440 4.790 4.350 -0.000 0.000 0.301 9 T C -0.403 174.300 174.700 0.005 0.000 0.952 9 T CA -0.118 61.982 62.100 -0.001 0.000 0.983 9 T CB 0.560 69.431 68.868 0.005 0.000 0.930 9 T HN 0.357 nan 8.240 nan 0.000 0.494 10 L N 4.046 125.272 121.223 0.004 0.000 2.272 10 L HA 0.573 4.912 4.340 -0.000 0.000 0.289 10 L C -0.258 176.634 176.870 0.037 0.000 1.032 10 L CA -0.545 54.306 54.840 0.018 0.000 0.810 10 L CB 1.523 43.582 42.059 0.000 0.000 1.205 10 L HN 0.502 nan 8.230 nan 0.000 0.422 11 Q N 4.346 124.184 119.800 0.063 0.000 2.290 11 Q HA 0.578 4.918 4.340 -0.000 0.000 0.259 11 Q C -1.686 174.378 176.000 0.107 0.000 0.941 11 Q CA -0.190 55.661 55.803 0.081 0.000 0.912 11 Q CB 1.230 30.026 28.738 0.097 0.000 1.244 11 Q HN 0.762 nan 8.270 nan 0.000 0.441 12 L N 3.442 124.706 121.223 0.067 0.000 2.343 12 L HA 0.709 5.049 4.340 -0.000 0.000 0.275 12 L C -0.682 176.195 176.870 0.012 0.000 1.056 12 L CA -1.244 53.617 54.840 0.035 0.000 0.804 12 L CB 1.685 43.736 42.059 -0.013 0.000 1.203 12 L HN 0.415 nan 8.230 nan 0.000 0.440 13 V N 2.774 122.645 119.914 -0.071 0.000 2.577 13 V HA 0.373 4.493 4.120 -0.000 0.000 0.303 13 V C -0.345 175.481 176.094 -0.446 0.000 1.042 13 V CA -0.612 61.525 62.300 -0.273 0.000 0.872 13 V CB 2.419 34.119 31.823 -0.206 0.000 0.998 13 V HN 0.406 nan 8.190 nan 0.000 0.423 14 V N 4.907 124.531 119.914 -0.483 0.000 2.384 14 V HA 0.384 4.504 4.120 -0.000 0.000 0.287 14 V C -0.095 175.756 176.094 -0.405 0.000 1.020 14 V CA -0.661 61.433 62.300 -0.343 0.000 0.850 14 V CB 1.704 33.433 31.823 -0.157 0.000 0.987 14 V HN 1.043 nan 8.190 nan 0.000 0.436 15 D N 3.650 123.879 120.400 -0.285 0.000 2.414 15 D HA 0.139 4.779 4.640 -0.000 0.000 0.251 15 D C 1.180 177.565 176.300 0.142 0.000 1.252 15 D CA -0.324 53.658 54.000 -0.030 0.000 0.999 15 D CB 1.120 41.941 40.800 0.036 0.000 1.093 15 D HN 0.243 nan 8.370 nan 0.000 0.515 16 S N -0.589 115.247 115.700 0.227 0.000 2.368 16 S HA -0.197 4.272 4.470 -0.000 0.000 0.225 16 S C 2.007 176.726 174.600 0.199 0.000 1.030 16 S CA 1.764 60.091 58.200 0.212 0.000 0.999 16 S CB -0.551 62.743 63.200 0.158 0.000 0.844 16 S HN 0.698 nan 8.310 nan 0.000 0.459 17 S N 1.766 117.543 115.700 0.128 0.000 2.359 17 S HA -0.137 4.332 4.470 -0.000 0.000 0.224 17 S C 1.918 176.584 174.600 0.110 0.000 1.035 17 S CA 1.473 59.726 58.200 0.088 0.000 1.018 17 S CB -0.570 62.649 63.200 0.033 0.000 0.876 17 S HN 0.514 nan 8.310 nan 0.000 0.448 18 M N -0.185 119.485 119.600 0.117 0.000 2.175 18 M HA 0.037 4.517 4.480 -0.000 0.000 0.264 18 M C 1.949 178.408 176.300 0.266 0.000 1.063 18 M CA 1.550 56.953 55.300 0.171 0.000 1.119 18 M CB -0.308 32.337 32.600 0.074 0.000 1.377 18 M HN 0.373 nan 8.290 nan 0.000 0.415 19 F N 0.978 120.973 119.950 0.074 0.000 2.095 19 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 19 F C 2.255 178.124 175.800 0.114 0.000 1.104 19 F CA 1.857 59.906 58.000 0.081 0.000 1.232 19 F CB -0.721 38.316 39.000 0.061 0.000 0.987 19 F HN 0.209 nan 8.300 nan 0.000 0.475 20 A N -0.112 122.797 122.820 0.148 0.000 1.930 20 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 20 A C 2.304 179.869 177.584 -0.033 0.000 1.175 20 A CA 1.707 53.758 52.037 0.022 0.000 0.627 20 A CB -0.861 18.183 19.000 0.072 0.000 0.815 20 A HN 0.453 nan 8.150 nan 0.000 0.443 21 K N -1.578 118.830 120.400 0.014 0.000 2.152 21 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 21 K C 0.520 176.958 176.600 -0.269 0.000 1.048 21 K CA 1.459 57.689 56.287 -0.096 0.000 0.933 21 K CB -0.251 32.218 32.500 -0.052 0.000 0.721 21 K HN 0.544 nan 8.250 nan 0.000 0.447 22 Y N 1.518 121.737 120.300 -0.135 0.000 2.537 22 Y HA 0.159 4.709 4.550 -0.000 0.000 0.303 22 Y C -0.123 175.652 175.900 -0.210 0.000 1.176 22 Y CA -0.325 57.681 58.100 -0.156 0.000 1.273 22 Y CB -0.104 38.267 38.460 -0.148 0.000 1.110 22 Y HN 0.144 nan 8.280 nan 0.000 0.518 23 N N -0.240 118.368 118.700 -0.153 0.000 2.735 23 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 23 N C 1.156 176.509 175.510 -0.261 0.000 1.083 23 N CA 1.091 54.044 53.050 -0.163 0.000 0.703 23 N CB -1.475 36.941 38.487 -0.118 0.000 1.005 23 N HN 0.678 nan 8.380 nan 0.000 0.550 24 G N 0.133 108.622 108.800 -0.520 0.000 2.321 24 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.287 24 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.287 24 G C -0.331 174.158 174.900 -0.685 0.000 1.018 24 G CA 0.679 45.135 45.100 -1.073 0.000 0.855 24 G HN 0.660 nan 8.290 nan 0.000 0.507 25 D N 0.028 120.181 120.400 -0.411 0.000 2.428 25 D HA 0.618 5.258 4.640 -0.000 0.000 0.221 25 D C 1.403 177.659 176.300 -0.073 0.000 1.123 25 D CA 0.252 54.161 54.000 -0.153 0.000 0.869 25 D CB 0.655 41.414 40.800 -0.068 0.000 1.032 25 D HN 0.238 nan 8.370 nan 0.000 0.506 26 A N 4.816 127.666 122.820 0.050 0.000 1.933 26 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 26 A C 1.995 179.614 177.584 0.059 0.000 1.175 26 A CA 1.161 53.285 52.037 0.145 0.000 0.628 26 A CB -0.118 19.012 19.000 0.217 0.000 0.814 26 A HN 0.555 nan 8.150 nan 0.000 0.444 27 K N -0.383 120.040 120.400 0.038 0.000 2.097 27 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 27 K C 2.188 178.793 176.600 0.008 0.000 1.050 27 K CA 1.483 57.783 56.287 0.022 0.000 0.938 27 K CB -0.140 32.372 32.500 0.020 0.000 0.718 27 K HN 0.507 nan 8.250 nan 0.000 0.442 28 K N 1.404 121.810 120.400 0.010 0.000 2.057 28 K HA -0.101 4.218 4.320 -0.000 0.000 0.206 28 K C 2.044 178.635 176.600 -0.016 0.000 1.050 28 K CA 1.082 57.384 56.287 0.025 0.000 0.935 28 K CB -0.021 32.520 32.500 0.068 0.000 0.715 28 K HN 0.045 nan 8.250 nan 0.000 0.439 29 I N 0.740 121.265 120.570 -0.075 0.000 2.226 29 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 29 I C 2.224 178.249 176.117 -0.153 0.000 1.100 29 I CA 0.846 62.005 61.300 -0.235 0.000 1.374 29 I CB -0.204 37.677 38.000 -0.198 0.000 1.057 29 I HN -0.011 nan 8.210 nan 0.000 0.413 30 V N 0.610 120.484 119.914 -0.066 0.000 2.295 30 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 30 V C 2.525 178.593 176.094 -0.042 0.000 1.049 30 V CA 2.545 64.820 62.300 -0.042 0.000 1.024 30 V CB -0.990 30.827 31.823 -0.009 0.000 0.648 30 V HN 0.469 nan 8.190 nan 0.000 0.447 31 T N -0.031 114.504 114.554 -0.031 0.000 2.746 31 T HA -0.157 4.192 4.350 -0.000 0.000 0.267 31 T C 1.934 176.615 174.700 -0.032 0.000 1.039 31 T CA 1.622 63.710 62.100 -0.021 0.000 1.142 31 T CB -0.218 68.646 68.868 -0.007 0.000 0.866 31 T HN 0.290 nan 8.240 nan 0.000 0.444 32 V N 1.462 121.344 119.914 -0.054 0.000 2.295 32 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 32 V C 2.466 178.513 176.094 -0.079 0.000 1.049 32 V CA 1.502 63.764 62.300 -0.064 0.000 1.024 32 V CB -0.650 31.108 31.823 -0.108 0.000 0.648 32 V HN 0.437 nan 8.190 nan 0.000 0.447 33 L N -0.525 120.636 121.223 -0.102 0.000 2.109 33 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 33 L C 2.380 179.224 176.870 -0.043 0.000 1.086 33 L CA 1.353 56.145 54.840 -0.081 0.000 0.760 33 L CB -0.698 41.306 42.059 -0.092 0.000 0.910 33 L HN 0.353 nan 8.230 nan 0.000 0.437 34 D N -0.245 120.134 120.400 -0.034 0.000 2.144 34 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 34 D C 2.057 178.350 176.300 -0.012 0.000 0.984 34 D CA 1.851 55.841 54.000 -0.016 0.000 0.834 34 D CB 0.073 40.867 40.800 -0.011 0.000 0.955 34 D HN 0.332 nan 8.370 nan 0.000 0.465 35 T N 1.041 115.585 114.554 -0.017 0.000 2.746 35 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 35 T C 2.030 176.722 174.700 -0.013 0.000 1.039 35 T CA 0.915 63.007 62.100 -0.014 0.000 1.142 35 T CB -0.040 68.818 68.868 -0.017 0.000 0.866 35 T HN 0.187 nan 8.240 nan 0.000 0.444 36 R N 0.404 120.892 120.500 -0.020 0.000 2.075 36 R HA 0.028 4.367 4.340 -0.000 0.000 0.232 36 R C 2.579 178.883 176.300 0.007 0.000 1.126 36 R CA 0.850 56.941 56.100 -0.015 0.000 0.963 36 R CB -0.742 29.541 30.300 -0.030 0.000 0.858 36 R HN 0.220 nan 8.270 nan 0.000 0.435 37 V N 2.118 122.036 119.914 0.008 0.000 2.407 37 V HA -0.243 3.876 4.120 -0.000 0.000 0.248 37 V C 1.701 177.817 176.094 0.036 0.000 1.055 37 V CA 1.689 64.005 62.300 0.027 0.000 1.049 37 V CB -0.568 31.264 31.823 0.016 0.000 0.662 37 V HN 0.331 nan 8.190 nan 0.000 0.455 38 N N 0.231 118.944 118.700 0.022 0.000 2.149 38 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 38 N C 1.701 177.228 175.510 0.029 0.000 1.019 38 N CA 1.557 54.621 53.050 0.024 0.000 0.857 38 N CB -0.297 38.197 38.487 0.013 0.000 0.997 38 N HN 0.463 nan 8.380 nan 0.000 0.426 39 I N 0.517 121.099 120.570 0.021 0.000 2.353 39 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 39 I C 2.146 178.285 176.117 0.036 0.000 1.119 39 I CA 0.641 61.948 61.300 0.012 0.000 1.417 39 I CB -0.163 37.833 38.000 -0.007 0.000 1.078 39 I HN 0.057 nan 8.210 nan 0.000 0.421 40 M N 0.448 120.091 119.600 0.072 0.000 2.149 40 M HA -0.243 4.237 4.480 -0.000 0.000 0.261 40 M C 2.207 178.651 176.300 0.240 0.000 1.064 40 M CA 1.873 57.273 55.300 0.167 0.000 1.102 40 M CB -0.423 32.294 32.600 0.195 0.000 1.369 40 M HN 0.128 nan 8.290 nan 0.000 0.408 41 K N -0.364 120.127 120.400 0.153 0.000 2.097 41 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 41 K C 2.069 178.749 176.600 0.133 0.000 1.049 41 K CA 1.535 57.913 56.287 0.151 0.000 0.933 41 K CB -0.176 32.375 32.500 0.086 0.000 0.717 41 K HN 0.229 nan 8.250 nan 0.000 0.442 42 S N 1.345 117.090 115.700 0.075 0.000 2.383 42 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 42 S C 1.975 176.580 174.600 0.009 0.000 1.026 42 S CA 0.877 59.099 58.200 0.036 0.000 0.981 42 S CB -0.178 63.025 63.200 0.006 0.000 0.818 42 S HN 0.199 nan 8.310 nan 0.000 0.472 43 I N 0.208 120.759 120.570 -0.032 0.000 2.226 43 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 43 I C 1.521 177.518 176.117 -0.199 0.000 1.100 43 I CA 1.417 62.592 61.300 -0.208 0.000 1.374 43 I CB -0.262 37.524 38.000 -0.358 0.000 1.057 43 I HN 0.224 nan 8.210 nan 0.000 0.413 44 F N 0.604 120.624 119.950 0.117 0.000 2.743 44 F HA 0.016 4.543 4.527 -0.000 0.000 0.297 44 F C 2.311 178.150 175.800 0.064 0.000 1.131 44 F CA 0.427 58.499 58.000 0.121 0.000 1.426 44 F CB -0.249 38.783 39.000 0.054 0.000 1.116 44 F HN -0.091 nan 8.300 nan 0.000 0.583 45 K N 1.293 121.795 120.400 0.171 0.000 2.059 45 K HA -0.205 4.114 4.320 -0.000 0.000 0.212 45 K C -0.806 175.853 176.600 0.098 0.000 1.050 45 K CA 1.868 58.225 56.287 0.116 0.000 0.927 45 K CB -1.205 31.341 32.500 0.076 0.000 0.714 45 K HN 0.123 nan 8.250 nan 0.000 0.447 46 P HA -0.135 nan 4.420 nan 0.000 0.219 46 P C 0.676 178.026 177.300 0.084 0.000 1.146 46 P CA 1.114 64.261 63.100 0.078 0.000 0.808 46 P CB 0.072 31.821 31.700 0.081 0.000 0.779 47 L N -1.766 119.509 121.223 0.087 0.000 2.611 47 L HA 0.163 4.503 4.340 -0.000 0.000 0.229 47 L C 0.570 177.528 176.870 0.147 0.000 1.137 47 L CA -0.292 54.602 54.840 0.090 0.000 0.901 47 L CB -0.354 41.655 42.059 -0.084 0.000 1.098 47 L HN -0.118 nan 8.230 nan 0.000 0.456 48 L N 0.680 121.977 121.223 0.123 0.000 3.865 48 L HA -0.222 4.118 4.340 -0.000 0.000 0.408 48 L C -0.289 176.653 176.870 0.120 0.000 1.209 48 L CA 0.816 55.724 54.840 0.114 0.000 0.940 48 L CB -1.024 41.100 42.059 0.108 0.000 1.971 48 L HN 0.244 nan 8.230 nan 0.000 0.899 49 L N 0.383 121.681 121.223 0.126 0.000 2.298 49 L HA 0.597 4.937 4.340 -0.000 0.000 0.284 49 L C -0.199 176.713 176.870 0.069 0.000 1.013 49 L CA -0.885 54.006 54.840 0.086 0.000 0.824 49 L CB 1.109 43.184 42.059 0.026 0.000 1.221 49 L HN 0.199 nan 8.230 nan 0.000 0.418 50 L N 6.419 127.665 121.223 0.038 0.000 2.305 50 L HA 0.477 4.816 4.340 -0.000 0.000 0.281 50 L C -0.622 176.239 176.870 -0.014 0.000 1.085 50 L CA 0.307 55.165 54.840 0.029 0.000 0.813 50 L CB 0.951 43.028 42.059 0.029 0.000 1.157 50 L HN 0.487 nan 8.230 nan 0.000 0.436 51 I N 4.466 125.031 120.570 -0.008 0.000 2.339 51 I HA 0.289 4.458 4.170 -0.000 0.000 0.290 51 I C -0.086 176.026 176.117 -0.008 0.000 0.994 51 I CA -0.343 60.933 61.300 -0.040 0.000 1.191 51 I CB 1.690 39.666 38.000 -0.041 0.000 1.343 51 I HN 0.582 nan 8.210 nan 0.000 0.458 52 T N 7.342 121.889 114.554 -0.011 0.000 2.841 52 T HA 0.525 4.875 4.350 -0.000 0.000 0.283 52 T C -0.578 174.124 174.700 0.003 0.000 1.000 52 T CA -0.529 61.572 62.100 0.002 0.000 0.977 52 T CB 0.931 69.802 68.868 0.005 0.000 0.979 52 T HN 0.314 nan 8.240 nan 0.000 0.446 53 L N 4.561 125.789 121.223 0.008 0.000 2.281 53 L HA 0.283 4.623 4.340 -0.000 0.000 0.285 53 L C 1.729 178.608 176.870 0.015 0.000 1.074 53 L CA -0.447 54.400 54.840 0.012 0.000 0.817 53 L CB 1.512 43.578 42.059 0.011 0.000 1.168 53 L HN 0.907 nan 8.230 nan 0.000 0.434 54 S N 1.246 116.957 115.700 0.019 0.000 2.527 54 S HA 0.271 4.741 4.470 -0.000 0.000 0.222 54 S C 0.712 175.327 174.600 0.026 0.000 0.985 54 S CA 0.209 58.421 58.200 0.020 0.000 0.921 54 S CB 0.307 63.519 63.200 0.020 0.000 0.772 54 S HN 0.897 nan 8.310 nan 0.000 0.529 55 G N 0.029 108.846 108.800 0.029 0.000 2.336 55 G HA2 0.396 4.356 3.960 -0.000 0.000 0.300 55 G HA3 0.396 4.356 3.960 -0.000 0.000 0.300 55 G C -1.940 172.978 174.900 0.030 0.000 1.375 55 G CA -1.040 44.079 45.100 0.032 0.000 0.885 55 G HN 0.265 nan 8.290 nan 0.000 0.599 56 I N 1.040 121.624 120.570 0.024 0.000 2.466 56 I HA 0.302 4.472 4.170 -0.000 0.000 0.279 56 I C -0.100 176.022 176.117 0.008 0.000 1.033 56 I CA -0.434 60.869 61.300 0.005 0.000 1.123 56 I CB 1.846 39.839 38.000 -0.012 0.000 1.237 56 I HN 0.622 nan 8.210 nan 0.000 0.460 57 E N 7.508 127.714 120.200 0.009 0.000 2.194 57 E HA 0.424 4.773 4.350 -0.000 0.000 0.284 57 E C -0.936 175.608 176.600 -0.094 0.000 1.035 57 E CA -0.472 55.943 56.400 0.026 0.000 0.836 57 E CB 0.953 30.736 29.700 0.139 0.000 1.070 57 E HN 0.496 nan 8.360 nan 0.000 0.401 58 M N 4.345 123.917 119.600 -0.048 0.000 2.205 58 M HA 0.235 4.715 4.480 -0.000 0.000 0.344 58 M C -1.072 175.202 176.300 -0.044 0.000 1.085 58 M CA -0.760 54.467 55.300 -0.121 0.000 1.001 58 M CB 1.069 33.614 32.600 -0.092 0.000 1.626 58 M HN 0.533 nan 8.290 nan 0.000 0.442 59 W N 3.630 124.801 121.300 -0.215 0.000 1.664 59 W HA 0.187 4.847 4.660 -0.000 0.000 0.428 59 W C 1.414 177.694 176.519 -0.398 0.000 0.726 59 W CA -0.524 56.685 57.345 -0.227 0.000 1.774 59 W CB -1.179 28.185 29.460 -0.160 0.000 1.801 59 W HN 0.732 nan 8.180 nan 0.000 0.243 60 T N -2.990 111.315 114.554 -0.414 0.000 2.867 60 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 60 T C 1.688 176.223 174.700 -0.275 0.000 1.057 60 T CA 1.724 63.326 62.100 -0.831 0.000 1.136 60 T CB 0.139 68.564 68.868 -0.738 0.000 0.874 60 T HN 0.058 nan 8.240 nan 0.000 0.466 61 S N 1.197 116.817 115.700 -0.133 0.000 2.502 61 S HA 0.254 4.724 4.470 -0.000 0.000 0.228 61 S C 0.428 174.999 174.600 -0.048 0.000 1.061 61 S CA -0.084 58.082 58.200 -0.057 0.000 0.935 61 S CB 0.107 63.279 63.200 -0.048 0.000 0.809 61 S HN 0.857 nan 8.310 nan 0.000 0.510 62 K N 0.481 120.832 120.400 -0.082 0.000 2.587 62 K HA 0.388 4.708 4.320 -0.000 0.000 0.276 62 K C -2.502 173.955 176.600 -0.239 0.000 0.956 62 K CA -0.900 55.318 56.287 -0.115 0.000 0.857 62 K CB 0.775 33.194 32.500 -0.135 0.000 1.431 62 K HN -0.265 nan 8.250 nan 0.000 0.420 63 D N 2.067 122.338 120.400 -0.216 0.000 2.390 63 D HA 0.127 4.767 4.640 -0.000 0.000 0.249 63 D C 0.777 176.574 176.300 -0.838 0.000 1.144 63 D CA -0.142 53.615 54.000 -0.404 0.000 0.880 63 D CB 1.077 41.835 40.800 -0.069 0.000 1.182 63 D HN 0.503 nan 8.370 nan 0.000 0.451 64 L N 2.437 122.581 121.223 -1.798 0.000 2.591 64 L HA 0.185 4.525 4.340 -0.000 0.000 0.228 64 L C 0.919 177.326 176.870 -0.770 0.000 1.133 64 L CA 0.302 54.407 54.840 -1.224 0.000 0.880 64 L CB -0.483 40.765 42.059 -1.351 0.000 1.033 64 L HN 0.385 nan 8.230 nan 0.000 0.450 65 I N -5.663 114.536 120.570 -0.618 0.000 3.191 65 I HA 0.428 4.597 4.170 -0.000 0.000 0.313 65 I C -0.542 175.535 176.117 -0.067 0.000 1.193 65 I CA -0.687 60.506 61.300 -0.179 0.000 0.968 65 I CB 2.117 40.135 38.000 0.030 0.000 1.262 65 I HN -0.374 nan 8.210 nan 0.000 0.456 66 T N 2.973 117.537 114.554 0.017 0.000 2.729 66 T HA 0.371 4.720 4.350 -0.000 0.000 0.296 66 T C -0.079 174.679 174.700 0.097 0.000 0.928 66 T CA -0.322 61.802 62.100 0.041 0.000 1.045 66 T CB 0.768 69.660 68.868 0.041 0.000 0.902 66 T HN 0.379 nan 8.240 nan 0.000 0.500 67 V N 5.969 125.950 119.914 0.111 0.000 2.372 67 V HA 0.209 4.329 4.120 -0.000 0.000 0.261 67 V C 0.503 176.671 176.094 0.123 0.000 1.055 67 V CA -0.415 61.971 62.300 0.142 0.000 0.930 67 V CB -0.303 31.599 31.823 0.131 0.000 1.031 67 V HN 0.719 nan 8.190 nan 0.000 0.479 68 K N 5.764 126.258 120.400 0.156 0.000 2.123 68 K HA 0.400 4.720 4.320 -0.000 0.000 0.259 68 K C -1.902 174.827 176.600 0.215 0.000 0.960 68 K CA -1.780 54.593 56.287 0.142 0.000 0.872 68 K CB 1.490 34.062 32.500 0.120 0.000 1.079 68 K HN 0.160 nan 8.250 nan 0.000 0.440 69 P HA -0.162 nan 4.420 nan 0.000 0.221 69 P C -0.413 177.065 177.300 0.297 0.000 1.145 69 P CA 0.907 64.137 63.100 0.216 0.000 0.795 69 P CB 0.236 31.996 31.700 0.101 0.000 0.775 70 A N 0.039 122.968 122.820 0.182 0.000 2.544 70 A HA 0.408 4.728 4.320 -0.000 0.000 0.301 70 A C 1.886 179.501 177.584 0.052 0.000 1.368 70 A CA 0.198 52.299 52.037 0.106 0.000 1.045 70 A CB -0.801 18.241 19.000 0.069 0.000 1.129 70 A HN 0.221 nan 8.150 nan 0.000 0.540 71 G N 1.736 110.485 108.800 -0.085 0.000 2.513 71 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.219 71 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.219 71 G C 0.990 175.737 174.900 -0.256 0.000 1.160 71 G CA 1.330 46.157 45.100 -0.455 0.000 0.767 71 G HN 0.745 nan 8.290 nan 0.000 0.571 72 D N 0.665 120.975 120.400 -0.151 0.000 2.116 72 D HA -0.130 4.510 4.640 -0.000 0.000 0.193 72 D C 2.638 178.933 176.300 -0.008 0.000 0.998 72 D CA 1.028 54.976 54.000 -0.086 0.000 0.836 72 D CB -0.237 40.540 40.800 -0.039 0.000 0.951 72 D HN 0.350 nan 8.370 nan 0.000 0.449 73 L N 0.745 121.982 121.223 0.023 0.000 2.056 73 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 73 L C 2.709 179.642 176.870 0.106 0.000 1.078 73 L CA 1.100 55.985 54.840 0.075 0.000 0.749 73 L CB -0.883 41.221 42.059 0.076 0.000 0.901 73 L HN -0.004 nan 8.230 nan 0.000 0.433 74 T N 0.556 115.162 114.554 0.086 0.000 2.746 74 T HA -0.168 4.181 4.350 -0.000 0.000 0.267 74 T C 1.860 176.658 174.700 0.165 0.000 1.039 74 T CA 1.290 63.474 62.100 0.139 0.000 1.142 74 T CB -0.226 68.745 68.868 0.172 0.000 0.866 74 T HN 0.134 nan 8.240 nan 0.000 0.444 75 L N 1.151 122.408 121.223 0.057 0.000 2.046 75 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 75 L C 2.581 179.625 176.870 0.291 0.000 1.077 75 L CA 1.917 56.809 54.840 0.087 0.000 0.747 75 L CB -1.078 40.854 42.059 -0.211 0.000 0.896 75 L HN 0.184 nan 8.230 nan 0.000 0.432 76 S N -0.777 115.095 115.700 0.286 0.000 2.353 76 S HA -0.200 4.270 4.470 -0.000 0.000 0.222 76 S C 2.072 176.871 174.600 0.332 0.000 1.035 76 S CA 1.837 60.272 58.200 0.392 0.000 1.025 76 S CB -0.485 62.886 63.200 0.284 0.000 0.902 76 S HN 0.501 nan 8.310 nan 0.000 0.440 77 L N -0.246 121.146 121.223 0.282 0.000 2.046 77 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 77 L C 2.375 179.468 176.870 0.372 0.000 1.077 77 L CA 1.746 56.751 54.840 0.276 0.000 0.747 77 L CB -0.603 41.596 42.059 0.233 0.000 0.896 77 L HN 0.387 nan 8.230 nan 0.000 0.432 78 F N 0.758 120.873 119.950 0.274 0.000 2.102 78 F HA -0.204 4.322 4.527 -0.000 0.000 0.298 78 F C 2.439 178.491 175.800 0.420 0.000 1.105 78 F CA 1.211 59.424 58.000 0.356 0.000 1.239 78 F CB -0.376 38.782 39.000 0.263 0.000 0.991 78 F HN -0.005 nan 8.300 nan 0.000 0.474 79 A N -0.354 122.664 122.820 0.330 0.000 1.902 79 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 79 A C 1.943 179.572 177.584 0.076 0.000 1.181 79 A CA 2.092 54.262 52.037 0.222 0.000 0.623 79 A CB -1.225 18.087 19.000 0.521 0.000 0.818 79 A HN 0.494 nan 8.150 nan 0.000 0.443 80 D N -1.763 118.722 120.400 0.141 0.000 2.097 80 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 80 D C 1.643 177.970 176.300 0.045 0.000 0.984 80 D CA 1.483 55.523 54.000 0.066 0.000 0.826 80 D CB -0.361 40.508 40.800 0.115 0.000 0.973 80 D HN 0.610 nan 8.370 nan 0.000 0.460 81 W N 1.768 123.041 121.300 -0.046 0.000 2.342 81 W HA -0.140 4.520 4.660 -0.000 0.000 0.297 81 W C 2.404 178.851 176.519 -0.120 0.000 1.213 81 W CA 1.918 59.231 57.345 -0.055 0.000 1.251 81 W CB -0.291 29.177 29.460 0.014 0.000 1.136 81 W HN -0.105 nan 8.180 nan 0.000 0.526 82 R N 0.442 120.735 120.500 -0.345 0.000 2.073 82 R HA -0.232 4.107 4.340 -0.000 0.000 0.234 82 R C 2.398 178.439 176.300 -0.431 0.000 1.134 82 R CA 2.053 57.811 56.100 -0.569 0.000 0.952 82 R CB -0.900 29.177 30.300 -0.372 0.000 0.850 82 R HN 0.382 nan 8.270 nan 0.000 0.433 83 Q N -0.096 119.536 119.800 -0.279 0.000 2.002 83 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 83 Q C 1.922 177.784 176.000 -0.230 0.000 0.988 83 Q CA 2.659 58.326 55.803 -0.227 0.000 0.843 83 Q CB -0.130 28.491 28.738 -0.195 0.000 0.908 83 Q HN 0.564 nan 8.270 nan 0.000 0.420 84 T N -2.212 112.210 114.554 -0.220 0.000 3.014 84 T HA 0.051 4.401 4.350 -0.000 0.000 0.263 84 T C 1.746 176.300 174.700 -0.243 0.000 1.078 84 T CA 0.718 62.706 62.100 -0.186 0.000 1.135 84 T CB 0.076 68.879 68.868 -0.107 0.000 0.895 84 T HN 0.249 nan 8.240 nan 0.000 0.480 85 L N -1.119 119.843 121.223 -0.435 0.000 2.588 85 L HA 0.404 4.743 4.340 -0.000 0.000 0.194 85 L C 2.287 178.816 176.870 -0.569 0.000 1.070 85 L CA 0.103 54.659 54.840 -0.474 0.000 0.852 85 L CB -0.541 41.221 42.059 -0.494 0.000 1.199 85 L HN 0.176 nan 8.230 nan 0.000 0.486 86 L N 0.930 121.570 121.223 -0.972 0.000 2.017 86 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 86 L C 2.284 178.941 176.870 -0.354 0.000 1.073 86 L CA 1.794 56.213 54.840 -0.702 0.000 0.745 86 L CB -0.516 40.990 42.059 -0.923 0.000 0.894 86 L HN 0.111 nan 8.230 nan 0.000 0.432 87 L N -0.873 120.155 121.223 -0.324 0.000 2.353 87 L HA -0.175 4.164 4.340 -0.000 0.000 0.220 87 L C 2.245 179.028 176.870 -0.146 0.000 1.133 87 L CA 0.951 55.675 54.840 -0.195 0.000 0.798 87 L CB -0.463 41.492 42.059 -0.174 0.000 0.922 87 L HN 0.261 nan 8.230 nan 0.000 0.445 88 S N -0.609 114.996 115.700 -0.158 0.000 2.481 88 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 88 S C 1.845 176.397 174.600 -0.080 0.000 0.996 88 S CA 0.810 58.945 58.200 -0.108 0.000 0.942 88 S CB 0.021 63.157 63.200 -0.107 0.000 0.768 88 S HN 0.489 nan 8.310 nan 0.000 0.520 89 R N -0.173 120.276 120.500 -0.086 0.000 2.194 89 R HA 0.394 4.734 4.340 -0.000 0.000 0.194 89 R C 0.018 176.297 176.300 -0.034 0.000 0.985 89 R CA 0.410 56.483 56.100 -0.047 0.000 1.104 89 R CB 0.476 30.760 30.300 -0.026 0.000 1.092 89 R HN 0.256 nan 8.270 nan 0.000 0.555 90 I N 2.731 123.271 120.570 -0.050 0.000 2.448 90 I HA 0.193 4.363 4.170 -0.000 0.000 0.281 90 I C -0.985 175.106 176.117 -0.043 0.000 1.027 90 I CA -1.044 60.239 61.300 -0.028 0.000 1.111 90 I CB 2.097 40.096 38.000 -0.001 0.000 1.236 90 I HN -0.021 nan 8.210 nan 0.000 0.452 91 L N 7.970 129.174 121.223 -0.031 0.000 2.416 91 L HA 0.333 4.673 4.340 -0.000 0.000 0.272 91 L C -0.294 176.564 176.870 -0.019 0.000 1.161 91 L CA 0.717 55.537 54.840 -0.032 0.000 0.845 91 L CB 0.257 42.301 42.059 -0.024 0.000 1.119 91 L HN 0.853 nan 8.230 nan 0.000 0.464 92 N N 0.586 119.274 118.700 -0.020 0.000 2.859 92 N HA 0.324 5.064 4.740 -0.000 0.000 0.250 92 N C -0.817 174.693 175.510 -0.000 0.000 1.341 92 N CA -0.696 52.352 53.050 -0.003 0.000 0.881 92 N CB 0.794 39.285 38.487 0.008 0.000 1.516 92 N HN 0.392 nan 8.380 nan 0.000 0.503 93 D N -0.748 119.659 120.400 0.012 0.000 2.333 93 D HA 0.098 4.738 4.640 -0.000 0.000 0.208 93 D C -0.452 175.871 176.300 0.039 0.000 0.984 93 D CA 1.074 55.088 54.000 0.023 0.000 0.873 93 D CB -0.262 40.553 40.800 0.024 0.000 0.935 93 D HN 0.633 nan 8.370 nan 0.000 0.521 94 N N -0.762 117.964 118.700 0.044 0.000 2.710 94 N HA 0.412 5.151 4.740 -0.000 0.000 0.257 94 N C -2.087 173.485 175.510 0.103 0.000 1.140 94 N CA -0.446 52.651 53.050 0.078 0.000 0.953 94 N CB 1.568 40.096 38.487 0.068 0.000 1.664 94 N HN -0.100 nan 8.380 nan 0.000 0.497 95 A N 1.853 124.777 122.820 0.173 0.000 2.401 95 A HA 0.716 5.036 4.320 -0.000 0.000 0.310 95 A C -1.282 176.553 177.584 0.419 0.000 1.075 95 A CA -0.458 51.741 52.037 0.270 0.000 0.746 95 A CB 1.788 20.959 19.000 0.284 0.000 1.277 95 A HN 0.601 nan 8.150 nan 0.000 0.425 96 Q N 1.274 121.266 119.800 0.321 0.000 2.290 96 Q HA 0.490 4.829 4.340 -0.000 0.000 0.269 96 Q C -1.689 174.265 176.000 -0.076 0.000 1.016 96 Q CA -0.729 55.170 55.803 0.160 0.000 0.754 96 Q CB 1.768 30.558 28.738 0.087 0.000 1.247 96 Q HN 0.769 nan 8.270 nan 0.000 0.451 97 L N 3.609 124.512 121.223 -0.532 0.000 2.380 97 L HA 0.241 4.581 4.340 -0.000 0.000 0.273 97 L C -1.034 175.629 176.870 -0.345 0.000 1.138 97 L CA 0.515 54.901 54.840 -0.756 0.000 0.832 97 L CB 0.965 42.182 42.059 -1.403 0.000 1.124 97 L HN 0.530 nan 8.230 nan 0.000 0.454 98 Q N 4.200 123.831 119.800 -0.282 0.000 2.333 98 Q HA 0.448 4.787 4.340 -0.000 0.000 0.268 98 Q C -0.589 175.316 176.000 -0.158 0.000 1.007 98 Q CA -0.276 55.431 55.803 -0.160 0.000 0.810 98 Q CB 1.718 30.368 28.738 -0.148 0.000 1.264 98 Q HN 0.723 nan 8.270 nan 0.000 0.452 99 T N -0.650 113.846 114.554 -0.097 0.000 2.903 99 T HA 0.628 4.978 4.350 -0.000 0.000 0.299 99 T C -0.213 174.427 174.700 -0.099 0.000 1.093 99 T CA -0.036 62.004 62.100 -0.100 0.000 1.002 99 T CB 1.394 70.193 68.868 -0.115 0.000 1.127 99 T HN 0.484 nan 8.240 nan 0.000 0.488 100 A N 2.978 125.758 122.820 -0.066 0.000 2.275 100 A HA 0.467 4.787 4.320 -0.000 0.000 0.212 100 A C 0.699 178.200 177.584 -0.139 0.000 1.201 100 A CA -0.024 51.977 52.037 -0.060 0.000 0.843 100 A CB -0.157 18.846 19.000 0.006 0.000 0.873 100 A HN 0.664 nan 8.150 nan 0.000 0.492 101 V N 1.850 121.627 119.914 -0.228 0.000 2.529 101 V HA 0.024 4.143 4.120 -0.000 0.000 0.292 101 V C -0.004 175.784 176.094 -0.510 0.000 1.028 101 V CA -0.047 62.072 62.300 -0.303 0.000 1.074 101 V CB 0.869 32.518 31.823 -0.289 0.000 0.958 101 V HN 0.494 nan 8.190 nan 0.000 0.481 102 D N 5.313 125.532 120.400 -0.302 0.000 2.352 102 D HA 0.211 4.851 4.640 -0.000 0.000 0.245 102 D C -0.018 176.164 176.300 -0.196 0.000 1.224 102 D CA -0.105 53.749 54.000 -0.243 0.000 0.879 102 D CB 0.055 40.797 40.800 -0.097 0.000 1.057 102 D HN 0.296 nan 8.370 nan 0.000 0.491 103 F N 2.402 122.354 119.950 0.002 0.000 2.545 103 F HA 0.165 4.692 4.527 -0.000 0.000 0.348 103 F C 1.690 177.484 175.800 -0.011 0.000 1.163 103 F CA -0.387 57.609 58.000 -0.006 0.000 1.331 103 F CB 0.594 39.584 39.000 -0.017 0.000 1.138 103 F HN 0.087 nan 8.300 nan 0.000 0.602 104 R N 1.326 121.948 120.500 0.203 0.000 2.590 104 R HA 0.430 4.769 4.340 -0.000 0.000 0.274 104 R C 0.622 176.969 176.300 0.078 0.000 1.061 104 R CA 0.700 56.860 56.100 0.101 0.000 1.081 104 R CB 0.155 30.501 30.300 0.077 0.000 0.984 104 R HN 0.926 nan 8.270 nan 0.000 0.448 105 G N 0.977 109.803 108.800 0.043 0.000 2.584 105 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.229 105 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.229 105 G C 0.146 175.054 174.900 0.014 0.000 1.320 105 G CA -0.195 44.917 45.100 0.021 0.000 0.891 105 G HN 0.720 nan 8.290 nan 0.000 0.573 106 A N -0.904 121.910 122.820 -0.011 0.000 2.345 106 A HA 0.618 4.938 4.320 -0.000 0.000 0.225 106 A C 1.060 178.607 177.584 -0.062 0.000 1.243 106 A CA 1.121 53.132 52.037 -0.042 0.000 0.875 106 A CB 0.048 19.012 19.000 -0.059 0.000 0.929 106 A HN 1.632 nan 8.150 nan 0.000 0.502 107 V N 1.424 121.326 119.914 -0.020 0.000 2.529 107 V HA 0.083 4.203 4.120 -0.000 0.000 0.292 107 V C 1.333 177.454 176.094 0.044 0.000 1.028 107 V CA 0.883 63.164 62.300 -0.032 0.000 1.074 107 V CB 1.096 32.886 31.823 -0.055 0.000 0.958 107 V HN 0.524 nan 8.190 nan 0.000 0.481 108 V N 1.785 121.669 119.914 -0.050 0.000 3.432 108 V HA 0.762 4.881 4.120 -0.000 0.000 0.298 108 V C 0.545 176.724 176.094 0.141 0.000 1.464 108 V CA 0.524 62.834 62.300 0.015 0.000 1.046 108 V CB 0.202 31.706 31.823 -0.533 0.000 0.887 108 V HN 0.938 nan 8.190 nan 0.000 0.441 109 G N 0.112 108.929 108.800 0.028 0.000 2.667 109 G HA2 0.641 4.601 3.960 -0.000 0.000 0.294 109 G HA3 0.641 4.601 3.960 -0.000 0.000 0.294 109 G C -2.375 172.480 174.900 -0.074 0.000 1.467 109 G CA -0.579 44.535 45.100 0.024 0.000 0.852 109 G HN 0.301 nan 8.290 nan 0.000 0.521 110 L N 0.270 121.430 121.223 -0.105 0.000 2.506 110 L HA 0.947 5.286 4.340 -0.000 0.000 0.257 110 L C -0.416 176.374 176.870 -0.133 0.000 0.964 110 L CA -0.042 54.708 54.840 -0.151 0.000 0.836 110 L CB 2.153 44.030 42.059 -0.304 0.000 1.384 110 L HN 1.666 nan 8.230 nan 0.000 0.410 111 A N 2.210 124.930 122.820 -0.166 0.000 2.610 111 A HA 0.763 5.082 4.320 -0.000 0.000 0.291 111 A C -1.757 175.666 177.584 -0.269 0.000 1.086 111 A CA -0.518 51.423 52.037 -0.160 0.000 0.677 111 A CB 0.773 19.809 19.000 0.061 0.000 1.278 111 A HN 0.430 nan 8.150 nan 0.000 0.414 112 F N 0.538 120.511 119.950 0.039 0.000 2.375 112 F HA 0.492 5.019 4.527 -0.000 0.000 0.333 112 F C 0.577 176.358 175.800 -0.031 0.000 1.104 112 F CA -0.433 57.553 58.000 -0.023 0.000 1.149 112 F CB 1.671 40.670 39.000 -0.001 0.000 1.190 112 F HN 0.293 nan 8.300 nan 0.000 0.533 113 V N 1.918 121.893 119.914 0.103 0.000 2.498 113 V HA 0.431 4.551 4.120 -0.000 0.000 0.279 113 V C 0.677 176.795 176.094 0.040 0.000 1.048 113 V CA -0.371 61.941 62.300 0.020 0.000 0.967 113 V CB 0.564 32.344 31.823 -0.071 0.000 0.988 113 V HN 1.043 nan 8.190 nan 0.000 0.473 114 G N 3.929 112.706 108.800 -0.038 0.000 2.249 114 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.273 114 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.273 114 G C 0.536 175.549 174.900 0.189 0.000 1.036 114 G CA 0.599 45.681 45.100 -0.031 0.000 0.824 114 G HN 1.186 nan 8.290 nan 0.000 0.504 115 T N -3.307 111.331 114.554 0.140 0.000 3.092 115 T HA 0.522 4.872 4.350 -0.000 0.000 0.258 115 T C 1.093 175.928 174.700 0.226 0.000 1.031 115 T CA 0.544 62.778 62.100 0.223 0.000 0.925 115 T CB 0.321 69.342 68.868 0.256 0.000 1.036 115 T HN 0.596 nan 8.240 nan 0.000 0.544 116 M N 1.885 121.609 119.600 0.207 0.000 2.255 116 M HA 0.201 4.681 4.480 -0.000 0.000 0.356 116 M C 0.769 177.206 176.300 0.228 0.000 1.338 116 M CA -0.214 55.210 55.300 0.207 0.000 0.962 116 M CB -1.230 31.499 32.600 0.215 0.000 1.877 116 M HN 0.541 nan 8.290 nan 0.000 0.463 117 c N 1.139 119.822 118.600 0.139 0.000 5.851 117 c HA -0.196 4.374 4.570 -0.000 0.000 0.284 117 c C 0.816 174.942 174.090 0.061 0.000 2.047 117 c CA 0.359 56.742 56.329 0.090 0.000 1.805 117 c CB -2.616 39.948 42.510 0.090 0.000 2.836 117 c HN 0.993 nan 8.230 nan 0.000 0.468 118 N N 1.207 119.958 118.700 0.085 0.000 2.440 118 N HA 0.328 5.068 4.740 -0.000 0.000 0.265 118 N C 1.006 176.497 175.510 -0.031 0.000 1.239 118 N CA 0.880 53.955 53.050 0.042 0.000 0.909 118 N CB 1.136 39.687 38.487 0.107 0.000 1.066 118 N HN 0.655 nan 8.380 nan 0.000 0.474 119 A N 4.935 127.706 122.820 -0.082 0.000 1.986 119 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 119 A C 1.861 179.321 177.584 -0.207 0.000 1.171 119 A CA 1.577 53.538 52.037 -0.126 0.000 0.640 119 A CB -0.140 18.786 19.000 -0.123 0.000 0.811 119 A HN 0.876 nan 8.150 nan 0.000 0.451 120 K N -2.646 117.541 120.400 -0.354 0.000 2.348 120 K HA 0.126 4.446 4.320 -0.000 0.000 0.194 120 K C 0.477 176.705 176.600 -0.620 0.000 1.052 120 K CA 0.637 56.572 56.287 -0.587 0.000 1.004 120 K CB -0.014 31.930 32.500 -0.926 0.000 0.873 120 K HN 0.565 nan 8.250 nan 0.000 0.523 121 Y N 0.932 121.198 120.300 -0.057 0.000 2.626 121 Y HA 0.246 4.796 4.550 -0.000 0.000 0.248 121 Y C 0.636 176.639 175.900 0.173 0.000 1.147 121 Y CA -0.759 57.325 58.100 -0.026 0.000 1.219 121 Y CB 1.424 39.698 38.460 -0.310 0.000 1.279 121 Y HN -0.097 nan 8.280 nan 0.000 0.541 122 S N 1.980 117.808 115.700 0.212 0.000 3.919 122 S HA 0.665 5.135 4.470 -0.000 0.000 0.245 122 S C -0.045 174.690 174.600 0.225 0.000 1.344 122 S CA -0.083 58.239 58.200 0.204 0.000 0.896 122 S CB -0.856 62.418 63.200 0.124 0.000 1.557 122 S HN 0.369 nan 8.310 nan 0.000 0.468 123 A N 2.405 125.424 122.820 0.331 0.000 2.609 123 A HA 0.944 5.264 4.320 -0.000 0.000 0.291 123 A C -0.115 177.657 177.584 0.315 0.000 1.096 123 A CA -0.396 51.860 52.037 0.366 0.000 0.684 123 A CB 1.334 20.596 19.000 0.436 0.000 1.282 123 A HN 0.900 nan 8.150 nan 0.000 0.412 124 G N -0.719 108.268 108.800 0.313 0.000 2.677 124 G HA2 0.709 4.669 3.960 -0.000 0.000 0.291 124 G HA3 0.709 4.669 3.960 -0.000 0.000 0.291 124 G C -1.116 173.814 174.900 0.049 0.000 1.435 124 G CA 0.040 45.222 45.100 0.138 0.000 0.826 124 G HN 1.707 nan 8.290 nan 0.000 0.491 125 I N -1.810 118.733 120.570 -0.045 0.000 2.730 125 I HA 0.797 4.967 4.170 -0.000 0.000 0.298 125 I C -1.335 174.792 176.117 0.015 0.000 1.089 125 I CA -1.361 59.872 61.300 -0.111 0.000 1.041 125 I CB 2.469 40.383 38.000 -0.143 0.000 1.235 125 I HN 0.254 nan 8.210 nan 0.000 0.423 126 I N 3.855 124.475 120.570 0.083 0.000 2.534 126 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 126 I C -0.578 175.684 176.117 0.242 0.000 1.077 126 I CA -0.260 61.147 61.300 0.179 0.000 1.051 126 I CB 1.913 39.972 38.000 0.098 0.000 1.234 126 I HN 0.822 nan 8.210 nan 0.000 0.425 127 Q N 3.942 123.960 119.800 0.364 0.000 2.256 127 Q HA 0.157 4.497 4.340 -0.000 0.000 0.254 127 Q C -0.452 175.681 176.000 0.221 0.000 0.916 127 Q CA -0.362 55.545 55.803 0.174 0.000 0.932 127 Q CB 1.356 30.160 28.738 0.110 0.000 1.207 127 Q HN 0.532 nan 8.270 nan 0.000 0.426 128 D N 4.302 124.742 120.400 0.067 0.000 2.600 128 D HA -0.002 4.638 4.640 -0.000 0.000 0.226 128 D C 0.316 176.611 176.300 -0.009 0.000 1.119 128 D CA -0.135 53.865 54.000 -0.000 0.000 1.051 128 D CB -0.510 40.315 40.800 0.041 0.000 1.106 128 D HN 0.566 nan 8.370 nan 0.000 0.491 129 F N 0.292 120.241 119.950 -0.001 0.000 2.789 129 F HA 0.306 4.833 4.527 -0.000 0.000 0.300 129 F C 0.506 176.301 175.800 -0.008 0.000 1.132 129 F CA -0.620 57.373 58.000 -0.011 0.000 1.404 129 F CB 0.012 39.009 39.000 -0.005 0.000 1.114 129 F HN 0.087 nan 8.300 nan 0.000 0.584 130 S N -0.399 114.938 115.700 -0.606 0.000 2.546 130 S HA 0.710 5.179 4.470 -0.000 0.000 0.274 130 S C 0.304 174.751 174.600 -0.255 0.000 1.121 130 S CA -0.222 57.769 58.200 -0.347 0.000 0.887 130 S CB 1.596 64.541 63.200 -0.426 0.000 1.094 130 S HN 0.327 nan 8.310 nan 0.000 0.474 131 A N 3.140 125.881 122.820 -0.132 0.000 2.238 131 A HA 0.343 4.663 4.320 -0.000 0.000 0.210 131 A C 0.468 178.005 177.584 -0.077 0.000 1.179 131 A CA 0.151 52.140 52.037 -0.081 0.000 0.827 131 A CB -0.252 18.714 19.000 -0.057 0.000 0.856 131 A HN 0.670 nan 8.150 nan 0.000 0.488 132 I N 0.723 121.234 120.570 -0.098 0.000 2.396 132 I HA 0.162 4.332 4.170 -0.000 0.000 0.289 132 I C -1.643 174.424 176.117 -0.082 0.000 1.056 132 I CA -2.285 58.972 61.300 -0.073 0.000 1.365 132 I CB 0.543 38.508 38.000 -0.057 0.000 1.407 132 I HN -0.032 nan 8.210 nan 0.000 0.509 133 P HA -0.211 nan 4.420 nan 0.000 0.215 133 P C 1.926 179.194 177.300 -0.053 0.000 1.157 133 P CA 1.055 64.123 63.100 -0.053 0.000 0.874 133 P CB 0.278 31.957 31.700 -0.035 0.000 0.790 134 L N -1.036 120.160 121.223 -0.045 0.000 2.012 134 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 134 L C 2.195 179.041 176.870 -0.039 0.000 1.073 134 L CA 1.839 56.654 54.840 -0.040 0.000 0.748 134 L CB -1.345 40.692 42.059 -0.037 0.000 0.891 134 L HN -0.117 nan 8.230 nan 0.000 0.431 135 L N -1.394 119.802 121.223 -0.046 0.000 2.083 135 L HA -0.207 4.132 4.340 -0.000 0.000 0.209 135 L C 2.431 179.277 176.870 -0.040 0.000 1.083 135 L CA 0.999 55.826 54.840 -0.021 0.000 0.752 135 L CB -0.469 41.578 42.059 -0.021 0.000 0.899 135 L HN 0.344 nan 8.230 nan 0.000 0.433 136 M N -0.963 118.556 119.600 -0.135 0.000 2.288 136 M HA -0.045 4.435 4.480 -0.000 0.000 0.266 136 M C 2.525 178.813 176.300 -0.020 0.000 1.072 136 M CA 1.518 56.733 55.300 -0.141 0.000 1.132 136 M CB -1.250 31.235 32.600 -0.192 0.000 1.386 136 M HN 0.247 nan 8.290 nan 0.000 0.432 137 A N -0.123 122.686 122.820 -0.017 0.000 1.898 137 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 137 A C 2.438 180.040 177.584 0.029 0.000 1.181 137 A CA 1.457 53.501 52.037 0.013 0.000 0.620 137 A CB -0.879 18.119 19.000 -0.002 0.000 0.819 137 A HN 0.267 nan 8.150 nan 0.000 0.442 138 V N -0.274 119.644 119.914 0.007 0.000 2.407 138 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 138 V C 2.576 178.715 176.094 0.074 0.000 1.055 138 V CA 1.926 64.224 62.300 -0.004 0.000 1.049 138 V CB -0.587 31.222 31.823 -0.024 0.000 0.662 138 V HN 0.384 nan 8.190 nan 0.000 0.455 139 V N -0.542 119.446 119.914 0.124 0.000 2.343 139 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 139 V C 2.323 178.527 176.094 0.184 0.000 1.051 139 V CA 2.371 64.782 62.300 0.184 0.000 1.036 139 V CB -0.594 31.443 31.823 0.356 0.000 0.654 139 V HN 0.458 nan 8.190 nan 0.000 0.451 140 M N 0.018 119.707 119.600 0.148 0.000 2.117 140 M HA -0.113 4.366 4.480 -0.000 0.000 0.262 140 M C 2.334 178.752 176.300 0.195 0.000 1.065 140 M CA 2.091 57.478 55.300 0.145 0.000 1.114 140 M CB -0.554 32.109 32.600 0.104 0.000 1.361 140 M HN 0.374 nan 8.290 nan 0.000 0.408 141 A N -0.970 121.975 122.820 0.209 0.000 1.969 141 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 141 A C 1.793 179.536 177.584 0.266 0.000 1.169 141 A CA 1.870 54.093 52.037 0.309 0.000 0.635 141 A CB -1.023 18.050 19.000 0.121 0.000 0.810 141 A HN 0.593 nan 8.150 nan 0.000 0.445 142 H N -0.282 118.835 119.070 0.079 0.000 2.326 142 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 142 H C 1.932 177.271 175.328 0.019 0.000 1.081 142 H CA 1.829 57.887 56.048 0.016 0.000 1.334 142 H CB 0.150 29.915 29.762 0.005 0.000 1.385 142 H HN 0.347 nan 8.280 nan 0.000 0.504 143 E N 0.328 120.686 120.200 0.263 0.000 2.072 143 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 143 E C 2.334 179.028 176.600 0.157 0.000 0.985 143 E CA 0.650 57.188 56.400 0.230 0.000 0.801 143 E CB -0.532 29.287 29.700 0.198 0.000 0.750 143 E HN 0.413 nan 8.360 nan 0.000 0.452 144 L N 0.699 122.018 121.223 0.160 0.000 2.141 144 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 144 L C 2.106 179.038 176.870 0.104 0.000 1.094 144 L CA 1.881 56.788 54.840 0.112 0.000 0.763 144 L CB -0.738 41.369 42.059 0.079 0.000 0.908 144 L HN 0.159 nan 8.230 nan 0.000 0.437 145 G N -1.990 106.910 108.800 0.167 0.000 2.418 145 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 145 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 145 G C 1.466 176.319 174.900 -0.078 0.000 1.158 145 G CA 0.738 45.877 45.100 0.066 0.000 0.771 145 G HN 0.464 nan 8.290 nan 0.000 0.545 146 H N 0.738 119.763 119.070 -0.076 0.000 2.353 146 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 146 H C 2.588 177.844 175.328 -0.120 0.000 1.090 146 H CA 1.360 57.340 56.048 -0.113 0.000 1.327 146 H CB -0.453 29.257 29.762 -0.087 0.000 1.383 146 H HN 0.438 nan 8.280 nan 0.000 0.508 147 N N 0.298 119.029 118.700 0.052 0.000 2.205 147 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 147 N C 1.079 176.426 175.510 -0.271 0.000 1.015 147 N CA 0.414 53.451 53.050 -0.021 0.000 0.862 147 N CB -0.034 38.474 38.487 0.035 0.000 0.986 147 N HN 0.181 nan 8.380 nan 0.000 0.429 148 L N -0.098 120.932 121.223 -0.322 0.000 2.645 148 L HA 0.222 4.562 4.340 -0.000 0.000 0.234 148 L C 1.064 177.435 176.870 -0.832 0.000 1.165 148 L CA -0.156 54.320 54.840 -0.607 0.000 0.944 148 L CB -0.149 41.791 42.059 -0.199 0.000 1.149 148 L HN 0.232 nan 8.230 nan 0.000 0.446 149 G N -0.262 108.151 108.800 -0.646 0.000 2.143 149 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.249 149 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.249 149 G C 0.238 175.106 174.900 -0.053 0.000 0.981 149 G CA -0.191 44.733 45.100 -0.294 0.000 0.665 149 G HN 0.293 nan 8.290 nan 0.000 0.528 150 M N 0.564 120.134 119.600 -0.050 0.000 2.180 150 M HA 0.581 5.060 4.480 -0.000 0.000 0.358 150 M C 0.853 177.192 176.300 0.066 0.000 1.233 150 M CA -0.140 55.153 55.300 -0.011 0.000 1.114 150 M CB 1.017 33.564 32.600 -0.088 0.000 1.594 150 M HN 0.120 nan 8.290 nan 0.000 0.467 151 L N 1.125 122.381 121.223 0.055 0.000 2.440 151 L HA 0.459 4.799 4.340 -0.000 0.000 0.262 151 L C 0.157 177.087 176.870 0.100 0.000 1.072 151 L CA -1.037 53.837 54.840 0.057 0.000 0.798 151 L CB 0.537 42.617 42.059 0.035 0.000 1.307 151 L HN 0.592 nan 8.230 nan 0.000 0.475 152 H N -0.627 118.543 119.070 0.168 0.000 2.690 152 H HA 0.042 4.598 4.556 -0.000 0.000 0.365 152 H C -0.862 174.523 175.328 0.095 0.000 1.142 152 H CA -0.756 55.375 56.048 0.138 0.000 1.417 152 H CB 0.608 30.471 29.762 0.169 0.000 1.446 152 H HN 0.406 nan 8.280 nan 0.000 0.599 153 D N 1.352 121.888 120.400 0.227 0.000 2.389 153 D HA -0.053 4.587 4.640 -0.000 0.000 0.247 153 D C -0.026 176.350 176.300 0.127 0.000 1.128 153 D CA 0.031 54.114 54.000 0.139 0.000 0.884 153 D CB 0.704 41.564 40.800 0.100 0.000 1.194 153 D HN 0.502 nan 8.370 nan 0.000 0.441 154 D N 1.412 121.878 120.400 0.110 0.000 2.393 154 D HA 0.105 4.745 4.640 -0.000 0.000 0.232 154 D C 1.373 177.735 176.300 0.103 0.000 1.192 154 D CA -0.513 53.554 54.000 0.112 0.000 0.882 154 D CB 0.812 41.681 40.800 0.115 0.000 1.038 154 D HN 0.473 nan 8.370 nan 0.000 0.499 155 G N 3.289 112.147 108.800 0.096 0.000 2.517 155 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.222 155 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.222 155 G C 1.132 176.088 174.900 0.093 0.000 1.109 155 G CA 0.802 45.949 45.100 0.078 0.000 0.746 155 G HN 0.629 nan 8.290 nan 0.000 0.576 156 Y N 1.082 121.394 120.300 0.020 0.000 2.262 156 Y HA 0.128 4.678 4.550 -0.000 0.000 0.295 156 Y C 2.985 178.897 175.900 0.019 0.000 1.121 156 Y CA 1.491 59.601 58.100 0.017 0.000 1.144 156 Y CB 0.106 38.575 38.460 0.015 0.000 1.043 156 Y HN 0.179 nan 8.280 nan 0.000 0.528 157 S N -0.249 115.517 115.700 0.110 0.000 2.371 157 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 157 S C 0.909 175.490 174.600 -0.032 0.000 1.029 157 S CA 0.700 58.921 58.200 0.034 0.000 0.978 157 S CB -0.622 62.654 63.200 0.127 0.000 0.833 157 S HN 0.358 nan 8.310 nan 0.000 0.466 158 c N 3.447 122.047 118.600 0.000 0.000 2.595 158 c HA 0.171 4.740 4.570 -0.000 0.000 0.384 158 c C 1.582 175.653 174.090 -0.033 0.000 1.289 158 c CA -0.909 55.420 56.329 0.001 0.000 2.372 158 c CB 0.210 42.741 42.510 0.034 0.000 2.593 158 c HN 0.625 nan 8.230 nan 0.000 0.639 159 D N -0.429 119.960 120.400 -0.020 0.000 2.332 159 D HA 0.006 4.645 4.640 -0.000 0.000 0.244 159 D C -0.021 176.264 176.300 -0.024 0.000 1.136 159 D CA 0.102 54.084 54.000 -0.031 0.000 0.884 159 D CB -0.272 40.519 40.800 -0.017 0.000 0.906 159 D HN 0.433 nan 8.370 nan 0.000 0.520 160 C N 1.038 120.328 119.300 -0.017 0.000 3.006 160 C HA 0.386 4.845 4.460 -0.000 0.000 0.359 160 C C -0.716 174.268 174.990 -0.009 0.000 1.103 160 C CA -0.499 58.510 59.018 -0.014 0.000 1.286 160 C CB 1.479 29.215 27.740 -0.007 0.000 1.694 160 C HN 0.336 nan 8.230 nan 0.000 0.511 161 D N 2.263 122.655 120.400 -0.013 0.000 2.479 161 D HA 0.123 4.763 4.640 -0.000 0.000 0.218 161 D C 0.665 176.957 176.300 -0.013 0.000 1.177 161 D CA 0.427 54.424 54.000 -0.005 0.000 0.830 161 D CB -0.026 40.774 40.800 -0.000 0.000 1.014 161 D HN 0.600 nan 8.370 nan 0.000 0.503 162 V N -2.885 117.016 119.914 -0.023 0.000 3.111 162 V HA 0.448 4.568 4.120 -0.000 0.000 0.343 162 V C 0.313 176.376 176.094 -0.052 0.000 1.417 162 V CA -0.944 61.336 62.300 -0.034 0.000 1.142 162 V CB -0.846 30.957 31.823 -0.034 0.000 1.114 162 V HN 0.118 nan 8.190 nan 0.000 0.520 163 C N 0.679 119.950 119.300 -0.049 0.000 2.403 163 C HA 0.457 4.917 4.460 -0.000 0.000 0.361 163 C C 2.283 177.214 174.990 -0.099 0.000 1.274 163 C CA -0.475 58.490 59.018 -0.088 0.000 2.433 163 C CB 1.093 28.800 27.740 -0.054 0.000 2.323 163 C HN 0.510 nan 8.230 nan 0.000 0.614 164 I N 1.376 121.805 120.570 -0.235 0.000 2.113 164 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 164 I C 1.935 178.086 176.117 0.056 0.000 1.064 164 I CA 2.069 63.230 61.300 -0.232 0.000 1.320 164 I CB -0.874 36.687 38.000 -0.732 0.000 1.028 164 I HN 0.598 nan 8.210 nan 0.000 0.406 165 M N 0.555 120.200 119.600 0.074 0.000 2.608 165 M HA 0.205 4.685 4.480 -0.000 0.000 0.224 165 M C 0.752 177.185 176.300 0.223 0.000 1.204 165 M CA -0.322 55.052 55.300 0.124 0.000 0.984 165 M CB -1.469 31.156 32.600 0.043 0.000 1.691 165 M HN 0.085 nan 8.290 nan 0.000 0.469 166 A N 1.613 124.514 122.820 0.134 0.000 2.511 166 A HA 0.257 4.577 4.320 -0.000 0.000 0.242 166 A C -1.211 176.343 177.584 -0.051 0.000 1.069 166 A CA -0.812 51.246 52.037 0.035 0.000 0.763 166 A CB -0.218 18.776 19.000 -0.012 0.000 1.001 166 A HN 0.218 nan 8.150 nan 0.000 0.498 167 P HA -0.071 nan 4.420 nan 0.000 0.216 167 P C 0.268 177.354 177.300 -0.358 0.000 1.150 167 P CA 1.348 64.094 63.100 -0.591 0.000 0.843 167 P CB 0.225 31.692 31.700 -0.387 0.000 0.787 168 S N -0.870 114.695 115.700 -0.225 0.000 2.513 168 S HA 0.421 4.891 4.470 -0.000 0.000 0.299 168 S C -0.684 173.812 174.600 -0.173 0.000 1.087 168 S CA -0.731 57.352 58.200 -0.195 0.000 1.012 168 S CB 0.938 64.059 63.200 -0.131 0.000 1.044 168 S HN -0.103 nan 8.310 nan 0.000 0.485 169 L N 3.334 124.444 121.223 -0.189 0.000 2.462 169 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 169 L C 0.549 177.375 176.870 -0.073 0.000 1.166 169 L CA 0.602 55.366 54.840 -0.127 0.000 0.880 169 L CB 0.611 42.601 42.059 -0.115 0.000 1.142 169 L HN 0.636 nan 8.230 nan 0.000 0.473 170 S N 2.167 117.838 115.700 -0.049 0.000 2.585 170 S HA 0.140 4.610 4.470 -0.000 0.000 0.273 170 S C 1.455 176.047 174.600 -0.013 0.000 1.339 170 S CA 0.017 58.197 58.200 -0.033 0.000 1.028 170 S CB 0.757 63.938 63.200 -0.031 0.000 0.906 170 S HN 0.924 nan 8.310 nan 0.000 0.528 171 S N 2.216 117.909 115.700 -0.010 0.000 2.399 171 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 171 S C -0.175 174.426 174.600 0.002 0.000 1.022 171 S CA 1.038 59.239 58.200 0.002 0.000 0.983 171 S CB -0.485 62.713 63.200 -0.003 0.000 0.803 171 S HN 0.787 nan 8.310 nan 0.000 0.480 172 D N 2.394 122.789 120.400 -0.009 0.000 2.405 172 D HA 0.396 5.036 4.640 -0.000 0.000 0.264 172 D C -2.694 173.592 176.300 -0.023 0.000 1.240 172 D CA -1.131 52.861 54.000 -0.013 0.000 0.893 172 D CB 1.366 42.157 40.800 -0.014 0.000 1.198 172 D HN 0.291 nan 8.370 nan 0.000 0.514 173 P HA 0.141 nan 4.420 nan 0.000 0.274 173 P C -0.004 177.261 177.300 -0.059 0.000 1.237 173 P CA -0.293 62.781 63.100 -0.044 0.000 0.793 173 P CB 1.391 33.065 31.700 -0.043 0.000 0.977 174 T N 0.024 114.531 114.554 -0.079 0.000 2.934 174 T HA 0.228 4.577 4.350 -0.000 0.000 0.283 174 T C 1.055 175.668 174.700 -0.145 0.000 1.005 174 T CA -0.621 61.423 62.100 -0.094 0.000 1.041 174 T CB 0.423 69.237 68.868 -0.089 0.000 1.042 174 T HN 0.289 nan 8.240 nan 0.000 0.505 175 K N 1.413 121.720 120.400 -0.155 0.000 2.444 175 K HA 0.216 4.536 4.320 -0.000 0.000 0.193 175 K C 0.288 176.691 176.600 -0.329 0.000 1.024 175 K CA -0.049 56.104 56.287 -0.223 0.000 1.077 175 K CB 0.323 32.731 32.500 -0.153 0.000 0.833 175 K HN 0.319 nan 8.250 nan 0.000 0.517 176 V N 1.769 121.533 119.914 -0.250 0.000 2.775 176 V HA 0.092 4.211 4.120 -0.000 0.000 0.299 176 V C 0.032 175.942 176.094 -0.307 0.000 1.062 176 V CA -0.218 61.953 62.300 -0.216 0.000 1.063 176 V CB 0.409 32.175 31.823 -0.095 0.000 0.994 176 V HN -0.041 nan 8.190 nan 0.000 0.483 177 F N 1.956 121.840 119.950 -0.110 0.000 2.422 177 F HA 0.469 4.996 4.527 -0.000 0.000 0.333 177 F C 0.891 176.656 175.800 -0.057 0.000 1.095 177 F CA -0.333 57.604 58.000 -0.105 0.000 1.038 177 F CB 1.764 40.684 39.000 -0.134 0.000 1.156 177 F HN 0.605 nan 8.300 nan 0.000 0.483 178 S N 1.663 117.470 115.700 0.178 0.000 2.608 178 S HA 0.085 4.555 4.470 -0.000 0.000 0.261 178 S C 1.048 175.705 174.600 0.094 0.000 1.314 178 S CA -0.393 57.866 58.200 0.098 0.000 0.992 178 S CB 0.565 63.812 63.200 0.078 0.000 0.935 178 S HN 0.671 nan 8.310 nan 0.000 0.564 179 N N 0.597 119.332 118.700 0.058 0.000 2.166 179 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 179 N C 1.612 177.153 175.510 0.050 0.000 1.019 179 N CA 1.653 54.732 53.050 0.048 0.000 0.856 179 N CB -1.751 36.755 38.487 0.031 0.000 0.993 179 N HN 0.615 nan 8.380 nan 0.000 0.426 180 c N 0.288 118.920 118.600 0.055 0.000 2.413 180 c HA 0.022 4.592 4.570 -0.000 0.000 0.276 180 c C 3.005 177.129 174.090 0.057 0.000 1.248 180 c CA 0.975 57.338 56.329 0.056 0.000 1.742 180 c CB -1.365 41.183 42.510 0.064 0.000 2.017 180 c HN 0.508 nan 8.230 nan 0.000 0.481 181 S N 1.129 116.869 115.700 0.067 0.000 2.368 181 S HA -0.072 4.397 4.470 -0.000 0.000 0.225 181 S C 1.703 176.286 174.600 -0.028 0.000 1.030 181 S CA 1.264 59.483 58.200 0.030 0.000 0.999 181 S CB -0.355 62.919 63.200 0.124 0.000 0.844 181 S HN 0.577 nan 8.310 nan 0.000 0.459 182 L N 0.864 122.087 121.223 0.000 0.000 2.083 182 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 182 L C 2.170 179.081 176.870 0.069 0.000 1.083 182 L CA 1.124 55.977 54.840 0.022 0.000 0.752 182 L CB -0.702 41.382 42.059 0.041 0.000 0.899 182 L HN 0.295 nan 8.230 nan 0.000 0.433 183 I N -0.050 120.551 120.570 0.052 0.000 2.315 183 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 183 I C 2.452 178.603 176.117 0.057 0.000 1.117 183 I CA 1.159 62.487 61.300 0.047 0.000 1.404 183 I CB -0.163 37.860 38.000 0.039 0.000 1.071 183 I HN 0.240 nan 8.210 nan 0.000 0.419 184 L N -0.517 120.746 121.223 0.068 0.000 2.093 184 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 184 L C 2.710 179.665 176.870 0.142 0.000 1.085 184 L CA 1.349 56.240 54.840 0.085 0.000 0.755 184 L CB -0.816 41.282 42.059 0.065 0.000 0.904 184 L HN 0.258 nan 8.230 nan 0.000 0.435 185 Y N 1.420 121.716 120.300 -0.006 0.000 2.242 185 Y HA -0.261 4.289 4.550 -0.000 0.000 0.291 185 Y C 2.534 178.489 175.900 0.090 0.000 1.137 185 Y CA 1.794 59.913 58.100 0.031 0.000 1.181 185 Y CB -0.150 38.268 38.460 -0.069 0.000 0.989 185 Y HN 0.165 nan 8.280 nan 0.000 0.527 186 E N 0.403 120.564 120.200 -0.065 0.000 2.110 186 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 186 E C 1.645 178.185 176.600 -0.101 0.000 0.988 186 E CA 1.851 58.161 56.400 -0.150 0.000 0.804 186 E CB -0.390 29.278 29.700 -0.053 0.000 0.745 186 E HN 0.468 nan 8.360 nan 0.000 0.458 187 D N -0.613 119.780 120.400 -0.011 0.000 2.144 187 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 187 D C 1.608 177.923 176.300 0.025 0.000 0.978 187 D CA 0.746 54.752 54.000 0.011 0.000 0.833 187 D CB -0.425 40.404 40.800 0.047 0.000 0.961 187 D HN 0.242 nan 8.370 nan 0.000 0.470 188 F N 1.457 121.362 119.950 -0.076 0.000 2.102 188 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 188 F C 2.107 177.842 175.800 -0.109 0.000 1.105 188 F CA 1.133 59.099 58.000 -0.056 0.000 1.239 188 F CB -0.396 38.611 39.000 0.013 0.000 0.991 188 F HN -0.119 nan 8.300 nan 0.000 0.474 189 L N -0.801 120.267 121.223 -0.258 0.000 2.017 189 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 189 L C 2.587 179.297 176.870 -0.267 0.000 1.073 189 L CA 1.603 56.237 54.840 -0.342 0.000 0.745 189 L CB -1.081 40.755 42.059 -0.372 0.000 0.894 189 L HN 0.082 nan 8.230 nan 0.000 0.432 190 S N 0.021 115.607 115.700 -0.191 0.000 2.343 190 S HA -0.134 4.335 4.470 -0.000 0.000 0.219 190 S C 1.729 176.248 174.600 -0.135 0.000 1.033 190 S CA 1.529 59.648 58.200 -0.136 0.000 1.014 190 S CB -0.302 62.843 63.200 -0.092 0.000 0.915 190 S HN 0.455 nan 8.310 nan 0.000 0.435 191 N N 0.907 119.529 118.700 -0.129 0.000 2.207 191 N HA -0.003 4.736 4.740 -0.000 0.000 0.182 191 N C 1.484 176.897 175.510 -0.163 0.000 1.020 191 N CA 0.854 53.838 53.050 -0.110 0.000 0.858 191 N CB -0.288 38.166 38.487 -0.056 0.000 0.991 191 N HN 0.357 nan 8.380 nan 0.000 0.427 192 E N 0.992 121.014 120.200 -0.297 0.000 2.318 192 E HA 0.013 4.363 4.350 -0.000 0.000 0.193 192 E C -0.311 176.047 176.600 -0.404 0.000 0.998 192 E CA 0.028 56.191 56.400 -0.395 0.000 0.859 192 E CB -0.067 29.209 29.700 -0.707 0.000 0.812 192 E HN 0.392 nan 8.360 nan 0.000 0.492 193 E N 1.545 121.500 120.200 -0.407 0.000 2.246 193 E HA -0.158 4.192 4.350 -0.000 0.000 0.173 193 E C -2.160 174.295 176.600 -0.242 0.000 1.532 193 E CA 0.086 56.319 56.400 -0.279 0.000 0.672 193 E CB -1.161 28.438 29.700 -0.169 0.000 1.078 193 E HN 0.237 nan 8.360 nan 0.000 0.338 194 P HA -0.011 nan 4.420 nan 0.000 0.266 194 P C 0.134 177.412 177.300 -0.038 0.000 1.419 194 P CA -0.014 63.020 63.100 -0.111 0.000 1.112 194 P CB 0.628 32.336 31.700 0.013 0.000 1.438 195 D N 1.668 122.045 120.400 -0.038 0.000 2.158 195 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 195 D C 1.855 178.155 176.300 0.000 0.000 0.995 195 D CA 1.392 55.378 54.000 -0.022 0.000 0.846 195 D CB -0.465 40.321 40.800 -0.025 0.000 0.941 195 D HN 0.445 nan 8.370 nan 0.000 0.456 196 c N 1.184 119.792 118.600 0.014 0.000 2.410 196 c HA -0.061 4.509 4.570 -0.000 0.000 0.281 196 c C 2.634 176.741 174.090 0.030 0.000 1.318 196 c CA 0.211 56.552 56.329 0.020 0.000 1.776 196 c CB -1.595 40.930 42.510 0.025 0.000 1.942 196 c HN 0.454 nan 8.230 nan 0.000 0.508 197 I N -2.240 118.358 120.570 0.047 0.000 3.603 197 I HA 0.217 4.387 4.170 -0.000 0.000 0.297 197 I C 1.342 177.486 176.117 0.045 0.000 1.269 197 I CA 1.034 62.367 61.300 0.055 0.000 1.361 197 I CB -0.588 37.470 38.000 0.097 0.000 1.063 197 I HN 0.069 nan 8.210 nan 0.000 0.448 198 D N 1.226 121.643 120.400 0.029 0.000 2.369 198 D HA 0.123 4.763 4.640 -0.000 0.000 0.211 198 D C 0.557 176.863 176.300 0.011 0.000 1.077 198 D CA 0.004 54.016 54.000 0.019 0.000 0.842 198 D CB 0.190 40.991 40.800 0.002 0.000 0.947 198 D HN 0.382 nan 8.370 nan 0.000 0.509 199 N N 0.850 119.556 118.700 0.009 0.000 2.229 199 N HA 0.231 4.971 4.740 -0.000 0.000 0.242 199 N C 0.177 175.691 175.510 0.006 0.000 1.327 199 N CA 0.393 53.446 53.050 0.005 0.000 0.896 199 N CB 0.759 39.248 38.487 0.003 0.000 1.129 199 N HN -0.025 nan 8.380 nan 0.000 0.490 200 A N 0.000 122.822 122.820 0.004 0.000 2.254 200 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 200 A CA 0.000 52.040 52.037 0.005 0.000 0.836 200 A CB 0.000 19.002 19.000 0.003 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486