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 1hso_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWELKKP FSIEEVEVAP PKAHEVRIKM VAVGICGTDD DATA SEQUENCE HVVSGTMVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLAIPQCGKC DATA SEQUENCE RICKNPESNY CLKNDVSNPQ GTLQDGTSRF TCRRKPIHHF LGISTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVNVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSAIMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG RLDTMMASLL CCHEACGTSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLT GRTWKGAILG GFKSKECVPK LVADFMAKKF SLDALITHVL DATA SEQUENCE PFEKINEGFD LLHSGKSIRT ILMF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 2 T N 0.755 115.293 114.554 -0.027 0.000 3.015 2 T HA 0.634 5.013 4.350 0.047 0.000 0.250 2 T C 0.933 175.605 174.700 -0.048 0.000 1.057 2 T CA 0.514 62.582 62.100 -0.053 0.000 1.066 2 T CB -0.108 68.708 68.868 -0.087 0.000 0.959 2 T HN 0.921 nan 8.240 nan 0.000 0.488 3 A N 1.242 124.045 122.820 -0.028 0.000 2.546 3 A HA 0.490 4.838 4.320 0.047 0.000 0.243 3 A C 1.785 179.355 177.584 -0.025 0.000 1.063 3 A CA 0.361 52.384 52.037 -0.023 0.000 0.757 3 A CB -1.141 17.851 19.000 -0.014 0.000 0.991 3 A HN 1.425 nan 8.150 nan 0.000 0.503 4 G N 1.755 110.539 108.800 -0.025 0.000 2.175 4 G HA2 -0.269 3.719 3.960 0.047 0.000 0.265 4 G HA3 -0.269 3.719 3.960 0.047 0.000 0.265 4 G C 0.188 175.074 174.900 -0.025 0.000 0.979 4 G CA 1.195 46.280 45.100 -0.024 0.000 0.663 4 G HN 0.939 nan 8.290 nan 0.000 0.533 5 K N -0.629 119.752 120.400 -0.032 0.000 2.340 5 K HA 0.681 5.029 4.320 0.047 0.000 0.244 5 K C 0.040 176.615 176.600 -0.041 0.000 0.973 5 K CA -1.115 55.153 56.287 -0.032 0.000 0.828 5 K CB 2.744 35.225 32.500 -0.033 0.000 1.226 5 K HN -0.005 nan 8.250 nan 0.000 0.437 6 V N 2.829 122.724 119.914 -0.031 0.000 2.637 6 V HA 0.135 4.284 4.120 0.047 0.000 0.296 6 V C 0.165 176.225 176.094 -0.055 0.000 1.046 6 V CA -0.006 62.277 62.300 -0.029 0.000 1.066 6 V CB 0.343 32.162 31.823 -0.005 0.000 0.968 6 V HN 0.528 nan 8.190 nan 0.000 0.483 7 I N 5.270 125.789 120.570 -0.084 0.000 2.412 7 I HA 0.422 4.620 4.170 0.047 0.000 0.296 7 I C 0.061 176.136 176.117 -0.071 0.000 0.987 7 I CA -0.632 60.578 61.300 -0.150 0.000 1.180 7 I CB 1.498 39.271 38.000 -0.378 0.000 1.340 7 I HN 0.496 nan 8.210 nan 0.000 0.455 8 K N 5.934 126.306 120.400 -0.046 0.000 2.339 8 K HA 0.566 4.914 4.320 0.047 0.000 0.264 8 K C -0.862 175.763 176.600 0.042 0.000 0.986 8 K CA -0.515 55.781 56.287 0.015 0.000 0.866 8 K CB 1.540 34.055 32.500 0.024 0.000 1.103 8 K HN 0.794 nan 8.250 nan 0.000 0.441 9 C N 0.039 119.392 119.300 0.087 0.000 3.275 9 C HA 0.575 5.063 4.460 0.047 0.000 0.373 9 C C -1.130 173.950 174.990 0.151 0.000 1.934 9 C CA -1.224 57.883 59.018 0.148 0.000 1.228 9 C CB 0.852 28.744 27.740 0.254 0.000 2.317 9 C HN 0.674 nan 8.230 nan 0.000 0.437 10 K N 0.576 121.094 120.400 0.197 0.000 2.156 10 K HA 0.818 5.166 4.320 0.047 0.000 0.254 10 K C -0.542 176.234 176.600 0.293 0.000 0.950 10 K CA 0.036 56.457 56.287 0.223 0.000 0.849 10 K CB 2.014 34.660 32.500 0.244 0.000 1.100 10 K HN 1.079 nan 8.250 nan 0.000 0.434 11 A N 0.759 123.740 122.820 0.268 0.000 2.587 11 A HA 0.720 5.069 4.320 0.047 0.000 0.293 11 A C -1.588 176.147 177.584 0.252 0.000 1.087 11 A CA -0.836 51.379 52.037 0.296 0.000 0.692 11 A CB 1.677 20.688 19.000 0.019 0.000 1.291 11 A HN 0.669 nan 8.150 nan 0.000 0.407 12 A N 1.171 124.179 122.820 0.312 0.000 2.391 12 A HA 0.572 4.921 4.320 0.047 0.000 0.316 12 A C -0.263 177.410 177.584 0.148 0.000 1.381 12 A CA -0.257 51.831 52.037 0.087 0.000 0.998 12 A CB -0.510 18.357 19.000 -0.221 0.000 1.147 12 A HN 1.145 nan 8.150 nan 0.000 0.545 13 V N 3.273 123.228 119.914 0.069 0.000 2.509 13 V HA 0.318 4.467 4.120 0.047 0.000 0.284 13 V C -0.080 175.940 176.094 -0.123 0.000 1.047 13 V CA -0.455 61.767 62.300 -0.129 0.000 0.952 13 V CB 1.379 32.958 31.823 -0.406 0.000 0.988 13 V HN 0.754 nan 8.190 nan 0.000 0.469 14 L N 4.168 125.267 121.223 -0.207 0.000 2.295 14 L HA 0.445 4.813 4.340 0.047 0.000 0.281 14 L C -0.077 176.644 176.870 -0.248 0.000 1.018 14 L CA 0.218 54.935 54.840 -0.206 0.000 0.841 14 L CB 0.954 42.896 42.059 -0.195 0.000 1.218 14 L HN 0.728 nan 8.230 nan 0.000 0.424 15 W N 2.149 123.431 121.300 -0.031 0.000 2.523 15 W HA 0.194 4.884 4.660 0.051 0.000 0.278 15 W C 0.585 177.094 176.519 -0.017 0.000 1.236 15 W CA -0.013 57.329 57.345 -0.006 0.000 1.306 15 W CB 0.383 29.838 29.460 -0.008 0.000 1.101 15 W HN 0.400 nan 8.180 nan 0.000 0.577 16 E N -0.624 119.665 120.200 0.148 0.000 2.416 16 E HA 0.357 4.736 4.350 0.047 0.000 0.273 16 E C -0.883 175.705 176.600 -0.019 0.000 0.935 16 E CA -0.936 55.504 56.400 0.066 0.000 0.784 16 E CB 2.102 31.840 29.700 0.063 0.000 1.301 16 E HN -0.288 nan 8.360 nan 0.000 0.454 17 L N 1.656 122.867 121.223 -0.019 0.000 2.452 17 L HA 0.152 4.520 4.340 0.047 0.000 0.267 17 L C 0.416 177.249 176.870 -0.062 0.000 1.188 17 L CA 0.153 54.966 54.840 -0.046 0.000 0.821 17 L CB 0.076 42.123 42.059 -0.020 0.000 1.102 17 L HN 0.653 nan 8.230 nan 0.000 0.470 18 K N 0.150 120.501 120.400 -0.082 0.000 3.088 18 K HA -0.199 4.150 4.320 0.047 0.000 0.273 18 K C -0.547 175.990 176.600 -0.105 0.000 1.111 18 K CA 0.921 57.158 56.287 -0.082 0.000 0.803 18 K CB -1.017 31.452 32.500 -0.051 0.000 1.226 18 K HN 0.477 nan 8.250 nan 0.000 0.485 19 K N -0.032 120.274 120.400 -0.156 0.000 2.340 19 K HA 0.430 4.779 4.320 0.047 0.000 0.244 19 K C -2.629 173.805 176.600 -0.277 0.000 0.973 19 K CA -2.191 54.001 56.287 -0.157 0.000 0.828 19 K CB 1.842 34.286 32.500 -0.092 0.000 1.226 19 K HN -0.260 nan 8.250 nan 0.000 0.437 20 P HA 0.079 nan 4.420 nan 0.000 0.270 20 P C -0.647 176.479 177.300 -0.290 0.000 1.223 20 P CA -0.040 62.919 63.100 -0.235 0.000 0.785 20 P CB 0.290 31.936 31.700 -0.091 0.000 0.923 21 F N -0.148 119.691 119.950 -0.185 0.000 2.459 21 F HA 0.219 4.772 4.527 0.044 0.000 0.346 21 F C 1.393 177.133 175.800 -0.101 0.000 1.128 21 F CA 0.532 58.426 58.000 -0.176 0.000 1.268 21 F CB 0.507 39.331 39.000 -0.293 0.000 1.161 21 F HN 0.095 nan 8.300 nan 0.000 0.583 22 S N 4.303 120.091 115.700 0.148 0.000 2.594 22 S HA 0.430 4.928 4.470 0.047 0.000 0.322 22 S C -0.527 174.142 174.600 0.115 0.000 1.085 22 S CA -0.834 57.453 58.200 0.145 0.000 1.116 22 S CB -0.229 63.148 63.200 0.295 0.000 0.979 22 S HN 0.361 nan 8.310 nan 0.000 0.465 23 I N 5.332 125.917 120.570 0.025 0.000 2.483 23 I HA 0.224 4.423 4.170 0.047 0.000 0.291 23 I C 0.706 176.864 176.117 0.068 0.000 1.112 23 I CA 0.687 61.984 61.300 -0.005 0.000 1.350 23 I CB -0.671 37.263 38.000 -0.110 0.000 1.419 23 I HN 0.701 nan 8.210 nan 0.000 0.523 24 E N 4.285 124.554 120.200 0.115 0.000 2.410 24 E HA 0.362 4.740 4.350 0.047 0.000 0.269 24 E C -0.809 175.867 176.600 0.125 0.000 0.937 24 E CA -0.953 55.527 56.400 0.134 0.000 0.793 24 E CB 2.116 31.944 29.700 0.213 0.000 1.314 24 E HN 0.455 nan 8.360 nan 0.000 0.447 25 E N 1.564 121.833 120.200 0.115 0.000 2.259 25 E HA 0.279 4.658 4.350 0.047 0.000 0.281 25 E C -0.796 175.868 176.600 0.107 0.000 1.037 25 E CA -0.544 55.919 56.400 0.104 0.000 0.854 25 E CB 0.955 30.706 29.700 0.086 0.000 1.051 25 E HN 0.338 nan 8.360 nan 0.000 0.409 26 V N 0.895 120.866 119.914 0.095 0.000 3.046 26 V HA 0.584 4.732 4.120 0.047 0.000 0.316 26 V C -0.728 175.423 176.094 0.095 0.000 1.104 26 V CA -0.900 61.453 62.300 0.088 0.000 1.006 26 V CB 1.922 33.763 31.823 0.030 0.000 1.058 26 V HN 0.722 nan 8.190 nan 0.000 0.440 27 E N 1.236 121.506 120.200 0.117 0.000 2.145 27 E HA 0.607 4.985 4.350 0.047 0.000 0.270 27 E C -1.397 175.305 176.600 0.170 0.000 0.906 27 E CA -0.724 55.740 56.400 0.108 0.000 0.761 27 E CB 2.261 32.013 29.700 0.087 0.000 1.116 27 E HN 0.663 nan 8.360 nan 0.000 0.408 28 V N 2.491 122.491 119.914 0.143 0.000 2.328 28 V HA 0.409 4.557 4.120 0.047 0.000 0.278 28 V C 0.414 176.550 176.094 0.070 0.000 1.021 28 V CA -0.877 61.537 62.300 0.190 0.000 0.838 28 V CB 0.971 32.916 31.823 0.204 0.000 0.999 28 V HN 0.772 nan 8.190 nan 0.000 0.447 29 A N 8.347 131.196 122.820 0.048 0.000 2.425 29 A HA 0.589 4.938 4.320 0.047 0.000 0.242 29 A C -1.827 175.753 177.584 -0.005 0.000 1.077 29 A CA -1.000 51.042 52.037 0.009 0.000 0.781 29 A CB -0.151 18.847 19.000 -0.003 0.000 1.020 29 A HN 0.678 nan 8.150 nan 0.000 0.494 30 P HA 0.174 nan 4.420 nan 0.000 0.270 30 P C -2.693 174.596 177.300 -0.019 0.000 1.223 30 P CA -1.062 62.026 63.100 -0.020 0.000 0.785 30 P CB -0.329 31.356 31.700 -0.024 0.000 0.923 31 P HA 0.179 nan 4.420 nan 0.000 0.276 31 P C -0.100 177.182 177.300 -0.031 0.000 1.230 31 P CA 0.190 63.279 63.100 -0.020 0.000 0.776 31 P CB 1.002 32.696 31.700 -0.010 0.000 0.888 32 K N 1.429 121.807 120.400 -0.035 0.000 2.627 32 K HA 0.533 4.881 4.320 0.047 0.000 0.269 32 K C 0.427 176.993 176.600 -0.056 0.000 1.029 32 K CA -0.816 55.446 56.287 -0.041 0.000 1.026 32 K CB 0.246 32.725 32.500 -0.035 0.000 1.350 32 K HN 0.475 nan 8.250 nan 0.000 0.506 33 A N 1.003 123.782 122.820 -0.068 0.000 2.548 33 A HA 0.032 4.380 4.320 0.047 0.000 0.247 33 A C -0.615 176.919 177.584 -0.083 0.000 1.067 33 A CA 0.467 52.413 52.037 -0.151 0.000 0.757 33 A CB -0.956 17.976 19.000 -0.114 0.000 0.996 33 A HN 0.895 nan 8.150 nan 0.000 0.504 34 H N -0.329 118.727 119.070 -0.023 0.000 2.839 34 H HA -0.141 4.443 4.556 0.047 0.000 0.298 34 H C -0.104 175.207 175.328 -0.028 0.000 1.224 34 H CA 1.430 57.464 56.048 -0.024 0.000 1.144 34 H CB -1.490 28.256 29.762 -0.026 0.000 1.372 34 H HN 0.856 nan 8.280 nan 0.000 0.408 35 E N -0.174 120.044 120.200 0.029 0.000 2.336 35 E HA 0.674 5.053 4.350 0.047 0.000 0.267 35 E C -0.659 175.944 176.600 0.006 0.000 0.906 35 E CA -1.120 55.288 56.400 0.013 0.000 0.781 35 E CB 3.159 32.853 29.700 -0.010 0.000 1.261 35 E HN -0.006 nan 8.360 nan 0.000 0.436 36 V N 1.836 121.758 119.914 0.013 0.000 2.577 36 V HA 0.396 4.545 4.120 0.047 0.000 0.303 36 V C -0.563 175.550 176.094 0.032 0.000 1.042 36 V CA -0.760 61.550 62.300 0.017 0.000 0.872 36 V CB 1.859 33.692 31.823 0.017 0.000 0.998 36 V HN 0.533 nan 8.190 nan 0.000 0.423 37 R N 4.401 124.927 120.500 0.042 0.000 2.229 37 R HA 0.719 5.088 4.340 0.047 0.000 0.328 37 R C -1.111 175.246 176.300 0.094 0.000 1.009 37 R CA -0.328 55.820 56.100 0.080 0.000 0.864 37 R CB 0.796 31.144 30.300 0.080 0.000 1.085 37 R HN 0.714 nan 8.270 nan 0.000 0.453 38 I N 3.423 124.046 120.570 0.089 0.000 2.530 38 I HA 0.310 4.508 4.170 0.047 0.000 0.297 38 I C -0.202 175.869 176.117 -0.076 0.000 1.011 38 I CA -0.921 60.386 61.300 0.011 0.000 1.107 38 I CB 2.007 39.981 38.000 -0.043 0.000 1.285 38 I HN 0.429 nan 8.210 nan 0.000 0.436 39 K N 5.891 126.152 120.400 -0.232 0.000 2.262 39 K HA 0.405 4.754 4.320 0.047 0.000 0.282 39 K C -0.580 175.686 176.600 -0.557 0.000 1.066 39 K CA -0.704 55.167 56.287 -0.693 0.000 0.901 39 K CB 0.844 32.989 32.500 -0.592 0.000 1.089 39 K HN 0.456 nan 8.250 nan 0.000 0.476 40 M N 3.530 122.680 119.600 -0.750 0.000 2.240 40 M HA 0.017 4.525 4.480 0.047 0.000 0.333 40 M C 0.411 176.297 176.300 -0.690 0.000 1.110 40 M CA 0.344 55.146 55.300 -0.830 0.000 1.173 40 M CB 1.505 33.228 32.600 -1.461 0.000 1.458 40 M HN 0.537 nan 8.290 nan 0.000 0.458 41 V N 0.781 120.477 119.914 -0.363 0.000 3.137 41 V HA 0.576 4.725 4.120 0.047 0.000 0.236 41 V C -0.074 176.115 176.094 0.158 0.000 1.260 41 V CA 0.619 62.872 62.300 -0.078 0.000 1.244 41 V CB 0.584 32.364 31.823 -0.072 0.000 1.016 41 V HN 0.870 nan 8.190 nan 0.000 0.477 42 A N -0.264 122.631 122.820 0.126 0.000 2.547 42 A HA 0.793 5.141 4.320 0.047 0.000 0.297 42 A C -1.827 175.871 177.584 0.190 0.000 1.056 42 A CA -0.327 51.828 52.037 0.197 0.000 0.688 42 A CB 2.345 21.392 19.000 0.077 0.000 1.282 42 A HN 0.366 nan 8.150 nan 0.000 0.400 43 V N 1.214 121.270 119.914 0.237 0.000 2.808 43 V HA 0.832 4.981 4.120 0.047 0.000 0.308 43 V C 0.221 176.400 176.094 0.141 0.000 1.099 43 V CA 0.460 62.881 62.300 0.202 0.000 0.920 43 V CB 2.026 34.073 31.823 0.374 0.000 1.014 43 V HN 1.742 nan 8.190 nan 0.000 0.425 44 G N 5.112 113.950 108.800 0.063 0.000 2.437 44 G HA2 0.647 4.635 3.960 0.047 0.000 0.319 44 G HA3 0.647 4.635 3.960 0.047 0.000 0.319 44 G C -0.707 174.205 174.900 0.021 0.000 1.158 44 G CA -0.802 44.310 45.100 0.019 0.000 0.899 44 G HN 0.800 nan 8.290 nan 0.000 0.502 45 I N 0.944 121.489 120.570 -0.042 0.000 2.297 45 I HA 0.207 4.405 4.170 0.047 0.000 0.291 45 I C 0.217 176.253 176.117 -0.136 0.000 1.033 45 I CA -0.405 60.825 61.300 -0.116 0.000 1.253 45 I CB 0.991 38.729 38.000 -0.436 0.000 1.396 45 I HN 0.313 nan 8.210 nan 0.000 0.476 46 C N 4.690 123.948 119.300 -0.070 0.000 2.366 46 C HA 0.545 5.033 4.460 0.047 0.000 0.345 46 C C 1.913 176.912 174.990 0.015 0.000 1.209 46 C CA -0.242 58.770 59.018 -0.010 0.000 2.050 46 C CB 0.892 28.667 27.740 0.058 0.000 2.359 46 C HN 1.012 nan 8.230 nan 0.000 0.527 47 G N 2.695 111.471 108.800 -0.041 0.000 2.485 47 G HA2 -0.163 3.825 3.960 0.047 0.000 0.221 47 G HA3 -0.163 3.825 3.960 0.047 0.000 0.221 47 G C 1.353 176.017 174.900 -0.393 0.000 1.115 47 G CA 1.710 46.707 45.100 -0.172 0.000 0.751 47 G HN 0.822 nan 8.290 nan 0.000 0.567 48 T N 0.838 115.316 114.554 -0.127 0.000 2.746 48 T HA -0.086 4.292 4.350 0.047 0.000 0.267 48 T C 2.010 176.828 174.700 0.196 0.000 1.039 48 T CA 1.357 63.457 62.100 0.000 0.000 1.142 48 T CB -0.242 68.699 68.868 0.121 0.000 0.866 48 T HN 0.278 nan 8.240 nan 0.000 0.444 49 D N 0.890 121.488 120.400 0.330 0.000 2.144 49 D HA -0.117 4.551 4.640 0.047 0.000 0.199 49 D C 1.897 178.463 176.300 0.443 0.000 0.984 49 D CA 1.197 55.415 54.000 0.364 0.000 0.834 49 D CB -0.342 40.769 40.800 0.518 0.000 0.955 49 D HN 0.382 nan 8.370 nan 0.000 0.465 50 D N -0.426 120.243 120.400 0.448 0.000 2.144 50 D HA -0.151 4.518 4.640 0.047 0.000 0.200 50 D C 1.863 178.409 176.300 0.410 0.000 0.978 50 D CA 0.923 55.232 54.000 0.513 0.000 0.833 50 D CB 0.127 41.175 40.800 0.414 0.000 0.961 50 D HN 0.122 nan 8.370 nan 0.000 0.470 51 H N -0.531 118.675 119.070 0.227 0.000 2.352 51 H HA -0.067 4.535 4.556 0.076 0.000 0.299 51 H C 2.305 177.699 175.328 0.109 0.000 1.097 51 H CA 1.103 57.244 56.048 0.155 0.000 1.311 51 H CB -0.722 29.128 29.762 0.148 0.000 1.377 51 H HN 0.094 nan 8.280 nan 0.000 0.504 52 V N 0.179 120.225 119.914 0.221 0.000 2.343 52 V HA -0.206 3.943 4.120 0.047 0.000 0.247 52 V C 2.676 178.790 176.094 0.033 0.000 1.051 52 V CA 1.405 63.754 62.300 0.080 0.000 1.036 52 V CB -0.709 31.062 31.823 -0.087 0.000 0.654 52 V HN 0.210 nan 8.190 nan 0.000 0.451 53 V N 0.094 120.030 119.914 0.037 0.000 2.287 53 V HA -0.246 3.902 4.120 0.047 0.000 0.248 53 V C 2.357 178.439 176.094 -0.021 0.000 1.053 53 V CA 2.439 64.700 62.300 -0.065 0.000 1.027 53 V CB -0.769 30.982 31.823 -0.121 0.000 0.646 53 V HN 0.588 nan 8.190 nan 0.000 0.447 54 S N -0.419 115.316 115.700 0.058 0.000 2.607 54 S HA 0.201 4.699 4.470 0.047 0.000 0.224 54 S C 1.671 176.284 174.600 0.023 0.000 0.969 54 S CA 0.821 59.045 58.200 0.041 0.000 0.927 54 S CB 0.158 63.406 63.200 0.080 0.000 0.772 54 S HN 0.985 nan 8.310 nan 0.000 0.533 55 G N 1.489 110.306 108.800 0.029 0.000 2.159 55 G HA2 -0.359 3.630 3.960 0.047 0.000 0.256 55 G HA3 -0.359 3.630 3.960 0.047 0.000 0.256 55 G C 0.993 175.907 174.900 0.023 0.000 0.977 55 G CA 0.991 46.104 45.100 0.021 0.000 0.652 55 G HN 0.669 nan 8.290 nan 0.000 0.531 56 T N -2.599 111.970 114.554 0.025 0.000 2.857 56 T HA 0.265 4.643 4.350 0.047 0.000 0.266 56 T C 1.378 176.087 174.700 0.014 0.000 1.048 56 T CA 1.529 63.618 62.100 -0.019 0.000 1.139 56 T CB 0.148 68.940 68.868 -0.127 0.000 0.874 56 T HN 0.730 nan 8.240 nan 0.000 0.455 57 M N 2.665 122.317 119.600 0.086 0.000 2.101 57 M HA 0.513 5.021 4.480 0.047 0.000 0.340 57 M C -1.465 174.898 176.300 0.105 0.000 1.057 57 M CA -0.758 54.615 55.300 0.122 0.000 0.984 57 M CB 1.435 34.168 32.600 0.223 0.000 1.560 57 M HN -0.085 nan 8.290 nan 0.000 0.435 58 V N 4.358 124.318 119.914 0.078 0.000 2.555 58 V HA 0.467 4.616 4.120 0.047 0.000 0.286 58 V C 0.252 176.394 176.094 0.080 0.000 1.044 58 V CA 0.121 62.458 62.300 0.061 0.000 1.026 58 V CB 1.182 33.027 31.823 0.037 0.000 0.981 58 V HN 0.937 nan 8.190 nan 0.000 0.480 59 T N 5.610 120.203 114.554 0.065 0.000 2.957 59 T HA 0.421 4.800 4.350 0.047 0.000 0.336 59 T C -2.974 171.717 174.700 -0.015 0.000 1.462 59 T CA -0.960 61.180 62.100 0.067 0.000 1.073 59 T CB 2.003 70.994 68.868 0.206 0.000 1.319 59 T HN 0.446 nan 8.240 nan 0.000 0.485 60 P HA 0.361 nan 4.420 nan 0.000 0.265 60 P C -0.912 176.270 177.300 -0.197 0.000 1.193 60 P CA -0.062 62.844 63.100 -0.323 0.000 0.765 60 P CB 0.304 31.478 31.700 -0.877 0.000 0.823 61 L N 5.024 126.245 121.223 -0.003 0.000 2.319 61 L HA 0.578 4.946 4.340 0.047 0.000 0.267 61 L C -1.972 175.071 176.870 0.288 0.000 1.011 61 L CA -2.379 52.538 54.840 0.129 0.000 0.818 61 L CB 1.717 43.819 42.059 0.070 0.000 1.316 61 L HN 0.271 nan 8.230 nan 0.000 0.432 62 P HA 0.198 nan 4.420 nan 0.000 0.274 62 P C -1.102 176.212 177.300 0.024 0.000 1.231 62 P CA -0.157 62.930 63.100 -0.020 0.000 0.790 62 P CB 2.241 33.757 31.700 -0.308 0.000 0.951 63 V N 2.574 122.439 119.914 -0.082 0.000 3.087 63 V HA 0.434 4.582 4.120 0.047 0.000 0.306 63 V C -1.003 175.072 176.094 -0.032 0.000 1.187 63 V CA -1.051 61.263 62.300 0.024 0.000 0.999 63 V CB 2.322 34.203 31.823 0.097 0.000 1.049 63 V HN 0.351 nan 8.190 nan 0.000 0.431 64 I N 6.201 126.779 120.570 0.013 0.000 2.328 64 I HA 0.362 4.560 4.170 0.047 0.000 0.287 64 I C 0.184 176.359 176.117 0.098 0.000 1.012 64 I CA -0.213 61.084 61.300 -0.006 0.000 1.195 64 I CB 1.234 39.077 38.000 -0.263 0.000 1.350 64 I HN 0.473 nan 8.210 nan 0.000 0.464 65 L N 5.089 126.378 121.223 0.110 0.000 2.777 65 L HA 0.717 5.085 4.340 0.047 0.000 0.195 65 L C 0.683 177.317 176.870 -0.394 0.000 1.190 65 L CA -0.600 54.170 54.840 -0.116 0.000 0.933 65 L CB 0.204 42.158 42.059 -0.175 0.000 1.758 65 L HN 0.749 nan 8.230 nan 0.000 0.515 66 G N -0.112 108.167 108.800 -0.868 0.000 3.209 66 G HA2 -0.071 3.918 3.960 0.047 0.000 0.686 66 G HA3 -0.071 3.918 3.960 0.047 0.000 0.686 66 G C -0.397 174.418 174.900 -0.141 0.000 1.065 66 G CA -0.051 44.351 45.100 -1.164 0.000 0.812 66 G HN 1.110 nan 8.290 nan 0.000 0.573 67 H N -0.041 118.952 119.070 -0.128 0.000 3.881 67 H HA 0.248 4.821 4.556 0.028 0.000 0.266 67 H C 0.253 175.573 175.328 -0.013 0.000 1.153 67 H CA 0.470 56.507 56.048 -0.018 0.000 1.181 67 H CB 0.683 30.453 29.762 0.012 0.000 1.555 67 H HN 0.566 nan 8.280 nan 0.000 0.800 68 E N 1.730 121.700 120.200 -0.383 0.000 2.373 68 E HA 0.604 4.983 4.350 0.047 0.000 0.233 68 E C -0.874 175.673 176.600 -0.090 0.000 1.035 68 E CA -0.401 55.879 56.400 -0.201 0.000 0.930 68 E CB 0.336 29.875 29.700 -0.268 0.000 1.278 68 E HN 0.505 nan 8.360 nan 0.000 0.452 69 A N 1.873 124.664 122.820 -0.049 0.000 2.504 69 A HA 0.978 5.327 4.320 0.047 0.000 0.285 69 A C -1.358 176.200 177.584 -0.043 0.000 1.261 69 A CA -0.295 51.726 52.037 -0.027 0.000 0.741 69 A CB 1.817 20.804 19.000 -0.021 0.000 1.327 69 A HN 0.458 nan 8.150 nan 0.000 0.441 70 A N -1.278 121.508 122.820 -0.057 0.000 2.547 70 A HA 0.869 5.218 4.320 0.047 0.000 0.297 70 A C -0.188 177.330 177.584 -0.109 0.000 1.056 70 A CA 0.208 52.202 52.037 -0.072 0.000 0.688 70 A CB 1.197 20.159 19.000 -0.063 0.000 1.282 70 A HN 2.466 nan 8.150 nan 0.000 0.400 71 G N 0.174 108.906 108.800 -0.114 0.000 2.650 71 G HA2 0.608 4.596 3.960 0.047 0.000 0.310 71 G HA3 0.608 4.596 3.960 0.047 0.000 0.310 71 G C -1.612 173.223 174.900 -0.109 0.000 1.270 71 G CA -0.496 44.513 45.100 -0.151 0.000 0.810 71 G HN 0.731 nan 8.290 nan 0.000 0.493 72 I N 0.885 121.384 120.570 -0.118 0.000 2.509 72 I HA 0.395 4.593 4.170 0.047 0.000 0.293 72 I C 0.074 176.159 176.117 -0.054 0.000 1.020 72 I CA -0.816 60.441 61.300 -0.072 0.000 1.088 72 I CB 1.616 39.578 38.000 -0.062 0.000 1.267 72 I HN 0.147 nan 8.210 nan 0.000 0.430 73 V N 5.489 125.389 119.914 -0.024 0.000 2.521 73 V HA 0.025 4.173 4.120 0.047 0.000 0.286 73 V C 1.464 177.571 176.094 0.022 0.000 1.034 73 V CA 0.180 62.480 62.300 0.000 0.000 1.045 73 V CB 1.015 32.839 31.823 0.002 0.000 0.974 73 V HN 0.864 nan 8.190 nan 0.000 0.480 74 E N 3.390 123.625 120.200 0.059 0.000 2.127 74 E HA 0.020 4.398 4.350 0.047 0.000 0.191 74 E C 0.611 177.242 176.600 0.051 0.000 0.964 74 E CA 1.057 57.509 56.400 0.088 0.000 0.832 74 E CB 0.780 30.600 29.700 0.200 0.000 0.790 74 E HN 0.818 nan 8.360 nan 0.000 0.465 75 S N -0.400 115.325 115.700 0.041 0.000 2.565 75 S HA 0.517 5.015 4.470 0.047 0.000 0.269 75 S C -0.636 173.971 174.600 0.011 0.000 1.153 75 S CA -0.505 57.706 58.200 0.018 0.000 0.835 75 S CB 1.659 64.864 63.200 0.008 0.000 1.122 75 S HN 0.181 nan 8.310 nan 0.000 0.462 76 V N -0.519 119.394 119.914 -0.002 0.000 2.680 76 V HA 0.998 5.147 4.120 0.047 0.000 0.309 76 V C 0.564 176.642 176.094 -0.027 0.000 1.052 76 V CA -0.108 62.186 62.300 -0.010 0.000 0.908 76 V CB 1.012 32.829 31.823 -0.010 0.000 1.001 76 V HN 1.382 nan 8.190 nan 0.000 0.431 77 G N 1.559 110.336 108.800 -0.039 0.000 2.616 77 G HA2 0.456 4.445 3.960 0.047 0.000 0.268 77 G HA3 0.456 4.445 3.960 0.047 0.000 0.268 77 G C -0.302 174.535 174.900 -0.106 0.000 1.213 77 G CA -0.490 44.571 45.100 -0.065 0.000 0.926 77 G HN 0.940 nan 8.290 nan 0.000 0.523 78 E N -0.756 119.365 120.200 -0.131 0.000 2.502 78 E HA 0.370 4.748 4.350 0.047 0.000 0.261 78 E C 1.276 177.688 176.600 -0.314 0.000 0.974 78 E CA 1.643 57.942 56.400 -0.168 0.000 0.936 78 E CB 0.490 30.104 29.700 -0.144 0.000 0.926 78 E HN 1.150 nan 8.360 nan 0.000 0.459 79 G N 2.057 110.717 108.800 -0.233 0.000 2.179 79 G HA2 -0.258 3.730 3.960 0.047 0.000 0.260 79 G HA3 -0.258 3.730 3.960 0.047 0.000 0.260 79 G C 0.152 174.991 174.900 -0.101 0.000 0.977 79 G CA 0.139 45.090 45.100 -0.249 0.000 0.641 79 G HN 0.471 nan 8.290 nan 0.000 0.533 80 V N 1.339 121.210 119.914 -0.072 0.000 2.614 80 V HA 0.550 4.699 4.120 0.047 0.000 0.291 80 V C 1.518 177.625 176.094 0.021 0.000 1.049 80 V CA 1.222 63.533 62.300 0.018 0.000 1.038 80 V CB 1.375 33.199 31.823 0.002 0.000 0.980 80 V HN 0.776 nan 8.190 nan 0.000 0.481 81 T N -1.691 112.887 114.554 0.040 0.000 2.980 81 T HA -0.052 4.326 4.350 0.047 0.000 0.252 81 T C 1.534 176.246 174.700 0.020 0.000 0.962 81 T CA 0.571 62.687 62.100 0.026 0.000 0.932 81 T CB 0.013 68.900 68.868 0.032 0.000 1.188 81 T HN 0.682 nan 8.240 nan 0.000 0.500 82 T N 1.419 115.986 114.554 0.023 0.000 3.023 82 T HA 0.309 4.688 4.350 0.047 0.000 0.266 82 T C 0.771 175.477 174.700 0.010 0.000 1.093 82 T CA 0.700 62.810 62.100 0.015 0.000 1.129 82 T CB -0.664 68.214 68.868 0.016 0.000 0.899 82 T HN 0.776 nan 8.240 nan 0.000 0.491 83 V N -1.774 118.146 119.914 0.010 0.000 3.202 83 V HA 0.914 5.062 4.120 0.047 0.000 0.306 83 V C -1.700 174.397 176.094 0.004 0.000 1.283 83 V CA -1.636 60.667 62.300 0.005 0.000 1.065 83 V CB 2.255 34.080 31.823 0.004 0.000 1.079 83 V HN 0.637 nan 8.190 nan 0.000 0.448 84 K N -0.581 119.820 120.400 0.002 0.000 2.578 84 K HA 0.750 5.098 4.320 0.047 0.000 0.287 84 K C -3.408 173.193 176.600 0.002 0.000 1.010 84 K CA -1.893 54.395 56.287 0.002 0.000 0.889 84 K CB 1.142 33.643 32.500 0.001 0.000 1.514 84 K HN 0.427 nan 8.250 nan 0.000 0.424 85 P HA 0.005 nan 4.420 nan 0.000 0.260 85 P C 0.474 177.777 177.300 0.004 0.000 1.172 85 P CA 1.939 65.044 63.100 0.008 0.000 0.760 85 P CB 0.414 32.119 31.700 0.008 0.000 0.773 86 G N 2.160 110.962 108.800 0.004 0.000 2.213 86 G HA2 -0.180 3.808 3.960 0.047 0.000 0.226 86 G HA3 -0.180 3.808 3.960 0.047 0.000 0.226 86 G C -0.103 174.793 174.900 -0.007 0.000 0.992 86 G CA -0.391 44.708 45.100 -0.001 0.000 0.632 86 G HN 0.489 nan 8.290 nan 0.000 0.511 87 D N 1.350 121.745 120.400 -0.008 0.000 2.345 87 D HA 0.464 5.132 4.640 0.047 0.000 0.247 87 D C 0.634 176.923 176.300 -0.019 0.000 1.108 87 D CA 0.153 54.147 54.000 -0.011 0.000 0.894 87 D CB 0.830 41.626 40.800 -0.007 0.000 1.203 87 D HN 0.271 nan 8.370 nan 0.000 0.430 88 K N 0.921 121.309 120.400 -0.021 0.000 2.276 88 K HA 0.420 4.769 4.320 0.047 0.000 0.283 88 K C -0.247 176.337 176.600 -0.028 0.000 1.044 88 K CA -0.521 55.748 56.287 -0.029 0.000 0.944 88 K CB 0.937 33.421 32.500 -0.027 0.000 1.012 88 K HN 0.304 nan 8.250 nan 0.000 0.472 89 V N 0.209 120.101 119.914 -0.037 0.000 3.188 89 V HA 0.615 4.763 4.120 0.047 0.000 0.305 89 V C -0.902 175.168 176.094 -0.040 0.000 1.232 89 V CA -1.122 61.159 62.300 -0.032 0.000 1.043 89 V CB 1.852 33.660 31.823 -0.025 0.000 1.068 89 V HN 0.625 nan 8.190 nan 0.000 0.439 90 I N 3.307 123.858 120.570 -0.031 0.000 2.439 90 I HA 0.490 4.688 4.170 0.047 0.000 0.285 90 I C -2.509 173.597 176.117 -0.018 0.000 1.021 90 I CA -2.048 59.233 61.300 -0.031 0.000 1.091 90 I CB 2.908 40.889 38.000 -0.031 0.000 1.242 90 I HN 0.569 nan 8.210 nan 0.000 0.439 91 P HA 0.191 nan 4.420 nan 0.000 0.272 91 P C -1.153 176.151 177.300 0.008 0.000 1.223 91 P CA -0.151 62.949 63.100 -0.001 0.000 0.784 91 P CB 0.941 32.644 31.700 0.005 0.000 0.923 92 L N 1.491 122.720 121.223 0.009 0.000 2.325 92 L HA 0.431 4.799 4.340 0.047 0.000 0.281 92 L C 1.563 178.436 176.870 0.005 0.000 1.004 92 L CA -0.826 54.022 54.840 0.013 0.000 0.823 92 L CB 1.469 43.532 42.059 0.008 0.000 1.236 92 L HN 0.316 nan 8.230 nan 0.000 0.415 93 A N 4.395 127.226 122.820 0.017 0.000 2.125 93 A HA 0.074 4.423 4.320 0.047 0.000 0.219 93 A C 0.795 178.344 177.584 -0.060 0.000 1.156 93 A CA 1.089 53.107 52.037 -0.032 0.000 0.671 93 A CB -0.176 18.814 19.000 -0.017 0.000 0.794 93 A HN 0.472 nan 8.150 nan 0.000 0.459 94 I N 0.403 120.962 120.570 -0.019 0.000 2.478 94 I HA 0.320 4.518 4.170 0.047 0.000 0.287 94 I C -2.645 173.458 176.117 -0.023 0.000 1.042 94 I CA -2.690 58.596 61.300 -0.023 0.000 1.067 94 I CB 1.866 39.891 38.000 0.041 0.000 1.233 94 I HN -0.012 nan 8.210 nan 0.000 0.431 95 P HA 0.238 nan 4.420 nan 0.000 0.282 95 P C -0.983 176.296 177.300 -0.035 0.000 1.287 95 P CA -0.475 62.599 63.100 -0.042 0.000 0.792 95 P CB 1.478 33.141 31.700 -0.061 0.000 1.163 96 Q N -0.236 119.547 119.800 -0.028 0.000 3.429 96 Q HA 0.216 4.584 4.340 0.047 0.000 0.237 96 Q C 0.957 176.939 176.000 -0.030 0.000 0.932 96 Q CA -0.396 55.395 55.803 -0.020 0.000 0.731 96 Q CB -0.103 28.636 28.738 0.001 0.000 1.383 96 Q HN 0.582 nan 8.270 nan 0.000 0.446 97 C N 0.083 119.355 119.300 -0.046 0.000 2.411 97 C HA 0.131 4.619 4.460 0.047 0.000 0.279 97 C C 1.680 176.644 174.990 -0.045 0.000 1.288 97 C CA 0.922 59.908 59.018 -0.053 0.000 1.764 97 C CB -1.223 26.478 27.740 -0.066 0.000 1.974 97 C HN 1.007 nan 8.230 nan 0.000 0.498 98 G N 0.331 109.111 108.800 -0.033 0.000 2.162 98 G HA2 -0.304 3.684 3.960 0.047 0.000 0.260 98 G HA3 -0.304 3.684 3.960 0.047 0.000 0.260 98 G C 0.486 175.369 174.900 -0.028 0.000 0.976 98 G CA 0.799 45.885 45.100 -0.024 0.000 0.655 98 G HN 0.691 nan 8.290 nan 0.000 0.533 99 K N -0.640 119.739 120.400 -0.036 0.000 2.533 99 K HA 0.360 4.708 4.320 0.047 0.000 0.202 99 K C 0.929 177.509 176.600 -0.034 0.000 1.096 99 K CA 0.215 56.481 56.287 -0.036 0.000 1.056 99 K CB 0.410 32.882 32.500 -0.046 0.000 0.890 99 K HN 0.675 nan 8.250 nan 0.000 0.552 100 C N -1.621 117.659 119.300 -0.034 0.000 2.505 100 C HA 0.458 4.946 4.460 0.047 0.000 0.358 100 C C 1.859 176.836 174.990 -0.022 0.000 1.226 100 C CA -1.045 57.954 59.018 -0.033 0.000 1.900 100 C CB 1.813 29.526 27.740 -0.046 0.000 2.306 100 C HN 0.506 nan 8.230 nan 0.000 0.512 101 R N 0.120 120.609 120.500 -0.018 0.000 2.103 101 R HA -0.129 4.239 4.340 0.047 0.000 0.242 101 R C 1.650 177.948 176.300 -0.003 0.000 1.142 101 R CA 2.041 58.135 56.100 -0.009 0.000 0.960 101 R CB -0.173 30.123 30.300 -0.007 0.000 0.858 101 R HN 0.829 nan 8.270 nan 0.000 0.439 102 I N 0.360 120.928 120.570 -0.003 0.000 2.353 102 I HA -0.215 3.983 4.170 0.047 0.000 0.248 102 I C 2.444 178.565 176.117 0.007 0.000 1.119 102 I CA 0.692 61.997 61.300 0.009 0.000 1.417 102 I CB -1.347 36.665 38.000 0.020 0.000 1.078 102 I HN 0.319 nan 8.210 nan 0.000 0.421 103 C N 0.845 120.143 119.300 -0.005 0.000 2.432 103 C HA -0.116 4.373 4.460 0.047 0.000 0.280 103 C C 2.619 177.611 174.990 0.003 0.000 1.353 103 C CA 0.685 59.702 59.018 -0.002 0.000 1.766 103 C CB -0.838 26.893 27.740 -0.014 0.000 1.924 103 C HN 0.430 nan 8.230 nan 0.000 0.509 104 K N 0.376 120.776 120.400 -0.000 0.000 2.418 104 K HA -0.007 4.342 4.320 0.047 0.000 0.195 104 K C 0.590 177.193 176.600 0.006 0.000 1.035 104 K CA 0.180 56.468 56.287 0.002 0.000 1.003 104 K CB -0.087 32.411 32.500 -0.003 0.000 0.793 104 K HN 0.335 nan 8.250 nan 0.000 0.494 105 N N 2.050 120.755 118.700 0.008 0.000 2.415 105 N HA 0.040 4.808 4.740 0.047 0.000 0.246 105 N C -1.929 173.590 175.510 0.015 0.000 1.078 105 N CA -2.040 51.016 53.050 0.010 0.000 0.942 105 N CB 1.173 39.666 38.487 0.011 0.000 1.140 105 N HN -0.085 nan 8.380 nan 0.000 0.501 106 P HA -0.101 nan 4.420 nan 0.000 0.229 106 P C -0.124 177.187 177.300 0.019 0.000 1.150 106 P CA 1.190 64.302 63.100 0.020 0.000 0.765 106 P CB 0.414 32.126 31.700 0.019 0.000 0.783 107 E N -0.254 119.953 120.200 0.012 0.000 2.501 107 E HA 0.120 4.498 4.350 0.047 0.000 0.200 107 E C 0.154 176.755 176.600 0.001 0.000 1.016 107 E CA -0.129 56.273 56.400 0.003 0.000 0.921 107 E CB 0.484 30.184 29.700 -0.000 0.000 1.034 107 E HN 0.297 nan 8.360 nan 0.000 0.468 108 S N 0.516 116.225 115.700 0.014 0.000 2.569 108 S HA 0.344 4.843 4.470 0.047 0.000 0.280 108 S C 0.160 174.786 174.600 0.043 0.000 1.111 108 S CA -0.964 57.250 58.200 0.024 0.000 0.887 108 S CB 1.313 64.531 63.200 0.030 0.000 1.095 108 S HN 0.160 nan 8.310 nan 0.000 0.476 109 N N -0.214 118.526 118.700 0.067 0.000 2.168 109 N HA -0.031 4.738 4.740 0.047 0.000 0.216 109 N C -0.538 175.050 175.510 0.131 0.000 1.259 109 N CA -0.116 52.986 53.050 0.086 0.000 0.902 109 N CB -0.190 38.351 38.487 0.089 0.000 1.079 109 N HN 0.637 nan 8.380 nan 0.000 0.507 110 Y N 3.115 123.406 120.300 -0.014 0.000 2.604 110 Y HA 0.213 4.789 4.550 0.045 0.000 0.341 110 Y C 0.633 176.520 175.900 -0.023 0.000 1.249 110 Y CA -1.259 56.828 58.100 -0.022 0.000 1.926 110 Y CB -1.071 37.371 38.460 -0.029 0.000 1.941 110 Y HN 0.235 nan 8.280 nan 0.000 0.426 111 C N 4.498 123.730 119.300 -0.113 0.000 2.692 111 C HA -0.031 4.457 4.460 0.047 0.000 0.409 111 C C 1.987 176.806 174.990 -0.286 0.000 1.284 111 C CA -0.289 58.638 59.018 -0.151 0.000 1.909 111 C CB -0.441 27.236 27.740 -0.105 0.000 2.713 111 C HN 0.955 nan 8.230 nan 0.000 0.649 112 L N 3.254 124.359 121.223 -0.196 0.000 2.291 112 L HA -0.031 4.337 4.340 0.047 0.000 0.214 112 L C 2.207 178.960 176.870 -0.195 0.000 1.120 112 L CA 1.060 55.779 54.840 -0.202 0.000 0.799 112 L CB -0.525 41.464 42.059 -0.117 0.000 0.925 112 L HN 0.714 nan 8.230 nan 0.000 0.446 113 K N 0.993 121.293 120.400 -0.166 0.000 2.555 113 K HA -0.020 4.328 4.320 0.047 0.000 0.193 113 K C 0.312 176.814 176.600 -0.163 0.000 1.032 113 K CA -0.035 56.168 56.287 -0.139 0.000 1.004 113 K CB -1.057 31.378 32.500 -0.108 0.000 0.804 113 K HN 0.548 nan 8.250 nan 0.000 0.496 114 N N 0.512 119.067 118.700 -0.241 0.000 2.441 114 N HA -0.084 4.684 4.740 0.047 0.000 0.251 114 N C -0.108 175.288 175.510 -0.190 0.000 1.242 114 N CA 0.013 52.909 53.050 -0.256 0.000 0.898 114 N CB 0.603 38.805 38.487 -0.476 0.000 1.100 114 N HN -0.199 nan 8.380 nan 0.000 0.443 115 D N 1.028 121.339 120.400 -0.147 0.000 2.643 115 D HA 0.187 4.856 4.640 0.047 0.000 0.244 115 D C 0.226 176.475 176.300 -0.085 0.000 1.257 115 D CA -0.249 53.687 54.000 -0.106 0.000 0.831 115 D CB 0.172 40.914 40.800 -0.097 0.000 1.043 115 D HN 0.410 nan 8.370 nan 0.000 0.488 116 V N -0.779 119.101 119.914 -0.057 0.000 2.581 116 V HA -0.039 4.110 4.120 0.047 0.000 0.240 116 V C 2.316 178.451 176.094 0.069 0.000 1.054 116 V CA 0.749 63.062 62.300 0.022 0.000 1.076 116 V CB -0.230 31.669 31.823 0.126 0.000 0.748 116 V HN 0.172 nan 8.190 nan 0.000 0.474 117 S N 0.832 116.590 115.700 0.097 0.000 2.359 117 S HA -0.175 4.324 4.470 0.047 0.000 0.223 117 S C 1.240 175.863 174.600 0.039 0.000 1.039 117 S CA 2.038 60.297 58.200 0.097 0.000 1.042 117 S CB -0.254 62.998 63.200 0.086 0.000 0.915 117 S HN 0.601 nan 8.310 nan 0.000 0.439 118 N N 1.005 119.711 118.700 0.009 0.000 2.750 118 N HA 0.268 5.037 4.740 0.047 0.000 0.253 118 N C -3.148 172.359 175.510 -0.006 0.000 1.408 118 N CA -1.902 51.150 53.050 0.003 0.000 0.780 118 N CB 0.935 39.419 38.487 -0.005 0.000 1.191 118 N HN 0.018 nan 8.380 nan 0.000 0.511 119 P HA 0.004 nan 4.420 nan 0.000 0.258 119 P C -0.145 177.151 177.300 -0.006 0.000 1.187 119 P CA 0.241 63.342 63.100 0.002 0.000 0.767 119 P CB 1.145 32.862 31.700 0.028 0.000 0.770 120 Q N 2.432 122.230 119.800 -0.003 0.000 2.396 120 Q HA 0.120 4.488 4.340 0.047 0.000 0.220 120 Q C 1.518 177.539 176.000 0.034 0.000 0.900 120 Q CA 1.006 56.814 55.803 0.008 0.000 0.925 120 Q CB -0.095 28.650 28.738 0.011 0.000 1.065 120 Q HN 0.803 nan 8.270 nan 0.000 0.535 121 G N 2.362 111.203 108.800 0.068 0.000 2.198 121 G HA2 -0.248 3.741 3.960 0.047 0.000 0.257 121 G HA3 -0.248 3.741 3.960 0.047 0.000 0.257 121 G C 0.240 175.332 174.900 0.320 0.000 1.042 121 G CA 0.802 46.015 45.100 0.187 0.000 0.791 121 G HN 0.462 nan 8.290 nan 0.000 0.502 122 T N -3.046 111.585 114.554 0.127 0.000 2.812 122 T HA 0.771 5.150 4.350 0.047 0.000 0.294 122 T C 0.366 174.915 174.700 -0.253 0.000 1.159 122 T CA -1.019 61.053 62.100 -0.048 0.000 1.008 122 T CB 2.197 71.055 68.868 -0.018 0.000 1.289 122 T HN 0.436 nan 8.240 nan 0.000 0.514 123 L N 0.880 121.830 121.223 -0.455 0.000 2.479 123 L HA 0.312 4.680 4.340 0.047 0.000 0.249 123 L C 2.193 178.953 176.870 -0.183 0.000 1.178 123 L CA -0.660 53.964 54.840 -0.360 0.000 0.811 123 L CB 0.344 42.168 42.059 -0.390 0.000 1.187 123 L HN 0.882 nan 8.230 nan 0.000 0.480 124 Q N 0.155 119.874 119.800 -0.134 0.000 2.234 124 Q HA -0.219 4.149 4.340 0.047 0.000 0.206 124 Q C 0.902 176.856 176.000 -0.077 0.000 0.980 124 Q CA 1.630 57.377 55.803 -0.094 0.000 0.869 124 Q CB -0.064 28.626 28.738 -0.081 0.000 0.912 124 Q HN 0.637 nan 8.270 nan 0.000 0.436 125 D N -1.497 118.856 120.400 -0.079 0.000 2.336 125 D HA 0.022 4.691 4.640 0.047 0.000 0.229 125 D C 0.977 177.245 176.300 -0.054 0.000 1.061 125 D CA 0.761 54.727 54.000 -0.057 0.000 0.875 125 D CB -0.072 40.700 40.800 -0.048 0.000 0.904 125 D HN 0.252 nan 8.370 nan 0.000 0.525 126 G N 0.003 108.765 108.800 -0.064 0.000 2.148 126 G HA2 -0.258 3.731 3.960 0.047 0.000 0.254 126 G HA3 -0.258 3.731 3.960 0.047 0.000 0.254 126 G C 0.423 175.301 174.900 -0.037 0.000 0.981 126 G CA 0.802 45.877 45.100 -0.042 0.000 0.670 126 G HN 0.846 nan 8.290 nan 0.000 0.528 127 T N -2.988 111.523 114.554 -0.071 0.000 2.883 127 T HA 0.806 5.185 4.350 0.047 0.000 0.284 127 T C -0.164 174.471 174.700 -0.109 0.000 1.041 127 T CA 0.224 62.288 62.100 -0.059 0.000 1.007 127 T CB 2.287 71.126 68.868 -0.049 0.000 1.220 127 T HN 1.115 nan 8.240 nan 0.000 0.552 128 S N -1.211 114.464 115.700 -0.042 0.000 2.600 128 S HA 0.555 5.053 4.470 0.047 0.000 0.300 128 S C 0.176 174.782 174.600 0.011 0.000 1.087 128 S CA -0.930 57.292 58.200 0.038 0.000 0.965 128 S CB 1.274 64.567 63.200 0.155 0.000 1.089 128 S HN 0.662 nan 8.310 nan 0.000 0.496 129 R N 1.378 121.866 120.500 -0.019 0.000 2.437 129 R HA 0.250 4.618 4.340 0.047 0.000 0.257 129 R C -1.030 175.187 176.300 -0.138 0.000 0.927 129 R CA 0.151 56.154 56.100 -0.162 0.000 1.078 129 R CB -0.203 29.957 30.300 -0.234 0.000 1.161 129 R HN 0.463 nan 8.270 nan 0.000 0.529 130 F N 0.583 120.567 119.950 0.057 0.000 2.443 130 F HA 0.441 4.996 4.527 0.046 0.000 0.335 130 F C 0.479 176.281 175.800 0.002 0.000 1.104 130 F CA -0.939 57.052 58.000 -0.015 0.000 1.013 130 F CB 1.833 40.765 39.000 -0.114 0.000 1.136 130 F HN -0.341 nan 8.300 nan 0.000 0.470 131 T N 2.113 116.804 114.554 0.228 0.000 2.881 131 T HA 0.496 4.874 4.350 0.047 0.000 0.290 131 T C -1.488 173.300 174.700 0.147 0.000 1.000 131 T CA -0.590 61.601 62.100 0.151 0.000 0.978 131 T CB 1.548 70.485 68.868 0.115 0.000 0.997 131 T HN 0.773 nan 8.240 nan 0.000 0.443 132 C N 4.288 123.693 119.300 0.174 0.000 2.642 132 C HA 0.616 5.104 4.460 0.047 0.000 0.344 132 C C 0.374 175.555 174.990 0.318 0.000 1.110 132 C CA -0.478 58.680 59.018 0.233 0.000 1.298 132 C CB -0.057 27.828 27.740 0.242 0.000 1.827 132 C HN 1.099 nan 8.230 nan 0.000 0.467 133 R N 3.648 124.276 120.500 0.214 0.000 3.531 133 R HA -0.157 4.212 4.340 0.047 0.000 0.280 133 R C 0.571 176.937 176.300 0.111 0.000 1.130 133 R CA 0.833 57.011 56.100 0.131 0.000 0.757 133 R CB -1.378 28.965 30.300 0.073 0.000 1.218 133 R HN 1.000 nan 8.270 nan 0.000 0.454 134 R N -1.528 119.037 120.500 0.108 0.000 3.758 134 R HA -0.209 4.159 4.340 0.047 0.000 0.299 134 R C -0.648 175.711 176.300 0.098 0.000 1.182 134 R CA 1.639 57.790 56.100 0.085 0.000 0.809 134 R CB -1.139 29.194 30.300 0.055 0.000 1.249 134 R HN 0.404 nan 8.270 nan 0.000 0.497 135 K N 0.184 120.671 120.400 0.145 0.000 2.371 135 K HA 0.404 4.752 4.320 0.047 0.000 0.251 135 K C -2.720 173.956 176.600 0.127 0.000 0.934 135 K CA -2.237 54.141 56.287 0.151 0.000 0.798 135 K CB 2.389 35.032 32.500 0.238 0.000 1.204 135 K HN -0.277 nan 8.250 nan 0.000 0.427 136 P HA 0.098 nan 4.420 nan 0.000 0.271 136 P C -0.685 176.590 177.300 -0.041 0.000 1.233 136 P CA -0.033 63.078 63.100 0.018 0.000 0.764 136 P CB 0.365 32.049 31.700 -0.027 0.000 0.825 137 I N 3.560 124.136 120.570 0.011 0.000 2.437 137 I HA 0.276 4.475 4.170 0.047 0.000 0.298 137 I C 0.940 177.093 176.117 0.060 0.000 0.984 137 I CA -0.727 60.555 61.300 -0.029 0.000 1.214 137 I CB 0.623 38.599 38.000 -0.040 0.000 1.365 137 I HN 0.437 nan 8.210 nan 0.000 0.469 138 H N 4.161 123.314 119.070 0.137 0.000 2.615 138 H HA 0.269 4.853 4.556 0.047 0.000 0.363 138 H C 0.084 175.581 175.328 0.282 0.000 1.148 138 H CA 0.009 56.189 56.048 0.220 0.000 1.401 138 H CB 0.732 30.593 29.762 0.164 0.000 1.461 138 H HN 0.430 nan 8.280 nan 0.000 0.588 139 H N 1.053 120.361 119.070 0.397 0.000 2.495 139 H HA 0.159 4.743 4.556 0.046 0.000 0.350 139 H C -0.854 174.691 175.328 0.361 0.000 1.202 139 H CA -0.331 55.944 56.048 0.379 0.000 1.322 139 H CB 1.416 31.297 29.762 0.198 0.000 1.544 139 H HN 0.436 nan 8.280 nan 0.000 0.565 140 F N 1.666 121.772 119.950 0.261 0.000 2.507 140 F HA 0.181 4.727 4.527 0.032 0.000 0.328 140 F C 0.235 176.103 175.800 0.114 0.000 1.136 140 F CA -0.723 57.364 58.000 0.145 0.000 0.930 140 F CB 0.570 39.632 39.000 0.103 0.000 1.166 140 F HN 0.538 nan 8.300 nan 0.000 0.436 141 L N 6.257 127.161 121.223 -0.531 0.000 3.970 141 L HA -0.333 4.036 4.340 0.047 0.000 0.425 141 L C 1.250 178.020 176.870 -0.166 0.000 1.162 141 L CA 0.925 55.485 54.840 -0.467 0.000 0.968 141 L CB -1.933 39.700 42.059 -0.709 0.000 1.896 141 L HN 1.193 nan 8.230 nan 0.000 1.006 142 G N -0.052 108.728 108.800 -0.033 0.000 2.220 142 G HA2 -0.387 3.602 3.960 0.047 0.000 0.269 142 G HA3 -0.387 3.602 3.960 0.047 0.000 0.269 142 G C 0.701 175.660 174.900 0.099 0.000 0.977 142 G CA 0.963 46.074 45.100 0.018 0.000 0.634 142 G HN 0.799 nan 8.290 nan 0.000 0.539 143 I N -3.495 117.146 120.570 0.118 0.000 4.032 143 I HA 0.442 4.641 4.170 0.047 0.000 0.313 143 I C 1.057 177.307 176.117 0.221 0.000 1.272 143 I CA 0.526 61.913 61.300 0.146 0.000 1.307 143 I CB -0.137 37.908 38.000 0.075 0.000 1.155 143 I HN 0.152 nan 8.210 nan 0.000 0.431 144 S N 2.882 118.742 115.700 0.267 0.000 3.339 144 S HA -0.156 4.343 4.470 0.047 0.000 0.320 144 S C 1.088 175.768 174.600 0.134 0.000 0.870 144 S CA 0.964 59.317 58.200 0.254 0.000 1.365 144 S CB -1.145 62.272 63.200 0.362 0.000 1.157 144 S HN 0.828 nan 8.310 nan 0.000 0.516 145 T N -1.862 112.720 114.554 0.046 0.000 3.086 145 T HA 0.228 4.607 4.350 0.047 0.000 0.250 145 T C 0.514 175.301 174.700 0.145 0.000 1.074 145 T CA -0.113 61.994 62.100 0.012 0.000 0.988 145 T CB -0.244 68.612 68.868 -0.021 0.000 0.988 145 T HN 0.594 nan 8.240 nan 0.000 0.530 146 F N 2.745 122.749 119.950 0.091 0.000 2.783 146 F HA 0.436 4.984 4.527 0.036 0.000 0.338 146 F C 0.922 176.782 175.800 0.101 0.000 1.178 146 F CA -0.722 57.375 58.000 0.162 0.000 1.343 146 F CB -0.087 38.975 39.000 0.103 0.000 1.496 146 F HN 0.194 nan 8.300 nan 0.000 0.583 147 S N -0.218 115.534 115.700 0.086 0.000 2.533 147 S HA 0.173 4.672 4.470 0.047 0.000 0.271 147 S C 0.484 174.926 174.600 -0.265 0.000 1.143 147 S CA -0.679 57.495 58.200 -0.043 0.000 0.891 147 S CB 1.803 64.923 63.200 -0.132 0.000 1.105 147 S HN 0.427 nan 8.310 nan 0.000 0.468 148 Q N 1.263 120.974 119.800 -0.149 0.000 2.181 148 Q HA -0.052 4.316 4.340 0.047 0.000 0.205 148 Q C -0.654 175.047 176.000 -0.498 0.000 0.980 148 Q CA 1.521 57.139 55.803 -0.308 0.000 0.862 148 Q CB 0.010 28.783 28.738 0.060 0.000 0.905 148 Q HN 0.677 nan 8.270 nan 0.000 0.429 149 Y N -1.817 118.385 120.300 -0.163 0.000 2.504 149 Y HA 0.394 4.974 4.550 0.049 0.000 0.344 149 Y C -0.325 175.589 175.900 0.023 0.000 1.023 149 Y CA -0.734 57.317 58.100 -0.082 0.000 1.020 149 Y CB 2.621 41.075 38.460 -0.011 0.000 1.282 149 Y HN -0.334 nan 8.280 nan 0.000 0.454 150 T N 1.799 116.489 114.554 0.227 0.000 2.894 150 T HA 0.707 5.085 4.350 0.047 0.000 0.309 150 T C -1.978 172.856 174.700 0.223 0.000 1.208 150 T CA -0.521 61.770 62.100 0.319 0.000 1.016 150 T CB 1.160 70.178 68.868 0.251 0.000 1.192 150 T HN 0.343 nan 8.240 nan 0.000 0.491 151 V N 4.415 124.445 119.914 0.194 0.000 2.459 151 V HA 0.799 4.947 4.120 0.047 0.000 0.295 151 V C 0.113 176.258 176.094 0.085 0.000 1.029 151 V CA -0.492 61.861 62.300 0.089 0.000 0.874 151 V CB 1.299 33.133 31.823 0.018 0.000 0.985 151 V HN 0.853 nan 8.190 nan 0.000 0.438 152 V N 0.699 120.644 119.914 0.050 0.000 3.141 152 V HA 0.691 4.840 4.120 0.047 0.000 0.312 152 V C -0.631 175.462 176.094 -0.000 0.000 1.157 152 V CA -0.977 61.342 62.300 0.031 0.000 1.041 152 V CB 2.292 34.141 31.823 0.042 0.000 1.071 152 V HN 0.691 nan 8.190 nan 0.000 0.441 153 D N 1.008 121.398 120.400 -0.017 0.000 2.341 153 D HA 0.147 4.815 4.640 0.047 0.000 0.245 153 D C 0.877 177.178 176.300 0.002 0.000 1.106 153 D CA 0.331 54.323 54.000 -0.014 0.000 0.905 153 D CB 2.207 42.986 40.800 -0.035 0.000 1.202 153 D HN 0.941 nan 8.370 nan 0.000 0.426 154 E N 1.756 121.969 120.200 0.021 0.000 2.097 154 E HA -0.262 4.117 4.350 0.047 0.000 0.196 154 E C 1.134 177.738 176.600 0.007 0.000 1.000 154 E CA 1.315 57.731 56.400 0.026 0.000 0.804 154 E CB 0.091 29.828 29.700 0.062 0.000 0.740 154 E HN 0.426 nan 8.360 nan 0.000 0.454 155 N N 0.048 118.743 118.700 -0.009 0.000 2.571 155 N HA -0.042 4.727 4.740 0.047 0.000 0.189 155 N C 0.350 175.849 175.510 -0.019 0.000 1.154 155 N CA 0.903 53.941 53.050 -0.020 0.000 0.907 155 N CB 0.434 38.898 38.487 -0.038 0.000 0.977 155 N HN 0.145 nan 8.380 nan 0.000 0.449 156 A N -0.602 122.210 122.820 -0.014 0.000 2.637 156 A HA 0.534 4.883 4.320 0.047 0.000 0.293 156 A C -0.427 177.155 177.584 -0.003 0.000 1.216 156 A CA -0.478 51.552 52.037 -0.013 0.000 0.956 156 A CB 0.288 19.276 19.000 -0.020 0.000 1.174 156 A HN 0.136 nan 8.150 nan 0.000 0.525 157 V N -0.088 119.825 119.914 -0.001 0.000 2.817 157 V HA 0.722 4.871 4.120 0.047 0.000 0.303 157 V C -1.069 175.025 176.094 -0.001 0.000 1.151 157 V CA -0.073 62.227 62.300 -0.001 0.000 0.929 157 V CB 1.813 33.636 31.823 0.001 0.000 1.030 157 V HN 0.777 nan 8.190 nan 0.000 0.427 158 A N 5.695 128.513 122.820 -0.004 0.000 2.331 158 A HA 0.733 5.082 4.320 0.047 0.000 0.320 158 A C -0.482 177.097 177.584 -0.008 0.000 1.138 158 A CA -0.729 51.306 52.037 -0.004 0.000 0.790 158 A CB 1.241 20.238 19.000 -0.005 0.000 1.206 158 A HN 0.869 nan 8.150 nan 0.000 0.470 159 K N 3.171 123.568 120.400 -0.005 0.000 2.339 159 K HA 0.489 4.837 4.320 0.047 0.000 0.286 159 K C -0.315 176.280 176.600 -0.007 0.000 1.050 159 K CA -0.172 56.111 56.287 -0.006 0.000 0.956 159 K CB 0.188 32.687 32.500 -0.002 0.000 0.990 159 K HN 0.712 nan 8.250 nan 0.000 0.475 160 I N -0.609 119.955 120.570 -0.011 0.000 3.133 160 I HA 0.393 4.592 4.170 0.047 0.000 0.311 160 I C -0.257 175.855 176.117 -0.008 0.000 1.072 160 I CA -1.233 60.061 61.300 -0.010 0.000 1.015 160 I CB 1.255 39.245 38.000 -0.018 0.000 1.233 160 I HN 0.495 nan 8.210 nan 0.000 0.473 161 D N 1.827 122.225 120.400 -0.003 0.000 2.533 161 D HA 0.044 4.713 4.640 0.047 0.000 0.236 161 D C 1.056 177.354 176.300 -0.004 0.000 1.137 161 D CA 0.713 54.713 54.000 -0.001 0.000 0.867 161 D CB 1.632 42.436 40.800 0.007 0.000 1.170 161 D HN 0.718 nan 8.370 nan 0.000 0.474 162 A N 3.789 126.606 122.820 -0.005 0.000 2.070 162 A HA 0.015 4.364 4.320 0.047 0.000 0.220 162 A C 1.820 179.401 177.584 -0.005 0.000 1.159 162 A CA 1.626 53.659 52.037 -0.007 0.000 0.656 162 A CB -0.167 18.830 19.000 -0.006 0.000 0.800 162 A HN 0.606 nan 8.150 nan 0.000 0.453 163 A N -0.610 122.209 122.820 -0.001 0.000 2.308 163 A HA 0.433 4.782 4.320 0.047 0.000 0.217 163 A C 0.892 178.484 177.584 0.013 0.000 1.216 163 A CA 0.062 52.100 52.037 0.002 0.000 0.864 163 A CB -0.217 18.781 19.000 -0.002 0.000 0.902 163 A HN 0.249 nan 8.150 nan 0.000 0.499 164 S N 3.091 118.799 115.700 0.013 0.000 2.525 164 S HA 0.258 4.757 4.470 0.047 0.000 0.285 164 S C -2.444 172.161 174.600 0.009 0.000 1.283 164 S CA -0.424 57.789 58.200 0.022 0.000 1.072 164 S CB 0.319 63.516 63.200 -0.005 0.000 0.867 164 S HN 0.381 nan 8.310 nan 0.000 0.492 165 P HA 0.150 nan 4.420 nan 0.000 0.268 165 P C 0.516 177.791 177.300 -0.043 0.000 1.541 165 P CA -0.201 62.907 63.100 0.013 0.000 1.093 165 P CB 0.194 31.936 31.700 0.070 0.000 1.551 166 L N 2.412 123.611 121.223 -0.039 0.000 2.189 166 L HA -0.200 4.168 4.340 0.047 0.000 0.214 166 L C 2.422 179.261 176.870 -0.051 0.000 1.097 166 L CA 1.515 56.323 54.840 -0.053 0.000 0.764 166 L CB -0.783 41.251 42.059 -0.042 0.000 0.900 166 L HN 0.362 nan 8.230 nan 0.000 0.436 167 E N 0.764 120.943 120.200 -0.034 0.000 2.482 167 E HA -0.166 4.212 4.350 0.047 0.000 0.196 167 E C 1.373 177.944 176.600 -0.049 0.000 1.047 167 E CA 0.910 57.297 56.400 -0.022 0.000 0.869 167 E CB 0.199 29.897 29.700 -0.002 0.000 0.836 167 E HN 0.527 nan 8.360 nan 0.000 0.520 168 K N 0.253 120.591 120.400 -0.103 0.000 2.353 168 K HA 0.065 4.414 4.320 0.047 0.000 0.206 168 K C 2.137 178.560 176.600 -0.295 0.000 1.191 168 K CA 0.798 56.979 56.287 -0.176 0.000 0.897 168 K CB 0.279 32.665 32.500 -0.190 0.000 1.283 168 K HN 0.050 nan 8.250 nan 0.000 0.477 169 V N 1.013 120.702 119.914 -0.375 0.000 3.026 169 V HA -0.239 3.910 4.120 0.047 0.000 0.265 169 V C 2.315 178.298 176.094 -0.185 0.000 1.121 169 V CA 1.521 63.599 62.300 -0.370 0.000 1.142 169 V CB -1.857 29.778 31.823 -0.313 0.000 0.730 169 V HN 0.473 nan 8.190 nan 0.000 0.503 170 C N -0.194 119.030 119.300 -0.128 0.000 2.422 170 C HA -0.018 4.470 4.460 0.047 0.000 0.279 170 C C 2.454 177.410 174.990 -0.055 0.000 1.305 170 C CA 0.540 59.515 59.018 -0.072 0.000 1.757 170 C CB -1.847 25.868 27.740 -0.041 0.000 1.962 170 C HN 0.567 nan 8.230 nan 0.000 0.499 171 L N 0.761 121.946 121.223 -0.062 0.000 2.265 171 L HA -0.046 4.322 4.340 0.047 0.000 0.215 171 L C 2.632 179.522 176.870 0.034 0.000 1.117 171 L CA 1.332 56.166 54.840 -0.011 0.000 0.782 171 L CB -0.589 41.468 42.059 -0.004 0.000 0.914 171 L HN 0.349 nan 8.230 nan 0.000 0.441 172 I N 0.038 120.609 120.570 0.001 0.000 3.001 172 I HA -0.126 4.072 4.170 0.047 0.000 0.268 172 I C 2.396 178.522 176.117 0.016 0.000 1.267 172 I CA 0.862 62.188 61.300 0.044 0.000 1.472 172 I CB -0.527 37.477 38.000 0.008 0.000 1.089 172 I HN 0.242 nan 8.210 nan 0.000 0.468 173 G N -0.618 108.185 108.800 0.005 0.000 2.484 173 G HA2 -0.176 3.812 3.960 0.047 0.000 0.218 173 G HA3 -0.176 3.812 3.960 0.047 0.000 0.218 173 G C 1.335 176.269 174.900 0.055 0.000 1.130 173 G CA 0.957 46.066 45.100 0.015 0.000 0.784 173 G HN 0.511 nan 8.290 nan 0.000 0.543 174 C N -2.382 116.956 119.300 0.064 0.000 3.246 174 C HA 0.438 4.926 4.460 0.047 0.000 0.356 174 C C 2.848 177.893 174.990 0.091 0.000 2.005 174 C CA 1.567 60.650 59.018 0.108 0.000 1.822 174 C CB -0.508 27.341 27.740 0.183 0.000 2.052 174 C HN 0.381 nan 8.230 nan 0.000 0.597 175 G N 0.847 109.694 108.800 0.078 0.000 2.628 175 G HA2 -0.250 3.738 3.960 0.047 0.000 0.217 175 G HA3 -0.250 3.738 3.960 0.047 0.000 0.217 175 G C 1.374 176.327 174.900 0.087 0.000 1.240 175 G CA 1.606 46.754 45.100 0.080 0.000 0.792 175 G HN 0.664 nan 8.290 nan 0.000 0.593 176 F N 1.823 121.752 119.950 -0.034 0.000 2.051 176 F HA -0.125 4.415 4.527 0.021 0.000 0.296 176 F C 3.091 178.871 175.800 -0.034 0.000 1.122 176 F CA 2.153 60.106 58.000 -0.078 0.000 1.201 176 F CB -0.268 38.615 39.000 -0.195 0.000 0.978 176 F HN 0.183 nan 8.300 nan 0.000 0.472 177 S N -0.027 115.556 115.700 -0.195 0.000 2.372 177 S HA -0.261 4.237 4.470 0.047 0.000 0.227 177 S C 1.888 176.523 174.600 0.058 0.000 1.044 177 S CA 2.011 60.126 58.200 -0.142 0.000 1.050 177 S CB -0.960 62.217 63.200 -0.038 0.000 0.901 177 S HN 0.524 nan 8.310 nan 0.000 0.447 178 T N 1.545 116.122 114.554 0.038 0.000 2.652 178 T HA -0.082 4.297 4.350 0.047 0.000 0.267 178 T C 2.081 176.763 174.700 -0.029 0.000 1.039 178 T CA 1.487 63.612 62.100 0.041 0.000 1.153 178 T CB -1.015 67.883 68.868 0.051 0.000 0.863 178 T HN 0.565 nan 8.240 nan 0.000 0.428 179 G N -0.439 108.313 108.800 -0.081 0.000 2.421 179 G HA2 -0.218 3.771 3.960 0.047 0.000 0.216 179 G HA3 -0.218 3.771 3.960 0.047 0.000 0.216 179 G C 1.407 176.184 174.900 -0.204 0.000 1.171 179 G CA 0.705 45.730 45.100 -0.124 0.000 0.775 179 G HN 0.529 nan 8.290 nan 0.000 0.543 180 Y N 1.730 121.742 120.300 -0.479 0.000 2.145 180 Y HA -0.039 4.532 4.550 0.035 0.000 0.286 180 Y C 2.882 178.623 175.900 -0.264 0.000 1.145 180 Y CA 1.788 59.592 58.100 -0.494 0.000 1.148 180 Y CB -0.430 37.401 38.460 -1.048 0.000 0.981 180 Y HN 0.155 nan 8.280 nan 0.000 0.507 181 G N -1.056 107.758 108.800 0.024 0.000 2.440 181 G HA2 -0.284 3.705 3.960 0.047 0.000 0.218 181 G HA3 -0.284 3.705 3.960 0.047 0.000 0.218 181 G C 1.810 176.551 174.900 -0.265 0.000 1.154 181 G CA 1.170 46.138 45.100 -0.220 0.000 0.767 181 G HN 0.452 nan 8.290 nan 0.000 0.552 182 S N 1.123 116.726 115.700 -0.161 0.000 2.374 182 S HA -0.100 4.398 4.470 0.047 0.000 0.227 182 S C 2.730 177.325 174.600 -0.007 0.000 1.037 182 S CA 1.417 59.586 58.200 -0.052 0.000 1.024 182 S CB -0.385 62.828 63.200 0.021 0.000 0.861 182 S HN 0.626 nan 8.310 nan 0.000 0.456 183 A N 0.879 123.563 122.820 -0.227 0.000 1.872 183 A HA 0.061 4.410 4.320 0.047 0.000 0.214 183 A C 2.356 179.785 177.584 -0.258 0.000 1.187 183 A CA 1.273 53.147 52.037 -0.272 0.000 0.614 183 A CB -0.715 17.969 19.000 -0.526 0.000 0.826 183 A HN 0.335 nan 8.150 nan 0.000 0.442 184 V N 0.898 120.607 119.914 -0.343 0.000 2.256 184 V HA -0.174 3.975 4.120 0.047 0.000 0.240 184 V C 2.251 178.224 176.094 -0.201 0.000 1.036 184 V CA 2.038 64.169 62.300 -0.282 0.000 1.008 184 V CB -0.971 30.676 31.823 -0.292 0.000 0.648 184 V HN 0.536 nan 8.190 nan 0.000 0.453 185 N N 0.396 118.951 118.700 -0.242 0.000 2.132 185 N HA -0.069 4.700 4.740 0.047 0.000 0.187 185 N C 1.752 177.170 175.510 -0.152 0.000 1.038 185 N CA 1.485 54.401 53.050 -0.223 0.000 0.846 185 N CB -0.808 37.451 38.487 -0.381 0.000 1.012 185 N HN 0.323 nan 8.380 nan 0.000 0.429 186 V N 1.823 121.652 119.914 -0.142 0.000 2.216 186 V HA -0.150 3.999 4.120 0.047 0.000 0.242 186 V C 2.516 178.600 176.094 -0.016 0.000 1.042 186 V CA 2.119 64.381 62.300 -0.065 0.000 0.991 186 V CB -1.320 30.482 31.823 -0.035 0.000 0.633 186 V HN 0.319 nan 8.190 nan 0.000 0.449 187 A N -1.067 121.767 122.820 0.024 0.000 1.902 187 A HA -0.198 4.151 4.320 0.047 0.000 0.217 187 A C 1.536 179.058 177.584 -0.105 0.000 1.181 187 A CA 1.779 53.827 52.037 0.019 0.000 0.623 187 A CB -0.453 18.578 19.000 0.051 0.000 0.818 187 A HN 0.631 nan 8.150 nan 0.000 0.443 188 K N -1.650 118.641 120.400 -0.182 0.000 3.241 188 K HA -0.093 4.255 4.320 0.047 0.000 0.270 188 K C -0.501 175.861 176.600 -0.397 0.000 1.118 188 K CA 0.525 56.697 56.287 -0.192 0.000 0.792 188 K CB -2.317 30.148 32.500 -0.060 0.000 1.283 188 K HN 0.258 nan 8.250 nan 0.000 0.480 189 V N 1.818 121.366 119.914 -0.610 0.000 2.625 189 V HA -0.070 4.079 4.120 0.047 0.000 0.305 189 V C 1.243 177.141 176.094 -0.327 0.000 1.055 189 V CA 1.079 62.895 62.300 -0.807 0.000 1.209 189 V CB 0.465 32.013 31.823 -0.457 0.000 0.877 189 V HN 0.540 nan 8.190 nan 0.000 0.489 190 T N 4.612 119.084 114.554 -0.136 0.000 2.907 190 T HA 0.526 4.905 4.350 0.047 0.000 0.284 190 T C -2.631 172.097 174.700 0.046 0.000 1.004 190 T CA -2.335 59.785 62.100 0.035 0.000 1.063 190 T CB 1.684 70.648 68.868 0.160 0.000 0.992 190 T HN 0.421 nan 8.240 nan 0.000 0.483 191 P HA 0.312 nan 4.420 nan 0.000 0.268 191 P C 1.107 178.436 177.300 0.049 0.000 1.205 191 P CA 0.947 64.065 63.100 0.031 0.000 0.771 191 P CB 0.306 32.020 31.700 0.023 0.000 0.858 192 G N 1.502 110.330 108.800 0.046 0.000 2.162 192 G HA2 -0.235 3.754 3.960 0.047 0.000 0.260 192 G HA3 -0.235 3.754 3.960 0.047 0.000 0.260 192 G C 0.366 175.306 174.900 0.067 0.000 0.976 192 G CA 0.358 45.486 45.100 0.047 0.000 0.655 192 G HN 0.760 nan 8.290 nan 0.000 0.533 193 S N -0.776 114.987 115.700 0.105 0.000 2.652 193 S HA 0.732 5.230 4.470 0.047 0.000 0.270 193 S C 0.015 174.703 174.600 0.147 0.000 1.243 193 S CA 0.300 58.596 58.200 0.160 0.000 0.999 193 S CB 2.010 65.409 63.200 0.331 0.000 0.973 193 S HN 0.537 nan 8.310 nan 0.000 0.544 194 T N 1.537 116.182 114.554 0.151 0.000 2.772 194 T HA 0.536 4.915 4.350 0.047 0.000 0.288 194 T C -0.359 174.454 174.700 0.189 0.000 0.994 194 T CA -0.492 61.683 62.100 0.125 0.000 0.951 194 T CB -0.155 68.754 68.868 0.068 0.000 0.933 194 T HN 0.776 nan 8.240 nan 0.000 0.447 195 C N 2.353 121.775 119.300 0.204 0.000 2.486 195 C HA 0.996 5.484 4.460 0.047 0.000 0.348 195 C C 0.391 175.506 174.990 0.208 0.000 1.203 195 C CA -0.887 58.305 59.018 0.291 0.000 1.911 195 C CB 0.911 28.883 27.740 0.387 0.000 2.340 195 C HN 0.989 nan 8.230 nan 0.000 0.511 196 A N 0.708 123.695 122.820 0.280 0.000 2.408 196 A HA 0.726 5.074 4.320 0.047 0.000 0.295 196 A C -1.350 176.443 177.584 0.349 0.000 1.040 196 A CA -0.242 51.907 52.037 0.187 0.000 0.707 196 A CB 0.920 20.012 19.000 0.153 0.000 1.235 196 A HN 0.741 nan 8.150 nan 0.000 0.418 197 V N 2.953 122.980 119.914 0.189 0.000 2.350 197 V HA 0.395 4.544 4.120 0.047 0.000 0.285 197 V C -0.897 175.299 176.094 0.170 0.000 1.014 197 V CA -0.225 62.234 62.300 0.266 0.000 0.831 197 V CB 0.664 32.551 31.823 0.106 0.000 1.000 197 V HN 0.729 nan 8.190 nan 0.000 0.433 198 F N 2.962 123.000 119.950 0.146 0.000 2.411 198 F HA 0.689 5.239 4.527 0.038 0.000 0.355 198 F C 0.974 176.846 175.800 0.121 0.000 1.117 198 F CA 0.128 58.200 58.000 0.121 0.000 1.139 198 F CB 1.625 40.692 39.000 0.112 0.000 1.120 198 F HN 0.747 nan 8.300 nan 0.000 0.493 199 G N 4.297 113.249 108.800 0.255 0.000 3.445 199 G HA2 -0.129 3.859 3.960 0.047 0.000 0.686 199 G HA3 -0.129 3.859 3.960 0.047 0.000 0.686 199 G C -0.837 174.154 174.900 0.152 0.000 1.113 199 G CA -1.097 44.122 45.100 0.199 0.000 0.974 199 G HN 0.707 nan 8.290 nan 0.000 0.492 200 L N 2.599 123.907 121.223 0.143 0.000 3.073 200 L HA 0.438 4.807 4.340 0.047 0.000 0.242 200 L C 1.591 178.523 176.870 0.104 0.000 1.317 200 L CA 0.062 54.977 54.840 0.126 0.000 1.081 200 L CB 0.068 42.225 42.059 0.162 0.000 1.456 200 L HN 0.708 nan 8.230 nan 0.000 0.525 201 G N -0.536 108.322 108.800 0.096 0.000 2.535 201 G HA2 0.331 4.320 3.960 0.047 0.000 0.282 201 G HA3 0.331 4.320 3.960 0.047 0.000 0.282 201 G C 1.045 175.988 174.900 0.070 0.000 1.350 201 G CA 0.178 45.323 45.100 0.075 0.000 1.039 201 G HN 0.257 nan 8.290 nan 0.000 0.509 202 G N -1.450 107.385 108.800 0.058 0.000 2.450 202 G HA2 -0.135 3.854 3.960 0.047 0.000 0.220 202 G HA3 -0.135 3.854 3.960 0.047 0.000 0.220 202 G C 1.558 176.503 174.900 0.074 0.000 1.130 202 G CA 1.432 46.571 45.100 0.066 0.000 0.760 202 G HN 0.411 nan 8.290 nan 0.000 0.557 203 V N 1.213 121.165 119.914 0.063 0.000 2.407 203 V HA 0.028 4.176 4.120 0.047 0.000 0.245 203 V C 3.092 179.209 176.094 0.038 0.000 1.041 203 V CA 1.781 64.112 62.300 0.053 0.000 1.040 203 V CB -0.889 30.970 31.823 0.059 0.000 0.671 203 V HN 0.410 nan 8.190 nan 0.000 0.455 204 G N -0.040 108.795 108.800 0.057 0.000 2.402 204 G HA2 -0.179 3.809 3.960 0.047 0.000 0.216 204 G HA3 -0.179 3.809 3.960 0.047 0.000 0.216 204 G C 1.599 176.514 174.900 0.025 0.000 1.162 204 G CA 0.741 45.872 45.100 0.051 0.000 0.777 204 G HN 0.442 nan 8.290 nan 0.000 0.539 205 L N 0.766 122.022 121.223 0.054 0.000 2.131 205 L HA -0.079 4.289 4.340 0.047 0.000 0.210 205 L C 3.110 180.020 176.870 0.067 0.000 1.092 205 L CA 1.022 55.899 54.840 0.062 0.000 0.759 205 L CB -0.246 41.864 42.059 0.085 0.000 0.903 205 L HN 0.181 nan 8.230 nan 0.000 0.435 206 S N -0.381 115.363 115.700 0.073 0.000 2.402 206 S HA -0.089 4.409 4.470 0.047 0.000 0.229 206 S C 2.172 176.753 174.600 -0.031 0.000 1.021 206 S CA 0.997 59.254 58.200 0.096 0.000 0.974 206 S CB -0.094 63.146 63.200 0.067 0.000 0.800 206 S HN 0.496 nan 8.310 nan 0.000 0.484 207 A N 1.704 124.452 122.820 -0.119 0.000 1.877 207 A HA -0.044 4.304 4.320 0.047 0.000 0.216 207 A C 2.015 179.420 177.584 -0.299 0.000 1.186 207 A CA 1.148 53.003 52.037 -0.302 0.000 0.620 207 A CB -0.724 18.053 19.000 -0.372 0.000 0.822 207 A HN 0.477 nan 8.150 nan 0.000 0.443 208 I N -0.655 119.820 120.570 -0.157 0.000 2.151 208 I HA -0.360 3.839 4.170 0.047 0.000 0.243 208 I C 2.765 178.848 176.117 -0.057 0.000 1.080 208 I CA 1.815 63.055 61.300 -0.101 0.000 1.339 208 I CB -0.387 37.597 38.000 -0.027 0.000 1.039 208 I HN 0.378 nan 8.210 nan 0.000 0.409 209 M N 0.192 119.808 119.600 0.026 0.000 2.106 209 M HA -0.187 4.321 4.480 0.047 0.000 0.259 209 M C 2.380 178.711 176.300 0.052 0.000 1.068 209 M CA 2.182 57.562 55.300 0.133 0.000 1.100 209 M CB -0.951 31.842 32.600 0.322 0.000 1.351 209 M HN 0.406 nan 8.290 nan 0.000 0.404 210 G N -0.584 108.122 108.800 -0.157 0.000 2.418 210 G HA2 -0.205 3.783 3.960 0.047 0.000 0.217 210 G HA3 -0.205 3.783 3.960 0.047 0.000 0.217 210 G C 1.490 176.162 174.900 -0.380 0.000 1.158 210 G CA 1.030 45.784 45.100 -0.578 0.000 0.771 210 G HN 0.480 nan 8.290 nan 0.000 0.545 211 C N -0.010 119.122 119.300 -0.280 0.000 2.425 211 C HA 0.068 4.556 4.460 0.047 0.000 0.277 211 C C 2.709 177.642 174.990 -0.095 0.000 1.280 211 C CA 1.118 60.026 59.018 -0.183 0.000 1.744 211 C CB -0.544 27.112 27.740 -0.140 0.000 1.989 211 C HN 0.541 nan 8.230 nan 0.000 0.491 212 K N 1.167 121.534 120.400 -0.055 0.000 2.057 212 K HA -0.097 4.251 4.320 0.047 0.000 0.206 212 K C 2.162 178.765 176.600 0.006 0.000 1.050 212 K CA 1.495 57.780 56.287 -0.003 0.000 0.935 212 K CB -0.295 32.224 32.500 0.031 0.000 0.715 212 K HN 0.394 nan 8.250 nan 0.000 0.439 213 A N 1.046 123.870 122.820 0.007 0.000 1.933 213 A HA -0.093 4.256 4.320 0.047 0.000 0.218 213 A C 2.232 179.805 177.584 -0.018 0.000 1.175 213 A CA 1.833 53.896 52.037 0.042 0.000 0.628 213 A CB -0.640 18.424 19.000 0.106 0.000 0.814 213 A HN 0.471 nan 8.150 nan 0.000 0.444 214 A N -1.940 120.822 122.820 -0.097 0.000 2.119 214 A HA 0.375 4.723 4.320 0.047 0.000 0.217 214 A C 1.792 179.347 177.584 -0.049 0.000 1.153 214 A CA 1.412 53.390 52.037 -0.099 0.000 0.692 214 A CB -0.808 18.087 19.000 -0.175 0.000 0.799 214 A HN 1.952 nan 8.150 nan 0.000 0.458 215 G N -2.135 106.650 108.800 -0.025 0.000 2.141 215 G HA2 0.188 4.176 3.960 0.047 0.000 0.195 215 G HA3 0.188 4.176 3.960 0.047 0.000 0.195 215 G C 0.286 175.192 174.900 0.009 0.000 1.012 215 G CA 0.140 45.240 45.100 -0.000 0.000 0.696 215 G HN 1.495 nan 8.290 nan 0.000 0.508 216 A N -0.215 122.609 122.820 0.006 0.000 2.462 216 A HA 0.796 5.144 4.320 0.047 0.000 0.243 216 A C 1.598 179.203 177.584 0.035 0.000 1.076 216 A CA 1.039 53.097 52.037 0.035 0.000 0.773 216 A CB 0.597 19.622 19.000 0.042 0.000 1.010 216 A HN 1.771 nan 8.150 nan 0.000 0.493 217 A N 2.885 125.732 122.820 0.046 0.000 1.878 217 A HA 0.158 4.506 4.320 0.047 0.000 0.213 217 A C 1.286 178.889 177.584 0.031 0.000 1.192 217 A CA 0.736 52.794 52.037 0.034 0.000 0.619 217 A CB 0.001 19.022 19.000 0.034 0.000 0.837 217 A HN 0.774 nan 8.150 nan 0.000 0.446 218 R N -0.559 119.965 120.500 0.040 0.000 2.445 218 R HA 0.665 5.033 4.340 0.047 0.000 0.308 218 R C -1.590 174.735 176.300 0.041 0.000 0.961 218 R CA -0.236 55.883 56.100 0.031 0.000 0.862 218 R CB 1.498 31.815 30.300 0.029 0.000 1.144 218 R HN 0.297 nan 8.270 nan 0.000 0.447 219 I N 5.113 125.696 120.570 0.020 0.000 2.521 219 I HA 0.300 4.499 4.170 0.047 0.000 0.277 219 I C -0.406 175.702 176.117 -0.015 0.000 1.054 219 I CA -0.467 60.846 61.300 0.021 0.000 1.117 219 I CB 1.435 39.441 38.000 0.009 0.000 1.217 219 I HN 0.446 nan 8.210 nan 0.000 0.469 220 I N 5.306 125.865 120.570 -0.020 0.000 2.322 220 I HA 0.407 4.606 4.170 0.047 0.000 0.292 220 I C 0.781 176.824 176.117 -0.124 0.000 1.060 220 I CA -0.182 61.068 61.300 -0.084 0.000 1.309 220 I CB 1.077 39.022 38.000 -0.092 0.000 1.415 220 I HN 0.560 nan 8.210 nan 0.000 0.492 221 A N 7.104 129.824 122.820 -0.166 0.000 2.289 221 A HA 0.669 5.018 4.320 0.047 0.000 0.298 221 A C -0.288 177.150 177.584 -0.243 0.000 1.208 221 A CA -0.386 51.551 52.037 -0.168 0.000 0.845 221 A CB 0.627 19.544 19.000 -0.138 0.000 1.125 221 A HN 0.498 nan 8.150 nan 0.000 0.517 222 V N 3.318 123.101 119.914 -0.217 0.000 2.495 222 V HA 0.648 4.796 4.120 0.047 0.000 0.298 222 V C -0.536 175.585 176.094 0.046 0.000 1.031 222 V CA -0.491 61.685 62.300 -0.207 0.000 0.871 222 V CB 1.664 33.104 31.823 -0.639 0.000 0.988 222 V HN 0.997 nan 8.190 nan 0.000 0.432 223 D N 1.795 122.331 120.400 0.227 0.000 2.685 223 D HA 0.297 4.965 4.640 0.047 0.000 0.236 223 D C 0.447 176.887 176.300 0.234 0.000 1.233 223 D CA -0.472 53.685 54.000 0.262 0.000 0.760 223 D CB 2.167 43.154 40.800 0.312 0.000 1.410 223 D HN 0.461 nan 8.370 nan 0.000 0.439 224 I N -0.537 120.116 120.570 0.138 0.000 2.876 224 I HA 0.194 4.392 4.170 0.047 0.000 0.264 224 I C 0.690 176.797 176.117 -0.017 0.000 1.204 224 I CA 0.164 61.514 61.300 0.083 0.000 1.485 224 I CB -0.040 38.010 38.000 0.082 0.000 1.103 224 I HN -0.004 nan 8.210 nan 0.000 0.446 225 N N 3.234 121.904 118.700 -0.051 0.000 2.469 225 N HA 0.072 4.840 4.740 0.047 0.000 0.239 225 N C 0.918 176.184 175.510 -0.407 0.000 1.053 225 N CA -0.251 52.714 53.050 -0.141 0.000 0.937 225 N CB 0.818 39.273 38.487 -0.053 0.000 1.163 225 N HN 0.415 nan 8.380 nan 0.000 0.509 226 K N 1.507 121.548 120.400 -0.598 0.000 2.442 226 K HA -0.044 4.305 4.320 0.047 0.000 0.198 226 K C -0.181 176.023 176.600 -0.660 0.000 1.042 226 K CA 0.848 56.438 56.287 -1.161 0.000 0.958 226 K CB 0.300 32.365 32.500 -0.725 0.000 0.766 226 K HN 0.226 nan 8.250 nan 0.000 0.474 227 D N 1.324 121.537 120.400 -0.313 0.000 2.348 227 D HA -0.046 4.622 4.640 0.047 0.000 0.216 227 D C 1.310 177.577 176.300 -0.054 0.000 0.970 227 D CA 0.648 54.570 54.000 -0.131 0.000 0.889 227 D CB 0.220 40.980 40.800 -0.067 0.000 0.912 227 D HN 0.173 nan 8.370 nan 0.000 0.524 228 K N 0.010 120.370 120.400 -0.067 0.000 2.243 228 K HA 0.028 4.377 4.320 0.047 0.000 0.201 228 K C 1.728 178.476 176.600 0.247 0.000 1.051 228 K CA 0.026 56.365 56.287 0.087 0.000 0.970 228 K CB -0.255 32.312 32.500 0.112 0.000 0.755 228 K HN 0.129 nan 8.250 nan 0.000 0.465 229 F N 1.773 121.741 119.950 0.030 0.000 2.147 229 F HA -0.213 4.338 4.527 0.040 0.000 0.301 229 F C 2.400 178.215 175.800 0.025 0.000 1.084 229 F CA 0.829 58.844 58.000 0.026 0.000 1.268 229 F CB -1.450 37.564 39.000 0.024 0.000 1.009 229 F HN 0.004 nan 8.300 nan 0.000 0.486 230 A N -0.210 122.740 122.820 0.216 0.000 1.858 230 A HA -0.231 4.118 4.320 0.047 0.000 0.216 230 A C 2.294 179.938 177.584 0.100 0.000 1.190 230 A CA 1.949 54.062 52.037 0.126 0.000 0.617 230 A CB -0.686 18.367 19.000 0.088 0.000 0.827 230 A HN 0.244 nan 8.150 nan 0.000 0.443 231 K N -0.266 120.195 120.400 0.102 0.000 2.057 231 K HA 0.030 4.378 4.320 0.047 0.000 0.207 231 K C 2.197 178.848 176.600 0.085 0.000 1.049 231 K CA 1.249 57.587 56.287 0.085 0.000 0.931 231 K CB -0.432 32.117 32.500 0.083 0.000 0.714 231 K HN 0.422 nan 8.250 nan 0.000 0.440 232 A N 1.435 124.318 122.820 0.105 0.000 1.873 232 A HA -0.251 4.098 4.320 0.047 0.000 0.218 232 A C 1.888 179.498 177.584 0.043 0.000 1.193 232 A CA 1.827 53.909 52.037 0.075 0.000 0.629 232 A CB -0.435 18.613 19.000 0.080 0.000 0.826 232 A HN 0.128 nan 8.150 nan 0.000 0.447 233 K N -0.557 119.868 120.400 0.042 0.000 2.057 233 K HA -0.181 4.168 4.320 0.047 0.000 0.207 233 K C 2.020 178.640 176.600 0.034 0.000 1.049 233 K CA 1.486 57.787 56.287 0.024 0.000 0.931 233 K CB -0.366 32.151 32.500 0.029 0.000 0.714 233 K HN 0.776 nan 8.250 nan 0.000 0.440 234 E N 0.936 121.163 120.200 0.046 0.000 2.118 234 E HA -0.152 4.226 4.350 0.047 0.000 0.195 234 E C 1.836 178.466 176.600 0.049 0.000 0.992 234 E CA 0.788 57.215 56.400 0.045 0.000 0.804 234 E CB 0.055 29.784 29.700 0.049 0.000 0.741 234 E HN 0.225 nan 8.360 nan 0.000 0.458 235 L N -1.244 120.012 121.223 0.055 0.000 2.554 235 L HA 0.131 4.500 4.340 0.047 0.000 0.226 235 L C 1.650 178.553 176.870 0.054 0.000 1.137 235 L CA 0.694 55.574 54.840 0.065 0.000 0.863 235 L CB 0.347 42.453 42.059 0.078 0.000 0.985 235 L HN 0.447 nan 8.230 nan 0.000 0.451 236 G N -0.989 107.832 108.800 0.036 0.000 2.813 236 G HA2 -0.117 3.871 3.960 0.047 0.000 0.194 236 G HA3 -0.117 3.871 3.960 0.047 0.000 0.194 236 G C 0.396 175.301 174.900 0.008 0.000 1.010 236 G CA -0.201 44.913 45.100 0.025 0.000 0.771 236 G HN 0.300 nan 8.290 nan 0.000 0.485 237 A N 1.281 124.100 122.820 -0.002 0.000 2.546 237 A HA 0.521 4.869 4.320 0.047 0.000 0.243 237 A C 1.694 179.262 177.584 -0.027 0.000 1.063 237 A CA 1.733 53.755 52.037 -0.024 0.000 0.757 237 A CB 0.223 19.194 19.000 -0.050 0.000 0.991 237 A HN 1.321 nan 8.150 nan 0.000 0.503 238 T N -0.486 114.050 114.554 -0.029 0.000 3.054 238 T HA 0.179 4.558 4.350 0.047 0.000 0.259 238 T C 0.368 175.041 174.700 -0.045 0.000 1.092 238 T CA 0.931 63.016 62.100 -0.025 0.000 1.121 238 T CB -0.330 68.531 68.868 -0.012 0.000 0.912 238 T HN 0.869 nan 8.240 nan 0.000 0.489 239 E N -0.709 119.444 120.200 -0.078 0.000 2.375 239 E HA 0.543 4.922 4.350 0.047 0.000 0.280 239 E C -1.857 174.614 176.600 -0.216 0.000 0.972 239 E CA -1.215 55.116 56.400 -0.116 0.000 0.782 239 E CB 1.179 30.831 29.700 -0.079 0.000 1.229 239 E HN 0.127 nan 8.360 nan 0.000 0.439 240 C N 2.148 121.240 119.300 -0.345 0.000 2.498 240 C HA 0.777 5.265 4.460 0.047 0.000 0.316 240 C C -0.171 174.450 174.990 -0.615 0.000 1.209 240 C CA -0.560 58.034 59.018 -0.707 0.000 1.518 240 C CB 0.144 27.093 27.740 -1.319 0.000 2.147 240 C HN 0.748 nan 8.230 nan 0.000 0.483 241 I N 0.796 121.095 120.570 -0.452 0.000 2.769 241 I HA 0.645 4.843 4.170 0.047 0.000 0.298 241 I C -1.158 175.080 176.117 0.202 0.000 1.128 241 I CA -0.362 60.915 61.300 -0.038 0.000 1.031 241 I CB 1.942 39.961 38.000 0.032 0.000 1.235 241 I HN 0.500 nan 8.210 nan 0.000 0.423 242 N N 5.198 124.148 118.700 0.417 0.000 2.417 242 N HA 0.493 5.262 4.740 0.047 0.000 0.274 242 N C -2.223 173.503 175.510 0.360 0.000 0.987 242 N CA -2.439 50.846 53.050 0.390 0.000 0.912 242 N CB 2.226 40.912 38.487 0.331 0.000 1.177 242 N HN 0.367 nan 8.380 nan 0.000 0.490 243 P HA -0.140 nan 4.420 nan 0.000 0.216 243 P C 0.653 178.109 177.300 0.260 0.000 1.150 243 P CA 1.520 64.757 63.100 0.227 0.000 0.843 243 P CB 0.341 32.138 31.700 0.161 0.000 0.787 244 Q N -0.969 118.945 119.800 0.190 0.000 2.364 244 Q HA -0.118 4.250 4.340 0.047 0.000 0.207 244 Q C 0.793 176.851 176.000 0.097 0.000 0.970 244 Q CA 0.838 56.718 55.803 0.127 0.000 0.888 244 Q CB -0.405 28.383 28.738 0.083 0.000 0.951 244 Q HN 0.380 nan 8.270 nan 0.000 0.469 245 D N -0.712 119.746 120.400 0.096 0.000 2.340 245 D HA 0.018 4.687 4.640 0.047 0.000 0.220 245 D C -0.428 175.689 176.300 -0.306 0.000 1.039 245 D CA 0.522 54.450 54.000 -0.121 0.000 0.866 245 D CB 0.210 40.864 40.800 -0.245 0.000 0.913 245 D HN 0.172 nan 8.370 nan 0.000 0.523 246 Y N -0.060 120.262 120.300 0.036 0.000 2.562 246 Y HA 0.317 4.895 4.550 0.046 0.000 0.343 246 Y C 1.543 177.458 175.900 0.026 0.000 1.025 246 Y CA -0.920 57.198 58.100 0.029 0.000 1.082 246 Y CB 1.773 40.250 38.460 0.029 0.000 1.264 246 Y HN -0.445 nan 8.280 nan 0.000 0.478 247 K N 0.592 121.103 120.400 0.184 0.000 2.128 247 K HA 0.043 4.392 4.320 0.047 0.000 0.202 247 K C 0.070 176.732 176.600 0.102 0.000 1.050 247 K CA 0.539 56.891 56.287 0.108 0.000 0.966 247 K CB 0.217 32.761 32.500 0.073 0.000 0.759 247 K HN 0.564 nan 8.250 nan 0.000 0.454 248 K N 1.767 122.235 120.400 0.114 0.000 2.090 248 K HA 0.289 4.637 4.320 0.047 0.000 0.250 248 K C -2.773 173.856 176.600 0.048 0.000 1.004 248 K CA -2.028 54.298 56.287 0.065 0.000 0.919 248 K CB 0.193 32.719 32.500 0.045 0.000 1.045 248 K HN -0.305 nan 8.250 nan 0.000 0.471 249 P HA -0.059 nan 4.420 nan 0.000 0.265 249 P C 0.528 177.817 177.300 -0.018 0.000 1.193 249 P CA -0.209 62.900 63.100 0.014 0.000 0.765 249 P CB 0.294 31.997 31.700 0.004 0.000 0.823 250 I N 3.299 123.868 120.570 -0.002 0.000 2.236 250 I HA -0.311 3.887 4.170 0.047 0.000 0.249 250 I C 2.069 178.169 176.117 -0.029 0.000 1.102 250 I CA 1.758 63.031 61.300 -0.045 0.000 1.365 250 I CB -0.571 37.467 38.000 0.063 0.000 1.051 250 I HN 0.442 nan 8.210 nan 0.000 0.420 251 Q N -0.268 119.547 119.800 0.024 0.000 2.167 251 Q HA -0.240 4.129 4.340 0.047 0.000 0.202 251 Q C 1.913 177.890 176.000 -0.039 0.000 0.970 251 Q CA 1.671 57.483 55.803 0.015 0.000 0.855 251 Q CB -0.685 28.049 28.738 -0.006 0.000 0.911 251 Q HN 0.481 nan 8.270 nan 0.000 0.438 252 E N 0.774 120.944 120.200 -0.050 0.000 2.204 252 E HA -0.044 4.335 4.350 0.047 0.000 0.194 252 E C 2.045 178.600 176.600 -0.075 0.000 0.989 252 E CA 0.801 57.169 56.400 -0.055 0.000 0.824 252 E CB 0.030 29.707 29.700 -0.038 0.000 0.756 252 E HN 0.224 nan 8.360 nan 0.000 0.477 253 V N 0.199 120.037 119.914 -0.127 0.000 2.283 253 V HA -0.219 3.929 4.120 0.047 0.000 0.243 253 V C 2.262 178.261 176.094 -0.159 0.000 1.039 253 V CA 1.455 63.630 62.300 -0.208 0.000 1.016 253 V CB -0.428 31.094 31.823 -0.502 0.000 0.650 253 V HN 0.258 nan 8.190 nan 0.000 0.449 254 L N -0.502 120.638 121.223 -0.139 0.000 2.046 254 L HA -0.210 4.159 4.340 0.047 0.000 0.208 254 L C 2.562 179.400 176.870 -0.054 0.000 1.077 254 L CA 1.722 56.508 54.840 -0.090 0.000 0.747 254 L CB -0.560 41.466 42.059 -0.054 0.000 0.896 254 L HN 0.254 nan 8.230 nan 0.000 0.432 255 K N -0.148 120.220 120.400 -0.053 0.000 2.147 255 K HA -0.186 4.162 4.320 0.047 0.000 0.205 255 K C 1.991 178.570 176.600 -0.035 0.000 1.049 255 K CA 1.349 57.607 56.287 -0.049 0.000 0.936 255 K CB 0.008 32.465 32.500 -0.072 0.000 0.722 255 K HN 0.368 nan 8.250 nan 0.000 0.446 256 E N 0.279 120.456 120.200 -0.038 0.000 2.152 256 E HA -0.126 4.252 4.350 0.047 0.000 0.192 256 E C 1.756 178.348 176.600 -0.013 0.000 0.983 256 E CA 1.105 57.492 56.400 -0.022 0.000 0.818 256 E CB 0.054 29.743 29.700 -0.019 0.000 0.758 256 E HN 0.432 nan 8.360 nan 0.000 0.467 257 M N -0.645 118.942 119.600 -0.022 0.000 2.495 257 M HA 0.137 4.646 4.480 0.047 0.000 0.237 257 M C 1.031 177.327 176.300 -0.006 0.000 1.131 257 M CA 0.767 56.060 55.300 -0.012 0.000 1.032 257 M CB 0.132 32.721 32.600 -0.019 0.000 1.513 257 M HN -0.128 nan 8.290 nan 0.000 0.488 258 T N -3.990 110.562 114.554 -0.003 0.000 3.393 258 T HA 0.194 4.572 4.350 0.047 0.000 0.298 258 T C 0.079 174.795 174.700 0.028 0.000 1.004 258 T CA -0.244 61.863 62.100 0.010 0.000 0.956 258 T CB -0.165 68.710 68.868 0.012 0.000 1.182 258 T HN 0.382 nan 8.240 nan 0.000 0.497 259 D N 0.936 121.351 120.400 0.024 0.000 2.708 259 D HA -0.132 4.537 4.640 0.047 0.000 0.236 259 D C 1.254 177.606 176.300 0.087 0.000 1.146 259 D CA 2.065 56.090 54.000 0.040 0.000 0.662 259 D CB -1.500 39.319 40.800 0.033 0.000 1.059 259 D HN 1.248 nan 8.370 nan 0.000 0.428 260 G N -1.987 106.840 108.800 0.046 0.000 2.184 260 G HA2 0.331 4.320 3.960 0.047 0.000 0.206 260 G HA3 0.331 4.320 3.960 0.047 0.000 0.206 260 G C 0.909 175.767 174.900 -0.070 0.000 0.995 260 G CA 0.543 45.637 45.100 -0.010 0.000 0.651 260 G HN 1.718 nan 8.290 nan 0.000 0.511 261 G N -1.980 106.839 108.800 0.032 0.000 2.317 261 G HA2 0.545 4.534 3.960 0.047 0.000 0.445 261 G HA3 0.545 4.534 3.960 0.047 0.000 0.445 261 G C -0.149 174.779 174.900 0.046 0.000 1.486 261 G CA 0.264 45.368 45.100 0.007 0.000 0.991 261 G HN 1.835 nan 8.290 nan 0.000 0.660 262 V N -1.235 118.687 119.914 0.012 0.000 3.083 262 V HA 0.629 4.777 4.120 0.047 0.000 0.306 262 V C 0.835 176.894 176.094 -0.058 0.000 1.077 262 V CA 0.466 62.772 62.300 0.010 0.000 1.073 262 V CB 1.595 33.444 31.823 0.043 0.000 1.081 262 V HN 0.671 nan 8.190 nan 0.000 0.474 263 D N 0.359 120.700 120.400 -0.098 0.000 2.183 263 D HA 0.148 4.816 4.640 0.047 0.000 0.205 263 D C -0.071 175.793 176.300 -0.728 0.000 0.962 263 D CA 1.616 55.388 54.000 -0.379 0.000 0.849 263 D CB 0.167 40.779 40.800 -0.315 0.000 0.978 263 D HN 0.568 nan 8.370 nan 0.000 0.488 264 F N 0.414 120.332 119.950 -0.054 0.000 2.562 264 F HA 0.250 4.806 4.527 0.048 0.000 0.319 264 F C -0.118 175.538 175.800 -0.239 0.000 1.154 264 F CA -0.997 56.887 58.000 -0.193 0.000 0.931 264 F CB 1.962 40.874 39.000 -0.146 0.000 1.198 264 F HN -0.337 nan 8.300 nan 0.000 0.444 265 S N 1.932 117.496 115.700 -0.226 0.000 2.532 265 S HA 0.863 5.361 4.470 0.047 0.000 0.301 265 S C -1.245 173.140 174.600 -0.359 0.000 1.083 265 S CA -0.729 57.414 58.200 -0.095 0.000 1.025 265 S CB 1.633 64.842 63.200 0.016 0.000 1.056 265 S HN 0.346 nan 8.310 nan 0.000 0.494 266 F N 0.487 120.572 119.950 0.225 0.000 2.547 266 F HA 0.501 5.061 4.527 0.055 0.000 0.316 266 F C 0.225 176.149 175.800 0.207 0.000 1.121 266 F CA -0.641 57.466 58.000 0.177 0.000 0.911 266 F CB 1.899 40.984 39.000 0.141 0.000 1.179 266 F HN 0.560 nan 8.300 nan 0.000 0.443 267 E N 2.846 123.205 120.200 0.265 0.000 2.092 267 E HA 0.443 4.821 4.350 0.047 0.000 0.271 267 E C -0.966 175.754 176.600 0.200 0.000 0.919 267 E CA -0.207 56.290 56.400 0.163 0.000 0.760 267 E CB 1.788 31.498 29.700 0.016 0.000 1.106 267 E HN 0.517 nan 8.360 nan 0.000 0.408 268 V N 6.510 126.559 119.914 0.225 0.000 2.778 268 V HA 0.230 4.378 4.120 0.047 0.000 0.356 268 V C 0.816 177.013 176.094 0.172 0.000 1.283 268 V CA -0.026 62.381 62.300 0.178 0.000 1.247 268 V CB -0.382 31.535 31.823 0.156 0.000 1.408 268 V HN 0.602 nan 8.190 nan 0.000 0.620 269 I N 0.548 121.223 120.570 0.174 0.000 3.632 269 I HA 0.599 4.797 4.170 0.047 0.000 0.246 269 I C 1.561 177.788 176.117 0.184 0.000 1.125 269 I CA 0.786 62.192 61.300 0.176 0.000 1.519 269 I CB 0.445 38.550 38.000 0.175 0.000 1.555 269 I HN 0.432 nan 8.210 nan 0.000 0.452 270 G N 2.234 111.121 108.800 0.146 0.000 2.338 270 G HA2 -0.077 3.911 3.960 0.047 0.000 0.115 270 G HA3 -0.077 3.911 3.960 0.047 0.000 0.115 270 G C -0.309 174.631 174.900 0.067 0.000 1.053 270 G CA -0.710 44.468 45.100 0.130 0.000 0.733 270 G HN 0.210 nan 8.290 nan 0.000 0.482 271 R N -0.736 119.799 120.500 0.058 0.000 2.807 271 R HA 0.656 5.025 4.340 0.047 0.000 0.276 271 R C 1.372 177.688 176.300 0.026 0.000 0.979 271 R CA -1.032 55.090 56.100 0.036 0.000 0.928 271 R CB 1.395 31.725 30.300 0.050 0.000 1.191 271 R HN 0.055 nan 8.270 nan 0.000 0.471 272 L N 1.068 122.303 121.223 0.020 0.000 2.093 272 L HA -0.184 4.185 4.340 0.047 0.000 0.208 272 L C 1.586 178.464 176.870 0.015 0.000 1.085 272 L CA 1.440 56.295 54.840 0.025 0.000 0.755 272 L CB -0.435 41.638 42.059 0.022 0.000 0.904 272 L HN 0.752 nan 8.230 nan 0.000 0.435 273 D N -0.845 119.561 120.400 0.010 0.000 2.144 273 D HA -0.185 4.484 4.640 0.047 0.000 0.200 273 D C 1.902 178.183 176.300 -0.032 0.000 0.978 273 D CA 1.828 55.828 54.000 0.000 0.000 0.833 273 D CB -0.828 39.983 40.800 0.019 0.000 0.961 273 D HN 0.331 nan 8.370 nan 0.000 0.470 274 T N -2.159 112.373 114.554 -0.036 0.000 2.985 274 T HA 0.057 4.436 4.350 0.047 0.000 0.266 274 T C 2.104 176.632 174.700 -0.286 0.000 1.076 274 T CA 0.511 62.527 62.100 -0.140 0.000 1.135 274 T CB -0.345 68.508 68.868 -0.025 0.000 0.890 274 T HN 0.060 nan 8.240 nan 0.000 0.480 275 M N -0.099 119.431 119.600 -0.117 0.000 2.200 275 M HA 0.181 4.690 4.480 0.047 0.000 0.265 275 M C 2.332 178.590 176.300 -0.070 0.000 1.066 275 M CA 1.236 56.511 55.300 -0.043 0.000 1.127 275 M CB -0.313 32.346 32.600 0.099 0.000 1.379 275 M HN 0.211 nan 8.290 nan 0.000 0.420 276 M N 0.349 119.902 119.600 -0.079 0.000 2.156 276 M HA 0.056 4.565 4.480 0.047 0.000 0.264 276 M C 2.101 178.283 176.300 -0.197 0.000 1.067 276 M CA 1.727 56.950 55.300 -0.128 0.000 1.131 276 M CB -0.600 31.959 32.600 -0.068 0.000 1.368 276 M HN 0.174 nan 8.290 nan 0.000 0.416 277 A N -1.507 121.196 122.820 -0.195 0.000 1.930 277 A HA -0.107 4.241 4.320 0.047 0.000 0.217 277 A C 2.339 179.756 177.584 -0.279 0.000 1.175 277 A CA 1.970 53.901 52.037 -0.177 0.000 0.627 277 A CB -1.200 17.755 19.000 -0.075 0.000 0.815 277 A HN 0.549 nan 8.150 nan 0.000 0.443 278 S N -0.726 114.636 115.700 -0.563 0.000 2.368 278 S HA -0.131 4.368 4.470 0.047 0.000 0.224 278 S C 1.929 176.359 174.600 -0.284 0.000 1.029 278 S CA 1.482 59.342 58.200 -0.567 0.000 0.988 278 S CB -0.431 62.361 63.200 -0.680 0.000 0.838 278 S HN 0.524 nan 8.310 nan 0.000 0.462 279 L N 1.611 122.620 121.223 -0.358 0.000 2.027 279 L HA 0.099 4.467 4.340 0.047 0.000 0.206 279 L C 2.075 178.731 176.870 -0.355 0.000 1.074 279 L CA 1.707 56.251 54.840 -0.494 0.000 0.745 279 L CB -0.674 40.857 42.059 -0.881 0.000 0.898 279 L HN 0.363 nan 8.230 nan 0.000 0.433 280 L N -0.375 120.677 121.223 -0.285 0.000 2.131 280 L HA -0.255 4.114 4.340 0.047 0.000 0.210 280 L C 2.833 179.617 176.870 -0.144 0.000 1.092 280 L CA 1.352 56.070 54.840 -0.203 0.000 0.759 280 L CB -0.846 41.119 42.059 -0.158 0.000 0.903 280 L HN 0.675 nan 8.230 nan 0.000 0.435 281 C N -1.236 118.011 119.300 -0.088 0.000 2.456 281 C HA 0.049 4.538 4.460 0.047 0.000 0.279 281 C C 1.844 176.803 174.990 -0.052 0.000 1.427 281 C CA -1.318 57.685 59.018 -0.025 0.000 1.778 281 C CB -2.066 25.742 27.740 0.113 0.000 1.842 281 C HN 0.639 nan 8.230 nan 0.000 0.531 282 C N 1.106 120.347 119.300 -0.097 0.000 2.539 282 C HA 0.397 4.885 4.460 0.047 0.000 0.392 282 C C 0.768 175.691 174.990 -0.112 0.000 1.269 282 C CA -0.803 58.155 59.018 -0.101 0.000 2.250 282 C CB -0.546 27.106 27.740 -0.146 0.000 2.584 282 C HN 0.677 nan 8.230 nan 0.000 0.589 283 H N 2.437 121.428 119.070 -0.132 0.000 3.070 283 H HA -0.011 4.572 4.556 0.047 0.000 0.313 283 H C 1.524 176.778 175.328 -0.123 0.000 0.997 283 H CA 1.720 57.699 56.048 -0.116 0.000 1.438 283 H CB 0.722 30.418 29.762 -0.111 0.000 1.455 283 H HN 1.001 nan 8.280 nan 0.000 0.575 284 E N 3.667 123.666 120.200 -0.335 0.000 2.171 284 E HA -0.195 4.183 4.350 0.047 0.000 0.197 284 E C 1.313 177.916 176.600 0.004 0.000 0.997 284 E CA 1.372 57.675 56.400 -0.161 0.000 0.810 284 E CB 0.032 29.611 29.700 -0.203 0.000 0.738 284 E HN 0.561 nan 8.360 nan 0.000 0.467 285 A N 0.435 123.403 122.820 0.245 0.000 2.169 285 A HA 0.147 4.496 4.320 0.047 0.000 0.210 285 A C 2.000 179.611 177.584 0.044 0.000 1.168 285 A CA 0.511 52.636 52.037 0.146 0.000 0.813 285 A CB 0.044 19.133 19.000 0.150 0.000 0.861 285 A HN 0.646 nan 8.150 nan 0.000 0.481 286 C N -3.231 116.092 119.300 0.039 0.000 3.935 286 C HA 0.553 5.041 4.460 0.047 0.000 0.301 286 C C 1.110 176.010 174.990 -0.150 0.000 1.874 286 C CA -0.397 58.569 59.018 -0.087 0.000 1.723 286 C CB -0.864 26.783 27.740 -0.156 0.000 3.192 286 C HN 0.514 nan 8.230 nan 0.000 0.577 287 G N 1.264 109.999 108.800 -0.109 0.000 2.483 287 G HA2 0.506 4.494 3.960 0.047 0.000 0.248 287 G HA3 0.506 4.494 3.960 0.047 0.000 0.248 287 G C -0.573 174.193 174.900 -0.223 0.000 1.248 287 G CA 0.377 45.359 45.100 -0.196 0.000 0.838 287 G HN 0.396 nan 8.290 nan 0.000 0.566 288 T N 0.483 114.853 114.554 -0.307 0.000 2.847 288 T HA 0.479 4.857 4.350 0.047 0.000 0.291 288 T C -0.341 174.274 174.700 -0.141 0.000 0.998 288 T CA -0.317 61.674 62.100 -0.181 0.000 0.967 288 T CB 1.453 70.234 68.868 -0.146 0.000 0.954 288 T HN 0.498 nan 8.240 nan 0.000 0.441 289 S N 2.785 118.440 115.700 -0.075 0.000 2.478 289 S HA 0.660 5.158 4.470 0.047 0.000 0.312 289 S C -0.403 174.255 174.600 0.096 0.000 1.094 289 S CA -0.554 57.603 58.200 -0.072 0.000 1.081 289 S CB 0.521 63.627 63.200 -0.157 0.000 1.007 289 S HN 0.478 nan 8.310 nan 0.000 0.475 290 V N 6.669 126.554 119.914 -0.049 0.000 2.398 290 V HA 0.478 4.627 4.120 0.047 0.000 0.286 290 V C -0.069 176.097 176.094 0.119 0.000 1.026 290 V CA -0.670 61.656 62.300 0.043 0.000 0.868 290 V CB 1.405 33.239 31.823 0.019 0.000 0.982 290 V HN 0.814 nan 8.190 nan 0.000 0.443 291 I N 4.861 125.485 120.570 0.090 0.000 2.312 291 I HA 0.227 4.425 4.170 0.047 0.000 0.291 291 I C 0.682 176.833 176.117 0.057 0.000 1.031 291 I CA 0.068 61.410 61.300 0.070 0.000 1.293 291 I CB 1.512 39.491 38.000 -0.036 0.000 1.403 291 I HN 0.441 nan 8.210 nan 0.000 0.484 292 V N 5.149 125.124 119.914 0.102 0.000 3.013 292 V HA 0.172 4.320 4.120 0.047 0.000 0.238 292 V C 1.278 177.421 176.094 0.082 0.000 1.161 292 V CA 0.207 62.562 62.300 0.092 0.000 1.170 292 V CB 0.044 31.946 31.823 0.132 0.000 0.917 292 V HN 0.810 nan 8.190 nan 0.000 0.478 293 G N 1.047 109.909 108.800 0.104 0.000 2.378 293 G HA2 0.395 4.383 3.960 0.047 0.000 0.255 293 G HA3 0.395 4.383 3.960 0.047 0.000 0.255 293 G C -0.462 174.501 174.900 0.105 0.000 1.270 293 G CA 0.007 45.179 45.100 0.120 0.000 0.876 293 G HN 0.116 nan 8.290 nan 0.000 0.521 294 V N 6.236 126.239 119.914 0.148 0.000 2.408 294 V HA 0.215 4.364 4.120 0.047 0.000 0.267 294 V C -1.228 174.931 176.094 0.108 0.000 1.047 294 V CA -1.195 61.184 62.300 0.131 0.000 0.937 294 V CB 1.077 33.011 31.823 0.185 0.000 0.999 294 V HN 0.704 nan 8.190 nan 0.000 0.472 295 P HA 0.296 nan 4.420 nan 0.000 0.274 295 P C -2.654 174.613 177.300 -0.055 0.000 1.256 295 P CA -1.688 61.404 63.100 -0.013 0.000 0.795 295 P CB 0.156 31.852 31.700 -0.007 0.000 1.038 296 P HA 0.095 nan 4.420 nan 0.000 0.268 296 P C -0.257 177.021 177.300 -0.037 0.000 1.204 296 P CA 0.269 63.318 63.100 -0.085 0.000 0.768 296 P CB 0.117 31.773 31.700 -0.074 0.000 0.842 297 D N 1.511 121.898 120.400 -0.022 0.000 2.571 297 D HA -0.018 4.650 4.640 0.047 0.000 0.231 297 D C 0.662 176.958 176.300 -0.007 0.000 1.133 297 D CA 1.385 55.382 54.000 -0.004 0.000 0.862 297 D CB 0.111 40.916 40.800 0.009 0.000 1.179 297 D HN 0.296 nan 8.370 nan 0.000 0.474 298 S N -0.011 115.686 115.700 -0.005 0.000 2.868 298 S HA -0.294 4.204 4.470 0.047 0.000 0.270 298 S C 0.164 174.760 174.600 -0.007 0.000 1.300 298 S CA 0.918 59.114 58.200 -0.006 0.000 1.362 298 S CB -1.041 62.158 63.200 -0.002 0.000 1.685 298 S HN 0.706 nan 8.310 nan 0.000 0.682 299 Q N 1.265 121.059 119.800 -0.009 0.000 2.304 299 Q HA 0.318 4.687 4.340 0.047 0.000 0.260 299 Q C 0.065 176.061 176.000 -0.006 0.000 0.965 299 Q CA 0.312 56.111 55.803 -0.007 0.000 0.898 299 Q CB 0.414 29.147 28.738 -0.008 0.000 1.196 299 Q HN 0.497 nan 8.270 nan 0.000 0.402 300 N N 2.156 120.855 118.700 -0.001 0.000 2.370 300 N HA 0.397 5.165 4.740 0.047 0.000 0.303 300 N C -1.006 174.513 175.510 0.014 0.000 1.103 300 N CA -0.590 52.461 53.050 0.001 0.000 0.848 300 N CB 1.449 39.935 38.487 -0.000 0.000 1.235 300 N HN 0.311 nan 8.380 nan 0.000 0.496 301 L N 0.992 122.231 121.223 0.027 0.000 2.395 301 L HA 0.239 4.607 4.340 0.047 0.000 0.269 301 L C 0.241 177.143 176.870 0.054 0.000 1.133 301 L CA -0.042 54.831 54.840 0.056 0.000 0.812 301 L CB 1.353 43.479 42.059 0.112 0.000 1.125 301 L HN 0.452 nan 8.230 nan 0.000 0.452 302 S N 5.032 120.761 115.700 0.048 0.000 2.520 302 S HA 0.655 5.154 4.470 0.047 0.000 0.324 302 S C -0.573 174.050 174.600 0.038 0.000 1.069 302 S CA -0.815 57.406 58.200 0.035 0.000 1.121 302 S CB 0.464 63.675 63.200 0.018 0.000 0.971 302 S HN 0.491 nan 8.310 nan 0.000 0.463 303 M N 3.866 123.496 119.600 0.051 0.000 2.446 303 M HA 0.630 5.139 4.480 0.047 0.000 0.294 303 M C -0.924 175.388 176.300 0.020 0.000 1.158 303 M CA -0.719 54.602 55.300 0.035 0.000 0.899 303 M CB 1.524 34.171 32.600 0.079 0.000 1.687 303 M HN 0.379 nan 8.290 nan 0.000 0.455 304 N N 2.763 121.455 118.700 -0.014 0.000 2.430 304 N HA 0.412 5.180 4.740 0.047 0.000 0.265 304 N C -2.169 173.331 175.510 -0.017 0.000 1.100 304 N CA -1.970 51.070 53.050 -0.017 0.000 0.961 304 N CB 1.130 39.597 38.487 -0.034 0.000 1.075 304 N HN 0.488 nan 8.380 nan 0.000 0.478 305 P HA -0.118 nan 4.420 nan 0.000 0.221 305 P C 1.273 178.565 177.300 -0.013 0.000 1.145 305 P CA 0.813 63.919 63.100 0.009 0.000 0.795 305 P CB 0.157 31.865 31.700 0.014 0.000 0.775 306 M N -0.952 118.633 119.600 -0.025 0.000 2.279 306 M HA -0.100 4.409 4.480 0.047 0.000 0.264 306 M C 1.567 177.833 176.300 -0.056 0.000 1.062 306 M CA 1.574 56.853 55.300 -0.035 0.000 1.099 306 M CB -1.202 31.377 32.600 -0.035 0.000 1.394 306 M HN -0.133 nan 8.290 nan 0.000 0.426 307 L N -1.342 119.834 121.223 -0.078 0.000 2.265 307 L HA -0.196 4.172 4.340 0.047 0.000 0.215 307 L C 1.899 178.699 176.870 -0.117 0.000 1.117 307 L CA 0.879 55.645 54.840 -0.123 0.000 0.782 307 L CB -0.671 41.278 42.059 -0.183 0.000 0.914 307 L HN 0.364 nan 8.230 nan 0.000 0.441 308 L N -1.901 119.280 121.223 -0.070 0.000 2.425 308 L HA -0.039 4.329 4.340 0.047 0.000 0.215 308 L C 2.269 179.124 176.870 -0.025 0.000 1.065 308 L CA -0.249 54.567 54.840 -0.040 0.000 0.842 308 L CB -0.163 41.907 42.059 0.017 0.000 1.033 308 L HN 0.143 nan 8.230 nan 0.000 0.474 309 L N 0.876 122.085 121.223 -0.023 0.000 2.081 309 L HA -0.209 4.160 4.340 0.047 0.000 0.212 309 L C 2.820 179.678 176.870 -0.021 0.000 1.080 309 L CA 2.681 57.511 54.840 -0.017 0.000 0.754 309 L CB -1.262 40.787 42.059 -0.017 0.000 0.893 309 L HN 0.456 nan 8.230 nan 0.000 0.433 310 T N -3.729 110.806 114.554 -0.031 0.000 2.962 310 T HA 0.102 4.481 4.350 0.047 0.000 0.270 310 T C 1.321 176.009 174.700 -0.019 0.000 1.088 310 T CA 0.908 62.992 62.100 -0.027 0.000 1.127 310 T CB -0.165 68.680 68.868 -0.039 0.000 0.883 310 T HN 0.500 nan 8.240 nan 0.000 0.493 311 G N 0.358 109.143 108.800 -0.025 0.000 2.207 311 G HA2 -0.020 3.969 3.960 0.047 0.000 0.193 311 G HA3 -0.020 3.969 3.960 0.047 0.000 0.193 311 G C -0.172 174.707 174.900 -0.035 0.000 1.050 311 G CA -0.796 44.290 45.100 -0.022 0.000 0.780 311 G HN 0.545 nan 8.290 nan 0.000 0.504 312 R N 0.265 120.736 120.500 -0.048 0.000 2.540 312 R HA 0.670 5.039 4.340 0.047 0.000 0.287 312 R C -0.538 175.744 176.300 -0.030 0.000 0.980 312 R CA -0.221 55.837 56.100 -0.069 0.000 0.966 312 R CB 1.194 31.419 30.300 -0.125 0.000 1.106 312 R HN 0.119 nan 8.270 nan 0.000 0.480 313 T N 2.242 116.782 114.554 -0.024 0.000 2.797 313 T HA 0.281 4.659 4.350 0.047 0.000 0.279 313 T C -1.423 173.349 174.700 0.119 0.000 0.991 313 T CA -0.423 61.702 62.100 0.042 0.000 0.979 313 T CB 0.830 69.712 68.868 0.023 0.000 0.943 313 T HN 0.366 nan 8.240 nan 0.000 0.444 314 W N 5.151 126.415 121.300 -0.059 0.000 2.739 314 W HA 0.618 5.304 4.660 0.044 0.000 0.331 314 W C -0.748 175.738 176.519 -0.055 0.000 1.049 314 W CA -1.692 55.614 57.345 -0.065 0.000 1.234 314 W CB 1.008 30.430 29.460 -0.063 0.000 1.404 314 W HN 0.746 nan 8.180 nan 0.000 0.477 315 K N 3.727 124.198 120.400 0.119 0.000 2.533 315 K HA 0.961 5.309 4.320 0.047 0.000 0.284 315 K C -0.506 176.037 176.600 -0.096 0.000 1.025 315 K CA -1.177 55.079 56.287 -0.052 0.000 0.900 315 K CB 1.726 34.224 32.500 -0.002 0.000 1.519 315 K HN 0.539 nan 8.250 nan 0.000 0.432 316 G N -0.760 107.967 108.800 -0.122 0.000 2.682 316 G HA2 0.800 4.788 3.960 0.047 0.000 0.290 316 G HA3 0.800 4.788 3.960 0.047 0.000 0.290 316 G C -1.805 173.031 174.900 -0.106 0.000 1.425 316 G CA -0.484 44.550 45.100 -0.110 0.000 0.807 316 G HN 0.825 nan 8.290 nan 0.000 0.482 317 A N -0.788 121.977 122.820 -0.092 0.000 2.586 317 A HA 0.797 5.145 4.320 0.047 0.000 0.290 317 A C -1.702 175.830 177.584 -0.085 0.000 1.086 317 A CA -0.572 51.404 52.037 -0.102 0.000 0.665 317 A CB 0.901 19.855 19.000 -0.077 0.000 1.279 317 A HN 0.853 nan 8.150 nan 0.000 0.423 318 I N 0.637 121.161 120.570 -0.076 0.000 2.509 318 I HA 0.451 4.649 4.170 0.047 0.000 0.293 318 I C 0.056 176.193 176.117 0.033 0.000 1.020 318 I CA -0.657 60.630 61.300 -0.023 0.000 1.088 318 I CB 1.802 39.788 38.000 -0.023 0.000 1.267 318 I HN 0.782 nan 8.210 nan 0.000 0.430 319 L N 6.310 127.570 121.223 0.062 0.000 4.232 319 L HA -0.213 4.156 4.340 0.047 0.000 0.415 319 L C 0.953 177.914 176.870 0.150 0.000 1.168 319 L CA 1.392 56.305 54.840 0.121 0.000 0.966 319 L CB -1.653 40.493 42.059 0.145 0.000 2.052 319 L HN 1.091 nan 8.230 nan 0.000 0.887 320 G N -1.199 107.620 108.800 0.031 0.000 2.225 320 G HA2 0.086 4.074 3.960 0.047 0.000 0.267 320 G HA3 0.086 4.074 3.960 0.047 0.000 0.267 320 G C 1.980 176.691 174.900 -0.315 0.000 1.024 320 G CA 0.845 45.881 45.100 -0.107 0.000 0.784 320 G HN 2.186 nan 8.290 nan 0.000 0.507 321 G N -2.129 106.577 108.800 -0.156 0.000 2.168 321 G HA2 -0.226 3.763 3.960 0.047 0.000 0.263 321 G HA3 -0.226 3.763 3.960 0.047 0.000 0.263 321 G C 0.349 175.164 174.900 -0.141 0.000 0.977 321 G CA 0.523 45.526 45.100 -0.161 0.000 0.659 321 G HN 1.196 nan 8.290 nan 0.000 0.533 322 F N 1.353 121.313 119.950 0.018 0.000 2.456 322 F HA 0.399 4.946 4.527 0.034 0.000 0.358 322 F C 1.303 177.120 175.800 0.029 0.000 1.095 322 F CA -0.285 57.730 58.000 0.025 0.000 1.216 322 F CB 0.844 39.859 39.000 0.024 0.000 1.125 322 F HN -0.102 nan 8.300 nan 0.000 0.549 323 K N 2.950 123.491 120.400 0.234 0.000 2.363 323 K HA 0.055 4.403 4.320 0.047 0.000 0.289 323 K C 1.225 177.902 176.600 0.128 0.000 1.063 323 K CA 0.094 56.464 56.287 0.137 0.000 0.967 323 K CB 0.620 33.179 32.500 0.099 0.000 0.987 323 K HN 0.855 nan 8.250 nan 0.000 0.473 324 S N 3.769 119.530 115.700 0.101 0.000 2.427 324 S HA -0.332 4.167 4.470 0.047 0.000 0.231 324 S C 1.909 176.530 174.600 0.035 0.000 1.045 324 S CA 1.538 59.778 58.200 0.066 0.000 1.154 324 S CB -0.270 62.959 63.200 0.049 0.000 1.093 324 S HN 0.697 nan 8.310 nan 0.000 0.422 325 K N 1.294 121.709 120.400 0.026 0.000 2.211 325 K HA -0.117 4.232 4.320 0.047 0.000 0.204 325 K C 2.327 178.937 176.600 0.017 0.000 1.047 325 K CA 1.570 57.866 56.287 0.015 0.000 0.935 325 K CB -0.176 32.330 32.500 0.009 0.000 0.728 325 K HN 0.695 nan 8.250 nan 0.000 0.452 326 E N -0.616 119.603 120.200 0.030 0.000 2.014 326 E HA -0.122 4.256 4.350 0.047 0.000 0.190 326 E C 1.833 178.453 176.600 0.033 0.000 0.980 326 E CA 1.343 57.765 56.400 0.036 0.000 0.807 326 E CB 0.021 29.753 29.700 0.052 0.000 0.770 326 E HN 0.395 nan 8.360 nan 0.000 0.451 327 C N 0.301 119.628 119.300 0.045 0.000 2.457 327 C HA -0.012 4.477 4.460 0.047 0.000 0.278 327 C C 2.616 177.554 174.990 -0.087 0.000 1.309 327 C CA -0.006 59.013 59.018 0.001 0.000 1.735 327 C CB -0.670 27.101 27.740 0.053 0.000 1.992 327 C HN 0.312 nan 8.230 nan 0.000 0.493 328 V N 2.190 122.062 119.914 -0.070 0.000 2.250 328 V HA -0.205 3.944 4.120 0.047 0.000 0.250 328 V C -0.121 175.949 176.094 -0.040 0.000 1.060 328 V CA 2.548 64.804 62.300 -0.073 0.000 1.030 328 V CB -1.689 30.111 31.823 -0.038 0.000 0.643 328 V HN 0.374 nan 8.190 nan 0.000 0.445 329 P HA -0.118 nan 4.420 nan 0.000 0.220 329 P C 1.555 178.859 177.300 0.006 0.000 1.148 329 P CA 1.236 64.333 63.100 -0.004 0.000 0.803 329 P CB 0.020 31.720 31.700 0.000 0.000 0.782 330 K N -0.596 119.807 120.400 0.004 0.000 2.025 330 K HA -0.021 4.327 4.320 0.047 0.000 0.207 330 K C 1.920 178.544 176.600 0.041 0.000 1.049 330 K CA 1.059 57.359 56.287 0.021 0.000 0.933 330 K CB -0.774 31.742 32.500 0.027 0.000 0.714 330 K HN 0.059 nan 8.250 nan 0.000 0.438 331 L N 0.002 121.237 121.223 0.021 0.000 2.083 331 L HA -0.177 4.192 4.340 0.047 0.000 0.209 331 L C 2.120 179.105 176.870 0.191 0.000 1.083 331 L CA 0.705 55.619 54.840 0.124 0.000 0.752 331 L CB -0.352 41.712 42.059 0.009 0.000 0.899 331 L HN 0.011 nan 8.230 nan 0.000 0.433 332 V N 0.072 120.040 119.914 0.089 0.000 2.343 332 V HA -0.295 3.853 4.120 0.047 0.000 0.247 332 V C 2.749 178.887 176.094 0.074 0.000 1.051 332 V CA 1.835 64.180 62.300 0.074 0.000 1.036 332 V CB -0.783 31.052 31.823 0.019 0.000 0.654 332 V HN 0.489 nan 8.190 nan 0.000 0.451 333 A N -0.223 122.621 122.820 0.039 0.000 1.933 333 A HA -0.252 4.097 4.320 0.047 0.000 0.218 333 A C 1.952 179.521 177.584 -0.025 0.000 1.175 333 A CA 2.056 54.099 52.037 0.009 0.000 0.628 333 A CB -0.589 18.417 19.000 0.011 0.000 0.814 333 A HN 0.545 nan 8.150 nan 0.000 0.444 334 D N -1.200 119.200 120.400 -0.001 0.000 2.117 334 D HA -0.108 4.560 4.640 0.047 0.000 0.198 334 D C 1.586 177.681 176.300 -0.341 0.000 0.982 334 D CA 1.161 55.124 54.000 -0.061 0.000 0.828 334 D CB -0.419 40.464 40.800 0.137 0.000 0.967 334 D HN 0.512 nan 8.370 nan 0.000 0.464 335 F N 1.003 120.589 119.950 -0.607 0.000 2.102 335 F HA -0.192 4.368 4.527 0.055 0.000 0.298 335 F C 2.132 177.649 175.800 -0.471 0.000 1.105 335 F CA 1.185 58.644 58.000 -0.903 0.000 1.239 335 F CB -0.084 38.519 39.000 -0.661 0.000 0.991 335 F HN -0.193 nan 8.300 nan 0.000 0.474 336 M N 0.453 119.912 119.600 -0.234 0.000 2.267 336 M HA -0.097 4.411 4.480 0.047 0.000 0.263 336 M C 2.032 178.161 176.300 -0.284 0.000 1.063 336 M CA 1.365 56.524 55.300 -0.235 0.000 1.090 336 M CB -1.965 30.599 32.600 -0.060 0.000 1.392 336 M HN 0.348 nan 8.290 nan 0.000 0.422 337 A N -0.447 122.213 122.820 -0.267 0.000 2.370 337 A HA 0.169 4.517 4.320 0.047 0.000 0.238 337 A C 0.779 178.206 177.584 -0.262 0.000 1.289 337 A CA -0.018 51.893 52.037 -0.211 0.000 0.885 337 A CB -0.264 18.657 19.000 -0.131 0.000 0.961 337 A HN 0.412 nan 8.150 nan 0.000 0.499 338 K N -1.445 118.705 120.400 -0.416 0.000 3.088 338 K HA -0.197 4.151 4.320 0.047 0.000 0.273 338 K C 0.774 177.189 176.600 -0.309 0.000 1.111 338 K CA 1.187 57.228 56.287 -0.410 0.000 0.803 338 K CB -1.626 30.711 32.500 -0.273 0.000 1.226 338 K HN 0.422 nan 8.250 nan 0.000 0.485 339 K N -0.207 119.989 120.400 -0.339 0.000 2.097 339 K HA 0.087 4.435 4.320 0.047 0.000 0.205 339 K C 0.620 177.204 176.600 -0.027 0.000 1.050 339 K CA 1.687 57.895 56.287 -0.131 0.000 0.938 339 K CB 0.057 32.542 32.500 -0.024 0.000 0.718 339 K HN 0.477 nan 8.250 nan 0.000 0.442 340 F N -3.861 116.016 119.950 -0.122 0.000 2.685 340 F HA 0.588 5.151 4.527 0.059 0.000 0.315 340 F C -0.549 175.161 175.800 -0.151 0.000 1.126 340 F CA -1.451 56.477 58.000 -0.121 0.000 0.950 340 F CB 1.365 40.251 39.000 -0.190 0.000 1.360 340 F HN -0.351 nan 8.300 nan 0.000 0.469 341 S N 0.856 116.654 115.700 0.163 0.000 2.503 341 S HA 0.646 5.144 4.470 0.047 0.000 0.301 341 S C -0.202 174.512 174.600 0.191 0.000 1.087 341 S CA -0.719 57.547 58.200 0.111 0.000 1.042 341 S CB 1.420 64.646 63.200 0.044 0.000 1.043 341 S HN 0.822 nan 8.310 nan 0.000 0.489 342 L N 2.603 123.963 121.223 0.228 0.000 2.537 342 L HA 0.205 4.573 4.340 0.047 0.000 0.224 342 L C 1.444 178.359 176.870 0.075 0.000 1.065 342 L CA 0.096 54.994 54.840 0.098 0.000 0.860 342 L CB -0.347 41.718 42.059 0.010 0.000 1.086 342 L HN 0.538 nan 8.230 nan 0.000 0.482 343 D N 1.618 122.073 120.400 0.091 0.000 2.192 343 D HA -0.304 4.364 4.640 0.047 0.000 0.189 343 D C 2.197 178.523 176.300 0.043 0.000 1.007 343 D CA 1.968 56.002 54.000 0.056 0.000 0.859 343 D CB -0.177 40.650 40.800 0.045 0.000 0.936 343 D HN 0.329 nan 8.370 nan 0.000 0.447 344 A N 0.261 123.112 122.820 0.052 0.000 1.948 344 A HA -0.190 4.158 4.320 0.047 0.000 0.220 344 A C 2.373 179.990 177.584 0.055 0.000 1.177 344 A CA 1.300 53.368 52.037 0.051 0.000 0.636 344 A CB -0.801 18.237 19.000 0.063 0.000 0.815 344 A HN 0.288 nan 8.150 nan 0.000 0.449 345 L N -0.790 120.470 121.223 0.062 0.000 2.093 345 L HA -0.025 4.343 4.340 0.047 0.000 0.208 345 L C 0.468 177.369 176.870 0.050 0.000 1.085 345 L CA 0.476 55.355 54.840 0.065 0.000 0.755 345 L CB -0.482 41.622 42.059 0.074 0.000 0.904 345 L HN 0.277 nan 8.230 nan 0.000 0.435 346 I N 0.776 121.369 120.570 0.037 0.000 2.329 346 I HA -0.046 4.153 4.170 0.047 0.000 0.295 346 I C 1.423 177.553 176.117 0.022 0.000 1.109 346 I CA -0.002 61.316 61.300 0.030 0.000 1.297 346 I CB 0.915 38.924 38.000 0.016 0.000 1.433 346 I HN 0.159 nan 8.210 nan 0.000 0.509 347 T N 0.741 115.326 114.554 0.052 0.000 3.015 347 T HA 0.174 4.552 4.350 0.047 0.000 0.250 347 T C 0.444 175.038 174.700 -0.177 0.000 1.057 347 T CA 0.333 62.429 62.100 -0.006 0.000 1.066 347 T CB 0.022 68.965 68.868 0.123 0.000 0.959 347 T HN 0.499 nan 8.240 nan 0.000 0.488 348 H N -0.739 118.319 119.070 -0.020 0.000 2.961 348 H HA 0.753 5.335 4.556 0.042 0.000 0.371 348 H C -1.495 173.815 175.328 -0.029 0.000 1.190 348 H CA -0.750 55.283 56.048 -0.025 0.000 1.138 348 H CB 2.321 32.062 29.762 -0.034 0.000 1.816 348 H HN 0.052 nan 8.280 nan 0.000 0.551 349 V N 3.272 123.243 119.914 0.094 0.000 2.760 349 V HA 0.513 4.662 4.120 0.047 0.000 0.309 349 V C -0.779 175.329 176.094 0.025 0.000 1.077 349 V CA -0.601 61.722 62.300 0.038 0.000 0.910 349 V CB 1.962 33.794 31.823 0.015 0.000 1.008 349 V HN 0.499 nan 8.190 nan 0.000 0.424 350 L N 5.032 126.252 121.223 -0.005 0.000 2.469 350 L HA 0.637 5.005 4.340 0.047 0.000 0.256 350 L C -2.679 174.161 176.870 -0.050 0.000 1.006 350 L CA -1.786 53.037 54.840 -0.028 0.000 0.832 350 L CB 3.625 45.656 42.059 -0.048 0.000 1.421 350 L HN 0.412 nan 8.230 nan 0.000 0.410 351 P HA 0.088 nan 4.420 nan 0.000 0.278 351 P C 0.627 177.857 177.300 -0.117 0.000 1.238 351 P CA -0.291 62.770 63.100 -0.064 0.000 0.794 351 P CB 0.845 32.518 31.700 -0.043 0.000 0.955 352 F N 2.323 122.056 119.950 -0.362 0.000 2.085 352 F HA -0.310 4.241 4.527 0.041 0.000 0.299 352 F C 2.035 177.628 175.800 -0.346 0.000 1.096 352 F CA 1.860 59.541 58.000 -0.532 0.000 1.227 352 F CB -0.150 38.314 39.000 -0.893 0.000 0.983 352 F HN 0.324 nan 8.300 nan 0.000 0.482 353 E N 0.260 120.209 120.200 -0.418 0.000 2.267 353 E HA -0.190 4.188 4.350 0.047 0.000 0.197 353 E C 1.124 177.513 176.600 -0.351 0.000 0.998 353 E CA 1.110 57.252 56.400 -0.429 0.000 0.830 353 E CB -0.088 29.499 29.700 -0.190 0.000 0.751 353 E HN 0.344 nan 8.360 nan 0.000 0.491 354 K N 0.335 120.573 120.400 -0.270 0.000 2.596 354 K HA 0.108 4.457 4.320 0.047 0.000 0.211 354 K C 1.455 177.934 176.600 -0.201 0.000 1.046 354 K CA -0.096 56.080 56.287 -0.186 0.000 1.202 354 K CB 0.113 32.544 32.500 -0.114 0.000 0.925 354 K HN 0.255 nan 8.250 nan 0.000 0.486 355 I N 1.360 121.726 120.570 -0.340 0.000 2.185 355 I HA -0.405 3.793 4.170 0.047 0.000 0.246 355 I C 1.540 177.622 176.117 -0.060 0.000 1.088 355 I CA 1.587 62.690 61.300 -0.328 0.000 1.347 355 I CB 0.069 37.655 38.000 -0.690 0.000 1.041 355 I HN 0.300 nan 8.210 nan 0.000 0.415 356 N N 0.788 119.465 118.700 -0.039 0.000 2.223 356 N HA -0.218 4.550 4.740 0.047 0.000 0.185 356 N C 1.653 177.227 175.510 0.107 0.000 1.016 356 N CA 1.460 54.564 53.050 0.090 0.000 0.863 356 N CB -0.251 38.257 38.487 0.034 0.000 0.983 356 N HN 0.583 nan 8.380 nan 0.000 0.429 357 E N 0.208 120.420 120.200 0.020 0.000 2.077 357 E HA -0.104 4.275 4.350 0.047 0.000 0.193 357 E C 2.041 178.627 176.600 -0.024 0.000 0.989 357 E CA 0.901 57.299 56.400 -0.003 0.000 0.800 357 E CB -0.218 29.461 29.700 -0.034 0.000 0.746 357 E HN 0.373 nan 8.360 nan 0.000 0.452 358 G N 0.733 109.512 108.800 -0.035 0.000 2.446 358 G HA2 -0.259 3.729 3.960 0.047 0.000 0.217 358 G HA3 -0.259 3.729 3.960 0.047 0.000 0.217 358 G C 1.218 176.000 174.900 -0.197 0.000 1.168 358 G CA 0.625 45.646 45.100 -0.133 0.000 0.771 358 G HN 0.154 nan 8.290 nan 0.000 0.551 359 F N 1.316 121.176 119.950 -0.151 0.000 2.293 359 F HA 0.059 4.632 4.527 0.077 0.000 0.300 359 F C 2.350 177.935 175.800 -0.359 0.000 1.086 359 F CA 0.997 58.849 58.000 -0.247 0.000 1.375 359 F CB 0.012 38.972 39.000 -0.067 0.000 1.045 359 F HN 0.073 nan 8.300 nan 0.000 0.516 360 D N 0.165 120.589 120.400 0.039 0.000 2.103 360 D HA -0.107 4.561 4.640 0.047 0.000 0.199 360 D C 2.515 178.800 176.300 -0.024 0.000 0.978 360 D CA 1.019 55.068 54.000 0.082 0.000 0.829 360 D CB -0.493 40.349 40.800 0.070 0.000 0.981 360 D HN 0.224 nan 8.370 nan 0.000 0.464 361 L N 0.331 121.480 121.223 -0.124 0.000 2.042 361 L HA -0.188 4.180 4.340 0.047 0.000 0.210 361 L C 2.471 179.232 176.870 -0.182 0.000 1.076 361 L CA 0.530 55.246 54.840 -0.207 0.000 0.749 361 L CB -0.351 41.476 42.059 -0.386 0.000 0.893 361 L HN 0.072 nan 8.230 nan 0.000 0.432 362 L N -0.360 120.719 121.223 -0.240 0.000 1.970 362 L HA -0.266 4.103 4.340 0.047 0.000 0.212 362 L C 2.454 179.270 176.870 -0.089 0.000 1.071 362 L CA 1.980 56.688 54.840 -0.221 0.000 0.751 362 L CB -0.668 41.169 42.059 -0.370 0.000 0.889 362 L HN 0.235 nan 8.230 nan 0.000 0.432 363 H N -1.434 117.649 119.070 0.023 0.000 2.460 363 H HA -0.129 4.460 4.556 0.054 0.000 0.297 363 H C 2.281 177.624 175.328 0.024 0.000 1.103 363 H CA 1.227 57.302 56.048 0.045 0.000 1.292 363 H CB -0.101 29.701 29.762 0.066 0.000 1.376 363 H HN 0.570 nan 8.280 nan 0.000 0.531 364 S N -0.893 114.871 115.700 0.107 0.000 2.470 364 S HA 0.096 4.595 4.470 0.047 0.000 0.225 364 S C 1.975 176.595 174.600 0.032 0.000 1.006 364 S CA 0.426 58.660 58.200 0.057 0.000 0.934 364 S CB 0.291 63.508 63.200 0.027 0.000 0.778 364 S HN 0.662 nan 8.310 nan 0.000 0.517 365 G N 1.426 110.237 108.800 0.018 0.000 2.143 365 G HA2 -0.269 3.719 3.960 0.047 0.000 0.249 365 G HA3 -0.269 3.719 3.960 0.047 0.000 0.249 365 G C 0.721 175.628 174.900 0.012 0.000 0.981 365 G CA 0.503 45.613 45.100 0.016 0.000 0.665 365 G HN 0.519 nan 8.290 nan 0.000 0.528 366 K N 0.183 120.583 120.400 0.000 0.000 2.305 366 K HA 0.151 4.499 4.320 0.047 0.000 0.199 366 K C 1.551 178.212 176.600 0.101 0.000 1.047 366 K CA 1.063 57.376 56.287 0.043 0.000 0.976 366 K CB 0.054 32.575 32.500 0.035 0.000 0.765 366 K HN 0.653 nan 8.250 nan 0.000 0.474 367 S N -0.886 114.806 115.700 -0.014 0.000 2.621 367 S HA 0.429 4.927 4.470 0.047 0.000 0.302 367 S C 0.752 175.371 174.600 0.031 0.000 1.093 367 S CA -0.963 57.251 58.200 0.022 0.000 1.017 367 S CB 1.558 64.623 63.200 -0.225 0.000 1.077 367 S HN -0.015 nan 8.310 nan 0.000 0.517 368 I N -0.088 120.524 120.570 0.069 0.000 3.904 368 I HA 0.343 4.542 4.170 0.047 0.000 0.235 368 I C 0.578 176.706 176.117 0.018 0.000 1.062 368 I CA -0.305 61.024 61.300 0.047 0.000 1.574 368 I CB 0.118 38.159 38.000 0.067 0.000 1.503 368 I HN 0.382 nan 8.210 nan 0.000 0.463 369 R N 1.280 121.801 120.500 0.035 0.000 2.494 369 R HA 0.491 4.860 4.340 0.047 0.000 0.305 369 R C -1.247 175.064 176.300 0.019 0.000 0.959 369 R CA -0.318 55.786 56.100 0.006 0.000 0.864 369 R CB 1.743 32.052 30.300 0.015 0.000 1.159 369 R HN 0.120 nan 8.270 nan 0.000 0.446 370 T N 3.985 118.520 114.554 -0.031 0.000 2.779 370 T HA 0.479 4.857 4.350 0.047 0.000 0.280 370 T C 0.120 174.807 174.700 -0.023 0.000 0.987 370 T CA -0.533 61.556 62.100 -0.018 0.000 0.966 370 T CB 1.085 69.895 68.868 -0.096 0.000 0.933 370 T HN 0.195 nan 8.240 nan 0.000 0.442 371 I N 4.390 124.962 120.570 0.003 0.000 2.321 371 I HA 0.346 4.544 4.170 0.047 0.000 0.291 371 I C -0.022 176.094 176.117 -0.002 0.000 0.998 371 I CA -0.872 60.433 61.300 0.008 0.000 1.227 371 I CB 0.961 38.968 38.000 0.013 0.000 1.368 371 I HN 0.498 nan 8.210 nan 0.000 0.466 372 L N 6.436 127.657 121.223 -0.004 0.000 2.276 372 L HA 0.447 4.816 4.340 0.047 0.000 0.286 372 L C 0.045 176.876 176.870 -0.066 0.000 1.061 372 L CA -0.299 54.503 54.840 -0.063 0.000 0.807 372 L CB 0.845 42.847 42.059 -0.095 0.000 1.177 372 L HN 0.384 nan 8.230 nan 0.000 0.429 373 M N 3.123 122.681 119.600 -0.070 0.000 2.300 373 M HA 0.440 4.949 4.480 0.047 0.000 0.348 373 M C -0.384 175.879 176.300 -0.061 0.000 1.151 373 M CA -0.348 54.959 55.300 0.011 0.000 1.046 373 M CB 1.473 34.090 32.600 0.028 0.000 1.647 373 M HN 0.241 nan 8.290 nan 0.000 0.451 374 F N 0.000 119.934 119.950 -0.027 0.000 2.286 374 F HA 0.000 4.552 4.527 0.041 0.000 0.279 374 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 374 F CB 0.000 38.884 39.000 -0.194 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574