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 3m7v_1_A DATA FIRST_RESID 3 DATA SEQUENCE TFNRIHLVVL DSVGIGAAPD ANNFSNAGVP DGASDTLGHI SKTVGLNVPN DATA SEQUENCE MAKIGLGNIP RDTPLKTVPA ENHPTGYVTK LEEVSLGKDT MTGHWEIMGL DATA SEQUENCE NITEPFDTFW NGFPEEIISK IEKFSGRKVI REANKPYSGT AVIDDFGPRQ DATA SEQUENCE METGELIIYT SADPVLQIAA HEDVIPLDEL YRICEYARSI TLERPALLGR DATA SEQUENCE IIARPYVGKP RNFTRTANRH DYALSPFAPT VLNKLADAGV STYAVGKIND DATA SEQUENCE IFNGSGITND MGHNKSNSHG VDTLIKTMGL SAFTKGFSFT NLVDFDALYG DATA SEQUENCE HRRNAHGYRD CLHEFDERLP EIIAAMKVDD LLLITADHGN DPTYAGTDHT DATA SEQUENCE REYVPLLAYS PSFTGNGVLP VGHYADISAT IADNFGVDTA MIGESFLDKL DATA SEQUENCE I 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.412 174.700 -0.480 0.000 1.109 3 T CA 0.000 61.882 62.100 -0.364 0.000 1.349 3 T CB 0.000 68.605 68.868 -0.439 0.000 0.612 4 F N 2.949 122.774 119.950 -0.209 0.000 2.410 4 F HA 0.475 4.996 4.527 -0.010 0.000 0.348 4 F C 1.371 177.062 175.800 -0.182 0.000 1.106 4 F CA -0.661 57.232 58.000 -0.178 0.000 1.163 4 F CB 1.357 40.255 39.000 -0.171 0.000 1.129 4 F HN 0.259 nan 8.300 nan 0.000 0.516 5 N N 1.811 120.568 118.700 0.095 0.000 2.300 5 N HA 0.014 4.748 4.740 -0.009 0.000 0.179 5 N C -0.279 175.363 175.510 0.219 0.000 1.016 5 N CA 0.936 54.056 53.050 0.116 0.000 0.876 5 N CB 0.319 38.842 38.487 0.059 0.000 0.979 5 N HN 0.502 nan 8.380 nan 0.000 0.432 6 R N -0.372 120.199 120.500 0.119 0.000 2.744 6 R HA 0.516 4.850 4.340 -0.009 0.000 0.279 6 R C -1.058 175.213 176.300 -0.048 0.000 0.977 6 R CA -0.664 55.472 56.100 0.060 0.000 0.906 6 R CB 2.219 32.324 30.300 -0.326 0.000 1.197 6 R HN -0.026 nan 8.270 nan 0.000 0.463 7 I N 2.569 123.175 120.570 0.061 0.000 2.466 7 I HA 0.322 4.486 4.170 -0.009 0.000 0.289 7 I C -0.671 175.421 176.117 -0.042 0.000 1.026 7 I CA -0.896 60.411 61.300 0.013 0.000 1.078 7 I CB 1.833 40.012 38.000 0.298 0.000 1.249 7 I HN 0.437 nan 8.210 nan 0.000 0.429 8 H N 6.450 125.640 119.070 0.200 0.000 2.595 8 H HA 0.383 4.933 4.556 -0.009 0.000 0.313 8 H C -0.982 174.422 175.328 0.127 0.000 1.023 8 H CA -0.788 55.338 56.048 0.130 0.000 1.218 8 H CB 2.351 32.180 29.762 0.112 0.000 1.403 8 H HN 0.307 nan 8.280 nan 0.000 0.477 9 L N 4.505 125.834 121.223 0.176 0.000 2.272 9 L HA 0.356 4.690 4.340 -0.009 0.000 0.289 9 L C -0.918 176.092 176.870 0.234 0.000 1.032 9 L CA -0.600 54.351 54.840 0.185 0.000 0.810 9 L CB 1.196 43.334 42.059 0.130 0.000 1.205 9 L HN 0.279 nan 8.230 nan 0.000 0.422 10 V N 6.032 126.072 119.914 0.210 0.000 2.409 10 V HA 0.455 4.570 4.120 -0.009 0.000 0.291 10 V C -0.320 175.852 176.094 0.130 0.000 1.020 10 V CA -0.738 61.675 62.300 0.189 0.000 0.848 10 V CB 1.756 33.679 31.823 0.166 0.000 0.990 10 V HN 0.501 nan 8.190 nan 0.000 0.430 11 V N 6.587 126.597 119.914 0.161 0.000 2.350 11 V HA 0.367 4.481 4.120 -0.009 0.000 0.276 11 V C 0.059 176.150 176.094 -0.006 0.000 1.028 11 V CA -0.418 61.926 62.300 0.073 0.000 0.860 11 V CB 1.418 33.334 31.823 0.156 0.000 0.990 11 V HN 0.644 nan 8.190 nan 0.000 0.453 12 L N 4.558 125.683 121.223 -0.163 0.000 2.312 12 L HA 0.346 4.680 4.340 -0.009 0.000 0.287 12 L C 0.553 177.294 176.870 -0.215 0.000 1.091 12 L CA -0.228 54.441 54.840 -0.285 0.000 0.846 12 L CB 0.330 41.952 42.059 -0.729 0.000 1.219 12 L HN 0.584 nan 8.230 nan 0.000 0.439 13 D N 3.257 123.683 120.400 0.043 0.000 2.434 13 D HA -0.022 4.613 4.640 -0.009 0.000 0.252 13 D C 0.999 177.221 176.300 -0.130 0.000 1.185 13 D CA 1.104 55.094 54.000 -0.017 0.000 0.886 13 D CB 0.778 41.657 40.800 0.133 0.000 1.148 13 D HN 0.811 nan 8.370 nan 0.000 0.483 14 S N 1.053 116.485 115.700 -0.446 0.000 2.827 14 S HA -0.190 4.275 4.470 -0.009 0.000 0.269 14 S C 0.116 174.621 174.600 -0.159 0.000 1.323 14 S CA 0.543 58.477 58.200 -0.444 0.000 1.176 14 S CB -2.007 61.139 63.200 -0.091 0.000 1.436 14 S HN 0.259 nan 8.310 nan 0.000 0.673 15 V N 2.883 122.667 119.914 -0.217 0.000 2.229 15 V HA 0.606 4.721 4.120 -0.009 0.000 0.245 15 V C 1.440 177.428 176.094 -0.175 0.000 1.243 15 V CA 0.191 62.383 62.300 -0.179 0.000 1.176 15 V CB -0.331 31.280 31.823 -0.352 0.000 1.323 15 V HN 0.717 nan 8.190 nan 0.000 0.499 16 G N 2.672 111.391 108.800 -0.135 0.000 2.537 16 G HA2 0.531 4.486 3.960 -0.009 0.000 0.273 16 G HA3 0.531 4.486 3.960 -0.009 0.000 0.273 16 G C 0.071 174.906 174.900 -0.107 0.000 1.189 16 G CA -0.434 44.604 45.100 -0.104 0.000 0.881 16 G HN 0.641 nan 8.290 nan 0.000 0.535 17 I N 0.506 121.040 120.570 -0.059 0.000 3.658 17 I HA 0.490 4.654 4.170 -0.009 0.000 0.328 17 I C 0.453 176.547 176.117 -0.038 0.000 1.567 17 I CA 0.440 61.697 61.300 -0.071 0.000 1.078 17 I CB -0.123 37.830 38.000 -0.077 0.000 1.267 17 I HN 0.950 nan 8.210 nan 0.000 0.495 18 G N 1.224 110.010 108.800 -0.025 0.000 2.453 18 G HA2 0.254 4.208 3.960 -0.009 0.000 0.665 18 G HA3 0.254 4.208 3.960 -0.009 0.000 0.665 18 G C -0.449 174.490 174.900 0.064 0.000 1.411 18 G CA -0.490 44.601 45.100 -0.016 0.000 0.889 18 G HN 0.462 nan 8.290 nan 0.000 0.651 19 A N 0.540 123.357 122.820 -0.005 0.000 2.584 19 A HA 0.648 4.963 4.320 -0.009 0.000 0.239 19 A C 1.336 178.895 177.584 -0.042 0.000 1.043 19 A CA 1.587 53.605 52.037 -0.032 0.000 0.756 19 A CB 0.059 19.047 19.000 -0.020 0.000 0.963 19 A HN 2.524 nan 8.150 nan 0.000 0.511 20 A N 4.149 126.847 122.820 -0.204 0.000 2.313 20 A HA 0.575 4.889 4.320 -0.009 0.000 0.261 20 A C -1.100 176.347 177.584 -0.228 0.000 1.090 20 A CA -1.097 50.654 52.037 -0.477 0.000 0.807 20 A CB -0.298 18.408 19.000 -0.489 0.000 1.055 20 A HN 0.606 nan 8.150 nan 0.000 0.492 21 P HA -0.139 nan 4.420 nan 0.000 0.218 21 P C 0.303 177.595 177.300 -0.013 0.000 1.148 21 P CA 1.745 64.811 63.100 -0.056 0.000 0.822 21 P CB 0.035 31.719 31.700 -0.026 0.000 0.784 22 D N -1.598 118.795 120.400 -0.012 0.000 2.395 22 D HA 0.162 4.797 4.640 -0.009 0.000 0.226 22 D C 1.362 177.770 176.300 0.180 0.000 1.146 22 D CA -0.204 53.847 54.000 0.084 0.000 0.830 22 D CB -0.693 40.181 40.800 0.125 0.000 0.958 22 D HN 0.014 nan 8.370 nan 0.000 0.501 23 A N 1.261 124.140 122.820 0.098 0.000 1.940 23 A HA -0.230 4.084 4.320 -0.009 0.000 0.219 23 A C 1.900 179.613 177.584 0.214 0.000 1.176 23 A CA 1.079 53.198 52.037 0.136 0.000 0.631 23 A CB -0.527 18.489 19.000 0.026 0.000 0.814 23 A HN 0.202 nan 8.150 nan 0.000 0.446 24 N N 0.762 119.542 118.700 0.134 0.000 2.573 24 N HA -0.075 4.659 4.740 -0.009 0.000 0.187 24 N C 0.531 176.072 175.510 0.052 0.000 1.107 24 N CA 0.582 53.692 53.050 0.100 0.000 0.918 24 N CB -0.389 38.137 38.487 0.065 0.000 0.966 24 N HN 0.439 nan 8.380 nan 0.000 0.448 25 N N -0.057 118.662 118.700 0.033 0.000 2.521 25 N HA 0.026 4.761 4.740 -0.009 0.000 0.188 25 N C -0.414 174.793 175.510 -0.505 0.000 1.146 25 N CA 0.363 53.281 53.050 -0.219 0.000 0.893 25 N CB 0.109 38.413 38.487 -0.305 0.000 0.975 25 N HN 0.161 nan 8.380 nan 0.000 0.451 26 F N -0.659 119.298 119.950 0.011 0.000 2.579 26 F HA 0.534 5.055 4.527 -0.010 0.000 0.324 26 F C 0.612 176.433 175.800 0.035 0.000 1.058 26 F CA -1.015 56.997 58.000 0.019 0.000 0.944 26 F CB 1.758 40.767 39.000 0.016 0.000 1.245 26 F HN -0.256 nan 8.300 nan 0.000 0.477 27 S N 0.738 116.559 115.700 0.201 0.000 2.651 27 S HA 0.598 5.063 4.470 -0.009 0.000 0.279 27 S C -1.712 172.953 174.600 0.108 0.000 1.148 27 S CA -0.952 57.331 58.200 0.138 0.000 0.837 27 S CB 2.278 65.518 63.200 0.066 0.000 1.138 27 S HN 0.586 nan 8.310 nan 0.000 0.478 28 N N 0.510 119.261 118.700 0.086 0.000 2.558 28 N HA 0.479 5.213 4.740 -0.009 0.000 0.285 28 N C -0.341 175.131 175.510 -0.064 0.000 1.112 28 N CA 0.376 53.430 53.050 0.008 0.000 0.857 28 N CB 1.665 40.251 38.487 0.166 0.000 1.376 28 N HN 1.410 nan 8.380 nan 0.000 0.526 29 A N 1.766 124.491 122.820 -0.159 0.000 2.640 29 A HA -0.164 4.150 4.320 -0.009 0.000 0.300 29 A C 1.380 178.922 177.584 -0.070 0.000 1.499 29 A CA 1.884 53.841 52.037 -0.133 0.000 0.759 29 A CB -1.911 17.004 19.000 -0.142 0.000 1.048 29 A HN 1.430 nan 8.150 nan 0.000 0.450 30 G N -3.731 105.043 108.800 -0.043 0.000 2.217 30 G HA2 -0.035 3.920 3.960 -0.009 0.000 0.246 30 G HA3 -0.035 3.920 3.960 -0.009 0.000 0.246 30 G C 0.347 175.242 174.900 -0.008 0.000 0.990 30 G CA 0.372 45.459 45.100 -0.022 0.000 0.627 30 G HN 1.838 nan 8.290 nan 0.000 0.522 31 V N 2.834 122.746 119.914 -0.002 0.000 2.383 31 V HA 0.466 4.580 4.120 -0.009 0.000 0.275 31 V C -1.587 174.571 176.094 0.107 0.000 1.036 31 V CA -1.593 60.715 62.300 0.012 0.000 0.889 31 V CB 1.536 33.313 31.823 -0.077 0.000 0.985 31 V HN 0.104 nan 8.190 nan 0.000 0.459 32 P HA 0.112 nan 4.420 nan 0.000 0.269 32 P C 0.010 177.468 177.300 0.264 0.000 1.215 32 P CA -0.094 63.097 63.100 0.151 0.000 0.780 32 P CB 0.618 32.379 31.700 0.102 0.000 0.898 33 D N 1.104 121.636 120.400 0.220 0.000 2.349 33 D HA 0.014 4.649 4.640 -0.009 0.000 0.224 33 D C 1.991 178.332 176.300 0.068 0.000 1.029 33 D CA 0.645 54.718 54.000 0.123 0.000 0.879 33 D CB -0.602 40.225 40.800 0.044 0.000 0.906 33 D HN 0.488 nan 8.370 nan 0.000 0.528 34 G N 0.410 109.296 108.800 0.144 0.000 2.625 34 G HA2 -0.052 3.903 3.960 -0.009 0.000 0.214 34 G HA3 -0.052 3.903 3.960 -0.009 0.000 0.214 34 G C 1.349 176.324 174.900 0.125 0.000 1.132 34 G CA 0.624 45.786 45.100 0.103 0.000 0.782 34 G HN 0.322 nan 8.290 nan 0.000 0.538 35 A N 0.445 123.409 122.820 0.240 0.000 2.308 35 A HA 0.464 4.778 4.320 -0.009 0.000 0.217 35 A C 1.671 179.430 177.584 0.292 0.000 1.216 35 A CA 0.667 52.886 52.037 0.303 0.000 0.864 35 A CB -0.167 19.066 19.000 0.389 0.000 0.902 35 A HN 0.495 nan 8.150 nan 0.000 0.499 36 S N 0.013 115.661 115.700 -0.087 0.000 2.584 36 S HA 0.404 4.868 4.470 -0.009 0.000 0.270 36 S C -0.448 174.019 174.600 -0.221 0.000 1.346 36 S CA 0.185 58.192 58.200 -0.321 0.000 1.018 36 S CB 1.215 64.008 63.200 -0.678 0.000 0.899 36 S HN 0.263 nan 8.310 nan 0.000 0.542 37 D N 0.252 120.460 120.400 -0.321 0.000 2.484 37 D HA 0.184 4.818 4.640 -0.009 0.000 0.223 37 D C 0.609 176.690 176.300 -0.365 0.000 1.350 37 D CA -0.331 53.404 54.000 -0.441 0.000 0.940 37 D CB 0.207 40.561 40.800 -0.743 0.000 1.525 37 D HN 0.461 nan 8.370 nan 0.000 0.504 38 T N 1.836 116.254 114.554 -0.227 0.000 2.614 38 T HA -0.084 4.260 4.350 -0.009 0.000 0.263 38 T C 2.054 176.591 174.700 -0.273 0.000 1.055 38 T CA 1.062 63.023 62.100 -0.232 0.000 1.162 38 T CB -0.082 68.653 68.868 -0.221 0.000 0.863 38 T HN 0.373 nan 8.240 nan 0.000 0.414 39 L N 0.500 121.583 121.223 -0.234 0.000 2.046 39 L HA -0.025 4.309 4.340 -0.009 0.000 0.208 39 L C 2.974 179.754 176.870 -0.150 0.000 1.077 39 L CA 1.407 56.133 54.840 -0.189 0.000 0.747 39 L CB -0.846 41.127 42.059 -0.143 0.000 0.896 39 L HN 0.395 nan 8.230 nan 0.000 0.432 40 G N -1.672 107.025 108.800 -0.172 0.000 2.408 40 G HA2 -0.223 3.732 3.960 -0.009 0.000 0.217 40 G HA3 -0.223 3.732 3.960 -0.009 0.000 0.217 40 G C 1.266 176.134 174.900 -0.053 0.000 1.150 40 G CA 0.577 45.595 45.100 -0.137 0.000 0.776 40 G HN 0.472 nan 8.290 nan 0.000 0.542 41 H N -0.335 118.691 119.070 -0.073 0.000 2.436 41 H HA 0.163 4.713 4.556 -0.009 0.000 0.294 41 H C 2.563 177.840 175.328 -0.084 0.000 1.048 41 H CA 0.282 56.295 56.048 -0.058 0.000 1.353 41 H CB 0.198 29.942 29.762 -0.030 0.000 1.414 41 H HN 0.275 nan 8.280 nan 0.000 0.536 42 I N -0.116 120.446 120.570 -0.013 0.000 2.099 42 I HA -0.325 3.840 4.170 -0.009 0.000 0.239 42 I C 2.712 178.796 176.117 -0.055 0.000 1.066 42 I CA 1.223 62.475 61.300 -0.080 0.000 1.324 42 I CB -0.322 37.577 38.000 -0.168 0.000 1.037 42 I HN 0.193 nan 8.210 nan 0.000 0.401 43 S N 0.986 116.657 115.700 -0.048 0.000 2.374 43 S HA -0.254 4.210 4.470 -0.009 0.000 0.227 43 S C 1.986 176.573 174.600 -0.022 0.000 1.037 43 S CA 2.066 60.245 58.200 -0.034 0.000 1.024 43 S CB -0.274 62.906 63.200 -0.034 0.000 0.861 43 S HN 0.512 nan 8.310 nan 0.000 0.456 44 K N 0.016 120.415 120.400 -0.002 0.000 2.400 44 K HA 0.041 4.356 4.320 -0.009 0.000 0.194 44 K C 1.695 178.287 176.600 -0.013 0.000 1.033 44 K CA 1.259 57.548 56.287 0.004 0.000 1.021 44 K CB -0.221 32.300 32.500 0.035 0.000 0.808 44 K HN 0.541 nan 8.250 nan 0.000 0.505 45 T N -1.686 112.848 114.554 -0.033 0.000 3.045 45 T HA 0.016 4.361 4.350 -0.009 0.000 0.239 45 T C 1.852 176.488 174.700 -0.106 0.000 1.008 45 T CA 0.589 62.651 62.100 -0.064 0.000 1.143 45 T CB -0.109 68.712 68.868 -0.078 0.000 0.894 45 T HN 0.092 nan 8.240 nan 0.000 0.451 46 V N -1.657 118.172 119.914 -0.142 0.000 3.556 46 V HA 0.694 4.808 4.120 -0.009 0.000 0.287 46 V C 1.122 177.162 176.094 -0.090 0.000 1.422 46 V CA -0.080 62.104 62.300 -0.193 0.000 1.038 46 V CB -0.766 30.827 31.823 -0.383 0.000 0.850 46 V HN 1.001 nan 8.190 nan 0.000 0.437 47 G N 0.713 109.476 108.800 -0.063 0.000 2.795 47 G HA2 0.143 4.097 3.960 -0.009 0.000 0.664 47 G HA3 0.143 4.097 3.960 -0.009 0.000 0.664 47 G C -1.324 173.555 174.900 -0.035 0.000 1.381 47 G CA -0.050 45.025 45.100 -0.042 0.000 0.853 47 G HN 1.398 nan 8.290 nan 0.000 0.545 48 L N 0.268 121.477 121.223 -0.022 0.000 2.849 48 L HA 0.647 4.982 4.340 -0.009 0.000 0.256 48 L C -0.868 176.013 176.870 0.019 0.000 0.951 48 L CA -0.704 54.139 54.840 0.004 0.000 1.003 48 L CB 1.848 43.910 42.059 0.004 0.000 1.408 48 L HN 0.906 nan 8.230 nan 0.000 0.463 49 N N 3.451 122.176 118.700 0.041 0.000 2.558 49 N HA 0.604 5.339 4.740 -0.009 0.000 0.242 49 N C -0.863 174.774 175.510 0.213 0.000 0.979 49 N CA -0.240 52.858 53.050 0.081 0.000 0.931 49 N CB 1.253 39.740 38.487 0.000 0.000 1.122 49 N HN 0.364 nan 8.380 nan 0.000 0.508 50 V N 2.675 122.663 119.914 0.123 0.000 2.405 50 V HA 0.502 4.616 4.120 -0.009 0.000 0.253 50 V C -1.998 174.122 176.094 0.043 0.000 0.963 50 V CA -1.236 61.124 62.300 0.101 0.000 1.003 50 V CB 1.017 32.898 31.823 0.097 0.000 1.251 50 V HN 0.413 nan 8.190 nan 0.000 0.520 51 P HA -0.059 nan 4.420 nan 0.000 0.220 51 P C 1.069 178.354 177.300 -0.024 0.000 1.148 51 P CA 1.160 64.264 63.100 0.006 0.000 0.803 51 P CB 0.343 32.048 31.700 0.010 0.000 0.782 52 N N -0.392 118.279 118.700 -0.049 0.000 2.216 52 N HA 0.018 4.752 4.740 -0.009 0.000 0.183 52 N C 1.916 177.385 175.510 -0.067 0.000 1.017 52 N CA 1.074 54.073 53.050 -0.084 0.000 0.861 52 N CB -0.536 37.869 38.487 -0.136 0.000 0.986 52 N HN 0.224 nan 8.380 nan 0.000 0.428 53 M N 0.515 120.099 119.600 -0.027 0.000 2.254 53 M HA 0.005 4.479 4.480 -0.009 0.000 0.265 53 M C 2.177 178.476 176.300 -0.001 0.000 1.066 53 M CA 0.828 56.132 55.300 0.007 0.000 1.123 53 M CB -0.158 32.476 32.600 0.056 0.000 1.388 53 M HN 0.101 nan 8.290 nan 0.000 0.425 54 A N 0.420 123.237 122.820 -0.005 0.000 1.902 54 A HA -0.193 4.121 4.320 -0.009 0.000 0.217 54 A C 2.093 179.669 177.584 -0.013 0.000 1.181 54 A CA 1.831 53.864 52.037 -0.008 0.000 0.623 54 A CB -0.468 18.530 19.000 -0.004 0.000 0.818 54 A HN 0.273 nan 8.150 nan 0.000 0.443 55 K N 0.399 120.786 120.400 -0.022 0.000 2.097 55 K HA -0.001 4.313 4.320 -0.009 0.000 0.206 55 K C 1.562 178.150 176.600 -0.020 0.000 1.049 55 K CA 1.508 57.780 56.287 -0.024 0.000 0.933 55 K CB -0.589 31.885 32.500 -0.043 0.000 0.717 55 K HN 0.527 nan 8.250 nan 0.000 0.442 56 I N -1.216 119.337 120.570 -0.027 0.000 2.226 56 I HA -0.107 4.058 4.170 -0.009 0.000 0.245 56 I C 1.183 177.314 176.117 0.023 0.000 1.100 56 I CA 1.437 62.743 61.300 0.011 0.000 1.374 56 I CB -0.059 37.953 38.000 0.020 0.000 1.057 56 I HN 0.491 nan 8.210 nan 0.000 0.413 57 G N -0.204 108.598 108.800 0.004 0.000 2.665 57 G HA2 -0.130 3.824 3.960 -0.009 0.000 0.220 57 G HA3 -0.130 3.824 3.960 -0.009 0.000 0.220 57 G C 0.519 175.409 174.900 -0.018 0.000 1.002 57 G CA -0.118 44.976 45.100 -0.011 0.000 0.893 57 G HN 0.136 nan 8.290 nan 0.000 0.586 58 L N 1.429 122.645 121.223 -0.012 0.000 2.043 58 L HA 0.177 4.511 4.340 -0.009 0.000 0.212 58 L C 2.396 179.245 176.870 -0.035 0.000 1.075 58 L CA 3.327 58.154 54.840 -0.021 0.000 0.752 58 L CB -0.449 41.603 42.059 -0.011 0.000 0.891 58 L HN 0.324 nan 8.230 nan 0.000 0.432 59 G N -1.491 107.290 108.800 -0.031 0.000 2.848 59 G HA2 -0.169 3.786 3.960 -0.009 0.000 0.208 59 G HA3 -0.169 3.786 3.960 -0.009 0.000 0.208 59 G C 1.087 175.959 174.900 -0.046 0.000 1.152 59 G CA 0.419 45.496 45.100 -0.038 0.000 0.789 59 G HN 0.454 nan 8.290 nan 0.000 0.531 60 N N 0.185 118.856 118.700 -0.048 0.000 2.325 60 N HA 0.122 4.857 4.740 -0.009 0.000 0.182 60 N C 0.733 176.204 175.510 -0.065 0.000 1.088 60 N CA -0.193 52.824 53.050 -0.055 0.000 0.879 60 N CB 0.499 38.954 38.487 -0.054 0.000 0.983 60 N HN 0.284 nan 8.380 nan 0.000 0.471 61 I N 2.908 123.436 120.570 -0.070 0.000 2.668 61 I HA 0.011 4.176 4.170 -0.009 0.000 0.285 61 I C -1.932 174.120 176.117 -0.110 0.000 1.168 61 I CA -1.270 59.974 61.300 -0.094 0.000 1.424 61 I CB 0.189 38.129 38.000 -0.100 0.000 1.377 61 I HN -0.216 nan 8.210 nan 0.000 0.560 62 P HA 0.222 nan 4.420 nan 0.000 0.267 62 P C -0.842 176.362 177.300 -0.159 0.000 1.205 62 P CA 0.094 63.117 63.100 -0.130 0.000 0.765 62 P CB 0.515 32.132 31.700 -0.138 0.000 0.828 63 R N 1.895 122.323 120.500 -0.120 0.000 2.707 63 R HA 0.214 4.548 4.340 -0.009 0.000 0.272 63 R C 0.369 176.623 176.300 -0.076 0.000 1.011 63 R CA -0.754 55.278 56.100 -0.113 0.000 0.893 63 R CB 1.458 31.700 30.300 -0.097 0.000 1.233 63 R HN 0.274 nan 8.270 nan 0.000 0.464 64 D N 0.453 120.818 120.400 -0.058 0.000 2.117 64 D HA -0.097 4.538 4.640 -0.009 0.000 0.197 64 D C 0.726 177.009 176.300 -0.029 0.000 0.987 64 D CA 1.797 55.778 54.000 -0.033 0.000 0.829 64 D CB 0.199 40.990 40.800 -0.014 0.000 0.961 64 D HN 0.578 nan 8.370 nan 0.000 0.460 65 T N -1.015 113.520 114.554 -0.031 0.000 2.848 65 T HA 0.506 4.850 4.350 -0.009 0.000 0.285 65 T C -2.935 171.743 174.700 -0.037 0.000 0.995 65 T CA -1.857 60.228 62.100 -0.026 0.000 0.970 65 T CB 2.940 71.801 68.868 -0.012 0.000 0.976 65 T HN -0.252 nan 8.240 nan 0.000 0.441 66 P HA 0.268 nan 4.420 nan 0.000 0.274 66 P C 0.012 177.290 177.300 -0.038 0.000 1.231 66 P CA -0.681 62.395 63.100 -0.040 0.000 0.790 66 P CB 0.647 32.327 31.700 -0.033 0.000 0.951 67 L N 2.211 123.408 121.223 -0.045 0.000 2.601 67 L HA -0.046 4.289 4.340 -0.009 0.000 0.277 67 L C 2.150 179.003 176.870 -0.029 0.000 1.219 67 L CA 0.247 55.062 54.840 -0.042 0.000 0.915 67 L CB -0.223 41.808 42.059 -0.046 0.000 1.160 67 L HN 0.562 nan 8.230 nan 0.000 0.494 68 K N 1.708 122.095 120.400 -0.022 0.000 2.103 68 K HA -0.155 4.160 4.320 -0.009 0.000 0.207 68 K C 1.362 177.953 176.600 -0.015 0.000 1.048 68 K CA 1.887 58.165 56.287 -0.015 0.000 0.930 68 K CB 0.144 32.639 32.500 -0.009 0.000 0.716 68 K HN 0.848 nan 8.250 nan 0.000 0.444 69 T N -2.616 111.929 114.554 -0.016 0.000 3.182 69 T HA 0.262 4.607 4.350 -0.009 0.000 0.277 69 T C -0.288 174.406 174.700 -0.009 0.000 1.013 69 T CA -0.688 61.404 62.100 -0.012 0.000 0.900 69 T CB 0.744 69.605 68.868 -0.013 0.000 1.098 69 T HN -0.122 nan 8.240 nan 0.000 0.543 70 V N 2.926 122.832 119.914 -0.014 0.000 2.320 70 V HA 0.415 4.529 4.120 -0.009 0.000 0.268 70 V C -2.573 173.510 176.094 -0.017 0.000 1.021 70 V CA -1.939 60.354 62.300 -0.012 0.000 0.813 70 V CB 0.676 32.490 31.823 -0.015 0.000 1.054 70 V HN 0.242 nan 8.190 nan 0.000 0.444 71 P HA 0.232 nan 4.420 nan 0.000 0.269 71 P C 0.216 177.503 177.300 -0.022 0.000 1.215 71 P CA 0.138 63.228 63.100 -0.017 0.000 0.780 71 P CB 0.633 32.326 31.700 -0.011 0.000 0.898 72 A N 1.548 124.351 122.820 -0.028 0.000 2.507 72 A HA 0.190 4.504 4.320 -0.009 0.000 0.235 72 A C 0.345 177.909 177.584 -0.034 0.000 1.070 72 A CA 0.368 52.383 52.037 -0.036 0.000 0.768 72 A CB -0.365 18.609 19.000 -0.043 0.000 1.011 72 A HN 0.516 nan 8.150 nan 0.000 0.502 73 E N 0.850 121.025 120.200 -0.041 0.000 2.141 73 E HA 0.261 4.606 4.350 -0.009 0.000 0.259 73 E C 0.126 176.678 176.600 -0.081 0.000 0.883 73 E CA -0.203 56.174 56.400 -0.037 0.000 0.744 73 E CB 0.302 29.990 29.700 -0.021 0.000 1.150 73 E HN 0.630 nan 8.360 nan 0.000 0.420 74 N N 2.631 121.257 118.700 -0.123 0.000 2.459 74 N HA -0.059 4.676 4.740 -0.009 0.000 0.181 74 N C -0.158 175.014 175.510 -0.562 0.000 1.046 74 N CA 0.508 53.376 53.050 -0.304 0.000 0.904 74 N CB 0.126 38.410 38.487 -0.338 0.000 0.964 74 N HN 0.465 nan 8.380 nan 0.000 0.444 75 H N 0.088 119.143 119.070 -0.025 0.000 2.336 75 H HA 0.251 4.804 4.556 -0.005 0.000 0.230 75 H C -2.442 172.871 175.328 -0.025 0.000 1.426 75 H CA -1.607 54.427 56.048 -0.024 0.000 1.359 75 H CB 0.520 30.272 29.762 -0.016 0.000 1.555 75 H HN 0.195 nan 8.280 nan 0.000 0.512 76 P HA 0.039 nan 4.420 nan 0.000 0.274 76 P C 1.108 178.424 177.300 0.026 0.000 1.237 76 P CA -0.167 62.933 63.100 -0.000 0.000 0.793 76 P CB 1.382 33.053 31.700 -0.048 0.000 0.977 77 T N -2.538 112.053 114.554 0.061 0.000 3.022 77 T HA 0.360 4.704 4.350 -0.009 0.000 0.250 77 T C 0.934 175.820 174.700 0.310 0.000 1.060 77 T CA 0.283 62.480 62.100 0.161 0.000 1.013 77 T CB -0.242 68.704 68.868 0.130 0.000 0.982 77 T HN 0.540 nan 8.240 nan 0.000 0.508 78 G N -0.506 108.419 108.800 0.207 0.000 3.176 78 G HA2 0.619 4.573 3.960 -0.009 0.000 0.272 78 G HA3 0.619 4.573 3.960 -0.009 0.000 0.272 78 G C -1.930 172.950 174.900 -0.033 0.000 1.349 78 G CA -1.143 44.149 45.100 0.320 0.000 0.953 78 G HN 0.224 nan 8.290 nan 0.000 0.559 79 Y N -0.477 119.904 120.300 0.134 0.000 2.377 79 Y HA 0.561 5.105 4.550 -0.011 0.000 0.339 79 Y C 0.443 176.328 175.900 -0.025 0.000 1.011 79 Y CA -0.623 57.457 58.100 -0.033 0.000 1.093 79 Y CB 2.291 40.656 38.460 -0.158 0.000 1.201 79 Y HN 0.453 nan 8.280 nan 0.000 0.455 80 V N -0.364 119.595 119.914 0.075 0.000 3.040 80 V HA 0.975 5.090 4.120 -0.009 0.000 0.312 80 V C -0.654 175.400 176.094 -0.067 0.000 1.115 80 V CA -0.348 61.949 62.300 -0.005 0.000 0.998 80 V CB 1.862 33.678 31.823 -0.012 0.000 1.042 80 V HN 0.826 nan 8.190 nan 0.000 0.433 81 T N 1.083 115.572 114.554 -0.109 0.000 2.661 81 T HA 0.516 4.860 4.350 -0.009 0.000 0.305 81 T C -1.768 172.854 174.700 -0.130 0.000 1.535 81 T CA -0.153 61.868 62.100 -0.132 0.000 1.000 81 T CB 1.809 70.576 68.868 -0.168 0.000 1.811 81 T HN 1.327 nan 8.240 nan 0.000 0.471 82 K N 1.054 121.367 120.400 -0.146 0.000 2.395 82 K HA 0.853 5.168 4.320 -0.009 0.000 0.247 82 K C -1.379 175.201 176.600 -0.033 0.000 0.973 82 K CA -1.042 55.178 56.287 -0.112 0.000 0.828 82 K CB 1.853 34.230 32.500 -0.205 0.000 1.272 82 K HN 0.455 nan 8.250 nan 0.000 0.439 83 L N 0.870 122.153 121.223 0.100 0.000 2.381 83 L HA 0.461 4.796 4.340 -0.009 0.000 0.268 83 L C -0.673 176.434 176.870 0.396 0.000 0.997 83 L CA -0.868 54.091 54.840 0.198 0.000 0.818 83 L CB 2.154 44.327 42.059 0.190 0.000 1.310 83 L HN 0.806 nan 8.230 nan 0.000 0.416 84 E N 2.020 122.379 120.200 0.266 0.000 2.166 84 E HA 0.223 4.567 4.350 -0.009 0.000 0.275 84 E C -1.039 175.556 176.600 -0.010 0.000 0.941 84 E CA -0.621 55.831 56.400 0.087 0.000 0.784 84 E CB 1.782 31.431 29.700 -0.084 0.000 1.115 84 E HN 0.554 nan 8.360 nan 0.000 0.399 85 E N 2.911 122.892 120.200 -0.364 0.000 2.316 85 E HA 0.087 4.431 4.350 -0.009 0.000 0.275 85 E C 0.153 176.594 176.600 -0.265 0.000 1.029 85 E CA -0.246 55.685 56.400 -0.781 0.000 0.871 85 E CB 1.259 30.402 29.700 -0.927 0.000 1.022 85 E HN 0.408 nan 8.360 nan 0.000 0.418 86 V N 2.554 122.371 119.914 -0.162 0.000 2.672 86 V HA -0.031 4.083 4.120 -0.009 0.000 0.242 86 V C 0.595 176.685 176.094 -0.006 0.000 1.059 86 V CA 0.399 62.683 62.300 -0.025 0.000 1.081 86 V CB 0.505 32.329 31.823 0.002 0.000 0.752 86 V HN 0.556 nan 8.190 nan 0.000 0.472 87 S N 0.673 116.365 115.700 -0.014 0.000 2.569 87 S HA 0.174 4.638 4.470 -0.009 0.000 0.274 87 S C 0.778 175.430 174.600 0.085 0.000 1.353 87 S CA -0.112 58.123 58.200 0.058 0.000 1.023 87 S CB 0.515 63.770 63.200 0.093 0.000 0.876 87 S HN 0.293 nan 8.310 nan 0.000 0.540 88 L N 1.641 122.943 121.223 0.132 0.000 2.645 88 L HA 0.252 4.587 4.340 -0.009 0.000 0.234 88 L C 1.075 178.138 176.870 0.322 0.000 1.165 88 L CA -0.255 54.715 54.840 0.217 0.000 0.944 88 L CB -0.903 41.219 42.059 0.104 0.000 1.149 88 L HN 0.644 nan 8.230 nan 0.000 0.446 89 G N 0.317 109.257 108.800 0.234 0.000 2.533 89 G HA2 0.481 4.435 3.960 -0.009 0.000 0.304 89 G HA3 0.481 4.435 3.960 -0.009 0.000 0.304 89 G C 0.071 175.011 174.900 0.066 0.000 1.263 89 G CA -0.458 44.784 45.100 0.237 0.000 0.964 89 G HN 0.240 nan 8.290 nan 0.000 0.479 90 K N -0.357 120.066 120.400 0.039 0.000 2.478 90 K HA 0.205 4.519 4.320 -0.009 0.000 0.205 90 K C -0.224 176.416 176.600 0.066 0.000 1.033 90 K CA -0.432 55.825 56.287 -0.050 0.000 1.091 90 K CB 0.430 32.799 32.500 -0.218 0.000 0.844 90 K HN 0.561 nan 8.250 nan 0.000 0.507 91 D N 0.651 121.113 120.400 0.104 0.000 2.383 91 D HA -0.079 4.556 4.640 -0.009 0.000 0.248 91 D C 0.571 176.966 176.300 0.158 0.000 1.170 91 D CA -0.235 53.828 54.000 0.105 0.000 0.977 91 D CB 1.611 42.427 40.800 0.027 0.000 1.120 91 D HN -0.045 nan 8.370 nan 0.000 0.481 92 T N -0.060 114.613 114.554 0.198 0.000 2.746 92 T HA -0.184 4.160 4.350 -0.009 0.000 0.267 92 T C 2.025 176.793 174.700 0.114 0.000 1.039 92 T CA 1.547 63.805 62.100 0.264 0.000 1.142 92 T CB -0.224 68.763 68.868 0.198 0.000 0.866 92 T HN 0.401 nan 8.240 nan 0.000 0.444 93 M N 0.358 119.826 119.600 -0.220 0.000 2.099 93 M HA -0.063 4.412 4.480 -0.009 0.000 0.262 93 M C 2.666 178.657 176.300 -0.515 0.000 1.067 93 M CA 1.921 56.857 55.300 -0.606 0.000 1.124 93 M CB -0.827 31.099 32.600 -1.122 0.000 1.353 93 M HN 0.245 nan 8.290 nan 0.000 0.410 94 T N 0.510 114.961 114.554 -0.173 0.000 2.665 94 T HA -0.148 4.197 4.350 -0.009 0.000 0.268 94 T C 1.790 176.623 174.700 0.221 0.000 1.035 94 T CA 1.775 63.924 62.100 0.083 0.000 1.151 94 T CB -0.865 68.106 68.868 0.172 0.000 0.862 94 T HN 0.656 nan 8.240 nan 0.000 0.438 95 G N 0.238 109.205 108.800 0.279 0.000 2.418 95 G HA2 -0.229 3.725 3.960 -0.009 0.000 0.217 95 G HA3 -0.229 3.725 3.960 -0.009 0.000 0.217 95 G C 1.271 176.420 174.900 0.416 0.000 1.158 95 G CA 0.873 46.232 45.100 0.431 0.000 0.771 95 G HN 0.531 nan 8.290 nan 0.000 0.545 96 H N -1.203 118.059 119.070 0.321 0.000 2.363 96 H HA 0.002 4.553 4.556 -0.008 0.000 0.301 96 H C 2.271 178.007 175.328 0.680 0.000 1.074 96 H CA 1.450 57.786 56.048 0.481 0.000 1.354 96 H CB -0.093 29.874 29.762 0.341 0.000 1.397 96 H HN 0.408 nan 8.280 nan 0.000 0.516 97 W N 1.284 122.759 121.300 0.291 0.000 2.342 97 W HA -0.112 4.542 4.660 -0.010 0.000 0.297 97 W C 2.470 179.167 176.519 0.297 0.000 1.213 97 W CA 1.331 58.824 57.345 0.246 0.000 1.251 97 W CB -0.757 28.752 29.460 0.082 0.000 1.136 97 W HN 0.351 nan 8.180 nan 0.000 0.526 98 E N 0.093 120.603 120.200 0.517 0.000 2.107 98 E HA -0.161 4.183 4.350 -0.009 0.000 0.191 98 E C 2.115 178.954 176.600 0.399 0.000 0.982 98 E CA 1.220 57.857 56.400 0.396 0.000 0.809 98 E CB -0.392 29.510 29.700 0.337 0.000 0.756 98 E HN 0.156 nan 8.360 nan 0.000 0.459 99 I N 0.687 121.527 120.570 0.451 0.000 2.335 99 I HA -0.252 3.912 4.170 -0.009 0.000 0.251 99 I C 1.862 178.128 176.117 0.248 0.000 1.129 99 I CA 0.788 62.282 61.300 0.323 0.000 1.402 99 I CB -0.020 38.132 38.000 0.255 0.000 1.069 99 I HN 0.264 nan 8.210 nan 0.000 0.424 100 M N -0.236 119.574 119.600 0.350 0.000 2.453 100 M HA 0.228 4.703 4.480 -0.009 0.000 0.239 100 M C 1.276 177.666 176.300 0.150 0.000 1.151 100 M CA 0.536 55.969 55.300 0.221 0.000 0.989 100 M CB -0.041 32.765 32.600 0.343 0.000 1.548 100 M HN 0.413 nan 8.290 nan 0.000 0.479 101 G N 0.728 109.631 108.800 0.171 0.000 2.168 101 G HA2 -0.152 3.802 3.960 -0.009 0.000 0.197 101 G HA3 -0.152 3.802 3.960 -0.009 0.000 0.197 101 G C -0.031 174.930 174.900 0.101 0.000 0.997 101 G CA -0.497 44.666 45.100 0.106 0.000 0.658 101 G HN 0.386 nan 8.290 nan 0.000 0.513 102 L N 0.505 121.812 121.223 0.140 0.000 2.379 102 L HA 0.559 4.893 4.340 -0.009 0.000 0.269 102 L C 0.158 177.150 176.870 0.203 0.000 1.084 102 L CA -1.074 53.834 54.840 0.113 0.000 0.802 102 L CB 1.332 43.381 42.059 -0.017 0.000 1.175 102 L HN 0.115 nan 8.230 nan 0.000 0.448 103 N N 2.363 121.200 118.700 0.229 0.000 2.501 103 N HA 0.351 5.086 4.740 -0.009 0.000 0.245 103 N C -1.093 174.628 175.510 0.352 0.000 0.974 103 N CA -0.383 52.804 53.050 0.228 0.000 0.941 103 N CB 0.706 39.286 38.487 0.155 0.000 1.122 103 N HN 0.355 nan 8.380 nan 0.000 0.507 104 I N 2.677 123.442 120.570 0.325 0.000 2.297 104 I HA 0.164 4.329 4.170 -0.009 0.000 0.291 104 I C 1.440 177.647 176.117 0.150 0.000 1.033 104 I CA -0.109 61.398 61.300 0.345 0.000 1.253 104 I CB 1.253 39.456 38.000 0.339 0.000 1.396 104 I HN 0.608 nan 8.210 nan 0.000 0.476 105 T N 0.720 115.312 114.554 0.064 0.000 3.054 105 T HA 0.279 4.623 4.350 -0.009 0.000 0.255 105 T C 0.543 175.208 174.700 -0.058 0.000 1.035 105 T CA -0.026 62.076 62.100 0.003 0.000 0.941 105 T CB 0.070 68.931 68.868 -0.011 0.000 1.026 105 T HN 0.289 nan 8.240 nan 0.000 0.533 106 E N 3.405 123.536 120.200 -0.115 0.000 2.546 106 E HA 0.325 4.670 4.350 -0.009 0.000 0.227 106 E C -2.777 173.686 176.600 -0.229 0.000 1.009 106 E CA -2.355 53.943 56.400 -0.171 0.000 0.813 106 E CB 1.409 30.972 29.700 -0.228 0.000 1.269 106 E HN 0.397 nan 8.360 nan 0.000 0.432 107 P HA 0.123 nan 4.420 nan 0.000 0.271 107 P C -0.085 177.119 177.300 -0.161 0.000 1.216 107 P CA -0.286 62.749 63.100 -0.108 0.000 0.776 107 P CB 0.421 32.142 31.700 0.035 0.000 0.881 108 F N 1.124 121.056 119.950 -0.030 0.000 2.607 108 F HA 0.003 4.524 4.527 -0.010 0.000 0.374 108 F C 1.537 177.292 175.800 -0.075 0.000 1.104 108 F CA 0.766 58.739 58.000 -0.046 0.000 1.296 108 F CB -0.056 38.894 39.000 -0.084 0.000 1.085 108 F HN 0.177 nan 8.300 nan 0.000 0.584 109 D N 1.452 121.894 120.400 0.071 0.000 2.304 109 D HA 0.186 4.821 4.640 -0.009 0.000 0.250 109 D C 0.197 176.303 176.300 -0.324 0.000 1.107 109 D CA 0.106 53.983 54.000 -0.206 0.000 0.885 109 D CB 1.390 41.999 40.800 -0.319 0.000 1.192 109 D HN 0.539 nan 8.370 nan 0.000 0.436 110 T N -1.417 112.832 114.554 -0.507 0.000 2.940 110 T HA 0.636 4.981 4.350 -0.009 0.000 0.288 110 T C -0.406 173.826 174.700 -0.781 0.000 1.033 110 T CA -0.810 60.991 62.100 -0.500 0.000 1.033 110 T CB 0.972 69.616 68.868 -0.373 0.000 1.079 110 T HN 0.181 nan 8.240 nan 0.000 0.496 111 F N 0.748 120.462 119.950 -0.394 0.000 2.710 111 F HA 0.382 4.903 4.527 -0.009 0.000 0.345 111 F C 0.200 175.769 175.800 -0.384 0.000 1.362 111 F CA -1.497 56.294 58.000 -0.348 0.000 1.175 111 F CB 0.228 38.905 39.000 -0.538 0.000 1.561 111 F HN 0.707 nan 8.300 nan 0.000 0.593 112 W N 0.181 121.462 121.300 -0.032 0.000 2.350 112 W HA -0.131 4.523 4.660 -0.009 0.000 0.289 112 W C 1.393 177.898 176.519 -0.024 0.000 1.215 112 W CA 0.904 58.229 57.345 -0.034 0.000 1.236 112 W CB -0.053 29.390 29.460 -0.029 0.000 1.130 112 W HN 0.192 nan 8.180 nan 0.000 0.541 113 N N -0.133 118.674 118.700 0.180 0.000 2.279 113 N HA 0.275 5.010 4.740 -0.009 0.000 0.226 113 N C 0.623 176.150 175.510 0.029 0.000 1.126 113 N CA 1.056 54.169 53.050 0.104 0.000 0.846 113 N CB 0.344 38.896 38.487 0.108 0.000 1.050 113 N HN 0.120 nan 8.380 nan 0.000 0.502 114 G N 0.790 109.545 108.800 -0.074 0.000 2.757 114 G HA2 -0.230 3.725 3.960 -0.009 0.000 0.638 114 G HA3 -0.230 3.725 3.960 -0.009 0.000 0.638 114 G C -0.758 173.908 174.900 -0.390 0.000 1.344 114 G CA -0.965 43.971 45.100 -0.273 0.000 0.855 114 G HN 0.149 nan 8.290 nan 0.000 0.537 115 F N 2.096 121.933 119.950 -0.189 0.000 2.459 115 F HA 0.455 4.977 4.527 -0.009 0.000 0.346 115 F C -0.550 175.140 175.800 -0.183 0.000 1.128 115 F CA -0.718 57.023 58.000 -0.432 0.000 1.268 115 F CB 0.736 39.447 39.000 -0.481 0.000 1.161 115 F HN 0.403 nan 8.300 nan 0.000 0.583 116 P HA 0.029 nan 4.420 nan 0.000 0.274 116 P C 0.373 177.700 177.300 0.045 0.000 1.246 116 P CA -0.233 62.910 63.100 0.072 0.000 0.795 116 P CB 0.874 32.644 31.700 0.116 0.000 1.006 117 E N 0.587 120.813 120.200 0.044 0.000 2.130 117 E HA -0.232 4.113 4.350 -0.009 0.000 0.196 117 E C 1.627 178.242 176.600 0.025 0.000 0.998 117 E CA 1.356 57.776 56.400 0.032 0.000 0.806 117 E CB -0.125 29.594 29.700 0.031 0.000 0.738 117 E HN 0.581 nan 8.360 nan 0.000 0.459 118 E N -0.013 120.202 120.200 0.025 0.000 2.077 118 E HA -0.170 4.174 4.350 -0.009 0.000 0.193 118 E C 2.102 178.703 176.600 0.001 0.000 0.989 118 E CA 0.686 57.097 56.400 0.018 0.000 0.800 118 E CB 0.096 29.808 29.700 0.020 0.000 0.746 118 E HN 0.171 nan 8.360 nan 0.000 0.452 119 I N 1.168 121.723 120.570 -0.024 0.000 2.193 119 I HA -0.234 3.931 4.170 -0.009 0.000 0.240 119 I C 2.447 178.532 176.117 -0.053 0.000 1.084 119 I CA 0.661 61.912 61.300 -0.081 0.000 1.365 119 I CB -0.782 37.113 38.000 -0.175 0.000 1.064 119 I HN 0.192 nan 8.210 nan 0.000 0.410 120 I N 0.531 121.087 120.570 -0.023 0.000 2.142 120 I HA -0.261 3.904 4.170 -0.009 0.000 0.240 120 I C 2.857 178.985 176.117 0.019 0.000 1.078 120 I CA 1.366 62.665 61.300 -0.001 0.000 1.343 120 I CB -1.503 36.510 38.000 0.020 0.000 1.046 120 I HN 0.180 nan 8.210 nan 0.000 0.405 121 S N 0.461 116.175 115.700 0.024 0.000 2.374 121 S HA -0.238 4.227 4.470 -0.009 0.000 0.227 121 S C 2.050 176.681 174.600 0.051 0.000 1.037 121 S CA 1.618 59.836 58.200 0.031 0.000 1.024 121 S CB -0.086 63.130 63.200 0.027 0.000 0.861 121 S HN 0.380 nan 8.310 nan 0.000 0.456 122 K N 0.220 120.664 120.400 0.074 0.000 2.057 122 K HA 0.006 4.321 4.320 -0.009 0.000 0.207 122 K C 2.025 178.754 176.600 0.216 0.000 1.049 122 K CA 1.668 58.045 56.287 0.150 0.000 0.931 122 K CB -0.287 32.318 32.500 0.175 0.000 0.714 122 K HN 0.437 nan 8.250 nan 0.000 0.440 123 I N 1.062 121.744 120.570 0.187 0.000 2.315 123 I HA -0.230 3.934 4.170 -0.009 0.000 0.248 123 I C 2.063 178.251 176.117 0.117 0.000 1.117 123 I CA 1.192 62.612 61.300 0.201 0.000 1.404 123 I CB -0.204 37.857 38.000 0.100 0.000 1.071 123 I HN 0.213 nan 8.210 nan 0.000 0.419 124 E N 1.198 121.436 120.200 0.062 0.000 2.051 124 E HA -0.260 4.085 4.350 -0.009 0.000 0.192 124 E C 2.584 179.186 176.600 0.004 0.000 0.991 124 E CA 1.823 58.237 56.400 0.023 0.000 0.799 124 E CB -0.187 29.520 29.700 0.013 0.000 0.748 124 E HN 0.520 nan 8.360 nan 0.000 0.449 125 K N 1.006 121.416 120.400 0.017 0.000 2.057 125 K HA -0.145 4.170 4.320 -0.009 0.000 0.206 125 K C 1.683 178.255 176.600 -0.047 0.000 1.050 125 K CA 1.410 57.691 56.287 -0.011 0.000 0.935 125 K CB -1.204 31.302 32.500 0.009 0.000 0.715 125 K HN 0.142 nan 8.250 nan 0.000 0.439 126 F N 2.379 122.187 119.950 -0.235 0.000 2.102 126 F HA -0.191 4.331 4.527 -0.009 0.000 0.298 126 F C 2.614 178.266 175.800 -0.246 0.000 1.105 126 F CA 2.533 60.298 58.000 -0.390 0.000 1.239 126 F CB -0.229 38.247 39.000 -0.873 0.000 0.991 126 F HN 0.282 nan 8.300 nan 0.000 0.474 127 S N -0.638 114.942 115.700 -0.200 0.000 2.446 127 S HA 0.192 4.656 4.470 -0.009 0.000 0.225 127 S C 1.883 176.360 174.600 -0.204 0.000 1.016 127 S CA 0.566 58.625 58.200 -0.234 0.000 0.943 127 S CB -0.584 62.593 63.200 -0.038 0.000 0.786 127 S HN 0.992 nan 8.310 nan 0.000 0.508 128 G N 1.216 109.927 108.800 -0.148 0.000 2.148 128 G HA2 -0.261 3.693 3.960 -0.009 0.000 0.254 128 G HA3 -0.261 3.693 3.960 -0.009 0.000 0.254 128 G C 0.030 174.885 174.900 -0.076 0.000 0.981 128 G CA 0.227 45.260 45.100 -0.111 0.000 0.670 128 G HN 0.636 nan 8.290 nan 0.000 0.528 129 R N -0.169 120.295 120.500 -0.060 0.000 2.670 129 R HA 0.496 4.831 4.340 -0.009 0.000 0.289 129 R C -0.089 176.197 176.300 -0.024 0.000 0.965 129 R CA -1.038 55.037 56.100 -0.041 0.000 0.899 129 R CB 1.284 31.560 30.300 -0.040 0.000 1.173 129 R HN -0.030 nan 8.270 nan 0.000 0.456 130 K N 1.575 121.962 120.400 -0.020 0.000 2.237 130 K HA 0.237 4.552 4.320 -0.009 0.000 0.270 130 K C -0.178 176.413 176.600 -0.015 0.000 1.015 130 K CA -0.375 55.903 56.287 -0.014 0.000 0.949 130 K CB 1.396 33.889 32.500 -0.012 0.000 0.976 130 K HN 0.241 nan 8.250 nan 0.000 0.472 131 V N 3.791 123.697 119.914 -0.014 0.000 2.481 131 V HA 0.256 4.370 4.120 -0.009 0.000 0.286 131 V C 0.721 176.787 176.094 -0.046 0.000 1.042 131 V CA -0.757 61.529 62.300 -0.023 0.000 0.928 131 V CB 1.164 32.980 31.823 -0.011 0.000 0.986 131 V HN 0.558 nan 8.190 nan 0.000 0.462 132 I N 5.520 126.037 120.570 -0.088 0.000 2.471 132 I HA 0.123 4.288 4.170 -0.009 0.000 0.294 132 I C 1.440 177.444 176.117 -0.188 0.000 1.123 132 I CA -0.318 60.886 61.300 -0.160 0.000 1.336 132 I CB 0.391 38.220 38.000 -0.286 0.000 1.430 132 I HN 0.608 nan 8.210 nan 0.000 0.533 133 R N 3.819 124.256 120.500 -0.106 0.000 2.127 133 R HA -0.173 4.162 4.340 -0.009 0.000 0.238 133 R C 1.594 177.847 176.300 -0.077 0.000 1.134 133 R CA 1.343 57.405 56.100 -0.063 0.000 0.975 133 R CB -0.314 29.974 30.300 -0.019 0.000 0.865 133 R HN 0.527 nan 8.270 nan 0.000 0.447 134 E N -0.641 119.484 120.200 -0.125 0.000 2.338 134 E HA -0.008 4.336 4.350 -0.009 0.000 0.197 134 E C 1.376 177.891 176.600 -0.141 0.000 1.007 134 E CA 1.161 57.527 56.400 -0.057 0.000 0.849 134 E CB 0.002 29.761 29.700 0.097 0.000 0.774 134 E HN 0.348 nan 8.360 nan 0.000 0.506 135 A N 0.721 123.258 122.820 -0.472 0.000 2.267 135 A HA 0.050 4.365 4.320 -0.009 0.000 0.213 135 A C 1.035 178.608 177.584 -0.019 0.000 1.192 135 A CA -0.187 51.616 52.037 -0.391 0.000 0.851 135 A CB -0.122 18.383 19.000 -0.825 0.000 0.881 135 A HN 0.088 nan 8.150 nan 0.000 0.494 136 N N 1.789 120.481 118.700 -0.013 0.000 2.739 136 N HA 0.202 4.937 4.740 -0.009 0.000 0.266 136 N C -0.379 175.147 175.510 0.027 0.000 1.168 136 N CA 0.134 53.210 53.050 0.043 0.000 1.055 136 N CB -0.474 38.032 38.487 0.031 0.000 1.393 136 N HN 0.604 nan 8.380 nan 0.000 0.514 137 K N 0.448 120.891 120.400 0.072 0.000 2.842 137 K HA 0.380 4.695 4.320 -0.009 0.000 0.293 137 K C -3.418 173.241 176.600 0.099 0.000 1.068 137 K CA -1.363 54.950 56.287 0.043 0.000 0.827 137 K CB 0.132 32.685 32.500 0.088 0.000 1.524 137 K HN -0.100 nan 8.250 nan 0.000 0.368 138 P HA 0.150 nan 4.420 nan 0.000 0.268 138 P C -1.569 175.796 177.300 0.109 0.000 1.204 138 P CA 0.414 63.541 63.100 0.045 0.000 0.768 138 P CB -0.056 31.649 31.700 0.009 0.000 0.842 139 Y N 0.137 120.483 120.300 0.076 0.000 2.465 139 Y HA 0.173 4.718 4.550 -0.009 0.000 0.323 139 Y C -0.087 175.801 175.900 -0.020 0.000 1.191 139 Y CA -0.833 57.278 58.100 0.019 0.000 1.082 139 Y CB 1.496 39.936 38.460 -0.033 0.000 1.334 139 Y HN 0.314 nan 8.280 nan 0.000 0.449 140 S N 2.089 117.912 115.700 0.205 0.000 2.533 140 S HA 0.156 4.621 4.470 -0.009 0.000 0.282 140 S C 1.303 175.871 174.600 -0.052 0.000 1.304 140 S CA 0.261 58.515 58.200 0.091 0.000 1.063 140 S CB 1.273 64.511 63.200 0.063 0.000 0.881 140 S HN 1.073 nan 8.310 nan 0.000 0.493 141 G N 3.317 112.078 108.800 -0.064 0.000 2.507 141 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.221 141 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.221 141 G C 1.209 175.966 174.900 -0.237 0.000 1.119 141 G CA 1.445 46.424 45.100 -0.201 0.000 0.751 141 G HN 0.753 nan 8.290 nan 0.000 0.574 142 T N 0.926 115.408 114.554 -0.119 0.000 2.852 142 T HA 0.224 4.568 4.350 -0.009 0.000 0.256 142 T C 2.858 177.499 174.700 -0.099 0.000 1.038 142 T CA 1.167 63.209 62.100 -0.096 0.000 1.141 142 T CB -0.304 68.545 68.868 -0.031 0.000 0.869 142 T HN 0.352 nan 8.240 nan 0.000 0.439 143 A N 0.774 123.575 122.820 -0.032 0.000 1.933 143 A HA -0.030 4.285 4.320 -0.009 0.000 0.218 143 A C 2.511 180.039 177.584 -0.094 0.000 1.175 143 A CA 1.230 53.288 52.037 0.035 0.000 0.628 143 A CB -1.059 18.065 19.000 0.206 0.000 0.814 143 A HN 0.332 nan 8.150 nan 0.000 0.444 144 V N -0.035 119.677 119.914 -0.337 0.000 2.358 144 V HA -0.213 3.902 4.120 -0.009 0.000 0.246 144 V C 2.872 178.728 176.094 -0.398 0.000 1.047 144 V CA 2.071 63.968 62.300 -0.672 0.000 1.035 144 V CB -0.382 30.796 31.823 -1.075 0.000 0.658 144 V HN 0.624 nan 8.190 nan 0.000 0.452 145 I N -0.689 119.610 120.570 -0.452 0.000 2.286 145 I HA -0.238 3.926 4.170 -0.009 0.000 0.248 145 I C 2.238 178.107 176.117 -0.413 0.000 1.115 145 I CA 2.733 63.653 61.300 -0.632 0.000 1.392 145 I CB -1.243 36.248 38.000 -0.848 0.000 1.065 145 I HN 0.427 nan 8.210 nan 0.000 0.418 146 D N 0.276 120.595 120.400 -0.136 0.000 2.123 146 D HA -0.135 4.500 4.640 -0.009 0.000 0.200 146 D C 1.870 178.155 176.300 -0.025 0.000 0.976 146 D CA 1.604 55.648 54.000 0.074 0.000 0.831 146 D CB -0.357 40.473 40.800 0.049 0.000 0.974 146 D HN 0.595 nan 8.370 nan 0.000 0.469 147 D N -0.758 119.534 120.400 -0.179 0.000 2.149 147 D HA -0.056 4.579 4.640 -0.009 0.000 0.201 147 D C 1.281 177.220 176.300 -0.601 0.000 0.972 147 D CA 0.730 54.481 54.000 -0.414 0.000 0.835 147 D CB -0.047 40.421 40.800 -0.554 0.000 0.966 147 D HN 0.265 nan 8.370 nan 0.000 0.476 148 F N -0.608 119.271 119.950 -0.117 0.000 2.767 148 F HA 0.318 4.839 4.527 -0.009 0.000 0.323 148 F C 2.190 177.954 175.800 -0.061 0.000 1.091 148 F CA -0.302 57.647 58.000 -0.085 0.000 1.192 148 F CB 0.042 38.965 39.000 -0.128 0.000 1.056 148 F HN -0.113 nan 8.300 nan 0.000 0.571 149 G N 2.117 110.924 108.800 0.011 0.000 2.491 149 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.218 149 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.218 149 G C -0.610 174.392 174.900 0.171 0.000 1.180 149 G CA 1.020 46.099 45.100 -0.035 0.000 0.774 149 G HN 0.171 nan 8.290 nan 0.000 0.562 150 P HA -0.165 nan 4.420 nan 0.000 0.215 150 P C 1.855 179.234 177.300 0.132 0.000 1.163 150 P CA 1.593 64.822 63.100 0.214 0.000 0.894 150 P CB -0.145 31.648 31.700 0.154 0.000 0.791 151 R N 0.059 120.633 120.500 0.123 0.000 2.091 151 R HA -0.218 4.116 4.340 -0.009 0.000 0.238 151 R C 2.478 178.834 176.300 0.092 0.000 1.136 151 R CA 1.893 58.061 56.100 0.113 0.000 0.959 151 R CB -0.691 29.710 30.300 0.169 0.000 0.856 151 R HN 0.160 nan 8.270 nan 0.000 0.437 152 Q N 0.000 119.864 119.800 0.106 0.000 2.170 152 Q HA -0.169 4.166 4.340 -0.009 0.000 0.203 152 Q C 1.964 177.979 176.000 0.026 0.000 0.976 152 Q CA 1.822 57.668 55.803 0.071 0.000 0.858 152 Q CB 0.006 28.807 28.738 0.105 0.000 0.907 152 Q HN 0.443 nan 8.270 nan 0.000 0.433 153 M N -0.130 119.487 119.600 0.029 0.000 2.296 153 M HA -0.127 4.348 4.480 -0.009 0.000 0.265 153 M C 1.531 177.806 176.300 -0.041 0.000 1.064 153 M CA 1.360 56.628 55.300 -0.054 0.000 1.109 153 M CB 0.098 32.674 32.600 -0.040 0.000 1.396 153 M HN 0.218 nan 8.290 nan 0.000 0.430 154 E N -0.574 119.626 120.200 -0.000 0.000 2.086 154 E HA -0.085 4.260 4.350 -0.009 0.000 0.190 154 E C 1.938 178.534 176.600 -0.006 0.000 0.975 154 E CA 1.712 58.111 56.400 -0.001 0.000 0.813 154 E CB 0.005 29.716 29.700 0.017 0.000 0.768 154 E HN 0.542 nan 8.360 nan 0.000 0.457 155 T N -3.323 111.232 114.554 0.002 0.000 3.022 155 T HA 0.283 4.628 4.350 -0.009 0.000 0.250 155 T C 1.632 176.325 174.700 -0.013 0.000 1.060 155 T CA 0.424 62.524 62.100 -0.001 0.000 1.013 155 T CB 0.760 69.635 68.868 0.012 0.000 0.982 155 T HN 0.272 nan 8.240 nan 0.000 0.508 156 G N 1.530 110.319 108.800 -0.019 0.000 2.189 156 G HA2 -0.275 3.680 3.960 -0.009 0.000 0.267 156 G HA3 -0.275 3.680 3.960 -0.009 0.000 0.267 156 G C -0.132 174.755 174.900 -0.021 0.000 0.975 156 G CA 0.333 45.415 45.100 -0.030 0.000 0.644 156 G HN 0.686 nan 8.290 nan 0.000 0.537 157 E N -0.300 119.895 120.200 -0.008 0.000 2.418 157 E HA 0.419 4.764 4.350 -0.009 0.000 0.261 157 E C 0.916 177.514 176.600 -0.003 0.000 1.070 157 E CA -0.240 56.156 56.400 -0.008 0.000 0.931 157 E CB 0.563 30.261 29.700 -0.004 0.000 0.954 157 E HN 0.385 nan 8.360 nan 0.000 0.439 158 L N 2.712 123.931 121.223 -0.007 0.000 2.395 158 L HA 0.283 4.617 4.340 -0.009 0.000 0.269 158 L C 0.076 176.947 176.870 0.001 0.000 1.133 158 L CA -0.234 54.609 54.840 0.005 0.000 0.812 158 L CB 0.465 42.527 42.059 0.005 0.000 1.125 158 L HN 0.387 nan 8.230 nan 0.000 0.452 159 I N 4.301 124.892 120.570 0.033 0.000 2.330 159 I HA 0.332 4.497 4.170 -0.009 0.000 0.286 159 I C -0.380 175.803 176.117 0.110 0.000 1.025 159 I CA -0.047 61.270 61.300 0.029 0.000 1.197 159 I CB 0.827 38.854 38.000 0.045 0.000 1.358 159 I HN 0.393 nan 8.210 nan 0.000 0.467 160 I N 7.833 128.453 120.570 0.084 0.000 2.389 160 I HA 0.385 4.550 4.170 -0.009 0.000 0.288 160 I C -0.708 175.537 176.117 0.214 0.000 0.999 160 I CA -0.767 60.597 61.300 0.106 0.000 1.129 160 I CB 1.146 39.173 38.000 0.044 0.000 1.288 160 I HN 0.478 nan 8.210 nan 0.000 0.444 161 Y N 3.267 123.635 120.300 0.112 0.000 2.677 161 Y HA 0.828 5.373 4.550 -0.009 0.000 0.334 161 Y C -0.495 175.501 175.900 0.160 0.000 1.154 161 Y CA -0.857 57.306 58.100 0.106 0.000 1.070 161 Y CB 1.843 40.333 38.460 0.049 0.000 1.294 161 Y HN 0.403 nan 8.280 nan 0.000 0.475 162 T N -0.163 114.482 114.554 0.151 0.000 2.626 162 T HA 0.829 5.173 4.350 -0.009 0.000 0.279 162 T C -1.024 173.703 174.700 0.045 0.000 0.983 162 T CA -0.081 62.018 62.100 -0.002 0.000 1.059 162 T CB 1.135 69.884 68.868 -0.198 0.000 1.396 162 T HN 1.045 nan 8.240 nan 0.000 0.519 163 S N -0.512 115.123 115.700 -0.109 0.000 2.819 163 S HA 0.687 5.152 4.470 -0.009 0.000 0.299 163 S C 1.215 175.548 174.600 -0.444 0.000 1.192 163 S CA -0.219 57.878 58.200 -0.172 0.000 0.847 163 S CB 0.593 63.743 63.200 -0.083 0.000 1.224 163 S HN 0.964 nan 8.310 nan 0.000 0.537 164 A N -0.095 122.411 122.820 -0.523 0.000 2.125 164 A HA 0.064 4.378 4.320 -0.009 0.000 0.219 164 A C 0.087 177.336 177.584 -0.558 0.000 1.156 164 A CA 1.263 52.819 52.037 -0.801 0.000 0.671 164 A CB -0.961 17.604 19.000 -0.724 0.000 0.794 164 A HN 0.694 nan 8.150 nan 0.000 0.459 165 D N -0.329 119.862 120.400 -0.348 0.000 2.340 165 D HA 0.367 5.001 4.640 -0.009 0.000 0.251 165 D C -2.454 173.731 176.300 -0.192 0.000 1.080 165 D CA -1.862 52.001 54.000 -0.229 0.000 0.971 165 D CB 0.231 40.942 40.800 -0.149 0.000 1.137 165 D HN 0.000 nan 8.370 nan 0.000 0.475 166 P HA 0.091 nan 4.420 nan 0.000 0.237 166 P C -0.936 176.369 177.300 0.008 0.000 1.788 166 P CA -0.025 63.059 63.100 -0.028 0.000 1.061 166 P CB -0.033 31.650 31.700 -0.029 0.000 1.967 167 V N 3.234 123.170 119.914 0.038 0.000 2.789 167 V HA 0.403 4.517 4.120 -0.009 0.000 0.311 167 V C -0.031 176.131 176.094 0.113 0.000 1.073 167 V CA -0.944 61.368 62.300 0.019 0.000 0.921 167 V CB 2.933 34.727 31.823 -0.050 0.000 1.009 167 V HN 0.222 nan 8.190 nan 0.000 0.426 168 L N 4.237 125.462 121.223 0.004 0.000 2.319 168 L HA 0.604 4.939 4.340 -0.009 0.000 0.281 168 L C -0.548 176.204 176.870 -0.197 0.000 1.005 168 L CA -0.097 54.679 54.840 -0.106 0.000 0.828 168 L CB 1.350 43.097 42.059 -0.519 0.000 1.227 168 L HN 0.719 nan 8.230 nan 0.000 0.415 169 Q N 6.342 125.935 119.800 -0.345 0.000 2.337 169 Q HA 0.542 4.877 4.340 -0.009 0.000 0.266 169 Q C -1.141 174.654 176.000 -0.342 0.000 1.023 169 Q CA -0.659 54.876 55.803 -0.447 0.000 0.829 169 Q CB 3.072 31.294 28.738 -0.861 0.000 1.306 169 Q HN 0.626 nan 8.270 nan 0.000 0.449 170 I N 1.840 122.353 120.570 -0.095 0.000 2.382 170 I HA 0.438 4.602 4.170 -0.009 0.000 0.285 170 I C -0.384 175.810 176.117 0.129 0.000 1.007 170 I CA -0.755 60.558 61.300 0.022 0.000 1.142 170 I CB 1.507 39.513 38.000 0.011 0.000 1.289 170 I HN 0.584 nan 8.210 nan 0.000 0.453 171 A N 5.575 128.534 122.820 0.232 0.000 2.301 171 A HA 0.879 5.193 4.320 -0.009 0.000 0.298 171 A C -0.146 177.583 177.584 0.242 0.000 1.185 171 A CA -0.305 51.907 52.037 0.290 0.000 0.830 171 A CB 0.817 19.987 19.000 0.283 0.000 1.112 171 A HN 0.837 nan 8.150 nan 0.000 0.508 172 A N 2.273 125.194 122.820 0.168 0.000 2.456 172 A HA 0.535 4.850 4.320 -0.009 0.000 0.288 172 A C -0.750 176.572 177.584 -0.437 0.000 1.042 172 A CA -0.570 51.436 52.037 -0.052 0.000 0.738 172 A CB 0.567 19.536 19.000 -0.052 0.000 1.266 172 A HN 0.974 nan 8.150 nan 0.000 0.407 173 H N 2.130 120.712 119.070 -0.813 0.000 2.929 173 H HA 0.116 4.667 4.556 -0.009 0.000 0.317 173 H C 0.943 176.001 175.328 -0.450 0.000 1.031 173 H CA 0.876 56.322 56.048 -1.004 0.000 1.466 173 H CB 0.877 30.218 29.762 -0.701 0.000 1.482 173 H HN 0.850 nan 8.280 nan 0.000 0.561 174 E N 2.746 122.831 120.200 -0.191 0.000 2.267 174 E HA -0.201 4.143 4.350 -0.009 0.000 0.197 174 E C 0.919 177.535 176.600 0.027 0.000 0.998 174 E CA 1.223 57.576 56.400 -0.077 0.000 0.830 174 E CB 0.239 29.879 29.700 -0.100 0.000 0.751 174 E HN 0.639 nan 8.360 nan 0.000 0.491 175 D N -0.580 119.933 120.400 0.189 0.000 2.317 175 D HA -0.055 4.579 4.640 -0.009 0.000 0.211 175 D C 1.428 177.694 176.300 -0.056 0.000 0.966 175 D CA 0.400 54.424 54.000 0.041 0.000 0.876 175 D CB 0.548 41.361 40.800 0.021 0.000 0.927 175 D HN -0.055 nan 8.370 nan 0.000 0.519 176 V N -0.381 119.484 119.914 -0.083 0.000 3.473 176 V HA 0.305 4.420 4.120 -0.009 0.000 0.253 176 V C 0.218 176.261 176.094 -0.085 0.000 1.340 176 V CA 0.075 62.312 62.300 -0.105 0.000 1.103 176 V CB 0.890 32.621 31.823 -0.153 0.000 0.881 176 V HN 0.025 nan 8.190 nan 0.000 0.451 177 I N 2.283 122.801 120.570 -0.087 0.000 2.390 177 I HA 0.366 4.530 4.170 -0.009 0.000 0.283 177 I C -2.562 173.486 176.117 -0.115 0.000 1.016 177 I CA -1.887 59.356 61.300 -0.095 0.000 1.151 177 I CB 1.732 39.676 38.000 -0.094 0.000 1.293 177 I HN 0.093 nan 8.210 nan 0.000 0.458 178 P HA 0.083 nan 4.420 nan 0.000 0.265 178 P C 1.065 178.249 177.300 -0.194 0.000 1.193 178 P CA -0.066 62.960 63.100 -0.124 0.000 0.765 178 P CB 0.816 32.459 31.700 -0.095 0.000 0.823 179 L N 1.706 122.778 121.223 -0.251 0.000 2.051 179 L HA -0.265 4.069 4.340 -0.009 0.000 0.214 179 L C 1.560 178.062 176.870 -0.613 0.000 1.076 179 L CA 1.817 56.359 54.840 -0.496 0.000 0.758 179 L CB -0.542 41.254 42.059 -0.438 0.000 0.890 179 L HN 0.404 nan 8.230 nan 0.000 0.433 180 D N -0.607 119.630 120.400 -0.272 0.000 2.149 180 D HA -0.225 4.409 4.640 -0.009 0.000 0.198 180 D C 2.057 178.321 176.300 -0.060 0.000 0.990 180 D CA 1.165 55.112 54.000 -0.089 0.000 0.839 180 D CB 0.039 40.839 40.800 0.000 0.000 0.948 180 D HN 0.400 nan 8.370 nan 0.000 0.460 181 E N -0.226 119.910 120.200 -0.106 0.000 2.072 181 E HA -0.134 4.211 4.350 -0.009 0.000 0.190 181 E C 2.069 178.638 176.600 -0.051 0.000 0.982 181 E CA 0.213 56.573 56.400 -0.065 0.000 0.803 181 E CB -0.073 29.573 29.700 -0.089 0.000 0.755 181 E HN 0.075 nan 8.360 nan 0.000 0.453 182 L N 0.820 121.957 121.223 -0.142 0.000 2.021 182 L HA -0.248 4.086 4.340 -0.009 0.000 0.215 182 L C 1.947 178.831 176.870 0.023 0.000 1.074 182 L CA 1.897 56.668 54.840 -0.115 0.000 0.760 182 L CB -0.915 41.002 42.059 -0.237 0.000 0.889 182 L HN 0.317 nan 8.230 nan 0.000 0.433 183 Y N -1.025 119.305 120.300 0.050 0.000 2.200 183 Y HA -0.201 4.343 4.550 -0.009 0.000 0.290 183 Y C 2.845 178.782 175.900 0.063 0.000 1.137 183 Y CA 0.890 59.056 58.100 0.110 0.000 1.163 183 Y CB -0.250 38.301 38.460 0.151 0.000 0.988 183 Y HN 0.135 nan 8.280 nan 0.000 0.518 184 R N 0.538 121.180 120.500 0.237 0.000 2.105 184 R HA -0.185 4.149 4.340 -0.009 0.000 0.239 184 R C 2.080 178.546 176.300 0.276 0.000 1.135 184 R CA 1.598 57.837 56.100 0.231 0.000 0.967 184 R CB -0.368 30.066 30.300 0.223 0.000 0.861 184 R HN 0.379 nan 8.270 nan 0.000 0.442 185 I N -0.411 120.309 120.570 0.250 0.000 2.202 185 I HA -0.350 3.815 4.170 -0.009 0.000 0.242 185 I C 2.361 178.520 176.117 0.070 0.000 1.091 185 I CA 0.973 62.437 61.300 0.273 0.000 1.368 185 I CB -0.222 37.879 38.000 0.167 0.000 1.058 185 I HN 0.300 nan 8.210 nan 0.000 0.410 186 C N 0.655 119.934 119.300 -0.035 0.000 2.413 186 C HA -0.155 4.299 4.460 -0.009 0.000 0.277 186 C C 2.643 177.319 174.990 -0.524 0.000 1.265 186 C CA 0.870 59.731 59.018 -0.262 0.000 1.752 186 C CB -1.116 26.479 27.740 -0.242 0.000 1.998 186 C HN 0.496 nan 8.230 nan 0.000 0.489 187 E N -0.762 119.164 120.200 -0.456 0.000 2.077 187 E HA -0.241 4.104 4.350 -0.009 0.000 0.193 187 E C 1.847 178.285 176.600 -0.270 0.000 0.989 187 E CA 1.411 57.587 56.400 -0.372 0.000 0.800 187 E CB -0.316 29.300 29.700 -0.139 0.000 0.746 187 E HN 0.852 nan 8.360 nan 0.000 0.452 188 Y N 1.130 121.196 120.300 -0.390 0.000 2.181 188 Y HA -0.249 4.295 4.550 -0.009 0.000 0.288 188 Y C 2.249 177.901 175.900 -0.413 0.000 1.146 188 Y CA 1.459 59.212 58.100 -0.577 0.000 1.164 188 Y CB -0.168 37.540 38.460 -1.253 0.000 0.982 188 Y HN 0.010 nan 8.280 nan 0.000 0.515 189 A N 0.631 123.208 122.820 -0.406 0.000 1.883 189 A HA -0.252 4.062 4.320 -0.009 0.000 0.217 189 A C 2.178 179.524 177.584 -0.398 0.000 1.186 189 A CA 1.987 53.777 52.037 -0.412 0.000 0.624 189 A CB -0.803 18.031 19.000 -0.278 0.000 0.822 189 A HN 0.502 nan 8.150 nan 0.000 0.444 190 R N 0.948 121.245 120.500 -0.338 0.000 2.127 190 R HA -0.118 4.216 4.340 -0.009 0.000 0.238 190 R C 2.263 178.431 176.300 -0.220 0.000 1.134 190 R CA 2.292 58.254 56.100 -0.229 0.000 0.975 190 R CB -0.709 29.476 30.300 -0.192 0.000 0.865 190 R HN 0.593 nan 8.270 nan 0.000 0.447 191 S N -0.129 115.386 115.700 -0.308 0.000 2.489 191 S HA -0.059 4.405 4.470 -0.009 0.000 0.228 191 S C 1.656 176.071 174.600 -0.308 0.000 0.995 191 S CA 0.716 58.752 58.200 -0.272 0.000 0.934 191 S CB -0.448 62.588 63.200 -0.272 0.000 0.771 191 S HN 0.585 nan 8.310 nan 0.000 0.522 192 I N -0.223 120.092 120.570 -0.424 0.000 3.941 192 I HA 0.371 4.535 4.170 -0.009 0.000 0.335 192 I C 0.438 176.416 176.117 -0.232 0.000 1.402 192 I CA -0.034 61.050 61.300 -0.359 0.000 1.112 192 I CB 0.288 37.976 38.000 -0.520 0.000 1.043 192 I HN 0.252 nan 8.210 nan 0.000 0.395 193 T N -1.638 112.803 114.554 -0.189 0.000 3.374 193 T HA 0.481 4.826 4.350 -0.009 0.000 0.267 193 T C 0.580 175.262 174.700 -0.030 0.000 0.996 193 T CA -0.319 61.719 62.100 -0.102 0.000 0.977 193 T CB -0.118 68.675 68.868 -0.124 0.000 1.149 193 T HN 0.330 nan 8.240 nan 0.000 0.517 194 L N -0.072 121.128 121.223 -0.039 0.000 2.693 194 L HA 0.506 4.841 4.340 -0.009 0.000 0.235 194 L C 0.498 177.354 176.870 -0.024 0.000 1.127 194 L CA 0.080 54.913 54.840 -0.013 0.000 0.914 194 L CB 0.207 42.251 42.059 -0.025 0.000 1.193 194 L HN 0.352 nan 8.230 nan 0.000 0.502 195 E N 0.207 120.391 120.200 -0.026 0.000 2.331 195 E HA 0.361 4.705 4.350 -0.009 0.000 0.275 195 E C -0.755 175.839 176.600 -0.011 0.000 0.895 195 E CA -0.858 55.520 56.400 -0.036 0.000 0.753 195 E CB 2.124 31.801 29.700 -0.039 0.000 1.216 195 E HN 0.065 nan 8.360 nan 0.000 0.434 196 R N 2.103 122.586 120.500 -0.027 0.000 2.640 196 R HA 0.057 4.391 4.340 -0.009 0.000 0.270 196 R C -1.653 174.655 176.300 0.012 0.000 1.024 196 R CA -0.710 55.388 56.100 -0.004 0.000 1.085 196 R CB -0.074 30.204 30.300 -0.036 0.000 0.963 196 R HN 0.327 nan 8.270 nan 0.000 0.426 197 P HA 0.132 nan 4.420 nan 0.000 0.253 197 P C -0.570 176.867 177.300 0.228 0.000 1.459 197 P CA 0.239 63.392 63.100 0.088 0.000 0.908 197 P CB 0.564 32.316 31.700 0.087 0.000 1.470 198 A N 0.660 123.601 122.820 0.201 0.000 3.105 198 A HA 0.357 4.671 4.320 -0.009 0.000 0.297 198 A C -0.362 177.345 177.584 0.205 0.000 0.977 198 A CA -0.436 51.786 52.037 0.309 0.000 1.020 198 A CB -0.339 18.737 19.000 0.126 0.000 1.098 198 A HN 0.189 nan 8.150 nan 0.000 0.497 199 L N 1.064 122.398 121.223 0.185 0.000 2.283 199 L HA 0.579 4.914 4.340 -0.009 0.000 0.287 199 L C -0.843 176.195 176.870 0.281 0.000 1.073 199 L CA 0.013 54.933 54.840 0.134 0.000 0.822 199 L CB 0.216 42.267 42.059 -0.014 0.000 1.186 199 L HN 0.388 nan 8.230 nan 0.000 0.436 200 L N 4.937 126.319 121.223 0.264 0.000 2.317 200 L HA 0.495 4.830 4.340 -0.009 0.000 0.281 200 L C 1.409 178.444 176.870 0.276 0.000 1.024 200 L CA -0.343 54.656 54.840 0.265 0.000 0.810 200 L CB 1.812 43.945 42.059 0.123 0.000 1.240 200 L HN 0.738 nan 8.230 nan 0.000 0.427 201 G N 2.829 111.681 108.800 0.087 0.000 2.404 201 G HA2 -0.087 3.867 3.960 -0.009 0.000 0.215 201 G HA3 -0.087 3.867 3.960 -0.009 0.000 0.215 201 G C 0.509 175.388 174.900 -0.035 0.000 1.174 201 G CA 0.374 45.356 45.100 -0.197 0.000 0.780 201 G HN 0.685 nan 8.290 nan 0.000 0.537 202 R N -1.768 118.718 120.500 -0.024 0.000 2.680 202 R HA 0.596 4.931 4.340 -0.009 0.000 0.269 202 R C -2.154 174.157 176.300 0.019 0.000 1.026 202 R CA -0.941 55.170 56.100 0.020 0.000 0.889 202 R CB 0.970 31.272 30.300 0.004 0.000 1.241 202 R HN -0.086 nan 8.270 nan 0.000 0.463 203 I N 2.943 123.557 120.570 0.073 0.000 2.377 203 I HA 0.435 4.600 4.170 -0.009 0.000 0.293 203 I C -0.274 175.948 176.117 0.174 0.000 0.987 203 I CA -1.353 59.983 61.300 0.059 0.000 1.185 203 I CB 1.696 39.699 38.000 0.005 0.000 1.341 203 I HN 0.548 nan 8.210 nan 0.000 0.455 204 I N 5.246 125.871 120.570 0.091 0.000 2.406 204 I HA 0.568 4.732 4.170 -0.009 0.000 0.290 204 I C 0.102 176.311 176.117 0.153 0.000 0.999 204 I CA -0.914 60.462 61.300 0.125 0.000 1.124 204 I CB 1.782 39.808 38.000 0.043 0.000 1.289 204 I HN 0.611 nan 8.210 nan 0.000 0.441 205 A N 7.182 130.165 122.820 0.271 0.000 2.354 205 A HA 0.520 4.834 4.320 -0.009 0.000 0.281 205 A C 0.060 177.762 177.584 0.197 0.000 1.174 205 A CA -0.462 51.733 52.037 0.264 0.000 0.828 205 A CB 0.142 19.412 19.000 0.450 0.000 1.099 205 A HN 0.635 nan 8.150 nan 0.000 0.516 206 R N 3.711 124.309 120.500 0.164 0.000 2.664 206 R HA 0.280 4.614 4.340 -0.009 0.000 0.281 206 R C -2.924 173.483 176.300 0.180 0.000 1.383 206 R CA -1.795 54.411 56.100 0.176 0.000 1.563 206 R CB 0.784 31.214 30.300 0.216 0.000 1.131 206 R HN 0.543 nan 8.270 nan 0.000 0.599 207 P HA 0.076 nan 4.420 nan 0.000 0.272 207 P C -0.907 176.458 177.300 0.108 0.000 1.240 207 P CA 0.085 63.201 63.100 0.027 0.000 0.791 207 P CB 0.503 32.182 31.700 -0.034 0.000 0.978 208 Y N -1.023 119.213 120.300 -0.107 0.000 2.592 208 Y HA 0.610 5.154 4.550 -0.009 0.000 0.334 208 Y C -1.144 174.562 175.900 -0.323 0.000 1.136 208 Y CA -1.355 56.653 58.100 -0.153 0.000 1.042 208 Y CB 0.478 38.846 38.460 -0.153 0.000 1.325 208 Y HN 0.413 nan 8.280 nan 0.000 0.457 209 V N -0.166 119.679 119.914 -0.114 0.000 3.139 209 V HA 1.099 5.213 4.120 -0.009 0.000 0.310 209 V C 0.335 176.469 176.094 0.067 0.000 1.260 209 V CA -0.353 61.776 62.300 -0.285 0.000 1.064 209 V CB 1.006 32.768 31.823 -0.102 0.000 1.160 209 V HN 2.356 nan 8.190 nan 0.000 0.470 210 G N 0.556 109.427 108.800 0.118 0.000 2.443 210 G HA2 0.081 4.036 3.960 -0.009 0.000 0.209 210 G HA3 0.081 4.036 3.960 -0.009 0.000 0.209 210 G C -0.730 174.322 174.900 0.254 0.000 1.176 210 G CA 0.031 45.238 45.100 0.178 0.000 1.074 210 G HN 1.150 nan 8.290 nan 0.000 0.577 211 K N 0.274 120.632 120.400 -0.070 0.000 2.597 211 K HA 0.556 4.870 4.320 -0.009 0.000 0.282 211 K C -2.943 173.180 176.600 -0.795 0.000 0.975 211 K CA -1.505 54.669 56.287 -0.188 0.000 0.867 211 K CB 2.781 35.238 32.500 -0.072 0.000 1.465 211 K HN 0.407 nan 8.250 nan 0.000 0.417 212 P HA 0.043 nan 4.420 nan 0.000 0.265 212 P C -0.778 176.268 177.300 -0.425 0.000 1.187 212 P CA 0.392 63.184 63.100 -0.513 0.000 0.766 212 P CB 0.425 32.077 31.700 -0.079 0.000 0.820 213 R N -0.430 119.868 120.500 -0.336 0.000 3.951 213 R HA -0.234 4.100 4.340 -0.009 0.000 0.352 213 R C 0.261 176.424 176.300 -0.228 0.000 1.178 213 R CA 1.301 57.284 56.100 -0.195 0.000 0.949 213 R CB -2.764 27.465 30.300 -0.119 0.000 1.452 213 R HN 0.790 nan 8.270 nan 0.000 0.540 214 N N -0.122 118.332 118.700 -0.410 0.000 2.968 214 N HA 0.302 5.036 4.740 -0.009 0.000 0.192 214 N C -1.056 174.280 175.510 -0.290 0.000 1.357 214 N CA -0.489 52.401 53.050 -0.266 0.000 1.069 214 N CB -0.039 38.336 38.487 -0.187 0.000 1.596 214 N HN 0.070 nan 8.380 nan 0.000 0.588 215 F N 0.848 120.795 119.950 -0.005 0.000 2.379 215 F HA 0.772 5.294 4.527 -0.009 0.000 0.332 215 F C 0.942 176.738 175.800 -0.006 0.000 1.096 215 F CA -0.264 57.739 58.000 0.005 0.000 1.105 215 F CB 2.282 41.238 39.000 -0.074 0.000 1.189 215 F HN 0.155 nan 8.300 nan 0.000 0.515 216 T N 1.525 116.224 114.554 0.242 0.000 2.841 216 T HA 0.680 5.025 4.350 -0.009 0.000 0.283 216 T C -0.019 174.769 174.700 0.147 0.000 1.000 216 T CA -0.798 61.385 62.100 0.137 0.000 0.977 216 T CB 1.280 70.201 68.868 0.089 0.000 0.979 216 T HN 0.750 nan 8.240 nan 0.000 0.446 217 R N 1.702 122.264 120.500 0.104 0.000 2.202 217 R HA 0.669 5.004 4.340 -0.009 0.000 0.334 217 R C 0.753 177.106 176.300 0.088 0.000 1.036 217 R CA -0.724 55.444 56.100 0.112 0.000 0.878 217 R CB -0.725 29.622 30.300 0.080 0.000 1.067 217 R HN 0.912 nan 8.270 nan 0.000 0.457 218 T N -1.224 113.380 114.554 0.084 0.000 2.816 218 T HA 0.485 4.830 4.350 -0.009 0.000 0.282 218 T C 1.496 176.237 174.700 0.068 0.000 0.993 218 T CA 0.043 62.179 62.100 0.060 0.000 0.994 218 T CB 1.597 70.486 68.868 0.034 0.000 1.025 218 T HN 0.845 nan 8.240 nan 0.000 0.529 219 A N 0.836 123.693 122.820 0.061 0.000 2.239 219 A HA 0.064 4.379 4.320 -0.009 0.000 0.209 219 A C 1.895 179.535 177.584 0.093 0.000 1.171 219 A CA 0.126 52.205 52.037 0.070 0.000 0.768 219 A CB -0.820 18.214 19.000 0.057 0.000 0.790 219 A HN 0.822 nan 8.150 nan 0.000 0.478 220 N N 0.407 119.164 118.700 0.096 0.000 2.515 220 N HA -0.055 4.679 4.740 -0.009 0.000 0.191 220 N C 0.679 176.295 175.510 0.177 0.000 1.182 220 N CA 0.085 53.213 53.050 0.130 0.000 0.879 220 N CB -0.220 38.322 38.487 0.092 0.000 0.984 220 N HN 0.555 nan 8.380 nan 0.000 0.453 221 R N 1.162 121.758 120.500 0.161 0.000 2.566 221 R HA -0.046 4.288 4.340 -0.009 0.000 0.273 221 R C -0.716 175.730 176.300 0.242 0.000 0.981 221 R CA 0.783 56.992 56.100 0.182 0.000 1.091 221 R CB 0.133 30.510 30.300 0.129 0.000 0.924 221 R HN 0.283 nan 8.270 nan 0.000 0.411 222 H N 2.094 121.173 119.070 0.016 0.000 2.717 222 H HA 0.242 4.793 4.556 -0.009 0.000 0.366 222 H C -1.091 174.045 175.328 -0.320 0.000 1.132 222 H CA -1.114 54.775 56.048 -0.264 0.000 1.180 222 H CB 2.078 31.536 29.762 -0.506 0.000 1.678 222 H HN 0.621 nan 8.280 nan 0.000 0.537 223 D N 1.269 121.422 120.400 -0.412 0.000 2.342 223 D HA 0.231 4.866 4.640 -0.009 0.000 0.243 223 D C -1.161 174.784 176.300 -0.591 0.000 1.019 223 D CA -0.320 53.490 54.000 -0.316 0.000 0.864 223 D CB 1.614 42.329 40.800 -0.142 0.000 1.315 223 D HN 0.370 nan 8.370 nan 0.000 0.468 224 Y N 0.582 120.881 120.300 -0.003 0.000 2.705 224 Y HA 0.586 5.131 4.550 -0.009 0.000 0.355 224 Y C -0.049 175.855 175.900 0.005 0.000 1.039 224 Y CA -1.015 57.081 58.100 -0.007 0.000 1.233 224 Y CB 1.003 39.459 38.460 -0.006 0.000 1.103 224 Y HN 0.382 nan 8.280 nan 0.000 0.624 225 A N 2.590 125.467 122.820 0.096 0.000 2.294 225 A HA 0.830 5.144 4.320 -0.009 0.000 0.330 225 A C -0.657 177.012 177.584 0.142 0.000 1.133 225 A CA -0.740 51.355 52.037 0.096 0.000 0.836 225 A CB 0.908 19.943 19.000 0.059 0.000 1.190 225 A HN 0.675 nan 8.150 nan 0.000 0.492 226 L N 1.447 122.792 121.223 0.204 0.000 2.350 226 L HA 0.348 4.683 4.340 -0.009 0.000 0.275 226 L C 0.492 177.570 176.870 0.346 0.000 1.099 226 L CA -0.274 54.746 54.840 0.301 0.000 0.808 226 L CB 1.518 43.850 42.059 0.456 0.000 1.149 226 L HN 0.708 nan 8.230 nan 0.000 0.442 227 S N 2.423 118.263 115.700 0.234 0.000 2.672 227 S HA 0.411 4.876 4.470 -0.009 0.000 0.276 227 S C -2.298 172.231 174.600 -0.118 0.000 1.207 227 S CA -1.112 57.146 58.200 0.097 0.000 1.002 227 S CB 1.214 64.429 63.200 0.025 0.000 0.998 227 S HN 0.403 nan 8.310 nan 0.000 0.542 228 P HA 0.029 nan 4.420 nan 0.000 0.264 228 P C 0.321 177.302 177.300 -0.530 0.000 1.183 228 P CA 0.077 62.404 63.100 -1.290 0.000 0.763 228 P CB 0.055 31.053 31.700 -1.170 0.000 0.807 229 F N 1.190 120.988 119.950 -0.254 0.000 2.780 229 F HA 0.469 4.991 4.527 -0.010 0.000 0.299 229 F C 0.639 176.409 175.800 -0.051 0.000 1.146 229 F CA -0.260 57.707 58.000 -0.056 0.000 1.428 229 F CB -0.159 38.866 39.000 0.041 0.000 1.115 229 F HN 0.201 nan 8.300 nan 0.000 0.583 230 A N -0.002 122.639 122.820 -0.298 0.000 2.556 230 A HA 0.700 5.014 4.320 -0.009 0.000 0.294 230 A C -2.837 174.630 177.584 -0.195 0.000 1.091 230 A CA -2.092 49.867 52.037 -0.129 0.000 0.704 230 A CB 0.547 19.523 19.000 -0.040 0.000 1.300 230 A HN -0.086 nan 8.150 nan 0.000 0.406 231 P HA 0.189 nan 4.420 nan 0.000 0.264 231 P C 0.349 177.586 177.300 -0.104 0.000 1.193 231 P CA 0.492 63.533 63.100 -0.097 0.000 0.763 231 P CB 0.629 32.295 31.700 -0.057 0.000 0.810 232 T N -1.057 113.437 114.554 -0.099 0.000 2.884 232 T HA 0.199 4.544 4.350 -0.009 0.000 0.277 232 T C 1.217 175.880 174.700 -0.061 0.000 0.976 232 T CA -0.616 61.450 62.100 -0.057 0.000 0.956 232 T CB 0.249 69.125 68.868 0.013 0.000 1.113 232 T HN -0.017 nan 8.240 nan 0.000 0.554 233 V N 1.018 120.894 119.914 -0.062 0.000 2.594 233 V HA -0.079 4.035 4.120 -0.009 0.000 0.253 233 V C 2.619 178.631 176.094 -0.137 0.000 1.069 233 V CA 1.427 63.662 62.300 -0.109 0.000 1.082 233 V CB -1.195 30.541 31.823 -0.145 0.000 0.680 233 V HN 0.737 nan 8.190 nan 0.000 0.469 234 L N 0.108 121.253 121.223 -0.130 0.000 2.042 234 L HA -0.248 4.087 4.340 -0.009 0.000 0.210 234 L C 2.248 179.064 176.870 -0.090 0.000 1.076 234 L CA 2.253 57.029 54.840 -0.107 0.000 0.749 234 L CB -0.794 41.166 42.059 -0.164 0.000 0.893 234 L HN 0.428 nan 8.230 nan 0.000 0.432 235 N N -0.567 118.083 118.700 -0.084 0.000 2.120 235 N HA -0.159 4.575 4.740 -0.009 0.000 0.188 235 N C 1.745 177.216 175.510 -0.064 0.000 1.024 235 N CA 0.828 53.837 53.050 -0.068 0.000 0.852 235 N CB -0.010 38.439 38.487 -0.064 0.000 1.003 235 N HN 0.160 nan 8.380 nan 0.000 0.424 236 K N 1.035 121.395 120.400 -0.067 0.000 2.032 236 K HA -0.095 4.220 4.320 -0.009 0.000 0.209 236 K C 2.034 178.596 176.600 -0.064 0.000 1.048 236 K CA 0.995 57.247 56.287 -0.058 0.000 0.927 236 K CB -0.804 31.662 32.500 -0.057 0.000 0.712 236 K HN 0.281 nan 8.250 nan 0.000 0.441 237 L N 0.542 121.711 121.223 -0.090 0.000 1.994 237 L HA -0.154 4.180 4.340 -0.009 0.000 0.208 237 L C 2.663 179.476 176.870 -0.096 0.000 1.071 237 L CA 1.363 56.135 54.840 -0.113 0.000 0.745 237 L CB -0.746 41.213 42.059 -0.165 0.000 0.892 237 L HN 0.119 nan 8.230 nan 0.000 0.431 238 A N 0.085 122.855 122.820 -0.084 0.000 1.883 238 A HA -0.267 4.048 4.320 -0.009 0.000 0.217 238 A C 1.902 179.449 177.584 -0.061 0.000 1.186 238 A CA 2.213 54.204 52.037 -0.077 0.000 0.624 238 A CB -0.711 18.245 19.000 -0.075 0.000 0.822 238 A HN 0.397 nan 8.150 nan 0.000 0.444 239 D N -0.048 120.320 120.400 -0.053 0.000 2.221 239 D HA -0.044 4.591 4.640 -0.009 0.000 0.204 239 D C 1.797 178.076 176.300 -0.034 0.000 0.982 239 D CA 1.430 55.405 54.000 -0.040 0.000 0.857 239 D CB -0.280 40.498 40.800 -0.036 0.000 0.934 239 D HN 0.475 nan 8.370 nan 0.000 0.475 240 A N -0.582 122.216 122.820 -0.038 0.000 2.251 240 A HA 0.451 4.765 4.320 -0.009 0.000 0.209 240 A C 1.703 179.271 177.584 -0.027 0.000 1.187 240 A CA 0.845 52.867 52.037 -0.026 0.000 0.823 240 A CB -0.135 18.853 19.000 -0.019 0.000 0.846 240 A HN 0.218 nan 8.150 nan 0.000 0.486 241 G N -1.281 107.496 108.800 -0.039 0.000 2.136 241 G HA2 -0.181 3.773 3.960 -0.009 0.000 0.242 241 G HA3 -0.181 3.773 3.960 -0.009 0.000 0.242 241 G C 0.071 174.944 174.900 -0.044 0.000 0.989 241 G CA 0.175 45.253 45.100 -0.036 0.000 0.682 241 G HN 0.756 nan 8.290 nan 0.000 0.522 242 V N 1.276 121.143 119.914 -0.079 0.000 2.465 242 V HA 0.545 4.660 4.120 -0.009 0.000 0.279 242 V C 1.060 177.084 176.094 -0.116 0.000 1.045 242 V CA -0.136 62.088 62.300 -0.127 0.000 0.938 242 V CB 1.658 33.321 31.823 -0.267 0.000 0.986 242 V HN 0.384 nan 8.190 nan 0.000 0.467 243 S N 3.423 119.085 115.700 -0.064 0.000 2.562 243 S HA 0.324 4.788 4.470 -0.009 0.000 0.281 243 S C 0.382 174.927 174.600 -0.091 0.000 1.333 243 S CA -0.327 57.816 58.200 -0.095 0.000 1.052 243 S CB 0.541 63.741 63.200 0.001 0.000 0.884 243 S HN 0.970 nan 8.310 nan 0.000 0.506 244 T N 1.340 115.777 114.554 -0.196 0.000 2.864 244 T HA 0.502 4.846 4.350 -0.009 0.000 0.299 244 T C -1.093 173.451 174.700 -0.261 0.000 1.011 244 T CA -0.552 61.495 62.100 -0.089 0.000 0.975 244 T CB 0.042 68.909 68.868 -0.002 0.000 0.962 244 T HN 0.384 nan 8.240 nan 0.000 0.448 245 Y N 1.946 122.097 120.300 -0.248 0.000 2.328 245 Y HA 0.619 5.163 4.550 -0.009 0.000 0.337 245 Y C 0.537 176.332 175.900 -0.175 0.000 1.008 245 Y CA -0.720 57.218 58.100 -0.270 0.000 1.129 245 Y CB 1.561 39.754 38.460 -0.445 0.000 1.185 245 Y HN 0.994 nan 8.280 nan 0.000 0.476 246 A N 3.400 126.218 122.820 -0.003 0.000 2.330 246 A HA 0.824 5.138 4.320 -0.009 0.000 0.327 246 A C -1.349 176.232 177.584 -0.005 0.000 1.155 246 A CA -0.650 51.376 52.037 -0.018 0.000 0.803 246 A CB 0.786 19.756 19.000 -0.050 0.000 1.208 246 A HN 0.514 nan 8.150 nan 0.000 0.477 247 V N 2.220 122.131 119.914 -0.004 0.000 2.588 247 V HA 0.775 4.889 4.120 -0.009 0.000 0.304 247 V C 0.877 176.979 176.094 0.014 0.000 1.042 247 V CA 0.598 62.907 62.300 0.015 0.000 0.877 247 V CB 0.626 32.474 31.823 0.042 0.000 0.996 247 V HN 2.207 nan 8.190 nan 0.000 0.425 248 G N 4.251 113.072 108.800 0.036 0.000 2.496 248 G HA2 -0.255 3.699 3.960 -0.009 0.000 0.243 248 G HA3 -0.255 3.699 3.960 -0.009 0.000 0.243 248 G C 0.676 175.640 174.900 0.106 0.000 1.176 248 G CA 0.489 45.635 45.100 0.078 0.000 0.940 248 G HN 0.750 nan 8.290 nan 0.000 0.573 249 K N 0.289 120.726 120.400 0.063 0.000 2.504 249 K HA 0.163 4.478 4.320 -0.009 0.000 0.195 249 K C 2.554 179.131 176.600 -0.038 0.000 1.036 249 K CA 0.623 56.932 56.287 0.036 0.000 0.984 249 K CB -0.260 32.213 32.500 -0.044 0.000 0.788 249 K HN 0.406 nan 8.250 nan 0.000 0.488 250 I N 1.330 121.851 120.570 -0.081 0.000 2.163 250 I HA -0.305 3.859 4.170 -0.009 0.000 0.243 250 I C 2.002 178.170 176.117 0.084 0.000 1.085 250 I CA 1.494 62.734 61.300 -0.101 0.000 1.347 250 I CB -1.267 36.555 38.000 -0.296 0.000 1.044 250 I HN 0.318 nan 8.210 nan 0.000 0.408 251 N N 0.997 119.718 118.700 0.035 0.000 2.120 251 N HA -0.201 4.533 4.740 -0.009 0.000 0.188 251 N C 1.447 177.015 175.510 0.096 0.000 1.024 251 N CA 1.558 54.645 53.050 0.061 0.000 0.852 251 N CB 0.030 38.504 38.487 -0.022 0.000 1.003 251 N HN 0.197 nan 8.380 nan 0.000 0.424 252 D N 0.139 120.583 120.400 0.072 0.000 2.104 252 D HA -0.128 4.507 4.640 -0.009 0.000 0.194 252 D C 1.915 178.241 176.300 0.043 0.000 0.994 252 D CA 0.903 54.942 54.000 0.066 0.000 0.830 252 D CB -0.281 40.569 40.800 0.084 0.000 0.959 252 D HN 0.401 nan 8.370 nan 0.000 0.452 253 I N -0.427 120.146 120.570 0.005 0.000 2.226 253 I HA -0.250 3.915 4.170 -0.009 0.000 0.245 253 I C 1.520 177.632 176.117 -0.010 0.000 1.100 253 I CA 0.934 62.170 61.300 -0.106 0.000 1.374 253 I CB -0.145 37.687 38.000 -0.280 0.000 1.057 253 I HN -0.080 nan 8.210 nan 0.000 0.413 254 F N 0.233 120.307 119.950 0.206 0.000 2.765 254 F HA 0.122 4.643 4.527 -0.010 0.000 0.302 254 F C 1.064 176.923 175.800 0.097 0.000 1.111 254 F CA -0.037 58.076 58.000 0.188 0.000 1.359 254 F CB -0.533 38.525 39.000 0.096 0.000 1.097 254 F HN 0.083 nan 8.300 nan 0.000 0.577 255 N N 1.098 119.916 118.700 0.197 0.000 2.727 255 N HA -0.224 4.511 4.740 -0.009 0.000 0.249 255 N C 1.140 176.702 175.510 0.088 0.000 1.048 255 N CA 0.854 53.972 53.050 0.113 0.000 0.714 255 N CB -1.147 37.404 38.487 0.107 0.000 0.959 255 N HN 0.605 nan 8.380 nan 0.000 0.544 256 G N -1.652 107.210 108.800 0.103 0.000 2.196 256 G HA2 -0.348 3.607 3.960 -0.009 0.000 0.268 256 G HA3 -0.348 3.607 3.960 -0.009 0.000 0.268 256 G C 0.170 175.096 174.900 0.043 0.000 0.975 256 G CA 0.937 46.067 45.100 0.051 0.000 0.648 256 G HN 1.249 nan 8.290 nan 0.000 0.538 257 S N 0.252 116.002 115.700 0.082 0.000 2.481 257 S HA 0.469 4.934 4.470 -0.009 0.000 0.282 257 S C 1.664 176.263 174.600 -0.001 0.000 1.243 257 S CA 1.323 59.544 58.200 0.034 0.000 1.078 257 S CB 0.113 63.329 63.200 0.026 0.000 0.916 257 S HN 2.178 nan 8.310 nan 0.000 0.495 258 G N 4.413 113.191 108.800 -0.037 0.000 2.153 258 G HA2 -0.216 3.738 3.960 -0.009 0.000 0.252 258 G HA3 -0.216 3.738 3.960 -0.009 0.000 0.252 258 G C 0.006 174.862 174.900 -0.073 0.000 0.994 258 G CA 0.287 45.349 45.100 -0.062 0.000 0.698 258 G HN 0.728 nan 8.290 nan 0.000 0.521 259 I N 1.436 121.965 120.570 -0.069 0.000 2.355 259 I HA 0.308 4.473 4.170 -0.009 0.000 0.288 259 I C 1.693 177.736 176.117 -0.123 0.000 0.999 259 I CA 0.052 61.298 61.300 -0.090 0.000 1.163 259 I CB 1.637 39.597 38.000 -0.067 0.000 1.316 259 I HN 0.227 nan 8.210 nan 0.000 0.454 260 T N 1.361 115.806 114.554 -0.181 0.000 3.044 260 T HA 0.156 4.500 4.350 -0.009 0.000 0.255 260 T C 0.693 175.221 174.700 -0.287 0.000 1.073 260 T CA 0.365 62.334 62.100 -0.217 0.000 1.125 260 T CB 0.058 68.783 68.868 -0.238 0.000 0.908 260 T HN 0.505 nan 8.240 nan 0.000 0.480 261 N N 2.222 120.697 118.700 -0.374 0.000 2.640 261 N HA 0.184 4.918 4.740 -0.009 0.000 0.262 261 N C -2.129 173.246 175.510 -0.226 0.000 1.174 261 N CA -0.408 52.401 53.050 -0.401 0.000 0.791 261 N CB 1.797 39.740 38.487 -0.907 0.000 1.279 261 N HN 0.256 nan 8.380 nan 0.000 0.535 262 D N 2.542 122.859 120.400 -0.139 0.000 2.325 262 D HA 0.152 4.786 4.640 -0.009 0.000 0.251 262 D C 1.019 177.280 176.300 -0.064 0.000 1.196 262 D CA -0.139 53.805 54.000 -0.094 0.000 0.866 262 D CB 0.912 41.653 40.800 -0.099 0.000 1.101 262 D HN 0.256 nan 8.370 nan 0.000 0.476 263 M N 2.414 121.996 119.600 -0.029 0.000 2.495 263 M HA 0.270 4.744 4.480 -0.009 0.000 0.237 263 M C 1.128 177.403 176.300 -0.041 0.000 1.131 263 M CA 0.170 55.465 55.300 -0.008 0.000 1.032 263 M CB -1.008 31.612 32.600 0.034 0.000 1.513 263 M HN 0.581 nan 8.290 nan 0.000 0.488 264 G N 0.312 109.057 108.800 -0.092 0.000 2.685 264 G HA2 -0.166 3.788 3.960 -0.009 0.000 0.387 264 G HA3 -0.166 3.788 3.960 -0.009 0.000 0.387 264 G C -0.937 173.895 174.900 -0.112 0.000 1.324 264 G CA -0.848 44.147 45.100 -0.175 0.000 0.878 264 G HN 0.552 nan 8.290 nan 0.000 0.527 265 H N 0.484 119.549 119.070 -0.010 0.000 2.690 265 H HA 0.341 4.891 4.556 -0.009 0.000 0.365 265 H C 0.599 175.927 175.328 0.000 0.000 1.142 265 H CA -0.094 55.949 56.048 -0.008 0.000 1.417 265 H CB 0.460 30.216 29.762 -0.011 0.000 1.446 265 H HN 0.446 nan 8.280 nan 0.000 0.599 266 N N 2.110 120.903 118.700 0.156 0.000 2.472 266 N HA 0.018 4.753 4.740 -0.009 0.000 0.277 266 N C 0.709 176.267 175.510 0.080 0.000 1.081 266 N CA -0.402 52.711 53.050 0.104 0.000 0.973 266 N CB 1.251 39.792 38.487 0.089 0.000 1.105 266 N HN 0.529 nan 8.380 nan 0.000 0.470 267 K N 0.143 120.584 120.400 0.068 0.000 2.155 267 K HA -0.005 4.309 4.320 -0.009 0.000 0.203 267 K C 0.503 177.168 176.600 0.109 0.000 1.052 267 K CA 0.803 57.120 56.287 0.050 0.000 0.948 267 K CB 0.015 32.477 32.500 -0.062 0.000 0.728 267 K HN 0.733 nan 8.250 nan 0.000 0.448 268 S N -1.263 114.533 115.700 0.160 0.000 2.615 268 S HA 0.267 4.731 4.470 -0.009 0.000 0.269 268 S C 0.292 174.929 174.600 0.061 0.000 1.161 268 S CA -0.871 57.385 58.200 0.095 0.000 0.817 268 S CB 0.966 64.231 63.200 0.109 0.000 1.131 268 S HN -0.147 nan 8.310 nan 0.000 0.467 269 N N 1.649 120.345 118.700 -0.008 0.000 2.061 269 N HA -0.117 4.617 4.740 -0.009 0.000 0.193 269 N C 1.813 177.342 175.510 0.032 0.000 1.030 269 N CA 2.047 55.090 53.050 -0.013 0.000 0.856 269 N CB -0.785 37.635 38.487 -0.112 0.000 1.023 269 N HN 0.631 nan 8.380 nan 0.000 0.424 270 S N -0.499 115.190 115.700 -0.018 0.000 2.368 270 S HA -0.128 4.337 4.470 -0.009 0.000 0.225 270 S C 1.625 176.185 174.600 -0.067 0.000 1.030 270 S CA 1.199 59.361 58.200 -0.063 0.000 0.999 270 S CB -0.280 62.826 63.200 -0.157 0.000 0.844 270 S HN 0.484 nan 8.310 nan 0.000 0.459 271 H N -0.289 118.796 119.070 0.026 0.000 2.423 271 H HA 0.081 4.632 4.556 -0.009 0.000 0.297 271 H C 2.303 177.651 175.328 0.033 0.000 1.075 271 H CA 0.976 57.039 56.048 0.025 0.000 1.342 271 H CB -0.426 29.349 29.762 0.022 0.000 1.395 271 H HN 0.489 nan 8.280 nan 0.000 0.530 272 G N 0.056 108.944 108.800 0.147 0.000 2.421 272 G HA2 -0.234 3.720 3.960 -0.009 0.000 0.216 272 G HA3 -0.234 3.720 3.960 -0.009 0.000 0.216 272 G C 1.790 176.750 174.900 0.100 0.000 1.171 272 G CA 1.064 46.230 45.100 0.110 0.000 0.775 272 G HN 0.254 nan 8.290 nan 0.000 0.543 273 V N 1.468 121.444 119.914 0.104 0.000 2.392 273 V HA -0.172 3.942 4.120 -0.009 0.000 0.249 273 V C 2.606 178.733 176.094 0.055 0.000 1.059 273 V CA 2.205 64.564 62.300 0.099 0.000 1.051 273 V CB -0.448 31.442 31.823 0.111 0.000 0.658 273 V HN 0.279 nan 8.190 nan 0.000 0.455 274 D N -0.044 120.386 120.400 0.050 0.000 2.104 274 D HA -0.155 4.480 4.640 -0.009 0.000 0.194 274 D C 2.288 178.616 176.300 0.046 0.000 0.994 274 D CA 2.004 56.031 54.000 0.045 0.000 0.830 274 D CB -0.524 40.322 40.800 0.076 0.000 0.959 274 D HN 0.404 nan 8.370 nan 0.000 0.452 275 T N 1.144 115.735 114.554 0.061 0.000 2.777 275 T HA -0.121 4.223 4.350 -0.009 0.000 0.266 275 T C 1.889 176.602 174.700 0.022 0.000 1.040 275 T CA 0.505 62.631 62.100 0.044 0.000 1.141 275 T CB -0.321 68.578 68.868 0.051 0.000 0.868 275 T HN 0.029 nan 8.240 nan 0.000 0.444 276 L N 1.221 122.462 121.223 0.029 0.000 1.989 276 L HA 0.014 4.349 4.340 -0.009 0.000 0.211 276 L C 2.152 179.004 176.870 -0.030 0.000 1.071 276 L CA 1.549 56.393 54.840 0.007 0.000 0.749 276 L CB -0.821 41.258 42.059 0.034 0.000 0.890 276 L HN 0.244 nan 8.230 nan 0.000 0.431 277 I N -0.350 120.208 120.570 -0.020 0.000 2.151 277 I HA -0.362 3.803 4.170 -0.009 0.000 0.243 277 I C 2.648 178.746 176.117 -0.031 0.000 1.080 277 I CA 1.821 63.099 61.300 -0.038 0.000 1.339 277 I CB -0.454 37.531 38.000 -0.025 0.000 1.039 277 I HN 0.338 nan 8.210 nan 0.000 0.409 278 K N 0.370 120.763 120.400 -0.012 0.000 2.032 278 K HA -0.203 4.111 4.320 -0.009 0.000 0.209 278 K C 2.098 178.688 176.600 -0.017 0.000 1.048 278 K CA 2.154 58.438 56.287 -0.007 0.000 0.927 278 K CB -0.162 32.342 32.500 0.007 0.000 0.712 278 K HN 0.277 nan 8.250 nan 0.000 0.441 279 T N 1.512 116.044 114.554 -0.037 0.000 2.720 279 T HA -0.176 4.168 4.350 -0.009 0.000 0.268 279 T C 1.831 176.525 174.700 -0.010 0.000 1.037 279 T CA 1.874 63.916 62.100 -0.098 0.000 1.144 279 T CB -0.139 68.627 68.868 -0.171 0.000 0.864 279 T HN 0.273 nan 8.240 nan 0.000 0.444 280 M N 0.816 120.414 119.600 -0.003 0.000 2.213 280 M HA 0.010 4.485 4.480 -0.009 0.000 0.263 280 M C 2.482 178.775 176.300 -0.012 0.000 1.062 280 M CA 1.417 56.708 55.300 -0.015 0.000 1.105 280 M CB -0.343 32.137 32.600 -0.200 0.000 1.385 280 M HN 0.331 nan 8.290 nan 0.000 0.417 281 G N 0.046 108.840 108.800 -0.010 0.000 2.920 281 G HA2 0.197 4.151 3.960 -0.009 0.000 0.208 281 G HA3 0.197 4.151 3.960 -0.009 0.000 0.208 281 G C 0.476 175.388 174.900 0.020 0.000 1.159 281 G CA -0.285 44.813 45.100 -0.003 0.000 0.784 281 G HN 0.228 nan 8.290 nan 0.000 0.535 282 L N 1.842 123.091 121.223 0.043 0.000 2.410 282 L HA 0.093 4.427 4.340 -0.009 0.000 0.273 282 L C 2.117 179.037 176.870 0.084 0.000 1.152 282 L CA -0.211 54.668 54.840 0.064 0.000 0.855 282 L CB 1.396 43.497 42.059 0.070 0.000 1.129 282 L HN 0.254 nan 8.230 nan 0.000 0.463 283 S N 2.108 117.849 115.700 0.069 0.000 2.402 283 S HA -0.173 4.291 4.470 -0.009 0.000 0.229 283 S C 1.857 176.515 174.600 0.097 0.000 1.021 283 S CA 0.683 58.921 58.200 0.064 0.000 0.974 283 S CB -0.196 63.033 63.200 0.047 0.000 0.800 283 S HN 0.754 nan 8.310 nan 0.000 0.484 284 A N 1.034 123.930 122.820 0.127 0.000 2.019 284 A HA 0.157 4.471 4.320 -0.009 0.000 0.219 284 A C 1.182 178.932 177.584 0.276 0.000 1.164 284 A CA 0.533 52.673 52.037 0.171 0.000 0.644 284 A CB -0.812 18.291 19.000 0.172 0.000 0.805 284 A HN 0.717 nan 8.150 nan 0.000 0.449 285 F N 2.286 122.277 119.950 0.069 0.000 2.605 285 F HA 0.148 4.669 4.527 -0.009 0.000 0.352 285 F C 1.514 177.353 175.800 0.065 0.000 1.236 285 F CA 0.065 58.102 58.000 0.062 0.000 1.267 285 F CB 0.395 39.285 39.000 -0.183 0.000 1.632 285 F HN 0.263 nan 8.300 nan 0.000 0.639 286 T N -0.029 114.639 114.554 0.189 0.000 3.040 286 T HA 0.144 4.488 4.350 -0.009 0.000 0.252 286 T C 0.439 175.147 174.700 0.013 0.000 1.064 286 T CA 0.042 62.165 62.100 0.038 0.000 1.110 286 T CB 0.273 69.185 68.868 0.073 0.000 0.921 286 T HN 0.428 nan 8.240 nan 0.000 0.480 287 K N -0.280 120.203 120.400 0.138 0.000 2.523 287 K HA 0.543 4.858 4.320 -0.009 0.000 0.257 287 K C -0.409 176.377 176.600 0.309 0.000 0.932 287 K CA -0.056 56.338 56.287 0.177 0.000 0.812 287 K CB 1.609 34.211 32.500 0.170 0.000 1.326 287 K HN 0.376 nan 8.250 nan 0.000 0.433 288 G N 2.326 111.288 108.800 0.269 0.000 2.265 288 G HA2 -0.004 3.950 3.960 -0.009 0.000 0.246 288 G HA3 -0.004 3.950 3.960 -0.009 0.000 0.246 288 G C -2.006 173.121 174.900 0.378 0.000 1.299 288 G CA -0.694 44.444 45.100 0.063 0.000 1.117 288 G HN 0.517 nan 8.290 nan 0.000 0.485 289 F N 1.793 121.839 119.950 0.160 0.000 2.507 289 F HA 0.682 5.203 4.527 -0.010 0.000 0.325 289 F C 0.419 176.380 175.800 0.268 0.000 1.116 289 F CA -0.066 58.034 58.000 0.167 0.000 0.930 289 F CB 2.089 41.073 39.000 -0.028 0.000 1.146 289 F HN 0.936 nan 8.300 nan 0.000 0.447 290 S N 6.537 122.137 115.700 -0.168 0.000 2.503 290 S HA 0.590 5.055 4.470 -0.009 0.000 0.301 290 S C -1.266 173.000 174.600 -0.557 0.000 1.087 290 S CA -0.589 57.486 58.200 -0.208 0.000 1.042 290 S CB 1.631 64.975 63.200 0.240 0.000 1.043 290 S HN 0.733 nan 8.310 nan 0.000 0.489 291 F N 2.047 121.701 119.950 -0.493 0.000 2.612 291 F HA 0.412 4.934 4.527 -0.009 0.000 0.332 291 F C -0.951 174.809 175.800 -0.066 0.000 1.167 291 F CA -0.521 57.278 58.000 -0.336 0.000 0.970 291 F CB 1.621 40.422 39.000 -0.331 0.000 1.234 291 F HN 0.668 nan 8.300 nan 0.000 0.453 292 T N 4.952 119.679 114.554 0.288 0.000 2.807 292 T HA 0.212 4.557 4.350 -0.009 0.000 0.279 292 T C -0.760 174.032 174.700 0.152 0.000 0.993 292 T CA -0.737 61.449 62.100 0.143 0.000 0.970 292 T CB 1.482 70.435 68.868 0.141 0.000 0.950 292 T HN 0.499 nan 8.240 nan 0.000 0.441 293 N N 3.573 122.319 118.700 0.077 0.000 2.408 293 N HA 0.350 5.084 4.740 -0.009 0.000 0.280 293 N C -1.219 174.354 175.510 0.105 0.000 1.002 293 N CA -0.440 52.680 53.050 0.117 0.000 0.907 293 N CB 0.864 39.395 38.487 0.074 0.000 1.161 293 N HN 0.527 nan 8.380 nan 0.000 0.488 294 L N 4.017 125.315 121.223 0.126 0.000 2.276 294 L HA 0.344 4.678 4.340 -0.009 0.000 0.286 294 L C 1.212 178.170 176.870 0.147 0.000 1.024 294 L CA -0.459 54.450 54.840 0.115 0.000 0.826 294 L CB 1.895 44.035 42.059 0.136 0.000 1.211 294 L HN 0.325 nan 8.230 nan 0.000 0.422 295 V N 1.910 121.860 119.914 0.060 0.000 3.471 295 V HA -0.067 4.047 4.120 -0.009 0.000 0.258 295 V C 1.479 177.574 176.094 0.002 0.000 1.192 295 V CA 1.078 63.421 62.300 0.072 0.000 1.116 295 V CB 0.230 32.081 31.823 0.047 0.000 0.792 295 V HN 0.763 nan 8.190 nan 0.000 0.459 296 D N 0.643 120.948 120.400 -0.157 0.000 2.149 296 D HA -0.183 4.451 4.640 -0.009 0.000 0.198 296 D C 1.878 178.052 176.300 -0.210 0.000 0.990 296 D CA 1.534 55.401 54.000 -0.222 0.000 0.839 296 D CB -0.325 40.321 40.800 -0.256 0.000 0.948 296 D HN 0.553 nan 8.370 nan 0.000 0.460 297 F N 0.979 120.878 119.950 -0.086 0.000 2.091 297 F HA -0.180 4.343 4.527 -0.008 0.000 0.299 297 F C 2.282 177.860 175.800 -0.369 0.000 1.103 297 F CA 1.297 59.071 58.000 -0.377 0.000 1.228 297 F CB -0.720 38.026 39.000 -0.424 0.000 0.984 297 F HN -0.049 nan 8.300 nan 0.000 0.477 298 D N -0.209 120.229 120.400 0.063 0.000 2.106 298 D HA -0.045 4.590 4.640 -0.009 0.000 0.203 298 D C 2.212 178.608 176.300 0.159 0.000 0.977 298 D CA 1.280 55.341 54.000 0.102 0.000 0.844 298 D CB -0.304 40.605 40.800 0.181 0.000 1.002 298 D HN 0.088 nan 8.370 nan 0.000 0.461 299 A N -0.074 122.823 122.820 0.128 0.000 1.898 299 A HA -0.007 4.308 4.320 -0.009 0.000 0.216 299 A C 2.289 179.866 177.584 -0.011 0.000 1.181 299 A CA 1.010 53.126 52.037 0.131 0.000 0.620 299 A CB -0.579 18.446 19.000 0.043 0.000 0.819 299 A HN 0.362 nan 8.150 nan 0.000 0.442 300 L N -3.065 118.009 121.223 -0.248 0.000 2.357 300 L HA 0.063 4.398 4.340 -0.009 0.000 0.211 300 L C 2.162 178.639 176.870 -0.655 0.000 1.075 300 L CA 0.692 55.182 54.840 -0.582 0.000 0.830 300 L CB -0.178 41.246 42.059 -1.058 0.000 0.996 300 L HN 0.448 nan 8.230 nan 0.000 0.467 301 Y N -0.802 119.498 120.300 0.001 0.000 2.576 301 Y HA 0.272 4.817 4.550 -0.009 0.000 0.282 301 Y C 2.470 178.480 175.900 0.184 0.000 1.139 301 Y CA 0.294 58.423 58.100 0.048 0.000 1.265 301 Y CB -1.097 37.320 38.460 -0.072 0.000 1.376 301 Y HN -0.081 nan 8.280 nan 0.000 0.511 302 G N 0.182 109.147 108.800 0.274 0.000 2.484 302 G HA2 -0.231 3.724 3.960 -0.009 0.000 0.215 302 G HA3 -0.231 3.724 3.960 -0.009 0.000 0.215 302 G C 1.404 176.426 174.900 0.203 0.000 1.219 302 G CA 1.326 46.620 45.100 0.322 0.000 0.791 302 G HN 0.373 nan 8.290 nan 0.000 0.550 303 H N 0.656 119.872 119.070 0.244 0.000 2.457 303 H HA 0.022 4.573 4.556 -0.009 0.000 0.297 303 H C 2.402 177.825 175.328 0.158 0.000 1.092 303 H CA 1.060 57.237 56.048 0.215 0.000 1.309 303 H CB 0.111 30.005 29.762 0.219 0.000 1.382 303 H HN 0.321 nan 8.280 nan 0.000 0.535 304 R N 0.485 121.131 120.500 0.243 0.000 2.334 304 R HA 0.060 4.395 4.340 -0.009 0.000 0.220 304 R C 0.141 176.547 176.300 0.177 0.000 0.917 304 R CA -0.273 55.931 56.100 0.175 0.000 1.073 304 R CB 0.573 30.946 30.300 0.121 0.000 1.056 304 R HN -0.012 nan 8.270 nan 0.000 0.506 305 R N 1.439 122.062 120.500 0.205 0.000 3.251 305 R HA -0.166 4.168 4.340 -0.009 0.000 0.249 305 R C -0.742 175.681 176.300 0.205 0.000 0.949 305 R CA 0.405 56.620 56.100 0.193 0.000 0.645 305 R CB -2.460 27.922 30.300 0.137 0.000 1.065 305 R HN 0.272 nan 8.270 nan 0.000 0.452 306 N N -0.095 118.771 118.700 0.278 0.000 2.707 306 N HA 0.408 5.143 4.740 -0.009 0.000 0.235 306 N C 0.809 176.511 175.510 0.320 0.000 1.028 306 N CA 0.416 53.647 53.050 0.301 0.000 0.906 306 N CB 1.228 39.935 38.487 0.367 0.000 1.131 306 N HN 0.222 nan 8.380 nan 0.000 0.509 307 A N 2.783 125.728 122.820 0.207 0.000 1.898 307 A HA -0.120 4.194 4.320 -0.009 0.000 0.216 307 A C 1.561 179.186 177.584 0.068 0.000 1.181 307 A CA 1.370 53.471 52.037 0.108 0.000 0.620 307 A CB -0.774 18.208 19.000 -0.029 0.000 0.819 307 A HN 0.815 nan 8.150 nan 0.000 0.442 308 H N -0.670 118.449 119.070 0.082 0.000 2.319 308 H HA -0.074 4.477 4.556 -0.008 0.000 0.299 308 H C 2.388 177.706 175.328 -0.018 0.000 1.092 308 H CA 1.823 57.893 56.048 0.037 0.000 1.302 308 H CB -0.316 29.469 29.762 0.038 0.000 1.373 308 H HN 0.495 nan 8.280 nan 0.000 0.497 309 G N -0.688 108.167 108.800 0.091 0.000 2.418 309 G HA2 -0.319 3.636 3.960 -0.009 0.000 0.217 309 G HA3 -0.319 3.636 3.960 -0.009 0.000 0.217 309 G C 1.452 175.877 174.900 -0.791 0.000 1.158 309 G CA 0.774 45.661 45.100 -0.356 0.000 0.771 309 G HN 0.355 nan 8.290 nan 0.000 0.545 310 Y N 1.396 121.463 120.300 -0.388 0.000 2.097 310 Y HA -0.150 4.395 4.550 -0.008 0.000 0.282 310 Y C 2.924 178.789 175.900 -0.057 0.000 1.152 310 Y CA 1.881 59.902 58.100 -0.133 0.000 1.136 310 Y CB -0.427 38.099 38.460 0.109 0.000 0.975 310 Y HN 0.161 nan 8.280 nan 0.000 0.498 311 R N 0.237 120.843 120.500 0.177 0.000 2.094 311 R HA -0.210 4.124 4.340 -0.009 0.000 0.239 311 R C 1.705 178.073 176.300 0.114 0.000 1.137 311 R CA 2.307 58.479 56.100 0.119 0.000 0.943 311 R CB -0.519 29.803 30.300 0.037 0.000 0.850 311 R HN 0.318 nan 8.270 nan 0.000 0.433 312 D N 0.153 120.566 120.400 0.022 0.000 2.117 312 D HA -0.171 4.464 4.640 -0.009 0.000 0.197 312 D C 1.932 178.264 176.300 0.053 0.000 0.987 312 D CA 1.224 55.245 54.000 0.035 0.000 0.829 312 D CB -0.759 40.021 40.800 -0.034 0.000 0.961 312 D HN 0.308 nan 8.370 nan 0.000 0.460 313 C N 0.368 119.625 119.300 -0.071 0.000 2.432 313 C HA -0.067 4.388 4.460 -0.009 0.000 0.277 313 C C 2.813 177.973 174.990 0.283 0.000 1.249 313 C CA 0.326 59.321 59.018 -0.038 0.000 1.725 313 C CB -1.237 26.343 27.740 -0.268 0.000 2.028 313 C HN 0.280 nan 8.230 nan 0.000 0.477 314 L N -0.111 121.400 121.223 0.480 0.000 1.989 314 L HA -0.176 4.158 4.340 -0.009 0.000 0.211 314 L C 2.640 179.727 176.870 0.361 0.000 1.071 314 L CA 2.303 57.452 54.840 0.515 0.000 0.749 314 L CB -1.016 41.259 42.059 0.360 0.000 0.890 314 L HN 0.473 nan 8.230 nan 0.000 0.431 315 H N 0.223 119.396 119.070 0.173 0.000 2.352 315 H HA -0.197 4.353 4.556 -0.010 0.000 0.299 315 H C 2.156 177.537 175.328 0.088 0.000 1.097 315 H CA 2.034 58.142 56.048 0.101 0.000 1.311 315 H CB 0.109 29.905 29.762 0.056 0.000 1.377 315 H HN 0.334 nan 8.280 nan 0.000 0.504 316 E N -1.031 119.212 120.200 0.072 0.000 2.106 316 E HA -0.136 4.208 4.350 -0.009 0.000 0.192 316 E C 1.804 178.419 176.600 0.025 0.000 0.984 316 E CA 0.920 57.321 56.400 0.002 0.000 0.806 316 E CB -0.202 29.522 29.700 0.041 0.000 0.750 316 E HN 0.461 nan 8.360 nan 0.000 0.458 317 F N 1.970 121.948 119.950 0.046 0.000 2.113 317 F HA -0.176 4.345 4.527 -0.010 0.000 0.297 317 F C 1.842 177.650 175.800 0.013 0.000 1.103 317 F CA 1.893 59.943 58.000 0.083 0.000 1.248 317 F CB -0.272 38.885 39.000 0.261 0.000 0.999 317 F HN -0.094 nan 8.300 nan 0.000 0.475 318 D N -0.100 120.218 120.400 -0.137 0.000 2.123 318 D HA -0.209 4.425 4.640 -0.009 0.000 0.196 318 D C 2.023 178.121 176.300 -0.337 0.000 0.992 318 D CA 1.698 55.542 54.000 -0.261 0.000 0.833 318 D CB -0.147 40.602 40.800 -0.084 0.000 0.954 318 D HN 0.499 nan 8.370 nan 0.000 0.455 319 E N -0.491 119.508 120.200 -0.335 0.000 2.153 319 E HA -0.143 4.201 4.350 -0.009 0.000 0.194 319 E C 2.067 178.517 176.600 -0.250 0.000 0.988 319 E CA 0.625 56.850 56.400 -0.292 0.000 0.811 319 E CB 0.095 29.621 29.700 -0.291 0.000 0.746 319 E HN 0.318 nan 8.360 nan 0.000 0.466 320 R N 0.038 120.360 120.500 -0.298 0.000 2.254 320 R HA 0.019 4.354 4.340 -0.009 0.000 0.195 320 R C 2.236 178.336 176.300 -0.334 0.000 0.957 320 R CA 0.020 55.962 56.100 -0.263 0.000 1.024 320 R CB -0.105 30.079 30.300 -0.193 0.000 0.952 320 R HN 0.109 nan 8.270 nan 0.000 0.484 321 L N 2.618 123.533 121.223 -0.514 0.000 2.043 321 L HA -0.094 4.241 4.340 -0.009 0.000 0.212 321 L C -1.072 175.644 176.870 -0.258 0.000 1.075 321 L CA 2.031 56.586 54.840 -0.475 0.000 0.752 321 L CB -1.026 40.720 42.059 -0.521 0.000 0.891 321 L HN -0.012 nan 8.230 nan 0.000 0.432 322 P HA -0.138 nan 4.420 nan 0.000 0.222 322 P C 1.270 178.497 177.300 -0.122 0.000 1.147 322 P CA 1.345 64.349 63.100 -0.160 0.000 0.790 322 P CB -0.001 31.615 31.700 -0.139 0.000 0.780 323 E N -0.685 119.441 120.200 -0.123 0.000 2.107 323 E HA -0.085 4.259 4.350 -0.009 0.000 0.191 323 E C 1.960 178.514 176.600 -0.075 0.000 0.982 323 E CA 0.749 57.096 56.400 -0.089 0.000 0.809 323 E CB -0.433 29.216 29.700 -0.084 0.000 0.756 323 E HN 0.265 nan 8.360 nan 0.000 0.459 324 I N 1.017 121.535 120.570 -0.087 0.000 2.202 324 I HA -0.266 3.898 4.170 -0.009 0.000 0.242 324 I C 2.356 178.449 176.117 -0.040 0.000 1.091 324 I CA 1.050 62.316 61.300 -0.056 0.000 1.368 324 I CB -0.199 37.786 38.000 -0.025 0.000 1.058 324 I HN 0.102 nan 8.210 nan 0.000 0.410 325 I N 0.898 121.440 120.570 -0.047 0.000 2.226 325 I HA -0.282 3.882 4.170 -0.009 0.000 0.245 325 I C 2.764 178.884 176.117 0.005 0.000 1.100 325 I CA 1.303 62.598 61.300 -0.009 0.000 1.374 325 I CB -0.456 37.480 38.000 -0.106 0.000 1.057 325 I HN 0.187 nan 8.210 nan 0.000 0.413 326 A N 0.586 123.389 122.820 -0.029 0.000 2.024 326 A HA -0.107 4.208 4.320 -0.009 0.000 0.220 326 A C 2.364 179.939 177.584 -0.016 0.000 1.164 326 A CA 1.766 53.791 52.037 -0.020 0.000 0.643 326 A CB -0.557 18.423 19.000 -0.034 0.000 0.806 326 A HN 0.458 nan 8.150 nan 0.000 0.451 327 A N -1.221 121.582 122.820 -0.027 0.000 2.178 327 A HA 0.409 4.723 4.320 -0.009 0.000 0.211 327 A C 1.090 178.653 177.584 -0.035 0.000 1.157 327 A CA -0.114 51.900 52.037 -0.038 0.000 0.780 327 A CB -0.328 18.635 19.000 -0.062 0.000 0.828 327 A HN 0.525 nan 8.150 nan 0.000 0.476 328 M N 0.872 120.469 119.600 -0.005 0.000 2.248 328 M HA 0.133 4.608 4.480 -0.009 0.000 0.337 328 M C 0.126 176.440 176.300 0.024 0.000 1.121 328 M CA 0.432 55.750 55.300 0.030 0.000 1.155 328 M CB 0.595 33.243 32.600 0.080 0.000 1.514 328 M HN 0.123 nan 8.290 nan 0.000 0.452 329 K N 0.991 121.407 120.400 0.027 0.000 2.138 329 K HA 0.150 4.465 4.320 -0.009 0.000 0.251 329 K C 0.909 177.516 176.600 0.011 0.000 1.015 329 K CA -0.602 55.692 56.287 0.012 0.000 0.917 329 K CB 0.950 33.449 32.500 -0.001 0.000 1.021 329 K HN 0.449 nan 8.250 nan 0.000 0.485 330 V N 1.435 121.352 119.914 0.004 0.000 2.392 330 V HA -0.229 3.886 4.120 -0.009 0.000 0.249 330 V C 1.166 177.267 176.094 0.011 0.000 1.059 330 V CA 2.115 64.412 62.300 -0.006 0.000 1.051 330 V CB -0.619 31.203 31.823 -0.002 0.000 0.658 330 V HN 0.865 nan 8.190 nan 0.000 0.455 331 D N -1.479 118.943 120.400 0.038 0.000 2.395 331 D HA 0.075 4.710 4.640 -0.009 0.000 0.226 331 D C -0.065 176.343 176.300 0.180 0.000 1.146 331 D CA -0.238 53.825 54.000 0.104 0.000 0.830 331 D CB -0.291 40.529 40.800 0.033 0.000 0.958 331 D HN 0.287 nan 8.370 nan 0.000 0.501 332 D N 0.585 121.036 120.400 0.085 0.000 2.225 332 D HA 0.384 5.019 4.640 -0.009 0.000 0.249 332 D C -0.446 175.759 176.300 -0.158 0.000 1.052 332 D CA -0.537 53.471 54.000 0.012 0.000 0.909 332 D CB 1.871 42.713 40.800 0.071 0.000 1.186 332 D HN 0.089 nan 8.370 nan 0.000 0.431 333 L N 2.153 123.158 121.223 -0.364 0.000 2.329 333 L HA 0.514 4.848 4.340 -0.009 0.000 0.279 333 L C -1.638 175.115 176.870 -0.196 0.000 1.014 333 L CA -0.802 53.679 54.840 -0.599 0.000 0.814 333 L CB 1.527 42.905 42.059 -1.135 0.000 1.257 333 L HN 0.222 nan 8.230 nan 0.000 0.424 334 L N 5.771 126.945 121.223 -0.082 0.000 2.313 334 L HA 0.645 4.980 4.340 -0.009 0.000 0.283 334 L C -1.519 175.422 176.870 0.118 0.000 1.013 334 L CA -0.130 54.776 54.840 0.109 0.000 0.816 334 L CB 1.336 43.506 42.059 0.185 0.000 1.236 334 L HN 0.597 nan 8.230 nan 0.000 0.419 335 L N 6.469 127.781 121.223 0.149 0.000 2.362 335 L HA 0.584 4.919 4.340 -0.009 0.000 0.275 335 L C -0.818 176.141 176.870 0.148 0.000 0.998 335 L CA -0.503 54.431 54.840 0.155 0.000 0.820 335 L CB 1.928 44.084 42.059 0.162 0.000 1.270 335 L HN 0.541 nan 8.230 nan 0.000 0.415 336 I N 2.063 122.706 120.570 0.123 0.000 2.433 336 I HA 0.602 4.767 4.170 -0.009 0.000 0.292 336 I C 0.011 176.137 176.117 0.016 0.000 1.001 336 I CA -0.075 61.276 61.300 0.084 0.000 1.119 336 I CB 2.218 40.288 38.000 0.116 0.000 1.289 336 I HN 0.573 nan 8.210 nan 0.000 0.438 337 T N 3.521 118.055 114.554 -0.033 0.000 2.645 337 T HA 0.884 5.228 4.350 -0.009 0.000 0.300 337 T C -1.631 172.966 174.700 -0.172 0.000 1.210 337 T CA -0.316 61.724 62.100 -0.099 0.000 1.034 337 T CB 1.828 70.639 68.868 -0.094 0.000 1.537 337 T HN 0.712 nan 8.240 nan 0.000 0.492 338 A N 0.188 122.860 122.820 -0.247 0.000 2.552 338 A HA 0.711 5.026 4.320 -0.009 0.000 0.288 338 A C -0.446 176.890 177.584 -0.413 0.000 1.193 338 A CA 0.020 51.875 52.037 -0.303 0.000 0.713 338 A CB 1.235 20.055 19.000 -0.300 0.000 1.305 338 A HN 0.833 nan 8.150 nan 0.000 0.424 339 D N -1.518 118.638 120.400 -0.407 0.000 2.441 339 D HA 0.269 4.904 4.640 -0.009 0.000 0.210 339 D C 0.239 176.559 176.300 0.033 0.000 1.102 339 D CA 1.153 54.992 54.000 -0.269 0.000 0.840 339 D CB -0.062 40.623 40.800 -0.192 0.000 0.990 339 D HN 0.849 nan 8.370 nan 0.000 0.505 340 H N -3.320 115.741 119.070 -0.016 0.000 2.826 340 H HA 0.512 5.063 4.556 -0.009 0.000 0.258 340 H C -0.420 174.867 175.328 -0.068 0.000 1.454 340 H CA -0.967 55.089 56.048 0.012 0.000 1.121 340 H CB 0.473 30.218 29.762 -0.028 0.000 1.776 340 H HN 0.029 nan 8.280 nan 0.000 0.525 341 G N -0.953 107.906 108.800 0.099 0.000 2.521 341 G HA2 0.448 4.402 3.960 -0.009 0.000 0.323 341 G HA3 0.448 4.402 3.960 -0.009 0.000 0.323 341 G C -0.820 174.180 174.900 0.167 0.000 1.211 341 G CA -0.551 44.571 45.100 0.037 0.000 0.979 341 G HN 0.770 nan 8.290 nan 0.000 0.490 342 N N 0.101 118.862 118.700 0.103 0.000 2.884 342 N HA 0.037 4.772 4.740 -0.009 0.000 0.211 342 N C -1.518 174.079 175.510 0.145 0.000 1.442 342 N CA -0.557 52.581 53.050 0.147 0.000 0.757 342 N CB 0.949 39.530 38.487 0.157 0.000 1.461 342 N HN 0.432 nan 8.380 nan 0.000 0.557 343 D N 2.278 122.707 120.400 0.049 0.000 2.389 343 D HA 0.096 4.730 4.640 -0.009 0.000 0.263 343 D C -1.328 175.055 176.300 0.137 0.000 1.255 343 D CA -1.420 52.602 54.000 0.036 0.000 0.914 343 D CB 1.277 42.077 40.800 0.001 0.000 1.116 343 D HN 0.320 nan 8.370 nan 0.000 0.502 344 P HA -0.068 nan 4.420 nan 0.000 0.242 344 P C 0.817 178.203 177.300 0.144 0.000 1.197 344 P CA 0.711 63.923 63.100 0.187 0.000 0.765 344 P CB -0.012 31.830 31.700 0.238 0.000 0.936 345 T N -6.183 108.452 114.554 0.135 0.000 3.086 345 T HA 0.096 4.440 4.350 -0.009 0.000 0.250 345 T C 0.421 175.193 174.700 0.121 0.000 1.074 345 T CA -0.327 61.826 62.100 0.087 0.000 0.988 345 T CB -0.683 68.185 68.868 -0.000 0.000 0.988 345 T HN -0.053 nan 8.240 nan 0.000 0.530 346 Y N 1.733 122.047 120.300 0.024 0.000 2.354 346 Y HA 0.591 5.136 4.550 -0.010 0.000 0.322 346 Y C 0.970 176.870 175.900 0.000 0.000 1.253 346 Y CA -1.173 56.937 58.100 0.017 0.000 1.272 346 Y CB 0.921 39.412 38.460 0.051 0.000 1.255 346 Y HN 0.316 nan 8.280 nan 0.000 0.500 347 A N 2.293 124.938 122.820 -0.291 0.000 2.475 347 A HA 0.436 4.751 4.320 -0.009 0.000 0.239 347 A C 0.756 178.320 177.584 -0.033 0.000 1.087 347 A CA 0.551 52.477 52.037 -0.185 0.000 0.779 347 A CB -1.073 17.750 19.000 -0.293 0.000 1.036 347 A HN 1.563 nan 8.150 nan 0.000 0.506 348 G N -0.829 107.927 108.800 -0.073 0.000 2.750 348 G HA2 0.125 4.079 3.960 -0.009 0.000 0.228 348 G HA3 0.125 4.079 3.960 -0.009 0.000 0.228 348 G C 0.381 175.226 174.900 -0.091 0.000 1.367 348 G CA 0.697 45.723 45.100 -0.123 0.000 0.871 348 G HN 2.448 nan 8.290 nan 0.000 0.560 349 T N -3.022 111.406 114.554 -0.209 0.000 3.475 349 T HA 0.458 4.802 4.350 -0.009 0.000 0.310 349 T C -0.156 174.595 174.700 0.085 0.000 0.963 349 T CA 0.876 62.951 62.100 -0.042 0.000 0.985 349 T CB 0.699 69.556 68.868 -0.019 0.000 1.198 349 T HN 0.732 nan 8.240 nan 0.000 0.508 350 D N 1.077 121.442 120.400 -0.057 0.000 2.385 350 D HA 0.309 4.943 4.640 -0.009 0.000 0.254 350 D C 0.072 176.504 176.300 0.220 0.000 1.053 350 D CA -0.641 53.474 54.000 0.191 0.000 0.992 350 D CB 0.963 41.787 40.800 0.041 0.000 1.145 350 D HN 0.405 nan 8.370 nan 0.000 0.523 351 H N -0.664 118.485 119.070 0.131 0.000 2.998 351 H HA 0.201 4.751 4.556 -0.009 0.000 0.353 351 H C 0.045 175.381 175.328 0.013 0.000 1.099 351 H CA 0.156 56.213 56.048 0.015 0.000 1.393 351 H CB 0.431 30.079 29.762 -0.189 0.000 1.343 351 H HN 0.233 nan 8.280 nan 0.000 0.609 352 T N 0.267 114.897 114.554 0.127 0.000 2.829 352 T HA 0.297 4.641 4.350 -0.009 0.000 0.280 352 T C 0.027 174.696 174.700 -0.053 0.000 0.999 352 T CA -1.275 60.808 62.100 -0.029 0.000 0.983 352 T CB 1.946 70.704 68.868 -0.182 0.000 0.968 352 T HN 0.424 nan 8.240 nan 0.000 0.446 353 R N 2.024 122.443 120.500 -0.136 0.000 2.387 353 R HA 0.288 4.623 4.340 -0.009 0.000 0.321 353 R C -0.363 175.832 176.300 -0.175 0.000 1.174 353 R CA 0.264 56.209 56.100 -0.258 0.000 1.002 353 R CB -0.680 29.360 30.300 -0.434 0.000 1.028 353 R HN 0.779 nan 8.270 nan 0.000 0.482 354 E N 2.907 123.038 120.200 -0.115 0.000 2.369 354 E HA 0.188 4.533 4.350 -0.009 0.000 0.270 354 E C -0.923 175.670 176.600 -0.011 0.000 0.909 354 E CA -1.137 55.221 56.400 -0.070 0.000 0.775 354 E CB 1.201 30.881 29.700 -0.034 0.000 1.270 354 E HN 0.329 nan 8.360 nan 0.000 0.445 355 Y N 0.437 120.735 120.300 -0.003 0.000 2.550 355 Y HA 0.127 4.674 4.550 -0.006 0.000 0.343 355 Y C 0.607 176.507 175.900 0.001 0.000 1.245 355 Y CA -0.204 57.913 58.100 0.028 0.000 1.462 355 Y CB 0.498 38.946 38.460 -0.021 0.000 1.340 355 Y HN 0.197 nan 8.280 nan 0.000 0.604 356 V N 1.388 121.412 119.914 0.184 0.000 2.628 356 V HA 0.660 4.774 4.120 -0.009 0.000 0.306 356 V C -2.704 173.367 176.094 -0.039 0.000 1.045 356 V CA -3.003 59.289 62.300 -0.014 0.000 0.905 356 V CB 1.634 33.335 31.823 -0.202 0.000 0.997 356 V HN 0.553 nan 8.190 nan 0.000 0.436 357 P HA 0.253 nan 4.420 nan 0.000 0.272 357 P C -1.094 176.158 177.300 -0.080 0.000 1.223 357 P CA -0.216 62.835 63.100 -0.082 0.000 0.784 357 P CB 1.256 32.904 31.700 -0.087 0.000 0.923 358 L N 3.686 124.868 121.223 -0.069 0.000 2.406 358 L HA 0.458 4.793 4.340 -0.009 0.000 0.272 358 L C -1.270 175.586 176.870 -0.024 0.000 0.980 358 L CA -0.850 53.958 54.840 -0.052 0.000 0.831 358 L CB 1.056 43.056 42.059 -0.098 0.000 1.253 358 L HN 0.318 nan 8.230 nan 0.000 0.406 359 L N 4.737 125.977 121.223 0.029 0.000 2.341 359 L HA 0.780 5.115 4.340 -0.009 0.000 0.278 359 L C -0.136 176.821 176.870 0.146 0.000 1.005 359 L CA -0.552 54.336 54.840 0.080 0.000 0.818 359 L CB 1.858 43.968 42.059 0.085 0.000 1.259 359 L HN 0.710 nan 8.230 nan 0.000 0.418 360 A N 3.089 126.042 122.820 0.222 0.000 2.343 360 A HA 0.733 5.048 4.320 -0.009 0.000 0.308 360 A C -1.850 176.037 177.584 0.504 0.000 1.092 360 A CA -0.397 51.835 52.037 0.326 0.000 0.751 360 A CB 1.288 20.499 19.000 0.352 0.000 1.203 360 A HN 0.620 nan 8.150 nan 0.000 0.452 361 Y N 1.578 121.957 120.300 0.131 0.000 2.433 361 Y HA 0.659 5.203 4.550 -0.010 0.000 0.337 361 Y C -0.511 175.015 175.900 -0.623 0.000 1.026 361 Y CA -0.432 57.577 58.100 -0.151 0.000 1.037 361 Y CB 2.111 40.534 38.460 -0.063 0.000 1.245 361 Y HN 0.826 nan 8.280 nan 0.000 0.443 362 S N 6.299 120.618 115.700 -2.301 0.000 2.536 362 S HA 0.472 4.937 4.470 -0.009 0.000 0.271 362 S C -2.558 171.128 174.600 -1.523 0.000 1.134 362 S CA -1.634 55.576 58.200 -1.649 0.000 0.897 362 S CB 1.957 64.514 63.200 -1.072 0.000 1.094 362 S HN 0.490 nan 8.310 nan 0.000 0.473 363 P HA -0.065 nan 4.420 nan 0.000 0.221 363 P C 1.129 178.332 177.300 -0.163 0.000 1.145 363 P CA 1.038 63.945 63.100 -0.322 0.000 0.795 363 P CB -0.000 31.641 31.700 -0.098 0.000 0.775 364 S N -2.372 113.245 115.700 -0.138 0.000 2.603 364 S HA 0.031 4.496 4.470 -0.009 0.000 0.220 364 S C 0.571 175.283 174.600 0.187 0.000 0.967 364 S CA -0.319 57.902 58.200 0.036 0.000 0.920 364 S CB -1.275 61.970 63.200 0.075 0.000 0.773 364 S HN 0.027 nan 8.310 nan 0.000 0.529 365 F N 2.918 122.886 119.950 0.030 0.000 2.529 365 F HA 0.108 4.630 4.527 -0.008 0.000 0.365 365 F C 1.878 177.721 175.800 0.071 0.000 1.102 365 F CA 0.061 58.117 58.000 0.093 0.000 1.271 365 F CB 0.905 39.952 39.000 0.079 0.000 1.120 365 F HN 0.266 nan 8.300 nan 0.000 0.579 366 T N -0.460 114.249 114.554 0.259 0.000 3.092 366 T HA 0.462 4.806 4.350 -0.009 0.000 0.258 366 T C 0.318 175.080 174.700 0.105 0.000 1.031 366 T CA -0.010 62.175 62.100 0.142 0.000 0.925 366 T CB 0.272 69.198 68.868 0.097 0.000 1.036 366 T HN 0.753 nan 8.240 nan 0.000 0.544 367 G N 0.987 109.844 108.800 0.096 0.000 2.663 367 G HA2 0.624 4.578 3.960 -0.009 0.000 0.299 367 G HA3 0.624 4.578 3.960 -0.009 0.000 0.299 367 G C -2.012 172.646 174.900 -0.404 0.000 1.372 367 G CA -0.962 44.129 45.100 -0.015 0.000 0.781 367 G HN 0.567 nan 8.290 nan 0.000 0.491 368 N N -2.437 115.851 118.700 -0.687 0.000 3.227 368 N HA 0.804 5.538 4.740 -0.009 0.000 0.241 368 N C 0.095 175.163 175.510 -0.736 0.000 1.480 368 N CA 0.113 52.499 53.050 -1.106 0.000 0.886 368 N CB 1.370 39.609 38.487 -0.415 0.000 1.406 368 N HN 1.984 nan 8.380 nan 0.000 0.514 369 G N -1.239 107.245 108.800 -0.526 0.000 2.240 369 G HA2 0.257 4.212 3.960 -0.009 0.000 0.199 369 G HA3 0.257 4.212 3.960 -0.009 0.000 0.199 369 G C -2.070 172.813 174.900 -0.029 0.000 1.342 369 G CA -0.153 44.846 45.100 -0.169 0.000 1.145 369 G HN 1.034 nan 8.290 nan 0.000 0.477 370 V N 1.372 121.307 119.914 0.036 0.000 2.588 370 V HA 0.661 4.776 4.120 -0.009 0.000 0.304 370 V C 0.344 176.455 176.094 0.028 0.000 1.042 370 V CA -0.640 61.671 62.300 0.017 0.000 0.877 370 V CB 1.388 33.194 31.823 -0.029 0.000 0.996 370 V HN 0.700 nan 8.190 nan 0.000 0.425 371 L N 4.858 126.068 121.223 -0.022 0.000 2.399 371 L HA 0.522 4.857 4.340 -0.009 0.000 0.265 371 L C -2.270 174.549 176.870 -0.085 0.000 1.089 371 L CA -1.875 52.917 54.840 -0.080 0.000 0.802 371 L CB 1.353 43.293 42.059 -0.199 0.000 1.180 371 L HN 0.376 nan 8.230 nan 0.000 0.454 372 P HA -0.021 nan 4.420 nan 0.000 0.265 372 P C -0.490 176.766 177.300 -0.073 0.000 1.187 372 P CA -0.250 62.819 63.100 -0.052 0.000 0.766 372 P CB 0.372 32.061 31.700 -0.019 0.000 0.820 373 V N 2.755 122.622 119.914 -0.079 0.000 2.720 373 V HA 0.263 4.378 4.120 -0.009 0.000 0.307 373 V C 1.265 177.317 176.094 -0.070 0.000 1.071 373 V CA 1.516 63.757 62.300 -0.100 0.000 1.199 373 V CB -0.076 31.673 31.823 -0.122 0.000 0.900 373 V HN 0.880 nan 8.190 nan 0.000 0.494 374 G N 3.403 112.158 108.800 -0.075 0.000 3.247 374 G HA2 0.675 4.630 3.960 -0.009 0.000 0.226 374 G HA3 0.675 4.630 3.960 -0.009 0.000 0.226 374 G C -1.411 173.380 174.900 -0.182 0.000 1.220 374 G CA -0.615 44.466 45.100 -0.031 0.000 0.875 374 G HN 0.694 nan 8.290 nan 0.000 0.606 375 H N -2.092 117.095 119.070 0.195 0.000 2.821 375 H HA 0.377 4.928 4.556 -0.008 0.000 0.373 375 H C 0.214 175.729 175.328 0.311 0.000 1.165 375 H CA -0.596 55.586 56.048 0.223 0.000 1.154 375 H CB 2.079 31.929 29.762 0.147 0.000 1.765 375 H HN 0.473 nan 8.280 nan 0.000 0.549 376 Y N 0.736 121.167 120.300 0.220 0.000 2.102 376 Y HA -0.315 4.229 4.550 -0.010 0.000 0.280 376 Y C 2.403 178.407 175.900 0.173 0.000 1.178 376 Y CA 0.856 59.058 58.100 0.170 0.000 1.146 376 Y CB -0.052 38.498 38.460 0.150 0.000 0.968 376 Y HN 0.737 nan 8.280 nan 0.000 0.504 377 A N -0.173 122.852 122.820 0.342 0.000 2.209 377 A HA -0.138 4.177 4.320 -0.009 0.000 0.212 377 A C 1.429 179.102 177.584 0.149 0.000 1.158 377 A CA 1.327 53.493 52.037 0.215 0.000 0.742 377 A CB -0.470 18.628 19.000 0.163 0.000 0.790 377 A HN 0.382 nan 8.150 nan 0.000 0.472 378 D N 0.348 120.873 120.400 0.209 0.000 2.221 378 D HA -0.141 4.494 4.640 -0.009 0.000 0.204 378 D C 1.662 177.970 176.300 0.012 0.000 0.982 378 D CA 0.890 54.989 54.000 0.164 0.000 0.857 378 D CB -0.261 40.768 40.800 0.381 0.000 0.934 378 D HN 0.577 nan 8.370 nan 0.000 0.475 379 I N 1.064 121.710 120.570 0.127 0.000 2.113 379 I HA -0.316 3.848 4.170 -0.009 0.000 0.238 379 I C 2.606 178.646 176.117 -0.129 0.000 1.070 379 I CA 1.444 62.759 61.300 0.025 0.000 1.332 379 I CB -0.403 37.653 38.000 0.094 0.000 1.044 379 I HN 0.035 nan 8.210 nan 0.000 0.402 380 S N 1.428 117.082 115.700 -0.077 0.000 2.374 380 S HA -0.254 4.211 4.470 -0.009 0.000 0.227 380 S C 2.195 176.703 174.600 -0.153 0.000 1.037 380 S CA 1.273 59.397 58.200 -0.127 0.000 1.024 380 S CB -0.722 62.455 63.200 -0.039 0.000 0.861 380 S HN 0.431 nan 8.310 nan 0.000 0.456 381 A N 1.401 124.143 122.820 -0.130 0.000 1.929 381 A HA 0.044 4.359 4.320 -0.009 0.000 0.216 381 A C 2.430 179.884 177.584 -0.216 0.000 1.176 381 A CA 1.849 53.803 52.037 -0.137 0.000 0.628 381 A CB -1.559 17.387 19.000 -0.090 0.000 0.816 381 A HN 0.598 nan 8.150 nan 0.000 0.444 382 T N 0.563 114.899 114.554 -0.364 0.000 2.684 382 T HA -0.138 4.207 4.350 -0.009 0.000 0.267 382 T C 1.789 176.319 174.700 -0.284 0.000 1.036 382 T CA 1.680 63.502 62.100 -0.464 0.000 1.148 382 T CB -0.435 67.870 68.868 -0.939 0.000 0.863 382 T HN 0.427 nan 8.240 nan 0.000 0.436 383 I N 1.343 121.760 120.570 -0.255 0.000 2.179 383 I HA -0.191 3.973 4.170 -0.009 0.000 0.242 383 I C 2.912 178.983 176.117 -0.076 0.000 1.088 383 I CA 1.168 62.357 61.300 -0.185 0.000 1.357 383 I CB -0.502 37.279 38.000 -0.365 0.000 1.051 383 I HN 0.193 nan 8.210 nan 0.000 0.409 384 A N 0.377 123.131 122.820 -0.109 0.000 1.883 384 A HA -0.315 3.999 4.320 -0.009 0.000 0.217 384 A C 2.069 179.629 177.584 -0.041 0.000 1.186 384 A CA 2.340 54.347 52.037 -0.050 0.000 0.624 384 A CB -0.763 18.195 19.000 -0.071 0.000 0.822 384 A HN 0.459 nan 8.150 nan 0.000 0.444 385 D N -0.143 120.202 120.400 -0.092 0.000 2.104 385 D HA -0.202 4.432 4.640 -0.009 0.000 0.194 385 D C 1.765 177.993 176.300 -0.120 0.000 0.994 385 D CA 1.724 55.666 54.000 -0.097 0.000 0.830 385 D CB -0.448 40.279 40.800 -0.122 0.000 0.959 385 D HN 0.516 nan 8.370 nan 0.000 0.452 386 N N -1.199 117.390 118.700 -0.186 0.000 2.120 386 N HA -0.126 4.608 4.740 -0.009 0.000 0.188 386 N C 1.299 176.560 175.510 -0.415 0.000 1.024 386 N CA 1.114 53.964 53.050 -0.334 0.000 0.852 386 N CB -0.322 37.884 38.487 -0.468 0.000 1.003 386 N HN 0.160 nan 8.380 nan 0.000 0.424 387 F N -0.756 119.169 119.950 -0.043 0.000 2.693 387 F HA 0.346 4.867 4.527 -0.009 0.000 0.303 387 F C 1.551 177.329 175.800 -0.036 0.000 1.097 387 F CA 0.102 58.082 58.000 -0.032 0.000 1.330 387 F CB 0.392 39.370 39.000 -0.036 0.000 1.067 387 F HN 0.113 nan 8.300 nan 0.000 0.565 388 G N 1.541 110.382 108.800 0.068 0.000 2.198 388 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.257 388 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.257 388 G C -0.051 174.868 174.900 0.033 0.000 1.042 388 G CA 0.246 45.364 45.100 0.031 0.000 0.791 388 G HN 0.454 nan 8.290 nan 0.000 0.502 389 V N -3.774 116.160 119.914 0.033 0.000 3.096 389 V HA 0.855 4.969 4.120 -0.009 0.000 0.319 389 V C 0.254 176.340 176.094 -0.012 0.000 1.103 389 V CA -1.470 60.835 62.300 0.009 0.000 1.016 389 V CB 1.792 33.617 31.823 0.005 0.000 1.090 389 V HN 0.035 nan 8.190 nan 0.000 0.449 390 D N 2.138 122.527 120.400 -0.018 0.000 2.382 390 D HA 0.323 4.957 4.640 -0.009 0.000 0.240 390 D C 0.721 177.002 176.300 -0.032 0.000 1.146 390 D CA 0.457 54.444 54.000 -0.022 0.000 0.897 390 D CB 1.232 42.021 40.800 -0.019 0.000 1.197 390 D HN 1.029 nan 8.370 nan 0.000 0.432 391 T N -1.365 113.170 114.554 -0.031 0.000 2.802 391 T HA 0.513 4.857 4.350 -0.009 0.000 0.305 391 T C 0.654 175.341 174.700 -0.023 0.000 1.053 391 T CA -0.587 61.494 62.100 -0.032 0.000 1.058 391 T CB 1.142 69.994 68.868 -0.026 0.000 0.988 391 T HN 0.348 nan 8.240 nan 0.000 0.539 392 A N 1.231 124.040 122.820 -0.017 0.000 3.893 392 A HA 0.503 4.818 4.320 -0.009 0.000 0.178 392 A C 2.120 179.709 177.584 0.008 0.000 1.767 392 A CA -0.253 51.777 52.037 -0.011 0.000 1.675 392 A CB -0.473 18.517 19.000 -0.016 0.000 1.358 392 A HN 0.878 nan 8.150 nan 0.000 0.477 393 M N -0.554 119.061 119.600 0.024 0.000 2.193 393 M HA 0.180 4.655 4.480 -0.009 0.000 0.265 393 M C 0.373 176.696 176.300 0.040 0.000 1.071 393 M CA 1.251 56.578 55.300 0.045 0.000 1.140 393 M CB -0.207 32.441 32.600 0.080 0.000 1.369 393 M HN 0.631 nan 8.290 nan 0.000 0.423 394 I N -3.512 117.084 120.570 0.043 0.000 3.191 394 I HA 0.925 5.089 4.170 -0.009 0.000 0.313 394 I C -0.398 175.742 176.117 0.038 0.000 1.193 394 I CA -1.029 60.291 61.300 0.035 0.000 0.968 394 I CB 2.067 40.090 38.000 0.039 0.000 1.262 394 I HN 0.177 nan 8.210 nan 0.000 0.456 395 G N 1.629 110.448 108.800 0.031 0.000 2.592 395 G HA2 0.132 4.087 3.960 -0.009 0.000 0.685 395 G HA3 0.132 4.087 3.960 -0.009 0.000 0.685 395 G C -1.704 173.212 174.900 0.026 0.000 1.278 395 G CA -0.918 44.212 45.100 0.050 0.000 0.822 395 G HN 0.895 nan 8.290 nan 0.000 0.652 396 E N 0.159 120.387 120.200 0.046 0.000 2.272 396 E HA 0.553 4.898 4.350 -0.009 0.000 0.269 396 E C -0.109 176.487 176.600 -0.006 0.000 0.877 396 E CA -0.831 55.585 56.400 0.025 0.000 0.755 396 E CB 2.208 31.943 29.700 0.059 0.000 1.192 396 E HN 0.595 nan 8.360 nan 0.000 0.422 397 S N 1.854 117.511 115.700 -0.072 0.000 2.549 397 S HA 0.108 4.572 4.470 -0.009 0.000 0.283 397 S C 0.210 174.745 174.600 -0.107 0.000 1.320 397 S CA -0.358 57.727 58.200 -0.191 0.000 1.058 397 S CB 0.047 63.151 63.200 -0.158 0.000 0.882 397 S HN 0.542 nan 8.310 nan 0.000 0.498 398 F N 3.703 123.640 119.950 -0.022 0.000 2.684 398 F HA 0.396 4.919 4.527 -0.007 0.000 0.298 398 F C 0.966 176.723 175.800 -0.072 0.000 1.120 398 F CA -0.764 57.206 58.000 -0.050 0.000 1.332 398 F CB -0.187 38.782 39.000 -0.052 0.000 0.986 398 F HN 0.491 nan 8.300 nan 0.000 0.524 399 L N 1.284 122.456 121.223 -0.085 0.000 2.083 399 L HA -0.129 4.205 4.340 -0.009 0.000 0.209 399 L C 1.665 178.530 176.870 -0.009 0.000 1.083 399 L CA 1.905 56.728 54.840 -0.028 0.000 0.752 399 L CB -0.664 41.347 42.059 -0.080 0.000 0.899 399 L HN 0.108 nan 8.230 nan 0.000 0.433 400 D N -0.615 119.765 120.400 -0.034 0.000 2.264 400 D HA -0.119 4.515 4.640 -0.009 0.000 0.208 400 D C 1.922 178.167 176.300 -0.090 0.000 0.966 400 D CA 0.649 54.616 54.000 -0.055 0.000 0.864 400 D CB 0.036 40.810 40.800 -0.045 0.000 0.933 400 D HN 0.362 nan 8.370 nan 0.000 0.499 401 K N 0.211 120.544 120.400 -0.113 0.000 2.296 401 K HA 0.070 4.384 4.320 -0.009 0.000 0.200 401 K C 2.017 178.281 176.600 -0.560 0.000 1.048 401 K CA 0.192 56.318 56.287 -0.269 0.000 0.966 401 K CB 0.256 32.604 32.500 -0.254 0.000 0.754 401 K HN 0.276 nan 8.250 nan 0.000 0.466 402 L N 0.102 121.104 121.223 -0.368 0.000 2.416 402 L HA 0.185 4.520 4.340 -0.009 0.000 0.216 402 L C 1.249 178.073 176.870 -0.077 0.000 1.098 402 L CA 0.378 54.993 54.840 -0.376 0.000 0.840 402 L CB 0.051 42.150 42.059 0.068 0.000 0.981 402 L HN -0.015 nan 8.230 nan 0.000 0.462 403 I N 0.000 120.540 120.570 -0.051 0.000 2.984 403 I HA 0.000 4.164 4.170 -0.009 0.000 0.288 403 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 403 I CB 0.000 37.930 38.000 -0.116 0.000 1.214 403 I HN 0.000 nan 8.210 nan 0.000 0.494