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 3oos_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXWTTNIIKT PRGKFEYFLK GEGPPLCVTH LYSEYNDNGN TFANPFTDHY DATA SEQUENCE SVYLVNLKGC GNSDSAKNDS EYSXTETIKD LEAIREALYI NKWGFAGHSA DATA SEQUENCE GGXLALVYAT EAQESLTKII VGGAAASKEY ASHKDSIYCS KNVKFNRIVS DATA SEQUENCE IXNALNDDST VQEERKALSR EWALXSFYSE EKLEEALKLP NSGKTVGNRL DATA SEQUENCE NYFRQVEYKD YDVRQKLKFV KIPSFIYCGK HDVQCPYIFS CEIANLIPNA DATA SEQUENCE TLTKFEESNH NPFVEEIDKF NQFVNDTL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.497 177.584 -0.146 0.000 1.274 0 A CA 0.000 51.957 52.037 -0.134 0.000 0.836 0 A CB 0.000 18.944 19.000 -0.094 0.000 0.831 3 T N 2.202 116.931 114.554 0.292 0.000 2.817 3 T HA 0.396 4.747 4.350 0.002 0.000 0.293 3 T C 0.165 175.001 174.700 0.227 0.000 0.964 3 T CA -0.094 62.121 62.100 0.193 0.000 1.085 3 T CB 0.794 69.708 68.868 0.076 0.000 0.921 3 T HN 0.234 nan 8.240 nan 0.000 0.502 4 T N 5.912 120.565 114.554 0.164 0.000 2.794 4 T HA 0.301 4.652 4.350 0.002 0.000 0.296 4 T C 0.228 174.787 174.700 -0.235 0.000 0.949 4 T CA -0.606 61.476 62.100 -0.031 0.000 1.101 4 T CB 0.155 69.088 68.868 0.107 0.000 0.905 4 T HN 0.478 nan 8.240 nan 0.000 0.516 5 N N 2.324 120.700 118.700 -0.539 0.000 2.229 5 N HA 0.589 5.331 4.740 0.002 0.000 0.298 5 N C -1.111 174.124 175.510 -0.458 0.000 1.114 5 N CA -0.673 52.043 53.050 -0.556 0.000 0.776 5 N CB 2.777 40.627 38.487 -1.063 0.000 1.501 5 N HN 0.576 nan 8.380 nan 0.000 0.474 6 I N -0.134 120.321 120.570 -0.191 0.000 2.447 6 I HA 0.568 4.740 4.170 0.002 0.000 0.287 6 I C -1.304 174.865 176.117 0.086 0.000 1.023 6 I CA -0.557 60.719 61.300 -0.039 0.000 1.083 6 I CB 1.397 39.382 38.000 -0.026 0.000 1.245 6 I HN 0.518 nan 8.210 nan 0.000 0.434 7 I N 6.330 127.034 120.570 0.223 0.000 2.441 7 I HA 0.476 4.647 4.170 0.002 0.000 0.295 7 I C -0.716 175.534 176.117 0.222 0.000 0.994 7 I CA -0.791 60.670 61.300 0.269 0.000 1.144 7 I CB 1.171 39.421 38.000 0.416 0.000 1.314 7 I HN 0.767 nan 8.210 nan 0.000 0.445 8 K N 5.942 126.437 120.400 0.158 0.000 2.211 8 K HA 0.473 4.794 4.320 0.002 0.000 0.275 8 K C -0.659 176.020 176.600 0.132 0.000 1.024 8 K CA -0.328 56.033 56.287 0.122 0.000 0.887 8 K CB 1.054 33.601 32.500 0.077 0.000 1.084 8 K HN 0.745 nan 8.250 nan 0.000 0.463 9 T N 0.713 115.358 114.554 0.152 0.000 2.907 9 T HA 0.410 4.761 4.350 0.002 0.000 0.290 9 T C -2.151 172.606 174.700 0.094 0.000 1.066 9 T CA -1.849 60.327 62.100 0.128 0.000 1.012 9 T CB 1.515 70.491 68.868 0.179 0.000 1.184 9 T HN 0.310 nan 8.240 nan 0.000 0.522 10 P HA 0.085 nan 4.420 nan 0.000 0.223 10 P C 0.937 178.269 177.300 0.053 0.000 1.144 10 P CA 0.724 63.847 63.100 0.039 0.000 0.783 10 P CB 0.099 31.807 31.700 0.014 0.000 0.771 11 R N -1.164 119.401 120.500 0.107 0.000 2.393 11 R HA 0.429 4.770 4.340 0.002 0.000 0.244 11 R C 0.733 177.134 176.300 0.168 0.000 0.920 11 R CA 0.310 56.495 56.100 0.141 0.000 1.076 11 R CB 0.336 30.734 30.300 0.164 0.000 1.119 11 R HN 0.172 nan 8.270 nan 0.000 0.524 12 G N 1.007 109.867 108.800 0.100 0.000 2.353 12 G HA2 -0.137 3.824 3.960 0.002 0.000 0.615 12 G HA3 -0.137 3.824 3.960 0.002 0.000 0.615 12 G C -1.459 173.349 174.900 -0.153 0.000 1.280 12 G CA -1.047 43.989 45.100 -0.106 0.000 1.000 12 G HN 0.029 nan 8.290 nan 0.000 0.516 13 K N -0.310 119.897 120.400 -0.321 0.000 2.183 13 K HA 0.651 4.972 4.320 0.002 0.000 0.274 13 K C -1.113 175.224 176.600 -0.439 0.000 1.009 13 K CA -0.216 55.953 56.287 -0.196 0.000 0.888 13 K CB 1.036 33.478 32.500 -0.097 0.000 1.078 13 K HN 0.289 nan 8.250 nan 0.000 0.459 14 F N 0.916 120.924 119.950 0.096 0.000 2.540 14 F HA 0.236 4.765 4.527 0.002 0.000 0.317 14 F C 0.332 176.213 175.800 0.135 0.000 1.104 14 F CA -0.909 57.167 58.000 0.127 0.000 0.913 14 F CB 1.855 40.953 39.000 0.163 0.000 1.170 14 F HN 0.440 nan 8.300 nan 0.000 0.450 15 E N 3.025 123.370 120.200 0.243 0.000 2.249 15 E HA 0.408 4.759 4.350 0.002 0.000 0.280 15 E C -1.645 175.002 176.600 0.078 0.000 1.016 15 E CA -0.437 55.984 56.400 0.035 0.000 0.830 15 E CB 1.117 30.791 29.700 -0.042 0.000 1.081 15 E HN 0.586 nan 8.360 nan 0.000 0.395 16 Y N 1.502 121.658 120.300 -0.241 0.000 2.625 16 Y HA 0.602 5.153 4.550 0.002 0.000 0.338 16 Y C -1.876 173.729 175.900 -0.490 0.000 1.123 16 Y CA -1.462 56.512 58.100 -0.210 0.000 1.046 16 Y CB 0.902 39.440 38.460 0.130 0.000 1.299 16 Y HN 0.258 nan 8.280 nan 0.000 0.464 17 F N 2.464 122.585 119.950 0.284 0.000 2.495 17 F HA 0.636 5.165 4.527 0.002 0.000 0.327 17 F C -0.843 175.244 175.800 0.478 0.000 1.103 17 F CA -0.897 57.255 58.000 0.253 0.000 0.949 17 F CB 2.021 41.109 39.000 0.146 0.000 1.142 17 F HN 0.520 nan 8.300 nan 0.000 0.457 18 L N 4.071 125.577 121.223 0.471 0.000 2.322 18 L HA 0.658 5.000 4.340 0.002 0.000 0.281 18 L C -0.950 175.897 176.870 -0.038 0.000 1.014 18 L CA -0.460 54.483 54.840 0.172 0.000 0.815 18 L CB 1.387 43.447 42.059 0.001 0.000 1.247 18 L HN 0.691 nan 8.230 nan 0.000 0.421 19 K N 3.764 123.924 120.400 -0.401 0.000 2.543 19 K HA 0.718 5.040 4.320 0.002 0.000 0.255 19 K C -0.917 175.395 176.600 -0.479 0.000 0.934 19 K CA -0.080 55.779 56.287 -0.713 0.000 0.810 19 K CB 1.635 33.096 32.500 -1.733 0.000 1.315 19 K HN 1.050 nan 8.250 nan 0.000 0.433 20 G N 2.382 110.986 108.800 -0.327 0.000 2.587 20 G HA2 -0.084 3.877 3.960 0.002 0.000 0.686 20 G HA3 -0.084 3.877 3.960 0.002 0.000 0.686 20 G C -1.514 173.316 174.900 -0.117 0.000 1.236 20 G CA -0.909 44.068 45.100 -0.204 0.000 0.820 20 G HN 0.537 nan 8.290 nan 0.000 0.645 21 E N -0.370 119.779 120.200 -0.085 0.000 2.207 21 E HA 0.734 5.086 4.350 0.002 0.000 0.270 21 E C 0.559 177.144 176.600 -0.026 0.000 0.927 21 E CA -0.011 56.363 56.400 -0.044 0.000 0.799 21 E CB 2.036 31.704 29.700 -0.052 0.000 1.172 21 E HN 2.015 nan 8.360 nan 0.000 0.404 22 G N 1.867 110.670 108.800 0.006 0.000 2.316 22 G HA2 -0.077 3.884 3.960 0.002 0.000 0.349 22 G HA3 -0.077 3.884 3.960 0.002 0.000 0.349 22 G C -2.993 171.948 174.900 0.067 0.000 1.274 22 G CA -1.264 43.831 45.100 -0.008 0.000 1.018 22 G HN 0.356 nan 8.290 nan 0.000 0.486 23 P HA 0.265 nan 4.420 nan 0.000 0.267 23 P C -2.320 175.189 177.300 0.347 0.000 1.200 23 P CA -0.650 62.557 63.100 0.178 0.000 0.772 23 P CB 0.249 32.041 31.700 0.153 0.000 0.855 24 P HA 0.161 nan 4.420 nan 0.000 0.276 24 P C -1.061 176.444 177.300 0.342 0.000 1.230 24 P CA 0.114 63.486 63.100 0.454 0.000 0.776 24 P CB 0.538 32.519 31.700 0.468 0.000 0.888 25 L N 4.837 126.188 121.223 0.213 0.000 2.439 25 L HA 0.406 4.747 4.340 0.002 0.000 0.270 25 L C -1.005 175.664 176.870 -0.336 0.000 0.972 25 L CA -0.740 53.976 54.840 -0.206 0.000 0.836 25 L CB 1.434 43.193 42.059 -0.499 0.000 1.255 25 L HN 0.436 nan 8.230 nan 0.000 0.404 26 C N 5.439 124.257 119.300 -0.803 0.000 2.435 26 C HA 0.801 5.263 4.460 0.002 0.000 0.375 26 C C -0.182 174.327 174.990 -0.801 0.000 1.281 26 C CA -0.245 58.229 59.018 -0.906 0.000 1.963 26 C CB 0.014 26.841 27.740 -1.520 0.000 2.490 26 C HN 0.642 nan 8.230 nan 0.000 0.557 27 V N 6.405 125.993 119.914 -0.543 0.000 2.588 27 V HA 0.780 4.902 4.120 0.002 0.000 0.304 27 V C 0.200 176.139 176.094 -0.259 0.000 1.042 27 V CA -0.089 61.883 62.300 -0.546 0.000 0.877 27 V CB 1.883 33.463 31.823 -0.406 0.000 0.996 27 V HN 1.055 nan 8.190 nan 0.000 0.425 28 T N 2.188 116.659 114.554 -0.139 0.000 2.665 28 T HA 0.498 4.850 4.350 0.002 0.000 0.303 28 T C -1.906 172.975 174.700 0.302 0.000 1.334 28 T CA -0.371 61.856 62.100 0.212 0.000 1.011 28 T CB 1.799 70.848 68.868 0.301 0.000 1.573 28 T HN 0.836 nan 8.240 nan 0.000 0.492 29 H N 1.071 120.272 119.070 0.217 0.000 2.894 29 H HA 0.483 5.040 4.556 0.002 0.000 0.368 29 H C 0.032 175.305 175.328 -0.091 0.000 1.181 29 H CA -0.624 55.428 56.048 0.008 0.000 1.146 29 H CB 2.067 31.797 29.762 -0.054 0.000 1.839 29 H HN 0.467 nan 8.280 nan 0.000 0.557 30 L N 2.971 123.667 121.223 -0.878 0.000 2.217 30 L HA -0.082 4.259 4.340 0.002 0.000 0.211 30 L C 0.070 176.815 176.870 -0.208 0.000 1.107 30 L CA 1.436 55.956 54.840 -0.532 0.000 0.783 30 L CB -0.449 41.187 42.059 -0.706 0.000 0.919 30 L HN 0.633 nan 8.230 nan 0.000 0.442 31 Y N -3.182 117.137 120.300 0.032 0.000 2.810 31 Y HA 0.695 5.246 4.550 0.002 0.000 0.272 31 Y C -0.357 175.589 175.900 0.077 0.000 0.938 31 Y CA -1.141 56.992 58.100 0.056 0.000 1.129 31 Y CB -0.775 37.679 38.460 -0.010 0.000 1.192 31 Y HN -0.154 nan 8.280 nan 0.000 0.630 32 S N 1.305 117.056 115.700 0.085 0.000 2.549 32 S HA 0.590 5.062 4.470 0.002 0.000 0.280 32 S C -0.976 173.412 174.600 -0.354 0.000 1.109 32 S CA -1.029 57.056 58.200 -0.191 0.000 0.905 32 S CB 2.225 65.161 63.200 -0.440 0.000 1.081 32 S HN 0.521 nan 8.310 nan 0.000 0.477 33 E N 1.108 121.081 120.200 -0.378 0.000 2.199 33 E HA 0.613 4.964 4.350 0.002 0.000 0.269 33 E C -1.616 174.749 176.600 -0.392 0.000 0.899 33 E CA -0.708 55.511 56.400 -0.300 0.000 0.772 33 E CB 1.111 30.770 29.700 -0.068 0.000 1.155 33 E HN 0.535 nan 8.360 nan 0.000 0.408 34 Y N 1.478 121.810 120.300 0.053 0.000 2.567 34 Y HA 0.385 4.937 4.550 0.002 0.000 0.333 34 Y C 0.271 176.077 175.900 -0.156 0.000 1.106 34 Y CA -0.718 57.326 58.100 -0.094 0.000 1.157 34 Y CB 1.497 39.877 38.460 -0.133 0.000 1.277 34 Y HN 0.792 nan 8.280 nan 0.000 0.490 35 N N -1.537 116.966 118.700 -0.328 0.000 3.167 35 N HA 0.202 4.943 4.740 0.002 0.000 0.323 35 N C -0.414 174.406 175.510 -1.151 0.000 1.478 35 N CA -0.730 51.994 53.050 -0.543 0.000 0.753 35 N CB 0.179 38.569 38.487 -0.163 0.000 1.721 35 N HN 0.487 nan 8.380 nan 0.000 0.618 36 D N -1.435 118.564 120.400 -0.669 0.000 2.378 36 D HA -0.056 4.585 4.640 0.002 0.000 0.227 36 D C -0.026 176.132 176.300 -0.237 0.000 1.012 36 D CA 0.458 54.204 54.000 -0.423 0.000 0.905 36 D CB -0.888 39.959 40.800 0.077 0.000 0.895 36 D HN 0.612 nan 8.370 nan 0.000 0.532 37 N N 0.170 118.700 118.700 -0.283 0.000 2.453 37 N HA 0.150 4.892 4.740 0.002 0.000 0.183 37 N C 1.280 176.592 175.510 -0.329 0.000 1.041 37 N CA 0.727 53.673 53.050 -0.172 0.000 0.900 37 N CB 0.148 38.559 38.487 -0.126 0.000 0.961 37 N HN 0.399 nan 8.380 nan 0.000 0.443 38 G N 0.869 109.172 108.800 -0.828 0.000 2.525 38 G HA2 -0.313 3.649 3.960 0.002 0.000 0.248 38 G HA3 -0.313 3.649 3.960 0.002 0.000 0.248 38 G C -0.744 173.731 174.900 -0.708 0.000 1.238 38 G CA -0.135 44.088 45.100 -1.463 0.000 0.926 38 G HN 0.418 nan 8.290 nan 0.000 0.574 39 N N -0.844 117.541 118.700 -0.525 0.000 2.446 39 N HA 0.356 5.098 4.740 0.002 0.000 0.272 39 N C 1.252 176.707 175.510 -0.092 0.000 1.127 39 N CA 0.625 53.533 53.050 -0.238 0.000 0.896 39 N CB 1.222 39.520 38.487 -0.314 0.000 1.658 39 N HN 1.091 nan 8.380 nan 0.000 0.483 40 T N 0.063 114.607 114.554 -0.016 0.000 2.995 40 T HA -0.051 4.300 4.350 0.002 0.000 0.269 40 T C 1.575 176.199 174.700 -0.127 0.000 1.091 40 T CA 0.628 62.753 62.100 0.042 0.000 1.128 40 T CB -0.346 68.637 68.868 0.192 0.000 0.891 40 T HN 0.468 nan 8.240 nan 0.000 0.492 41 F N 2.575 122.138 119.950 -0.644 0.000 2.187 41 F HA 0.411 4.939 4.527 0.002 0.000 0.295 41 F C 2.491 178.181 175.800 -0.184 0.000 1.091 41 F CA 0.450 57.838 58.000 -1.021 0.000 1.308 41 F CB -0.785 37.455 39.000 -1.268 0.000 1.030 41 F HN 0.219 nan 8.300 nan 0.000 0.487 42 A N 0.366 123.007 122.820 -0.298 0.000 1.930 42 A HA -0.187 4.135 4.320 0.002 0.000 0.217 42 A C 2.225 179.919 177.584 0.182 0.000 1.175 42 A CA 1.598 53.553 52.037 -0.138 0.000 0.627 42 A CB -1.284 17.625 19.000 -0.151 0.000 0.815 42 A HN 0.605 nan 8.150 nan 0.000 0.443 43 N N -0.112 118.699 118.700 0.186 0.000 2.104 43 N HA -0.128 4.613 4.740 0.002 0.000 0.190 43 N C -1.003 174.571 175.510 0.107 0.000 1.024 43 N CA 1.506 54.711 53.050 0.258 0.000 0.853 43 N CB -0.506 38.120 38.487 0.232 0.000 1.008 43 N HN 0.244 nan 8.380 nan 0.000 0.424 44 P HA -0.086 nan 4.420 nan 0.000 0.219 44 P C 0.654 177.892 177.300 -0.103 0.000 1.146 44 P CA 1.022 64.099 63.100 -0.038 0.000 0.808 44 P CB -0.149 31.558 31.700 0.012 0.000 0.779 45 F N -0.300 119.680 119.950 0.049 0.000 2.365 45 F HA -0.120 4.408 4.527 0.002 0.000 0.300 45 F C 2.255 178.117 175.800 0.104 0.000 1.090 45 F CA 1.639 59.686 58.000 0.078 0.000 1.408 45 F CB -1.779 37.159 39.000 -0.105 0.000 1.060 45 F HN -0.003 nan 8.300 nan 0.000 0.534 46 T N -3.420 111.213 114.554 0.131 0.000 3.051 46 T HA -0.140 4.211 4.350 0.002 0.000 0.269 46 T C 1.384 176.021 174.700 -0.105 0.000 1.127 46 T CA 1.206 63.285 62.100 -0.035 0.000 1.107 46 T CB -0.379 68.350 68.868 -0.233 0.000 0.898 46 T HN 0.095 nan 8.240 nan 0.000 0.517 47 D N 0.857 121.174 120.400 -0.137 0.000 2.264 47 D HA -0.039 4.602 4.640 0.002 0.000 0.208 47 D C 1.489 177.420 176.300 -0.615 0.000 0.966 47 D CA 0.979 54.757 54.000 -0.370 0.000 0.864 47 D CB -0.043 40.499 40.800 -0.430 0.000 0.933 47 D HN 0.627 nan 8.370 nan 0.000 0.499 48 H N -2.718 116.322 119.070 -0.049 0.000 3.771 48 H HA 0.143 4.701 4.556 0.002 0.000 0.260 48 H C -0.302 174.826 175.328 -0.334 0.000 1.158 48 H CA -0.033 55.894 56.048 -0.201 0.000 1.170 48 H CB 0.895 30.484 29.762 -0.288 0.000 1.539 48 H HN 0.082 nan 8.280 nan 0.000 0.634 49 Y N 1.239 121.583 120.300 0.074 0.000 2.570 49 Y HA 0.288 4.839 4.550 0.002 0.000 0.345 49 Y C 0.285 176.187 175.900 0.004 0.000 1.014 49 Y CA -1.180 56.955 58.100 0.058 0.000 1.063 49 Y CB 1.589 40.096 38.460 0.078 0.000 1.272 49 Y HN -0.145 nan 8.280 nan 0.000 0.477 50 S N 0.992 116.815 115.700 0.204 0.000 2.411 50 S HA 0.464 4.935 4.470 0.002 0.000 0.304 50 S C -0.695 173.943 174.600 0.064 0.000 1.098 50 S CA -0.724 57.519 58.200 0.072 0.000 1.068 50 S CB -0.313 62.951 63.200 0.107 0.000 1.032 50 S HN 0.362 nan 8.310 nan 0.000 0.511 51 V N 4.526 124.414 119.914 -0.043 0.000 2.406 51 V HA 0.241 4.363 4.120 0.002 0.000 0.272 51 V C -0.832 175.266 176.094 0.007 0.000 1.043 51 V CA -0.621 61.697 62.300 0.029 0.000 0.915 51 V CB -0.258 31.633 31.823 0.113 0.000 0.988 51 V HN 0.822 nan 8.190 nan 0.000 0.466 52 Y N 5.083 125.445 120.300 0.102 0.000 2.504 52 Y HA 0.456 5.008 4.550 0.002 0.000 0.339 52 Y C -0.016 175.930 175.900 0.078 0.000 0.974 52 Y CA -0.696 57.496 58.100 0.154 0.000 1.232 52 Y CB 1.238 39.713 38.460 0.025 0.000 1.108 52 Y HN 0.521 nan 8.280 nan 0.000 0.509 53 L N 5.350 126.755 121.223 0.303 0.000 2.282 53 L HA 0.463 4.805 4.340 0.002 0.000 0.287 53 L C -0.793 176.220 176.870 0.238 0.000 1.075 53 L CA -0.306 54.565 54.840 0.052 0.000 0.839 53 L CB 0.076 41.965 42.059 -0.283 0.000 1.219 53 L HN 0.312 nan 8.230 nan 0.000 0.434 54 V N 5.117 125.160 119.914 0.215 0.000 2.439 54 V HA 0.301 4.423 4.120 0.002 0.000 0.282 54 V C 0.360 176.719 176.094 0.441 0.000 1.039 54 V CA -0.631 61.869 62.300 0.334 0.000 0.913 54 V CB 1.348 33.308 31.823 0.228 0.000 0.983 54 V HN 0.728 nan 8.190 nan 0.000 0.460 55 N N 4.304 123.274 118.700 0.449 0.000 2.408 55 N HA 0.427 5.168 4.740 0.002 0.000 0.257 55 N C -0.344 175.406 175.510 0.400 0.000 1.064 55 N CA -0.488 52.809 53.050 0.413 0.000 0.952 55 N CB 0.793 39.495 38.487 0.359 0.000 1.093 55 N HN 0.552 nan 8.380 nan 0.000 0.490 56 L N 1.521 122.948 121.223 0.340 0.000 2.470 56 L HA 0.184 4.525 4.340 0.002 0.000 0.243 56 L C 0.901 177.998 176.870 0.378 0.000 1.227 56 L CA -0.571 54.486 54.840 0.363 0.000 0.824 56 L CB 0.198 42.409 42.059 0.254 0.000 1.175 56 L HN 0.398 nan 8.230 nan 0.000 0.503 57 K N 0.622 121.265 120.400 0.406 0.000 2.511 57 K HA 0.125 4.447 4.320 0.002 0.000 0.280 57 K C 0.679 177.436 176.600 0.260 0.000 1.008 57 K CA 1.209 57.640 56.287 0.240 0.000 1.050 57 K CB -0.139 32.462 32.500 0.169 0.000 0.889 57 K HN 0.709 nan 8.250 nan 0.000 0.484 58 G N 2.381 111.292 108.800 0.186 0.000 2.159 58 G HA2 -0.262 3.700 3.960 0.002 0.000 0.256 58 G HA3 -0.262 3.700 3.960 0.002 0.000 0.256 58 G C -0.124 174.858 174.900 0.136 0.000 0.977 58 G CA 0.128 45.352 45.100 0.207 0.000 0.652 58 G HN 0.656 nan 8.290 nan 0.000 0.531 59 C N 0.337 119.719 119.300 0.137 0.000 2.379 59 C HA 0.849 5.310 4.460 0.002 0.000 0.323 59 C C 1.662 176.725 174.990 0.122 0.000 1.262 59 C CA 0.205 59.293 59.018 0.115 0.000 1.581 59 C CB 0.632 28.454 27.740 0.138 0.000 2.221 59 C HN 1.984 nan 8.230 nan 0.000 0.497 60 G N 3.780 112.640 108.800 0.100 0.000 2.651 60 G HA2 -0.287 3.675 3.960 0.002 0.000 0.315 60 G HA3 -0.287 3.675 3.960 0.002 0.000 0.315 60 G C 0.581 175.536 174.900 0.092 0.000 1.258 60 G CA 0.733 45.904 45.100 0.119 0.000 1.002 60 G HN 0.735 nan 8.290 nan 0.000 0.551 61 N N 1.457 120.214 118.700 0.095 0.000 2.268 61 N HA 0.205 4.946 4.740 0.002 0.000 0.204 61 N C 0.656 176.180 175.510 0.023 0.000 1.124 61 N CA 0.682 53.762 53.050 0.050 0.000 0.838 61 N CB 0.382 38.894 38.487 0.042 0.000 0.994 61 N HN 0.425 nan 8.380 nan 0.000 0.489 62 S N 0.972 116.698 115.700 0.044 0.000 2.589 62 S HA 0.062 4.534 4.470 0.002 0.000 0.265 62 S C 0.213 174.756 174.600 -0.095 0.000 1.342 62 S CA -0.379 57.804 58.200 -0.028 0.000 1.005 62 S CB 0.793 64.037 63.200 0.072 0.000 0.909 62 S HN 0.154 nan 8.310 nan 0.000 0.555 63 D N 1.880 122.137 120.400 -0.238 0.000 2.449 63 D HA 0.141 4.783 4.640 0.002 0.000 0.236 63 D C 0.512 176.745 176.300 -0.112 0.000 1.149 63 D CA 0.291 54.175 54.000 -0.192 0.000 0.878 63 D CB 0.396 41.025 40.800 -0.285 0.000 1.198 63 D HN 0.505 nan 8.370 nan 0.000 0.446 64 S N -0.049 115.614 115.700 -0.063 0.000 2.652 64 S HA 0.633 5.105 4.470 0.002 0.000 0.270 64 S C -0.079 174.484 174.600 -0.063 0.000 1.243 64 S CA -1.014 57.177 58.200 -0.016 0.000 0.999 64 S CB 1.422 64.626 63.200 0.007 0.000 0.973 64 S HN 0.498 nan 8.310 nan 0.000 0.544 65 A N 0.782 123.555 122.820 -0.077 0.000 2.363 65 A HA 0.436 4.758 4.320 0.002 0.000 0.270 65 A C 0.815 178.309 177.584 -0.151 0.000 1.121 65 A CA -0.717 51.184 52.037 -0.227 0.000 0.800 65 A CB 0.246 18.866 19.000 -0.634 0.000 1.052 65 A HN 0.946 nan 8.150 nan 0.000 0.493 66 K N 0.597 120.910 120.400 -0.146 0.000 2.356 66 K HA 0.070 4.392 4.320 0.002 0.000 0.195 66 K C 0.294 176.839 176.600 -0.092 0.000 1.037 66 K CA 0.282 56.514 56.287 -0.092 0.000 1.014 66 K CB 0.247 32.705 32.500 -0.071 0.000 0.815 66 K HN 0.734 nan 8.250 nan 0.000 0.507 67 N N 0.162 118.772 118.700 -0.149 0.000 2.277 67 N HA 0.031 4.772 4.740 0.002 0.000 0.286 67 N C -0.733 174.644 175.510 -0.223 0.000 1.140 67 N CA -0.158 52.818 53.050 -0.123 0.000 0.799 67 N CB 2.007 40.443 38.487 -0.084 0.000 1.596 67 N HN -0.231 nan 8.380 nan 0.000 0.473 68 D N 0.774 121.116 120.400 -0.096 0.000 2.182 68 D HA -0.075 4.566 4.640 0.002 0.000 0.201 68 D C 1.359 177.517 176.300 -0.236 0.000 0.986 68 D CA 1.349 55.320 54.000 -0.048 0.000 0.847 68 D CB 0.083 41.034 40.800 0.252 0.000 0.942 68 D HN 0.447 nan 8.370 nan 0.000 0.467 69 S N 0.418 116.046 115.700 -0.120 0.000 2.440 69 S HA -0.158 4.313 4.470 0.002 0.000 0.238 69 S C 1.589 176.036 174.600 -0.255 0.000 1.010 69 S CA 0.694 58.826 58.200 -0.114 0.000 0.972 69 S CB -0.189 63.003 63.200 -0.013 0.000 0.774 69 S HN 0.415 nan 8.310 nan 0.000 0.501 70 E N -0.228 119.760 120.200 -0.353 0.000 2.333 70 E HA -0.132 4.220 4.350 0.002 0.000 0.198 70 E C 0.879 177.268 176.600 -0.352 0.000 1.007 70 E CA 0.797 56.993 56.400 -0.339 0.000 0.845 70 E CB -0.122 29.352 29.700 -0.376 0.000 0.766 70 E HN 0.623 nan 8.360 nan 0.000 0.507 71 Y N 0.717 120.782 120.300 -0.392 0.000 2.544 71 Y HA 0.002 4.553 4.550 0.002 0.000 0.286 71 Y C 1.678 177.342 175.900 -0.392 0.000 1.141 71 Y CA -0.035 57.807 58.100 -0.430 0.000 1.299 71 Y CB -0.393 37.706 38.460 -0.601 0.000 1.030 71 Y HN -0.078 nan 8.280 nan 0.000 0.543 75 E N 1.885 122.067 120.200 -0.030 0.000 2.152 75 E HA 0.002 4.353 4.350 0.002 0.000 0.192 75 E C 2.061 178.628 176.600 -0.055 0.000 0.983 75 E CA 1.649 58.023 56.400 -0.043 0.000 0.818 75 E CB -0.553 29.119 29.700 -0.047 0.000 0.758 75 E HN 0.658 nan 8.360 nan 0.000 0.467 76 T N 2.124 116.645 114.554 -0.054 0.000 2.684 76 T HA -0.129 4.223 4.350 0.002 0.000 0.267 76 T C 1.901 176.490 174.700 -0.185 0.000 1.036 76 T CA 0.881 62.938 62.100 -0.071 0.000 1.148 76 T CB -0.073 68.768 68.868 -0.045 0.000 0.863 76 T HN 0.049 nan 8.240 nan 0.000 0.436 77 I N 1.440 121.850 120.570 -0.265 0.000 2.226 77 I HA -0.112 4.059 4.170 0.002 0.000 0.245 77 I C 2.267 178.173 176.117 -0.351 0.000 1.100 77 I CA 1.380 62.391 61.300 -0.482 0.000 1.374 77 I CB -1.025 36.678 38.000 -0.496 0.000 1.057 77 I HN 0.294 nan 8.210 nan 0.000 0.413 78 K N 0.484 120.764 120.400 -0.199 0.000 2.063 78 K HA -0.200 4.122 4.320 0.002 0.000 0.208 78 K C 1.735 178.259 176.600 -0.128 0.000 1.048 78 K CA 1.551 57.758 56.287 -0.132 0.000 0.928 78 K CB -0.126 32.328 32.500 -0.077 0.000 0.713 78 K HN 0.279 nan 8.250 nan 0.000 0.442 79 D N 0.971 121.291 120.400 -0.132 0.000 2.097 79 D HA -0.134 4.507 4.640 0.002 0.000 0.195 79 D C 1.919 178.022 176.300 -0.327 0.000 0.989 79 D CA 1.015 54.892 54.000 -0.205 0.000 0.827 79 D CB -0.214 40.485 40.800 -0.169 0.000 0.966 79 D HN 0.107 nan 8.370 nan 0.000 0.456 80 L N 0.861 121.943 121.223 -0.235 0.000 2.083 80 L HA -0.137 4.205 4.340 0.002 0.000 0.209 80 L C 2.380 179.280 176.870 0.049 0.000 1.083 80 L CA 0.951 55.761 54.840 -0.051 0.000 0.752 80 L CB -0.290 41.778 42.059 0.014 0.000 0.899 80 L HN -0.029 nan 8.230 nan 0.000 0.433 81 E N 0.268 120.428 120.200 -0.065 0.000 2.110 81 E HA -0.188 4.163 4.350 0.002 0.000 0.193 81 E C 2.298 178.811 176.600 -0.145 0.000 0.988 81 E CA 1.349 57.713 56.400 -0.060 0.000 0.804 81 E CB -0.107 29.551 29.700 -0.070 0.000 0.745 81 E HN 0.472 nan 8.360 nan 0.000 0.458 82 A N 1.083 123.818 122.820 -0.141 0.000 1.930 82 A HA -0.131 4.190 4.320 0.002 0.000 0.217 82 A C 2.295 179.779 177.584 -0.165 0.000 1.175 82 A CA 0.945 52.903 52.037 -0.131 0.000 0.627 82 A CB -0.555 18.408 19.000 -0.062 0.000 0.815 82 A HN 0.154 nan 8.150 nan 0.000 0.443 83 I N -1.066 119.383 120.570 -0.202 0.000 2.179 83 I HA -0.249 3.923 4.170 0.002 0.000 0.242 83 I C 2.700 178.601 176.117 -0.361 0.000 1.088 83 I CA 1.615 62.791 61.300 -0.207 0.000 1.357 83 I CB -0.356 37.541 38.000 -0.172 0.000 1.051 83 I HN 0.369 nan 8.210 nan 0.000 0.409 84 R N 1.209 121.380 120.500 -0.547 0.000 2.096 84 R HA -0.228 4.113 4.340 0.002 0.000 0.240 84 R C 2.149 178.078 176.300 -0.619 0.000 1.139 84 R CA 1.964 57.465 56.100 -0.999 0.000 0.952 84 R CB -0.196 29.383 30.300 -1.201 0.000 0.854 84 R HN 0.418 nan 8.270 nan 0.000 0.436 85 E N -0.362 119.576 120.200 -0.438 0.000 2.077 85 E HA -0.171 4.181 4.350 0.002 0.000 0.193 85 E C 1.875 178.198 176.600 -0.461 0.000 0.989 85 E CA 1.113 57.265 56.400 -0.414 0.000 0.800 85 E CB -0.094 29.417 29.700 -0.315 0.000 0.746 85 E HN 0.484 nan 8.360 nan 0.000 0.452 86 A N 0.881 123.522 122.820 -0.299 0.000 2.067 86 A HA -0.081 4.240 4.320 0.002 0.000 0.219 86 A C 2.005 179.556 177.584 -0.055 0.000 1.158 86 A CA 0.762 52.703 52.037 -0.161 0.000 0.661 86 A CB -0.301 18.672 19.000 -0.045 0.000 0.801 86 A HN 0.130 nan 8.150 nan 0.000 0.452 87 L N -2.653 118.478 121.223 -0.153 0.000 2.591 87 L HA 0.112 4.454 4.340 0.002 0.000 0.228 87 L C -0.050 176.845 176.870 0.042 0.000 1.133 87 L CA -0.152 54.650 54.840 -0.063 0.000 0.880 87 L CB -0.332 41.568 42.059 -0.265 0.000 1.033 87 L HN 0.477 nan 8.230 nan 0.000 0.450 88 Y N -0.518 119.692 120.300 -0.149 0.000 3.305 88 Y HA -0.251 4.300 4.550 0.002 0.000 0.212 88 Y C 0.310 176.124 175.900 -0.143 0.000 1.248 88 Y CA 0.055 58.083 58.100 -0.120 0.000 1.359 88 Y CB -1.850 36.573 38.460 -0.062 0.000 1.407 88 Y HN 0.143 nan 8.280 nan 0.000 0.572 89 I N 0.653 121.109 120.570 -0.190 0.000 2.336 89 I HA 0.084 4.256 4.170 0.002 0.000 0.292 89 I C 1.420 177.386 176.117 -0.252 0.000 0.991 89 I CA -0.200 60.966 61.300 -0.224 0.000 1.227 89 I CB 1.309 39.071 38.000 -0.397 0.000 1.366 89 I HN 0.369 nan 8.210 nan 0.000 0.466 90 N N 5.812 124.432 118.700 -0.134 0.000 2.135 90 N HA 0.002 4.744 4.740 0.002 0.000 0.186 90 N C 0.072 175.510 175.510 -0.121 0.000 1.027 90 N CA 1.104 54.087 53.050 -0.110 0.000 0.849 90 N CB 0.494 38.956 38.487 -0.042 0.000 1.002 90 N HN 0.536 nan 8.380 nan 0.000 0.425 91 K N -0.255 120.100 120.400 -0.075 0.000 2.502 91 K HA 0.259 4.581 4.320 0.002 0.000 0.257 91 K C -1.527 175.139 176.600 0.110 0.000 0.938 91 K CA -0.847 55.436 56.287 -0.007 0.000 0.819 91 K CB 1.993 34.520 32.500 0.045 0.000 1.333 91 K HN 0.131 nan 8.250 nan 0.000 0.434 92 W N 0.051 121.326 121.300 -0.043 0.000 3.047 92 W HA 0.678 5.340 4.660 0.003 0.000 0.341 92 W C -0.628 175.859 176.519 -0.054 0.000 1.225 92 W CA -1.712 55.614 57.345 -0.031 0.000 1.150 92 W CB -0.328 29.100 29.460 -0.054 0.000 1.470 92 W HN 0.602 nan 8.180 nan 0.000 0.578 93 G N 0.457 109.307 108.800 0.084 0.000 2.476 93 G HA2 0.552 4.513 3.960 0.002 0.000 0.286 93 G HA3 0.552 4.513 3.960 0.002 0.000 0.286 93 G C -2.193 172.508 174.900 -0.332 0.000 1.177 93 G CA -0.583 44.453 45.100 -0.107 0.000 0.870 93 G HN 0.567 nan 8.290 nan 0.000 0.528 94 F N 0.917 120.628 119.950 -0.399 0.000 2.529 94 F HA 0.660 5.188 4.527 0.002 0.000 0.320 94 F C -0.087 175.568 175.800 -0.243 0.000 1.118 94 F CA -0.843 56.913 58.000 -0.408 0.000 0.915 94 F CB 2.040 40.807 39.000 -0.389 0.000 1.161 94 F HN 0.674 nan 8.300 nan 0.000 0.445 95 A N 3.889 126.165 122.820 -0.906 0.000 2.343 95 A HA 0.879 5.200 4.320 0.002 0.000 0.316 95 A C -0.704 176.670 177.584 -0.350 0.000 1.104 95 A CA -0.221 51.538 52.037 -0.464 0.000 0.768 95 A CB 1.100 19.639 19.000 -0.769 0.000 1.213 95 A HN 1.186 nan 8.150 nan 0.000 0.456 96 G N 0.212 109.095 108.800 0.138 0.000 2.696 96 G HA2 0.550 4.512 3.960 0.002 0.000 0.295 96 G HA3 0.550 4.512 3.960 0.002 0.000 0.295 96 G C -1.738 173.085 174.900 -0.128 0.000 1.398 96 G CA -0.496 44.647 45.100 0.073 0.000 0.920 96 G HN 0.990 nan 8.290 nan 0.000 0.492 97 H N 0.608 119.334 119.070 -0.574 0.000 2.529 97 H HA 0.677 5.234 4.556 0.002 0.000 0.348 97 H C 0.829 176.008 175.328 -0.248 0.000 1.079 97 H CA 1.040 56.752 56.048 -0.560 0.000 1.198 97 H CB 1.849 31.028 29.762 -0.972 0.000 1.521 97 H HN 0.954 nan 8.280 nan 0.000 0.514 98 S N 2.648 117.914 115.700 -0.724 0.000 4.140 98 S HA -0.382 4.089 4.470 0.002 0.000 0.618 98 S C 1.879 176.284 174.600 -0.326 0.000 1.896 98 S CA 2.218 60.166 58.200 -0.420 0.000 4.240 98 S CB -1.735 61.398 63.200 -0.111 0.000 0.208 98 S HN 1.243 nan 8.310 nan 0.000 0.487 99 A N 1.122 123.737 122.820 -0.341 0.000 1.978 99 A HA 0.155 4.476 4.320 0.002 0.000 0.220 99 A C 2.510 179.718 177.584 -0.626 0.000 1.170 99 A CA 2.466 54.123 52.037 -0.634 0.000 0.636 99 A CB -1.566 16.832 19.000 -1.003 0.000 0.810 99 A HN 1.645 nan 8.150 nan 0.000 0.448 100 G N -0.322 108.140 108.800 -0.562 0.000 2.432 100 G HA2 0.215 4.176 3.960 0.002 0.000 0.219 100 G HA3 0.215 4.176 3.960 0.002 0.000 0.219 100 G C 0.975 175.853 174.900 -0.038 0.000 1.135 100 G CA 0.870 45.823 45.100 -0.245 0.000 0.767 100 G HN 0.809 nan 8.290 nan 0.000 0.550 104 A N 0.695 123.535 122.820 0.034 0.000 1.908 104 A HA -0.121 4.200 4.320 0.002 0.000 0.218 104 A C 1.991 179.619 177.584 0.073 0.000 1.181 104 A CA 2.352 54.442 52.037 0.089 0.000 0.627 104 A CB -0.810 18.427 19.000 0.394 0.000 0.818 104 A HN 0.460 nan 8.150 nan 0.000 0.445 105 L N -0.618 120.665 121.223 0.099 0.000 2.046 105 L HA -0.151 4.191 4.340 0.002 0.000 0.208 105 L C 2.481 179.419 176.870 0.113 0.000 1.077 105 L CA 1.037 55.948 54.840 0.118 0.000 0.747 105 L CB -0.577 41.577 42.059 0.157 0.000 0.896 105 L HN 0.250 nan 8.230 nan 0.000 0.432 106 V N -1.354 118.622 119.914 0.104 0.000 2.427 106 V HA -0.296 3.825 4.120 0.002 0.000 0.248 106 V C 2.265 178.392 176.094 0.055 0.000 1.051 106 V CA 1.434 63.784 62.300 0.083 0.000 1.048 106 V CB -0.689 31.178 31.823 0.073 0.000 0.666 106 V HN 0.327 nan 8.190 nan 0.000 0.456 107 Y N 1.474 121.685 120.300 -0.149 0.000 2.128 107 Y HA -0.280 4.272 4.550 0.002 0.000 0.284 107 Y C 2.471 178.331 175.900 -0.067 0.000 1.154 107 Y CA 1.246 59.237 58.100 -0.180 0.000 1.149 107 Y CB -0.887 37.329 38.460 -0.407 0.000 0.976 107 Y HN 0.188 nan 8.280 nan 0.000 0.505 108 A N -0.867 122.052 122.820 0.166 0.000 1.902 108 A HA -0.202 4.119 4.320 0.002 0.000 0.217 108 A C 2.331 179.980 177.584 0.109 0.000 1.181 108 A CA 2.626 54.729 52.037 0.109 0.000 0.623 108 A CB -1.377 17.671 19.000 0.079 0.000 0.818 108 A HN 0.555 nan 8.150 nan 0.000 0.443 109 T N -2.761 111.854 114.554 0.102 0.000 2.904 109 T HA -0.039 4.312 4.350 0.002 0.000 0.267 109 T C 1.496 176.240 174.700 0.072 0.000 1.059 109 T CA 1.346 63.499 62.100 0.088 0.000 1.137 109 T CB -0.137 68.781 68.868 0.083 0.000 0.879 109 T HN 0.463 nan 8.240 nan 0.000 0.467 110 E N 1.622 121.866 120.200 0.073 0.000 2.190 110 E HA 0.310 4.662 4.350 0.002 0.000 0.191 110 E C 1.250 177.889 176.600 0.066 0.000 0.978 110 E CA 0.828 57.256 56.400 0.047 0.000 0.839 110 E CB 0.324 30.027 29.700 0.005 0.000 0.787 110 E HN 0.643 nan 8.360 nan 0.000 0.473 111 A N 1.534 124.434 122.820 0.134 0.000 3.165 111 A HA 0.080 4.401 4.320 0.002 0.000 0.212 111 A C 1.127 178.816 177.584 0.174 0.000 0.935 111 A CA -0.329 51.807 52.037 0.164 0.000 1.100 111 A CB -0.249 18.881 19.000 0.216 0.000 1.260 111 A HN 0.102 nan 8.150 nan 0.000 0.532 112 Q N -0.161 119.707 119.800 0.114 0.000 2.234 112 Q HA -0.217 4.124 4.340 0.002 0.000 0.206 112 Q C 0.811 176.845 176.000 0.056 0.000 0.980 112 Q CA 2.033 57.880 55.803 0.074 0.000 0.869 112 Q CB -0.386 28.391 28.738 0.065 0.000 0.912 112 Q HN 0.536 nan 8.270 nan 0.000 0.436 113 E N 1.111 121.347 120.200 0.059 0.000 2.265 113 E HA -0.071 4.280 4.350 0.002 0.000 0.196 113 E C 1.446 178.070 176.600 0.040 0.000 0.996 113 E CA 1.309 57.734 56.400 0.043 0.000 0.832 113 E CB 0.083 29.803 29.700 0.033 0.000 0.756 113 E HN 0.328 nan 8.360 nan 0.000 0.491 114 S N -0.214 115.521 115.700 0.059 0.000 2.593 114 S HA 0.162 4.633 4.470 0.002 0.000 0.217 114 S C 0.346 174.984 174.600 0.063 0.000 0.966 114 S CA 0.063 58.296 58.200 0.054 0.000 0.914 114 S CB 0.175 63.440 63.200 0.109 0.000 0.776 114 S HN 0.095 nan 8.310 nan 0.000 0.523 115 L N 1.586 122.829 121.223 0.033 0.000 2.322 115 L HA 0.335 4.676 4.340 0.002 0.000 0.281 115 L C 1.558 178.461 176.870 0.056 0.000 1.014 115 L CA -0.510 54.340 54.840 0.017 0.000 0.815 115 L CB 1.599 43.598 42.059 -0.100 0.000 1.247 115 L HN 0.115 nan 8.230 nan 0.000 0.421 116 T N -1.068 113.541 114.554 0.091 0.000 2.985 116 T HA 0.038 4.389 4.350 0.002 0.000 0.266 116 T C 0.396 175.166 174.700 0.117 0.000 1.076 116 T CA 0.482 62.646 62.100 0.107 0.000 1.135 116 T CB 0.000 68.953 68.868 0.141 0.000 0.890 116 T HN 0.700 nan 8.240 nan 0.000 0.480 117 K N 0.579 121.041 120.400 0.105 0.000 2.736 117 K HA 0.497 4.819 4.320 0.002 0.000 0.290 117 K C -1.785 174.882 176.600 0.111 0.000 1.033 117 K CA -1.248 55.128 56.287 0.148 0.000 0.852 117 K CB 0.748 33.434 32.500 0.311 0.000 1.494 117 K HN 0.305 nan 8.250 nan 0.000 0.378 118 I N -1.047 119.616 120.570 0.155 0.000 2.569 118 I HA 0.618 4.789 4.170 0.002 0.000 0.296 118 I C -1.107 175.190 176.117 0.300 0.000 1.028 118 I CA -1.379 60.031 61.300 0.184 0.000 1.082 118 I CB 1.644 39.743 38.000 0.164 0.000 1.264 118 I HN 0.507 nan 8.210 nan 0.000 0.429 119 I N 5.528 126.272 120.570 0.289 0.000 2.406 119 I HA 0.457 4.629 4.170 0.002 0.000 0.290 119 I C -0.648 175.728 176.117 0.431 0.000 0.999 119 I CA -0.544 61.032 61.300 0.460 0.000 1.124 119 I CB 2.006 40.265 38.000 0.432 0.000 1.289 119 I HN 0.354 nan 8.210 nan 0.000 0.441 120 V N 5.509 125.667 119.914 0.406 0.000 2.419 120 V HA 0.700 4.821 4.120 0.002 0.000 0.287 120 V C 0.266 176.285 176.094 -0.127 0.000 1.017 120 V CA -0.600 61.800 62.300 0.166 0.000 0.844 120 V CB 1.414 33.309 31.823 0.120 0.000 1.011 120 V HN 0.832 nan 8.190 nan 0.000 0.429 121 G N 2.000 110.583 108.800 -0.362 0.000 2.415 121 G HA2 0.556 4.517 3.960 0.002 0.000 0.327 121 G HA3 0.556 4.517 3.960 0.002 0.000 0.327 121 G C 0.763 175.256 174.900 -0.680 0.000 1.182 121 G CA -0.117 44.353 45.100 -1.050 0.000 0.924 121 G HN 1.559 nan 8.290 nan 0.000 0.470 122 G N -0.373 108.104 108.800 -0.537 0.000 2.390 122 G HA2 0.178 4.139 3.960 0.002 0.000 0.299 122 G HA3 0.178 4.139 3.960 0.002 0.000 0.299 122 G C 0.614 175.328 174.900 -0.311 0.000 1.002 122 G CA 0.933 45.813 45.100 -0.366 0.000 0.979 122 G HN 1.607 nan 8.290 nan 0.000 0.513 123 A N -0.934 121.745 122.820 -0.235 0.000 2.637 123 A HA 1.146 5.467 4.320 0.002 0.000 0.258 123 A C 0.341 177.872 177.584 -0.089 0.000 1.250 123 A CA 0.165 52.087 52.037 -0.193 0.000 0.931 123 A CB 1.506 20.416 19.000 -0.150 0.000 1.488 123 A HN 2.209 nan 8.150 nan 0.000 0.464 124 A N -2.693 120.108 122.820 -0.032 0.000 2.594 124 A HA 0.677 4.998 4.320 0.002 0.000 0.295 124 A C 0.162 177.895 177.584 0.248 0.000 1.071 124 A CA 0.175 52.283 52.037 0.118 0.000 0.685 124 A CB 0.764 19.757 19.000 -0.012 0.000 1.285 124 A HN 2.096 nan 8.150 nan 0.000 0.405 125 A N 0.296 123.241 122.820 0.209 0.000 2.218 125 A HA 0.525 4.846 4.320 0.002 0.000 0.209 125 A C 0.997 178.474 177.584 -0.178 0.000 1.168 125 A CA 1.368 53.451 52.037 0.076 0.000 0.804 125 A CB -0.513 18.518 19.000 0.052 0.000 0.834 125 A HN 2.220 nan 8.150 nan 0.000 0.482 126 S N -1.465 114.220 115.700 -0.024 0.000 2.643 126 S HA 0.343 4.814 4.470 0.002 0.000 0.270 126 S C 0.343 175.085 174.600 0.236 0.000 1.166 126 S CA -0.055 58.032 58.200 -0.189 0.000 0.815 126 S CB 0.726 63.864 63.200 -0.103 0.000 1.139 126 S HN 0.304 nan 8.310 nan 0.000 0.472 127 K N 0.078 120.530 120.400 0.086 0.000 2.515 127 K HA 0.050 4.372 4.320 0.002 0.000 0.196 127 K C 1.310 177.825 176.600 -0.141 0.000 1.038 127 K CA 1.180 57.421 56.287 -0.078 0.000 0.967 127 K CB -0.227 31.822 32.500 -0.751 0.000 0.780 127 K HN 0.675 nan 8.250 nan 0.000 0.483 128 E N 1.164 121.367 120.200 0.006 0.000 2.267 128 E HA -0.226 4.125 4.350 0.002 0.000 0.197 128 E C 1.521 178.097 176.600 -0.039 0.000 0.998 128 E CA 1.082 57.524 56.400 0.070 0.000 0.830 128 E CB -0.197 29.663 29.700 0.266 0.000 0.751 128 E HN 0.710 nan 8.360 nan 0.000 0.491 129 Y N -1.297 118.750 120.300 -0.423 0.000 2.207 129 Y HA -0.096 4.455 4.550 0.002 0.000 0.287 129 Y C 1.977 177.828 175.900 -0.081 0.000 1.156 129 Y CA 0.981 58.571 58.100 -0.850 0.000 1.182 129 Y CB -0.754 37.220 38.460 -0.809 0.000 0.979 129 Y HN -0.005 nan 8.280 nan 0.000 0.521 130 A N 0.461 122.907 122.820 -0.622 0.000 2.235 130 A HA 0.042 4.363 4.320 0.002 0.000 0.208 130 A C 1.965 179.558 177.584 0.015 0.000 1.172 130 A CA 0.858 52.759 52.037 -0.225 0.000 0.786 130 A CB -0.862 17.905 19.000 -0.388 0.000 0.804 130 A HN 0.595 nan 8.150 nan 0.000 0.479 131 S N -1.499 114.227 115.700 0.043 0.000 2.554 131 S HA 0.143 4.614 4.470 0.002 0.000 0.226 131 S C 0.358 175.050 174.600 0.153 0.000 0.980 131 S CA -0.452 57.797 58.200 0.081 0.000 0.939 131 S CB -0.394 62.844 63.200 0.064 0.000 0.832 131 S HN 0.573 nan 8.310 nan 0.000 0.486 132 H N 2.806 121.972 119.070 0.161 0.000 2.527 132 H HA 0.289 4.846 4.556 0.002 0.000 0.321 132 H C 1.120 176.547 175.328 0.165 0.000 1.087 132 H CA 0.129 56.320 56.048 0.237 0.000 1.337 132 H CB 1.548 31.599 29.762 0.482 0.000 1.440 132 H HN 0.407 nan 8.280 nan 0.000 0.490 133 K N 2.798 123.131 120.400 -0.111 0.000 2.281 133 K HA -0.131 4.191 4.320 0.002 0.000 0.203 133 K C 0.204 176.895 176.600 0.152 0.000 1.046 133 K CA 1.777 58.061 56.287 -0.006 0.000 0.938 133 K CB 0.288 32.733 32.500 -0.092 0.000 0.737 133 K HN 0.347 nan 8.250 nan 0.000 0.458 134 D N 0.775 121.418 120.400 0.406 0.000 2.340 134 D HA 0.009 4.650 4.640 0.002 0.000 0.220 134 D C -0.121 176.343 176.300 0.274 0.000 1.039 134 D CA 0.358 54.570 54.000 0.354 0.000 0.866 134 D CB 0.469 41.519 40.800 0.416 0.000 0.913 134 D HN 0.195 nan 8.370 nan 0.000 0.523 135 S N 0.353 116.231 115.700 0.297 0.000 2.525 135 S HA 0.231 4.702 4.470 0.002 0.000 0.278 135 S C 1.566 176.218 174.600 0.087 0.000 1.234 135 S CA -0.787 57.532 58.200 0.199 0.000 1.058 135 S CB 0.639 64.025 63.200 0.310 0.000 0.983 135 S HN 0.198 nan 8.310 nan 0.000 0.495 136 I N 2.288 122.793 120.570 -0.108 0.000 2.700 136 I HA -0.064 4.107 4.170 0.002 0.000 0.261 136 I C 0.696 176.780 176.117 -0.055 0.000 1.219 136 I CA 1.305 62.499 61.300 -0.176 0.000 1.463 136 I CB -0.509 37.244 38.000 -0.411 0.000 1.092 136 I HN 0.618 nan 8.210 nan 0.000 0.452 137 Y N 1.209 121.648 120.300 0.232 0.000 2.546 137 Y HA 0.204 4.756 4.550 0.002 0.000 0.287 137 Y C 1.509 177.605 175.900 0.326 0.000 1.158 137 Y CA -0.760 57.500 58.100 0.266 0.000 1.307 137 Y CB -0.748 37.807 38.460 0.159 0.000 1.036 137 Y HN 0.316 nan 8.280 nan 0.000 0.532 138 C N 1.313 120.805 119.300 0.319 0.000 2.330 138 C HA 0.322 4.783 4.460 0.002 0.000 0.344 138 C C 2.023 176.870 174.990 -0.237 0.000 1.273 138 C CA -0.014 59.041 59.018 0.062 0.000 1.879 138 C CB -0.124 27.661 27.740 0.076 0.000 2.376 138 C HN 0.595 nan 8.230 nan 0.000 0.534 139 S N 3.642 118.883 115.700 -0.765 0.000 2.469 139 S HA -0.133 4.339 4.470 0.002 0.000 0.238 139 S C 1.379 175.722 174.600 -0.427 0.000 0.998 139 S CA 1.080 58.564 58.200 -1.194 0.000 0.957 139 S CB -0.330 62.254 63.200 -1.027 0.000 0.764 139 S HN 0.908 nan 8.310 nan 0.000 0.514 140 K N 1.318 121.583 120.400 -0.226 0.000 2.366 140 K HA 0.117 4.438 4.320 0.002 0.000 0.198 140 K C 0.820 177.399 176.600 -0.034 0.000 1.044 140 K CA 0.170 56.396 56.287 -0.102 0.000 0.973 140 K CB -0.139 32.316 32.500 -0.075 0.000 0.767 140 K HN 0.402 nan 8.250 nan 0.000 0.475 141 N N 0.874 119.575 118.700 0.001 0.000 2.514 141 N HA -0.021 4.721 4.740 0.002 0.000 0.277 141 N C 0.988 176.550 175.510 0.086 0.000 1.126 141 N CA -0.028 53.059 53.050 0.061 0.000 0.978 141 N CB 1.480 40.025 38.487 0.096 0.000 1.106 141 N HN -0.248 nan 8.380 nan 0.000 0.461 142 V N 4.265 124.215 119.914 0.060 0.000 2.594 142 V HA -0.184 3.937 4.120 0.002 0.000 0.253 142 V C 1.920 178.053 176.094 0.065 0.000 1.069 142 V CA 1.681 64.014 62.300 0.055 0.000 1.082 142 V CB -0.300 31.541 31.823 0.031 0.000 0.680 142 V HN 0.683 nan 8.190 nan 0.000 0.469 143 K N -1.079 119.354 120.400 0.055 0.000 2.426 143 K HA 0.038 4.360 4.320 0.002 0.000 0.193 143 K C 1.808 178.437 176.600 0.050 0.000 1.028 143 K CA 0.391 56.689 56.287 0.018 0.000 1.047 143 K CB -0.133 32.336 32.500 -0.051 0.000 0.821 143 K HN 0.431 nan 8.250 nan 0.000 0.513 144 F N 3.082 123.017 119.950 -0.024 0.000 2.063 144 F HA -0.344 4.184 4.527 0.003 0.000 0.298 144 F C 1.687 177.497 175.800 0.017 0.000 1.109 144 F CA 1.766 59.765 58.000 -0.002 0.000 1.212 144 F CB -0.184 38.824 39.000 0.013 0.000 0.973 144 F HN 0.063 nan 8.300 nan 0.000 0.480 145 N N 0.311 119.031 118.700 0.033 0.000 2.120 145 N HA -0.206 4.536 4.740 0.002 0.000 0.188 145 N C 1.989 177.430 175.510 -0.116 0.000 1.024 145 N CA 1.431 54.435 53.050 -0.076 0.000 0.852 145 N CB -0.568 37.959 38.487 0.068 0.000 1.003 145 N HN 0.205 nan 8.380 nan 0.000 0.424 146 R N 1.278 121.744 120.500 -0.057 0.000 2.081 146 R HA 0.068 4.409 4.340 0.002 0.000 0.235 146 R C 1.923 178.199 176.300 -0.041 0.000 1.131 146 R CA 0.815 56.892 56.100 -0.038 0.000 0.960 146 R CB -0.639 29.649 30.300 -0.020 0.000 0.856 146 R HN 0.129 nan 8.270 nan 0.000 0.436 147 I N 0.135 120.661 120.570 -0.073 0.000 2.315 147 I HA -0.184 3.988 4.170 0.002 0.000 0.248 147 I C 2.181 178.292 176.117 -0.010 0.000 1.117 147 I CA 0.913 62.213 61.300 -0.001 0.000 1.404 147 I CB -0.973 36.988 38.000 -0.065 0.000 1.071 147 I HN -0.002 nan 8.210 nan 0.000 0.419 148 V N 0.573 120.357 119.914 -0.216 0.000 2.287 148 V HA -0.282 3.839 4.120 0.002 0.000 0.248 148 V C 2.629 178.663 176.094 -0.099 0.000 1.053 148 V CA 2.066 64.232 62.300 -0.223 0.000 1.027 148 V CB -0.725 30.844 31.823 -0.424 0.000 0.646 148 V HN 0.371 nan 8.190 nan 0.000 0.447 149 S N -0.693 114.959 115.700 -0.080 0.000 2.356 149 S HA -0.016 4.456 4.470 0.002 0.000 0.223 149 S C 1.040 175.636 174.600 -0.007 0.000 1.032 149 S CA 0.930 59.107 58.200 -0.038 0.000 1.005 149 S CB -0.277 62.907 63.200 -0.027 0.000 0.867 149 S HN 0.403 nan 8.310 nan 0.000 0.449 153 A N 1.393 124.187 122.820 -0.042 0.000 1.929 153 A HA 0.162 4.483 4.320 0.002 0.000 0.216 153 A C 2.046 179.599 177.584 -0.051 0.000 1.176 153 A CA 0.964 52.978 52.037 -0.037 0.000 0.628 153 A CB -0.599 18.388 19.000 -0.022 0.000 0.816 153 A HN 0.194 nan 8.150 nan 0.000 0.444 154 L N -0.349 120.831 121.223 -0.072 0.000 2.141 154 L HA -0.132 4.210 4.340 0.002 0.000 0.209 154 L C 2.263 179.071 176.870 -0.102 0.000 1.094 154 L CA 1.288 56.068 54.840 -0.099 0.000 0.763 154 L CB -0.441 41.523 42.059 -0.159 0.000 0.908 154 L HN 0.561 nan 8.230 nan 0.000 0.437 155 N N -0.534 118.106 118.700 -0.101 0.000 2.461 155 N HA -0.107 4.635 4.740 0.002 0.000 0.188 155 N C 0.073 175.541 175.510 -0.070 0.000 1.134 155 N CA -0.073 52.919 53.050 -0.096 0.000 0.878 155 N CB 0.308 38.731 38.487 -0.106 0.000 0.972 155 N HN 0.139 nan 8.380 nan 0.000 0.456 156 D N 0.675 121.041 120.400 -0.058 0.000 2.317 156 D HA 0.028 4.670 4.640 0.002 0.000 0.234 156 D C 0.305 176.582 176.300 -0.039 0.000 1.112 156 D CA -0.375 53.599 54.000 -0.043 0.000 0.840 156 D CB 1.460 42.239 40.800 -0.036 0.000 1.078 156 D HN -0.002 nan 8.370 nan 0.000 0.486 157 D N 1.665 122.044 120.400 -0.034 0.000 2.309 157 D HA -0.158 4.484 4.640 0.002 0.000 0.212 157 D C 1.508 177.794 176.300 -0.023 0.000 0.968 157 D CA 1.209 55.192 54.000 -0.029 0.000 0.882 157 D CB 0.352 41.138 40.800 -0.024 0.000 0.918 157 D HN 0.311 nan 8.370 nan 0.000 0.503 158 S N -1.804 113.883 115.700 -0.021 0.000 2.558 158 S HA 0.040 4.511 4.470 0.002 0.000 0.217 158 S C 0.856 175.446 174.600 -0.017 0.000 0.975 158 S CA -0.333 57.856 58.200 -0.017 0.000 0.912 158 S CB -0.353 62.838 63.200 -0.015 0.000 0.776 158 S HN -0.015 nan 8.310 nan 0.000 0.526 159 T N 4.386 118.928 114.554 -0.021 0.000 2.871 159 T HA 0.292 4.643 4.350 0.002 0.000 0.296 159 T C 0.527 175.216 174.700 -0.017 0.000 0.998 159 T CA 0.106 62.194 62.100 -0.020 0.000 1.162 159 T CB 0.534 69.386 68.868 -0.026 0.000 0.947 159 T HN 0.457 nan 8.240 nan 0.000 0.536 160 V N 3.044 122.950 119.914 -0.014 0.000 2.924 160 V HA 0.148 4.269 4.120 0.002 0.000 0.305 160 V C 1.494 177.581 176.094 -0.012 0.000 1.073 160 V CA -0.629 61.664 62.300 -0.011 0.000 1.098 160 V CB 0.733 32.550 31.823 -0.009 0.000 1.000 160 V HN 0.677 nan 8.190 nan 0.000 0.484 161 Q N 1.983 121.777 119.800 -0.011 0.000 2.077 161 Q HA -0.190 4.151 4.340 0.002 0.000 0.206 161 Q C 2.161 178.155 176.000 -0.009 0.000 0.989 161 Q CA 2.365 58.162 55.803 -0.011 0.000 0.853 161 Q CB -0.347 28.385 28.738 -0.009 0.000 0.907 161 Q HN 1.042 nan 8.270 nan 0.000 0.418 162 E N 0.510 120.706 120.200 -0.007 0.000 2.110 162 E HA -0.213 4.138 4.350 0.002 0.000 0.193 162 E C 1.786 178.384 176.600 -0.004 0.000 0.988 162 E CA 1.335 57.732 56.400 -0.005 0.000 0.804 162 E CB -0.233 29.464 29.700 -0.005 0.000 0.745 162 E HN 0.306 nan 8.360 nan 0.000 0.458 163 E N 1.704 121.901 120.200 -0.005 0.000 2.046 163 E HA -0.138 4.213 4.350 0.002 0.000 0.190 163 E C 2.271 178.870 176.600 -0.003 0.000 0.982 163 E CA 1.359 57.758 56.400 -0.003 0.000 0.800 163 E CB -0.193 29.504 29.700 -0.005 0.000 0.756 163 E HN 0.245 nan 8.360 nan 0.000 0.449 164 R N 0.509 121.003 120.500 -0.009 0.000 2.091 164 R HA -0.192 4.150 4.340 0.002 0.000 0.238 164 R C 2.355 178.652 176.300 -0.005 0.000 1.136 164 R CA 1.957 58.049 56.100 -0.014 0.000 0.959 164 R CB -0.219 30.068 30.300 -0.022 0.000 0.856 164 R HN 0.091 nan 8.270 nan 0.000 0.437 165 K N -0.191 120.207 120.400 -0.003 0.000 2.032 165 K HA -0.151 4.170 4.320 0.002 0.000 0.209 165 K C 1.941 178.548 176.600 0.011 0.000 1.048 165 K CA 1.582 57.869 56.287 0.001 0.000 0.927 165 K CB -0.217 32.281 32.500 -0.002 0.000 0.712 165 K HN 0.268 nan 8.250 nan 0.000 0.441 166 A N 1.326 124.152 122.820 0.011 0.000 1.877 166 A HA -0.125 4.197 4.320 0.002 0.000 0.216 166 A C 2.160 179.765 177.584 0.036 0.000 1.186 166 A CA 1.406 53.454 52.037 0.018 0.000 0.620 166 A CB -0.645 18.362 19.000 0.012 0.000 0.822 166 A HN 0.335 nan 8.150 nan 0.000 0.443 167 L N -0.398 120.847 121.223 0.038 0.000 2.046 167 L HA -0.160 4.181 4.340 0.002 0.000 0.208 167 L C 2.831 179.767 176.870 0.110 0.000 1.077 167 L CA 1.463 56.343 54.840 0.067 0.000 0.747 167 L CB -0.458 41.625 42.059 0.041 0.000 0.896 167 L HN 0.317 nan 8.230 nan 0.000 0.432 168 S N -0.478 115.264 115.700 0.069 0.000 2.382 168 S HA -0.192 4.279 4.470 0.002 0.000 0.228 168 S C 2.025 176.706 174.600 0.134 0.000 1.027 168 S CA 1.211 59.463 58.200 0.087 0.000 0.991 168 S CB -0.232 62.986 63.200 0.029 0.000 0.823 168 S HN 0.279 nan 8.310 nan 0.000 0.469 169 R N 1.901 122.451 120.500 0.083 0.000 2.066 169 R HA -0.002 4.339 4.340 0.002 0.000 0.232 169 R C 2.093 178.443 176.300 0.083 0.000 1.131 169 R CA 1.915 58.052 56.100 0.062 0.000 0.955 169 R CB -0.766 29.548 30.300 0.023 0.000 0.851 169 R HN 0.532 nan 8.270 nan 0.000 0.432 170 E N -0.762 119.494 120.200 0.093 0.000 2.085 170 E HA -0.240 4.112 4.350 0.002 0.000 0.194 170 E C 1.617 178.286 176.600 0.115 0.000 0.994 170 E CA 1.350 57.799 56.400 0.082 0.000 0.801 170 E CB -0.398 29.348 29.700 0.077 0.000 0.743 170 E HN 0.525 nan 8.360 nan 0.000 0.453 171 W N 1.051 122.359 121.300 0.012 0.000 2.355 171 W HA -0.192 4.470 4.660 0.003 0.000 0.309 171 W C 2.114 178.672 176.519 0.065 0.000 1.206 171 W CA 1.981 59.340 57.345 0.025 0.000 1.284 171 W CB -0.464 29.011 29.460 0.025 0.000 1.145 171 W HN 0.205 nan 8.180 nan 0.000 0.502 172 A N 0.857 123.875 122.820 0.330 0.000 1.902 172 A HA -0.101 4.221 4.320 0.002 0.000 0.217 172 A C 1.602 179.319 177.584 0.222 0.000 1.181 172 A CA 1.012 53.232 52.037 0.304 0.000 0.623 172 A CB -1.132 17.975 19.000 0.178 0.000 0.818 172 A HN 0.220 nan 8.150 nan 0.000 0.443 176 F N 1.171 121.128 119.950 0.011 0.000 2.507 176 F HA 0.470 4.999 4.527 0.002 0.000 0.325 176 F C 0.862 176.688 175.800 0.044 0.000 1.116 176 F CA -0.920 57.100 58.000 0.034 0.000 0.930 176 F CB 1.105 40.111 39.000 0.011 0.000 1.146 176 F HN 0.152 nan 8.300 nan 0.000 0.447 177 Y N 2.067 122.418 120.300 0.085 0.000 2.181 177 Y HA -0.071 4.480 4.550 0.002 0.000 0.288 177 Y C 1.129 177.053 175.900 0.040 0.000 1.146 177 Y CA 1.503 59.614 58.100 0.018 0.000 1.164 177 Y CB 0.092 38.554 38.460 0.004 0.000 0.982 177 Y HN 0.383 nan 8.280 nan 0.000 0.515 178 S N 0.201 115.983 115.700 0.137 0.000 2.478 178 S HA 0.225 4.697 4.470 0.002 0.000 0.312 178 S C 0.486 175.113 174.600 0.044 0.000 1.094 178 S CA -0.642 57.568 58.200 0.016 0.000 1.081 178 S CB 1.145 64.436 63.200 0.152 0.000 1.007 178 S HN 0.473 nan 8.310 nan 0.000 0.475 179 E N 2.785 122.960 120.200 -0.042 0.000 2.110 179 E HA -0.195 4.156 4.350 0.002 0.000 0.193 179 E C 1.520 178.077 176.600 -0.071 0.000 0.988 179 E CA 1.120 57.480 56.400 -0.067 0.000 0.804 179 E CB 0.016 29.673 29.700 -0.072 0.000 0.745 179 E HN 0.882 nan 8.360 nan 0.000 0.458 180 E N 1.065 121.245 120.200 -0.034 0.000 2.077 180 E HA -0.209 4.142 4.350 0.002 0.000 0.193 180 E C 1.853 178.445 176.600 -0.013 0.000 0.989 180 E CA 0.958 57.345 56.400 -0.021 0.000 0.800 180 E CB 0.240 29.941 29.700 0.003 0.000 0.746 180 E HN -0.044 nan 8.360 nan 0.000 0.452 181 K N 0.551 120.975 120.400 0.040 0.000 2.147 181 K HA -0.147 4.175 4.320 0.002 0.000 0.205 181 K C 2.195 178.779 176.600 -0.027 0.000 1.049 181 K CA 0.535 56.877 56.287 0.091 0.000 0.936 181 K CB -0.514 32.124 32.500 0.230 0.000 0.722 181 K HN 0.213 nan 8.250 nan 0.000 0.446 182 L N 2.006 123.058 121.223 -0.284 0.000 2.017 182 L HA -0.127 4.215 4.340 0.002 0.000 0.208 182 L C 2.310 178.944 176.870 -0.392 0.000 1.073 182 L CA 1.895 56.240 54.840 -0.825 0.000 0.745 182 L CB -0.611 40.892 42.059 -0.927 0.000 0.894 182 L HN 0.230 nan 8.230 nan 0.000 0.432 183 E N -0.224 119.845 120.200 -0.219 0.000 2.058 183 E HA -0.285 4.066 4.350 0.002 0.000 0.194 183 E C 1.957 178.506 176.600 -0.086 0.000 0.997 183 E CA 1.935 58.258 56.400 -0.128 0.000 0.801 183 E CB -0.098 29.552 29.700 -0.083 0.000 0.746 183 E HN 0.719 nan 8.360 nan 0.000 0.450 184 E N -0.073 120.090 120.200 -0.060 0.000 2.106 184 E HA -0.132 4.219 4.350 0.002 0.000 0.192 184 E C 2.017 178.612 176.600 -0.008 0.000 0.984 184 E CA 0.803 57.191 56.400 -0.019 0.000 0.806 184 E CB -0.104 29.600 29.700 0.007 0.000 0.750 184 E HN 0.325 nan 8.360 nan 0.000 0.458 185 A N 1.126 123.936 122.820 -0.016 0.000 1.972 185 A HA -0.131 4.190 4.320 0.002 0.000 0.219 185 A C 2.121 179.713 177.584 0.014 0.000 1.169 185 A CA 0.901 52.959 52.037 0.035 0.000 0.635 185 A CB -0.531 18.535 19.000 0.110 0.000 0.810 185 A HN 0.145 nan 8.150 nan 0.000 0.446 186 L N -0.977 120.220 121.223 -0.043 0.000 2.362 186 L HA -0.139 4.203 4.340 0.002 0.000 0.219 186 L C 2.176 179.041 176.870 -0.009 0.000 1.134 186 L CA 1.166 55.987 54.840 -0.031 0.000 0.807 186 L CB -0.247 41.774 42.059 -0.063 0.000 0.927 186 L HN 0.352 nan 8.230 nan 0.000 0.447 187 K N -0.202 120.195 120.400 -0.004 0.000 2.365 187 K HA 0.100 4.421 4.320 0.002 0.000 0.197 187 K C 0.488 177.098 176.600 0.017 0.000 1.042 187 K CA 0.185 56.474 56.287 0.004 0.000 0.987 187 K CB 0.146 32.647 32.500 0.002 0.000 0.779 187 K HN 0.214 nan 8.250 nan 0.000 0.484 188 L N 3.155 124.395 121.223 0.029 0.000 2.417 188 L HA 0.166 4.507 4.340 0.002 0.000 0.268 188 L C -1.967 174.927 176.870 0.040 0.000 1.158 188 L CA -2.178 52.688 54.840 0.043 0.000 0.819 188 L CB -0.015 42.082 42.059 0.063 0.000 1.112 188 L HN -0.050 nan 8.230 nan 0.000 0.458 189 P HA 0.119 nan 4.420 nan 0.000 0.268 189 P C -1.127 176.183 177.300 0.017 0.000 1.204 189 P CA -0.052 63.066 63.100 0.031 0.000 0.768 189 P CB 0.939 32.671 31.700 0.053 0.000 0.842 190 N N 0.494 119.187 118.700 -0.012 0.000 2.598 190 N HA 0.503 5.245 4.740 0.002 0.000 0.263 190 N C -1.638 173.842 175.510 -0.049 0.000 1.254 190 N CA -0.381 52.657 53.050 -0.021 0.000 0.863 190 N CB 1.849 40.354 38.487 0.030 0.000 1.586 190 N HN 0.504 nan 8.380 nan 0.000 0.491 191 S N -0.160 115.513 115.700 -0.045 0.000 2.625 191 S HA 0.837 5.308 4.470 0.002 0.000 0.271 191 S C -0.233 174.388 174.600 0.035 0.000 1.161 191 S CA -0.112 58.069 58.200 -0.032 0.000 0.820 191 S CB 1.520 64.665 63.200 -0.091 0.000 1.137 191 S HN 1.249 nan 8.310 nan 0.000 0.470 192 G N 0.660 109.400 108.800 -0.099 0.000 2.465 192 G HA2 0.025 3.987 3.960 0.002 0.000 0.230 192 G HA3 0.025 3.987 3.960 0.002 0.000 0.230 192 G C -0.617 174.142 174.900 -0.235 0.000 1.324 192 G CA -0.419 44.502 45.100 -0.299 0.000 0.878 192 G HN 0.784 nan 8.290 nan 0.000 0.497 193 K N 1.108 121.395 120.400 -0.188 0.000 2.350 193 K HA 0.466 4.787 4.320 0.002 0.000 0.279 193 K C 0.721 177.250 176.600 -0.117 0.000 1.027 193 K CA -0.111 56.102 56.287 -0.124 0.000 0.969 193 K CB 0.351 32.799 32.500 -0.088 0.000 0.954 193 K HN 0.084 nan 8.250 nan 0.000 0.474 194 T N 2.886 117.393 114.554 -0.080 0.000 2.908 194 T HA 0.044 4.396 4.350 0.002 0.000 0.301 194 T C -0.316 174.368 174.700 -0.026 0.000 1.019 194 T CA -0.361 61.727 62.100 -0.021 0.000 1.152 194 T CB 0.512 69.353 68.868 -0.045 0.000 0.966 194 T HN 0.309 nan 8.240 nan 0.000 0.540 195 V N 4.443 124.366 119.914 0.014 0.000 2.318 195 V HA 0.328 4.449 4.120 0.002 0.000 0.271 195 V C 1.638 177.698 176.094 -0.057 0.000 1.030 195 V CA -0.314 61.976 62.300 -0.017 0.000 0.844 195 V CB 0.879 32.701 31.823 -0.001 0.000 1.015 195 V HN 1.132 nan 8.190 nan 0.000 0.460 196 G N 3.946 112.700 108.800 -0.077 0.000 2.476 196 G HA2 -0.273 3.688 3.960 0.002 0.000 0.218 196 G HA3 -0.273 3.688 3.960 0.002 0.000 0.218 196 G C 1.199 176.020 174.900 -0.132 0.000 1.164 196 G CA 1.287 46.326 45.100 -0.102 0.000 0.768 196 G HN 0.724 nan 8.290 nan 0.000 0.560 197 N N -0.101 118.505 118.700 -0.156 0.000 2.104 197 N HA -0.101 4.641 4.740 0.002 0.000 0.190 197 N C 2.424 177.635 175.510 -0.497 0.000 1.024 197 N CA 0.934 53.818 53.050 -0.276 0.000 0.853 197 N CB -0.102 38.217 38.487 -0.280 0.000 1.008 197 N HN 0.274 nan 8.380 nan 0.000 0.424 198 R N 0.092 120.328 120.500 -0.439 0.000 2.100 198 R HA 0.009 4.350 4.340 0.002 0.000 0.220 198 R C 2.096 178.374 176.300 -0.037 0.000 1.091 198 R CA 0.454 56.364 56.100 -0.316 0.000 0.986 198 R CB -0.347 29.888 30.300 -0.108 0.000 0.888 198 R HN 0.179 nan 8.270 nan 0.000 0.444 199 L N 1.769 122.907 121.223 -0.142 0.000 2.017 199 L HA -0.129 4.213 4.340 0.002 0.000 0.208 199 L C 1.518 178.288 176.870 -0.167 0.000 1.073 199 L CA 1.813 56.422 54.840 -0.384 0.000 0.745 199 L CB -0.566 41.177 42.059 -0.526 0.000 0.894 199 L HN 0.043 nan 8.230 nan 0.000 0.432 200 N N -1.045 117.583 118.700 -0.120 0.000 2.104 200 N HA -0.281 4.460 4.740 0.002 0.000 0.190 200 N C 1.867 177.372 175.510 -0.009 0.000 1.024 200 N CA 1.918 54.926 53.050 -0.070 0.000 0.853 200 N CB -0.698 37.758 38.487 -0.052 0.000 1.008 200 N HN 0.560 nan 8.380 nan 0.000 0.424 201 Y N 0.432 120.699 120.300 -0.056 0.000 2.181 201 Y HA -0.216 4.335 4.550 0.002 0.000 0.288 201 Y C 2.305 178.253 175.900 0.079 0.000 1.146 201 Y CA 1.350 59.470 58.100 0.035 0.000 1.164 201 Y CB -0.538 37.977 38.460 0.092 0.000 0.982 201 Y HN 0.011 nan 8.280 nan 0.000 0.515 202 F N 0.970 120.972 119.950 0.086 0.000 2.095 202 F HA -0.195 4.333 4.527 0.002 0.000 0.298 202 F C 2.299 178.078 175.800 -0.034 0.000 1.104 202 F CA 1.979 60.011 58.000 0.054 0.000 1.232 202 F CB -0.486 38.582 39.000 0.114 0.000 0.987 202 F HN -0.100 nan 8.300 nan 0.000 0.475 203 R N -0.474 119.890 120.500 -0.227 0.000 2.090 203 R HA -0.090 4.252 4.340 0.002 0.000 0.228 203 R C 2.114 178.243 176.300 -0.285 0.000 1.110 203 R CA 1.298 57.185 56.100 -0.354 0.000 0.973 203 R CB -0.372 29.791 30.300 -0.228 0.000 0.869 203 R HN 0.395 nan 8.270 nan 0.000 0.440 204 Q N -0.380 119.284 119.800 -0.226 0.000 2.339 204 Q HA 0.048 4.389 4.340 0.002 0.000 0.205 204 Q C 1.900 177.765 176.000 -0.225 0.000 0.925 204 Q CA 0.919 56.612 55.803 -0.184 0.000 0.898 204 Q CB 0.772 29.430 28.738 -0.133 0.000 1.013 204 Q HN 0.189 nan 8.270 nan 0.000 0.504 205 V N -0.604 119.085 119.914 -0.375 0.000 2.948 205 V HA -0.013 4.108 4.120 0.002 0.000 0.234 205 V C 1.917 177.803 176.094 -0.348 0.000 1.205 205 V CA 0.820 62.854 62.300 -0.443 0.000 1.234 205 V CB 0.135 31.448 31.823 -0.850 0.000 1.020 205 V HN 0.117 nan 8.190 nan 0.000 0.491 206 E N 0.191 120.163 120.200 -0.381 0.000 2.046 206 E HA -0.214 4.138 4.350 0.002 0.000 0.190 206 E C 2.063 178.574 176.600 -0.148 0.000 0.982 206 E CA 1.678 58.000 56.400 -0.130 0.000 0.800 206 E CB -0.399 29.378 29.700 0.127 0.000 0.756 206 E HN 0.587 nan 8.360 nan 0.000 0.449 207 Y N 2.191 122.166 120.300 -0.541 0.000 2.114 207 Y HA -0.315 4.236 4.550 0.002 0.000 0.282 207 Y C 1.866 177.663 175.900 -0.172 0.000 1.165 207 Y CA 2.762 60.553 58.100 -0.515 0.000 1.148 207 Y CB -0.291 37.702 38.460 -0.779 0.000 0.972 207 Y HN 0.075 nan 8.280 nan 0.000 0.504 208 K N -1.108 119.171 120.400 -0.202 0.000 2.280 208 K HA -0.133 4.188 4.320 0.002 0.000 0.202 208 K C 0.567 177.050 176.600 -0.195 0.000 1.047 208 K CA 1.807 57.964 56.287 -0.216 0.000 0.942 208 K CB -0.127 32.339 32.500 -0.058 0.000 0.739 208 K HN 0.276 nan 8.250 nan 0.000 0.457 209 D N -0.215 120.110 120.400 -0.125 0.000 2.395 209 D HA -0.005 4.636 4.640 0.002 0.000 0.213 209 D C -0.832 175.465 176.300 -0.006 0.000 1.110 209 D CA -0.163 53.802 54.000 -0.058 0.000 0.835 209 D CB 0.022 40.812 40.800 -0.017 0.000 0.965 209 D HN 0.185 nan 8.370 nan 0.000 0.505 210 Y N 2.327 122.533 120.300 -0.156 0.000 2.486 210 Y HA 0.340 4.891 4.550 0.002 0.000 0.348 210 Y C -0.765 175.105 175.900 -0.050 0.000 1.000 210 Y CA -0.385 57.678 58.100 -0.062 0.000 1.253 210 Y CB 0.342 38.804 38.460 0.003 0.000 1.140 210 Y HN -0.271 nan 8.280 nan 0.000 0.526 211 D N 4.702 124.780 120.400 -0.536 0.000 2.484 211 D HA 0.160 4.801 4.640 0.002 0.000 0.206 211 D C -0.724 175.377 176.300 -0.330 0.000 1.322 211 D CA -0.229 53.481 54.000 -0.484 0.000 0.913 211 D CB 0.813 41.477 40.800 -0.226 0.000 1.559 211 D HN 0.369 nan 8.370 nan 0.000 0.565 212 V N 1.885 121.594 119.914 -0.341 0.000 3.253 212 V HA 0.378 4.500 4.120 0.002 0.000 0.320 212 V C 1.803 177.863 176.094 -0.058 0.000 1.442 212 V CA -0.111 62.113 62.300 -0.127 0.000 1.097 212 V CB 0.097 31.892 31.823 -0.047 0.000 1.008 212 V HN 0.337 nan 8.190 nan 0.000 0.463 213 R N 0.251 120.707 120.500 -0.074 0.000 2.096 213 R HA -0.131 4.210 4.340 0.002 0.000 0.240 213 R C 2.307 178.607 176.300 0.000 0.000 1.139 213 R CA 2.379 58.463 56.100 -0.028 0.000 0.952 213 R CB -0.265 30.021 30.300 -0.023 0.000 0.854 213 R HN 0.506 nan 8.270 nan 0.000 0.436 214 Q N 0.562 120.374 119.800 0.021 0.000 2.123 214 Q HA -0.090 4.252 4.340 0.002 0.000 0.199 214 Q C 1.866 177.961 176.000 0.160 0.000 0.966 214 Q CA 1.300 57.147 55.803 0.073 0.000 0.845 214 Q CB -0.031 28.760 28.738 0.089 0.000 0.907 214 Q HN 0.345 nan 8.270 nan 0.000 0.439 215 K N 0.484 120.972 120.400 0.146 0.000 2.211 215 K HA -0.005 4.316 4.320 0.002 0.000 0.203 215 K C 2.143 178.855 176.600 0.186 0.000 1.050 215 K CA 0.440 56.858 56.287 0.219 0.000 0.945 215 K CB -0.049 32.522 32.500 0.119 0.000 0.732 215 K HN 0.161 nan 8.250 nan 0.000 0.451 216 L N 0.970 122.240 121.223 0.078 0.000 2.191 216 L HA -0.185 4.156 4.340 0.002 0.000 0.212 216 L C 1.981 178.828 176.870 -0.038 0.000 1.103 216 L CA 1.205 56.063 54.840 0.030 0.000 0.769 216 L CB -0.320 41.745 42.059 0.008 0.000 0.908 216 L HN 0.141 nan 8.230 nan 0.000 0.438 217 K N -0.372 119.944 120.400 -0.140 0.000 2.442 217 K HA -0.098 4.224 4.320 0.002 0.000 0.198 217 K C 1.072 177.328 176.600 -0.574 0.000 1.042 217 K CA 1.050 57.100 56.287 -0.396 0.000 0.958 217 K CB 0.051 32.204 32.500 -0.578 0.000 0.766 217 K HN 0.239 nan 8.250 nan 0.000 0.474 218 F N -0.171 119.779 119.950 -0.001 0.000 2.661 218 F HA 0.110 4.639 4.527 0.003 0.000 0.306 218 F C 0.356 176.159 175.800 0.005 0.000 1.094 218 F CA -0.469 57.532 58.000 0.002 0.000 1.254 218 F CB 0.538 39.539 39.000 0.002 0.000 1.040 218 F HN -0.357 nan 8.300 nan 0.000 0.562 219 V N 2.501 122.477 119.914 0.103 0.000 2.427 219 V HA 0.115 4.237 4.120 0.002 0.000 0.268 219 V C 0.855 176.967 176.094 0.030 0.000 1.046 219 V CA -0.118 62.223 62.300 0.069 0.000 0.970 219 V CB 0.957 32.811 31.823 0.052 0.000 1.001 219 V HN 0.138 nan 8.190 nan 0.000 0.476 220 K N 3.675 124.097 120.400 0.037 0.000 2.355 220 K HA 0.276 4.598 4.320 0.002 0.000 0.198 220 K C 0.218 176.820 176.600 0.004 0.000 1.039 220 K CA -0.006 56.292 56.287 0.017 0.000 1.075 220 K CB 0.169 32.689 32.500 0.034 0.000 0.870 220 K HN 0.728 nan 8.250 nan 0.000 0.540 221 I N -0.212 120.362 120.570 0.007 0.000 2.764 221 I HA 0.279 4.450 4.170 0.002 0.000 0.294 221 I C -2.474 173.619 176.117 -0.041 0.000 1.045 221 I CA -2.606 58.695 61.300 0.003 0.000 1.340 221 I CB -0.415 37.599 38.000 0.023 0.000 1.436 221 I HN -0.244 nan 8.210 nan 0.000 0.567 222 P HA 0.107 nan 4.420 nan 0.000 0.264 222 P C -1.028 176.112 177.300 -0.268 0.000 1.193 222 P CA 0.268 63.246 63.100 -0.203 0.000 0.763 222 P CB 0.464 32.120 31.700 -0.074 0.000 0.810 223 S N 2.930 118.360 115.700 -0.450 0.000 2.707 223 S HA 0.493 4.964 4.470 0.002 0.000 0.303 223 S C -0.912 173.490 174.600 -0.329 0.000 1.132 223 S CA -0.357 57.702 58.200 -0.235 0.000 1.046 223 S CB 0.175 63.326 63.200 -0.082 0.000 1.004 223 S HN 0.164 nan 8.310 nan 0.000 0.483 224 F N 3.650 123.720 119.950 0.201 0.000 2.308 224 F HA 0.463 4.991 4.527 0.002 0.000 0.370 224 F C 0.044 176.126 175.800 0.471 0.000 1.100 224 F CA -0.907 57.291 58.000 0.329 0.000 1.108 224 F CB 0.518 39.684 39.000 0.277 0.000 1.293 224 F HN 0.306 nan 8.300 nan 0.000 0.478 225 I N 4.357 125.203 120.570 0.460 0.000 2.385 225 I HA 0.344 4.516 4.170 0.002 0.000 0.294 225 I C -0.308 176.037 176.117 0.379 0.000 0.988 225 I CA -1.233 60.255 61.300 0.314 0.000 1.265 225 I CB 0.673 38.753 38.000 0.134 0.000 1.388 225 I HN 0.553 nan 8.210 nan 0.000 0.480 226 Y N 3.982 124.411 120.300 0.215 0.000 2.625 226 Y HA 0.780 5.331 4.550 0.002 0.000 0.338 226 Y C -1.036 175.007 175.900 0.238 0.000 1.123 226 Y CA -1.353 56.863 58.100 0.193 0.000 1.046 226 Y CB 1.686 40.152 38.460 0.010 0.000 1.299 226 Y HN 0.710 nan 8.280 nan 0.000 0.464 227 C N 1.553 121.160 119.300 0.512 0.000 3.283 227 C HA 0.759 5.220 4.460 0.002 0.000 0.359 227 C C 0.300 175.597 174.990 0.512 0.000 1.160 227 C CA -0.017 59.237 59.018 0.394 0.000 1.232 227 C CB 0.992 28.908 27.740 0.294 0.000 1.571 227 C HN 1.468 nan 8.230 nan 0.000 0.522 228 G N 3.151 112.146 108.800 0.326 0.000 2.406 228 G HA2 0.277 4.239 3.960 0.002 0.000 0.251 228 G HA3 0.277 4.239 3.960 0.002 0.000 0.251 228 G C 0.668 175.625 174.900 0.095 0.000 1.271 228 G CA 0.067 45.286 45.100 0.198 0.000 0.859 228 G HN 1.125 nan 8.290 nan 0.000 0.540 229 K N 0.795 121.102 120.400 -0.156 0.000 2.113 229 K HA -0.171 4.151 4.320 0.002 0.000 0.208 229 K C 1.094 177.475 176.600 -0.365 0.000 1.047 229 K CA 1.291 57.286 56.287 -0.487 0.000 0.928 229 K CB -0.050 32.013 32.500 -0.729 0.000 0.716 229 K HN 0.680 nan 8.250 nan 0.000 0.446 230 H N 0.011 119.097 119.070 0.026 0.000 2.520 230 H HA 0.072 4.629 4.556 0.002 0.000 0.284 230 H C -0.375 175.009 175.328 0.094 0.000 1.037 230 H CA -0.252 55.839 56.048 0.072 0.000 1.168 230 H CB -0.059 29.768 29.762 0.107 0.000 1.497 230 H HN 0.217 nan 8.280 nan 0.000 0.547 231 D N 2.068 122.580 120.400 0.188 0.000 2.487 231 D HA -0.043 4.598 4.640 0.002 0.000 0.243 231 D C 1.377 177.776 176.300 0.164 0.000 1.154 231 D CA 0.113 54.230 54.000 0.195 0.000 0.876 231 D CB 1.312 42.245 40.800 0.223 0.000 1.161 231 D HN 0.161 nan 8.370 nan 0.000 0.478 232 V N 0.948 120.920 119.914 0.098 0.000 3.483 232 V HA 0.138 4.260 4.120 0.002 0.000 0.301 232 V C 1.392 177.479 176.094 -0.011 0.000 1.389 232 V CA 0.254 62.576 62.300 0.037 0.000 1.101 232 V CB 0.024 31.822 31.823 -0.042 0.000 0.971 232 V HN 0.389 nan 8.190 nan 0.000 0.434 233 Q N 0.322 120.155 119.800 0.054 0.000 2.103 233 Q HA 0.248 4.589 4.340 0.002 0.000 0.193 233 Q C 0.413 176.597 176.000 0.306 0.000 0.986 233 Q CA 1.254 57.138 55.803 0.135 0.000 0.834 233 Q CB 0.277 29.108 28.738 0.155 0.000 0.915 233 Q HN 0.639 nan 8.270 nan 0.000 0.483 234 C N 3.593 123.011 119.300 0.198 0.000 2.203 234 C HA 0.425 4.887 4.460 0.002 0.000 0.325 234 C C -2.212 172.902 174.990 0.206 0.000 1.156 234 C CA -1.738 57.339 59.018 0.100 0.000 1.597 234 C CB -0.294 27.380 27.740 -0.109 0.000 2.148 234 C HN 0.290 nan 8.230 nan 0.000 0.472 235 P HA -0.060 nan 4.420 nan 0.000 0.268 235 P C 0.607 178.072 177.300 0.275 0.000 1.208 235 P CA 0.110 63.374 63.100 0.273 0.000 0.777 235 P CB 0.372 32.183 31.700 0.184 0.000 0.875 236 Y N 2.842 123.191 120.300 0.082 0.000 2.181 236 Y HA -0.246 4.306 4.550 0.002 0.000 0.284 236 Y C 2.021 177.921 175.900 0.000 0.000 1.179 236 Y CA 1.500 59.625 58.100 0.041 0.000 1.179 236 Y CB -0.732 37.730 38.460 0.004 0.000 0.973 236 Y HN 0.301 nan 8.280 nan 0.000 0.519 237 I N -0.913 119.586 120.570 -0.117 0.000 2.423 237 I HA -0.368 3.804 4.170 0.002 0.000 0.254 237 I C 1.596 177.456 176.117 -0.429 0.000 1.151 237 I CA 1.435 62.541 61.300 -0.322 0.000 1.421 237 I CB -0.305 37.466 38.000 -0.381 0.000 1.079 237 I HN 0.172 nan 8.210 nan 0.000 0.431 238 F N 0.120 119.985 119.950 -0.143 0.000 2.325 238 F HA -0.117 4.412 4.527 0.003 0.000 0.299 238 F C 2.671 178.395 175.800 -0.127 0.000 1.090 238 F CA 1.072 59.021 58.000 -0.086 0.000 1.392 238 F CB -0.589 38.406 39.000 -0.009 0.000 1.053 238 F HN -0.023 nan 8.300 nan 0.000 0.521 239 S N -0.990 114.662 115.700 -0.080 0.000 2.387 239 S HA -0.151 4.320 4.470 0.002 0.000 0.226 239 S C 2.224 176.686 174.600 -0.229 0.000 1.026 239 S CA 1.083 59.182 58.200 -0.168 0.000 0.972 239 S CB -0.644 62.413 63.200 -0.238 0.000 0.814 239 S HN 0.426 nan 8.310 nan 0.000 0.477 240 C N 1.534 120.612 119.300 -0.370 0.000 2.413 240 C HA -0.087 4.375 4.460 0.002 0.000 0.276 240 C C 2.697 177.597 174.990 -0.149 0.000 1.248 240 C CA 0.869 59.726 59.018 -0.269 0.000 1.742 240 C CB -1.166 26.408 27.740 -0.277 0.000 2.017 240 C HN 0.701 nan 8.230 nan 0.000 0.481 241 E N 0.770 120.886 120.200 -0.140 0.000 2.051 241 E HA -0.192 4.159 4.350 0.002 0.000 0.192 241 E C 1.951 178.528 176.600 -0.039 0.000 0.991 241 E CA 1.350 57.701 56.400 -0.082 0.000 0.799 241 E CB -0.194 29.467 29.700 -0.065 0.000 0.748 241 E HN 0.621 nan 8.360 nan 0.000 0.449 242 I N 1.166 121.726 120.570 -0.017 0.000 2.118 242 I HA -0.315 3.856 4.170 0.002 0.000 0.241 242 I C 2.620 178.728 176.117 -0.015 0.000 1.070 242 I CA 1.358 62.659 61.300 0.001 0.000 1.327 242 I CB -0.385 37.627 38.000 0.020 0.000 1.034 242 I HN 0.221 nan 8.210 nan 0.000 0.405 243 A N 0.465 123.268 122.820 -0.028 0.000 1.972 243 A HA -0.256 4.066 4.320 0.002 0.000 0.219 243 A C 2.020 179.583 177.584 -0.034 0.000 1.169 243 A CA 2.275 54.298 52.037 -0.022 0.000 0.635 243 A CB -0.897 18.094 19.000 -0.014 0.000 0.810 243 A HN 0.543 nan 8.150 nan 0.000 0.446 244 N N -0.201 118.473 118.700 -0.043 0.000 2.171 244 N HA -0.044 4.697 4.740 0.002 0.000 0.184 244 N C 1.541 177.021 175.510 -0.051 0.000 1.021 244 N CA 1.360 54.383 53.050 -0.045 0.000 0.854 244 N CB -0.298 38.159 38.487 -0.049 0.000 0.994 244 N HN 0.448 nan 8.380 nan 0.000 0.426 245 L N 0.132 121.325 121.223 -0.049 0.000 2.109 245 L HA 0.070 4.411 4.340 0.002 0.000 0.207 245 L C 0.468 177.294 176.870 -0.073 0.000 1.086 245 L CA 0.413 55.217 54.840 -0.060 0.000 0.760 245 L CB -0.246 41.786 42.059 -0.044 0.000 0.910 245 L HN 0.166 nan 8.230 nan 0.000 0.437 246 I N 1.031 121.569 120.570 -0.053 0.000 2.452 246 I HA 0.014 4.186 4.170 0.002 0.000 0.287 246 I C -1.247 174.830 176.117 -0.066 0.000 1.079 246 I CA -1.436 59.832 61.300 -0.054 0.000 1.387 246 I CB 0.806 38.787 38.000 -0.033 0.000 1.404 246 I HN -0.128 nan 8.210 nan 0.000 0.522 247 P HA -0.139 nan 4.420 nan 0.000 0.215 247 P C 0.175 177.437 177.300 -0.063 0.000 1.153 247 P CA 1.544 64.601 63.100 -0.073 0.000 0.853 247 P CB 0.073 31.728 31.700 -0.075 0.000 0.788 248 N N -1.113 117.545 118.700 -0.070 0.000 2.453 248 N HA 0.344 5.086 4.740 0.002 0.000 0.270 248 N C -0.346 175.082 175.510 -0.136 0.000 1.195 248 N CA -0.358 52.640 53.050 -0.087 0.000 0.902 248 N CB 0.327 38.766 38.487 -0.079 0.000 1.186 248 N HN 0.064 nan 8.380 nan 0.000 0.510 249 A N 0.607 123.361 122.820 -0.109 0.000 2.293 249 A HA 0.625 4.947 4.320 0.002 0.000 0.302 249 A C 0.568 178.101 177.584 -0.085 0.000 1.119 249 A CA -0.422 51.542 52.037 -0.122 0.000 0.823 249 A CB 0.467 19.430 19.000 -0.061 0.000 1.097 249 A HN 0.229 nan 8.150 nan 0.000 0.491 250 T N -0.869 113.642 114.554 -0.071 0.000 2.940 250 T HA 0.653 5.004 4.350 0.002 0.000 0.288 250 T C -0.783 174.002 174.700 0.143 0.000 1.033 250 T CA -0.644 61.488 62.100 0.054 0.000 1.033 250 T CB 1.224 70.170 68.868 0.130 0.000 1.079 250 T HN 0.938 nan 8.240 nan 0.000 0.496 251 L N 1.352 122.666 121.223 0.152 0.000 2.381 251 L HA 0.696 5.037 4.340 0.002 0.000 0.274 251 L C -0.753 176.238 176.870 0.201 0.000 0.988 251 L CA -0.122 54.821 54.840 0.171 0.000 0.824 251 L CB 2.180 44.294 42.059 0.091 0.000 1.263 251 L HN 0.961 nan 8.230 nan 0.000 0.410 252 T N 4.454 119.157 114.554 0.247 0.000 2.809 252 T HA 0.375 4.726 4.350 0.002 0.000 0.284 252 T C -0.645 174.125 174.700 0.117 0.000 0.992 252 T CA -0.531 61.647 62.100 0.130 0.000 0.957 252 T CB 1.118 70.053 68.868 0.111 0.000 0.942 252 T HN 0.510 nan 8.240 nan 0.000 0.439 253 K N 2.896 123.296 120.400 0.000 0.000 2.183 253 K HA 0.465 4.786 4.320 0.002 0.000 0.274 253 K C -1.229 175.231 176.600 -0.233 0.000 1.009 253 K CA -0.635 55.668 56.287 0.027 0.000 0.888 253 K CB 0.516 32.983 32.500 -0.055 0.000 1.078 253 K HN 0.425 nan 8.250 nan 0.000 0.459 254 F N 4.083 124.034 119.950 0.002 0.000 2.313 254 F HA 0.180 4.709 4.527 0.002 0.000 0.369 254 F C 1.170 176.889 175.800 -0.135 0.000 1.109 254 F CA -0.472 57.503 58.000 -0.041 0.000 1.132 254 F CB 1.315 40.320 39.000 0.008 0.000 1.291 254 F HN 0.634 nan 8.300 nan 0.000 0.496 255 E N 1.599 121.757 120.200 -0.071 0.000 2.204 255 E HA -0.108 4.243 4.350 0.002 0.000 0.194 255 E C 0.635 177.131 176.600 -0.174 0.000 0.989 255 E CA 0.949 57.253 56.400 -0.160 0.000 0.824 255 E CB 0.181 29.798 29.700 -0.139 0.000 0.756 255 E HN 0.596 nan 8.360 nan 0.000 0.477 256 E N 0.684 120.777 120.200 -0.178 0.000 2.609 256 E HA 0.243 4.594 4.350 0.002 0.000 0.208 256 E C -0.378 176.012 176.600 -0.351 0.000 1.013 256 E CA -0.132 55.978 56.400 -0.482 0.000 1.093 256 E CB 0.790 30.296 29.700 -0.325 0.000 1.129 256 E HN -0.111 nan 8.360 nan 0.000 0.450 257 S N 0.465 116.116 115.700 -0.082 0.000 2.542 257 S HA 0.429 4.901 4.470 0.002 0.000 0.293 257 S C 0.425 175.091 174.600 0.111 0.000 1.089 257 S CA -0.699 57.499 58.200 -0.002 0.000 0.961 257 S CB 1.994 65.167 63.200 -0.045 0.000 1.062 257 S HN 0.019 nan 8.310 nan 0.000 0.483 258 N N 1.306 120.050 118.700 0.073 0.000 2.218 258 N HA 0.135 4.877 4.740 0.002 0.000 0.231 258 N C 1.045 176.594 175.510 0.064 0.000 1.036 258 N CA 0.504 53.622 53.050 0.113 0.000 1.139 258 N CB -0.529 38.011 38.487 0.088 0.000 1.456 258 N HN 0.745 nan 8.380 nan 0.000 0.608 259 H N -0.420 118.569 119.070 -0.134 0.000 2.592 259 H HA 0.366 4.924 4.556 0.002 0.000 0.265 259 H C -0.668 174.561 175.328 -0.165 0.000 0.955 259 H CA 0.319 56.336 56.048 -0.052 0.000 1.175 259 H CB 0.245 30.010 29.762 0.004 0.000 1.433 259 H HN 0.147 nan 8.280 nan 0.000 0.537 260 N N 0.843 119.172 118.700 -0.618 0.000 2.723 260 N HA 0.111 4.853 4.740 0.002 0.000 0.290 260 N C -2.307 172.362 175.510 -1.401 0.000 1.882 260 N CA -1.086 51.188 53.050 -1.293 0.000 0.851 260 N CB 1.332 39.075 38.487 -1.239 0.000 1.234 260 N HN 0.258 nan 8.380 nan 0.000 0.491 261 P HA -0.132 nan 4.420 nan 0.000 0.217 261 P C 1.333 178.019 177.300 -1.023 0.000 1.148 261 P CA 1.063 63.603 63.100 -0.932 0.000 0.828 261 P CB -0.137 30.851 31.700 -1.188 0.000 0.783 262 F N -0.936 118.363 119.950 -1.085 0.000 2.333 262 F HA -0.076 4.453 4.527 0.003 0.000 0.300 262 F C 1.585 177.061 175.800 -0.539 0.000 1.083 262 F CA 0.808 58.001 58.000 -1.345 0.000 1.395 262 F CB -1.824 36.290 39.000 -1.477 0.000 1.056 262 F HN -0.126 nan 8.300 nan 0.000 0.529 263 V N -3.218 116.393 119.914 -0.504 0.000 3.612 263 V HA 0.239 4.360 4.120 0.002 0.000 0.268 263 V C 1.570 177.612 176.094 -0.087 0.000 1.365 263 V CA 0.164 62.379 62.300 -0.142 0.000 1.044 263 V CB -0.150 31.705 31.823 0.053 0.000 0.820 263 V HN 0.263 nan 8.190 nan 0.000 0.444 264 E N 1.396 121.455 120.200 -0.235 0.000 2.170 264 E HA 0.082 4.434 4.350 0.002 0.000 0.191 264 E C 0.307 176.899 176.600 -0.013 0.000 0.981 264 E CA 0.904 57.257 56.400 -0.078 0.000 0.830 264 E CB 0.222 29.818 29.700 -0.172 0.000 0.775 264 E HN 0.705 nan 8.360 nan 0.000 0.470 265 E N 0.443 120.617 120.200 -0.043 0.000 3.386 265 E HA 0.178 4.529 4.350 0.002 0.000 0.236 265 E C 0.399 177.074 176.600 0.126 0.000 1.227 265 E CA -0.102 56.351 56.400 0.088 0.000 0.970 265 E CB 0.702 30.540 29.700 0.231 0.000 1.343 265 E HN 0.090 nan 8.360 nan 0.000 0.397 266 I N 0.685 121.307 120.570 0.086 0.000 2.163 266 I HA -0.290 3.881 4.170 0.002 0.000 0.243 266 I C 1.627 177.839 176.117 0.157 0.000 1.085 266 I CA 1.248 62.612 61.300 0.107 0.000 1.347 266 I CB 0.050 38.092 38.000 0.071 0.000 1.044 266 I HN 0.309 nan 8.210 nan 0.000 0.408 267 D N 0.776 121.252 120.400 0.127 0.000 2.097 267 D HA -0.218 4.423 4.640 0.002 0.000 0.195 267 D C 2.092 178.478 176.300 0.144 0.000 0.989 267 D CA 1.298 55.365 54.000 0.112 0.000 0.827 267 D CB -0.233 40.614 40.800 0.078 0.000 0.966 267 D HN 0.261 nan 8.370 nan 0.000 0.456 268 K N -0.488 120.028 120.400 0.193 0.000 2.097 268 K HA -0.126 4.195 4.320 0.002 0.000 0.205 268 K C 2.102 178.929 176.600 0.380 0.000 1.050 268 K CA 0.586 57.009 56.287 0.226 0.000 0.938 268 K CB -0.235 32.389 32.500 0.207 0.000 0.718 268 K HN 0.013 nan 8.250 nan 0.000 0.442 269 F N 2.059 122.204 119.950 0.323 0.000 2.186 269 F HA -0.169 4.359 4.527 0.002 0.000 0.299 269 F C 1.805 177.683 175.800 0.131 0.000 1.090 269 F CA 1.323 59.460 58.000 0.228 0.000 1.307 269 F CB -0.128 38.827 39.000 -0.074 0.000 1.019 269 F HN 0.136 nan 8.300 nan 0.000 0.489 270 N N 0.325 119.136 118.700 0.183 0.000 2.120 270 N HA -0.191 4.550 4.740 0.002 0.000 0.188 270 N C 1.824 177.329 175.510 -0.008 0.000 1.024 270 N CA 1.427 54.514 53.050 0.062 0.000 0.852 270 N CB -0.539 37.999 38.487 0.085 0.000 1.003 270 N HN 0.488 nan 8.380 nan 0.000 0.424 271 Q N -0.536 119.280 119.800 0.026 0.000 2.124 271 Q HA -0.115 4.226 4.340 0.002 0.000 0.202 271 Q C 1.853 177.812 176.000 -0.068 0.000 0.977 271 Q CA 0.851 56.643 55.803 -0.019 0.000 0.850 271 Q CB -0.275 28.469 28.738 0.010 0.000 0.901 271 Q HN 0.371 nan 8.270 nan 0.000 0.429 272 F N 1.186 121.019 119.950 -0.195 0.000 2.095 272 F HA -0.236 4.292 4.527 0.003 0.000 0.298 272 F C 2.039 177.623 175.800 -0.360 0.000 1.104 272 F CA 1.166 59.007 58.000 -0.265 0.000 1.232 272 F CB -0.357 38.466 39.000 -0.295 0.000 0.987 272 F HN -0.216 nan 8.300 nan 0.000 0.475 273 V N 0.859 120.434 119.914 -0.565 0.000 2.287 273 V HA -0.376 3.746 4.120 0.002 0.000 0.248 273 V C 2.240 178.068 176.094 -0.442 0.000 1.053 273 V CA 2.354 64.321 62.300 -0.555 0.000 1.027 273 V CB -1.141 30.419 31.823 -0.439 0.000 0.646 273 V HN 0.464 nan 8.190 nan 0.000 0.447 274 N N 0.384 118.827 118.700 -0.427 0.000 2.149 274 N HA -0.194 4.548 4.740 0.002 0.000 0.188 274 N C 1.356 176.597 175.510 -0.448 0.000 1.019 274 N CA 1.614 54.322 53.050 -0.569 0.000 0.857 274 N CB -0.227 38.011 38.487 -0.415 0.000 0.997 274 N HN 0.451 nan 8.380 nan 0.000 0.426 275 D N -1.522 118.633 120.400 -0.407 0.000 2.348 275 D HA -0.054 4.588 4.640 0.002 0.000 0.216 275 D C 1.500 177.482 176.300 -0.530 0.000 0.970 275 D CA 1.034 54.826 54.000 -0.347 0.000 0.889 275 D CB -0.412 40.257 40.800 -0.218 0.000 0.912 275 D HN 0.524 nan 8.370 nan 0.000 0.524 276 T N -2.140 111.925 114.554 -0.815 0.000 3.113 276 T HA 0.096 4.448 4.350 0.002 0.000 0.256 276 T C 1.240 175.615 174.700 -0.542 0.000 1.131 276 T CA -0.062 61.282 62.100 -1.262 0.000 1.074 276 T CB 0.033 68.217 68.868 -1.140 0.000 0.944 276 T HN -0.016 nan 8.240 nan 0.000 0.516 277 L N 0.000 121.021 121.223 -0.336 0.000 2.949 277 L HA 0.000 4.341 4.340 0.002 0.000 0.249 277 L CA 0.000 54.712 54.840 -0.213 0.000 0.813 277 L CB 0.000 41.871 42.059 -0.313 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502