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 2x31_1_L DATA FIRST_RESID 18 DATA SEQUENCE RPVFPFSAIV GQEDMKLALL LTAVDPGIGG VLVFGDRGTG KSTAVRALAA DATA SEQUENCE LLPEIEAVEG CPVSSPNVEM IPDWATVLST NVIRKPTPVV DLPLGVSEDR DATA SEQUENCE VVGALDIERA ISKGEKAFEP GLLARANRGY LYIDECNLLE DHIVDLLLDV DATA SEQUENCE AQSGENVVER DGLSIRHPAR FVLVGSGNPE EGDLRPQLLD RFGLSVEVLS DATA SEQUENCE PRDVETRVEV IRRRDTYDAD PKAFLEEWRP KDMDIRNQIL EARERLPKVE DATA SEQUENCE APNTALYDCA ALCIALGSDG LRGELTLLRS ARALAALEGA TAVGRDHLKR DATA SEQUENCE VATMALSHRL RRXXXXXXXX XXXVARTVEE TLP 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.270 176.300 -0.050 0.000 0.893 18 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 18 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 19 P HA 0.152 nan 4.420 nan 0.000 0.266 19 P C -1.043 176.216 177.300 -0.069 0.000 1.215 19 P CA -0.273 62.762 63.100 -0.108 0.000 0.763 19 P CB 0.586 32.225 31.700 -0.103 0.000 0.806 20 V N 3.399 123.266 119.914 -0.078 0.000 2.960 20 V HA 0.393 4.513 4.120 0.000 0.000 0.315 20 V C -0.208 175.939 176.094 0.087 0.000 1.087 20 V CA -0.872 61.444 62.300 0.026 0.000 0.982 20 V CB 1.781 33.632 31.823 0.046 0.000 1.039 20 V HN 0.358 nan 8.190 nan 0.000 0.437 21 F N 5.126 125.096 119.950 0.034 0.000 2.412 21 F HA 0.468 4.995 4.527 -0.000 0.000 0.348 21 F C -1.780 174.157 175.800 0.227 0.000 1.102 21 F CA -2.274 55.782 58.000 0.093 0.000 1.196 21 F CB 1.232 40.261 39.000 0.050 0.000 1.144 21 F HN 0.299 nan 8.300 nan 0.000 0.541 22 P HA -0.092 nan 4.420 nan 0.000 0.263 22 P C 0.738 178.113 177.300 0.126 0.000 1.247 22 P CA 0.369 63.615 63.100 0.244 0.000 0.876 22 P CB -0.057 31.720 31.700 0.128 0.000 0.928 23 F N 4.866 124.917 119.950 0.169 0.000 2.063 23 F HA -0.328 4.199 4.527 0.000 0.000 0.298 23 F C 2.291 177.893 175.800 -0.330 0.000 1.109 23 F CA 2.774 60.767 58.000 -0.013 0.000 1.212 23 F CB -0.847 38.178 39.000 0.041 0.000 0.973 23 F HN 0.318 nan 8.300 nan 0.000 0.480 24 S N 0.573 115.860 115.700 -0.688 0.000 2.356 24 S HA -0.153 4.317 4.470 0.000 0.000 0.223 24 S C 2.176 175.813 174.600 -1.604 0.000 1.032 24 S CA 0.927 58.362 58.200 -1.276 0.000 1.005 24 S CB -1.481 60.922 63.200 -1.330 0.000 0.867 24 S HN 0.468 nan 8.310 nan 0.000 0.449 25 A N 1.189 123.447 122.820 -0.936 0.000 2.239 25 A HA 0.328 4.648 4.320 0.000 0.000 0.209 25 A C 0.914 178.342 177.584 -0.259 0.000 1.171 25 A CA -0.048 51.726 52.037 -0.439 0.000 0.768 25 A CB -0.925 17.944 19.000 -0.218 0.000 0.790 25 A HN 0.606 nan 8.150 nan 0.000 0.478 26 I N 0.845 121.219 120.570 -0.328 0.000 2.775 26 I HA -0.060 4.110 4.170 0.000 0.000 0.290 26 I C 0.266 176.372 176.117 -0.018 0.000 1.203 26 I CA -0.226 61.093 61.300 0.032 0.000 1.433 26 I CB 0.773 38.745 38.000 -0.047 0.000 1.354 26 I HN -0.092 nan 8.210 nan 0.000 0.579 27 V N 8.042 128.035 119.914 0.131 0.000 2.546 27 V HA -0.058 4.062 4.120 0.000 0.000 0.279 27 V C 1.366 177.521 176.094 0.102 0.000 0.968 27 V CA 1.327 63.705 62.300 0.129 0.000 1.157 27 V CB -1.497 30.385 31.823 0.098 0.000 0.938 27 V HN 1.223 nan 8.190 nan 0.000 0.464 28 G N 3.811 112.744 108.800 0.222 0.000 2.620 28 G HA2 -0.409 3.551 3.960 0.000 0.000 0.315 28 G HA3 -0.409 3.551 3.960 0.000 0.000 0.315 28 G C 0.286 175.249 174.900 0.106 0.000 1.179 28 G CA 0.474 45.709 45.100 0.225 0.000 0.971 28 G HN 1.163 nan 8.290 nan 0.000 0.544 29 Q N -0.789 119.037 119.800 0.042 0.000 2.464 29 Q HA -0.163 4.177 4.340 0.000 0.000 0.304 29 Q C -0.201 175.808 176.000 0.014 0.000 1.401 29 Q CA 0.912 56.707 55.803 -0.014 0.000 0.806 29 Q CB -1.061 27.603 28.738 -0.124 0.000 1.134 29 Q HN 0.697 nan 8.270 nan 0.000 0.411 30 E N 0.997 121.241 120.200 0.072 0.000 2.528 30 E HA -0.019 4.331 4.350 0.000 0.000 0.237 30 E C 0.308 176.949 176.600 0.068 0.000 1.408 30 E CA 0.927 57.380 56.400 0.088 0.000 1.571 30 E CB 0.062 29.816 29.700 0.091 0.000 1.395 30 E HN 0.586 nan 8.360 nan 0.000 0.438 31 D N -2.143 118.289 120.400 0.055 0.000 2.474 31 D HA -0.090 4.550 4.640 0.000 0.000 0.108 31 D C 1.377 177.720 176.300 0.071 0.000 1.491 31 D CA -0.281 53.760 54.000 0.067 0.000 1.401 31 D CB -0.925 39.920 40.800 0.076 0.000 2.273 31 D HN 0.075 nan 8.370 nan 0.000 0.229 32 M N 1.388 121.025 119.600 0.062 0.000 2.089 32 M HA -0.126 4.354 4.480 0.000 0.000 0.257 32 M C 1.610 177.990 176.300 0.133 0.000 1.071 32 M CA 2.136 57.488 55.300 0.088 0.000 1.096 32 M CB -0.361 32.281 32.600 0.070 0.000 1.330 32 M HN 0.124 nan 8.290 nan 0.000 0.403 33 K N -0.465 119.966 120.400 0.052 0.000 2.000 33 K HA -0.228 4.092 4.320 0.000 0.000 0.218 33 K C 1.952 178.686 176.600 0.223 0.000 1.053 33 K CA 1.985 58.324 56.287 0.087 0.000 0.946 33 K CB -0.968 31.363 32.500 -0.282 0.000 0.723 33 K HN 0.375 nan 8.250 nan 0.000 0.446 34 L N 1.066 122.368 121.223 0.131 0.000 2.083 34 L HA -0.139 4.201 4.340 0.000 0.000 0.209 34 L C 2.206 179.164 176.870 0.146 0.000 1.083 34 L CA 1.800 56.722 54.840 0.137 0.000 0.752 34 L CB -0.715 41.407 42.059 0.104 0.000 0.899 34 L HN 0.218 nan 8.230 nan 0.000 0.433 35 A N -0.341 122.564 122.820 0.141 0.000 1.865 35 A HA -0.224 4.096 4.320 0.000 0.000 0.217 35 A C 2.263 179.948 177.584 0.168 0.000 1.191 35 A CA 2.226 54.346 52.037 0.138 0.000 0.623 35 A CB -1.013 18.062 19.000 0.125 0.000 0.826 35 A HN 0.498 nan 8.150 nan 0.000 0.444 36 L N -0.690 120.662 121.223 0.215 0.000 2.083 36 L HA -0.186 4.154 4.340 0.000 0.000 0.209 36 L C 2.555 179.565 176.870 0.234 0.000 1.083 36 L CA 0.964 55.961 54.840 0.262 0.000 0.752 36 L CB -0.572 41.630 42.059 0.238 0.000 0.899 36 L HN 0.390 nan 8.230 nan 0.000 0.433 37 L N -0.632 120.707 121.223 0.194 0.000 2.046 37 L HA -0.222 4.118 4.340 0.000 0.000 0.208 37 L C 2.524 179.473 176.870 0.131 0.000 1.077 37 L CA 1.116 56.049 54.840 0.155 0.000 0.747 37 L CB -0.464 41.690 42.059 0.157 0.000 0.896 37 L HN 0.264 nan 8.230 nan 0.000 0.432 38 L N -0.374 120.922 121.223 0.122 0.000 1.994 38 L HA -0.208 4.132 4.340 0.000 0.000 0.208 38 L C 2.826 179.744 176.870 0.080 0.000 1.071 38 L CA 2.029 56.925 54.840 0.093 0.000 0.745 38 L CB -1.210 40.901 42.059 0.087 0.000 0.892 38 L HN 0.438 nan 8.230 nan 0.000 0.431 39 T N -2.134 112.475 114.554 0.091 0.000 2.881 39 T HA -0.129 4.221 4.350 0.000 0.000 0.270 39 T C 1.894 176.608 174.700 0.023 0.000 1.068 39 T CA 0.915 63.043 62.100 0.047 0.000 1.131 39 T CB -0.415 68.477 68.868 0.040 0.000 0.871 39 T HN 0.354 nan 8.240 nan 0.000 0.479 40 A N 1.062 123.939 122.820 0.095 0.000 1.972 40 A HA 0.098 4.418 4.320 0.000 0.000 0.219 40 A C 2.553 180.172 177.584 0.057 0.000 1.169 40 A CA 1.353 53.454 52.037 0.107 0.000 0.635 40 A CB -0.846 18.259 19.000 0.174 0.000 0.810 40 A HN 0.440 nan 8.150 nan 0.000 0.446 41 V N -0.283 119.663 119.914 0.052 0.000 2.346 41 V HA -0.007 4.113 4.120 0.000 0.000 0.244 41 V C 0.687 176.791 176.094 0.017 0.000 1.037 41 V CA 1.752 64.075 62.300 0.037 0.000 1.029 41 V CB -0.527 31.321 31.823 0.041 0.000 0.663 41 V HN 0.712 nan 8.190 nan 0.000 0.454 42 D N -1.028 119.379 120.400 0.011 0.000 2.890 42 D HA 0.272 4.912 4.640 0.000 0.000 0.233 42 D C -2.240 174.049 176.300 -0.018 0.000 1.306 42 D CA -1.479 52.517 54.000 -0.006 0.000 0.929 42 D CB 2.270 43.070 40.800 -0.000 0.000 1.512 42 D HN -0.036 nan 8.370 nan 0.000 0.568 43 P HA 0.093 nan 4.420 nan 0.000 0.231 43 P C 1.311 178.578 177.300 -0.054 0.000 1.168 43 P CA 0.306 63.366 63.100 -0.066 0.000 0.779 43 P CB 0.354 31.989 31.700 -0.109 0.000 0.844 44 G N 0.935 109.708 108.800 -0.045 0.000 2.470 44 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 44 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 44 G C 1.544 176.434 174.900 -0.016 0.000 1.121 44 G CA 0.155 45.233 45.100 -0.037 0.000 0.766 44 G HN 0.242 nan 8.290 nan 0.000 0.553 45 I N 0.707 121.277 120.570 -0.001 0.000 2.399 45 I HA 0.057 4.227 4.170 0.000 0.000 0.254 45 I C 1.508 177.641 176.117 0.026 0.000 1.146 45 I CA 0.987 62.300 61.300 0.021 0.000 1.412 45 I CB -0.492 37.529 38.000 0.034 0.000 1.076 45 I HN 0.361 nan 8.210 nan 0.000 0.432 46 G N -0.334 108.470 108.800 0.007 0.000 2.428 46 G HA2 0.148 4.108 3.960 0.000 0.000 0.681 46 G HA3 0.148 4.108 3.960 0.000 0.000 0.681 46 G C -0.191 174.725 174.900 0.027 0.000 1.340 46 G CA -0.732 44.367 45.100 -0.002 0.000 0.915 46 G HN 0.370 nan 8.290 nan 0.000 0.645 47 G N -1.303 107.494 108.800 -0.005 0.000 2.491 47 G HA2 0.572 4.532 3.960 0.000 0.000 0.242 47 G HA3 0.572 4.532 3.960 0.000 0.000 0.242 47 G C 0.332 175.454 174.900 0.371 0.000 1.266 47 G CA 0.200 45.388 45.100 0.147 0.000 0.844 47 G HN 1.440 nan 8.290 nan 0.000 0.571 48 V N 3.232 123.328 119.914 0.303 0.000 2.356 48 V HA 0.122 4.242 4.120 0.000 0.000 0.258 48 V C 0.206 176.313 176.094 0.023 0.000 1.065 48 V CA -0.550 61.855 62.300 0.174 0.000 0.935 48 V CB 0.611 32.527 31.823 0.155 0.000 1.061 48 V HN 0.545 nan 8.190 nan 0.000 0.484 49 L N 7.571 128.695 121.223 -0.166 0.000 2.260 49 L HA 0.471 4.811 4.340 0.000 0.000 0.289 49 L C -0.128 176.400 176.870 -0.570 0.000 1.057 49 L CA 0.389 54.843 54.840 -0.643 0.000 0.811 49 L CB 1.326 42.889 42.059 -0.827 0.000 1.184 49 L HN 0.418 nan 8.230 nan 0.000 0.429 50 V N 6.850 126.480 119.914 -0.473 0.000 2.311 50 V HA 0.327 4.447 4.120 0.000 0.000 0.275 50 V C 0.464 176.379 176.094 -0.298 0.000 1.022 50 V CA -0.537 61.587 62.300 -0.294 0.000 0.830 50 V CB 0.291 32.073 31.823 -0.069 0.000 1.012 50 V HN 0.566 nan 8.190 nan 0.000 0.452 51 F N 2.296 122.220 119.950 -0.043 0.000 2.023 51 F HA 0.660 5.187 4.527 -0.000 0.000 0.234 51 F C 1.506 177.295 175.800 -0.018 0.000 0.954 51 F CA 0.970 58.946 58.000 -0.039 0.000 1.180 51 F CB -0.411 38.571 39.000 -0.029 0.000 1.932 51 F HN 0.759 nan 8.300 nan 0.000 0.556 52 G N 0.156 109.096 108.800 0.233 0.000 2.814 52 G HA2 -0.098 3.862 3.960 0.000 0.000 0.677 52 G HA3 -0.098 3.862 3.960 0.000 0.000 0.677 52 G C -0.759 174.187 174.900 0.078 0.000 1.429 52 G CA -0.356 44.813 45.100 0.114 0.000 0.868 52 G HN 0.874 nan 8.290 nan 0.000 0.553 53 D N -0.437 119.993 120.400 0.050 0.000 2.403 53 D HA 0.203 4.843 4.640 0.000 0.000 0.278 53 D C 1.935 178.254 176.300 0.033 0.000 1.230 53 D CA 0.170 54.191 54.000 0.035 0.000 1.062 53 D CB 0.128 40.942 40.800 0.023 0.000 1.119 53 D HN 0.789 nan 8.370 nan 0.000 0.557 54 R N -1.173 119.342 120.500 0.024 0.000 2.093 54 R HA 0.080 4.420 4.340 0.000 0.000 0.224 54 R C 2.183 178.489 176.300 0.010 0.000 1.101 54 R CA 0.945 57.059 56.100 0.022 0.000 0.979 54 R CB -1.124 29.186 30.300 0.017 0.000 0.877 54 R HN 0.468 nan 8.270 nan 0.000 0.441 55 G N 1.589 110.391 108.800 0.004 0.000 2.501 55 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 55 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 55 G C 1.509 176.401 174.900 -0.014 0.000 1.114 55 G CA 1.186 46.281 45.100 -0.009 0.000 0.757 55 G HN 0.566 nan 8.290 nan 0.000 0.559 56 T N -1.731 112.824 114.554 0.001 0.000 2.897 56 T HA 0.178 4.528 4.350 0.000 0.000 0.271 56 T C 1.964 176.651 174.700 -0.021 0.000 1.084 56 T CA 1.049 63.150 62.100 0.001 0.000 1.123 56 T CB -0.487 68.396 68.868 0.025 0.000 0.865 56 T HN 1.397 nan 8.240 nan 0.000 0.496 57 G N 2.076 110.857 108.800 -0.031 0.000 2.272 57 G HA2 -0.312 3.648 3.960 0.000 0.000 0.280 57 G HA3 -0.312 3.648 3.960 0.000 0.000 0.280 57 G C 0.599 175.461 174.900 -0.064 0.000 1.067 57 G CA 0.506 45.565 45.100 -0.068 0.000 0.902 57 G HN 0.601 nan 8.290 nan 0.000 0.500 58 K N 0.455 120.846 120.400 -0.015 0.000 2.020 58 K HA -0.190 4.130 4.320 0.000 0.000 0.212 58 K C 2.916 179.418 176.600 -0.162 0.000 1.050 58 K CA 2.041 58.336 56.287 0.013 0.000 0.929 58 K CB -0.406 32.198 32.500 0.172 0.000 0.714 58 K HN 0.701 nan 8.250 nan 0.000 0.443 59 S N 0.941 116.388 115.700 -0.422 0.000 2.383 59 S HA -0.172 4.298 4.470 0.000 0.000 0.229 59 S C 2.119 176.495 174.600 -0.373 0.000 1.030 59 S CA 1.850 59.565 58.200 -0.809 0.000 1.002 59 S CB -0.985 61.749 63.200 -0.776 0.000 0.829 59 S HN 0.236 nan 8.310 nan 0.000 0.467 60 T N 3.008 117.430 114.554 -0.219 0.000 2.684 60 T HA -0.040 4.310 4.350 0.000 0.000 0.267 60 T C 2.249 176.933 174.700 -0.027 0.000 1.036 60 T CA 1.558 63.582 62.100 -0.127 0.000 1.148 60 T CB -0.947 67.826 68.868 -0.158 0.000 0.863 60 T HN 0.643 nan 8.240 nan 0.000 0.436 61 A N 1.153 123.980 122.820 0.012 0.000 1.883 61 A HA -0.075 4.245 4.320 0.000 0.000 0.217 61 A C 2.637 180.303 177.584 0.137 0.000 1.186 61 A CA 1.682 53.834 52.037 0.192 0.000 0.624 61 A CB -1.168 17.935 19.000 0.172 0.000 0.822 61 A HN 0.350 nan 8.150 nan 0.000 0.444 62 V N 0.138 120.031 119.914 -0.035 0.000 2.255 62 V HA -0.320 3.800 4.120 0.000 0.000 0.247 62 V C 2.639 178.576 176.094 -0.262 0.000 1.051 62 V CA 2.434 64.640 62.300 -0.157 0.000 1.018 62 V CB -0.902 30.855 31.823 -0.110 0.000 0.641 62 V HN 0.538 nan 8.190 nan 0.000 0.445 63 R N 0.001 120.392 120.500 -0.181 0.000 2.115 63 R HA -0.018 4.322 4.340 0.000 0.000 0.230 63 R C 2.414 178.646 176.300 -0.113 0.000 1.111 63 R CA 1.217 57.228 56.100 -0.149 0.000 0.976 63 R CB -0.542 29.692 30.300 -0.109 0.000 0.870 63 R HN 0.547 nan 8.270 nan 0.000 0.445 64 A N 1.373 124.177 122.820 -0.026 0.000 1.933 64 A HA -0.155 4.165 4.320 0.000 0.000 0.218 64 A C 2.070 179.603 177.584 -0.084 0.000 1.175 64 A CA 0.994 53.088 52.037 0.095 0.000 0.628 64 A CB -0.370 18.842 19.000 0.354 0.000 0.814 64 A HN 0.226 nan 8.150 nan 0.000 0.444 65 L N -0.144 120.788 121.223 -0.486 0.000 2.046 65 L HA -0.046 4.294 4.340 0.000 0.000 0.208 65 L C 2.624 179.211 176.870 -0.472 0.000 1.077 65 L CA 2.139 56.437 54.840 -0.903 0.000 0.747 65 L CB -0.778 40.507 42.059 -1.291 0.000 0.896 65 L HN 0.331 nan 8.230 nan 0.000 0.432 66 A N -0.583 122.002 122.820 -0.392 0.000 2.024 66 A HA -0.128 4.192 4.320 0.000 0.000 0.220 66 A C 2.421 179.925 177.584 -0.134 0.000 1.164 66 A CA 1.713 53.607 52.037 -0.238 0.000 0.643 66 A CB -1.022 17.869 19.000 -0.181 0.000 0.806 66 A HN 0.598 nan 8.150 nan 0.000 0.451 67 A N 0.230 122.984 122.820 -0.110 0.000 1.898 67 A HA 0.072 4.392 4.320 0.000 0.000 0.216 67 A C 2.036 179.574 177.584 -0.076 0.000 1.181 67 A CA 1.563 53.564 52.037 -0.060 0.000 0.620 67 A CB -0.624 18.371 19.000 -0.008 0.000 0.819 67 A HN 1.015 nan 8.150 nan 0.000 0.442 68 L N -1.580 119.592 121.223 -0.086 0.000 2.313 68 L HA 0.278 4.618 4.340 0.000 0.000 0.214 68 L C 0.613 177.443 176.870 -0.067 0.000 1.119 68 L CA 0.599 55.386 54.840 -0.089 0.000 0.809 68 L CB -1.051 41.010 42.059 0.005 0.000 0.933 68 L HN 0.155 nan 8.230 nan 0.000 0.449 69 L N 2.570 123.746 121.223 -0.079 0.000 2.477 69 L HA 0.227 4.567 4.340 0.000 0.000 0.272 69 L C -1.816 175.037 176.870 -0.028 0.000 1.157 69 L CA -1.634 53.178 54.840 -0.046 0.000 0.889 69 L CB -0.257 41.772 42.059 -0.050 0.000 1.158 69 L HN -0.004 nan 8.230 nan 0.000 0.473 70 P HA -0.051 nan 4.420 nan 0.000 0.262 70 P C -0.572 176.727 177.300 -0.002 0.000 1.182 70 P CA 0.032 63.127 63.100 -0.009 0.000 0.761 70 P CB 0.321 32.021 31.700 -0.000 0.000 0.795 71 E N 2.624 122.821 120.200 -0.005 0.000 2.585 71 E HA -0.036 4.314 4.350 0.000 0.000 0.252 71 E C 0.391 176.996 176.600 0.008 0.000 0.981 71 E CA -0.011 56.389 56.400 0.000 0.000 0.943 71 E CB -0.108 29.590 29.700 -0.004 0.000 0.923 71 E HN 0.336 nan 8.360 nan 0.000 0.486 72 I N 0.671 121.251 120.570 0.017 0.000 2.634 72 I HA -0.002 4.168 4.170 0.000 0.000 0.284 72 I C 0.615 176.742 176.117 0.016 0.000 1.124 72 I CA -0.495 60.818 61.300 0.022 0.000 1.417 72 I CB 0.488 38.509 38.000 0.035 0.000 1.396 72 I HN 0.258 nan 8.210 nan 0.000 0.571 73 E N 5.390 125.599 120.200 0.014 0.000 2.290 73 E HA 0.642 4.992 4.350 0.000 0.000 0.277 73 E C -0.556 176.051 176.600 0.010 0.000 1.035 73 E CA -0.519 55.887 56.400 0.009 0.000 0.873 73 E CB 1.051 30.755 29.700 0.007 0.000 1.029 73 E HN 0.983 nan 8.360 nan 0.000 0.419 74 A N 2.712 125.536 122.820 0.007 0.000 2.567 74 A HA 0.407 4.727 4.320 0.000 0.000 0.291 74 A C -0.832 176.751 177.584 -0.001 0.000 1.048 74 A CA -0.778 51.262 52.037 0.005 0.000 0.661 74 A CB 0.853 19.860 19.000 0.012 0.000 1.288 74 A HN 0.337 nan 8.150 nan 0.000 0.424 75 V N 1.658 121.568 119.914 -0.007 0.000 2.843 75 V HA 0.077 4.197 4.120 0.000 0.000 0.305 75 V C 1.715 177.803 176.094 -0.010 0.000 1.065 75 V CA 0.933 63.225 62.300 -0.013 0.000 1.116 75 V CB 1.040 32.849 31.823 -0.024 0.000 0.968 75 V HN 1.121 nan 8.190 nan 0.000 0.487 76 E N 3.386 123.579 120.200 -0.010 0.000 1.987 76 E HA -0.102 4.248 4.350 0.000 0.000 0.200 76 E C 1.380 177.974 176.600 -0.010 0.000 0.990 76 E CA 1.018 57.413 56.400 -0.008 0.000 0.859 76 E CB -0.315 29.380 29.700 -0.008 0.000 0.805 76 E HN 0.874 nan 8.360 nan 0.000 0.499 77 G N 0.817 109.610 108.800 -0.013 0.000 2.916 77 G HA2 0.221 4.181 3.960 0.000 0.000 0.280 77 G HA3 0.221 4.181 3.960 0.000 0.000 0.280 77 G C -0.934 173.953 174.900 -0.022 0.000 0.758 77 G CA -0.054 45.038 45.100 -0.013 0.000 1.993 77 G HN 0.287 nan 8.290 nan 0.000 0.564 78 C N 4.704 123.992 119.300 -0.020 0.000 2.832 78 C HA 0.556 5.016 4.460 0.000 0.000 0.383 78 C C -1.380 173.601 174.990 -0.016 0.000 1.046 78 C CA -1.336 57.662 59.018 -0.033 0.000 1.242 78 C CB 1.992 29.704 27.740 -0.046 0.000 1.693 78 C HN 0.459 nan 8.230 nan 0.000 0.497 79 P HA -0.117 nan 4.420 nan 0.000 0.212 79 P C 1.637 178.955 177.300 0.030 0.000 1.180 79 P CA 3.030 66.141 63.100 0.017 0.000 0.906 79 P CB -0.259 31.464 31.700 0.038 0.000 0.782 80 V N -3.028 116.897 119.914 0.019 0.000 2.688 80 V HA -0.125 3.995 4.120 0.000 0.000 0.256 80 V C 0.905 177.035 176.094 0.059 0.000 1.084 80 V CA 1.337 63.677 62.300 0.066 0.000 1.103 80 V CB -2.141 29.718 31.823 0.060 0.000 0.688 80 V HN 0.165 nan 8.190 nan 0.000 0.480 81 S N 0.470 116.182 115.700 0.021 0.000 3.608 81 S HA -0.162 4.308 4.470 0.000 0.000 0.382 81 S C 0.487 175.099 174.600 0.020 0.000 0.945 81 S CA 0.656 58.867 58.200 0.019 0.000 1.256 81 S CB -1.940 61.280 63.200 0.034 0.000 0.913 81 S HN 0.942 nan 8.310 nan 0.000 0.518 82 S N 1.965 117.666 115.700 0.002 0.000 2.572 82 S HA 0.218 4.688 4.470 0.000 0.000 0.279 82 S C -0.793 173.806 174.600 -0.001 0.000 1.341 82 S CA -1.128 57.073 58.200 0.002 0.000 1.043 82 S CB 0.801 63.990 63.200 -0.018 0.000 0.887 82 S HN 0.226 nan 8.310 nan 0.000 0.516 83 P HA -0.085 nan 4.420 nan 0.000 0.211 83 P C 0.184 177.481 177.300 -0.005 0.000 1.179 83 P CA 1.123 64.225 63.100 0.002 0.000 0.910 83 P CB 0.008 31.711 31.700 0.005 0.000 0.785 84 N N -1.447 117.248 118.700 -0.008 0.000 2.466 84 N HA 0.062 4.802 4.740 0.000 0.000 0.294 84 N C 0.844 176.342 175.510 -0.021 0.000 1.129 84 N CA -0.500 52.542 53.050 -0.013 0.000 0.931 84 N CB 0.749 39.230 38.487 -0.011 0.000 1.193 84 N HN -0.242 nan 8.380 nan 0.000 0.500 85 V N 0.941 120.841 119.914 -0.024 0.000 2.594 85 V HA -0.207 3.913 4.120 0.000 0.000 0.253 85 V C 1.560 177.632 176.094 -0.037 0.000 1.069 85 V CA 1.687 63.967 62.300 -0.033 0.000 1.082 85 V CB -1.011 30.794 31.823 -0.029 0.000 0.680 85 V HN 0.642 nan 8.190 nan 0.000 0.469 86 E N -0.164 120.020 120.200 -0.028 0.000 2.333 86 E HA -0.084 4.266 4.350 0.000 0.000 0.198 86 E C 1.683 178.264 176.600 -0.030 0.000 1.007 86 E CA 0.886 57.270 56.400 -0.026 0.000 0.845 86 E CB -0.274 29.415 29.700 -0.018 0.000 0.766 86 E HN 0.554 nan 8.360 nan 0.000 0.507 87 M N 0.346 119.927 119.600 -0.032 0.000 2.475 87 M HA 0.148 4.628 4.480 0.000 0.000 0.261 87 M C -0.427 175.840 176.300 -0.055 0.000 1.177 87 M CA -0.236 55.045 55.300 -0.032 0.000 0.979 87 M CB 0.703 33.293 32.600 -0.017 0.000 1.482 87 M HN -0.072 nan 8.290 nan 0.000 0.484 88 I N 2.165 122.687 120.570 -0.080 0.000 2.416 88 I HA 0.223 4.393 4.170 0.000 0.000 0.288 88 I C -1.927 174.074 176.117 -0.192 0.000 1.051 88 I CA -2.343 58.874 61.300 -0.138 0.000 1.375 88 I CB 0.091 38.011 38.000 -0.134 0.000 1.407 88 I HN -0.079 nan 8.210 nan 0.000 0.516 89 P HA 0.074 nan 4.420 nan 0.000 0.265 89 P C 0.247 177.262 177.300 -0.475 0.000 1.193 89 P CA -0.035 62.812 63.100 -0.422 0.000 0.765 89 P CB 0.650 31.892 31.700 -0.763 0.000 0.823 90 D N 2.414 122.671 120.400 -0.238 0.000 2.127 90 D HA -0.227 4.413 4.640 0.000 0.000 0.190 90 D C 1.675 177.924 176.300 -0.084 0.000 1.000 90 D CA 1.523 55.462 54.000 -0.101 0.000 0.839 90 D CB -0.655 40.162 40.800 0.029 0.000 0.955 90 D HN 0.627 nan 8.370 nan 0.000 0.446 91 W N 1.703 123.022 121.300 0.032 0.000 2.387 91 W HA 0.083 4.743 4.660 -0.000 0.000 0.272 91 W C 0.644 177.206 176.519 0.073 0.000 1.224 91 W CA 0.300 57.680 57.345 0.060 0.000 1.210 91 W CB -0.962 28.546 29.460 0.081 0.000 1.125 91 W HN -0.095 nan 8.180 nan 0.000 0.572 92 A N 1.676 124.196 122.820 -0.499 0.000 2.346 92 A HA 0.444 4.764 4.320 0.000 0.000 0.252 92 A C -0.049 177.451 177.584 -0.140 0.000 1.089 92 A CA 0.433 52.225 52.037 -0.407 0.000 0.797 92 A CB 0.258 18.831 19.000 -0.712 0.000 1.047 92 A HN 0.145 nan 8.150 nan 0.000 0.494 93 T N 1.556 116.066 114.554 -0.072 0.000 3.317 93 T HA 0.339 4.689 4.350 0.000 0.000 0.361 93 T C -0.593 174.082 174.700 -0.041 0.000 1.499 93 T CA -0.272 61.808 62.100 -0.033 0.000 1.529 93 T CB 0.090 68.967 68.868 0.014 0.000 0.997 93 T HN 0.403 nan 8.240 nan 0.000 0.624 94 V N 4.183 124.057 119.914 -0.066 0.000 2.470 94 V HA 0.211 4.331 4.120 0.000 0.000 0.276 94 V C 1.249 177.323 176.094 -0.034 0.000 1.040 94 V CA 0.072 62.340 62.300 -0.054 0.000 1.008 94 V CB 0.542 32.324 31.823 -0.068 0.000 0.990 94 V HN 0.743 nan 8.190 nan 0.000 0.477 95 L N 3.063 124.272 121.223 -0.023 0.000 2.187 95 L HA 0.116 4.456 4.340 0.000 0.000 0.197 95 L C 1.365 178.226 176.870 -0.016 0.000 1.090 95 L CA 0.527 55.358 54.840 -0.016 0.000 0.781 95 L CB -0.220 41.833 42.059 -0.010 0.000 0.956 95 L HN 0.554 nan 8.230 nan 0.000 0.463 96 S N 0.954 116.645 115.700 -0.015 0.000 2.700 96 S HA 0.048 4.518 4.470 0.000 0.000 0.321 96 S C 0.852 175.442 174.600 -0.017 0.000 1.161 96 S CA -0.188 58.004 58.200 -0.014 0.000 1.078 96 S CB -0.086 63.107 63.200 -0.011 0.000 1.302 96 S HN 0.390 nan 8.310 nan 0.000 0.540 97 T N 0.198 114.741 114.554 -0.017 0.000 3.667 97 T HA 0.095 4.445 4.350 0.000 0.000 0.240 97 T C 0.092 174.783 174.700 -0.015 0.000 0.919 97 T CA -0.697 61.391 62.100 -0.019 0.000 0.928 97 T CB -0.741 68.115 68.868 -0.020 0.000 1.151 97 T HN 0.248 nan 8.240 nan 0.000 0.644 98 N N 1.707 120.399 118.700 -0.013 0.000 2.437 98 N HA 0.246 4.986 4.740 0.000 0.000 0.243 98 N C -0.579 174.925 175.510 -0.010 0.000 1.041 98 N CA -0.413 52.631 53.050 -0.010 0.000 0.940 98 N CB 1.582 40.064 38.487 -0.008 0.000 1.133 98 N HN 0.204 nan 8.380 nan 0.000 0.506 99 V N 4.859 124.768 119.914 -0.009 0.000 2.387 99 V HA 0.266 4.386 4.120 0.000 0.000 0.260 99 V C 0.923 177.014 176.094 -0.005 0.000 1.054 99 V CA -0.171 62.124 62.300 -0.007 0.000 0.967 99 V CB -0.885 30.934 31.823 -0.007 0.000 1.036 99 V HN 0.499 nan 8.190 nan 0.000 0.481 100 I N 2.599 123.166 120.570 -0.004 0.000 3.516 100 I HA 0.779 4.949 4.170 0.000 0.000 0.307 100 I C -0.488 175.629 176.117 -0.000 0.000 1.157 100 I CA -1.512 59.786 61.300 -0.003 0.000 0.983 100 I CB 1.996 39.994 38.000 -0.003 0.000 1.351 100 I HN 0.175 nan 8.210 nan 0.000 0.484 101 R N 1.926 122.426 120.500 -0.001 0.000 2.532 101 R HA 0.626 4.966 4.340 0.000 0.000 0.295 101 R C -1.231 175.069 176.300 0.000 0.000 0.968 101 R CA -0.658 55.443 56.100 0.001 0.000 0.916 101 R CB 1.706 32.006 30.300 -0.001 0.000 1.124 101 R HN 0.795 nan 8.270 nan 0.000 0.463 102 K N 0.939 121.340 120.400 0.003 0.000 2.562 102 K HA 0.459 4.779 4.320 0.000 0.000 0.267 102 K C -2.962 173.641 176.600 0.004 0.000 0.938 102 K CA -1.830 54.458 56.287 0.002 0.000 0.840 102 K CB 2.419 34.921 32.500 0.004 0.000 1.390 102 K HN 0.197 nan 8.250 nan 0.000 0.428 103 P HA -0.073 nan 4.420 nan 0.000 0.267 103 P C -0.402 176.903 177.300 0.008 0.000 1.201 103 P CA 0.165 63.263 63.100 -0.003 0.000 0.775 103 P CB 0.133 31.827 31.700 -0.010 0.000 0.854 104 T N 4.659 119.219 114.554 0.009 0.000 2.831 104 T HA 0.114 4.464 4.350 0.000 0.000 0.291 104 T C -1.749 172.976 174.700 0.042 0.000 0.981 104 T CA -0.505 61.617 62.100 0.037 0.000 1.174 104 T CB -0.878 68.012 68.868 0.037 0.000 0.929 104 T HN 0.407 nan 8.240 nan 0.000 0.532 105 P HA 0.230 nan 4.420 nan 0.000 0.271 105 P C -1.007 176.337 177.300 0.073 0.000 1.233 105 P CA -0.213 62.921 63.100 0.055 0.000 0.764 105 P CB 0.525 32.262 31.700 0.061 0.000 0.825 106 V N 5.191 125.131 119.914 0.043 0.000 2.447 106 V HA 0.211 4.331 4.120 0.000 0.000 0.292 106 V C 0.175 176.282 176.094 0.022 0.000 1.021 106 V CA -0.667 61.663 62.300 0.051 0.000 0.850 106 V CB 2.158 33.994 31.823 0.021 0.000 1.005 106 V HN 0.271 nan 8.190 nan 0.000 0.426 107 V N 3.565 123.486 119.914 0.011 0.000 2.513 107 V HA 0.515 4.635 4.120 0.000 0.000 0.299 107 V C -0.475 175.640 176.094 0.036 0.000 1.035 107 V CA -0.743 61.558 62.300 0.002 0.000 0.889 107 V CB 2.136 33.939 31.823 -0.033 0.000 0.988 107 V HN 0.770 nan 8.190 nan 0.000 0.440 108 D N 3.957 124.395 120.400 0.064 0.000 2.225 108 D HA 0.260 4.900 4.640 0.000 0.000 0.248 108 D C -0.462 175.875 176.300 0.061 0.000 1.096 108 D CA -0.298 53.786 54.000 0.140 0.000 0.863 108 D CB 2.255 43.157 40.800 0.170 0.000 1.156 108 D HN 0.229 nan 8.370 nan 0.000 0.450 109 L N 5.211 126.451 121.223 0.029 0.000 2.270 109 L HA 0.302 4.642 4.340 0.000 0.000 0.286 109 L C -2.429 174.426 176.870 -0.025 0.000 1.059 109 L CA -1.574 53.254 54.840 -0.020 0.000 0.839 109 L CB 0.808 42.835 42.059 -0.053 0.000 1.221 109 L HN 0.061 nan 8.230 nan 0.000 0.431 110 P HA 0.077 nan 4.420 nan 0.000 0.275 110 P C -0.254 177.032 177.300 -0.023 0.000 1.227 110 P CA -0.557 62.538 63.100 -0.007 0.000 0.781 110 P CB 1.555 33.257 31.700 0.003 0.000 0.906 111 L N 2.301 123.509 121.223 -0.026 0.000 2.453 111 L HA 0.304 4.644 4.340 0.000 0.000 0.272 111 L C 1.369 178.228 176.870 -0.019 0.000 1.182 111 L CA 1.383 56.205 54.840 -0.030 0.000 0.858 111 L CB -0.384 41.657 42.059 -0.029 0.000 1.120 111 L HN 0.847 nan 8.230 nan 0.000 0.474 112 G N 3.013 111.802 108.800 -0.020 0.000 2.218 112 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 112 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 112 G C 0.038 174.936 174.900 -0.004 0.000 0.994 112 G CA -0.015 45.080 45.100 -0.008 0.000 0.637 112 G HN 0.659 nan 8.290 nan 0.000 0.505 113 V N 3.006 122.914 119.914 -0.011 0.000 2.655 113 V HA 0.539 4.659 4.120 0.000 0.000 0.300 113 V C 1.168 177.263 176.094 0.003 0.000 1.044 113 V CA 0.608 62.904 62.300 -0.007 0.000 1.095 113 V CB 1.111 32.926 31.823 -0.012 0.000 0.952 113 V HN 1.304 nan 8.190 nan 0.000 0.485 114 S N 3.797 119.505 115.700 0.013 0.000 2.572 114 S HA 0.133 4.603 4.470 0.000 0.000 0.279 114 S C 1.024 175.650 174.600 0.042 0.000 1.341 114 S CA 0.328 58.549 58.200 0.035 0.000 1.043 114 S CB 0.967 64.183 63.200 0.026 0.000 0.887 114 S HN 0.923 nan 8.310 nan 0.000 0.516 115 E N 1.528 121.782 120.200 0.090 0.000 2.160 115 E HA -0.249 4.101 4.350 0.000 0.000 0.195 115 E C 0.754 177.390 176.600 0.061 0.000 0.991 115 E CA 1.872 58.332 56.400 0.101 0.000 0.810 115 E CB -0.286 29.528 29.700 0.190 0.000 0.742 115 E HN 0.858 nan 8.360 nan 0.000 0.466 116 D N -0.066 120.357 120.400 0.038 0.000 2.087 116 D HA -0.186 4.454 4.640 0.000 0.000 0.192 116 D C 1.929 178.214 176.300 -0.025 0.000 0.993 116 D CA 1.394 55.396 54.000 0.004 0.000 0.828 116 D CB -0.164 40.629 40.800 -0.011 0.000 0.968 116 D HN 0.114 nan 8.370 nan 0.000 0.448 117 R N 0.438 120.926 120.500 -0.021 0.000 2.193 117 R HA -0.041 4.299 4.340 0.000 0.000 0.229 117 R C 2.118 178.408 176.300 -0.016 0.000 1.110 117 R CA 0.342 56.422 56.100 -0.033 0.000 0.988 117 R CB -0.248 30.038 30.300 -0.024 0.000 0.871 117 R HN 0.140 nan 8.270 nan 0.000 0.458 118 V N 0.614 120.533 119.914 0.009 0.000 2.229 118 V HA -0.226 3.894 4.120 0.000 0.000 0.243 118 V C 2.386 178.521 176.094 0.068 0.000 1.042 118 V CA 2.076 64.394 62.300 0.029 0.000 1.000 118 V CB -0.462 31.382 31.823 0.035 0.000 0.637 118 V HN 0.249 nan 8.190 nan 0.000 0.446 119 V N -1.582 118.388 119.914 0.093 0.000 2.379 119 V HA 0.585 4.705 4.120 0.000 0.000 0.243 119 V C 0.919 177.120 176.094 0.177 0.000 1.035 119 V CA 1.195 63.602 62.300 0.179 0.000 1.035 119 V CB -0.658 31.276 31.823 0.186 0.000 0.673 119 V HN 0.764 nan 8.190 nan 0.000 0.457 120 G N -1.083 107.705 108.800 -0.020 0.000 2.386 120 G HA2 0.615 4.575 3.960 0.000 0.000 0.302 120 G HA3 0.615 4.575 3.960 0.000 0.000 0.302 120 G C -0.884 173.722 174.900 -0.491 0.000 1.629 120 G CA -0.252 44.543 45.100 -0.507 0.000 0.917 120 G HN 0.930 nan 8.290 nan 0.000 0.676 121 A N -0.072 122.418 122.820 -0.550 0.000 2.271 121 A HA 0.928 5.248 4.320 0.000 0.000 0.288 121 A C -0.585 176.826 177.584 -0.288 0.000 1.094 121 A CA -0.517 51.339 52.037 -0.301 0.000 0.828 121 A CB 1.571 20.450 19.000 -0.201 0.000 1.091 121 A HN 1.979 nan 8.150 nan 0.000 0.493 122 L N 1.202 122.366 121.223 -0.098 0.000 2.611 122 L HA 0.403 4.743 4.340 0.000 0.000 0.263 122 L C -1.198 175.669 176.870 -0.004 0.000 0.969 122 L CA -0.258 54.576 54.840 -0.011 0.000 0.894 122 L CB 1.694 43.802 42.059 0.083 0.000 1.229 122 L HN 0.794 nan 8.230 nan 0.000 0.416 123 D N 3.340 123.737 120.400 -0.006 0.000 2.255 123 D HA 0.255 4.895 4.640 0.000 0.000 0.249 123 D C 1.557 177.864 176.300 0.011 0.000 1.078 123 D CA -0.344 53.656 54.000 -0.001 0.000 0.896 123 D CB 1.081 41.878 40.800 -0.004 0.000 1.194 123 D HN 0.491 nan 8.370 nan 0.000 0.429 124 I N 0.893 121.468 120.570 0.009 0.000 2.233 124 I HA -0.097 4.073 4.170 0.000 0.000 0.243 124 I C 1.211 177.335 176.117 0.013 0.000 1.093 124 I CA 1.127 62.434 61.300 0.011 0.000 1.380 124 I CB -1.038 36.967 38.000 0.008 0.000 1.067 124 I HN 0.369 nan 8.210 nan 0.000 0.413 125 E N 1.536 121.742 120.200 0.010 0.000 2.077 125 E HA -0.220 4.130 4.350 0.000 0.000 0.193 125 E C 2.341 178.950 176.600 0.015 0.000 0.989 125 E CA 1.267 57.673 56.400 0.011 0.000 0.800 125 E CB -0.509 29.196 29.700 0.008 0.000 0.746 125 E HN 0.573 nan 8.360 nan 0.000 0.452 126 R N 0.681 121.191 120.500 0.017 0.000 2.115 126 R HA -0.062 4.278 4.340 0.000 0.000 0.230 126 R C 2.185 178.504 176.300 0.032 0.000 1.111 126 R CA 1.166 57.280 56.100 0.023 0.000 0.976 126 R CB -0.093 30.220 30.300 0.022 0.000 0.870 126 R HN 0.141 nan 8.270 nan 0.000 0.445 127 A N 1.473 124.312 122.820 0.031 0.000 1.858 127 A HA -0.170 4.150 4.320 0.000 0.000 0.216 127 A C 2.068 179.670 177.584 0.031 0.000 1.190 127 A CA 1.701 53.759 52.037 0.036 0.000 0.617 127 A CB -0.635 18.384 19.000 0.032 0.000 0.827 127 A HN 0.492 nan 8.150 nan 0.000 0.443 128 I N -1.728 118.856 120.570 0.023 0.000 2.454 128 I HA -0.121 4.049 4.170 0.000 0.000 0.254 128 I C 2.027 178.157 176.117 0.021 0.000 1.156 128 I CA 2.023 63.335 61.300 0.020 0.000 1.433 128 I CB -0.801 37.208 38.000 0.015 0.000 1.082 128 I HN 0.068 nan 8.210 nan 0.000 0.432 129 S N 0.281 115.995 115.700 0.023 0.000 2.335 129 S HA 0.091 4.561 4.470 0.000 0.000 0.217 129 S C 0.835 175.452 174.600 0.029 0.000 1.032 129 S CA 1.123 59.337 58.200 0.024 0.000 0.985 129 S CB -0.112 63.102 63.200 0.023 0.000 0.896 129 S HN 0.353 nan 8.310 nan 0.000 0.445 130 K N 0.613 121.036 120.400 0.038 0.000 2.897 130 K HA 0.268 4.588 4.320 0.000 0.000 0.243 130 K C 0.592 177.229 176.600 0.062 0.000 1.189 130 K CA -0.032 56.283 56.287 0.047 0.000 1.032 130 K CB 0.675 33.204 32.500 0.049 0.000 1.302 130 K HN 0.255 nan 8.250 nan 0.000 0.568 131 G N 1.544 110.378 108.800 0.057 0.000 2.503 131 G HA2 -0.323 3.637 3.960 0.000 0.000 0.221 131 G HA3 -0.323 3.637 3.960 0.000 0.000 0.221 131 G C 1.222 176.179 174.900 0.096 0.000 1.131 131 G CA 1.201 46.340 45.100 0.065 0.000 0.756 131 G HN 0.619 nan 8.290 nan 0.000 0.572 132 E N 0.338 120.600 120.200 0.103 0.000 2.012 132 E HA -0.164 4.186 4.350 0.000 0.000 0.197 132 E C 1.399 178.132 176.600 0.221 0.000 1.007 132 E CA 1.051 57.542 56.400 0.152 0.000 0.816 132 E CB -0.045 29.728 29.700 0.123 0.000 0.762 132 E HN 0.155 nan 8.360 nan 0.000 0.451 133 K N 0.006 120.510 120.400 0.173 0.000 2.589 133 K HA 0.118 4.438 4.320 0.000 0.000 0.204 133 K C 0.901 177.601 176.600 0.167 0.000 1.029 133 K CA 0.478 56.879 56.287 0.190 0.000 1.177 133 K CB 0.635 33.209 32.500 0.123 0.000 0.902 133 K HN 0.179 nan 8.250 nan 0.000 0.501 134 A N 0.201 123.117 122.820 0.161 0.000 2.095 134 A HA 0.050 4.370 4.320 0.000 0.000 0.212 134 A C 0.535 178.188 177.584 0.115 0.000 1.162 134 A CA -0.165 51.940 52.037 0.113 0.000 0.753 134 A CB -0.128 18.925 19.000 0.088 0.000 0.840 134 A HN 0.264 nan 8.150 nan 0.000 0.468 135 F N 2.381 122.325 119.950 -0.010 0.000 2.471 135 F HA 0.294 4.821 4.527 0.000 0.000 0.365 135 F C -0.010 175.738 175.800 -0.088 0.000 1.095 135 F CA -0.696 57.219 58.000 -0.141 0.000 1.174 135 F CB 0.525 39.288 39.000 -0.395 0.000 1.105 135 F HN 0.082 nan 8.300 nan 0.000 0.535 136 E N 8.250 128.089 120.200 -0.601 0.000 2.259 136 E HA 0.192 4.542 4.350 0.000 0.000 0.281 136 E C -2.392 173.820 176.600 -0.647 0.000 1.027 136 E CA -2.093 54.067 56.400 -0.401 0.000 0.838 136 E CB 0.739 30.281 29.700 -0.263 0.000 1.066 136 E HN 0.366 nan 8.360 nan 0.000 0.401 137 P HA 0.017 nan 4.420 nan 0.000 0.266 137 P C 0.221 177.450 177.300 -0.119 0.000 1.215 137 P CA 0.057 63.115 63.100 -0.070 0.000 0.763 137 P CB 0.583 32.395 31.700 0.188 0.000 0.806 138 G N 2.711 111.446 108.800 -0.109 0.000 2.588 138 G HA2 0.182 4.142 3.960 0.000 0.000 0.278 138 G HA3 0.182 4.142 3.960 0.000 0.000 0.278 138 G C 1.213 176.125 174.900 0.021 0.000 1.307 138 G CA -0.795 44.278 45.100 -0.045 0.000 1.016 138 G HN 0.395 nan 8.290 nan 0.000 0.503 139 L N -0.763 120.467 121.223 0.012 0.000 2.043 139 L HA -0.141 4.199 4.340 0.000 0.000 0.212 139 L C 2.852 179.731 176.870 0.015 0.000 1.075 139 L CA 0.617 55.459 54.840 0.004 0.000 0.752 139 L CB -0.489 41.561 42.059 -0.015 0.000 0.891 139 L HN 0.300 nan 8.230 nan 0.000 0.432 140 L N -0.088 121.169 121.223 0.056 0.000 2.191 140 L HA -0.158 4.182 4.340 0.000 0.000 0.212 140 L C 2.742 179.764 176.870 0.254 0.000 1.103 140 L CA 1.830 56.725 54.840 0.092 0.000 0.769 140 L CB -1.142 41.056 42.059 0.232 0.000 0.908 140 L HN 0.179 nan 8.230 nan 0.000 0.438 141 A N -0.525 122.457 122.820 0.270 0.000 1.933 141 A HA -0.166 4.154 4.320 0.000 0.000 0.218 141 A C 2.278 179.953 177.584 0.151 0.000 1.175 141 A CA 1.251 53.428 52.037 0.233 0.000 0.628 141 A CB -0.400 18.620 19.000 0.032 0.000 0.814 141 A HN 0.391 nan 8.150 nan 0.000 0.444 142 R N -0.764 119.791 120.500 0.091 0.000 2.335 142 R HA 0.274 4.614 4.340 0.000 0.000 0.223 142 R C 1.036 177.364 176.300 0.048 0.000 0.940 142 R CA 0.485 56.619 56.100 0.058 0.000 1.086 142 R CB -0.022 30.296 30.300 0.029 0.000 1.073 142 R HN 0.441 nan 8.270 nan 0.000 0.504 143 A N 0.451 123.304 122.820 0.054 0.000 2.508 143 A HA 0.062 4.382 4.320 0.000 0.000 0.257 143 A C 0.176 177.855 177.584 0.159 0.000 1.226 143 A CA -0.482 51.552 52.037 -0.006 0.000 0.947 143 A CB 0.050 18.883 19.000 -0.278 0.000 1.079 143 A HN 0.170 nan 8.150 nan 0.000 0.531 144 N N 1.398 120.252 118.700 0.257 0.000 2.458 144 N HA 0.121 4.861 4.740 0.000 0.000 0.258 144 N C 0.367 176.001 175.510 0.206 0.000 1.219 144 N CA 0.430 53.668 53.050 0.313 0.000 0.902 144 N CB -0.085 38.559 38.487 0.261 0.000 1.076 144 N HN 0.309 nan 8.380 nan 0.000 0.455 145 R N 0.312 120.924 120.500 0.186 0.000 3.531 145 R HA -0.162 4.178 4.340 0.000 0.000 0.280 145 R C 0.255 176.641 176.300 0.143 0.000 1.130 145 R CA 0.767 56.941 56.100 0.124 0.000 0.757 145 R CB -2.107 28.248 30.300 0.091 0.000 1.218 145 R HN 0.780 nan 8.270 nan 0.000 0.454 146 G N -1.244 107.666 108.800 0.184 0.000 2.793 146 G HA2 0.549 4.509 3.960 0.000 0.000 0.248 146 G HA3 0.549 4.509 3.960 0.000 0.000 0.248 146 G C -1.768 173.268 174.900 0.226 0.000 1.198 146 G CA -0.655 44.586 45.100 0.235 0.000 0.865 146 G HN 0.039 nan 8.290 nan 0.000 0.534 147 Y N -0.786 119.549 120.300 0.058 0.000 2.409 147 Y HA 0.700 5.250 4.550 0.000 0.000 0.343 147 Y C -0.541 175.344 175.900 -0.025 0.000 0.973 147 Y CA -0.789 57.345 58.100 0.057 0.000 1.064 147 Y CB 2.321 40.806 38.460 0.041 0.000 1.207 147 Y HN 0.411 nan 8.280 nan 0.000 0.452 148 L N 4.686 125.936 121.223 0.045 0.000 2.316 148 L HA 0.450 4.790 4.340 0.000 0.000 0.280 148 L C -1.531 175.398 176.870 0.098 0.000 1.006 148 L CA -0.787 53.996 54.840 -0.095 0.000 0.836 148 L CB 0.319 42.068 42.059 -0.517 0.000 1.221 148 L HN 0.566 nan 8.230 nan 0.000 0.418 149 Y N 5.355 125.653 120.300 -0.004 0.000 2.299 149 Y HA 0.611 5.161 4.550 0.000 0.000 0.326 149 Y C -0.318 175.583 175.900 0.001 0.000 1.164 149 Y CA -0.550 57.562 58.100 0.020 0.000 1.234 149 Y CB 0.853 39.322 38.460 0.015 0.000 1.219 149 Y HN 0.536 nan 8.280 nan 0.000 0.497 150 I N 4.854 125.058 120.570 -0.610 0.000 2.562 150 I HA 0.218 4.388 4.170 0.000 0.000 0.301 150 I C -0.035 175.680 176.117 -0.670 0.000 1.003 150 I CA -0.787 60.242 61.300 -0.452 0.000 1.127 150 I CB 1.786 39.641 38.000 -0.241 0.000 1.304 150 I HN 0.668 nan 8.210 nan 0.000 0.446 151 D N 2.352 122.558 120.400 -0.323 0.000 2.301 151 D HA 0.022 4.662 4.640 0.000 0.000 0.287 151 D C 0.112 176.300 176.300 -0.188 0.000 1.179 151 D CA -0.113 53.759 54.000 -0.213 0.000 1.060 151 D CB 0.569 41.315 40.800 -0.091 0.000 1.135 151 D HN 0.340 nan 8.370 nan 0.000 0.531 152 E N 0.552 120.690 120.200 -0.102 0.000 1.833 152 E HA -0.037 4.313 4.350 0.000 0.000 0.258 152 E C 0.745 177.297 176.600 -0.081 0.000 1.257 152 E CA -0.063 56.289 56.400 -0.080 0.000 1.003 152 E CB -0.148 29.527 29.700 -0.042 0.000 1.068 152 E HN 0.419 nan 8.360 nan 0.000 0.422 153 C N 4.286 123.520 119.300 -0.109 0.000 2.403 153 C HA -0.197 4.263 4.460 0.000 0.000 0.279 153 C C 2.085 177.052 174.990 -0.038 0.000 1.269 153 C CA 1.175 60.148 59.018 -0.075 0.000 1.774 153 C CB -0.723 26.955 27.740 -0.103 0.000 1.993 153 C HN 0.732 nan 8.230 nan 0.000 0.496 154 N N 1.181 119.857 118.700 -0.040 0.000 2.058 154 N HA -0.177 4.563 4.740 0.000 0.000 0.191 154 N C 1.659 177.165 175.510 -0.008 0.000 1.037 154 N CA 1.737 54.779 53.050 -0.014 0.000 0.848 154 N CB -0.881 37.601 38.487 -0.008 0.000 1.021 154 N HN 0.510 nan 8.380 nan 0.000 0.422 155 L N 0.376 121.590 121.223 -0.015 0.000 2.446 155 L HA 0.289 4.630 4.340 0.000 0.000 0.219 155 L C 0.503 177.363 176.870 -0.016 0.000 1.116 155 L CA 0.052 54.886 54.840 -0.010 0.000 0.844 155 L CB -0.481 41.572 42.059 -0.010 0.000 0.970 155 L HN 0.120 nan 8.230 nan 0.000 0.457 156 L N 0.992 122.197 121.223 -0.030 0.000 2.483 156 L HA 0.055 4.395 4.340 0.000 0.000 0.276 156 L C 0.465 177.305 176.870 -0.049 0.000 1.213 156 L CA 0.297 55.110 54.840 -0.046 0.000 0.843 156 L CB 0.038 42.062 42.059 -0.059 0.000 1.107 156 L HN 0.235 nan 8.230 nan 0.000 0.487 157 E N 2.683 122.833 120.200 -0.083 0.000 2.481 157 E HA -0.107 4.243 4.350 0.000 0.000 0.263 157 E C 0.290 176.819 176.600 -0.119 0.000 0.992 157 E CA 0.396 56.735 56.400 -0.101 0.000 0.938 157 E CB 0.487 30.050 29.700 -0.228 0.000 0.933 157 E HN 0.671 nan 8.360 nan 0.000 0.453 158 D N 1.433 121.826 120.400 -0.010 0.000 2.087 158 D HA -0.222 4.418 4.640 0.000 0.000 0.192 158 D C 1.687 177.992 176.300 0.007 0.000 0.993 158 D CA 2.058 56.071 54.000 0.022 0.000 0.828 158 D CB -0.283 40.560 40.800 0.073 0.000 0.968 158 D HN 0.684 nan 8.370 nan 0.000 0.448 159 H N -0.315 118.762 119.070 0.012 0.000 2.489 159 H HA -0.068 4.488 4.556 0.000 0.000 0.295 159 H C 1.604 176.940 175.328 0.013 0.000 1.082 159 H CA 0.896 56.950 56.048 0.010 0.000 1.295 159 H CB -0.093 29.675 29.762 0.009 0.000 1.380 159 H HN 0.140 nan 8.280 nan 0.000 0.548 160 I N 0.759 121.065 120.570 -0.439 0.000 2.235 160 I HA -0.145 4.025 4.170 0.000 0.000 0.241 160 I C 2.397 178.455 176.117 -0.098 0.000 1.085 160 I CA 0.646 61.783 61.300 -0.271 0.000 1.378 160 I CB -0.835 36.980 38.000 -0.309 0.000 1.076 160 I HN 0.294 nan 8.210 nan 0.000 0.415 161 V N 1.530 121.398 119.914 -0.076 0.000 2.287 161 V HA -0.341 3.779 4.120 0.000 0.000 0.248 161 V C 2.348 178.434 176.094 -0.013 0.000 1.053 161 V CA 2.423 64.719 62.300 -0.007 0.000 1.027 161 V CB -0.908 30.934 31.823 0.032 0.000 0.646 161 V HN 0.407 nan 8.190 nan 0.000 0.447 162 D N -0.126 120.264 120.400 -0.017 0.000 2.103 162 D HA -0.242 4.398 4.640 0.000 0.000 0.190 162 D C 2.178 178.464 176.300 -0.023 0.000 0.997 162 D CA 1.949 55.934 54.000 -0.024 0.000 0.833 162 D CB -0.200 40.602 40.800 0.003 0.000 0.961 162 D HN 0.341 nan 8.370 nan 0.000 0.447 163 L N 0.024 121.249 121.223 0.004 0.000 1.990 163 L HA -0.220 4.120 4.340 0.000 0.000 0.213 163 L C 2.397 179.283 176.870 0.027 0.000 1.072 163 L CA 1.374 56.226 54.840 0.019 0.000 0.755 163 L CB -0.333 41.752 42.059 0.045 0.000 0.889 163 L HN 0.258 nan 8.230 nan 0.000 0.432 164 L N -0.770 120.479 121.223 0.042 0.000 2.012 164 L HA -0.294 4.046 4.340 0.000 0.000 0.210 164 L C 2.580 179.486 176.870 0.060 0.000 1.073 164 L CA 1.472 56.373 54.840 0.102 0.000 0.748 164 L CB -0.682 41.429 42.059 0.086 0.000 0.891 164 L HN 0.353 nan 8.230 nan 0.000 0.431 165 L N -0.225 120.971 121.223 -0.045 0.000 1.989 165 L HA -0.287 4.053 4.340 0.000 0.000 0.211 165 L C 2.283 179.075 176.870 -0.130 0.000 1.071 165 L CA 1.864 56.611 54.840 -0.155 0.000 0.749 165 L CB -0.503 41.397 42.059 -0.265 0.000 0.890 165 L HN 0.290 nan 8.230 nan 0.000 0.431 166 D N -0.823 119.517 120.400 -0.099 0.000 2.117 166 D HA -0.154 4.486 4.640 0.000 0.000 0.198 166 D C 2.142 178.372 176.300 -0.116 0.000 0.982 166 D CA 0.845 54.786 54.000 -0.098 0.000 0.828 166 D CB 0.207 40.964 40.800 -0.071 0.000 0.967 166 D HN 0.001 nan 8.370 nan 0.000 0.464 167 V N 0.758 120.612 119.914 -0.100 0.000 2.287 167 V HA -0.272 3.848 4.120 0.000 0.000 0.248 167 V C 2.506 178.388 176.094 -0.354 0.000 1.053 167 V CA 1.901 64.104 62.300 -0.163 0.000 1.027 167 V CB -0.916 30.880 31.823 -0.046 0.000 0.646 167 V HN 0.344 nan 8.190 nan 0.000 0.447 168 A N -0.849 121.761 122.820 -0.350 0.000 1.933 168 A HA -0.254 4.066 4.320 0.000 0.000 0.218 168 A C 2.239 179.647 177.584 -0.294 0.000 1.175 168 A CA 1.900 53.656 52.037 -0.468 0.000 0.628 168 A CB -0.471 18.443 19.000 -0.143 0.000 0.814 168 A HN 0.560 nan 8.150 nan 0.000 0.444 169 Q N 0.940 120.621 119.800 -0.200 0.000 1.941 169 Q HA -0.167 4.173 4.340 0.000 0.000 0.201 169 Q C 2.415 178.328 176.000 -0.145 0.000 0.982 169 Q CA 2.731 58.445 55.803 -0.148 0.000 0.839 169 Q CB -0.549 28.117 28.738 -0.120 0.000 0.904 169 Q HN 0.678 nan 8.270 nan 0.000 0.427 170 S N -1.092 114.523 115.700 -0.142 0.000 2.363 170 S HA -0.004 4.466 4.470 0.000 0.000 0.218 170 S C 1.635 176.146 174.600 -0.148 0.000 1.035 170 S CA 1.722 59.848 58.200 -0.124 0.000 1.043 170 S CB -0.637 62.498 63.200 -0.109 0.000 0.986 170 S HN 0.775 nan 8.310 nan 0.000 0.423 171 G N 0.364 109.045 108.800 -0.199 0.000 2.370 171 G HA2 -0.073 3.887 3.960 0.000 0.000 0.174 171 G HA3 -0.073 3.887 3.960 0.000 0.000 0.174 171 G C -0.261 174.527 174.900 -0.186 0.000 1.002 171 G CA 0.074 45.043 45.100 -0.218 0.000 0.730 171 G HN 0.741 nan 8.290 nan 0.000 0.497 172 E N 0.323 120.422 120.200 -0.168 0.000 2.210 172 E HA 0.462 4.812 4.350 0.000 0.000 0.266 172 E C -0.663 175.823 176.600 -0.190 0.000 0.883 172 E CA -0.888 55.419 56.400 -0.155 0.000 0.761 172 E CB 0.898 30.534 29.700 -0.108 0.000 1.156 172 E HN 0.138 nan 8.360 nan 0.000 0.412 173 N N 4.011 122.534 118.700 -0.294 0.000 2.739 173 N HA 0.086 4.826 4.740 0.000 0.000 0.266 173 N C -1.034 174.328 175.510 -0.248 0.000 1.168 173 N CA -0.275 52.602 53.050 -0.288 0.000 1.055 173 N CB 0.392 38.581 38.487 -0.495 0.000 1.393 173 N HN 0.154 nan 8.380 nan 0.000 0.514 174 V N 3.323 123.152 119.914 -0.142 0.000 2.450 174 V HA -0.010 4.110 4.120 0.000 0.000 0.281 174 V C 0.651 176.690 176.094 -0.091 0.000 1.019 174 V CA 0.077 62.310 62.300 -0.111 0.000 1.062 174 V CB 0.918 32.693 31.823 -0.079 0.000 0.979 174 V HN 0.369 nan 8.190 nan 0.000 0.477 175 V N 4.247 124.082 119.914 -0.131 0.000 2.778 175 V HA 0.209 4.329 4.120 0.000 0.000 0.356 175 V C 0.643 176.656 176.094 -0.135 0.000 1.283 175 V CA -0.352 61.874 62.300 -0.123 0.000 1.247 175 V CB -0.096 31.599 31.823 -0.214 0.000 1.408 175 V HN 0.913 nan 8.190 nan 0.000 0.620 176 E N 2.290 122.432 120.200 -0.097 0.000 1.842 176 E HA 0.279 4.629 4.350 0.000 0.000 0.278 176 E C 0.172 176.739 176.600 -0.054 0.000 1.171 176 E CA 0.044 56.397 56.400 -0.079 0.000 1.127 176 E CB 0.264 29.927 29.700 -0.062 0.000 1.100 176 E HN 0.544 nan 8.360 nan 0.000 0.456 177 R N 0.528 120.996 120.500 -0.054 0.000 2.888 177 R HA 0.183 4.523 4.340 0.000 0.000 0.264 177 R C -0.533 175.752 176.300 -0.027 0.000 1.045 177 R CA -1.036 55.045 56.100 -0.030 0.000 0.962 177 R CB 1.124 31.415 30.300 -0.015 0.000 1.210 177 R HN 0.162 nan 8.270 nan 0.000 0.479 178 D N 0.215 120.606 120.400 -0.015 0.000 2.792 178 D HA -0.221 4.419 4.640 0.000 0.000 0.231 178 D C 0.917 177.209 176.300 -0.014 0.000 1.160 178 D CA 1.781 55.775 54.000 -0.010 0.000 0.697 178 D CB -0.886 39.913 40.800 -0.002 0.000 1.070 178 D HN 0.970 nan 8.370 nan 0.000 0.426 179 G N -1.207 107.581 108.800 -0.019 0.000 2.708 179 G HA2 -0.380 3.580 3.960 0.000 0.000 0.229 179 G HA3 -0.380 3.580 3.960 0.000 0.000 0.229 179 G C 0.423 175.307 174.900 -0.027 0.000 1.236 179 G CA 0.107 45.196 45.100 -0.019 0.000 0.749 179 G HN 0.518 nan 8.290 nan 0.000 0.515 180 L N 2.279 123.482 121.223 -0.034 0.000 2.638 180 L HA 0.363 4.703 4.340 0.000 0.000 0.273 180 L C 1.208 178.026 176.870 -0.086 0.000 1.147 180 L CA 0.379 55.188 54.840 -0.052 0.000 0.941 180 L CB 1.146 43.171 42.059 -0.058 0.000 1.251 180 L HN 0.267 nan 8.230 nan 0.000 0.479 181 S N 5.123 120.780 115.700 -0.071 0.000 4.175 181 S HA 0.194 4.664 4.470 0.000 0.000 0.193 181 S C 0.438 174.966 174.600 -0.120 0.000 1.373 181 S CA -0.782 57.370 58.200 -0.080 0.000 0.908 181 S CB -0.686 62.488 63.200 -0.044 0.000 1.547 181 S HN 0.281 nan 8.310 nan 0.000 0.440 182 I N 5.298 125.726 120.570 -0.237 0.000 2.529 182 I HA 0.376 4.546 4.170 0.000 0.000 0.284 182 I C 0.760 176.688 176.117 -0.316 0.000 1.082 182 I CA 0.194 61.236 61.300 -0.430 0.000 1.406 182 I CB 0.305 37.725 38.000 -0.966 0.000 1.405 182 I HN 0.612 nan 8.210 nan 0.000 0.548 183 R N 4.899 125.314 120.500 -0.142 0.000 2.716 183 R HA 0.746 5.086 4.340 0.000 0.000 0.271 183 R C -1.783 174.705 176.300 0.313 0.000 1.028 183 R CA -0.879 55.213 56.100 -0.013 0.000 0.883 183 R CB 2.470 32.759 30.300 -0.018 0.000 1.250 183 R HN 0.789 nan 8.270 nan 0.000 0.465 184 H N -2.602 116.585 119.070 0.195 0.000 3.020 184 H HA 0.424 4.980 4.556 -0.000 0.000 0.303 184 H C -3.249 172.175 175.328 0.161 0.000 1.332 184 H CA -1.567 54.640 56.048 0.265 0.000 1.282 184 H CB 1.153 31.240 29.762 0.541 0.000 1.928 184 H HN 0.456 nan 8.280 nan 0.000 0.519 185 P HA 0.311 nan 4.420 nan 0.000 0.266 185 P C -0.400 177.010 177.300 0.183 0.000 1.193 185 P CA 0.787 63.963 63.100 0.126 0.000 0.770 185 P CB 0.662 32.436 31.700 0.124 0.000 0.836 186 A N 2.290 125.131 122.820 0.035 0.000 3.214 186 A HA 0.243 4.563 4.320 0.000 0.000 0.203 186 A C 0.154 177.557 177.584 -0.301 0.000 0.960 186 A CA -0.342 51.721 52.037 0.042 0.000 1.113 186 A CB -0.208 18.796 19.000 0.005 0.000 1.280 186 A HN 0.355 nan 8.150 nan 0.000 0.573 187 R N 1.357 121.784 120.500 -0.121 0.000 2.609 187 R HA 0.510 4.850 4.340 0.000 0.000 0.271 187 R C -0.727 175.525 176.300 -0.080 0.000 1.403 187 R CA 0.053 56.049 56.100 -0.174 0.000 1.138 187 R CB -1.001 29.259 30.300 -0.067 0.000 1.142 187 R HN 0.518 nan 8.270 nan 0.000 0.559 188 F N 0.198 120.116 119.950 -0.054 0.000 2.629 188 F HA 0.627 5.154 4.527 0.000 0.000 0.316 188 F C -1.085 174.610 175.800 -0.175 0.000 1.081 188 F CA -1.756 56.182 58.000 -0.102 0.000 0.954 188 F CB 0.843 39.820 39.000 -0.039 0.000 1.337 188 F HN -0.169 nan 8.300 nan 0.000 0.474 189 V N 2.960 122.865 119.914 -0.014 0.000 2.383 189 V HA 0.339 4.459 4.120 0.000 0.000 0.275 189 V C -0.454 175.691 176.094 0.085 0.000 1.036 189 V CA -0.505 61.692 62.300 -0.171 0.000 0.889 189 V CB 1.100 32.470 31.823 -0.756 0.000 0.985 189 V HN 0.723 nan 8.190 nan 0.000 0.459 190 L N 7.025 128.354 121.223 0.176 0.000 2.265 190 L HA 0.481 4.821 4.340 0.000 0.000 0.288 190 L C -0.204 176.804 176.870 0.230 0.000 1.058 190 L CA 0.382 55.358 54.840 0.227 0.000 0.809 190 L CB 1.404 43.597 42.059 0.223 0.000 1.179 190 L HN 0.461 nan 8.230 nan 0.000 0.429 191 V N 5.457 125.506 119.914 0.225 0.000 2.293 191 V HA 0.477 4.597 4.120 0.000 0.000 0.275 191 V C 0.794 176.927 176.094 0.065 0.000 1.021 191 V CA -0.535 61.894 62.300 0.216 0.000 0.815 191 V CB 0.855 32.884 31.823 0.343 0.000 1.025 191 V HN 0.893 nan 8.190 nan 0.000 0.448 192 G N 2.867 111.669 108.800 0.004 0.000 2.349 192 G HA2 0.432 4.392 3.960 0.000 0.000 0.281 192 G HA3 0.432 4.392 3.960 0.000 0.000 0.281 192 G C 0.027 174.692 174.900 -0.391 0.000 1.182 192 G CA 0.060 44.989 45.100 -0.284 0.000 0.899 192 G HN 0.635 nan 8.290 nan 0.000 0.455 193 S N 0.982 116.452 115.700 -0.384 0.000 2.768 193 S HA 0.967 5.437 4.470 0.000 0.000 0.300 193 S C 0.348 174.807 174.600 -0.234 0.000 1.122 193 S CA 0.400 58.422 58.200 -0.297 0.000 0.995 193 S CB 1.403 64.371 63.200 -0.387 0.000 1.195 193 S HN 1.993 nan 8.310 nan 0.000 0.547 194 G N 1.268 109.989 108.800 -0.131 0.000 2.339 194 G HA2 0.119 4.079 3.960 0.000 0.000 0.381 194 G HA3 0.119 4.079 3.960 0.000 0.000 0.381 194 G C -1.163 173.724 174.900 -0.023 0.000 1.400 194 G CA -0.449 44.603 45.100 -0.081 0.000 1.002 194 G HN 1.102 nan 8.290 nan 0.000 0.633 195 N N 0.428 119.129 118.700 0.001 0.000 2.326 195 N HA 0.502 5.242 4.740 0.000 0.000 0.239 195 N C -1.122 174.428 175.510 0.066 0.000 1.301 195 N CA -0.339 52.727 53.050 0.028 0.000 0.909 195 N CB 0.499 38.998 38.487 0.019 0.000 1.156 195 N HN 0.233 nan 8.380 nan 0.000 0.462 196 P HA -0.153 nan 4.420 nan 0.000 0.215 196 P C -0.372 176.983 177.300 0.092 0.000 1.163 196 P CA 1.721 64.882 63.100 0.100 0.000 0.894 196 P CB 0.107 31.828 31.700 0.033 0.000 0.791 197 E N -2.755 117.471 120.200 0.044 0.000 2.537 197 E HA 0.052 4.402 4.350 0.000 0.000 0.301 197 E C -0.153 176.457 176.600 0.018 0.000 0.990 197 E CA -0.138 56.281 56.400 0.032 0.000 0.828 197 E CB 1.354 31.054 29.700 0.001 0.000 1.243 197 E HN -0.238 nan 8.360 nan 0.000 0.414 198 E N 1.861 122.072 120.200 0.019 0.000 2.042 198 E HA 0.242 4.592 4.350 0.000 0.000 0.189 198 E C 0.204 176.809 176.600 0.008 0.000 0.974 198 E CA 1.312 57.719 56.400 0.012 0.000 0.806 198 E CB 0.234 29.941 29.700 0.012 0.000 0.769 198 E HN 0.568 nan 8.360 nan 0.000 0.451 199 G N 0.267 109.073 108.800 0.010 0.000 2.110 199 G HA2 0.108 4.068 3.960 0.000 0.000 0.218 199 G HA3 0.108 4.068 3.960 0.000 0.000 0.218 199 G C -1.326 173.580 174.900 0.009 0.000 2.460 199 G CA -0.287 44.816 45.100 0.006 0.000 0.838 199 G HN 0.126 nan 8.290 nan 0.000 0.534 200 D N 0.536 120.941 120.400 0.008 0.000 2.689 200 D HA -0.158 4.482 4.640 0.000 0.000 0.237 200 D C 1.084 177.394 176.300 0.018 0.000 1.148 200 D CA 0.949 54.956 54.000 0.011 0.000 0.656 200 D CB -0.456 40.349 40.800 0.008 0.000 1.050 200 D HN 0.503 nan 8.370 nan 0.000 0.426 201 L N 0.105 121.343 121.223 0.024 0.000 2.474 201 L HA 0.062 4.402 4.340 0.000 0.000 0.259 201 L C 1.601 178.491 176.870 0.034 0.000 1.232 201 L CA -0.238 54.620 54.840 0.030 0.000 0.821 201 L CB 0.255 42.336 42.059 0.037 0.000 1.108 201 L HN 0.089 nan 8.230 nan 0.000 0.495 202 R N 0.856 121.378 120.500 0.037 0.000 2.561 202 R HA -0.030 4.310 4.340 0.000 0.000 0.347 202 R C -2.184 174.143 176.300 0.045 0.000 0.916 202 R CA -0.990 55.133 56.100 0.038 0.000 1.063 202 R CB -0.551 29.773 30.300 0.040 0.000 0.916 202 R HN 0.345 nan 8.270 nan 0.000 0.410 203 P HA -0.185 nan 4.420 nan 0.000 0.218 203 P C 0.826 178.141 177.300 0.025 0.000 1.148 203 P CA 1.044 64.162 63.100 0.029 0.000 0.822 203 P CB 0.180 31.887 31.700 0.011 0.000 0.784 204 Q N -0.841 118.969 119.800 0.016 0.000 2.248 204 Q HA -0.161 4.179 4.340 0.000 0.000 0.208 204 Q C 2.001 178.019 176.000 0.030 0.000 0.984 204 Q CA 1.244 57.046 55.803 -0.002 0.000 0.875 204 Q CB -1.069 27.666 28.738 -0.004 0.000 0.910 204 Q HN 0.297 nan 8.270 nan 0.000 0.433 205 L N -0.677 120.610 121.223 0.106 0.000 2.017 205 L HA -0.204 4.136 4.340 0.000 0.000 0.208 205 L C 2.079 179.138 176.870 0.315 0.000 1.073 205 L CA 1.071 56.076 54.840 0.274 0.000 0.745 205 L CB -0.583 41.639 42.059 0.273 0.000 0.894 205 L HN 0.273 nan 8.230 nan 0.000 0.432 206 L N -0.501 120.827 121.223 0.175 0.000 2.079 206 L HA -0.263 4.077 4.340 0.000 0.000 0.210 206 L C 2.414 179.331 176.870 0.078 0.000 1.081 206 L CA 1.380 56.309 54.840 0.149 0.000 0.752 206 L CB -0.686 41.439 42.059 0.111 0.000 0.896 206 L HN 0.442 nan 8.230 nan 0.000 0.433 207 D N 0.527 120.914 120.400 -0.022 0.000 2.075 207 D HA -0.175 4.465 4.640 0.000 0.000 0.196 207 D C 2.226 178.469 176.300 -0.096 0.000 0.985 207 D CA 1.251 55.157 54.000 -0.158 0.000 0.834 207 D CB 0.159 40.794 40.800 -0.275 0.000 0.987 207 D HN 0.248 nan 8.370 nan 0.000 0.452 208 R N -0.690 119.749 120.500 -0.102 0.000 2.152 208 R HA -0.071 4.269 4.340 0.000 0.000 0.232 208 R C 0.911 177.079 176.300 -0.220 0.000 1.117 208 R CA 0.495 56.486 56.100 -0.182 0.000 0.981 208 R CB -0.252 29.880 30.300 -0.280 0.000 0.870 208 R HN 0.184 nan 8.270 nan 0.000 0.451 209 F N 0.803 120.733 119.950 -0.035 0.000 2.626 209 F HA 0.181 4.708 4.527 0.000 0.000 0.353 209 F C 1.685 177.475 175.800 -0.016 0.000 1.230 209 F CA -0.650 57.330 58.000 -0.034 0.000 1.298 209 F CB 0.660 39.621 39.000 -0.066 0.000 1.670 209 F HN 0.084 nan 8.300 nan 0.000 0.633 210 G N 1.880 110.753 108.800 0.121 0.000 2.507 210 G HA2 -0.223 3.737 3.960 0.000 0.000 0.221 210 G HA3 -0.223 3.737 3.960 0.000 0.000 0.221 210 G C 0.923 175.893 174.900 0.117 0.000 1.119 210 G CA 0.392 45.555 45.100 0.106 0.000 0.751 210 G HN 0.433 nan 8.290 nan 0.000 0.574 211 L N 2.481 123.782 121.223 0.129 0.000 2.475 211 L HA 0.236 4.576 4.340 0.000 0.000 0.253 211 L C 0.158 177.068 176.870 0.067 0.000 1.137 211 L CA -0.530 54.373 54.840 0.105 0.000 1.058 211 L CB 0.976 43.098 42.059 0.105 0.000 1.382 211 L HN 0.118 nan 8.230 nan 0.000 0.416 212 S N 1.017 116.761 115.700 0.074 0.000 3.530 212 S HA 0.393 4.863 4.470 0.000 0.000 0.279 212 S C 0.198 174.867 174.600 0.115 0.000 1.280 212 S CA -0.787 57.421 58.200 0.013 0.000 0.946 212 S CB 0.071 63.380 63.200 0.181 0.000 1.501 212 S HN 0.311 nan 8.310 nan 0.000 0.498 213 V N 0.286 120.208 119.914 0.015 0.000 3.302 213 V HA 0.737 4.857 4.120 0.000 0.000 0.304 213 V C 0.111 176.281 176.094 0.126 0.000 1.209 213 V CA -0.876 61.491 62.300 0.111 0.000 1.032 213 V CB 1.354 33.227 31.823 0.083 0.000 1.219 213 V HN 0.685 nan 8.190 nan 0.000 0.469 214 E N -1.274 119.013 120.200 0.146 0.000 2.623 214 E HA 0.694 5.044 4.350 0.000 0.000 0.146 214 E C -1.861 174.791 176.600 0.087 0.000 0.887 214 E CA -0.603 55.885 56.400 0.147 0.000 0.843 214 E CB 2.355 32.177 29.700 0.204 0.000 2.109 214 E HN 0.514 nan 8.360 nan 0.000 0.407 215 V N 2.482 122.442 119.914 0.077 0.000 2.629 215 V HA 0.262 4.382 4.120 0.000 0.000 0.263 215 V C -0.616 175.504 176.094 0.044 0.000 0.959 215 V CA -0.476 61.853 62.300 0.048 0.000 0.869 215 V CB 0.972 32.816 31.823 0.035 0.000 1.060 215 V HN 0.474 nan 8.190 nan 0.000 0.474 216 L N 3.847 125.099 121.223 0.047 0.000 2.562 216 L HA 0.200 4.540 4.340 0.000 0.000 0.271 216 L C 0.691 177.586 176.870 0.042 0.000 1.167 216 L CA 0.490 55.357 54.840 0.045 0.000 0.917 216 L CB 0.788 42.878 42.059 0.051 0.000 1.187 216 L HN 0.739 nan 8.230 nan 0.000 0.482 217 S N 3.482 119.203 115.700 0.035 0.000 2.488 217 S HA 0.474 4.944 4.470 0.000 0.000 0.310 217 S C -2.316 172.305 174.600 0.034 0.000 1.093 217 S CA -1.608 56.612 58.200 0.034 0.000 1.129 217 S CB 0.807 64.021 63.200 0.023 0.000 0.989 217 S HN 0.336 nan 8.310 nan 0.000 0.479 218 P HA 0.223 nan 4.420 nan 0.000 0.266 218 P C 0.713 178.030 177.300 0.030 0.000 1.215 218 P CA -0.430 62.692 63.100 0.037 0.000 0.763 218 P CB 0.558 32.286 31.700 0.047 0.000 0.806 219 R N 1.668 122.180 120.500 0.020 0.000 2.080 219 R HA 0.058 4.398 4.340 0.000 0.000 0.222 219 R C 0.172 176.481 176.300 0.015 0.000 1.107 219 R CA 0.838 56.948 56.100 0.016 0.000 0.980 219 R CB -0.573 29.733 30.300 0.012 0.000 0.879 219 R HN 0.571 nan 8.270 nan 0.000 0.439 220 D N -0.068 120.339 120.400 0.011 0.000 2.369 220 D HA -0.004 4.636 4.640 0.000 0.000 0.241 220 D C 1.697 178.002 176.300 0.009 0.000 1.271 220 D CA 0.093 54.097 54.000 0.006 0.000 0.942 220 D CB 0.763 41.563 40.800 0.000 0.000 1.129 220 D HN -0.159 nan 8.370 nan 0.000 0.476 221 V N -1.303 118.613 119.914 0.003 0.000 2.271 221 V HA -0.223 3.897 4.120 0.000 0.000 0.221 221 V C 1.717 177.810 176.094 -0.002 0.000 0.991 221 V CA 1.519 63.821 62.300 0.004 0.000 1.008 221 V CB -1.048 30.774 31.823 -0.003 0.000 0.653 221 V HN 0.895 nan 8.190 nan 0.000 0.473 222 E N -0.557 119.629 120.200 -0.022 0.000 3.533 222 E HA -0.446 3.904 4.350 0.000 0.000 0.457 222 E C 1.698 178.271 176.600 -0.045 0.000 1.598 222 E CA 2.812 59.182 56.400 -0.050 0.000 1.248 222 E CB -1.774 27.890 29.700 -0.060 0.000 1.278 222 E HN 0.726 nan 8.360 nan 0.000 0.395 223 T N 1.121 115.662 114.554 -0.021 0.000 2.788 223 T HA -0.118 4.232 4.350 0.000 0.000 0.268 223 T C 1.757 176.511 174.700 0.091 0.000 1.044 223 T CA 1.740 63.870 62.100 0.051 0.000 1.139 223 T CB -0.360 68.616 68.868 0.180 0.000 0.867 223 T HN 0.283 nan 8.240 nan 0.000 0.454 224 R N 0.599 121.142 120.500 0.071 0.000 2.134 224 R HA -0.132 4.208 4.340 0.000 0.000 0.248 224 R C 2.434 178.773 176.300 0.064 0.000 1.143 224 R CA 1.536 57.679 56.100 0.072 0.000 0.957 224 R CB -1.121 29.209 30.300 0.050 0.000 0.867 224 R HN 0.287 nan 8.270 nan 0.000 0.441 225 V N 0.899 120.837 119.914 0.039 0.000 2.358 225 V HA -0.215 3.905 4.120 0.000 0.000 0.246 225 V C 2.257 178.374 176.094 0.039 0.000 1.047 225 V CA 2.031 64.349 62.300 0.030 0.000 1.035 225 V CB -0.517 31.311 31.823 0.009 0.000 0.658 225 V HN 0.277 nan 8.190 nan 0.000 0.452 226 E N 0.589 120.813 120.200 0.039 0.000 2.085 226 E HA -0.190 4.160 4.350 0.000 0.000 0.194 226 E C 2.015 178.667 176.600 0.087 0.000 0.994 226 E CA 1.742 58.175 56.400 0.056 0.000 0.801 226 E CB -0.401 29.333 29.700 0.057 0.000 0.743 226 E HN 0.377 nan 8.360 nan 0.000 0.453 227 V N 0.854 120.834 119.914 0.110 0.000 2.233 227 V HA -0.308 3.812 4.120 0.000 0.000 0.247 227 V C 2.424 178.555 176.094 0.062 0.000 1.050 227 V CA 2.169 64.525 62.300 0.093 0.000 1.010 227 V CB -0.612 31.303 31.823 0.154 0.000 0.637 227 V HN 0.330 nan 8.190 nan 0.000 0.444 228 I N -0.192 120.423 120.570 0.076 0.000 2.151 228 I HA -0.305 3.865 4.170 0.000 0.000 0.243 228 I C 2.763 178.912 176.117 0.054 0.000 1.080 228 I CA 1.957 63.297 61.300 0.067 0.000 1.339 228 I CB -0.510 37.526 38.000 0.059 0.000 1.039 228 I HN 0.258 nan 8.210 nan 0.000 0.409 229 R N 1.703 122.232 120.500 0.048 0.000 2.073 229 R HA -0.110 4.230 4.340 0.000 0.000 0.234 229 R C 2.200 178.532 176.300 0.054 0.000 1.134 229 R CA 1.678 57.804 56.100 0.044 0.000 0.952 229 R CB -0.448 29.872 30.300 0.034 0.000 0.850 229 R HN 0.280 nan 8.270 nan 0.000 0.433 230 R N -0.578 119.953 120.500 0.051 0.000 2.276 230 R HA 0.031 4.371 4.340 0.000 0.000 0.203 230 R C 1.983 178.358 176.300 0.125 0.000 1.017 230 R CA 0.812 56.949 56.100 0.061 0.000 1.010 230 R CB -0.086 30.232 30.300 0.030 0.000 0.900 230 R HN 0.030 nan 8.270 nan 0.000 0.469 231 R N 1.268 121.812 120.500 0.074 0.000 2.090 231 R HA -0.047 4.293 4.340 0.000 0.000 0.219 231 R C 1.485 177.841 176.300 0.094 0.000 1.100 231 R CA 1.665 57.803 56.100 0.064 0.000 0.991 231 R CB -0.455 29.839 30.300 -0.010 0.000 0.893 231 R HN 0.120 nan 8.270 nan 0.000 0.443 232 D N -1.265 119.183 120.400 0.079 0.000 2.088 232 D HA -0.122 4.518 4.640 0.000 0.000 0.196 232 D C 1.294 177.646 176.300 0.087 0.000 0.983 232 D CA 2.577 56.617 54.000 0.066 0.000 0.846 232 D CB -0.179 40.653 40.800 0.053 0.000 0.992 232 D HN 0.234 nan 8.370 nan 0.000 0.448 233 T N -1.501 113.109 114.554 0.093 0.000 2.777 233 T HA -0.169 4.181 4.350 0.000 0.000 0.266 233 T C 0.201 175.005 174.700 0.173 0.000 1.040 233 T CA 1.090 63.249 62.100 0.098 0.000 1.141 233 T CB -0.533 68.375 68.868 0.066 0.000 0.868 233 T HN 0.369 nan 8.240 nan 0.000 0.444 234 Y N 2.329 122.636 120.300 0.011 0.000 2.903 234 Y HA -0.213 4.337 4.550 -0.000 0.000 0.119 234 Y C 0.182 176.093 175.900 0.018 0.000 1.882 234 Y CA -0.579 57.529 58.100 0.014 0.000 1.019 234 Y CB -1.417 37.036 38.460 -0.010 0.000 1.646 234 Y HN 0.242 nan 8.280 nan 0.000 0.329 235 D N 2.448 122.784 120.400 -0.107 0.000 2.368 235 D HA 0.404 5.044 4.640 0.000 0.000 0.240 235 D C 0.929 177.115 176.300 -0.189 0.000 1.169 235 D CA 0.866 54.814 54.000 -0.086 0.000 0.906 235 D CB 1.575 42.355 40.800 -0.034 0.000 1.187 235 D HN 0.583 nan 8.370 nan 0.000 0.435 236 A N 1.991 124.749 122.820 -0.103 0.000 2.115 236 A HA 0.005 4.325 4.320 0.000 0.000 0.211 236 A C 0.712 178.231 177.584 -0.108 0.000 1.169 236 A CA 0.029 51.995 52.037 -0.119 0.000 0.787 236 A CB 0.151 19.120 19.000 -0.051 0.000 0.858 236 A HN 0.560 nan 8.150 nan 0.000 0.474 237 D N 0.725 121.093 120.400 -0.055 0.000 2.389 237 D HA 0.170 4.810 4.640 0.000 0.000 0.263 237 D C -1.659 174.643 176.300 0.004 0.000 1.255 237 D CA -1.592 52.397 54.000 -0.018 0.000 0.914 237 D CB 0.948 41.753 40.800 0.009 0.000 1.116 237 D HN 0.053 nan 8.370 nan 0.000 0.502 238 P HA -0.157 nan 4.420 nan 0.000 0.218 238 P C 1.175 178.550 177.300 0.126 0.000 1.148 238 P CA 1.068 64.183 63.100 0.024 0.000 0.822 238 P CB 0.211 31.907 31.700 -0.007 0.000 0.784 239 K N 0.092 120.542 120.400 0.083 0.000 1.984 239 K HA -0.101 4.219 4.320 0.000 0.000 0.209 239 K C 2.013 178.675 176.600 0.103 0.000 1.046 239 K CA 1.581 57.918 56.287 0.084 0.000 0.934 239 K CB -0.726 31.805 32.500 0.051 0.000 0.717 239 K HN -0.051 nan 8.250 nan 0.000 0.438 240 A N 0.524 123.398 122.820 0.090 0.000 2.070 240 A HA -0.156 4.164 4.320 0.000 0.000 0.220 240 A C 1.904 179.567 177.584 0.131 0.000 1.159 240 A CA 1.094 53.182 52.037 0.085 0.000 0.656 240 A CB -0.780 18.255 19.000 0.058 0.000 0.800 240 A HN 0.547 nan 8.150 nan 0.000 0.453 241 F N -0.121 119.820 119.950 -0.014 0.000 2.216 241 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 241 F C 1.598 177.426 175.800 0.046 0.000 1.085 241 F CA 1.575 59.558 58.000 -0.027 0.000 1.326 241 F CB 0.047 39.001 39.000 -0.078 0.000 1.027 241 F HN 0.156 nan 8.300 nan 0.000 0.497 242 L N -1.557 119.724 121.223 0.097 0.000 2.609 242 L HA 0.091 4.431 4.340 0.000 0.000 0.230 242 L C 2.000 178.942 176.870 0.120 0.000 1.064 242 L CA 0.080 54.961 54.840 0.068 0.000 0.873 242 L CB -0.457 41.670 42.059 0.113 0.000 1.139 242 L HN -0.087 nan 8.230 nan 0.000 0.490 243 E N 1.160 121.415 120.200 0.093 0.000 2.072 243 E HA -0.331 4.019 4.350 0.000 0.000 0.218 243 E C 1.795 178.417 176.600 0.036 0.000 1.051 243 E CA 2.320 58.757 56.400 0.060 0.000 0.880 243 E CB -0.083 29.641 29.700 0.041 0.000 0.783 243 E HN 0.385 nan 8.360 nan 0.000 0.473 244 E N -0.407 119.796 120.200 0.004 0.000 2.209 244 E HA -0.186 4.164 4.350 0.000 0.000 0.196 244 E C 1.574 178.057 176.600 -0.194 0.000 0.993 244 E CA 1.083 57.414 56.400 -0.115 0.000 0.819 244 E CB -0.269 29.319 29.700 -0.188 0.000 0.745 244 E HN 0.435 nan 8.360 nan 0.000 0.477 245 W N 0.371 121.618 121.300 -0.089 0.000 2.770 245 W HA 0.048 4.708 4.660 0.000 0.000 0.256 245 W C 1.840 178.324 176.519 -0.059 0.000 1.291 245 W CA -0.155 57.133 57.345 -0.094 0.000 1.396 245 W CB 0.236 29.605 29.460 -0.151 0.000 1.114 245 W HN -0.079 nan 8.180 nan 0.000 0.637 246 R N 0.101 120.687 120.500 0.143 0.000 2.103 246 R HA -0.165 4.175 4.340 0.000 0.000 0.242 246 R C -0.570 175.768 176.300 0.062 0.000 1.142 246 R CA 1.380 57.538 56.100 0.097 0.000 0.960 246 R CB -2.538 27.803 30.300 0.067 0.000 0.858 246 R HN 0.182 nan 8.270 nan 0.000 0.439 247 P HA -0.119 nan 4.420 nan 0.000 0.215 247 P C 0.986 178.294 177.300 0.014 0.000 1.153 247 P CA 1.326 64.427 63.100 0.001 0.000 0.853 247 P CB -0.080 31.596 31.700 -0.040 0.000 0.788 248 K N -0.663 119.751 120.400 0.023 0.000 2.281 248 K HA -0.163 4.157 4.320 0.000 0.000 0.203 248 K C 1.349 177.995 176.600 0.078 0.000 1.046 248 K CA 1.355 57.672 56.287 0.050 0.000 0.938 248 K CB -0.561 31.996 32.500 0.095 0.000 0.737 248 K HN 0.167 nan 8.250 nan 0.000 0.458 249 D N 0.441 120.893 120.400 0.086 0.000 2.221 249 D HA -0.150 4.490 4.640 0.000 0.000 0.204 249 D C 1.727 178.064 176.300 0.061 0.000 0.982 249 D CA 0.981 55.029 54.000 0.081 0.000 0.857 249 D CB 0.070 40.919 40.800 0.082 0.000 0.934 249 D HN 0.082 nan 8.370 nan 0.000 0.475 250 M N 0.288 119.916 119.600 0.047 0.000 2.099 250 M HA -0.088 4.392 4.480 0.000 0.000 0.262 250 M C 1.491 177.813 176.300 0.037 0.000 1.067 250 M CA 1.407 56.729 55.300 0.037 0.000 1.124 250 M CB -1.024 31.591 32.600 0.025 0.000 1.353 250 M HN -0.012 nan 8.290 nan 0.000 0.410 251 D N 0.799 121.220 120.400 0.035 0.000 2.104 251 D HA -0.116 4.524 4.640 0.000 0.000 0.194 251 D C 2.064 178.391 176.300 0.044 0.000 0.994 251 D CA 1.265 55.285 54.000 0.034 0.000 0.830 251 D CB -0.267 40.551 40.800 0.030 0.000 0.959 251 D HN 0.326 nan 8.370 nan 0.000 0.452 252 I N 0.347 120.951 120.570 0.056 0.000 2.208 252 I HA -0.271 3.899 4.170 0.000 0.000 0.245 252 I C 2.531 178.684 176.117 0.060 0.000 1.097 252 I CA 1.002 62.340 61.300 0.063 0.000 1.363 252 I CB -0.330 37.714 38.000 0.074 0.000 1.051 252 I HN -0.041 nan 8.210 nan 0.000 0.413 253 R N 1.391 121.925 120.500 0.057 0.000 2.091 253 R HA -0.237 4.103 4.340 0.000 0.000 0.238 253 R C 2.244 178.572 176.300 0.048 0.000 1.136 253 R CA 2.062 58.194 56.100 0.054 0.000 0.959 253 R CB -0.457 29.872 30.300 0.049 0.000 0.856 253 R HN 0.464 nan 8.270 nan 0.000 0.437 254 N N 0.157 118.882 118.700 0.042 0.000 2.104 254 N HA -0.279 4.461 4.740 0.000 0.000 0.190 254 N C 1.863 177.398 175.510 0.041 0.000 1.024 254 N CA 1.594 54.666 53.050 0.037 0.000 0.853 254 N CB -0.082 38.424 38.487 0.031 0.000 1.008 254 N HN 0.429 nan 8.380 nan 0.000 0.424 255 Q N 0.623 120.451 119.800 0.046 0.000 2.030 255 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 255 Q C 2.264 178.298 176.000 0.058 0.000 0.986 255 Q CA 1.680 57.513 55.803 0.051 0.000 0.843 255 Q CB -0.075 28.698 28.738 0.058 0.000 0.904 255 Q HN 0.512 nan 8.270 nan 0.000 0.420 256 I N 0.674 121.282 120.570 0.062 0.000 2.286 256 I HA -0.302 3.868 4.170 0.000 0.000 0.248 256 I C 2.330 178.482 176.117 0.059 0.000 1.115 256 I CA 0.791 62.131 61.300 0.066 0.000 1.392 256 I CB -0.300 37.741 38.000 0.068 0.000 1.065 256 I HN 0.263 nan 8.210 nan 0.000 0.418 257 L N 0.221 121.475 121.223 0.050 0.000 2.017 257 L HA -0.199 4.141 4.340 0.000 0.000 0.208 257 L C 2.709 179.604 176.870 0.042 0.000 1.073 257 L CA 1.288 56.154 54.840 0.044 0.000 0.745 257 L CB -0.696 41.386 42.059 0.037 0.000 0.894 257 L HN 0.230 nan 8.230 nan 0.000 0.432 258 E N 0.203 120.428 120.200 0.041 0.000 2.130 258 E HA -0.245 4.105 4.350 0.000 0.000 0.196 258 E C 2.162 178.789 176.600 0.043 0.000 0.998 258 E CA 1.472 57.895 56.400 0.038 0.000 0.806 258 E CB -0.092 29.629 29.700 0.035 0.000 0.738 258 E HN 0.503 nan 8.360 nan 0.000 0.459 259 A N 1.229 124.081 122.820 0.053 0.000 1.841 259 A HA -0.153 4.167 4.320 0.000 0.000 0.214 259 A C 2.163 179.785 177.584 0.064 0.000 1.195 259 A CA 1.347 53.422 52.037 0.062 0.000 0.611 259 A CB -0.470 18.576 19.000 0.076 0.000 0.835 259 A HN 0.129 nan 8.150 nan 0.000 0.443 260 R N -0.510 120.028 120.500 0.063 0.000 2.159 260 R HA -0.118 4.222 4.340 0.000 0.000 0.237 260 R C 2.078 178.407 176.300 0.049 0.000 1.131 260 R CA 1.107 57.244 56.100 0.061 0.000 0.982 260 R CB -0.248 30.085 30.300 0.056 0.000 0.868 260 R HN 0.545 nan 8.270 nan 0.000 0.453 261 E N 1.051 121.276 120.200 0.042 0.000 2.160 261 E HA -0.174 4.176 4.350 0.000 0.000 0.195 261 E C 1.284 177.904 176.600 0.034 0.000 0.991 261 E CA 1.373 57.793 56.400 0.034 0.000 0.810 261 E CB 0.210 29.928 29.700 0.030 0.000 0.742 261 E HN 0.321 nan 8.360 nan 0.000 0.466 262 R N -1.068 119.456 120.500 0.041 0.000 2.446 262 R HA 0.261 4.601 4.340 0.000 0.000 0.254 262 R C 2.363 178.697 176.300 0.056 0.000 0.918 262 R CA -0.223 55.901 56.100 0.041 0.000 1.069 262 R CB 0.354 30.676 30.300 0.036 0.000 1.194 262 R HN 0.071 nan 8.270 nan 0.000 0.534 263 L N 1.350 122.616 121.223 0.072 0.000 1.970 263 L HA -0.144 4.196 4.340 0.000 0.000 0.212 263 L C -0.727 176.214 176.870 0.118 0.000 1.071 263 L CA 1.885 56.789 54.840 0.106 0.000 0.751 263 L CB -1.119 41.020 42.059 0.133 0.000 0.889 263 L HN 0.038 nan 8.230 nan 0.000 0.432 264 P HA -0.147 nan 4.420 nan 0.000 0.222 264 P C 1.164 178.483 177.300 0.032 0.000 1.147 264 P CA 1.270 64.389 63.100 0.032 0.000 0.790 264 P CB 0.059 31.753 31.700 -0.009 0.000 0.780 265 K N -0.908 119.515 120.400 0.039 0.000 2.031 265 K HA -0.035 4.285 4.320 0.000 0.000 0.205 265 K C 1.865 178.490 176.600 0.043 0.000 1.049 265 K CA 1.127 57.433 56.287 0.032 0.000 0.939 265 K CB -0.709 31.808 32.500 0.028 0.000 0.717 265 K HN -0.007 nan 8.250 nan 0.000 0.438 266 V N 1.554 121.503 119.914 0.057 0.000 2.231 266 V HA -0.118 4.002 4.120 0.000 0.000 0.240 266 V C 0.844 176.989 176.094 0.085 0.000 1.039 266 V CA 1.296 63.632 62.300 0.060 0.000 0.998 266 V CB -0.166 31.692 31.823 0.058 0.000 0.639 266 V HN 0.237 nan 8.190 nan 0.000 0.451 267 E N 1.606 121.888 120.200 0.136 0.000 1.852 267 E HA 0.372 4.722 4.350 0.000 0.000 0.276 267 E C 0.071 176.813 176.600 0.236 0.000 1.163 267 E CA -0.055 56.484 56.400 0.231 0.000 1.117 267 E CB 0.259 30.156 29.700 0.329 0.000 1.124 267 E HN 0.477 nan 8.360 nan 0.000 0.458 268 A N 4.049 126.937 122.820 0.114 0.000 2.520 268 A HA 0.257 4.577 4.320 0.000 0.000 0.245 268 A C -2.085 175.494 177.584 -0.007 0.000 1.072 268 A CA -0.956 51.101 52.037 0.032 0.000 0.761 268 A CB -0.063 18.951 19.000 0.024 0.000 1.004 268 A HN 0.169 nan 8.150 nan 0.000 0.499 269 P HA 0.059 nan 4.420 nan 0.000 0.269 269 P C 0.277 177.535 177.300 -0.068 0.000 1.217 269 P CA 0.146 63.122 63.100 -0.208 0.000 0.783 269 P CB 0.283 31.839 31.700 -0.240 0.000 0.898 270 N N -2.134 116.541 118.700 -0.041 0.000 2.878 270 N HA -0.113 4.627 4.740 0.000 0.000 0.247 270 N C -0.392 175.138 175.510 0.033 0.000 1.021 270 N CA 1.431 54.481 53.050 -0.000 0.000 0.873 270 N CB -1.336 37.146 38.487 -0.009 0.000 1.128 270 N HN 0.481 nan 8.380 nan 0.000 0.571 271 T N -1.108 113.484 114.554 0.062 0.000 2.693 271 T HA 0.723 5.073 4.350 0.000 0.000 0.304 271 T C -0.292 174.495 174.700 0.146 0.000 1.471 271 T CA 0.617 62.767 62.100 0.084 0.000 0.993 271 T CB 1.810 70.715 68.868 0.062 0.000 1.554 271 T HN 0.937 nan 8.240 nan 0.000 0.496 272 A N -0.200 122.690 122.820 0.118 0.000 6.215 272 A HA -0.117 4.203 4.320 0.000 0.000 0.239 272 A C 1.209 178.847 177.584 0.091 0.000 2.274 272 A CA 0.659 52.768 52.037 0.119 0.000 0.700 272 A CB -1.844 17.271 19.000 0.192 0.000 0.946 272 A HN 0.930 nan 8.150 nan 0.000 0.354 273 L N -1.717 119.505 121.223 -0.001 0.000 2.012 273 L HA -0.238 4.102 4.340 0.000 0.000 0.210 273 L C 2.470 179.306 176.870 -0.056 0.000 1.073 273 L CA 2.552 57.341 54.840 -0.085 0.000 0.748 273 L CB -0.815 41.124 42.059 -0.200 0.000 0.891 273 L HN 0.822 nan 8.230 nan 0.000 0.431 274 Y N 0.758 121.064 120.300 0.010 0.000 1.967 274 Y HA -0.402 4.148 4.550 -0.000 0.000 0.260 274 Y C 2.447 178.347 175.900 -0.001 0.000 1.181 274 Y CA 1.934 60.035 58.100 0.003 0.000 1.097 274 Y CB -1.049 37.413 38.460 0.004 0.000 0.934 274 Y HN 0.218 nan 8.280 nan 0.000 0.492 275 D N -1.105 119.416 120.400 0.202 0.000 2.149 275 D HA -0.215 4.425 4.640 0.000 0.000 0.198 275 D C 2.234 178.571 176.300 0.062 0.000 0.990 275 D CA 1.515 55.576 54.000 0.102 0.000 0.839 275 D CB -0.681 40.169 40.800 0.083 0.000 0.948 275 D HN 0.419 nan 8.370 nan 0.000 0.460 276 C N 0.742 120.075 119.300 0.054 0.000 2.413 276 C HA -0.131 4.329 4.460 0.000 0.000 0.277 276 C C 2.853 177.851 174.990 0.013 0.000 1.228 276 C CA 1.547 60.581 59.018 0.027 0.000 1.731 276 C CB -1.143 26.609 27.740 0.019 0.000 2.042 276 C HN 0.359 nan 8.230 nan 0.000 0.468 277 A N 0.241 123.065 122.820 0.007 0.000 1.898 277 A HA 0.148 4.468 4.320 0.000 0.000 0.216 277 A C 2.497 180.081 177.584 -0.000 0.000 1.181 277 A CA 2.225 54.258 52.037 -0.007 0.000 0.620 277 A CB -1.233 17.752 19.000 -0.025 0.000 0.819 277 A HN 0.918 nan 8.150 nan 0.000 0.442 278 A N 0.013 122.843 122.820 0.018 0.000 1.917 278 A HA -0.132 4.188 4.320 0.000 0.000 0.219 278 A C 2.171 179.758 177.584 0.005 0.000 1.182 278 A CA 1.634 53.681 52.037 0.016 0.000 0.633 278 A CB -0.712 18.308 19.000 0.034 0.000 0.819 278 A HN 0.495 nan 8.150 nan 0.000 0.448 279 L N -0.777 120.450 121.223 0.007 0.000 1.990 279 L HA -0.315 4.025 4.340 0.000 0.000 0.213 279 L C 2.836 179.700 176.870 -0.011 0.000 1.072 279 L CA 1.777 56.616 54.840 -0.001 0.000 0.755 279 L CB -0.914 41.146 42.059 0.001 0.000 0.889 279 L HN 0.527 nan 8.230 nan 0.000 0.432 280 C N -0.016 119.276 119.300 -0.013 0.000 2.436 280 C HA -0.147 4.313 4.460 0.000 0.000 0.277 280 C C 2.710 177.688 174.990 -0.020 0.000 1.241 280 C CA 0.457 59.464 59.018 -0.020 0.000 1.721 280 C CB -0.711 27.017 27.740 -0.019 0.000 2.043 280 C HN 0.432 nan 8.230 nan 0.000 0.472 281 I N 1.632 122.191 120.570 -0.019 0.000 2.361 281 I HA -0.178 3.992 4.170 0.000 0.000 0.251 281 I C 2.494 178.599 176.117 -0.021 0.000 1.133 281 I CA 1.562 62.849 61.300 -0.022 0.000 1.413 281 I CB -0.494 37.491 38.000 -0.025 0.000 1.073 281 I HN 0.287 nan 8.210 nan 0.000 0.424 282 A N 0.395 123.205 122.820 -0.017 0.000 2.238 282 A HA 0.291 4.611 4.320 0.000 0.000 0.208 282 A C 0.944 178.517 177.584 -0.017 0.000 1.177 282 A CA 0.397 52.424 52.037 -0.016 0.000 0.804 282 A CB -0.204 18.789 19.000 -0.012 0.000 0.823 282 A HN 0.283 nan 8.150 nan 0.000 0.482 283 L N -2.668 118.544 121.223 -0.019 0.000 2.256 283 L HA 0.562 4.902 4.340 0.000 0.000 0.261 283 L C 0.887 177.744 176.870 -0.022 0.000 1.022 283 L CA -1.007 53.821 54.840 -0.021 0.000 0.828 283 L CB 1.406 43.451 42.059 -0.023 0.000 1.374 283 L HN 0.130 nan 8.230 nan 0.000 0.436 284 G N 0.360 109.147 108.800 -0.022 0.000 2.852 284 G HA2 0.367 4.327 3.960 0.000 0.000 0.280 284 G HA3 0.367 4.327 3.960 0.000 0.000 0.280 284 G C -0.234 174.653 174.900 -0.022 0.000 0.731 284 G CA 0.361 45.448 45.100 -0.021 0.000 2.037 284 G HN 0.326 nan 8.290 nan 0.000 0.560 285 S N 0.719 116.407 115.700 -0.021 0.000 2.627 285 S HA 0.266 4.736 4.470 0.000 0.000 0.268 285 S C 0.066 174.657 174.600 -0.015 0.000 1.130 285 S CA -0.507 57.681 58.200 -0.020 0.000 0.819 285 S CB 0.698 63.882 63.200 -0.027 0.000 1.100 285 S HN 0.321 nan 8.310 nan 0.000 0.465 286 D N 0.755 121.151 120.400 -0.007 0.000 2.096 286 D HA 0.475 5.115 4.640 0.000 0.000 0.214 286 D C 1.157 177.457 176.300 0.001 0.000 0.974 286 D CA 1.716 55.718 54.000 0.003 0.000 0.890 286 D CB -0.228 40.586 40.800 0.023 0.000 1.016 286 D HN 0.904 nan 8.370 nan 0.000 0.447 287 G N -2.275 106.530 108.800 0.009 0.000 2.367 287 G HA2 0.254 4.214 3.960 0.000 0.000 0.272 287 G HA3 0.254 4.214 3.960 0.000 0.000 0.272 287 G C -0.280 174.628 174.900 0.013 0.000 1.271 287 G CA -0.305 44.796 45.100 0.002 0.000 0.893 287 G HN 0.335 nan 8.290 nan 0.000 0.485 288 L N -1.057 120.169 121.223 0.005 0.000 3.445 288 L HA -0.337 4.003 4.340 0.000 0.000 0.054 288 L C 2.444 179.327 176.870 0.021 0.000 4.411 288 L CA 3.707 58.555 54.840 0.012 0.000 0.544 288 L CB -1.094 40.977 42.059 0.021 0.000 3.531 288 L HN 0.959 nan 8.230 nan 0.000 0.693 289 R N -0.135 120.386 120.500 0.035 0.000 2.139 289 R HA -0.070 4.270 4.340 0.000 0.000 0.243 289 R C 1.972 178.286 176.300 0.023 0.000 1.145 289 R CA 2.078 58.201 56.100 0.038 0.000 0.976 289 R CB -1.095 29.235 30.300 0.051 0.000 0.866 289 R HN 0.779 nan 8.270 nan 0.000 0.449 290 G N -0.404 108.400 108.800 0.007 0.000 2.394 290 G HA2 -0.217 3.743 3.960 0.000 0.000 0.214 290 G HA3 -0.217 3.743 3.960 0.000 0.000 0.214 290 G C 1.168 176.062 174.900 -0.010 0.000 1.176 290 G CA 0.625 45.717 45.100 -0.014 0.000 0.786 290 G HN 0.423 nan 8.290 nan 0.000 0.533 291 E N 0.114 120.311 120.200 -0.004 0.000 2.097 291 E HA -0.101 4.249 4.350 0.000 0.000 0.196 291 E C 2.483 179.087 176.600 0.006 0.000 1.000 291 E CA 0.613 57.012 56.400 -0.002 0.000 0.804 291 E CB -0.157 29.540 29.700 -0.004 0.000 0.740 291 E HN 0.177 nan 8.360 nan 0.000 0.454 292 L N 0.847 122.078 121.223 0.013 0.000 2.083 292 L HA -0.156 4.184 4.340 0.000 0.000 0.209 292 L C 2.284 179.168 176.870 0.023 0.000 1.083 292 L CA 1.752 56.603 54.840 0.019 0.000 0.752 292 L CB -1.392 40.682 42.059 0.025 0.000 0.899 292 L HN 0.250 nan 8.230 nan 0.000 0.433 293 T N -0.005 114.563 114.554 0.024 0.000 2.777 293 T HA -0.166 4.184 4.350 0.000 0.000 0.266 293 T C 2.012 176.729 174.700 0.027 0.000 1.040 293 T CA 0.904 63.024 62.100 0.034 0.000 1.141 293 T CB -0.212 68.681 68.868 0.043 0.000 0.868 293 T HN 0.211 nan 8.240 nan 0.000 0.444 294 L N 0.624 121.855 121.223 0.013 0.000 1.994 294 L HA -0.071 4.269 4.340 0.000 0.000 0.208 294 L C 2.400 179.284 176.870 0.022 0.000 1.071 294 L CA 1.322 56.171 54.840 0.014 0.000 0.745 294 L CB -0.400 41.661 42.059 0.004 0.000 0.892 294 L HN 0.181 nan 8.230 nan 0.000 0.431 295 L N 0.184 121.419 121.223 0.019 0.000 2.013 295 L HA -0.278 4.062 4.340 0.000 0.000 0.212 295 L C 2.714 179.597 176.870 0.021 0.000 1.073 295 L CA 1.872 56.724 54.840 0.019 0.000 0.753 295 L CB -0.559 41.508 42.059 0.014 0.000 0.890 295 L HN 0.192 nan 8.230 nan 0.000 0.432 296 R N -1.060 119.454 120.500 0.023 0.000 2.080 296 R HA -0.137 4.203 4.340 0.000 0.000 0.236 296 R C 2.250 178.566 176.300 0.026 0.000 1.137 296 R CA 1.785 57.899 56.100 0.023 0.000 0.943 296 R CB -0.720 29.595 30.300 0.025 0.000 0.846 296 R HN 0.401 nan 8.270 nan 0.000 0.431 297 S N 0.786 116.506 115.700 0.033 0.000 2.368 297 S HA -0.160 4.310 4.470 0.000 0.000 0.225 297 S C 2.118 176.743 174.600 0.042 0.000 1.030 297 S CA 1.251 59.474 58.200 0.038 0.000 0.999 297 S CB -0.268 62.959 63.200 0.045 0.000 0.844 297 S HN 0.493 nan 8.310 nan 0.000 0.459 298 A N 1.833 124.680 122.820 0.044 0.000 1.902 298 A HA -0.137 4.183 4.320 0.000 0.000 0.217 298 A C 2.104 179.708 177.584 0.033 0.000 1.181 298 A CA 1.713 53.784 52.037 0.057 0.000 0.623 298 A CB -0.569 18.466 19.000 0.057 0.000 0.818 298 A HN 0.447 nan 8.150 nan 0.000 0.443 299 R N -0.453 120.058 120.500 0.018 0.000 2.081 299 R HA -0.082 4.258 4.340 0.000 0.000 0.235 299 R C 2.312 178.612 176.300 -0.000 0.000 1.131 299 R CA 1.432 57.533 56.100 0.001 0.000 0.960 299 R CB -0.416 29.887 30.300 0.004 0.000 0.856 299 R HN 0.433 nan 8.270 nan 0.000 0.436 300 A N 1.126 123.954 122.820 0.012 0.000 1.902 300 A HA -0.179 4.141 4.320 0.000 0.000 0.217 300 A C 2.033 179.627 177.584 0.017 0.000 1.181 300 A CA 1.330 53.375 52.037 0.014 0.000 0.623 300 A CB -0.649 18.364 19.000 0.020 0.000 0.818 300 A HN 0.389 nan 8.150 nan 0.000 0.443 301 L N -0.187 121.056 121.223 0.033 0.000 2.017 301 L HA -0.063 4.277 4.340 0.000 0.000 0.208 301 L C 2.715 179.597 176.870 0.021 0.000 1.073 301 L CA 2.259 57.134 54.840 0.057 0.000 0.745 301 L CB -0.889 41.240 42.059 0.117 0.000 0.894 301 L HN 0.352 nan 8.230 nan 0.000 0.432 302 A N -0.431 122.361 122.820 -0.046 0.000 1.948 302 A HA -0.202 4.118 4.320 0.000 0.000 0.220 302 A C 2.463 179.993 177.584 -0.089 0.000 1.177 302 A CA 2.087 54.026 52.037 -0.163 0.000 0.636 302 A CB -1.243 17.652 19.000 -0.174 0.000 0.815 302 A HN 0.613 nan 8.150 nan 0.000 0.449 303 A N -0.256 122.539 122.820 -0.042 0.000 1.908 303 A HA -0.074 4.246 4.320 0.000 0.000 0.218 303 A C 2.176 179.752 177.584 -0.014 0.000 1.181 303 A CA 1.592 53.614 52.037 -0.025 0.000 0.627 303 A CB -0.605 18.388 19.000 -0.011 0.000 0.818 303 A HN 0.501 nan 8.150 nan 0.000 0.445 304 L N -0.641 120.581 121.223 -0.002 0.000 2.056 304 L HA -0.140 4.200 4.340 0.000 0.000 0.207 304 L C 2.453 179.330 176.870 0.012 0.000 1.078 304 L CA 1.176 56.022 54.840 0.010 0.000 0.749 304 L CB -0.626 41.447 42.059 0.023 0.000 0.901 304 L HN 0.350 nan 8.230 nan 0.000 0.433 305 E N 0.258 120.463 120.200 0.010 0.000 2.268 305 E HA -0.116 4.234 4.350 0.000 0.000 0.195 305 E C 1.715 178.310 176.600 -0.009 0.000 0.995 305 E CA 0.962 57.374 56.400 0.019 0.000 0.836 305 E CB -0.090 29.620 29.700 0.018 0.000 0.763 305 E HN 0.581 nan 8.360 nan 0.000 0.491 306 G N 1.029 109.813 108.800 -0.027 0.000 2.179 306 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 306 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 306 G C 0.491 175.367 174.900 -0.041 0.000 0.977 306 G CA 0.300 45.385 45.100 -0.025 0.000 0.641 306 G HN 0.513 nan 8.290 nan 0.000 0.533 307 A N 0.738 123.510 122.820 -0.081 0.000 2.410 307 A HA 0.638 4.958 4.320 0.000 0.000 0.292 307 A C 1.571 179.102 177.584 -0.088 0.000 1.232 307 A CA 1.285 53.261 52.037 -0.102 0.000 0.893 307 A CB 0.064 18.938 19.000 -0.209 0.000 1.131 307 A HN 0.695 nan 8.150 nan 0.000 0.530 308 T N 2.069 116.593 114.554 -0.050 0.000 2.720 308 T HA -0.027 4.323 4.350 0.000 0.000 0.268 308 T C 1.085 175.762 174.700 -0.037 0.000 1.037 308 T CA 1.794 63.873 62.100 -0.035 0.000 1.144 308 T CB -0.126 68.731 68.868 -0.019 0.000 0.864 308 T HN 0.924 nan 8.240 nan 0.000 0.444 309 A N 1.737 124.533 122.820 -0.039 0.000 2.249 309 A HA 0.555 4.875 4.320 0.000 0.000 0.314 309 A C -0.003 177.550 177.584 -0.053 0.000 1.290 309 A CA -0.632 51.389 52.037 -0.027 0.000 0.893 309 A CB 0.587 19.583 19.000 -0.006 0.000 1.165 309 A HN 0.201 nan 8.150 nan 0.000 0.530 310 V N 4.087 123.975 119.914 -0.044 0.000 2.359 310 V HA 0.243 4.363 4.120 0.000 0.000 0.248 310 V C 1.397 177.496 176.094 0.008 0.000 1.091 310 V CA 0.342 62.609 62.300 -0.055 0.000 1.103 310 V CB -0.616 31.194 31.823 -0.022 0.000 1.176 310 V HN 0.973 nan 8.190 nan 0.000 0.488 311 G N 3.462 112.279 108.800 0.028 0.000 2.594 311 G HA2 0.149 4.109 3.960 0.000 0.000 0.243 311 G HA3 0.149 4.109 3.960 0.000 0.000 0.243 311 G C 0.888 175.860 174.900 0.121 0.000 1.229 311 G CA -0.365 44.790 45.100 0.091 0.000 0.843 311 G HN 0.684 nan 8.290 nan 0.000 0.578 312 R N 0.287 120.839 120.500 0.086 0.000 2.117 312 R HA -0.169 4.171 4.340 0.000 0.000 0.243 312 R C 2.213 178.554 176.300 0.067 0.000 1.143 312 R CA 2.209 58.351 56.100 0.069 0.000 0.968 312 R CB -0.335 29.993 30.300 0.047 0.000 0.863 312 R HN 0.806 nan 8.270 nan 0.000 0.444 313 D N -0.492 119.951 120.400 0.071 0.000 2.116 313 D HA -0.235 4.405 4.640 0.000 0.000 0.193 313 D C 1.476 177.758 176.300 -0.031 0.000 0.998 313 D CA 1.825 55.830 54.000 0.008 0.000 0.836 313 D CB -0.855 39.935 40.800 -0.016 0.000 0.951 313 D HN 0.448 nan 8.370 nan 0.000 0.449 314 H N 0.156 119.232 119.070 0.010 0.000 2.395 314 H HA 0.163 4.719 4.556 0.000 0.000 0.299 314 H C 2.340 177.674 175.328 0.010 0.000 1.070 314 H CA 0.871 56.925 56.048 0.010 0.000 1.356 314 H CB -0.187 29.582 29.762 0.012 0.000 1.401 314 H HN 0.101 nan 8.280 nan 0.000 0.524 315 L N 0.310 121.610 121.223 0.128 0.000 2.017 315 L HA -0.200 4.140 4.340 0.000 0.000 0.208 315 L C 2.121 179.015 176.870 0.040 0.000 1.073 315 L CA 1.517 56.400 54.840 0.073 0.000 0.745 315 L CB -0.310 41.786 42.059 0.061 0.000 0.894 315 L HN 0.239 nan 8.230 nan 0.000 0.432 316 K N -0.455 119.961 120.400 0.026 0.000 2.097 316 K HA -0.181 4.139 4.320 0.000 0.000 0.205 316 K C 2.223 178.820 176.600 -0.006 0.000 1.050 316 K CA 0.844 57.134 56.287 0.005 0.000 0.938 316 K CB -0.111 32.387 32.500 -0.002 0.000 0.718 316 K HN 0.014 nan 8.250 nan 0.000 0.442 317 R N 1.451 121.942 120.500 -0.015 0.000 2.083 317 R HA -0.142 4.198 4.340 0.000 0.000 0.237 317 R C 2.096 178.394 176.300 -0.003 0.000 1.137 317 R CA 1.924 58.006 56.100 -0.028 0.000 0.951 317 R CB -0.720 29.536 30.300 -0.073 0.000 0.851 317 R HN 0.209 nan 8.270 nan 0.000 0.434 318 V N -1.923 118.002 119.914 0.018 0.000 2.667 318 V HA 0.121 4.241 4.120 0.000 0.000 0.252 318 V C 2.155 178.256 176.094 0.012 0.000 1.065 318 V CA 1.391 63.706 62.300 0.025 0.000 1.083 318 V CB -1.073 30.775 31.823 0.042 0.000 0.692 318 V HN 0.321 nan 8.190 nan 0.000 0.468 319 A N 1.344 124.166 122.820 0.003 0.000 1.978 319 A HA -0.173 4.147 4.320 0.000 0.000 0.220 319 A C 2.290 179.859 177.584 -0.025 0.000 1.170 319 A CA 2.517 54.545 52.037 -0.015 0.000 0.636 319 A CB -1.425 17.568 19.000 -0.012 0.000 0.810 319 A HN 0.602 nan 8.150 nan 0.000 0.448 320 T N -0.441 114.105 114.554 -0.013 0.000 2.996 320 T HA -0.086 4.264 4.350 0.000 0.000 0.271 320 T C 1.555 176.252 174.700 -0.003 0.000 1.126 320 T CA 1.741 63.834 62.100 -0.011 0.000 1.103 320 T CB -0.252 68.612 68.868 -0.006 0.000 0.870 320 T HN 0.558 nan 8.240 nan 0.000 0.528 321 M N -0.364 119.239 119.600 0.005 0.000 2.817 321 M HA 0.371 4.851 4.480 0.000 0.000 0.228 321 M C 2.768 179.083 176.300 0.024 0.000 1.644 321 M CA 0.470 55.797 55.300 0.045 0.000 1.177 321 M CB -0.126 32.516 32.600 0.069 0.000 1.302 321 M HN 0.162 nan 8.290 nan 0.000 0.565 322 A N 1.147 123.961 122.820 -0.009 0.000 1.917 322 A HA -0.122 4.198 4.320 0.000 0.000 0.219 322 A C 2.026 179.381 177.584 -0.382 0.000 1.182 322 A CA 1.661 53.649 52.037 -0.082 0.000 0.633 322 A CB -0.897 18.096 19.000 -0.011 0.000 0.819 322 A HN 0.431 nan 8.150 nan 0.000 0.448 323 L N -1.286 119.788 121.223 -0.248 0.000 2.145 323 L HA -0.058 4.282 4.340 0.000 0.000 0.201 323 L C 2.797 179.508 176.870 -0.266 0.000 1.075 323 L CA 0.983 55.678 54.840 -0.242 0.000 0.773 323 L CB -0.648 41.340 42.059 -0.117 0.000 0.936 323 L HN 0.301 nan 8.230 nan 0.000 0.451 324 S N -0.002 115.593 115.700 -0.174 0.000 2.393 324 S HA -0.274 4.196 4.470 0.000 0.000 0.234 324 S C 1.466 176.027 174.600 -0.065 0.000 1.064 324 S CA 2.140 60.287 58.200 -0.089 0.000 1.088 324 S CB -0.755 62.430 63.200 -0.026 0.000 0.939 324 S HN 0.691 nan 8.310 nan 0.000 0.448 325 H N 1.040 120.109 119.070 -0.002 0.000 2.682 325 H HA 0.423 4.979 4.556 -0.000 0.000 0.293 325 H C 0.737 176.063 175.328 -0.004 0.000 1.080 325 H CA 0.375 56.421 56.048 -0.003 0.000 1.189 325 H CB -0.522 29.239 29.762 -0.002 0.000 1.311 325 H HN 0.573 nan 8.280 nan 0.000 0.599 326 R N -1.363 119.104 120.500 -0.055 0.000 2.401 326 R HA 0.214 4.554 4.340 0.000 0.000 0.152 326 R C -1.360 174.911 176.300 -0.049 0.000 0.549 326 R CA -0.332 55.754 56.100 -0.023 0.000 0.764 326 R CB -0.676 29.607 30.300 -0.028 0.000 1.258 326 R HN 0.283 nan 8.270 nan 0.000 0.520 327 L N 1.079 122.268 121.223 -0.056 0.000 2.482 327 L HA 0.600 4.940 4.340 0.000 0.000 0.263 327 L C -1.021 175.830 176.870 -0.031 0.000 0.957 327 L CA -1.072 53.740 54.840 -0.046 0.000 0.836 327 L CB 2.101 44.122 42.059 -0.063 0.000 1.324 327 L HN 0.159 nan 8.230 nan 0.000 0.406 328 R N 4.108 124.594 120.500 -0.023 0.000 2.387 328 R HA 0.599 4.939 4.340 0.000 0.000 0.321 328 R C -0.127 176.162 176.300 -0.018 0.000 1.174 328 R CA 0.339 56.428 56.100 -0.017 0.000 1.002 328 R CB 0.019 30.310 30.300 -0.015 0.000 1.028 328 R HN 0.732 nan 8.270 nan 0.000 0.482 342 A N 3.909 126.721 122.820 -0.013 0.000 3.339 342 A HA 0.815 5.135 4.320 0.000 0.000 0.219 342 A C 0.341 177.919 177.584 -0.011 0.000 0.974 342 A CA 0.452 52.482 52.037 -0.011 0.000 1.050 342 A CB 0.311 19.305 19.000 -0.011 0.000 1.271 342 A HN 1.722 nan 8.150 nan 0.000 0.565 343 R N -0.642 119.852 120.500 -0.011 0.000 4.031 343 R HA -0.325 4.015 4.340 0.000 0.000 0.308 343 R C 1.400 177.693 176.300 -0.011 0.000 0.242 343 R CA 2.807 58.901 56.100 -0.010 0.000 1.038 343 R CB -1.809 28.485 30.300 -0.009 0.000 1.023 343 R HN 1.144 nan 8.270 nan 0.000 0.549 344 T N -2.138 112.409 114.554 -0.011 0.000 12.724 344 T HA -0.318 4.032 4.350 0.000 0.000 0.418 344 T C 1.494 176.188 174.700 -0.010 0.000 1.446 344 T CA 2.733 64.826 62.100 -0.011 0.000 2.382 344 T CB -1.609 67.252 68.868 -0.012 0.000 2.829 344 T HN 0.449 nan 8.240 nan 0.000 0.744 345 V N 2.627 122.535 119.914 -0.011 0.000 2.242 345 V HA -0.334 3.786 4.120 0.000 0.000 0.257 345 V C 2.590 178.680 176.094 -0.007 0.000 1.073 345 V CA 2.826 65.121 62.300 -0.009 0.000 1.058 345 V CB -0.648 31.169 31.823 -0.010 0.000 0.664 345 V HN 0.566 nan 8.190 nan 0.000 0.451 346 E N -0.013 120.183 120.200 -0.008 0.000 2.077 346 E HA -0.222 4.128 4.350 0.000 0.000 0.193 346 E C 2.167 178.763 176.600 -0.007 0.000 0.989 346 E CA 1.543 57.939 56.400 -0.007 0.000 0.800 346 E CB -0.408 29.287 29.700 -0.008 0.000 0.746 346 E HN 0.775 nan 8.360 nan 0.000 0.452 347 E N 0.201 120.396 120.200 -0.008 0.000 2.153 347 E HA -0.102 4.248 4.350 0.000 0.000 0.194 347 E C 1.968 178.564 176.600 -0.007 0.000 0.988 347 E CA 1.503 57.898 56.400 -0.008 0.000 0.811 347 E CB -0.067 29.628 29.700 -0.008 0.000 0.746 347 E HN 0.191 nan 8.360 nan 0.000 0.466 348 T N 0.748 115.298 114.554 -0.007 0.000 2.770 348 T HA 0.062 4.412 4.350 0.000 0.000 0.258 348 T C 0.745 175.442 174.700 -0.004 0.000 1.039 348 T CA 0.720 62.816 62.100 -0.006 0.000 1.143 348 T CB 0.170 69.035 68.868 -0.006 0.000 0.866 348 T HN -0.026 nan 8.240 nan 0.000 0.428 349 L N 2.127 123.349 121.223 -0.002 0.000 2.471 349 L HA 0.410 4.750 4.340 0.000 0.000 0.263 349 L C -2.768 174.102 176.870 0.000 0.000 0.985 349 L CA -2.133 52.707 54.840 0.001 0.000 0.868 349 L CB 2.297 44.360 42.059 0.007 0.000 1.203 349 L HN -0.019 nan 8.230 nan 0.000 0.429 350 P HA 0.000 nan 4.420 nan 0.000 0.216 350 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 350 P CB 0.000 31.698 31.700 -0.004 0.000 0.726