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 2he8_1_B DATA FIRST_RESID 5 DATA SEQUENCE CHCVILNDGN FIPVLGFGTA LPLECPKSKA KELTKIAIDA GFHHFDSASV DATA SEQUENCE YNTEDHVGEA IRSKIADGTV RREDIFYTSK VWCTSLHPEL VRASLERSLQ DATA SEQUENCE KLQFDYVDLY LIHYPMALKP GEENFPVDEH GKLIFDRVDL CATWEAMEKC DATA SEQUENCE KDAGLTKSIG VSNFNYRQLE MILNKPGLKY KPVCNQVECH PYLNQMKLLD DATA SEQUENCE FCKSKDIVLV AYGVLGTQRY GGWVDQNSPV LLDEPVLGSM AKKYNRTPAL DATA SEQUENCE IALRYQLQRG IVVLNTSLKE ERIKENMQVF EFQLSSEDMK VLDGLNRNMR DATA SEQUENCE YIPAAIFKGH PNWPFLDEY 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 5 C HA 0.000 nan 4.460 nan 0.000 0.325 5 C C 0.000 174.892 174.990 -0.163 0.000 1.270 5 C CA 0.000 58.903 59.018 -0.192 0.000 1.963 5 C CB 0.000 27.623 27.740 -0.194 0.000 2.134 6 H N 4.108 123.023 119.070 -0.259 0.000 3.330 6 H HA 0.361 4.917 4.556 -0.000 0.000 0.260 6 H C 0.142 175.414 175.328 -0.094 0.000 1.439 6 H CA 0.735 56.621 56.048 -0.270 0.000 1.540 6 H CB -0.391 28.992 29.762 -0.631 0.000 1.698 6 H HN 0.805 nan 8.280 nan 0.000 0.516 7 C N 3.856 123.177 119.300 0.035 0.000 2.454 7 C HA 0.576 5.036 4.460 -0.000 0.000 0.336 7 C C 0.027 175.145 174.990 0.214 0.000 1.189 7 C CA -0.742 58.346 59.018 0.117 0.000 1.877 7 C CB 1.390 29.173 27.740 0.071 0.000 2.348 7 C HN 0.651 nan 8.230 nan 0.000 0.508 8 V N 1.475 121.532 119.914 0.239 0.000 2.914 8 V HA 0.637 4.757 4.120 -0.000 0.000 0.314 8 V C -0.390 175.739 176.094 0.058 0.000 1.084 8 V CA -0.744 61.672 62.300 0.192 0.000 0.963 8 V CB 1.518 33.386 31.823 0.076 0.000 1.025 8 V HN 0.879 nan 8.190 nan 0.000 0.432 9 I N 2.709 123.158 120.570 -0.201 0.000 2.638 9 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 9 I C -0.472 175.406 176.117 -0.400 0.000 1.088 9 I CA -0.298 60.535 61.300 -0.779 0.000 1.397 9 I CB 0.823 38.385 38.000 -0.729 0.000 1.414 9 I HN 0.645 nan 8.210 nan 0.000 0.566 10 L N 5.163 126.144 121.223 -0.403 0.000 2.332 10 L HA 0.335 4.675 4.340 -0.000 0.000 0.269 10 L C 0.834 177.607 176.870 -0.162 0.000 1.016 10 L CA -0.835 53.889 54.840 -0.193 0.000 0.809 10 L CB 1.273 43.268 42.059 -0.107 0.000 1.280 10 L HN 0.656 nan 8.230 nan 0.000 0.447 11 N N -0.598 118.052 118.700 -0.084 0.000 2.609 11 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 11 N C 0.373 175.869 175.510 -0.024 0.000 1.157 11 N CA 0.584 53.602 53.050 -0.052 0.000 0.918 11 N CB -0.294 38.180 38.487 -0.022 0.000 0.978 11 N HN 0.632 nan 8.380 nan 0.000 0.448 12 D N -2.489 117.888 120.400 -0.039 0.000 2.501 12 D HA 0.214 4.854 4.640 -0.000 0.000 0.224 12 D C 1.166 177.437 176.300 -0.048 0.000 1.202 12 D CA -0.032 53.957 54.000 -0.019 0.000 0.829 12 D CB -0.285 40.495 40.800 -0.034 0.000 1.023 12 D HN 0.221 nan 8.370 nan 0.000 0.499 13 G N 0.416 109.157 108.800 -0.098 0.000 2.284 13 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.247 13 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.247 13 G C 0.333 175.149 174.900 -0.139 0.000 1.012 13 G CA -0.028 45.007 45.100 -0.108 0.000 0.618 13 G HN 0.433 nan 8.290 nan 0.000 0.521 14 N N 0.093 118.732 118.700 -0.101 0.000 2.467 14 N HA 0.610 5.350 4.740 -0.000 0.000 0.262 14 N C -0.539 174.897 175.510 -0.122 0.000 1.234 14 N CA 0.312 53.371 53.050 0.015 0.000 0.952 14 N CB 0.404 38.935 38.487 0.074 0.000 1.158 14 N HN 0.113 nan 8.380 nan 0.000 0.463 15 F N 0.464 120.465 119.950 0.084 0.000 2.492 15 F HA 0.559 5.086 4.527 0.000 0.000 0.327 15 F C 0.478 176.295 175.800 0.028 0.000 1.079 15 F CA -0.784 57.241 58.000 0.041 0.000 0.967 15 F CB 1.487 40.494 39.000 0.011 0.000 1.169 15 F HN 0.165 nan 8.300 nan 0.000 0.472 16 I N 3.768 124.337 120.570 -0.002 0.000 2.582 16 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 16 I C -2.763 173.199 176.117 -0.259 0.000 1.066 16 I CA -2.735 58.263 61.300 -0.502 0.000 1.053 16 I CB 2.540 40.059 38.000 -0.801 0.000 1.241 16 I HN 0.266 nan 8.210 nan 0.000 0.421 17 P HA -0.007 nan 4.420 nan 0.000 0.268 17 P C 0.847 178.204 177.300 0.095 0.000 1.204 17 P CA -0.232 62.881 63.100 0.021 0.000 0.768 17 P CB 0.751 32.533 31.700 0.137 0.000 0.842 18 V N 1.855 121.855 119.914 0.143 0.000 3.078 18 V HA -0.013 4.107 4.120 -0.000 0.000 0.265 18 V C 0.588 176.745 176.094 0.106 0.000 1.122 18 V CA 1.141 63.514 62.300 0.123 0.000 1.141 18 V CB -0.898 31.002 31.823 0.128 0.000 0.735 18 V HN 0.290 nan 8.190 nan 0.000 0.498 19 L N 1.419 122.732 121.223 0.150 0.000 2.356 19 L HA 0.955 5.295 4.340 -0.000 0.000 0.277 19 L C -0.032 176.873 176.870 0.059 0.000 0.996 19 L CA 0.087 54.956 54.840 0.048 0.000 0.822 19 L CB 1.291 43.332 42.059 -0.030 0.000 1.256 19 L HN 0.207 nan 8.230 nan 0.000 0.413 20 G N 2.957 111.735 108.800 -0.037 0.000 2.574 20 G HA2 0.506 4.466 3.960 -0.000 0.000 0.299 20 G HA3 0.506 4.466 3.960 -0.000 0.000 0.299 20 G C -2.023 172.898 174.900 0.035 0.000 1.298 20 G CA -0.537 44.400 45.100 -0.272 0.000 0.952 20 G HN 0.447 nan 8.290 nan 0.000 0.477 21 F N 1.578 121.358 119.950 -0.284 0.000 2.411 21 F HA 0.634 5.161 4.527 0.000 0.000 0.352 21 F C 0.691 176.370 175.800 -0.202 0.000 1.123 21 F CA -0.668 57.094 58.000 -0.396 0.000 1.044 21 F CB 1.471 39.968 39.000 -0.839 0.000 1.135 21 F HN 0.596 nan 8.300 nan 0.000 0.461 22 G N 2.569 110.980 108.800 -0.649 0.000 2.432 22 G HA2 0.354 4.314 3.960 -0.000 0.000 0.257 22 G HA3 0.354 4.314 3.960 -0.000 0.000 0.257 22 G C 0.473 175.109 174.900 -0.440 0.000 1.238 22 G CA 0.003 44.862 45.100 -0.403 0.000 0.838 22 G HN 0.816 nan 8.290 nan 0.000 0.547 23 T N -1.144 113.354 114.554 -0.093 0.000 3.092 23 T HA 0.510 4.860 4.350 -0.000 0.000 0.258 23 T C 0.986 175.584 174.700 -0.170 0.000 1.031 23 T CA 0.345 62.464 62.100 0.031 0.000 0.925 23 T CB 0.321 69.351 68.868 0.269 0.000 1.036 23 T HN 0.768 nan 8.240 nan 0.000 0.544 24 A N 1.815 124.324 122.820 -0.518 0.000 2.409 24 A HA 0.666 4.986 4.320 -0.000 0.000 0.262 24 A C 0.019 177.381 177.584 -0.370 0.000 1.113 24 A CA -0.488 51.074 52.037 -0.792 0.000 0.790 24 A CB 0.085 18.400 19.000 -1.141 0.000 1.046 24 A HN 0.610 nan 8.150 nan 0.000 0.496 25 L N 2.913 123.989 121.223 -0.245 0.000 2.334 25 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 25 L C -2.082 174.721 176.870 -0.112 0.000 1.020 25 L CA -2.092 52.665 54.840 -0.138 0.000 0.812 25 L CB 1.567 43.578 42.059 -0.081 0.000 1.264 25 L HN 0.476 nan 8.230 nan 0.000 0.439 26 P HA 0.078 nan 4.420 nan 0.000 0.271 26 P C 0.827 178.100 177.300 -0.045 0.000 1.216 26 P CA -0.256 62.807 63.100 -0.061 0.000 0.771 26 P CB 0.730 32.400 31.700 -0.051 0.000 0.864 27 L N 2.171 123.373 121.223 -0.035 0.000 2.357 27 L HA -0.189 4.151 4.340 -0.000 0.000 0.220 27 L C 1.452 178.310 176.870 -0.021 0.000 1.123 27 L CA 1.432 56.257 54.840 -0.025 0.000 0.782 27 L CB -0.132 41.914 42.059 -0.022 0.000 0.910 27 L HN 0.535 nan 8.230 nan 0.000 0.442 28 E N -1.227 118.959 120.200 -0.022 0.000 2.349 28 E HA 0.092 4.442 4.350 -0.000 0.000 0.201 28 E C -0.429 176.158 176.600 -0.022 0.000 1.087 28 E CA -0.249 56.141 56.400 -0.018 0.000 1.128 28 E CB -0.302 29.390 29.700 -0.014 0.000 1.188 28 E HN 0.219 nan 8.360 nan 0.000 0.445 29 C N 1.367 120.650 119.300 -0.029 0.000 2.547 29 C HA 0.477 4.937 4.460 -0.000 0.000 0.313 29 C C -2.446 172.517 174.990 -0.046 0.000 1.191 29 C CA -1.474 57.522 59.018 -0.036 0.000 1.474 29 C CB 1.612 29.328 27.740 -0.041 0.000 2.081 29 C HN 0.278 nan 8.230 nan 0.000 0.476 30 P HA 0.127 nan 4.420 nan 0.000 0.267 30 P C 0.661 177.880 177.300 -0.136 0.000 1.205 30 P CA 0.064 63.120 63.100 -0.074 0.000 0.765 30 P CB 0.593 32.252 31.700 -0.068 0.000 0.828 31 K N 1.485 121.794 120.400 -0.151 0.000 2.286 31 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 31 K C 1.660 177.853 176.600 -0.679 0.000 1.045 31 K CA 1.751 57.893 56.287 -0.241 0.000 0.935 31 K CB -0.767 31.692 32.500 -0.068 0.000 0.737 31 K HN 0.593 nan 8.250 nan 0.000 0.460 32 S N 0.434 115.689 115.700 -0.742 0.000 2.481 32 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 32 S C 1.804 176.230 174.600 -0.290 0.000 0.996 32 S CA 0.484 58.237 58.200 -0.745 0.000 0.942 32 S CB 0.075 63.108 63.200 -0.279 0.000 0.768 32 S HN 0.043 nan 8.310 nan 0.000 0.520 33 K N 1.987 122.270 120.400 -0.196 0.000 2.160 33 K HA 0.046 4.366 4.320 -0.000 0.000 0.206 33 K C 2.187 178.761 176.600 -0.044 0.000 1.047 33 K CA 1.333 57.569 56.287 -0.085 0.000 0.930 33 K CB -0.998 31.465 32.500 -0.061 0.000 0.720 33 K HN 0.536 nan 8.250 nan 0.000 0.450 34 A N 1.001 123.788 122.820 -0.055 0.000 2.019 34 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 34 A C 2.142 179.760 177.584 0.057 0.000 1.164 34 A CA 1.754 53.817 52.037 0.043 0.000 0.644 34 A CB -0.312 18.734 19.000 0.076 0.000 0.805 34 A HN 0.343 nan 8.150 nan 0.000 0.449 35 K N -0.402 120.018 120.400 0.034 0.000 2.031 35 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 35 K C 2.054 178.653 176.600 -0.001 0.000 1.049 35 K CA 1.611 57.923 56.287 0.041 0.000 0.939 35 K CB -0.125 32.423 32.500 0.080 0.000 0.717 35 K HN 0.361 nan 8.250 nan 0.000 0.438 36 E N 0.973 121.169 120.200 -0.007 0.000 2.106 36 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 36 E C 1.905 178.483 176.600 -0.037 0.000 0.984 36 E CA 1.166 57.555 56.400 -0.018 0.000 0.806 36 E CB -0.177 29.515 29.700 -0.014 0.000 0.750 36 E HN 0.352 nan 8.360 nan 0.000 0.458 37 L N -0.140 121.069 121.223 -0.024 0.000 2.027 37 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 37 L C 2.449 179.200 176.870 -0.199 0.000 1.074 37 L CA 1.701 56.504 54.840 -0.061 0.000 0.745 37 L CB -0.748 41.363 42.059 0.086 0.000 0.898 37 L HN 0.177 nan 8.230 nan 0.000 0.433 38 T N -0.499 113.989 114.554 -0.109 0.000 2.788 38 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 38 T C 1.919 176.517 174.700 -0.169 0.000 1.044 38 T CA 1.207 63.210 62.100 -0.162 0.000 1.139 38 T CB -0.085 68.671 68.868 -0.187 0.000 0.867 38 T HN 0.265 nan 8.240 nan 0.000 0.454 39 K N 0.449 120.781 120.400 -0.114 0.000 2.097 39 K HA 0.079 4.399 4.320 -0.000 0.000 0.205 39 K C 2.232 178.798 176.600 -0.057 0.000 1.050 39 K CA 0.933 57.176 56.287 -0.073 0.000 0.938 39 K CB -0.259 32.213 32.500 -0.045 0.000 0.718 39 K HN 0.341 nan 8.250 nan 0.000 0.442 40 I N 0.995 121.514 120.570 -0.085 0.000 2.179 40 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 40 I C 2.525 178.590 176.117 -0.085 0.000 1.088 40 I CA 1.105 62.359 61.300 -0.076 0.000 1.357 40 I CB -0.406 37.538 38.000 -0.093 0.000 1.051 40 I HN 0.134 nan 8.210 nan 0.000 0.409 41 A N 1.200 123.889 122.820 -0.218 0.000 1.883 41 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 41 A C 2.311 179.982 177.584 0.145 0.000 1.186 41 A CA 1.594 53.492 52.037 -0.230 0.000 0.624 41 A CB -0.911 17.637 19.000 -0.754 0.000 0.822 41 A HN 0.380 nan 8.150 nan 0.000 0.444 42 I N -0.059 120.621 120.570 0.183 0.000 2.208 42 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 42 I C 1.755 177.918 176.117 0.077 0.000 1.097 42 I CA 1.652 63.058 61.300 0.177 0.000 1.363 42 I CB -0.477 37.576 38.000 0.089 0.000 1.051 42 I HN 0.308 nan 8.210 nan 0.000 0.413 43 D N 0.923 121.355 120.400 0.053 0.000 2.183 43 D HA -0.069 4.571 4.640 -0.000 0.000 0.203 43 D C 2.139 178.475 176.300 0.060 0.000 0.969 43 D CA 1.286 55.311 54.000 0.043 0.000 0.842 43 D CB 0.013 40.830 40.800 0.028 0.000 0.957 43 D HN 0.336 nan 8.370 nan 0.000 0.484 44 A N -0.165 122.712 122.820 0.095 0.000 2.209 44 A HA 0.302 4.622 4.320 -0.000 0.000 0.212 44 A C 1.800 179.457 177.584 0.122 0.000 1.158 44 A CA 1.459 53.576 52.037 0.133 0.000 0.742 44 A CB -0.080 19.044 19.000 0.207 0.000 0.790 44 A HN 0.297 nan 8.150 nan 0.000 0.472 45 G N -2.660 106.187 108.800 0.079 0.000 2.192 45 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.193 45 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.193 45 G C -0.017 174.787 174.900 -0.159 0.000 0.999 45 G CA -0.211 44.865 45.100 -0.039 0.000 0.659 45 G HN 0.253 nan 8.290 nan 0.000 0.503 46 F N 1.607 121.478 119.950 -0.132 0.000 2.484 46 F HA 0.508 5.035 4.527 -0.000 0.000 0.360 46 F C 1.682 177.381 175.800 -0.169 0.000 1.101 46 F CA 0.443 58.358 58.000 -0.142 0.000 1.251 46 F CB 0.708 39.565 39.000 -0.239 0.000 1.132 46 F HN 0.094 nan 8.300 nan 0.000 0.570 47 H N 0.618 119.864 119.070 0.294 0.000 3.205 47 H HA 0.039 4.595 4.556 -0.000 0.000 0.252 47 H C -0.107 175.520 175.328 0.499 0.000 1.015 47 H CA 0.106 56.402 56.048 0.413 0.000 1.192 47 H CB 0.278 30.203 29.762 0.273 0.000 1.474 47 H HN 0.577 nan 8.280 nan 0.000 0.484 48 H N -0.115 119.103 119.070 0.245 0.000 2.552 48 H HA 0.283 4.839 4.556 -0.000 0.000 0.311 48 H C -1.235 174.028 175.328 -0.108 0.000 1.071 48 H CA -0.455 55.732 56.048 0.232 0.000 1.307 48 H CB 0.315 30.149 29.762 0.121 0.000 1.416 48 H HN -0.140 nan 8.280 nan 0.000 0.464 49 F N 3.563 123.931 119.950 0.697 0.000 2.518 49 F HA 0.158 4.685 4.527 -0.000 0.000 0.323 49 F C -0.041 175.909 175.800 0.251 0.000 1.129 49 F CA -0.905 57.340 58.000 0.409 0.000 0.920 49 F CB 1.685 40.918 39.000 0.388 0.000 1.160 49 F HN 0.548 nan 8.300 nan 0.000 0.440 50 D N 2.534 123.061 120.400 0.211 0.000 2.349 50 D HA 0.385 5.025 4.640 -0.000 0.000 0.232 50 D C -0.820 175.548 176.300 0.114 0.000 1.071 50 D CA 0.341 54.408 54.000 0.112 0.000 0.832 50 D CB 1.764 42.604 40.800 0.066 0.000 1.086 50 D HN 0.545 nan 8.370 nan 0.000 0.504 51 S N 1.855 117.535 115.700 -0.033 0.000 2.900 51 S HA 0.938 5.408 4.470 -0.000 0.000 0.320 51 S C -1.629 172.828 174.600 -0.239 0.000 1.130 51 S CA -0.332 57.930 58.200 0.104 0.000 0.863 51 S CB 1.590 64.845 63.200 0.091 0.000 1.295 51 S HN 0.700 nan 8.310 nan 0.000 0.596 52 A N 0.275 122.841 122.820 -0.423 0.000 2.594 52 A HA 0.547 4.867 4.320 -0.000 0.000 0.296 52 A C 0.651 178.090 177.584 -0.243 0.000 1.056 52 A CA 0.206 51.916 52.037 -0.545 0.000 0.693 52 A CB 0.394 18.682 19.000 -1.186 0.000 1.278 52 A HN 1.311 nan 8.150 nan 0.000 0.408 53 S N 0.901 116.580 115.700 -0.035 0.000 2.374 53 S HA -0.166 4.304 4.470 -0.000 0.000 0.227 53 S C 1.684 176.282 174.600 -0.004 0.000 1.037 53 S CA 2.055 60.282 58.200 0.045 0.000 1.024 53 S CB -0.626 62.654 63.200 0.132 0.000 0.861 53 S HN 1.613 nan 8.310 nan 0.000 0.456 54 V N 0.550 120.415 119.914 -0.081 0.000 2.626 54 V HA -0.077 4.043 4.120 -0.000 0.000 0.252 54 V C 1.992 178.086 176.094 -0.000 0.000 1.067 54 V CA 1.336 63.518 62.300 -0.196 0.000 1.081 54 V CB -0.970 30.479 31.823 -0.623 0.000 0.686 54 V HN 0.569 nan 8.190 nan 0.000 0.468 55 Y N 0.448 120.752 120.300 0.006 0.000 2.333 55 Y HA -0.050 4.500 4.550 -0.000 0.000 0.290 55 Y C 1.775 177.695 175.900 0.034 0.000 1.144 55 Y CA 0.560 58.675 58.100 0.024 0.000 1.228 55 Y CB -1.262 37.228 38.460 0.050 0.000 0.985 55 Y HN 0.564 nan 8.280 nan 0.000 0.542 56 N N -0.309 118.502 118.700 0.186 0.000 2.721 56 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 56 N C 0.250 175.867 175.510 0.179 0.000 1.072 56 N CA 1.161 54.292 53.050 0.136 0.000 0.710 56 N CB -1.045 37.502 38.487 0.099 0.000 0.993 56 N HN 0.490 nan 8.380 nan 0.000 0.547 57 T N -5.186 109.498 114.554 0.217 0.000 3.058 57 T HA 0.210 4.560 4.350 -0.000 0.000 0.278 57 T C 1.161 175.984 174.700 0.206 0.000 0.974 57 T CA 0.102 62.354 62.100 0.253 0.000 0.893 57 T CB 0.087 69.083 68.868 0.213 0.000 1.138 57 T HN 0.264 nan 8.240 nan 0.000 0.529 58 E N 2.190 122.480 120.200 0.150 0.000 2.171 58 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 58 E C 1.636 178.188 176.600 -0.079 0.000 0.997 58 E CA 1.781 58.225 56.400 0.072 0.000 0.810 58 E CB -0.125 29.605 29.700 0.050 0.000 0.738 58 E HN 0.784 nan 8.360 nan 0.000 0.467 59 D N 0.100 120.440 120.400 -0.100 0.000 2.103 59 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 59 D C 1.779 177.950 176.300 -0.214 0.000 0.978 59 D CA 1.232 55.105 54.000 -0.211 0.000 0.829 59 D CB -0.837 39.797 40.800 -0.276 0.000 0.981 59 D HN 0.288 nan 8.370 nan 0.000 0.464 60 H N 0.301 119.354 119.070 -0.028 0.000 2.353 60 H HA -0.004 4.552 4.556 -0.000 0.000 0.300 60 H C 2.384 177.694 175.328 -0.031 0.000 1.090 60 H CA 1.230 57.267 56.048 -0.018 0.000 1.327 60 H CB -0.123 29.643 29.762 0.007 0.000 1.383 60 H HN 0.093 nan 8.280 nan 0.000 0.508 61 V N 0.408 120.378 119.914 0.093 0.000 2.358 61 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 61 V C 2.767 178.810 176.094 -0.085 0.000 1.047 61 V CA 1.740 64.061 62.300 0.034 0.000 1.035 61 V CB -1.017 30.895 31.823 0.148 0.000 0.658 61 V HN 0.512 nan 8.190 nan 0.000 0.452 62 G N -0.938 107.741 108.800 -0.202 0.000 2.432 62 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 62 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 62 G C 1.507 176.363 174.900 -0.072 0.000 1.135 62 G CA 0.880 45.804 45.100 -0.292 0.000 0.767 62 G HN 0.563 nan 8.290 nan 0.000 0.550 63 E N 0.221 120.380 120.200 -0.069 0.000 2.047 63 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 63 E C 2.841 179.432 176.600 -0.015 0.000 0.987 63 E CA 0.877 57.258 56.400 -0.031 0.000 0.799 63 E CB -0.171 29.512 29.700 -0.029 0.000 0.752 63 E HN 0.336 nan 8.360 nan 0.000 0.449 64 A N 1.066 123.870 122.820 -0.025 0.000 1.858 64 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 64 A C 2.177 179.728 177.584 -0.056 0.000 1.190 64 A CA 1.474 53.484 52.037 -0.045 0.000 0.617 64 A CB -0.774 18.181 19.000 -0.075 0.000 0.827 64 A HN 0.301 nan 8.150 nan 0.000 0.443 65 I N -0.823 119.708 120.570 -0.065 0.000 2.118 65 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 65 I C 2.778 178.907 176.117 0.020 0.000 1.070 65 I CA 1.723 63.009 61.300 -0.024 0.000 1.327 65 I CB -0.395 37.660 38.000 0.092 0.000 1.034 65 I HN 0.302 nan 8.210 nan 0.000 0.405 66 R N -0.059 120.474 120.500 0.056 0.000 2.152 66 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 66 R C 2.520 178.819 176.300 -0.002 0.000 1.117 66 R CA 1.440 57.554 56.100 0.023 0.000 0.981 66 R CB -0.371 29.958 30.300 0.048 0.000 0.870 66 R HN 0.298 nan 8.270 nan 0.000 0.451 67 S N 0.625 116.324 115.700 -0.003 0.000 2.368 67 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 67 S C 1.689 176.285 174.600 -0.006 0.000 1.029 67 S CA 1.115 59.311 58.200 -0.007 0.000 0.988 67 S CB 0.123 63.318 63.200 -0.009 0.000 0.838 67 S HN 0.112 nan 8.310 nan 0.000 0.462 68 K N 0.860 121.256 120.400 -0.007 0.000 2.296 68 K HA 0.207 4.527 4.320 -0.000 0.000 0.200 68 K C 1.843 178.449 176.600 0.009 0.000 1.048 68 K CA 0.496 56.785 56.287 0.003 0.000 0.966 68 K CB -0.338 32.164 32.500 0.004 0.000 0.754 68 K HN 0.495 nan 8.250 nan 0.000 0.466 69 I N 0.508 121.077 120.570 -0.002 0.000 2.480 69 I HA -0.153 4.017 4.170 -0.000 0.000 0.251 69 I C 2.321 178.431 176.117 -0.011 0.000 1.124 69 I CA 0.653 61.948 61.300 -0.009 0.000 1.444 69 I CB -0.271 37.704 38.000 -0.042 0.000 1.098 69 I HN -0.021 nan 8.210 nan 0.000 0.428 70 A N 1.643 124.455 122.820 -0.012 0.000 1.877 70 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 70 A C 1.721 179.303 177.584 -0.004 0.000 1.186 70 A CA 2.195 54.225 52.037 -0.011 0.000 0.620 70 A CB -0.805 18.189 19.000 -0.010 0.000 0.822 70 A HN 0.577 nan 8.150 nan 0.000 0.443 71 D N -2.034 118.366 120.400 -0.000 0.000 2.352 71 D HA 0.295 4.935 4.640 -0.000 0.000 0.232 71 D C 1.121 177.426 176.300 0.008 0.000 1.055 71 D CA 0.939 54.941 54.000 0.004 0.000 0.891 71 D CB -0.606 40.197 40.800 0.005 0.000 0.897 71 D HN 0.803 nan 8.370 nan 0.000 0.529 72 G N -0.714 108.091 108.800 0.009 0.000 2.162 72 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.260 72 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.260 72 G C 1.195 176.110 174.900 0.026 0.000 0.976 72 G CA 0.711 45.820 45.100 0.014 0.000 0.655 72 G HN 0.367 nan 8.290 nan 0.000 0.533 73 T N -0.781 113.791 114.554 0.030 0.000 2.788 73 T HA 0.245 4.595 4.350 -0.000 0.000 0.268 73 T C 1.291 176.034 174.700 0.071 0.000 1.044 73 T CA 1.974 64.101 62.100 0.044 0.000 1.139 73 T CB -0.117 68.774 68.868 0.039 0.000 0.867 73 T HN 1.650 nan 8.240 nan 0.000 0.454 74 V N -2.044 117.913 119.914 0.072 0.000 3.206 74 V HA 0.700 4.820 4.120 -0.000 0.000 0.305 74 V C -1.325 174.809 176.094 0.067 0.000 1.257 74 V CA -1.725 60.640 62.300 0.108 0.000 1.057 74 V CB 2.436 34.362 31.823 0.172 0.000 1.075 74 V HN -0.034 nan 8.190 nan 0.000 0.443 75 R N 0.026 120.568 120.500 0.070 0.000 2.720 75 R HA 0.588 4.928 4.340 -0.000 0.000 0.272 75 R C 0.902 177.218 176.300 0.026 0.000 0.991 75 R CA -0.902 55.216 56.100 0.030 0.000 1.010 75 R CB 1.446 31.760 30.300 0.023 0.000 1.141 75 R HN 0.852 nan 8.270 nan 0.000 0.494 76 R N 1.908 122.389 120.500 -0.033 0.000 2.091 76 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 76 R C 1.527 177.841 176.300 0.024 0.000 1.136 76 R CA 2.189 58.235 56.100 -0.090 0.000 0.959 76 R CB -0.187 29.994 30.300 -0.199 0.000 0.856 76 R HN 0.736 nan 8.270 nan 0.000 0.437 77 E N -0.281 119.956 120.200 0.061 0.000 2.472 77 E HA -0.164 4.186 4.350 -0.000 0.000 0.200 77 E C 0.163 176.823 176.600 0.100 0.000 1.046 77 E CA 1.108 57.567 56.400 0.098 0.000 0.871 77 E CB -0.095 29.640 29.700 0.058 0.000 0.806 77 E HN 0.465 nan 8.360 nan 0.000 0.533 78 D N 0.528 120.990 120.400 0.105 0.000 2.350 78 D HA 0.115 4.755 4.640 -0.000 0.000 0.213 78 D C 0.413 176.869 176.300 0.259 0.000 1.031 78 D CA 0.060 54.125 54.000 0.107 0.000 0.861 78 D CB 0.629 41.494 40.800 0.108 0.000 0.926 78 D HN 0.163 nan 8.370 nan 0.000 0.520 79 I N 0.893 121.634 120.570 0.285 0.000 2.392 79 I HA 0.236 4.406 4.170 -0.000 0.000 0.295 79 I C -0.441 175.936 176.117 0.432 0.000 0.985 79 I CA -0.784 60.764 61.300 0.414 0.000 1.221 79 I CB 1.150 39.346 38.000 0.327 0.000 1.366 79 I HN -0.225 nan 8.210 nan 0.000 0.467 80 F N 7.840 128.025 119.950 0.391 0.000 2.382 80 F HA 0.360 4.887 4.527 -0.000 0.000 0.361 80 F C -0.971 175.080 175.800 0.418 0.000 1.109 80 F CA -0.747 57.429 58.000 0.294 0.000 1.031 80 F CB 0.739 39.791 39.000 0.087 0.000 1.234 80 F HN 0.342 nan 8.300 nan 0.000 0.445 81 Y N 4.782 125.183 120.300 0.169 0.000 2.341 81 Y HA 0.569 5.119 4.550 0.000 0.000 0.337 81 Y C -0.528 175.467 175.900 0.158 0.000 1.014 81 Y CA -0.319 57.962 58.100 0.301 0.000 1.111 81 Y CB 1.317 39.965 38.460 0.314 0.000 1.194 81 Y HN 0.520 nan 8.280 nan 0.000 0.462 82 T N 4.677 119.055 114.554 -0.292 0.000 2.829 82 T HA 0.489 4.839 4.350 -0.000 0.000 0.280 82 T C -0.973 173.540 174.700 -0.311 0.000 0.999 82 T CA -0.667 61.372 62.100 -0.103 0.000 0.983 82 T CB 1.465 70.439 68.868 0.176 0.000 0.968 82 T HN 0.589 nan 8.240 nan 0.000 0.446 83 S N 1.842 117.558 115.700 0.027 0.000 2.704 83 S HA 0.797 5.267 4.470 -0.000 0.000 0.296 83 S C -1.628 173.062 174.600 0.150 0.000 1.138 83 S CA -0.849 57.415 58.200 0.106 0.000 0.875 83 S CB 1.053 64.437 63.200 0.307 0.000 1.151 83 S HN 0.631 nan 8.310 nan 0.000 0.500 84 K N 0.830 121.275 120.400 0.074 0.000 2.527 84 K HA 0.494 4.814 4.320 -0.000 0.000 0.260 84 K C -1.686 174.957 176.600 0.071 0.000 0.937 84 K CA -0.795 55.453 56.287 -0.065 0.000 0.826 84 K CB 2.105 34.409 32.500 -0.326 0.000 1.359 84 K HN 0.390 nan 8.250 nan 0.000 0.434 85 V N 3.495 123.365 119.914 -0.073 0.000 2.432 85 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 85 V C -0.268 175.960 176.094 0.225 0.000 1.043 85 V CA -0.471 61.885 62.300 0.094 0.000 0.925 85 V CB 0.392 32.186 31.823 -0.048 0.000 0.985 85 V HN 0.762 nan 8.190 nan 0.000 0.466 86 W N 6.179 127.529 121.300 0.084 0.000 2.093 86 W HA 0.128 4.788 4.660 0.000 0.000 0.352 86 W C 1.162 177.705 176.519 0.040 0.000 1.294 86 W CA -0.537 56.857 57.345 0.081 0.000 1.290 86 W CB 1.180 30.666 29.460 0.044 0.000 1.149 86 W HN 0.762 nan 8.180 nan 0.000 0.606 87 C N 1.230 119.764 119.300 -1.277 0.000 2.403 87 C HA -0.232 4.228 4.460 -0.000 0.000 0.282 87 C C 2.525 177.239 174.990 -0.460 0.000 1.297 87 C CA 1.958 60.412 59.018 -0.940 0.000 1.785 87 C CB -1.927 25.084 27.740 -1.216 0.000 1.963 87 C HN 0.749 nan 8.230 nan 0.000 0.507 88 T N -3.076 111.307 114.554 -0.285 0.000 3.148 88 T HA 0.037 4.387 4.350 -0.000 0.000 0.253 88 T C 1.019 175.734 174.700 0.025 0.000 1.134 88 T CA 0.923 63.014 62.100 -0.014 0.000 1.051 88 T CB -0.127 68.847 68.868 0.177 0.000 0.959 88 T HN 0.379 nan 8.240 nan 0.000 0.525 89 S N 0.384 116.100 115.700 0.025 0.000 2.809 89 S HA 0.445 4.915 4.470 -0.000 0.000 0.248 89 S C 1.086 175.708 174.600 0.037 0.000 1.071 89 S CA -0.472 57.770 58.200 0.069 0.000 1.059 89 S CB -0.022 63.261 63.200 0.139 0.000 0.923 89 S HN 0.367 nan 8.310 nan 0.000 0.516 90 L N 0.696 121.883 121.223 -0.059 0.000 2.395 90 L HA 0.100 4.440 4.340 -0.000 0.000 0.218 90 L C 0.494 177.377 176.870 0.021 0.000 1.130 90 L CA 0.504 55.319 54.840 -0.040 0.000 0.826 90 L CB -0.335 41.665 42.059 -0.098 0.000 0.941 90 L HN 0.375 nan 8.230 nan 0.000 0.451 91 H N 0.922 120.022 119.070 0.050 0.000 3.070 91 H HA -0.001 4.555 4.556 -0.000 0.000 0.313 91 H C -1.347 174.015 175.328 0.056 0.000 0.997 91 H CA -1.672 54.407 56.048 0.051 0.000 1.438 91 H CB 0.648 30.439 29.762 0.049 0.000 1.455 91 H HN -0.116 nan 8.280 nan 0.000 0.575 92 P HA -0.255 nan 4.420 nan 0.000 0.220 92 P C 1.382 178.744 177.300 0.104 0.000 1.155 92 P CA 1.968 65.141 63.100 0.122 0.000 0.880 92 P CB 0.324 32.083 31.700 0.097 0.000 0.790 93 E N -0.535 119.726 120.200 0.101 0.000 2.482 93 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 93 E C 1.524 178.181 176.600 0.095 0.000 1.047 93 E CA 0.787 57.234 56.400 0.078 0.000 0.869 93 E CB -0.770 28.960 29.700 0.049 0.000 0.836 93 E HN 0.330 nan 8.360 nan 0.000 0.520 94 L N 0.273 121.573 121.223 0.128 0.000 2.609 94 L HA 0.104 4.444 4.340 -0.000 0.000 0.230 94 L C 2.257 179.207 176.870 0.133 0.000 1.087 94 L CA -0.068 54.849 54.840 0.128 0.000 0.874 94 L CB 0.217 42.366 42.059 0.151 0.000 1.114 94 L HN -0.100 nan 8.230 nan 0.000 0.488 95 V N 0.593 120.589 119.914 0.136 0.000 2.255 95 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 95 V C 2.655 178.874 176.094 0.208 0.000 1.051 95 V CA 2.189 64.591 62.300 0.170 0.000 1.018 95 V CB -0.573 31.334 31.823 0.139 0.000 0.641 95 V HN 0.465 nan 8.190 nan 0.000 0.445 96 R N -0.033 120.547 120.500 0.134 0.000 2.092 96 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 96 R C 2.283 178.619 176.300 0.060 0.000 1.119 96 R CA 1.371 57.522 56.100 0.084 0.000 0.970 96 R CB -0.426 29.903 30.300 0.049 0.000 0.864 96 R HN 0.491 nan 8.270 nan 0.000 0.440 97 A N -0.216 122.647 122.820 0.073 0.000 1.933 97 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 97 A C 2.140 179.765 177.584 0.068 0.000 1.175 97 A CA 1.877 53.949 52.037 0.060 0.000 0.628 97 A CB -0.717 18.322 19.000 0.066 0.000 0.814 97 A HN 0.434 nan 8.150 nan 0.000 0.444 98 S N -0.823 114.944 115.700 0.112 0.000 2.368 98 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 98 S C 1.928 176.586 174.600 0.096 0.000 1.029 98 S CA 1.468 59.750 58.200 0.136 0.000 0.988 98 S CB -0.435 62.894 63.200 0.214 0.000 0.838 98 S HN 0.510 nan 8.310 nan 0.000 0.462 99 L N 2.062 123.315 121.223 0.050 0.000 2.017 99 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 99 L C 2.135 178.935 176.870 -0.118 0.000 1.073 99 L CA 2.101 56.832 54.840 -0.182 0.000 0.745 99 L CB -1.055 40.702 42.059 -0.503 0.000 0.894 99 L HN 0.344 nan 8.230 nan 0.000 0.432 100 E N -0.713 119.448 120.200 -0.065 0.000 2.160 100 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 100 E C 2.292 178.872 176.600 -0.034 0.000 0.991 100 E CA 1.192 57.565 56.400 -0.045 0.000 0.810 100 E CB -0.207 29.481 29.700 -0.021 0.000 0.742 100 E HN 0.464 nan 8.360 nan 0.000 0.466 101 R N 0.484 120.976 120.500 -0.013 0.000 2.090 101 R HA -0.065 4.275 4.340 -0.000 0.000 0.228 101 R C 2.219 178.502 176.300 -0.028 0.000 1.110 101 R CA 1.315 57.410 56.100 -0.008 0.000 0.973 101 R CB 0.085 30.396 30.300 0.019 0.000 0.869 101 R HN -0.019 nan 8.270 nan 0.000 0.440 102 S N 0.855 116.536 115.700 -0.032 0.000 2.371 102 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 102 S C 1.823 176.344 174.600 -0.132 0.000 1.029 102 S CA 0.921 59.088 58.200 -0.055 0.000 0.978 102 S CB -0.114 63.079 63.200 -0.010 0.000 0.833 102 S HN 0.271 nan 8.310 nan 0.000 0.466 103 L N 1.423 122.572 121.223 -0.123 0.000 2.083 103 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 103 L C 2.804 179.610 176.870 -0.107 0.000 1.083 103 L CA 1.342 56.105 54.840 -0.128 0.000 0.752 103 L CB -0.510 41.507 42.059 -0.071 0.000 0.899 103 L HN 0.411 nan 8.230 nan 0.000 0.433 104 Q N 0.560 120.312 119.800 -0.079 0.000 2.050 104 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 104 Q C 2.175 178.123 176.000 -0.087 0.000 0.980 104 Q CA 1.650 57.415 55.803 -0.063 0.000 0.840 104 Q CB 0.114 28.827 28.738 -0.042 0.000 0.898 104 Q HN 0.409 nan 8.270 nan 0.000 0.424 105 K N -0.013 120.322 120.400 -0.109 0.000 2.057 105 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 105 K C 2.112 178.591 176.600 -0.201 0.000 1.050 105 K CA 1.176 57.384 56.287 -0.132 0.000 0.935 105 K CB -0.041 32.391 32.500 -0.114 0.000 0.715 105 K HN 0.253 nan 8.250 nan 0.000 0.439 106 L N 0.729 121.766 121.223 -0.310 0.000 2.217 106 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 106 L C 0.449 177.156 176.870 -0.271 0.000 1.107 106 L CA 0.694 55.199 54.840 -0.558 0.000 0.783 106 L CB -0.275 41.083 42.059 -1.168 0.000 0.919 106 L HN 0.270 nan 8.230 nan 0.000 0.442 107 Q N -1.173 118.566 119.800 -0.102 0.000 2.481 107 Q HA -0.194 4.146 4.340 -0.000 0.000 0.283 107 Q C -0.843 175.287 176.000 0.218 0.000 1.292 107 Q CA 0.272 56.094 55.803 0.032 0.000 0.819 107 Q CB -1.726 27.024 28.738 0.020 0.000 1.202 107 Q HN 0.216 nan 8.270 nan 0.000 0.446 108 F N -0.250 119.572 119.950 -0.214 0.000 2.470 108 F HA 0.285 4.812 4.527 0.000 0.000 0.329 108 F C 1.393 177.064 175.800 -0.215 0.000 1.072 108 F CA -1.400 56.432 58.000 -0.278 0.000 0.989 108 F CB 1.197 39.957 39.000 -0.400 0.000 1.193 108 F HN -0.152 nan 8.300 nan 0.000 0.481 109 D N 0.237 120.576 120.400 -0.102 0.000 2.305 109 D HA 0.009 4.649 4.640 -0.000 0.000 0.206 109 D C -0.502 175.854 176.300 0.094 0.000 0.974 109 D CA 1.315 55.314 54.000 -0.002 0.000 0.871 109 D CB 0.206 41.034 40.800 0.047 0.000 0.947 109 D HN 0.460 nan 8.370 nan 0.000 0.516 110 Y N -1.981 118.322 120.300 0.006 0.000 2.741 110 Y HA 0.459 5.009 4.550 -0.000 0.000 0.339 110 Y C -1.218 174.724 175.900 0.070 0.000 1.226 110 Y CA -1.810 56.286 58.100 -0.008 0.000 1.072 110 Y CB 0.662 39.092 38.460 -0.051 0.000 1.331 110 Y HN -0.234 nan 8.280 nan 0.000 0.453 111 V N -1.425 118.641 119.914 0.252 0.000 2.769 111 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 111 V C -0.521 175.740 176.094 0.278 0.000 1.058 111 V CA -0.475 61.982 62.300 0.261 0.000 0.952 111 V CB 1.928 33.890 31.823 0.232 0.000 1.019 111 V HN 0.910 nan 8.190 nan 0.000 0.445 112 D N 1.339 121.785 120.400 0.076 0.000 2.249 112 D HA 0.234 4.874 4.640 -0.000 0.000 0.205 112 D C 0.034 176.126 176.300 -0.346 0.000 0.962 112 D CA 1.044 54.867 54.000 -0.296 0.000 0.860 112 D CB 0.292 40.480 40.800 -1.021 0.000 0.955 112 D HN 0.449 nan 8.370 nan 0.000 0.505 113 L N -0.506 120.619 121.223 -0.165 0.000 2.472 113 L HA 0.456 4.796 4.340 -0.000 0.000 0.260 113 L C -2.215 174.771 176.870 0.195 0.000 0.963 113 L CA -1.147 53.724 54.840 0.052 0.000 0.829 113 L CB 1.842 44.028 42.059 0.210 0.000 1.348 113 L HN -0.174 nan 8.230 nan 0.000 0.408 114 Y N 4.794 125.104 120.300 0.017 0.000 2.373 114 Y HA 0.777 5.327 4.550 0.000 0.000 0.336 114 Y C -1.626 174.283 175.900 0.016 0.000 0.979 114 Y CA -1.252 56.855 58.100 0.011 0.000 1.080 114 Y CB 1.474 39.928 38.460 -0.010 0.000 1.190 114 Y HN 0.578 nan 8.280 nan 0.000 0.446 115 L N 6.084 127.198 121.223 -0.182 0.000 2.333 115 L HA 0.597 4.937 4.340 -0.000 0.000 0.263 115 L C -0.684 176.015 176.870 -0.285 0.000 1.014 115 L CA -1.214 53.512 54.840 -0.190 0.000 0.820 115 L CB 2.595 44.597 42.059 -0.094 0.000 1.352 115 L HN 0.475 nan 8.230 nan 0.000 0.421 116 I N 0.825 121.312 120.570 -0.138 0.000 2.337 116 I HA 0.066 4.236 4.170 -0.000 0.000 0.291 116 I C 1.163 177.309 176.117 0.048 0.000 1.046 116 I CA -0.029 61.253 61.300 -0.029 0.000 1.324 116 I CB 0.983 39.055 38.000 0.120 0.000 1.409 116 I HN 0.697 nan 8.210 nan 0.000 0.494 117 H N 5.819 124.872 119.070 -0.029 0.000 2.352 117 H HA -0.078 4.478 4.556 0.000 0.000 0.299 117 H C -0.438 174.761 175.328 -0.216 0.000 1.097 117 H CA 1.445 57.469 56.048 -0.039 0.000 1.311 117 H CB 0.380 30.253 29.762 0.185 0.000 1.377 117 H HN 0.499 nan 8.280 nan 0.000 0.504 118 Y N -1.924 118.395 120.300 0.031 0.000 2.544 118 Y HA 0.237 4.787 4.550 0.000 0.000 0.342 118 Y C -2.082 173.670 175.900 -0.247 0.000 1.062 118 Y CA -2.426 55.561 58.100 -0.188 0.000 1.023 118 Y CB 2.106 40.218 38.460 -0.580 0.000 1.308 118 Y HN -0.013 nan 8.280 nan 0.000 0.457 119 P HA 0.130 nan 4.420 nan 0.000 0.243 119 P C -0.916 176.081 177.300 -0.504 0.000 1.668 119 P CA 0.659 63.390 63.100 -0.615 0.000 0.898 119 P CB -0.224 30.706 31.700 -1.283 0.000 1.637 120 M N 0.119 119.427 119.600 -0.486 0.000 2.326 120 M HA 0.583 5.063 4.480 -0.000 0.000 0.292 120 M C -0.429 175.648 176.300 -0.371 0.000 1.081 120 M CA -0.793 54.109 55.300 -0.663 0.000 0.919 120 M CB 2.987 34.886 32.600 -1.168 0.000 1.634 120 M HN -0.161 nan 8.290 nan 0.000 0.451 121 A N 4.048 126.801 122.820 -0.112 0.000 2.303 121 A HA 0.963 5.283 4.320 -0.000 0.000 0.317 121 A C -0.882 176.750 177.584 0.081 0.000 1.149 121 A CA -0.529 51.461 52.037 -0.079 0.000 0.822 121 A CB 0.837 19.771 19.000 -0.111 0.000 1.131 121 A HN 0.889 nan 8.150 nan 0.000 0.493 122 L N 0.548 121.764 121.223 -0.012 0.000 2.309 122 L HA 0.477 4.816 4.340 -0.000 0.000 0.261 122 L C 0.339 177.232 176.870 0.037 0.000 1.021 122 L CA -1.089 53.802 54.840 0.085 0.000 0.823 122 L CB 1.841 43.940 42.059 0.067 0.000 1.366 122 L HN 0.854 nan 8.230 nan 0.000 0.423 123 K N 2.068 122.509 120.400 0.068 0.000 2.473 123 K HA 0.047 4.367 4.320 -0.000 0.000 0.277 123 K C -2.306 174.338 176.600 0.072 0.000 1.052 123 K CA -0.879 55.449 56.287 0.067 0.000 1.114 123 K CB 0.434 32.967 32.500 0.055 0.000 0.869 123 K HN 0.151 nan 8.250 nan 0.000 0.481 124 P HA 0.113 nan 4.420 nan 0.000 0.267 124 P C -0.516 176.843 177.300 0.098 0.000 1.200 124 P CA 0.079 63.243 63.100 0.106 0.000 0.772 124 P CB 1.020 32.816 31.700 0.159 0.000 0.855 125 G N 0.835 109.697 108.800 0.102 0.000 2.350 125 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.304 125 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.304 125 G C 0.270 175.229 174.900 0.099 0.000 1.421 125 G CA -0.430 44.724 45.100 0.090 0.000 0.934 125 G HN 0.422 nan 8.290 nan 0.000 0.632 126 E N -0.255 119.994 120.200 0.083 0.000 2.106 126 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 126 E C 1.010 177.664 176.600 0.090 0.000 0.984 126 E CA 1.003 57.451 56.400 0.081 0.000 0.806 126 E CB 0.022 29.759 29.700 0.063 0.000 0.750 126 E HN 0.535 nan 8.360 nan 0.000 0.458 127 E N 0.529 120.785 120.200 0.093 0.000 2.417 127 E HA -0.070 4.280 4.350 -0.000 0.000 0.261 127 E C 0.437 177.120 176.600 0.138 0.000 1.000 127 E CA -0.192 56.274 56.400 0.110 0.000 0.919 127 E CB 0.529 30.291 29.700 0.104 0.000 0.955 127 E HN 0.180 nan 8.360 nan 0.000 0.455 128 N N 3.592 122.369 118.700 0.128 0.000 2.300 128 N HA -0.049 4.691 4.740 -0.000 0.000 0.179 128 N C -0.409 175.111 175.510 0.017 0.000 1.016 128 N CA 0.802 53.886 53.050 0.057 0.000 0.876 128 N CB 0.186 38.518 38.487 -0.259 0.000 0.979 128 N HN 0.402 nan 8.380 nan 0.000 0.432 129 F N 1.939 122.009 119.950 0.201 0.000 2.471 129 F HA 0.329 4.856 4.527 -0.000 0.000 0.318 129 F C -2.103 173.741 175.800 0.073 0.000 1.308 129 F CA -2.145 55.950 58.000 0.158 0.000 1.162 129 F CB 1.056 40.110 39.000 0.091 0.000 1.383 129 F HN -0.188 nan 8.300 nan 0.000 0.552 130 P HA 0.131 nan 4.420 nan 0.000 0.267 130 P C -0.534 176.791 177.300 0.041 0.000 1.209 130 P CA 0.325 63.482 63.100 0.094 0.000 0.763 130 P CB 1.691 33.434 31.700 0.072 0.000 0.816 131 V N 0.628 120.552 119.914 0.017 0.000 3.102 131 V HA 0.614 4.734 4.120 -0.000 0.000 0.312 131 V C -0.252 175.811 176.094 -0.052 0.000 1.135 131 V CA -1.184 61.096 62.300 -0.033 0.000 1.022 131 V CB 1.975 33.786 31.823 -0.020 0.000 1.056 131 V HN 0.502 nan 8.190 nan 0.000 0.436 132 D N 0.782 121.135 120.400 -0.079 0.000 2.506 132 D HA 0.307 4.947 4.640 -0.000 0.000 0.272 132 D C 0.645 176.849 176.300 -0.161 0.000 1.214 132 D CA -0.191 53.743 54.000 -0.109 0.000 1.067 132 D CB 0.465 41.205 40.800 -0.100 0.000 1.117 132 D HN 0.639 nan 8.370 nan 0.000 0.578 133 E N -1.432 118.595 120.200 -0.290 0.000 2.463 133 E HA -0.150 4.200 4.350 -0.000 0.000 0.201 133 E C 0.875 177.269 176.600 -0.344 0.000 1.045 133 E CA 1.083 57.288 56.400 -0.325 0.000 0.872 133 E CB -0.438 29.037 29.700 -0.375 0.000 0.797 133 E HN 0.425 nan 8.360 nan 0.000 0.538 134 H N -0.869 118.176 119.070 -0.042 0.000 2.551 134 H HA 0.321 4.877 4.556 0.000 0.000 0.271 134 H C 1.415 176.714 175.328 -0.048 0.000 0.984 134 H CA 0.514 56.536 56.048 -0.043 0.000 1.164 134 H CB 0.725 30.457 29.762 -0.050 0.000 1.437 134 H HN 0.323 nan 8.280 nan 0.000 0.550 135 G N 1.473 110.279 108.800 0.011 0.000 2.159 135 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.256 135 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.256 135 G C 0.174 175.059 174.900 -0.026 0.000 0.977 135 G CA -0.042 45.052 45.100 -0.009 0.000 0.652 135 G HN 0.322 nan 8.290 nan 0.000 0.531 136 K N 0.252 120.632 120.400 -0.033 0.000 2.201 136 K HA 0.549 4.869 4.320 -0.000 0.000 0.278 136 K C 0.930 177.416 176.600 -0.191 0.000 1.027 136 K CA -0.757 55.467 56.287 -0.105 0.000 0.909 136 K CB 1.331 33.766 32.500 -0.109 0.000 1.062 136 K HN 0.192 nan 8.250 nan 0.000 0.465 137 L N 4.010 125.082 121.223 -0.252 0.000 2.525 137 L HA 0.002 4.342 4.340 -0.000 0.000 0.278 137 L C 0.257 176.787 176.870 -0.566 0.000 1.218 137 L CA 0.250 54.912 54.840 -0.296 0.000 0.878 137 L CB 0.135 42.066 42.059 -0.214 0.000 1.127 137 L HN 0.476 nan 8.230 nan 0.000 0.492 138 I N 4.342 124.729 120.570 -0.306 0.000 2.281 138 I HA 0.136 4.306 4.170 -0.000 0.000 0.293 138 I C -0.067 175.974 176.117 -0.126 0.000 1.085 138 I CA -0.418 60.718 61.300 -0.273 0.000 1.257 138 I CB 0.015 37.952 38.000 -0.104 0.000 1.430 138 I HN 0.286 nan 8.210 nan 0.000 0.489 139 F N 4.040 123.980 119.950 -0.017 0.000 2.440 139 F HA 0.348 4.875 4.527 -0.000 0.000 0.323 139 F C 0.536 176.324 175.800 -0.020 0.000 1.192 139 F CA -0.536 57.452 58.000 -0.021 0.000 1.252 139 F CB 0.185 39.065 39.000 -0.201 0.000 1.214 139 F HN 0.378 nan 8.300 nan 0.000 0.578 140 D N -0.739 119.793 120.400 0.221 0.000 2.596 140 D HA 0.388 5.028 4.640 -0.000 0.000 0.234 140 D C -1.223 175.135 176.300 0.097 0.000 1.181 140 D CA -0.739 53.334 54.000 0.122 0.000 0.856 140 D CB 1.519 42.364 40.800 0.075 0.000 1.498 140 D HN 0.383 nan 8.370 nan 0.000 0.446 141 R N 1.083 121.641 120.500 0.096 0.000 2.346 141 R HA 0.701 5.041 4.340 -0.000 0.000 0.311 141 R C -0.991 175.383 176.300 0.123 0.000 0.983 141 R CA -0.872 55.278 56.100 0.084 0.000 0.880 141 R CB 1.860 32.200 30.300 0.066 0.000 1.100 141 R HN 0.219 nan 8.270 nan 0.000 0.453 142 V N 1.667 121.630 119.914 0.082 0.000 3.159 142 V HA 0.253 4.373 4.120 -0.000 0.000 0.308 142 V C -1.435 174.705 176.094 0.076 0.000 1.190 142 V CA -0.749 61.613 62.300 0.104 0.000 1.037 142 V CB 2.531 34.364 31.823 0.016 0.000 1.060 142 V HN 0.732 nan 8.190 nan 0.000 0.437 143 D N 3.536 123.994 120.400 0.097 0.000 2.443 143 D HA 0.292 4.932 4.640 -0.000 0.000 0.221 143 D C 1.074 177.429 176.300 0.092 0.000 1.097 143 D CA -0.180 53.865 54.000 0.076 0.000 0.865 143 D CB 1.414 42.261 40.800 0.078 0.000 1.034 143 D HN 0.539 nan 8.370 nan 0.000 0.511 144 L N 2.158 123.426 121.223 0.074 0.000 2.187 144 L HA -0.181 4.159 4.340 -0.000 0.000 0.213 144 L C 2.409 179.390 176.870 0.186 0.000 1.100 144 L CA 0.678 55.593 54.840 0.124 0.000 0.765 144 L CB -0.197 41.915 42.059 0.089 0.000 0.904 144 L HN 0.506 nan 8.230 nan 0.000 0.437 145 C N -0.433 118.951 119.300 0.139 0.000 2.450 145 C HA -0.041 4.419 4.460 -0.000 0.000 0.279 145 C C 3.065 178.174 174.990 0.199 0.000 1.335 145 C CA 0.695 59.814 59.018 0.170 0.000 1.749 145 C CB -0.848 26.952 27.740 0.101 0.000 1.963 145 C HN 0.611 nan 8.230 nan 0.000 0.501 146 A N 0.059 122.968 122.820 0.148 0.000 1.970 146 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 146 A C 2.174 179.844 177.584 0.143 0.000 1.170 146 A CA 2.113 54.227 52.037 0.128 0.000 0.645 146 A CB -0.853 18.209 19.000 0.103 0.000 0.816 146 A HN 0.530 nan 8.150 nan 0.000 0.447 147 T N -1.292 113.363 114.554 0.168 0.000 2.777 147 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 147 T C 1.635 176.445 174.700 0.183 0.000 1.040 147 T CA 1.081 63.277 62.100 0.161 0.000 1.141 147 T CB -0.340 68.627 68.868 0.164 0.000 0.868 147 T HN 0.697 nan 8.240 nan 0.000 0.444 148 W N 2.206 123.541 121.300 0.059 0.000 2.363 148 W HA -0.126 4.534 4.660 0.000 0.000 0.296 148 W C 1.777 178.337 176.519 0.067 0.000 1.212 148 W CA 1.221 58.598 57.345 0.053 0.000 1.260 148 W CB -0.075 29.417 29.460 0.052 0.000 1.131 148 W HN 0.440 nan 8.180 nan 0.000 0.530 149 E N 0.180 120.438 120.200 0.097 0.000 2.153 149 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 149 E C 2.321 178.892 176.600 -0.049 0.000 0.988 149 E CA 1.136 57.541 56.400 0.007 0.000 0.811 149 E CB -0.350 29.394 29.700 0.073 0.000 0.746 149 E HN 0.219 nan 8.360 nan 0.000 0.466 150 A N 0.959 123.770 122.820 -0.015 0.000 2.014 150 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 150 A C 2.100 179.656 177.584 -0.047 0.000 1.163 150 A CA 0.908 52.944 52.037 -0.002 0.000 0.652 150 A CB -0.142 18.886 19.000 0.047 0.000 0.808 150 A HN 0.097 nan 8.150 nan 0.000 0.449 151 M N -0.407 119.091 119.600 -0.170 0.000 2.156 151 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 151 M C 1.842 177.960 176.300 -0.302 0.000 1.067 151 M CA 1.235 56.379 55.300 -0.260 0.000 1.131 151 M CB -1.353 30.902 32.600 -0.574 0.000 1.368 151 M HN 0.523 nan 8.290 nan 0.000 0.416 152 E N 0.522 120.493 120.200 -0.381 0.000 2.085 152 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 152 E C 2.036 178.639 176.600 0.006 0.000 0.994 152 E CA 1.189 57.514 56.400 -0.124 0.000 0.801 152 E CB -0.138 29.531 29.700 -0.051 0.000 0.743 152 E HN 0.502 nan 8.360 nan 0.000 0.453 153 K N 0.272 120.660 120.400 -0.020 0.000 2.103 153 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 153 K C 2.299 178.897 176.600 -0.004 0.000 1.048 153 K CA 1.285 57.577 56.287 0.008 0.000 0.930 153 K CB -0.232 32.272 32.500 0.006 0.000 0.716 153 K HN 0.183 nan 8.250 nan 0.000 0.444 154 C N 1.149 120.439 119.300 -0.017 0.000 2.413 154 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 154 C C 2.611 177.570 174.990 -0.052 0.000 1.265 154 C CA 0.756 59.760 59.018 -0.023 0.000 1.752 154 C CB -0.514 27.233 27.740 0.012 0.000 1.998 154 C HN 0.497 nan 8.230 nan 0.000 0.489 155 K N 0.621 120.973 120.400 -0.081 0.000 2.097 155 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 155 K C 1.476 178.014 176.600 -0.102 0.000 1.050 155 K CA 1.569 57.768 56.287 -0.147 0.000 0.938 155 K CB -0.208 32.104 32.500 -0.313 0.000 0.718 155 K HN 0.420 nan 8.250 nan 0.000 0.442 156 D N 0.397 120.789 120.400 -0.014 0.000 2.178 156 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 156 D C 1.485 177.784 176.300 -0.002 0.000 0.974 156 D CA 1.143 55.162 54.000 0.031 0.000 0.841 156 D CB 0.080 40.929 40.800 0.081 0.000 0.953 156 D HN 0.358 nan 8.370 nan 0.000 0.478 157 A N -0.038 122.774 122.820 -0.013 0.000 2.238 157 A HA 0.349 4.669 4.320 -0.000 0.000 0.208 157 A C 1.797 179.364 177.584 -0.028 0.000 1.177 157 A CA 1.084 53.111 52.037 -0.016 0.000 0.804 157 A CB -0.255 18.737 19.000 -0.012 0.000 0.823 157 A HN 0.243 nan 8.150 nan 0.000 0.482 158 G N -0.980 107.791 108.800 -0.049 0.000 2.168 158 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 158 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 158 G C 0.789 175.667 174.900 -0.038 0.000 0.977 158 G CA 0.605 45.665 45.100 -0.066 0.000 0.659 158 G HN 0.475 nan 8.290 nan 0.000 0.533 159 L N -0.421 120.783 121.223 -0.032 0.000 2.313 159 L HA 0.238 4.578 4.340 -0.000 0.000 0.214 159 L C 1.485 178.352 176.870 -0.004 0.000 1.119 159 L CA 1.552 56.382 54.840 -0.016 0.000 0.809 159 L CB 0.188 42.205 42.059 -0.069 0.000 0.933 159 L HN 0.391 nan 8.230 nan 0.000 0.449 160 T N -1.582 112.947 114.554 -0.040 0.000 2.933 160 T HA 0.246 4.596 4.350 -0.000 0.000 0.305 160 T C 0.461 175.113 174.700 -0.081 0.000 1.092 160 T CA -0.693 61.393 62.100 -0.022 0.000 1.008 160 T CB 1.803 70.656 68.868 -0.025 0.000 1.102 160 T HN -0.026 nan 8.240 nan 0.000 0.469 161 K N 1.594 121.936 120.400 -0.096 0.000 2.167 161 K HA 0.203 4.523 4.320 -0.000 0.000 0.203 161 K C 0.394 176.911 176.600 -0.138 0.000 1.052 161 K CA 0.500 56.691 56.287 -0.159 0.000 0.956 161 K CB 0.192 32.583 32.500 -0.181 0.000 0.735 161 K HN 0.451 nan 8.250 nan 0.000 0.451 162 S N 0.107 115.758 115.700 -0.081 0.000 2.627 162 S HA 0.579 5.049 4.470 -0.000 0.000 0.283 162 S C -0.789 173.807 174.600 -0.006 0.000 1.127 162 S CA -0.990 57.178 58.200 -0.054 0.000 0.863 162 S CB 2.037 65.260 63.200 0.038 0.000 1.121 162 S HN 0.259 nan 8.310 nan 0.000 0.479 163 I N -1.530 119.041 120.570 0.001 0.000 2.769 163 I HA 1.017 5.187 4.170 -0.000 0.000 0.298 163 I C -0.087 176.160 176.117 0.217 0.000 1.128 163 I CA -0.756 60.558 61.300 0.023 0.000 1.031 163 I CB 1.900 39.752 38.000 -0.247 0.000 1.235 163 I HN 0.786 nan 8.210 nan 0.000 0.423 164 G N 3.188 112.131 108.800 0.238 0.000 2.706 164 G HA2 0.718 4.678 3.960 -0.000 0.000 0.307 164 G HA3 0.718 4.678 3.960 -0.000 0.000 0.307 164 G C -1.151 173.811 174.900 0.103 0.000 1.307 164 G CA -0.177 45.068 45.100 0.240 0.000 0.790 164 G HN 1.136 nan 8.290 nan 0.000 0.503 165 V N -3.147 116.675 119.914 -0.153 0.000 3.158 165 V HA 0.960 5.080 4.120 -0.000 0.000 0.311 165 V C -0.399 175.552 176.094 -0.239 0.000 1.181 165 V CA -0.667 61.383 62.300 -0.418 0.000 1.054 165 V CB 1.437 32.470 31.823 -1.318 0.000 1.085 165 V HN 1.346 nan 8.190 nan 0.000 0.446 166 S N 0.317 115.924 115.700 -0.156 0.000 2.546 166 S HA 0.559 5.029 4.470 -0.000 0.000 0.272 166 S C -0.281 174.390 174.600 0.118 0.000 1.140 166 S CA 0.031 58.236 58.200 0.009 0.000 0.920 166 S CB 0.735 63.924 63.200 -0.018 0.000 1.083 166 S HN 1.354 nan 8.310 nan 0.000 0.476 167 N N 1.006 119.789 118.700 0.139 0.000 2.754 167 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 167 N C -1.296 174.284 175.510 0.117 0.000 1.093 167 N CA 0.702 53.825 53.050 0.120 0.000 0.699 167 N CB -1.360 37.040 38.487 -0.144 0.000 1.016 167 N HN 0.340 nan 8.380 nan 0.000 0.552 168 F N 1.234 121.120 119.950 -0.106 0.000 2.397 168 F HA 0.416 4.943 4.527 0.000 0.000 0.331 168 F C 1.152 176.887 175.800 -0.110 0.000 1.090 168 F CA -1.293 56.621 58.000 -0.143 0.000 1.065 168 F CB 0.844 39.774 39.000 -0.116 0.000 1.184 168 F HN 0.087 nan 8.300 nan 0.000 0.499 169 N N 1.303 119.965 118.700 -0.063 0.000 2.447 169 N HA 0.098 4.838 4.740 -0.000 0.000 0.271 169 N C 0.783 176.229 175.510 -0.107 0.000 1.226 169 N CA -0.537 52.468 53.050 -0.076 0.000 0.980 169 N CB -0.155 38.221 38.487 -0.185 0.000 1.206 169 N HN 0.626 nan 8.380 nan 0.000 0.558 170 Y N 0.060 120.161 120.300 -0.331 0.000 2.114 170 Y HA -0.137 4.413 4.550 -0.000 0.000 0.282 170 Y C 1.765 177.340 175.900 -0.541 0.000 1.165 170 Y CA 1.644 59.356 58.100 -0.647 0.000 1.148 170 Y CB -0.195 37.643 38.460 -1.037 0.000 0.972 170 Y HN 0.475 nan 8.280 nan 0.000 0.504 171 R N 0.185 119.991 120.500 -1.157 0.000 2.115 171 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 171 R C 2.310 178.340 176.300 -0.450 0.000 1.111 171 R CA 1.639 57.162 56.100 -0.961 0.000 0.976 171 R CB -0.309 29.503 30.300 -0.813 0.000 0.870 171 R HN 0.577 nan 8.270 nan 0.000 0.445 172 Q N 0.332 119.934 119.800 -0.330 0.000 2.172 172 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 172 Q C 2.114 178.136 176.000 0.037 0.000 0.964 172 Q CA 0.886 56.571 55.803 -0.196 0.000 0.855 172 Q CB 0.081 28.601 28.738 -0.362 0.000 0.918 172 Q HN 0.344 nan 8.270 nan 0.000 0.444 173 L N 0.530 121.792 121.223 0.065 0.000 2.072 173 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 173 L C 2.331 179.240 176.870 0.065 0.000 1.079 173 L CA 0.794 55.708 54.840 0.122 0.000 0.752 173 L CB -0.275 41.951 42.059 0.279 0.000 0.906 173 L HN 0.202 nan 8.230 nan 0.000 0.436 174 E N -0.143 120.080 120.200 0.037 0.000 2.070 174 E HA -0.317 4.033 4.350 -0.000 0.000 0.197 174 E C 2.124 178.709 176.600 -0.026 0.000 1.004 174 E CA 1.528 57.954 56.400 0.043 0.000 0.805 174 E CB -0.298 29.361 29.700 -0.068 0.000 0.744 174 E HN 0.461 nan 8.360 nan 0.000 0.451 175 M N 0.239 119.795 119.600 -0.073 0.000 2.108 175 M HA -0.219 4.261 4.480 -0.000 0.000 0.257 175 M C 1.897 178.161 176.300 -0.061 0.000 1.071 175 M CA 1.421 56.681 55.300 -0.067 0.000 1.093 175 M CB 0.052 32.605 32.600 -0.079 0.000 1.345 175 M HN 0.044 nan 8.290 nan 0.000 0.403 176 I N -0.039 120.471 120.570 -0.100 0.000 2.235 176 I HA -0.209 3.961 4.170 -0.000 0.000 0.241 176 I C 2.263 178.271 176.117 -0.182 0.000 1.085 176 I CA 1.189 62.353 61.300 -0.226 0.000 1.378 176 I CB -1.370 36.322 38.000 -0.513 0.000 1.076 176 I HN 0.372 nan 8.210 nan 0.000 0.415 177 L N 0.654 121.803 121.223 -0.124 0.000 2.079 177 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 177 L C 1.513 178.370 176.870 -0.020 0.000 1.081 177 L CA 1.589 56.393 54.840 -0.061 0.000 0.752 177 L CB -0.731 41.326 42.059 -0.004 0.000 0.896 177 L HN 0.365 nan 8.230 nan 0.000 0.433 178 N N -0.436 118.258 118.700 -0.010 0.000 2.322 178 N HA -0.008 4.732 4.740 -0.000 0.000 0.194 178 N C 0.360 175.869 175.510 -0.001 0.000 1.126 178 N CA -0.175 52.876 53.050 0.002 0.000 0.845 178 N CB 0.285 38.776 38.487 0.007 0.000 0.976 178 N HN 0.193 nan 8.380 nan 0.000 0.475 179 K N 2.636 123.033 120.400 -0.005 0.000 2.416 179 K HA 0.130 4.450 4.320 -0.000 0.000 0.283 179 K C -2.515 174.099 176.600 0.024 0.000 1.037 179 K CA -1.529 54.767 56.287 0.015 0.000 0.995 179 K CB 0.557 33.076 32.500 0.032 0.000 0.938 179 K HN -0.165 nan 8.250 nan 0.000 0.475 180 P HA 0.033 nan 4.420 nan 0.000 0.268 180 P C 0.116 177.432 177.300 0.025 0.000 1.204 180 P CA 0.556 63.667 63.100 0.019 0.000 0.768 180 P CB 0.823 32.533 31.700 0.016 0.000 0.842 181 G N 1.917 110.726 108.800 0.016 0.000 2.162 181 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 181 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 181 G C 0.027 174.936 174.900 0.015 0.000 0.976 181 G CA -0.186 44.920 45.100 0.010 0.000 0.655 181 G HN 0.616 nan 8.290 nan 0.000 0.533 182 L N 0.449 121.693 121.223 0.036 0.000 2.601 182 L HA 0.411 4.751 4.340 -0.000 0.000 0.277 182 L C 1.454 178.324 176.870 0.000 0.000 1.219 182 L CA 1.839 56.722 54.840 0.071 0.000 0.915 182 L CB 0.587 42.688 42.059 0.071 0.000 1.160 182 L HN 0.289 nan 8.230 nan 0.000 0.494 183 K N 3.461 123.832 120.400 -0.048 0.000 2.262 183 K HA 0.119 4.439 4.320 -0.000 0.000 0.200 183 K C -0.669 175.661 176.600 -0.450 0.000 1.058 183 K CA 0.287 56.367 56.287 -0.345 0.000 0.974 183 K CB 0.290 32.456 32.500 -0.555 0.000 0.910 183 K HN 0.589 nan 8.250 nan 0.000 0.484 184 Y N 1.473 121.893 120.300 0.201 0.000 2.346 184 Y HA 0.344 4.894 4.550 0.000 0.000 0.332 184 Y C -0.805 175.345 175.900 0.417 0.000 0.985 184 Y CA -1.241 56.995 58.100 0.226 0.000 1.112 184 Y CB 1.590 40.132 38.460 0.137 0.000 1.170 184 Y HN -0.212 nan 8.280 nan 0.000 0.447 185 K N 4.659 125.289 120.400 0.384 0.000 2.219 185 K HA 0.286 4.606 4.320 -0.000 0.000 0.258 185 K C -2.511 174.273 176.600 0.307 0.000 1.008 185 K CA -1.678 54.742 56.287 0.222 0.000 0.928 185 K CB 0.186 32.733 32.500 0.079 0.000 0.983 185 K HN 0.310 nan 8.250 nan 0.000 0.484 186 P HA -0.055 nan 4.420 nan 0.000 0.275 186 P C 0.748 178.105 177.300 0.095 0.000 1.227 186 P CA -0.191 63.005 63.100 0.161 0.000 0.781 186 P CB 0.937 32.491 31.700 -0.243 0.000 0.906 187 V N 0.797 120.786 119.914 0.125 0.000 2.871 187 V HA -0.002 4.118 4.120 -0.000 0.000 0.256 187 V C 0.949 177.058 176.094 0.025 0.000 1.082 187 V CA 1.079 63.415 62.300 0.059 0.000 1.105 187 V CB -1.288 30.574 31.823 0.066 0.000 0.713 187 V HN 0.787 nan 8.190 nan 0.000 0.473 188 C N -0.994 118.322 119.300 0.027 0.000 3.321 188 C HA 0.784 5.244 4.460 -0.000 0.000 0.329 188 C C -1.011 173.966 174.990 -0.021 0.000 1.394 188 C CA -0.612 58.411 59.018 0.009 0.000 1.291 188 C CB 1.072 28.834 27.740 0.036 0.000 1.606 188 C HN 0.430 nan 8.230 nan 0.000 0.463 189 N N 1.083 119.780 118.700 -0.005 0.000 2.549 189 N HA 0.300 5.040 4.740 -0.000 0.000 0.281 189 N C -1.288 174.246 175.510 0.040 0.000 1.084 189 N CA 0.067 53.112 53.050 -0.009 0.000 0.862 189 N CB 1.632 40.133 38.487 0.023 0.000 1.333 189 N HN 0.939 nan 8.380 nan 0.000 0.523 190 Q N 3.221 123.060 119.800 0.064 0.000 2.314 190 Q HA 0.515 4.855 4.340 -0.000 0.000 0.257 190 Q C -0.660 175.456 176.000 0.193 0.000 0.975 190 Q CA -0.495 55.391 55.803 0.139 0.000 0.933 190 Q CB 0.609 29.449 28.738 0.170 0.000 1.195 190 Q HN 0.483 nan 8.270 nan 0.000 0.426 191 V N 0.392 120.345 119.914 0.064 0.000 3.160 191 V HA 0.531 4.651 4.120 -0.000 0.000 0.310 191 V C -0.688 175.013 176.094 -0.656 0.000 1.181 191 V CA -1.222 61.004 62.300 -0.124 0.000 1.047 191 V CB 1.726 33.528 31.823 -0.035 0.000 1.068 191 V HN 0.865 nan 8.190 nan 0.000 0.441 192 E N 0.241 119.912 120.200 -0.882 0.000 2.360 192 E HA 0.443 4.793 4.350 -0.000 0.000 0.269 192 E C -1.087 175.287 176.600 -0.376 0.000 1.022 192 E CA -0.131 55.778 56.400 -0.819 0.000 0.887 192 E CB 1.015 30.439 29.700 -0.460 0.000 0.990 192 E HN 0.981 nan 8.360 nan 0.000 0.426 193 C N 6.654 125.815 119.300 -0.231 0.000 3.046 193 C HA 0.510 4.970 4.460 -0.000 0.000 0.388 193 C C -1.532 173.414 174.990 -0.073 0.000 1.041 193 C CA -0.318 58.568 59.018 -0.220 0.000 1.241 193 C CB 0.690 28.334 27.740 -0.159 0.000 1.638 193 C HN 0.995 nan 8.230 nan 0.000 0.539 194 H N 2.255 121.330 119.070 0.008 0.000 2.902 194 H HA 0.365 4.921 4.556 -0.000 0.000 0.297 194 H C -2.857 172.503 175.328 0.053 0.000 1.406 194 H CA -1.066 55.003 56.048 0.034 0.000 1.134 194 H CB 0.398 30.170 29.762 0.017 0.000 1.833 194 H HN 0.123 nan 8.280 nan 0.000 0.527 195 P HA -0.154 nan 4.420 nan 0.000 0.217 195 P C 0.775 178.152 177.300 0.130 0.000 1.148 195 P CA 1.628 64.706 63.100 -0.036 0.000 0.828 195 P CB -0.059 31.483 31.700 -0.263 0.000 0.783 196 Y N -2.099 118.353 120.300 0.253 0.000 2.511 196 Y HA 0.297 4.847 4.550 0.000 0.000 0.279 196 Y C 1.124 176.983 175.900 -0.068 0.000 1.157 196 Y CA -0.277 57.906 58.100 0.138 0.000 1.300 196 Y CB -0.316 38.270 38.460 0.211 0.000 1.052 196 Y HN -0.111 nan 8.280 nan 0.000 0.529 197 L N 1.368 122.442 121.223 -0.249 0.000 2.457 197 L HA 0.292 4.632 4.340 -0.000 0.000 0.259 197 L C 0.324 176.977 176.870 -0.361 0.000 1.377 197 L CA -0.226 54.376 54.840 -0.395 0.000 0.887 197 L CB 0.049 41.734 42.059 -0.623 0.000 1.085 197 L HN 0.019 nan 8.230 nan 0.000 0.509 198 N N 0.279 118.897 118.700 -0.137 0.000 2.515 198 N HA -0.069 4.671 4.740 -0.000 0.000 0.185 198 N C 0.202 175.660 175.510 -0.087 0.000 1.109 198 N CA 0.346 53.365 53.050 -0.051 0.000 0.903 198 N CB -0.074 38.472 38.487 0.098 0.000 0.969 198 N HN 0.538 nan 8.380 nan 0.000 0.450 199 Q N -1.189 118.544 119.800 -0.112 0.000 2.461 199 Q HA -0.297 4.043 4.340 -0.000 0.000 0.273 199 Q C 0.776 176.719 176.000 -0.095 0.000 1.163 199 Q CA 0.975 56.721 55.803 -0.094 0.000 0.929 199 Q CB -2.141 26.545 28.738 -0.086 0.000 1.334 199 Q HN 0.689 nan 8.270 nan 0.000 0.499 200 M N 0.349 119.887 119.600 -0.102 0.000 2.151 200 M HA -0.290 4.190 4.480 -0.000 0.000 0.256 200 M C 1.802 178.002 176.300 -0.168 0.000 1.072 200 M CA 2.313 57.545 55.300 -0.113 0.000 1.090 200 M CB -0.013 32.527 32.600 -0.100 0.000 1.294 200 M HN 0.296 nan 8.290 nan 0.000 0.415 201 K N -0.156 120.072 120.400 -0.287 0.000 2.057 201 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 201 K C 1.928 178.306 176.600 -0.371 0.000 1.049 201 K CA 1.481 57.439 56.287 -0.548 0.000 0.931 201 K CB -0.463 31.338 32.500 -1.166 0.000 0.714 201 K HN 0.320 nan 8.250 nan 0.000 0.440 202 L N 1.343 122.488 121.223 -0.129 0.000 2.093 202 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 202 L C 2.039 178.996 176.870 0.144 0.000 1.085 202 L CA 1.199 56.146 54.840 0.178 0.000 0.755 202 L CB -0.445 41.727 42.059 0.187 0.000 0.904 202 L HN 0.086 nan 8.230 nan 0.000 0.435 203 L N -0.456 120.780 121.223 0.021 0.000 1.994 203 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 203 L C 2.076 178.943 176.870 -0.004 0.000 1.071 203 L CA 1.981 56.818 54.840 -0.004 0.000 0.745 203 L CB -1.065 40.958 42.059 -0.059 0.000 0.892 203 L HN 0.279 nan 8.230 nan 0.000 0.431 204 D N -0.896 119.487 120.400 -0.029 0.000 2.149 204 D HA -0.251 4.389 4.640 -0.000 0.000 0.198 204 D C 2.022 178.329 176.300 0.012 0.000 0.990 204 D CA 1.572 55.552 54.000 -0.033 0.000 0.839 204 D CB -0.276 40.486 40.800 -0.063 0.000 0.948 204 D HN 0.443 nan 8.370 nan 0.000 0.460 205 F N 1.189 121.112 119.950 -0.046 0.000 2.113 205 F HA -0.191 4.336 4.527 0.000 0.000 0.297 205 F C 2.300 178.109 175.800 0.015 0.000 1.103 205 F CA 1.018 59.022 58.000 0.007 0.000 1.248 205 F CB -0.411 38.650 39.000 0.101 0.000 0.999 205 F HN -0.035 nan 8.300 nan 0.000 0.475 206 C N 1.131 120.425 119.300 -0.011 0.000 2.429 206 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 206 C C 2.701 177.583 174.990 -0.181 0.000 1.262 206 C CA 1.309 60.256 59.018 -0.118 0.000 1.733 206 C CB -1.135 26.617 27.740 0.021 0.000 2.010 206 C HN 0.453 nan 8.230 nan 0.000 0.483 207 K N 1.475 121.801 120.400 -0.124 0.000 2.063 207 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 207 K C 2.188 178.699 176.600 -0.148 0.000 1.048 207 K CA 1.909 58.127 56.287 -0.115 0.000 0.928 207 K CB -0.321 32.129 32.500 -0.084 0.000 0.713 207 K HN 0.660 nan 8.250 nan 0.000 0.442 208 S N 0.794 116.377 115.700 -0.194 0.000 2.447 208 S HA -0.052 4.418 4.470 -0.000 0.000 0.233 208 S C 1.439 175.892 174.600 -0.244 0.000 1.006 208 S CA 0.889 58.971 58.200 -0.198 0.000 0.957 208 S CB 0.058 63.142 63.200 -0.194 0.000 0.773 208 S HN 0.079 nan 8.310 nan 0.000 0.507 209 K N 0.740 120.935 120.400 -0.343 0.000 2.372 209 K HA 0.230 4.550 4.320 -0.000 0.000 0.200 209 K C -0.442 176.051 176.600 -0.178 0.000 1.022 209 K CA 0.314 56.423 56.287 -0.296 0.000 1.125 209 K CB -0.236 31.993 32.500 -0.451 0.000 0.855 209 K HN 0.304 nan 8.250 nan 0.000 0.524 210 D N 0.573 120.886 120.400 -0.146 0.000 2.907 210 D HA -0.153 4.487 4.640 -0.000 0.000 0.226 210 D C -0.889 175.358 176.300 -0.087 0.000 1.141 210 D CA 0.557 54.498 54.000 -0.099 0.000 0.779 210 D CB -1.219 39.536 40.800 -0.075 0.000 1.095 210 D HN 0.274 nan 8.370 nan 0.000 0.430 211 I N 0.311 120.821 120.570 -0.101 0.000 2.354 211 I HA 0.299 4.469 4.170 -0.000 0.000 0.292 211 I C 0.536 176.622 176.117 -0.052 0.000 0.989 211 I CA -1.102 60.157 61.300 -0.069 0.000 1.188 211 I CB 1.695 39.654 38.000 -0.069 0.000 1.342 211 I HN -0.267 nan 8.210 nan 0.000 0.457 212 V N 7.053 126.944 119.914 -0.037 0.000 2.583 212 V HA 0.181 4.301 4.120 -0.000 0.000 0.287 212 V C 0.120 176.206 176.094 -0.014 0.000 1.051 212 V CA -0.418 61.863 62.300 -0.032 0.000 1.010 212 V CB 1.625 33.428 31.823 -0.033 0.000 0.988 212 V HN 0.488 nan 8.190 nan 0.000 0.478 213 L N 6.338 127.551 121.223 -0.017 0.000 2.265 213 L HA 0.527 4.867 4.340 -0.000 0.000 0.288 213 L C -0.612 176.256 176.870 -0.003 0.000 1.058 213 L CA -0.235 54.602 54.840 -0.005 0.000 0.809 213 L CB 1.271 43.320 42.059 -0.017 0.000 1.179 213 L HN 0.438 nan 8.230 nan 0.000 0.429 214 V N 5.265 125.193 119.914 0.024 0.000 2.398 214 V HA 0.596 4.716 4.120 -0.000 0.000 0.286 214 V C 0.392 176.514 176.094 0.048 0.000 1.026 214 V CA -0.482 61.847 62.300 0.048 0.000 0.868 214 V CB 1.300 33.180 31.823 0.095 0.000 0.982 214 V HN 0.879 nan 8.190 nan 0.000 0.443 215 A N 5.467 128.300 122.820 0.023 0.000 2.305 215 A HA 0.880 5.200 4.320 -0.000 0.000 0.322 215 A C -0.859 176.772 177.584 0.079 0.000 1.187 215 A CA -0.440 51.591 52.037 -0.011 0.000 0.825 215 A CB 0.721 19.694 19.000 -0.045 0.000 1.164 215 A HN 0.989 nan 8.150 nan 0.000 0.498 216 Y N -1.001 119.323 120.300 0.039 0.000 2.633 216 Y HA 0.676 5.226 4.550 -0.000 0.000 0.339 216 Y C 0.869 176.811 175.900 0.070 0.000 1.045 216 Y CA -1.267 56.854 58.100 0.035 0.000 1.098 216 Y CB 0.748 39.237 38.460 0.048 0.000 1.296 216 Y HN 1.598 nan 8.280 nan 0.000 0.494 217 G N 0.314 109.297 108.800 0.305 0.000 2.225 217 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.267 217 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.267 217 G C 0.651 175.628 174.900 0.127 0.000 1.024 217 G CA 0.854 46.072 45.100 0.196 0.000 0.784 217 G HN 1.744 nan 8.290 nan 0.000 0.507 218 V N -2.541 117.430 119.914 0.095 0.000 2.982 218 V HA 0.137 4.257 4.120 -0.000 0.000 0.265 218 V C 1.923 178.043 176.094 0.042 0.000 1.122 218 V CA 2.128 64.480 62.300 0.087 0.000 1.143 218 V CB -0.331 31.519 31.823 0.044 0.000 0.726 218 V HN 0.510 nan 8.190 nan 0.000 0.507 219 L N 1.084 122.290 121.223 -0.029 0.000 3.014 219 L HA 0.685 5.025 4.340 -0.000 0.000 0.263 219 L C 1.024 177.771 176.870 -0.206 0.000 1.207 219 L CA 0.180 54.962 54.840 -0.097 0.000 1.017 219 L CB -0.251 41.758 42.059 -0.083 0.000 1.360 219 L HN 0.605 nan 8.230 nan 0.000 0.560 220 G N 0.521 109.157 108.800 -0.272 0.000 2.795 220 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.664 220 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.664 220 G C -0.483 174.108 174.900 -0.515 0.000 1.381 220 G CA -0.434 44.346 45.100 -0.534 0.000 0.853 220 G HN 0.066 nan 8.290 nan 0.000 0.545 221 T N 0.188 114.209 114.554 -0.888 0.000 2.889 221 T HA 0.640 4.990 4.350 -0.000 0.000 0.315 221 T C -0.620 173.753 174.700 -0.544 0.000 1.291 221 T CA -0.714 61.100 62.100 -0.476 0.000 1.028 221 T CB 2.064 70.844 68.868 -0.147 0.000 1.235 221 T HN 0.696 nan 8.240 nan 0.000 0.491 222 Q N 1.157 120.791 119.800 -0.277 0.000 2.700 222 Q HA 0.325 4.665 4.340 -0.000 0.000 0.249 222 Q C 1.227 177.164 176.000 -0.105 0.000 1.033 222 Q CA -0.480 55.215 55.803 -0.181 0.000 0.804 222 Q CB 1.376 30.026 28.738 -0.148 0.000 1.164 222 Q HN 0.541 nan 8.270 nan 0.000 0.500 223 R N 1.435 121.856 120.500 -0.131 0.000 2.083 223 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 223 R C -0.198 176.043 176.300 -0.099 0.000 1.137 223 R CA 1.196 57.204 56.100 -0.153 0.000 0.951 223 R CB 0.145 30.284 30.300 -0.269 0.000 0.851 223 R HN 0.460 nan 8.270 nan 0.000 0.434 224 Y N -0.310 120.012 120.300 0.037 0.000 2.569 224 Y HA 0.062 4.612 4.550 0.000 0.000 0.332 224 Y C 1.553 177.456 175.900 0.005 0.000 1.120 224 Y CA -0.452 57.664 58.100 0.027 0.000 1.416 224 Y CB 1.235 39.714 38.460 0.032 0.000 1.210 224 Y HN 0.243 nan 8.280 nan 0.000 0.528 225 G N 2.794 111.706 108.800 0.186 0.000 2.712 225 G HA2 0.022 3.982 3.960 -0.000 0.000 0.212 225 G HA3 0.022 3.982 3.960 -0.000 0.000 0.212 225 G C 0.839 175.799 174.900 0.100 0.000 1.142 225 G CA 0.168 45.329 45.100 0.102 0.000 0.789 225 G HN 0.851 nan 8.290 nan 0.000 0.535 226 G N -0.648 108.222 108.800 0.116 0.000 2.353 226 G HA2 0.124 4.084 3.960 -0.000 0.000 0.239 226 G HA3 0.124 4.084 3.960 -0.000 0.000 0.239 226 G C 0.642 175.617 174.900 0.125 0.000 1.295 226 G CA -0.419 44.747 45.100 0.111 0.000 0.884 226 G HN 0.256 nan 8.290 nan 0.000 0.537 227 W N 2.168 123.479 121.300 0.018 0.000 2.315 227 W HA -0.240 4.420 4.660 -0.000 0.000 0.323 227 W C 2.359 178.889 176.519 0.020 0.000 1.233 227 W CA 2.215 59.570 57.345 0.017 0.000 1.267 227 W CB -0.388 29.077 29.460 0.008 0.000 1.160 227 W HN 0.289 nan 8.180 nan 0.000 0.474 228 V N 1.073 121.175 119.914 0.313 0.000 2.282 228 V HA -0.377 3.743 4.120 -0.000 0.000 0.249 228 V C 2.096 178.142 176.094 -0.079 0.000 1.057 228 V CA 2.456 64.838 62.300 0.135 0.000 1.032 228 V CB -1.004 30.946 31.823 0.211 0.000 0.645 228 V HN 0.217 nan 8.190 nan 0.000 0.447 229 D N -0.076 120.312 120.400 -0.019 0.000 2.117 229 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 229 D C 2.295 178.577 176.300 -0.030 0.000 0.982 229 D CA 1.698 55.713 54.000 0.025 0.000 0.828 229 D CB -0.236 40.640 40.800 0.126 0.000 0.967 229 D HN 0.752 nan 8.370 nan 0.000 0.464 230 Q N 0.291 120.027 119.800 -0.107 0.000 2.378 230 Q HA -0.000 4.340 4.340 -0.000 0.000 0.205 230 Q C 1.207 177.023 176.000 -0.307 0.000 0.954 230 Q CA 0.852 56.557 55.803 -0.164 0.000 0.901 230 Q CB -0.016 28.637 28.738 -0.141 0.000 0.981 230 Q HN 0.120 nan 8.270 nan 0.000 0.483 231 N N 1.123 119.516 118.700 -0.512 0.000 2.236 231 N HA 0.043 4.783 4.740 -0.000 0.000 0.196 231 N C -0.077 175.222 175.510 -0.352 0.000 1.114 231 N CA 0.485 53.167 53.050 -0.613 0.000 0.859 231 N CB 0.761 38.419 38.487 -1.382 0.000 0.982 231 N HN 0.320 nan 8.380 nan 0.000 0.493 232 S N 1.358 116.925 115.700 -0.220 0.000 2.614 232 S HA 0.376 4.846 4.470 -0.000 0.000 0.265 232 S C -2.577 171.985 174.600 -0.064 0.000 1.303 232 S CA -1.134 57.006 58.200 -0.100 0.000 1.000 232 S CB 0.599 63.778 63.200 -0.035 0.000 0.935 232 S HN -0.106 nan 8.310 nan 0.000 0.551 233 P HA 0.130 nan 4.420 nan 0.000 0.264 233 P C -0.360 176.961 177.300 0.035 0.000 1.179 233 P CA -0.212 62.894 63.100 0.009 0.000 0.763 233 P CB 0.179 31.900 31.700 0.035 0.000 0.806 234 V N 1.492 121.418 119.914 0.021 0.000 3.019 234 V HA 0.329 4.449 4.120 -0.000 0.000 0.317 234 V C 1.257 177.390 176.094 0.066 0.000 1.094 234 V CA -0.889 61.413 62.300 0.004 0.000 1.000 234 V CB 1.249 33.007 31.823 -0.108 0.000 1.060 234 V HN 0.397 nan 8.190 nan 0.000 0.443 235 L N 2.263 123.510 121.223 0.040 0.000 2.010 235 L HA -0.193 4.147 4.340 -0.000 0.000 0.219 235 L C 1.940 178.711 176.870 -0.165 0.000 1.077 235 L CA 2.330 57.090 54.840 -0.133 0.000 0.773 235 L CB -0.803 41.062 42.059 -0.323 0.000 0.892 235 L HN 0.776 nan 8.230 nan 0.000 0.436 236 L N -0.409 120.734 121.223 -0.135 0.000 2.549 236 L HA -0.158 4.182 4.340 -0.000 0.000 0.230 236 L C 1.629 178.467 176.870 -0.054 0.000 1.162 236 L CA 0.692 55.472 54.840 -0.101 0.000 0.834 236 L CB -0.791 41.213 42.059 -0.092 0.000 0.947 236 L HN 0.391 nan 8.230 nan 0.000 0.452 237 D N -0.309 120.078 120.400 -0.022 0.000 2.348 237 D HA -0.066 4.574 4.640 -0.000 0.000 0.211 237 D C 0.844 177.162 176.300 0.029 0.000 0.998 237 D CA 0.281 54.284 54.000 0.005 0.000 0.873 237 D CB 0.080 40.891 40.800 0.018 0.000 0.925 237 D HN 0.177 nan 8.370 nan 0.000 0.524 238 E N 2.647 122.875 120.200 0.047 0.000 2.868 238 E HA -0.100 4.250 4.350 -0.000 0.000 0.246 238 E C -1.456 175.164 176.600 0.034 0.000 0.962 238 E CA -0.717 55.730 56.400 0.079 0.000 0.955 238 E CB 0.943 30.675 29.700 0.054 0.000 0.903 238 E HN 0.054 nan 8.360 nan 0.000 0.524 239 P HA -0.197 nan 4.420 nan 0.000 0.216 239 P C 1.198 178.509 177.300 0.017 0.000 1.150 239 P CA 0.830 63.945 63.100 0.024 0.000 0.837 239 P CB 0.192 31.907 31.700 0.026 0.000 0.786 240 V N 0.264 120.191 119.914 0.021 0.000 2.407 240 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 240 V C 2.805 178.897 176.094 -0.004 0.000 1.055 240 V CA 1.520 63.826 62.300 0.010 0.000 1.049 240 V CB -1.104 30.723 31.823 0.006 0.000 0.662 240 V HN 0.035 nan 8.190 nan 0.000 0.455 241 L N 0.097 121.307 121.223 -0.021 0.000 2.109 241 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 241 L C 2.613 179.474 176.870 -0.016 0.000 1.086 241 L CA 1.574 56.392 54.840 -0.037 0.000 0.760 241 L CB -1.041 40.978 42.059 -0.068 0.000 0.910 241 L HN 0.455 nan 8.230 nan 0.000 0.437 242 G N -1.211 107.583 108.800 -0.009 0.000 2.403 242 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 242 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 242 G C 1.812 176.715 174.900 0.005 0.000 1.154 242 G CA 0.935 46.032 45.100 -0.005 0.000 0.784 242 G HN 0.336 nan 8.290 nan 0.000 0.538 243 S N -0.377 115.330 115.700 0.011 0.000 2.371 243 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 243 S C 2.353 176.976 174.600 0.038 0.000 1.029 243 S CA 1.429 59.640 58.200 0.018 0.000 0.978 243 S CB -0.261 62.950 63.200 0.018 0.000 0.833 243 S HN 0.347 nan 8.310 nan 0.000 0.466 244 M N 0.750 120.385 119.600 0.058 0.000 2.200 244 M HA 0.030 4.510 4.480 -0.000 0.000 0.265 244 M C 2.192 178.583 176.300 0.153 0.000 1.066 244 M CA 1.322 56.703 55.300 0.135 0.000 1.127 244 M CB -0.401 32.267 32.600 0.113 0.000 1.379 244 M HN 0.488 nan 8.290 nan 0.000 0.420 245 A N 0.628 123.481 122.820 0.055 0.000 1.908 245 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 245 A C 2.045 179.637 177.584 0.014 0.000 1.181 245 A CA 2.009 54.053 52.037 0.012 0.000 0.627 245 A CB -0.618 18.370 19.000 -0.019 0.000 0.818 245 A HN 0.514 nan 8.150 nan 0.000 0.445 246 K N -0.525 119.882 120.400 0.012 0.000 2.057 246 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 246 K C 2.252 178.839 176.600 -0.020 0.000 1.049 246 K CA 1.576 57.858 56.287 -0.008 0.000 0.931 246 K CB -0.172 32.322 32.500 -0.009 0.000 0.714 246 K HN 0.544 nan 8.250 nan 0.000 0.440 247 K N 0.356 120.752 120.400 -0.006 0.000 2.032 247 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 247 K C 1.422 177.896 176.600 -0.210 0.000 1.048 247 K CA 1.652 57.876 56.287 -0.105 0.000 0.927 247 K CB -0.080 32.355 32.500 -0.109 0.000 0.712 247 K HN 0.143 nan 8.250 nan 0.000 0.441 248 Y N 0.239 120.482 120.300 -0.096 0.000 2.466 248 Y HA 0.139 4.689 4.550 -0.000 0.000 0.272 248 Y C 0.160 175.925 175.900 -0.225 0.000 1.169 248 Y CA 0.094 58.097 58.100 -0.162 0.000 1.285 248 Y CB -0.044 38.268 38.460 -0.247 0.000 1.078 248 Y HN 0.227 nan 8.280 nan 0.000 0.523 249 N N 0.798 119.467 118.700 -0.052 0.000 2.738 249 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 249 N C -0.400 175.028 175.510 -0.136 0.000 1.047 249 N CA 0.328 53.330 53.050 -0.080 0.000 0.707 249 N CB -0.277 38.169 38.487 -0.069 0.000 0.937 249 N HN 0.131 nan 8.380 nan 0.000 0.545 250 R N -1.255 119.144 120.500 -0.168 0.000 3.328 250 R HA 0.630 4.970 4.340 -0.000 0.000 0.232 250 R C 0.364 176.594 176.300 -0.117 0.000 1.606 250 R CA 0.084 56.048 56.100 -0.227 0.000 1.025 250 R CB -0.400 29.593 30.300 -0.513 0.000 1.701 250 R HN 0.278 nan 8.270 nan 0.000 0.526 251 T N -2.034 112.464 114.554 -0.092 0.000 2.932 251 T HA 0.400 4.750 4.350 -0.000 0.000 0.289 251 T C -2.159 172.518 174.700 -0.038 0.000 1.039 251 T CA -1.904 60.168 62.100 -0.047 0.000 1.024 251 T CB 2.347 71.199 68.868 -0.026 0.000 1.090 251 T HN 0.039 nan 8.240 nan 0.000 0.496 252 P HA -0.049 nan 4.420 nan 0.000 0.216 252 P C 1.646 178.925 177.300 -0.034 0.000 1.150 252 P CA 1.564 64.642 63.100 -0.037 0.000 0.837 252 P CB -0.226 31.448 31.700 -0.042 0.000 0.786 253 A N -0.588 122.216 122.820 -0.027 0.000 1.877 253 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 253 A C 2.209 179.797 177.584 0.007 0.000 1.186 253 A CA 1.493 53.519 52.037 -0.019 0.000 0.620 253 A CB -1.672 17.320 19.000 -0.013 0.000 0.822 253 A HN 0.108 nan 8.150 nan 0.000 0.443 254 L N -0.234 121.007 121.223 0.029 0.000 2.083 254 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 254 L C 2.399 179.371 176.870 0.170 0.000 1.083 254 L CA 0.723 55.624 54.840 0.102 0.000 0.752 254 L CB -0.489 41.646 42.059 0.127 0.000 0.899 254 L HN 0.345 nan 8.230 nan 0.000 0.433 255 I N 0.187 120.815 120.570 0.097 0.000 2.226 255 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 255 I C 2.826 178.970 176.117 0.045 0.000 1.100 255 I CA 1.635 62.982 61.300 0.078 0.000 1.374 255 I CB -1.420 36.574 38.000 -0.009 0.000 1.057 255 I HN 0.186 nan 8.210 nan 0.000 0.413 256 A N 0.805 123.632 122.820 0.012 0.000 1.972 256 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 256 A C 2.401 180.023 177.584 0.063 0.000 1.169 256 A CA 1.194 53.244 52.037 0.022 0.000 0.635 256 A CB -0.656 18.330 19.000 -0.024 0.000 0.810 256 A HN 0.398 nan 8.150 nan 0.000 0.446 257 L N -1.575 119.655 121.223 0.012 0.000 2.044 257 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 257 L C 2.721 179.526 176.870 -0.109 0.000 1.075 257 L CA 1.480 56.291 54.840 -0.048 0.000 0.747 257 L CB -0.430 41.580 42.059 -0.083 0.000 0.903 257 L HN 0.325 nan 8.230 nan 0.000 0.435 258 R N -0.180 120.246 120.500 -0.124 0.000 2.096 258 R HA -0.248 4.092 4.340 -0.000 0.000 0.235 258 R C 2.309 178.523 176.300 -0.144 0.000 1.127 258 R CA 1.530 57.474 56.100 -0.260 0.000 0.968 258 R CB -0.884 29.155 30.300 -0.434 0.000 0.861 258 R HN 0.316 nan 8.270 nan 0.000 0.440 259 Y N 1.034 121.241 120.300 -0.156 0.000 2.114 259 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 259 Y C 1.820 177.654 175.900 -0.111 0.000 1.165 259 Y CA 2.141 60.170 58.100 -0.118 0.000 1.148 259 Y CB -0.233 38.176 38.460 -0.085 0.000 0.972 259 Y HN 0.161 nan 8.280 nan 0.000 0.504 260 Q N 0.147 119.812 119.800 -0.224 0.000 2.079 260 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 260 Q C 2.546 178.394 176.000 -0.254 0.000 0.974 260 Q CA 1.626 57.245 55.803 -0.305 0.000 0.840 260 Q CB -0.629 28.022 28.738 -0.144 0.000 0.898 260 Q HN 0.557 nan 8.270 nan 0.000 0.430 261 L N 0.634 121.727 121.223 -0.216 0.000 2.042 261 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 261 L C 2.372 179.139 176.870 -0.172 0.000 1.076 261 L CA 1.346 56.069 54.840 -0.195 0.000 0.749 261 L CB -0.437 41.469 42.059 -0.256 0.000 0.893 261 L HN 0.288 nan 8.230 nan 0.000 0.432 262 Q N -0.373 119.310 119.800 -0.194 0.000 2.488 262 Q HA -0.102 4.238 4.340 -0.000 0.000 0.211 262 Q C 1.747 177.650 176.000 -0.163 0.000 0.967 262 Q CA 0.640 56.351 55.803 -0.153 0.000 0.926 262 Q CB 0.157 28.814 28.738 -0.135 0.000 0.992 262 Q HN 0.453 nan 8.270 nan 0.000 0.506 263 R N -1.093 119.269 120.500 -0.229 0.000 2.334 263 R HA 0.129 4.469 4.340 -0.000 0.000 0.216 263 R C 0.826 177.034 176.300 -0.153 0.000 0.905 263 R CA 0.506 56.472 56.100 -0.223 0.000 1.064 263 R CB 0.691 30.782 30.300 -0.348 0.000 1.046 263 R HN 0.243 nan 8.270 nan 0.000 0.508 264 G N 1.552 110.278 108.800 -0.124 0.000 2.136 264 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 264 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 264 G C 0.094 174.946 174.900 -0.080 0.000 0.989 264 G CA -0.219 44.831 45.100 -0.083 0.000 0.682 264 G HN 0.223 nan 8.290 nan 0.000 0.522 265 I N 0.467 120.974 120.570 -0.105 0.000 2.428 265 I HA 0.436 4.606 4.170 -0.000 0.000 0.296 265 I C 0.700 176.779 176.117 -0.064 0.000 0.985 265 I CA -1.131 60.116 61.300 -0.087 0.000 1.260 265 I CB 1.841 39.771 38.000 -0.116 0.000 1.389 265 I HN -0.127 nan 8.210 nan 0.000 0.484 266 V N 6.592 126.488 119.914 -0.031 0.000 2.432 266 V HA 0.201 4.321 4.120 -0.000 0.000 0.275 266 V C 0.081 176.173 176.094 -0.003 0.000 1.043 266 V CA -0.569 61.730 62.300 -0.002 0.000 0.925 266 V CB 1.425 33.266 31.823 0.030 0.000 0.985 266 V HN 0.506 nan 8.190 nan 0.000 0.466 267 V N 4.898 124.799 119.914 -0.022 0.000 2.472 267 V HA 0.667 4.787 4.120 -0.000 0.000 0.290 267 V C -0.472 175.607 176.094 -0.024 0.000 1.037 267 V CA -0.707 61.578 62.300 -0.025 0.000 0.908 267 V CB 1.469 33.260 31.823 -0.055 0.000 0.985 267 V HN 0.621 nan 8.190 nan 0.000 0.454 268 L N 4.098 125.316 121.223 -0.010 0.000 2.322 268 L HA 0.673 5.013 4.340 -0.000 0.000 0.281 268 L C -0.347 176.505 176.870 -0.030 0.000 1.014 268 L CA -0.245 54.567 54.840 -0.045 0.000 0.815 268 L CB 1.786 43.829 42.059 -0.026 0.000 1.247 268 L HN 0.845 nan 8.230 nan 0.000 0.421 269 N N 0.632 119.294 118.700 -0.063 0.000 2.416 269 N HA 0.670 5.410 4.740 -0.000 0.000 0.276 269 N C -1.160 174.161 175.510 -0.314 0.000 1.261 269 N CA -0.312 52.684 53.050 -0.089 0.000 0.790 269 N CB 2.444 40.948 38.487 0.028 0.000 1.554 269 N HN 0.664 nan 8.380 nan 0.000 0.481 270 T N -1.883 112.472 114.554 -0.332 0.000 2.865 270 T HA 0.850 5.200 4.350 -0.000 0.000 0.294 270 T C -0.976 173.602 174.700 -0.203 0.000 1.119 270 T CA -0.709 61.043 62.100 -0.580 0.000 1.007 270 T CB 1.388 69.907 68.868 -0.581 0.000 1.225 270 T HN 0.436 nan 8.240 nan 0.000 0.515 271 S N -0.419 115.232 115.700 -0.082 0.000 2.608 271 S HA 0.373 4.843 4.470 -0.000 0.000 0.285 271 S C -0.432 174.226 174.600 0.097 0.000 1.108 271 S CA -0.821 57.399 58.200 0.033 0.000 0.858 271 S CB 0.876 64.122 63.200 0.077 0.000 1.077 271 S HN 0.779 nan 8.310 nan 0.000 0.450 272 L N 2.355 123.604 121.223 0.044 0.000 2.585 272 L HA 0.305 4.645 4.340 -0.000 0.000 0.226 272 L C 0.084 176.977 176.870 0.039 0.000 1.113 272 L CA 0.184 55.050 54.840 0.044 0.000 0.876 272 L CB -0.035 42.031 42.059 0.012 0.000 1.072 272 L HN 0.357 nan 8.230 nan 0.000 0.468 273 K N 0.851 121.276 120.400 0.041 0.000 2.240 273 K HA 0.110 4.430 4.320 -0.000 0.000 0.271 273 K C 0.571 177.195 176.600 0.041 0.000 1.018 273 K CA -0.154 56.153 56.287 0.033 0.000 0.874 273 K CB 2.039 34.555 32.500 0.026 0.000 1.098 273 K HN -0.006 nan 8.250 nan 0.000 0.458 274 E N 3.156 123.373 120.200 0.028 0.000 2.118 274 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 274 E C 0.621 177.244 176.600 0.039 0.000 0.992 274 E CA 1.565 57.980 56.400 0.024 0.000 0.804 274 E CB 0.306 30.014 29.700 0.014 0.000 0.741 274 E HN 0.606 nan 8.360 nan 0.000 0.458 275 E N -0.171 120.051 120.200 0.037 0.000 2.077 275 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 275 E C 2.218 178.852 176.600 0.056 0.000 0.989 275 E CA 0.729 57.154 56.400 0.042 0.000 0.800 275 E CB 0.003 29.721 29.700 0.031 0.000 0.746 275 E HN 0.153 nan 8.360 nan 0.000 0.452 276 R N 0.486 121.020 120.500 0.058 0.000 2.148 276 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 276 R C 2.212 178.582 176.300 0.116 0.000 1.088 276 R CA 0.552 56.695 56.100 0.071 0.000 0.985 276 R CB -0.404 29.929 30.300 0.055 0.000 0.880 276 R HN 0.237 nan 8.270 nan 0.000 0.451 277 I N 1.409 122.050 120.570 0.118 0.000 2.179 277 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 277 I C 1.972 178.234 176.117 0.243 0.000 1.088 277 I CA 1.404 62.799 61.300 0.158 0.000 1.357 277 I CB -0.846 37.174 38.000 0.034 0.000 1.051 277 I HN 0.129 nan 8.210 nan 0.000 0.409 278 K N 0.598 121.093 120.400 0.159 0.000 2.026 278 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 278 K C 2.000 178.686 176.600 0.144 0.000 1.048 278 K CA 1.430 57.807 56.287 0.151 0.000 0.929 278 K CB -0.306 32.252 32.500 0.096 0.000 0.713 278 K HN 0.319 nan 8.250 nan 0.000 0.439 279 E N 1.353 121.623 120.200 0.117 0.000 2.147 279 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 279 E C 1.678 178.337 176.600 0.099 0.000 1.005 279 E CA 1.226 57.682 56.400 0.094 0.000 0.810 279 E CB 0.002 29.746 29.700 0.073 0.000 0.736 279 E HN 0.260 nan 8.360 nan 0.000 0.460 280 N N 0.202 118.987 118.700 0.140 0.000 2.060 280 N HA -0.200 4.540 4.740 -0.000 0.000 0.195 280 N C 1.696 177.201 175.510 -0.008 0.000 1.028 280 N CA 1.622 54.733 53.050 0.101 0.000 0.861 280 N CB -0.305 38.347 38.487 0.276 0.000 1.029 280 N HN 0.317 nan 8.380 nan 0.000 0.428 281 M N 1.295 120.918 119.600 0.039 0.000 2.435 281 M HA -0.106 4.374 4.480 -0.000 0.000 0.262 281 M C 1.756 178.137 176.300 0.135 0.000 1.065 281 M CA 0.982 56.341 55.300 0.098 0.000 1.076 281 M CB -0.964 31.704 32.600 0.113 0.000 1.403 281 M HN 0.227 nan 8.290 nan 0.000 0.454 282 Q N -0.726 119.129 119.800 0.091 0.000 2.291 282 Q HA -0.089 4.251 4.340 -0.000 0.000 0.205 282 Q C 2.122 178.210 176.000 0.147 0.000 0.970 282 Q CA 0.784 56.671 55.803 0.140 0.000 0.876 282 Q CB -0.104 28.713 28.738 0.132 0.000 0.935 282 Q HN 0.370 nan 8.270 nan 0.000 0.455 283 V N 0.118 119.992 119.914 -0.066 0.000 2.660 283 V HA -0.232 3.888 4.120 -0.000 0.000 0.257 283 V C 1.118 176.895 176.094 -0.528 0.000 1.088 283 V CA 1.596 63.710 62.300 -0.311 0.000 1.106 283 V CB -0.340 31.149 31.823 -0.557 0.000 0.686 283 V HN 0.303 nan 8.190 nan 0.000 0.481 284 F N 0.163 120.039 119.950 -0.123 0.000 2.789 284 F HA 0.214 4.741 4.527 0.000 0.000 0.300 284 F C 2.051 177.832 175.800 -0.032 0.000 1.132 284 F CA 0.349 58.269 58.000 -0.135 0.000 1.404 284 F CB -0.122 38.830 39.000 -0.079 0.000 1.114 284 F HN 0.279 nan 8.300 nan 0.000 0.584 285 E N 0.029 120.354 120.200 0.209 0.000 2.479 285 E HA 0.098 4.448 4.350 -0.000 0.000 0.193 285 E C -0.311 176.486 176.600 0.330 0.000 1.049 285 E CA 0.117 56.668 56.400 0.251 0.000 0.870 285 E CB 0.106 29.955 29.700 0.248 0.000 0.944 285 E HN 0.389 nan 8.360 nan 0.000 0.492 286 F N -1.376 118.607 119.950 0.055 0.000 2.779 286 F HA 0.519 5.046 4.527 -0.000 0.000 0.316 286 F C -1.750 174.066 175.800 0.027 0.000 1.164 286 F CA -1.306 56.730 58.000 0.060 0.000 0.924 286 F CB 1.136 40.183 39.000 0.078 0.000 1.348 286 F HN -0.381 nan 8.300 nan 0.000 0.467 287 Q N 1.373 121.212 119.800 0.065 0.000 2.345 287 Q HA 0.629 4.969 4.340 -0.000 0.000 0.275 287 Q C -1.663 174.382 176.000 0.074 0.000 1.063 287 Q CA -0.966 54.788 55.803 -0.081 0.000 0.819 287 Q CB 3.408 32.151 28.738 0.008 0.000 1.356 287 Q HN 0.685 nan 8.270 nan 0.000 0.418 288 L N 1.631 122.807 121.223 -0.079 0.000 2.312 288 L HA 0.377 4.717 4.340 -0.000 0.000 0.281 288 L C 0.540 177.471 176.870 0.102 0.000 1.070 288 L CA -0.480 54.320 54.840 -0.067 0.000 0.805 288 L CB 1.271 43.248 42.059 -0.136 0.000 1.174 288 L HN 0.710 nan 8.230 nan 0.000 0.434 289 S N 0.424 116.267 115.700 0.238 0.000 2.584 289 S HA 0.023 4.493 4.470 -0.000 0.000 0.270 289 S C 1.240 175.906 174.600 0.111 0.000 1.346 289 S CA -0.179 58.126 58.200 0.175 0.000 1.018 289 S CB 1.258 64.575 63.200 0.194 0.000 0.899 289 S HN 0.755 nan 8.310 nan 0.000 0.542 290 S N 0.932 116.679 115.700 0.079 0.000 2.383 290 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 290 S C 1.355 175.994 174.600 0.064 0.000 1.026 290 S CA 1.134 59.369 58.200 0.058 0.000 0.981 290 S CB -0.801 62.424 63.200 0.041 0.000 0.818 290 S HN 0.785 nan 8.310 nan 0.000 0.472 291 E N 1.900 122.142 120.200 0.070 0.000 2.077 291 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 291 E C 1.699 178.344 176.600 0.075 0.000 0.989 291 E CA 1.434 57.872 56.400 0.064 0.000 0.800 291 E CB -0.372 29.363 29.700 0.059 0.000 0.746 291 E HN 0.532 nan 8.360 nan 0.000 0.452 292 D N -0.521 119.942 120.400 0.105 0.000 2.183 292 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 292 D C 1.709 178.058 176.300 0.082 0.000 0.969 292 D CA 0.647 54.712 54.000 0.108 0.000 0.842 292 D CB -0.034 40.877 40.800 0.183 0.000 0.957 292 D HN 0.125 nan 8.370 nan 0.000 0.484 293 M N 0.701 120.360 119.600 0.099 0.000 2.117 293 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 293 M C 1.849 178.228 176.300 0.132 0.000 1.065 293 M CA 1.108 56.497 55.300 0.147 0.000 1.114 293 M CB -0.538 32.132 32.600 0.117 0.000 1.361 293 M HN -0.069 nan 8.290 nan 0.000 0.408 294 K N -0.003 120.446 120.400 0.082 0.000 2.057 294 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 294 K C 2.178 178.803 176.600 0.040 0.000 1.049 294 K CA 1.005 57.328 56.287 0.060 0.000 0.931 294 K CB -1.148 31.378 32.500 0.043 0.000 0.714 294 K HN 0.233 nan 8.250 nan 0.000 0.440 295 V N 2.206 122.139 119.914 0.031 0.000 2.287 295 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 295 V C 2.490 178.563 176.094 -0.035 0.000 1.053 295 V CA 1.596 63.901 62.300 0.008 0.000 1.027 295 V CB -0.520 31.314 31.823 0.018 0.000 0.646 295 V HN 0.197 nan 8.190 nan 0.000 0.447 296 L N -0.362 120.810 121.223 -0.086 0.000 2.083 296 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 296 L C 2.378 179.104 176.870 -0.240 0.000 1.083 296 L CA 1.495 56.163 54.840 -0.286 0.000 0.752 296 L CB -0.852 40.839 42.059 -0.615 0.000 0.899 296 L HN 0.344 nan 8.230 nan 0.000 0.433 297 D N 0.443 120.828 120.400 -0.026 0.000 2.182 297 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 297 D C 2.051 178.364 176.300 0.022 0.000 0.986 297 D CA 1.559 55.604 54.000 0.075 0.000 0.847 297 D CB -0.216 40.648 40.800 0.106 0.000 0.942 297 D HN 0.400 nan 8.370 nan 0.000 0.467 298 G N 0.098 108.899 108.800 0.002 0.000 2.776 298 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.209 298 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.209 298 G C 1.544 176.453 174.900 0.015 0.000 1.145 298 G CA -0.116 44.988 45.100 0.007 0.000 0.791 298 G HN 0.264 nan 8.290 nan 0.000 0.530 299 L N -0.118 121.115 121.223 0.017 0.000 2.554 299 L HA 0.118 4.458 4.340 -0.000 0.000 0.226 299 L C 1.079 178.044 176.870 0.158 0.000 1.137 299 L CA -0.443 54.456 54.840 0.097 0.000 0.863 299 L CB -0.309 41.810 42.059 0.099 0.000 0.985 299 L HN 0.112 nan 8.230 nan 0.000 0.451 300 N N 1.816 120.566 118.700 0.083 0.000 2.411 300 N HA -0.083 4.657 4.740 -0.000 0.000 0.261 300 N C 0.821 176.340 175.510 0.016 0.000 1.248 300 N CA 0.349 53.440 53.050 0.068 0.000 0.885 300 N CB 0.403 38.903 38.487 0.021 0.000 1.062 300 N HN 0.195 nan 8.380 nan 0.000 0.471 301 R N 1.858 122.354 120.500 -0.007 0.000 2.592 301 R HA 0.219 4.559 4.340 -0.000 0.000 0.439 301 R C -0.471 175.782 176.300 -0.077 0.000 0.995 301 R CA -0.594 55.459 56.100 -0.079 0.000 1.141 301 R CB -0.517 29.669 30.300 -0.191 0.000 1.495 301 R HN 0.399 nan 8.270 nan 0.000 0.579 302 N N 1.419 120.083 118.700 -0.059 0.000 2.714 302 N HA -0.198 4.542 4.740 -0.000 0.000 0.252 302 N C -0.709 174.740 175.510 -0.101 0.000 1.014 302 N CA 1.237 54.242 53.050 -0.075 0.000 0.735 302 N CB -0.710 37.746 38.487 -0.051 0.000 0.924 302 N HN 0.453 nan 8.380 nan 0.000 0.540 303 M N 0.792 120.320 119.600 -0.120 0.000 2.206 303 M HA 0.154 4.634 4.480 -0.000 0.000 0.353 303 M C 0.249 176.358 176.300 -0.317 0.000 1.242 303 M CA -0.158 55.002 55.300 -0.234 0.000 1.179 303 M CB 0.336 32.747 32.600 -0.316 0.000 1.374 303 M HN 0.097 nan 8.290 nan 0.000 0.427 304 R N 3.207 123.560 120.500 -0.245 0.000 2.210 304 R HA 0.150 4.490 4.340 -0.000 0.000 0.338 304 R C -0.625 175.584 176.300 -0.151 0.000 1.062 304 R CA 0.021 55.999 56.100 -0.203 0.000 0.902 304 R CB 0.319 30.477 30.300 -0.237 0.000 1.050 304 R HN 0.741 nan 8.270 nan 0.000 0.461 305 Y N 3.829 124.158 120.300 0.047 0.000 2.519 305 Y HA 0.117 4.667 4.550 0.000 0.000 0.287 305 Y C 0.680 176.588 175.900 0.013 0.000 1.128 305 Y CA 0.350 58.450 58.100 -0.001 0.000 1.282 305 Y CB 0.502 38.940 38.460 -0.037 0.000 1.027 305 Y HN 0.419 nan 8.280 nan 0.000 0.551 306 I N 2.903 123.582 120.570 0.181 0.000 2.778 306 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 306 I C -1.789 174.434 176.117 0.177 0.000 1.236 306 I CA -1.220 60.215 61.300 0.225 0.000 1.089 306 I CB 1.158 39.382 38.000 0.373 0.000 1.601 306 I HN -0.096 nan 8.210 nan 0.000 0.573 307 P HA 0.010 nan 4.420 nan 0.000 0.241 307 P C 0.784 178.534 177.300 0.750 0.000 1.191 307 P CA 0.495 63.808 63.100 0.355 0.000 0.771 307 P CB 0.500 32.428 31.700 0.379 0.000 0.929 308 A N 0.021 123.196 122.820 0.593 0.000 2.610 308 A HA -0.140 4.180 4.320 -0.000 0.000 0.299 308 A C 1.687 179.657 177.584 0.643 0.000 1.487 308 A CA 0.689 53.103 52.037 0.628 0.000 0.743 308 A CB -2.196 17.152 19.000 0.580 0.000 1.070 308 A HN 0.415 nan 8.150 nan 0.000 0.439 309 A N -0.227 122.850 122.820 0.428 0.000 1.940 309 A HA -0.157 4.163 4.320 -0.000 0.000 0.221 309 A C 1.919 179.583 177.584 0.133 0.000 1.190 309 A CA 2.203 54.385 52.037 0.243 0.000 0.647 309 A CB -0.401 18.701 19.000 0.170 0.000 0.821 309 A HN 1.828 nan 8.150 nan 0.000 0.457 310 I N -1.797 118.867 120.570 0.158 0.000 2.399 310 I HA -0.204 3.966 4.170 -0.000 0.000 0.254 310 I C 1.623 177.720 176.117 -0.034 0.000 1.146 310 I CA 1.322 62.637 61.300 0.025 0.000 1.412 310 I CB -0.301 37.682 38.000 -0.029 0.000 1.076 310 I HN 0.320 nan 8.210 nan 0.000 0.432 311 F N -0.108 119.909 119.950 0.112 0.000 2.776 311 F HA 0.102 4.629 4.527 -0.000 0.000 0.300 311 F C 2.166 177.797 175.800 -0.282 0.000 1.116 311 F CA 0.263 58.305 58.000 0.071 0.000 1.375 311 F CB -0.440 38.628 39.000 0.114 0.000 1.109 311 F HN -0.092 nan 8.300 nan 0.000 0.585 312 K N 0.582 120.678 120.400 -0.506 0.000 2.304 312 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 312 K C 2.050 178.286 176.600 -0.606 0.000 1.044 312 K CA 1.380 56.924 56.287 -1.238 0.000 0.932 312 K CB -0.443 31.511 32.500 -0.910 0.000 0.735 312 K HN 0.374 nan 8.250 nan 0.000 0.468 313 G N -0.879 107.812 108.800 -0.183 0.000 3.042 313 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.212 313 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.212 313 G C 0.001 174.841 174.900 -0.100 0.000 1.166 313 G CA -0.305 44.785 45.100 -0.017 0.000 0.767 313 G HN 0.289 nan 8.290 nan 0.000 0.546 314 H N 1.298 120.070 119.070 -0.497 0.000 2.732 314 H HA 0.137 4.693 4.556 0.000 0.000 0.351 314 H C -1.430 173.684 175.328 -0.357 0.000 1.090 314 H CA -1.390 54.104 56.048 -0.924 0.000 1.431 314 H CB 1.976 31.241 29.762 -0.828 0.000 1.447 314 H HN -0.081 nan 8.280 nan 0.000 0.582 315 P HA -0.115 nan 4.420 nan 0.000 0.216 315 P C 0.559 177.911 177.300 0.087 0.000 1.150 315 P CA 1.220 64.292 63.100 -0.047 0.000 0.837 315 P CB 0.430 32.047 31.700 -0.139 0.000 0.786 316 N N -2.498 116.368 118.700 0.277 0.000 2.314 316 N HA -0.018 4.722 4.740 -0.000 0.000 0.200 316 N C -0.204 175.197 175.510 -0.182 0.000 1.135 316 N CA -0.132 52.879 53.050 -0.065 0.000 0.835 316 N CB -0.350 38.006 38.487 -0.218 0.000 0.989 316 N HN 0.201 nan 8.380 nan 0.000 0.478 317 W N 5.225 126.376 121.300 -0.248 0.000 2.613 317 W HA 0.039 4.699 4.660 -0.000 0.000 0.342 317 W C -1.246 175.063 176.519 -0.350 0.000 1.416 317 W CA -1.422 55.741 57.345 -0.304 0.000 1.335 317 W CB 0.598 29.981 29.460 -0.128 0.000 1.396 317 W HN 0.099 nan 8.180 nan 0.000 0.572 318 P HA -0.179 nan 4.420 nan 0.000 0.226 318 P C 0.700 177.519 177.300 -0.802 0.000 1.153 318 P CA 1.285 63.874 63.100 -0.852 0.000 0.777 318 P CB -0.009 31.142 31.700 -0.916 0.000 0.794 319 F N -0.930 118.418 119.950 -1.002 0.000 2.664 319 F HA 0.245 4.772 4.527 -0.000 0.000 0.301 319 F C 2.105 177.612 175.800 -0.488 0.000 1.126 319 F CA -0.405 57.073 58.000 -0.869 0.000 1.373 319 F CB -1.080 37.213 39.000 -1.177 0.000 1.042 319 F HN -0.154 nan 8.300 nan 0.000 0.535 320 L N -0.868 120.296 121.223 -0.098 0.000 2.130 320 L HA 0.021 4.361 4.340 -0.000 0.000 0.200 320 L C 0.738 177.645 176.870 0.062 0.000 1.075 320 L CA 0.567 55.494 54.840 0.144 0.000 0.768 320 L CB -0.052 42.129 42.059 0.203 0.000 0.933 320 L HN -0.081 nan 8.230 nan 0.000 0.451 321 D N -0.078 120.313 120.400 -0.015 0.000 2.362 321 D HA -0.129 4.511 4.640 -0.000 0.000 0.238 321 D C 0.872 177.187 176.300 0.025 0.000 1.212 321 D CA 0.258 54.242 54.000 -0.027 0.000 0.902 321 D CB 0.645 41.375 40.800 -0.117 0.000 1.180 321 D HN 0.155 nan 8.370 nan 0.000 0.445 322 E N -0.055 120.178 120.200 0.056 0.000 2.085 322 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 322 E C -0.196 176.554 176.600 0.250 0.000 0.994 322 E CA 1.334 57.825 56.400 0.152 0.000 0.801 322 E CB 0.165 30.000 29.700 0.225 0.000 0.743 322 E HN 0.566 nan 8.360 nan 0.000 0.453 323 Y N 0.000 120.320 120.300 0.033 0.000 2.660 323 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 323 Y CA 0.000 58.117 58.100 0.029 0.000 1.940 323 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758