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 2d4a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MITILGAGKV GMATAVMLMM RGYDDLLLIA RTPGKPQGEA LDLAHAAAEL DATA SEQUENCE GVDIRISGSN SYEDMRGSDI VLVTAGIGXX XXXXXXXLLE ANANTMADLA DATA SEQUENCE EKIKAYAKDA IVVITTNPVD AMTYVMYKKT GFPRERVIGF SGILDSARMA DATA SEQUENCE YYISQKLGVS FKSVNAIVLG MHGQKMFPVP RLSSVGGVPL EHLMSKEEIE DATA SEQUENCE EVVSETVNAG AKITELRGYS SNYGPAAGLV LTVEAIKRDS KRIYPYSLYL DATA SEQUENCE QGEYGYNDIV AEVPAVIGKS GIERIIELPL TEDEKRKFDE AVQAVKKLVE DATA SEQUENCE TLPPQLR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 I N 2.264 122.856 120.570 0.037 0.000 2.304 2 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 2 I C -0.262 175.875 176.117 0.033 0.000 1.018 2 I CA -0.395 60.928 61.300 0.038 0.000 1.260 2 I CB 1.771 39.799 38.000 0.047 0.000 1.390 2 I HN 0.679 nan 8.210 nan 0.000 0.475 3 T N 7.515 122.092 114.554 0.038 0.000 2.767 3 T HA 0.544 4.894 4.350 -0.000 0.000 0.288 3 T C -0.009 174.714 174.700 0.038 0.000 0.963 3 T CA -0.254 61.868 62.100 0.036 0.000 1.019 3 T CB 0.646 69.544 68.868 0.050 0.000 0.923 3 T HN 0.264 nan 8.240 nan 0.000 0.468 4 I N 4.097 124.682 120.570 0.024 0.000 2.339 4 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 4 I C -0.779 175.354 176.117 0.028 0.000 0.994 4 I CA -0.845 60.469 61.300 0.023 0.000 1.191 4 I CB 1.233 39.238 38.000 0.008 0.000 1.343 4 I HN 0.246 nan 8.210 nan 0.000 0.458 5 L N 6.580 127.834 121.223 0.052 0.000 2.272 5 L HA 0.615 4.955 4.340 -0.000 0.000 0.284 5 L C 0.739 177.646 176.870 0.061 0.000 1.045 5 L CA 0.416 55.306 54.840 0.083 0.000 0.842 5 L CB 0.515 42.657 42.059 0.139 0.000 1.224 5 L HN 0.899 nan 8.230 nan 0.000 0.430 6 G N 1.766 110.590 108.800 0.039 0.000 4.366 6 G HA2 0.233 4.193 3.960 -0.000 0.000 0.194 6 G HA3 0.233 4.193 3.960 -0.000 0.000 0.194 6 G C 0.570 175.471 174.900 0.001 0.000 1.275 6 G CA 0.143 45.258 45.100 0.025 0.000 0.847 6 G HN 0.902 nan 8.290 nan 0.000 0.299 7 A N -0.125 122.688 122.820 -0.012 0.000 2.829 7 A HA 0.114 4.434 4.320 -0.000 0.000 0.267 7 A C 1.917 179.483 177.584 -0.030 0.000 1.370 7 A CA 2.427 54.450 52.037 -0.024 0.000 0.900 7 A CB -1.734 17.247 19.000 -0.031 0.000 1.044 7 A HN 2.239 nan 8.150 nan 0.000 0.691 8 G N -1.550 107.234 108.800 -0.028 0.000 2.531 8 G HA2 0.432 4.392 3.960 -0.000 0.000 0.253 8 G HA3 0.432 4.392 3.960 -0.000 0.000 0.253 8 G C 0.689 175.555 174.900 -0.057 0.000 1.439 8 G CA 0.324 45.398 45.100 -0.043 0.000 1.056 8 G HN 0.461 nan 8.290 nan 0.000 0.555 9 K N -1.475 118.875 120.400 -0.083 0.000 2.155 9 K HA 0.000 4.320 4.320 -0.000 0.000 0.203 9 K C 2.340 178.901 176.600 -0.066 0.000 1.052 9 K CA 1.032 57.256 56.287 -0.105 0.000 0.948 9 K CB -0.174 32.207 32.500 -0.199 0.000 0.728 9 K HN 0.194 nan 8.250 nan 0.000 0.448 10 V N -0.248 119.637 119.914 -0.049 0.000 2.649 10 V HA 0.042 4.162 4.120 -0.000 0.000 0.248 10 V C 1.815 177.891 176.094 -0.030 0.000 1.054 10 V CA 1.940 64.215 62.300 -0.042 0.000 1.073 10 V CB -0.079 31.718 31.823 -0.043 0.000 0.699 10 V HN 0.426 nan 8.190 nan 0.000 0.463 11 G N -0.363 108.421 108.800 -0.027 0.000 2.422 11 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 11 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 11 G C 1.484 176.376 174.900 -0.013 0.000 1.140 11 G CA 1.023 46.112 45.100 -0.019 0.000 0.775 11 G HN 0.398 nan 8.290 nan 0.000 0.545 12 M N 0.961 120.553 119.600 -0.014 0.000 2.349 12 M HA 0.233 4.713 4.480 -0.000 0.000 0.266 12 M C 2.818 179.130 176.300 0.021 0.000 1.076 12 M CA 0.758 56.056 55.300 -0.005 0.000 1.126 12 M CB -0.724 31.868 32.600 -0.014 0.000 1.392 12 M HN 0.304 nan 8.290 nan 0.000 0.440 13 A N -0.689 122.153 122.820 0.037 0.000 2.016 13 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 13 A C 2.254 179.871 177.584 0.056 0.000 1.162 13 A CA 1.709 53.803 52.037 0.095 0.000 0.662 13 A CB -0.776 18.320 19.000 0.159 0.000 0.812 13 A HN 0.424 nan 8.150 nan 0.000 0.450 14 T N 0.222 114.785 114.554 0.016 0.000 2.770 14 T HA 0.050 4.400 4.350 -0.000 0.000 0.263 14 T C 2.292 176.998 174.700 0.011 0.000 1.039 14 T CA 1.353 63.453 62.100 -0.001 0.000 1.142 14 T CB -0.402 68.451 68.868 -0.025 0.000 0.868 14 T HN 0.551 nan 8.240 nan 0.000 0.435 15 A N 1.143 123.967 122.820 0.008 0.000 1.908 15 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 15 A C 2.574 180.161 177.584 0.005 0.000 1.181 15 A CA 1.515 53.556 52.037 0.006 0.000 0.627 15 A CB -1.124 17.874 19.000 -0.003 0.000 0.818 15 A HN 0.344 nan 8.150 nan 0.000 0.445 16 V N -0.139 119.780 119.914 0.008 0.000 2.261 16 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 16 V C 2.667 178.760 176.094 -0.002 0.000 1.047 16 V CA 2.343 64.646 62.300 0.004 0.000 1.015 16 V CB -0.707 31.124 31.823 0.013 0.000 0.642 16 V HN 0.582 nan 8.190 nan 0.000 0.446 17 M N -0.927 118.678 119.600 0.007 0.000 2.117 17 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 17 M C 2.178 178.478 176.300 0.001 0.000 1.065 17 M CA 1.870 57.171 55.300 0.002 0.000 1.114 17 M CB -0.426 32.183 32.600 0.015 0.000 1.361 17 M HN 0.264 nan 8.290 nan 0.000 0.408 18 L N -0.352 120.886 121.223 0.024 0.000 2.201 18 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 18 L C 2.674 179.541 176.870 -0.005 0.000 1.105 18 L CA 0.576 55.447 54.840 0.050 0.000 0.775 18 L CB -0.454 41.654 42.059 0.081 0.000 0.913 18 L HN 0.455 nan 8.230 nan 0.000 0.440 19 M N -0.641 118.948 119.600 -0.017 0.000 2.193 19 M HA -0.152 4.328 4.480 -0.000 0.000 0.265 19 M C 2.289 178.553 176.300 -0.061 0.000 1.071 19 M CA 1.673 56.955 55.300 -0.030 0.000 1.140 19 M CB -0.124 32.465 32.600 -0.019 0.000 1.369 19 M HN 0.205 nan 8.290 nan 0.000 0.423 20 M N -0.072 119.489 119.600 -0.065 0.000 2.080 20 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 20 M C 2.028 178.243 176.300 -0.142 0.000 1.068 20 M CA 1.739 56.991 55.300 -0.080 0.000 1.109 20 M CB -1.184 31.378 32.600 -0.064 0.000 1.342 20 M HN 0.307 nan 8.290 nan 0.000 0.405 21 R N -0.486 119.873 120.500 -0.235 0.000 2.276 21 R HA 0.065 4.405 4.340 -0.000 0.000 0.203 21 R C 1.358 177.377 176.300 -0.468 0.000 1.017 21 R CA 0.593 56.428 56.100 -0.441 0.000 1.010 21 R CB -0.190 29.644 30.300 -0.776 0.000 0.900 21 R HN 0.673 nan 8.270 nan 0.000 0.469 22 G N 0.119 108.750 108.800 -0.281 0.000 2.168 22 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.263 22 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.263 22 G C 0.415 175.270 174.900 -0.075 0.000 0.977 22 G CA 0.650 45.660 45.100 -0.149 0.000 0.659 22 G HN 0.315 nan 8.290 nan 0.000 0.533 23 Y N 0.523 120.831 120.300 0.013 0.000 2.132 23 Y HA 0.155 4.705 4.550 0.000 0.000 0.280 23 Y C 1.750 177.658 175.900 0.014 0.000 1.193 23 Y CA 1.795 59.905 58.100 0.016 0.000 1.157 23 Y CB -0.197 38.275 38.460 0.019 0.000 0.966 23 Y HN 0.550 nan 8.280 nan 0.000 0.511 24 D N -2.660 117.842 120.400 0.169 0.000 2.725 24 D HA 0.096 4.736 4.640 -0.000 0.000 0.292 24 D C -1.874 174.464 176.300 0.063 0.000 1.288 24 D CA -0.750 53.310 54.000 0.100 0.000 0.784 24 D CB 0.762 41.620 40.800 0.097 0.000 1.308 24 D HN -0.223 nan 8.370 nan 0.000 0.429 25 D N 0.964 121.391 120.400 0.044 0.000 2.425 25 D HA 0.283 4.923 4.640 -0.000 0.000 0.247 25 D C -0.039 176.278 176.300 0.028 0.000 1.147 25 D CA 0.185 54.202 54.000 0.028 0.000 0.879 25 D CB 0.585 41.396 40.800 0.018 0.000 1.179 25 D HN 0.344 nan 8.370 nan 0.000 0.456 26 L N -0.431 120.804 121.223 0.020 0.000 2.330 26 L HA 0.683 5.023 4.340 -0.000 0.000 0.271 26 L C -0.872 175.999 176.870 0.002 0.000 1.013 26 L CA -0.995 53.855 54.840 0.017 0.000 0.816 26 L CB 1.997 44.069 42.059 0.023 0.000 1.287 26 L HN 0.164 nan 8.230 nan 0.000 0.435 27 L N 3.553 124.776 121.223 -0.000 0.000 2.404 27 L HA 0.447 4.787 4.340 -0.000 0.000 0.272 27 L C -1.319 175.539 176.870 -0.021 0.000 0.980 27 L CA -0.643 54.188 54.840 -0.014 0.000 0.836 27 L CB 1.853 43.904 42.059 -0.013 0.000 1.238 27 L HN 0.594 nan 8.230 nan 0.000 0.408 28 L N 6.210 127.411 121.223 -0.036 0.000 2.275 28 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 28 L C -0.108 176.717 176.870 -0.074 0.000 1.046 28 L CA -0.158 54.656 54.840 -0.043 0.000 0.805 28 L CB 1.479 43.511 42.059 -0.045 0.000 1.193 28 L HN 0.551 nan 8.230 nan 0.000 0.426 29 I N 2.769 123.289 120.570 -0.082 0.000 2.533 29 I HA 0.708 4.878 4.170 -0.000 0.000 0.290 29 I C -0.290 175.737 176.117 -0.150 0.000 1.056 29 I CA -0.505 60.691 61.300 -0.173 0.000 1.057 29 I CB 2.210 40.066 38.000 -0.241 0.000 1.240 29 I HN 0.683 nan 8.210 nan 0.000 0.423 30 A N 5.818 128.526 122.820 -0.187 0.000 2.594 30 A HA 0.530 4.850 4.320 -0.000 0.000 0.295 30 A C 0.586 178.113 177.584 -0.095 0.000 1.071 30 A CA -0.843 51.142 52.037 -0.087 0.000 0.685 30 A CB 1.594 20.568 19.000 -0.044 0.000 1.285 30 A HN 0.839 nan 8.150 nan 0.000 0.405 31 R N 0.293 120.804 120.500 0.019 0.000 2.075 31 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 31 R C 0.056 176.362 176.300 0.010 0.000 1.126 31 R CA 1.687 57.819 56.100 0.054 0.000 0.963 31 R CB -1.206 29.164 30.300 0.115 0.000 0.858 31 R HN 0.547 nan 8.270 nan 0.000 0.435 32 T N 5.345 119.899 114.554 0.001 0.000 2.871 32 T HA 0.109 4.459 4.350 -0.000 0.000 0.296 32 T C -2.215 172.471 174.700 -0.023 0.000 0.998 32 T CA -0.791 61.304 62.100 -0.009 0.000 1.162 32 T CB 1.050 69.910 68.868 -0.012 0.000 0.947 32 T HN 0.264 nan 8.240 nan 0.000 0.536 33 P HA 0.245 nan 4.420 nan 0.000 0.276 33 P C 0.990 178.273 177.300 -0.028 0.000 1.235 33 P CA 0.199 63.283 63.100 -0.026 0.000 0.772 33 P CB 1.006 32.696 31.700 -0.017 0.000 0.871 34 G N 3.449 112.228 108.800 -0.034 0.000 2.454 34 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.225 34 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.225 34 G C 1.250 176.128 174.900 -0.037 0.000 1.138 34 G CA 0.531 45.612 45.100 -0.033 0.000 0.667 34 G HN 0.597 nan 8.290 nan 0.000 0.512 35 K N 1.513 121.891 120.400 -0.036 0.000 2.001 35 K HA -0.086 4.234 4.320 -0.000 0.000 0.214 35 K C 0.366 176.938 176.600 -0.046 0.000 1.050 35 K CA 2.123 58.388 56.287 -0.038 0.000 0.934 35 K CB -0.574 31.905 32.500 -0.035 0.000 0.718 35 K HN 0.455 nan 8.250 nan 0.000 0.443 36 P HA -0.163 nan 4.420 nan 0.000 0.216 36 P C 0.884 178.148 177.300 -0.060 0.000 1.150 36 P CA 1.580 64.645 63.100 -0.059 0.000 0.837 36 P CB 0.026 31.681 31.700 -0.075 0.000 0.786 37 Q N 0.139 119.903 119.800 -0.059 0.000 2.020 37 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 37 Q C 2.688 178.652 176.000 -0.061 0.000 0.982 37 Q CA 2.153 57.922 55.803 -0.057 0.000 0.838 37 Q CB -1.572 27.137 28.738 -0.049 0.000 0.899 37 Q HN 0.277 nan 8.270 nan 0.000 0.423 38 G N 0.191 108.959 108.800 -0.054 0.000 2.432 38 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 38 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 38 G C 1.152 176.010 174.900 -0.070 0.000 1.135 38 G CA 0.800 45.866 45.100 -0.056 0.000 0.767 38 G HN 0.313 nan 8.290 nan 0.000 0.550 39 E N -0.028 120.133 120.200 -0.066 0.000 2.170 39 E HA 0.167 4.517 4.350 -0.000 0.000 0.191 39 E C 2.860 179.411 176.600 -0.081 0.000 0.981 39 E CA 0.470 56.830 56.400 -0.067 0.000 0.830 39 E CB -0.023 29.647 29.700 -0.050 0.000 0.775 39 E HN 0.384 nan 8.360 nan 0.000 0.470 40 A N 1.002 123.774 122.820 -0.080 0.000 1.898 40 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 40 A C 2.091 179.597 177.584 -0.131 0.000 1.181 40 A CA 0.882 52.868 52.037 -0.084 0.000 0.620 40 A CB -0.476 18.482 19.000 -0.069 0.000 0.819 40 A HN 0.236 nan 8.150 nan 0.000 0.442 41 L N 0.306 121.433 121.223 -0.162 0.000 2.012 41 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 41 L C 1.992 178.549 176.870 -0.521 0.000 1.073 41 L CA 2.734 57.402 54.840 -0.287 0.000 0.748 41 L CB -0.644 41.288 42.059 -0.212 0.000 0.891 41 L HN 0.482 nan 8.230 nan 0.000 0.431 42 D N -1.123 119.086 120.400 -0.319 0.000 2.097 42 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 42 D C 2.148 178.343 176.300 -0.176 0.000 0.984 42 D CA 1.095 54.944 54.000 -0.252 0.000 0.826 42 D CB -0.162 40.580 40.800 -0.097 0.000 0.973 42 D HN 0.249 nan 8.370 nan 0.000 0.460 43 L N 0.438 121.586 121.223 -0.126 0.000 2.127 43 L HA -0.018 4.322 4.340 -0.000 0.000 0.211 43 L C 2.128 178.962 176.870 -0.061 0.000 1.089 43 L CA 1.922 56.720 54.840 -0.070 0.000 0.757 43 L CB -0.917 41.109 42.059 -0.055 0.000 0.899 43 L HN 0.090 nan 8.230 nan 0.000 0.434 44 A N -1.755 121.001 122.820 -0.107 0.000 1.929 44 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 44 A C 2.101 179.716 177.584 0.052 0.000 1.176 44 A CA 1.529 53.539 52.037 -0.045 0.000 0.628 44 A CB -0.908 18.055 19.000 -0.061 0.000 0.816 44 A HN 0.687 nan 8.150 nan 0.000 0.444 45 H N -0.728 118.336 119.070 -0.009 0.000 2.389 45 H HA 0.003 4.559 4.556 0.000 0.000 0.299 45 H C 2.491 177.813 175.328 -0.009 0.000 1.081 45 H CA 0.652 56.695 56.048 -0.009 0.000 1.345 45 H CB 0.053 29.810 29.762 -0.008 0.000 1.393 45 H HN 0.563 nan 8.280 nan 0.000 0.520 46 A N 1.225 124.110 122.820 0.107 0.000 1.930 46 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 46 A C 2.531 180.135 177.584 0.032 0.000 1.175 46 A CA 1.251 53.319 52.037 0.052 0.000 0.627 46 A CB -0.749 18.265 19.000 0.023 0.000 0.815 46 A HN 0.463 nan 8.150 nan 0.000 0.443 47 A N -0.235 122.602 122.820 0.028 0.000 1.969 47 A HA 0.209 4.529 4.320 -0.000 0.000 0.218 47 A C 2.416 180.012 177.584 0.019 0.000 1.169 47 A CA 1.837 53.883 52.037 0.014 0.000 0.635 47 A CB -0.783 18.222 19.000 0.007 0.000 0.810 47 A HN 0.984 nan 8.150 nan 0.000 0.445 48 A N -0.171 122.672 122.820 0.038 0.000 1.968 48 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 48 A C 1.855 179.448 177.584 0.015 0.000 1.169 48 A CA 1.392 53.445 52.037 0.028 0.000 0.638 48 A CB -0.392 18.631 19.000 0.039 0.000 0.812 48 A HN 0.620 nan 8.150 nan 0.000 0.446 49 E N -0.271 119.940 120.200 0.019 0.000 2.204 49 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 49 E C 1.568 178.169 176.600 0.002 0.000 0.989 49 E CA 0.816 57.221 56.400 0.008 0.000 0.824 49 E CB -0.141 29.566 29.700 0.012 0.000 0.756 49 E HN 0.611 nan 8.360 nan 0.000 0.477 50 L N -0.976 120.248 121.223 0.002 0.000 2.477 50 L HA 0.183 4.523 4.340 -0.000 0.000 0.220 50 L C 1.371 178.236 176.870 -0.007 0.000 1.106 50 L CA 0.439 55.276 54.840 -0.005 0.000 0.851 50 L CB 0.250 42.303 42.059 -0.010 0.000 0.994 50 L HN 0.285 nan 8.230 nan 0.000 0.462 51 G N 0.568 109.366 108.800 -0.004 0.000 2.131 51 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.223 51 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.223 51 G C 0.070 174.965 174.900 -0.008 0.000 0.990 51 G CA -0.074 45.023 45.100 -0.005 0.000 0.671 51 G HN 0.081 nan 8.290 nan 0.000 0.521 52 V N 1.244 121.152 119.914 -0.009 0.000 2.339 52 V HA 0.286 4.406 4.120 -0.000 0.000 0.261 52 V C 0.792 176.883 176.094 -0.006 0.000 1.058 52 V CA 0.035 62.327 62.300 -0.014 0.000 0.897 52 V CB 1.072 32.880 31.823 -0.024 0.000 1.052 52 V HN 0.283 nan 8.190 nan 0.000 0.480 53 D N 3.492 123.890 120.400 -0.003 0.000 2.368 53 D HA 0.033 4.673 4.640 -0.000 0.000 0.250 53 D C 0.944 177.246 176.300 0.003 0.000 1.142 53 D CA 0.280 54.281 54.000 0.002 0.000 0.925 53 D CB -0.333 40.469 40.800 0.003 0.000 0.896 53 D HN 0.740 nan 8.370 nan 0.000 0.525 54 I N -2.339 118.231 120.570 0.001 0.000 3.194 54 I HA 0.213 4.383 4.170 -0.000 0.000 0.283 54 I C 0.215 176.335 176.117 0.004 0.000 1.199 54 I CA -0.693 60.610 61.300 0.005 0.000 1.328 54 I CB 0.740 38.742 38.000 0.004 0.000 1.404 54 I HN -0.290 nan 8.210 nan 0.000 0.618 55 R N 4.020 124.523 120.500 0.005 0.000 2.294 55 R HA 0.665 5.005 4.340 -0.000 0.000 0.319 55 R C -0.937 175.361 176.300 -0.003 0.000 0.984 55 R CA -0.590 55.511 56.100 0.001 0.000 0.861 55 R CB 1.600 31.901 30.300 0.002 0.000 1.104 55 R HN 0.588 nan 8.270 nan 0.000 0.451 56 I N 2.127 122.691 120.570 -0.010 0.000 2.411 56 I HA 0.281 4.451 4.170 -0.000 0.000 0.284 56 I C -0.324 175.776 176.117 -0.028 0.000 1.012 56 I CA -0.359 60.930 61.300 -0.019 0.000 1.119 56 I CB 1.904 39.889 38.000 -0.025 0.000 1.261 56 I HN 0.570 nan 8.210 nan 0.000 0.448 57 S N 3.265 118.948 115.700 -0.029 0.000 2.715 57 S HA 0.880 5.350 4.470 -0.000 0.000 0.307 57 S C -0.063 174.509 174.600 -0.047 0.000 1.119 57 S CA -0.744 57.433 58.200 -0.038 0.000 0.937 57 S CB 2.414 65.593 63.200 -0.035 0.000 1.150 57 S HN 0.771 nan 8.310 nan 0.000 0.521 58 G N -0.039 108.728 108.800 -0.056 0.000 2.612 58 G HA2 0.666 4.626 3.960 -0.000 0.000 0.298 58 G HA3 0.666 4.626 3.960 -0.000 0.000 0.298 58 G C -1.264 173.589 174.900 -0.078 0.000 1.336 58 G CA -0.498 44.562 45.100 -0.066 0.000 0.953 58 G HN 0.666 nan 8.290 nan 0.000 0.482 59 S N -0.694 114.944 115.700 -0.102 0.000 2.567 59 S HA 0.407 4.877 4.470 -0.000 0.000 0.270 59 S C -0.252 174.240 174.600 -0.181 0.000 1.152 59 S CA -0.725 57.398 58.200 -0.128 0.000 0.835 59 S CB 1.311 64.431 63.200 -0.133 0.000 1.115 59 S HN 0.598 nan 8.310 nan 0.000 0.459 60 N N 0.485 119.076 118.700 -0.181 0.000 2.171 60 N HA 0.183 4.923 4.740 -0.000 0.000 0.212 60 N C -0.674 174.675 175.510 -0.268 0.000 1.184 60 N CA -0.121 52.802 53.050 -0.213 0.000 0.888 60 N CB 0.962 39.383 38.487 -0.110 0.000 1.038 60 N HN 0.336 nan 8.380 nan 0.000 0.517 61 S N -0.049 115.505 115.700 -0.242 0.000 2.422 61 S HA 0.206 4.676 4.470 -0.000 0.000 0.308 61 S C 0.383 174.832 174.600 -0.252 0.000 1.097 61 S CA -0.569 57.520 58.200 -0.184 0.000 1.099 61 S CB 0.225 63.351 63.200 -0.124 0.000 0.976 61 S HN 0.185 nan 8.310 nan 0.000 0.471 62 Y N 2.842 123.108 120.300 -0.056 0.000 2.509 62 Y HA -0.027 4.523 4.550 0.000 0.000 0.293 62 Y C 2.269 178.019 175.900 -0.251 0.000 1.133 62 Y CA 1.077 59.156 58.100 -0.035 0.000 1.283 62 Y CB -0.046 38.489 38.460 0.125 0.000 1.001 62 Y HN 0.786 nan 8.280 nan 0.000 0.555 63 E N -0.679 119.251 120.200 -0.450 0.000 2.418 63 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 63 E C 0.744 177.096 176.600 -0.412 0.000 1.026 63 E CA 1.037 56.852 56.400 -0.975 0.000 0.862 63 E CB -0.189 29.012 29.700 -0.831 0.000 0.799 63 E HN 0.379 nan 8.360 nan 0.000 0.518 64 D N 1.685 121.950 120.400 -0.224 0.000 2.310 64 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 64 D C 1.946 178.207 176.300 -0.066 0.000 0.965 64 D CA 1.059 54.983 54.000 -0.125 0.000 0.879 64 D CB -0.086 40.650 40.800 -0.107 0.000 0.921 64 D HN 0.515 nan 8.370 nan 0.000 0.510 65 M N 0.451 120.033 119.600 -0.031 0.000 2.618 65 M HA 0.062 4.542 4.480 -0.000 0.000 0.240 65 M C 0.535 176.878 176.300 0.071 0.000 1.123 65 M CA -0.012 55.315 55.300 0.044 0.000 1.060 65 M CB 0.005 32.674 32.600 0.116 0.000 1.535 65 M HN -0.262 nan 8.290 nan 0.000 0.507 66 R N 1.656 122.184 120.500 0.048 0.000 2.473 66 R HA 0.230 4.570 4.340 -0.000 0.000 0.315 66 R C 0.389 176.716 176.300 0.046 0.000 0.972 66 R CA 1.073 57.217 56.100 0.073 0.000 1.047 66 R CB -0.522 29.813 30.300 0.057 0.000 0.932 66 R HN 0.621 nan 8.270 nan 0.000 0.411 67 G N 2.265 111.096 108.800 0.053 0.000 2.148 67 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.203 67 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.203 67 G C -0.388 174.531 174.900 0.032 0.000 0.993 67 G CA -0.000 45.119 45.100 0.033 0.000 0.661 67 G HN 0.636 nan 8.290 nan 0.000 0.518 68 S N 1.139 116.867 115.700 0.047 0.000 2.525 68 S HA 0.456 4.926 4.470 -0.000 0.000 0.278 68 S C 1.115 175.739 174.600 0.040 0.000 1.234 68 S CA 0.026 58.252 58.200 0.045 0.000 1.058 68 S CB 1.310 64.546 63.200 0.059 0.000 0.983 68 S HN 0.449 nan 8.310 nan 0.000 0.495 69 D N 1.504 121.921 120.400 0.029 0.000 2.354 69 D HA 0.069 4.709 4.640 -0.000 0.000 0.209 69 D C 0.179 176.494 176.300 0.025 0.000 1.015 69 D CA 0.464 54.475 54.000 0.019 0.000 0.867 69 D CB 0.302 41.108 40.800 0.010 0.000 0.933 69 D HN 0.413 nan 8.370 nan 0.000 0.520 70 I N 0.890 121.482 120.570 0.036 0.000 2.571 70 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 70 I C -1.273 174.876 176.117 0.055 0.000 1.115 70 I CA -1.069 60.256 61.300 0.041 0.000 1.045 70 I CB 2.939 40.954 38.000 0.025 0.000 1.238 70 I HN -0.329 nan 8.210 nan 0.000 0.424 71 V N 6.829 126.785 119.914 0.070 0.000 2.409 71 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 71 V C -0.150 175.981 176.094 0.062 0.000 1.020 71 V CA -0.495 61.850 62.300 0.076 0.000 0.848 71 V CB 2.040 33.926 31.823 0.104 0.000 0.990 71 V HN 0.462 nan 8.190 nan 0.000 0.430 72 L N 5.577 126.830 121.223 0.049 0.000 2.262 72 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 72 L C -0.399 176.494 176.870 0.038 0.000 1.035 72 L CA -0.658 54.204 54.840 0.035 0.000 0.820 72 L CB 1.603 43.672 42.059 0.015 0.000 1.204 72 L HN 0.363 nan 8.230 nan 0.000 0.424 73 V N 2.596 122.535 119.914 0.042 0.000 2.353 73 V HA 0.130 4.250 4.120 -0.000 0.000 0.264 73 V C 1.065 177.180 176.094 0.034 0.000 1.049 73 V CA -0.000 62.325 62.300 0.043 0.000 0.896 73 V CB 0.886 32.733 31.823 0.041 0.000 1.025 73 V HN 0.907 nan 8.190 nan 0.000 0.475 74 T N 0.616 115.187 114.554 0.028 0.000 3.252 74 T HA 0.304 4.654 4.350 -0.000 0.000 0.286 74 T C 1.403 176.115 174.700 0.020 0.000 1.013 74 T CA 0.429 62.538 62.100 0.015 0.000 0.914 74 T CB 0.790 69.655 68.868 -0.005 0.000 1.131 74 T HN 0.553 nan 8.240 nan 0.000 0.529 75 A N 1.865 124.704 122.820 0.033 0.000 1.898 75 A HA 0.465 4.785 4.320 -0.000 0.000 0.216 75 A C 1.758 179.358 177.584 0.026 0.000 1.181 75 A CA 0.740 52.797 52.037 0.035 0.000 0.620 75 A CB -1.414 17.616 19.000 0.051 0.000 0.819 75 A HN 0.770 nan 8.150 nan 0.000 0.442 76 G N -0.758 108.059 108.800 0.028 0.000 2.707 76 G HA2 0.254 4.214 3.960 -0.000 0.000 0.231 76 G HA3 0.254 4.214 3.960 -0.000 0.000 0.231 76 G C 0.013 174.925 174.900 0.019 0.000 1.246 76 G CA -0.058 45.057 45.100 0.026 0.000 0.852 76 G HN 0.288 nan 8.290 nan 0.000 0.584 77 I N 1.947 122.527 120.570 0.017 0.000 2.321 77 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 77 I C 0.961 177.088 176.117 0.017 0.000 0.998 77 I CA -0.049 61.258 61.300 0.012 0.000 1.227 77 I CB 0.652 38.657 38.000 0.008 0.000 1.368 77 I HN 0.545 nan 8.210 nan 0.000 0.466 89 L N 1.495 122.721 121.223 0.003 0.000 1.978 89 L HA -0.217 4.123 4.340 -0.000 0.000 0.218 89 L C 2.267 179.141 176.870 0.006 0.000 1.075 89 L CA 2.856 57.699 54.840 0.004 0.000 0.767 89 L CB -0.868 41.189 42.059 -0.003 0.000 0.890 89 L HN 0.617 nan 8.230 nan 0.000 0.434 90 E N -1.295 118.907 120.200 0.003 0.000 2.204 90 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 90 E C 1.941 178.545 176.600 0.005 0.000 0.989 90 E CA 0.832 57.234 56.400 0.004 0.000 0.824 90 E CB 0.034 29.735 29.700 0.001 0.000 0.756 90 E HN 0.634 nan 8.360 nan 0.000 0.477 91 A N 1.512 124.335 122.820 0.006 0.000 1.840 91 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 91 A C 1.906 179.495 177.584 0.008 0.000 1.198 91 A CA 1.255 53.295 52.037 0.006 0.000 0.608 91 A CB -0.551 18.453 19.000 0.006 0.000 0.839 91 A HN 0.205 nan 8.150 nan 0.000 0.443 92 N N 0.532 119.240 118.700 0.012 0.000 2.364 92 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 92 N C 1.671 177.191 175.510 0.018 0.000 1.022 92 N CA 1.275 54.335 53.050 0.017 0.000 0.883 92 N CB -0.449 38.052 38.487 0.023 0.000 0.965 92 N HN 0.505 nan 8.380 nan 0.000 0.438 93 A N 1.029 123.859 122.820 0.017 0.000 1.897 93 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 93 A C 2.120 179.709 177.584 0.009 0.000 1.181 93 A CA 0.993 53.042 52.037 0.020 0.000 0.620 93 A CB -0.320 18.693 19.000 0.021 0.000 0.821 93 A HN 0.201 nan 8.150 nan 0.000 0.443 94 N N -0.256 118.446 118.700 0.003 0.000 2.142 94 N HA -0.105 4.636 4.740 -0.000 0.000 0.186 94 N C 1.735 177.237 175.510 -0.014 0.000 1.023 94 N CA 1.866 54.912 53.050 -0.006 0.000 0.852 94 N CB -0.516 37.968 38.487 -0.005 0.000 0.998 94 N HN 0.464 nan 8.380 nan 0.000 0.424 95 T N 1.943 116.492 114.554 -0.007 0.000 2.720 95 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 95 T C 2.006 176.693 174.700 -0.023 0.000 1.037 95 T CA 0.931 63.025 62.100 -0.010 0.000 1.144 95 T CB -0.032 68.839 68.868 0.005 0.000 0.864 95 T HN 0.155 nan 8.240 nan 0.000 0.444 96 M N 1.121 120.713 119.600 -0.013 0.000 2.117 96 M HA 0.023 4.503 4.480 -0.000 0.000 0.262 96 M C 2.876 179.146 176.300 -0.050 0.000 1.065 96 M CA 1.381 56.668 55.300 -0.021 0.000 1.114 96 M CB -1.512 31.090 32.600 0.004 0.000 1.361 96 M HN 0.318 nan 8.290 nan 0.000 0.408 97 A N 0.351 123.147 122.820 -0.041 0.000 1.917 97 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 97 A C 1.958 179.492 177.584 -0.083 0.000 1.182 97 A CA 2.468 54.472 52.037 -0.055 0.000 0.633 97 A CB -0.954 18.025 19.000 -0.035 0.000 0.819 97 A HN 0.513 nan 8.150 nan 0.000 0.448 98 D N -0.739 119.611 120.400 -0.083 0.000 2.085 98 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 98 D C 1.694 177.892 176.300 -0.169 0.000 0.981 98 D CA 1.091 55.023 54.000 -0.112 0.000 0.834 98 D CB -0.226 40.519 40.800 -0.092 0.000 0.992 98 D HN 0.179 nan 8.370 nan 0.000 0.457 99 L N 0.812 121.940 121.223 -0.157 0.000 2.079 99 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 99 L C 2.473 179.233 176.870 -0.182 0.000 1.081 99 L CA 1.596 56.321 54.840 -0.191 0.000 0.752 99 L CB -1.086 40.911 42.059 -0.102 0.000 0.896 99 L HN 0.129 nan 8.230 nan 0.000 0.433 100 A N -0.983 121.736 122.820 -0.168 0.000 1.986 100 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 100 A C 2.262 179.709 177.584 -0.229 0.000 1.171 100 A CA 1.620 53.529 52.037 -0.214 0.000 0.640 100 A CB -0.355 18.527 19.000 -0.196 0.000 0.811 100 A HN 0.405 nan 8.150 nan 0.000 0.451 101 E N -0.015 120.067 120.200 -0.196 0.000 2.152 101 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 101 E C 1.839 178.305 176.600 -0.223 0.000 0.983 101 E CA 0.817 57.102 56.400 -0.191 0.000 0.818 101 E CB -0.162 29.442 29.700 -0.159 0.000 0.758 101 E HN 0.527 nan 8.360 nan 0.000 0.467 102 K N 0.573 120.839 120.400 -0.223 0.000 2.103 102 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 102 K C 2.093 178.638 176.600 -0.091 0.000 1.052 102 K CA 0.438 56.617 56.287 -0.181 0.000 0.945 102 K CB -0.089 32.260 32.500 -0.253 0.000 0.722 102 K HN 0.132 nan 8.250 nan 0.000 0.443 103 I N 1.642 122.162 120.570 -0.083 0.000 2.286 103 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 103 I C 2.376 178.513 176.117 0.034 0.000 1.104 103 I CA 1.074 62.376 61.300 0.003 0.000 1.397 103 I CB -0.824 37.117 38.000 -0.097 0.000 1.072 103 I HN 0.199 nan 8.210 nan 0.000 0.417 104 K N 1.076 121.408 120.400 -0.115 0.000 2.147 104 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 104 K C 2.028 178.609 176.600 -0.030 0.000 1.049 104 K CA 1.543 57.820 56.287 -0.017 0.000 0.936 104 K CB 0.123 32.538 32.500 -0.141 0.000 0.722 104 K HN 0.273 nan 8.250 nan 0.000 0.446 105 A N -0.504 122.175 122.820 -0.235 0.000 1.984 105 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 105 A C 0.948 178.265 177.584 -0.446 0.000 1.173 105 A CA 0.587 52.352 52.037 -0.453 0.000 0.673 105 A CB -0.076 18.428 19.000 -0.826 0.000 0.830 105 A HN 0.369 nan 8.150 nan 0.000 0.453 106 Y N -2.032 118.312 120.300 0.073 0.000 2.453 106 Y HA 0.586 5.136 4.550 0.000 0.000 0.247 106 Y C 1.045 176.995 175.900 0.084 0.000 1.124 106 Y CA -0.437 57.707 58.100 0.072 0.000 1.243 106 Y CB 0.381 38.888 38.460 0.078 0.000 1.213 106 Y HN 0.227 nan 8.280 nan 0.000 0.523 107 A N -0.070 122.884 122.820 0.224 0.000 3.234 107 A HA 0.349 4.669 4.320 -0.000 0.000 0.247 107 A C 0.868 178.572 177.584 0.199 0.000 0.938 107 A CA -0.500 51.657 52.037 0.199 0.000 1.039 107 A CB -0.017 19.113 19.000 0.216 0.000 1.197 107 A HN 0.207 nan 8.150 nan 0.000 0.498 108 K N -0.234 120.207 120.400 0.067 0.000 2.211 108 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 108 K C 0.468 176.781 176.600 -0.478 0.000 1.050 108 K CA 1.599 57.744 56.287 -0.237 0.000 0.945 108 K CB 0.108 32.529 32.500 -0.132 0.000 0.732 108 K HN 0.470 nan 8.250 nan 0.000 0.451 109 D N 0.372 120.645 120.400 -0.212 0.000 2.323 109 D HA 0.049 4.689 4.640 -0.000 0.000 0.209 109 D C 0.188 176.404 176.300 -0.139 0.000 0.973 109 D CA 0.176 54.068 54.000 -0.179 0.000 0.874 109 D CB 0.262 41.010 40.800 -0.085 0.000 0.930 109 D HN 0.198 nan 8.370 nan 0.000 0.521 110 A N 0.115 122.888 122.820 -0.078 0.000 2.313 110 A HA 0.472 4.792 4.320 -0.000 0.000 0.261 110 A C -0.113 177.490 177.584 0.032 0.000 1.090 110 A CA -0.324 51.715 52.037 0.005 0.000 0.807 110 A CB 0.348 19.394 19.000 0.076 0.000 1.055 110 A HN 0.117 nan 8.150 nan 0.000 0.492 111 I N 1.111 121.710 120.570 0.048 0.000 2.304 111 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 111 I C 0.141 176.315 176.117 0.097 0.000 1.018 111 I CA -0.314 61.023 61.300 0.061 0.000 1.260 111 I CB 1.429 39.440 38.000 0.018 0.000 1.390 111 I HN 0.471 nan 8.210 nan 0.000 0.475 112 V N 6.055 126.055 119.914 0.143 0.000 2.481 112 V HA 0.647 4.767 4.120 -0.000 0.000 0.286 112 V C -0.331 175.805 176.094 0.070 0.000 1.042 112 V CA -0.401 61.964 62.300 0.109 0.000 0.928 112 V CB 1.691 33.580 31.823 0.110 0.000 0.986 112 V HN 0.380 nan 8.190 nan 0.000 0.462 113 V N 6.414 126.364 119.914 0.061 0.000 2.407 113 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 113 V C -0.094 176.049 176.094 0.082 0.000 1.018 113 V CA -0.520 61.821 62.300 0.068 0.000 0.842 113 V CB 1.175 33.044 31.823 0.075 0.000 0.996 113 V HN 0.789 nan 8.190 nan 0.000 0.426 114 I N 4.268 124.897 120.570 0.099 0.000 2.440 114 I HA 0.395 4.565 4.170 -0.000 0.000 0.294 114 I C 1.333 177.532 176.117 0.137 0.000 0.995 114 I CA -0.036 61.322 61.300 0.096 0.000 1.306 114 I CB 1.522 39.574 38.000 0.088 0.000 1.407 114 I HN 0.797 nan 8.210 nan 0.000 0.501 115 T N -0.715 113.902 114.554 0.105 0.000 2.964 115 T HA 0.056 4.406 4.350 -0.000 0.000 0.249 115 T C 0.800 175.573 174.700 0.121 0.000 1.000 115 T CA -0.052 62.122 62.100 0.123 0.000 0.992 115 T CB -0.264 68.618 68.868 0.024 0.000 1.087 115 T HN 0.512 nan 8.240 nan 0.000 0.489 116 T N 4.292 118.898 114.554 0.088 0.000 2.923 116 T HA 0.099 4.449 4.350 -0.000 0.000 0.304 116 T C -0.113 174.646 174.700 0.099 0.000 1.044 116 T CA 0.140 62.287 62.100 0.078 0.000 1.141 116 T CB 0.041 68.944 68.868 0.058 0.000 1.023 116 T HN 0.325 nan 8.240 nan 0.000 0.533 117 N N 3.217 121.971 118.700 0.090 0.000 2.417 117 N HA 0.337 5.077 4.740 -0.000 0.000 0.300 117 N C -2.778 172.767 175.510 0.057 0.000 1.102 117 N CA -1.915 51.191 53.050 0.093 0.000 0.886 117 N CB 1.576 40.119 38.487 0.093 0.000 1.203 117 N HN 0.259 nan 8.380 nan 0.000 0.496 118 P HA 0.060 nan 4.420 nan 0.000 0.269 118 P C 1.130 178.483 177.300 0.089 0.000 1.252 118 P CA -0.202 62.934 63.100 0.060 0.000 0.780 118 P CB 0.625 32.339 31.700 0.025 0.000 0.829 119 V N 3.169 123.166 119.914 0.138 0.000 2.250 119 V HA -0.336 3.784 4.120 -0.000 0.000 0.253 119 V C 1.826 177.982 176.094 0.104 0.000 1.065 119 V CA 2.103 64.481 62.300 0.130 0.000 1.039 119 V CB -0.887 31.020 31.823 0.139 0.000 0.647 119 V HN 0.537 nan 8.190 nan 0.000 0.446 120 D N 0.579 121.031 120.400 0.088 0.000 2.092 120 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 120 D C 2.254 178.608 176.300 0.090 0.000 0.994 120 D CA 1.947 55.987 54.000 0.068 0.000 0.828 120 D CB -0.282 40.530 40.800 0.020 0.000 0.963 120 D HN 0.513 nan 8.370 nan 0.000 0.450 121 A N 1.230 124.085 122.820 0.059 0.000 1.902 121 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 121 A C 2.229 179.890 177.584 0.128 0.000 1.181 121 A CA 1.361 53.434 52.037 0.059 0.000 0.623 121 A CB -0.364 18.643 19.000 0.012 0.000 0.818 121 A HN 0.077 nan 8.150 nan 0.000 0.443 122 M N -0.264 119.400 119.600 0.107 0.000 2.117 122 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 122 M C 2.128 178.507 176.300 0.130 0.000 1.065 122 M CA 1.966 57.329 55.300 0.105 0.000 1.114 122 M CB -2.078 30.572 32.600 0.084 0.000 1.361 122 M HN 0.414 nan 8.290 nan 0.000 0.408 123 T N -0.422 114.218 114.554 0.144 0.000 2.833 123 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 123 T C 1.683 176.513 174.700 0.217 0.000 1.054 123 T CA 1.183 63.374 62.100 0.152 0.000 1.135 123 T CB -0.410 68.541 68.868 0.138 0.000 0.869 123 T HN 0.339 nan 8.240 nan 0.000 0.466 124 Y N 1.514 121.891 120.300 0.129 0.000 2.153 124 Y HA -0.099 4.451 4.550 -0.000 0.000 0.289 124 Y C 2.343 178.338 175.900 0.158 0.000 1.127 124 Y CA 0.789 59.003 58.100 0.190 0.000 1.131 124 Y CB -0.475 38.078 38.460 0.155 0.000 0.995 124 Y HN -0.052 nan 8.280 nan 0.000 0.505 125 V N 0.242 120.340 119.914 0.308 0.000 2.332 125 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 125 V C 2.354 178.468 176.094 0.034 0.000 1.055 125 V CA 2.203 64.602 62.300 0.164 0.000 1.038 125 V CB -0.756 31.139 31.823 0.120 0.000 0.651 125 V HN 0.506 nan 8.190 nan 0.000 0.450 126 M N -0.720 118.899 119.600 0.031 0.000 2.229 126 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 126 M C 1.960 178.199 176.300 -0.103 0.000 1.063 126 M CA 1.783 57.053 55.300 -0.050 0.000 1.114 126 M CB -0.762 31.826 32.600 -0.020 0.000 1.387 126 M HN 0.467 nan 8.290 nan 0.000 0.420 127 Y N 0.650 120.846 120.300 -0.173 0.000 2.109 127 Y HA -0.178 4.372 4.550 -0.000 0.000 0.285 127 Y C 1.994 177.718 175.900 -0.292 0.000 1.131 127 Y CA 1.867 59.818 58.100 -0.250 0.000 1.121 127 Y CB -0.340 37.924 38.460 -0.327 0.000 0.987 127 Y HN 0.067 nan 8.280 nan 0.000 0.495 128 K N 0.644 120.838 120.400 -0.343 0.000 2.044 128 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 128 K C 1.917 178.344 176.600 -0.287 0.000 1.049 128 K CA 1.671 57.743 56.287 -0.357 0.000 0.927 128 K CB -0.331 32.054 32.500 -0.192 0.000 0.713 128 K HN 0.364 nan 8.250 nan 0.000 0.443 129 K N 0.149 120.419 120.400 -0.217 0.000 2.116 129 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 129 K C 2.207 178.653 176.600 -0.256 0.000 1.052 129 K CA 1.567 57.738 56.287 -0.194 0.000 0.952 129 K CB -0.318 32.096 32.500 -0.144 0.000 0.729 129 K HN 0.404 nan 8.250 nan 0.000 0.446 130 T N -2.538 111.802 114.554 -0.356 0.000 2.896 130 T HA 0.048 4.398 4.350 -0.000 0.000 0.263 130 T C 1.649 176.168 174.700 -0.302 0.000 1.050 130 T CA 1.225 63.025 62.100 -0.500 0.000 1.140 130 T CB -0.157 68.104 68.868 -1.012 0.000 0.877 130 T HN 0.338 nan 8.240 nan 0.000 0.457 131 G N 0.902 109.512 108.800 -0.317 0.000 2.179 131 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 131 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 131 G C -0.007 174.861 174.900 -0.054 0.000 0.977 131 G CA -0.013 44.949 45.100 -0.230 0.000 0.641 131 G HN 0.489 nan 8.290 nan 0.000 0.533 132 F N 2.390 122.185 119.950 -0.259 0.000 2.539 132 F HA 0.367 4.894 4.527 -0.000 0.000 0.340 132 F C -0.744 174.984 175.800 -0.121 0.000 1.185 132 F CA -1.957 55.954 58.000 -0.148 0.000 1.333 132 F CB -0.118 38.834 39.000 -0.079 0.000 1.152 132 F HN -0.019 nan 8.300 nan 0.000 0.602 133 P HA 0.088 nan 4.420 nan 0.000 0.275 133 P C 0.723 178.155 177.300 0.221 0.000 1.228 133 P CA -0.415 62.755 63.100 0.118 0.000 0.786 133 P CB 0.664 32.385 31.700 0.036 0.000 0.927 134 R N 2.268 122.944 120.500 0.292 0.000 2.198 134 R HA -0.227 4.113 4.340 -0.000 0.000 0.258 134 R C 0.701 177.075 176.300 0.123 0.000 1.173 134 R CA 2.049 58.279 56.100 0.217 0.000 0.991 134 R CB -0.145 30.229 30.300 0.124 0.000 0.879 134 R HN 0.450 nan 8.270 nan 0.000 0.460 135 E N -0.633 119.625 120.200 0.096 0.000 2.478 135 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 135 E C 1.016 177.640 176.600 0.040 0.000 1.045 135 E CA 0.457 56.888 56.400 0.052 0.000 0.868 135 E CB 0.300 30.021 29.700 0.036 0.000 0.885 135 E HN 0.276 nan 8.360 nan 0.000 0.505 136 R N -0.041 120.509 120.500 0.084 0.000 2.543 136 R HA 0.248 4.588 4.340 -0.000 0.000 0.323 136 R C -0.620 175.773 176.300 0.156 0.000 1.002 136 R CA 0.022 56.175 56.100 0.089 0.000 1.106 136 R CB 1.276 31.611 30.300 0.059 0.000 1.280 136 R HN -0.084 nan 8.270 nan 0.000 0.549 137 V N 2.445 122.447 119.914 0.147 0.000 2.276 137 V HA 0.307 4.427 4.120 -0.000 0.000 0.268 137 V C -0.616 175.518 176.094 0.067 0.000 1.032 137 V CA -0.609 61.774 62.300 0.139 0.000 0.810 137 V CB 1.023 32.970 31.823 0.206 0.000 1.060 137 V HN 0.092 nan 8.190 nan 0.000 0.446 138 I N 3.347 123.925 120.570 0.014 0.000 2.331 138 I HA 0.593 4.763 4.170 -0.000 0.000 0.292 138 I C 1.032 177.172 176.117 0.038 0.000 0.998 138 I CA 0.296 61.563 61.300 -0.056 0.000 1.267 138 I CB 1.576 39.413 38.000 -0.270 0.000 1.386 138 I HN 0.529 nan 8.210 nan 0.000 0.476 139 G N 5.575 114.426 108.800 0.086 0.000 2.322 139 G HA2 0.396 4.356 3.960 -0.000 0.000 0.309 139 G HA3 0.396 4.356 3.960 -0.000 0.000 0.309 139 G C -0.914 174.106 174.900 0.199 0.000 1.121 139 G CA -0.408 44.773 45.100 0.135 0.000 0.886 139 G HN 0.397 nan 8.290 nan 0.000 0.447 140 F N 3.515 123.519 119.950 0.089 0.000 2.467 140 F HA 0.425 4.952 4.527 0.000 0.000 0.362 140 F C 1.206 176.908 175.800 -0.164 0.000 1.090 140 F CA 0.707 58.740 58.000 0.054 0.000 1.202 140 F CB 1.391 40.405 39.000 0.024 0.000 1.113 140 F HN 0.531 nan 8.300 nan 0.000 0.541 141 S N 2.243 117.310 115.700 -1.055 0.000 3.897 141 S HA 0.129 4.599 4.470 -0.000 0.000 0.214 141 S C 1.665 175.713 174.600 -0.920 0.000 1.102 141 S CA 0.180 57.708 58.200 -1.120 0.000 1.116 141 S CB -0.783 62.022 63.200 -0.658 0.000 1.288 141 S HN 0.683 nan 8.310 nan 0.000 0.458 142 G N 2.513 110.897 108.800 -0.693 0.000 2.459 142 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.217 142 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.217 142 G C 1.259 175.872 174.900 -0.479 0.000 1.183 142 G CA 1.278 46.088 45.100 -0.483 0.000 0.776 142 G HN 0.467 nan 8.290 nan 0.000 0.552 143 I N 0.229 120.395 120.570 -0.674 0.000 2.236 143 I HA -0.190 3.980 4.170 -0.000 0.000 0.249 143 I C 2.505 178.464 176.117 -0.264 0.000 1.102 143 I CA 0.840 61.853 61.300 -0.479 0.000 1.365 143 I CB -0.201 37.486 38.000 -0.522 0.000 1.051 143 I HN 0.199 nan 8.210 nan 0.000 0.420 144 L N -0.033 120.999 121.223 -0.318 0.000 2.095 144 L HA -0.136 4.204 4.340 -0.000 0.000 0.204 144 L C 2.010 178.854 176.870 -0.044 0.000 1.080 144 L CA 1.856 56.658 54.840 -0.063 0.000 0.759 144 L CB -0.842 41.267 42.059 0.083 0.000 0.914 144 L HN 0.192 nan 8.230 nan 0.000 0.439 145 D N -1.006 119.352 120.400 -0.070 0.000 2.097 145 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 145 D C 2.232 178.521 176.300 -0.019 0.000 0.989 145 D CA 1.595 55.593 54.000 -0.003 0.000 0.827 145 D CB -0.030 40.763 40.800 -0.011 0.000 0.966 145 D HN 0.404 nan 8.370 nan 0.000 0.456 146 S N 0.229 115.891 115.700 -0.063 0.000 2.368 146 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 146 S C 2.066 176.650 174.600 -0.025 0.000 1.030 146 S CA 1.538 59.715 58.200 -0.038 0.000 0.999 146 S CB -0.115 63.056 63.200 -0.049 0.000 0.844 146 S HN 0.262 nan 8.310 nan 0.000 0.459 147 A N 1.500 124.284 122.820 -0.060 0.000 1.902 147 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 147 A C 2.245 179.768 177.584 -0.102 0.000 1.181 147 A CA 1.511 53.486 52.037 -0.104 0.000 0.623 147 A CB -0.605 18.311 19.000 -0.140 0.000 0.818 147 A HN 0.605 nan 8.150 nan 0.000 0.443 148 R N -1.437 119.024 120.500 -0.066 0.000 2.070 148 R HA -0.096 4.244 4.340 -0.000 0.000 0.233 148 R C 2.407 178.740 176.300 0.056 0.000 1.137 148 R CA 1.742 57.804 56.100 -0.063 0.000 0.945 148 R CB -0.428 29.899 30.300 0.044 0.000 0.845 148 R HN 0.674 nan 8.270 nan 0.000 0.430 149 M N 0.505 120.181 119.600 0.127 0.000 2.082 149 M HA -0.208 4.272 4.480 -0.000 0.000 0.258 149 M C 2.213 178.596 176.300 0.138 0.000 1.069 149 M CA 2.224 57.631 55.300 0.178 0.000 1.102 149 M CB -0.151 32.515 32.600 0.111 0.000 1.336 149 M HN 0.236 nan 8.290 nan 0.000 0.404 150 A N -0.686 122.185 122.820 0.085 0.000 1.940 150 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 150 A C 1.998 179.658 177.584 0.126 0.000 1.176 150 A CA 1.858 53.956 52.037 0.102 0.000 0.631 150 A CB -1.395 17.661 19.000 0.094 0.000 0.814 150 A HN 0.805 nan 8.150 nan 0.000 0.446 151 Y N -0.999 119.243 120.300 -0.097 0.000 2.114 151 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 151 Y C 2.201 178.036 175.900 -0.109 0.000 1.143 151 Y CA 2.162 60.174 58.100 -0.146 0.000 1.135 151 Y CB -0.443 37.763 38.460 -0.423 0.000 0.980 151 Y HN 0.348 nan 8.280 nan 0.000 0.499 152 Y N 0.159 120.513 120.300 0.091 0.000 2.224 152 Y HA -0.225 4.325 4.550 -0.000 0.000 0.289 152 Y C 2.436 178.304 175.900 -0.053 0.000 1.146 152 Y CA 1.524 59.614 58.100 -0.018 0.000 1.182 152 Y CB -0.782 37.732 38.460 0.091 0.000 0.983 152 Y HN 0.166 nan 8.280 nan 0.000 0.524 153 I N -0.511 120.139 120.570 0.132 0.000 2.226 153 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 153 I C 2.501 178.635 176.117 0.028 0.000 1.100 153 I CA 1.864 63.212 61.300 0.080 0.000 1.374 153 I CB -0.570 37.479 38.000 0.081 0.000 1.057 153 I HN 0.248 nan 8.210 nan 0.000 0.413 154 S N -0.068 115.634 115.700 0.004 0.000 2.428 154 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 154 S C 1.939 176.487 174.600 -0.085 0.000 1.014 154 S CA 0.568 58.753 58.200 -0.026 0.000 0.957 154 S CB -0.210 62.998 63.200 0.013 0.000 0.784 154 S HN 0.385 nan 8.310 nan 0.000 0.499 155 Q N 1.290 120.995 119.800 -0.158 0.000 2.167 155 Q HA 0.047 4.387 4.340 -0.000 0.000 0.202 155 Q C 2.048 178.014 176.000 -0.058 0.000 0.970 155 Q CA 1.324 57.033 55.803 -0.157 0.000 0.855 155 Q CB -0.254 28.343 28.738 -0.234 0.000 0.911 155 Q HN 0.773 nan 8.270 nan 0.000 0.438 156 K N 0.157 120.542 120.400 -0.025 0.000 2.186 156 K HA 0.050 4.370 4.320 -0.000 0.000 0.202 156 K C 1.727 178.324 176.600 -0.005 0.000 1.052 156 K CA 0.338 56.624 56.287 -0.002 0.000 0.965 156 K CB 0.239 32.750 32.500 0.018 0.000 0.746 156 K HN 0.092 nan 8.250 nan 0.000 0.457 157 L N 0.078 121.297 121.223 -0.007 0.000 2.592 157 L HA 0.223 4.563 4.340 -0.000 0.000 0.227 157 L C 0.723 177.583 176.870 -0.016 0.000 1.127 157 L CA 0.331 55.168 54.840 -0.005 0.000 0.884 157 L CB 0.248 42.309 42.059 0.004 0.000 1.065 157 L HN 0.498 nan 8.230 nan 0.000 0.457 158 G N 1.657 110.439 108.800 -0.029 0.000 2.273 158 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.280 158 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.280 158 G C 0.058 174.931 174.900 -0.046 0.000 1.047 158 G CA 0.516 45.593 45.100 -0.038 0.000 0.869 158 G HN 0.322 nan 8.290 nan 0.000 0.502 159 V N -3.514 116.366 119.914 -0.055 0.000 3.102 159 V HA 0.926 5.046 4.120 -0.000 0.000 0.312 159 V C 0.610 176.634 176.094 -0.116 0.000 1.135 159 V CA -0.285 61.975 62.300 -0.067 0.000 1.022 159 V CB 1.626 33.427 31.823 -0.037 0.000 1.056 159 V HN 1.241 nan 8.190 nan 0.000 0.436 160 S N 0.874 116.477 115.700 -0.160 0.000 2.562 160 S HA 0.290 4.760 4.470 -0.000 0.000 0.281 160 S C 0.733 175.203 174.600 -0.216 0.000 1.333 160 S CA 0.080 58.089 58.200 -0.319 0.000 1.052 160 S CB 0.192 63.209 63.200 -0.305 0.000 0.884 160 S HN 1.019 nan 8.310 nan 0.000 0.506 161 F N 3.282 123.233 119.950 0.002 0.000 2.546 161 F HA 0.228 4.755 4.527 -0.000 0.000 0.298 161 F C 1.776 177.591 175.800 0.025 0.000 1.120 161 F CA 0.174 58.181 58.000 0.012 0.000 1.456 161 F CB -0.751 38.270 39.000 0.035 0.000 1.088 161 F HN 0.486 nan 8.300 nan 0.000 0.572 162 K N 0.649 121.165 120.400 0.192 0.000 2.097 162 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 162 K C 1.874 178.535 176.600 0.102 0.000 1.049 162 K CA 1.330 57.725 56.287 0.180 0.000 0.933 162 K CB -0.640 31.900 32.500 0.066 0.000 0.717 162 K HN 0.271 nan 8.250 nan 0.000 0.442 163 S N 0.913 116.642 115.700 0.048 0.000 2.607 163 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 163 S C 0.602 175.236 174.600 0.055 0.000 0.969 163 S CA 0.028 58.250 58.200 0.036 0.000 0.927 163 S CB 0.116 63.318 63.200 0.003 0.000 0.772 163 S HN -0.034 nan 8.310 nan 0.000 0.533 164 V N 2.859 122.824 119.914 0.085 0.000 2.481 164 V HA 0.292 4.412 4.120 -0.000 0.000 0.286 164 V C 0.171 176.312 176.094 0.079 0.000 1.042 164 V CA -0.822 61.528 62.300 0.083 0.000 0.928 164 V CB 1.495 33.382 31.823 0.106 0.000 0.986 164 V HN 0.291 nan 8.190 nan 0.000 0.462 165 N N 3.090 121.825 118.700 0.059 0.000 2.626 165 N HA 0.566 5.306 4.740 -0.000 0.000 0.242 165 N C -0.623 174.913 175.510 0.043 0.000 1.005 165 N CA -0.336 52.744 53.050 0.049 0.000 0.905 165 N CB 1.140 39.649 38.487 0.037 0.000 1.128 165 N HN 0.827 nan 8.380 nan 0.000 0.512 166 A N 3.974 126.819 122.820 0.042 0.000 2.288 166 A HA 0.544 4.864 4.320 -0.000 0.000 0.320 166 A C -0.546 177.043 177.584 0.008 0.000 1.217 166 A CA -0.510 51.545 52.037 0.031 0.000 0.840 166 A CB 0.459 19.483 19.000 0.040 0.000 1.179 166 A HN 0.594 nan 8.150 nan 0.000 0.504 167 I N 2.760 123.328 120.570 -0.003 0.000 2.359 167 I HA 0.491 4.661 4.170 -0.000 0.000 0.294 167 I C 0.083 176.151 176.117 -0.081 0.000 0.987 167 I CA -0.199 61.081 61.300 -0.032 0.000 1.225 167 I CB 1.869 39.858 38.000 -0.018 0.000 1.366 167 I HN 0.530 nan 8.210 nan 0.000 0.466 168 V N 5.243 125.081 119.914 -0.127 0.000 2.925 168 V HA 0.788 4.908 4.120 -0.000 0.000 0.311 168 V C -0.862 175.053 176.094 -0.298 0.000 1.104 168 V CA -0.660 61.508 62.300 -0.220 0.000 0.954 168 V CB 1.994 33.728 31.823 -0.149 0.000 1.022 168 V HN 0.603 nan 8.190 nan 0.000 0.427 169 L N 1.954 122.852 121.223 -0.540 0.000 2.357 169 L HA 0.959 5.299 4.340 -0.000 0.000 0.244 169 L C 1.048 177.679 176.870 -0.398 0.000 1.115 169 L CA -0.066 54.495 54.840 -0.464 0.000 0.919 169 L CB 1.969 43.715 42.059 -0.523 0.000 1.532 169 L HN 1.266 nan 8.230 nan 0.000 0.416 170 G N 0.805 109.551 108.800 -0.089 0.000 3.298 170 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.260 170 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.260 170 G C -0.648 174.137 174.900 -0.191 0.000 1.681 170 G CA 0.262 45.290 45.100 -0.120 0.000 1.094 170 G HN 0.830 nan 8.290 nan 0.000 0.575 171 M N -1.813 117.729 119.600 -0.097 0.000 2.644 171 M HA 0.685 5.165 4.480 -0.000 0.000 0.273 171 M C -0.586 175.729 176.300 0.025 0.000 1.253 171 M CA -0.791 54.472 55.300 -0.062 0.000 0.852 171 M CB 1.707 34.250 32.600 -0.096 0.000 1.708 171 M HN 0.523 nan 8.290 nan 0.000 0.471 172 H N 0.587 119.613 119.070 -0.074 0.000 3.045 172 H HA 0.568 5.124 4.556 -0.000 0.000 0.254 172 H C -0.287 175.018 175.328 -0.037 0.000 1.747 172 H CA 0.789 56.803 56.048 -0.057 0.000 1.444 172 H CB -0.257 29.476 29.762 -0.048 0.000 1.778 172 H HN 0.930 nan 8.280 nan 0.000 0.544 173 G N 1.952 110.691 108.800 -0.102 0.000 2.565 173 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.142 173 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.142 173 G C 0.361 175.213 174.900 -0.079 0.000 1.181 173 G CA -0.095 44.926 45.100 -0.131 0.000 1.066 173 G HN 0.460 nan 8.290 nan 0.000 0.530 174 Q N -0.253 119.511 119.800 -0.061 0.000 2.167 174 Q HA 0.133 4.473 4.340 -0.000 0.000 0.202 174 Q C 1.132 177.120 176.000 -0.021 0.000 0.970 174 Q CA 1.357 57.135 55.803 -0.041 0.000 0.855 174 Q CB -0.083 28.630 28.738 -0.042 0.000 0.911 174 Q HN 0.208 nan 8.270 nan 0.000 0.438 175 K N 0.278 120.667 120.400 -0.019 0.000 2.493 175 K HA 0.257 4.577 4.320 -0.000 0.000 0.207 175 K C -0.128 176.518 176.600 0.077 0.000 1.033 175 K CA -0.113 56.179 56.287 0.008 0.000 1.161 175 K CB 0.611 33.090 32.500 -0.035 0.000 0.873 175 K HN 0.238 nan 8.250 nan 0.000 0.491 176 M N 2.212 121.847 119.600 0.058 0.000 2.227 176 M HA 0.178 4.658 4.480 -0.000 0.000 0.349 176 M C -0.984 175.400 176.300 0.141 0.000 1.443 176 M CA -0.409 54.929 55.300 0.063 0.000 1.110 176 M CB -0.361 32.249 32.600 0.016 0.000 1.773 176 M HN 0.197 nan 8.290 nan 0.000 0.463 177 F N 7.008 126.954 119.950 -0.006 0.000 2.532 177 F HA 0.920 5.447 4.527 -0.000 0.000 0.321 177 F C -2.867 172.952 175.800 0.032 0.000 1.089 177 F CA -2.199 55.810 58.000 0.014 0.000 0.926 177 F CB 1.256 40.268 39.000 0.020 0.000 1.168 177 F HN 0.384 nan 8.300 nan 0.000 0.459 178 P HA 0.291 nan 4.420 nan 0.000 0.285 178 P C -1.054 176.275 177.300 0.048 0.000 1.269 178 P CA -0.581 62.489 63.100 -0.050 0.000 0.844 178 P CB 2.650 34.365 31.700 0.026 0.000 1.094 179 V N 3.955 123.874 119.914 0.008 0.000 2.204 179 V HA 0.137 4.257 4.120 -0.000 0.000 0.264 179 V C -1.475 174.661 176.094 0.070 0.000 1.106 179 V CA -1.486 60.866 62.300 0.086 0.000 0.947 179 V CB 0.370 32.234 31.823 0.070 0.000 1.164 179 V HN 0.455 nan 8.190 nan 0.000 0.461 180 P HA -0.242 nan 4.420 nan 0.000 0.218 180 P C 1.802 179.138 177.300 0.060 0.000 1.154 180 P CA 1.385 64.523 63.100 0.064 0.000 0.872 180 P CB 0.140 31.880 31.700 0.067 0.000 0.790 181 R N -0.269 120.271 120.500 0.066 0.000 2.185 181 R HA -0.137 4.203 4.340 -0.000 0.000 0.247 181 R C 1.590 177.920 176.300 0.049 0.000 1.159 181 R CA 1.328 57.463 56.100 0.059 0.000 0.988 181 R CB -0.592 29.747 30.300 0.064 0.000 0.871 181 R HN 0.236 nan 8.270 nan 0.000 0.458 182 L N -0.332 120.920 121.223 0.048 0.000 2.664 182 L HA 0.228 4.568 4.340 -0.000 0.000 0.233 182 L C 0.241 177.130 176.870 0.032 0.000 1.113 182 L CA -0.368 54.495 54.840 0.037 0.000 0.896 182 L CB 0.811 42.892 42.059 0.035 0.000 1.163 182 L HN -0.019 nan 8.230 nan 0.000 0.497 183 S N 0.072 115.794 115.700 0.037 0.000 2.632 183 S HA 0.611 5.081 4.470 -0.000 0.000 0.271 183 S C 0.169 174.793 174.600 0.039 0.000 1.260 183 S CA -0.495 57.727 58.200 0.036 0.000 1.010 183 S CB 1.622 64.846 63.200 0.040 0.000 0.965 183 S HN 0.355 nan 8.310 nan 0.000 0.534 184 S N -0.454 115.269 115.700 0.039 0.000 2.615 184 S HA 0.679 5.149 4.470 -0.000 0.000 0.269 184 S C -1.623 173.001 174.600 0.041 0.000 1.161 184 S CA -0.861 57.362 58.200 0.038 0.000 0.817 184 S CB 1.099 64.317 63.200 0.029 0.000 1.131 184 S HN 0.432 nan 8.310 nan 0.000 0.467 185 V N 1.240 121.177 119.914 0.038 0.000 2.462 185 V HA 0.692 4.812 4.120 -0.000 0.000 0.288 185 V C 1.003 177.113 176.094 0.026 0.000 1.020 185 V CA 0.097 62.418 62.300 0.036 0.000 0.857 185 V CB 0.330 32.176 31.823 0.038 0.000 1.013 185 V HN 2.029 nan 8.190 nan 0.000 0.431 186 G N 3.221 112.034 108.800 0.022 0.000 2.168 186 G HA2 0.020 3.980 3.960 -0.000 0.000 0.257 186 G HA3 0.020 3.980 3.960 -0.000 0.000 0.257 186 G C 1.216 176.121 174.900 0.009 0.000 0.997 186 G CA 1.011 46.119 45.100 0.013 0.000 0.708 186 G HN 2.309 nan 8.290 nan 0.000 0.520 187 G N -3.022 105.785 108.800 0.011 0.000 2.232 187 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.226 187 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.226 187 G C 0.414 175.313 174.900 -0.001 0.000 0.996 187 G CA 0.331 45.433 45.100 0.003 0.000 0.626 187 G HN 1.595 nan 8.290 nan 0.000 0.509 188 V N 2.998 122.915 119.914 0.005 0.000 2.461 188 V HA 0.419 4.539 4.120 -0.000 0.000 0.275 188 V C -1.525 174.587 176.094 0.029 0.000 1.047 188 V CA -1.327 60.976 62.300 0.005 0.000 0.955 188 V CB 1.302 33.138 31.823 0.022 0.000 0.988 188 V HN 0.114 nan 8.190 nan 0.000 0.471 189 P HA 0.001 nan 4.420 nan 0.000 0.264 189 P C 0.960 178.306 177.300 0.076 0.000 1.183 189 P CA 0.114 63.244 63.100 0.050 0.000 0.763 189 P CB 0.506 32.237 31.700 0.051 0.000 0.807 190 L N 3.032 124.294 121.223 0.065 0.000 2.549 190 L HA -0.149 4.191 4.340 -0.000 0.000 0.230 190 L C 1.070 177.979 176.870 0.066 0.000 1.162 190 L CA 1.735 56.613 54.840 0.063 0.000 0.834 190 L CB -0.168 41.924 42.059 0.055 0.000 0.947 190 L HN 0.494 nan 8.230 nan 0.000 0.452 191 E N -2.257 117.990 120.200 0.078 0.000 2.476 191 E HA -0.079 4.271 4.350 -0.000 0.000 0.199 191 E C 1.221 177.861 176.600 0.067 0.000 1.021 191 E CA -0.113 56.326 56.400 0.064 0.000 0.907 191 E CB 0.281 30.016 29.700 0.059 0.000 0.974 191 E HN 0.448 nan 8.360 nan 0.000 0.489 192 H N 0.405 119.485 119.070 0.016 0.000 2.592 192 H HA 0.195 4.751 4.556 -0.000 0.000 0.265 192 H C 1.588 176.923 175.328 0.012 0.000 0.955 192 H CA 0.346 56.402 56.048 0.013 0.000 1.175 192 H CB 0.608 30.378 29.762 0.012 0.000 1.433 192 H HN 0.164 nan 8.280 nan 0.000 0.537 193 L N -0.423 120.846 121.223 0.077 0.000 2.286 193 L HA 0.203 4.543 4.340 -0.000 0.000 0.203 193 L C 0.641 177.515 176.870 0.006 0.000 1.068 193 L CA 0.378 55.245 54.840 0.045 0.000 0.811 193 L CB 0.313 42.409 42.059 0.062 0.000 0.989 193 L HN 0.066 nan 8.230 nan 0.000 0.467 194 M N -1.111 118.496 119.600 0.013 0.000 2.724 194 M HA 0.329 4.809 4.480 -0.000 0.000 0.310 194 M C -0.057 176.241 176.300 -0.003 0.000 1.217 194 M CA -0.541 54.763 55.300 0.006 0.000 0.894 194 M CB 2.298 34.910 32.600 0.021 0.000 1.719 194 M HN -0.036 nan 8.290 nan 0.000 0.479 195 S N -0.214 115.484 115.700 -0.004 0.000 2.758 195 S HA 0.462 4.932 4.470 -0.000 0.000 0.292 195 S C 0.577 175.179 174.600 0.004 0.000 1.131 195 S CA -0.780 57.416 58.200 -0.006 0.000 0.997 195 S CB 1.738 64.931 63.200 -0.012 0.000 1.111 195 S HN 0.667 nan 8.310 nan 0.000 0.552 196 K N 0.772 121.174 120.400 0.004 0.000 2.001 196 K HA -0.132 4.188 4.320 -0.000 0.000 0.214 196 K C 2.134 178.738 176.600 0.007 0.000 1.050 196 K CA 1.874 58.166 56.287 0.009 0.000 0.934 196 K CB -0.532 31.972 32.500 0.007 0.000 0.718 196 K HN 0.693 nan 8.250 nan 0.000 0.443 197 E N 0.931 121.132 120.200 0.002 0.000 2.058 197 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 197 E C 1.752 178.352 176.600 0.000 0.000 0.997 197 E CA 1.664 58.064 56.400 -0.000 0.000 0.801 197 E CB -0.008 29.690 29.700 -0.004 0.000 0.746 197 E HN 0.468 nan 8.360 nan 0.000 0.450 198 E N 0.037 120.238 120.200 0.002 0.000 2.106 198 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 198 E C 2.350 178.957 176.600 0.012 0.000 0.984 198 E CA 0.855 57.258 56.400 0.004 0.000 0.806 198 E CB -0.135 29.568 29.700 0.005 0.000 0.750 198 E HN 0.344 nan 8.360 nan 0.000 0.458 199 I N 1.356 121.937 120.570 0.018 0.000 2.830 199 I HA -0.161 4.009 4.170 -0.000 0.000 0.263 199 I C 2.078 178.210 176.117 0.026 0.000 1.230 199 I CA 0.683 62.001 61.300 0.028 0.000 1.480 199 I CB -0.062 37.959 38.000 0.035 0.000 1.095 199 I HN 0.006 nan 8.210 nan 0.000 0.455 200 E N 0.767 120.975 120.200 0.015 0.000 2.299 200 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 200 E C 1.868 178.464 176.600 -0.007 0.000 0.998 200 E CA 0.628 57.033 56.400 0.009 0.000 0.851 200 E CB 0.110 29.814 29.700 0.006 0.000 0.795 200 E HN 0.563 nan 8.360 nan 0.000 0.492 201 E N 0.550 120.742 120.200 -0.014 0.000 2.046 201 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 201 E C 2.340 178.902 176.600 -0.064 0.000 0.982 201 E CA 1.459 57.836 56.400 -0.038 0.000 0.800 201 E CB -0.123 29.558 29.700 -0.032 0.000 0.756 201 E HN 0.174 nan 8.360 nan 0.000 0.449 202 V N -0.428 119.470 119.914 -0.027 0.000 2.332 202 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 202 V C 2.285 178.375 176.094 -0.008 0.000 1.055 202 V CA 1.504 63.800 62.300 -0.007 0.000 1.038 202 V CB -0.934 30.935 31.823 0.076 0.000 0.651 202 V HN 0.035 nan 8.190 nan 0.000 0.450 203 V N 0.515 120.437 119.914 0.014 0.000 2.295 203 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 203 V C 2.948 179.036 176.094 -0.010 0.000 1.049 203 V CA 2.563 64.878 62.300 0.026 0.000 1.024 203 V CB -0.999 30.847 31.823 0.039 0.000 0.648 203 V HN 0.683 nan 8.190 nan 0.000 0.447 204 S N -0.949 114.728 115.700 -0.038 0.000 2.370 204 S HA -0.219 4.251 4.470 -0.000 0.000 0.226 204 S C 2.018 176.552 174.600 -0.111 0.000 1.033 204 S CA 1.587 59.752 58.200 -0.059 0.000 1.011 204 S CB -0.257 62.908 63.200 -0.059 0.000 0.852 204 S HN 0.641 nan 8.310 nan 0.000 0.457 205 E N 0.579 120.654 120.200 -0.209 0.000 2.031 205 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 205 E C 2.305 178.741 176.600 -0.274 0.000 0.994 205 E CA 1.635 57.769 56.400 -0.444 0.000 0.800 205 E CB -1.143 27.972 29.700 -0.976 0.000 0.752 205 E HN 0.523 nan 8.360 nan 0.000 0.447 206 T N 1.874 116.390 114.554 -0.064 0.000 2.607 206 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 206 T C 2.181 176.926 174.700 0.076 0.000 1.049 206 T CA 1.755 63.957 62.100 0.171 0.000 1.162 206 T CB -0.478 68.493 68.868 0.171 0.000 0.863 206 T HN -0.026 nan 8.240 nan 0.000 0.424 207 V N 1.791 121.717 119.914 0.020 0.000 2.568 207 V HA -0.142 3.978 4.120 -0.000 0.000 0.253 207 V C 1.852 177.931 176.094 -0.025 0.000 1.072 207 V CA 1.691 63.988 62.300 -0.005 0.000 1.084 207 V CB -0.664 31.155 31.823 -0.006 0.000 0.676 207 V HN 0.449 nan 8.190 nan 0.000 0.469 208 N N -1.114 117.568 118.700 -0.030 0.000 2.220 208 N HA 0.300 5.040 4.740 -0.000 0.000 0.195 208 N C 1.655 177.157 175.510 -0.013 0.000 1.123 208 N CA 0.666 53.696 53.050 -0.035 0.000 0.874 208 N CB 0.159 38.617 38.487 -0.049 0.000 0.995 208 N HN 0.326 nan 8.380 nan 0.000 0.498 209 A N 0.679 123.517 122.820 0.030 0.000 1.881 209 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 209 A C 2.310 179.920 177.584 0.042 0.000 1.215 209 A CA 2.263 54.361 52.037 0.101 0.000 0.648 209 A CB -1.503 17.643 19.000 0.244 0.000 0.832 209 A HN 0.347 nan 8.150 nan 0.000 0.455 210 G N -1.120 107.687 108.800 0.012 0.000 2.469 210 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.220 210 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.220 210 G C 1.663 176.544 174.900 -0.032 0.000 1.136 210 G CA 1.632 46.721 45.100 -0.018 0.000 0.759 210 G HN 1.002 nan 8.290 nan 0.000 0.562 211 A N 0.246 123.046 122.820 -0.033 0.000 2.016 211 A HA 0.153 4.473 4.320 -0.000 0.000 0.217 211 A C 2.163 179.729 177.584 -0.029 0.000 1.162 211 A CA 1.843 53.860 52.037 -0.034 0.000 0.662 211 A CB -0.282 18.697 19.000 -0.034 0.000 0.812 211 A HN 0.407 nan 8.150 nan 0.000 0.450 212 K N 0.653 121.041 120.400 -0.020 0.000 2.097 212 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 212 K C 1.787 178.372 176.600 -0.026 0.000 1.050 212 K CA 1.648 57.927 56.287 -0.014 0.000 0.938 212 K CB -0.399 32.104 32.500 0.005 0.000 0.718 212 K HN 0.631 nan 8.250 nan 0.000 0.442 213 I N -1.154 119.394 120.570 -0.036 0.000 2.493 213 I HA -0.132 4.038 4.170 -0.000 0.000 0.254 213 I C 1.550 177.594 176.117 -0.122 0.000 1.160 213 I CA 1.046 62.300 61.300 -0.077 0.000 1.445 213 I CB -0.795 37.150 38.000 -0.091 0.000 1.086 213 I HN 0.002 nan 8.210 nan 0.000 0.433 214 T N 0.967 115.465 114.554 -0.092 0.000 2.770 214 T HA -0.073 4.277 4.350 -0.000 0.000 0.263 214 T C 1.845 176.507 174.700 -0.063 0.000 1.039 214 T CA 1.281 63.328 62.100 -0.087 0.000 1.142 214 T CB -0.144 68.696 68.868 -0.047 0.000 0.868 214 T HN 0.356 nan 8.240 nan 0.000 0.435 215 E N 1.300 121.474 120.200 -0.043 0.000 2.058 215 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 215 E C 2.333 178.915 176.600 -0.031 0.000 0.997 215 E CA 0.844 57.227 56.400 -0.029 0.000 0.801 215 E CB -0.487 29.201 29.700 -0.021 0.000 0.746 215 E HN 0.452 nan 8.360 nan 0.000 0.450 216 L N 0.250 121.448 121.223 -0.040 0.000 2.093 216 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 216 L C 2.523 179.362 176.870 -0.051 0.000 1.085 216 L CA 1.593 56.411 54.840 -0.036 0.000 0.755 216 L CB -0.209 41.832 42.059 -0.031 0.000 0.904 216 L HN 0.149 nan 8.230 nan 0.000 0.435 217 R N -1.271 119.168 120.500 -0.103 0.000 2.487 217 R HA 0.281 4.621 4.340 -0.000 0.000 0.272 217 R C 1.235 177.477 176.300 -0.096 0.000 0.928 217 R CA 0.659 56.683 56.100 -0.127 0.000 1.077 217 R CB 0.617 30.765 30.300 -0.254 0.000 1.265 217 R HN 0.115 nan 8.270 nan 0.000 0.537 218 G N 0.711 109.465 108.800 -0.075 0.000 2.195 218 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.246 218 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.246 218 G C -0.221 174.748 174.900 0.115 0.000 0.984 218 G CA 0.502 45.620 45.100 0.030 0.000 0.633 218 G HN 0.559 nan 8.290 nan 0.000 0.525 219 Y N -0.023 120.258 120.300 -0.031 0.000 2.588 219 Y HA 0.774 5.324 4.550 -0.000 0.000 0.343 219 Y C 0.118 175.983 175.900 -0.059 0.000 1.065 219 Y CA -1.073 57.000 58.100 -0.045 0.000 1.038 219 Y CB 0.648 39.077 38.460 -0.053 0.000 1.297 219 Y HN 0.705 nan 8.280 nan 0.000 0.467 220 S N 1.085 116.843 115.700 0.097 0.000 2.585 220 S HA 0.231 4.701 4.470 -0.000 0.000 0.273 220 S C 0.292 174.880 174.600 -0.020 0.000 1.339 220 S CA -0.249 57.953 58.200 0.004 0.000 1.028 220 S CB 1.009 64.228 63.200 0.032 0.000 0.906 220 S HN 1.080 nan 8.310 nan 0.000 0.528 221 S N 1.614 117.273 115.700 -0.067 0.000 2.715 221 S HA -0.051 4.419 4.470 -0.000 0.000 0.318 221 S C 1.102 175.655 174.600 -0.078 0.000 1.242 221 S CA 0.504 58.651 58.200 -0.089 0.000 1.044 221 S CB -0.506 62.677 63.200 -0.028 0.000 0.760 221 S HN 0.977 nan 8.310 nan 0.000 0.501 222 N N 3.622 122.204 118.700 -0.197 0.000 2.249 222 N HA -0.025 4.715 4.740 -0.000 0.000 0.239 222 N C 0.860 176.272 175.510 -0.165 0.000 1.185 222 N CA 0.257 53.193 53.050 -0.189 0.000 0.825 222 N CB -0.458 37.911 38.487 -0.197 0.000 1.372 222 N HN 0.622 nan 8.380 nan 0.000 0.472 223 Y N 1.893 122.196 120.300 0.005 0.000 2.286 223 Y HA 0.335 4.885 4.550 -0.000 0.000 0.293 223 Y C 2.769 178.636 175.900 -0.055 0.000 1.124 223 Y CA 0.891 58.975 58.100 -0.027 0.000 1.178 223 Y CB -0.980 37.462 38.460 -0.029 0.000 1.010 223 Y HN 0.186 nan 8.280 nan 0.000 0.536 224 G N 0.944 109.793 108.800 0.082 0.000 2.480 224 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 224 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 224 G C -0.534 174.364 174.900 -0.004 0.000 1.200 224 G CA 1.011 46.135 45.100 0.041 0.000 0.782 224 G HN 0.280 nan 8.290 nan 0.000 0.554 225 P HA -0.094 nan 4.420 nan 0.000 0.214 225 P C 2.307 179.308 177.300 -0.498 0.000 1.163 225 P CA 2.205 65.117 63.100 -0.313 0.000 0.889 225 P CB -0.224 31.392 31.700 -0.140 0.000 0.790 226 A N 0.129 122.817 122.820 -0.219 0.000 1.873 226 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 226 A C 2.382 179.880 177.584 -0.143 0.000 1.193 226 A CA 2.728 54.675 52.037 -0.150 0.000 0.629 226 A CB -1.770 17.220 19.000 -0.018 0.000 0.826 226 A HN 0.207 nan 8.150 nan 0.000 0.447 227 A N -0.838 121.932 122.820 -0.083 0.000 1.940 227 A HA 0.096 4.416 4.320 -0.000 0.000 0.219 227 A C 2.379 179.915 177.584 -0.079 0.000 1.176 227 A CA 2.003 54.010 52.037 -0.049 0.000 0.631 227 A CB -1.323 17.664 19.000 -0.020 0.000 0.814 227 A HN 0.841 nan 8.150 nan 0.000 0.446 228 G N -0.626 108.073 108.800 -0.168 0.000 2.448 228 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.218 228 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.218 228 G C 1.485 176.269 174.900 -0.192 0.000 1.135 228 G CA 0.822 45.871 45.100 -0.085 0.000 0.784 228 G HN 0.438 nan 8.290 nan 0.000 0.543 229 L N 0.254 121.243 121.223 -0.390 0.000 2.156 229 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 229 L C 2.911 179.751 176.870 -0.050 0.000 1.095 229 L CA 0.164 54.878 54.840 -0.210 0.000 0.770 229 L CB -0.212 41.709 42.059 -0.231 0.000 0.914 229 L HN 0.078 nan 8.230 nan 0.000 0.439 230 V N 0.179 120.081 119.914 -0.020 0.000 2.295 230 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 230 V C 2.409 178.541 176.094 0.064 0.000 1.049 230 V CA 1.659 64.009 62.300 0.083 0.000 1.024 230 V CB -0.390 31.507 31.823 0.124 0.000 0.648 230 V HN 0.337 nan 8.190 nan 0.000 0.447 231 L N -0.264 120.980 121.223 0.035 0.000 2.012 231 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 231 L C 2.667 179.567 176.870 0.050 0.000 1.073 231 L CA 2.189 57.046 54.840 0.028 0.000 0.748 231 L CB -1.115 40.892 42.059 -0.085 0.000 0.891 231 L HN 0.374 nan 8.230 nan 0.000 0.431 232 T N -0.627 113.968 114.554 0.067 0.000 2.720 232 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 232 T C 1.987 176.727 174.700 0.067 0.000 1.037 232 T CA 1.334 63.532 62.100 0.163 0.000 1.144 232 T CB -0.240 68.778 68.868 0.249 0.000 0.864 232 T HN 0.058 nan 8.240 nan 0.000 0.444 233 V N 1.283 121.189 119.914 -0.013 0.000 2.307 233 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 233 V C 2.562 178.512 176.094 -0.241 0.000 1.045 233 V CA 1.914 64.152 62.300 -0.103 0.000 1.024 233 V CB -0.519 31.240 31.823 -0.106 0.000 0.651 233 V HN 0.560 nan 8.190 nan 0.000 0.449 234 E N 0.101 120.092 120.200 -0.348 0.000 2.160 234 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 234 E C 2.165 178.687 176.600 -0.130 0.000 0.991 234 E CA 1.352 57.494 56.400 -0.430 0.000 0.810 234 E CB -0.177 29.366 29.700 -0.262 0.000 0.742 234 E HN 0.582 nan 8.360 nan 0.000 0.466 235 A N 0.844 123.669 122.820 0.008 0.000 1.930 235 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 235 A C 2.102 179.710 177.584 0.040 0.000 1.175 235 A CA 1.123 53.216 52.037 0.093 0.000 0.627 235 A CB -0.434 18.719 19.000 0.254 0.000 0.815 235 A HN 0.304 nan 8.150 nan 0.000 0.443 236 I N -0.567 120.011 120.570 0.012 0.000 2.162 236 I HA -0.210 3.960 4.170 -0.000 0.000 0.238 236 I C 2.336 178.437 176.117 -0.026 0.000 1.076 236 I CA 1.147 62.445 61.300 -0.004 0.000 1.353 236 I CB -0.298 37.696 38.000 -0.011 0.000 1.063 236 I HN 0.139 nan 8.210 nan 0.000 0.408 237 K N 1.049 121.410 120.400 -0.066 0.000 2.074 237 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 237 K C 2.081 178.662 176.600 -0.032 0.000 1.048 237 K CA 1.541 57.791 56.287 -0.061 0.000 0.926 237 K CB -0.419 32.009 32.500 -0.120 0.000 0.713 237 K HN 0.388 nan 8.250 nan 0.000 0.444 238 R N 0.640 121.122 120.500 -0.031 0.000 2.299 238 R HA -0.055 4.285 4.340 -0.000 0.000 0.197 238 R C -0.016 176.286 176.300 0.004 0.000 0.971 238 R CA 0.249 56.347 56.100 -0.003 0.000 1.030 238 R CB -0.102 30.202 30.300 0.007 0.000 0.932 238 R HN 0.170 nan 8.270 nan 0.000 0.477 239 D N 0.470 120.872 120.400 0.003 0.000 2.708 239 D HA -0.148 4.492 4.640 -0.000 0.000 0.236 239 D C 0.813 177.118 176.300 0.008 0.000 1.146 239 D CA 0.910 54.914 54.000 0.007 0.000 0.662 239 D CB -0.791 40.011 40.800 0.004 0.000 1.059 239 D HN 0.322 nan 8.370 nan 0.000 0.428 240 S N -0.056 115.651 115.700 0.012 0.000 2.507 240 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 240 S C 0.952 175.548 174.600 -0.007 0.000 0.988 240 S CA 0.803 59.007 58.200 0.006 0.000 0.944 240 S CB 0.029 63.237 63.200 0.013 0.000 0.762 240 S HN 0.360 nan 8.310 nan 0.000 0.526 241 K N 0.125 120.524 120.400 -0.001 0.000 3.096 241 K HA -0.155 4.165 4.320 -0.000 0.000 0.266 241 K C -0.294 176.282 176.600 -0.040 0.000 1.043 241 K CA 0.698 56.979 56.287 -0.010 0.000 0.758 241 K CB -2.224 30.270 32.500 -0.008 0.000 1.260 241 K HN 0.586 nan 8.250 nan 0.000 0.481 242 R N 0.009 120.471 120.500 -0.063 0.000 2.531 242 R HA 0.502 4.842 4.340 -0.000 0.000 0.273 242 R C 0.690 176.856 176.300 -0.224 0.000 1.070 242 R CA -0.456 55.529 56.100 -0.192 0.000 1.112 242 R CB 0.679 30.790 30.300 -0.317 0.000 1.049 242 R HN 0.175 nan 8.270 nan 0.000 0.508 243 I N 3.536 123.911 120.570 -0.324 0.000 2.359 243 I HA 0.260 4.430 4.170 -0.000 0.000 0.284 243 I C -1.089 174.875 176.117 -0.255 0.000 1.018 243 I CA -0.453 60.737 61.300 -0.183 0.000 1.173 243 I CB 0.545 38.486 38.000 -0.098 0.000 1.326 243 I HN 0.418 nan 8.210 nan 0.000 0.462 244 Y N 7.048 127.354 120.300 0.011 0.000 2.536 244 Y HA 0.501 5.051 4.550 0.000 0.000 0.347 244 Y C -2.366 173.405 175.900 -0.214 0.000 1.000 244 Y CA -2.963 55.047 58.100 -0.150 0.000 1.051 244 Y CB 1.927 40.215 38.460 -0.286 0.000 1.259 244 Y HN 0.331 nan 8.280 nan 0.000 0.468 245 P HA 0.271 nan 4.420 nan 0.000 0.286 245 P C -1.562 175.516 177.300 -0.369 0.000 1.269 245 P CA 0.011 63.013 63.100 -0.163 0.000 0.787 245 P CB 1.089 32.692 31.700 -0.162 0.000 0.920 246 Y N -0.458 119.810 120.300 -0.054 0.000 2.609 246 Y HA 0.291 4.841 4.550 -0.000 0.000 0.342 246 Y C 0.567 176.428 175.900 -0.066 0.000 1.058 246 Y CA -0.738 57.310 58.100 -0.087 0.000 1.055 246 Y CB 1.945 40.396 38.460 -0.015 0.000 1.292 246 Y HN 0.185 nan 8.280 nan 0.000 0.476 247 S N 2.805 118.586 115.700 0.135 0.000 2.399 247 S HA 0.615 5.085 4.470 -0.000 0.000 0.301 247 S C -0.741 173.915 174.600 0.094 0.000 1.093 247 S CA -0.492 57.750 58.200 0.070 0.000 1.077 247 S CB -0.531 62.693 63.200 0.040 0.000 0.980 247 S HN 0.345 nan 8.310 nan 0.000 0.494 248 L N 2.304 123.578 121.223 0.085 0.000 2.309 248 L HA 0.539 4.879 4.340 -0.000 0.000 0.261 248 L C -0.737 176.173 176.870 0.066 0.000 1.021 248 L CA -1.201 53.686 54.840 0.078 0.000 0.823 248 L CB 1.204 43.316 42.059 0.088 0.000 1.366 248 L HN 0.511 nan 8.230 nan 0.000 0.423 249 Y N 2.034 122.254 120.300 -0.133 0.000 2.393 249 Y HA 0.356 4.906 4.550 -0.000 0.000 0.338 249 Y C -0.379 175.458 175.900 -0.105 0.000 1.029 249 Y CA -0.207 57.760 58.100 -0.222 0.000 1.239 249 Y CB 0.486 38.533 38.460 -0.689 0.000 1.170 249 Y HN 0.303 nan 8.280 nan 0.000 0.515 250 L N 6.882 127.933 121.223 -0.287 0.000 2.305 250 L HA 0.269 4.609 4.340 -0.000 0.000 0.281 250 L C 0.013 176.809 176.870 -0.122 0.000 1.085 250 L CA -0.114 54.670 54.840 -0.094 0.000 0.813 250 L CB 1.020 43.097 42.059 0.031 0.000 1.157 250 L HN 0.638 nan 8.230 nan 0.000 0.436 251 Q N 2.344 122.171 119.800 0.045 0.000 2.324 251 Q HA 0.317 4.657 4.340 -0.000 0.000 0.373 251 Q C 0.772 176.820 176.000 0.079 0.000 0.909 251 Q CA 0.273 56.128 55.803 0.087 0.000 1.135 251 Q CB 1.177 30.000 28.738 0.142 0.000 1.313 251 Q HN 1.054 nan 8.270 nan 0.000 0.417 252 G N 0.092 108.942 108.800 0.082 0.000 2.436 252 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.204 252 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.204 252 G C 0.034 174.986 174.900 0.087 0.000 1.026 252 G CA -0.718 44.425 45.100 0.071 0.000 0.658 252 G HN 0.381 nan 8.290 nan 0.000 0.499 253 E N -0.097 120.168 120.200 0.108 0.000 2.508 253 E HA 0.379 4.729 4.350 -0.000 0.000 0.266 253 E C 0.640 177.390 176.600 0.250 0.000 1.010 253 E CA 0.532 56.994 56.400 0.104 0.000 0.955 253 E CB -0.184 29.610 29.700 0.157 0.000 0.946 253 E HN 0.547 nan 8.360 nan 0.000 0.454 254 Y N 0.188 120.520 120.300 0.054 0.000 4.705 254 Y HA -0.306 4.244 4.550 0.000 0.000 0.226 254 Y C 1.147 177.139 175.900 0.153 0.000 1.039 254 Y CA 1.068 59.210 58.100 0.070 0.000 1.968 254 Y CB -1.682 36.775 38.460 -0.006 0.000 1.614 254 Y HN 0.864 nan 8.280 nan 0.000 0.619 255 G N -1.244 107.618 108.800 0.103 0.000 2.289 255 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.280 255 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.280 255 G C -0.651 173.987 174.900 -0.436 0.000 1.089 255 G CA 0.207 45.215 45.100 -0.153 0.000 0.939 255 G HN 0.597 nan 8.290 nan 0.000 0.499 256 Y N -0.616 119.755 120.300 0.118 0.000 2.581 256 Y HA 0.633 5.183 4.550 0.000 0.000 0.337 256 Y C -0.007 175.914 175.900 0.034 0.000 1.108 256 Y CA -0.928 57.225 58.100 0.087 0.000 1.033 256 Y CB 1.997 40.536 38.460 0.132 0.000 1.318 256 Y HN 0.420 nan 8.280 nan 0.000 0.459 257 N N 0.770 119.556 118.700 0.142 0.000 2.405 257 N HA 0.357 5.097 4.740 -0.000 0.000 0.274 257 N C -1.579 173.897 175.510 -0.057 0.000 1.170 257 N CA -0.781 52.283 53.050 0.023 0.000 0.848 257 N CB 2.255 40.775 38.487 0.056 0.000 1.629 257 N HN 0.690 nan 8.380 nan 0.000 0.481 258 D N 0.300 120.543 120.400 -0.262 0.000 2.956 258 D HA -0.178 4.462 4.640 -0.000 0.000 0.240 258 D C -1.198 175.010 176.300 -0.154 0.000 1.141 258 D CA 0.950 54.797 54.000 -0.255 0.000 0.820 258 D CB -1.007 39.891 40.800 0.164 0.000 0.988 258 D HN 0.715 nan 8.370 nan 0.000 0.417 259 I N -0.125 120.203 120.570 -0.402 0.000 2.739 259 I HA 0.304 4.474 4.170 -0.000 0.000 0.295 259 I C -1.233 174.766 176.117 -0.198 0.000 1.677 259 I CA -0.915 60.316 61.300 -0.114 0.000 0.976 259 I CB 1.505 39.448 38.000 -0.095 0.000 1.430 259 I HN -0.089 nan 8.210 nan 0.000 0.525 260 V N 5.338 125.256 119.914 0.006 0.000 2.472 260 V HA 0.934 5.054 4.120 -0.000 0.000 0.290 260 V C 0.182 176.236 176.094 -0.066 0.000 1.037 260 V CA 0.034 62.341 62.300 0.012 0.000 0.908 260 V CB 1.179 33.087 31.823 0.141 0.000 0.985 260 V HN 0.797 nan 8.190 nan 0.000 0.454 261 A N 3.390 126.171 122.820 -0.064 0.000 2.566 261 A HA 0.731 5.051 4.320 -0.000 0.000 0.292 261 A C -0.718 176.838 177.584 -0.047 0.000 1.112 261 A CA -0.681 51.281 52.037 -0.126 0.000 0.707 261 A CB 1.545 20.406 19.000 -0.231 0.000 1.302 261 A HN 0.757 nan 8.150 nan 0.000 0.409 262 E N 0.621 120.777 120.200 -0.074 0.000 2.089 262 E HA 0.491 4.841 4.350 -0.000 0.000 0.284 262 E C -0.760 175.830 176.600 -0.017 0.000 1.023 262 E CA -0.340 56.032 56.400 -0.046 0.000 0.819 262 E CB 0.558 30.207 29.700 -0.085 0.000 1.076 262 E HN 0.833 nan 8.360 nan 0.000 0.396 263 V N 1.406 121.336 119.914 0.027 0.000 3.114 263 V HA 0.640 4.760 4.120 -0.000 0.000 0.308 263 V C -2.843 173.307 176.094 0.094 0.000 1.168 263 V CA -2.803 59.526 62.300 0.048 0.000 1.015 263 V CB 1.568 33.452 31.823 0.101 0.000 1.050 263 V HN 0.502 nan 8.190 nan 0.000 0.433 264 P HA 0.605 nan 4.420 nan 0.000 0.271 264 P C -0.637 176.749 177.300 0.142 0.000 1.216 264 P CA 0.400 63.561 63.100 0.102 0.000 0.776 264 P CB 0.993 32.743 31.700 0.084 0.000 0.881 265 A N 2.421 125.337 122.820 0.159 0.000 2.594 265 A HA 0.530 4.850 4.320 -0.000 0.000 0.295 265 A C -1.187 176.485 177.584 0.146 0.000 1.071 265 A CA -0.582 51.554 52.037 0.165 0.000 0.685 265 A CB 1.054 20.183 19.000 0.215 0.000 1.285 265 A HN 0.260 nan 8.150 nan 0.000 0.405 266 V N 2.589 122.559 119.914 0.093 0.000 2.461 266 V HA 0.371 4.491 4.120 -0.000 0.000 0.275 266 V C 0.091 176.234 176.094 0.081 0.000 1.047 266 V CA -0.115 62.221 62.300 0.061 0.000 0.955 266 V CB 1.054 32.895 31.823 0.030 0.000 0.988 266 V HN 0.704 nan 8.190 nan 0.000 0.471 267 I N 4.004 124.634 120.570 0.099 0.000 2.404 267 I HA 0.821 4.991 4.170 -0.000 0.000 0.293 267 I C 0.402 176.556 176.117 0.061 0.000 0.992 267 I CA 0.055 61.415 61.300 0.099 0.000 1.149 267 I CB 1.651 39.783 38.000 0.221 0.000 1.315 267 I HN 0.742 nan 8.210 nan 0.000 0.446 268 G N 5.001 113.821 108.800 0.033 0.000 2.975 268 G HA2 0.201 4.161 3.960 -0.000 0.000 0.291 268 G HA3 0.201 4.161 3.960 -0.000 0.000 0.291 268 G C 0.050 174.956 174.900 0.010 0.000 1.334 268 G CA -0.501 44.612 45.100 0.021 0.000 0.843 268 G HN 0.673 nan 8.290 nan 0.000 0.548 269 K N -0.659 119.743 120.400 0.004 0.000 2.211 269 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 269 K C 1.543 178.138 176.600 -0.007 0.000 1.047 269 K CA 1.954 58.239 56.287 -0.003 0.000 0.935 269 K CB -0.138 32.360 32.500 -0.003 0.000 0.728 269 K HN 0.384 nan 8.250 nan 0.000 0.452 270 S N -1.075 114.620 115.700 -0.007 0.000 2.588 270 S HA 0.407 4.877 4.470 -0.000 0.000 0.245 270 S C 0.436 175.028 174.600 -0.014 0.000 1.021 270 S CA -0.238 57.954 58.200 -0.014 0.000 1.006 270 S CB 0.756 63.947 63.200 -0.015 0.000 0.830 270 S HN 0.582 nan 8.310 nan 0.000 0.468 271 G N 1.916 110.708 108.800 -0.014 0.000 2.482 271 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.214 271 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.214 271 G C -0.707 174.181 174.900 -0.021 0.000 1.271 271 G CA -0.575 44.511 45.100 -0.025 0.000 0.944 271 G HN 0.365 nan 8.290 nan 0.000 0.568 272 I N 2.038 122.592 120.570 -0.027 0.000 2.517 272 I HA 0.167 4.337 4.170 -0.000 0.000 0.285 272 I C 1.556 177.684 176.117 0.018 0.000 1.106 272 I CA 0.612 61.909 61.300 -0.004 0.000 1.402 272 I CB 0.740 38.739 38.000 -0.002 0.000 1.399 272 I HN 0.782 nan 8.210 nan 0.000 0.535 273 E N 5.891 126.107 120.200 0.027 0.000 2.166 273 E HA 0.050 4.400 4.350 -0.000 0.000 0.192 273 E C 0.250 176.867 176.600 0.030 0.000 0.967 273 E CA 0.398 56.812 56.400 0.024 0.000 0.840 273 E CB 0.576 30.287 29.700 0.020 0.000 0.795 273 E HN 0.607 nan 8.360 nan 0.000 0.470 274 R N -0.273 120.250 120.500 0.040 0.000 2.728 274 R HA 0.256 4.596 4.340 -0.000 0.000 0.259 274 R C -1.746 174.589 176.300 0.059 0.000 1.057 274 R CA -0.715 55.410 56.100 0.042 0.000 0.908 274 R CB 0.198 30.514 30.300 0.026 0.000 1.259 274 R HN -0.190 nan 8.270 nan 0.000 0.472 275 I N 2.759 123.370 120.570 0.069 0.000 2.428 275 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 275 I C 0.001 176.158 176.117 0.066 0.000 1.019 275 I CA -0.671 60.689 61.300 0.100 0.000 1.351 275 I CB 1.141 39.224 38.000 0.139 0.000 1.412 275 I HN 0.482 nan 8.210 nan 0.000 0.513 276 I N 5.744 126.363 120.570 0.081 0.000 2.331 276 I HA 0.204 4.374 4.170 -0.000 0.000 0.292 276 I C 0.185 176.298 176.117 -0.008 0.000 0.998 276 I CA -0.250 61.067 61.300 0.029 0.000 1.267 276 I CB 0.510 38.532 38.000 0.036 0.000 1.386 276 I HN 0.487 nan 8.210 nan 0.000 0.476 277 E N 6.890 126.993 120.200 -0.162 0.000 2.046 277 E HA 0.363 4.713 4.350 -0.000 0.000 0.279 277 E C -0.866 175.599 176.600 -0.225 0.000 0.989 277 E CA -0.504 55.631 56.400 -0.441 0.000 0.798 277 E CB 0.856 30.220 29.700 -0.559 0.000 1.086 277 E HN 0.442 nan 8.360 nan 0.000 0.399 278 L N 5.287 126.461 121.223 -0.082 0.000 2.416 278 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 278 L C -1.679 175.180 176.870 -0.019 0.000 1.161 278 L CA -1.846 52.998 54.840 0.007 0.000 0.845 278 L CB 0.011 42.128 42.059 0.097 0.000 1.119 278 L HN 0.324 nan 8.230 nan 0.000 0.464 279 P HA 0.170 nan 4.420 nan 0.000 0.273 279 P C -0.929 176.387 177.300 0.027 0.000 1.319 279 P CA -0.308 62.786 63.100 -0.010 0.000 0.885 279 P CB 0.649 32.344 31.700 -0.008 0.000 1.015 280 L N 3.724 124.970 121.223 0.038 0.000 2.344 280 L HA 0.466 4.806 4.340 -0.000 0.000 0.272 280 L C 1.408 178.312 176.870 0.058 0.000 1.035 280 L CA -0.128 54.757 54.840 0.076 0.000 0.807 280 L CB 1.263 43.394 42.059 0.121 0.000 1.237 280 L HN 0.339 nan 8.230 nan 0.000 0.442 281 T N -2.520 112.075 114.554 0.067 0.000 2.902 281 T HA 0.284 4.634 4.350 -0.000 0.000 0.280 281 T C 1.015 175.742 174.700 0.046 0.000 0.992 281 T CA -0.172 61.956 62.100 0.047 0.000 1.015 281 T CB 0.827 69.723 68.868 0.046 0.000 1.044 281 T HN 0.745 nan 8.240 nan 0.000 0.520 282 E N 1.337 121.556 120.200 0.031 0.000 2.038 282 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 282 E C 1.453 178.062 176.600 0.015 0.000 1.000 282 E CA 1.758 58.174 56.400 0.026 0.000 0.803 282 E CB -0.618 29.092 29.700 0.016 0.000 0.750 282 E HN 0.820 nan 8.360 nan 0.000 0.448 283 D N 1.231 121.634 120.400 0.006 0.000 2.158 283 D HA -0.259 4.381 4.640 -0.000 0.000 0.197 283 D C 1.720 177.989 176.300 -0.052 0.000 0.995 283 D CA 1.626 55.615 54.000 -0.018 0.000 0.846 283 D CB -0.385 40.411 40.800 -0.007 0.000 0.941 283 D HN 0.437 nan 8.370 nan 0.000 0.456 284 E N 0.693 120.892 120.200 -0.003 0.000 2.047 284 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 284 E C 2.197 178.786 176.600 -0.019 0.000 0.987 284 E CA 0.809 57.213 56.400 0.008 0.000 0.799 284 E CB 0.077 29.878 29.700 0.168 0.000 0.752 284 E HN 0.226 nan 8.360 nan 0.000 0.449 285 K N 0.319 120.757 120.400 0.063 0.000 2.103 285 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 285 K C 2.158 178.819 176.600 0.102 0.000 1.048 285 K CA 1.157 57.521 56.287 0.128 0.000 0.930 285 K CB -0.001 32.562 32.500 0.105 0.000 0.716 285 K HN 0.002 nan 8.250 nan 0.000 0.444 286 R N 0.567 121.068 120.500 0.001 0.000 2.075 286 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 286 R C 2.172 178.392 176.300 -0.134 0.000 1.126 286 R CA 1.019 57.099 56.100 -0.032 0.000 0.963 286 R CB -0.050 30.222 30.300 -0.047 0.000 0.858 286 R HN 0.069 nan 8.270 nan 0.000 0.435 287 K N 0.291 120.497 120.400 -0.324 0.000 2.032 287 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 287 K C 1.939 178.186 176.600 -0.588 0.000 1.048 287 K CA 1.244 57.137 56.287 -0.657 0.000 0.927 287 K CB -0.518 31.147 32.500 -1.391 0.000 0.712 287 K HN 0.116 nan 8.250 nan 0.000 0.441 288 F N 2.582 122.188 119.950 -0.575 0.000 2.126 288 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 288 F C 2.087 177.832 175.800 -0.092 0.000 1.096 288 F CA 1.944 59.900 58.000 -0.072 0.000 1.255 288 F CB -0.321 38.754 39.000 0.124 0.000 0.997 288 F HN 0.143 nan 8.300 nan 0.000 0.479 289 D N -0.211 120.240 120.400 0.085 0.000 2.117 289 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 289 D C 2.031 178.263 176.300 -0.115 0.000 0.987 289 D CA 1.742 55.777 54.000 0.058 0.000 0.829 289 D CB -0.163 40.755 40.800 0.197 0.000 0.961 289 D HN 0.468 nan 8.370 nan 0.000 0.460 290 E N -0.119 120.007 120.200 -0.123 0.000 2.077 290 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 290 E C 2.176 178.671 176.600 -0.174 0.000 0.989 290 E CA 0.897 57.221 56.400 -0.127 0.000 0.800 290 E CB -0.200 29.433 29.700 -0.112 0.000 0.746 290 E HN 0.379 nan 8.360 nan 0.000 0.452 291 A N 1.027 123.705 122.820 -0.238 0.000 1.892 291 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 291 A C 2.532 179.904 177.584 -0.352 0.000 1.188 291 A CA 1.500 53.377 52.037 -0.267 0.000 0.631 291 A CB -0.875 17.944 19.000 -0.303 0.000 0.822 291 A HN 0.134 nan 8.150 nan 0.000 0.447 292 V N -0.367 119.232 119.914 -0.525 0.000 2.287 292 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 292 V C 2.766 178.692 176.094 -0.280 0.000 1.053 292 V CA 2.458 64.453 62.300 -0.509 0.000 1.027 292 V CB -0.738 30.603 31.823 -0.803 0.000 0.646 292 V HN 0.672 nan 8.190 nan 0.000 0.447 293 Q N 0.075 119.749 119.800 -0.210 0.000 2.181 293 Q HA -0.132 4.208 4.340 -0.000 0.000 0.205 293 Q C 2.127 178.057 176.000 -0.117 0.000 0.980 293 Q CA 1.953 57.684 55.803 -0.119 0.000 0.862 293 Q CB -0.630 28.063 28.738 -0.076 0.000 0.905 293 Q HN 0.645 nan 8.270 nan 0.000 0.429 294 A N -1.012 121.729 122.820 -0.132 0.000 1.969 294 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 294 A C 2.163 179.680 177.584 -0.113 0.000 1.169 294 A CA 1.541 53.513 52.037 -0.108 0.000 0.635 294 A CB -0.467 18.471 19.000 -0.103 0.000 0.810 294 A HN 0.255 nan 8.150 nan 0.000 0.445 295 V N -0.304 119.524 119.914 -0.143 0.000 2.591 295 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 295 V C 2.316 178.315 176.094 -0.158 0.000 1.053 295 V CA 1.960 64.176 62.300 -0.141 0.000 1.068 295 V CB -0.527 31.201 31.823 -0.158 0.000 0.689 295 V HN 0.500 nan 8.190 nan 0.000 0.462 296 K N -0.015 120.294 120.400 -0.153 0.000 2.147 296 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 296 K C 2.260 178.789 176.600 -0.119 0.000 1.049 296 K CA 1.144 57.344 56.287 -0.144 0.000 0.936 296 K CB -0.101 32.340 32.500 -0.099 0.000 0.722 296 K HN 0.371 nan 8.250 nan 0.000 0.446 297 K N 0.332 120.673 120.400 -0.097 0.000 2.025 297 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 297 K C 1.961 178.515 176.600 -0.078 0.000 1.049 297 K CA 0.901 57.143 56.287 -0.075 0.000 0.933 297 K CB -0.051 32.411 32.500 -0.063 0.000 0.714 297 K HN -0.027 nan 8.250 nan 0.000 0.438 298 L N 0.708 121.879 121.223 -0.086 0.000 2.042 298 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 298 L C 2.258 179.072 176.870 -0.093 0.000 1.076 298 L CA 1.423 56.218 54.840 -0.076 0.000 0.749 298 L CB -0.802 41.215 42.059 -0.069 0.000 0.893 298 L HN -0.044 nan 8.230 nan 0.000 0.432 299 V N -0.764 119.058 119.914 -0.153 0.000 2.515 299 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 299 V C 2.075 178.085 176.094 -0.141 0.000 1.058 299 V CA 1.336 63.507 62.300 -0.215 0.000 1.064 299 V CB -0.578 30.966 31.823 -0.465 0.000 0.675 299 V HN 0.498 nan 8.190 nan 0.000 0.461 300 E N -0.364 119.771 120.200 -0.108 0.000 2.511 300 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 300 E C 1.880 178.456 176.600 -0.041 0.000 1.066 300 E CA 0.765 57.127 56.400 -0.063 0.000 0.871 300 E CB 0.021 29.689 29.700 -0.053 0.000 0.863 300 E HN 0.556 nan 8.360 nan 0.000 0.520 301 T N 0.773 115.301 114.554 -0.043 0.000 3.031 301 T HA 0.026 4.376 4.350 -0.000 0.000 0.254 301 T C 0.548 175.237 174.700 -0.018 0.000 1.060 301 T CA -0.076 62.007 62.100 -0.027 0.000 1.135 301 T CB 0.164 69.015 68.868 -0.028 0.000 0.896 301 T HN -0.056 nan 8.240 nan 0.000 0.472 302 L N 2.487 123.699 121.223 -0.019 0.000 2.485 302 L HA 0.236 4.576 4.340 -0.000 0.000 0.275 302 L C -2.176 174.697 176.870 0.006 0.000 1.207 302 L CA -1.967 52.873 54.840 -0.001 0.000 0.855 302 L CB -0.359 41.706 42.059 0.009 0.000 1.114 302 L HN -0.029 nan 8.230 nan 0.000 0.485 303 P HA 0.155 nan 4.420 nan 0.000 0.275 303 P C -1.932 175.380 177.300 0.021 0.000 1.228 303 P CA -1.075 62.031 63.100 0.011 0.000 0.786 303 P CB 0.274 31.979 31.700 0.008 0.000 0.927 304 P HA -0.278 nan 4.420 nan 0.000 0.220 304 P C 1.283 178.603 177.300 0.033 0.000 1.155 304 P CA 1.860 64.979 63.100 0.031 0.000 0.880 304 P CB -0.180 31.534 31.700 0.024 0.000 0.790 305 Q N -0.975 118.837 119.800 0.021 0.000 2.096 305 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 305 Q C 2.114 178.125 176.000 0.018 0.000 0.982 305 Q CA 1.172 56.983 55.803 0.014 0.000 0.850 305 Q CB -0.723 28.018 28.738 0.005 0.000 0.901 305 Q HN 0.314 nan 8.270 nan 0.000 0.422 306 L N 0.530 121.769 121.223 0.027 0.000 2.376 306 L HA -0.034 4.306 4.340 -0.000 0.000 0.219 306 L C 1.086 178.002 176.870 0.076 0.000 1.133 306 L CA 0.366 55.227 54.840 0.036 0.000 0.816 306 L CB -0.095 41.983 42.059 0.033 0.000 0.933 306 L HN 0.211 nan 8.230 nan 0.000 0.449 307 R N 0.000 120.560 120.500 0.099 0.000 2.786 307 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 307 R CA 0.000 56.216 56.100 0.193 0.000 0.921 307 R CB 0.000 30.433 30.300 0.222 0.000 0.687 307 R HN 0.000 nan 8.270 nan 0.000 0.535