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 1u7n_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIAVDAXGGD NAPQAIVEGV XLAKQDFPDI EFQLYGKEAE IKKYITDEKN DATA SEQUENCE ITIIHTDEKI AXXXEPVKAI RRKKTASXVL AAQAVKNGEA DAIFSAGNTG DATA SEQUENCE ALLAAGLFIV GRIKNVERPG LXSTLPVXGE PDKGFDXLDL GANADNKPEH DATA SEQUENCE LVQYAVLGSF YAEKVRNVQN PRVGLLNNGT EETKGSELTK KAFELLAADE DATA SEQUENCE TINFVGNVEA RELLNGVADV VVTDGFTGNA VLKSIEGTAX NXXSLLKTAI DATA SEQUENCE LSXXXXXXXG ALLLKNALHG XKDEXDYSKH GGAVLFGLKA PVIKTHGATG DATA SEQUENCE PDAVRYTIRQ IHTXLETQVV PQLVEYY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.557 176.600 -0.072 0.000 0.988 2 K CA 0.000 56.228 56.287 -0.099 0.000 0.838 2 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 3 I N 2.158 122.665 120.570 -0.104 0.000 2.406 3 I HA 0.395 4.565 4.170 -0.001 0.000 0.290 3 I C -0.013 176.189 176.117 0.142 0.000 0.999 3 I CA -0.725 60.599 61.300 0.040 0.000 1.124 3 I CB 1.882 39.946 38.000 0.106 0.000 1.289 3 I HN 0.689 nan 8.210 nan 0.000 0.441 4 A N 6.678 129.584 122.820 0.144 0.000 2.328 4 A HA 0.676 4.995 4.320 -0.001 0.000 0.284 4 A C -0.460 177.156 177.584 0.054 0.000 1.160 4 A CA -0.316 51.834 52.037 0.187 0.000 0.818 4 A CB 0.573 19.618 19.000 0.074 0.000 1.087 4 A HN 0.475 nan 8.150 nan 0.000 0.504 5 V N 3.218 123.190 119.914 0.095 0.000 2.444 5 V HA 0.223 4.342 4.120 -0.001 0.000 0.294 5 V C -0.542 175.472 176.094 -0.134 0.000 1.022 5 V CA -0.676 61.472 62.300 -0.254 0.000 0.850 5 V CB 1.750 33.495 31.823 -0.130 0.000 0.992 5 V HN 0.957 nan 8.190 nan 0.000 0.426 6 D N 4.406 124.612 120.400 -0.322 0.000 2.374 6 D HA 0.476 5.115 4.640 -0.001 0.000 0.240 6 D C 0.400 176.617 176.300 -0.138 0.000 1.229 6 D CA 0.134 54.034 54.000 -0.167 0.000 0.895 6 D CB 1.284 41.983 40.800 -0.169 0.000 1.046 6 D HN 0.723 nan 8.370 nan 0.000 0.498 10 G N 1.338 110.119 108.800 -0.031 0.000 2.525 10 G HA2 0.299 4.258 3.960 -0.001 0.000 0.685 10 G HA3 0.299 4.258 3.960 -0.001 0.000 0.685 10 G C 0.135 175.004 174.900 -0.051 0.000 1.285 10 G CA 0.339 45.411 45.100 -0.046 0.000 0.849 10 G HN 0.644 nan 8.290 nan 0.000 0.653 11 D N 0.543 120.909 120.400 -0.057 0.000 2.103 11 D HA -0.114 4.525 4.640 -0.001 0.000 0.190 11 D C 1.955 178.221 176.300 -0.058 0.000 0.997 11 D CA 1.885 55.856 54.000 -0.049 0.000 0.833 11 D CB -0.161 40.611 40.800 -0.046 0.000 0.961 11 D HN 0.571 nan 8.370 nan 0.000 0.447 12 N N 0.199 118.852 118.700 -0.079 0.000 2.362 12 N HA 0.283 5.022 4.740 -0.001 0.000 0.211 12 N C -0.351 175.086 175.510 -0.122 0.000 1.170 12 N CA -0.231 52.761 53.050 -0.096 0.000 0.828 12 N CB 0.503 38.927 38.487 -0.105 0.000 1.034 12 N HN 0.085 nan 8.380 nan 0.000 0.475 13 A N 1.337 124.099 122.820 -0.097 0.000 2.304 13 A HA 0.385 4.705 4.320 -0.001 0.000 0.301 13 A C -1.389 176.138 177.584 -0.095 0.000 1.132 13 A CA -1.293 50.684 52.037 -0.100 0.000 0.819 13 A CB 0.613 19.575 19.000 -0.064 0.000 1.094 13 A HN 0.058 nan 8.150 nan 0.000 0.492 14 P HA -0.064 nan 4.420 nan 0.000 0.255 14 P C 1.060 178.187 177.300 -0.289 0.000 1.248 14 P CA 0.340 63.365 63.100 -0.125 0.000 0.807 14 P CB 0.247 31.932 31.700 -0.024 0.000 1.150 15 Q N 0.802 120.269 119.800 -0.554 0.000 2.112 15 Q HA -0.191 4.148 4.340 -0.001 0.000 0.206 15 Q C 1.863 177.607 176.000 -0.426 0.000 0.987 15 Q CA 2.264 57.517 55.803 -0.917 0.000 0.858 15 Q CB -1.208 26.995 28.738 -0.892 0.000 0.905 15 Q HN 0.155 nan 8.270 nan 0.000 0.420 16 A N 0.324 122.987 122.820 -0.261 0.000 1.970 16 A HA 0.010 4.329 4.320 -0.001 0.000 0.216 16 A C 1.992 179.511 177.584 -0.108 0.000 1.170 16 A CA 0.825 52.765 52.037 -0.161 0.000 0.645 16 A CB -0.209 18.710 19.000 -0.135 0.000 0.816 16 A HN 0.331 nan 8.150 nan 0.000 0.447 17 I N -0.633 119.886 120.570 -0.086 0.000 2.233 17 I HA -0.132 4.037 4.170 -0.001 0.000 0.243 17 I C 2.356 178.464 176.117 -0.016 0.000 1.093 17 I CA 0.993 62.291 61.300 -0.002 0.000 1.380 17 I CB -0.261 37.746 38.000 0.011 0.000 1.067 17 I HN 0.113 nan 8.210 nan 0.000 0.413 18 V N 0.035 119.919 119.914 -0.051 0.000 2.427 18 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 18 V C 2.409 178.472 176.094 -0.051 0.000 1.051 18 V CA 1.780 64.059 62.300 -0.034 0.000 1.048 18 V CB -0.652 31.191 31.823 0.034 0.000 0.666 18 V HN 0.454 nan 8.190 nan 0.000 0.456 19 E N 0.315 120.475 120.200 -0.066 0.000 2.153 19 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 19 E C 2.254 178.801 176.600 -0.089 0.000 0.988 19 E CA 1.132 57.493 56.400 -0.065 0.000 0.811 19 E CB -0.301 29.354 29.700 -0.075 0.000 0.746 19 E HN 0.614 nan 8.360 nan 0.000 0.466 20 G N 0.517 109.261 108.800 -0.095 0.000 2.403 20 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.216 20 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.216 20 G C 0.936 175.755 174.900 -0.135 0.000 1.154 20 G CA 0.377 45.409 45.100 -0.113 0.000 0.784 20 G HN 0.091 nan 8.290 nan 0.000 0.538 24 A N 0.843 123.626 122.820 -0.062 0.000 1.933 24 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 24 A C 1.961 179.645 177.584 0.166 0.000 1.175 24 A CA 1.855 53.935 52.037 0.073 0.000 0.628 24 A CB -0.342 18.736 19.000 0.131 0.000 0.814 24 A HN 0.347 nan 8.150 nan 0.000 0.444 25 K N -0.528 119.926 120.400 0.091 0.000 2.360 25 K HA -0.172 4.147 4.320 -0.001 0.000 0.201 25 K C 2.017 178.668 176.600 0.086 0.000 1.046 25 K CA 1.492 57.884 56.287 0.176 0.000 0.940 25 K CB -0.124 32.432 32.500 0.094 0.000 0.748 25 K HN 0.680 nan 8.250 nan 0.000 0.465 26 Q N 0.024 119.822 119.800 -0.002 0.000 2.297 26 Q HA -0.060 4.280 4.340 -0.001 0.000 0.203 26 Q C 1.281 177.197 176.000 -0.139 0.000 0.931 26 Q CA 0.640 56.413 55.803 -0.051 0.000 0.885 26 Q CB 0.283 28.985 28.738 -0.060 0.000 0.991 26 Q HN 0.235 nan 8.270 nan 0.000 0.498 27 D N 0.226 120.474 120.400 -0.252 0.000 2.144 27 D HA -0.078 4.562 4.640 -0.001 0.000 0.200 27 D C -0.133 175.661 176.300 -0.843 0.000 0.978 27 D CA 1.173 54.788 54.000 -0.641 0.000 0.833 27 D CB 0.209 40.442 40.800 -0.945 0.000 0.961 27 D HN 0.143 nan 8.370 nan 0.000 0.470 28 F N -0.631 119.324 119.950 0.009 0.000 2.809 28 F HA 0.275 4.802 4.527 -0.000 0.000 0.369 28 F C -1.943 173.909 175.800 0.086 0.000 1.225 28 F CA -1.698 56.312 58.000 0.016 0.000 1.201 28 F CB 2.142 41.143 39.000 0.002 0.000 1.527 28 F HN -0.228 nan 8.300 nan 0.000 0.565 29 P HA -0.048 nan 4.420 nan 0.000 0.234 29 P C 0.418 177.803 177.300 0.141 0.000 1.167 29 P CA 1.116 64.301 63.100 0.141 0.000 0.763 29 P CB 0.297 32.045 31.700 0.079 0.000 0.835 30 D N -1.366 119.124 120.400 0.149 0.000 2.433 30 D HA 0.151 4.791 4.640 -0.001 0.000 0.211 30 D C 0.716 177.049 176.300 0.056 0.000 1.114 30 D CA -0.021 54.039 54.000 0.099 0.000 0.837 30 D CB 0.415 41.269 40.800 0.091 0.000 0.984 30 D HN 0.224 nan 8.370 nan 0.000 0.505 31 I N 1.652 122.251 120.570 0.049 0.000 2.529 31 I HA 0.050 4.220 4.170 -0.001 0.000 0.284 31 I C 0.581 176.540 176.117 -0.264 0.000 1.082 31 I CA -0.035 61.167 61.300 -0.162 0.000 1.406 31 I CB 0.850 38.667 38.000 -0.304 0.000 1.405 31 I HN -0.314 nan 8.210 nan 0.000 0.548 32 E N 5.781 125.798 120.200 -0.305 0.000 2.175 32 E HA 0.451 4.801 4.350 -0.001 0.000 0.278 32 E C -1.433 174.952 176.600 -0.357 0.000 0.969 32 E CA -0.487 55.797 56.400 -0.194 0.000 0.796 32 E CB 1.545 31.206 29.700 -0.066 0.000 1.104 32 E HN 0.271 nan 8.360 nan 0.000 0.395 33 F N 1.439 121.431 119.950 0.069 0.000 2.482 33 F HA 0.265 4.791 4.527 -0.001 0.000 0.331 33 F C 0.154 175.972 175.800 0.030 0.000 1.115 33 F CA -0.861 57.185 58.000 0.076 0.000 0.955 33 F CB 1.609 40.665 39.000 0.093 0.000 1.136 33 F HN 0.232 nan 8.300 nan 0.000 0.452 34 Q N 4.297 124.210 119.800 0.189 0.000 2.347 34 Q HA 0.513 4.852 4.340 -0.001 0.000 0.262 34 Q C -1.084 174.902 176.000 -0.025 0.000 0.980 34 Q CA -0.381 55.424 55.803 0.004 0.000 0.867 34 Q CB 1.788 30.508 28.738 -0.029 0.000 1.242 34 Q HN 0.574 nan 8.270 nan 0.000 0.453 35 L N 3.949 125.104 121.223 -0.114 0.000 2.272 35 L HA 0.391 4.731 4.340 -0.001 0.000 0.284 35 L C -0.862 175.922 176.870 -0.145 0.000 1.045 35 L CA -0.705 54.106 54.840 -0.049 0.000 0.842 35 L CB -0.119 41.936 42.059 -0.007 0.000 1.224 35 L HN 0.590 nan 8.230 nan 0.000 0.430 36 Y N 2.081 122.359 120.300 -0.037 0.000 2.336 36 Y HA 0.672 5.221 4.550 -0.001 0.000 0.335 36 Y C 1.057 176.916 175.900 -0.069 0.000 1.046 36 Y CA -0.010 58.062 58.100 -0.047 0.000 1.198 36 Y CB 1.716 40.143 38.460 -0.055 0.000 1.182 36 Y HN 0.730 nan 8.280 nan 0.000 0.502 37 G N 2.058 110.875 108.800 0.029 0.000 2.356 37 G HA2 0.114 4.073 3.960 -0.001 0.000 0.288 37 G HA3 0.114 4.073 3.960 -0.001 0.000 0.288 37 G C -1.850 172.948 174.900 -0.171 0.000 1.302 37 G CA -1.421 43.646 45.100 -0.055 0.000 0.887 37 G HN 0.527 nan 8.290 nan 0.000 0.521 38 K N 0.241 120.529 120.400 -0.187 0.000 2.312 38 K HA 0.314 4.634 4.320 -0.001 0.000 0.287 38 K C 1.079 177.730 176.600 0.084 0.000 1.062 38 K CA 0.268 56.430 56.287 -0.209 0.000 0.934 38 K CB 1.804 34.246 32.500 -0.096 0.000 1.027 38 K HN 0.804 nan 8.250 nan 0.000 0.478 39 E N 2.852 123.232 120.200 0.300 0.000 2.153 39 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 39 E C 1.710 178.370 176.600 0.101 0.000 0.988 39 E CA 1.188 57.692 56.400 0.173 0.000 0.811 39 E CB -0.303 29.489 29.700 0.154 0.000 0.746 39 E HN 0.726 nan 8.360 nan 0.000 0.466 40 A N 1.858 124.743 122.820 0.107 0.000 1.978 40 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 40 A C 2.106 179.712 177.584 0.037 0.000 1.170 40 A CA 1.555 53.621 52.037 0.049 0.000 0.636 40 A CB -0.286 18.744 19.000 0.050 0.000 0.810 40 A HN 0.156 nan 8.150 nan 0.000 0.448 41 E N -0.332 119.912 120.200 0.074 0.000 2.076 41 E HA -0.062 4.288 4.350 -0.001 0.000 0.190 41 E C 2.031 178.725 176.600 0.157 0.000 0.979 41 E CA 0.906 57.372 56.400 0.111 0.000 0.807 41 E CB -0.301 29.465 29.700 0.110 0.000 0.761 41 E HN 0.729 nan 8.360 nan 0.000 0.454 42 I N 1.250 121.890 120.570 0.116 0.000 2.202 42 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 42 I C 2.321 178.493 176.117 0.091 0.000 1.091 42 I CA 1.187 62.560 61.300 0.122 0.000 1.368 42 I CB -0.165 37.876 38.000 0.068 0.000 1.058 42 I HN -0.012 nan 8.210 nan 0.000 0.410 43 K N 0.889 121.305 120.400 0.027 0.000 2.103 43 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 43 K C 2.045 178.590 176.600 -0.093 0.000 1.048 43 K CA 1.242 57.518 56.287 -0.018 0.000 0.930 43 K CB -0.162 32.324 32.500 -0.023 0.000 0.716 43 K HN 0.225 nan 8.250 nan 0.000 0.444 44 K N -0.145 120.133 120.400 -0.203 0.000 2.173 44 K HA -0.193 4.127 4.320 -0.001 0.000 0.207 44 K C 1.199 177.434 176.600 -0.609 0.000 1.046 44 K CA 1.653 57.641 56.287 -0.499 0.000 0.929 44 K CB -0.060 31.927 32.500 -0.854 0.000 0.720 44 K HN 0.306 nan 8.250 nan 0.000 0.453 45 Y N -0.508 119.784 120.300 -0.013 0.000 2.481 45 Y HA 0.262 4.812 4.550 -0.001 0.000 0.247 45 Y C 0.478 176.363 175.900 -0.025 0.000 1.151 45 Y CA -0.679 57.409 58.100 -0.020 0.000 1.238 45 Y CB 0.426 38.872 38.460 -0.022 0.000 1.179 45 Y HN -0.142 nan 8.280 nan 0.000 0.524 46 I N 0.699 121.306 120.570 0.061 0.000 2.556 46 I HA -0.050 4.119 4.170 -0.001 0.000 0.284 46 I C 1.025 177.148 176.117 0.010 0.000 1.114 46 I CA 0.868 62.185 61.300 0.030 0.000 1.418 46 I CB 1.071 39.080 38.000 0.016 0.000 1.394 46 I HN 0.082 nan 8.210 nan 0.000 0.552 47 T N 2.899 117.459 114.554 0.010 0.000 3.043 47 T HA 0.088 4.437 4.350 -0.001 0.000 0.272 47 T C -0.687 174.013 174.700 0.001 0.000 0.990 47 T CA 0.062 62.164 62.100 0.004 0.000 0.897 47 T CB -0.093 68.779 68.868 0.007 0.000 1.111 47 T HN 0.701 nan 8.240 nan 0.000 0.529 48 D N 0.353 120.756 120.400 0.005 0.000 2.633 48 D HA 0.118 4.757 4.640 -0.001 0.000 0.198 48 D C 0.021 176.332 176.300 0.019 0.000 1.273 48 D CA -0.291 53.715 54.000 0.010 0.000 0.830 48 D CB 1.170 41.977 40.800 0.012 0.000 1.771 48 D HN -0.018 nan 8.370 nan 0.000 0.547 49 E N 1.364 121.576 120.200 0.020 0.000 2.481 49 E HA 0.021 4.371 4.350 -0.001 0.000 0.195 49 E C 0.467 177.092 176.600 0.042 0.000 1.047 49 E CA 0.045 56.461 56.400 0.026 0.000 0.867 49 E CB 0.396 30.106 29.700 0.017 0.000 0.858 49 E HN 0.159 nan 8.360 nan 0.000 0.513 50 K N 1.699 122.127 120.400 0.047 0.000 2.451 50 K HA -0.052 4.267 4.320 -0.001 0.000 0.280 50 K C 0.042 176.700 176.600 0.097 0.000 1.020 50 K CA 0.223 56.547 56.287 0.061 0.000 1.008 50 K CB 0.334 32.869 32.500 0.057 0.000 0.917 50 K HN 0.055 nan 8.250 nan 0.000 0.478 51 N N 1.499 120.256 118.700 0.095 0.000 2.714 51 N HA -0.246 4.494 4.740 -0.001 0.000 0.250 51 N C -0.812 174.807 175.510 0.181 0.000 1.117 51 N CA 0.968 54.095 53.050 0.128 0.000 0.719 51 N CB -1.227 37.353 38.487 0.155 0.000 1.081 51 N HN 0.514 nan 8.380 nan 0.000 0.557 52 I N 0.893 121.540 120.570 0.129 0.000 2.382 52 I HA 0.190 4.359 4.170 -0.001 0.000 0.286 52 I C 0.227 176.379 176.117 0.058 0.000 1.002 52 I CA -0.473 60.899 61.300 0.121 0.000 1.135 52 I CB 1.532 39.584 38.000 0.087 0.000 1.288 52 I HN -0.049 nan 8.210 nan 0.000 0.448 53 T N 4.874 119.451 114.554 0.039 0.000 2.859 53 T HA 0.685 5.035 4.350 -0.001 0.000 0.281 53 T C -0.279 174.378 174.700 -0.072 0.000 1.005 53 T CA -0.647 61.441 62.100 -0.020 0.000 1.025 53 T CB 1.829 70.673 68.868 -0.040 0.000 0.977 53 T HN 0.246 nan 8.240 nan 0.000 0.458 54 I N 2.513 123.037 120.570 -0.077 0.000 2.354 54 I HA 0.394 4.564 4.170 -0.001 0.000 0.292 54 I C -0.766 175.264 176.117 -0.146 0.000 0.989 54 I CA -1.102 60.136 61.300 -0.104 0.000 1.188 54 I CB 1.421 39.405 38.000 -0.027 0.000 1.342 54 I HN 0.511 nan 8.210 nan 0.000 0.457 55 I N 5.778 126.183 120.570 -0.275 0.000 2.328 55 I HA 0.197 4.366 4.170 -0.001 0.000 0.287 55 I C 0.109 176.200 176.117 -0.044 0.000 1.012 55 I CA -0.283 60.897 61.300 -0.201 0.000 1.195 55 I CB 0.638 38.398 38.000 -0.399 0.000 1.350 55 I HN 0.469 nan 8.210 nan 0.000 0.464 56 H N 4.681 123.728 119.070 -0.039 0.000 2.732 56 H HA 0.547 5.102 4.556 -0.001 0.000 0.351 56 H C -0.214 175.131 175.328 0.029 0.000 1.090 56 H CA 0.531 56.578 56.048 -0.003 0.000 1.431 56 H CB 0.764 30.523 29.762 -0.005 0.000 1.447 56 H HN 0.601 nan 8.280 nan 0.000 0.582 57 T N 3.327 117.545 114.554 -0.560 0.000 3.047 57 T HA 0.109 4.458 4.350 -0.001 0.000 0.340 57 T C -0.312 174.116 174.700 -0.454 0.000 1.421 57 T CA -0.793 61.106 62.100 -0.335 0.000 1.090 57 T CB 1.085 69.903 68.868 -0.083 0.000 1.292 57 T HN 0.784 nan 8.240 nan 0.000 0.480 58 D N 1.684 121.957 120.400 -0.212 0.000 2.339 58 D HA 0.112 4.752 4.640 -0.001 0.000 0.217 58 D C 0.096 176.365 176.300 -0.052 0.000 1.050 58 D CA 0.208 54.149 54.000 -0.099 0.000 0.856 58 D CB 0.788 41.605 40.800 0.028 0.000 0.922 58 D HN 0.453 nan 8.370 nan 0.000 0.518 59 E N 1.682 121.852 120.200 -0.050 0.000 2.191 59 E HA 0.245 4.595 4.350 -0.001 0.000 0.278 59 E C -0.659 175.922 176.600 -0.031 0.000 0.972 59 E CA -0.541 55.843 56.400 -0.027 0.000 0.804 59 E CB 0.825 30.516 29.700 -0.014 0.000 1.110 59 E HN -0.035 nan 8.360 nan 0.000 0.394 60 K N 3.036 123.423 120.400 -0.023 0.000 2.502 60 K HA 0.461 4.780 4.320 -0.001 0.000 0.257 60 K C -0.788 175.802 176.600 -0.016 0.000 0.938 60 K CA -0.812 55.462 56.287 -0.023 0.000 0.819 60 K CB 1.037 33.522 32.500 -0.024 0.000 1.333 60 K HN 0.379 nan 8.250 nan 0.000 0.434 61 I N 2.822 123.382 120.570 -0.017 0.000 2.598 61 I HA 0.030 4.199 4.170 -0.001 0.000 0.284 61 I C 0.997 177.109 176.117 -0.008 0.000 1.140 61 I CA 0.060 61.353 61.300 -0.011 0.000 1.420 61 I CB 0.906 38.900 38.000 -0.010 0.000 1.387 61 I HN 0.877 nan 8.210 nan 0.000 0.553 67 P HA -0.237 nan 4.420 nan 0.000 0.205 67 P C 1.428 178.755 177.300 0.046 0.000 1.046 67 P CA 1.743 64.867 63.100 0.041 0.000 0.968 67 P CB -0.002 31.732 31.700 0.057 0.000 0.753 68 V N -0.205 119.745 119.914 0.059 0.000 2.332 68 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 68 V C 2.431 178.504 176.094 -0.036 0.000 1.055 68 V CA 2.420 64.741 62.300 0.035 0.000 1.038 68 V CB -0.869 30.968 31.823 0.023 0.000 0.651 68 V HN 0.063 nan 8.190 nan 0.000 0.450 69 K N -0.299 120.083 120.400 -0.029 0.000 2.057 69 K HA -0.005 4.314 4.320 -0.001 0.000 0.206 69 K C 2.074 178.658 176.600 -0.027 0.000 1.050 69 K CA 1.406 57.669 56.287 -0.040 0.000 0.935 69 K CB -0.444 32.040 32.500 -0.028 0.000 0.715 69 K HN 0.566 nan 8.250 nan 0.000 0.439 70 A N 0.185 122.998 122.820 -0.011 0.000 2.172 70 A HA -0.059 4.261 4.320 -0.001 0.000 0.216 70 A C 1.806 179.386 177.584 -0.007 0.000 1.154 70 A CA 0.944 52.977 52.037 -0.007 0.000 0.701 70 A CB -0.273 18.727 19.000 -0.001 0.000 0.789 70 A HN 0.256 nan 8.150 nan 0.000 0.465 71 I N -0.839 119.729 120.570 -0.003 0.000 2.494 71 I HA -0.008 4.162 4.170 -0.001 0.000 0.250 71 I C 2.247 178.356 176.117 -0.012 0.000 1.112 71 I CA 0.938 62.241 61.300 0.005 0.000 1.438 71 I CB -0.146 37.881 38.000 0.046 0.000 1.111 71 I HN 0.171 nan 8.210 nan 0.000 0.431 72 R N -0.403 120.073 120.500 -0.039 0.000 2.323 72 R HA 0.067 4.407 4.340 -0.001 0.000 0.198 72 R C 1.907 178.184 176.300 -0.038 0.000 0.988 72 R CA 0.423 56.491 56.100 -0.053 0.000 1.041 72 R CB 0.096 30.335 30.300 -0.101 0.000 0.926 72 R HN 0.333 nan 8.270 nan 0.000 0.476 73 R N 0.344 120.826 120.500 -0.029 0.000 2.098 73 R HA 0.126 4.466 4.340 -0.001 0.000 0.203 73 R C 0.440 176.731 176.300 -0.014 0.000 1.166 73 R CA 0.216 56.303 56.100 -0.022 0.000 1.090 73 R CB 0.239 30.527 30.300 -0.021 0.000 0.992 73 R HN -0.100 nan 8.270 nan 0.000 0.477 74 K N 2.646 123.039 120.400 -0.012 0.000 2.243 74 K HA 0.053 4.372 4.320 -0.001 0.000 0.232 74 K C 0.200 176.793 176.600 -0.010 0.000 1.237 74 K CA 0.023 56.304 56.287 -0.010 0.000 1.161 74 K CB 0.451 32.945 32.500 -0.010 0.000 1.505 74 K HN 0.004 nan 8.250 nan 0.000 0.271 75 K N 0.296 120.691 120.400 -0.008 0.000 2.574 75 K HA -0.055 4.264 4.320 -0.001 0.000 0.193 75 K C 0.865 177.463 176.600 -0.003 0.000 1.035 75 K CA 0.846 57.129 56.287 -0.007 0.000 0.982 75 K CB 0.176 32.674 32.500 -0.003 0.000 0.795 75 K HN 0.263 nan 8.250 nan 0.000 0.491 76 T N -0.038 114.516 114.554 -0.001 0.000 2.985 76 T HA 0.205 4.555 4.350 -0.001 0.000 0.254 76 T C 0.674 175.373 174.700 -0.001 0.000 1.021 76 T CA -0.119 61.987 62.100 0.009 0.000 0.957 76 T CB 0.408 69.285 68.868 0.015 0.000 1.047 76 T HN 0.220 nan 8.240 nan 0.000 0.511 77 A N 2.722 125.534 122.820 -0.014 0.000 2.531 77 A HA 0.476 4.796 4.320 -0.001 0.000 0.236 77 A C 1.124 178.688 177.584 -0.033 0.000 1.062 77 A CA -0.322 51.701 52.037 -0.023 0.000 0.760 77 A CB -0.066 18.919 19.000 -0.024 0.000 0.995 77 A HN 0.525 nan 8.150 nan 0.000 0.501 81 L N 1.215 122.326 121.223 -0.187 0.000 2.012 81 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 81 L C 2.766 179.278 176.870 -0.596 0.000 1.073 81 L CA 2.321 57.006 54.840 -0.257 0.000 0.748 81 L CB -0.567 41.429 42.059 -0.105 0.000 0.891 81 L HN 0.521 nan 8.230 nan 0.000 0.431 82 A N -0.152 122.123 122.820 -0.908 0.000 1.902 82 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 82 A C 2.498 179.853 177.584 -0.383 0.000 1.181 82 A CA 1.784 53.263 52.037 -0.930 0.000 0.623 82 A CB -0.698 17.896 19.000 -0.677 0.000 0.818 82 A HN 0.421 nan 8.150 nan 0.000 0.443 83 A N -1.191 121.479 122.820 -0.250 0.000 1.930 83 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 83 A C 2.140 179.667 177.584 -0.095 0.000 1.175 83 A CA 1.989 53.950 52.037 -0.126 0.000 0.627 83 A CB -0.476 18.475 19.000 -0.082 0.000 0.815 83 A HN 0.516 nan 8.150 nan 0.000 0.443 84 Q N -0.041 119.694 119.800 -0.109 0.000 2.084 84 Q HA -0.049 4.291 4.340 -0.001 0.000 0.202 84 Q C 2.066 178.039 176.000 -0.044 0.000 0.978 84 Q CA 2.070 57.837 55.803 -0.060 0.000 0.844 84 Q CB -0.624 28.085 28.738 -0.048 0.000 0.898 84 Q HN 0.564 nan 8.270 nan 0.000 0.426 85 A N -0.211 122.568 122.820 -0.068 0.000 1.908 85 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 85 A C 2.226 179.815 177.584 0.007 0.000 1.181 85 A CA 1.895 53.932 52.037 -0.001 0.000 0.627 85 A CB -1.224 17.807 19.000 0.052 0.000 0.818 85 A HN 0.440 nan 8.150 nan 0.000 0.445 86 V N -0.425 119.481 119.914 -0.014 0.000 2.548 86 V HA -0.146 3.973 4.120 -0.001 0.000 0.249 86 V C 2.284 178.378 176.094 -0.000 0.000 1.055 86 V CA 2.874 65.174 62.300 -0.000 0.000 1.065 86 V CB -0.546 31.278 31.823 0.001 0.000 0.681 86 V HN 0.507 nan 8.190 nan 0.000 0.462 87 K N 1.965 122.361 120.400 -0.007 0.000 2.009 87 K HA -0.187 4.133 4.320 -0.001 0.000 0.210 87 K C 1.755 178.357 176.600 0.004 0.000 1.049 87 K CA 2.638 58.924 56.287 -0.002 0.000 0.929 87 K CB -1.138 31.361 32.500 -0.002 0.000 0.714 87 K HN 0.711 nan 8.250 nan 0.000 0.440 88 N N -0.839 117.865 118.700 0.007 0.000 2.573 88 N HA 0.009 4.748 4.740 -0.001 0.000 0.187 88 N C 0.501 176.019 175.510 0.014 0.000 1.107 88 N CA 0.542 53.599 53.050 0.013 0.000 0.918 88 N CB 0.079 38.578 38.487 0.019 0.000 0.966 88 N HN 0.513 nan 8.380 nan 0.000 0.448 89 G N 0.989 109.797 108.800 0.013 0.000 2.143 89 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.249 89 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.249 89 G C 0.550 175.461 174.900 0.018 0.000 0.981 89 G CA 0.255 45.363 45.100 0.013 0.000 0.665 89 G HN 0.451 nan 8.290 nan 0.000 0.528 90 E N -0.142 120.074 120.200 0.028 0.000 2.435 90 E HA 0.487 4.836 4.350 -0.001 0.000 0.195 90 E C 1.148 177.774 176.600 0.043 0.000 1.029 90 E CA 0.767 57.190 56.400 0.039 0.000 0.865 90 E CB 0.368 30.102 29.700 0.057 0.000 0.833 90 E HN 0.949 nan 8.360 nan 0.000 0.510 91 A N 0.363 123.206 122.820 0.038 0.000 2.515 91 A HA 0.269 4.589 4.320 -0.001 0.000 0.298 91 A C -0.523 177.074 177.584 0.021 0.000 1.059 91 A CA -0.743 51.316 52.037 0.036 0.000 0.698 91 A CB 1.338 20.377 19.000 0.065 0.000 1.289 91 A HN -0.073 nan 8.150 nan 0.000 0.404 92 D N 0.352 120.760 120.400 0.013 0.000 2.305 92 D HA 0.329 4.968 4.640 -0.001 0.000 0.206 92 D C 0.709 177.025 176.300 0.027 0.000 0.974 92 D CA 1.682 55.687 54.000 0.010 0.000 0.871 92 D CB 0.608 41.402 40.800 -0.010 0.000 0.947 92 D HN 0.790 nan 8.370 nan 0.000 0.516 93 A N 0.347 123.193 122.820 0.044 0.000 2.610 93 A HA 0.596 4.916 4.320 -0.001 0.000 0.291 93 A C -1.725 175.916 177.584 0.095 0.000 1.086 93 A CA -0.577 51.506 52.037 0.075 0.000 0.677 93 A CB 2.240 21.296 19.000 0.093 0.000 1.278 93 A HN 0.027 nan 8.150 nan 0.000 0.414 94 I N 0.857 121.497 120.570 0.117 0.000 2.722 94 I HA 0.791 4.960 4.170 -0.001 0.000 0.295 94 I C -1.964 174.275 176.117 0.204 0.000 1.161 94 I CA -0.932 60.424 61.300 0.093 0.000 1.032 94 I CB 1.916 39.912 38.000 -0.007 0.000 1.244 94 I HN 0.925 nan 8.210 nan 0.000 0.421 95 F N 4.401 124.383 119.950 0.053 0.000 2.626 95 F HA 0.826 5.352 4.527 -0.001 0.000 0.311 95 F C -1.155 174.665 175.800 0.034 0.000 1.088 95 F CA -0.827 57.201 58.000 0.047 0.000 0.949 95 F CB 1.748 40.787 39.000 0.065 0.000 1.322 95 F HN 0.407 nan 8.300 nan 0.000 0.461 96 S N 0.772 116.556 115.700 0.139 0.000 2.543 96 S HA 0.689 5.158 4.470 -0.001 0.000 0.271 96 S C -0.330 174.351 174.600 0.135 0.000 1.148 96 S CA -0.065 58.148 58.200 0.022 0.000 0.914 96 S CB 1.536 64.722 63.200 -0.025 0.000 1.096 96 S HN 1.467 nan 8.310 nan 0.000 0.471 97 A N 3.256 126.133 122.820 0.096 0.000 2.345 97 A HA 0.575 4.894 4.320 -0.001 0.000 0.225 97 A C 1.090 178.683 177.584 0.014 0.000 1.243 97 A CA 0.402 52.473 52.037 0.056 0.000 0.875 97 A CB -0.752 18.259 19.000 0.018 0.000 0.929 97 A HN 1.007 nan 8.150 nan 0.000 0.502 98 G N -0.188 108.617 108.800 0.009 0.000 2.516 98 G HA2 0.151 4.111 3.960 -0.001 0.000 0.276 98 G HA3 0.151 4.111 3.960 -0.001 0.000 0.276 98 G C 0.182 175.087 174.900 0.009 0.000 1.390 98 G CA -0.643 44.456 45.100 -0.001 0.000 1.050 98 G HN 0.389 nan 8.290 nan 0.000 0.519 99 N N -0.603 118.101 118.700 0.006 0.000 2.357 99 N HA -0.050 4.690 4.740 -0.001 0.000 0.257 99 N C 1.460 176.980 175.510 0.016 0.000 1.250 99 N CA 0.432 53.489 53.050 0.011 0.000 0.862 99 N CB 0.644 39.137 38.487 0.009 0.000 1.066 99 N HN 0.315 nan 8.380 nan 0.000 0.468 100 T N 3.251 117.816 114.554 0.019 0.000 2.674 100 T HA -0.096 4.254 4.350 -0.001 0.000 0.265 100 T C 1.806 176.517 174.700 0.018 0.000 1.039 100 T CA 1.469 63.581 62.100 0.020 0.000 1.150 100 T CB -0.588 68.291 68.868 0.018 0.000 0.864 100 T HN 0.762 nan 8.240 nan 0.000 0.427 101 G N 1.289 110.102 108.800 0.021 0.000 2.476 101 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.218 101 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.218 101 G C 1.817 176.738 174.900 0.034 0.000 1.164 101 G CA 1.081 46.198 45.100 0.028 0.000 0.768 101 G HN 0.601 nan 8.290 nan 0.000 0.560 102 A N 0.084 122.921 122.820 0.028 0.000 1.930 102 A HA 0.194 4.513 4.320 -0.001 0.000 0.217 102 A C 2.357 179.957 177.584 0.026 0.000 1.175 102 A CA 1.156 53.211 52.037 0.030 0.000 0.627 102 A CB -0.342 18.668 19.000 0.017 0.000 0.815 102 A HN 0.353 nan 8.150 nan 0.000 0.443 103 L N -0.891 120.341 121.223 0.016 0.000 2.093 103 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 103 L C 2.312 179.185 176.870 0.004 0.000 1.085 103 L CA 1.054 55.900 54.840 0.009 0.000 0.755 103 L CB -0.383 41.684 42.059 0.014 0.000 0.904 103 L HN 0.300 nan 8.230 nan 0.000 0.435 104 L N 0.085 121.310 121.223 0.004 0.000 2.012 104 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 104 L C 2.851 179.704 176.870 -0.029 0.000 1.073 104 L CA 2.127 56.957 54.840 -0.017 0.000 0.748 104 L CB -1.424 40.630 42.059 -0.008 0.000 0.891 104 L HN 0.215 nan 8.230 nan 0.000 0.431 105 A N -0.815 122.030 122.820 0.041 0.000 1.877 105 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 105 A C 2.483 180.152 177.584 0.142 0.000 1.186 105 A CA 2.047 54.176 52.037 0.153 0.000 0.620 105 A CB -1.038 18.092 19.000 0.217 0.000 0.822 105 A HN 0.410 nan 8.150 nan 0.000 0.443 106 A N -0.589 122.277 122.820 0.077 0.000 1.908 106 A HA 0.096 4.415 4.320 -0.001 0.000 0.218 106 A C 2.413 180.002 177.584 0.008 0.000 1.181 106 A CA 2.069 54.135 52.037 0.048 0.000 0.627 106 A CB -1.405 17.601 19.000 0.010 0.000 0.818 106 A HN 0.744 nan 8.150 nan 0.000 0.445 107 G N -0.471 108.314 108.800 -0.026 0.000 2.433 107 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.216 107 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.216 107 G C 1.602 176.437 174.900 -0.108 0.000 1.186 107 G CA 0.907 45.976 45.100 -0.051 0.000 0.779 107 G HN 0.400 nan 8.290 nan 0.000 0.543 108 L N -0.875 120.220 121.223 -0.213 0.000 1.994 108 L HA 0.001 4.340 4.340 -0.001 0.000 0.208 108 L C 2.780 179.409 176.870 -0.401 0.000 1.071 108 L CA 1.586 56.172 54.840 -0.424 0.000 0.745 108 L CB -0.229 41.362 42.059 -0.780 0.000 0.892 108 L HN 0.300 nan 8.230 nan 0.000 0.431 109 F N -1.102 118.836 119.950 -0.021 0.000 2.387 109 F HA -0.020 4.506 4.527 -0.001 0.000 0.294 109 F C 2.149 177.936 175.800 -0.022 0.000 1.093 109 F CA 0.406 58.394 58.000 -0.021 0.000 1.420 109 F CB 0.132 39.121 39.000 -0.018 0.000 1.086 109 F HN -0.019 nan 8.300 nan 0.000 0.531 110 I N -1.369 119.274 120.570 0.122 0.000 2.681 110 I HA -0.101 4.069 4.170 -0.001 0.000 0.247 110 I C 2.120 178.248 176.117 0.018 0.000 1.091 110 I CA 0.386 61.721 61.300 0.059 0.000 1.442 110 I CB -0.458 37.562 38.000 0.034 0.000 1.219 110 I HN -0.198 nan 8.210 nan 0.000 0.451 111 V N 0.728 120.640 119.914 -0.003 0.000 2.307 111 V HA 0.067 4.186 4.120 -0.001 0.000 0.245 111 V C 1.073 177.153 176.094 -0.024 0.000 1.045 111 V CA 1.364 63.655 62.300 -0.015 0.000 1.024 111 V CB -1.246 30.566 31.823 -0.018 0.000 0.651 111 V HN 0.701 nan 8.190 nan 0.000 0.449 112 G N 0.836 109.608 108.800 -0.046 0.000 2.690 112 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.686 112 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.686 112 G C -0.286 174.563 174.900 -0.084 0.000 1.277 112 G CA -0.247 44.815 45.100 -0.062 0.000 0.799 112 G HN 0.697 nan 8.290 nan 0.000 0.613 113 R N 1.652 122.088 120.500 -0.107 0.000 2.500 113 R HA 0.574 4.914 4.340 -0.001 0.000 0.275 113 R C 0.550 176.780 176.300 -0.116 0.000 1.051 113 R CA -0.781 55.242 56.100 -0.128 0.000 1.088 113 R CB 0.681 30.887 30.300 -0.158 0.000 1.063 113 R HN 0.634 nan 8.270 nan 0.000 0.511 114 I N 2.441 122.925 120.570 -0.143 0.000 2.845 114 I HA -0.143 4.026 4.170 -0.001 0.000 0.296 114 I C 1.035 177.073 176.117 -0.132 0.000 1.216 114 I CA 0.457 61.678 61.300 -0.132 0.000 1.438 114 I CB 0.239 38.134 38.000 -0.175 0.000 1.342 114 I HN 0.610 nan 8.210 nan 0.000 0.577 115 K N 7.177 127.531 120.400 -0.078 0.000 2.368 115 K HA 0.109 4.429 4.320 -0.001 0.000 0.282 115 K C 0.412 176.974 176.600 -0.064 0.000 1.035 115 K CA -0.127 56.123 56.287 -0.063 0.000 0.973 115 K CB 0.495 32.976 32.500 -0.031 0.000 0.957 115 K HN 0.737 nan 8.250 nan 0.000 0.474 116 N N 0.005 118.657 118.700 -0.080 0.000 2.984 116 N HA -0.183 4.556 4.740 -0.001 0.000 0.227 116 N C -0.410 174.962 175.510 -0.231 0.000 0.903 116 N CA 1.106 54.110 53.050 -0.077 0.000 0.995 116 N CB -1.464 37.045 38.487 0.038 0.000 1.065 116 N HN 0.540 nan 8.380 nan 0.000 0.585 117 V N 1.145 120.842 119.914 -0.361 0.000 2.432 117 V HA 0.209 4.329 4.120 -0.001 0.000 0.271 117 V C 1.390 177.320 176.094 -0.274 0.000 1.046 117 V CA -0.045 61.991 62.300 -0.440 0.000 0.945 117 V CB 1.207 32.691 31.823 -0.565 0.000 0.992 117 V HN 0.079 nan 8.190 nan 0.000 0.471 118 E N 5.503 125.552 120.200 -0.252 0.000 2.028 118 E HA 0.057 4.407 4.350 -0.001 0.000 0.190 118 E C 0.111 176.525 176.600 -0.310 0.000 0.984 118 E CA 0.850 57.111 56.400 -0.231 0.000 0.800 118 E CB 0.184 29.780 29.700 -0.175 0.000 0.758 118 E HN 0.682 nan 8.360 nan 0.000 0.448 119 R N 1.407 121.664 120.500 -0.406 0.000 2.502 119 R HA 0.343 4.682 4.340 -0.001 0.000 0.300 119 R C -2.580 173.662 176.300 -0.097 0.000 0.984 119 R CA -2.142 53.778 56.100 -0.300 0.000 0.882 119 R CB 1.527 31.569 30.300 -0.430 0.000 1.180 119 R HN 0.037 nan 8.270 nan 0.000 0.444 120 P HA 0.058 nan 4.420 nan 0.000 0.268 120 P C -0.022 177.313 177.300 0.058 0.000 1.205 120 P CA -0.030 63.060 63.100 -0.017 0.000 0.771 120 P CB 0.805 32.459 31.700 -0.077 0.000 0.858 121 G N 2.536 111.356 108.800 0.034 0.000 2.461 121 G HA2 0.508 4.468 3.960 -0.001 0.000 0.323 121 G HA3 0.508 4.468 3.960 -0.001 0.000 0.323 121 G C -0.633 174.165 174.900 -0.169 0.000 1.229 121 G CA -0.675 44.290 45.100 -0.225 0.000 0.941 121 G HN 0.478 nan 8.290 nan 0.000 0.477 125 T N 3.311 117.666 114.554 -0.332 0.000 2.779 125 T HA 0.494 4.844 4.350 -0.001 0.000 0.296 125 T C -0.092 174.304 174.700 -0.507 0.000 0.938 125 T CA 0.049 61.917 62.100 -0.386 0.000 1.119 125 T CB -0.268 68.453 68.868 -0.244 0.000 0.891 125 T HN 0.323 nan 8.240 nan 0.000 0.526 126 L N 4.873 125.608 121.223 -0.813 0.000 2.304 126 L HA 0.551 4.891 4.340 -0.001 0.000 0.268 126 L C -2.224 174.439 176.870 -0.345 0.000 1.010 126 L CA -2.995 51.355 54.840 -0.816 0.000 0.813 126 L CB 1.472 42.810 42.059 -1.203 0.000 1.315 126 L HN 0.326 nan 8.230 nan 0.000 0.445 127 P HA 0.127 nan 4.420 nan 0.000 0.272 127 P C -0.892 176.542 177.300 0.224 0.000 1.223 127 P CA -0.201 62.970 63.100 0.117 0.000 0.784 127 P CB 1.017 32.793 31.700 0.128 0.000 0.923 131 E N 1.389 121.606 120.200 0.029 0.000 2.675 131 E HA 0.246 4.596 4.350 -0.001 0.000 0.236 131 E C -2.140 174.492 176.600 0.054 0.000 1.059 131 E CA -1.401 55.019 56.400 0.034 0.000 0.775 131 E CB 2.442 32.159 29.700 0.029 0.000 1.356 131 E HN 0.127 nan 8.360 nan 0.000 0.403 132 P HA -0.012 nan 4.420 nan 0.000 0.230 132 P C 0.164 177.523 177.300 0.098 0.000 1.158 132 P CA 0.684 63.822 63.100 0.065 0.000 0.769 132 P CB 0.517 32.230 31.700 0.023 0.000 0.807 133 D N -0.723 119.728 120.400 0.084 0.000 2.368 133 D HA 0.143 4.782 4.640 -0.001 0.000 0.218 133 D C 0.374 176.732 176.300 0.097 0.000 1.112 133 D CA 0.327 54.386 54.000 0.099 0.000 0.834 133 D CB 0.310 41.141 40.800 0.052 0.000 0.953 133 D HN 0.197 nan 8.370 nan 0.000 0.505 134 K N -0.559 119.890 120.400 0.082 0.000 2.340 134 K HA 0.784 5.104 4.320 -0.001 0.000 0.244 134 K C 0.016 176.595 176.600 -0.036 0.000 0.973 134 K CA -0.928 55.375 56.287 0.027 0.000 0.828 134 K CB 2.619 35.136 32.500 0.028 0.000 1.226 134 K HN 0.017 nan 8.250 nan 0.000 0.437 135 G N 0.543 109.303 108.800 -0.068 0.000 2.606 135 G HA2 0.632 4.591 3.960 -0.001 0.000 0.300 135 G HA3 0.632 4.591 3.960 -0.001 0.000 0.300 135 G C -1.953 172.990 174.900 0.072 0.000 1.360 135 G CA -0.868 44.173 45.100 -0.100 0.000 0.783 135 G HN 0.512 nan 8.290 nan 0.000 0.484 136 F N -0.355 119.505 119.950 -0.151 0.000 2.581 136 F HA 0.711 5.237 4.527 -0.001 0.000 0.311 136 F C -0.823 174.904 175.800 -0.122 0.000 1.113 136 F CA -1.233 56.703 58.000 -0.106 0.000 0.935 136 F CB 1.783 40.733 39.000 -0.083 0.000 1.232 136 F HN 0.337 nan 8.300 nan 0.000 0.445 140 D N 1.949 122.071 120.400 -0.463 0.000 2.264 140 D HA 0.447 5.087 4.640 -0.001 0.000 0.250 140 D C 0.303 176.495 176.300 -0.180 0.000 1.113 140 D CA -0.127 53.621 54.000 -0.420 0.000 0.871 140 D CB 1.740 42.321 40.800 -0.366 0.000 1.167 140 D HN 0.724 nan 8.370 nan 0.000 0.447 141 L N 2.729 123.852 121.223 -0.167 0.000 2.628 141 L HA 0.367 4.707 4.340 -0.001 0.000 0.229 141 L C 1.259 178.077 176.870 -0.087 0.000 1.137 141 L CA 0.155 54.923 54.840 -0.120 0.000 0.909 141 L CB 0.266 42.241 42.059 -0.139 0.000 1.137 141 L HN 0.740 nan 8.230 nan 0.000 0.470 142 G N -1.317 107.441 108.800 -0.070 0.000 2.665 142 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.220 142 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.220 142 G C 0.796 175.687 174.900 -0.014 0.000 1.002 142 G CA 0.004 45.084 45.100 -0.034 0.000 0.893 142 G HN 0.155 nan 8.290 nan 0.000 0.586 143 A N -0.014 122.790 122.820 -0.027 0.000 1.972 143 A HA 0.176 4.495 4.320 -0.001 0.000 0.219 143 A C 1.099 178.693 177.584 0.017 0.000 1.169 143 A CA 1.342 53.370 52.037 -0.015 0.000 0.635 143 A CB -0.107 18.872 19.000 -0.034 0.000 0.810 143 A HN 0.415 nan 8.150 nan 0.000 0.446 144 N N -2.644 116.086 118.700 0.049 0.000 2.265 144 N HA 0.536 5.275 4.740 -0.001 0.000 0.300 144 N C 0.096 175.684 175.510 0.130 0.000 1.148 144 N CA 0.326 53.428 53.050 0.086 0.000 0.772 144 N CB 2.038 40.594 38.487 0.114 0.000 1.434 144 N HN 0.087 nan 8.380 nan 0.000 0.481 145 A N 0.121 123.029 122.820 0.148 0.000 2.288 145 A HA 0.200 4.520 4.320 -0.001 0.000 0.216 145 A C 0.004 177.696 177.584 0.180 0.000 1.199 145 A CA 0.606 52.778 52.037 0.224 0.000 0.891 145 A CB 0.374 19.506 19.000 0.219 0.000 0.923 145 A HN 0.557 nan 8.150 nan 0.000 0.500 146 D N -0.338 120.143 120.400 0.135 0.000 2.732 146 D HA 0.398 5.038 4.640 -0.001 0.000 0.229 146 D C -1.383 175.016 176.300 0.163 0.000 1.152 146 D CA -0.332 53.734 54.000 0.110 0.000 0.854 146 D CB 1.562 42.400 40.800 0.063 0.000 1.590 146 D HN 0.128 nan 8.370 nan 0.000 0.468 147 N N 0.730 119.526 118.700 0.161 0.000 2.416 147 N HA 0.311 5.050 4.740 -0.001 0.000 0.276 147 N C -0.913 174.597 175.510 0.001 0.000 1.261 147 N CA -0.537 52.657 53.050 0.241 0.000 0.790 147 N CB 2.753 41.410 38.487 0.284 0.000 1.554 147 N HN 0.145 nan 8.380 nan 0.000 0.481 148 K N 0.731 120.909 120.400 -0.370 0.000 2.123 148 K HA 0.410 4.730 4.320 -0.001 0.000 0.248 148 K C -1.623 174.756 176.600 -0.368 0.000 0.969 148 K CA -1.685 54.312 56.287 -0.483 0.000 0.882 148 K CB 1.271 33.322 32.500 -0.749 0.000 1.080 148 K HN 0.141 nan 8.250 nan 0.000 0.441 149 P HA -0.260 nan 4.420 nan 0.000 0.216 149 P C 0.792 177.997 177.300 -0.158 0.000 1.150 149 P CA 1.369 64.388 63.100 -0.135 0.000 0.843 149 P CB 0.170 31.816 31.700 -0.090 0.000 0.787 150 E N -0.608 119.469 120.200 -0.205 0.000 2.204 150 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 150 E C 1.660 178.185 176.600 -0.124 0.000 0.989 150 E CA 1.367 57.682 56.400 -0.143 0.000 0.824 150 E CB -1.471 28.168 29.700 -0.102 0.000 0.756 150 E HN 0.505 nan 8.360 nan 0.000 0.477 151 H N 0.228 119.153 119.070 -0.242 0.000 2.389 151 H HA -0.006 4.549 4.556 -0.001 0.000 0.299 151 H C 1.872 176.749 175.328 -0.752 0.000 1.081 151 H CA 0.688 56.440 56.048 -0.493 0.000 1.345 151 H CB 0.177 29.649 29.762 -0.484 0.000 1.393 151 H HN 0.040 nan 8.280 nan 0.000 0.520 152 L N 0.234 121.291 121.223 -0.277 0.000 2.217 152 L HA -0.118 4.221 4.340 -0.001 0.000 0.211 152 L C 2.282 179.126 176.870 -0.044 0.000 1.107 152 L CA 0.793 55.579 54.840 -0.089 0.000 0.783 152 L CB -0.264 41.825 42.059 0.051 0.000 0.919 152 L HN 0.151 nan 8.230 nan 0.000 0.442 153 V N -0.928 118.935 119.914 -0.085 0.000 2.358 153 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 153 V C 2.424 178.535 176.094 0.028 0.000 1.047 153 V CA 1.248 63.524 62.300 -0.041 0.000 1.035 153 V CB -0.558 31.239 31.823 -0.044 0.000 0.658 153 V HN 0.472 nan 8.190 nan 0.000 0.452 154 Q N -1.159 118.634 119.800 -0.012 0.000 2.297 154 Q HA -0.104 4.236 4.340 -0.001 0.000 0.204 154 Q C 2.096 178.173 176.000 0.127 0.000 0.962 154 Q CA 1.189 57.027 55.803 0.059 0.000 0.879 154 Q CB -0.411 28.287 28.738 -0.066 0.000 0.947 154 Q HN 0.670 nan 8.270 nan 0.000 0.462 155 Y N 0.815 121.154 120.300 0.066 0.000 2.242 155 Y HA -0.024 4.525 4.550 -0.001 0.000 0.291 155 Y C 2.411 178.372 175.900 0.101 0.000 1.137 155 Y CA 0.366 58.511 58.100 0.075 0.000 1.181 155 Y CB -1.017 37.485 38.460 0.069 0.000 0.989 155 Y HN 0.106 nan 8.280 nan 0.000 0.527 156 A N -0.385 122.583 122.820 0.246 0.000 1.898 156 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 156 A C 2.494 180.184 177.584 0.176 0.000 1.181 156 A CA 1.848 53.993 52.037 0.181 0.000 0.620 156 A CB -1.106 17.959 19.000 0.109 0.000 0.819 156 A HN 0.215 nan 8.150 nan 0.000 0.442 157 V N 0.221 120.231 119.914 0.161 0.000 2.270 157 V HA -0.259 3.861 4.120 -0.001 0.000 0.245 157 V C 2.589 178.841 176.094 0.264 0.000 1.043 157 V CA 1.985 64.369 62.300 0.139 0.000 1.014 157 V CB -0.892 30.910 31.823 -0.036 0.000 0.645 157 V HN 0.571 nan 8.190 nan 0.000 0.447 158 L N 0.476 121.841 121.223 0.235 0.000 1.990 158 L HA -0.150 4.189 4.340 -0.001 0.000 0.213 158 L C 2.712 179.913 176.870 0.552 0.000 1.072 158 L CA 2.026 57.048 54.840 0.303 0.000 0.755 158 L CB -1.390 40.784 42.059 0.191 0.000 0.889 158 L HN 0.479 nan 8.230 nan 0.000 0.432 159 G N -0.878 108.149 108.800 0.379 0.000 2.446 159 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.217 159 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.217 159 G C 1.732 176.799 174.900 0.278 0.000 1.168 159 G CA 1.068 46.334 45.100 0.277 0.000 0.771 159 G HN 0.369 nan 8.290 nan 0.000 0.551 160 S N 0.450 116.298 115.700 0.246 0.000 2.368 160 S HA -0.055 4.415 4.470 -0.001 0.000 0.225 160 S C 1.993 176.672 174.600 0.131 0.000 1.030 160 S CA 1.041 59.330 58.200 0.149 0.000 0.999 160 S CB -0.393 62.853 63.200 0.077 0.000 0.844 160 S HN 0.367 nan 8.310 nan 0.000 0.459 161 F N 0.010 120.036 119.950 0.127 0.000 2.134 161 F HA -0.103 4.424 4.527 -0.001 0.000 0.299 161 F C 2.243 178.152 175.800 0.182 0.000 1.097 161 F CA 1.393 59.475 58.000 0.137 0.000 1.264 161 F CB -0.467 38.621 39.000 0.147 0.000 1.001 161 F HN 0.193 nan 8.300 nan 0.000 0.479 162 Y N 0.293 120.789 120.300 0.325 0.000 2.145 162 Y HA -0.210 4.339 4.550 -0.001 0.000 0.286 162 Y C 2.364 178.278 175.900 0.024 0.000 1.145 162 Y CA 1.351 59.509 58.100 0.096 0.000 1.148 162 Y CB -0.627 37.732 38.460 -0.168 0.000 0.981 162 Y HN -0.010 nan 8.280 nan 0.000 0.507 163 A N -0.165 122.765 122.820 0.183 0.000 1.902 163 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 163 A C 2.192 179.762 177.584 -0.022 0.000 1.181 163 A CA 1.921 54.002 52.037 0.072 0.000 0.623 163 A CB -0.807 18.248 19.000 0.092 0.000 0.818 163 A HN 0.625 nan 8.150 nan 0.000 0.443 164 E N -0.573 119.610 120.200 -0.028 0.000 2.046 164 E HA -0.172 4.177 4.350 -0.001 0.000 0.190 164 E C 1.739 178.290 176.600 -0.081 0.000 0.982 164 E CA 1.202 57.557 56.400 -0.074 0.000 0.800 164 E CB 0.054 29.672 29.700 -0.136 0.000 0.756 164 E HN 0.363 nan 8.360 nan 0.000 0.449 165 K N -0.140 120.219 120.400 -0.069 0.000 2.166 165 K HA 0.033 4.352 4.320 -0.001 0.000 0.201 165 K C 2.101 178.632 176.600 -0.115 0.000 1.052 165 K CA 0.572 56.827 56.287 -0.053 0.000 0.969 165 K CB -0.321 32.201 32.500 0.037 0.000 0.761 165 K HN 0.091 nan 8.250 nan 0.000 0.459 166 V N 1.281 121.043 119.914 -0.253 0.000 2.599 166 V HA 0.007 4.127 4.120 -0.001 0.000 0.245 166 V C 1.844 177.767 176.094 -0.284 0.000 1.046 166 V CA 1.186 63.253 62.300 -0.389 0.000 1.065 166 V CB -0.279 30.981 31.823 -0.938 0.000 0.703 166 V HN 0.219 nan 8.190 nan 0.000 0.464 167 R N 0.000 120.351 120.500 -0.249 0.000 2.397 167 R HA 0.229 4.568 4.340 -0.001 0.000 0.241 167 R C 0.156 176.417 176.300 -0.064 0.000 0.914 167 R CA -0.018 56.005 56.100 -0.128 0.000 1.071 167 R CB 0.210 30.453 30.300 -0.095 0.000 1.116 167 R HN 0.503 nan 8.270 nan 0.000 0.524 168 N N 0.369 119.028 118.700 -0.068 0.000 2.741 168 N HA -0.134 4.606 4.740 -0.001 0.000 0.250 168 N C -0.753 174.738 175.510 -0.032 0.000 1.115 168 N CA 0.771 53.796 53.050 -0.042 0.000 0.724 168 N CB -1.454 37.019 38.487 -0.024 0.000 1.090 168 N HN -0.020 nan 8.380 nan 0.000 0.558 169 V N 1.084 120.978 119.914 -0.034 0.000 2.368 169 V HA 0.138 4.258 4.120 -0.001 0.000 0.266 169 V C 0.794 176.870 176.094 -0.030 0.000 1.045 169 V CA -0.325 61.962 62.300 -0.022 0.000 0.899 169 V CB 1.590 33.409 31.823 -0.007 0.000 1.006 169 V HN 0.152 nan 8.190 nan 0.000 0.470 170 Q N 4.643 124.426 119.800 -0.028 0.000 2.314 170 Q HA 0.214 4.553 4.340 -0.001 0.000 0.258 170 Q C 0.562 176.543 176.000 -0.031 0.000 0.954 170 Q CA 0.240 56.023 55.803 -0.035 0.000 0.890 170 Q CB 0.219 28.940 28.738 -0.028 0.000 1.210 170 Q HN 0.726 nan 8.270 nan 0.000 0.410 171 N N 3.323 121.998 118.700 -0.042 0.000 2.669 171 N HA -0.134 4.605 4.740 -0.001 0.000 0.266 171 N C -2.529 172.970 175.510 -0.019 0.000 1.024 171 N CA 0.455 53.485 53.050 -0.034 0.000 0.766 171 N CB -0.295 38.178 38.487 -0.024 0.000 0.898 171 N HN 0.408 nan 8.380 nan 0.000 0.548 172 P HA 0.036 nan 4.420 nan 0.000 0.267 172 P C -0.316 176.996 177.300 0.021 0.000 1.205 172 P CA 0.320 63.424 63.100 0.007 0.000 0.765 172 P CB 0.471 32.183 31.700 0.020 0.000 0.828 173 R N 1.858 122.368 120.500 0.016 0.000 2.370 173 R HA 0.271 4.611 4.340 -0.001 0.000 0.309 173 R C -0.230 176.094 176.300 0.040 0.000 1.059 173 R CA -0.423 55.682 56.100 0.009 0.000 0.981 173 R CB 0.164 30.451 30.300 -0.020 0.000 0.972 173 R HN 0.295 nan 8.270 nan 0.000 0.437 174 V N 3.020 122.978 119.914 0.074 0.000 2.383 174 V HA 0.413 4.532 4.120 -0.001 0.000 0.275 174 V C 0.744 176.915 176.094 0.130 0.000 1.036 174 V CA -0.590 61.798 62.300 0.148 0.000 0.889 174 V CB 1.575 33.537 31.823 0.231 0.000 0.985 174 V HN 0.924 nan 8.190 nan 0.000 0.459 175 G N 3.905 112.771 108.800 0.111 0.000 2.388 175 G HA2 0.597 4.557 3.960 -0.001 0.000 0.330 175 G HA3 0.597 4.557 3.960 -0.001 0.000 0.330 175 G C -1.238 173.790 174.900 0.213 0.000 1.142 175 G CA -0.639 44.508 45.100 0.077 0.000 0.908 175 G HN 0.589 nan 8.290 nan 0.000 0.473 176 L N 2.783 124.188 121.223 0.304 0.000 2.265 176 L HA 0.491 4.831 4.340 -0.001 0.000 0.288 176 L C -0.080 176.909 176.870 0.199 0.000 1.058 176 L CA -0.953 54.068 54.840 0.303 0.000 0.809 176 L CB 1.243 43.565 42.059 0.438 0.000 1.179 176 L HN 0.394 nan 8.230 nan 0.000 0.429 177 L N 6.518 127.835 121.223 0.156 0.000 2.477 177 L HA 0.324 4.664 4.340 -0.001 0.000 0.272 177 L C -0.304 176.640 176.870 0.124 0.000 1.157 177 L CA 0.890 55.799 54.840 0.115 0.000 0.889 177 L CB -0.375 41.744 42.059 0.100 0.000 1.158 177 L HN 0.818 nan 8.230 nan 0.000 0.473 178 N N 2.049 120.811 118.700 0.104 0.000 2.774 178 N HA 0.301 5.040 4.740 -0.001 0.000 0.264 178 N C 0.030 175.579 175.510 0.064 0.000 1.415 178 N CA -0.407 52.703 53.050 0.099 0.000 0.815 178 N CB 1.405 39.969 38.487 0.129 0.000 1.514 178 N HN 0.617 nan 8.380 nan 0.000 0.523 179 N N -0.618 118.113 118.700 0.052 0.000 2.398 179 N HA 0.210 4.949 4.740 -0.001 0.000 0.188 179 N C 0.388 175.910 175.510 0.020 0.000 1.122 179 N CA 0.079 53.150 53.050 0.034 0.000 0.866 179 N CB 0.316 38.822 38.487 0.031 0.000 0.970 179 N HN 0.565 nan 8.380 nan 0.000 0.462 180 G N -1.423 107.389 108.800 0.020 0.000 2.430 180 G HA2 0.296 4.256 3.960 -0.001 0.000 0.300 180 G HA3 0.296 4.256 3.960 -0.001 0.000 0.300 180 G C 0.069 174.974 174.900 0.009 0.000 1.330 180 G CA -0.071 45.033 45.100 0.006 0.000 0.813 180 G HN 0.060 nan 8.290 nan 0.000 0.487 181 T N -1.984 112.568 114.554 -0.003 0.000 3.035 181 T HA 0.226 4.576 4.350 -0.001 0.000 0.259 181 T C 0.840 175.528 174.700 -0.021 0.000 1.078 181 T CA 0.623 62.723 62.100 0.001 0.000 1.132 181 T CB 0.165 69.029 68.868 -0.006 0.000 0.900 181 T HN 0.404 nan 8.240 nan 0.000 0.480 182 E N 1.791 121.958 120.200 -0.054 0.000 2.415 182 E HA 0.005 4.354 4.350 -0.001 0.000 0.262 182 E C 0.541 177.000 176.600 -0.235 0.000 1.038 182 E CA 0.066 56.402 56.400 -0.106 0.000 0.921 182 E CB 0.587 30.236 29.700 -0.085 0.000 0.950 182 E HN 0.508 nan 8.360 nan 0.000 0.438 183 E N 1.208 121.179 120.200 -0.380 0.000 2.510 183 E HA -0.119 4.230 4.350 -0.001 0.000 0.202 183 E C 1.049 177.304 176.600 -0.575 0.000 1.072 183 E CA 0.526 56.402 56.400 -0.875 0.000 0.883 183 E CB 0.204 29.424 29.700 -0.800 0.000 0.818 183 E HN 0.312 nan 8.360 nan 0.000 0.548 184 T N -0.367 114.016 114.554 -0.286 0.000 2.964 184 T HA 0.029 4.379 4.350 -0.001 0.000 0.250 184 T C -0.504 174.140 174.700 -0.093 0.000 0.982 184 T CA -0.087 61.914 62.100 -0.164 0.000 0.959 184 T CB 0.268 69.067 68.868 -0.116 0.000 1.141 184 T HN -0.080 nan 8.240 nan 0.000 0.494 185 K N 0.839 121.197 120.400 -0.070 0.000 5.317 185 K HA 0.123 4.442 4.320 -0.001 0.000 0.733 185 K C -0.275 176.299 176.600 -0.043 0.000 1.375 185 K CA 0.947 57.193 56.287 -0.068 0.000 1.538 185 K CB -1.546 30.894 32.500 -0.099 0.000 2.164 185 K HN 0.890 nan 8.250 nan 0.000 0.332 186 G N 0.456 109.250 108.800 -0.010 0.000 2.355 186 G HA2 0.253 4.212 3.960 -0.001 0.000 0.619 186 G HA3 0.253 4.212 3.960 -0.001 0.000 0.619 186 G C -0.375 174.536 174.900 0.017 0.000 1.337 186 G CA 0.066 45.177 45.100 0.018 0.000 0.993 186 G HN 1.407 nan 8.290 nan 0.000 0.599 187 S N -0.405 115.314 115.700 0.030 0.000 2.641 187 S HA 0.492 4.961 4.470 -0.001 0.000 0.261 187 S C 1.700 176.312 174.600 0.019 0.000 1.257 187 S CA 0.825 59.038 58.200 0.023 0.000 0.983 187 S CB 1.380 64.598 63.200 0.029 0.000 0.990 187 S HN 1.503 nan 8.310 nan 0.000 0.572 188 E N 0.622 120.828 120.200 0.010 0.000 2.048 188 E HA -0.279 4.071 4.350 -0.001 0.000 0.202 188 E C 1.905 178.511 176.600 0.010 0.000 1.021 188 E CA 1.795 58.198 56.400 0.004 0.000 0.825 188 E CB -0.966 28.732 29.700 -0.004 0.000 0.756 188 E HN 0.599 nan 8.360 nan 0.000 0.454 189 L N 2.075 123.306 121.223 0.013 0.000 1.989 189 L HA -0.167 4.173 4.340 -0.001 0.000 0.211 189 L C 2.737 179.630 176.870 0.039 0.000 1.071 189 L CA 3.624 58.473 54.840 0.015 0.000 0.749 189 L CB -1.314 40.760 42.059 0.023 0.000 0.890 189 L HN 0.491 nan 8.230 nan 0.000 0.431 190 T N -4.118 110.474 114.554 0.063 0.000 3.023 190 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 190 T C 1.934 176.710 174.700 0.128 0.000 1.093 190 T CA 1.082 63.244 62.100 0.104 0.000 1.129 190 T CB -0.250 68.691 68.868 0.122 0.000 0.899 190 T HN 0.229 nan 8.240 nan 0.000 0.491 191 K N 1.218 121.665 120.400 0.077 0.000 2.026 191 K HA 0.065 4.384 4.320 -0.001 0.000 0.208 191 K C 2.502 179.161 176.600 0.097 0.000 1.048 191 K CA 1.302 57.630 56.287 0.068 0.000 0.929 191 K CB -0.074 32.438 32.500 0.020 0.000 0.713 191 K HN 0.340 nan 8.250 nan 0.000 0.439 192 K N -0.169 120.265 120.400 0.058 0.000 2.002 192 K HA -0.091 4.228 4.320 -0.001 0.000 0.209 192 K C 2.193 178.815 176.600 0.038 0.000 1.048 192 K CA 1.304 57.613 56.287 0.037 0.000 0.930 192 K CB -0.247 32.254 32.500 0.001 0.000 0.714 192 K HN 0.147 nan 8.250 nan 0.000 0.438 193 A N 1.238 124.077 122.820 0.031 0.000 1.892 193 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 193 A C 2.040 179.597 177.584 -0.045 0.000 1.188 193 A CA 1.544 53.573 52.037 -0.014 0.000 0.631 193 A CB -0.910 18.097 19.000 0.011 0.000 0.822 193 A HN 0.404 nan 8.150 nan 0.000 0.447 194 F N 0.405 120.325 119.950 -0.051 0.000 2.120 194 F HA -0.222 4.305 4.527 -0.001 0.000 0.300 194 F C 2.278 178.034 175.800 -0.074 0.000 1.095 194 F CA 2.338 60.329 58.000 -0.015 0.000 1.249 194 F CB -0.131 38.947 39.000 0.130 0.000 0.995 194 F HN 0.405 nan 8.300 nan 0.000 0.480 195 E N 0.240 120.595 120.200 0.260 0.000 2.051 195 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 195 E C 2.289 178.873 176.600 -0.027 0.000 0.991 195 E CA 1.467 57.964 56.400 0.161 0.000 0.799 195 E CB -0.217 29.560 29.700 0.128 0.000 0.748 195 E HN 0.479 nan 8.360 nan 0.000 0.449 196 L N 0.339 121.511 121.223 -0.084 0.000 2.056 196 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 196 L C 2.488 179.220 176.870 -0.230 0.000 1.078 196 L CA 0.753 55.520 54.840 -0.121 0.000 0.749 196 L CB -0.319 41.680 42.059 -0.100 0.000 0.901 196 L HN 0.222 nan 8.230 nan 0.000 0.433 197 L N -0.285 120.669 121.223 -0.449 0.000 2.141 197 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 197 L C 2.707 179.163 176.870 -0.690 0.000 1.094 197 L CA 1.042 55.428 54.840 -0.755 0.000 0.763 197 L CB -0.570 40.592 42.059 -1.495 0.000 0.908 197 L HN 0.218 nan 8.230 nan 0.000 0.437 198 A N -0.553 121.937 122.820 -0.549 0.000 2.119 198 A HA 0.086 4.406 4.320 -0.001 0.000 0.216 198 A C 2.351 179.910 177.584 -0.042 0.000 1.152 198 A CA 1.253 53.206 52.037 -0.140 0.000 0.708 198 A CB -0.370 18.604 19.000 -0.044 0.000 0.805 198 A HN 0.370 nan 8.150 nan 0.000 0.460 199 A N -0.825 121.952 122.820 -0.072 0.000 2.044 199 A HA 0.089 4.408 4.320 -0.001 0.000 0.213 199 A C 0.978 178.550 177.584 -0.021 0.000 1.169 199 A CA 0.373 52.395 52.037 -0.025 0.000 0.724 199 A CB -0.140 18.848 19.000 -0.020 0.000 0.840 199 A HN 0.414 nan 8.150 nan 0.000 0.463 200 D N 1.100 121.474 120.400 -0.045 0.000 2.401 200 D HA 0.030 4.670 4.640 -0.001 0.000 0.254 200 D C 0.244 176.555 176.300 0.017 0.000 1.192 200 D CA 0.143 54.136 54.000 -0.011 0.000 0.885 200 D CB 0.660 41.446 40.800 -0.023 0.000 1.147 200 D HN 0.526 nan 8.370 nan 0.000 0.478 201 E N 1.791 122.011 120.200 0.033 0.000 2.479 201 E HA -0.012 4.338 4.350 -0.001 0.000 0.193 201 E C 1.119 177.752 176.600 0.055 0.000 1.049 201 E CA 0.173 56.596 56.400 0.038 0.000 0.870 201 E CB 0.176 29.892 29.700 0.027 0.000 0.944 201 E HN 0.399 nan 8.360 nan 0.000 0.492 202 T N 0.850 115.454 114.554 0.083 0.000 3.043 202 T HA 0.061 4.411 4.350 -0.001 0.000 0.263 202 T C 0.612 175.354 174.700 0.071 0.000 1.094 202 T CA 0.447 62.617 62.100 0.116 0.000 1.127 202 T CB 0.173 69.177 68.868 0.227 0.000 0.905 202 T HN -0.029 nan 8.240 nan 0.000 0.490 203 I N 1.666 122.274 120.570 0.064 0.000 2.603 203 I HA 0.357 4.526 4.170 -0.001 0.000 0.300 203 I C -0.291 175.872 176.117 0.076 0.000 1.017 203 I CA -1.171 60.168 61.300 0.066 0.000 1.098 203 I CB 1.927 39.971 38.000 0.073 0.000 1.279 203 I HN -0.184 nan 8.210 nan 0.000 0.437 204 N N 5.775 124.517 118.700 0.070 0.000 3.124 204 N HA 0.058 4.797 4.740 -0.001 0.000 0.284 204 N C -1.030 174.547 175.510 0.111 0.000 1.209 204 N CA -0.220 52.868 53.050 0.065 0.000 1.149 204 N CB -0.346 38.156 38.487 0.025 0.000 1.434 204 N HN 0.289 nan 8.380 nan 0.000 0.529 205 F N 2.660 122.583 119.950 -0.045 0.000 2.506 205 F HA 0.131 4.657 4.527 -0.001 0.000 0.371 205 F C 0.858 176.613 175.800 -0.075 0.000 1.078 205 F CA -0.188 57.766 58.000 -0.078 0.000 1.195 205 F CB 0.789 39.706 39.000 -0.137 0.000 1.099 205 F HN 0.119 nan 8.300 nan 0.000 0.548 206 V N 5.969 125.526 119.914 -0.594 0.000 3.578 206 V HA 0.332 4.451 4.120 -0.001 0.000 0.290 206 V C 1.007 176.676 176.094 -0.707 0.000 1.376 206 V CA 0.879 62.886 62.300 -0.488 0.000 1.083 206 V CB -0.450 31.234 31.823 -0.233 0.000 0.911 206 V HN 1.242 nan 8.190 nan 0.000 0.433 207 G N 1.111 108.964 108.800 -1.578 0.000 2.482 207 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.214 207 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.214 207 G C -0.481 174.218 174.900 -0.334 0.000 1.271 207 G CA -0.386 44.123 45.100 -0.985 0.000 0.944 207 G HN 0.285 nan 8.290 nan 0.000 0.568 208 N N 0.687 119.438 118.700 0.086 0.000 2.488 208 N HA 0.486 5.225 4.740 -0.001 0.000 0.274 208 N C 0.433 175.965 175.510 0.036 0.000 1.111 208 N CA 0.486 53.626 53.050 0.150 0.000 0.974 208 N CB 1.509 40.106 38.487 0.184 0.000 1.089 208 N HN 1.343 nan 8.380 nan 0.000 0.465 209 V N -0.752 119.185 119.914 0.038 0.000 2.581 209 V HA 0.571 4.691 4.120 -0.001 0.000 0.303 209 V C 0.100 176.199 176.094 0.008 0.000 1.041 209 V CA -0.857 61.439 62.300 -0.006 0.000 0.907 209 V CB 1.887 33.685 31.823 -0.041 0.000 0.994 209 V HN 0.468 nan 8.190 nan 0.000 0.442 210 E N 2.487 122.678 120.200 -0.015 0.000 2.214 210 E HA 0.616 4.966 4.350 -0.001 0.000 0.274 210 E C 0.894 177.481 176.600 -0.022 0.000 0.977 210 E CA -0.300 56.095 56.400 -0.008 0.000 0.827 210 E CB 2.105 31.798 29.700 -0.011 0.000 1.130 210 E HN 0.911 nan 8.360 nan 0.000 0.394 211 A N 3.038 125.855 122.820 -0.006 0.000 2.019 211 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 211 A C 1.996 179.568 177.584 -0.019 0.000 1.164 211 A CA 1.273 53.307 52.037 -0.006 0.000 0.644 211 A CB -0.262 18.746 19.000 0.013 0.000 0.805 211 A HN 0.630 nan 8.150 nan 0.000 0.449 212 R N -0.177 120.311 120.500 -0.020 0.000 2.152 212 R HA -0.111 4.229 4.340 -0.001 0.000 0.232 212 R C 0.921 177.197 176.300 -0.040 0.000 1.117 212 R CA 1.638 57.724 56.100 -0.022 0.000 0.981 212 R CB -0.079 30.211 30.300 -0.017 0.000 0.870 212 R HN 0.625 nan 8.270 nan 0.000 0.451 213 E N -0.340 119.822 120.200 -0.062 0.000 2.501 213 E HA 0.062 4.412 4.350 -0.001 0.000 0.201 213 E C 1.278 177.782 176.600 -0.159 0.000 1.016 213 E CA -0.263 56.082 56.400 -0.091 0.000 0.920 213 E CB 0.458 30.107 29.700 -0.085 0.000 1.023 213 E HN 0.276 nan 8.360 nan 0.000 0.474 214 L N 0.427 121.548 121.223 -0.170 0.000 2.079 214 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 214 L C 1.856 178.457 176.870 -0.448 0.000 1.081 214 L CA 1.209 55.847 54.840 -0.336 0.000 0.752 214 L CB -0.200 41.764 42.059 -0.158 0.000 0.896 214 L HN 0.303 nan 8.230 nan 0.000 0.433 215 L N -0.341 120.784 121.223 -0.162 0.000 2.610 215 L HA -0.046 4.293 4.340 -0.001 0.000 0.232 215 L C 0.972 177.790 176.870 -0.086 0.000 1.149 215 L CA 0.247 55.054 54.840 -0.056 0.000 0.872 215 L CB -0.354 41.718 42.059 0.022 0.000 0.992 215 L HN 0.327 nan 8.230 nan 0.000 0.447 216 N N 0.541 119.153 118.700 -0.147 0.000 2.273 216 N HA 0.127 4.867 4.740 -0.001 0.000 0.231 216 N C 1.009 176.443 175.510 -0.125 0.000 1.134 216 N CA 0.679 53.667 53.050 -0.103 0.000 0.856 216 N CB 1.144 39.584 38.487 -0.079 0.000 1.068 216 N HN 0.280 nan 8.380 nan 0.000 0.510 217 G N 1.333 110.021 108.800 -0.188 0.000 2.246 217 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.273 217 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.273 217 G C 1.002 175.807 174.900 -0.158 0.000 1.055 217 G CA 0.579 45.585 45.100 -0.156 0.000 0.851 217 G HN 0.325 nan 8.290 nan 0.000 0.500 218 V N -4.050 115.733 119.914 -0.218 0.000 2.970 218 V HA 0.589 4.708 4.120 -0.001 0.000 0.260 218 V C 1.213 177.221 176.094 -0.143 0.000 1.100 218 V CA 1.765 63.967 62.300 -0.164 0.000 1.122 218 V CB -0.346 31.380 31.823 -0.161 0.000 0.721 218 V HN 2.109 nan 8.190 nan 0.000 0.483 219 A N -0.675 122.046 122.820 -0.165 0.000 2.610 219 A HA 0.615 4.934 4.320 -0.001 0.000 0.291 219 A C -0.065 177.513 177.584 -0.010 0.000 1.086 219 A CA 0.070 52.060 52.037 -0.078 0.000 0.677 219 A CB 1.008 19.977 19.000 -0.052 0.000 1.278 219 A HN 0.067 nan 8.150 nan 0.000 0.414 220 D N -0.527 119.900 120.400 0.045 0.000 2.327 220 D HA 0.196 4.835 4.640 -0.001 0.000 0.205 220 D C -0.042 176.346 176.300 0.146 0.000 0.989 220 D CA 1.276 55.332 54.000 0.093 0.000 0.873 220 D CB 0.769 41.601 40.800 0.053 0.000 0.955 220 D HN 0.198 nan 8.370 nan 0.000 0.515 221 V N 1.615 121.613 119.914 0.140 0.000 2.569 221 V HA 0.258 4.378 4.120 -0.001 0.000 0.301 221 V C -0.350 175.847 176.094 0.171 0.000 1.044 221 V CA -0.780 61.612 62.300 0.155 0.000 0.874 221 V CB 2.758 34.662 31.823 0.134 0.000 1.002 221 V HN -0.272 nan 8.190 nan 0.000 0.424 222 V N 5.470 125.512 119.914 0.214 0.000 2.459 222 V HA 0.549 4.668 4.120 -0.001 0.000 0.295 222 V C -0.187 175.997 176.094 0.150 0.000 1.029 222 V CA -0.640 61.772 62.300 0.187 0.000 0.874 222 V CB 2.048 34.006 31.823 0.225 0.000 0.985 222 V HN 0.578 nan 8.190 nan 0.000 0.438 223 V N 4.290 124.302 119.914 0.162 0.000 2.513 223 V HA 0.830 4.950 4.120 -0.001 0.000 0.299 223 V C 0.046 176.245 176.094 0.174 0.000 1.035 223 V CA 0.190 62.596 62.300 0.176 0.000 0.889 223 V CB 2.207 34.160 31.823 0.217 0.000 0.988 223 V HN 1.059 nan 8.190 nan 0.000 0.440 224 T N 3.113 117.776 114.554 0.182 0.000 2.749 224 T HA 0.272 4.621 4.350 -0.001 0.000 0.310 224 T C -1.713 173.118 174.700 0.217 0.000 1.496 224 T CA -0.683 61.519 62.100 0.169 0.000 1.006 224 T CB 1.616 70.550 68.868 0.111 0.000 1.457 224 T HN 0.888 nan 8.240 nan 0.000 0.497 225 D N 0.698 121.221 120.400 0.205 0.000 2.339 225 D HA 0.225 4.864 4.640 -0.001 0.000 0.245 225 D C 1.429 177.833 176.300 0.174 0.000 1.115 225 D CA 0.062 54.203 54.000 0.236 0.000 0.917 225 D CB 1.221 42.146 40.800 0.208 0.000 1.192 225 D HN 0.718 nan 8.370 nan 0.000 0.428 226 G N 0.906 109.810 108.800 0.173 0.000 2.462 226 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.220 226 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.220 226 G C 1.077 176.042 174.900 0.109 0.000 1.121 226 G CA 0.264 45.424 45.100 0.100 0.000 0.758 226 G HN 0.551 nan 8.290 nan 0.000 0.559 227 F N 1.810 121.788 119.950 0.047 0.000 2.098 227 F HA -0.008 4.518 4.527 -0.001 0.000 0.294 227 F C 2.933 178.752 175.800 0.032 0.000 1.107 227 F CA 1.994 60.016 58.000 0.036 0.000 1.234 227 F CB -0.420 38.604 39.000 0.040 0.000 1.002 227 F HN 0.099 nan 8.300 nan 0.000 0.472 228 T N -0.190 114.497 114.554 0.223 0.000 2.684 228 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 228 T C 2.145 176.847 174.700 0.003 0.000 1.036 228 T CA 1.496 63.664 62.100 0.114 0.000 1.148 228 T CB -1.300 67.657 68.868 0.150 0.000 0.863 228 T HN 0.463 nan 8.240 nan 0.000 0.436 229 G N 1.241 110.046 108.800 0.009 0.000 2.422 229 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.218 229 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.218 229 G C 1.516 176.370 174.900 -0.078 0.000 1.146 229 G CA 1.206 46.289 45.100 -0.029 0.000 0.769 229 G HN 0.550 nan 8.290 nan 0.000 0.547 230 N N 0.964 119.594 118.700 -0.116 0.000 2.058 230 N HA -0.027 4.712 4.740 -0.001 0.000 0.191 230 N C 2.425 177.835 175.510 -0.168 0.000 1.037 230 N CA 1.893 54.853 53.050 -0.150 0.000 0.848 230 N CB -0.385 37.980 38.487 -0.204 0.000 1.021 230 N HN 0.234 nan 8.380 nan 0.000 0.422 231 A N -0.019 122.658 122.820 -0.239 0.000 1.908 231 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 231 A C 2.423 179.955 177.584 -0.087 0.000 1.181 231 A CA 1.725 53.648 52.037 -0.190 0.000 0.627 231 A CB -0.985 17.884 19.000 -0.219 0.000 0.818 231 A HN 0.211 nan 8.150 nan 0.000 0.445 232 V N -0.343 119.537 119.914 -0.058 0.000 2.261 232 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 232 V C 2.477 178.556 176.094 -0.026 0.000 1.047 232 V CA 1.988 64.275 62.300 -0.021 0.000 1.015 232 V CB -0.859 30.966 31.823 0.004 0.000 0.642 232 V HN 0.588 nan 8.190 nan 0.000 0.446 233 L N 1.326 122.522 121.223 -0.046 0.000 1.990 233 L HA -0.234 4.105 4.340 -0.001 0.000 0.213 233 L C 2.577 179.432 176.870 -0.026 0.000 1.072 233 L CA 2.629 57.437 54.840 -0.052 0.000 0.755 233 L CB -0.874 41.136 42.059 -0.082 0.000 0.889 233 L HN 0.546 nan 8.230 nan 0.000 0.432 234 K N -2.090 118.289 120.400 -0.034 0.000 2.365 234 K HA -0.017 4.303 4.320 -0.001 0.000 0.199 234 K C 1.852 178.444 176.600 -0.014 0.000 1.045 234 K CA 1.283 57.558 56.287 -0.020 0.000 0.962 234 K CB -0.308 32.171 32.500 -0.035 0.000 0.759 234 K HN 0.226 nan 8.250 nan 0.000 0.469 235 S N 1.491 117.180 115.700 -0.018 0.000 2.355 235 S HA 0.008 4.477 4.470 -0.001 0.000 0.222 235 S C 1.890 176.493 174.600 0.005 0.000 1.031 235 S CA 0.982 59.178 58.200 -0.006 0.000 0.993 235 S CB -0.240 62.956 63.200 -0.007 0.000 0.859 235 S HN 0.258 nan 8.310 nan 0.000 0.453 236 I N 1.623 122.198 120.570 0.009 0.000 2.127 236 I HA -0.229 3.940 4.170 -0.001 0.000 0.241 236 I C 2.523 178.658 176.117 0.030 0.000 1.075 236 I CA 1.414 62.727 61.300 0.021 0.000 1.334 236 I CB -0.487 37.529 38.000 0.025 0.000 1.040 236 I HN 0.346 nan 8.210 nan 0.000 0.405 237 E N 0.787 121.008 120.200 0.036 0.000 2.058 237 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 237 E C 2.295 178.909 176.600 0.023 0.000 0.997 237 E CA 1.327 57.753 56.400 0.043 0.000 0.801 237 E CB -0.414 29.317 29.700 0.051 0.000 0.746 237 E HN 0.608 nan 8.360 nan 0.000 0.450 238 G N 0.622 109.431 108.800 0.015 0.000 2.418 238 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.217 238 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.217 238 G C 1.630 176.536 174.900 0.011 0.000 1.158 238 G CA 1.418 46.524 45.100 0.010 0.000 0.771 238 G HN 0.196 nan 8.290 nan 0.000 0.545 239 T N 1.623 116.184 114.554 0.012 0.000 2.737 239 T HA 0.244 4.593 4.350 -0.001 0.000 0.265 239 T C 1.897 176.605 174.700 0.013 0.000 1.038 239 T CA 0.747 62.854 62.100 0.012 0.000 1.144 239 T CB -0.342 68.533 68.868 0.012 0.000 0.866 239 T HN 0.500 nan 8.240 nan 0.000 0.434 246 L N 2.337 123.565 121.223 0.008 0.000 2.056 246 L HA 0.011 4.350 4.340 -0.001 0.000 0.207 246 L C 2.109 178.984 176.870 0.009 0.000 1.078 246 L CA 1.286 56.131 54.840 0.008 0.000 0.749 246 L CB -0.574 41.489 42.059 0.008 0.000 0.901 246 L HN 0.298 nan 8.230 nan 0.000 0.433 247 L N -0.212 121.017 121.223 0.011 0.000 2.027 247 L HA -0.209 4.131 4.340 -0.001 0.000 0.206 247 L C 2.656 179.534 176.870 0.013 0.000 1.074 247 L CA 1.522 56.369 54.840 0.013 0.000 0.745 247 L CB -0.631 41.437 42.059 0.015 0.000 0.898 247 L HN 0.257 nan 8.230 nan 0.000 0.433 248 K N -0.356 120.052 120.400 0.013 0.000 2.074 248 K HA -0.175 4.144 4.320 -0.001 0.000 0.209 248 K C 2.018 178.624 176.600 0.011 0.000 1.048 248 K CA 1.979 58.274 56.287 0.013 0.000 0.926 248 K CB -0.304 32.203 32.500 0.012 0.000 0.713 248 K HN 0.314 nan 8.250 nan 0.000 0.444 249 T N 0.812 115.372 114.554 0.009 0.000 2.821 249 T HA -0.106 4.244 4.350 -0.001 0.000 0.267 249 T C 1.923 176.628 174.700 0.008 0.000 1.046 249 T CA 1.205 63.310 62.100 0.008 0.000 1.139 249 T CB -0.173 68.700 68.868 0.007 0.000 0.871 249 T HN 0.339 nan 8.240 nan 0.000 0.454 250 A N 1.484 124.308 122.820 0.008 0.000 1.832 250 A HA 0.114 4.433 4.320 -0.001 0.000 0.214 250 A C 1.119 178.708 177.584 0.008 0.000 1.200 250 A CA 0.635 52.676 52.037 0.008 0.000 0.610 250 A CB -0.868 18.137 19.000 0.008 0.000 0.842 250 A HN 0.501 nan 8.150 nan 0.000 0.444 251 I N -0.685 119.890 120.570 0.009 0.000 3.003 251 I HA -0.013 4.156 4.170 -0.001 0.000 0.294 251 I C 1.054 177.176 176.117 0.008 0.000 1.237 251 I CA 0.803 62.109 61.300 0.009 0.000 1.417 251 I CB 0.205 38.213 38.000 0.012 0.000 1.340 251 I HN 0.493 nan 8.210 nan 0.000 0.594 252 L N 1.966 123.193 121.223 0.007 0.000 5.060 252 L HA -0.278 4.061 4.340 -0.001 0.000 0.408 252 L C 0.639 177.512 176.870 0.005 0.000 0.917 252 L CA 0.577 55.421 54.840 0.006 0.000 1.627 252 L CB -1.208 40.856 42.059 0.007 0.000 1.732 252 L HN 0.728 nan 8.230 nan 0.000 0.611 262 A N 0.428 123.249 122.820 0.002 0.000 2.014 262 A HA 0.356 4.675 4.320 -0.001 0.000 0.218 262 A C 2.153 179.739 177.584 0.003 0.000 1.163 262 A CA 1.490 53.528 52.037 0.003 0.000 0.652 262 A CB -0.159 18.842 19.000 0.002 0.000 0.808 262 A HN 0.479 nan 8.150 nan 0.000 0.449 263 L N -0.619 120.603 121.223 -0.000 0.000 2.109 263 L HA 0.014 4.354 4.340 -0.001 0.000 0.207 263 L C 2.205 179.075 176.870 0.000 0.000 1.086 263 L CA 1.351 56.188 54.840 -0.003 0.000 0.760 263 L CB -0.514 41.541 42.059 -0.008 0.000 0.910 263 L HN 0.372 nan 8.230 nan 0.000 0.437 264 L N -1.732 119.493 121.223 0.003 0.000 2.201 264 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 264 L C 2.300 179.178 176.870 0.013 0.000 1.105 264 L CA 0.832 55.676 54.840 0.007 0.000 0.775 264 L CB -0.340 41.723 42.059 0.006 0.000 0.913 264 L HN 0.242 nan 8.230 nan 0.000 0.440 265 L N -0.905 120.325 121.223 0.012 0.000 2.023 265 L HA -0.178 4.161 4.340 -0.001 0.000 0.205 265 L C 2.702 179.587 176.870 0.025 0.000 1.073 265 L CA 1.123 55.973 54.840 0.017 0.000 0.745 265 L CB -0.469 41.598 42.059 0.013 0.000 0.900 265 L HN 0.155 nan 8.230 nan 0.000 0.435 266 K N 0.147 120.560 120.400 0.021 0.000 2.044 266 K HA -0.192 4.127 4.320 -0.001 0.000 0.210 266 K C 1.855 178.486 176.600 0.052 0.000 1.049 266 K CA 1.501 57.806 56.287 0.030 0.000 0.927 266 K CB -0.490 32.017 32.500 0.011 0.000 0.713 266 K HN 0.319 nan 8.250 nan 0.000 0.443 267 N N 0.736 119.457 118.700 0.035 0.000 2.223 267 N HA -0.127 4.612 4.740 -0.001 0.000 0.185 267 N C 1.661 177.222 175.510 0.085 0.000 1.016 267 N CA 1.280 54.362 53.050 0.053 0.000 0.863 267 N CB -0.289 38.211 38.487 0.022 0.000 0.983 267 N HN 0.215 nan 8.380 nan 0.000 0.429 268 A N 0.770 123.623 122.820 0.056 0.000 1.872 268 A HA -0.035 4.285 4.320 -0.001 0.000 0.214 268 A C 2.200 179.813 177.584 0.050 0.000 1.187 268 A CA 0.852 52.916 52.037 0.046 0.000 0.614 268 A CB -0.762 18.255 19.000 0.029 0.000 0.826 268 A HN 0.230 nan 8.150 nan 0.000 0.442 269 L N -0.464 120.791 121.223 0.054 0.000 2.012 269 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 269 L C 2.360 179.265 176.870 0.060 0.000 1.073 269 L CA 3.007 57.876 54.840 0.048 0.000 0.748 269 L CB -1.015 41.071 42.059 0.046 0.000 0.891 269 L HN 0.644 nan 8.230 nan 0.000 0.431 270 H N -0.580 118.491 119.070 0.002 0.000 2.352 270 H HA 0.049 4.605 4.556 -0.001 0.000 0.299 270 H C 1.285 176.614 175.328 0.002 0.000 1.097 270 H CA 1.075 57.123 56.048 0.001 0.000 1.311 270 H CB -0.666 29.097 29.762 0.001 0.000 1.377 270 H HN 0.446 nan 8.280 nan 0.000 0.504 274 D N 1.784 122.059 120.400 -0.207 0.000 2.092 274 D HA -0.146 4.493 4.640 -0.001 0.000 0.193 274 D C 0.114 176.364 176.300 -0.082 0.000 0.994 274 D CA 1.392 55.284 54.000 -0.180 0.000 0.828 274 D CB 0.332 41.000 40.800 -0.220 0.000 0.963 274 D HN 0.208 nan 8.370 nan 0.000 0.450 278 Y N -0.176 120.083 120.300 -0.068 0.000 2.639 278 Y HA 0.054 4.603 4.550 -0.001 0.000 0.297 278 Y C 1.807 177.691 175.900 -0.027 0.000 1.151 278 Y CA 0.899 58.995 58.100 -0.007 0.000 1.335 278 Y CB -0.467 37.967 38.460 -0.042 0.000 0.994 278 Y HN 0.123 nan 8.280 nan 0.000 0.548 279 S N -0.037 115.467 115.700 -0.328 0.000 2.561 279 S HA -0.056 4.414 4.470 -0.001 0.000 0.225 279 S C 1.458 176.002 174.600 -0.092 0.000 0.977 279 S CA 0.228 58.334 58.200 -0.157 0.000 0.926 279 S CB -0.317 62.756 63.200 -0.211 0.000 0.769 279 S HN 0.579 nan 8.310 nan 0.000 0.533 280 K N 0.427 120.627 120.400 -0.334 0.000 2.280 280 K HA -0.078 4.241 4.320 -0.001 0.000 0.202 280 K C 1.165 177.301 176.600 -0.774 0.000 1.047 280 K CA 1.383 57.103 56.287 -0.945 0.000 0.942 280 K CB -0.261 31.755 32.500 -0.807 0.000 0.739 280 K HN 0.626 nan 8.250 nan 0.000 0.457 281 H N -0.808 118.138 119.070 -0.207 0.000 2.539 281 H HA 0.155 4.711 4.556 -0.001 0.000 0.269 281 H C 0.641 175.974 175.328 0.008 0.000 0.980 281 H CA 0.297 56.298 56.048 -0.079 0.000 1.152 281 H CB 0.845 30.593 29.762 -0.022 0.000 1.407 281 H HN 0.322 nan 8.280 nan 0.000 0.564 282 G N -1.034 107.834 108.800 0.112 0.000 2.423 282 G HA2 0.129 4.088 3.960 -0.001 0.000 0.684 282 G HA3 0.129 4.088 3.960 -0.001 0.000 0.684 282 G C 0.189 175.156 174.900 0.112 0.000 1.309 282 G CA -0.711 44.466 45.100 0.129 0.000 0.950 282 G HN 0.456 nan 8.290 nan 0.000 0.587 283 G N -0.680 108.168 108.800 0.080 0.000 2.535 283 G HA2 0.746 4.705 3.960 -0.001 0.000 0.282 283 G HA3 0.746 4.705 3.960 -0.001 0.000 0.282 283 G C 0.629 175.552 174.900 0.039 0.000 1.350 283 G CA 0.658 45.805 45.100 0.078 0.000 1.039 283 G HN 2.062 nan 8.290 nan 0.000 0.509 284 A N -0.782 122.058 122.820 0.033 0.000 2.354 284 A HA 0.521 4.841 4.320 -0.001 0.000 0.281 284 A C 0.094 177.641 177.584 -0.062 0.000 1.174 284 A CA -0.358 51.659 52.037 -0.033 0.000 0.828 284 A CB 0.397 19.391 19.000 -0.010 0.000 1.099 284 A HN 0.714 nan 8.150 nan 0.000 0.516 285 V N 3.782 123.599 119.914 -0.161 0.000 2.488 285 V HA 0.100 4.219 4.120 -0.001 0.000 0.277 285 V C 0.026 176.084 176.094 -0.060 0.000 1.046 285 V CA -0.269 61.943 62.300 -0.146 0.000 0.986 285 V CB 0.732 32.317 31.823 -0.397 0.000 0.989 285 V HN 0.669 nan 8.190 nan 0.000 0.475 286 L N 6.556 127.790 121.223 0.018 0.000 2.404 286 L HA 0.323 4.663 4.340 -0.001 0.000 0.277 286 L C -0.281 176.667 176.870 0.129 0.000 1.184 286 L CA 0.672 55.535 54.840 0.038 0.000 1.013 286 L CB -0.723 41.348 42.059 0.019 0.000 1.318 286 L HN 0.466 nan 8.230 nan 0.000 0.435 287 F N 1.512 121.405 119.950 -0.094 0.000 2.399 287 F HA 0.668 5.195 4.527 -0.001 0.000 0.334 287 F C 1.206 176.971 175.800 -0.059 0.000 1.097 287 F CA -0.560 57.394 58.000 -0.076 0.000 1.076 287 F CB 1.816 40.751 39.000 -0.109 0.000 1.162 287 F HN 0.495 nan 8.300 nan 0.000 0.495 288 G N 3.871 112.414 108.800 -0.430 0.000 2.159 288 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.227 288 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.227 288 G C -0.362 174.395 174.900 -0.238 0.000 0.986 288 G CA -0.013 44.860 45.100 -0.380 0.000 0.651 288 G HN 0.625 nan 8.290 nan 0.000 0.523 289 L N -0.521 120.610 121.223 -0.153 0.000 2.400 289 L HA 0.506 4.845 4.340 -0.001 0.000 0.264 289 L C 1.828 178.651 176.870 -0.079 0.000 1.061 289 L CA -0.861 53.921 54.840 -0.096 0.000 0.799 289 L CB 0.711 42.744 42.059 -0.044 0.000 1.240 289 L HN -0.046 nan 8.230 nan 0.000 0.461 290 K N 0.251 120.618 120.400 -0.055 0.000 2.288 290 K HA 0.131 4.451 4.320 -0.001 0.000 0.201 290 K C 0.159 176.753 176.600 -0.010 0.000 1.048 290 K CA 0.541 56.804 56.287 -0.039 0.000 0.956 290 K CB 0.271 32.752 32.500 -0.032 0.000 0.746 290 K HN 0.668 nan 8.250 nan 0.000 0.461 291 A N 1.080 123.906 122.820 0.010 0.000 2.566 291 A HA 0.504 4.824 4.320 -0.001 0.000 0.292 291 A C -2.806 174.823 177.584 0.075 0.000 1.112 291 A CA -1.645 50.414 52.037 0.037 0.000 0.707 291 A CB 1.021 20.038 19.000 0.027 0.000 1.302 291 A HN -0.185 nan 8.150 nan 0.000 0.409 292 P HA 0.259 nan 4.420 nan 0.000 0.265 292 P C -0.774 176.594 177.300 0.113 0.000 1.222 292 P CA 0.326 63.507 63.100 0.134 0.000 0.767 292 P CB 0.716 32.491 31.700 0.125 0.000 0.801 293 V N 6.227 126.209 119.914 0.114 0.000 2.483 293 V HA 0.716 4.836 4.120 -0.001 0.000 0.297 293 V C -0.850 175.303 176.094 0.099 0.000 1.027 293 V CA -0.973 61.385 62.300 0.098 0.000 0.855 293 V CB 1.242 33.100 31.823 0.059 0.000 0.995 293 V HN 0.417 nan 8.190 nan 0.000 0.424 294 I N 4.156 124.806 120.570 0.133 0.000 2.545 294 I HA 0.748 4.917 4.170 -0.001 0.000 0.292 294 I C -0.858 175.345 176.117 0.143 0.000 1.040 294 I CA -0.742 60.626 61.300 0.114 0.000 1.068 294 I CB 1.958 40.013 38.000 0.093 0.000 1.251 294 I HN 0.642 nan 8.210 nan 0.000 0.424 295 K N 4.801 125.258 120.400 0.095 0.000 2.267 295 K HA 0.473 4.793 4.320 -0.001 0.000 0.282 295 K C -0.802 175.867 176.600 0.115 0.000 1.078 295 K CA 0.015 56.363 56.287 0.101 0.000 0.903 295 K CB 0.570 33.107 32.500 0.062 0.000 1.111 295 K HN 0.796 nan 8.250 nan 0.000 0.475 296 T N 5.221 119.863 114.554 0.148 0.000 2.856 296 T HA 0.086 4.436 4.350 -0.001 0.000 0.292 296 T C -0.231 174.532 174.700 0.106 0.000 0.980 296 T CA -0.514 61.662 62.100 0.127 0.000 1.091 296 T CB 0.066 69.014 68.868 0.135 0.000 0.936 296 T HN 0.727 nan 8.240 nan 0.000 0.503 297 H N 1.255 120.336 119.070 0.018 0.000 2.929 297 H HA 0.088 4.643 4.556 -0.001 0.000 0.358 297 H C 1.441 176.772 175.328 0.005 0.000 1.111 297 H CA 0.071 56.119 56.048 0.000 0.000 1.409 297 H CB 0.246 29.984 29.762 -0.041 0.000 1.373 297 H HN 0.714 nan 8.280 nan 0.000 0.610 298 G N 1.443 110.239 108.800 -0.007 0.000 2.422 298 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.218 298 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.218 298 G C 1.424 176.238 174.900 -0.143 0.000 1.146 298 G CA 0.725 45.789 45.100 -0.060 0.000 0.769 298 G HN 0.836 nan 8.290 nan 0.000 0.547 299 A N -0.138 122.582 122.820 -0.166 0.000 2.302 299 A HA 0.412 4.731 4.320 -0.001 0.000 0.219 299 A C 1.255 178.651 177.584 -0.313 0.000 1.243 299 A CA 0.602 52.557 52.037 -0.136 0.000 0.856 299 A CB -0.495 18.537 19.000 0.053 0.000 0.893 299 A HN 0.264 nan 8.150 nan 0.000 0.491 300 T N 0.102 114.274 114.554 -0.636 0.000 2.946 300 T HA 0.390 4.739 4.350 -0.001 0.000 0.311 300 T C 0.904 175.474 174.700 -0.217 0.000 1.063 300 T CA 0.622 62.389 62.100 -0.554 0.000 1.139 300 T CB 0.414 69.016 68.868 -0.442 0.000 0.994 300 T HN 0.462 nan 8.240 nan 0.000 0.547 301 G N 4.252 112.978 108.800 -0.124 0.000 2.606 301 G HA2 0.486 4.445 3.960 -0.001 0.000 0.262 301 G HA3 0.486 4.445 3.960 -0.001 0.000 0.262 301 G C -1.551 173.285 174.900 -0.107 0.000 1.394 301 G CA -0.749 44.293 45.100 -0.095 0.000 1.044 301 G HN 0.530 nan 8.290 nan 0.000 0.553 302 P HA -0.040 nan 4.420 nan 0.000 0.219 302 P C 0.671 177.849 177.300 -0.203 0.000 1.150 302 P CA 1.012 64.032 63.100 -0.134 0.000 0.814 302 P CB 0.246 31.875 31.700 -0.119 0.000 0.787 303 D N 0.709 120.979 120.400 -0.216 0.000 2.092 303 D HA -0.135 4.505 4.640 -0.001 0.000 0.193 303 D C 2.118 178.082 176.300 -0.560 0.000 0.994 303 D CA 1.841 55.583 54.000 -0.430 0.000 0.828 303 D CB -0.724 39.957 40.800 -0.198 0.000 0.963 303 D HN 0.130 nan 8.370 nan 0.000 0.450 304 A N 0.618 123.364 122.820 -0.125 0.000 2.014 304 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 304 A C 2.523 180.073 177.584 -0.056 0.000 1.163 304 A CA 0.698 52.783 52.037 0.079 0.000 0.652 304 A CB -0.462 18.680 19.000 0.237 0.000 0.808 304 A HN 0.125 nan 8.150 nan 0.000 0.449 305 V N 0.181 120.009 119.914 -0.143 0.000 2.295 305 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 305 V C 2.629 178.561 176.094 -0.269 0.000 1.049 305 V CA 2.279 64.456 62.300 -0.204 0.000 1.024 305 V CB -0.796 30.984 31.823 -0.073 0.000 0.648 305 V HN 0.689 nan 8.190 nan 0.000 0.447 306 R N -0.950 119.390 120.500 -0.267 0.000 2.091 306 R HA -0.198 4.141 4.340 -0.001 0.000 0.238 306 R C 2.349 178.568 176.300 -0.135 0.000 1.136 306 R CA 1.985 57.943 56.100 -0.237 0.000 0.959 306 R CB -0.310 29.781 30.300 -0.348 0.000 0.856 306 R HN 0.544 nan 8.270 nan 0.000 0.437 307 Y N 0.144 120.418 120.300 -0.044 0.000 2.314 307 Y HA -0.057 4.493 4.550 -0.001 0.000 0.293 307 Y C 2.511 178.386 175.900 -0.041 0.000 1.129 307 Y CA 1.238 59.323 58.100 -0.024 0.000 1.201 307 Y CB -0.801 37.639 38.460 -0.033 0.000 0.999 307 Y HN 0.045 nan 8.280 nan 0.000 0.541 308 T N 0.628 115.182 114.554 -0.001 0.000 2.708 308 T HA -0.160 4.190 4.350 -0.001 0.000 0.266 308 T C 2.071 176.677 174.700 -0.156 0.000 1.037 308 T CA 1.708 63.718 62.100 -0.150 0.000 1.146 308 T CB -0.531 68.082 68.868 -0.425 0.000 0.865 308 T HN 0.219 nan 8.240 nan 0.000 0.435 309 I N 0.632 121.095 120.570 -0.178 0.000 2.208 309 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 309 I C 2.753 178.914 176.117 0.074 0.000 1.097 309 I CA 1.426 62.730 61.300 0.007 0.000 1.363 309 I CB -0.338 37.760 38.000 0.163 0.000 1.051 309 I HN 0.119 nan 8.210 nan 0.000 0.413 310 R N 0.222 120.829 120.500 0.180 0.000 2.091 310 R HA -0.249 4.090 4.340 -0.001 0.000 0.238 310 R C 2.337 178.717 176.300 0.132 0.000 1.136 310 R CA 1.736 57.980 56.100 0.239 0.000 0.959 310 R CB -0.403 30.101 30.300 0.340 0.000 0.856 310 R HN 0.496 nan 8.270 nan 0.000 0.437 311 Q N 1.275 121.142 119.800 0.112 0.000 2.050 311 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 311 Q C 2.169 178.210 176.000 0.069 0.000 0.980 311 Q CA 1.925 57.787 55.803 0.098 0.000 0.840 311 Q CB -0.115 28.691 28.738 0.113 0.000 0.898 311 Q HN 0.520 nan 8.270 nan 0.000 0.424 312 I N -1.600 119.001 120.570 0.051 0.000 2.252 312 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 312 I C 2.336 178.442 176.117 -0.018 0.000 1.102 312 I CA 2.018 63.342 61.300 0.039 0.000 1.385 312 I CB -1.199 36.843 38.000 0.069 0.000 1.064 312 I HN 0.282 nan 8.210 nan 0.000 0.414 313 H N 1.999 120.957 119.070 -0.186 0.000 2.289 313 H HA -0.111 4.445 4.556 -0.001 0.000 0.294 313 H C 1.058 176.281 175.328 -0.175 0.000 1.095 313 H CA 2.277 58.133 56.048 -0.319 0.000 1.256 313 H CB -0.424 28.860 29.762 -0.797 0.000 1.359 313 H HN 0.403 nan 8.280 nan 0.000 0.487 317 E N 0.930 120.990 120.200 -0.233 0.000 2.070 317 E HA -0.238 4.111 4.350 -0.001 0.000 0.197 317 E C 1.691 178.240 176.600 -0.085 0.000 1.004 317 E CA 2.409 58.690 56.400 -0.198 0.000 0.805 317 E CB 0.009 29.544 29.700 -0.275 0.000 0.744 317 E HN 0.641 nan 8.360 nan 0.000 0.451 318 T N -1.554 112.965 114.554 -0.058 0.000 3.072 318 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 318 T C 0.729 175.440 174.700 0.018 0.000 1.127 318 T CA 0.298 62.390 62.100 -0.014 0.000 1.107 318 T CB 0.171 69.030 68.868 -0.015 0.000 0.910 318 T HN 0.019 nan 8.240 nan 0.000 0.513 319 Q N -0.102 119.705 119.800 0.013 0.000 2.463 319 Q HA -0.155 4.184 4.340 -0.001 0.000 0.299 319 Q C 1.122 177.173 176.000 0.085 0.000 1.353 319 Q CA 0.674 56.499 55.803 0.038 0.000 0.828 319 Q CB -2.286 26.470 28.738 0.030 0.000 1.157 319 Q HN 0.536 nan 8.270 nan 0.000 0.436 320 V N -0.829 119.154 119.914 0.116 0.000 2.343 320 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 320 V C 1.886 178.084 176.094 0.173 0.000 1.051 320 V CA 2.197 64.619 62.300 0.205 0.000 1.036 320 V CB 0.102 32.088 31.823 0.271 0.000 0.654 320 V HN 0.440 nan 8.190 nan 0.000 0.451 321 V N 0.562 120.559 119.914 0.139 0.000 2.237 321 V HA -0.128 3.991 4.120 -0.001 0.000 0.245 321 V C 0.294 176.391 176.094 0.005 0.000 1.046 321 V CA 2.625 64.957 62.300 0.052 0.000 1.007 321 V CB -2.130 29.730 31.823 0.061 0.000 0.638 321 V HN 0.484 nan 8.190 nan 0.000 0.445 322 P HA -0.239 nan 4.420 nan 0.000 0.217 322 P C 1.760 179.074 177.300 0.023 0.000 1.158 322 P CA 1.715 64.828 63.100 0.021 0.000 0.887 322 P CB -0.144 31.574 31.700 0.029 0.000 0.792 323 Q N -1.313 118.519 119.800 0.052 0.000 2.291 323 Q HA -0.094 4.245 4.340 -0.001 0.000 0.206 323 Q C 2.077 178.001 176.000 -0.127 0.000 0.976 323 Q CA 0.931 56.780 55.803 0.077 0.000 0.875 323 Q CB -0.505 28.386 28.738 0.255 0.000 0.927 323 Q HN 0.337 nan 8.270 nan 0.000 0.450 324 L N -0.616 120.479 121.223 -0.213 0.000 2.209 324 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 324 L C 2.156 179.008 176.870 -0.030 0.000 1.094 324 L CA 0.199 54.848 54.840 -0.318 0.000 0.790 324 L CB -0.052 41.796 42.059 -0.352 0.000 0.932 324 L HN 0.046 nan 8.230 nan 0.000 0.447 325 V N -0.125 119.777 119.914 -0.021 0.000 2.261 325 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 325 V C 1.896 178.016 176.094 0.043 0.000 1.047 325 V CA 1.762 64.077 62.300 0.025 0.000 1.015 325 V CB -0.423 31.401 31.823 0.001 0.000 0.642 325 V HN 0.387 nan 8.190 nan 0.000 0.446 326 E N -1.409 118.804 120.200 0.022 0.000 2.512 326 E HA -0.084 4.265 4.350 -0.001 0.000 0.195 326 E C 1.518 178.125 176.600 0.012 0.000 1.083 326 E CA 0.316 56.727 56.400 0.018 0.000 0.873 326 E CB -0.179 29.538 29.700 0.028 0.000 0.897 326 E HN 0.792 nan 8.360 nan 0.000 0.514 327 Y N -1.121 119.085 120.300 -0.158 0.000 2.441 327 Y HA 0.113 4.662 4.550 -0.001 0.000 0.288 327 Y C 0.172 175.852 175.900 -0.367 0.000 1.118 327 Y CA 0.410 58.335 58.100 -0.291 0.000 1.215 327 Y CB 0.421 38.562 38.460 -0.531 0.000 1.118 327 Y HN -0.092 nan 8.280 nan 0.000 0.547 328 Y N 0.000 120.332 120.300 0.053 0.000 2.660 328 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 328 Y CA 0.000 58.103 58.100 0.004 0.000 1.940 328 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 328 Y HN 0.000 nan 8.280 nan 0.000 0.758