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 1b9m_1_A DATA FIRST_RESID -1 DATA SEQUENCE HXXQAEILLT LKLQQKLFAD PRRISLLKHI ALSGSISQGA KDAGISYKSA DATA SEQUENCE WDAINEXNQL SEHILVERAT XXXXXGGAVL TRYGQRLIQL YDLLAQIQQK DATA SEQUENCE AFDVLSDDDA LPLNSLLAAI SRFSLQTSAR NQWFGTITAR DHDDVQQHVD DATA SEQUENCE VLLADGKTRL KVAITAQSGA RLGLDEGKEV LILLKAPWVG ITQDEAVAQN DATA SEQUENCE ADNQLPGIIS HIERGAEQCE VLXALPDGQT LCATVPVNEA TSLQQGQNVT DATA SEQUENCE AYFNADSVII ATLC 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.359 175.328 0.052 0.000 0.993 -1 H CA 0.000 56.068 56.048 0.034 0.000 1.023 -1 H CB 0.000 29.781 29.762 0.031 0.000 1.292 3 A N 2.257 124.983 122.820 -0.157 0.000 2.322 3 A HA 0.567 4.886 4.320 -0.002 0.000 0.269 3 A C -0.520 176.919 177.584 -0.241 0.000 1.094 3 A CA -0.248 51.532 52.037 -0.428 0.000 0.807 3 A CB 0.773 19.164 19.000 -1.014 0.000 1.047 3 A HN 0.670 nan 8.150 nan 0.000 0.487 4 E N 1.747 121.818 120.200 -0.216 0.000 2.167 4 E HA 0.392 4.741 4.350 -0.002 0.000 0.284 4 E C -0.997 175.513 176.600 -0.150 0.000 1.016 4 E CA -0.553 55.763 56.400 -0.140 0.000 0.817 4 E CB 0.445 30.085 29.700 -0.100 0.000 1.080 4 E HN 0.460 nan 8.360 nan 0.000 0.397 5 I N 6.151 126.648 120.570 -0.121 0.000 2.336 5 I HA 0.263 4.432 4.170 -0.002 0.000 0.292 5 I C -0.230 175.841 176.117 -0.077 0.000 0.991 5 I CA -0.708 60.522 61.300 -0.117 0.000 1.227 5 I CB 0.833 38.757 38.000 -0.128 0.000 1.366 5 I HN 0.566 nan 8.210 nan 0.000 0.466 6 L N 7.207 128.391 121.223 -0.065 0.000 2.342 6 L HA 0.525 4.864 4.340 -0.002 0.000 0.276 6 L C -0.462 176.390 176.870 -0.029 0.000 0.997 6 L CA -0.378 54.452 54.840 -0.016 0.000 0.838 6 L CB 1.574 43.630 42.059 -0.005 0.000 1.224 6 L HN 0.357 nan 8.230 nan 0.000 0.416 7 L N 2.497 123.699 121.223 -0.035 0.000 2.331 7 L HA 0.620 4.959 4.340 -0.002 0.000 0.275 7 L C -0.036 176.905 176.870 0.118 0.000 1.022 7 L CA -0.402 54.399 54.840 -0.065 0.000 0.812 7 L CB 2.141 43.975 42.059 -0.374 0.000 1.257 7 L HN 0.456 nan 8.230 nan 0.000 0.435 8 T N 3.677 118.279 114.554 0.081 0.000 2.815 8 T HA 0.518 4.866 4.350 -0.002 0.000 0.289 8 T C -0.273 174.502 174.700 0.125 0.000 1.000 8 T CA -0.435 61.734 62.100 0.116 0.000 0.958 8 T CB 0.841 69.753 68.868 0.074 0.000 0.944 8 T HN 0.262 nan 8.240 nan 0.000 0.442 9 L N 3.762 125.093 121.223 0.181 0.000 2.289 9 L HA 0.554 4.893 4.340 -0.002 0.000 0.285 9 L C 0.373 177.400 176.870 0.262 0.000 1.049 9 L CA -0.762 54.214 54.840 0.226 0.000 0.804 9 L CB 1.043 43.306 42.059 0.340 0.000 1.195 9 L HN 0.365 nan 8.230 nan 0.000 0.428 10 K N 4.591 125.110 120.400 0.198 0.000 2.259 10 K HA 0.739 5.057 4.320 -0.002 0.000 0.252 10 K C -1.212 175.451 176.600 0.106 0.000 0.936 10 K CA -0.670 55.716 56.287 0.165 0.000 0.810 10 K CB 2.553 35.112 32.500 0.098 0.000 1.143 10 K HN 0.432 nan 8.250 nan 0.000 0.427 11 L N 2.619 123.874 121.223 0.054 0.000 2.385 11 L HA 0.286 4.625 4.340 -0.002 0.000 0.273 11 L C -0.122 176.731 176.870 -0.028 0.000 0.990 11 L CA -0.633 54.170 54.840 -0.062 0.000 0.821 11 L CB 1.887 43.780 42.059 -0.278 0.000 1.279 11 L HN 0.746 nan 8.230 nan 0.000 0.412 12 Q N 2.683 122.468 119.800 -0.026 0.000 2.475 12 Q HA -0.259 4.080 4.340 -0.002 0.000 0.280 12 Q C 0.003 176.008 176.000 0.008 0.000 1.234 12 Q CA 0.725 56.521 55.803 -0.012 0.000 0.873 12 Q CB -1.141 27.585 28.738 -0.020 0.000 1.256 12 Q HN 0.798 nan 8.270 nan 0.000 0.475 13 Q N -2.227 117.584 119.800 0.017 0.000 2.481 13 Q HA -0.215 4.123 4.340 -0.002 0.000 0.258 13 Q C -0.612 175.410 176.000 0.036 0.000 0.961 13 Q CA 1.351 57.169 55.803 0.026 0.000 1.121 13 Q CB -0.366 28.383 28.738 0.019 0.000 1.503 13 Q HN 0.342 nan 8.270 nan 0.000 0.544 14 K N 0.639 121.069 120.400 0.050 0.000 2.385 14 K HA 0.384 4.703 4.320 -0.002 0.000 0.248 14 K C -0.431 176.232 176.600 0.104 0.000 0.955 14 K CA -1.067 55.260 56.287 0.066 0.000 0.816 14 K CB 1.624 34.162 32.500 0.063 0.000 1.250 14 K HN 0.031 nan 8.250 nan 0.000 0.434 15 L N 3.410 124.693 121.223 0.100 0.000 2.513 15 L HA 0.038 4.376 4.340 -0.002 0.000 0.272 15 L C 0.253 177.240 176.870 0.195 0.000 1.187 15 L CA 0.613 55.525 54.840 0.120 0.000 0.895 15 L CB -0.209 41.894 42.059 0.074 0.000 1.147 15 L HN 0.752 nan 8.230 nan 0.000 0.483 16 F N 5.127 125.099 119.950 0.036 0.000 2.536 16 F HA 0.548 5.076 4.527 0.001 0.000 0.278 16 F C 0.348 176.163 175.800 0.024 0.000 0.945 16 F CA 0.344 58.367 58.000 0.039 0.000 1.244 16 F CB 0.075 39.107 39.000 0.054 0.000 1.118 16 F HN 0.545 nan 8.300 nan 0.000 0.725 17 A N 1.280 123.957 122.820 -0.239 0.000 2.375 17 A HA 0.600 4.918 4.320 -0.002 0.000 0.295 17 A C -1.561 175.949 177.584 -0.123 0.000 1.066 17 A CA -0.304 51.496 52.037 -0.395 0.000 0.722 17 A CB 0.620 19.233 19.000 -0.645 0.000 1.206 17 A HN 0.416 nan 8.150 nan 0.000 0.435 18 D N 2.229 122.550 120.400 -0.131 0.000 2.689 18 D HA 0.565 5.204 4.640 -0.002 0.000 0.255 18 D C -2.409 173.830 176.300 -0.101 0.000 1.113 18 D CA -1.807 52.179 54.000 -0.022 0.000 1.115 18 D CB -0.017 40.781 40.800 -0.004 0.000 1.334 18 D HN 0.083 nan 8.370 nan 0.000 0.621 19 P HA -0.113 nan 4.420 nan 0.000 0.215 19 P C 1.459 178.697 177.300 -0.104 0.000 1.153 19 P CA 1.769 64.849 63.100 -0.033 0.000 0.853 19 P CB 0.153 31.873 31.700 0.033 0.000 0.788 20 R N -0.021 120.433 120.500 -0.078 0.000 2.092 20 R HA -0.078 4.260 4.340 -0.002 0.000 0.231 20 R C 2.174 178.406 176.300 -0.114 0.000 1.119 20 R CA 1.351 57.407 56.100 -0.073 0.000 0.970 20 R CB -0.213 30.056 30.300 -0.051 0.000 0.864 20 R HN 0.082 nan 8.270 nan 0.000 0.440 21 R N 0.069 120.474 120.500 -0.159 0.000 2.073 21 R HA -0.018 4.321 4.340 -0.002 0.000 0.229 21 R C 2.279 178.424 176.300 -0.258 0.000 1.120 21 R CA 1.060 57.041 56.100 -0.198 0.000 0.967 21 R CB -0.131 30.034 30.300 -0.224 0.000 0.862 21 R HN 0.236 nan 8.270 nan 0.000 0.436 22 I N 0.336 120.687 120.570 -0.365 0.000 2.315 22 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 22 I C 2.432 178.391 176.117 -0.263 0.000 1.117 22 I CA 1.217 62.260 61.300 -0.429 0.000 1.404 22 I CB -1.112 36.419 38.000 -0.782 0.000 1.071 22 I HN 0.141 nan 8.210 nan 0.000 0.419 23 S N 1.054 116.648 115.700 -0.178 0.000 2.359 23 S HA -0.209 4.259 4.470 -0.002 0.000 0.224 23 S C 2.076 176.676 174.600 0.000 0.000 1.035 23 S CA 1.502 59.661 58.200 -0.068 0.000 1.018 23 S CB -0.409 62.802 63.200 0.018 0.000 0.876 23 S HN 0.344 nan 8.310 nan 0.000 0.448 24 L N 1.816 123.015 121.223 -0.039 0.000 1.990 24 L HA -0.060 4.279 4.340 -0.002 0.000 0.213 24 L C 2.166 178.994 176.870 -0.070 0.000 1.072 24 L CA 1.859 56.675 54.840 -0.039 0.000 0.755 24 L CB -0.793 41.204 42.059 -0.104 0.000 0.889 24 L HN 0.416 nan 8.230 nan 0.000 0.432 25 L N -0.802 120.342 121.223 -0.131 0.000 2.042 25 L HA -0.262 4.077 4.340 -0.002 0.000 0.210 25 L C 2.626 179.421 176.870 -0.124 0.000 1.076 25 L CA 1.695 56.452 54.840 -0.138 0.000 0.749 25 L CB -0.675 41.281 42.059 -0.172 0.000 0.893 25 L HN 0.283 nan 8.230 nan 0.000 0.432 26 K N -1.049 119.258 120.400 -0.155 0.000 2.057 26 K HA -0.173 4.145 4.320 -0.002 0.000 0.207 26 K C 2.164 178.650 176.600 -0.190 0.000 1.049 26 K CA 1.170 57.340 56.287 -0.196 0.000 0.931 26 K CB -0.236 32.099 32.500 -0.275 0.000 0.714 26 K HN 0.360 nan 8.250 nan 0.000 0.440 27 H N 0.506 119.527 119.070 -0.081 0.000 2.423 27 H HA -0.001 4.554 4.556 -0.002 0.000 0.297 27 H C 2.156 177.444 175.328 -0.065 0.000 1.075 27 H CA 1.045 57.054 56.048 -0.065 0.000 1.342 27 H CB -0.034 29.690 29.762 -0.063 0.000 1.395 27 H HN 0.171 nan 8.280 nan 0.000 0.530 28 I N 0.480 121.061 120.570 0.018 0.000 2.179 28 I HA -0.251 3.917 4.170 -0.002 0.000 0.242 28 I C 2.803 178.903 176.117 -0.028 0.000 1.088 28 I CA 1.016 62.300 61.300 -0.028 0.000 1.357 28 I CB -0.292 37.660 38.000 -0.081 0.000 1.051 28 I HN 0.143 nan 8.210 nan 0.000 0.409 29 A N 1.003 123.795 122.820 -0.046 0.000 1.877 29 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 29 A C 2.278 179.842 177.584 -0.033 0.000 1.186 29 A CA 1.480 53.490 52.037 -0.044 0.000 0.620 29 A CB -0.844 18.118 19.000 -0.064 0.000 0.822 29 A HN 0.405 nan 8.150 nan 0.000 0.443 30 L N 0.098 121.299 121.223 -0.036 0.000 2.156 30 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 30 L C 2.754 179.629 176.870 0.009 0.000 1.095 30 L CA 1.532 56.361 54.840 -0.019 0.000 0.770 30 L CB -0.372 41.672 42.059 -0.025 0.000 0.914 30 L HN 0.604 nan 8.230 nan 0.000 0.439 31 S N -1.220 114.494 115.700 0.023 0.000 2.492 31 S HA 0.172 4.640 4.470 -0.002 0.000 0.218 31 S C 1.610 176.217 174.600 0.013 0.000 1.016 31 S CA 0.438 58.652 58.200 0.024 0.000 0.916 31 S CB 0.679 63.899 63.200 0.034 0.000 0.791 31 S HN 0.474 nan 8.310 nan 0.000 0.513 32 G N 1.007 109.811 108.800 0.007 0.000 2.159 32 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.256 32 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.256 32 G C 0.104 175.012 174.900 0.012 0.000 0.977 32 G CA 0.497 45.601 45.100 0.008 0.000 0.652 32 G HN 1.749 nan 8.290 nan 0.000 0.531 33 S N -1.595 114.111 115.700 0.010 0.000 2.570 33 S HA 0.729 5.197 4.470 -0.002 0.000 0.270 33 S C 1.018 175.620 174.600 0.003 0.000 1.149 33 S CA -0.305 57.907 58.200 0.020 0.000 0.837 33 S CB 1.336 64.555 63.200 0.032 0.000 1.124 33 S HN 0.320 nan 8.310 nan 0.000 0.465 34 I N 1.883 122.460 120.570 0.011 0.000 2.286 34 I HA -0.122 4.046 4.170 -0.002 0.000 0.245 34 I C 2.800 178.966 176.117 0.083 0.000 1.104 34 I CA 1.555 62.825 61.300 -0.050 0.000 1.397 34 I CB -0.685 37.200 38.000 -0.192 0.000 1.072 34 I HN 0.890 nan 8.210 nan 0.000 0.417 35 S N 0.565 116.372 115.700 0.178 0.000 2.368 35 S HA -0.257 4.211 4.470 -0.002 0.000 0.224 35 S C 1.973 176.606 174.600 0.055 0.000 1.029 35 S CA 1.076 59.367 58.200 0.152 0.000 0.988 35 S CB -0.440 62.748 63.200 -0.021 0.000 0.838 35 S HN 0.328 nan 8.310 nan 0.000 0.462 36 Q N 1.906 121.719 119.800 0.023 0.000 2.172 36 Q HA 0.189 4.527 4.340 -0.002 0.000 0.200 36 Q C 2.106 178.098 176.000 -0.014 0.000 0.964 36 Q CA 1.640 57.442 55.803 -0.001 0.000 0.855 36 Q CB -1.174 27.564 28.738 0.000 0.000 0.918 36 Q HN 0.623 nan 8.270 nan 0.000 0.444 37 G N -0.115 108.684 108.800 -0.002 0.000 2.418 37 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.217 37 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.217 37 G C 1.452 176.326 174.900 -0.044 0.000 1.158 37 G CA 0.846 45.946 45.100 0.000 0.000 0.771 37 G HN 0.494 nan 8.290 nan 0.000 0.545 38 A N 1.023 123.821 122.820 -0.036 0.000 1.902 38 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 38 A C 2.314 179.860 177.584 -0.062 0.000 1.181 38 A CA 1.995 54.006 52.037 -0.043 0.000 0.623 38 A CB -0.353 18.655 19.000 0.014 0.000 0.818 38 A HN 0.390 nan 8.150 nan 0.000 0.443 39 K N -0.257 120.114 120.400 -0.049 0.000 2.026 39 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 39 K C 1.451 177.966 176.600 -0.141 0.000 1.048 39 K CA 1.493 57.740 56.287 -0.067 0.000 0.929 39 K CB -0.284 32.190 32.500 -0.043 0.000 0.713 39 K HN 0.358 nan 8.250 nan 0.000 0.439 40 D N 0.532 120.808 120.400 -0.207 0.000 2.219 40 D HA -0.100 4.539 4.640 -0.002 0.000 0.205 40 D C 1.502 177.356 176.300 -0.744 0.000 0.970 40 D CA 1.041 54.790 54.000 -0.417 0.000 0.851 40 D CB -0.012 40.547 40.800 -0.402 0.000 0.943 40 D HN 0.254 nan 8.370 nan 0.000 0.488 41 A N -0.418 122.087 122.820 -0.525 0.000 2.238 41 A HA 0.445 4.764 4.320 -0.002 0.000 0.210 41 A C 1.637 179.129 177.584 -0.152 0.000 1.179 41 A CA 0.838 52.687 52.037 -0.314 0.000 0.827 41 A CB -0.014 18.951 19.000 -0.058 0.000 0.856 41 A HN 0.203 nan 8.150 nan 0.000 0.488 42 G N -0.126 108.588 108.800 -0.143 0.000 2.171 42 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.238 42 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.238 42 G C 0.036 174.905 174.900 -0.052 0.000 1.039 42 G CA 0.396 45.447 45.100 -0.082 0.000 0.759 42 G HN 1.478 nan 8.290 nan 0.000 0.501 43 I N -2.443 118.098 120.570 -0.048 0.000 2.934 43 I HA 0.873 5.041 4.170 -0.002 0.000 0.306 43 I C 0.435 176.550 176.117 -0.003 0.000 1.110 43 I CA -0.729 60.555 61.300 -0.027 0.000 1.019 43 I CB 2.060 40.038 38.000 -0.037 0.000 1.227 43 I HN 0.316 nan 8.210 nan 0.000 0.434 44 S N 2.650 118.360 115.700 0.017 0.000 2.600 44 S HA 0.130 4.599 4.470 -0.002 0.000 0.265 44 S C 0.783 175.440 174.600 0.096 0.000 1.325 44 S CA -0.180 58.056 58.200 0.061 0.000 1.002 44 S CB 0.627 63.866 63.200 0.065 0.000 0.921 44 S HN 0.814 nan 8.310 nan 0.000 0.554 45 Y N 1.689 122.002 120.300 0.022 0.000 2.165 45 Y HA -0.157 4.392 4.550 -0.002 0.000 0.286 45 Y C 2.470 178.439 175.900 0.115 0.000 1.155 45 Y CA 2.277 60.410 58.100 0.055 0.000 1.164 45 Y CB -0.307 38.201 38.460 0.080 0.000 0.978 45 Y HN 0.872 nan 8.280 nan 0.000 0.513 46 K N -0.626 119.841 120.400 0.112 0.000 2.026 46 K HA -0.194 4.124 4.320 -0.002 0.000 0.208 46 K C 2.521 179.133 176.600 0.020 0.000 1.048 46 K CA 1.645 57.964 56.287 0.053 0.000 0.929 46 K CB -0.561 31.993 32.500 0.091 0.000 0.713 46 K HN 0.335 nan 8.250 nan 0.000 0.439 47 S N 0.003 115.713 115.700 0.017 0.000 2.399 47 S HA -0.101 4.368 4.470 -0.002 0.000 0.231 47 S C 1.990 176.569 174.600 -0.036 0.000 1.022 47 S CA 1.126 59.327 58.200 0.001 0.000 0.983 47 S CB -0.280 62.922 63.200 0.003 0.000 0.803 47 S HN 0.463 nan 8.310 nan 0.000 0.480 48 A N 0.284 123.051 122.820 -0.087 0.000 1.877 48 A HA -0.026 4.293 4.320 -0.002 0.000 0.216 48 A C 1.923 179.381 177.584 -0.210 0.000 1.186 48 A CA 1.286 53.214 52.037 -0.182 0.000 0.620 48 A CB -1.318 17.530 19.000 -0.253 0.000 0.822 48 A HN 0.804 nan 8.150 nan 0.000 0.443 49 W N 0.296 121.448 121.300 -0.248 0.000 2.402 49 W HA -0.103 4.555 4.660 -0.003 0.000 0.286 49 W C 1.690 178.139 176.519 -0.118 0.000 1.221 49 W CA 0.737 57.955 57.345 -0.213 0.000 1.257 49 W CB 0.055 29.322 29.460 -0.321 0.000 1.120 49 W HN 0.350 nan 8.180 nan 0.000 0.551 50 D N -0.087 120.396 120.400 0.138 0.000 2.123 50 D HA -0.186 4.453 4.640 -0.002 0.000 0.196 50 D C 2.176 178.518 176.300 0.070 0.000 0.992 50 D CA 1.831 55.884 54.000 0.089 0.000 0.833 50 D CB -0.797 40.032 40.800 0.049 0.000 0.954 50 D HN 0.130 nan 8.370 nan 0.000 0.455 51 A N 0.582 123.417 122.820 0.025 0.000 1.873 51 A HA -0.107 4.211 4.320 -0.002 0.000 0.215 51 A C 2.390 179.986 177.584 0.019 0.000 1.186 51 A CA 0.887 52.924 52.037 0.001 0.000 0.616 51 A CB -0.721 18.245 19.000 -0.056 0.000 0.823 51 A HN 0.182 nan 8.150 nan 0.000 0.442 52 I N 0.223 120.790 120.570 -0.004 0.000 2.163 52 I HA -0.291 3.878 4.170 -0.002 0.000 0.243 52 I C 2.176 178.382 176.117 0.148 0.000 1.085 52 I CA 1.339 62.648 61.300 0.015 0.000 1.347 52 I CB -0.554 37.360 38.000 -0.144 0.000 1.044 52 I HN 0.302 nan 8.210 nan 0.000 0.408 53 N N 0.630 119.466 118.700 0.226 0.000 2.104 53 N HA -0.148 4.591 4.740 -0.002 0.000 0.190 53 N C 1.069 176.659 175.510 0.133 0.000 1.024 53 N CA 0.790 53.954 53.050 0.190 0.000 0.853 53 N CB -0.279 38.307 38.487 0.165 0.000 1.008 53 N HN 0.474 nan 8.380 nan 0.000 0.424 57 Q N 1.553 121.407 119.800 0.091 0.000 2.020 57 Q HA 0.050 4.389 4.340 -0.002 0.000 0.202 57 Q C 1.883 177.897 176.000 0.024 0.000 0.982 57 Q CA 1.272 57.103 55.803 0.046 0.000 0.838 57 Q CB -0.154 28.613 28.738 0.047 0.000 0.899 57 Q HN 0.416 nan 8.270 nan 0.000 0.423 58 L N 0.708 121.956 121.223 0.041 0.000 2.083 58 L HA -0.176 4.162 4.340 -0.002 0.000 0.209 58 L C 2.587 179.370 176.870 -0.145 0.000 1.083 58 L CA 1.605 56.421 54.840 -0.040 0.000 0.752 58 L CB -0.496 41.550 42.059 -0.021 0.000 0.899 58 L HN 0.259 nan 8.230 nan 0.000 0.433 59 S N -1.466 114.166 115.700 -0.112 0.000 2.496 59 S HA -0.071 4.397 4.470 -0.002 0.000 0.224 59 S C 0.839 175.438 174.600 -0.002 0.000 0.996 59 S CA 0.331 58.449 58.200 -0.136 0.000 0.927 59 S CB -0.008 63.203 63.200 0.019 0.000 0.774 59 S HN 0.498 nan 8.310 nan 0.000 0.524 60 E N -0.310 119.872 120.200 -0.029 0.000 3.070 60 E HA -0.199 4.150 4.350 -0.002 0.000 0.285 60 E C -0.581 175.871 176.600 -0.246 0.000 0.972 60 E CA 0.889 57.228 56.400 -0.102 0.000 0.915 60 E CB -1.778 27.848 29.700 -0.124 0.000 1.466 60 E HN 0.778 nan 8.360 nan 0.000 0.432 61 H N -1.251 117.664 119.070 -0.259 0.000 2.908 61 H HA 0.533 5.087 4.556 -0.002 0.000 0.350 61 H C -0.172 175.082 175.328 -0.123 0.000 1.217 61 H CA -0.773 55.083 56.048 -0.319 0.000 1.168 61 H CB 0.912 30.147 29.762 -0.878 0.000 1.891 61 H HN -0.105 nan 8.280 nan 0.000 0.566 62 I N 2.224 122.845 120.570 0.086 0.000 2.354 62 I HA 0.042 4.211 4.170 -0.002 0.000 0.292 62 I C 0.360 176.588 176.117 0.185 0.000 0.989 62 I CA -0.270 61.102 61.300 0.120 0.000 1.188 62 I CB 1.381 39.436 38.000 0.092 0.000 1.342 62 I HN 0.526 nan 8.210 nan 0.000 0.457 63 L N 6.584 127.918 121.223 0.185 0.000 2.298 63 L HA 0.193 4.532 4.340 -0.002 0.000 0.209 63 L C 0.409 177.338 176.870 0.099 0.000 1.084 63 L CA 0.955 55.907 54.840 0.188 0.000 0.816 63 L CB 0.065 42.218 42.059 0.156 0.000 0.967 63 L HN 0.319 nan 8.230 nan 0.000 0.460 64 V N -0.848 119.108 119.914 0.070 0.000 2.709 64 V HA 0.473 4.592 4.120 -0.002 0.000 0.308 64 V C -0.579 175.560 176.094 0.075 0.000 1.062 64 V CA -0.952 61.364 62.300 0.027 0.000 0.901 64 V CB 2.314 34.093 31.823 -0.072 0.000 1.003 64 V HN 0.074 nan 8.190 nan 0.000 0.425 65 E N 1.587 121.829 120.200 0.070 0.000 2.393 65 E HA 0.481 4.830 4.350 -0.002 0.000 0.273 65 E C -0.975 175.676 176.600 0.085 0.000 0.918 65 E CA -1.111 55.345 56.400 0.093 0.000 0.773 65 E CB 3.002 32.748 29.700 0.076 0.000 1.275 65 E HN 0.617 nan 8.360 nan 0.000 0.451 66 R N 0.874 121.434 120.500 0.100 0.000 2.543 66 R HA 0.405 4.743 4.340 -0.002 0.000 0.277 66 R C -0.634 175.702 176.300 0.059 0.000 1.074 66 R CA 0.010 56.161 56.100 0.085 0.000 1.076 66 R CB 0.633 30.987 30.300 0.090 0.000 0.993 66 R HN 0.514 nan 8.270 nan 0.000 0.459 67 A N 3.129 125.979 122.820 0.049 0.000 2.302 67 A HA 0.408 4.727 4.320 -0.002 0.000 0.285 67 A C -0.286 177.319 177.584 0.034 0.000 1.105 67 A CA -0.471 51.589 52.037 0.037 0.000 0.816 67 A CB 0.964 19.982 19.000 0.030 0.000 1.067 67 A HN 0.840 nan 8.150 nan 0.000 0.489 75 G N -0.953 107.870 108.800 0.039 0.000 2.522 75 G HA2 0.793 4.752 3.960 -0.002 0.000 0.304 75 G HA3 0.793 4.752 3.960 -0.002 0.000 0.304 75 G C 0.146 175.073 174.900 0.045 0.000 1.210 75 G CA 0.333 45.457 45.100 0.039 0.000 0.960 75 G HN 1.589 nan 8.290 nan 0.000 0.497 76 A N -0.785 122.057 122.820 0.037 0.000 2.301 76 A HA 0.716 5.035 4.320 -0.002 0.000 0.312 76 A C 0.004 177.595 177.584 0.012 0.000 1.182 76 A CA -0.360 51.695 52.037 0.029 0.000 0.826 76 A CB 1.020 20.024 19.000 0.007 0.000 1.134 76 A HN 1.814 nan 8.150 nan 0.000 0.501 77 V N 0.534 120.457 119.914 0.015 0.000 3.040 77 V HA 0.667 4.785 4.120 -0.002 0.000 0.312 77 V C -0.318 175.779 176.094 0.006 0.000 1.115 77 V CA -1.066 61.239 62.300 0.008 0.000 0.998 77 V CB 1.378 33.211 31.823 0.017 0.000 1.042 77 V HN 0.762 nan 8.190 nan 0.000 0.433 78 L N 3.039 124.261 121.223 -0.003 0.000 2.380 78 L HA 0.454 4.793 4.340 -0.002 0.000 0.273 78 L C 1.176 178.062 176.870 0.026 0.000 1.138 78 L CA 0.054 54.894 54.840 0.001 0.000 0.832 78 L CB 1.435 43.481 42.059 -0.022 0.000 1.124 78 L HN 1.072 nan 8.230 nan 0.000 0.454 79 T N -0.767 113.820 114.554 0.055 0.000 2.770 79 T HA 0.152 4.501 4.350 -0.002 0.000 0.281 79 T C 1.175 175.923 174.700 0.079 0.000 0.981 79 T CA -0.574 61.575 62.100 0.080 0.000 0.955 79 T CB 1.075 70.020 68.868 0.128 0.000 1.060 79 T HN 0.686 nan 8.240 nan 0.000 0.531 80 R N -0.606 119.951 120.500 0.095 0.000 2.096 80 R HA -0.212 4.127 4.340 -0.002 0.000 0.240 80 R C 2.096 178.456 176.300 0.100 0.000 1.139 80 R CA 1.761 57.913 56.100 0.087 0.000 0.952 80 R CB -0.804 29.558 30.300 0.104 0.000 0.854 80 R HN 0.799 nan 8.270 nan 0.000 0.436 81 Y N 0.637 120.956 120.300 0.031 0.000 2.200 81 Y HA -0.010 4.539 4.550 -0.001 0.000 0.290 81 Y C 2.247 178.141 175.900 -0.010 0.000 1.137 81 Y CA 1.795 59.892 58.100 -0.006 0.000 1.163 81 Y CB -0.672 37.788 38.460 0.000 0.000 0.988 81 Y HN 0.229 nan 8.280 nan 0.000 0.518 82 G N -0.400 108.452 108.800 0.087 0.000 2.476 82 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.218 82 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.218 82 G C 1.460 176.297 174.900 -0.106 0.000 1.164 82 G CA 1.097 46.186 45.100 -0.019 0.000 0.768 82 G HN 0.484 nan 8.290 nan 0.000 0.560 83 Q N -0.651 119.108 119.800 -0.069 0.000 2.167 83 Q HA 0.016 4.355 4.340 -0.002 0.000 0.202 83 Q C 2.622 178.558 176.000 -0.107 0.000 0.970 83 Q CA 0.798 56.556 55.803 -0.076 0.000 0.855 83 Q CB -0.078 28.637 28.738 -0.038 0.000 0.911 83 Q HN 0.458 nan 8.270 nan 0.000 0.438 84 R N 0.450 120.861 120.500 -0.149 0.000 2.092 84 R HA -0.140 4.198 4.340 -0.002 0.000 0.231 84 R C 2.198 178.358 176.300 -0.232 0.000 1.119 84 R CA 0.776 56.770 56.100 -0.176 0.000 0.970 84 R CB -0.124 30.057 30.300 -0.198 0.000 0.864 84 R HN 0.197 nan 8.270 nan 0.000 0.440 85 L N 1.073 122.081 121.223 -0.358 0.000 2.017 85 L HA -0.112 4.226 4.340 -0.002 0.000 0.208 85 L C 1.962 178.750 176.870 -0.138 0.000 1.073 85 L CA 1.690 56.361 54.840 -0.283 0.000 0.745 85 L CB -0.382 41.471 42.059 -0.344 0.000 0.894 85 L HN 0.215 nan 8.230 nan 0.000 0.432 86 I N -0.628 119.854 120.570 -0.147 0.000 2.151 86 I HA -0.353 3.816 4.170 -0.002 0.000 0.243 86 I C 2.597 178.701 176.117 -0.022 0.000 1.080 86 I CA 1.737 62.977 61.300 -0.101 0.000 1.339 86 I CB -0.410 37.520 38.000 -0.116 0.000 1.039 86 I HN 0.425 nan 8.210 nan 0.000 0.409 87 Q N 1.109 120.881 119.800 -0.045 0.000 2.084 87 Q HA -0.227 4.111 4.340 -0.002 0.000 0.202 87 Q C 2.102 178.097 176.000 -0.009 0.000 0.978 87 Q CA 1.744 57.531 55.803 -0.026 0.000 0.844 87 Q CB -0.398 28.316 28.738 -0.040 0.000 0.898 87 Q HN 0.472 nan 8.270 nan 0.000 0.426 88 L N -0.620 120.593 121.223 -0.016 0.000 2.017 88 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 88 L C 2.145 179.033 176.870 0.029 0.000 1.073 88 L CA 1.916 56.755 54.840 -0.002 0.000 0.745 88 L CB -0.680 41.372 42.059 -0.011 0.000 0.894 88 L HN 0.430 nan 8.230 nan 0.000 0.432 89 Y N 0.278 120.532 120.300 -0.077 0.000 2.128 89 Y HA -0.308 4.240 4.550 -0.003 0.000 0.284 89 Y C 2.241 178.101 175.900 -0.066 0.000 1.154 89 Y CA 2.181 60.239 58.100 -0.070 0.000 1.149 89 Y CB -0.195 38.207 38.460 -0.097 0.000 0.976 89 Y HN 0.304 nan 8.280 nan 0.000 0.505 90 D N -0.065 120.416 120.400 0.135 0.000 2.144 90 D HA -0.147 4.491 4.640 -0.002 0.000 0.200 90 D C 2.206 178.479 176.300 -0.044 0.000 0.978 90 D CA 1.292 55.320 54.000 0.047 0.000 0.833 90 D CB -0.278 40.554 40.800 0.053 0.000 0.961 90 D HN 0.398 nan 8.370 nan 0.000 0.470 91 L N -0.009 121.190 121.223 -0.039 0.000 2.109 91 L HA -0.077 4.262 4.340 -0.002 0.000 0.207 91 L C 2.483 179.303 176.870 -0.084 0.000 1.086 91 L CA 0.465 55.271 54.840 -0.055 0.000 0.760 91 L CB -0.219 41.819 42.059 -0.034 0.000 0.910 91 L HN 0.049 nan 8.230 nan 0.000 0.437 92 L N -0.383 120.776 121.223 -0.106 0.000 2.017 92 L HA -0.226 4.112 4.340 -0.002 0.000 0.208 92 L C 2.884 179.649 176.870 -0.175 0.000 1.073 92 L CA 1.276 56.037 54.840 -0.132 0.000 0.745 92 L CB -0.627 41.331 42.059 -0.168 0.000 0.894 92 L HN 0.265 nan 8.230 nan 0.000 0.432 93 A N -0.554 122.122 122.820 -0.240 0.000 1.908 93 A HA -0.312 4.006 4.320 -0.002 0.000 0.218 93 A C 2.236 179.729 177.584 -0.152 0.000 1.181 93 A CA 2.032 53.936 52.037 -0.223 0.000 0.627 93 A CB -0.651 18.210 19.000 -0.232 0.000 0.818 93 A HN 0.547 nan 8.150 nan 0.000 0.445 94 Q N -0.377 119.343 119.800 -0.134 0.000 2.124 94 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 94 Q C 1.916 177.799 176.000 -0.193 0.000 0.977 94 Q CA 1.684 57.404 55.803 -0.139 0.000 0.850 94 Q CB -0.275 28.395 28.738 -0.114 0.000 0.901 94 Q HN 0.709 nan 8.270 nan 0.000 0.429 95 I N 0.898 121.364 120.570 -0.173 0.000 2.226 95 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 95 I C 2.347 178.360 176.117 -0.173 0.000 1.100 95 I CA 0.903 62.084 61.300 -0.198 0.000 1.374 95 I CB -0.248 37.710 38.000 -0.071 0.000 1.057 95 I HN 0.272 nan 8.210 nan 0.000 0.413 96 Q N 0.221 119.953 119.800 -0.113 0.000 2.119 96 Q HA -0.249 4.089 4.340 -0.002 0.000 0.201 96 Q C 2.049 178.026 176.000 -0.040 0.000 0.972 96 Q CA 1.422 57.189 55.803 -0.061 0.000 0.847 96 Q CB -0.528 28.167 28.738 -0.072 0.000 0.903 96 Q HN 0.581 nan 8.270 nan 0.000 0.433 97 Q N 0.942 120.690 119.800 -0.088 0.000 2.084 97 Q HA -0.125 4.214 4.340 -0.002 0.000 0.202 97 Q C 1.862 177.830 176.000 -0.054 0.000 0.978 97 Q CA 1.332 57.104 55.803 -0.051 0.000 0.844 97 Q CB 0.171 28.858 28.738 -0.085 0.000 0.898 97 Q HN 0.255 nan 8.270 nan 0.000 0.426 98 K N -0.318 119.938 120.400 -0.240 0.000 2.057 98 K HA -0.110 4.209 4.320 -0.002 0.000 0.207 98 K C 2.068 178.541 176.600 -0.212 0.000 1.049 98 K CA 1.036 57.072 56.287 -0.419 0.000 0.931 98 K CB -0.163 31.666 32.500 -1.118 0.000 0.714 98 K HN 0.232 nan 8.250 nan 0.000 0.440 99 A N 1.029 123.787 122.820 -0.103 0.000 1.902 99 A HA -0.183 4.135 4.320 -0.002 0.000 0.217 99 A C 1.985 179.637 177.584 0.114 0.000 1.181 99 A CA 1.180 53.306 52.037 0.149 0.000 0.623 99 A CB -0.680 18.406 19.000 0.144 0.000 0.818 99 A HN 0.333 nan 8.150 nan 0.000 0.443 100 F N 1.297 121.233 119.950 -0.022 0.000 2.134 100 F HA -0.181 4.344 4.527 -0.003 0.000 0.299 100 F C 1.794 177.591 175.800 -0.004 0.000 1.097 100 F CA 1.999 59.990 58.000 -0.015 0.000 1.264 100 F CB -0.174 38.806 39.000 -0.033 0.000 1.001 100 F HN 0.244 nan 8.300 nan 0.000 0.479 101 D N -0.065 120.364 120.400 0.048 0.000 2.149 101 D HA -0.174 4.465 4.640 -0.002 0.000 0.198 101 D C 2.497 178.756 176.300 -0.067 0.000 0.990 101 D CA 1.615 55.603 54.000 -0.020 0.000 0.839 101 D CB -0.574 40.245 40.800 0.031 0.000 0.948 101 D HN 0.240 nan 8.370 nan 0.000 0.460 102 V N 0.933 120.846 119.914 -0.002 0.000 2.515 102 V HA -0.180 3.939 4.120 -0.002 0.000 0.250 102 V C 2.398 178.438 176.094 -0.089 0.000 1.058 102 V CA 0.780 63.081 62.300 0.002 0.000 1.064 102 V CB -0.337 31.544 31.823 0.098 0.000 0.675 102 V HN 0.123 nan 8.190 nan 0.000 0.461 103 L N 0.122 121.241 121.223 -0.173 0.000 2.017 103 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 103 L C 2.526 179.233 176.870 -0.271 0.000 1.073 103 L CA 2.206 56.906 54.840 -0.234 0.000 0.745 103 L CB -0.606 41.255 42.059 -0.330 0.000 0.894 103 L HN 0.275 nan 8.230 nan 0.000 0.432 104 S N -0.024 115.445 115.700 -0.386 0.000 2.356 104 S HA -0.154 4.315 4.470 -0.002 0.000 0.223 104 S C 1.420 175.930 174.600 -0.150 0.000 1.032 104 S CA 1.531 59.550 58.200 -0.303 0.000 1.005 104 S CB -0.540 62.462 63.200 -0.329 0.000 0.867 104 S HN 0.651 nan 8.310 nan 0.000 0.449 105 D N 0.243 120.577 120.400 -0.109 0.000 2.354 105 D HA 0.104 4.743 4.640 -0.002 0.000 0.209 105 D C -0.110 176.156 176.300 -0.056 0.000 1.015 105 D CA 0.126 54.089 54.000 -0.062 0.000 0.867 105 D CB -0.236 40.544 40.800 -0.035 0.000 0.933 105 D HN 0.150 nan 8.370 nan 0.000 0.520 106 D N 1.652 122.010 120.400 -0.069 0.000 10.873 106 D HA -0.128 4.511 4.640 -0.002 0.000 0.355 106 D C -1.032 175.239 176.300 -0.048 0.000 3.125 106 D CA 1.080 55.044 54.000 -0.060 0.000 2.637 106 D CB 0.280 41.049 40.800 -0.051 0.000 1.188 106 D HN 0.362 nan 8.370 nan 0.000 0.939 107 D N -0.958 119.411 120.400 -0.052 0.000 2.755 107 D HA 0.523 5.161 4.640 -0.002 0.000 0.277 107 D C -0.405 175.860 176.300 -0.059 0.000 1.261 107 D CA 0.023 53.991 54.000 -0.053 0.000 0.759 107 D CB 0.527 41.291 40.800 -0.060 0.000 1.279 107 D HN 0.409 nan 8.370 nan 0.000 0.420 108 A N 0.198 122.986 122.820 -0.053 0.000 2.218 108 A HA 0.300 4.618 4.320 -0.002 0.000 0.209 108 A C 0.985 178.526 177.584 -0.072 0.000 1.168 108 A CA -0.025 51.985 52.037 -0.044 0.000 0.804 108 A CB -0.415 18.575 19.000 -0.018 0.000 0.834 108 A HN 0.473 nan 8.150 nan 0.000 0.482 109 L N 0.630 121.767 121.223 -0.144 0.000 2.417 109 L HA 0.266 4.604 4.340 -0.002 0.000 0.268 109 L C -2.353 174.345 176.870 -0.287 0.000 1.158 109 L CA -1.919 52.731 54.840 -0.317 0.000 0.819 109 L CB -0.193 41.554 42.059 -0.520 0.000 1.112 109 L HN 0.007 nan 8.230 nan 0.000 0.458 110 P HA -0.017 nan 4.420 nan 0.000 0.268 110 P C 0.261 177.443 177.300 -0.197 0.000 1.204 110 P CA -0.254 62.734 63.100 -0.187 0.000 0.768 110 P CB 0.703 32.333 31.700 -0.116 0.000 0.842 111 L N 3.240 124.399 121.223 -0.107 0.000 2.509 111 L HA 0.013 4.352 4.340 -0.002 0.000 0.222 111 L C 1.406 178.255 176.870 -0.036 0.000 1.123 111 L CA 1.185 55.983 54.840 -0.071 0.000 0.856 111 L CB -0.917 41.123 42.059 -0.032 0.000 0.985 111 L HN 0.315 nan 8.230 nan 0.000 0.456 112 N N -2.122 116.559 118.700 -0.030 0.000 2.398 112 N HA -0.008 4.731 4.740 -0.002 0.000 0.188 112 N C 0.640 176.149 175.510 -0.002 0.000 1.122 112 N CA 0.229 53.276 53.050 -0.004 0.000 0.866 112 N CB -0.255 38.235 38.487 0.006 0.000 0.970 112 N HN 0.201 nan 8.380 nan 0.000 0.462 113 S N 0.573 116.253 115.700 -0.033 0.000 2.475 113 S HA 0.249 4.717 4.470 -0.002 0.000 0.281 113 S C 0.981 175.579 174.600 -0.002 0.000 1.198 113 S CA -0.810 57.388 58.200 -0.005 0.000 1.063 113 S CB 0.590 63.761 63.200 -0.047 0.000 0.972 113 S HN 0.158 nan 8.310 nan 0.000 0.486 114 L N 6.190 127.435 121.223 0.036 0.000 2.012 114 L HA 0.027 4.365 4.340 -0.002 0.000 0.210 114 L C 2.013 178.909 176.870 0.043 0.000 1.073 114 L CA 1.898 56.762 54.840 0.040 0.000 0.748 114 L CB -1.055 41.031 42.059 0.046 0.000 0.891 114 L HN 0.812 nan 8.230 nan 0.000 0.431 115 L N -0.070 121.206 121.223 0.089 0.000 2.042 115 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 115 L C 2.487 179.414 176.870 0.094 0.000 1.076 115 L CA 2.120 57.033 54.840 0.122 0.000 0.749 115 L CB -1.028 41.156 42.059 0.209 0.000 0.893 115 L HN 0.317 nan 8.230 nan 0.000 0.432 116 A N -0.833 121.995 122.820 0.014 0.000 1.972 116 A HA -0.065 4.254 4.320 -0.002 0.000 0.219 116 A C 2.411 179.823 177.584 -0.287 0.000 1.169 116 A CA 1.564 53.458 52.037 -0.239 0.000 0.635 116 A CB -0.983 17.658 19.000 -0.598 0.000 0.810 116 A HN 0.563 nan 8.150 nan 0.000 0.446 117 A N -0.113 122.586 122.820 -0.202 0.000 1.930 117 A HA -0.010 4.309 4.320 -0.002 0.000 0.217 117 A C 2.073 179.545 177.584 -0.186 0.000 1.175 117 A CA 1.363 53.254 52.037 -0.243 0.000 0.627 117 A CB -0.506 18.521 19.000 0.045 0.000 0.815 117 A HN 0.477 nan 8.150 nan 0.000 0.443 118 I N -0.938 119.597 120.570 -0.058 0.000 2.202 118 I HA -0.208 3.960 4.170 -0.002 0.000 0.242 118 I C 2.839 178.928 176.117 -0.047 0.000 1.091 118 I CA 1.480 62.776 61.300 -0.007 0.000 1.368 118 I CB -0.219 37.793 38.000 0.020 0.000 1.058 118 I HN 0.375 nan 8.210 nan 0.000 0.410 119 S N 0.573 116.231 115.700 -0.070 0.000 2.356 119 S HA -0.171 4.298 4.470 -0.002 0.000 0.223 119 S C 2.209 176.722 174.600 -0.144 0.000 1.032 119 S CA 1.411 59.572 58.200 -0.066 0.000 1.005 119 S CB -0.139 63.060 63.200 -0.002 0.000 0.867 119 S HN 0.302 nan 8.310 nan 0.000 0.449 120 R N -0.876 119.415 120.500 -0.349 0.000 2.090 120 R HA 0.042 4.381 4.340 -0.002 0.000 0.228 120 R C 1.505 177.644 176.300 -0.269 0.000 1.110 120 R CA 1.532 57.351 56.100 -0.469 0.000 0.973 120 R CB -0.279 29.403 30.300 -1.030 0.000 0.869 120 R HN 0.522 nan 8.270 nan 0.000 0.440 121 F N -1.999 117.949 119.950 -0.004 0.000 2.706 121 F HA 0.237 4.762 4.527 -0.003 0.000 0.308 121 F C 1.960 177.758 175.800 -0.003 0.000 1.095 121 F CA -0.448 57.548 58.000 -0.005 0.000 1.244 121 F CB 0.768 39.763 39.000 -0.008 0.000 1.063 121 F HN -0.066 nan 8.300 nan 0.000 0.582 122 S N -0.296 115.479 115.700 0.125 0.000 3.325 122 S HA 0.188 4.656 4.470 -0.002 0.000 0.254 122 S C -0.041 174.583 174.600 0.040 0.000 1.084 122 S CA -0.196 58.053 58.200 0.082 0.000 0.786 122 S CB -0.353 62.891 63.200 0.075 0.000 0.849 122 S HN 0.047 nan 8.310 nan 0.000 0.483 123 L N 3.904 125.139 121.223 0.021 0.000 2.410 123 L HA 0.473 4.811 4.340 -0.002 0.000 0.273 123 L C -0.840 176.028 176.870 -0.003 0.000 1.144 123 L CA 0.680 55.522 54.840 0.004 0.000 0.863 123 L CB 0.743 42.800 42.059 -0.005 0.000 1.140 123 L HN 0.289 nan 8.230 nan 0.000 0.463 124 Q N 4.017 123.812 119.800 -0.008 0.000 2.323 124 Q HA 0.507 4.846 4.340 -0.002 0.000 0.271 124 Q C -0.961 175.023 176.000 -0.027 0.000 1.048 124 Q CA -0.501 55.293 55.803 -0.014 0.000 0.792 124 Q CB 2.233 30.967 28.738 -0.007 0.000 1.280 124 Q HN 0.684 nan 8.270 nan 0.000 0.441 125 T N 0.257 114.787 114.554 -0.040 0.000 2.908 125 T HA 0.221 4.570 4.350 -0.002 0.000 0.290 125 T C 1.268 175.937 174.700 -0.052 0.000 1.034 125 T CA -0.366 61.703 62.100 -0.052 0.000 1.010 125 T CB 1.378 70.200 68.868 -0.077 0.000 1.068 125 T HN 0.611 nan 8.240 nan 0.000 0.481 126 S N 0.956 116.627 115.700 -0.049 0.000 2.423 126 S HA 0.076 4.545 4.470 -0.002 0.000 0.231 126 S C 1.247 175.816 174.600 -0.053 0.000 1.014 126 S CA 0.191 58.367 58.200 -0.042 0.000 0.965 126 S CB -0.383 62.798 63.200 -0.033 0.000 0.785 126 S HN 0.927 nan 8.310 nan 0.000 0.495 127 A N 2.151 124.923 122.820 -0.079 0.000 2.520 127 A HA 0.354 4.672 4.320 -0.002 0.000 0.245 127 A C 1.192 178.709 177.584 -0.112 0.000 1.072 127 A CA -0.478 51.494 52.037 -0.108 0.000 0.761 127 A CB 0.183 19.087 19.000 -0.160 0.000 1.004 127 A HN 0.342 nan 8.150 nan 0.000 0.499 128 R N 1.464 121.904 120.500 -0.099 0.000 2.310 128 R HA 0.054 4.393 4.340 -0.002 0.000 0.202 128 R C -0.549 175.686 176.300 -0.107 0.000 0.933 128 R CA 0.194 56.249 56.100 -0.075 0.000 1.054 128 R CB -0.126 30.154 30.300 -0.033 0.000 0.985 128 R HN 0.666 nan 8.270 nan 0.000 0.489 129 N N 1.390 119.941 118.700 -0.247 0.000 2.392 129 N HA 0.102 4.841 4.740 -0.002 0.000 0.283 129 N C -0.871 174.291 175.510 -0.580 0.000 1.003 129 N CA -0.175 52.591 53.050 -0.474 0.000 0.892 129 N CB 2.130 40.076 38.487 -0.902 0.000 1.193 129 N HN 0.008 nan 8.380 nan 0.000 0.487 130 Q N 2.936 122.459 119.800 -0.463 0.000 3.147 130 Q HA 0.223 4.561 4.340 -0.002 0.000 0.224 130 Q C -1.595 174.368 176.000 -0.061 0.000 0.901 130 Q CA -0.678 54.965 55.803 -0.267 0.000 0.729 130 Q CB 0.799 29.467 28.738 -0.117 0.000 1.363 130 Q HN 0.461 nan 8.270 nan 0.000 0.467 131 W N 3.162 124.461 121.300 -0.003 0.000 2.469 131 W HA 0.368 5.026 4.660 -0.003 0.000 0.320 131 W C -0.203 176.356 176.519 0.067 0.000 1.086 131 W CA -1.504 55.862 57.345 0.034 0.000 1.211 131 W CB 0.400 29.872 29.460 0.020 0.000 1.298 131 W HN 0.488 nan 8.180 nan 0.000 0.525 132 F N 2.441 122.503 119.950 0.188 0.000 2.399 132 F HA 0.655 5.180 4.527 -0.003 0.000 0.342 132 F C 0.534 176.396 175.800 0.104 0.000 1.106 132 F CA 0.640 58.697 58.000 0.095 0.000 1.196 132 F CB 0.803 39.825 39.000 0.037 0.000 1.163 132 F HN 0.360 nan 8.300 nan 0.000 0.547 133 G N 2.004 110.418 108.800 -0.643 0.000 2.619 133 G HA2 0.553 4.512 3.960 -0.002 0.000 0.305 133 G HA3 0.553 4.512 3.960 -0.002 0.000 0.305 133 G C -1.658 172.906 174.900 -0.560 0.000 1.330 133 G CA -0.417 44.445 45.100 -0.397 0.000 0.789 133 G HN 0.805 nan 8.290 nan 0.000 0.487 134 T N -1.393 113.017 114.554 -0.239 0.000 2.912 134 T HA 0.607 4.956 4.350 -0.002 0.000 0.299 134 T C -0.244 174.408 174.700 -0.080 0.000 1.052 134 T CA -0.729 61.269 62.100 -0.171 0.000 0.996 134 T CB 1.713 70.531 68.868 -0.082 0.000 1.070 134 T HN 0.481 nan 8.240 nan 0.000 0.465 135 I N 2.476 123.007 120.570 -0.065 0.000 2.710 135 I HA 0.270 4.438 4.170 -0.002 0.000 0.286 135 I C 1.025 177.130 176.117 -0.020 0.000 1.181 135 I CA 0.456 61.738 61.300 -0.030 0.000 1.430 135 I CB 0.749 38.733 38.000 -0.027 0.000 1.367 135 I HN 0.891 nan 8.210 nan 0.000 0.577 136 T N 4.472 119.020 114.554 -0.010 0.000 2.888 136 T HA 0.714 5.062 4.350 -0.002 0.000 0.288 136 T C -0.141 174.544 174.700 -0.025 0.000 1.063 136 T CA -0.469 61.623 62.100 -0.013 0.000 1.010 136 T CB 1.629 70.494 68.868 -0.005 0.000 1.214 136 T HN 0.736 nan 8.240 nan 0.000 0.533 137 A N 2.042 124.841 122.820 -0.034 0.000 2.520 137 A HA 0.434 4.752 4.320 -0.002 0.000 0.235 137 A C 0.549 178.076 177.584 -0.096 0.000 1.065 137 A CA -0.092 51.910 52.037 -0.058 0.000 0.764 137 A CB -0.134 18.835 19.000 -0.051 0.000 1.002 137 A HN 0.904 nan 8.150 nan 0.000 0.502 138 R N 1.508 121.912 120.500 -0.159 0.000 2.694 138 R HA 0.214 4.553 4.340 -0.002 0.000 0.268 138 R C -0.544 175.537 176.300 -0.364 0.000 1.061 138 R CA 0.103 56.013 56.100 -0.318 0.000 1.133 138 R CB 0.348 30.347 30.300 -0.501 0.000 1.020 138 R HN 0.707 nan 8.270 nan 0.000 0.475 139 D N 0.463 120.597 120.400 -0.442 0.000 2.370 139 D HA 0.012 4.651 4.640 -0.002 0.000 0.230 139 D C -0.653 175.559 176.300 -0.147 0.000 1.143 139 D CA -0.216 53.667 54.000 -0.195 0.000 0.834 139 D CB -0.334 40.473 40.800 0.011 0.000 0.944 139 D HN 0.771 nan 8.370 nan 0.000 0.504 140 H N -3.417 115.668 119.070 0.025 0.000 3.079 140 H HA 0.367 4.921 4.556 -0.002 0.000 0.356 140 H C -0.339 174.991 175.328 0.003 0.000 1.221 140 H CA -0.835 55.224 56.048 0.019 0.000 1.185 140 H CB 0.547 30.330 29.762 0.035 0.000 1.882 140 H HN -0.377 nan 8.280 nan 0.000 0.543 141 D N 0.540 120.994 120.400 0.090 0.000 2.269 141 D HA -0.083 4.555 4.640 -0.002 0.000 0.208 141 D C 0.023 176.367 176.300 0.074 0.000 0.963 141 D CA 0.993 55.020 54.000 0.045 0.000 0.864 141 D CB 0.102 40.922 40.800 0.033 0.000 0.936 141 D HN 0.727 nan 8.370 nan 0.000 0.505 142 D N 0.410 120.888 120.400 0.131 0.000 2.313 142 D HA 0.059 4.697 4.640 -0.002 0.000 0.247 142 D C 0.255 176.647 176.300 0.153 0.000 1.094 142 D CA -0.474 53.586 54.000 0.099 0.000 0.925 142 D CB 1.854 42.688 40.800 0.056 0.000 1.188 142 D HN -0.245 nan 8.370 nan 0.000 0.430 143 V N 1.313 121.269 119.914 0.069 0.000 2.530 143 V HA 0.144 4.263 4.120 -0.002 0.000 0.282 143 V C 0.440 176.539 176.094 0.009 0.000 1.048 143 V CA -0.158 62.169 62.300 0.045 0.000 0.997 143 V CB 0.624 32.451 31.823 0.008 0.000 0.987 143 V HN 0.492 nan 8.190 nan 0.000 0.477 144 Q N 2.500 122.281 119.800 -0.032 0.000 2.458 144 Q HA 0.456 4.795 4.340 -0.002 0.000 0.282 144 Q C -0.784 175.142 176.000 -0.122 0.000 1.106 144 Q CA -0.949 54.798 55.803 -0.094 0.000 0.814 144 Q CB 2.009 30.648 28.738 -0.165 0.000 1.425 144 Q HN 0.510 nan 8.270 nan 0.000 0.437 145 Q N 2.415 122.205 119.800 -0.018 0.000 3.122 145 Q HA 0.120 4.459 4.340 -0.002 0.000 0.360 145 Q C -0.721 175.330 176.000 0.086 0.000 1.300 145 Q CA 0.172 55.981 55.803 0.011 0.000 0.982 145 Q CB -0.338 28.420 28.738 0.033 0.000 1.534 145 Q HN 0.555 nan 8.270 nan 0.000 0.474 146 H N -2.772 116.324 119.070 0.044 0.000 2.981 146 H HA 0.578 5.132 4.556 -0.002 0.000 0.327 146 H C -0.795 174.571 175.328 0.062 0.000 1.342 146 H CA -1.039 55.038 56.048 0.048 0.000 1.123 146 H CB 1.034 30.828 29.762 0.052 0.000 1.851 146 H HN -0.062 nan 8.280 nan 0.000 0.531 147 V N -0.935 119.089 119.914 0.184 0.000 2.732 147 V HA 0.443 4.561 4.120 -0.002 0.000 0.310 147 V C -0.279 175.971 176.094 0.260 0.000 1.053 147 V CA -0.891 61.482 62.300 0.121 0.000 0.957 147 V CB 1.915 33.773 31.823 0.059 0.000 1.018 147 V HN 0.730 nan 8.190 nan 0.000 0.452 148 D N 1.795 122.301 120.400 0.177 0.000 2.193 148 D HA 0.613 5.252 4.640 -0.002 0.000 0.244 148 D C -0.810 175.537 176.300 0.078 0.000 1.064 148 D CA -0.006 54.088 54.000 0.157 0.000 0.845 148 D CB 2.226 43.098 40.800 0.120 0.000 1.148 148 D HN 0.492 nan 8.370 nan 0.000 0.464 149 V N 3.071 123.031 119.914 0.075 0.000 2.588 149 V HA 0.376 4.495 4.120 -0.002 0.000 0.304 149 V C 0.114 176.231 176.094 0.039 0.000 1.042 149 V CA -0.803 61.524 62.300 0.045 0.000 0.877 149 V CB 2.068 33.928 31.823 0.061 0.000 0.996 149 V HN 0.343 nan 8.190 nan 0.000 0.425 150 L N 4.827 126.058 121.223 0.014 0.000 2.309 150 L HA 0.540 4.878 4.340 -0.002 0.000 0.282 150 L C 0.064 176.945 176.870 0.017 0.000 1.036 150 L CA -0.402 54.449 54.840 0.017 0.000 0.806 150 L CB 1.514 43.581 42.059 0.013 0.000 1.220 150 L HN 0.456 nan 8.230 nan 0.000 0.429 151 L N 1.641 122.880 121.223 0.027 0.000 2.464 151 L HA 0.213 4.551 4.340 -0.002 0.000 0.224 151 L C 1.570 178.485 176.870 0.075 0.000 1.219 151 L CA -0.035 54.830 54.840 0.041 0.000 0.831 151 L CB 0.323 42.376 42.059 -0.009 0.000 1.284 151 L HN 0.778 nan 8.230 nan 0.000 0.522 152 A N -0.089 122.805 122.820 0.123 0.000 2.209 152 A HA -0.117 4.201 4.320 -0.002 0.000 0.212 152 A C 1.335 178.963 177.584 0.073 0.000 1.158 152 A CA 1.031 53.162 52.037 0.156 0.000 0.742 152 A CB -0.761 18.338 19.000 0.164 0.000 0.790 152 A HN 0.860 nan 8.150 nan 0.000 0.472 153 D N -1.711 118.711 120.400 0.036 0.000 2.355 153 D HA 0.190 4.828 4.640 -0.002 0.000 0.218 153 D C 1.230 177.543 176.300 0.022 0.000 1.004 153 D CA 0.737 54.747 54.000 0.018 0.000 0.880 153 D CB -0.789 40.010 40.800 -0.001 0.000 0.911 153 D HN 0.615 nan 8.370 nan 0.000 0.528 154 G N 0.445 109.264 108.800 0.032 0.000 2.168 154 G HA2 -0.382 3.576 3.960 -0.002 0.000 0.257 154 G HA3 -0.382 3.576 3.960 -0.002 0.000 0.257 154 G C 0.890 175.798 174.900 0.015 0.000 0.997 154 G CA 0.897 46.013 45.100 0.027 0.000 0.708 154 G HN 0.505 nan 8.290 nan 0.000 0.520 155 K N -1.621 118.785 120.400 0.009 0.000 2.585 155 K HA 0.099 4.417 4.320 -0.002 0.000 0.198 155 K C 0.623 177.223 176.600 0.000 0.000 1.403 155 K CA 0.454 56.743 56.287 0.003 0.000 1.021 155 K CB 0.480 32.979 32.500 -0.001 0.000 1.558 155 K HN 0.186 nan 8.250 nan 0.000 0.524 156 T N 3.684 118.235 114.554 -0.005 0.000 2.769 156 T HA 0.174 4.522 4.350 -0.002 0.000 0.293 156 T C -0.127 174.575 174.700 0.004 0.000 0.931 156 T CA 0.254 62.347 62.100 -0.012 0.000 1.139 156 T CB 0.308 69.154 68.868 -0.037 0.000 0.881 156 T HN 0.057 nan 8.240 nan 0.000 0.532 157 R N 2.873 123.378 120.500 0.009 0.000 2.428 157 R HA 0.710 5.048 4.340 -0.002 0.000 0.294 157 R C -0.358 175.962 176.300 0.033 0.000 1.000 157 R CA -0.697 55.417 56.100 0.024 0.000 0.960 157 R CB 0.959 31.270 30.300 0.020 0.000 1.076 157 R HN 0.515 nan 8.270 nan 0.000 0.475 158 L N 1.621 122.883 121.223 0.065 0.000 2.409 158 L HA 0.567 4.906 4.340 -0.002 0.000 0.262 158 L C -0.728 176.189 176.870 0.077 0.000 0.992 158 L CA -1.271 53.625 54.840 0.093 0.000 0.817 158 L CB 2.062 44.264 42.059 0.239 0.000 1.350 158 L HN 0.609 nan 8.230 nan 0.000 0.411 159 K N 0.854 121.268 120.400 0.023 0.000 2.259 159 K HA 0.837 5.155 4.320 -0.002 0.000 0.252 159 K C -1.415 175.224 176.600 0.066 0.000 0.936 159 K CA -0.833 55.454 56.287 -0.000 0.000 0.810 159 K CB 2.718 35.042 32.500 -0.294 0.000 1.143 159 K HN 0.321 nan 8.250 nan 0.000 0.427 160 V N 1.500 121.490 119.914 0.127 0.000 2.531 160 V HA 0.475 4.594 4.120 -0.002 0.000 0.301 160 V C -0.329 175.851 176.094 0.143 0.000 1.034 160 V CA -1.021 61.356 62.300 0.128 0.000 0.865 160 V CB 1.564 33.452 31.823 0.108 0.000 0.995 160 V HN 1.003 nan 8.190 nan 0.000 0.424 161 A N 5.824 128.707 122.820 0.105 0.000 2.409 161 A HA 0.796 5.115 4.320 -0.002 0.000 0.267 161 A C -0.499 177.126 177.584 0.068 0.000 1.127 161 A CA 0.146 52.245 52.037 0.103 0.000 0.795 161 A CB 0.095 19.134 19.000 0.065 0.000 1.061 161 A HN 0.962 nan 8.150 nan 0.000 0.502 162 I N 0.794 121.405 120.570 0.068 0.000 2.947 162 I HA 0.297 4.465 4.170 -0.002 0.000 0.301 162 I C -0.198 175.932 176.117 0.022 0.000 1.453 162 I CA -0.269 61.051 61.300 0.032 0.000 0.984 162 I CB 2.175 40.190 38.000 0.026 0.000 1.333 162 I HN 0.604 nan 8.210 nan 0.000 0.475 163 T N 3.364 117.923 114.554 0.008 0.000 2.899 163 T HA 0.443 4.792 4.350 -0.002 0.000 0.284 163 T C 1.024 175.722 174.700 -0.003 0.000 1.004 163 T CA 0.464 62.566 62.100 0.002 0.000 1.043 163 T CB 1.649 70.517 68.868 -0.000 0.000 1.013 163 T HN 0.694 nan 8.240 nan 0.000 0.518 164 A N 2.001 124.816 122.820 -0.007 0.000 1.902 164 A HA -0.132 4.186 4.320 -0.002 0.000 0.217 164 A C 2.194 179.773 177.584 -0.009 0.000 1.181 164 A CA 1.935 53.965 52.037 -0.011 0.000 0.623 164 A CB -0.805 18.188 19.000 -0.012 0.000 0.818 164 A HN 0.922 nan 8.150 nan 0.000 0.443 165 Q N -0.538 119.257 119.800 -0.007 0.000 2.061 165 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 165 Q C 2.361 178.356 176.000 -0.007 0.000 0.984 165 Q CA 2.047 57.846 55.803 -0.007 0.000 0.846 165 Q CB -0.250 28.485 28.738 -0.006 0.000 0.902 165 Q HN 0.623 nan 8.270 nan 0.000 0.421 166 S N -0.779 114.917 115.700 -0.007 0.000 2.356 166 S HA -0.115 4.353 4.470 -0.002 0.000 0.223 166 S C 1.856 176.451 174.600 -0.008 0.000 1.032 166 S CA 1.402 59.597 58.200 -0.008 0.000 1.005 166 S CB -0.694 62.501 63.200 -0.008 0.000 0.867 166 S HN 0.642 nan 8.310 nan 0.000 0.449 167 G N 0.672 109.468 108.800 -0.007 0.000 2.440 167 G HA2 -0.074 3.884 3.960 -0.002 0.000 0.218 167 G HA3 -0.074 3.884 3.960 -0.002 0.000 0.218 167 G C 1.642 176.536 174.900 -0.010 0.000 1.154 167 G CA 1.014 46.108 45.100 -0.008 0.000 0.767 167 G HN 0.688 nan 8.290 nan 0.000 0.552 168 A N 0.445 123.259 122.820 -0.009 0.000 1.930 168 A HA 0.061 4.380 4.320 -0.002 0.000 0.217 168 A C 2.310 179.890 177.584 -0.008 0.000 1.175 168 A CA 1.691 53.723 52.037 -0.009 0.000 0.627 168 A CB -0.425 18.570 19.000 -0.008 0.000 0.815 168 A HN 0.350 nan 8.150 nan 0.000 0.443 169 R N -0.348 120.147 120.500 -0.008 0.000 2.096 169 R HA -0.016 4.322 4.340 -0.002 0.000 0.235 169 R C 1.410 177.706 176.300 -0.008 0.000 1.127 169 R CA 1.390 57.486 56.100 -0.007 0.000 0.968 169 R CB -0.287 30.009 30.300 -0.008 0.000 0.861 169 R HN 0.513 nan 8.270 nan 0.000 0.440 170 L N -0.289 120.928 121.223 -0.009 0.000 2.591 170 L HA 0.191 4.530 4.340 -0.002 0.000 0.228 170 L C 0.930 177.794 176.870 -0.010 0.000 1.133 170 L CA 0.469 55.303 54.840 -0.011 0.000 0.880 170 L CB 0.314 42.365 42.059 -0.013 0.000 1.033 170 L HN 0.572 nan 8.230 nan 0.000 0.450 171 G N 0.976 109.770 108.800 -0.009 0.000 2.198 171 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.257 171 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.257 171 G C 0.287 175.180 174.900 -0.012 0.000 1.042 171 G CA -0.218 44.877 45.100 -0.009 0.000 0.791 171 G HN 0.306 nan 8.290 nan 0.000 0.502 172 L N 0.786 122.001 121.223 -0.013 0.000 2.416 172 L HA 0.287 4.625 4.340 -0.002 0.000 0.243 172 L C 0.581 177.441 176.870 -0.017 0.000 1.373 172 L CA -0.204 54.627 54.840 -0.016 0.000 1.227 172 L CB -0.229 41.822 42.059 -0.014 0.000 1.428 172 L HN 0.166 nan 8.230 nan 0.000 0.425 173 D N 0.842 121.232 120.400 -0.016 0.000 2.442 173 D HA 0.179 4.818 4.640 -0.002 0.000 0.254 173 D C 0.000 176.290 176.300 -0.017 0.000 1.069 173 D CA -0.571 53.419 54.000 -0.017 0.000 1.017 173 D CB 1.425 42.216 40.800 -0.014 0.000 1.172 173 D HN 0.288 nan 8.370 nan 0.000 0.561 174 E N -0.367 119.822 120.200 -0.018 0.000 2.652 174 E HA 0.224 4.572 4.350 -0.002 0.000 0.255 174 E C 0.765 177.358 176.600 -0.012 0.000 0.952 174 E CA 0.643 57.033 56.400 -0.017 0.000 0.947 174 E CB 0.234 29.924 29.700 -0.017 0.000 0.912 174 E HN 0.726 nan 8.360 nan 0.000 0.489 175 G N 2.917 111.709 108.800 -0.013 0.000 2.234 175 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.235 175 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.235 175 G C 0.417 175.309 174.900 -0.012 0.000 0.997 175 G CA 0.251 45.347 45.100 -0.006 0.000 0.623 175 G HN 0.448 nan 8.290 nan 0.000 0.514 176 K N 2.226 122.613 120.400 -0.022 0.000 2.472 176 K HA 0.378 4.696 4.320 -0.002 0.000 0.280 176 K C 0.589 177.149 176.600 -0.067 0.000 1.028 176 K CA 0.267 56.537 56.287 -0.029 0.000 1.045 176 K CB 0.136 32.620 32.500 -0.028 0.000 0.902 176 K HN 0.491 nan 8.250 nan 0.000 0.478 177 E N 2.201 122.362 120.200 -0.065 0.000 2.354 177 E HA 0.272 4.620 4.350 -0.002 0.000 0.269 177 E C -0.524 175.964 176.600 -0.187 0.000 1.036 177 E CA -0.560 55.733 56.400 -0.177 0.000 0.876 177 E CB 0.994 30.679 29.700 -0.026 0.000 1.009 177 E HN 0.470 nan 8.360 nan 0.000 0.416 178 V N -0.113 119.607 119.914 -0.322 0.000 3.159 178 V HA 0.581 4.699 4.120 -0.002 0.000 0.308 178 V C -0.987 174.976 176.094 -0.220 0.000 1.190 178 V CA -1.171 61.011 62.300 -0.198 0.000 1.037 178 V CB 1.440 33.186 31.823 -0.128 0.000 1.060 178 V HN 0.473 nan 8.190 nan 0.000 0.437 179 L N 2.388 123.556 121.223 -0.091 0.000 2.329 179 L HA 0.621 4.960 4.340 -0.002 0.000 0.279 179 L C -0.901 175.932 176.870 -0.062 0.000 1.014 179 L CA -0.779 54.036 54.840 -0.041 0.000 0.814 179 L CB 1.879 43.933 42.059 -0.009 0.000 1.257 179 L HN 0.453 nan 8.230 nan 0.000 0.424 180 I N 4.608 125.144 120.570 -0.056 0.000 2.307 180 I HA 0.326 4.495 4.170 -0.002 0.000 0.289 180 I C -0.116 175.797 176.117 -0.341 0.000 1.021 180 I CA -0.288 60.931 61.300 -0.135 0.000 1.224 180 I CB 1.055 39.041 38.000 -0.023 0.000 1.376 180 I HN 0.421 nan 8.210 nan 0.000 0.470 181 L N 7.389 128.432 121.223 -0.300 0.000 2.272 181 L HA 0.548 4.887 4.340 -0.002 0.000 0.289 181 L C -0.598 176.037 176.870 -0.391 0.000 1.032 181 L CA -0.691 53.947 54.840 -0.337 0.000 0.810 181 L CB 1.621 43.552 42.059 -0.215 0.000 1.205 181 L HN 0.348 nan 8.230 nan 0.000 0.422 182 L N 4.126 125.051 121.223 -0.495 0.000 2.476 182 L HA 0.422 4.761 4.340 -0.002 0.000 0.269 182 L C -0.589 176.081 176.870 -0.332 0.000 0.965 182 L CA -0.431 54.123 54.840 -0.477 0.000 0.845 182 L CB 1.665 43.255 42.059 -0.782 0.000 1.259 182 L HN 0.408 nan 8.230 nan 0.000 0.403 183 K N 3.214 123.495 120.400 -0.199 0.000 2.382 183 K HA 0.390 4.709 4.320 -0.002 0.000 0.275 183 K C 1.067 177.675 176.600 0.013 0.000 1.009 183 K CA 0.439 56.690 56.287 -0.061 0.000 0.970 183 K CB 1.196 33.723 32.500 0.045 0.000 0.934 183 K HN 0.803 nan 8.250 nan 0.000 0.479 184 A N 4.826 127.649 122.820 0.006 0.000 1.972 184 A HA -0.060 4.259 4.320 -0.002 0.000 0.219 184 A C -0.772 176.833 177.584 0.035 0.000 1.169 184 A CA 1.089 53.133 52.037 0.013 0.000 0.635 184 A CB -0.987 18.016 19.000 0.005 0.000 0.810 184 A HN 0.568 nan 8.150 nan 0.000 0.446 185 P HA -0.060 nan 4.420 nan 0.000 0.237 185 P C 0.183 177.377 177.300 -0.177 0.000 1.178 185 P CA 0.672 63.742 63.100 -0.051 0.000 0.766 185 P CB -0.110 31.564 31.700 -0.044 0.000 0.876 186 W N -1.036 120.227 121.300 -0.063 0.000 3.239 186 W HA 0.195 4.854 4.660 -0.002 0.000 0.348 186 W C -0.214 176.280 176.519 -0.043 0.000 1.183 186 W CA 0.133 57.451 57.345 -0.046 0.000 1.819 186 W CB 0.360 29.789 29.460 -0.051 0.000 1.091 186 W HN -0.376 nan 8.180 nan 0.000 0.629 187 V N 1.049 120.997 119.914 0.056 0.000 2.357 187 V HA 0.662 4.780 4.120 -0.002 0.000 0.284 187 V C 0.708 176.690 176.094 -0.186 0.000 1.018 187 V CA -0.857 61.443 62.300 0.001 0.000 0.841 187 V CB 0.665 32.509 31.823 0.034 0.000 0.991 187 V HN 0.009 nan 8.190 nan 0.000 0.437 188 G N 4.937 113.411 108.800 -0.542 0.000 2.504 188 G HA2 0.679 4.637 3.960 -0.002 0.000 0.288 188 G HA3 0.679 4.637 3.960 -0.002 0.000 0.288 188 G C -0.773 173.814 174.900 -0.522 0.000 1.182 188 G CA -0.460 44.186 45.100 -0.757 0.000 0.894 188 G HN 0.459 nan 8.290 nan 0.000 0.521 189 I N 0.235 120.724 120.570 -0.135 0.000 2.498 189 I HA 0.495 4.664 4.170 -0.002 0.000 0.290 189 I C -0.162 176.072 176.117 0.195 0.000 1.032 189 I CA -0.327 61.007 61.300 0.056 0.000 1.073 189 I CB 1.690 39.713 38.000 0.038 0.000 1.251 189 I HN 0.507 nan 8.210 nan 0.000 0.426 190 T N 4.482 119.178 114.554 0.236 0.000 2.894 190 T HA 0.357 4.705 4.350 -0.002 0.000 0.309 190 T C 0.057 174.817 174.700 0.101 0.000 1.208 190 T CA -0.358 61.850 62.100 0.180 0.000 1.016 190 T CB 1.671 70.665 68.868 0.212 0.000 1.192 190 T HN 0.649 nan 8.240 nan 0.000 0.491 191 Q N 1.219 121.055 119.800 0.061 0.000 2.282 191 Q HA 0.211 4.549 4.340 -0.002 0.000 0.206 191 Q C -0.529 175.482 176.000 0.018 0.000 0.878 191 Q CA -0.214 55.610 55.803 0.035 0.000 0.944 191 Q CB 0.496 29.250 28.738 0.025 0.000 1.100 191 Q HN 0.403 nan 8.270 nan 0.000 0.509 192 D N 1.282 121.689 120.400 0.011 0.000 2.472 192 D HA 0.112 4.750 4.640 -0.002 0.000 0.234 192 D C 0.368 176.642 176.300 -0.043 0.000 1.088 192 D CA -0.247 53.742 54.000 -0.017 0.000 0.882 192 D CB 0.896 41.683 40.800 -0.022 0.000 1.037 192 D HN 0.010 nan 8.370 nan 0.000 0.520 193 E N 1.961 122.141 120.200 -0.034 0.000 2.147 193 E HA -0.274 4.075 4.350 -0.002 0.000 0.199 193 E C 1.759 178.312 176.600 -0.078 0.000 1.005 193 E CA 1.528 57.900 56.400 -0.046 0.000 0.810 193 E CB 0.129 29.810 29.700 -0.030 0.000 0.736 193 E HN 0.599 nan 8.360 nan 0.000 0.460 194 A N 0.694 123.471 122.820 -0.072 0.000 1.933 194 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 194 A C 2.476 179.984 177.584 -0.127 0.000 1.175 194 A CA 1.226 53.213 52.037 -0.082 0.000 0.628 194 A CB -0.539 18.424 19.000 -0.061 0.000 0.814 194 A HN 0.136 nan 8.150 nan 0.000 0.444 195 V N -0.372 119.448 119.914 -0.158 0.000 2.358 195 V HA -0.219 3.899 4.120 -0.002 0.000 0.246 195 V C 3.007 178.824 176.094 -0.462 0.000 1.047 195 V CA 1.924 64.073 62.300 -0.253 0.000 1.035 195 V CB -1.049 30.645 31.823 -0.214 0.000 0.658 195 V HN 0.615 nan 8.190 nan 0.000 0.452 196 A N -1.166 121.395 122.820 -0.432 0.000 1.929 196 A HA -0.212 4.106 4.320 -0.002 0.000 0.216 196 A C 2.106 179.532 177.584 -0.264 0.000 1.176 196 A CA 1.275 53.014 52.037 -0.496 0.000 0.628 196 A CB -0.451 18.448 19.000 -0.169 0.000 0.816 196 A HN 0.573 nan 8.150 nan 0.000 0.444 197 Q N -0.446 119.250 119.800 -0.173 0.000 2.508 197 Q HA -0.127 4.211 4.340 -0.002 0.000 0.214 197 Q C 0.515 176.450 176.000 -0.108 0.000 0.979 197 Q CA 1.072 56.807 55.803 -0.113 0.000 0.911 197 Q CB -0.162 28.527 28.738 -0.081 0.000 0.969 197 Q HN 0.694 nan 8.270 nan 0.000 0.504 198 N N -0.623 117.996 118.700 -0.134 0.000 2.270 198 N HA 0.148 4.887 4.740 -0.002 0.000 0.198 198 N C -0.736 174.724 175.510 -0.083 0.000 1.117 198 N CA -0.007 52.985 53.050 -0.098 0.000 0.845 198 N CB 0.834 39.266 38.487 -0.091 0.000 0.980 198 N HN 0.114 nan 8.380 nan 0.000 0.486 199 A N -0.247 122.514 122.820 -0.099 0.000 2.269 199 A HA 0.329 4.648 4.320 -0.002 0.000 0.319 199 A C 0.502 178.049 177.584 -0.063 0.000 1.110 199 A CA -0.555 51.462 52.037 -0.035 0.000 0.847 199 A CB 0.701 19.729 19.000 0.047 0.000 1.161 199 A HN 0.023 nan 8.150 nan 0.000 0.497 200 D N 0.313 120.673 120.400 -0.066 0.000 2.097 200 D HA -0.054 4.584 4.640 -0.002 0.000 0.195 200 D C -0.095 176.087 176.300 -0.196 0.000 0.989 200 D CA 1.453 55.380 54.000 -0.123 0.000 0.827 200 D CB 0.047 40.780 40.800 -0.111 0.000 0.966 200 D HN 0.494 nan 8.370 nan 0.000 0.456 201 N N 1.298 119.802 118.700 -0.327 0.000 2.342 201 N HA 0.189 4.928 4.740 -0.002 0.000 0.293 201 N C -0.814 174.501 175.510 -0.325 0.000 1.026 201 N CA -0.335 52.439 53.050 -0.460 0.000 0.857 201 N CB 2.066 39.884 38.487 -1.115 0.000 1.256 201 N HN 0.023 nan 8.380 nan 0.000 0.484 202 Q N 2.106 121.810 119.800 -0.160 0.000 2.310 202 Q HA 0.479 4.818 4.340 -0.002 0.000 0.270 202 Q C -0.896 175.101 176.000 -0.005 0.000 1.025 202 Q CA -0.497 55.286 55.803 -0.033 0.000 0.772 202 Q CB 2.029 30.754 28.738 -0.021 0.000 1.253 202 Q HN 0.469 nan 8.270 nan 0.000 0.450 203 L N 3.853 125.109 121.223 0.055 0.000 2.377 203 L HA 0.449 4.787 4.340 -0.002 0.000 0.270 203 L C -2.462 174.427 176.870 0.032 0.000 0.991 203 L CA -1.943 52.917 54.840 0.034 0.000 0.851 203 L CB 2.007 44.096 42.059 0.049 0.000 1.218 203 L HN 0.303 nan 8.230 nan 0.000 0.420 204 P HA 0.525 nan 4.420 nan 0.000 0.277 204 P C -0.132 177.165 177.300 -0.006 0.000 1.240 204 P CA -0.200 62.907 63.100 0.011 0.000 0.798 204 P CB 1.646 33.348 31.700 0.002 0.000 0.979 205 G N 0.417 109.219 108.800 0.003 0.000 2.428 205 G HA2 0.578 4.536 3.960 -0.002 0.000 0.304 205 G HA3 0.578 4.536 3.960 -0.002 0.000 0.304 205 G C -1.982 172.922 174.900 0.006 0.000 1.303 205 G CA -0.637 44.460 45.100 -0.006 0.000 0.825 205 G HN 0.399 nan 8.290 nan 0.000 0.484 206 I N 0.697 121.270 120.570 0.006 0.000 2.498 206 I HA 0.384 4.553 4.170 -0.002 0.000 0.290 206 I C 0.054 176.183 176.117 0.019 0.000 1.032 206 I CA -0.778 60.529 61.300 0.011 0.000 1.073 206 I CB 2.227 40.232 38.000 0.007 0.000 1.251 206 I HN 0.306 nan 8.210 nan 0.000 0.426 207 I N 4.488 125.072 120.570 0.023 0.000 2.668 207 I HA -0.041 4.128 4.170 -0.002 0.000 0.285 207 I C 1.332 177.471 176.117 0.036 0.000 1.168 207 I CA 0.497 61.816 61.300 0.032 0.000 1.424 207 I CB 0.906 38.921 38.000 0.025 0.000 1.377 207 I HN 0.799 nan 8.210 nan 0.000 0.560 208 S N 4.422 120.157 115.700 0.058 0.000 2.497 208 S HA 0.079 4.548 4.470 -0.002 0.000 0.218 208 S C 0.238 174.923 174.600 0.142 0.000 1.023 208 S CA -0.034 58.212 58.200 0.078 0.000 0.913 208 S CB 0.096 63.339 63.200 0.071 0.000 0.800 208 S HN 0.821 nan 8.310 nan 0.000 0.505 209 H N -0.925 118.153 119.070 0.014 0.000 3.121 209 H HA 0.597 5.151 4.556 -0.002 0.000 0.337 209 H C -1.915 173.421 175.328 0.014 0.000 1.198 209 H CA -0.670 55.386 56.048 0.013 0.000 1.274 209 H CB 1.077 30.847 29.762 0.014 0.000 1.954 209 H HN 0.210 nan 8.280 nan 0.000 0.531 210 I N 3.162 123.583 120.570 -0.249 0.000 2.730 210 I HA 0.372 4.541 4.170 -0.002 0.000 0.298 210 I C -0.911 175.151 176.117 -0.092 0.000 1.089 210 I CA -0.681 60.571 61.300 -0.079 0.000 1.041 210 I CB 2.334 40.289 38.000 -0.075 0.000 1.235 210 I HN 0.618 nan 8.210 nan 0.000 0.423 211 E N 5.522 125.743 120.200 0.035 0.000 2.294 211 E HA 0.389 4.737 4.350 -0.002 0.000 0.272 211 E C -1.464 175.155 176.600 0.031 0.000 0.896 211 E CA -0.750 55.680 56.400 0.051 0.000 0.802 211 E CB 1.475 31.256 29.700 0.135 0.000 1.267 211 E HN 0.520 nan 8.360 nan 0.000 0.406 212 R N 2.841 123.349 120.500 0.013 0.000 2.460 212 R HA 0.653 4.992 4.340 -0.002 0.000 0.303 212 R C 0.190 176.497 176.300 0.010 0.000 0.968 212 R CA -0.774 55.331 56.100 0.009 0.000 0.889 212 R CB 1.945 32.245 30.300 0.000 0.000 1.123 212 R HN 0.474 nan 8.270 nan 0.000 0.455 213 G N 0.266 109.072 108.800 0.009 0.000 2.990 213 G HA2 0.436 4.395 3.960 -0.002 0.000 0.208 213 G HA3 0.436 4.395 3.960 -0.002 0.000 0.208 213 G C 0.373 175.275 174.900 0.003 0.000 1.334 213 G CA -0.110 44.994 45.100 0.008 0.000 1.024 213 G HN 0.528 nan 8.290 nan 0.000 0.574 214 A N -1.250 121.572 122.820 0.002 0.000 1.935 214 A HA 0.200 4.519 4.320 -0.002 0.000 0.214 214 A C 1.837 179.419 177.584 -0.003 0.000 1.178 214 A CA 1.751 53.788 52.037 -0.000 0.000 0.640 214 A CB -0.150 18.850 19.000 -0.000 0.000 0.825 214 A HN 0.613 nan 8.150 nan 0.000 0.447 215 E N -1.643 118.554 120.200 -0.004 0.000 2.367 215 E HA 0.103 4.452 4.350 -0.002 0.000 0.204 215 E C -0.132 176.462 176.600 -0.010 0.000 0.840 215 E CA -0.017 56.379 56.400 -0.008 0.000 1.051 215 E CB 0.208 29.903 29.700 -0.009 0.000 1.051 215 E HN 0.360 nan 8.360 nan 0.000 0.509 216 Q N 0.412 120.208 119.800 -0.007 0.000 2.348 216 Q HA 0.388 4.726 4.340 -0.002 0.000 0.271 216 Q C -0.955 175.044 176.000 -0.001 0.000 1.067 216 Q CA -0.549 55.248 55.803 -0.009 0.000 0.839 216 Q CB 2.591 31.323 28.738 -0.010 0.000 1.354 216 Q HN 0.124 nan 8.270 nan 0.000 0.447 217 C N 1.506 120.806 119.300 -0.001 0.000 2.369 217 C HA 0.470 4.928 4.460 -0.002 0.000 0.322 217 C C -0.126 174.874 174.990 0.016 0.000 1.258 217 C CA -0.343 58.680 59.018 0.009 0.000 1.487 217 C CB 0.679 28.422 27.740 0.005 0.000 2.165 217 C HN 0.894 nan 8.230 nan 0.000 0.483 218 E N 4.167 124.387 120.200 0.033 0.000 2.227 218 E HA 0.578 4.927 4.350 -0.002 0.000 0.282 218 E C -1.322 175.317 176.600 0.065 0.000 1.015 218 E CA -0.281 56.147 56.400 0.046 0.000 0.823 218 E CB 1.388 31.122 29.700 0.057 0.000 1.081 218 E HN 0.644 nan 8.360 nan 0.000 0.396 219 V N 6.316 126.267 119.914 0.060 0.000 2.448 219 V HA 0.367 4.485 4.120 -0.002 0.000 0.295 219 V C 0.126 176.271 176.094 0.084 0.000 1.025 219 V CA -0.610 61.731 62.300 0.070 0.000 0.859 219 V CB 1.354 33.206 31.823 0.048 0.000 0.988 219 V HN 0.681 nan 8.190 nan 0.000 0.431 223 L N 2.307 123.460 121.223 -0.115 0.000 2.468 223 L HA 0.394 4.732 4.340 -0.002 0.000 0.254 223 L C -1.238 175.566 176.870 -0.109 0.000 1.171 223 L CA -1.912 52.827 54.840 -0.168 0.000 0.809 223 L CB 0.865 42.724 42.059 -0.333 0.000 1.155 223 L HN 0.519 nan 8.230 nan 0.000 0.473 224 P HA -0.106 nan 4.420 nan 0.000 0.230 224 P C 0.160 177.429 177.300 -0.052 0.000 1.158 224 P CA 0.813 63.876 63.100 -0.061 0.000 0.769 224 P CB -0.002 31.667 31.700 -0.052 0.000 0.807 225 D N -2.410 117.951 120.400 -0.065 0.000 2.369 225 D HA 0.152 4.791 4.640 -0.002 0.000 0.211 225 D C 1.409 177.684 176.300 -0.041 0.000 1.077 225 D CA 0.289 54.263 54.000 -0.043 0.000 0.842 225 D CB -0.472 40.309 40.800 -0.031 0.000 0.947 225 D HN 0.176 nan 8.370 nan 0.000 0.509 226 G N 0.084 108.854 108.800 -0.051 0.000 2.213 226 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.236 226 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.236 226 G C 0.240 175.119 174.900 -0.035 0.000 0.991 226 G CA 0.025 45.102 45.100 -0.037 0.000 0.629 226 G HN 0.447 nan 8.290 nan 0.000 0.517 227 Q N 0.695 120.461 119.800 -0.056 0.000 2.454 227 Q HA 0.480 4.819 4.340 -0.002 0.000 0.247 227 Q C -0.211 175.758 176.000 -0.051 0.000 1.028 227 Q CA 0.728 56.508 55.803 -0.037 0.000 0.910 227 Q CB 0.556 29.262 28.738 -0.054 0.000 1.276 227 Q HN 0.259 nan 8.270 nan 0.000 0.489 228 T N 2.258 116.843 114.554 0.053 0.000 2.794 228 T HA 0.338 4.687 4.350 -0.002 0.000 0.280 228 T C -0.694 174.143 174.700 0.227 0.000 0.987 228 T CA -0.710 61.440 62.100 0.084 0.000 0.993 228 T CB 0.760 69.683 68.868 0.092 0.000 0.939 228 T HN 0.272 nan 8.240 nan 0.000 0.449 229 L N 3.228 124.545 121.223 0.156 0.000 2.307 229 L HA 0.740 5.079 4.340 -0.002 0.000 0.282 229 L C -0.637 176.365 176.870 0.221 0.000 1.051 229 L CA -1.225 53.811 54.840 0.327 0.000 0.804 229 L CB 0.571 42.735 42.059 0.174 0.000 1.197 229 L HN 0.849 nan 8.230 nan 0.000 0.431 230 C N 5.443 124.866 119.300 0.205 0.000 2.369 230 C HA 0.925 5.384 4.460 -0.002 0.000 0.322 230 C C -0.090 174.945 174.990 0.075 0.000 1.258 230 C CA -0.006 59.074 59.018 0.104 0.000 1.487 230 C CB 0.031 27.808 27.740 0.063 0.000 2.165 230 C HN 1.182 nan 8.230 nan 0.000 0.483 231 A N 4.530 127.385 122.820 0.057 0.000 2.371 231 A HA 0.808 5.127 4.320 -0.002 0.000 0.311 231 A C -0.249 177.343 177.584 0.012 0.000 1.068 231 A CA -0.247 51.806 52.037 0.027 0.000 0.744 231 A CB 1.328 20.339 19.000 0.018 0.000 1.239 231 A HN 0.809 nan 8.150 nan 0.000 0.435 232 T N 2.199 116.749 114.554 -0.007 0.000 2.756 232 T HA 0.561 4.909 4.350 -0.002 0.000 0.290 232 T C -0.095 174.584 174.700 -0.036 0.000 0.985 232 T CA -0.268 61.824 62.100 -0.013 0.000 0.955 232 T CB 0.645 69.504 68.868 -0.015 0.000 0.930 232 T HN 1.314 nan 8.240 nan 0.000 0.451 233 V N 1.997 121.895 119.914 -0.027 0.000 2.864 233 V HA 0.762 4.881 4.120 -0.002 0.000 0.314 233 V C -3.009 173.068 176.094 -0.029 0.000 1.073 233 V CA -3.512 58.765 62.300 -0.037 0.000 0.956 233 V CB 1.583 33.392 31.823 -0.024 0.000 1.023 233 V HN 0.439 nan 8.190 nan 0.000 0.435 234 P HA 0.083 nan 4.420 nan 0.000 0.264 234 P C 1.266 178.558 177.300 -0.014 0.000 1.183 234 P CA 0.392 63.476 63.100 -0.026 0.000 0.763 234 P CB 0.676 32.359 31.700 -0.029 0.000 0.807 235 V N 1.610 121.518 119.914 -0.010 0.000 2.380 235 V HA -0.331 3.788 4.120 -0.002 0.000 0.251 235 V C 1.888 177.980 176.094 -0.004 0.000 1.063 235 V CA 2.345 64.642 62.300 -0.005 0.000 1.055 235 V CB -1.781 30.040 31.823 -0.004 0.000 0.657 235 V HN 0.502 nan 8.190 nan 0.000 0.455 236 N N 2.568 121.265 118.700 -0.005 0.000 2.149 236 N HA -0.269 4.470 4.740 -0.002 0.000 0.188 236 N C 1.572 177.082 175.510 0.001 0.000 1.019 236 N CA 2.310 55.359 53.050 -0.003 0.000 0.857 236 N CB -0.909 37.576 38.487 -0.004 0.000 0.997 236 N HN 0.791 nan 8.380 nan 0.000 0.426 237 E N -0.341 119.860 120.200 0.002 0.000 2.371 237 E HA 0.159 4.508 4.350 -0.002 0.000 0.194 237 E C 1.129 177.736 176.600 0.012 0.000 1.012 237 E CA 0.756 57.162 56.400 0.009 0.000 0.860 237 E CB -0.039 29.669 29.700 0.014 0.000 0.811 237 E HN 0.534 nan 8.360 nan 0.000 0.502 238 A N 1.340 124.164 122.820 0.007 0.000 2.275 238 A HA 0.075 4.394 4.320 -0.002 0.000 0.212 238 A C 2.006 179.593 177.584 0.005 0.000 1.201 238 A CA 0.175 52.217 52.037 0.008 0.000 0.843 238 A CB -0.368 18.636 19.000 0.005 0.000 0.873 238 A HN 0.072 nan 8.150 nan 0.000 0.492 239 T N 0.864 115.420 114.554 0.004 0.000 2.680 239 T HA -0.194 4.155 4.350 -0.002 0.000 0.268 239 T C 2.027 176.728 174.700 0.001 0.000 1.033 239 T CA 2.333 64.434 62.100 0.001 0.000 1.152 239 T CB -0.247 68.621 68.868 0.001 0.000 0.859 239 T HN 0.574 nan 8.240 nan 0.000 0.452 240 S N 0.657 116.359 115.700 0.004 0.000 2.478 240 S HA 0.248 4.717 4.470 -0.002 0.000 0.222 240 S C 0.819 175.421 174.600 0.003 0.000 1.008 240 S CA -0.089 58.113 58.200 0.003 0.000 0.928 240 S CB -0.289 62.915 63.200 0.006 0.000 0.781 240 S HN 0.391 nan 8.310 nan 0.000 0.518 241 L N 2.235 123.462 121.223 0.006 0.000 2.543 241 L HA 0.102 4.441 4.340 -0.002 0.000 0.285 241 L C 0.244 177.111 176.870 -0.004 0.000 1.236 241 L CA 0.428 55.271 54.840 0.005 0.000 0.871 241 L CB -0.001 42.064 42.059 0.010 0.000 1.121 241 L HN 0.336 nan 8.230 nan 0.000 0.501 242 Q N 2.517 122.314 119.800 -0.005 0.000 2.386 242 Q HA 0.166 4.505 4.340 -0.002 0.000 0.274 242 Q C -1.089 174.902 176.000 -0.014 0.000 1.011 242 Q CA -0.812 54.982 55.803 -0.015 0.000 0.867 242 Q CB 1.779 30.509 28.738 -0.013 0.000 1.409 242 Q HN 0.538 nan 8.270 nan 0.000 0.395 243 Q N 1.022 120.805 119.800 -0.028 0.000 2.354 243 Q HA 0.051 4.390 4.340 -0.002 0.000 0.310 243 Q C 0.671 176.665 176.000 -0.009 0.000 1.104 243 Q CA 2.573 58.362 55.803 -0.023 0.000 0.968 243 Q CB 0.273 28.984 28.738 -0.046 0.000 1.251 243 Q HN 1.053 nan 8.270 nan 0.000 0.411 244 G N 1.979 110.779 108.800 0.001 0.000 2.189 244 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.267 244 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.267 244 G C 0.104 175.007 174.900 0.004 0.000 0.975 244 G CA 0.919 46.021 45.100 0.003 0.000 0.644 244 G HN 0.752 nan 8.290 nan 0.000 0.537 245 Q N -0.028 119.775 119.800 0.006 0.000 2.241 245 Q HA 0.571 4.910 4.340 -0.002 0.000 0.262 245 Q C -0.378 175.629 176.000 0.012 0.000 1.014 245 Q CA -1.084 54.723 55.803 0.007 0.000 0.885 245 Q CB 0.974 29.716 28.738 0.006 0.000 1.311 245 Q HN 0.145 nan 8.270 nan 0.000 0.461 246 N N 0.642 119.349 118.700 0.011 0.000 2.513 246 N HA 0.322 5.060 4.740 -0.002 0.000 0.268 246 N C -1.036 174.487 175.510 0.022 0.000 1.180 246 N CA 0.065 53.123 53.050 0.014 0.000 0.948 246 N CB 1.488 39.981 38.487 0.010 0.000 1.083 246 N HN 0.428 nan 8.380 nan 0.000 0.455 247 V N 0.252 120.183 119.914 0.029 0.000 3.204 247 V HA 0.415 4.533 4.120 -0.002 0.000 0.298 247 V C -0.665 175.463 176.094 0.057 0.000 1.328 247 V CA -0.743 61.584 62.300 0.046 0.000 1.035 247 V CB 2.466 34.317 31.823 0.046 0.000 1.095 247 V HN 0.800 nan 8.190 nan 0.000 0.442 248 T N 2.093 116.701 114.554 0.089 0.000 2.841 248 T HA 0.839 5.187 4.350 -0.002 0.000 0.285 248 T C -0.361 174.456 174.700 0.195 0.000 0.991 248 T CA 0.206 62.374 62.100 0.113 0.000 0.966 248 T CB 1.345 70.265 68.868 0.087 0.000 0.962 248 T HN 1.378 nan 8.240 nan 0.000 0.438 249 A N 3.912 126.834 122.820 0.170 0.000 2.302 249 A HA 0.790 5.109 4.320 -0.002 0.000 0.285 249 A C -0.803 176.949 177.584 0.281 0.000 1.105 249 A CA -0.688 51.459 52.037 0.183 0.000 0.816 249 A CB 0.119 19.231 19.000 0.186 0.000 1.067 249 A HN 1.254 nan 8.150 nan 0.000 0.489 250 Y N -1.178 119.244 120.300 0.203 0.000 2.552 250 Y HA 0.748 5.296 4.550 -0.002 0.000 0.337 250 Y C -1.057 175.002 175.900 0.266 0.000 1.094 250 Y CA -2.091 56.079 58.100 0.116 0.000 1.028 250 Y CB 0.892 39.365 38.460 0.021 0.000 1.321 250 Y HN 1.003 nan 8.280 nan 0.000 0.456 251 F N -0.408 119.676 119.950 0.223 0.000 2.741 251 F HA 0.612 5.137 4.527 -0.003 0.000 0.311 251 F C -1.699 174.210 175.800 0.181 0.000 1.149 251 F CA -1.399 56.704 58.000 0.173 0.000 0.930 251 F CB 1.179 40.261 39.000 0.138 0.000 1.312 251 F HN 0.474 nan 8.300 nan 0.000 0.450 252 N N 0.535 119.461 118.700 0.377 0.000 2.515 252 N HA 0.464 5.203 4.740 -0.002 0.000 0.279 252 N C 0.747 176.403 175.510 0.244 0.000 1.164 252 N CA 0.259 53.437 53.050 0.214 0.000 0.982 252 N CB 1.889 40.506 38.487 0.217 0.000 1.170 252 N HN 0.922 nan 8.380 nan 0.000 0.474 253 A N 0.923 123.804 122.820 0.101 0.000 2.019 253 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 253 A C 1.066 178.711 177.584 0.102 0.000 1.164 253 A CA 1.632 53.728 52.037 0.100 0.000 0.644 253 A CB -0.324 18.678 19.000 0.002 0.000 0.805 253 A HN 0.757 nan 8.150 nan 0.000 0.449 254 D N -1.138 119.304 120.400 0.071 0.000 2.328 254 D HA 0.090 4.729 4.640 -0.002 0.000 0.226 254 D C 1.139 177.406 176.300 -0.056 0.000 1.066 254 D CA 0.818 54.826 54.000 0.014 0.000 0.861 254 D CB -0.348 40.455 40.800 0.004 0.000 0.912 254 D HN 0.219 nan 8.370 nan 0.000 0.521 255 S N -0.533 115.156 115.700 -0.019 0.000 2.528 255 S HA 0.109 4.577 4.470 -0.002 0.000 0.219 255 S C 0.801 175.287 174.600 -0.191 0.000 0.985 255 S CA -0.275 57.824 58.200 -0.168 0.000 0.914 255 S CB 0.455 63.649 63.200 -0.011 0.000 0.776 255 S HN 0.150 nan 8.310 nan 0.000 0.526 256 V N 2.338 122.197 119.914 -0.091 0.000 2.567 256 V HA 0.412 4.530 4.120 -0.002 0.000 0.289 256 V C -0.236 175.789 176.094 -0.116 0.000 1.049 256 V CA -0.524 61.702 62.300 -0.124 0.000 0.969 256 V CB 1.464 33.276 31.823 -0.018 0.000 0.995 256 V HN 0.244 nan 8.190 nan 0.000 0.471 257 I N 4.691 125.175 120.570 -0.144 0.000 2.404 257 I HA 0.445 4.613 4.170 -0.002 0.000 0.293 257 I C -0.284 175.774 176.117 -0.097 0.000 0.992 257 I CA -0.340 60.893 61.300 -0.111 0.000 1.149 257 I CB 1.780 39.708 38.000 -0.120 0.000 1.315 257 I HN 0.428 nan 8.210 nan 0.000 0.446 258 I N 5.116 125.647 120.570 -0.064 0.000 2.440 258 I HA 0.496 4.664 4.170 -0.002 0.000 0.294 258 I C 0.272 176.357 176.117 -0.055 0.000 0.995 258 I CA -0.124 61.144 61.300 -0.054 0.000 1.306 258 I CB 1.494 39.475 38.000 -0.032 0.000 1.407 258 I HN 0.629 nan 8.210 nan 0.000 0.501 259 A N 4.444 127.231 122.820 -0.055 0.000 2.365 259 A HA 0.834 5.152 4.320 -0.002 0.000 0.318 259 A C -0.470 177.093 177.584 -0.035 0.000 1.091 259 A CA -0.402 51.609 52.037 -0.042 0.000 0.763 259 A CB 1.929 20.904 19.000 -0.041 0.000 1.248 259 A HN 0.618 nan 8.150 nan 0.000 0.442 260 T N 0.735 115.275 114.554 -0.023 0.000 2.830 260 T HA 0.473 4.822 4.350 -0.002 0.000 0.322 260 T C -1.845 172.852 174.700 -0.005 0.000 1.501 260 T CA -0.456 61.633 62.100 -0.018 0.000 1.036 260 T CB 0.628 69.480 68.868 -0.028 0.000 1.379 260 T HN 0.478 nan 8.240 nan 0.000 0.493 261 L N 2.529 123.755 121.223 0.006 0.000 2.312 261 L HA 0.621 4.960 4.340 -0.002 0.000 0.281 261 L C 0.264 177.138 176.870 0.007 0.000 1.070 261 L CA -0.197 54.649 54.840 0.011 0.000 0.805 261 L CB 0.438 42.510 42.059 0.022 0.000 1.174 261 L HN 0.856 nan 8.230 nan 0.000 0.434 262 C N 0.000 119.303 119.300 0.005 0.000 2.653 262 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 262 C CA 0.000 59.020 59.018 0.004 0.000 1.963 262 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 262 C HN 0.000 nan 8.230 nan 0.000 0.568