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 2c8j_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKKIGLLVMA YGTPYKEEDI ERYYTHIRRG RKPSPEMLED LTERYRAIGG DATA SEQUENCE ISPLATITLE QAKKLEKRLN EVQDEVEYHM YLGLKHIEPF IEDAVKEMHN DATA SEQUENCE DGIQDAIALV LAPHYSTFSV KSYVGRAQEE AEKLGNLTIH GIDSWYKEPK DATA SEQUENCE FIQYWVDAVK SIYSGMSDAE REKAVLIVSA HSLPEKIIAM GDPYPDQLNE DATA SEQUENCE TADYIARGAE VANYAVGWQS AGNTPDPWIG PDVQDLTREL NEKYGYTSFV DATA SEQUENCE YAPVGFVAEH LEVLYDNDFE CKVVTDEIGA KYYRPEMPNA SDAFIDCLTD DATA SEQUENCE VVVKKKESVM 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.593 176.600 -0.012 0.000 0.988 2 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 3 K N 0.921 121.301 120.400 -0.032 0.000 2.511 3 K HA 0.502 4.817 4.320 -0.009 0.000 0.277 3 K C 0.513 177.094 176.600 -0.032 0.000 1.025 3 K CA 0.896 57.159 56.287 -0.040 0.000 1.112 3 K CB -0.742 31.719 32.500 -0.065 0.000 0.859 3 K HN 1.831 nan 8.250 nan 0.000 0.485 4 K N 2.892 123.298 120.400 0.010 0.000 2.264 4 K HA 0.644 4.959 4.320 -0.009 0.000 0.277 4 K C -0.445 176.191 176.600 0.060 0.000 1.067 4 K CA -0.392 55.953 56.287 0.097 0.000 0.900 4 K CB 0.195 32.723 32.500 0.047 0.000 1.124 4 K HN 0.663 nan 8.250 nan 0.000 0.469 5 I N 2.044 122.651 120.570 0.062 0.000 2.465 5 I HA 0.439 4.603 4.170 -0.009 0.000 0.291 5 I C 0.940 177.158 176.117 0.168 0.000 1.014 5 I CA -1.196 60.117 61.300 0.021 0.000 1.093 5 I CB 2.552 40.458 38.000 -0.157 0.000 1.267 5 I HN 0.729 nan 8.210 nan 0.000 0.431 6 G N 5.487 114.413 108.800 0.211 0.000 2.432 6 G HA2 0.450 4.404 3.960 -0.009 0.000 0.257 6 G HA3 0.450 4.404 3.960 -0.009 0.000 0.257 6 G C -1.051 174.037 174.900 0.314 0.000 1.238 6 G CA -0.268 45.025 45.100 0.322 0.000 0.838 6 G HN 0.429 nan 8.290 nan 0.000 0.547 7 L N 3.203 124.628 121.223 0.336 0.000 2.318 7 L HA 0.502 4.837 4.340 -0.009 0.000 0.277 7 L C -0.720 176.283 176.870 0.221 0.000 1.008 7 L CA -1.012 53.973 54.840 0.242 0.000 0.846 7 L CB 1.492 43.651 42.059 0.167 0.000 1.220 7 L HN 0.361 nan 8.230 nan 0.000 0.423 8 L N 6.854 128.190 121.223 0.189 0.000 2.268 8 L HA 0.481 4.815 4.340 -0.009 0.000 0.289 8 L C -0.858 176.076 176.870 0.107 0.000 1.064 8 L CA 0.022 54.964 54.840 0.170 0.000 0.824 8 L CB 1.020 43.165 42.059 0.143 0.000 1.202 8 L HN 0.388 nan 8.230 nan 0.000 0.433 9 V N 6.894 126.863 119.914 0.091 0.000 2.407 9 V HA 0.475 4.590 4.120 -0.009 0.000 0.278 9 V C 0.340 176.462 176.094 0.048 0.000 1.037 9 V CA -0.297 62.030 62.300 0.044 0.000 0.900 9 V CB 1.230 33.066 31.823 0.022 0.000 0.983 9 V HN 0.754 nan 8.190 nan 0.000 0.459 10 M N 4.222 123.821 119.600 -0.002 0.000 2.395 10 M HA 0.843 5.318 4.480 -0.009 0.000 0.307 10 M C -0.337 175.855 176.300 -0.179 0.000 1.091 10 M CA -0.352 54.917 55.300 -0.050 0.000 0.919 10 M CB 2.405 34.971 32.600 -0.058 0.000 1.662 10 M HN 0.746 nan 8.290 nan 0.000 0.440 11 A N 0.973 123.767 122.820 -0.043 0.000 2.568 11 A HA 0.517 4.832 4.320 -0.009 0.000 0.291 11 A C -0.883 176.915 177.584 0.356 0.000 1.159 11 A CA -0.540 51.534 52.037 0.062 0.000 0.679 11 A CB 0.448 19.548 19.000 0.166 0.000 1.285 11 A HN 0.876 nan 8.150 nan 0.000 0.428 12 Y N 0.647 121.130 120.300 0.304 0.000 2.263 12 Y HA 0.357 4.901 4.550 -0.010 0.000 0.292 12 Y C 1.238 177.317 175.900 0.299 0.000 1.130 12 Y CA 1.919 60.248 58.100 0.382 0.000 1.179 12 Y CB -0.032 38.663 38.460 0.393 0.000 0.998 12 Y HN 1.846 nan 8.280 nan 0.000 0.532 13 G N -0.284 108.676 108.800 0.266 0.000 2.629 13 G HA2 0.134 4.088 3.960 -0.009 0.000 0.686 13 G HA3 0.134 4.088 3.960 -0.009 0.000 0.686 13 G C -0.868 174.084 174.900 0.088 0.000 1.232 13 G CA -0.330 44.836 45.100 0.111 0.000 0.803 13 G HN 0.422 nan 8.290 nan 0.000 0.638 14 T N 1.920 116.303 114.554 -0.285 0.000 2.885 14 T HA 0.749 5.094 4.350 -0.009 0.000 0.322 14 T C -2.802 171.327 174.700 -0.953 0.000 1.387 14 T CA -0.347 61.361 62.100 -0.653 0.000 1.041 14 T CB 2.252 70.860 68.868 -0.433 0.000 1.287 14 T HN 0.650 nan 8.240 nan 0.000 0.491 15 P HA 0.177 nan 4.420 nan 0.000 0.269 15 P C -0.253 176.678 177.300 -0.615 0.000 1.209 15 P CA 0.003 62.633 63.100 -0.783 0.000 0.776 15 P CB 0.588 31.885 31.700 -0.672 0.000 0.876 16 Y N 0.806 120.987 120.300 -0.199 0.000 2.436 16 Y HA 0.171 4.716 4.550 -0.009 0.000 0.288 16 Y C 1.495 177.321 175.900 -0.123 0.000 1.112 16 Y CA 1.040 59.061 58.100 -0.132 0.000 1.220 16 Y CB 0.186 38.593 38.460 -0.089 0.000 1.073 16 Y HN 0.262 nan 8.280 nan 0.000 0.552 17 K N -0.692 119.709 120.400 0.001 0.000 2.439 17 K HA 0.159 4.474 4.320 -0.009 0.000 0.260 17 K C 0.506 177.049 176.600 -0.095 0.000 1.032 17 K CA -0.670 55.598 56.287 -0.032 0.000 0.882 17 K CB 1.975 34.482 32.500 0.011 0.000 1.420 17 K HN -0.163 nan 8.250 nan 0.000 0.455 18 E N 0.920 121.075 120.200 -0.075 0.000 2.208 18 E HA -0.169 4.176 4.350 -0.009 0.000 0.193 18 E C 0.588 177.166 176.600 -0.036 0.000 0.988 18 E CA 1.351 57.705 56.400 -0.076 0.000 0.828 18 E CB 0.312 29.986 29.700 -0.043 0.000 0.763 18 E HN 0.443 nan 8.360 nan 0.000 0.478 19 E N 0.699 120.892 120.200 -0.012 0.000 2.333 19 E HA -0.142 4.202 4.350 -0.009 0.000 0.198 19 E C 0.943 177.559 176.600 0.026 0.000 1.007 19 E CA 0.937 57.345 56.400 0.013 0.000 0.845 19 E CB 0.095 29.807 29.700 0.021 0.000 0.766 19 E HN 0.272 nan 8.360 nan 0.000 0.507 20 D N -0.766 119.637 120.400 0.005 0.000 2.354 20 D HA 0.062 4.697 4.640 -0.009 0.000 0.209 20 D C 1.627 177.958 176.300 0.053 0.000 1.015 20 D CA 0.122 54.138 54.000 0.026 0.000 0.867 20 D CB 0.117 40.908 40.800 -0.016 0.000 0.933 20 D HN 0.237 nan 8.370 nan 0.000 0.520 21 I N 1.048 121.631 120.570 0.022 0.000 2.151 21 I HA -0.285 3.880 4.170 -0.009 0.000 0.243 21 I C 2.441 178.694 176.117 0.226 0.000 1.080 21 I CA 1.242 62.596 61.300 0.091 0.000 1.339 21 I CB -0.203 37.833 38.000 0.061 0.000 1.039 21 I HN -0.007 nan 8.210 nan 0.000 0.409 22 E N 1.716 122.021 120.200 0.176 0.000 2.012 22 E HA -0.294 4.050 4.350 -0.009 0.000 0.197 22 E C 2.410 179.130 176.600 0.202 0.000 1.007 22 E CA 1.979 58.487 56.400 0.181 0.000 0.816 22 E CB -0.142 29.626 29.700 0.113 0.000 0.762 22 E HN 0.447 nan 8.360 nan 0.000 0.451 23 R N -0.381 120.228 120.500 0.181 0.000 2.127 23 R HA -0.221 4.113 4.340 -0.009 0.000 0.238 23 R C 2.327 178.789 176.300 0.271 0.000 1.134 23 R CA 1.672 57.892 56.100 0.199 0.000 0.975 23 R CB -0.847 29.560 30.300 0.179 0.000 0.865 23 R HN 0.351 nan 8.270 nan 0.000 0.447 24 Y N 0.573 120.958 120.300 0.141 0.000 2.153 24 Y HA -0.228 4.318 4.550 -0.007 0.000 0.289 24 Y C 2.222 178.243 175.900 0.202 0.000 1.127 24 Y CA 1.335 59.515 58.100 0.133 0.000 1.131 24 Y CB -0.587 37.896 38.460 0.039 0.000 0.995 24 Y HN -0.003 nan 8.280 nan 0.000 0.505 25 Y N 1.242 121.584 120.300 0.069 0.000 2.256 25 Y HA -0.207 4.338 4.550 -0.009 0.000 0.288 25 Y C 2.483 178.357 175.900 -0.043 0.000 1.155 25 Y CA 1.821 59.899 58.100 -0.036 0.000 1.203 25 Y CB -0.962 37.537 38.460 0.065 0.000 0.980 25 Y HN 0.224 nan 8.280 nan 0.000 0.530 26 T N -1.116 113.532 114.554 0.157 0.000 2.737 26 T HA -0.190 4.155 4.350 -0.009 0.000 0.265 26 T C 1.886 176.625 174.700 0.065 0.000 1.038 26 T CA 1.545 63.682 62.100 0.061 0.000 1.144 26 T CB -0.481 68.434 68.868 0.078 0.000 0.866 26 T HN 0.473 nan 8.240 nan 0.000 0.434 27 H N 0.944 120.041 119.070 0.046 0.000 2.321 27 H HA 0.011 4.563 4.556 -0.007 0.000 0.300 27 H C 2.294 177.640 175.328 0.030 0.000 1.087 27 H CA 1.375 57.476 56.048 0.088 0.000 1.319 27 H CB -0.317 29.573 29.762 0.213 0.000 1.379 27 H HN 0.328 nan 8.280 nan 0.000 0.501 28 I N 0.512 121.029 120.570 -0.089 0.000 2.163 28 I HA -0.266 3.899 4.170 -0.009 0.000 0.243 28 I C 1.947 178.022 176.117 -0.070 0.000 1.085 28 I CA 1.311 62.404 61.300 -0.346 0.000 1.347 28 I CB -0.241 37.519 38.000 -0.400 0.000 1.044 28 I HN 0.087 nan 8.210 nan 0.000 0.408 29 R N 1.044 121.524 120.500 -0.032 0.000 2.404 29 R HA 0.140 4.475 4.340 -0.009 0.000 0.236 29 R C -0.093 176.176 176.300 -0.053 0.000 1.044 29 R CA -0.024 56.050 56.100 -0.044 0.000 1.133 29 R CB -0.106 30.122 30.300 -0.120 0.000 1.142 29 R HN 0.238 nan 8.270 nan 0.000 0.512 30 R N -0.760 119.704 120.500 -0.060 0.000 3.423 30 R HA -0.208 4.127 4.340 -0.009 0.000 0.271 30 R C 0.674 176.909 176.300 -0.109 0.000 1.093 30 R CA 0.268 56.312 56.100 -0.094 0.000 0.730 30 R CB -2.177 28.091 30.300 -0.053 0.000 1.190 30 R HN 0.678 nan 8.270 nan 0.000 0.437 31 G N 0.034 108.766 108.800 -0.113 0.000 2.241 31 G HA2 -0.399 3.556 3.960 -0.009 0.000 0.244 31 G HA3 -0.399 3.556 3.960 -0.009 0.000 0.244 31 G C 0.121 174.989 174.900 -0.053 0.000 0.998 31 G CA 0.375 45.426 45.100 -0.082 0.000 0.621 31 G HN 0.537 nan 8.290 nan 0.000 0.519 32 R N 1.034 121.496 120.500 -0.063 0.000 2.234 32 R HA 0.606 4.940 4.340 -0.009 0.000 0.324 32 R C 0.201 176.448 176.300 -0.088 0.000 1.054 32 R CA -0.506 55.554 56.100 -0.067 0.000 0.912 32 R CB 0.390 30.648 30.300 -0.070 0.000 1.030 32 R HN 0.087 nan 8.270 nan 0.000 0.455 33 K N 5.547 125.904 120.400 -0.071 0.000 2.436 33 K HA 0.153 4.468 4.320 -0.009 0.000 0.275 33 K C -2.077 174.434 176.600 -0.150 0.000 0.999 33 K CA -1.108 55.128 56.287 -0.084 0.000 0.980 33 K CB 0.495 32.972 32.500 -0.039 0.000 0.919 33 K HN 0.519 nan 8.250 nan 0.000 0.484 34 P HA 0.044 nan 4.420 nan 0.000 0.276 34 P C -0.794 176.423 177.300 -0.139 0.000 1.244 34 P CA -0.584 62.334 63.100 -0.303 0.000 0.801 34 P CB 1.040 32.400 31.700 -0.567 0.000 1.006 35 S N 1.124 116.758 115.700 -0.109 0.000 2.584 35 S HA 0.147 4.612 4.470 -0.009 0.000 0.270 35 S C -1.607 172.980 174.600 -0.021 0.000 1.346 35 S CA -0.730 57.440 58.200 -0.051 0.000 1.018 35 S CB -0.556 62.620 63.200 -0.041 0.000 0.899 35 S HN 0.274 nan 8.310 nan 0.000 0.542 36 P HA -0.152 nan 4.420 nan 0.000 0.217 36 P C 1.015 178.326 177.300 0.019 0.000 1.151 36 P CA 1.549 64.656 63.100 0.011 0.000 0.849 36 P CB -0.035 31.670 31.700 0.007 0.000 0.787 37 E N -1.191 119.016 120.200 0.012 0.000 2.028 37 E HA -0.112 4.233 4.350 -0.009 0.000 0.191 37 E C 2.103 178.723 176.600 0.033 0.000 0.988 37 E CA 1.255 57.664 56.400 0.016 0.000 0.799 37 E CB -0.906 28.799 29.700 0.007 0.000 0.755 37 E HN 0.224 nan 8.360 nan 0.000 0.447 38 M N -0.083 119.541 119.600 0.040 0.000 2.159 38 M HA -0.107 4.368 4.480 -0.009 0.000 0.263 38 M C 2.101 178.523 176.300 0.203 0.000 1.063 38 M CA 0.892 56.254 55.300 0.104 0.000 1.110 38 M CB -0.124 32.513 32.600 0.060 0.000 1.374 38 M HN 0.139 nan 8.290 nan 0.000 0.411 39 L N 0.515 121.830 121.223 0.154 0.000 2.056 39 L HA -0.140 4.195 4.340 -0.009 0.000 0.207 39 L C 2.224 179.162 176.870 0.113 0.000 1.078 39 L CA 1.872 56.824 54.840 0.187 0.000 0.749 39 L CB -0.628 41.506 42.059 0.125 0.000 0.901 39 L HN 0.290 nan 8.230 nan 0.000 0.433 40 E N -0.917 119.323 120.200 0.066 0.000 2.110 40 E HA -0.285 4.060 4.350 -0.009 0.000 0.193 40 E C 1.726 178.333 176.600 0.012 0.000 0.988 40 E CA 1.374 57.796 56.400 0.036 0.000 0.804 40 E CB -0.026 29.688 29.700 0.024 0.000 0.745 40 E HN 0.629 nan 8.360 nan 0.000 0.458 41 D N -0.080 120.323 120.400 0.004 0.000 2.117 41 D HA -0.150 4.485 4.640 -0.009 0.000 0.198 41 D C 2.145 178.373 176.300 -0.121 0.000 0.982 41 D CA 1.683 55.651 54.000 -0.053 0.000 0.828 41 D CB -0.140 40.632 40.800 -0.048 0.000 0.967 41 D HN 0.209 nan 8.370 nan 0.000 0.464 42 L N -0.184 120.993 121.223 -0.077 0.000 2.093 42 L HA -0.028 4.307 4.340 -0.009 0.000 0.208 42 L C 2.780 179.624 176.870 -0.043 0.000 1.085 42 L CA 2.413 57.163 54.840 -0.149 0.000 0.755 42 L CB -1.803 40.182 42.059 -0.124 0.000 0.904 42 L HN 0.196 nan 8.230 nan 0.000 0.435 43 T N -1.283 113.300 114.554 0.048 0.000 2.720 43 T HA -0.182 4.162 4.350 -0.009 0.000 0.268 43 T C 1.964 176.684 174.700 0.034 0.000 1.037 43 T CA 1.385 63.539 62.100 0.090 0.000 1.144 43 T CB -0.261 68.645 68.868 0.063 0.000 0.864 43 T HN 0.654 nan 8.240 nan 0.000 0.444 44 E N 0.933 121.112 120.200 -0.035 0.000 2.153 44 E HA -0.051 4.293 4.350 -0.009 0.000 0.194 44 E C 2.431 178.942 176.600 -0.148 0.000 0.988 44 E CA 0.790 57.150 56.400 -0.066 0.000 0.811 44 E CB -0.123 29.536 29.700 -0.068 0.000 0.746 44 E HN 0.441 nan 8.360 nan 0.000 0.466 45 R N -0.696 119.623 120.500 -0.303 0.000 2.075 45 R HA -0.115 4.219 4.340 -0.009 0.000 0.232 45 R C 2.269 178.339 176.300 -0.384 0.000 1.126 45 R CA 1.178 56.934 56.100 -0.573 0.000 0.963 45 R CB -0.254 29.456 30.300 -0.984 0.000 0.858 45 R HN 0.278 nan 8.270 nan 0.000 0.435 46 Y N -0.015 120.181 120.300 -0.172 0.000 2.263 46 Y HA -0.114 4.431 4.550 -0.009 0.000 0.292 46 Y C 2.641 178.509 175.900 -0.053 0.000 1.130 46 Y CA 0.956 58.997 58.100 -0.098 0.000 1.179 46 Y CB -0.057 38.347 38.460 -0.092 0.000 0.998 46 Y HN -0.018 nan 8.280 nan 0.000 0.532 47 R N 0.427 120.982 120.500 0.091 0.000 2.091 47 R HA -0.191 4.144 4.340 -0.009 0.000 0.238 47 R C 2.282 178.609 176.300 0.044 0.000 1.136 47 R CA 1.289 57.422 56.100 0.055 0.000 0.959 47 R CB -0.398 29.922 30.300 0.033 0.000 0.856 47 R HN 0.327 nan 8.270 nan 0.000 0.437 48 A N 1.093 123.922 122.820 0.015 0.000 2.015 48 A HA -0.078 4.237 4.320 -0.009 0.000 0.219 48 A C 1.946 179.578 177.584 0.081 0.000 1.163 48 A CA 1.207 53.267 52.037 0.038 0.000 0.646 48 A CB -0.416 18.552 19.000 -0.052 0.000 0.806 48 A HN 0.573 nan 8.150 nan 0.000 0.448 49 I N -5.130 115.483 120.570 0.072 0.000 3.883 49 I HA 0.508 4.672 4.170 -0.009 0.000 0.326 49 I C 1.074 177.241 176.117 0.082 0.000 1.283 49 I CA 0.584 61.937 61.300 0.088 0.000 1.161 49 I CB 0.108 38.160 38.000 0.087 0.000 1.012 49 I HN 0.280 nan 8.210 nan 0.000 0.421 50 G N 0.641 109.486 108.800 0.077 0.000 2.134 50 G HA2 0.129 4.084 3.960 -0.009 0.000 0.209 50 G HA3 0.129 4.084 3.960 -0.009 0.000 0.209 50 G C 0.546 175.486 174.900 0.067 0.000 0.993 50 G CA -0.230 44.909 45.100 0.065 0.000 0.669 50 G HN 1.580 nan 8.290 nan 0.000 0.519 51 G N -1.743 107.111 108.800 0.091 0.000 2.555 51 G HA2 0.147 4.101 3.960 -0.009 0.000 0.686 51 G HA3 0.147 4.101 3.960 -0.009 0.000 0.686 51 G C 0.571 175.514 174.900 0.072 0.000 1.275 51 G CA -0.093 45.050 45.100 0.072 0.000 0.871 51 G HN 0.893 nan 8.290 nan 0.000 0.603 52 I N 0.607 121.158 120.570 -0.031 0.000 2.585 52 I HA -0.035 4.129 4.170 -0.009 0.000 0.254 52 I C 2.929 179.009 176.117 -0.062 0.000 1.129 52 I CA 1.602 62.814 61.300 -0.146 0.000 1.455 52 I CB -0.222 37.561 38.000 -0.362 0.000 1.111 52 I HN 0.771 nan 8.210 nan 0.000 0.433 53 S N 1.944 117.627 115.700 -0.028 0.000 2.393 53 S HA -0.201 4.263 4.470 -0.009 0.000 0.235 53 S C -0.113 174.507 174.600 0.033 0.000 1.061 53 S CA 2.299 60.504 58.200 0.009 0.000 1.129 53 S CB -1.443 61.764 63.200 0.012 0.000 1.011 53 S HN 0.190 nan 8.310 nan 0.000 0.436 54 P HA 0.031 nan 4.420 nan 0.000 0.218 54 P C 1.354 178.693 177.300 0.066 0.000 1.149 54 P CA 0.675 63.805 63.100 0.049 0.000 0.817 54 P CB -0.106 31.622 31.700 0.047 0.000 0.785 55 L N -0.586 120.689 121.223 0.086 0.000 2.109 55 L HA -0.037 4.298 4.340 -0.009 0.000 0.207 55 L C 2.404 179.382 176.870 0.180 0.000 1.086 55 L CA 1.664 56.597 54.840 0.154 0.000 0.760 55 L CB -1.739 40.453 42.059 0.221 0.000 0.910 55 L HN -0.103 nan 8.230 nan 0.000 0.437 56 A N -1.590 121.290 122.820 0.100 0.000 2.067 56 A HA -0.146 4.168 4.320 -0.009 0.000 0.219 56 A C 2.291 179.985 177.584 0.183 0.000 1.158 56 A CA 1.966 54.068 52.037 0.109 0.000 0.661 56 A CB -0.766 18.323 19.000 0.147 0.000 0.801 56 A HN 0.421 nan 8.150 nan 0.000 0.452 57 T N 0.031 114.669 114.554 0.140 0.000 3.014 57 T HA 0.056 4.401 4.350 -0.009 0.000 0.263 57 T C 1.698 176.467 174.700 0.114 0.000 1.078 57 T CA 1.062 63.231 62.100 0.114 0.000 1.135 57 T CB -0.298 68.615 68.868 0.075 0.000 0.895 57 T HN 0.472 nan 8.240 nan 0.000 0.480 58 I N 1.313 121.957 120.570 0.123 0.000 2.142 58 I HA -0.164 4.001 4.170 -0.009 0.000 0.240 58 I C 2.725 178.925 176.117 0.139 0.000 1.078 58 I CA 1.118 62.477 61.300 0.099 0.000 1.343 58 I CB -0.876 37.136 38.000 0.020 0.000 1.046 58 I HN 0.175 nan 8.210 nan 0.000 0.405 59 T N 1.379 116.056 114.554 0.204 0.000 2.684 59 T HA -0.185 4.160 4.350 -0.009 0.000 0.267 59 T C 1.882 176.662 174.700 0.134 0.000 1.036 59 T CA 1.457 63.676 62.100 0.200 0.000 1.148 59 T CB -0.372 68.634 68.868 0.230 0.000 0.863 59 T HN 0.149 nan 8.240 nan 0.000 0.436 60 L N 1.223 122.520 121.223 0.123 0.000 2.083 60 L HA 0.023 4.358 4.340 -0.009 0.000 0.209 60 L C 2.361 179.263 176.870 0.053 0.000 1.083 60 L CA 1.726 56.615 54.840 0.081 0.000 0.752 60 L CB -0.625 41.481 42.059 0.078 0.000 0.899 60 L HN 0.224 nan 8.230 nan 0.000 0.433 61 E N -1.002 119.233 120.200 0.059 0.000 2.153 61 E HA -0.242 4.102 4.350 -0.009 0.000 0.194 61 E C 2.050 178.670 176.600 0.034 0.000 0.988 61 E CA 1.144 57.568 56.400 0.039 0.000 0.811 61 E CB 0.076 29.803 29.700 0.044 0.000 0.746 61 E HN 0.672 nan 8.360 nan 0.000 0.466 62 Q N -0.056 119.779 119.800 0.058 0.000 2.016 62 Q HA -0.137 4.198 4.340 -0.009 0.000 0.200 62 Q C 2.211 178.202 176.000 -0.014 0.000 0.978 62 Q CA 1.435 57.266 55.803 0.046 0.000 0.833 62 Q CB -0.167 28.641 28.738 0.116 0.000 0.895 62 Q HN 0.196 nan 8.270 nan 0.000 0.427 63 A N 1.175 123.997 122.820 0.004 0.000 1.877 63 A HA -0.195 4.120 4.320 -0.009 0.000 0.216 63 A C 2.043 179.601 177.584 -0.044 0.000 1.186 63 A CA 1.341 53.365 52.037 -0.022 0.000 0.620 63 A CB -0.286 18.720 19.000 0.010 0.000 0.822 63 A HN 0.037 nan 8.150 nan 0.000 0.443 64 K N 0.119 120.502 120.400 -0.029 0.000 2.057 64 K HA -0.051 4.264 4.320 -0.009 0.000 0.206 64 K C 1.901 178.469 176.600 -0.053 0.000 1.050 64 K CA 1.536 57.798 56.287 -0.041 0.000 0.935 64 K CB -0.327 32.158 32.500 -0.026 0.000 0.715 64 K HN 0.558 nan 8.250 nan 0.000 0.439 65 K N 0.497 120.867 120.400 -0.049 0.000 2.148 65 K HA -0.105 4.209 4.320 -0.009 0.000 0.204 65 K C 2.026 178.569 176.600 -0.096 0.000 1.050 65 K CA 0.657 56.908 56.287 -0.059 0.000 0.942 65 K CB -0.143 32.332 32.500 -0.042 0.000 0.724 65 K HN -0.022 nan 8.250 nan 0.000 0.446 66 L N 1.787 122.935 121.223 -0.124 0.000 2.056 66 L HA -0.142 4.193 4.340 -0.009 0.000 0.207 66 L C 2.254 179.020 176.870 -0.173 0.000 1.078 66 L CA 1.764 56.496 54.840 -0.179 0.000 0.749 66 L CB -0.404 41.522 42.059 -0.222 0.000 0.901 66 L HN 0.164 nan 8.230 nan 0.000 0.433 67 E N -0.171 119.950 120.200 -0.133 0.000 2.049 67 E HA -0.339 4.006 4.350 -0.009 0.000 0.198 67 E C 2.276 178.813 176.600 -0.105 0.000 1.007 67 E CA 1.833 58.164 56.400 -0.115 0.000 0.809 67 E CB -0.231 29.416 29.700 -0.088 0.000 0.749 67 E HN 0.545 nan 8.360 nan 0.000 0.450 68 K N 0.167 120.514 120.400 -0.090 0.000 2.097 68 K HA -0.223 4.091 4.320 -0.009 0.000 0.206 68 K C 2.354 178.907 176.600 -0.077 0.000 1.049 68 K CA 1.467 57.710 56.287 -0.073 0.000 0.933 68 K CB -0.067 32.397 32.500 -0.059 0.000 0.717 68 K HN -0.074 nan 8.250 nan 0.000 0.442 69 R N 0.880 121.321 120.500 -0.099 0.000 2.090 69 R HA 0.041 4.376 4.340 -0.009 0.000 0.228 69 R C 2.163 178.395 176.300 -0.114 0.000 1.110 69 R CA 1.037 57.076 56.100 -0.101 0.000 0.973 69 R CB -0.465 29.765 30.300 -0.116 0.000 0.869 69 R HN 0.218 nan 8.270 nan 0.000 0.440 70 L N 0.643 121.767 121.223 -0.165 0.000 2.083 70 L HA -0.164 4.171 4.340 -0.009 0.000 0.209 70 L C 1.079 177.917 176.870 -0.053 0.000 1.083 70 L CA 1.281 55.996 54.840 -0.208 0.000 0.752 70 L CB -0.365 41.407 42.059 -0.477 0.000 0.899 70 L HN 0.242 nan 8.230 nan 0.000 0.433 71 N N -0.562 118.125 118.700 -0.021 0.000 2.449 71 N HA -0.072 4.663 4.740 -0.009 0.000 0.191 71 N C 1.190 176.694 175.510 -0.010 0.000 1.161 71 N CA 0.515 53.575 53.050 0.016 0.000 0.863 71 N CB 0.293 38.772 38.487 -0.013 0.000 0.980 71 N HN 0.482 nan 8.380 nan 0.000 0.458 72 E N -0.507 119.677 120.200 -0.026 0.000 2.332 72 E HA 0.002 4.346 4.350 -0.009 0.000 0.202 72 E C 1.741 178.327 176.600 -0.024 0.000 0.877 72 E CA 0.155 56.539 56.400 -0.027 0.000 0.979 72 E CB 0.516 30.195 29.700 -0.036 0.000 0.969 72 E HN 0.173 nan 8.360 nan 0.000 0.495 73 V N 0.106 120.002 119.914 -0.031 0.000 2.809 73 V HA -0.086 4.029 4.120 -0.009 0.000 0.256 73 V C 0.404 176.491 176.094 -0.011 0.000 1.080 73 V CA 0.699 62.983 62.300 -0.028 0.000 1.102 73 V CB -0.562 31.234 31.823 -0.045 0.000 0.705 73 V HN 0.127 nan 8.190 nan 0.000 0.475 74 Q N -1.042 118.761 119.800 0.005 0.000 2.389 74 Q HA 0.718 5.053 4.340 -0.009 0.000 0.277 74 Q C -0.339 175.675 176.000 0.024 0.000 1.082 74 Q CA 0.069 55.884 55.803 0.021 0.000 0.810 74 Q CB 1.277 30.042 28.738 0.044 0.000 1.374 74 Q HN 0.221 nan 8.270 nan 0.000 0.422 75 D N 0.121 120.529 120.400 0.012 0.000 2.479 75 D HA 0.329 4.963 4.640 -0.009 0.000 0.218 75 D C 1.194 177.492 176.300 -0.004 0.000 1.177 75 D CA 0.621 54.623 54.000 0.003 0.000 0.830 75 D CB 0.185 40.983 40.800 -0.003 0.000 1.014 75 D HN 0.734 nan 8.370 nan 0.000 0.503 76 E N -0.415 119.785 120.200 -0.000 0.000 2.051 76 E HA 0.355 4.700 4.350 -0.009 0.000 0.189 76 E C 1.251 177.824 176.600 -0.044 0.000 0.979 76 E CA 1.319 57.710 56.400 -0.015 0.000 0.803 76 E CB -0.142 29.554 29.700 -0.007 0.000 0.761 76 E HN 0.524 nan 8.360 nan 0.000 0.451 77 V N 0.285 120.160 119.914 -0.064 0.000 2.864 77 V HA 0.481 4.596 4.120 -0.009 0.000 0.314 77 V C -0.488 175.499 176.094 -0.179 0.000 1.073 77 V CA -0.934 61.257 62.300 -0.182 0.000 0.956 77 V CB 1.959 33.543 31.823 -0.399 0.000 1.023 77 V HN 0.491 nan 8.190 nan 0.000 0.435 78 E N 1.777 121.854 120.200 -0.205 0.000 2.073 78 E HA 0.387 4.731 4.350 -0.009 0.000 0.269 78 E C -1.700 174.723 176.600 -0.296 0.000 0.917 78 E CA -0.491 55.799 56.400 -0.184 0.000 0.757 78 E CB 0.717 30.367 29.700 -0.083 0.000 1.111 78 E HN 0.631 nan 8.360 nan 0.000 0.410 79 Y N 2.977 123.152 120.300 -0.208 0.000 2.316 79 Y HA 0.189 4.733 4.550 -0.009 0.000 0.331 79 Y C 0.247 175.949 175.900 -0.331 0.000 1.083 79 Y CA -0.253 57.756 58.100 -0.153 0.000 1.206 79 Y CB 0.900 39.302 38.460 -0.096 0.000 1.195 79 Y HN 0.427 nan 8.280 nan 0.000 0.497 80 H N 4.661 123.812 119.070 0.136 0.000 2.646 80 H HA 0.211 4.761 4.556 -0.009 0.000 0.328 80 H C -0.459 174.844 175.328 -0.041 0.000 0.998 80 H CA -0.703 55.354 56.048 0.015 0.000 1.225 80 H CB 1.617 31.405 29.762 0.045 0.000 1.457 80 H HN 0.531 nan 8.280 nan 0.000 0.505 81 M N 4.011 123.555 119.600 -0.094 0.000 2.211 81 M HA 0.212 4.687 4.480 -0.009 0.000 0.356 81 M C -1.590 174.498 176.300 -0.353 0.000 1.216 81 M CA -0.171 55.067 55.300 -0.102 0.000 1.134 81 M CB -0.021 32.534 32.600 -0.076 0.000 1.564 81 M HN 0.538 nan 8.290 nan 0.000 0.463 82 Y N 4.436 124.781 120.300 0.076 0.000 2.391 82 Y HA 0.458 5.003 4.550 -0.008 0.000 0.341 82 Y C -0.670 175.264 175.900 0.057 0.000 0.965 82 Y CA -0.966 57.174 58.100 0.066 0.000 1.067 82 Y CB 1.695 40.198 38.460 0.072 0.000 1.199 82 Y HN 0.621 nan 8.280 nan 0.000 0.450 83 L N 3.160 124.487 121.223 0.172 0.000 2.276 83 L HA 0.819 5.153 4.340 -0.009 0.000 0.286 83 L C 0.105 177.052 176.870 0.127 0.000 1.061 83 L CA 0.025 54.938 54.840 0.122 0.000 0.807 83 L CB 0.840 42.949 42.059 0.084 0.000 1.177 83 L HN 0.762 nan 8.230 nan 0.000 0.429 84 G N 6.435 115.306 108.800 0.119 0.000 2.675 84 G HA2 0.570 4.524 3.960 -0.009 0.000 0.297 84 G HA3 0.570 4.524 3.960 -0.009 0.000 0.297 84 G C -1.232 173.741 174.900 0.121 0.000 1.399 84 G CA -0.471 44.702 45.100 0.121 0.000 0.981 84 G HN 0.561 nan 8.290 nan 0.000 0.519 85 L N 1.538 122.802 121.223 0.067 0.000 2.334 85 L HA 0.488 4.823 4.340 -0.009 0.000 0.270 85 L C 1.545 178.430 176.870 0.025 0.000 1.018 85 L CA -0.949 53.920 54.840 0.048 0.000 0.811 85 L CB 2.420 44.452 42.059 -0.044 0.000 1.271 85 L HN 0.594 nan 8.230 nan 0.000 0.443 86 K N -0.217 120.163 120.400 -0.033 0.000 2.098 86 K HA -0.003 4.312 4.320 -0.009 0.000 0.203 86 K C 1.147 177.503 176.600 -0.407 0.000 1.051 86 K CA 1.052 57.171 56.287 -0.280 0.000 0.957 86 K CB 0.263 32.417 32.500 -0.577 0.000 0.738 86 K HN 0.576 nan 8.250 nan 0.000 0.447 87 H N -1.211 117.773 119.070 -0.142 0.000 2.784 87 H HA 0.337 4.887 4.556 -0.010 0.000 0.273 87 H C -0.457 174.776 175.328 -0.160 0.000 1.112 87 H CA -0.002 55.924 56.048 -0.204 0.000 1.162 87 H CB 0.763 30.329 29.762 -0.326 0.000 1.586 87 H HN 0.142 nan 8.280 nan 0.000 0.548 88 I N 1.440 121.810 120.570 -0.332 0.000 2.984 88 I HA 0.080 4.244 4.170 -0.009 0.000 0.303 88 I C -0.829 174.632 176.117 -1.094 0.000 1.381 88 I CA -0.973 60.027 61.300 -0.500 0.000 0.988 88 I CB 2.231 40.150 38.000 -0.135 0.000 1.307 88 I HN -0.055 nan 8.210 nan 0.000 0.460 89 E N 6.028 125.736 120.200 -0.819 0.000 2.392 89 E HA 0.221 4.566 4.350 -0.009 0.000 0.264 89 E C -2.650 173.852 176.600 -0.163 0.000 1.024 89 E CA -1.322 54.744 56.400 -0.557 0.000 0.903 89 E CB 0.148 29.758 29.700 -0.149 0.000 0.963 89 E HN 0.216 nan 8.360 nan 0.000 0.432 90 P HA 0.192 nan 4.420 nan 0.000 0.281 90 P C -0.919 176.293 177.300 -0.147 0.000 1.252 90 P CA -0.299 62.745 63.100 -0.094 0.000 0.778 90 P CB 0.210 31.924 31.700 0.023 0.000 0.895 91 F N 1.840 121.812 119.950 0.037 0.000 2.382 91 F HA 0.203 4.726 4.527 -0.008 0.000 0.331 91 F C 2.320 178.135 175.800 0.025 0.000 1.121 91 F CA -0.281 57.723 58.000 0.006 0.000 1.183 91 F CB 0.027 39.016 39.000 -0.018 0.000 1.207 91 F HN 0.251 nan 8.300 nan 0.000 0.555 92 I N 0.582 121.292 120.570 0.234 0.000 2.143 92 I HA -0.347 3.817 4.170 -0.009 0.000 0.245 92 I C 2.005 178.190 176.117 0.113 0.000 1.068 92 I CA 1.551 62.940 61.300 0.148 0.000 1.326 92 I CB -0.319 37.752 38.000 0.118 0.000 1.028 92 I HN 0.651 nan 8.210 nan 0.000 0.412 93 E N 0.935 121.200 120.200 0.108 0.000 2.049 93 E HA -0.243 4.102 4.350 -0.009 0.000 0.198 93 E C 1.838 178.474 176.600 0.060 0.000 1.007 93 E CA 1.746 58.177 56.400 0.052 0.000 0.809 93 E CB -0.293 29.416 29.700 0.014 0.000 0.749 93 E HN 0.494 nan 8.360 nan 0.000 0.450 94 D N -0.242 120.226 120.400 0.114 0.000 2.144 94 D HA -0.110 4.525 4.640 -0.009 0.000 0.200 94 D C 1.857 178.205 176.300 0.079 0.000 0.978 94 D CA 1.292 55.354 54.000 0.102 0.000 0.833 94 D CB -0.311 40.579 40.800 0.150 0.000 0.961 94 D HN 0.214 nan 8.370 nan 0.000 0.470 95 A N 1.050 123.928 122.820 0.097 0.000 1.908 95 A HA -0.161 4.154 4.320 -0.009 0.000 0.218 95 A C 2.559 180.118 177.584 -0.042 0.000 1.181 95 A CA 1.484 53.571 52.037 0.084 0.000 0.627 95 A CB -0.772 18.308 19.000 0.132 0.000 0.818 95 A HN 0.165 nan 8.150 nan 0.000 0.445 96 V N -0.451 119.451 119.914 -0.020 0.000 2.453 96 V HA -0.187 3.927 4.120 -0.009 0.000 0.247 96 V C 2.449 178.505 176.094 -0.064 0.000 1.048 96 V CA 2.240 64.506 62.300 -0.058 0.000 1.049 96 V CB -0.657 31.150 31.823 -0.026 0.000 0.672 96 V HN 0.425 nan 8.190 nan 0.000 0.457 97 K N 0.516 120.897 120.400 -0.032 0.000 2.026 97 K HA -0.180 4.135 4.320 -0.009 0.000 0.208 97 K C 2.211 178.809 176.600 -0.004 0.000 1.048 97 K CA 1.703 57.984 56.287 -0.010 0.000 0.929 97 K CB -0.312 32.193 32.500 0.007 0.000 0.713 97 K HN 0.570 nan 8.250 nan 0.000 0.439 98 E N -0.163 120.016 120.200 -0.035 0.000 2.072 98 E HA -0.200 4.145 4.350 -0.009 0.000 0.191 98 E C 2.023 178.501 176.600 -0.203 0.000 0.985 98 E CA 1.216 57.593 56.400 -0.038 0.000 0.801 98 E CB -0.047 29.695 29.700 0.071 0.000 0.750 98 E HN 0.217 nan 8.360 nan 0.000 0.452 99 M N -0.220 119.070 119.600 -0.517 0.000 2.106 99 M HA -0.249 4.226 4.480 -0.009 0.000 0.259 99 M C 2.195 178.349 176.300 -0.243 0.000 1.068 99 M CA 2.146 57.018 55.300 -0.713 0.000 1.100 99 M CB -0.203 31.991 32.600 -0.677 0.000 1.351 99 M HN 0.239 nan 8.290 nan 0.000 0.404 100 H N 0.173 119.126 119.070 -0.196 0.000 2.387 100 H HA -0.099 4.453 4.556 -0.008 0.000 0.299 100 H C 1.590 176.872 175.328 -0.077 0.000 1.090 100 H CA 2.192 58.175 56.048 -0.109 0.000 1.332 100 H CB 0.001 29.715 29.762 -0.080 0.000 1.386 100 H HN 0.445 nan 8.280 nan 0.000 0.516 101 N N 0.225 118.888 118.700 -0.062 0.000 2.331 101 N HA -0.103 4.632 4.740 -0.009 0.000 0.180 101 N C 0.828 176.282 175.510 -0.093 0.000 1.019 101 N CA 1.116 54.120 53.050 -0.076 0.000 0.881 101 N CB -0.003 38.488 38.487 0.006 0.000 0.972 101 N HN 0.496 nan 8.380 nan 0.000 0.435 102 D N -0.538 119.815 120.400 -0.079 0.000 2.317 102 D HA 0.089 4.724 4.640 -0.009 0.000 0.211 102 D C 1.383 177.625 176.300 -0.097 0.000 0.966 102 D CA 0.838 54.806 54.000 -0.052 0.000 0.876 102 D CB 0.125 40.941 40.800 0.027 0.000 0.927 102 D HN 0.396 nan 8.370 nan 0.000 0.519 103 G N -0.219 108.500 108.800 -0.136 0.000 2.205 103 G HA2 -0.188 3.767 3.960 -0.009 0.000 0.180 103 G HA3 -0.188 3.767 3.960 -0.009 0.000 0.180 103 G C 0.105 174.937 174.900 -0.113 0.000 1.004 103 G CA -0.496 44.524 45.100 -0.134 0.000 0.670 103 G HN 0.146 nan 8.290 nan 0.000 0.496 104 I N 1.986 122.494 120.570 -0.104 0.000 2.587 104 I HA 0.409 4.574 4.170 -0.009 0.000 0.284 104 I C 1.566 177.663 176.117 -0.033 0.000 1.134 104 I CA 1.476 62.745 61.300 -0.053 0.000 1.410 104 I CB 0.218 38.200 38.000 -0.030 0.000 1.392 104 I HN 0.503 nan 8.210 nan 0.000 0.545 105 Q N 5.065 124.862 119.800 -0.005 0.000 2.378 105 Q HA 0.126 4.461 4.340 -0.009 0.000 0.216 105 Q C 0.179 176.218 176.000 0.064 0.000 0.892 105 Q CA 0.481 56.296 55.803 0.019 0.000 0.931 105 Q CB 0.470 29.213 28.738 0.009 0.000 1.086 105 Q HN 0.685 nan 8.270 nan 0.000 0.528 106 D N -1.125 119.324 120.400 0.082 0.000 2.936 106 D HA 0.668 5.302 4.640 -0.009 0.000 0.238 106 D C -1.378 175.021 176.300 0.165 0.000 1.248 106 D CA -0.000 54.098 54.000 0.164 0.000 0.903 106 D CB 1.799 42.690 40.800 0.151 0.000 1.544 106 D HN 0.411 nan 8.370 nan 0.000 0.543 107 A N 2.027 124.987 122.820 0.234 0.000 2.413 107 A HA 0.769 5.084 4.320 -0.009 0.000 0.307 107 A C -0.895 176.861 177.584 0.288 0.000 1.087 107 A CA -0.589 51.579 52.037 0.218 0.000 0.750 107 A CB 1.160 20.253 19.000 0.155 0.000 1.296 107 A HN 0.458 nan 8.150 nan 0.000 0.423 108 I N 1.324 122.032 120.570 0.230 0.000 2.354 108 I HA 0.518 4.683 4.170 -0.009 0.000 0.292 108 I C 0.580 176.790 176.117 0.156 0.000 0.989 108 I CA 0.192 61.614 61.300 0.202 0.000 1.188 108 I CB 1.853 39.958 38.000 0.175 0.000 1.342 108 I HN 0.687 nan 8.210 nan 0.000 0.457 109 A N 7.212 130.117 122.820 0.142 0.000 2.252 109 A HA 0.703 5.018 4.320 -0.009 0.000 0.309 109 A C -0.946 176.694 177.584 0.094 0.000 1.285 109 A CA -0.423 51.681 52.037 0.112 0.000 0.900 109 A CB 0.477 19.542 19.000 0.109 0.000 1.157 109 A HN 0.622 nan 8.150 nan 0.000 0.536 110 L N 4.272 125.531 121.223 0.061 0.000 2.305 110 L HA 0.622 4.957 4.340 -0.009 0.000 0.284 110 L C -0.747 176.149 176.870 0.044 0.000 1.013 110 L CA -0.241 54.625 54.840 0.045 0.000 0.819 110 L CB 1.807 43.831 42.059 -0.057 0.000 1.227 110 L HN 0.401 nan 8.230 nan 0.000 0.417 111 V N 6.455 126.429 119.914 0.100 0.000 2.439 111 V HA 0.247 4.362 4.120 -0.009 0.000 0.282 111 V C 0.697 176.895 176.094 0.173 0.000 1.039 111 V CA -0.522 61.760 62.300 -0.030 0.000 0.913 111 V CB 1.504 33.248 31.823 -0.131 0.000 0.983 111 V HN 0.629 nan 8.190 nan 0.000 0.460 112 L N 4.934 126.210 121.223 0.088 0.000 2.672 112 L HA 0.507 4.842 4.340 -0.009 0.000 0.238 112 L C 0.467 177.522 176.870 0.309 0.000 1.392 112 L CA 0.200 55.221 54.840 0.301 0.000 1.238 112 L CB -0.446 41.759 42.059 0.243 0.000 1.548 112 L HN 0.811 nan 8.230 nan 0.000 0.423 113 A N 0.909 123.884 122.820 0.259 0.000 2.513 113 A HA 0.583 4.898 4.320 -0.009 0.000 0.296 113 A C -2.259 175.054 177.584 -0.452 0.000 1.052 113 A CA -0.793 51.258 52.037 0.023 0.000 0.714 113 A CB 1.457 20.468 19.000 0.018 0.000 1.279 113 A HN 0.070 nan 8.150 nan 0.000 0.397 114 P HA 0.001 nan 4.420 nan 0.000 0.231 114 P C 0.080 176.701 177.300 -1.132 0.000 1.168 114 P CA 1.111 63.010 63.100 -2.001 0.000 0.779 114 P CB -0.006 30.520 31.700 -1.956 0.000 0.844 115 H N -1.513 117.358 119.070 -0.331 0.000 2.479 115 H HA 0.330 4.880 4.556 -0.009 0.000 0.335 115 H C -0.534 174.811 175.328 0.028 0.000 1.142 115 H CA -0.742 55.264 56.048 -0.070 0.000 1.234 115 H CB 0.490 30.320 29.762 0.113 0.000 1.503 115 H HN -0.070 nan 8.280 nan 0.000 0.510 116 Y N 2.194 122.573 120.300 0.131 0.000 2.359 116 Y HA 0.329 4.873 4.550 -0.010 0.000 0.330 116 Y C -0.210 175.735 175.900 0.075 0.000 1.143 116 Y CA -0.081 58.076 58.100 0.095 0.000 1.318 116 Y CB 0.531 39.061 38.460 0.116 0.000 1.234 116 Y HN 0.716 nan 8.280 nan 0.000 0.522 117 S N 1.901 117.217 115.700 -0.641 0.000 2.537 117 S HA 0.210 4.674 4.470 -0.009 0.000 0.270 117 S C 0.468 174.675 174.600 -0.655 0.000 1.142 117 S CA -0.268 57.608 58.200 -0.539 0.000 0.870 117 S CB 1.026 63.872 63.200 -0.589 0.000 1.112 117 S HN 0.875 nan 8.310 nan 0.000 0.466 118 T N 0.296 114.643 114.554 -0.344 0.000 2.720 118 T HA -0.170 4.175 4.350 -0.009 0.000 0.268 118 T C 1.497 176.116 174.700 -0.136 0.000 1.037 118 T CA 1.699 63.680 62.100 -0.199 0.000 1.144 118 T CB -0.939 67.909 68.868 -0.033 0.000 0.864 118 T HN 0.739 nan 8.240 nan 0.000 0.444 119 F N 2.335 122.150 119.950 -0.225 0.000 2.120 119 F HA -0.101 4.419 4.527 -0.012 0.000 0.300 119 F C 2.683 178.377 175.800 -0.177 0.000 1.095 119 F CA 1.522 59.411 58.000 -0.184 0.000 1.249 119 F CB -0.941 37.954 39.000 -0.176 0.000 0.995 119 F HN 0.277 nan 8.300 nan 0.000 0.480 120 S N -0.364 115.082 115.700 -0.423 0.000 2.355 120 S HA -0.129 4.336 4.470 -0.009 0.000 0.222 120 S C 2.113 176.590 174.600 -0.204 0.000 1.031 120 S CA 1.513 59.518 58.200 -0.326 0.000 0.993 120 S CB -0.809 62.304 63.200 -0.145 0.000 0.859 120 S HN 0.221 nan 8.310 nan 0.000 0.453 121 V N 3.504 123.271 119.914 -0.246 0.000 2.295 121 V HA -0.194 3.920 4.120 -0.009 0.000 0.246 121 V C 2.565 178.587 176.094 -0.121 0.000 1.049 121 V CA 2.261 64.478 62.300 -0.137 0.000 1.024 121 V CB -0.834 30.904 31.823 -0.141 0.000 0.648 121 V HN 0.734 nan 8.190 nan 0.000 0.447 122 K N 0.261 120.562 120.400 -0.165 0.000 2.097 122 K HA -0.142 4.173 4.320 -0.009 0.000 0.206 122 K C 2.127 178.592 176.600 -0.224 0.000 1.049 122 K CA 2.083 58.284 56.287 -0.144 0.000 0.933 122 K CB -0.497 31.944 32.500 -0.098 0.000 0.717 122 K HN 0.362 nan 8.250 nan 0.000 0.442 123 S N -0.129 115.315 115.700 -0.427 0.000 2.368 123 S HA -0.041 4.424 4.470 -0.009 0.000 0.224 123 S C 1.202 175.456 174.600 -0.577 0.000 1.029 123 S CA 1.060 58.861 58.200 -0.665 0.000 0.988 123 S CB -0.291 62.144 63.200 -1.274 0.000 0.838 123 S HN 0.370 nan 8.310 nan 0.000 0.462 124 Y N -0.088 120.120 120.300 -0.153 0.000 2.610 124 Y HA 0.281 4.827 4.550 -0.006 0.000 0.234 124 Y C 2.406 178.282 175.900 -0.040 0.000 1.050 124 Y CA -0.325 57.727 58.100 -0.080 0.000 1.381 124 Y CB -1.011 37.411 38.460 -0.064 0.000 1.187 124 Y HN -0.117 nan 8.280 nan 0.000 0.495 125 V N 0.397 120.406 119.914 0.159 0.000 2.332 125 V HA -0.236 3.879 4.120 -0.009 0.000 0.248 125 V C 2.350 178.470 176.094 0.044 0.000 1.055 125 V CA 2.239 64.595 62.300 0.094 0.000 1.038 125 V CB -1.461 30.420 31.823 0.097 0.000 0.651 125 V HN 0.692 nan 8.190 nan 0.000 0.450 126 G N -0.379 108.431 108.800 0.016 0.000 2.408 126 G HA2 -0.289 3.665 3.960 -0.009 0.000 0.217 126 G HA3 -0.289 3.665 3.960 -0.009 0.000 0.217 126 G C 1.678 176.566 174.900 -0.020 0.000 1.150 126 G CA 0.914 46.009 45.100 -0.008 0.000 0.776 126 G HN 0.436 nan 8.290 nan 0.000 0.542 127 R N 0.870 121.351 120.500 -0.031 0.000 2.066 127 R HA 0.148 4.483 4.340 -0.009 0.000 0.232 127 R C 2.812 179.105 176.300 -0.012 0.000 1.131 127 R CA 1.750 57.829 56.100 -0.035 0.000 0.955 127 R CB -0.721 29.545 30.300 -0.057 0.000 0.851 127 R HN 0.213 nan 8.270 nan 0.000 0.432 128 A N 0.313 123.141 122.820 0.013 0.000 1.902 128 A HA -0.210 4.105 4.320 -0.009 0.000 0.217 128 A C 2.080 179.662 177.584 -0.002 0.000 1.181 128 A CA 1.659 53.707 52.037 0.019 0.000 0.623 128 A CB -0.571 18.458 19.000 0.049 0.000 0.818 128 A HN 0.537 nan 8.150 nan 0.000 0.443 129 Q N -1.249 118.549 119.800 -0.004 0.000 2.224 129 Q HA -0.110 4.224 4.340 -0.009 0.000 0.203 129 Q C 2.259 178.242 176.000 -0.027 0.000 0.970 129 Q CA 1.564 57.355 55.803 -0.020 0.000 0.865 129 Q CB -0.250 28.478 28.738 -0.017 0.000 0.922 129 Q HN 0.876 nan 8.270 nan 0.000 0.445 130 E N 1.013 121.198 120.200 -0.026 0.000 2.122 130 E HA -0.161 4.183 4.350 -0.009 0.000 0.190 130 E C 1.624 178.199 176.600 -0.041 0.000 0.977 130 E CA 1.156 57.536 56.400 -0.032 0.000 0.820 130 E CB -0.256 29.425 29.700 -0.032 0.000 0.770 130 E HN 0.243 nan 8.360 nan 0.000 0.462 131 E N 0.034 120.211 120.200 -0.039 0.000 2.152 131 E HA 0.123 4.468 4.350 -0.009 0.000 0.192 131 E C 2.067 178.625 176.600 -0.070 0.000 0.983 131 E CA 1.153 57.523 56.400 -0.051 0.000 0.818 131 E CB -0.221 29.456 29.700 -0.038 0.000 0.758 131 E HN 0.476 nan 8.360 nan 0.000 0.467 132 A N 0.965 123.750 122.820 -0.059 0.000 2.014 132 A HA -0.156 4.159 4.320 -0.009 0.000 0.218 132 A C 1.980 179.520 177.584 -0.072 0.000 1.163 132 A CA 1.424 53.421 52.037 -0.067 0.000 0.652 132 A CB -0.597 18.378 19.000 -0.042 0.000 0.808 132 A HN 0.465 nan 8.150 nan 0.000 0.449 133 E N 0.325 120.490 120.200 -0.059 0.000 2.152 133 E HA -0.165 4.180 4.350 -0.009 0.000 0.192 133 E C 1.650 178.212 176.600 -0.062 0.000 0.983 133 E CA 1.139 57.508 56.400 -0.051 0.000 0.818 133 E CB -0.287 29.389 29.700 -0.039 0.000 0.758 133 E HN 0.559 nan 8.360 nan 0.000 0.467 134 K N 0.493 120.848 120.400 -0.074 0.000 2.097 134 K HA -0.020 4.294 4.320 -0.009 0.000 0.205 134 K C 2.171 178.702 176.600 -0.116 0.000 1.050 134 K CA 1.116 57.354 56.287 -0.081 0.000 0.938 134 K CB 0.009 32.463 32.500 -0.078 0.000 0.718 134 K HN 0.179 nan 8.250 nan 0.000 0.442 135 L N -0.208 120.907 121.223 -0.180 0.000 2.249 135 L HA 0.089 4.423 4.340 -0.009 0.000 0.207 135 L C 0.860 177.591 176.870 -0.232 0.000 1.090 135 L CA 0.275 54.919 54.840 -0.326 0.000 0.802 135 L CB -0.275 41.402 42.059 -0.636 0.000 0.947 135 L HN 0.331 nan 8.230 nan 0.000 0.453 136 G N 0.284 109.012 108.800 -0.120 0.000 2.755 136 G HA2 -0.273 3.682 3.960 -0.009 0.000 0.686 136 G HA3 -0.273 3.682 3.960 -0.009 0.000 0.686 136 G C -0.046 174.891 174.900 0.062 0.000 1.427 136 G CA -0.269 44.817 45.100 -0.023 0.000 0.873 136 G HN 0.481 nan 8.290 nan 0.000 0.580 137 N N -2.611 116.124 118.700 0.057 0.000 2.754 137 N HA -0.058 4.677 4.740 -0.009 0.000 0.248 137 N C -0.323 175.240 175.510 0.088 0.000 1.093 137 N CA 1.582 54.676 53.050 0.074 0.000 0.699 137 N CB -0.910 37.629 38.487 0.086 0.000 1.016 137 N HN 1.726 nan 8.380 nan 0.000 0.552 138 L N -0.715 120.546 121.223 0.063 0.000 2.580 138 L HA 0.491 4.826 4.340 -0.009 0.000 0.266 138 L C -0.972 175.900 176.870 0.003 0.000 0.955 138 L CA -0.172 54.701 54.840 0.055 0.000 0.886 138 L CB 1.855 43.974 42.059 0.100 0.000 1.263 138 L HN 0.074 nan 8.230 nan 0.000 0.406 139 T N 6.288 120.836 114.554 -0.010 0.000 2.767 139 T HA 0.638 4.982 4.350 -0.009 0.000 0.284 139 T C 0.083 174.660 174.700 -0.206 0.000 0.973 139 T CA -0.069 61.951 62.100 -0.132 0.000 0.996 139 T CB 0.784 69.557 68.868 -0.158 0.000 0.927 139 T HN 0.442 nan 8.240 nan 0.000 0.456 140 I N 3.607 124.036 120.570 -0.234 0.000 2.321 140 I HA 0.286 4.450 4.170 -0.009 0.000 0.291 140 I C -0.334 175.639 176.117 -0.239 0.000 0.998 140 I CA -0.852 60.366 61.300 -0.136 0.000 1.227 140 I CB 0.830 38.813 38.000 -0.029 0.000 1.368 140 I HN 0.657 nan 8.210 nan 0.000 0.466 141 H N 4.313 123.420 119.070 0.062 0.000 2.623 141 H HA 0.450 5.001 4.556 -0.008 0.000 0.299 141 H C 0.468 175.842 175.328 0.076 0.000 1.052 141 H CA -0.391 55.696 56.048 0.065 0.000 1.231 141 H CB 1.162 30.962 29.762 0.063 0.000 1.389 141 H HN 0.718 nan 8.280 nan 0.000 0.469 142 G N 2.733 111.625 108.800 0.154 0.000 2.395 142 G HA2 0.432 4.386 3.960 -0.009 0.000 0.283 142 G HA3 0.432 4.386 3.960 -0.009 0.000 0.283 142 G C -0.266 174.729 174.900 0.158 0.000 1.178 142 G CA -0.645 44.540 45.100 0.142 0.000 0.837 142 G HN 0.607 nan 8.290 nan 0.000 0.518 143 I N 2.059 122.727 120.570 0.164 0.000 2.304 143 I HA 0.123 4.288 4.170 -0.009 0.000 0.291 143 I C 0.403 176.654 176.117 0.224 0.000 1.018 143 I CA -0.525 60.888 61.300 0.189 0.000 1.260 143 I CB 1.671 39.791 38.000 0.200 0.000 1.390 143 I HN 0.431 nan 8.210 nan 0.000 0.475 144 D N 3.013 123.550 120.400 0.228 0.000 2.117 144 D HA -0.064 4.571 4.640 -0.009 0.000 0.198 144 D C 0.652 177.133 176.300 0.300 0.000 0.982 144 D CA 1.304 55.483 54.000 0.298 0.000 0.828 144 D CB 0.277 41.223 40.800 0.243 0.000 0.967 144 D HN 0.632 nan 8.370 nan 0.000 0.464 145 S N -1.608 114.238 115.700 0.242 0.000 2.615 145 S HA 0.446 4.911 4.470 -0.009 0.000 0.268 145 S C -1.340 173.361 174.600 0.168 0.000 1.146 145 S CA -0.927 57.354 58.200 0.135 0.000 0.818 145 S CB 0.361 63.730 63.200 0.282 0.000 1.111 145 S HN 0.354 nan 8.310 nan 0.000 0.465 146 W N 0.284 121.598 121.300 0.022 0.000 1.197 146 W HA 0.192 4.847 4.660 -0.009 0.000 0.197 146 W C 0.381 176.765 176.519 -0.225 0.000 0.758 146 W CA -0.173 57.108 57.345 -0.108 0.000 1.092 146 W CB -1.411 27.976 29.460 -0.122 0.000 0.854 146 W HN 0.931 nan 8.180 nan 0.000 0.413 147 Y N 1.736 121.786 120.300 -0.417 0.000 2.483 147 Y HA 0.117 4.662 4.550 -0.009 0.000 0.291 147 Y C 1.650 177.675 175.900 0.209 0.000 1.143 147 Y CA 1.538 59.426 58.100 -0.354 0.000 1.289 147 Y CB -0.540 37.689 38.460 -0.385 0.000 0.983 147 Y HN -0.167 nan 8.280 nan 0.000 0.556 148 K N 0.370 120.496 120.400 -0.457 0.000 2.393 148 K HA 0.017 4.331 4.320 -0.009 0.000 0.193 148 K C 0.321 176.888 176.600 -0.056 0.000 1.026 148 K CA -0.023 56.080 56.287 -0.307 0.000 1.064 148 K CB 0.165 32.396 32.500 -0.448 0.000 0.833 148 K HN 0.123 nan 8.250 nan 0.000 0.521 149 E N 1.487 121.746 120.200 0.097 0.000 2.585 149 E HA -0.058 4.286 4.350 -0.009 0.000 0.252 149 E C -1.939 174.768 176.600 0.179 0.000 0.981 149 E CA -1.229 55.262 56.400 0.152 0.000 0.943 149 E CB 0.756 30.596 29.700 0.232 0.000 0.923 149 E HN -0.018 nan 8.360 nan 0.000 0.486 150 P HA -0.173 nan 4.420 nan 0.000 0.216 150 P C 0.802 178.173 177.300 0.118 0.000 1.153 150 P CA 1.576 64.707 63.100 0.053 0.000 0.858 150 P CB 0.267 31.972 31.700 0.009 0.000 0.789 151 K N -2.381 118.105 120.400 0.143 0.000 2.365 151 K HA -0.067 4.248 4.320 -0.009 0.000 0.199 151 K C 1.845 178.623 176.600 0.296 0.000 1.045 151 K CA 0.603 56.990 56.287 0.166 0.000 0.962 151 K CB -0.435 32.131 32.500 0.111 0.000 0.759 151 K HN 0.129 nan 8.250 nan 0.000 0.469 152 F N 1.331 121.426 119.950 0.242 0.000 2.149 152 F HA -0.037 4.485 4.527 -0.008 0.000 0.294 152 F C 1.664 177.714 175.800 0.417 0.000 1.095 152 F CA 1.054 59.291 58.000 0.395 0.000 1.276 152 F CB -0.063 39.239 39.000 0.503 0.000 1.023 152 F HN -0.173 nan 8.300 nan 0.000 0.480 153 I N 0.203 120.932 120.570 0.267 0.000 2.226 153 I HA -0.270 3.895 4.170 -0.009 0.000 0.245 153 I C 2.346 178.520 176.117 0.096 0.000 1.100 153 I CA 1.341 62.726 61.300 0.142 0.000 1.374 153 I CB -0.636 37.453 38.000 0.149 0.000 1.057 153 I HN 0.189 nan 8.210 nan 0.000 0.413 154 Q N 0.261 120.118 119.800 0.095 0.000 2.170 154 Q HA -0.251 4.084 4.340 -0.009 0.000 0.203 154 Q C 2.051 178.065 176.000 0.023 0.000 0.976 154 Q CA 1.717 57.550 55.803 0.050 0.000 0.858 154 Q CB -0.538 28.229 28.738 0.047 0.000 0.907 154 Q HN 0.609 nan 8.270 nan 0.000 0.433 155 Y N -1.368 118.897 120.300 -0.058 0.000 2.097 155 Y HA -0.253 4.292 4.550 -0.009 0.000 0.282 155 Y C 1.493 177.238 175.900 -0.258 0.000 1.152 155 Y CA 2.056 60.050 58.100 -0.177 0.000 1.136 155 Y CB -0.456 37.859 38.460 -0.242 0.000 0.975 155 Y HN 0.201 nan 8.280 nan 0.000 0.498 156 W N -0.845 120.417 121.300 -0.063 0.000 2.436 156 W HA -0.112 4.543 4.660 -0.009 0.000 0.284 156 W C 2.379 178.798 176.519 -0.168 0.000 1.225 156 W CA 1.195 58.461 57.345 -0.131 0.000 1.271 156 W CB -0.414 28.957 29.460 -0.148 0.000 1.114 156 W HN -0.117 nan 8.180 nan 0.000 0.559 157 V N 0.625 120.578 119.914 0.064 0.000 2.261 157 V HA -0.321 3.793 4.120 -0.009 0.000 0.246 157 V C 1.823 177.876 176.094 -0.070 0.000 1.047 157 V CA 2.238 64.533 62.300 -0.009 0.000 1.015 157 V CB -0.795 31.019 31.823 -0.015 0.000 0.642 157 V HN 0.065 nan 8.190 nan 0.000 0.446 158 D N 0.272 120.591 120.400 -0.134 0.000 2.144 158 D HA -0.103 4.532 4.640 -0.009 0.000 0.199 158 D C 2.187 178.363 176.300 -0.207 0.000 0.984 158 D CA 1.538 55.438 54.000 -0.166 0.000 0.834 158 D CB -0.370 40.316 40.800 -0.191 0.000 0.955 158 D HN 0.447 nan 8.370 nan 0.000 0.465 159 A N 0.675 123.296 122.820 -0.332 0.000 1.877 159 A HA -0.133 4.182 4.320 -0.009 0.000 0.216 159 A C 2.505 180.050 177.584 -0.065 0.000 1.186 159 A CA 1.233 53.096 52.037 -0.291 0.000 0.620 159 A CB -0.692 18.013 19.000 -0.491 0.000 0.822 159 A HN 0.159 nan 8.150 nan 0.000 0.443 160 V N 0.166 120.091 119.914 0.019 0.000 2.548 160 V HA -0.159 3.956 4.120 -0.009 0.000 0.249 160 V C 2.412 178.565 176.094 0.097 0.000 1.055 160 V CA 1.765 64.125 62.300 0.101 0.000 1.065 160 V CB -0.510 31.366 31.823 0.089 0.000 0.681 160 V HN 0.405 nan 8.190 nan 0.000 0.462 161 K N 0.085 120.488 120.400 0.005 0.000 2.147 161 K HA -0.112 4.202 4.320 -0.009 0.000 0.205 161 K C 2.293 178.897 176.600 0.007 0.000 1.049 161 K CA 1.552 57.839 56.287 -0.002 0.000 0.936 161 K CB -0.461 32.013 32.500 -0.043 0.000 0.722 161 K HN 0.444 nan 8.250 nan 0.000 0.446 162 S N 0.268 115.954 115.700 -0.022 0.000 2.607 162 S HA 0.088 4.553 4.470 -0.009 0.000 0.224 162 S C 1.645 176.223 174.600 -0.037 0.000 0.969 162 S CA 0.108 58.287 58.200 -0.034 0.000 0.927 162 S CB 0.015 63.182 63.200 -0.055 0.000 0.772 162 S HN 0.178 nan 8.310 nan 0.000 0.533 163 I N -0.877 119.669 120.570 -0.040 0.000 3.039 163 I HA 0.106 4.271 4.170 -0.009 0.000 0.270 163 I C 1.293 177.237 176.117 -0.289 0.000 1.150 163 I CA 0.383 61.579 61.300 -0.173 0.000 1.448 163 I CB -0.082 37.785 38.000 -0.222 0.000 1.197 163 I HN 0.237 nan 8.210 nan 0.000 0.450 164 Y N 0.771 120.954 120.300 -0.195 0.000 2.439 164 Y HA -0.100 4.445 4.550 -0.009 0.000 0.292 164 Y C 2.750 178.571 175.900 -0.132 0.000 1.130 164 Y CA 0.958 58.947 58.100 -0.185 0.000 1.254 164 Y CB -0.170 38.196 38.460 -0.157 0.000 1.000 164 Y HN 0.057 nan 8.280 nan 0.000 0.554 165 S N -0.691 115.020 115.700 0.018 0.000 2.387 165 S HA -0.104 4.361 4.470 -0.009 0.000 0.226 165 S C 2.365 176.946 174.600 -0.033 0.000 1.026 165 S CA 1.014 59.210 58.200 -0.006 0.000 0.972 165 S CB -0.678 62.515 63.200 -0.010 0.000 0.814 165 S HN 0.626 nan 8.310 nan 0.000 0.477 166 G N 1.469 110.233 108.800 -0.060 0.000 2.443 166 G HA2 -0.025 3.930 3.960 -0.009 0.000 0.219 166 G HA3 -0.025 3.930 3.960 -0.009 0.000 0.219 166 G C 0.493 175.350 174.900 -0.070 0.000 1.131 166 G CA 0.255 45.321 45.100 -0.057 0.000 0.775 166 G HN 0.365 nan 8.290 nan 0.000 0.547 167 M N 1.929 121.455 119.600 -0.124 0.000 2.238 167 M HA 0.231 4.706 4.480 -0.009 0.000 0.347 167 M C 1.018 177.285 176.300 -0.056 0.000 1.173 167 M CA -0.327 54.899 55.300 -0.123 0.000 1.147 167 M CB 1.266 33.733 32.600 -0.222 0.000 1.547 167 M HN 0.221 nan 8.290 nan 0.000 0.455 168 S N 0.968 116.646 115.700 -0.036 0.000 2.641 168 S HA 0.142 4.607 4.470 -0.009 0.000 0.261 168 S C 0.466 175.058 174.600 -0.012 0.000 1.257 168 S CA -0.703 57.487 58.200 -0.017 0.000 0.983 168 S CB 0.676 63.871 63.200 -0.008 0.000 0.990 168 S HN 0.669 nan 8.310 nan 0.000 0.572 169 D N 0.781 121.179 120.400 -0.003 0.000 2.178 169 D HA 0.039 4.673 4.640 -0.009 0.000 0.202 169 D C 2.141 178.443 176.300 0.004 0.000 0.974 169 D CA 1.519 55.520 54.000 0.002 0.000 0.841 169 D CB -0.830 39.971 40.800 0.002 0.000 0.953 169 D HN 0.643 nan 8.370 nan 0.000 0.478 170 A N 0.863 123.685 122.820 0.003 0.000 1.873 170 A HA -0.191 4.124 4.320 -0.009 0.000 0.215 170 A C 2.129 179.718 177.584 0.008 0.000 1.186 170 A CA 1.454 53.495 52.037 0.007 0.000 0.616 170 A CB -0.462 18.543 19.000 0.007 0.000 0.823 170 A HN 0.177 nan 8.150 nan 0.000 0.442 171 E N -0.580 119.619 120.200 -0.001 0.000 2.107 171 E HA -0.163 4.181 4.350 -0.009 0.000 0.191 171 E C 2.264 178.849 176.600 -0.025 0.000 0.982 171 E CA 0.723 57.118 56.400 -0.008 0.000 0.809 171 E CB -0.115 29.573 29.700 -0.019 0.000 0.756 171 E HN 0.549 nan 8.360 nan 0.000 0.459 172 R N 0.211 120.696 120.500 -0.026 0.000 2.152 172 R HA -0.170 4.165 4.340 -0.009 0.000 0.232 172 R C 2.355 178.674 176.300 0.032 0.000 1.117 172 R CA 1.700 57.802 56.100 0.004 0.000 0.981 172 R CB -0.133 30.194 30.300 0.045 0.000 0.870 172 R HN 0.199 nan 8.270 nan 0.000 0.451 173 E N 0.421 120.638 120.200 0.028 0.000 2.204 173 E HA -0.142 4.203 4.350 -0.009 0.000 0.194 173 E C 1.714 178.358 176.600 0.074 0.000 0.989 173 E CA 1.746 58.171 56.400 0.041 0.000 0.824 173 E CB -0.597 29.121 29.700 0.029 0.000 0.756 173 E HN 0.598 nan 8.360 nan 0.000 0.477 174 K N -0.226 120.215 120.400 0.069 0.000 2.493 174 K HA 0.790 5.104 4.320 -0.009 0.000 0.207 174 K C 0.638 177.297 176.600 0.098 0.000 1.033 174 K CA 0.440 56.803 56.287 0.125 0.000 1.161 174 K CB -0.189 32.358 32.500 0.078 0.000 0.873 174 K HN 0.768 nan 8.250 nan 0.000 0.491 175 A N -0.193 122.620 122.820 -0.012 0.000 2.320 175 A HA 0.851 5.166 4.320 -0.009 0.000 0.334 175 A C -0.717 176.584 177.584 -0.471 0.000 1.147 175 A CA -0.602 51.310 52.037 -0.208 0.000 0.820 175 A CB 1.769 20.701 19.000 -0.113 0.000 1.218 175 A HN 0.866 nan 8.150 nan 0.000 0.482 176 V N 2.690 122.202 119.914 -0.670 0.000 2.777 176 V HA 0.533 4.648 4.120 -0.009 0.000 0.306 176 V C -1.632 174.225 176.094 -0.395 0.000 1.112 176 V CA -0.643 61.220 62.300 -0.729 0.000 0.917 176 V CB 1.778 32.772 31.823 -1.382 0.000 1.018 176 V HN 1.078 nan 8.190 nan 0.000 0.426 177 L N 7.683 128.783 121.223 -0.206 0.000 2.290 177 L HA 0.599 4.934 4.340 -0.009 0.000 0.284 177 L C -0.553 176.234 176.870 -0.139 0.000 1.078 177 L CA 0.166 54.932 54.840 -0.123 0.000 0.815 177 L CB 1.046 43.055 42.059 -0.083 0.000 1.162 177 L HN 0.532 nan 8.230 nan 0.000 0.435 178 I N 7.162 127.624 120.570 -0.180 0.000 2.306 178 I HA 0.222 4.387 4.170 -0.009 0.000 0.288 178 I C -0.275 175.788 176.117 -0.090 0.000 1.036 178 I CA -0.460 60.771 61.300 -0.114 0.000 1.221 178 I CB 1.007 38.949 38.000 -0.097 0.000 1.385 178 I HN 0.240 nan 8.210 nan 0.000 0.472 179 V N 6.570 126.412 119.914 -0.119 0.000 2.406 179 V HA 0.446 4.561 4.120 -0.009 0.000 0.272 179 V C 0.595 176.534 176.094 -0.258 0.000 1.043 179 V CA -0.165 62.018 62.300 -0.196 0.000 0.915 179 V CB 1.045 32.747 31.823 -0.202 0.000 0.988 179 V HN 0.923 nan 8.190 nan 0.000 0.466 180 S N 3.769 119.325 115.700 -0.240 0.000 2.627 180 S HA 1.002 5.466 4.470 -0.009 0.000 0.283 180 S C -0.610 173.848 174.600 -0.237 0.000 1.127 180 S CA -0.232 57.802 58.200 -0.277 0.000 0.863 180 S CB 2.549 65.708 63.200 -0.068 0.000 1.121 180 S HN 1.405 nan 8.310 nan 0.000 0.479 181 A N 0.620 123.272 122.820 -0.280 0.000 2.602 181 A HA 0.662 4.977 4.320 -0.009 0.000 0.290 181 A C -1.022 176.689 177.584 0.212 0.000 1.114 181 A CA -0.728 51.242 52.037 -0.112 0.000 0.683 181 A CB 0.556 19.416 19.000 -0.232 0.000 1.281 181 A HN 0.982 nan 8.150 nan 0.000 0.416 182 H N 1.047 120.180 119.070 0.105 0.000 3.034 182 H HA 0.207 4.758 4.556 -0.009 0.000 0.324 182 H C 0.675 176.345 175.328 0.569 0.000 1.015 182 H CA 1.576 57.824 56.048 0.334 0.000 1.429 182 H CB 0.884 30.752 29.762 0.177 0.000 1.429 182 H HN 0.652 nan 8.280 nan 0.000 0.585 183 S N 3.882 119.986 115.700 0.674 0.000 2.585 183 S HA 0.403 4.867 4.470 -0.009 0.000 0.273 183 S C -0.073 174.940 174.600 0.687 0.000 1.339 183 S CA -0.670 57.898 58.200 0.612 0.000 1.028 183 S CB 0.313 63.768 63.200 0.426 0.000 0.906 183 S HN 0.543 nan 8.310 nan 0.000 0.528 184 L N 3.368 124.803 121.223 0.354 0.000 2.333 184 L HA 0.520 4.855 4.340 -0.009 0.000 0.263 184 L C -2.408 174.241 176.870 -0.369 0.000 1.014 184 L CA -2.796 52.055 54.840 0.018 0.000 0.820 184 L CB 2.270 44.291 42.059 -0.063 0.000 1.352 184 L HN 0.460 nan 8.230 nan 0.000 0.421 185 P HA -0.005 nan 4.420 nan 0.000 0.264 185 P C -0.083 176.951 177.300 -0.443 0.000 1.183 185 P CA 0.171 62.715 63.100 -0.928 0.000 0.763 185 P CB 0.412 31.566 31.700 -0.910 0.000 0.807 186 E N 2.402 122.407 120.200 -0.325 0.000 2.463 186 E HA -0.186 4.158 4.350 -0.009 0.000 0.201 186 E C 1.911 178.411 176.600 -0.167 0.000 1.045 186 E CA 0.950 57.222 56.400 -0.212 0.000 0.872 186 E CB -0.256 29.353 29.700 -0.152 0.000 0.797 186 E HN 0.454 nan 8.360 nan 0.000 0.538 187 K N 1.463 121.750 120.400 -0.187 0.000 2.442 187 K HA -0.061 4.253 4.320 -0.009 0.000 0.198 187 K C 1.793 178.333 176.600 -0.099 0.000 1.042 187 K CA 1.075 57.282 56.287 -0.133 0.000 0.958 187 K CB -1.003 31.412 32.500 -0.142 0.000 0.766 187 K HN 0.435 nan 8.250 nan 0.000 0.474 188 I N -2.832 117.674 120.570 -0.107 0.000 2.617 188 I HA -0.058 4.107 4.170 -0.009 0.000 0.256 188 I C 1.892 177.999 176.117 -0.017 0.000 1.167 188 I CA 0.411 61.680 61.300 -0.052 0.000 1.469 188 I CB -0.212 37.765 38.000 -0.039 0.000 1.098 188 I HN 0.001 nan 8.210 nan 0.000 0.436 189 I N 2.709 123.256 120.570 -0.038 0.000 2.179 189 I HA -0.218 3.947 4.170 -0.009 0.000 0.242 189 I C 2.992 179.103 176.117 -0.010 0.000 1.088 189 I CA 1.788 63.076 61.300 -0.021 0.000 1.357 189 I CB -1.701 36.273 38.000 -0.043 0.000 1.051 189 I HN 0.356 nan 8.210 nan 0.000 0.409 190 A N 0.129 122.936 122.820 -0.022 0.000 2.015 190 A HA -0.135 4.180 4.320 -0.009 0.000 0.219 190 A C 2.345 179.927 177.584 -0.004 0.000 1.163 190 A CA 1.135 53.164 52.037 -0.014 0.000 0.646 190 A CB -0.507 18.479 19.000 -0.023 0.000 0.806 190 A HN 0.362 nan 8.150 nan 0.000 0.448 191 M N -1.793 117.805 119.600 -0.003 0.000 2.394 191 M HA 0.043 4.517 4.480 -0.009 0.000 0.264 191 M C 1.492 177.810 176.300 0.031 0.000 1.073 191 M CA 1.225 56.531 55.300 0.010 0.000 1.111 191 M CB 0.022 32.625 32.600 0.007 0.000 1.401 191 M HN 0.677 nan 8.290 nan 0.000 0.448 192 G N 0.350 109.172 108.800 0.037 0.000 2.154 192 G HA2 -0.174 3.781 3.960 -0.009 0.000 0.186 192 G HA3 -0.174 3.781 3.960 -0.009 0.000 0.186 192 G C -0.228 174.726 174.900 0.090 0.000 1.000 192 G CA -0.184 44.947 45.100 0.052 0.000 0.664 192 G HN 0.429 nan 8.290 nan 0.000 0.513 193 D N 1.416 121.884 120.400 0.113 0.000 2.401 193 D HA 0.305 4.939 4.640 -0.009 0.000 0.254 193 D C -0.523 175.892 176.300 0.191 0.000 1.192 193 D CA -1.107 53.011 54.000 0.196 0.000 0.885 193 D CB 1.422 42.319 40.800 0.162 0.000 1.147 193 D HN 0.218 nan 8.370 nan 0.000 0.478 194 P HA -0.077 nan 4.420 nan 0.000 0.253 194 P C 1.152 178.578 177.300 0.210 0.000 1.260 194 P CA -0.064 63.135 63.100 0.165 0.000 0.800 194 P CB 0.024 31.788 31.700 0.106 0.000 1.162 195 Y N 4.271 124.657 120.300 0.144 0.000 2.030 195 Y HA -0.186 4.358 4.550 -0.009 0.000 0.272 195 Y C -0.753 175.204 175.900 0.095 0.000 1.185 195 Y CA 2.198 60.368 58.100 0.117 0.000 1.120 195 Y CB -2.201 36.330 38.460 0.118 0.000 0.955 195 Y HN 0.071 nan 8.280 nan 0.000 0.495 196 P HA -0.110 nan 4.420 nan 0.000 0.221 196 P C 0.919 178.211 177.300 -0.015 0.000 1.150 196 P CA 1.948 65.078 63.100 0.050 0.000 0.800 196 P CB -0.008 31.745 31.700 0.089 0.000 0.787 197 D N 0.219 120.612 120.400 -0.011 0.000 2.144 197 D HA -0.121 4.514 4.640 -0.009 0.000 0.200 197 D C 2.173 178.420 176.300 -0.088 0.000 0.978 197 D CA 1.017 55.004 54.000 -0.022 0.000 0.833 197 D CB -0.313 40.498 40.800 0.018 0.000 0.961 197 D HN 0.348 nan 8.370 nan 0.000 0.470 198 Q N 0.015 119.720 119.800 -0.157 0.000 2.167 198 Q HA -0.085 4.249 4.340 -0.009 0.000 0.202 198 Q C 2.192 177.936 176.000 -0.427 0.000 0.970 198 Q CA 0.424 55.992 55.803 -0.392 0.000 0.855 198 Q CB 0.021 28.444 28.738 -0.525 0.000 0.911 198 Q HN 0.172 nan 8.270 nan 0.000 0.438 199 L N 1.141 122.080 121.223 -0.473 0.000 2.109 199 L HA -0.096 4.239 4.340 -0.009 0.000 0.207 199 L C 1.559 178.252 176.870 -0.295 0.000 1.086 199 L CA 1.429 55.943 54.840 -0.544 0.000 0.760 199 L CB -0.283 41.315 42.059 -0.768 0.000 0.910 199 L HN 0.078 nan 8.230 nan 0.000 0.437 200 N N -0.071 118.508 118.700 -0.201 0.000 2.166 200 N HA -0.170 4.565 4.740 -0.009 0.000 0.186 200 N C 1.719 177.149 175.510 -0.133 0.000 1.019 200 N CA 1.363 54.344 53.050 -0.115 0.000 0.856 200 N CB -0.130 38.323 38.487 -0.057 0.000 0.993 200 N HN 0.485 nan 8.380 nan 0.000 0.426 201 E N -0.176 119.929 120.200 -0.159 0.000 2.077 201 E HA -0.088 4.257 4.350 -0.009 0.000 0.193 201 E C 1.511 177.836 176.600 -0.459 0.000 0.989 201 E CA 1.256 57.479 56.400 -0.295 0.000 0.800 201 E CB -0.067 29.608 29.700 -0.042 0.000 0.746 201 E HN 0.385 nan 8.360 nan 0.000 0.452 202 T N 1.042 115.561 114.554 -0.058 0.000 2.777 202 T HA -0.110 4.235 4.350 -0.009 0.000 0.266 202 T C 2.045 176.739 174.700 -0.010 0.000 1.040 202 T CA 1.163 63.368 62.100 0.175 0.000 1.141 202 T CB -0.213 68.894 68.868 0.399 0.000 0.868 202 T HN 0.219 nan 8.240 nan 0.000 0.444 203 A N 2.154 124.907 122.820 -0.113 0.000 1.908 203 A HA -0.189 4.126 4.320 -0.009 0.000 0.218 203 A C 2.087 179.490 177.584 -0.302 0.000 1.181 203 A CA 1.943 53.878 52.037 -0.169 0.000 0.627 203 A CB -0.779 18.180 19.000 -0.069 0.000 0.818 203 A HN 0.354 nan 8.150 nan 0.000 0.445 204 D N -1.354 118.896 120.400 -0.250 0.000 2.117 204 D HA -0.136 4.499 4.640 -0.009 0.000 0.197 204 D C 1.664 177.867 176.300 -0.162 0.000 0.987 204 D CA 1.294 55.135 54.000 -0.265 0.000 0.829 204 D CB -0.391 40.292 40.800 -0.195 0.000 0.961 204 D HN 0.561 nan 8.370 nan 0.000 0.460 205 Y N 0.499 120.764 120.300 -0.058 0.000 2.200 205 Y HA -0.017 4.528 4.550 -0.009 0.000 0.290 205 Y C 2.357 178.210 175.900 -0.079 0.000 1.137 205 Y CA 0.165 58.249 58.100 -0.028 0.000 1.163 205 Y CB -0.735 37.763 38.460 0.062 0.000 0.988 205 Y HN 0.021 nan 8.280 nan 0.000 0.518 206 I N -0.629 119.961 120.570 0.035 0.000 2.277 206 I HA -0.173 3.992 4.170 -0.009 0.000 0.243 206 I C 2.470 178.482 176.117 -0.175 0.000 1.094 206 I CA 1.119 62.390 61.300 -0.049 0.000 1.393 206 I CB -0.652 37.309 38.000 -0.065 0.000 1.078 206 I HN 0.059 nan 8.210 nan 0.000 0.417 207 A N 0.211 122.821 122.820 -0.350 0.000 2.178 207 A HA -0.164 4.151 4.320 -0.009 0.000 0.218 207 A C 2.262 179.641 177.584 -0.342 0.000 1.157 207 A CA 1.508 53.250 52.037 -0.493 0.000 0.689 207 A CB -0.426 17.922 19.000 -1.088 0.000 0.787 207 A HN 0.267 nan 8.150 nan 0.000 0.465 208 R N -1.130 119.236 120.500 -0.224 0.000 2.167 208 R HA 0.159 4.493 4.340 -0.009 0.000 0.201 208 R C 2.135 178.385 176.300 -0.083 0.000 1.024 208 R CA 1.160 57.186 56.100 -0.124 0.000 1.053 208 R CB -0.766 29.497 30.300 -0.061 0.000 0.987 208 R HN 0.338 nan 8.270 nan 0.000 0.493 209 G N -0.373 108.388 108.800 -0.064 0.000 2.408 209 G HA2 -0.178 3.776 3.960 -0.009 0.000 0.217 209 G HA3 -0.178 3.776 3.960 -0.009 0.000 0.217 209 G C 1.266 176.122 174.900 -0.074 0.000 1.150 209 G CA 0.710 45.781 45.100 -0.049 0.000 0.776 209 G HN 0.396 nan 8.290 nan 0.000 0.542 210 A N -0.240 122.513 122.820 -0.111 0.000 2.178 210 A HA 0.359 4.674 4.320 -0.009 0.000 0.211 210 A C 0.854 178.335 177.584 -0.172 0.000 1.157 210 A CA 0.832 52.786 52.037 -0.140 0.000 0.780 210 A CB -0.159 18.736 19.000 -0.176 0.000 0.828 210 A HN 0.432 nan 8.150 nan 0.000 0.476 211 E N -0.554 119.549 120.200 -0.163 0.000 2.252 211 E HA -0.128 4.217 4.350 -0.009 0.000 0.199 211 E C -0.877 175.593 176.600 -0.216 0.000 1.352 211 E CA 0.365 56.673 56.400 -0.152 0.000 0.682 211 E CB -1.743 27.896 29.700 -0.101 0.000 1.142 211 E HN 0.306 nan 8.360 nan 0.000 0.367 212 V N 0.262 120.003 119.914 -0.288 0.000 2.427 212 V HA 0.455 4.570 4.120 -0.009 0.000 0.286 212 V C 1.251 177.238 176.094 -0.179 0.000 1.034 212 V CA 0.385 62.465 62.300 -0.367 0.000 0.893 212 V CB 1.599 33.080 31.823 -0.571 0.000 0.982 212 V HN 0.502 nan 8.190 nan 0.000 0.452 213 A N 4.240 126.983 122.820 -0.127 0.000 1.843 213 A HA 0.071 4.385 4.320 -0.009 0.000 0.213 213 A C 0.904 178.484 177.584 -0.008 0.000 1.202 213 A CA 0.808 52.818 52.037 -0.044 0.000 0.607 213 A CB -0.236 18.739 19.000 -0.042 0.000 0.847 213 A HN 0.754 nan 8.150 nan 0.000 0.445 214 N N 0.231 118.885 118.700 -0.077 0.000 2.422 214 N HA 0.513 5.248 4.740 -0.009 0.000 0.266 214 N C -1.059 174.370 175.510 -0.136 0.000 1.007 214 N CA -0.093 52.862 53.050 -0.158 0.000 0.941 214 N CB 0.943 39.280 38.487 -0.250 0.000 1.115 214 N HN 0.572 nan 8.380 nan 0.000 0.492 215 Y N -0.755 119.390 120.300 -0.259 0.000 2.534 215 Y HA 0.850 5.395 4.550 -0.009 0.000 0.345 215 Y C -1.442 174.344 175.900 -0.189 0.000 1.031 215 Y CA -1.435 56.521 58.100 -0.239 0.000 1.022 215 Y CB 1.084 39.420 38.460 -0.206 0.000 1.292 215 Y HN 0.523 nan 8.280 nan 0.000 0.459 216 A N 1.969 124.721 122.820 -0.113 0.000 2.539 216 A HA 0.796 5.111 4.320 -0.009 0.000 0.296 216 A C -1.932 175.617 177.584 -0.058 0.000 1.073 216 A CA -0.915 51.045 52.037 -0.128 0.000 0.700 216 A CB 1.703 20.653 19.000 -0.083 0.000 1.296 216 A HN 0.756 nan 8.150 nan 0.000 0.405 217 V N 0.953 120.821 119.914 -0.077 0.000 2.435 217 V HA 0.767 4.882 4.120 -0.009 0.000 0.290 217 V C 0.751 176.748 176.094 -0.161 0.000 1.030 217 V CA 0.444 62.651 62.300 -0.154 0.000 0.881 217 V CB 1.412 33.130 31.823 -0.175 0.000 0.983 217 V HN 1.357 nan 8.190 nan 0.000 0.445 218 G N 2.755 111.379 108.800 -0.292 0.000 2.733 218 G HA2 0.713 4.667 3.960 -0.009 0.000 0.288 218 G HA3 0.713 4.667 3.960 -0.009 0.000 0.288 218 G C -2.285 172.320 174.900 -0.492 0.000 1.373 218 G CA -0.649 44.336 45.100 -0.192 0.000 0.895 218 G HN 0.554 nan 8.290 nan 0.000 0.479 219 W N -0.341 120.987 121.300 0.047 0.000 2.864 219 W HA 0.654 5.310 4.660 -0.006 0.000 0.343 219 W C -0.019 176.534 176.519 0.057 0.000 1.109 219 W CA -0.608 56.768 57.345 0.052 0.000 1.192 219 W CB 2.114 31.608 29.460 0.058 0.000 1.426 219 W HN 0.762 nan 8.180 nan 0.000 0.529 220 Q N -0.395 119.576 119.800 0.286 0.000 2.456 220 Q HA 0.656 4.991 4.340 -0.009 0.000 0.284 220 Q C -0.317 175.667 176.000 -0.028 0.000 1.061 220 Q CA -0.941 54.938 55.803 0.127 0.000 0.799 220 Q CB 1.943 30.749 28.738 0.112 0.000 1.445 220 Q HN 0.472 nan 8.270 nan 0.000 0.411 221 S N -1.490 114.126 115.700 -0.141 0.000 3.695 221 S HA -0.159 4.305 4.470 -0.009 0.000 0.310 221 S C 0.076 174.437 174.600 -0.400 0.000 1.166 221 S CA 0.542 58.543 58.200 -0.332 0.000 0.882 221 S CB -2.104 60.749 63.200 -0.578 0.000 0.949 221 S HN 1.064 nan 8.310 nan 0.000 0.540 222 A N 1.149 123.772 122.820 -0.327 0.000 2.520 222 A HA 0.580 4.895 4.320 -0.009 0.000 0.245 222 A C 1.176 178.179 177.584 -0.968 0.000 1.072 222 A CA 0.493 52.137 52.037 -0.654 0.000 0.761 222 A CB 0.001 18.760 19.000 -0.402 0.000 1.004 222 A HN 1.029 nan 8.150 nan 0.000 0.499 223 G N 1.128 108.871 108.800 -1.763 0.000 2.631 223 G HA2 0.287 4.242 3.960 -0.009 0.000 0.271 223 G HA3 0.287 4.242 3.960 -0.009 0.000 0.271 223 G C 0.065 174.579 174.900 -0.642 0.000 1.302 223 G CA -0.630 43.882 45.100 -0.981 0.000 1.002 223 G HN 0.783 nan 8.290 nan 0.000 0.519 224 N N 0.961 119.540 118.700 -0.202 0.000 3.194 224 N HA 0.199 4.934 4.740 -0.009 0.000 0.271 224 N C -0.036 175.524 175.510 0.083 0.000 1.308 224 N CA -0.105 52.908 53.050 -0.061 0.000 1.042 224 N CB 1.061 39.526 38.487 -0.036 0.000 1.310 224 N HN 0.633 nan 8.380 nan 0.000 0.502 225 T N -2.754 111.935 114.554 0.225 0.000 2.916 225 T HA 0.523 4.867 4.350 -0.009 0.000 0.292 225 T C -1.904 172.922 174.700 0.209 0.000 1.064 225 T CA -1.517 60.742 62.100 0.265 0.000 1.011 225 T CB 2.408 71.511 68.868 0.391 0.000 1.152 225 T HN -0.119 nan 8.240 nan 0.000 0.510 226 P HA 0.108 nan 4.420 nan 0.000 0.224 226 P C 0.094 177.440 177.300 0.076 0.000 1.157 226 P CA 0.453 63.603 63.100 0.082 0.000 0.799 226 P CB -0.097 31.631 31.700 0.045 0.000 0.809 227 D N 0.685 121.119 120.400 0.056 0.000 2.345 227 D HA 0.111 4.745 4.640 -0.009 0.000 0.247 227 D C -2.481 173.836 176.300 0.028 0.000 1.108 227 D CA -1.745 52.250 54.000 -0.007 0.000 0.894 227 D CB 0.364 41.105 40.800 -0.098 0.000 1.203 227 D HN 0.044 nan 8.370 nan 0.000 0.430 228 P HA 0.082 nan 4.420 nan 0.000 0.271 228 P C -0.853 176.446 177.300 -0.001 0.000 1.216 228 P CA -0.214 62.923 63.100 0.062 0.000 0.771 228 P CB 0.279 31.986 31.700 0.012 0.000 0.864 229 W N 2.745 124.005 121.300 -0.066 0.000 2.436 229 W HA 0.420 5.077 4.660 -0.005 0.000 0.347 229 W C 0.350 176.776 176.519 -0.155 0.000 1.136 229 W CA -0.481 56.806 57.345 -0.097 0.000 1.286 229 W CB 0.237 29.662 29.460 -0.058 0.000 1.253 229 W HN 0.222 nan 8.180 nan 0.000 0.617 230 I N 2.865 123.392 120.570 -0.071 0.000 2.683 230 I HA 0.261 4.425 4.170 -0.009 0.000 0.286 230 I C 1.029 176.956 176.117 -0.316 0.000 1.175 230 I CA 0.702 61.776 61.300 -0.377 0.000 1.429 230 I CB -0.348 37.117 38.000 -0.892 0.000 1.371 230 I HN 0.503 nan 8.210 nan 0.000 0.569 231 G N 6.742 115.441 108.800 -0.168 0.000 3.140 231 G HA2 0.728 4.683 3.960 -0.009 0.000 0.271 231 G HA3 0.728 4.683 3.960 -0.009 0.000 0.271 231 G C -2.840 172.213 174.900 0.256 0.000 1.370 231 G CA -0.990 44.166 45.100 0.093 0.000 1.014 231 G HN 0.400 nan 8.290 nan 0.000 0.541 232 P HA 0.280 nan 4.420 nan 0.000 0.281 232 P C -0.881 176.574 177.300 0.259 0.000 1.249 232 P CA -0.346 62.882 63.100 0.215 0.000 0.810 232 P CB 1.559 33.355 31.700 0.159 0.000 1.008 233 D N 0.016 120.525 120.400 0.182 0.000 2.382 233 D HA 0.010 4.645 4.640 -0.009 0.000 0.240 233 D C 1.525 177.906 176.300 0.134 0.000 1.146 233 D CA -0.389 53.708 54.000 0.161 0.000 0.897 233 D CB 0.849 41.706 40.800 0.094 0.000 1.197 233 D HN 0.138 nan 8.370 nan 0.000 0.432 234 V N 1.063 121.052 119.914 0.124 0.000 2.324 234 V HA -0.338 3.776 4.120 -0.009 0.000 0.250 234 V C 1.949 178.100 176.094 0.095 0.000 1.060 234 V CA 1.771 64.149 62.300 0.129 0.000 1.042 234 V CB -1.251 30.640 31.823 0.114 0.000 0.650 234 V HN 0.633 nan 8.190 nan 0.000 0.450 235 Q N 0.338 120.162 119.800 0.041 0.000 2.020 235 Q HA -0.189 4.146 4.340 -0.009 0.000 0.202 235 Q C 2.287 178.296 176.000 0.015 0.000 0.982 235 Q CA 2.067 57.872 55.803 0.003 0.000 0.838 235 Q CB -0.363 28.369 28.738 -0.011 0.000 0.899 235 Q HN 0.711 nan 8.270 nan 0.000 0.423 236 D N 0.581 121.006 120.400 0.041 0.000 2.097 236 D HA -0.157 4.478 4.640 -0.009 0.000 0.195 236 D C 1.968 178.310 176.300 0.070 0.000 0.989 236 D CA 0.847 54.876 54.000 0.049 0.000 0.827 236 D CB -0.151 40.686 40.800 0.061 0.000 0.966 236 D HN 0.105 nan 8.370 nan 0.000 0.456 237 L N 1.193 122.474 121.223 0.097 0.000 2.079 237 L HA -0.154 4.181 4.340 -0.009 0.000 0.210 237 L C 2.229 179.189 176.870 0.150 0.000 1.081 237 L CA 1.633 56.554 54.840 0.134 0.000 0.752 237 L CB -0.755 41.393 42.059 0.148 0.000 0.896 237 L HN -0.058 nan 8.230 nan 0.000 0.433 238 T N -0.553 114.031 114.554 0.050 0.000 2.674 238 T HA -0.175 4.169 4.350 -0.009 0.000 0.265 238 T C 1.971 176.630 174.700 -0.068 0.000 1.039 238 T CA 1.665 63.654 62.100 -0.186 0.000 1.150 238 T CB -0.232 68.398 68.868 -0.396 0.000 0.864 238 T HN 0.369 nan 8.240 nan 0.000 0.427 239 R N 0.927 121.415 120.500 -0.019 0.000 2.096 239 R HA -0.075 4.259 4.340 -0.009 0.000 0.235 239 R C 2.539 178.895 176.300 0.093 0.000 1.127 239 R CA 1.395 57.513 56.100 0.029 0.000 0.968 239 R CB -0.222 30.086 30.300 0.013 0.000 0.861 239 R HN 0.541 nan 8.270 nan 0.000 0.440 240 E N 0.670 120.937 120.200 0.112 0.000 2.072 240 E HA -0.119 4.226 4.350 -0.009 0.000 0.191 240 E C 1.942 178.657 176.600 0.192 0.000 0.985 240 E CA 0.883 57.357 56.400 0.123 0.000 0.801 240 E CB -0.001 29.768 29.700 0.115 0.000 0.750 240 E HN 0.254 nan 8.360 nan 0.000 0.452 241 L N 1.291 122.712 121.223 0.331 0.000 2.291 241 L HA -0.106 4.228 4.340 -0.009 0.000 0.214 241 L C 2.298 179.443 176.870 0.458 0.000 1.120 241 L CA 0.468 55.620 54.840 0.521 0.000 0.799 241 L CB -0.304 42.195 42.059 0.733 0.000 0.925 241 L HN 0.225 nan 8.230 nan 0.000 0.446 242 N N 0.349 119.289 118.700 0.400 0.000 2.376 242 N HA -0.147 4.588 4.740 -0.009 0.000 0.177 242 N C 1.760 177.339 175.510 0.114 0.000 1.024 242 N CA 1.337 54.556 53.050 0.282 0.000 0.893 242 N CB 0.494 39.142 38.487 0.269 0.000 0.980 242 N HN 0.436 nan 8.380 nan 0.000 0.439 243 E N 1.502 121.751 120.200 0.082 0.000 2.060 243 E HA -0.071 4.273 4.350 -0.009 0.000 0.189 243 E C 1.914 178.482 176.600 -0.053 0.000 0.974 243 E CA 0.878 57.287 56.400 0.014 0.000 0.808 243 E CB -0.426 29.282 29.700 0.013 0.000 0.768 243 E HN 0.391 nan 8.360 nan 0.000 0.453 244 K N -1.650 118.697 120.400 -0.088 0.000 2.021 244 K HA 0.003 4.318 4.320 -0.009 0.000 0.205 244 K C 1.965 178.306 176.600 -0.431 0.000 1.047 244 K CA 1.435 57.549 56.287 -0.288 0.000 0.943 244 K CB -0.122 32.149 32.500 -0.381 0.000 0.725 244 K HN 0.486 nan 8.250 nan 0.000 0.439 245 Y N -0.914 119.279 120.300 -0.178 0.000 2.522 245 Y HA 0.235 4.779 4.550 -0.009 0.000 0.277 245 Y C 0.912 176.534 175.900 -0.465 0.000 1.104 245 Y CA 0.286 58.148 58.100 -0.397 0.000 1.260 245 Y CB 1.027 39.052 38.460 -0.726 0.000 1.151 245 Y HN 0.302 nan 8.280 nan 0.000 0.539 246 G N 0.632 109.315 108.800 -0.194 0.000 2.401 246 G HA2 -0.285 3.670 3.960 -0.009 0.000 0.283 246 G HA3 -0.285 3.670 3.960 -0.009 0.000 0.283 246 G C -0.896 173.926 174.900 -0.130 0.000 1.117 246 G CA -0.554 44.488 45.100 -0.097 0.000 1.051 246 G HN 0.213 nan 8.290 nan 0.000 0.510 247 Y N -0.267 120.080 120.300 0.079 0.000 2.309 247 Y HA 0.507 5.051 4.550 -0.009 0.000 0.327 247 Y C 1.849 177.763 175.900 0.024 0.000 1.172 247 Y CA 0.258 58.303 58.100 -0.093 0.000 1.280 247 Y CB 1.525 39.688 38.460 -0.494 0.000 1.234 247 Y HN 0.159 nan 8.280 nan 0.000 0.512 248 T N -0.402 114.247 114.554 0.158 0.000 3.044 248 T HA 0.147 4.492 4.350 -0.009 0.000 0.260 248 T C -0.126 174.682 174.700 0.179 0.000 1.019 248 T CA 0.005 62.213 62.100 0.180 0.000 0.921 248 T CB 0.132 69.071 68.868 0.119 0.000 1.053 248 T HN 0.405 nan 8.240 nan 0.000 0.533 249 S N 1.273 117.009 115.700 0.060 0.000 2.647 249 S HA 0.648 5.113 4.470 -0.009 0.000 0.300 249 S C -1.367 173.141 174.600 -0.155 0.000 1.129 249 S CA -0.657 57.592 58.200 0.082 0.000 1.029 249 S CB 1.047 64.276 63.200 0.048 0.000 1.007 249 S HN 0.246 nan 8.310 nan 0.000 0.484 250 F N 1.962 121.925 119.950 0.021 0.000 2.449 250 F HA 0.528 5.049 4.527 -0.009 0.000 0.342 250 F C -0.208 175.407 175.800 -0.307 0.000 1.127 250 F CA -0.788 57.084 58.000 -0.213 0.000 0.975 250 F CB 1.605 40.482 39.000 -0.205 0.000 1.146 250 F HN 0.219 nan 8.300 nan 0.000 0.444 251 V N 4.380 124.128 119.914 -0.277 0.000 2.384 251 V HA 0.327 4.442 4.120 -0.009 0.000 0.287 251 V C -0.931 174.984 176.094 -0.297 0.000 1.020 251 V CA -1.102 61.084 62.300 -0.191 0.000 0.850 251 V CB 0.894 32.655 31.823 -0.102 0.000 0.987 251 V HN 0.498 nan 8.190 nan 0.000 0.436 252 Y N 2.603 122.869 120.300 -0.055 0.000 2.328 252 Y HA 0.682 5.227 4.550 -0.009 0.000 0.337 252 Y C 0.495 176.399 175.900 0.006 0.000 1.008 252 Y CA -0.628 57.455 58.100 -0.029 0.000 1.129 252 Y CB 1.825 40.257 38.460 -0.047 0.000 1.185 252 Y HN 0.678 nan 8.280 nan 0.000 0.476 253 A N 5.558 128.410 122.820 0.053 0.000 2.536 253 A HA 0.504 4.818 4.320 -0.009 0.000 0.329 253 A C -2.768 174.669 177.584 -0.246 0.000 1.321 253 A CA -1.824 50.113 52.037 -0.167 0.000 0.804 253 A CB 0.112 18.885 19.000 -0.377 0.000 1.126 253 A HN 0.454 nan 8.150 nan 0.000 0.480 254 P HA 0.109 nan 4.420 nan 0.000 0.235 254 P C 0.968 178.332 177.300 0.106 0.000 1.765 254 P CA 0.157 63.347 63.100 0.151 0.000 1.034 254 P CB 0.440 32.345 31.700 0.343 0.000 1.984 255 V N 1.289 121.052 119.914 -0.251 0.000 2.720 255 V HA -0.151 3.964 4.120 -0.009 0.000 0.256 255 V C 2.409 178.614 176.094 0.185 0.000 1.082 255 V CA 2.520 64.630 62.300 -0.316 0.000 1.101 255 V CB -1.200 30.307 31.823 -0.527 0.000 0.693 255 V HN 0.431 nan 8.190 nan 0.000 0.479 256 G N -1.092 107.771 108.800 0.106 0.000 2.484 256 G HA2 -0.064 3.891 3.960 -0.009 0.000 0.218 256 G HA3 -0.064 3.891 3.960 -0.009 0.000 0.218 256 G C 0.369 175.237 174.900 -0.053 0.000 1.130 256 G CA 0.056 45.191 45.100 0.058 0.000 0.784 256 G HN 0.444 nan 8.290 nan 0.000 0.543 257 F N -0.711 119.418 119.950 0.298 0.000 2.425 257 F HA 0.434 4.956 4.527 -0.009 0.000 0.331 257 F C 0.916 176.919 175.800 0.339 0.000 1.085 257 F CA -1.038 57.147 58.000 0.308 0.000 1.028 257 F CB 2.157 41.318 39.000 0.268 0.000 1.177 257 F HN -0.110 nan 8.300 nan 0.000 0.487 258 V N -0.882 119.318 119.914 0.476 0.000 3.477 258 V HA 0.797 4.912 4.120 -0.009 0.000 0.297 258 V C 0.114 176.257 176.094 0.081 0.000 1.433 258 V CA 0.345 62.794 62.300 0.248 0.000 1.052 258 V CB -0.338 31.702 31.823 0.361 0.000 0.895 258 V HN 0.780 nan 8.190 nan 0.000 0.438 259 A N -0.259 122.648 122.820 0.145 0.000 2.610 259 A HA 0.729 5.044 4.320 -0.009 0.000 0.291 259 A C -0.850 176.678 177.584 -0.094 0.000 1.086 259 A CA -0.666 51.340 52.037 -0.052 0.000 0.677 259 A CB 1.087 19.962 19.000 -0.209 0.000 1.278 259 A HN 0.270 nan 8.150 nan 0.000 0.414 260 E N 1.931 122.036 120.200 -0.157 0.000 1.802 260 E HA 0.267 4.611 4.350 -0.009 0.000 0.265 260 E C -0.381 176.129 176.600 -0.151 0.000 1.168 260 E CA 0.013 56.356 56.400 -0.095 0.000 1.033 260 E CB -0.074 29.607 29.700 -0.031 0.000 1.095 260 E HN 0.548 nan 8.360 nan 0.000 0.436 261 H N 0.744 119.840 119.070 0.044 0.000 2.994 261 H HA 0.126 4.677 4.556 -0.008 0.000 0.276 261 H C 1.028 176.357 175.328 0.001 0.000 1.575 261 H CA -0.797 55.285 56.048 0.055 0.000 1.583 261 H CB 0.516 30.338 29.762 0.100 0.000 1.735 261 H HN 0.272 nan 8.280 nan 0.000 0.901 262 L N 0.950 122.272 121.223 0.165 0.000 2.079 262 L HA -0.164 4.171 4.340 -0.009 0.000 0.210 262 L C 1.684 178.509 176.870 -0.074 0.000 1.081 262 L CA 1.739 56.561 54.840 -0.029 0.000 0.752 262 L CB -0.456 41.488 42.059 -0.191 0.000 0.896 262 L HN 0.516 nan 8.230 nan 0.000 0.433 263 E N -1.433 118.691 120.200 -0.128 0.000 2.150 263 E HA -0.128 4.216 4.350 -0.009 0.000 0.193 263 E C 2.159 178.552 176.600 -0.344 0.000 0.985 263 E CA 1.221 57.451 56.400 -0.284 0.000 0.814 263 E CB -0.217 29.191 29.700 -0.486 0.000 0.752 263 E HN 0.350 nan 8.360 nan 0.000 0.466 264 V N 0.307 120.033 119.914 -0.313 0.000 2.426 264 V HA -0.095 4.020 4.120 -0.009 0.000 0.242 264 V C 2.030 178.098 176.094 -0.043 0.000 1.036 264 V CA 1.027 63.223 62.300 -0.172 0.000 1.044 264 V CB -0.278 31.485 31.823 -0.101 0.000 0.688 264 V HN 0.227 nan 8.190 nan 0.000 0.462 265 L N -1.636 119.583 121.223 -0.007 0.000 2.275 265 L HA -0.138 4.196 4.340 -0.009 0.000 0.215 265 L C 2.229 179.132 176.870 0.055 0.000 1.119 265 L CA 1.695 56.556 54.840 0.034 0.000 0.790 265 L CB -0.346 41.745 42.059 0.054 0.000 0.919 265 L HN 0.421 nan 8.230 nan 0.000 0.443 266 Y N 0.288 120.534 120.300 -0.091 0.000 2.351 266 Y HA -0.054 4.491 4.550 -0.009 0.000 0.291 266 Y C 2.106 177.973 175.900 -0.054 0.000 1.153 266 Y CA 0.756 58.801 58.100 -0.092 0.000 1.193 266 Y CB 0.207 38.531 38.460 -0.228 0.000 1.187 266 Y HN 0.057 nan 8.280 nan 0.000 0.524 267 D N -0.063 120.379 120.400 0.070 0.000 2.263 267 D HA -0.146 4.489 4.640 -0.009 0.000 0.208 267 D C 1.176 177.420 176.300 -0.094 0.000 0.971 267 D CA 1.167 55.164 54.000 -0.006 0.000 0.867 267 D CB -0.027 40.755 40.800 -0.031 0.000 0.929 267 D HN 0.427 nan 8.370 nan 0.000 0.492 268 N N -0.072 118.568 118.700 -0.101 0.000 2.638 268 N HA -0.042 4.692 4.740 -0.009 0.000 0.220 268 N C 1.002 176.414 175.510 -0.164 0.000 1.031 268 N CA 0.365 53.341 53.050 -0.122 0.000 1.062 268 N CB -0.030 38.444 38.487 -0.022 0.000 1.406 268 N HN -0.047 nan 8.380 nan 0.000 0.495 269 D N 0.477 120.814 120.400 -0.104 0.000 2.263 269 D HA -0.069 4.565 4.640 -0.009 0.000 0.208 269 D C 1.368 177.451 176.300 -0.362 0.000 0.971 269 D CA 0.673 54.527 54.000 -0.244 0.000 0.867 269 D CB -0.039 40.724 40.800 -0.062 0.000 0.929 269 D HN 0.187 nan 8.370 nan 0.000 0.492 270 F N 0.902 120.573 119.950 -0.466 0.000 2.289 270 F HA 0.103 4.625 4.527 -0.009 0.000 0.280 270 F C 2.246 177.713 175.800 -0.554 0.000 1.045 270 F CA 0.533 58.187 58.000 -0.578 0.000 1.236 270 F CB 0.243 38.698 39.000 -0.909 0.000 1.116 270 F HN -0.251 nan 8.300 nan 0.000 0.550 271 E N -0.456 119.583 120.200 -0.269 0.000 2.072 271 E HA -0.196 4.149 4.350 -0.009 0.000 0.191 271 E C 2.216 178.664 176.600 -0.254 0.000 0.985 271 E CA 1.481 57.758 56.400 -0.204 0.000 0.801 271 E CB -0.355 29.284 29.700 -0.101 0.000 0.750 271 E HN 0.408 nan 8.360 nan 0.000 0.452 272 C N 0.991 120.115 119.300 -0.293 0.000 2.450 272 C HA 0.000 4.455 4.460 -0.009 0.000 0.279 272 C C 2.455 177.276 174.990 -0.281 0.000 1.335 272 C CA 0.167 59.007 59.018 -0.297 0.000 1.749 272 C CB -0.417 27.021 27.740 -0.504 0.000 1.963 272 C HN 0.295 nan 8.230 nan 0.000 0.501 273 K N 1.026 121.117 120.400 -0.515 0.000 2.148 273 K HA -0.060 4.255 4.320 -0.009 0.000 0.204 273 K C 1.867 178.238 176.600 -0.382 0.000 1.050 273 K CA 1.042 56.982 56.287 -0.580 0.000 0.942 273 K CB -0.245 31.716 32.500 -0.898 0.000 0.724 273 K HN 0.368 nan 8.250 nan 0.000 0.446 274 V N 0.868 120.536 119.914 -0.408 0.000 2.343 274 V HA -0.227 3.888 4.120 -0.009 0.000 0.247 274 V C 2.487 178.461 176.094 -0.200 0.000 1.051 274 V CA 1.414 63.519 62.300 -0.325 0.000 1.036 274 V CB -0.350 31.265 31.823 -0.346 0.000 0.654 274 V HN 0.014 nan 8.190 nan 0.000 0.451 275 V N 1.020 120.830 119.914 -0.173 0.000 2.261 275 V HA -0.280 3.835 4.120 -0.009 0.000 0.246 275 V C 2.822 178.853 176.094 -0.104 0.000 1.047 275 V CA 2.647 64.873 62.300 -0.123 0.000 1.015 275 V CB -1.458 30.292 31.823 -0.121 0.000 0.642 275 V HN 0.818 nan 8.190 nan 0.000 0.446 276 T N -2.274 112.228 114.554 -0.087 0.000 2.833 276 T HA -0.227 4.118 4.350 -0.009 0.000 0.269 276 T C 1.568 176.261 174.700 -0.012 0.000 1.054 276 T CA 1.602 63.689 62.100 -0.021 0.000 1.135 276 T CB -0.487 68.444 68.868 0.106 0.000 0.869 276 T HN 0.387 nan 8.240 nan 0.000 0.466 277 D N 1.493 121.855 120.400 -0.064 0.000 2.178 277 D HA -0.047 4.588 4.640 -0.009 0.000 0.201 277 D C 2.225 178.493 176.300 -0.053 0.000 0.980 277 D CA 0.928 54.886 54.000 -0.070 0.000 0.842 277 D CB -0.220 40.506 40.800 -0.124 0.000 0.948 277 D HN 0.616 nan 8.370 nan 0.000 0.472 278 E N -0.064 120.101 120.200 -0.059 0.000 2.274 278 E HA -0.060 4.285 4.350 -0.009 0.000 0.194 278 E C 1.854 178.444 176.600 -0.018 0.000 0.996 278 E CA 0.487 56.861 56.400 -0.043 0.000 0.840 278 E CB 0.188 29.858 29.700 -0.051 0.000 0.772 278 E HN 0.488 nan 8.360 nan 0.000 0.491 279 I N -4.486 116.082 120.570 -0.003 0.000 4.082 279 I HA 0.406 4.571 4.170 -0.009 0.000 0.337 279 I C 0.910 177.057 176.117 0.051 0.000 1.352 279 I CA 0.138 61.454 61.300 0.027 0.000 1.097 279 I CB 0.611 38.637 38.000 0.042 0.000 1.048 279 I HN -0.015 nan 8.210 nan 0.000 0.393 280 G N 2.128 110.951 108.800 0.039 0.000 2.225 280 G HA2 -0.107 3.847 3.960 -0.009 0.000 0.264 280 G HA3 -0.107 3.847 3.960 -0.009 0.000 0.264 280 G C 0.123 175.074 174.900 0.085 0.000 1.060 280 G CA 0.171 45.300 45.100 0.047 0.000 0.833 280 G HN 0.929 nan 8.290 nan 0.000 0.498 281 A N -0.677 122.213 122.820 0.116 0.000 2.313 281 A HA 0.888 5.203 4.320 -0.009 0.000 0.323 281 A C 0.259 177.942 177.584 0.165 0.000 1.133 281 A CA -0.655 51.500 52.037 0.197 0.000 0.847 281 A CB 1.340 20.551 19.000 0.353 0.000 1.308 281 A HN 0.228 nan 8.150 nan 0.000 0.475 282 K N 0.211 120.729 120.400 0.196 0.000 2.164 282 K HA 0.367 4.682 4.320 -0.009 0.000 0.258 282 K C -2.005 174.671 176.600 0.127 0.000 0.951 282 K CA -0.266 56.077 56.287 0.094 0.000 0.844 282 K CB 1.358 33.891 32.500 0.054 0.000 1.099 282 K HN 0.690 nan 8.250 nan 0.000 0.435 283 Y N 3.238 123.437 120.300 -0.168 0.000 2.341 283 Y HA 0.327 4.871 4.550 -0.009 0.000 0.337 283 Y C -1.462 174.250 175.900 -0.312 0.000 1.014 283 Y CA -0.467 57.602 58.100 -0.051 0.000 1.111 283 Y CB 0.828 39.269 38.460 -0.031 0.000 1.194 283 Y HN 0.464 nan 8.280 nan 0.000 0.462 284 Y N 5.537 125.607 120.300 -0.383 0.000 2.373 284 Y HA 0.528 5.072 4.550 -0.009 0.000 0.336 284 Y C -0.505 175.174 175.900 -0.367 0.000 0.979 284 Y CA -1.011 56.925 58.100 -0.273 0.000 1.080 284 Y CB 1.835 40.189 38.460 -0.176 0.000 1.190 284 Y HN 0.527 nan 8.280 nan 0.000 0.446 285 R N 4.952 125.440 120.500 -0.020 0.000 2.502 285 R HA 0.504 4.839 4.340 -0.009 0.000 0.298 285 R C -3.078 173.327 176.300 0.175 0.000 1.018 285 R CA -1.822 54.342 56.100 0.106 0.000 0.899 285 R CB 1.552 31.952 30.300 0.165 0.000 1.181 285 R HN 0.426 nan 8.270 nan 0.000 0.444 286 P HA 0.047 nan 4.420 nan 0.000 0.272 286 P C -0.733 176.654 177.300 0.144 0.000 1.223 286 P CA -0.200 62.990 63.100 0.151 0.000 0.784 286 P CB 0.706 32.498 31.700 0.154 0.000 0.923 287 E N 1.248 121.492 120.200 0.073 0.000 2.653 287 E HA -0.041 4.304 4.350 -0.009 0.000 0.264 287 E C 0.388 177.021 176.600 0.055 0.000 0.949 287 E CA 0.225 56.663 56.400 0.063 0.000 0.953 287 E CB 0.277 30.001 29.700 0.040 0.000 0.925 287 E HN 0.295 nan 8.360 nan 0.000 0.475 288 M N 4.233 123.869 119.600 0.060 0.000 2.198 288 M HA 0.055 4.530 4.480 -0.009 0.000 0.315 288 M C -1.521 174.670 176.300 -0.182 0.000 1.134 288 M CA -2.016 53.284 55.300 0.001 0.000 1.171 288 M CB -0.615 32.023 32.600 0.063 0.000 1.413 288 M HN 0.250 nan 8.290 nan 0.000 0.467 289 P HA -0.152 nan 4.420 nan 0.000 0.215 289 P C 0.195 177.223 177.300 -0.454 0.000 1.153 289 P CA 1.115 63.616 63.100 -0.997 0.000 0.853 289 P CB 0.138 30.739 31.700 -1.832 0.000 0.788 290 N N -1.503 117.018 118.700 -0.299 0.000 1.188 290 N HA -0.260 4.474 4.740 -0.009 0.000 0.128 290 N C 0.671 176.232 175.510 0.086 0.000 0.759 290 N CA 1.986 54.993 53.050 -0.072 0.000 0.905 290 N CB -1.891 36.571 38.487 -0.042 0.000 1.156 290 N HN 0.223 nan 8.380 nan 0.000 0.553 291 A N 0.275 123.149 122.820 0.089 0.000 2.637 291 A HA 0.396 4.711 4.320 -0.009 0.000 0.293 291 A C 0.315 177.956 177.584 0.094 0.000 1.216 291 A CA 0.618 52.731 52.037 0.126 0.000 0.956 291 A CB -0.314 18.732 19.000 0.077 0.000 1.174 291 A HN 0.694 nan 8.150 nan 0.000 0.525 292 S N -0.010 115.745 115.700 0.091 0.000 2.549 292 S HA 0.084 4.549 4.470 -0.009 0.000 0.283 292 S C 0.330 174.984 174.600 0.090 0.000 1.320 292 S CA -0.090 58.156 58.200 0.077 0.000 1.058 292 S CB 0.734 63.983 63.200 0.081 0.000 0.882 292 S HN 0.347 nan 8.310 nan 0.000 0.498 293 D N 2.940 123.374 120.400 0.055 0.000 2.158 293 D HA -0.151 4.483 4.640 -0.009 0.000 0.197 293 D C 2.129 178.451 176.300 0.036 0.000 0.995 293 D CA 1.904 55.921 54.000 0.028 0.000 0.846 293 D CB -0.752 40.057 40.800 0.015 0.000 0.941 293 D HN 0.795 nan 8.370 nan 0.000 0.456 294 A N -0.000 122.869 122.820 0.082 0.000 2.019 294 A HA -0.155 4.159 4.320 -0.009 0.000 0.219 294 A C 1.967 179.631 177.584 0.134 0.000 1.164 294 A CA 0.809 52.911 52.037 0.108 0.000 0.644 294 A CB -0.685 18.415 19.000 0.167 0.000 0.805 294 A HN 0.251 nan 8.150 nan 0.000 0.449 295 F N 0.335 120.246 119.950 -0.065 0.000 2.335 295 F HA 0.037 4.558 4.527 -0.009 0.000 0.296 295 F C 1.771 177.503 175.800 -0.115 0.000 1.091 295 F CA 0.448 58.370 58.000 -0.129 0.000 1.399 295 F CB 0.015 38.862 39.000 -0.255 0.000 1.067 295 F HN 0.102 nan 8.300 nan 0.000 0.520 296 I N 0.319 120.769 120.570 -0.199 0.000 2.315 296 I HA -0.222 3.943 4.170 -0.009 0.000 0.248 296 I C 2.028 177.992 176.117 -0.256 0.000 1.117 296 I CA 1.319 62.446 61.300 -0.289 0.000 1.404 296 I CB -1.418 36.495 38.000 -0.145 0.000 1.071 296 I HN 0.132 nan 8.210 nan 0.000 0.419 297 D N 0.219 120.529 120.400 -0.150 0.000 2.144 297 D HA -0.187 4.448 4.640 -0.009 0.000 0.199 297 D C 2.442 178.658 176.300 -0.141 0.000 0.984 297 D CA 1.004 54.934 54.000 -0.116 0.000 0.834 297 D CB -0.008 40.763 40.800 -0.048 0.000 0.955 297 D HN 0.363 nan 8.370 nan 0.000 0.465 298 C N -0.172 119.041 119.300 -0.145 0.000 2.432 298 C HA -0.049 4.406 4.460 -0.009 0.000 0.277 298 C C 2.738 177.537 174.990 -0.318 0.000 1.249 298 C CA 0.474 59.410 59.018 -0.137 0.000 1.725 298 C CB -1.359 26.388 27.740 0.010 0.000 2.028 298 C HN 0.368 nan 8.230 nan 0.000 0.477 299 L N 0.624 121.524 121.223 -0.539 0.000 2.141 299 L HA -0.092 4.243 4.340 -0.009 0.000 0.209 299 L C 2.789 179.392 176.870 -0.446 0.000 1.094 299 L CA 1.930 56.379 54.840 -0.652 0.000 0.763 299 L CB -1.131 40.457 42.059 -0.786 0.000 0.908 299 L HN 0.392 nan 8.230 nan 0.000 0.437 300 T N -0.732 113.614 114.554 -0.346 0.000 2.684 300 T HA -0.203 4.142 4.350 -0.009 0.000 0.267 300 T C 1.424 175.985 174.700 -0.232 0.000 1.036 300 T CA 1.695 63.627 62.100 -0.280 0.000 1.148 300 T CB -0.263 68.477 68.868 -0.214 0.000 0.863 300 T HN 0.312 nan 8.240 nan 0.000 0.436 301 D N 0.574 120.860 120.400 -0.190 0.000 2.144 301 D HA -0.066 4.568 4.640 -0.009 0.000 0.199 301 D C 2.285 178.505 176.300 -0.134 0.000 0.984 301 D CA 0.786 54.707 54.000 -0.131 0.000 0.834 301 D CB -0.655 40.093 40.800 -0.087 0.000 0.955 301 D HN 0.331 nan 8.370 nan 0.000 0.465 302 V N -0.099 119.697 119.914 -0.196 0.000 2.515 302 V HA -0.158 3.957 4.120 -0.009 0.000 0.250 302 V C 2.037 178.037 176.094 -0.157 0.000 1.058 302 V CA 1.261 63.455 62.300 -0.176 0.000 1.064 302 V CB -0.261 31.400 31.823 -0.270 0.000 0.675 302 V HN 0.025 nan 8.190 nan 0.000 0.461 303 V N 0.138 119.922 119.914 -0.216 0.000 2.323 303 V HA -0.149 3.966 4.120 -0.009 0.000 0.244 303 V C 2.652 178.682 176.094 -0.107 0.000 1.041 303 V CA 2.039 64.228 62.300 -0.186 0.000 1.025 303 V CB -0.453 31.178 31.823 -0.321 0.000 0.656 303 V HN 0.453 nan 8.190 nan 0.000 0.451 304 V N 0.493 120.335 119.914 -0.120 0.000 2.287 304 V HA -0.340 3.775 4.120 -0.009 0.000 0.248 304 V C 2.462 178.549 176.094 -0.012 0.000 1.053 304 V CA 2.542 64.819 62.300 -0.038 0.000 1.027 304 V CB -0.783 31.011 31.823 -0.049 0.000 0.646 304 V HN 0.640 nan 8.190 nan 0.000 0.447 305 K N 0.683 121.065 120.400 -0.030 0.000 2.044 305 K HA -0.311 4.004 4.320 -0.009 0.000 0.210 305 K C 2.171 178.773 176.600 0.004 0.000 1.049 305 K CA 2.289 58.569 56.287 -0.012 0.000 0.927 305 K CB -0.235 32.257 32.500 -0.013 0.000 0.713 305 K HN 0.303 nan 8.250 nan 0.000 0.443 306 K N 0.748 121.152 120.400 0.006 0.000 2.026 306 K HA -0.127 4.188 4.320 -0.009 0.000 0.208 306 K C 2.360 178.970 176.600 0.017 0.000 1.048 306 K CA 2.554 58.856 56.287 0.024 0.000 0.929 306 K CB -0.500 32.022 32.500 0.036 0.000 0.713 306 K HN 0.207 nan 8.250 nan 0.000 0.439 307 K N 1.261 121.680 120.400 0.031 0.000 2.097 307 K HA -0.097 4.218 4.320 -0.009 0.000 0.206 307 K C 2.068 178.667 176.600 -0.002 0.000 1.049 307 K CA 1.802 58.103 56.287 0.025 0.000 0.933 307 K CB -0.667 31.901 32.500 0.112 0.000 0.717 307 K HN 0.371 nan 8.250 nan 0.000 0.442 308 E N 0.096 120.301 120.200 0.008 0.000 2.285 308 E HA -0.069 4.275 4.350 -0.009 0.000 0.194 308 E C 2.141 178.740 176.600 -0.002 0.000 0.997 308 E CA 1.152 57.553 56.400 0.001 0.000 0.845 308 E CB 0.074 29.777 29.700 0.005 0.000 0.782 308 E HN 0.615 nan 8.360 nan 0.000 0.491 309 S N -0.536 115.164 115.700 0.001 0.000 2.461 309 S HA -0.025 4.440 4.470 -0.009 0.000 0.228 309 S C 1.863 176.462 174.600 -0.001 0.000 1.005 309 S CA 0.607 58.811 58.200 0.006 0.000 0.942 309 S CB 0.288 63.499 63.200 0.019 0.000 0.776 309 S HN 0.039 nan 8.310 nan 0.000 0.514 310 V N 1.089 120.985 119.914 -0.029 0.000 2.581 310 V HA 0.333 4.448 4.120 -0.009 0.000 0.240 310 V C 1.101 177.158 176.094 -0.062 0.000 1.054 310 V CA 0.944 63.205 62.300 -0.064 0.000 1.076 310 V CB -0.830 30.874 31.823 -0.199 0.000 0.748 310 V HN 0.564 nan 8.190 nan 0.000 0.474 311 M N 0.000 119.563 119.600 -0.062 0.000 2.572 311 M HA 0.000 4.475 4.480 -0.009 0.000 0.227 311 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 311 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 311 M HN 0.000 nan 8.290 nan 0.000 0.411