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 2ntb_1_B DATA FIRST_RESID 25 DATA SEQUENCE ATTYNAVVSK SSSDGKTFKT IADAIASAPA GSTPFVILIK NGVYNERLTI DATA SEQUENCE TRNNLHLKGE SRNGAVIAAA TAAGTLKSDG SKWGTAGSST ITISAKDFSA DATA SEQUENCE QSLTIRNDFD FPANQAKSDS DSSKIKDTQA VALYVTKSGD RAYFKDVSLV DATA SEQUENCE GYQDTLYVSG GRSFFSDcRI SGTVDFIFGD GTALFNNcDL VSRYRADVKS DATA SEQUENCE GNVSGYLTAP STNINQKYGL VITNSRVIRE SDSVPAKSYG LGRPWHPTTT DATA SEQUENCE FSDGRYADPN AIGQTVFLNT SMDNHIYGWD KMSGKDKNGN TIWFNPEDSR DATA SEQUENCE FFEYKSYGAG ATVSKDRRQL TDAQAAEYTQ SKVLGDWTPT LP 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.491 177.584 -0.156 0.000 1.274 25 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 25 A CB 0.000 18.949 19.000 -0.084 0.000 0.831 26 T N -0.536 113.904 114.554 -0.190 0.000 4.104 26 T HA 0.403 4.754 4.350 0.002 0.000 0.285 26 T C 0.359 174.743 174.700 -0.528 0.000 1.346 26 T CA 0.542 62.470 62.100 -0.286 0.000 1.158 26 T CB -0.308 68.426 68.868 -0.224 0.000 1.290 26 T HN 0.516 nan 8.240 nan 0.000 0.975 27 T N 2.045 116.328 114.554 -0.451 0.000 2.918 27 T HA 0.509 4.860 4.350 0.002 0.000 0.283 27 T C -0.988 173.369 174.700 -0.572 0.000 1.001 27 T CA -0.620 61.169 62.100 -0.518 0.000 1.041 27 T CB 0.275 68.997 68.868 -0.244 0.000 1.028 27 T HN 0.494 nan 8.240 nan 0.000 0.511 28 Y N 2.688 122.929 120.300 -0.097 0.000 2.360 28 Y HA 0.374 4.924 4.550 0.002 0.000 0.337 28 Y C 1.292 177.084 175.900 -0.180 0.000 1.039 28 Y CA -1.031 56.983 58.100 -0.143 0.000 1.109 28 Y CB 1.018 39.416 38.460 -0.103 0.000 1.201 28 Y HN 0.675 nan 8.280 nan 0.000 0.458 29 N N 1.481 120.057 118.700 -0.206 0.000 2.354 29 N HA 0.210 4.951 4.740 0.002 0.000 0.179 29 N C -0.228 175.172 175.510 -0.183 0.000 1.021 29 N CA 0.891 53.715 53.050 -0.377 0.000 0.887 29 N CB 0.329 38.155 38.487 -1.102 0.000 0.974 29 N HN 0.647 nan 8.380 nan 0.000 0.437 30 A N -0.261 122.493 122.820 -0.110 0.000 2.574 30 A HA 0.628 4.949 4.320 0.002 0.000 0.297 30 A C -1.487 176.174 177.584 0.128 0.000 1.062 30 A CA -0.575 51.566 52.037 0.174 0.000 0.686 30 A CB 1.346 20.511 19.000 0.276 0.000 1.285 30 A HN -0.126 nan 8.150 nan 0.000 0.403 31 V N 1.517 121.556 119.914 0.209 0.000 2.540 31 V HA 0.573 4.694 4.120 0.002 0.000 0.302 31 V C -0.395 175.802 176.094 0.172 0.000 1.035 31 V CA -0.618 61.736 62.300 0.090 0.000 0.873 31 V CB 1.607 33.453 31.823 0.037 0.000 0.992 31 V HN 0.720 nan 8.190 nan 0.000 0.428 32 V N 4.153 124.109 119.914 0.071 0.000 2.435 32 V HA 0.842 4.963 4.120 0.002 0.000 0.290 32 V C 0.114 176.269 176.094 0.102 0.000 1.030 32 V CA -0.097 62.257 62.300 0.091 0.000 0.881 32 V CB 1.747 33.525 31.823 -0.075 0.000 0.983 32 V HN 1.091 nan 8.190 nan 0.000 0.445 33 S N 3.927 119.738 115.700 0.185 0.000 2.596 33 S HA 0.537 5.008 4.470 0.002 0.000 0.270 33 S C 0.023 174.749 174.600 0.210 0.000 1.155 33 S CA -0.901 57.424 58.200 0.209 0.000 0.827 33 S CB 2.196 65.460 63.200 0.106 0.000 1.130 33 S HN 0.391 nan 8.310 nan 0.000 0.467 34 K N 0.837 121.319 120.400 0.136 0.000 2.243 34 K HA 0.257 4.578 4.320 0.002 0.000 0.201 34 K C 0.473 177.094 176.600 0.035 0.000 1.051 34 K CA 0.399 56.713 56.287 0.044 0.000 0.970 34 K CB -0.353 32.118 32.500 -0.049 0.000 0.755 34 K HN 0.570 nan 8.250 nan 0.000 0.465 35 S N 1.449 117.172 115.700 0.038 0.000 2.528 35 S HA 0.039 4.510 4.470 0.002 0.000 0.277 35 S C 1.271 175.886 174.600 0.025 0.000 1.297 35 S CA -0.272 57.943 58.200 0.024 0.000 1.052 35 S CB 1.186 64.398 63.200 0.019 0.000 0.917 35 S HN 0.356 nan 8.310 nan 0.000 0.492 36 S N 2.350 118.060 115.700 0.016 0.000 2.436 36 S HA -0.035 4.436 4.470 0.002 0.000 0.228 36 S C 1.542 176.142 174.600 0.001 0.000 1.014 36 S CA 0.689 58.894 58.200 0.008 0.000 0.950 36 S CB -0.174 63.029 63.200 0.007 0.000 0.784 36 S HN 0.529 nan 8.310 nan 0.000 0.504 37 S N 1.023 116.725 115.700 0.003 0.000 2.840 37 S HA 0.152 4.623 4.470 0.002 0.000 0.235 37 S C 0.713 175.315 174.600 0.003 0.000 0.968 37 S CA -0.054 58.147 58.200 0.001 0.000 1.026 37 S CB -0.690 62.511 63.200 0.002 0.000 0.788 37 S HN 0.556 nan 8.310 nan 0.000 0.487 38 D N -0.047 120.355 120.400 0.004 0.000 2.262 38 D HA 0.358 4.999 4.640 0.002 0.000 0.212 38 D C 1.213 177.513 176.300 -0.000 0.000 0.964 38 D CA 1.207 55.211 54.000 0.007 0.000 0.875 38 D CB 0.424 41.233 40.800 0.015 0.000 0.996 38 D HN 0.561 nan 8.370 nan 0.000 0.497 39 G N 0.136 108.930 108.800 -0.011 0.000 2.249 39 G HA2 -0.130 3.831 3.960 0.002 0.000 0.089 39 G HA3 -0.130 3.831 3.960 0.002 0.000 0.089 39 G C -1.083 173.790 174.900 -0.045 0.000 1.206 39 G CA -0.207 44.881 45.100 -0.020 0.000 1.190 39 G HN 0.182 nan 8.290 nan 0.000 0.454 40 K N 1.305 121.671 120.400 -0.057 0.000 3.129 40 K HA 0.456 4.777 4.320 0.002 0.000 0.241 40 K C 0.273 176.764 176.600 -0.181 0.000 1.239 40 K CA 0.343 56.562 56.287 -0.115 0.000 1.239 40 K CB 0.188 32.635 32.500 -0.089 0.000 1.347 40 K HN 0.665 nan 8.250 nan 0.000 0.435 41 T N -1.887 112.582 114.554 -0.142 0.000 2.928 41 T HA 0.423 4.774 4.350 0.002 0.000 0.284 41 T C -0.187 174.408 174.700 -0.175 0.000 1.008 41 T CA -0.776 61.266 62.100 -0.097 0.000 1.057 41 T CB 0.546 69.422 68.868 0.014 0.000 1.018 41 T HN 0.148 nan 8.240 nan 0.000 0.493 42 F N 1.120 121.098 119.950 0.047 0.000 2.384 42 F HA 0.415 4.943 4.527 0.002 0.000 0.338 42 F C 1.799 177.642 175.800 0.072 0.000 1.103 42 F CA -0.714 57.318 58.000 0.055 0.000 1.157 42 F CB 1.218 40.249 39.000 0.053 0.000 1.167 42 F HN 0.631 nan 8.300 nan 0.000 0.529 43 K N 0.040 120.592 120.400 0.253 0.000 2.116 43 K HA -0.007 4.314 4.320 0.002 0.000 0.203 43 K C 0.683 177.439 176.600 0.260 0.000 1.052 43 K CA 1.157 57.568 56.287 0.208 0.000 0.952 43 K CB -0.008 32.578 32.500 0.143 0.000 0.729 43 K HN 0.752 nan 8.250 nan 0.000 0.446 44 T N -2.718 111.975 114.554 0.232 0.000 2.932 44 T HA 0.377 4.728 4.350 0.002 0.000 0.289 44 T C 1.103 175.847 174.700 0.074 0.000 1.039 44 T CA -0.829 61.383 62.100 0.187 0.000 1.024 44 T CB 1.471 70.424 68.868 0.143 0.000 1.090 44 T HN -0.087 nan 8.240 nan 0.000 0.496 45 I N 1.243 121.799 120.570 -0.023 0.000 2.315 45 I HA -0.027 4.144 4.170 0.002 0.000 0.248 45 I C 2.980 179.053 176.117 -0.074 0.000 1.117 45 I CA 1.338 62.577 61.300 -0.102 0.000 1.404 45 I CB -0.675 37.239 38.000 -0.143 0.000 1.071 45 I HN 0.872 nan 8.210 nan 0.000 0.419 46 A N 0.651 123.453 122.820 -0.030 0.000 1.940 46 A HA -0.236 4.085 4.320 0.002 0.000 0.219 46 A C 1.924 179.459 177.584 -0.083 0.000 1.176 46 A CA 2.103 54.117 52.037 -0.038 0.000 0.631 46 A CB -0.521 18.479 19.000 0.000 0.000 0.814 46 A HN 0.338 nan 8.150 nan 0.000 0.446 47 D N -0.172 120.188 120.400 -0.067 0.000 2.183 47 D HA 0.051 4.692 4.640 0.002 0.000 0.203 47 D C 2.209 178.171 176.300 -0.563 0.000 0.969 47 D CA 1.303 55.245 54.000 -0.098 0.000 0.842 47 D CB -0.367 40.529 40.800 0.161 0.000 0.957 47 D HN 0.420 nan 8.370 nan 0.000 0.484 48 A N 0.719 123.111 122.820 -0.712 0.000 1.898 48 A HA -0.105 4.216 4.320 0.002 0.000 0.216 48 A C 2.326 179.611 177.584 -0.497 0.000 1.181 48 A CA 0.770 52.157 52.037 -1.083 0.000 0.620 48 A CB -0.663 18.072 19.000 -0.442 0.000 0.819 48 A HN 0.172 nan 8.150 nan 0.000 0.442 49 I N -0.126 120.283 120.570 -0.267 0.000 2.226 49 I HA -0.281 3.890 4.170 0.002 0.000 0.245 49 I C 2.943 178.882 176.117 -0.296 0.000 1.100 49 I CA 1.002 62.184 61.300 -0.196 0.000 1.374 49 I CB -0.332 37.606 38.000 -0.104 0.000 1.057 49 I HN 0.354 nan 8.210 nan 0.000 0.413 50 A N 0.743 123.410 122.820 -0.256 0.000 1.978 50 A HA -0.247 4.074 4.320 0.002 0.000 0.220 50 A C 2.448 179.898 177.584 -0.223 0.000 1.170 50 A CA 2.197 54.115 52.037 -0.199 0.000 0.636 50 A CB -0.831 18.099 19.000 -0.118 0.000 0.810 50 A HN 0.547 nan 8.150 nan 0.000 0.448 51 S N -0.093 115.431 115.700 -0.292 0.000 2.507 51 S HA 0.348 4.819 4.470 0.002 0.000 0.235 51 S C 1.018 175.446 174.600 -0.285 0.000 0.988 51 S CA 0.470 58.580 58.200 -0.150 0.000 0.944 51 S CB -0.811 62.396 63.200 0.012 0.000 0.762 51 S HN 1.004 nan 8.310 nan 0.000 0.526 52 A N 3.771 126.147 122.820 -0.739 0.000 2.511 52 A HA 0.480 4.801 4.320 0.002 0.000 0.242 52 A C -1.760 175.525 177.584 -0.498 0.000 1.069 52 A CA -1.241 50.036 52.037 -1.267 0.000 0.763 52 A CB -0.337 17.717 19.000 -1.576 0.000 1.001 52 A HN 0.462 nan 8.150 nan 0.000 0.498 53 P HA 0.309 nan 4.420 nan 0.000 0.271 53 P C 0.004 177.233 177.300 -0.119 0.000 1.218 53 P CA 0.052 63.084 63.100 -0.114 0.000 0.780 53 P CB 0.698 32.392 31.700 -0.010 0.000 0.901 54 A N 2.037 124.808 122.820 -0.080 0.000 2.483 54 A HA 0.507 4.828 4.320 0.002 0.000 0.238 54 A C 1.022 178.581 177.584 -0.042 0.000 1.070 54 A CA 1.043 53.040 52.037 -0.067 0.000 0.770 54 A CB -1.088 17.883 19.000 -0.048 0.000 1.008 54 A HN 0.969 nan 8.150 nan 0.000 0.497 55 G N -0.032 108.744 108.800 -0.040 0.000 2.418 55 G HA2 0.174 4.135 3.960 0.002 0.000 0.206 55 G HA3 0.174 4.135 3.960 0.002 0.000 0.206 55 G C 0.366 175.257 174.900 -0.015 0.000 1.202 55 G CA 0.506 45.593 45.100 -0.022 0.000 1.061 55 G HN 2.214 nan 8.290 nan 0.000 0.563 56 S N -0.803 114.899 115.700 0.004 0.000 2.952 56 S HA 0.496 4.967 4.470 0.002 0.000 0.251 56 S C 0.643 175.271 174.600 0.046 0.000 1.021 56 S CA 1.027 59.238 58.200 0.017 0.000 1.067 56 S CB -0.029 63.175 63.200 0.007 0.000 1.002 56 S HN 2.034 nan 8.310 nan 0.000 0.574 57 T N 1.817 116.405 114.554 0.058 0.000 2.926 57 T HA 0.395 4.746 4.350 0.002 0.000 0.307 57 T C -2.725 172.058 174.700 0.138 0.000 1.059 57 T CA -1.411 60.740 62.100 0.085 0.000 1.122 57 T CB -0.024 68.895 68.868 0.086 0.000 0.972 57 T HN 0.121 nan 8.240 nan 0.000 0.545 58 P HA 0.238 nan 4.420 nan 0.000 0.267 58 P C -1.245 176.211 177.300 0.260 0.000 1.205 58 P CA -0.241 62.983 63.100 0.208 0.000 0.765 58 P CB 0.077 31.837 31.700 0.099 0.000 0.828 59 F N 4.061 124.099 119.950 0.147 0.000 2.507 59 F HA 0.355 4.883 4.527 0.002 0.000 0.328 59 F C -0.943 174.933 175.800 0.128 0.000 1.136 59 F CA -0.773 57.283 58.000 0.094 0.000 0.930 59 F CB 1.522 40.547 39.000 0.041 0.000 1.166 59 F HN 0.001 nan 8.300 nan 0.000 0.436 60 V N 7.401 127.150 119.914 -0.275 0.000 2.409 60 V HA 0.464 4.585 4.120 0.002 0.000 0.291 60 V C -0.140 175.848 176.094 -0.177 0.000 1.020 60 V CA -0.700 61.544 62.300 -0.093 0.000 0.848 60 V CB 1.573 33.379 31.823 -0.029 0.000 0.990 60 V HN 0.555 nan 8.190 nan 0.000 0.430 61 I N 5.448 125.986 120.570 -0.052 0.000 2.362 61 I HA 0.381 4.552 4.170 0.002 0.000 0.289 61 I C -0.539 175.496 176.117 -0.137 0.000 0.994 61 I CA -0.740 60.520 61.300 -0.068 0.000 1.158 61 I CB 1.823 39.826 38.000 0.005 0.000 1.315 61 I HN 0.434 nan 8.210 nan 0.000 0.451 62 L N 8.459 129.511 121.223 -0.286 0.000 2.319 62 L HA 0.469 4.810 4.340 0.002 0.000 0.280 62 L C -0.579 176.138 176.870 -0.254 0.000 1.099 62 L CA 0.323 54.876 54.840 -0.478 0.000 0.828 62 L CB 0.500 41.972 42.059 -0.978 0.000 1.150 62 L HN 0.402 nan 8.230 nan 0.000 0.442 63 I N 6.136 126.578 120.570 -0.213 0.000 2.359 63 I HA 0.302 4.473 4.170 0.002 0.000 0.284 63 I C 0.054 176.121 176.117 -0.084 0.000 1.018 63 I CA -0.762 60.425 61.300 -0.187 0.000 1.173 63 I CB 0.662 38.513 38.000 -0.248 0.000 1.326 63 I HN 0.494 nan 8.210 nan 0.000 0.462 64 K N 4.086 124.483 120.400 -0.005 0.000 2.276 64 K HA 0.175 4.496 4.320 0.002 0.000 0.259 64 K C -0.053 176.654 176.600 0.179 0.000 1.001 64 K CA -0.550 55.776 56.287 0.064 0.000 0.927 64 K CB 0.428 32.971 32.500 0.072 0.000 0.969 64 K HN 0.414 nan 8.250 nan 0.000 0.490 65 N N 0.810 119.578 118.700 0.114 0.000 2.219 65 N HA 0.034 4.775 4.740 0.002 0.000 0.263 65 N C 0.386 175.962 175.510 0.110 0.000 1.269 65 N CA 0.986 54.102 53.050 0.110 0.000 0.831 65 N CB 0.325 38.843 38.487 0.051 0.000 1.059 65 N HN 0.750 nan 8.380 nan 0.000 0.475 66 G N -0.604 108.244 108.800 0.081 0.000 2.347 66 G HA2 0.155 4.116 3.960 0.002 0.000 0.303 66 G HA3 0.155 4.116 3.960 0.002 0.000 0.303 66 G C -1.602 173.180 174.900 -0.196 0.000 1.481 66 G CA -0.851 44.157 45.100 -0.154 0.000 0.914 66 G HN 0.319 nan 8.290 nan 0.000 0.638 67 V N 1.247 120.986 119.914 -0.292 0.000 2.348 67 V HA 0.444 4.565 4.120 0.002 0.000 0.270 67 V C -0.848 175.071 176.094 -0.292 0.000 1.037 67 V CA -0.466 61.740 62.300 -0.156 0.000 0.872 67 V CB 0.445 32.225 31.823 -0.072 0.000 1.002 67 V HN 0.537 nan 8.190 nan 0.000 0.464 68 Y N 3.117 123.435 120.300 0.029 0.000 2.434 68 Y HA 0.291 4.841 4.550 0.002 0.000 0.341 68 Y C 0.946 176.865 175.900 0.031 0.000 0.965 68 Y CA -0.521 57.598 58.100 0.032 0.000 1.205 68 Y CB 0.658 39.140 38.460 0.037 0.000 1.121 68 Y HN 0.614 nan 8.280 nan 0.000 0.507 69 N N 4.761 123.530 118.700 0.114 0.000 2.739 69 N HA 0.082 4.823 4.740 0.002 0.000 0.266 69 N C -1.072 174.490 175.510 0.087 0.000 1.168 69 N CA 0.054 53.152 53.050 0.081 0.000 1.055 69 N CB 0.172 38.686 38.487 0.045 0.000 1.393 69 N HN 0.759 nan 8.380 nan 0.000 0.514 70 E N 1.798 122.053 120.200 0.093 0.000 2.340 70 E HA 0.375 4.726 4.350 0.002 0.000 0.273 70 E C -0.969 175.654 176.600 0.039 0.000 0.891 70 E CA -0.831 55.611 56.400 0.070 0.000 0.757 70 E CB 2.247 31.999 29.700 0.086 0.000 1.231 70 E HN 0.344 nan 8.360 nan 0.000 0.439 71 R N 1.831 122.340 120.500 0.014 0.000 2.393 71 R HA 0.569 4.910 4.340 0.002 0.000 0.310 71 R C -0.714 175.585 176.300 -0.002 0.000 0.968 71 R CA -0.601 55.492 56.100 -0.012 0.000 0.867 71 R CB 1.079 31.340 30.300 -0.064 0.000 1.124 71 R HN 0.322 nan 8.270 nan 0.000 0.450 72 L N 1.453 122.672 121.223 -0.006 0.000 2.386 72 L HA 0.513 4.854 4.340 0.002 0.000 0.271 72 L C -0.349 176.498 176.870 -0.038 0.000 0.993 72 L CA -0.787 54.043 54.840 -0.016 0.000 0.819 72 L CB 2.523 44.573 42.059 -0.014 0.000 1.294 72 L HN 0.528 nan 8.230 nan 0.000 0.414 73 T N 3.685 118.213 114.554 -0.044 0.000 2.833 73 T HA 0.470 4.821 4.350 0.002 0.000 0.297 73 T C -0.128 174.512 174.700 -0.099 0.000 1.015 73 T CA -0.388 61.671 62.100 -0.069 0.000 0.963 73 T CB 0.765 69.613 68.868 -0.034 0.000 0.955 73 T HN 0.170 nan 8.240 nan 0.000 0.449 74 I N 4.694 125.165 120.570 -0.165 0.000 2.379 74 I HA 0.200 4.371 4.170 0.002 0.000 0.290 74 I C 1.663 177.693 176.117 -0.144 0.000 1.063 74 I CA 0.007 61.203 61.300 -0.174 0.000 1.351 74 I CB 0.444 38.247 38.000 -0.328 0.000 1.410 74 I HN 0.741 nan 8.210 nan 0.000 0.505 75 T N 2.660 117.155 114.554 -0.099 0.000 2.975 75 T HA 0.168 4.519 4.350 0.002 0.000 0.257 75 T C 0.866 175.523 174.700 -0.073 0.000 1.003 75 T CA -0.308 61.740 62.100 -0.086 0.000 0.932 75 T CB 0.426 69.252 68.868 -0.070 0.000 1.087 75 T HN 0.453 nan 8.240 nan 0.000 0.512 76 R N 2.253 122.714 120.500 -0.065 0.000 2.265 76 R HA 0.320 4.661 4.340 0.002 0.000 0.314 76 R C -0.648 175.630 176.300 -0.037 0.000 1.053 76 R CA -0.561 55.506 56.100 -0.055 0.000 0.931 76 R CB 0.383 30.643 30.300 -0.067 0.000 1.024 76 R HN 0.215 nan 8.270 nan 0.000 0.457 77 N N 2.725 121.403 118.700 -0.038 0.000 2.453 77 N HA -0.076 4.665 4.740 0.002 0.000 0.253 77 N C 0.158 175.657 175.510 -0.019 0.000 1.252 77 N CA 0.324 53.355 53.050 -0.032 0.000 0.917 77 N CB 0.368 38.836 38.487 -0.032 0.000 1.117 77 N HN 0.649 nan 8.380 nan 0.000 0.442 78 N N -0.238 118.440 118.700 -0.037 0.000 2.754 78 N HA -0.194 4.547 4.740 0.002 0.000 0.248 78 N C -1.299 174.115 175.510 -0.161 0.000 1.093 78 N CA 0.296 53.337 53.050 -0.014 0.000 0.699 78 N CB -1.148 37.404 38.487 0.108 0.000 1.016 78 N HN 0.514 nan 8.380 nan 0.000 0.552 79 L N 1.531 122.555 121.223 -0.332 0.000 2.322 79 L HA 0.526 4.867 4.340 0.002 0.000 0.279 79 L C -0.398 175.998 176.870 -0.790 0.000 1.036 79 L CA -0.438 54.250 54.840 -0.254 0.000 0.807 79 L CB 1.080 43.174 42.059 0.057 0.000 1.226 79 L HN 0.191 nan 8.230 nan 0.000 0.433 80 H N 6.293 125.300 119.070 -0.106 0.000 2.840 80 H HA 0.421 4.978 4.556 0.002 0.000 0.340 80 H C -1.222 173.982 175.328 -0.208 0.000 1.004 80 H CA -0.552 55.324 56.048 -0.286 0.000 1.288 80 H CB 1.429 31.080 29.762 -0.184 0.000 1.607 80 H HN 0.508 nan 8.280 nan 0.000 0.522 81 L N 2.520 123.605 121.223 -0.228 0.000 2.317 81 L HA 0.491 4.832 4.340 0.002 0.000 0.281 81 L C 0.148 176.954 176.870 -0.106 0.000 1.024 81 L CA -0.604 54.173 54.840 -0.106 0.000 0.810 81 L CB 1.971 44.012 42.059 -0.029 0.000 1.240 81 L HN 0.327 nan 8.230 nan 0.000 0.427 82 K N 1.757 122.105 120.400 -0.086 0.000 2.578 82 K HA 0.513 4.834 4.320 0.002 0.000 0.250 82 K C -0.378 176.159 176.600 -0.105 0.000 0.955 82 K CA -0.447 55.791 56.287 -0.081 0.000 0.825 82 K CB 1.840 34.317 32.500 -0.038 0.000 1.151 82 K HN 0.758 nan 8.250 nan 0.000 0.432 83 G N 1.876 110.639 108.800 -0.062 0.000 2.476 83 G HA2 0.016 3.977 3.960 0.002 0.000 0.269 83 G HA3 0.016 3.977 3.960 0.002 0.000 0.269 83 G C 0.439 175.312 174.900 -0.046 0.000 1.195 83 G CA -0.321 44.751 45.100 -0.047 0.000 0.843 83 G HN 0.904 nan 8.290 nan 0.000 0.545 84 E N -0.346 119.833 120.200 -0.036 0.000 2.110 84 E HA -0.055 4.296 4.350 0.002 0.000 0.193 84 E C 0.919 177.519 176.600 -0.000 0.000 0.988 84 E CA 1.243 57.629 56.400 -0.024 0.000 0.804 84 E CB 0.081 29.776 29.700 -0.008 0.000 0.745 84 E HN 0.487 nan 8.360 nan 0.000 0.458 85 S N -1.971 113.736 115.700 0.013 0.000 2.537 85 S HA 0.305 4.776 4.470 0.002 0.000 0.271 85 S C 0.059 174.675 174.600 0.026 0.000 1.148 85 S CA -0.908 57.302 58.200 0.018 0.000 0.868 85 S CB 1.577 64.788 63.200 0.019 0.000 1.115 85 S HN 0.176 nan 8.310 nan 0.000 0.461 86 R N 1.602 122.117 120.500 0.025 0.000 2.096 86 R HA -0.072 4.269 4.340 0.002 0.000 0.235 86 R C 1.617 177.936 176.300 0.032 0.000 1.127 86 R CA 2.095 58.215 56.100 0.033 0.000 0.968 86 R CB -0.602 29.717 30.300 0.032 0.000 0.861 86 R HN 0.858 nan 8.270 nan 0.000 0.440 87 N N -1.476 117.238 118.700 0.024 0.000 2.188 87 N HA -0.107 4.634 4.740 0.002 0.000 0.184 87 N C 1.522 177.048 175.510 0.026 0.000 1.018 87 N CA 1.017 54.079 53.050 0.020 0.000 0.858 87 N CB -0.029 38.465 38.487 0.013 0.000 0.989 87 N HN 0.307 nan 8.380 nan 0.000 0.426 88 G N -0.459 108.361 108.800 0.033 0.000 2.784 88 G HA2 0.338 4.299 3.960 0.002 0.000 0.208 88 G HA3 0.338 4.299 3.960 0.002 0.000 0.208 88 G C 0.061 175.003 174.900 0.069 0.000 1.120 88 G CA -0.083 45.041 45.100 0.039 0.000 0.774 88 G HN 0.271 nan 8.290 nan 0.000 0.528 89 A N 0.853 123.724 122.820 0.084 0.000 2.280 89 A HA 0.677 4.998 4.320 0.002 0.000 0.320 89 A C -0.958 176.711 177.584 0.142 0.000 1.366 89 A CA -0.302 51.819 52.037 0.140 0.000 0.938 89 A CB 0.981 20.037 19.000 0.094 0.000 1.157 89 A HN 0.201 nan 8.150 nan 0.000 0.536 90 V N 4.315 124.349 119.914 0.201 0.000 2.588 90 V HA 0.418 4.539 4.120 0.002 0.000 0.304 90 V C -0.379 175.851 176.094 0.226 0.000 1.042 90 V CA -0.292 62.104 62.300 0.161 0.000 0.877 90 V CB 1.670 33.553 31.823 0.099 0.000 0.996 90 V HN 0.745 nan 8.190 nan 0.000 0.425 91 I N 4.055 124.722 120.570 0.162 0.000 2.330 91 I HA 0.807 4.978 4.170 0.002 0.000 0.289 91 I C 0.182 176.365 176.117 0.110 0.000 1.001 91 I CA -0.333 61.059 61.300 0.153 0.000 1.193 91 I CB 1.562 39.632 38.000 0.116 0.000 1.345 91 I HN 0.714 nan 8.210 nan 0.000 0.461 92 A N 5.218 128.099 122.820 0.102 0.000 2.455 92 A HA 0.978 5.299 4.320 0.002 0.000 0.300 92 A C -1.065 176.554 177.584 0.057 0.000 1.040 92 A CA -0.482 51.598 52.037 0.071 0.000 0.697 92 A CB 1.847 20.885 19.000 0.063 0.000 1.265 92 A HN 0.831 nan 8.150 nan 0.000 0.407 93 A N 0.469 123.314 122.820 0.043 0.000 2.594 93 A HA 0.889 5.210 4.320 0.002 0.000 0.295 93 A C -0.507 177.098 177.584 0.035 0.000 1.071 93 A CA 0.043 52.094 52.037 0.024 0.000 0.685 93 A CB 1.277 20.268 19.000 -0.014 0.000 1.285 93 A HN 2.456 nan 8.150 nan 0.000 0.405 94 A N 1.179 124.024 122.820 0.043 0.000 2.256 94 A HA 0.769 5.090 4.320 0.002 0.000 0.317 94 A C -0.320 177.291 177.584 0.045 0.000 1.318 94 A CA -0.249 51.847 52.037 0.099 0.000 0.894 94 A CB 0.131 19.216 19.000 0.142 0.000 1.165 94 A HN 1.118 nan 8.150 nan 0.000 0.525 95 T N 1.490 116.044 114.554 -0.000 0.000 3.237 95 T HA 0.609 4.960 4.350 0.002 0.000 0.319 95 T C -0.231 174.344 174.700 -0.208 0.000 1.037 95 T CA -0.037 61.965 62.100 -0.164 0.000 1.048 95 T CB 1.412 70.031 68.868 -0.415 0.000 1.081 95 T HN 1.160 nan 8.240 nan 0.000 0.455 96 A N 1.829 124.437 122.820 -0.353 0.000 2.282 96 A HA 0.901 5.222 4.320 0.002 0.000 0.319 96 A C 1.581 179.037 177.584 -0.214 0.000 1.121 96 A CA -0.217 51.487 52.037 -0.556 0.000 0.836 96 A CB 0.413 18.640 19.000 -1.287 0.000 1.146 96 A HN 1.077 nan 8.150 nan 0.000 0.494 97 A N 0.850 123.577 122.820 -0.155 0.000 1.948 97 A HA 0.030 4.351 4.320 0.002 0.000 0.220 97 A C 1.916 179.516 177.584 0.027 0.000 1.177 97 A CA 2.294 54.325 52.037 -0.011 0.000 0.636 97 A CB -0.974 18.008 19.000 -0.032 0.000 0.815 97 A HN 1.511 nan 8.150 nan 0.000 0.449 98 G N -1.386 107.384 108.800 -0.051 0.000 2.985 98 G HA2 0.256 4.217 3.960 0.002 0.000 0.209 98 G HA3 0.256 4.217 3.960 0.002 0.000 0.209 98 G C 0.525 175.443 174.900 0.029 0.000 1.165 98 G CA 0.589 45.682 45.100 -0.012 0.000 0.776 98 G HN 0.374 nan 8.290 nan 0.000 0.541 99 T N 1.752 116.347 114.554 0.068 0.000 2.888 99 T HA 0.301 4.652 4.350 0.002 0.000 0.301 99 T C 0.348 175.198 174.700 0.250 0.000 1.001 99 T CA 0.089 62.294 62.100 0.176 0.000 1.147 99 T CB 1.192 70.186 68.868 0.210 0.000 0.931 99 T HN -0.026 nan 8.240 nan 0.000 0.541 100 L N 3.671 124.978 121.223 0.140 0.000 2.334 100 L HA 0.415 4.756 4.340 0.002 0.000 0.277 100 L C 0.932 177.798 176.870 -0.007 0.000 1.075 100 L CA -0.793 54.061 54.840 0.023 0.000 0.804 100 L CB 0.775 42.839 42.059 0.009 0.000 1.174 100 L HN 0.566 nan 8.230 nan 0.000 0.438 101 K N 1.062 121.321 120.400 -0.236 0.000 2.488 101 K HA 0.314 4.635 4.320 0.002 0.000 0.255 101 K C 1.135 177.665 176.600 -0.117 0.000 1.036 101 K CA -0.704 55.426 56.287 -0.262 0.000 0.990 101 K CB 0.489 32.623 32.500 -0.609 0.000 1.304 101 K HN 0.467 nan 8.250 nan 0.000 0.505 102 S N 1.677 117.321 115.700 -0.094 0.000 2.359 102 S HA -0.172 4.299 4.470 0.002 0.000 0.224 102 S C 1.306 175.870 174.600 -0.061 0.000 1.035 102 S CA 2.066 60.237 58.200 -0.048 0.000 1.018 102 S CB -0.577 62.604 63.200 -0.031 0.000 0.876 102 S HN 0.748 nan 8.310 nan 0.000 0.448 103 D N 0.660 121.004 120.400 -0.093 0.000 2.392 103 D HA 0.192 4.833 4.640 0.002 0.000 0.228 103 D C 1.229 177.483 176.300 -0.076 0.000 1.003 103 D CA 0.742 54.694 54.000 -0.080 0.000 0.917 103 D CB -0.888 39.858 40.800 -0.091 0.000 0.890 103 D HN 0.448 nan 8.370 nan 0.000 0.532 104 G N -0.238 108.512 108.800 -0.083 0.000 2.162 104 G HA2 -0.289 3.672 3.960 0.002 0.000 0.260 104 G HA3 -0.289 3.672 3.960 0.002 0.000 0.260 104 G C 0.378 175.232 174.900 -0.077 0.000 0.976 104 G CA 0.530 45.592 45.100 -0.063 0.000 0.655 104 G HN 0.861 nan 8.290 nan 0.000 0.533 105 S N -0.790 114.838 115.700 -0.121 0.000 2.672 105 S HA 0.734 5.205 4.470 0.002 0.000 0.276 105 S C 0.174 174.676 174.600 -0.163 0.000 1.207 105 S CA -0.589 57.538 58.200 -0.121 0.000 1.002 105 S CB 1.915 65.040 63.200 -0.126 0.000 0.998 105 S HN 0.404 nan 8.310 nan 0.000 0.542 106 K N 0.364 120.703 120.400 -0.101 0.000 2.237 106 K HA 0.130 4.451 4.320 0.002 0.000 0.270 106 K C 0.136 176.690 176.600 -0.077 0.000 1.015 106 K CA -0.246 56.009 56.287 -0.055 0.000 0.949 106 K CB 0.453 32.957 32.500 0.007 0.000 0.976 106 K HN 0.766 nan 8.250 nan 0.000 0.472 107 W N 1.599 122.895 121.300 -0.008 0.000 2.358 107 W HA -0.104 4.557 4.660 0.002 0.000 0.303 107 W C 1.126 177.652 176.519 0.011 0.000 1.208 107 W CA 1.642 58.989 57.345 0.004 0.000 1.274 107 W CB -0.202 29.256 29.460 -0.003 0.000 1.138 107 W HN 0.948 nan 8.180 nan 0.000 0.515 108 G N -0.619 108.312 108.800 0.218 0.000 2.795 108 G HA2 -0.271 3.690 3.960 0.002 0.000 0.664 108 G HA3 -0.271 3.690 3.960 0.002 0.000 0.664 108 G C 0.395 175.374 174.900 0.131 0.000 1.381 108 G CA -0.272 44.911 45.100 0.139 0.000 0.853 108 G HN 0.033 nan 8.290 nan 0.000 0.545 109 T N 1.072 115.678 114.554 0.086 0.000 2.643 109 T HA 0.062 4.413 4.350 0.002 0.000 0.264 109 T C 2.983 177.751 174.700 0.114 0.000 1.045 109 T CA 3.231 65.363 62.100 0.054 0.000 1.155 109 T CB -0.692 68.164 68.868 -0.019 0.000 0.863 109 T HN 1.702 nan 8.240 nan 0.000 0.420 110 A N 1.440 124.355 122.820 0.157 0.000 1.892 110 A HA 0.009 4.330 4.320 0.002 0.000 0.218 110 A C 2.609 180.283 177.584 0.149 0.000 1.188 110 A CA 2.040 54.105 52.037 0.047 0.000 0.631 110 A CB -1.434 17.620 19.000 0.089 0.000 0.822 110 A HN 0.542 nan 8.150 nan 0.000 0.447 111 G N -0.436 108.495 108.800 0.218 0.000 2.509 111 G HA2 -0.095 3.866 3.960 0.002 0.000 0.218 111 G HA3 -0.095 3.866 3.960 0.002 0.000 0.218 111 G C 1.743 176.750 174.900 0.177 0.000 1.124 111 G CA 1.491 46.786 45.100 0.326 0.000 0.776 111 G HN 0.891 nan 8.290 nan 0.000 0.547 112 S N -0.385 115.362 115.700 0.078 0.000 2.489 112 S HA 0.143 4.614 4.470 0.002 0.000 0.228 112 S C 1.337 175.873 174.600 -0.107 0.000 0.995 112 S CA 0.533 58.677 58.200 -0.094 0.000 0.934 112 S CB -0.126 63.046 63.200 -0.047 0.000 0.771 112 S HN 0.160 nan 8.310 nan 0.000 0.522 113 S N 1.424 117.126 115.700 0.004 0.000 2.537 113 S HA 0.159 4.630 4.470 0.002 0.000 0.286 113 S C 1.197 175.791 174.600 -0.010 0.000 1.299 113 S CA -0.029 58.204 58.200 0.055 0.000 1.067 113 S CB 0.371 63.681 63.200 0.184 0.000 0.864 113 S HN 0.514 nan 8.310 nan 0.000 0.494 114 T N 5.400 119.959 114.554 0.008 0.000 2.701 114 T HA 0.086 4.437 4.350 0.002 0.000 0.263 114 T C 0.596 175.303 174.700 0.012 0.000 1.040 114 T CA 1.082 63.181 62.100 -0.003 0.000 1.147 114 T CB -0.098 68.785 68.868 0.026 0.000 0.865 114 T HN 0.592 nan 8.240 nan 0.000 0.426 115 I N 1.251 121.844 120.570 0.038 0.000 2.436 115 I HA 0.289 4.460 4.170 0.002 0.000 0.289 115 I C -0.772 175.354 176.117 0.016 0.000 1.010 115 I CA -0.532 60.777 61.300 0.016 0.000 1.098 115 I CB 2.313 40.331 38.000 0.030 0.000 1.266 115 I HN -0.034 nan 8.210 nan 0.000 0.434 116 T N 6.534 121.063 114.554 -0.042 0.000 2.786 116 T HA 0.490 4.841 4.350 0.002 0.000 0.283 116 T C -0.146 174.417 174.700 -0.228 0.000 0.992 116 T CA -0.409 61.636 62.100 -0.092 0.000 0.954 116 T CB 1.185 70.032 68.868 -0.034 0.000 0.934 116 T HN 0.173 nan 8.240 nan 0.000 0.440 117 I N 3.420 123.811 120.570 -0.298 0.000 2.291 117 I HA 0.288 4.459 4.170 0.002 0.000 0.290 117 I C 0.559 176.488 176.117 -0.313 0.000 1.050 117 I CA -0.290 60.800 61.300 -0.349 0.000 1.245 117 I CB 0.520 38.332 38.000 -0.313 0.000 1.405 117 I HN 0.591 nan 8.210 nan 0.000 0.478 118 S N 4.479 120.023 115.700 -0.259 0.000 2.711 118 S HA 0.631 5.102 4.470 0.002 0.000 0.247 118 S C 0.411 174.915 174.600 -0.160 0.000 1.079 118 S CA -0.423 57.649 58.200 -0.212 0.000 1.050 118 S CB 0.798 63.889 63.200 -0.181 0.000 0.885 118 S HN 0.760 nan 8.310 nan 0.000 0.498 119 A N 1.423 124.149 122.820 -0.157 0.000 2.564 119 A HA 0.768 5.089 4.320 0.002 0.000 0.288 119 A C -1.032 176.489 177.584 -0.106 0.000 1.164 119 A CA -0.909 51.060 52.037 -0.113 0.000 0.712 119 A CB 1.269 20.216 19.000 -0.089 0.000 1.303 119 A HN 0.220 nan 8.150 nan 0.000 0.418 120 K N 0.553 120.898 120.400 -0.093 0.000 2.095 120 K HA 0.445 4.766 4.320 0.002 0.000 0.252 120 K C -1.034 175.516 176.600 -0.085 0.000 0.977 120 K CA -0.591 55.627 56.287 -0.115 0.000 0.900 120 K CB 0.595 33.020 32.500 -0.125 0.000 1.060 120 K HN 0.639 nan 8.250 nan 0.000 0.449 121 D N 0.815 121.141 120.400 -0.124 0.000 2.772 121 D HA -0.221 4.420 4.640 0.002 0.000 0.233 121 D C -0.568 175.700 176.300 -0.053 0.000 1.143 121 D CA 0.911 54.881 54.000 -0.050 0.000 0.700 121 D CB -1.205 39.602 40.800 0.012 0.000 1.076 121 D HN 0.358 nan 8.370 nan 0.000 0.430 122 F N 1.750 121.566 119.950 -0.223 0.000 2.429 122 F HA 0.325 4.853 4.527 0.002 0.000 0.348 122 F C 0.712 176.353 175.800 -0.264 0.000 1.109 122 F CA -0.154 57.663 58.000 -0.305 0.000 1.232 122 F CB 0.898 39.750 39.000 -0.246 0.000 1.157 122 F HN -0.038 nan 8.300 nan 0.000 0.564 123 S N 4.432 119.482 115.700 -1.084 0.000 2.549 123 S HA 0.920 5.391 4.470 0.002 0.000 0.280 123 S C -1.170 172.714 174.600 -1.194 0.000 1.109 123 S CA -0.558 57.127 58.200 -0.859 0.000 0.905 123 S CB 1.551 64.627 63.200 -0.206 0.000 1.081 123 S HN 1.156 nan 8.310 nan 0.000 0.477 124 A N 1.523 123.885 122.820 -0.764 0.000 2.393 124 A HA 0.818 5.139 4.320 0.002 0.000 0.306 124 A C -0.821 176.638 177.584 -0.209 0.000 1.050 124 A CA -0.662 51.178 52.037 -0.328 0.000 0.724 124 A CB 1.836 20.906 19.000 0.116 0.000 1.248 124 A HN 0.920 nan 8.150 nan 0.000 0.424 125 Q N 1.134 120.850 119.800 -0.141 0.000 2.359 125 Q HA 0.558 4.899 4.340 0.002 0.000 0.274 125 Q C -0.672 175.304 176.000 -0.040 0.000 1.074 125 Q CA -0.317 55.416 55.803 -0.115 0.000 0.810 125 Q CB 1.746 30.391 28.738 -0.155 0.000 1.342 125 Q HN 1.090 nan 8.270 nan 0.000 0.427 126 S N 1.213 116.904 115.700 -0.015 0.000 3.628 126 S HA -0.195 4.276 4.470 0.002 0.000 0.373 126 S C -0.729 173.884 174.600 0.021 0.000 0.968 126 S CA 1.314 59.517 58.200 0.005 0.000 1.215 126 S CB -1.891 61.306 63.200 -0.005 0.000 0.912 126 S HN 0.558 nan 8.310 nan 0.000 0.495 127 L N -3.605 117.647 121.223 0.048 0.000 2.720 127 L HA 0.959 5.300 4.340 0.002 0.000 0.261 127 L C -0.391 176.531 176.870 0.087 0.000 1.046 127 L CA -0.736 54.143 54.840 0.065 0.000 0.886 127 L CB 1.469 43.567 42.059 0.065 0.000 1.493 127 L HN -0.056 nan 8.230 nan 0.000 0.407 128 T N 1.519 116.126 114.554 0.087 0.000 2.829 128 T HA 0.799 5.150 4.350 0.002 0.000 0.280 128 T C -0.533 174.223 174.700 0.094 0.000 0.999 128 T CA -0.066 62.082 62.100 0.081 0.000 0.983 128 T CB 1.160 70.063 68.868 0.057 0.000 0.968 128 T HN 0.545 nan 8.240 nan 0.000 0.446 129 I N 3.474 124.097 120.570 0.089 0.000 2.389 129 I HA 0.483 4.654 4.170 0.002 0.000 0.288 129 I C 0.114 176.266 176.117 0.058 0.000 0.999 129 I CA -0.809 60.544 61.300 0.088 0.000 1.129 129 I CB 1.400 39.464 38.000 0.106 0.000 1.288 129 I HN 0.329 nan 8.210 nan 0.000 0.444 130 R N 3.878 124.411 120.500 0.055 0.000 2.711 130 R HA 0.446 4.787 4.340 0.002 0.000 0.284 130 R C -0.679 175.654 176.300 0.054 0.000 0.968 130 R CA -1.023 55.101 56.100 0.040 0.000 0.924 130 R CB 1.854 32.175 30.300 0.034 0.000 1.162 130 R HN 0.447 nan 8.270 nan 0.000 0.465 131 N N 1.407 120.144 118.700 0.062 0.000 2.425 131 N HA 0.069 4.810 4.740 0.002 0.000 0.268 131 N C -0.767 174.824 175.510 0.134 0.000 0.991 131 N CA -0.142 52.965 53.050 0.096 0.000 0.931 131 N CB 1.370 39.926 38.487 0.114 0.000 1.130 131 N HN 0.508 nan 8.380 nan 0.000 0.493 132 D N 2.081 122.562 120.400 0.135 0.000 2.328 132 D HA 0.003 4.644 4.640 0.002 0.000 0.221 132 D C 0.030 176.444 176.300 0.190 0.000 1.072 132 D CA -0.088 53.995 54.000 0.139 0.000 0.850 132 D CB -0.327 40.527 40.800 0.090 0.000 0.922 132 D HN 0.455 nan 8.370 nan 0.000 0.516 133 F N 2.200 122.212 119.950 0.104 0.000 2.593 133 F HA -0.028 4.500 4.527 0.002 0.000 0.393 133 F C 0.690 176.581 175.800 0.152 0.000 1.037 133 F CA -0.454 57.611 58.000 0.108 0.000 1.195 133 F CB 0.481 39.546 39.000 0.107 0.000 1.034 133 F HN -0.243 nan 8.300 nan 0.000 0.552 134 D N 7.191 127.218 120.400 -0.622 0.000 2.558 134 D HA -0.048 4.593 4.640 0.002 0.000 0.221 134 D C 1.085 176.833 176.300 -0.921 0.000 1.143 134 D CA -0.075 53.610 54.000 -0.526 0.000 1.010 134 D CB -0.475 40.150 40.800 -0.292 0.000 1.068 134 D HN 0.596 nan 8.370 nan 0.000 0.511 135 F N 4.250 123.544 119.950 -1.093 0.000 2.091 135 F HA -0.091 4.437 4.527 0.002 0.000 0.299 135 F C -1.080 174.334 175.800 -0.643 0.000 1.103 135 F CA 1.173 58.633 58.000 -0.901 0.000 1.228 135 F CB -0.799 37.775 39.000 -0.710 0.000 0.984 135 F HN 0.282 nan 8.300 nan 0.000 0.477 136 P HA -0.144 nan 4.420 nan 0.000 0.216 136 P C 1.553 178.612 177.300 -0.402 0.000 1.153 136 P CA 2.364 65.185 63.100 -0.464 0.000 0.848 136 P CB -0.376 31.181 31.700 -0.238 0.000 0.787 137 A N -0.290 122.319 122.820 -0.352 0.000 1.902 137 A HA -0.263 4.058 4.320 0.002 0.000 0.217 137 A C 2.296 179.711 177.584 -0.281 0.000 1.181 137 A CA 2.230 54.112 52.037 -0.258 0.000 0.623 137 A CB -1.920 16.956 19.000 -0.206 0.000 0.818 137 A HN 0.180 nan 8.150 nan 0.000 0.443 138 N N -0.610 117.856 118.700 -0.390 0.000 2.061 138 N HA -0.211 4.530 4.740 0.002 0.000 0.193 138 N C 1.877 177.203 175.510 -0.306 0.000 1.030 138 N CA 1.936 54.806 53.050 -0.301 0.000 0.856 138 N CB -0.176 38.142 38.487 -0.281 0.000 1.023 138 N HN 0.391 nan 8.380 nan 0.000 0.424 139 Q N -0.263 119.240 119.800 -0.494 0.000 2.167 139 Q HA 0.028 4.369 4.340 0.002 0.000 0.202 139 Q C 1.932 177.783 176.000 -0.248 0.000 0.970 139 Q CA 1.245 56.794 55.803 -0.422 0.000 0.855 139 Q CB -0.520 27.853 28.738 -0.609 0.000 0.911 139 Q HN 0.552 nan 8.270 nan 0.000 0.438 140 A N 0.943 123.628 122.820 -0.225 0.000 2.119 140 A HA -0.075 4.246 4.320 0.002 0.000 0.217 140 A C 0.879 178.400 177.584 -0.106 0.000 1.153 140 A CA 0.331 52.282 52.037 -0.142 0.000 0.692 140 A CB -0.129 18.796 19.000 -0.124 0.000 0.799 140 A HN 0.140 nan 8.150 nan 0.000 0.458 141 K N 1.231 121.564 120.400 -0.112 0.000 2.414 141 K HA 0.235 4.556 4.320 0.002 0.000 0.272 141 K C 0.023 176.588 176.600 -0.060 0.000 0.993 141 K CA -0.172 56.071 56.287 -0.075 0.000 0.964 141 K CB 0.408 32.869 32.500 -0.065 0.000 0.925 141 K HN 0.237 nan 8.250 nan 0.000 0.487 142 S N 2.195 117.870 115.700 -0.042 0.000 2.560 142 S HA -0.042 4.429 4.470 0.002 0.000 0.284 142 S C 0.602 175.185 174.600 -0.028 0.000 1.327 142 S CA -0.531 57.650 58.200 -0.033 0.000 1.055 142 S CB 0.561 63.747 63.200 -0.024 0.000 0.868 142 S HN 0.524 nan 8.310 nan 0.000 0.506 143 D N 2.012 122.397 120.400 -0.025 0.000 2.182 143 D HA -0.101 4.540 4.640 0.002 0.000 0.201 143 D C 1.996 178.289 176.300 -0.012 0.000 0.986 143 D CA 1.541 55.529 54.000 -0.019 0.000 0.847 143 D CB -0.328 40.463 40.800 -0.016 0.000 0.942 143 D HN 0.619 nan 8.370 nan 0.000 0.467 144 S N -0.345 115.349 115.700 -0.011 0.000 2.562 144 S HA -0.087 4.384 4.470 0.002 0.000 0.221 144 S C 0.707 175.304 174.600 -0.006 0.000 0.975 144 S CA -0.240 57.956 58.200 -0.007 0.000 0.918 144 S CB 0.103 63.299 63.200 -0.006 0.000 0.772 144 S HN -0.029 nan 8.310 nan 0.000 0.531 145 D N 2.971 123.366 120.400 -0.009 0.000 2.382 145 D HA 0.121 4.762 4.640 0.002 0.000 0.259 145 D C 1.302 177.603 176.300 0.000 0.000 1.224 145 D CA 0.438 54.434 54.000 -0.006 0.000 0.894 145 D CB 1.334 42.127 40.800 -0.012 0.000 1.127 145 D HN 0.357 nan 8.370 nan 0.000 0.487 146 S N 1.763 117.466 115.700 0.004 0.000 2.474 146 S HA -0.176 4.295 4.470 0.002 0.000 0.235 146 S C 1.707 176.317 174.600 0.017 0.000 0.997 146 S CA 0.976 59.181 58.200 0.009 0.000 0.949 146 S CB -0.223 62.982 63.200 0.009 0.000 0.766 146 S HN 0.405 nan 8.310 nan 0.000 0.517 147 S N 0.414 116.126 115.700 0.018 0.000 2.593 147 S HA 0.178 4.649 4.470 0.002 0.000 0.217 147 S C 0.531 175.155 174.600 0.041 0.000 0.966 147 S CA -0.387 57.832 58.200 0.032 0.000 0.914 147 S CB -0.489 62.729 63.200 0.031 0.000 0.776 147 S HN 0.548 nan 8.310 nan 0.000 0.523 148 K N 1.842 122.257 120.400 0.024 0.000 2.378 148 K HA 0.276 4.597 4.320 0.002 0.000 0.288 148 K C -0.725 175.899 176.600 0.041 0.000 1.057 148 K CA -0.346 55.954 56.287 0.022 0.000 0.971 148 K CB 0.142 32.637 32.500 -0.009 0.000 0.975 148 K HN 0.359 nan 8.250 nan 0.000 0.475 149 I N 5.269 125.889 120.570 0.083 0.000 2.441 149 I HA 0.001 4.172 4.170 0.002 0.000 0.287 149 I C 1.151 177.306 176.117 0.063 0.000 1.049 149 I CA -0.053 61.293 61.300 0.076 0.000 1.381 149 I CB 1.281 39.334 38.000 0.089 0.000 1.409 149 I HN 0.696 nan 8.210 nan 0.000 0.523 150 K N 2.627 123.049 120.400 0.037 0.000 2.128 150 K HA 0.003 4.324 4.320 0.002 0.000 0.202 150 K C -0.059 176.564 176.600 0.039 0.000 1.050 150 K CA 0.664 56.973 56.287 0.036 0.000 0.966 150 K CB 0.224 32.738 32.500 0.023 0.000 0.759 150 K HN 0.535 nan 8.250 nan 0.000 0.454 151 D N 1.361 121.768 120.400 0.012 0.000 2.470 151 D HA -0.008 4.633 4.640 0.002 0.000 0.226 151 D C 0.335 176.607 176.300 -0.046 0.000 1.196 151 D CA 0.357 54.350 54.000 -0.012 0.000 0.979 151 D CB 1.031 41.819 40.800 -0.020 0.000 1.059 151 D HN 0.244 nan 8.370 nan 0.000 0.515 152 T N -1.601 112.972 114.554 0.032 0.000 3.107 152 T HA -0.069 4.282 4.350 0.002 0.000 0.249 152 T C 0.894 175.626 174.700 0.053 0.000 1.096 152 T CA -0.530 61.648 62.100 0.129 0.000 1.012 152 T CB 0.038 69.198 68.868 0.487 0.000 0.977 152 T HN 0.222 nan 8.240 nan 0.000 0.527 153 Q N 1.718 121.480 119.800 -0.064 0.000 2.330 153 Q HA 0.494 4.835 4.340 0.002 0.000 0.279 153 Q C -0.655 175.285 176.000 -0.099 0.000 1.024 153 Q CA -0.213 55.523 55.803 -0.111 0.000 0.900 153 Q CB 0.614 29.221 28.738 -0.217 0.000 1.221 153 Q HN 0.349 nan 8.270 nan 0.000 0.396 154 A N 3.155 125.963 122.820 -0.019 0.000 2.679 154 A HA 0.437 4.758 4.320 0.002 0.000 0.288 154 A C -0.776 176.853 177.584 0.075 0.000 1.160 154 A CA -0.752 51.294 52.037 0.014 0.000 0.763 154 A CB 0.892 19.966 19.000 0.123 0.000 1.270 154 A HN 0.460 nan 8.150 nan 0.000 0.417 155 V N 2.264 122.221 119.914 0.073 0.000 2.555 155 V HA 0.377 4.498 4.120 0.002 0.000 0.286 155 V C 1.484 177.646 176.094 0.112 0.000 1.044 155 V CA 0.728 63.110 62.300 0.137 0.000 1.026 155 V CB 0.979 32.921 31.823 0.199 0.000 0.981 155 V HN 1.042 nan 8.190 nan 0.000 0.480 156 A N 5.023 127.912 122.820 0.116 0.000 1.861 156 A HA 0.271 4.592 4.320 0.002 0.000 0.212 156 A C 0.570 178.213 177.584 0.098 0.000 1.199 156 A CA 0.956 53.045 52.037 0.087 0.000 0.613 156 A CB -0.007 19.030 19.000 0.062 0.000 0.846 156 A HN 0.624 nan 8.150 nan 0.000 0.446 157 L N -1.665 119.630 121.223 0.121 0.000 2.410 157 L HA 0.626 4.967 4.340 0.002 0.000 0.270 157 L C -1.701 175.299 176.870 0.217 0.000 0.983 157 L CA -0.840 54.072 54.840 0.121 0.000 0.822 157 L CB 2.042 44.122 42.059 0.035 0.000 1.285 157 L HN 0.280 nan 8.230 nan 0.000 0.409 158 Y N 5.405 125.720 120.300 0.025 0.000 2.332 158 Y HA 0.635 5.186 4.550 0.002 0.000 0.326 158 Y C -1.370 174.491 175.900 -0.065 0.000 0.978 158 Y CA -1.498 56.589 58.100 -0.022 0.000 1.205 158 Y CB 1.480 39.919 38.460 -0.035 0.000 1.131 158 Y HN 0.346 nan 8.280 nan 0.000 0.462 159 V N 6.770 126.680 119.914 -0.007 0.000 2.364 159 V HA 0.333 4.454 4.120 0.002 0.000 0.272 159 V C 0.552 176.404 176.094 -0.404 0.000 1.036 159 V CA -0.287 61.924 62.300 -0.149 0.000 0.880 159 V CB 0.748 32.631 31.823 0.099 0.000 0.991 159 V HN 0.868 nan 8.190 nan 0.000 0.460 160 T N 1.726 115.911 114.554 -0.615 0.000 2.824 160 T HA 0.327 4.678 4.350 0.002 0.000 0.277 160 T C 0.980 175.510 174.700 -0.282 0.000 0.975 160 T CA -0.663 61.058 62.100 -0.631 0.000 0.966 160 T CB 0.947 69.410 68.868 -0.676 0.000 1.054 160 T HN 0.544 nan 8.240 nan 0.000 0.533 161 K N 0.243 120.524 120.400 -0.199 0.000 2.360 161 K HA -0.027 4.294 4.320 0.002 0.000 0.201 161 K C 1.817 178.344 176.600 -0.123 0.000 1.046 161 K CA 1.038 57.255 56.287 -0.118 0.000 0.940 161 K CB -0.134 32.318 32.500 -0.079 0.000 0.748 161 K HN 0.444 nan 8.250 nan 0.000 0.465 162 S N -0.017 115.590 115.700 -0.155 0.000 2.577 162 S HA 0.063 4.534 4.470 0.002 0.000 0.219 162 S C 1.068 175.577 174.600 -0.151 0.000 0.962 162 S CA 0.072 58.189 58.200 -0.138 0.000 0.921 162 S CB 1.018 64.139 63.200 -0.132 0.000 0.789 162 S HN 0.448 nan 8.310 nan 0.000 0.497 163 G N 1.157 109.858 108.800 -0.166 0.000 3.936 163 G HA2 0.196 4.157 3.960 0.002 0.000 0.296 163 G HA3 0.196 4.157 3.960 0.002 0.000 0.296 163 G C -0.407 174.400 174.900 -0.156 0.000 1.121 163 G CA -0.427 44.578 45.100 -0.159 0.000 0.899 163 G HN 0.247 nan 8.290 nan 0.000 0.542 164 D N 1.069 121.361 120.400 -0.180 0.000 2.478 164 D HA 0.043 4.684 4.640 0.002 0.000 0.234 164 D C 1.014 177.056 176.300 -0.431 0.000 1.154 164 D CA 0.417 54.264 54.000 -0.255 0.000 0.874 164 D CB 0.284 40.950 40.800 -0.223 0.000 1.198 164 D HN 0.308 nan 8.370 nan 0.000 0.455 165 R N 0.286 120.325 120.500 -0.768 0.000 3.246 165 R HA -0.124 4.217 4.340 0.002 0.000 0.260 165 R C -1.047 174.784 176.300 -0.781 0.000 1.034 165 R CA 0.591 55.730 56.100 -1.602 0.000 0.691 165 R CB -2.196 27.162 30.300 -1.571 0.000 1.186 165 R HN 0.379 nan 8.270 nan 0.000 0.416 166 A N 1.421 124.030 122.820 -0.352 0.000 2.260 166 A HA 0.551 4.872 4.320 0.002 0.000 0.314 166 A C -1.024 176.618 177.584 0.098 0.000 1.257 166 A CA -0.432 51.585 52.037 -0.033 0.000 0.871 166 A CB 0.682 19.752 19.000 0.117 0.000 1.166 166 A HN 0.321 nan 8.150 nan 0.000 0.522 167 Y N 2.714 122.841 120.300 -0.288 0.000 2.341 167 Y HA 0.676 5.227 4.550 0.001 0.000 0.338 167 Y C -1.856 173.616 175.900 -0.715 0.000 0.965 167 Y CA -2.127 55.842 58.100 -0.218 0.000 1.108 167 Y CB 1.160 39.682 38.460 0.102 0.000 1.180 167 Y HN 0.522 nan 8.280 nan 0.000 0.458 168 F N 5.671 125.520 119.950 -0.168 0.000 2.500 168 F HA 0.450 4.978 4.527 0.001 0.000 0.349 168 F C -0.120 175.501 175.800 -0.298 0.000 1.127 168 F CA -0.801 57.047 58.000 -0.254 0.000 0.998 168 F CB 1.525 40.436 39.000 -0.148 0.000 1.237 168 F HN 0.274 nan 8.300 nan 0.000 0.439 169 K N 2.296 122.509 120.400 -0.310 0.000 2.274 169 K HA 0.283 4.604 4.320 0.002 0.000 0.262 169 K C -0.489 176.065 176.600 -0.077 0.000 0.961 169 K CA -0.446 55.695 56.287 -0.242 0.000 0.833 169 K CB 1.062 33.311 32.500 -0.418 0.000 1.102 169 K HN 0.627 nan 8.250 nan 0.000 0.436 170 D N 1.872 122.271 120.400 -0.001 0.000 2.699 170 D HA -0.151 4.490 4.640 0.002 0.000 0.239 170 D C -1.538 174.796 176.300 0.057 0.000 1.136 170 D CA 0.599 54.616 54.000 0.028 0.000 0.668 170 D CB -0.665 40.139 40.800 0.006 0.000 1.060 170 D HN 0.117 nan 8.370 nan 0.000 0.429 171 V N 0.599 120.580 119.914 0.111 0.000 2.628 171 V HA 0.646 4.767 4.120 0.002 0.000 0.306 171 V C 0.353 176.526 176.094 0.132 0.000 1.045 171 V CA -0.366 62.024 62.300 0.149 0.000 0.905 171 V CB 1.985 33.967 31.823 0.264 0.000 0.997 171 V HN 0.268 nan 8.190 nan 0.000 0.436 172 S N 4.999 120.758 115.700 0.098 0.000 2.449 172 S HA 0.723 5.194 4.470 0.002 0.000 0.310 172 S C -0.975 173.655 174.600 0.051 0.000 1.096 172 S CA -0.585 57.651 58.200 0.059 0.000 1.095 172 S CB 0.467 63.685 63.200 0.030 0.000 1.007 172 S HN 0.543 nan 8.310 nan 0.000 0.474 173 L N 5.073 126.310 121.223 0.024 0.000 2.305 173 L HA 0.639 4.980 4.340 0.002 0.000 0.284 173 L C -0.941 175.899 176.870 -0.050 0.000 1.013 173 L CA -0.934 53.908 54.840 0.005 0.000 0.819 173 L CB 1.816 43.877 42.059 0.003 0.000 1.227 173 L HN 0.356 nan 8.230 nan 0.000 0.417 174 V N 2.427 122.309 119.914 -0.052 0.000 2.448 174 V HA 0.934 5.055 4.120 0.002 0.000 0.295 174 V C 0.374 176.397 176.094 -0.119 0.000 1.025 174 V CA -0.221 62.007 62.300 -0.120 0.000 0.859 174 V CB 1.462 33.228 31.823 -0.095 0.000 0.988 174 V HN 0.983 nan 8.190 nan 0.000 0.431 175 G N 2.695 111.352 108.800 -0.237 0.000 2.490 175 G HA2 0.472 4.433 3.960 0.002 0.000 0.308 175 G HA3 0.472 4.433 3.960 0.002 0.000 0.308 175 G C -1.290 173.349 174.900 -0.436 0.000 1.286 175 G CA -0.213 44.774 45.100 -0.188 0.000 0.825 175 G HN 0.377 nan 8.290 nan 0.000 0.479 176 Y N -0.313 119.942 120.300 -0.076 0.000 3.026 176 Y HA 0.447 4.998 4.550 0.002 0.000 0.160 176 Y C 1.438 177.216 175.900 -0.202 0.000 0.896 176 Y CA 0.184 58.165 58.100 -0.198 0.000 1.769 176 Y CB -0.075 38.203 38.460 -0.303 0.000 1.264 176 Y HN 0.459 nan 8.280 nan 0.000 0.400 177 Q N 1.417 121.173 119.800 -0.074 0.000 2.296 177 Q HA 0.119 4.460 4.340 0.002 0.000 0.262 177 Q C -1.193 174.757 176.000 -0.084 0.000 0.981 177 Q CA 0.074 55.801 55.803 -0.128 0.000 0.905 177 Q CB 0.290 28.910 28.738 -0.196 0.000 1.186 177 Q HN 0.432 nan 8.270 nan 0.000 0.399 178 D N 2.801 123.117 120.400 -0.139 0.000 2.746 178 D HA -0.162 4.479 4.640 0.002 0.000 0.236 178 D C 0.218 176.630 176.300 0.188 0.000 1.129 178 D CA 1.327 55.206 54.000 -0.201 0.000 0.691 178 D CB -1.269 39.189 40.800 -0.570 0.000 1.077 178 D HN 0.703 nan 8.370 nan 0.000 0.432 179 T N -0.822 113.854 114.554 0.204 0.000 2.652 179 T HA -0.135 4.216 4.350 0.002 0.000 0.267 179 T C 0.967 175.798 174.700 0.217 0.000 1.039 179 T CA 0.858 63.061 62.100 0.173 0.000 1.153 179 T CB 0.129 69.060 68.868 0.105 0.000 0.863 179 T HN 0.255 nan 8.240 nan 0.000 0.428 180 L N 0.900 122.284 121.223 0.269 0.000 2.349 180 L HA 0.489 4.830 4.340 0.002 0.000 0.278 180 L C -1.630 175.325 176.870 0.142 0.000 0.996 180 L CA -1.221 53.730 54.840 0.185 0.000 0.825 180 L CB 1.241 43.334 42.059 0.056 0.000 1.243 180 L HN 0.079 nan 8.230 nan 0.000 0.412 181 Y N 6.139 126.360 120.300 -0.131 0.000 2.417 181 Y HA 0.588 5.139 4.550 0.002 0.000 0.336 181 Y C -0.830 175.015 175.900 -0.091 0.000 0.961 181 Y CA -1.591 56.151 58.100 -0.597 0.000 1.215 181 Y CB 1.264 39.398 38.460 -0.543 0.000 1.120 181 Y HN 0.419 nan 8.280 nan 0.000 0.499 182 V N 2.878 122.902 119.914 0.183 0.000 2.357 182 V HA 0.736 4.857 4.120 0.002 0.000 0.284 182 V C -0.276 175.935 176.094 0.194 0.000 1.018 182 V CA -0.626 61.801 62.300 0.213 0.000 0.841 182 V CB 1.080 33.067 31.823 0.273 0.000 0.991 182 V HN 0.667 nan 8.190 nan 0.000 0.437 183 S N 3.400 119.165 115.700 0.107 0.000 2.538 183 S HA 0.861 5.332 4.470 0.002 0.000 0.288 183 S C 0.632 175.244 174.600 0.019 0.000 1.108 183 S CA 0.851 59.098 58.200 0.080 0.000 0.971 183 S CB 1.420 64.648 63.200 0.046 0.000 1.041 183 S HN 2.456 nan 8.310 nan 0.000 0.483 184 G N 3.866 112.685 108.800 0.032 0.000 3.594 184 G HA2 -0.180 3.781 3.960 0.002 0.000 0.285 184 G HA3 -0.180 3.781 3.960 0.002 0.000 0.285 184 G C 0.718 175.625 174.900 0.012 0.000 1.551 184 G CA 0.304 45.405 45.100 0.001 0.000 1.061 184 G HN 1.430 nan 8.290 nan 0.000 0.624 185 G N 0.397 109.189 108.800 -0.014 0.000 2.582 185 G HA2 0.575 4.536 3.960 0.002 0.000 0.232 185 G HA3 0.575 4.536 3.960 0.002 0.000 0.232 185 G C 0.001 174.913 174.900 0.020 0.000 1.458 185 G CA 0.080 45.166 45.100 -0.023 0.000 1.062 185 G HN 0.797 nan 8.290 nan 0.000 0.566 186 R N -0.487 120.000 120.500 -0.022 0.000 2.407 186 R HA 0.561 4.902 4.340 0.002 0.000 0.303 186 R C -0.341 176.002 176.300 0.072 0.000 0.981 186 R CA -0.254 55.890 56.100 0.074 0.000 0.905 186 R CB 1.778 32.162 30.300 0.139 0.000 1.099 186 R HN 0.632 nan 8.270 nan 0.000 0.459 187 S N 1.469 117.322 115.700 0.256 0.000 2.569 187 S HA 0.693 5.164 4.470 0.002 0.000 0.280 187 S C -1.311 173.523 174.600 0.389 0.000 1.111 187 S CA -0.871 57.515 58.200 0.309 0.000 0.887 187 S CB 1.609 64.977 63.200 0.279 0.000 1.095 187 S HN 0.445 nan 8.310 nan 0.000 0.476 188 F N 1.796 121.808 119.950 0.104 0.000 2.539 188 F HA 0.742 5.270 4.527 0.001 0.000 0.318 188 F C -2.296 173.451 175.800 -0.087 0.000 1.135 188 F CA -1.912 56.082 58.000 -0.010 0.000 0.915 188 F CB 1.128 40.028 39.000 -0.167 0.000 1.176 188 F HN 0.622 nan 8.300 nan 0.000 0.440 189 F N 3.934 123.673 119.950 -0.351 0.000 2.449 189 F HA 0.549 5.077 4.527 0.001 0.000 0.342 189 F C 0.118 175.630 175.800 -0.481 0.000 1.127 189 F CA -0.755 57.102 58.000 -0.238 0.000 0.975 189 F CB 1.960 40.951 39.000 -0.016 0.000 1.146 189 F HN 0.414 nan 8.300 nan 0.000 0.444 190 S N 2.208 117.749 115.700 -0.265 0.000 2.521 190 S HA 0.460 4.931 4.470 0.002 0.000 0.295 190 S C -0.792 173.808 174.600 0.000 0.000 1.098 190 S CA -0.673 57.386 58.200 -0.234 0.000 0.999 190 S CB 0.615 63.640 63.200 -0.292 0.000 1.034 190 S HN 0.690 nan 8.310 nan 0.000 0.483 191 D N 1.407 121.842 120.400 0.057 0.000 2.708 191 D HA -0.140 4.501 4.640 0.002 0.000 0.236 191 D C 0.264 176.614 176.300 0.084 0.000 1.146 191 D CA 1.222 55.265 54.000 0.071 0.000 0.662 191 D CB -2.341 38.492 40.800 0.054 0.000 1.059 191 D HN 0.708 nan 8.370 nan 0.000 0.428 192 c N -1.094 117.578 118.600 0.120 0.000 2.401 192 c HA 0.823 5.394 4.570 0.002 0.000 0.356 192 c C 0.378 174.530 174.090 0.103 0.000 1.192 192 c CA -1.060 55.354 56.329 0.143 0.000 2.028 192 c CB 2.390 45.049 42.510 0.249 0.000 2.344 192 c HN 0.400 nan 8.230 nan 0.000 0.525 193 R N 1.556 122.104 120.500 0.079 0.000 2.513 193 R HA 0.790 5.131 4.340 0.002 0.000 0.301 193 R C -1.693 174.615 176.300 0.013 0.000 0.968 193 R CA -0.557 55.562 56.100 0.031 0.000 0.872 193 R CB 1.052 31.353 30.300 0.002 0.000 1.177 193 R HN 0.917 nan 8.270 nan 0.000 0.444 194 I N 3.227 123.790 120.570 -0.011 0.000 2.478 194 I HA 0.247 4.418 4.170 0.002 0.000 0.287 194 I C -0.382 175.626 176.117 -0.181 0.000 1.042 194 I CA -0.622 60.656 61.300 -0.036 0.000 1.067 194 I CB 2.218 40.241 38.000 0.038 0.000 1.233 194 I HN 0.639 nan 8.210 nan 0.000 0.431 195 S N 4.022 119.516 115.700 -0.344 0.000 2.568 195 S HA 1.019 5.490 4.470 0.002 0.000 0.302 195 S C -0.331 173.704 174.600 -0.943 0.000 1.082 195 S CA -0.446 57.366 58.200 -0.647 0.000 1.009 195 S CB 2.476 65.410 63.200 -0.443 0.000 1.069 195 S HN 1.051 nan 8.310 nan 0.000 0.500 196 G N 0.382 108.397 108.800 -1.309 0.000 2.321 196 G HA2 0.479 4.440 3.960 0.002 0.000 0.296 196 G HA3 0.479 4.440 3.960 0.002 0.000 0.296 196 G C -0.119 174.497 174.900 -0.473 0.000 1.287 196 G CA 0.138 44.698 45.100 -0.900 0.000 0.846 196 G HN 1.292 nan 8.290 nan 0.000 0.508 197 T N -3.470 111.101 114.554 0.028 0.000 3.463 197 T HA 0.460 4.811 4.350 0.002 0.000 0.203 197 T C 0.361 175.260 174.700 0.331 0.000 0.955 197 T CA 0.670 62.918 62.100 0.247 0.000 1.230 197 T CB -0.088 68.781 68.868 0.003 0.000 1.392 197 T HN 0.926 nan 8.240 nan 0.000 0.361 198 V N 3.407 123.379 119.914 0.097 0.000 2.406 198 V HA 0.355 4.476 4.120 0.002 0.000 0.272 198 V C -0.659 175.473 176.094 0.062 0.000 1.043 198 V CA -0.247 62.110 62.300 0.096 0.000 0.915 198 V CB 0.450 32.275 31.823 0.003 0.000 0.988 198 V HN 0.752 nan 8.190 nan 0.000 0.466 199 D N 3.572 124.033 120.400 0.102 0.000 2.689 199 D HA -0.259 4.382 4.640 0.002 0.000 0.237 199 D C 0.599 176.870 176.300 -0.049 0.000 1.148 199 D CA 1.259 55.214 54.000 -0.075 0.000 0.656 199 D CB -0.984 39.616 40.800 -0.334 0.000 1.050 199 D HN 0.737 nan 8.370 nan 0.000 0.426 200 F N -1.265 118.694 119.950 0.015 0.000 2.748 200 F HA 0.240 4.768 4.527 0.001 0.000 0.299 200 F C 0.646 176.494 175.800 0.079 0.000 1.154 200 F CA -0.216 57.797 58.000 0.022 0.000 1.446 200 F CB 0.092 39.080 39.000 -0.021 0.000 1.112 200 F HN 0.031 nan 8.300 nan 0.000 0.584 201 I N 2.388 122.887 120.570 -0.119 0.000 2.439 201 I HA 0.356 4.527 4.170 0.002 0.000 0.283 201 I C -1.099 175.114 176.117 0.159 0.000 1.023 201 I CA -0.938 60.355 61.300 -0.011 0.000 1.100 201 I CB 1.428 39.261 38.000 -0.280 0.000 1.238 201 I HN 0.088 nan 8.210 nan 0.000 0.445 202 F N 4.299 124.258 119.950 0.014 0.000 2.645 202 F HA 0.991 5.519 4.527 0.001 0.000 0.310 202 F C -0.102 175.855 175.800 0.261 0.000 1.102 202 F CA -0.836 57.194 58.000 0.049 0.000 0.952 202 F CB 1.551 40.426 39.000 -0.209 0.000 1.326 202 F HN 0.670 nan 8.300 nan 0.000 0.456 203 G N 1.577 110.614 108.800 0.394 0.000 2.353 203 G HA2 0.116 4.077 3.960 0.002 0.000 0.615 203 G HA3 0.116 4.077 3.960 0.002 0.000 0.615 203 G C -0.973 174.118 174.900 0.318 0.000 1.280 203 G CA -0.162 45.200 45.100 0.436 0.000 1.000 203 G HN 1.299 nan 8.290 nan 0.000 0.516 204 D N -0.160 120.382 120.400 0.236 0.000 2.398 204 D HA 0.274 4.915 4.640 0.002 0.000 0.210 204 D C 1.166 177.546 176.300 0.133 0.000 1.094 204 D CA 0.689 54.770 54.000 0.135 0.000 0.839 204 D CB 0.329 41.161 40.800 0.055 0.000 0.963 204 D HN 0.900 nan 8.370 nan 0.000 0.506 205 G N 0.392 109.289 108.800 0.163 0.000 2.634 205 G HA2 0.275 4.236 3.960 0.002 0.000 0.255 205 G HA3 0.275 4.236 3.960 0.002 0.000 0.255 205 G C -0.187 174.824 174.900 0.185 0.000 1.205 205 G CA -0.210 44.981 45.100 0.153 0.000 0.884 205 G HN 0.044 nan 8.290 nan 0.000 0.549 206 T N 0.840 115.500 114.554 0.178 0.000 2.747 206 T HA 0.531 4.882 4.350 0.002 0.000 0.301 206 T C 0.213 175.045 174.700 0.220 0.000 0.952 206 T CA 0.174 62.401 62.100 0.212 0.000 0.983 206 T CB 0.855 69.843 68.868 0.201 0.000 0.930 206 T HN 0.818 nan 8.240 nan 0.000 0.494 207 A N 4.089 127.053 122.820 0.240 0.000 2.332 207 A HA 0.702 5.023 4.320 0.002 0.000 0.300 207 A C -0.818 176.809 177.584 0.070 0.000 1.153 207 A CA -0.743 51.399 52.037 0.175 0.000 0.764 207 A CB 0.762 19.909 19.000 0.244 0.000 1.174 207 A HN 0.699 nan 8.150 nan 0.000 0.467 208 L N 2.767 124.015 121.223 0.041 0.000 2.295 208 L HA 0.865 5.206 4.340 0.002 0.000 0.285 208 L C -1.633 175.260 176.870 0.037 0.000 1.035 208 L CA -0.392 54.544 54.840 0.161 0.000 0.806 208 L CB 0.599 42.806 42.059 0.245 0.000 1.214 208 L HN 0.499 nan 8.230 nan 0.000 0.426 209 F N 4.584 124.741 119.950 0.345 0.000 2.460 209 F HA 0.478 5.006 4.527 0.001 0.000 0.341 209 F C 0.161 176.101 175.800 0.234 0.000 1.130 209 F CA -0.582 57.578 58.000 0.267 0.000 0.962 209 F CB 1.308 40.393 39.000 0.140 0.000 1.171 209 F HN 0.529 nan 8.300 nan 0.000 0.436 210 N N 2.454 121.355 118.700 0.336 0.000 2.314 210 N HA 0.203 4.944 4.740 0.002 0.000 0.294 210 N C -0.337 175.296 175.510 0.205 0.000 1.029 210 N CA -0.329 52.897 53.050 0.293 0.000 0.845 210 N CB 1.220 39.935 38.487 0.379 0.000 1.321 210 N HN 0.752 nan 8.380 nan 0.000 0.481 211 N N 1.695 120.510 118.700 0.192 0.000 2.740 211 N HA -0.175 4.566 4.740 0.002 0.000 0.248 211 N C -1.564 174.027 175.510 0.135 0.000 1.062 211 N CA 0.482 53.622 53.050 0.149 0.000 0.704 211 N CB -1.645 36.920 38.487 0.129 0.000 0.968 211 N HN 0.430 nan 8.380 nan 0.000 0.547 212 c N 0.209 118.902 118.600 0.155 0.000 2.365 212 c HA 0.466 5.037 4.570 0.002 0.000 0.349 212 c C 0.109 174.254 174.090 0.091 0.000 1.191 212 c CA -1.025 55.386 56.329 0.137 0.000 2.114 212 c CB 1.233 43.856 42.510 0.189 0.000 2.367 212 c HN 0.380 nan 8.230 nan 0.000 0.530 213 D N 2.512 122.949 120.400 0.062 0.000 2.317 213 D HA 0.382 5.023 4.640 0.002 0.000 0.234 213 D C -0.608 175.705 176.300 0.022 0.000 1.112 213 D CA 0.210 54.226 54.000 0.027 0.000 0.840 213 D CB 0.975 41.777 40.800 0.002 0.000 1.078 213 D HN 0.380 nan 8.370 nan 0.000 0.486 214 L N 2.329 123.573 121.223 0.034 0.000 2.276 214 L HA 0.374 4.715 4.340 0.002 0.000 0.286 214 L C -0.280 176.613 176.870 0.038 0.000 1.024 214 L CA -0.925 53.969 54.840 0.090 0.000 0.826 214 L CB 1.411 43.550 42.059 0.135 0.000 1.211 214 L HN -0.052 nan 8.230 nan 0.000 0.422 215 V N 2.092 121.940 119.914 -0.109 0.000 2.328 215 V HA 0.246 4.367 4.120 0.002 0.000 0.278 215 V C 0.374 176.206 176.094 -0.435 0.000 1.021 215 V CA -0.330 61.820 62.300 -0.250 0.000 0.838 215 V CB 1.427 33.101 31.823 -0.248 0.000 0.999 215 V HN 0.739 nan 8.190 nan 0.000 0.447 216 S N 5.860 121.297 115.700 -0.440 0.000 2.474 216 S HA 0.458 4.929 4.470 0.002 0.000 0.276 216 S C 0.253 174.563 174.600 -0.483 0.000 1.227 216 S CA -0.570 57.214 58.200 -0.693 0.000 1.050 216 S CB 0.405 62.819 63.200 -1.309 0.000 0.939 216 S HN 0.641 nan 8.310 nan 0.000 0.490 217 R N 1.459 121.810 120.500 -0.248 0.000 2.500 217 R HA 0.280 4.621 4.340 0.002 0.000 0.277 217 R C -0.493 175.909 176.300 0.170 0.000 1.026 217 R CA -0.736 55.339 56.100 -0.043 0.000 1.058 217 R CB 0.672 30.930 30.300 -0.070 0.000 1.078 217 R HN 0.626 nan 8.270 nan 0.000 0.509 218 Y N 1.587 121.928 120.300 0.068 0.000 2.497 218 Y HA 0.018 4.569 4.550 0.002 0.000 0.334 218 Y C -0.187 175.803 175.900 0.151 0.000 1.199 218 Y CA 0.318 58.479 58.100 0.102 0.000 1.425 218 Y CB 0.604 39.095 38.460 0.053 0.000 1.291 218 Y HN 0.343 nan 8.280 nan 0.000 0.562 219 R N 5.189 125.256 120.500 -0.722 0.000 2.358 219 R HA 0.440 4.781 4.340 0.002 0.000 0.309 219 R C 0.511 176.341 176.300 -0.783 0.000 1.026 219 R CA 0.036 55.821 56.100 -0.525 0.000 0.909 219 R CB 1.143 31.342 30.300 -0.169 0.000 1.153 219 R HN 0.921 nan 8.270 nan 0.000 0.515 220 A N 2.412 124.876 122.820 -0.594 0.000 2.019 220 A HA -0.181 4.140 4.320 0.002 0.000 0.219 220 A C 1.422 178.921 177.584 -0.142 0.000 1.164 220 A CA 1.653 53.543 52.037 -0.245 0.000 0.644 220 A CB -0.079 18.941 19.000 0.033 0.000 0.805 220 A HN 0.770 nan 8.150 nan 0.000 0.449 221 D N -0.829 119.488 120.400 -0.139 0.000 2.340 221 D HA 0.065 4.706 4.640 0.002 0.000 0.220 221 D C 0.087 176.345 176.300 -0.070 0.000 1.039 221 D CA 0.167 54.111 54.000 -0.094 0.000 0.866 221 D CB -0.217 40.517 40.800 -0.109 0.000 0.913 221 D HN 0.152 nan 8.370 nan 0.000 0.523 222 V N 1.326 121.184 119.914 -0.095 0.000 2.370 222 V HA 0.147 4.268 4.120 0.002 0.000 0.279 222 V C 0.528 176.586 176.094 -0.061 0.000 1.029 222 V CA -0.950 61.306 62.300 -0.074 0.000 0.870 222 V CB 1.543 33.308 31.823 -0.097 0.000 0.984 222 V HN -0.060 nan 8.190 nan 0.000 0.451 223 K N 2.365 122.743 120.400 -0.038 0.000 2.355 223 K HA 0.174 4.495 4.320 0.002 0.000 0.270 223 K C 0.614 177.202 176.600 -0.020 0.000 1.003 223 K CA -0.021 56.252 56.287 -0.023 0.000 0.957 223 K CB 0.483 32.972 32.500 -0.018 0.000 0.939 223 K HN 0.652 nan 8.250 nan 0.000 0.482 224 S N 0.826 116.523 115.700 -0.005 0.000 2.626 224 S HA 0.091 4.562 4.470 0.002 0.000 0.303 224 S C 1.211 175.803 174.600 -0.014 0.000 1.256 224 S CA 1.294 59.495 58.200 0.001 0.000 1.069 224 S CB -0.338 62.868 63.200 0.010 0.000 0.807 224 S HN 0.847 nan 8.310 nan 0.000 0.500 225 G N 4.395 113.183 108.800 -0.020 0.000 2.213 225 G HA2 -0.214 3.747 3.960 0.002 0.000 0.236 225 G HA3 -0.214 3.747 3.960 0.002 0.000 0.236 225 G C 0.046 174.910 174.900 -0.061 0.000 0.991 225 G CA -0.035 45.042 45.100 -0.038 0.000 0.629 225 G HN 0.647 nan 8.290 nan 0.000 0.517 226 N N -0.208 118.458 118.700 -0.056 0.000 2.482 226 N HA 0.577 5.318 4.740 0.002 0.000 0.279 226 N C 0.255 175.707 175.510 -0.098 0.000 1.182 226 N CA -0.374 52.634 53.050 -0.070 0.000 0.969 226 N CB 1.581 40.038 38.487 -0.049 0.000 1.201 226 N HN 0.116 nan 8.380 nan 0.000 0.523 227 V N 1.206 121.050 119.914 -0.116 0.000 2.508 227 V HA 0.062 4.183 4.120 0.002 0.000 0.281 227 V C 1.238 177.166 176.094 -0.277 0.000 1.041 227 V CA 0.205 62.395 62.300 -0.182 0.000 1.016 227 V CB 1.013 32.742 31.823 -0.158 0.000 0.984 227 V HN 0.691 nan 8.190 nan 0.000 0.478 228 S N 2.812 118.262 115.700 -0.416 0.000 2.406 228 S HA 0.320 4.791 4.470 0.002 0.000 0.224 228 S C 0.742 174.858 174.600 -0.807 0.000 1.030 228 S CA 0.891 58.782 58.200 -0.516 0.000 0.958 228 S CB 0.301 63.254 63.200 -0.411 0.000 0.811 228 S HN 1.099 nan 8.310 nan 0.000 0.489 229 G N -0.797 107.206 108.800 -1.328 0.000 2.427 229 G HA2 0.542 4.503 3.960 0.002 0.000 0.306 229 G HA3 0.542 4.503 3.960 0.002 0.000 0.306 229 G C -2.364 171.862 174.900 -1.123 0.000 1.280 229 G CA -0.790 43.657 45.100 -1.088 0.000 0.837 229 G HN 0.166 nan 8.290 nan 0.000 0.482 230 Y N -0.588 119.718 120.300 0.010 0.000 2.401 230 Y HA 0.456 5.007 4.550 0.002 0.000 0.330 230 Y C 0.803 176.665 175.900 -0.065 0.000 1.071 230 Y CA -0.844 57.259 58.100 0.006 0.000 1.049 230 Y CB 1.976 40.421 38.460 -0.026 0.000 1.239 230 Y HN 0.371 nan 8.280 nan 0.000 0.437 231 L N 1.352 122.534 121.223 -0.068 0.000 2.017 231 L HA -0.067 4.274 4.340 0.002 0.000 0.208 231 L C 1.193 177.699 176.870 -0.607 0.000 1.073 231 L CA 1.889 56.362 54.840 -0.611 0.000 0.745 231 L CB -0.443 41.414 42.059 -0.337 0.000 0.894 231 L HN 0.816 nan 8.230 nan 0.000 0.432 232 T N -3.352 111.077 114.554 -0.209 0.000 2.893 232 T HA 0.790 5.141 4.350 0.002 0.000 0.291 232 T C -0.582 174.138 174.700 0.033 0.000 1.028 232 T CA -0.349 61.690 62.100 -0.101 0.000 0.995 232 T CB 2.256 71.093 68.868 -0.052 0.000 1.051 232 T HN 0.108 nan 8.240 nan 0.000 0.470 233 A N 3.535 126.424 122.820 0.115 0.000 2.984 233 A HA 0.659 4.980 4.320 0.002 0.000 0.320 233 A C -2.963 174.843 177.584 0.369 0.000 1.142 233 A CA -1.504 50.657 52.037 0.206 0.000 0.772 233 A CB 0.659 19.695 19.000 0.061 0.000 1.195 233 A HN 0.683 nan 8.150 nan 0.000 0.459 234 P HA 0.233 nan 4.420 nan 0.000 0.278 234 P C 0.331 177.804 177.300 0.289 0.000 1.238 234 P CA -0.108 63.190 63.100 0.330 0.000 0.794 234 P CB 1.624 33.502 31.700 0.296 0.000 0.955 235 S N -0.742 115.084 115.700 0.211 0.000 2.741 235 S HA 0.120 4.591 4.470 0.002 0.000 0.247 235 S C 0.212 174.757 174.600 -0.093 0.000 1.050 235 S CA -0.404 57.763 58.200 -0.054 0.000 1.025 235 S CB -1.118 61.930 63.200 -0.253 0.000 0.897 235 S HN 0.368 nan 8.310 nan 0.000 0.508 236 T N 3.920 118.474 114.554 0.001 0.000 2.822 236 T HA 0.019 4.370 4.350 0.002 0.000 0.288 236 T C 0.286 174.952 174.700 -0.058 0.000 0.991 236 T CA -0.067 62.039 62.100 0.010 0.000 1.176 236 T CB -0.063 68.847 68.868 0.070 0.000 0.951 236 T HN 0.536 nan 8.240 nan 0.000 0.526 237 N N 2.038 120.708 118.700 -0.049 0.000 2.412 237 N HA -0.058 4.683 4.740 0.002 0.000 0.254 237 N C 1.261 176.745 175.510 -0.043 0.000 1.232 237 N CA -0.436 52.579 53.050 -0.058 0.000 0.880 237 N CB 0.404 38.870 38.487 -0.036 0.000 1.076 237 N HN 0.544 nan 8.380 nan 0.000 0.458 238 I N 3.794 124.334 120.570 -0.050 0.000 2.315 238 I HA -0.262 3.909 4.170 0.002 0.000 0.251 238 I C 1.381 177.480 176.117 -0.030 0.000 1.125 238 I CA 1.461 62.739 61.300 -0.037 0.000 1.392 238 I CB -0.278 37.704 38.000 -0.029 0.000 1.065 238 I HN 0.580 nan 8.210 nan 0.000 0.424 239 N N 0.405 119.089 118.700 -0.027 0.000 2.398 239 N HA -0.043 4.698 4.740 0.002 0.000 0.188 239 N C 0.486 175.976 175.510 -0.034 0.000 1.122 239 N CA 0.132 53.164 53.050 -0.029 0.000 0.866 239 N CB -0.008 38.466 38.487 -0.020 0.000 0.970 239 N HN 0.566 nan 8.380 nan 0.000 0.462 240 Q N 1.098 120.882 119.800 -0.028 0.000 2.274 240 Q HA 0.094 4.435 4.340 0.002 0.000 0.256 240 Q C 0.902 176.866 176.000 -0.061 0.000 0.927 240 Q CA -0.410 55.380 55.803 -0.021 0.000 0.939 240 Q CB 1.408 30.154 28.738 0.014 0.000 1.201 240 Q HN -0.223 nan 8.270 nan 0.000 0.426 241 K N 3.161 123.484 120.400 -0.128 0.000 2.057 241 K HA -0.058 4.263 4.320 0.002 0.000 0.206 241 K C -0.713 175.595 176.600 -0.487 0.000 1.050 241 K CA 1.615 57.680 56.287 -0.369 0.000 0.935 241 K CB 0.225 32.420 32.500 -0.509 0.000 0.715 241 K HN 0.553 nan 8.250 nan 0.000 0.439 242 Y N -1.052 119.287 120.300 0.065 0.000 2.376 242 Y HA 0.511 5.062 4.550 0.002 0.000 0.340 242 Y C 0.901 176.887 175.900 0.143 0.000 0.965 242 Y CA -0.657 57.518 58.100 0.124 0.000 1.078 242 Y CB 2.176 40.703 38.460 0.111 0.000 1.193 242 Y HN 0.037 nan 8.280 nan 0.000 0.452 243 G N 2.084 111.087 108.800 0.337 0.000 3.198 243 G HA2 0.367 4.328 3.960 0.002 0.000 0.203 243 G HA3 0.367 4.328 3.960 0.002 0.000 0.203 243 G C -0.669 174.413 174.900 0.302 0.000 1.950 243 G CA -0.721 44.543 45.100 0.273 0.000 0.798 243 G HN 0.446 nan 8.290 nan 0.000 0.720 244 L N 1.530 122.923 121.223 0.284 0.000 2.261 244 L HA 0.486 4.827 4.340 0.002 0.000 0.289 244 L C -0.871 176.143 176.870 0.241 0.000 1.059 244 L CA -0.538 54.483 54.840 0.302 0.000 0.816 244 L CB 1.535 43.729 42.059 0.225 0.000 1.191 244 L HN -0.049 nan 8.230 nan 0.000 0.431 245 V N 5.330 125.430 119.914 0.311 0.000 2.409 245 V HA 0.434 4.555 4.120 0.002 0.000 0.291 245 V C -0.104 176.152 176.094 0.269 0.000 1.020 245 V CA -0.351 62.088 62.300 0.231 0.000 0.848 245 V CB 2.001 33.989 31.823 0.276 0.000 0.990 245 V HN 0.480 nan 8.190 nan 0.000 0.430 246 I N 4.820 125.429 120.570 0.065 0.000 2.382 246 I HA 0.548 4.719 4.170 0.002 0.000 0.286 246 I C 0.327 176.553 176.117 0.182 0.000 1.002 246 I CA 0.053 61.414 61.300 0.102 0.000 1.135 246 I CB 2.092 39.955 38.000 -0.229 0.000 1.288 246 I HN 0.758 nan 8.210 nan 0.000 0.448 247 T N 0.874 115.578 114.554 0.250 0.000 2.863 247 T HA 0.462 4.813 4.350 0.002 0.000 0.285 247 T C 0.088 174.929 174.700 0.235 0.000 1.009 247 T CA -0.877 61.368 62.100 0.241 0.000 0.989 247 T CB 1.025 70.029 68.868 0.227 0.000 1.004 247 T HN 0.665 nan 8.240 nan 0.000 0.455 248 N N 0.695 119.532 118.700 0.228 0.000 2.716 248 N HA -0.164 4.577 4.740 0.002 0.000 0.250 248 N C -0.266 175.358 175.510 0.190 0.000 1.033 248 N CA 0.733 53.910 53.050 0.211 0.000 0.727 248 N CB -1.017 37.581 38.487 0.186 0.000 0.950 248 N HN 0.606 nan 8.380 nan 0.000 0.541 249 S N -0.448 115.361 115.700 0.181 0.000 2.798 249 S HA 0.671 5.142 4.470 0.002 0.000 0.312 249 S C 0.101 174.743 174.600 0.071 0.000 1.122 249 S CA -0.804 57.481 58.200 0.141 0.000 0.949 249 S CB 1.750 65.051 63.200 0.168 0.000 1.235 249 S HN 0.209 nan 8.310 nan 0.000 0.552 250 R N 0.737 121.262 120.500 0.041 0.000 2.483 250 R HA 0.505 4.846 4.340 0.002 0.000 0.303 250 R C -1.745 174.542 176.300 -0.022 0.000 0.987 250 R CA -0.395 55.691 56.100 -0.023 0.000 0.881 250 R CB 1.661 31.956 30.300 -0.010 0.000 1.177 250 R HN 0.280 nan 8.270 nan 0.000 0.451 251 V N 6.106 125.979 119.914 -0.068 0.000 2.334 251 V HA 0.375 4.496 4.120 0.002 0.000 0.267 251 V C 0.194 176.311 176.094 0.039 0.000 1.040 251 V CA -0.335 61.939 62.300 -0.043 0.000 0.866 251 V CB 0.357 32.068 31.823 -0.188 0.000 1.019 251 V HN 0.610 nan 8.190 nan 0.000 0.468 252 I N 3.029 123.605 120.570 0.011 0.000 2.892 252 I HA 0.790 4.961 4.170 0.002 0.000 0.306 252 I C -0.087 175.770 176.117 -0.434 0.000 1.078 252 I CA -1.389 59.847 61.300 -0.107 0.000 1.032 252 I CB 2.214 40.149 38.000 -0.109 0.000 1.229 252 I HN 0.564 nan 8.210 nan 0.000 0.435 253 R N 1.951 122.081 120.500 -0.618 0.000 2.410 253 R HA 0.299 4.640 4.340 0.002 0.000 0.288 253 R C 0.512 176.616 176.300 -0.327 0.000 1.051 253 R CA -0.579 55.132 56.100 -0.648 0.000 1.021 253 R CB 1.644 31.578 30.300 -0.609 0.000 1.032 253 R HN 0.891 nan 8.270 nan 0.000 0.481 254 E N 1.649 121.685 120.200 -0.272 0.000 2.110 254 E HA -0.143 4.208 4.350 0.002 0.000 0.193 254 E C -0.270 176.255 176.600 -0.124 0.000 0.988 254 E CA 1.303 57.599 56.400 -0.173 0.000 0.804 254 E CB 0.275 29.894 29.700 -0.135 0.000 0.745 254 E HN 0.734 nan 8.360 nan 0.000 0.458 255 S N -1.386 114.245 115.700 -0.115 0.000 2.625 255 S HA 0.188 4.659 4.470 0.002 0.000 0.271 255 S C -0.280 174.266 174.600 -0.091 0.000 1.161 255 S CA -0.633 57.508 58.200 -0.099 0.000 0.820 255 S CB 1.200 64.335 63.200 -0.108 0.000 1.137 255 S HN -0.040 nan 8.310 nan 0.000 0.470 256 D N 1.346 121.695 120.400 -0.084 0.000 2.309 256 D HA 0.052 4.693 4.640 0.002 0.000 0.212 256 D C 1.438 177.711 176.300 -0.045 0.000 0.968 256 D CA 1.166 55.129 54.000 -0.061 0.000 0.882 256 D CB -0.224 40.542 40.800 -0.057 0.000 0.918 256 D HN 0.470 nan 8.370 nan 0.000 0.503 257 S N -0.450 115.202 115.700 -0.080 0.000 2.527 257 S HA 0.030 4.501 4.470 0.002 0.000 0.222 257 S C 0.853 175.554 174.600 0.168 0.000 0.985 257 S CA -0.127 58.032 58.200 -0.067 0.000 0.921 257 S CB 0.545 63.491 63.200 -0.424 0.000 0.772 257 S HN 0.020 nan 8.310 nan 0.000 0.529 258 V N 4.819 124.827 119.914 0.156 0.000 2.421 258 V HA 0.142 4.263 4.120 0.002 0.000 0.271 258 V C -2.233 173.953 176.094 0.153 0.000 1.031 258 V CA -1.637 60.785 62.300 0.205 0.000 1.032 258 V CB -0.044 31.817 31.823 0.064 0.000 1.009 258 V HN 0.154 nan 8.190 nan 0.000 0.477 259 P HA 0.213 nan 4.420 nan 0.000 0.269 259 P C -0.119 177.271 177.300 0.150 0.000 1.215 259 P CA -0.132 63.049 63.100 0.135 0.000 0.780 259 P CB 0.532 32.300 31.700 0.114 0.000 0.898 260 A N 2.827 125.712 122.820 0.109 0.000 2.531 260 A HA 0.035 4.356 4.320 0.002 0.000 0.236 260 A C 0.472 178.128 177.584 0.119 0.000 1.062 260 A CA 0.122 52.223 52.037 0.106 0.000 0.760 260 A CB -0.781 18.257 19.000 0.063 0.000 0.995 260 A HN 0.667 nan 8.150 nan 0.000 0.501 261 K N 0.276 120.759 120.400 0.140 0.000 3.148 261 K HA -0.183 4.138 4.320 0.002 0.000 0.267 261 K C 0.783 177.548 176.600 0.275 0.000 0.996 261 K CA 0.864 57.275 56.287 0.206 0.000 0.737 261 K CB -1.895 30.670 32.500 0.109 0.000 1.308 261 K HN 1.002 nan 8.250 nan 0.000 0.470 262 S N -1.723 114.162 115.700 0.308 0.000 2.526 262 S HA 0.117 4.588 4.470 0.002 0.000 0.220 262 S C 0.067 174.758 174.600 0.153 0.000 1.017 262 S CA -0.302 58.027 58.200 0.215 0.000 0.930 262 S CB 0.236 63.547 63.200 0.185 0.000 0.856 262 S HN 0.317 nan 8.310 nan 0.000 0.497 263 Y N 1.549 121.895 120.300 0.076 0.000 2.391 263 Y HA 0.679 5.231 4.550 0.002 0.000 0.341 263 Y C 0.667 176.069 175.900 -0.830 0.000 0.965 263 Y CA -0.749 57.213 58.100 -0.230 0.000 1.067 263 Y CB 1.757 40.148 38.460 -0.114 0.000 1.199 263 Y HN 0.238 nan 8.280 nan 0.000 0.450 264 G N 2.912 111.320 108.800 -0.653 0.000 2.420 264 G HA2 0.357 4.318 3.960 0.002 0.000 0.284 264 G HA3 0.357 4.318 3.960 0.002 0.000 0.284 264 G C 0.539 175.197 174.900 -0.403 0.000 1.177 264 G CA -0.526 44.147 45.100 -0.712 0.000 0.841 264 G HN 0.845 nan 8.290 nan 0.000 0.527 265 L N 0.953 121.799 121.223 -0.628 0.000 2.156 265 L HA 0.219 4.560 4.340 0.002 0.000 0.208 265 L C 1.485 178.204 176.870 -0.251 0.000 1.095 265 L CA 1.230 55.663 54.840 -0.677 0.000 0.770 265 L CB -0.314 40.821 42.059 -1.541 0.000 0.914 265 L HN 0.695 nan 8.230 nan 0.000 0.439 266 G N -0.350 108.404 108.800 -0.075 0.000 2.519 266 G HA2 0.501 4.462 3.960 0.002 0.000 0.292 266 G HA3 0.501 4.462 3.960 0.002 0.000 0.292 266 G C -1.653 173.290 174.900 0.071 0.000 1.507 266 G CA -0.839 44.274 45.100 0.021 0.000 0.806 266 G HN 0.107 nan 8.290 nan 0.000 0.523 267 R N -0.048 120.520 120.500 0.113 0.000 2.771 267 R HA 0.763 5.104 4.340 0.002 0.000 0.274 267 R C -3.085 173.496 176.300 0.468 0.000 0.987 267 R CA -2.003 54.264 56.100 0.279 0.000 0.908 267 R CB 2.650 32.908 30.300 -0.071 0.000 1.213 267 R HN 0.293 nan 8.270 nan 0.000 0.468 268 P HA 0.058 nan 4.420 nan 0.000 0.280 268 P C -1.339 176.219 177.300 0.431 0.000 1.386 268 P CA -0.243 63.131 63.100 0.458 0.000 0.899 268 P CB 0.142 32.050 31.700 0.347 0.000 1.098 269 W N 6.210 127.586 121.300 0.126 0.000 2.437 269 W HA 0.151 4.812 4.660 0.001 0.000 0.312 269 W C -0.438 176.028 176.519 -0.089 0.000 1.242 269 W CA -0.165 57.215 57.345 0.058 0.000 1.340 269 W CB -0.193 29.307 29.460 0.066 0.000 1.327 269 W HN 0.456 nan 8.180 nan 0.000 0.476 270 H N 7.956 126.806 119.070 -0.367 0.000 2.700 270 H HA 0.216 4.773 4.556 0.002 0.000 0.269 270 H C -1.998 172.988 175.328 -0.571 0.000 1.222 270 H CA -1.710 53.960 56.048 -0.629 0.000 1.254 270 H CB 0.533 29.638 29.762 -1.095 0.000 1.413 270 H HN 0.053 nan 8.280 nan 0.000 0.507 271 P HA -0.047 nan 4.420 nan 0.000 0.268 271 P C 0.155 177.337 177.300 -0.196 0.000 1.205 271 P CA -0.013 62.660 63.100 -0.711 0.000 0.771 271 P CB 0.585 31.677 31.700 -1.013 0.000 0.858 272 T N 3.221 117.775 114.554 -0.001 0.000 2.831 272 T HA 0.198 4.549 4.350 0.002 0.000 0.291 272 T C 0.185 174.827 174.700 -0.096 0.000 0.981 272 T CA 0.714 62.827 62.100 0.022 0.000 1.174 272 T CB -0.655 68.263 68.868 0.083 0.000 0.929 272 T HN 0.366 nan 8.240 nan 0.000 0.532 273 T N 2.964 117.395 114.554 -0.204 0.000 2.909 273 T HA 0.377 4.728 4.350 0.002 0.000 0.299 273 T C -0.073 174.213 174.700 -0.689 0.000 1.073 273 T CA -0.748 61.068 62.100 -0.474 0.000 0.999 273 T CB 1.744 70.214 68.868 -0.662 0.000 1.098 273 T HN 0.416 nan 8.240 nan 0.000 0.477 274 T N 3.220 117.393 114.554 -0.636 0.000 2.749 274 T HA 0.596 4.947 4.350 0.002 0.000 0.295 274 T C -0.739 173.544 174.700 -0.695 0.000 0.936 274 T CA -0.080 61.728 62.100 -0.487 0.000 1.060 274 T CB -0.215 68.508 68.868 -0.242 0.000 0.904 274 T HN 0.296 nan 8.240 nan 0.000 0.500 275 F N 0.490 120.326 119.950 -0.190 0.000 2.639 275 F HA 0.361 4.889 4.527 0.002 0.000 0.339 275 F C 1.888 177.673 175.800 -0.025 0.000 1.071 275 F CA -1.159 56.771 58.000 -0.118 0.000 0.994 275 F CB 0.959 39.865 39.000 -0.156 0.000 1.341 275 F HN 0.530 nan 8.300 nan 0.000 0.498 276 S N -0.730 115.107 115.700 0.229 0.000 2.419 276 S HA -0.181 4.290 4.470 0.002 0.000 0.233 276 S C 0.847 175.539 174.600 0.152 0.000 1.016 276 S CA 1.480 59.765 58.200 0.141 0.000 0.974 276 S CB -0.601 62.664 63.200 0.108 0.000 0.786 276 S HN 0.732 nan 8.310 nan 0.000 0.492 277 D N 0.573 121.107 120.400 0.223 0.000 2.427 277 D HA 0.443 5.084 4.640 0.002 0.000 0.224 277 D C 0.839 177.324 176.300 0.309 0.000 1.157 277 D CA 0.313 54.441 54.000 0.214 0.000 0.828 277 D CB -0.059 40.840 40.800 0.165 0.000 0.974 277 D HN 0.610 nan 8.370 nan 0.000 0.498 278 G N 0.254 109.240 108.800 0.310 0.000 2.343 278 G HA2 -0.003 3.958 3.960 0.002 0.000 0.465 278 G HA3 -0.003 3.958 3.960 0.002 0.000 0.465 278 G C -1.569 173.485 174.900 0.257 0.000 1.282 278 G CA -1.012 44.271 45.100 0.305 0.000 0.996 278 G HN 0.372 nan 8.290 nan 0.000 0.521 279 R N 0.349 120.981 120.500 0.221 0.000 2.337 279 R HA 0.730 5.071 4.340 0.002 0.000 0.319 279 R C -0.515 175.899 176.300 0.190 0.000 0.954 279 R CA -0.791 55.339 56.100 0.051 0.000 0.840 279 R CB 0.664 30.973 30.300 0.015 0.000 1.164 279 R HN 1.201 nan 8.270 nan 0.000 0.472 280 Y N 0.481 120.897 120.300 0.193 0.000 2.788 280 Y HA 0.571 5.122 4.550 0.002 0.000 0.335 280 Y C -1.264 174.778 175.900 0.236 0.000 1.287 280 Y CA -1.436 56.775 58.100 0.184 0.000 1.068 280 Y CB 0.443 38.998 38.460 0.159 0.000 1.340 280 Y HN 0.508 nan 8.280 nan 0.000 0.449 281 A N 1.768 124.854 122.820 0.443 0.000 2.545 281 A HA 0.152 4.473 4.320 0.002 0.000 0.253 281 A C -0.117 177.693 177.584 0.376 0.000 1.074 281 A CA 0.389 52.632 52.037 0.342 0.000 0.760 281 A CB -0.543 18.721 19.000 0.440 0.000 1.005 281 A HN 0.617 nan 8.150 nan 0.000 0.506 282 D N 3.981 124.508 120.400 0.212 0.000 2.426 282 D HA 0.108 4.749 4.640 0.002 0.000 0.261 282 D C -1.457 174.960 176.300 0.195 0.000 1.245 282 D CA -1.528 52.624 54.000 0.252 0.000 0.917 282 D CB 0.906 41.770 40.800 0.107 0.000 1.123 282 D HN 0.210 nan 8.370 nan 0.000 0.508 283 P HA -0.062 nan 4.420 nan 0.000 0.220 283 P C 0.563 177.950 177.300 0.146 0.000 1.148 283 P CA 0.718 63.939 63.100 0.203 0.000 0.803 283 P CB 0.309 32.071 31.700 0.102 0.000 0.782 284 N N -0.711 118.017 118.700 0.046 0.000 2.336 284 N HA 0.090 4.831 4.740 0.002 0.000 0.189 284 N C 0.473 175.918 175.510 -0.109 0.000 1.113 284 N CA 0.129 53.172 53.050 -0.011 0.000 0.858 284 N CB -0.039 38.450 38.487 0.002 0.000 0.970 284 N HN 0.020 nan 8.380 nan 0.000 0.471 285 A N 1.185 123.855 122.820 -0.250 0.000 3.056 285 A HA 0.319 4.640 4.320 0.002 0.000 0.274 285 A C 0.212 177.358 177.584 -0.729 0.000 1.661 285 A CA -0.291 51.478 52.037 -0.445 0.000 1.363 285 A CB -1.047 17.634 19.000 -0.531 0.000 1.139 285 A HN 0.142 nan 8.150 nan 0.000 0.598 286 I N 2.528 122.880 120.570 -0.362 0.000 2.316 286 I HA 0.228 4.399 4.170 0.002 0.000 0.286 286 I C 1.232 177.238 176.117 -0.184 0.000 1.107 286 I CA -0.207 60.937 61.300 -0.260 0.000 1.219 286 I CB 0.938 38.881 38.000 -0.096 0.000 1.455 286 I HN 0.551 nan 8.210 nan 0.000 0.498 287 G N 4.394 113.087 108.800 -0.179 0.000 2.544 287 G HA2 0.155 4.116 3.960 0.002 0.000 0.242 287 G HA3 0.155 4.116 3.960 0.002 0.000 0.242 287 G C -0.574 174.366 174.900 0.067 0.000 1.247 287 G CA -0.248 44.852 45.100 0.000 0.000 0.840 287 G HN 0.595 nan 8.290 nan 0.000 0.578 288 Q N -0.245 119.660 119.800 0.176 0.000 2.331 288 Q HA 0.500 4.841 4.340 0.002 0.000 0.267 288 Q C -1.182 175.001 176.000 0.305 0.000 1.006 288 Q CA -0.480 55.471 55.803 0.246 0.000 0.818 288 Q CB 1.498 30.381 28.738 0.242 0.000 1.276 288 Q HN 0.418 nan 8.270 nan 0.000 0.450 289 T N 3.057 117.815 114.554 0.341 0.000 2.890 289 T HA 0.435 4.786 4.350 0.002 0.000 0.295 289 T C -1.157 173.670 174.700 0.213 0.000 0.993 289 T CA -0.404 61.817 62.100 0.202 0.000 0.979 289 T CB 1.253 70.224 68.868 0.171 0.000 0.967 289 T HN 0.364 nan 8.240 nan 0.000 0.441 290 V N 4.316 124.274 119.914 0.074 0.000 2.444 290 V HA 0.557 4.678 4.120 0.002 0.000 0.294 290 V C -0.931 175.108 176.094 -0.092 0.000 1.022 290 V CA -0.927 61.414 62.300 0.068 0.000 0.850 290 V CB 1.185 32.899 31.823 -0.182 0.000 0.992 290 V HN 0.802 nan 8.190 nan 0.000 0.426 291 F N 5.322 125.390 119.950 0.196 0.000 2.415 291 F HA 0.718 5.245 4.527 0.002 0.000 0.348 291 F C -0.183 175.712 175.800 0.158 0.000 1.119 291 F CA -0.546 57.538 58.000 0.140 0.000 1.069 291 F CB 1.487 40.535 39.000 0.080 0.000 1.124 291 F HN 0.223 nan 8.300 nan 0.000 0.472 292 L N 3.038 124.453 121.223 0.320 0.000 2.385 292 L HA 0.418 4.759 4.340 0.002 0.000 0.273 292 L C -0.139 176.920 176.870 0.315 0.000 0.990 292 L CA -0.870 54.175 54.840 0.341 0.000 0.821 292 L CB 1.658 43.898 42.059 0.301 0.000 1.279 292 L HN 0.609 nan 8.230 nan 0.000 0.412 293 N N 0.122 119.002 118.700 0.300 0.000 2.714 293 N HA -0.185 4.556 4.740 0.002 0.000 0.252 293 N C -0.759 174.951 175.510 0.334 0.000 1.014 293 N CA 0.984 54.208 53.050 0.290 0.000 0.735 293 N CB -0.934 37.707 38.487 0.257 0.000 0.924 293 N HN 0.671 nan 8.380 nan 0.000 0.540 294 T N -0.127 114.564 114.554 0.227 0.000 2.807 294 T HA 0.487 4.838 4.350 0.002 0.000 0.279 294 T C 0.346 174.836 174.700 -0.350 0.000 0.993 294 T CA -0.713 61.421 62.100 0.056 0.000 0.970 294 T CB 1.279 70.251 68.868 0.175 0.000 0.950 294 T HN 0.282 nan 8.240 nan 0.000 0.441 295 S N 3.806 119.107 115.700 -0.665 0.000 2.580 295 S HA 0.663 5.134 4.470 0.002 0.000 0.274 295 S C -0.284 174.029 174.600 -0.479 0.000 1.329 295 S CA -0.755 56.849 58.200 -0.994 0.000 1.036 295 S CB 0.220 62.882 63.200 -0.897 0.000 0.919 295 S HN 0.658 nan 8.310 nan 0.000 0.515 296 M N 2.458 121.807 119.600 -0.418 0.000 2.224 296 M HA 0.338 4.819 4.480 0.002 0.000 0.281 296 M C -0.977 175.197 176.300 -0.210 0.000 1.025 296 M CA -0.645 54.463 55.300 -0.320 0.000 0.954 296 M CB 2.073 34.425 32.600 -0.414 0.000 1.639 296 M HN 0.703 nan 8.290 nan 0.000 0.461 297 D N 1.441 121.795 120.400 -0.077 0.000 2.398 297 D HA 0.100 4.741 4.640 0.002 0.000 0.247 297 D C 0.802 177.098 176.300 -0.007 0.000 1.227 297 D CA 0.254 54.273 54.000 0.031 0.000 0.980 297 D CB 0.875 41.767 40.800 0.152 0.000 1.106 297 D HN 0.697 nan 8.370 nan 0.000 0.493 298 N N 0.625 119.352 118.700 0.045 0.000 2.515 298 N HA -0.163 4.578 4.740 0.002 0.000 0.191 298 N C 1.274 176.805 175.510 0.034 0.000 1.182 298 N CA 0.605 53.652 53.050 -0.004 0.000 0.879 298 N CB -0.536 37.957 38.487 0.010 0.000 0.984 298 N HN 0.484 nan 8.380 nan 0.000 0.453 299 H N -0.398 118.649 119.070 -0.038 0.000 2.491 299 H HA 0.043 4.600 4.556 0.001 0.000 0.290 299 H C 0.192 175.529 175.328 0.016 0.000 1.050 299 H CA 0.061 56.119 56.048 0.017 0.000 1.309 299 H CB -0.177 29.585 29.762 0.000 0.000 1.392 299 H HN 0.096 nan 8.280 nan 0.000 0.554 300 I N 2.842 123.091 120.570 -0.536 0.000 2.471 300 I HA -0.086 4.085 4.170 0.002 0.000 0.286 300 I C 0.985 176.936 176.117 -0.276 0.000 1.079 300 I CA -0.312 60.668 61.300 -0.533 0.000 1.398 300 I CB 0.292 37.895 38.000 -0.661 0.000 1.403 300 I HN 0.272 nan 8.210 nan 0.000 0.530 301 Y N 4.053 124.235 120.300 -0.196 0.000 2.462 301 Y HA 0.619 5.169 4.550 0.002 0.000 0.253 301 Y C 0.893 176.702 175.900 -0.153 0.000 1.095 301 Y CA -0.006 58.012 58.100 -0.135 0.000 1.283 301 Y CB -0.019 38.396 38.460 -0.076 0.000 1.138 301 Y HN 0.655 nan 8.280 nan 0.000 0.522 302 G N -0.608 107.931 108.800 -0.435 0.000 2.247 302 G HA2 -0.017 3.944 3.960 0.002 0.000 0.229 302 G HA3 -0.017 3.944 3.960 0.002 0.000 0.229 302 G C -1.568 173.032 174.900 -0.500 0.000 1.345 302 G CA -0.899 43.980 45.100 -0.369 0.000 1.100 302 G HN 0.199 nan 8.290 nan 0.000 0.473 303 W N 0.320 121.631 121.300 0.017 0.000 2.367 303 W HA 0.739 5.400 4.660 0.001 0.000 0.369 303 W C 0.089 176.750 176.519 0.236 0.000 1.276 303 W CA 0.073 57.448 57.345 0.049 0.000 1.415 303 W CB 1.193 30.734 29.460 0.135 0.000 1.306 303 W HN 0.597 nan 8.180 nan 0.000 0.669 304 D N -0.615 120.112 120.400 0.546 0.000 2.626 304 D HA 0.238 4.879 4.640 0.002 0.000 0.278 304 D C -1.054 175.488 176.300 0.403 0.000 1.211 304 D CA -0.698 53.578 54.000 0.461 0.000 0.903 304 D CB 1.863 42.983 40.800 0.533 0.000 1.408 304 D HN 0.371 nan 8.370 nan 0.000 0.454 305 K N -0.070 120.522 120.400 0.321 0.000 2.148 305 K HA 0.717 5.038 4.320 0.002 0.000 0.239 305 K C -0.513 176.330 176.600 0.405 0.000 1.018 305 K CA -0.755 55.747 56.287 0.358 0.000 0.923 305 K CB 2.008 34.686 32.500 0.296 0.000 1.117 305 K HN 0.421 nan 8.250 nan 0.000 0.477 306 M N 1.300 121.201 119.600 0.501 0.000 2.421 306 M HA 0.192 4.673 4.480 0.002 0.000 0.287 306 M C -1.483 174.961 176.300 0.240 0.000 1.183 306 M CA -0.423 55.100 55.300 0.372 0.000 0.916 306 M CB 2.577 35.337 32.600 0.266 0.000 1.701 306 M HN 0.984 nan 8.290 nan 0.000 0.470 307 S N 2.128 117.651 115.700 -0.295 0.000 2.608 307 S HA 0.997 5.468 4.470 0.002 0.000 0.291 307 S C -0.287 174.183 174.600 -0.216 0.000 1.146 307 S CA -0.133 57.600 58.200 -0.778 0.000 1.043 307 S CB 1.863 63.971 63.200 -1.819 0.000 1.037 307 S HN 0.953 nan 8.310 nan 0.000 0.520 308 G N 0.979 109.676 108.800 -0.171 0.000 3.021 308 G HA2 0.626 4.587 3.960 0.002 0.000 0.290 308 G HA3 0.626 4.587 3.960 0.002 0.000 0.290 308 G C -1.679 173.193 174.900 -0.046 0.000 1.291 308 G CA -0.914 44.227 45.100 0.069 0.000 0.834 308 G HN 0.618 nan 8.290 nan 0.000 0.564 309 K N 1.426 121.868 120.400 0.070 0.000 2.323 309 K HA 0.357 4.678 4.320 0.002 0.000 0.259 309 K C -0.872 175.793 176.600 0.108 0.000 0.947 309 K CA -0.549 55.762 56.287 0.040 0.000 0.819 309 K CB 2.205 34.743 32.500 0.063 0.000 1.109 309 K HN 0.778 nan 8.250 nan 0.000 0.429 310 D N 0.953 121.356 120.400 0.004 0.000 2.440 310 D HA 0.020 4.661 4.640 0.002 0.000 0.269 310 D C 0.908 177.091 176.300 -0.195 0.000 1.249 310 D CA -0.347 53.617 54.000 -0.060 0.000 1.055 310 D CB 0.564 41.281 40.800 -0.138 0.000 1.104 310 D HN 0.418 nan 8.370 nan 0.000 0.561 311 K N -1.041 119.002 120.400 -0.594 0.000 2.362 311 K HA -0.042 4.279 4.320 0.002 0.000 0.200 311 K C 0.454 176.893 176.600 -0.269 0.000 1.046 311 K CA 0.758 56.566 56.287 -0.799 0.000 0.952 311 K CB -0.330 31.535 32.500 -1.060 0.000 0.753 311 K HN 0.191 nan 8.250 nan 0.000 0.466 312 N N 0.474 119.066 118.700 -0.181 0.000 2.280 312 N HA 0.052 4.793 4.740 0.002 0.000 0.192 312 N C 0.792 176.274 175.510 -0.047 0.000 1.109 312 N CA 0.856 53.851 53.050 -0.092 0.000 0.855 312 N CB 1.189 39.623 38.487 -0.087 0.000 0.974 312 N HN 0.522 nan 8.380 nan 0.000 0.482 313 G N 0.980 109.759 108.800 -0.035 0.000 2.157 313 G HA2 -0.262 3.699 3.960 0.002 0.000 0.248 313 G HA3 -0.262 3.699 3.960 0.002 0.000 0.248 313 G C -0.187 174.700 174.900 -0.022 0.000 0.979 313 G CA -0.232 44.864 45.100 -0.006 0.000 0.650 313 G HN 0.382 nan 8.290 nan 0.000 0.529 314 N N 0.772 119.444 118.700 -0.046 0.000 2.515 314 N HA 0.513 5.254 4.740 0.002 0.000 0.279 314 N C 0.440 175.900 175.510 -0.085 0.000 1.164 314 N CA 0.210 53.226 53.050 -0.056 0.000 0.982 314 N CB 0.618 39.069 38.487 -0.061 0.000 1.170 314 N HN 0.131 nan 8.380 nan 0.000 0.474 315 T N 1.416 115.912 114.554 -0.096 0.000 2.934 315 T HA 0.134 4.485 4.350 0.002 0.000 0.306 315 T C 0.060 174.623 174.700 -0.229 0.000 1.042 315 T CA 0.321 62.312 62.100 -0.181 0.000 1.145 315 T CB -0.100 68.677 68.868 -0.152 0.000 0.982 315 T HN 0.331 nan 8.240 nan 0.000 0.544 316 I N 2.407 122.741 120.570 -0.393 0.000 2.569 316 I HA 0.488 4.659 4.170 0.002 0.000 0.290 316 I C -1.592 174.057 176.117 -0.781 0.000 1.088 316 I CA -1.208 59.801 61.300 -0.485 0.000 1.047 316 I CB 1.448 39.146 38.000 -0.505 0.000 1.237 316 I HN 0.657 nan 8.210 nan 0.000 0.421 317 W N 6.633 127.633 121.300 -0.501 0.000 2.417 317 W HA 0.496 5.157 4.660 0.002 0.000 0.317 317 W C -1.038 175.123 176.519 -0.598 0.000 1.121 317 W CA -0.278 56.815 57.345 -0.420 0.000 1.208 317 W CB 1.208 30.562 29.460 -0.176 0.000 1.253 317 W HN 0.182 nan 8.180 nan 0.000 0.533 318 F N 3.560 123.596 119.950 0.144 0.000 2.411 318 F HA 0.343 4.871 4.527 0.002 0.000 0.352 318 F C 0.360 176.242 175.800 0.137 0.000 1.123 318 F CA -1.020 56.990 58.000 0.017 0.000 1.044 318 F CB 0.569 39.461 39.000 -0.180 0.000 1.135 318 F HN 0.194 nan 8.300 nan 0.000 0.461 319 N N 4.973 123.811 118.700 0.230 0.000 2.443 319 N HA 0.294 5.035 4.740 0.002 0.000 0.295 319 N C -1.847 173.713 175.510 0.082 0.000 1.076 319 N CA -1.794 51.351 53.050 0.159 0.000 0.919 319 N CB 1.680 40.219 38.487 0.086 0.000 1.176 319 N HN 0.204 nan 8.380 nan 0.000 0.487 320 P HA -0.155 nan 4.420 nan 0.000 0.218 320 P C 0.951 178.131 177.300 -0.200 0.000 1.149 320 P CA 1.306 64.436 63.100 0.051 0.000 0.817 320 P CB 0.353 32.297 31.700 0.407 0.000 0.785 321 E N 0.313 120.467 120.200 -0.076 0.000 2.268 321 E HA -0.173 4.178 4.350 0.002 0.000 0.195 321 E C 0.636 177.151 176.600 -0.141 0.000 0.995 321 E CA 1.083 57.421 56.400 -0.104 0.000 0.836 321 E CB -0.875 28.813 29.700 -0.021 0.000 0.763 321 E HN 0.232 nan 8.360 nan 0.000 0.491 322 D N 0.693 121.015 120.400 -0.130 0.000 2.339 322 D HA 0.114 4.755 4.640 0.002 0.000 0.217 322 D C 0.118 176.300 176.300 -0.196 0.000 1.050 322 D CA 0.187 54.126 54.000 -0.103 0.000 0.856 322 D CB 0.523 41.317 40.800 -0.011 0.000 0.922 322 D HN 0.027 nan 8.370 nan 0.000 0.518 323 S N -0.296 115.139 115.700 -0.441 0.000 2.747 323 S HA 0.442 4.913 4.470 0.002 0.000 0.300 323 S C 0.497 174.663 174.600 -0.723 0.000 1.121 323 S CA -0.810 56.978 58.200 -0.687 0.000 0.995 323 S CB 1.839 64.249 63.200 -1.315 0.000 1.113 323 S HN -0.056 nan 8.310 nan 0.000 0.547 324 R N 0.904 121.075 120.500 -0.549 0.000 4.071 324 R HA 0.262 4.603 4.340 0.002 0.000 0.220 324 R C -1.352 174.800 176.300 -0.246 0.000 1.614 324 R CA -0.005 55.975 56.100 -0.200 0.000 1.505 324 R CB -0.372 30.011 30.300 0.139 0.000 1.384 324 R HN 0.275 nan 8.270 nan 0.000 0.758 325 F N 1.699 121.045 119.950 -1.005 0.000 2.361 325 F HA 0.428 4.955 4.527 0.002 0.000 0.364 325 F C -0.117 174.924 175.800 -1.266 0.000 1.117 325 F CA -1.544 55.645 58.000 -1.351 0.000 1.071 325 F CB 0.328 38.005 39.000 -2.205 0.000 1.188 325 F HN 0.057 nan 8.300 nan 0.000 0.464 326 F N 0.625 120.639 119.950 0.108 0.000 2.599 326 F HA 0.570 5.098 4.527 0.001 0.000 0.311 326 F C -0.203 175.865 175.800 0.446 0.000 1.076 326 F CA -0.991 57.165 58.000 0.259 0.000 0.937 326 F CB 2.074 41.151 39.000 0.128 0.000 1.282 326 F HN 0.262 nan 8.300 nan 0.000 0.460 327 E N 0.333 120.888 120.200 0.593 0.000 2.312 327 E HA 0.431 4.782 4.350 0.002 0.000 0.267 327 E C -2.051 174.797 176.600 0.412 0.000 0.894 327 E CA -1.087 55.593 56.400 0.467 0.000 0.773 327 E CB 3.182 33.089 29.700 0.345 0.000 1.241 327 E HN 0.535 nan 8.360 nan 0.000 0.432 328 Y N 1.528 121.952 120.300 0.207 0.000 2.331 328 Y HA 0.211 4.762 4.550 0.002 0.000 0.326 328 Y C -0.837 175.158 175.900 0.158 0.000 1.020 328 Y CA -0.951 57.245 58.100 0.159 0.000 1.136 328 Y CB 0.807 39.343 38.460 0.126 0.000 1.157 328 Y HN 0.543 nan 8.280 nan 0.000 0.444 329 K N 2.839 123.030 120.400 -0.347 0.000 3.148 329 K HA -0.161 4.160 4.320 0.002 0.000 0.267 329 K C -0.299 176.320 176.600 0.032 0.000 0.996 329 K CA 1.021 57.150 56.287 -0.264 0.000 0.737 329 K CB -1.356 30.847 32.500 -0.495 0.000 1.308 329 K HN 0.629 nan 8.250 nan 0.000 0.470 330 S N 0.175 115.911 115.700 0.060 0.000 2.579 330 S HA 0.353 4.824 4.470 0.002 0.000 0.275 330 S C -0.069 174.610 174.600 0.132 0.000 1.345 330 S CA -0.268 57.966 58.200 0.057 0.000 1.031 330 S CB 0.261 63.427 63.200 -0.057 0.000 0.892 330 S HN 0.378 nan 8.310 nan 0.000 0.529 331 Y N -1.690 118.575 120.300 -0.059 0.000 2.677 331 Y HA 0.812 5.364 4.550 0.003 0.000 0.334 331 Y C 0.014 175.881 175.900 -0.055 0.000 1.154 331 Y CA -0.720 57.349 58.100 -0.051 0.000 1.070 331 Y CB 0.511 38.950 38.460 -0.035 0.000 1.294 331 Y HN 1.077 nan 8.280 nan 0.000 0.475 332 G N -0.273 108.563 108.800 0.061 0.000 2.712 332 G HA2 0.275 4.236 3.960 0.002 0.000 0.683 332 G HA3 0.275 4.236 3.960 0.002 0.000 0.683 332 G C 0.473 175.344 174.900 -0.048 0.000 1.320 332 G CA -0.062 45.017 45.100 -0.035 0.000 0.847 332 G HN 1.725 nan 8.290 nan 0.000 0.553 333 A N -0.538 122.255 122.820 -0.044 0.000 2.070 333 A HA 0.337 4.658 4.320 0.002 0.000 0.220 333 A C 2.557 180.099 177.584 -0.071 0.000 1.159 333 A CA 2.461 54.475 52.037 -0.038 0.000 0.656 333 A CB -0.512 18.477 19.000 -0.018 0.000 0.800 333 A HN 2.340 nan 8.150 nan 0.000 0.453 334 G N -1.279 107.445 108.800 -0.127 0.000 3.088 334 G HA2 0.393 4.354 3.960 0.002 0.000 0.212 334 G HA3 0.393 4.354 3.960 0.002 0.000 0.212 334 G C 0.465 175.237 174.900 -0.214 0.000 1.173 334 G CA 0.562 45.545 45.100 -0.194 0.000 0.779 334 G HN 0.749 nan 8.290 nan 0.000 0.540 335 A N 1.124 123.851 122.820 -0.155 0.000 2.478 335 A HA 0.647 4.968 4.320 0.002 0.000 0.327 335 A C 0.163 177.707 177.584 -0.067 0.000 1.431 335 A CA -0.242 51.718 52.037 -0.130 0.000 1.014 335 A CB 0.177 19.120 19.000 -0.094 0.000 1.143 335 A HN 0.089 nan 8.150 nan 0.000 0.532 336 T N 1.202 115.717 114.554 -0.065 0.000 2.895 336 T HA 0.517 4.868 4.350 0.002 0.000 0.283 336 T C -0.225 174.481 174.700 0.011 0.000 1.014 336 T CA -0.453 61.636 62.100 -0.019 0.000 1.037 336 T CB 1.683 70.543 68.868 -0.014 0.000 1.006 336 T HN 0.268 nan 8.240 nan 0.000 0.468 337 V N 3.307 123.240 119.914 0.032 0.000 2.347 337 V HA 0.712 4.833 4.120 0.002 0.000 0.280 337 V C 0.146 176.279 176.094 0.065 0.000 1.021 337 V CA -0.412 61.924 62.300 0.060 0.000 0.847 337 V CB 0.784 32.643 31.823 0.059 0.000 0.990 337 V HN 1.143 nan 8.190 nan 0.000 0.444 338 S N 4.367 120.119 115.700 0.086 0.000 2.688 338 S HA 0.504 4.975 4.470 0.002 0.000 0.275 338 S C 0.464 175.126 174.600 0.104 0.000 1.175 338 S CA -0.954 57.296 58.200 0.083 0.000 0.818 338 S CB 1.802 65.047 63.200 0.075 0.000 1.157 338 S HN 0.435 nan 8.310 nan 0.000 0.482 339 K N 0.460 120.915 120.400 0.091 0.000 2.147 339 K HA -0.051 4.270 4.320 0.002 0.000 0.205 339 K C 0.394 177.062 176.600 0.113 0.000 1.049 339 K CA 1.441 57.784 56.287 0.094 0.000 0.936 339 K CB -0.390 32.154 32.500 0.073 0.000 0.722 339 K HN 0.583 nan 8.250 nan 0.000 0.446 340 D N 0.745 121.222 120.400 0.128 0.000 2.349 340 D HA -0.016 4.625 4.640 0.002 0.000 0.224 340 D C 0.178 176.640 176.300 0.270 0.000 1.029 340 D CA 0.482 54.585 54.000 0.171 0.000 0.879 340 D CB 0.236 41.136 40.800 0.166 0.000 0.906 340 D HN 0.101 nan 8.370 nan 0.000 0.528 341 R N 1.029 121.674 120.500 0.242 0.000 2.443 341 R HA 0.320 4.661 4.340 0.002 0.000 0.287 341 R C -0.452 176.015 176.300 0.279 0.000 1.425 341 R CA -0.615 55.683 56.100 0.329 0.000 1.300 341 R CB 1.204 31.643 30.300 0.232 0.000 1.129 341 R HN -0.177 nan 8.270 nan 0.000 0.577 342 R N 1.339 121.996 120.500 0.261 0.000 2.590 342 R HA 0.083 4.424 4.340 0.002 0.000 0.274 342 R C 0.086 176.626 176.300 0.400 0.000 1.061 342 R CA 0.218 56.486 56.100 0.281 0.000 1.081 342 R CB 0.538 30.981 30.300 0.239 0.000 0.984 342 R HN 0.234 nan 8.270 nan 0.000 0.448 343 Q N 2.325 122.341 119.800 0.360 0.000 2.342 343 Q HA 0.340 4.681 4.340 0.002 0.000 0.267 343 Q C -0.458 175.730 176.000 0.314 0.000 1.038 343 Q CA -0.712 55.292 55.803 0.336 0.000 0.832 343 Q CB 2.187 31.069 28.738 0.239 0.000 1.323 343 Q HN 0.448 nan 8.270 nan 0.000 0.448 344 L N 1.552 122.965 121.223 0.316 0.000 2.436 344 L HA 0.272 4.613 4.340 0.002 0.000 0.265 344 L C 1.115 178.130 176.870 0.242 0.000 1.168 344 L CA -0.365 54.586 54.840 0.185 0.000 0.815 344 L CB 0.432 42.550 42.059 0.097 0.000 1.109 344 L HN 0.697 nan 8.230 nan 0.000 0.462 345 T N -2.924 111.703 114.554 0.121 0.000 2.828 345 T HA 0.064 4.415 4.350 0.002 0.000 0.290 345 T C 0.774 175.514 174.700 0.066 0.000 1.019 345 T CA -0.813 61.364 62.100 0.128 0.000 1.031 345 T CB 0.951 69.860 68.868 0.069 0.000 1.001 345 T HN 0.516 nan 8.240 nan 0.000 0.531 346 D N 1.091 121.564 120.400 0.122 0.000 2.133 346 D HA -0.130 4.511 4.640 0.002 0.000 0.195 346 D C 2.305 178.562 176.300 -0.072 0.000 0.997 346 D CA 1.760 55.778 54.000 0.029 0.000 0.840 346 D CB -0.743 40.131 40.800 0.123 0.000 0.947 346 D HN 0.755 nan 8.370 nan 0.000 0.452 347 A N 0.641 123.449 122.820 -0.021 0.000 1.930 347 A HA -0.196 4.125 4.320 0.002 0.000 0.217 347 A C 2.164 179.723 177.584 -0.042 0.000 1.175 347 A CA 1.273 53.294 52.037 -0.026 0.000 0.627 347 A CB -0.524 18.472 19.000 -0.007 0.000 0.815 347 A HN 0.188 nan 8.150 nan 0.000 0.443 348 Q N -0.733 119.042 119.800 -0.041 0.000 2.119 348 Q HA -0.032 4.309 4.340 0.002 0.000 0.201 348 Q C 2.355 178.380 176.000 0.041 0.000 0.972 348 Q CA 1.225 57.020 55.803 -0.013 0.000 0.847 348 Q CB -0.340 28.387 28.738 -0.020 0.000 0.903 348 Q HN 0.682 nan 8.270 nan 0.000 0.433 349 A N 0.835 123.571 122.820 -0.140 0.000 1.972 349 A HA -0.090 4.231 4.320 0.002 0.000 0.219 349 A C 2.192 179.748 177.584 -0.046 0.000 1.169 349 A CA 1.420 53.313 52.037 -0.241 0.000 0.635 349 A CB -0.621 17.698 19.000 -1.135 0.000 0.810 349 A HN 0.390 nan 8.150 nan 0.000 0.446 350 A N -0.418 122.359 122.820 -0.071 0.000 2.172 350 A HA -0.049 4.272 4.320 0.002 0.000 0.216 350 A C 1.626 179.190 177.584 -0.033 0.000 1.154 350 A CA 1.248 53.263 52.037 -0.036 0.000 0.701 350 A CB -0.260 18.717 19.000 -0.038 0.000 0.789 350 A HN 0.446 nan 8.150 nan 0.000 0.465 351 E N -1.203 118.967 120.200 -0.050 0.000 2.482 351 E HA -0.052 4.299 4.350 0.002 0.000 0.196 351 E C -0.202 176.219 176.600 -0.298 0.000 1.047 351 E CA 0.588 56.887 56.400 -0.169 0.000 0.869 351 E CB -0.169 29.370 29.700 -0.269 0.000 0.836 351 E HN 0.857 nan 8.360 nan 0.000 0.520 352 Y N 0.763 121.071 120.300 0.014 0.000 2.720 352 Y HA 0.075 4.626 4.550 0.001 0.000 0.277 352 Y C 0.859 176.714 175.900 -0.075 0.000 1.144 352 Y CA -0.513 57.573 58.100 -0.024 0.000 1.221 352 Y CB 0.149 38.639 38.460 0.049 0.000 1.163 352 Y HN -0.157 nan 8.280 nan 0.000 0.537 353 T N -3.246 111.299 114.554 -0.015 0.000 2.856 353 T HA -0.042 4.309 4.350 0.002 0.000 0.306 353 T C 1.354 175.975 174.700 -0.132 0.000 1.062 353 T CA -0.378 61.693 62.100 -0.048 0.000 1.083 353 T CB 1.343 70.174 68.868 -0.062 0.000 0.984 353 T HN 0.497 nan 8.240 nan 0.000 0.542 354 Q N 0.884 120.597 119.800 -0.145 0.000 2.077 354 Q HA -0.201 4.140 4.340 0.002 0.000 0.206 354 Q C 2.397 178.224 176.000 -0.288 0.000 0.989 354 Q CA 2.114 57.758 55.803 -0.265 0.000 0.853 354 Q CB -0.570 27.960 28.738 -0.348 0.000 0.907 354 Q HN 0.849 nan 8.270 nan 0.000 0.418 355 S N -0.259 115.308 115.700 -0.222 0.000 2.359 355 S HA -0.172 4.299 4.470 0.002 0.000 0.224 355 S C 1.751 176.249 174.600 -0.171 0.000 1.035 355 S CA 1.587 59.674 58.200 -0.188 0.000 1.018 355 S CB -0.055 63.065 63.200 -0.134 0.000 0.876 355 S HN 0.371 nan 8.310 nan 0.000 0.448 356 K N 0.228 120.518 120.400 -0.184 0.000 2.062 356 K HA 0.014 4.335 4.320 0.002 0.000 0.205 356 K C 2.103 178.481 176.600 -0.369 0.000 1.051 356 K CA 1.316 57.494 56.287 -0.182 0.000 0.941 356 K CB -0.414 32.001 32.500 -0.142 0.000 0.719 356 K HN 0.275 nan 8.250 nan 0.000 0.440 357 V N 1.916 121.465 119.914 -0.607 0.000 2.343 357 V HA -0.187 3.934 4.120 0.002 0.000 0.247 357 V C 2.031 177.947 176.094 -0.297 0.000 1.051 357 V CA 1.546 63.357 62.300 -0.815 0.000 1.036 357 V CB -0.344 31.148 31.823 -0.551 0.000 0.654 357 V HN 0.266 nan 8.190 nan 0.000 0.451 358 L N -0.650 120.453 121.223 -0.201 0.000 2.607 358 L HA 0.382 4.723 4.340 0.002 0.000 0.228 358 L C 1.687 178.574 176.870 0.028 0.000 1.123 358 L CA 0.526 55.340 54.840 -0.044 0.000 0.890 358 L CB -0.664 41.287 42.059 -0.181 0.000 1.103 358 L HN 0.512 nan 8.230 nan 0.000 0.468 359 G N 2.394 111.180 108.800 -0.024 0.000 2.622 359 G HA2 -0.459 3.502 3.960 0.002 0.000 0.307 359 G HA3 -0.459 3.502 3.960 0.002 0.000 0.307 359 G C 0.510 175.416 174.900 0.010 0.000 1.226 359 G CA 0.677 45.784 45.100 0.012 0.000 0.997 359 G HN 0.562 nan 8.290 nan 0.000 0.551 360 D N -0.170 120.260 120.400 0.050 0.000 2.336 360 D HA 0.204 4.845 4.640 0.002 0.000 0.229 360 D C 0.481 176.849 176.300 0.112 0.000 1.061 360 D CA 0.444 54.473 54.000 0.049 0.000 0.875 360 D CB -0.133 40.691 40.800 0.039 0.000 0.904 360 D HN 0.482 nan 8.370 nan 0.000 0.525 361 W N 1.545 122.787 121.300 -0.097 0.000 2.376 361 W HA 0.514 5.175 4.660 0.002 0.000 0.312 361 W C -1.062 175.356 176.519 -0.168 0.000 1.060 361 W CA -1.079 56.198 57.345 -0.114 0.000 1.221 361 W CB 1.356 30.754 29.460 -0.104 0.000 1.281 361 W HN -0.313 nan 8.180 nan 0.000 0.456 362 T N 8.914 123.203 114.554 -0.442 0.000 2.801 362 T HA 0.279 4.630 4.350 0.002 0.000 0.306 362 T C -2.459 171.690 174.700 -0.918 0.000 1.020 362 T CA -1.246 60.461 62.100 -0.655 0.000 0.948 362 T CB 0.859 69.529 68.868 -0.330 0.000 0.962 362 T HN 0.133 nan 8.240 nan 0.000 0.465 363 P HA 0.174 nan 4.420 nan 0.000 0.263 363 P C -0.215 176.724 177.300 -0.602 0.000 1.195 363 P CA -0.008 62.341 63.100 -1.253 0.000 0.762 363 P CB 0.247 30.882 31.700 -1.775 0.000 0.799 364 T N 1.006 115.488 114.554 -0.120 0.000 2.912 364 T HA 0.622 4.973 4.350 0.002 0.000 0.299 364 T C -0.491 174.357 174.700 0.247 0.000 1.052 364 T CA -0.949 61.202 62.100 0.085 0.000 0.996 364 T CB 0.743 69.616 68.868 0.008 0.000 1.070 364 T HN 0.031 nan 8.240 nan 0.000 0.465 365 L N 3.181 124.512 121.223 0.181 0.000 2.379 365 L HA 0.541 4.882 4.340 0.002 0.000 0.269 365 L C -1.181 175.624 176.870 -0.109 0.000 1.084 365 L CA -1.964 52.882 54.840 0.011 0.000 0.802 365 L CB 0.576 42.614 42.059 -0.036 0.000 1.175 365 L HN 0.643 nan 8.230 nan 0.000 0.448 366 P HA 0.000 nan 4.420 nan 0.000 0.216 366 P CA 0.000 62.934 63.100 -0.276 0.000 0.800 366 P CB 0.000 31.447 31.700 -0.421 0.000 0.726