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 1nib_1_A DATA FIRST_RESID 8 DATA SEQUENCE DISTLPRVKV DLVKPPFVHA HDQVAKTGPR VVEFTMTIEE KKLVIDREGT DATA SEQUENCE EIHAMTFNGS VPGPLMVVHE NDYVELRLIN PDTNTLLHNI DFHAATGALG DATA SEQUENCE GGALTQVNPG EETTLRFKAT KPGVFVYHCA PEGMVPWHVT SGMNGAIMVL DATA SEQUENCE PRDGLKDEKG QPLTYDKIYY VGEQDFYVPK DEAGNYKKYE TPGEAYEDAV DATA SEQUENCE KAMRTLTPTH IVFNGAVGAL TGDHALTAAV GERVLVVHSQ ANRDTRPHLI DATA SEQUENCE GGHGDYVWAT GKFRNPPDLD QETWLIPGGT AGAAFYTFRQ PGVYAYVNHN DATA SEQUENCE LIEAFELGAA GHFKVTGEWN DDLMTSVVKP ASM 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.253 176.300 -0.078 0.000 2.045 8 D CA 0.000 53.973 54.000 -0.044 0.000 0.868 8 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 9 I N 0.678 121.168 120.570 -0.134 0.000 2.761 9 I HA 0.001 4.168 4.170 -0.005 0.000 0.261 9 I C 0.845 176.861 176.117 -0.169 0.000 1.198 9 I CA 1.019 62.183 61.300 -0.227 0.000 1.482 9 I CB 0.151 37.919 38.000 -0.387 0.000 1.100 9 I HN -0.037 nan 8.210 nan 0.000 0.445 10 S N -0.002 115.628 115.700 -0.117 0.000 2.547 10 S HA -0.100 4.367 4.470 -0.005 0.000 0.235 10 S C 1.600 176.157 174.600 -0.072 0.000 0.980 10 S CA 1.430 59.576 58.200 -0.090 0.000 0.941 10 S CB -0.530 62.628 63.200 -0.069 0.000 0.763 10 S HN 0.680 nan 8.310 nan 0.000 0.532 11 T N -0.521 113.992 114.554 -0.067 0.000 3.105 11 T HA 0.398 4.745 4.350 -0.005 0.000 0.253 11 T C 0.267 174.938 174.700 -0.047 0.000 1.047 11 T CA -0.250 61.821 62.100 -0.049 0.000 0.944 11 T CB -0.279 68.567 68.868 -0.037 0.000 1.016 11 T HN 0.154 nan 8.240 nan 0.000 0.544 12 L N 3.113 124.297 121.223 -0.064 0.000 2.307 12 L HA 0.483 4.820 4.340 -0.005 0.000 0.282 12 L C -2.042 174.794 176.870 -0.056 0.000 1.051 12 L CA -2.542 52.266 54.840 -0.054 0.000 0.804 12 L CB 1.123 43.140 42.059 -0.071 0.000 1.197 12 L HN 0.019 nan 8.230 nan 0.000 0.431 13 P HA 0.199 nan 4.420 nan 0.000 0.272 13 P C -1.129 176.136 177.300 -0.057 0.000 1.223 13 P CA -0.354 62.718 63.100 -0.046 0.000 0.784 13 P CB 0.830 32.508 31.700 -0.037 0.000 0.923 14 R N 0.676 121.137 120.500 -0.066 0.000 2.534 14 R HA 0.650 4.987 4.340 -0.005 0.000 0.301 14 R C -0.929 175.319 176.300 -0.086 0.000 0.961 14 R CA -1.039 55.012 56.100 -0.082 0.000 0.871 14 R CB 2.292 32.541 30.300 -0.085 0.000 1.170 14 R HN 0.290 nan 8.270 nan 0.000 0.446 15 V N 2.693 122.540 119.914 -0.113 0.000 2.735 15 V HA 0.471 4.588 4.120 -0.005 0.000 0.310 15 V C -1.337 174.645 176.094 -0.185 0.000 1.061 15 V CA -0.819 61.407 62.300 -0.123 0.000 0.913 15 V CB 2.132 33.893 31.823 -0.104 0.000 1.005 15 V HN 0.617 nan 8.190 nan 0.000 0.428 16 K N 4.931 125.233 120.400 -0.163 0.000 2.265 16 K HA 0.702 5.019 4.320 -0.005 0.000 0.267 16 K C -1.464 175.013 176.600 -0.206 0.000 0.994 16 K CA -0.309 55.863 56.287 -0.193 0.000 0.860 16 K CB 1.586 34.015 32.500 -0.118 0.000 1.099 16 K HN 0.499 nan 8.250 nan 0.000 0.448 17 V N 3.908 123.629 119.914 -0.321 0.000 2.581 17 V HA 0.385 4.502 4.120 -0.005 0.000 0.303 17 V C -0.556 175.453 176.094 -0.141 0.000 1.041 17 V CA -0.835 61.289 62.300 -0.292 0.000 0.907 17 V CB 1.869 33.364 31.823 -0.547 0.000 0.994 17 V HN 0.809 nan 8.190 nan 0.000 0.442 18 D N 4.070 124.428 120.400 -0.070 0.000 2.303 18 D HA 0.438 5.075 4.640 -0.005 0.000 0.236 18 D C -0.395 175.942 176.300 0.063 0.000 1.068 18 D CA -0.244 53.768 54.000 0.021 0.000 0.830 18 D CB 2.355 43.174 40.800 0.033 0.000 1.109 18 D HN 0.301 nan 8.370 nan 0.000 0.496 19 L N 1.665 122.963 121.223 0.126 0.000 2.417 19 L HA 0.256 4.593 4.340 -0.005 0.000 0.268 19 L C 0.185 177.175 176.870 0.199 0.000 1.158 19 L CA -0.492 54.462 54.840 0.190 0.000 0.819 19 L CB 1.015 43.182 42.059 0.180 0.000 1.112 19 L HN 0.011 nan 8.230 nan 0.000 0.458 20 V N 2.193 122.261 119.914 0.256 0.000 2.581 20 V HA 0.259 4.376 4.120 -0.005 0.000 0.303 20 V C 0.117 176.362 176.094 0.252 0.000 1.041 20 V CA -0.937 61.511 62.300 0.247 0.000 0.907 20 V CB 1.803 33.797 31.823 0.286 0.000 0.994 20 V HN 0.642 nan 8.190 nan 0.000 0.442 21 K N 4.874 125.416 120.400 0.237 0.000 2.401 21 K HA 0.269 4.586 4.320 -0.005 0.000 0.278 21 K C -2.446 174.296 176.600 0.238 0.000 1.018 21 K CA -1.150 55.265 56.287 0.213 0.000 0.981 21 K CB 0.879 33.485 32.500 0.178 0.000 0.933 21 K HN 0.351 nan 8.250 nan 0.000 0.477 22 P HA 0.004 nan 4.420 nan 0.000 0.271 22 P C -2.274 174.955 177.300 -0.118 0.000 1.233 22 P CA -1.040 62.092 63.100 0.055 0.000 0.789 22 P CB 0.258 31.956 31.700 -0.004 0.000 0.951 23 P HA 0.072 nan 4.420 nan 0.000 0.253 23 P C -0.459 176.694 177.300 -0.247 0.000 1.281 23 P CA 0.421 63.310 63.100 -0.351 0.000 0.792 23 P CB -0.079 31.321 31.700 -0.500 0.000 1.193 24 F N -0.091 119.982 119.950 0.204 0.000 2.370 24 F HA 0.348 4.873 4.527 -0.004 0.000 0.319 24 F C 1.048 176.952 175.800 0.173 0.000 1.129 24 F CA -0.882 57.234 58.000 0.193 0.000 1.109 24 F CB 0.484 39.580 39.000 0.161 0.000 1.262 24 F HN -0.355 nan 8.300 nan 0.000 0.534 25 V N 0.093 120.208 119.914 0.334 0.000 2.876 25 V HA 0.250 4.367 4.120 -0.005 0.000 0.312 25 V C -0.242 175.983 176.094 0.218 0.000 1.085 25 V CA -1.132 61.295 62.300 0.211 0.000 0.945 25 V CB 1.778 33.671 31.823 0.117 0.000 1.017 25 V HN 0.835 nan 8.190 nan 0.000 0.428 26 H N 2.396 121.616 119.070 0.250 0.000 2.771 26 H HA 0.587 5.140 4.556 -0.005 0.000 0.364 26 H C 0.221 175.726 175.328 0.295 0.000 1.133 26 H CA 0.043 56.232 56.048 0.234 0.000 1.423 26 H CB 1.013 30.909 29.762 0.222 0.000 1.425 26 H HN 0.831 nan 8.280 nan 0.000 0.606 27 A N 2.511 125.510 122.820 0.298 0.000 2.520 27 A HA 0.257 4.574 4.320 -0.005 0.000 0.235 27 A C -0.275 177.467 177.584 0.264 0.000 1.065 27 A CA 0.805 52.938 52.037 0.159 0.000 0.764 27 A CB -0.678 18.391 19.000 0.115 0.000 1.002 27 A HN 1.084 nan 8.150 nan 0.000 0.502 28 H N -1.572 117.558 119.070 0.101 0.000 3.005 28 H HA 0.524 5.077 4.556 -0.005 0.000 0.311 28 H C -1.898 173.493 175.328 0.104 0.000 1.366 28 H CA -0.945 55.178 56.048 0.125 0.000 1.210 28 H CB 0.566 30.375 29.762 0.078 0.000 1.894 28 H HN 0.426 nan 8.280 nan 0.000 0.520 29 D N 1.406 121.951 120.400 0.242 0.000 2.168 29 D HA 0.106 4.744 4.640 -0.005 0.000 0.246 29 D C 0.415 176.898 176.300 0.305 0.000 1.050 29 D CA -0.410 53.677 54.000 0.145 0.000 0.857 29 D CB 2.363 43.212 40.800 0.082 0.000 1.169 29 D HN 0.671 nan 8.370 nan 0.000 0.453 30 Q N 0.282 120.150 119.800 0.113 0.000 2.049 30 Q HA 0.011 4.348 4.340 -0.005 0.000 0.198 30 Q C 0.437 176.556 176.000 0.199 0.000 0.971 30 Q CA 0.766 56.637 55.803 0.114 0.000 0.833 30 Q CB 0.340 28.971 28.738 -0.177 0.000 0.896 30 Q HN 0.255 nan 8.270 nan 0.000 0.434 31 V N 1.626 121.579 119.914 0.065 0.000 2.383 31 V HA 0.335 4.452 4.120 -0.005 0.000 0.275 31 V C -0.238 175.808 176.094 -0.079 0.000 1.036 31 V CA -0.717 61.590 62.300 0.012 0.000 0.889 31 V CB 0.979 32.781 31.823 -0.036 0.000 0.985 31 V HN 0.221 nan 8.190 nan 0.000 0.459 32 A N 4.786 127.459 122.820 -0.244 0.000 2.522 32 A HA 0.233 4.551 4.320 -0.005 0.000 0.256 32 A C 1.062 178.519 177.584 -0.211 0.000 1.086 32 A CA 0.041 51.803 52.037 -0.457 0.000 0.763 32 A CB -0.042 18.585 19.000 -0.622 0.000 1.024 32 A HN 0.949 nan 8.150 nan 0.000 0.502 33 K N 0.761 121.064 120.400 -0.162 0.000 2.356 33 K HA 0.044 4.361 4.320 -0.005 0.000 0.195 33 K C 0.766 177.316 176.600 -0.082 0.000 1.037 33 K CA 1.195 57.425 56.287 -0.095 0.000 1.014 33 K CB 0.263 32.724 32.500 -0.066 0.000 0.815 33 K HN 0.883 nan 8.250 nan 0.000 0.507 34 T N -2.780 111.714 114.554 -0.099 0.000 2.926 34 T HA 0.602 4.949 4.350 -0.005 0.000 0.289 34 T C 0.608 175.265 174.700 -0.072 0.000 1.054 34 T CA -0.956 61.102 62.100 -0.070 0.000 1.015 34 T CB 1.826 70.661 68.868 -0.054 0.000 1.167 34 T HN 0.057 nan 8.240 nan 0.000 0.526 35 G N 0.300 109.073 108.800 -0.045 0.000 2.553 35 G HA2 0.557 4.514 3.960 -0.005 0.000 0.278 35 G HA3 0.557 4.514 3.960 -0.005 0.000 0.278 35 G C -2.565 172.325 174.900 -0.017 0.000 1.349 35 G CA -1.557 43.525 45.100 -0.031 0.000 1.037 35 G HN 0.665 nan 8.290 nan 0.000 0.508 36 P HA 0.131 nan 4.420 nan 0.000 0.264 36 P C -0.158 177.175 177.300 0.054 0.000 1.183 36 P CA 0.610 63.735 63.100 0.042 0.000 0.763 36 P CB 0.484 32.229 31.700 0.074 0.000 0.807 37 R N 1.096 121.634 120.500 0.064 0.000 2.905 37 R HA 0.662 5.000 4.340 -0.005 0.000 0.260 37 R C -1.223 175.118 176.300 0.067 0.000 1.086 37 R CA -1.197 54.926 56.100 0.038 0.000 0.978 37 R CB 1.369 31.668 30.300 -0.002 0.000 1.215 37 R HN 0.090 nan 8.270 nan 0.000 0.480 38 V N 2.244 122.154 119.914 -0.007 0.000 2.311 38 V HA 0.228 4.345 4.120 -0.005 0.000 0.275 38 V C -0.409 175.621 176.094 -0.105 0.000 1.022 38 V CA -0.671 61.609 62.300 -0.033 0.000 0.830 38 V CB 1.419 33.183 31.823 -0.097 0.000 1.012 38 V HN 0.398 nan 8.190 nan 0.000 0.452 39 V N 5.209 125.037 119.914 -0.143 0.000 2.368 39 V HA 0.309 4.426 4.120 -0.005 0.000 0.266 39 V C 0.326 176.154 176.094 -0.443 0.000 1.045 39 V CA -0.593 61.518 62.300 -0.314 0.000 0.899 39 V CB 0.787 32.424 31.823 -0.309 0.000 1.006 39 V HN 0.881 nan 8.190 nan 0.000 0.470 40 E N 4.754 124.686 120.200 -0.447 0.000 2.227 40 E HA 0.591 4.938 4.350 -0.005 0.000 0.282 40 E C -1.257 175.058 176.600 -0.475 0.000 1.015 40 E CA -0.218 55.984 56.400 -0.329 0.000 0.823 40 E CB 1.288 30.876 29.700 -0.187 0.000 1.081 40 E HN 0.526 nan 8.360 nan 0.000 0.396 41 F N 0.553 120.458 119.950 -0.076 0.000 2.577 41 F HA 0.443 4.969 4.527 -0.003 0.000 0.318 41 F C 0.147 175.924 175.800 -0.039 0.000 1.065 41 F CA -0.710 57.250 58.000 -0.066 0.000 0.929 41 F CB 2.415 41.374 39.000 -0.068 0.000 1.237 41 F HN 0.157 nan 8.300 nan 0.000 0.468 42 T N 3.356 118.022 114.554 0.187 0.000 2.881 42 T HA 0.628 4.975 4.350 -0.005 0.000 0.290 42 T C -0.678 174.082 174.700 0.101 0.000 1.000 42 T CA -0.616 61.549 62.100 0.109 0.000 0.978 42 T CB 1.195 70.105 68.868 0.070 0.000 0.997 42 T HN 0.399 nan 8.240 nan 0.000 0.443 43 M N 2.460 122.109 119.600 0.082 0.000 2.263 43 M HA 0.372 4.849 4.480 -0.005 0.000 0.295 43 M C -0.678 175.688 176.300 0.110 0.000 1.028 43 M CA -0.660 54.694 55.300 0.089 0.000 0.921 43 M CB 2.465 35.092 32.600 0.045 0.000 1.601 43 M HN 0.455 nan 8.290 nan 0.000 0.440 44 T N 4.111 118.731 114.554 0.110 0.000 2.767 44 T HA 0.558 4.905 4.350 -0.005 0.000 0.284 44 T C 0.077 174.828 174.700 0.086 0.000 0.973 44 T CA -0.450 61.703 62.100 0.089 0.000 0.996 44 T CB 0.706 69.613 68.868 0.065 0.000 0.927 44 T HN 0.450 nan 8.240 nan 0.000 0.456 45 I N 3.502 124.104 120.570 0.052 0.000 2.496 45 I HA 0.225 4.392 4.170 -0.005 0.000 0.285 45 I C 0.523 176.592 176.117 -0.080 0.000 1.080 45 I CA 0.020 61.283 61.300 -0.060 0.000 1.404 45 I CB 0.582 38.482 38.000 -0.167 0.000 1.403 45 I HN 0.575 nan 8.210 nan 0.000 0.539 46 E N 5.824 125.953 120.200 -0.117 0.000 2.241 46 E HA 0.339 4.686 4.350 -0.005 0.000 0.263 46 E C -1.299 175.234 176.600 -0.112 0.000 0.882 46 E CA -0.681 55.673 56.400 -0.076 0.000 0.769 46 E CB 1.910 31.592 29.700 -0.031 0.000 1.185 46 E HN 0.491 nan 8.360 nan 0.000 0.415 47 E N 3.456 123.611 120.200 -0.075 0.000 2.174 47 E HA 0.315 4.662 4.350 -0.005 0.000 0.282 47 E C -0.553 176.041 176.600 -0.010 0.000 0.992 47 E CA -0.443 55.922 56.400 -0.058 0.000 0.803 47 E CB 1.081 30.773 29.700 -0.014 0.000 1.090 47 E HN 0.369 nan 8.360 nan 0.000 0.396 48 K N 1.369 121.764 120.400 -0.009 0.000 2.579 48 K HA 0.411 4.729 4.320 -0.005 0.000 0.284 48 K C -1.077 175.489 176.600 -0.057 0.000 0.990 48 K CA -1.099 55.184 56.287 -0.006 0.000 0.880 48 K CB 1.366 33.850 32.500 -0.027 0.000 1.488 48 K HN 0.062 nan 8.250 nan 0.000 0.425 49 K N 1.010 121.343 120.400 -0.111 0.000 2.249 49 K HA 0.357 4.674 4.320 -0.005 0.000 0.280 49 K C -1.042 175.452 176.600 -0.177 0.000 1.033 49 K CA -0.648 55.495 56.287 -0.241 0.000 0.946 49 K CB 0.684 33.023 32.500 -0.267 0.000 1.005 49 K HN 0.392 nan 8.250 nan 0.000 0.469 50 L N 2.945 124.040 121.223 -0.214 0.000 2.410 50 L HA 0.274 4.611 4.340 -0.005 0.000 0.270 50 L C -1.167 175.568 176.870 -0.225 0.000 0.983 50 L CA -0.712 54.014 54.840 -0.190 0.000 0.822 50 L CB 2.189 44.130 42.059 -0.198 0.000 1.285 50 L HN 0.283 nan 8.230 nan 0.000 0.409 51 V N 5.763 125.571 119.914 -0.176 0.000 2.385 51 V HA 0.201 4.318 4.120 -0.005 0.000 0.269 51 V C 1.164 177.141 176.094 -0.195 0.000 1.043 51 V CA -0.054 62.140 62.300 -0.178 0.000 0.906 51 V CB 1.174 32.926 31.823 -0.118 0.000 0.995 51 V HN 0.766 nan 8.190 nan 0.000 0.467 52 I N 0.841 121.247 120.570 -0.274 0.000 3.860 52 I HA 0.360 4.527 4.170 -0.005 0.000 0.319 52 I C 0.233 176.246 176.117 -0.172 0.000 1.279 52 I CA 0.076 61.209 61.300 -0.279 0.000 1.220 52 I CB 0.323 38.006 38.000 -0.527 0.000 1.027 52 I HN 0.662 nan 8.210 nan 0.000 0.428 53 D N -0.283 120.042 120.400 -0.125 0.000 2.677 53 D HA 0.256 4.893 4.640 -0.005 0.000 0.298 53 D C 0.433 176.722 176.300 -0.019 0.000 1.250 53 D CA -0.820 53.160 54.000 -0.033 0.000 0.888 53 D CB 0.939 41.772 40.800 0.055 0.000 1.397 53 D HN -0.267 nan 8.370 nan 0.000 0.461 54 R N -0.282 120.221 120.500 0.005 0.000 2.193 54 R HA 0.039 4.376 4.340 -0.005 0.000 0.229 54 R C 0.929 177.238 176.300 0.015 0.000 1.110 54 R CA 1.158 57.263 56.100 0.008 0.000 0.988 54 R CB -0.212 30.097 30.300 0.015 0.000 0.871 54 R HN 0.538 nan 8.270 nan 0.000 0.458 55 E N -0.432 119.787 120.200 0.033 0.000 2.403 55 E HA 0.123 4.470 4.350 -0.005 0.000 0.188 55 E C 0.476 177.095 176.600 0.031 0.000 1.056 55 E CA 0.317 56.745 56.400 0.046 0.000 0.892 55 E CB 0.420 30.175 29.700 0.092 0.000 1.049 55 E HN 0.452 nan 8.360 nan 0.000 0.465 56 G N 2.084 110.883 108.800 -0.003 0.000 2.168 56 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.257 56 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.257 56 G C 0.434 175.309 174.900 -0.043 0.000 0.997 56 G CA 0.636 45.721 45.100 -0.026 0.000 0.708 56 G HN 0.269 nan 8.290 nan 0.000 0.520 57 T N 0.587 115.110 114.554 -0.051 0.000 2.867 57 T HA 0.382 4.729 4.350 -0.005 0.000 0.297 57 T C 0.270 174.852 174.700 -0.197 0.000 0.989 57 T CA 0.841 62.877 62.100 -0.106 0.000 1.159 57 T CB 1.394 70.123 68.868 -0.231 0.000 0.928 57 T HN 0.509 nan 8.240 nan 0.000 0.538 58 E N 2.781 122.880 120.200 -0.167 0.000 2.212 58 E HA 0.650 4.997 4.350 -0.005 0.000 0.268 58 E C -0.541 175.928 176.600 -0.218 0.000 0.902 58 E CA -0.879 55.399 56.400 -0.203 0.000 0.779 58 E CB 1.034 30.642 29.700 -0.154 0.000 1.172 58 E HN 0.696 nan 8.360 nan 0.000 0.409 59 I N -0.445 119.953 120.570 -0.288 0.000 3.145 59 I HA 0.480 4.647 4.170 -0.005 0.000 0.313 59 I C -1.116 174.836 176.117 -0.275 0.000 1.122 59 I CA -1.104 60.053 61.300 -0.237 0.000 0.987 59 I CB 2.089 39.880 38.000 -0.349 0.000 1.236 59 I HN 0.500 nan 8.210 nan 0.000 0.453 60 H N 2.583 121.617 119.070 -0.061 0.000 2.787 60 H HA 0.649 5.202 4.556 -0.005 0.000 0.275 60 H C 0.094 175.346 175.328 -0.126 0.000 1.183 60 H CA -0.064 55.944 56.048 -0.066 0.000 1.290 60 H CB 0.982 30.735 29.762 -0.016 0.000 1.438 60 H HN 0.784 nan 8.280 nan 0.000 0.487 61 A N 3.789 126.564 122.820 -0.075 0.000 2.371 61 A HA 0.430 4.747 4.320 -0.005 0.000 0.257 61 A C -0.026 177.487 177.584 -0.120 0.000 1.089 61 A CA -0.465 51.517 52.037 -0.092 0.000 0.794 61 A CB 0.314 19.262 19.000 -0.086 0.000 1.029 61 A HN 0.716 nan 8.150 nan 0.000 0.488 62 M N 2.682 122.173 119.600 -0.182 0.000 2.043 62 M HA 0.325 4.802 4.480 -0.005 0.000 0.322 62 M C 0.007 176.122 176.300 -0.309 0.000 0.962 62 M CA -0.187 54.944 55.300 -0.282 0.000 0.927 62 M CB 1.801 34.175 32.600 -0.376 0.000 1.466 62 M HN 0.865 nan 8.290 nan 0.000 0.412 63 T N -0.578 113.799 114.554 -0.295 0.000 2.942 63 T HA 0.721 5.068 4.350 -0.005 0.000 0.289 63 T C -0.793 173.729 174.700 -0.298 0.000 1.044 63 T CA -0.651 61.303 62.100 -0.244 0.000 1.023 63 T CB 1.367 70.187 68.868 -0.080 0.000 1.123 63 T HN 0.255 nan 8.240 nan 0.000 0.512 64 F N 2.020 121.972 119.950 0.003 0.000 2.388 64 F HA 0.483 5.007 4.527 -0.005 0.000 0.358 64 F C 0.946 176.775 175.800 0.049 0.000 1.122 64 F CA -0.868 57.149 58.000 0.028 0.000 1.056 64 F CB 0.554 39.624 39.000 0.117 0.000 1.155 64 F HN 0.753 nan 8.300 nan 0.000 0.461 65 N N 2.112 120.937 118.700 0.209 0.000 2.782 65 N HA -0.191 4.546 4.740 -0.005 0.000 0.251 65 N C 1.058 176.629 175.510 0.102 0.000 1.101 65 N CA 1.330 54.467 53.050 0.145 0.000 0.764 65 N CB -1.169 37.414 38.487 0.161 0.000 1.122 65 N HN 1.082 nan 8.380 nan 0.000 0.561 66 G N -2.171 106.669 108.800 0.066 0.000 2.162 66 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.260 66 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.260 66 G C 0.026 174.949 174.900 0.038 0.000 0.976 66 G CA 1.165 46.287 45.100 0.036 0.000 0.655 66 G HN 1.508 nan 8.290 nan 0.000 0.533 67 S N -1.728 114.010 115.700 0.063 0.000 2.599 67 S HA 0.812 5.279 4.470 -0.005 0.000 0.287 67 S C -0.818 173.816 174.600 0.056 0.000 1.105 67 S CA -0.534 57.698 58.200 0.054 0.000 0.899 67 S CB 3.128 66.372 63.200 0.073 0.000 1.100 67 S HN 1.026 nan 8.310 nan 0.000 0.482 68 V N 3.179 123.112 119.914 0.031 0.000 2.376 68 V HA 0.521 4.638 4.120 -0.005 0.000 0.287 68 V C -2.192 173.890 176.094 -0.021 0.000 1.015 68 V CA -1.628 60.689 62.300 0.028 0.000 0.834 68 V CB 1.335 33.198 31.823 0.067 0.000 1.001 68 V HN 0.854 nan 8.190 nan 0.000 0.428 69 P HA 0.313 nan 4.420 nan 0.000 0.293 69 P C 0.324 177.697 177.300 0.122 0.000 1.304 69 P CA -0.085 63.021 63.100 0.010 0.000 0.767 69 P CB 0.959 32.622 31.700 -0.062 0.000 1.247 70 G N -0.114 108.811 108.800 0.207 0.000 2.634 70 G HA2 0.359 4.317 3.960 -0.005 0.000 0.255 70 G HA3 0.359 4.317 3.960 -0.005 0.000 0.255 70 G C -2.292 172.800 174.900 0.321 0.000 1.205 70 G CA -1.139 44.158 45.100 0.327 0.000 0.884 70 G HN 0.425 nan 8.290 nan 0.000 0.549 71 P HA 0.127 nan 4.420 nan 0.000 0.272 71 P C -0.460 176.960 177.300 0.199 0.000 1.223 71 P CA -0.492 62.767 63.100 0.265 0.000 0.784 71 P CB 1.272 33.101 31.700 0.216 0.000 0.923 72 L N 3.006 124.283 121.223 0.089 0.000 2.331 72 L HA 0.312 4.649 4.340 -0.005 0.000 0.278 72 L C 0.042 176.905 176.870 -0.011 0.000 1.106 72 L CA 0.089 54.833 54.840 -0.160 0.000 0.824 72 L CB 0.036 41.860 42.059 -0.390 0.000 1.142 72 L HN 0.302 nan 8.230 nan 0.000 0.443 73 M N 4.991 124.556 119.600 -0.058 0.000 2.404 73 M HA 0.562 5.039 4.480 -0.005 0.000 0.338 73 M C -1.018 175.284 176.300 0.004 0.000 1.150 73 M CA -0.668 54.566 55.300 -0.110 0.000 1.016 73 M CB 1.950 34.191 32.600 -0.598 0.000 1.672 73 M HN 0.305 nan 8.290 nan 0.000 0.448 74 V N 3.525 123.571 119.914 0.220 0.000 2.588 74 V HA 0.817 4.934 4.120 -0.005 0.000 0.304 74 V C -0.447 175.743 176.094 0.160 0.000 1.042 74 V CA -0.719 61.574 62.300 -0.013 0.000 0.877 74 V CB 1.805 33.349 31.823 -0.464 0.000 0.996 74 V HN 0.782 nan 8.190 nan 0.000 0.425 75 V N 0.899 120.827 119.914 0.023 0.000 3.181 75 V HA 0.688 4.805 4.120 -0.005 0.000 0.307 75 V C -1.063 174.963 176.094 -0.114 0.000 1.310 75 V CA -0.809 61.525 62.300 0.056 0.000 1.067 75 V CB 2.483 34.362 31.823 0.094 0.000 1.081 75 V HN 0.825 nan 8.190 nan 0.000 0.453 76 H N -0.047 119.049 119.070 0.043 0.000 2.616 76 H HA 0.473 5.026 4.556 -0.005 0.000 0.353 76 H C -0.410 174.922 175.328 0.007 0.000 1.170 76 H CA -0.328 55.740 56.048 0.034 0.000 1.212 76 H CB 2.119 31.898 29.762 0.029 0.000 1.653 76 H HN 0.943 nan 8.280 nan 0.000 0.537 77 E N 0.979 121.260 120.200 0.135 0.000 2.608 77 E HA -0.175 4.172 4.350 -0.005 0.000 0.259 77 E C -0.264 176.346 176.600 0.017 0.000 0.951 77 E CA 0.568 57.006 56.400 0.063 0.000 0.945 77 E CB 0.036 29.780 29.700 0.074 0.000 0.916 77 E HN 0.741 nan 8.360 nan 0.000 0.477 78 N N 1.820 120.483 118.700 -0.061 0.000 2.878 78 N HA -0.180 4.557 4.740 -0.005 0.000 0.247 78 N C -1.104 174.289 175.510 -0.195 0.000 1.021 78 N CA 0.840 53.804 53.050 -0.142 0.000 0.873 78 N CB -0.469 37.972 38.487 -0.077 0.000 1.128 78 N HN 0.509 nan 8.380 nan 0.000 0.571 79 D N -0.517 119.802 120.400 -0.135 0.000 2.383 79 D HA 0.249 4.886 4.640 -0.005 0.000 0.248 79 D C -0.098 176.038 176.300 -0.272 0.000 1.170 79 D CA 0.308 54.255 54.000 -0.088 0.000 0.977 79 D CB 0.385 41.183 40.800 -0.004 0.000 1.120 79 D HN 0.050 nan 8.370 nan 0.000 0.481 80 Y N -0.428 119.777 120.300 -0.158 0.000 2.341 80 Y HA 0.367 4.914 4.550 -0.005 0.000 0.337 80 Y C 0.087 175.791 175.900 -0.327 0.000 1.014 80 Y CA -0.813 57.140 58.100 -0.244 0.000 1.111 80 Y CB 1.468 39.825 38.460 -0.173 0.000 1.194 80 Y HN -0.082 nan 8.280 nan 0.000 0.462 81 V N 3.587 123.217 119.914 -0.473 0.000 2.370 81 V HA 0.263 4.380 4.120 -0.005 0.000 0.279 81 V C -0.316 175.567 176.094 -0.352 0.000 1.029 81 V CA -0.837 61.166 62.300 -0.494 0.000 0.870 81 V CB 1.257 32.487 31.823 -0.987 0.000 0.984 81 V HN 0.730 nan 8.190 nan 0.000 0.451 82 E N 4.276 124.393 120.200 -0.139 0.000 2.145 82 E HA 0.516 4.863 4.350 -0.005 0.000 0.262 82 E C -1.380 175.227 176.600 0.013 0.000 0.883 82 E CA -0.710 55.650 56.400 -0.067 0.000 0.748 82 E CB 1.579 31.238 29.700 -0.068 0.000 1.140 82 E HN 0.598 nan 8.360 nan 0.000 0.417 83 L N 4.467 125.719 121.223 0.049 0.000 2.307 83 L HA 0.468 4.805 4.340 -0.005 0.000 0.284 83 L C -0.790 176.130 176.870 0.084 0.000 1.023 83 L CA -0.438 54.465 54.840 0.106 0.000 0.810 83 L CB 1.316 43.459 42.059 0.140 0.000 1.231 83 L HN 0.458 nan 8.230 nan 0.000 0.423 84 R N 4.831 125.378 120.500 0.079 0.000 2.204 84 R HA 0.478 4.815 4.340 -0.005 0.000 0.341 84 R C -1.518 174.825 176.300 0.072 0.000 1.035 84 R CA -0.705 55.433 56.100 0.064 0.000 0.887 84 R CB 0.708 31.037 30.300 0.048 0.000 1.114 84 R HN 0.681 nan 8.270 nan 0.000 0.473 85 L N 7.034 128.303 121.223 0.077 0.000 2.265 85 L HA 0.464 4.801 4.340 -0.005 0.000 0.289 85 L C -0.982 175.941 176.870 0.089 0.000 1.033 85 L CA -0.245 54.649 54.840 0.090 0.000 0.814 85 L CB 1.202 43.322 42.059 0.103 0.000 1.203 85 L HN 0.594 nan 8.230 nan 0.000 0.423 86 I N 4.642 125.265 120.570 0.088 0.000 2.404 86 I HA 0.380 4.547 4.170 -0.005 0.000 0.293 86 I C -0.306 175.859 176.117 0.080 0.000 0.992 86 I CA -0.588 60.758 61.300 0.076 0.000 1.149 86 I CB 1.634 39.672 38.000 0.062 0.000 1.315 86 I HN 0.537 nan 8.210 nan 0.000 0.446 87 N N 8.112 126.859 118.700 0.078 0.000 2.626 87 N HA 0.377 5.115 4.740 -0.005 0.000 0.249 87 N C -2.705 172.845 175.510 0.066 0.000 1.021 87 N CA -2.105 50.995 53.050 0.084 0.000 0.886 87 N CB 1.474 40.036 38.487 0.125 0.000 1.149 87 N HN 0.205 nan 8.380 nan 0.000 0.517 88 P HA 0.106 nan 4.420 nan 0.000 0.272 88 P C 0.223 177.549 177.300 0.043 0.000 1.230 88 P CA -0.040 63.086 63.100 0.043 0.000 0.788 88 P CB 1.111 32.832 31.700 0.035 0.000 0.949 89 D N 0.450 120.872 120.400 0.036 0.000 2.309 89 D HA -0.136 4.501 4.640 -0.005 0.000 0.212 89 D C 1.113 177.431 176.300 0.031 0.000 0.968 89 D CA 1.477 55.497 54.000 0.032 0.000 0.882 89 D CB -1.032 39.784 40.800 0.027 0.000 0.918 89 D HN 0.430 nan 8.370 nan 0.000 0.503 90 T N -2.083 112.489 114.554 0.030 0.000 2.995 90 T HA -0.075 4.272 4.350 -0.005 0.000 0.269 90 T C 1.101 175.819 174.700 0.031 0.000 1.091 90 T CA 0.022 62.139 62.100 0.028 0.000 1.128 90 T CB -0.144 68.739 68.868 0.025 0.000 0.891 90 T HN -0.037 nan 8.240 nan 0.000 0.492 91 N N 1.931 120.654 118.700 0.039 0.000 2.381 91 N HA 0.234 4.971 4.740 -0.005 0.000 0.254 91 N C 1.384 176.920 175.510 0.044 0.000 1.264 91 N CA 0.718 53.799 53.050 0.051 0.000 0.942 91 N CB 1.367 39.905 38.487 0.086 0.000 1.190 91 N HN 0.516 nan 8.380 nan 0.000 0.495 92 T N -3.009 111.567 114.554 0.038 0.000 2.959 92 T HA 0.338 4.685 4.350 -0.005 0.000 0.254 92 T C 0.692 175.385 174.700 -0.012 0.000 1.003 92 T CA -0.002 62.105 62.100 0.011 0.000 0.950 92 T CB 0.078 68.944 68.868 -0.003 0.000 1.090 92 T HN 0.214 nan 8.240 nan 0.000 0.503 93 L N 1.305 122.506 121.223 -0.036 0.000 2.313 93 L HA 0.670 5.007 4.340 -0.005 0.000 0.268 93 L C -0.479 176.233 176.870 -0.264 0.000 1.010 93 L CA -1.590 53.150 54.840 -0.167 0.000 0.814 93 L CB 2.122 43.998 42.059 -0.305 0.000 1.304 93 L HN 0.143 nan 8.230 nan 0.000 0.441 94 L N 0.865 121.934 121.223 -0.256 0.000 2.326 94 L HA 0.436 4.773 4.340 -0.005 0.000 0.278 94 L C -0.687 175.985 176.870 -0.329 0.000 1.092 94 L CA 0.064 54.798 54.840 -0.176 0.000 0.810 94 L CB 0.374 42.379 42.059 -0.090 0.000 1.153 94 L HN 0.514 nan 8.230 nan 0.000 0.439 95 H N 3.102 122.205 119.070 0.056 0.000 2.931 95 H HA 0.608 5.161 4.556 -0.005 0.000 0.331 95 H C -0.984 174.377 175.328 0.056 0.000 1.273 95 H CA -0.821 55.262 56.048 0.058 0.000 1.171 95 H CB 2.037 31.846 29.762 0.078 0.000 1.898 95 H HN 0.801 nan 8.280 nan 0.000 0.562 96 N N 0.165 119.006 118.700 0.235 0.000 3.378 96 N HA 0.315 5.052 4.740 -0.005 0.000 0.294 96 N C -1.619 174.012 175.510 0.202 0.000 1.544 96 N CA -0.635 52.515 53.050 0.166 0.000 0.872 96 N CB 1.819 40.355 38.487 0.082 0.000 1.670 96 N HN 0.634 nan 8.380 nan 0.000 0.551 97 I N -0.466 120.157 120.570 0.088 0.000 2.656 97 I HA 0.369 4.536 4.170 -0.005 0.000 0.292 97 I C -1.864 174.171 176.117 -0.137 0.000 1.144 97 I CA -0.469 60.800 61.300 -0.051 0.000 1.038 97 I CB 1.923 39.761 38.000 -0.270 0.000 1.244 97 I HN 0.630 nan 8.210 nan 0.000 0.420 98 D N 7.021 127.255 120.400 -0.276 0.000 2.481 98 D HA 0.367 5.004 4.640 -0.005 0.000 0.246 98 D C -1.655 174.441 176.300 -0.340 0.000 1.109 98 D CA -0.053 53.795 54.000 -0.254 0.000 0.845 98 D CB 0.999 41.613 40.800 -0.309 0.000 1.160 98 D HN 0.176 nan 8.370 nan 0.000 0.534 99 F N 2.256 122.081 119.950 -0.207 0.000 2.420 99 F HA 0.302 4.826 4.527 -0.005 0.000 0.342 99 F C 1.820 177.573 175.800 -0.079 0.000 1.113 99 F CA -0.591 57.299 58.000 -0.183 0.000 1.059 99 F CB 1.554 40.271 39.000 -0.471 0.000 1.128 99 F HN 0.501 nan 8.300 nan 0.000 0.475 100 H N 1.724 120.831 119.070 0.062 0.000 2.555 100 H HA 0.024 4.577 4.556 -0.005 0.000 0.269 100 H C 1.614 176.896 175.328 -0.076 0.000 0.988 100 H CA 0.525 56.627 56.048 0.090 0.000 1.178 100 H CB 0.530 30.454 29.762 0.270 0.000 1.373 100 H HN 0.751 nan 8.280 nan 0.000 0.588 101 A N 1.014 123.680 122.820 -0.258 0.000 2.081 101 A HA 0.314 4.631 4.320 -0.005 0.000 0.214 101 A C 1.412 178.664 177.584 -0.552 0.000 1.158 101 A CA 0.364 51.843 52.037 -0.929 0.000 0.724 101 A CB 0.077 18.595 19.000 -0.803 0.000 0.826 101 A HN 0.280 nan 8.150 nan 0.000 0.463 102 A N -0.390 122.061 122.820 -0.614 0.000 2.304 102 A HA 0.566 4.883 4.320 -0.005 0.000 0.271 102 A C 0.044 177.449 177.584 -0.299 0.000 1.091 102 A CA -0.004 51.629 52.037 -0.675 0.000 0.812 102 A CB 0.159 18.427 19.000 -1.220 0.000 1.056 102 A HN 0.173 nan 8.150 nan 0.000 0.489 103 T N 0.966 115.412 114.554 -0.182 0.000 2.772 103 T HA 0.655 5.002 4.350 -0.005 0.000 0.288 103 T C 0.209 174.867 174.700 -0.069 0.000 0.994 103 T CA 0.682 62.724 62.100 -0.097 0.000 0.951 103 T CB 0.784 69.621 68.868 -0.053 0.000 0.933 103 T HN 2.152 nan 8.240 nan 0.000 0.447 104 G N 2.100 110.864 108.800 -0.061 0.000 2.619 104 G HA2 0.387 4.344 3.960 -0.005 0.000 0.686 104 G HA3 0.387 4.344 3.960 -0.005 0.000 0.686 104 G C 0.191 175.068 174.900 -0.039 0.000 1.256 104 G CA -0.348 44.730 45.100 -0.037 0.000 0.826 104 G HN 1.777 nan 8.290 nan 0.000 0.619 105 A N -0.523 122.285 122.820 -0.020 0.000 2.640 105 A HA 0.173 4.490 4.320 -0.005 0.000 0.300 105 A C 1.515 179.088 177.584 -0.018 0.000 1.499 105 A CA 1.355 53.384 52.037 -0.013 0.000 0.759 105 A CB -1.403 17.595 19.000 -0.003 0.000 1.048 105 A HN 2.662 nan 8.150 nan 0.000 0.450 106 L N -3.327 117.883 121.223 -0.022 0.000 3.678 106 L HA -0.212 4.125 4.340 -0.005 0.000 0.425 106 L C 1.786 178.632 176.870 -0.038 0.000 1.240 106 L CA 2.168 56.995 54.840 -0.022 0.000 0.876 106 L CB -2.334 39.722 42.059 -0.005 0.000 1.766 106 L HN 2.400 nan 8.230 nan 0.000 0.917 107 G N -1.833 106.929 108.800 -0.063 0.000 2.168 107 G HA2 0.069 4.026 3.960 -0.005 0.000 0.263 107 G HA3 0.069 4.026 3.960 -0.005 0.000 0.263 107 G C 1.591 176.445 174.900 -0.077 0.000 0.977 107 G CA 1.017 46.061 45.100 -0.093 0.000 0.659 107 G HN 2.033 nan 8.290 nan 0.000 0.533 108 G N -1.826 106.949 108.800 -0.042 0.000 2.253 108 G HA2 0.119 4.077 3.960 -0.005 0.000 0.209 108 G HA3 0.119 4.077 3.960 -0.005 0.000 0.209 108 G C 1.982 176.896 174.900 0.023 0.000 0.997 108 G CA 1.044 46.149 45.100 0.009 0.000 0.640 108 G HN 1.840 nan 8.290 nan 0.000 0.496 109 G N 1.064 109.864 108.800 -0.001 0.000 2.450 109 G HA2 0.170 4.127 3.960 -0.005 0.000 0.220 109 G HA3 0.170 4.127 3.960 -0.005 0.000 0.220 109 G C 1.880 176.790 174.900 0.016 0.000 1.130 109 G CA 2.560 47.663 45.100 0.006 0.000 0.760 109 G HN 1.625 nan 8.290 nan 0.000 0.557 110 A N -0.409 122.418 122.820 0.012 0.000 2.119 110 A HA 0.312 4.629 4.320 -0.005 0.000 0.217 110 A C 1.962 179.558 177.584 0.020 0.000 1.153 110 A CA 0.849 52.894 52.037 0.013 0.000 0.692 110 A CB -0.042 18.963 19.000 0.008 0.000 0.799 110 A HN 0.292 nan 8.150 nan 0.000 0.458 111 L N -0.668 120.572 121.223 0.028 0.000 2.664 111 L HA 0.121 4.458 4.340 -0.005 0.000 0.233 111 L C 1.459 178.357 176.870 0.047 0.000 1.113 111 L CA 1.653 56.514 54.840 0.036 0.000 0.896 111 L CB 0.121 42.204 42.059 0.039 0.000 1.163 111 L HN 0.460 nan 8.230 nan 0.000 0.497 112 T N -4.365 110.221 114.554 0.053 0.000 3.296 112 T HA 0.258 4.605 4.350 -0.005 0.000 0.285 112 T C 0.474 175.217 174.700 0.071 0.000 1.014 112 T CA -0.394 61.747 62.100 0.068 0.000 0.920 112 T CB -0.226 68.694 68.868 0.087 0.000 1.143 112 T HN 0.092 nan 8.240 nan 0.000 0.522 113 Q N 2.165 121.997 119.800 0.053 0.000 2.286 113 Q HA 0.443 4.780 4.340 -0.005 0.000 0.265 113 Q C -0.257 175.776 176.000 0.054 0.000 1.080 113 Q CA -0.473 55.358 55.803 0.047 0.000 0.906 113 Q CB 0.999 29.751 28.738 0.024 0.000 1.227 113 Q HN 0.569 nan 8.270 nan 0.000 0.409 114 V N 0.463 120.422 119.914 0.075 0.000 2.487 114 V HA 0.509 4.626 4.120 -0.005 0.000 0.298 114 V C -0.312 175.828 176.094 0.076 0.000 1.028 114 V CA -1.175 61.171 62.300 0.077 0.000 0.860 114 V CB 1.703 33.584 31.823 0.097 0.000 0.991 114 V HN 0.580 nan 8.190 nan 0.000 0.427 115 N N 3.574 122.306 118.700 0.052 0.000 2.434 115 N HA 0.501 5.239 4.740 -0.005 0.000 0.266 115 N C -2.736 172.808 175.510 0.058 0.000 1.223 115 N CA -1.572 51.502 53.050 0.041 0.000 0.972 115 N CB 1.167 39.668 38.487 0.024 0.000 1.207 115 N HN 0.450 nan 8.380 nan 0.000 0.525 116 P HA 0.080 nan 4.420 nan 0.000 0.264 116 P C 0.525 177.852 177.300 0.044 0.000 1.193 116 P CA 0.780 63.913 63.100 0.056 0.000 0.763 116 P CB 0.294 32.019 31.700 0.043 0.000 0.810 117 G N 1.588 110.415 108.800 0.046 0.000 2.157 117 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.239 117 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.239 117 G C -0.073 174.850 174.900 0.038 0.000 0.982 117 G CA -0.288 44.834 45.100 0.037 0.000 0.650 117 G HN 0.540 nan 8.290 nan 0.000 0.527 118 E N 0.085 120.313 120.200 0.046 0.000 2.281 118 E HA 0.635 4.982 4.350 -0.005 0.000 0.262 118 E C 0.008 176.641 176.600 0.054 0.000 0.933 118 E CA -0.571 55.857 56.400 0.046 0.000 0.809 118 E CB 1.535 31.262 29.700 0.045 0.000 1.242 118 E HN 0.604 nan 8.360 nan 0.000 0.418 119 E N -0.086 120.144 120.200 0.050 0.000 2.446 119 E HA 0.691 5.039 4.350 -0.005 0.000 0.276 119 E C -1.163 175.469 176.600 0.052 0.000 0.969 119 E CA -0.819 55.614 56.400 0.055 0.000 0.800 119 E CB 2.504 32.233 29.700 0.048 0.000 1.341 119 E HN 0.329 nan 8.360 nan 0.000 0.460 120 T N -0.390 114.198 114.554 0.057 0.000 2.830 120 T HA 0.446 4.793 4.350 -0.005 0.000 0.322 120 T C -1.671 173.063 174.700 0.056 0.000 1.501 120 T CA -0.447 61.685 62.100 0.054 0.000 1.036 120 T CB 2.035 70.939 68.868 0.060 0.000 1.379 120 T HN 0.500 nan 8.240 nan 0.000 0.493 121 T N 3.136 117.720 114.554 0.049 0.000 2.840 121 T HA 0.660 5.008 4.350 -0.005 0.000 0.287 121 T C -1.207 173.526 174.700 0.056 0.000 0.991 121 T CA -0.496 61.633 62.100 0.049 0.000 0.964 121 T CB 1.181 70.066 68.868 0.028 0.000 0.954 121 T HN 0.560 nan 8.240 nan 0.000 0.438 122 L N 3.017 124.286 121.223 0.076 0.000 2.342 122 L HA 0.829 5.166 4.340 -0.005 0.000 0.271 122 L C -0.439 176.484 176.870 0.088 0.000 1.008 122 L CA -0.644 54.255 54.840 0.098 0.000 0.818 122 L CB 1.634 43.782 42.059 0.148 0.000 1.296 122 L HN 0.612 nan 8.230 nan 0.000 0.427 123 R N 3.748 124.305 120.500 0.096 0.000 2.686 123 R HA 0.748 5.085 4.340 -0.005 0.000 0.283 123 R C -1.886 174.512 176.300 0.163 0.000 0.978 123 R CA -0.549 55.586 56.100 0.059 0.000 0.897 123 R CB 1.480 31.799 30.300 0.031 0.000 1.192 123 R HN 0.683 nan 8.270 nan 0.000 0.457 124 F N 0.134 120.062 119.950 -0.035 0.000 2.654 124 F HA 0.479 5.004 4.527 -0.004 0.000 0.308 124 F C -1.615 174.111 175.800 -0.123 0.000 1.108 124 F CA -1.191 56.765 58.000 -0.074 0.000 0.957 124 F CB 1.383 40.285 39.000 -0.163 0.000 1.309 124 F HN 0.303 nan 8.300 nan 0.000 0.446 125 K N 2.166 122.544 120.400 -0.037 0.000 2.227 125 K HA 0.718 5.035 4.320 -0.005 0.000 0.280 125 K C -0.418 176.085 176.600 -0.161 0.000 1.041 125 K CA -0.628 55.435 56.287 -0.374 0.000 0.905 125 K CB 1.376 33.617 32.500 -0.433 0.000 1.068 125 K HN 0.932 nan 8.250 nan 0.000 0.470 126 A N 3.812 126.471 122.820 -0.269 0.000 2.915 126 A HA 0.066 4.383 4.320 -0.005 0.000 0.292 126 A C 0.990 178.506 177.584 -0.113 0.000 1.632 126 A CA -0.269 51.692 52.037 -0.126 0.000 1.337 126 A CB -0.641 18.271 19.000 -0.148 0.000 1.111 126 A HN 0.910 nan 8.150 nan 0.000 0.569 127 T N -1.098 113.404 114.554 -0.087 0.000 3.088 127 T HA 0.130 4.477 4.350 -0.005 0.000 0.259 127 T C 0.601 175.296 174.700 -0.007 0.000 1.122 127 T CA 0.734 62.798 62.100 -0.059 0.000 1.095 127 T CB -0.142 68.696 68.868 -0.050 0.000 0.930 127 T HN 0.516 nan 8.240 nan 0.000 0.508 128 K N 2.460 122.866 120.400 0.011 0.000 2.345 128 K HA 0.459 4.776 4.320 -0.005 0.000 0.255 128 K C -3.010 173.724 176.600 0.224 0.000 0.934 128 K CA -2.442 53.919 56.287 0.123 0.000 0.801 128 K CB 2.319 34.940 32.500 0.202 0.000 1.137 128 K HN 0.068 nan 8.250 nan 0.000 0.424 129 P HA 0.321 nan 4.420 nan 0.000 0.282 129 P C -0.215 177.117 177.300 0.055 0.000 1.249 129 P CA -0.031 63.187 63.100 0.196 0.000 0.806 129 P CB 1.468 33.276 31.700 0.180 0.000 0.984 130 G N 0.367 109.073 108.800 -0.156 0.000 2.359 130 G HA2 0.262 4.219 3.960 -0.005 0.000 0.314 130 G HA3 0.262 4.219 3.960 -0.005 0.000 0.314 130 G C -1.153 173.360 174.900 -0.645 0.000 1.364 130 G CA -0.441 44.046 45.100 -1.022 0.000 0.978 130 G HN 0.473 nan 8.290 nan 0.000 0.615 131 V N -1.701 117.729 119.914 -0.807 0.000 2.439 131 V HA 0.897 5.014 4.120 -0.005 0.000 0.282 131 V C -0.324 175.537 176.094 -0.390 0.000 1.039 131 V CA -0.907 61.208 62.300 -0.309 0.000 0.913 131 V CB 0.725 32.434 31.823 -0.189 0.000 0.983 131 V HN 0.736 nan 8.190 nan 0.000 0.460 132 F N 1.955 121.876 119.950 -0.048 0.000 2.593 132 F HA 0.739 5.263 4.527 -0.005 0.000 0.320 132 F C 0.137 175.925 175.800 -0.020 0.000 1.060 132 F CA -1.098 56.911 58.000 0.016 0.000 0.940 132 F CB 2.114 41.172 39.000 0.096 0.000 1.268 132 F HN 0.351 nan 8.300 nan 0.000 0.475 133 V N 1.924 121.897 119.914 0.099 0.000 2.567 133 V HA 0.336 4.453 4.120 -0.005 0.000 0.289 133 V C -1.042 174.942 176.094 -0.183 0.000 1.049 133 V CA -0.593 61.615 62.300 -0.153 0.000 0.969 133 V CB 1.204 32.846 31.823 -0.302 0.000 0.995 133 V HN 0.627 nan 8.190 nan 0.000 0.471 134 Y N 2.908 123.086 120.300 -0.203 0.000 2.462 134 Y HA 0.886 5.434 4.550 -0.005 0.000 0.346 134 Y C -0.656 175.122 175.900 -0.204 0.000 0.976 134 Y CA -1.543 56.317 58.100 -0.399 0.000 1.044 134 Y CB 1.301 39.316 38.460 -0.742 0.000 1.230 134 Y HN 0.872 nan 8.280 nan 0.000 0.455 135 H N 0.574 119.670 119.070 0.043 0.000 3.064 135 H HA 0.492 5.046 4.556 -0.005 0.000 0.352 135 H C -1.410 174.063 175.328 0.242 0.000 1.260 135 H CA -1.550 54.615 56.048 0.195 0.000 1.160 135 H CB 0.735 30.543 29.762 0.075 0.000 1.879 135 H HN 1.139 nan 8.280 nan 0.000 0.544 136 C N 2.258 121.861 119.300 0.506 0.000 2.652 136 C HA 0.770 5.227 4.460 -0.005 0.000 0.412 136 C C 0.696 175.880 174.990 0.323 0.000 1.294 136 C CA 0.647 59.885 59.018 0.366 0.000 2.127 136 C CB -1.221 26.695 27.740 0.293 0.000 2.691 136 C HN 1.039 nan 8.230 nan 0.000 0.615 137 A N 6.654 129.568 122.820 0.157 0.000 3.307 137 A HA 0.554 4.871 4.320 -0.005 0.000 0.289 137 A C -2.950 174.627 177.584 -0.011 0.000 1.138 137 A CA -0.704 51.407 52.037 0.124 0.000 0.860 137 A CB 0.253 19.369 19.000 0.194 0.000 1.318 137 A HN 0.734 nan 8.150 nan 0.000 0.551 138 P HA 0.326 nan 4.420 nan 0.000 0.281 138 P C -0.047 177.197 177.300 -0.095 0.000 1.252 138 P CA -0.098 62.886 63.100 -0.193 0.000 0.778 138 P CB 0.851 32.272 31.700 -0.465 0.000 0.895 139 E N 2.833 123.004 120.200 -0.048 0.000 2.652 139 E HA 0.161 4.508 4.350 -0.005 0.000 0.255 139 E C 1.432 178.026 176.600 -0.011 0.000 0.952 139 E CA 1.885 58.276 56.400 -0.015 0.000 0.947 139 E CB -0.800 28.894 29.700 -0.011 0.000 0.912 139 E HN 0.724 nan 8.360 nan 0.000 0.489 140 G N 3.913 112.723 108.800 0.017 0.000 2.299 140 G HA2 -0.295 3.663 3.960 -0.005 0.000 0.237 140 G HA3 -0.295 3.663 3.960 -0.005 0.000 0.237 140 G C 0.591 175.539 174.900 0.080 0.000 1.027 140 G CA 0.495 45.616 45.100 0.036 0.000 0.619 140 G HN 0.660 nan 8.290 nan 0.000 0.513 141 M N 0.197 119.847 119.600 0.084 0.000 3.002 141 M HA 0.594 5.072 4.480 -0.005 0.000 0.398 141 M C 1.234 177.678 176.300 0.240 0.000 1.366 141 M CA -0.433 55.006 55.300 0.232 0.000 0.824 141 M CB 0.674 33.473 32.600 0.331 0.000 1.414 141 M HN -0.058 nan 8.290 nan 0.000 0.501 142 V N 2.180 122.179 119.914 0.141 0.000 2.219 142 V HA -0.150 3.967 4.120 -0.005 0.000 0.248 142 V C -0.101 176.105 176.094 0.186 0.000 1.053 142 V CA 2.365 64.745 62.300 0.133 0.000 1.009 142 V CB -1.829 30.060 31.823 0.110 0.000 0.636 142 V HN 0.444 nan 8.190 nan 0.000 0.445 143 P HA -0.200 nan 4.420 nan 0.000 0.222 143 P C 1.361 178.821 177.300 0.267 0.000 1.147 143 P CA 1.645 64.837 63.100 0.153 0.000 0.790 143 P CB -0.123 31.628 31.700 0.086 0.000 0.780 144 W N 1.008 122.409 121.300 0.168 0.000 2.443 144 W HA -0.062 4.596 4.660 -0.004 0.000 0.296 144 W C 2.468 179.108 176.519 0.202 0.000 1.202 144 W CA 1.293 58.761 57.345 0.205 0.000 1.312 144 W CB -1.123 28.521 29.460 0.307 0.000 1.120 144 W HN 0.062 nan 8.180 nan 0.000 0.536 145 H N -1.194 117.882 119.070 0.010 0.000 2.363 145 H HA -0.121 4.432 4.556 -0.005 0.000 0.301 145 H C 2.173 177.470 175.328 -0.051 0.000 1.074 145 H CA 1.942 57.913 56.048 -0.127 0.000 1.354 145 H CB -0.397 29.355 29.762 -0.018 0.000 1.397 145 H HN -0.067 nan 8.280 nan 0.000 0.516 146 V N 1.044 121.050 119.914 0.154 0.000 2.295 146 V HA -0.230 3.888 4.120 -0.005 0.000 0.246 146 V C 2.593 178.713 176.094 0.044 0.000 1.049 146 V CA 2.283 64.624 62.300 0.069 0.000 1.024 146 V CB -0.787 31.027 31.823 -0.014 0.000 0.648 146 V HN 0.612 nan 8.190 nan 0.000 0.447 147 T N -3.293 111.320 114.554 0.098 0.000 3.215 147 T HA 0.010 4.357 4.350 -0.005 0.000 0.254 147 T C 1.363 176.189 174.700 0.210 0.000 1.149 147 T CA 0.956 63.146 62.100 0.150 0.000 1.042 147 T CB -0.022 69.026 68.868 0.299 0.000 0.966 147 T HN 0.327 nan 8.240 nan 0.000 0.534 148 S N 0.387 116.150 115.700 0.104 0.000 2.557 148 S HA 0.498 4.965 4.470 -0.005 0.000 0.223 148 S C 1.658 176.334 174.600 0.126 0.000 0.969 148 S CA 0.034 58.292 58.200 0.097 0.000 0.927 148 S CB 0.064 63.135 63.200 -0.215 0.000 0.806 148 S HN 0.908 nan 8.310 nan 0.000 0.489 149 G N 1.646 110.498 108.800 0.087 0.000 2.157 149 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.239 149 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.239 149 G C 0.222 175.113 174.900 -0.016 0.000 0.982 149 G CA 0.037 45.162 45.100 0.042 0.000 0.650 149 G HN 0.478 nan 8.290 nan 0.000 0.527 150 M N 1.746 121.312 119.600 -0.058 0.000 3.436 150 M HA 0.404 4.881 4.480 -0.005 0.000 0.240 150 M C 0.337 176.723 176.300 0.144 0.000 1.469 150 M CA 0.301 55.520 55.300 -0.135 0.000 1.622 150 M CB -0.682 31.752 32.600 -0.277 0.000 1.098 150 M HN 0.593 nan 8.290 nan 0.000 0.568 151 N N 0.073 118.896 118.700 0.206 0.000 2.823 151 N HA 0.884 5.621 4.740 -0.005 0.000 0.251 151 N C -0.791 174.673 175.510 -0.077 0.000 1.392 151 N CA -0.841 52.301 53.050 0.153 0.000 0.864 151 N CB 1.341 39.860 38.487 0.052 0.000 1.481 151 N HN 0.196 nan 8.380 nan 0.000 0.508 152 G N -0.883 107.554 108.800 -0.605 0.000 2.588 152 G HA2 0.866 4.824 3.960 -0.005 0.000 0.281 152 G HA3 0.866 4.824 3.960 -0.005 0.000 0.281 152 G C -1.852 172.500 174.900 -0.912 0.000 1.223 152 G CA -0.229 44.432 45.100 -0.732 0.000 0.871 152 G HN 1.101 nan 8.290 nan 0.000 0.492 153 A N -1.047 121.311 122.820 -0.769 0.000 2.609 153 A HA 0.818 5.135 4.320 -0.005 0.000 0.291 153 A C -1.726 175.837 177.584 -0.035 0.000 1.096 153 A CA -0.428 51.397 52.037 -0.354 0.000 0.684 153 A CB 1.612 20.392 19.000 -0.368 0.000 1.282 153 A HN 1.651 nan 8.150 nan 0.000 0.412 154 I N 0.835 121.478 120.570 0.121 0.000 2.569 154 I HA 0.654 4.821 4.170 -0.005 0.000 0.290 154 I C -0.994 175.191 176.117 0.114 0.000 1.088 154 I CA -0.907 60.479 61.300 0.142 0.000 1.047 154 I CB 1.652 39.820 38.000 0.280 0.000 1.237 154 I HN 0.866 nan 8.210 nan 0.000 0.421 155 M N 8.030 127.645 119.600 0.023 0.000 2.268 155 M HA 0.510 4.987 4.480 -0.005 0.000 0.344 155 M C -1.787 174.547 176.300 0.058 0.000 1.106 155 M CA -0.595 54.731 55.300 0.043 0.000 1.010 155 M CB 1.501 34.078 32.600 -0.038 0.000 1.649 155 M HN 0.422 nan 8.290 nan 0.000 0.443 156 V N 7.017 127.017 119.914 0.144 0.000 2.284 156 V HA 0.333 4.450 4.120 -0.005 0.000 0.274 156 V C -0.155 176.018 176.094 0.132 0.000 1.023 156 V CA -0.612 61.752 62.300 0.106 0.000 0.808 156 V CB 0.806 32.731 31.823 0.170 0.000 1.035 156 V HN 0.827 nan 8.190 nan 0.000 0.445 157 L N 6.951 128.152 121.223 -0.036 0.000 2.397 157 L HA 0.352 4.689 4.340 -0.005 0.000 0.271 157 L C -2.088 174.818 176.870 0.060 0.000 1.148 157 L CA -1.537 53.281 54.840 -0.037 0.000 0.825 157 L CB 1.092 42.985 42.059 -0.275 0.000 1.117 157 L HN 0.356 nan 8.230 nan 0.000 0.456 158 P HA 0.087 nan 4.420 nan 0.000 0.270 158 P C 0.104 177.503 177.300 0.165 0.000 1.223 158 P CA -0.219 62.941 63.100 0.099 0.000 0.785 158 P CB 0.519 32.239 31.700 0.033 0.000 0.923 159 R N 1.454 122.039 120.500 0.142 0.000 2.152 159 R HA -0.121 4.216 4.340 -0.005 0.000 0.232 159 R C 0.653 176.984 176.300 0.052 0.000 1.117 159 R CA 1.589 57.758 56.100 0.116 0.000 0.981 159 R CB -0.418 29.902 30.300 0.034 0.000 0.870 159 R HN 0.639 nan 8.270 nan 0.000 0.451 160 D N -0.736 119.684 120.400 0.033 0.000 2.427 160 D HA 0.162 4.799 4.640 -0.005 0.000 0.224 160 D C 0.741 177.029 176.300 -0.019 0.000 1.157 160 D CA 0.309 54.307 54.000 -0.003 0.000 0.828 160 D CB 0.043 40.835 40.800 -0.014 0.000 0.974 160 D HN 0.201 nan 8.370 nan 0.000 0.498 161 G N 0.392 109.192 108.800 0.000 0.000 2.750 161 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.228 161 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.228 161 G C -0.466 174.341 174.900 -0.154 0.000 1.367 161 G CA -0.372 44.691 45.100 -0.062 0.000 0.871 161 G HN 0.342 nan 8.290 nan 0.000 0.560 162 L N 0.335 121.424 121.223 -0.223 0.000 2.417 162 L HA 0.544 4.881 4.340 -0.005 0.000 0.268 162 L C 0.569 177.320 176.870 -0.197 0.000 1.158 162 L CA -0.372 54.275 54.840 -0.322 0.000 0.819 162 L CB 0.795 42.634 42.059 -0.366 0.000 1.112 162 L HN 0.452 nan 8.230 nan 0.000 0.458 163 K N 1.046 121.368 120.400 -0.130 0.000 2.435 163 K HA 0.361 4.678 4.320 -0.005 0.000 0.251 163 K C -1.063 175.487 176.600 -0.083 0.000 0.954 163 K CA -0.827 55.397 56.287 -0.105 0.000 0.820 163 K CB 2.147 34.618 32.500 -0.048 0.000 1.292 163 K HN 0.570 nan 8.250 nan 0.000 0.436 164 D N -0.093 120.169 120.400 -0.231 0.000 2.478 164 D HA -0.014 4.623 4.640 -0.005 0.000 0.274 164 D C 1.082 177.312 176.300 -0.117 0.000 1.234 164 D CA -0.275 53.518 54.000 -0.344 0.000 1.069 164 D CB 0.347 40.808 40.800 -0.565 0.000 1.113 164 D HN 0.503 nan 8.370 nan 0.000 0.571 165 E N 0.271 120.432 120.200 -0.067 0.000 2.219 165 E HA -0.303 4.045 4.350 -0.005 0.000 0.198 165 E C 0.544 177.139 176.600 -0.010 0.000 0.998 165 E CA 1.365 57.759 56.400 -0.010 0.000 0.818 165 E CB -0.376 29.333 29.700 0.014 0.000 0.741 165 E HN 0.559 nan 8.360 nan 0.000 0.477 166 K N -0.295 120.090 120.400 -0.026 0.000 2.498 166 K HA 0.275 4.592 4.320 -0.005 0.000 0.207 166 K C 0.719 177.302 176.600 -0.028 0.000 1.033 166 K CA 0.324 56.598 56.287 -0.020 0.000 1.138 166 K CB 0.761 33.250 32.500 -0.018 0.000 0.860 166 K HN 0.288 nan 8.250 nan 0.000 0.490 167 G N 1.018 109.799 108.800 -0.032 0.000 2.184 167 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.264 167 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.264 167 G C -0.025 174.843 174.900 -0.053 0.000 0.975 167 G CA 0.082 45.163 45.100 -0.031 0.000 0.642 167 G HN 0.230 nan 8.290 nan 0.000 0.536 168 Q N 0.296 120.050 119.800 -0.078 0.000 2.260 168 Q HA 0.441 4.778 4.340 -0.005 0.000 0.242 168 Q C -2.396 173.527 176.000 -0.128 0.000 0.932 168 Q CA -2.111 53.639 55.803 -0.089 0.000 0.891 168 Q CB 0.683 29.370 28.738 -0.085 0.000 1.222 168 Q HN 0.189 nan 8.270 nan 0.000 0.453 169 P HA 0.100 nan 4.420 nan 0.000 0.268 169 P C -0.671 176.520 177.300 -0.182 0.000 1.204 169 P CA 0.314 63.337 63.100 -0.128 0.000 0.768 169 P CB 0.443 32.090 31.700 -0.089 0.000 0.842 170 L N 3.239 124.327 121.223 -0.225 0.000 2.349 170 L HA 0.429 4.766 4.340 -0.005 0.000 0.278 170 L C -0.152 176.655 176.870 -0.106 0.000 0.996 170 L CA -0.209 54.437 54.840 -0.323 0.000 0.825 170 L CB 1.935 43.596 42.059 -0.664 0.000 1.243 170 L HN 0.262 nan 8.230 nan 0.000 0.412 171 T N 1.938 116.533 114.554 0.068 0.000 2.809 171 T HA 0.465 4.812 4.350 -0.005 0.000 0.284 171 T C -0.831 174.044 174.700 0.291 0.000 0.992 171 T CA -0.431 61.705 62.100 0.061 0.000 0.957 171 T CB 0.805 69.657 68.868 -0.028 0.000 0.942 171 T HN 0.311 nan 8.240 nan 0.000 0.439 172 Y N 0.583 121.045 120.300 0.271 0.000 2.334 172 Y HA 0.587 5.135 4.550 -0.005 0.000 0.328 172 Y C 0.523 176.435 175.900 0.021 0.000 1.130 172 Y CA -1.311 56.860 58.100 0.117 0.000 1.163 172 Y CB 0.683 39.194 38.460 0.085 0.000 1.207 172 Y HN 0.432 nan 8.280 nan 0.000 0.471 173 D N 1.444 121.931 120.400 0.146 0.000 2.301 173 D HA 0.061 4.698 4.640 -0.005 0.000 0.206 173 D C -0.108 176.255 176.300 0.105 0.000 0.979 173 D CA 0.905 54.953 54.000 0.078 0.000 0.874 173 D CB 0.469 41.299 40.800 0.050 0.000 0.968 173 D HN 0.557 nan 8.370 nan 0.000 0.510 174 K N 0.253 120.729 120.400 0.127 0.000 2.435 174 K HA 0.610 4.928 4.320 -0.005 0.000 0.251 174 K C -1.075 175.481 176.600 -0.073 0.000 0.954 174 K CA -0.673 55.608 56.287 -0.011 0.000 0.820 174 K CB 3.307 35.758 32.500 -0.082 0.000 1.292 174 K HN -0.126 nan 8.250 nan 0.000 0.436 175 I N 1.924 122.342 120.570 -0.253 0.000 2.607 175 I HA 0.407 4.574 4.170 -0.005 0.000 0.290 175 I C -1.909 174.024 176.117 -0.306 0.000 1.129 175 I CA -0.702 60.439 61.300 -0.265 0.000 1.042 175 I CB 1.213 39.081 38.000 -0.221 0.000 1.242 175 I HN 0.581 nan 8.210 nan 0.000 0.421 176 Y N 6.360 126.672 120.300 0.020 0.000 2.499 176 Y HA 0.419 4.966 4.550 -0.004 0.000 0.347 176 Y C -1.082 174.833 175.900 0.025 0.000 0.987 176 Y CA -0.661 57.429 58.100 -0.016 0.000 1.044 176 Y CB 1.795 40.197 38.460 -0.097 0.000 1.245 176 Y HN 0.418 nan 8.280 nan 0.000 0.461 177 Y N 2.643 122.955 120.300 0.020 0.000 2.356 177 Y HA 0.664 5.211 4.550 -0.005 0.000 0.334 177 Y C -1.377 174.429 175.900 -0.157 0.000 0.958 177 Y CA -1.849 56.217 58.100 -0.057 0.000 1.196 177 Y CB 0.782 39.219 38.460 -0.039 0.000 1.137 177 Y HN 0.355 nan 8.280 nan 0.000 0.485 178 V N 6.317 125.953 119.914 -0.464 0.000 2.328 178 V HA 0.552 4.669 4.120 -0.005 0.000 0.278 178 V C 0.442 175.971 176.094 -0.942 0.000 1.021 178 V CA -0.499 61.351 62.300 -0.750 0.000 0.838 178 V CB 1.187 32.552 31.823 -0.762 0.000 0.999 178 V HN 0.980 nan 8.190 nan 0.000 0.447 179 G N 3.421 111.688 108.800 -0.887 0.000 2.347 179 G HA2 0.520 4.478 3.960 -0.005 0.000 0.314 179 G HA3 0.520 4.478 3.960 -0.005 0.000 0.314 179 G C -0.502 174.230 174.900 -0.280 0.000 1.126 179 G CA -0.330 44.418 45.100 -0.588 0.000 0.929 179 G HN 0.704 nan 8.290 nan 0.000 0.441 180 E N 1.414 121.532 120.200 -0.138 0.000 2.227 180 E HA 0.381 4.728 4.350 -0.005 0.000 0.282 180 E C -0.550 176.022 176.600 -0.047 0.000 1.015 180 E CA -0.560 55.899 56.400 0.098 0.000 0.823 180 E CB 1.056 30.943 29.700 0.313 0.000 1.081 180 E HN 0.390 nan 8.360 nan 0.000 0.396 181 Q N 3.752 123.458 119.800 -0.156 0.000 2.321 181 Q HA 0.188 4.526 4.340 -0.005 0.000 0.270 181 Q C -1.776 173.893 176.000 -0.552 0.000 1.032 181 Q CA -0.831 54.736 55.803 -0.392 0.000 0.784 181 Q CB 1.258 29.651 28.738 -0.576 0.000 1.264 181 Q HN 0.530 nan 8.270 nan 0.000 0.448 182 D N 3.503 123.634 120.400 -0.448 0.000 2.274 182 D HA 0.284 4.921 4.640 -0.005 0.000 0.239 182 D C -0.836 175.150 176.300 -0.524 0.000 1.104 182 D CA -0.201 53.549 54.000 -0.417 0.000 0.840 182 D CB 0.478 41.155 40.800 -0.205 0.000 1.100 182 D HN 0.220 nan 8.370 nan 0.000 0.477 183 F N 1.086 120.868 119.950 -0.281 0.000 2.470 183 F HA 0.361 4.885 4.527 -0.005 0.000 0.329 183 F C -0.277 175.270 175.800 -0.422 0.000 1.072 183 F CA -1.044 56.838 58.000 -0.197 0.000 0.989 183 F CB 1.422 40.325 39.000 -0.161 0.000 1.193 183 F HN 0.218 nan 8.300 nan 0.000 0.481 184 Y N 1.365 121.842 120.300 0.295 0.000 2.662 184 Y HA 0.434 4.981 4.550 -0.005 0.000 0.358 184 Y C -0.542 175.479 175.900 0.201 0.000 1.041 184 Y CA -0.914 57.313 58.100 0.211 0.000 1.184 184 Y CB 0.761 39.317 38.460 0.160 0.000 1.114 184 Y HN 0.148 nan 8.280 nan 0.000 0.650 185 V N 3.781 123.849 119.914 0.257 0.000 2.555 185 V HA 0.219 4.336 4.120 -0.005 0.000 0.286 185 V C -2.064 174.235 176.094 0.341 0.000 1.044 185 V CA -1.850 60.584 62.300 0.223 0.000 1.026 185 V CB 0.783 32.605 31.823 -0.002 0.000 0.981 185 V HN 0.370 nan 8.190 nan 0.000 0.480 186 P HA 0.353 nan 4.420 nan 0.000 0.275 186 P C -0.592 176.878 177.300 0.284 0.000 1.227 186 P CA -0.311 62.961 63.100 0.287 0.000 0.781 186 P CB 0.726 32.603 31.700 0.296 0.000 0.906 187 K N 1.230 121.732 120.400 0.170 0.000 2.352 187 K HA 0.413 4.730 4.320 -0.005 0.000 0.240 187 K C -0.300 176.310 176.600 0.017 0.000 1.017 187 K CA -0.851 55.464 56.287 0.047 0.000 0.851 187 K CB 0.998 33.458 32.500 -0.068 0.000 1.261 187 K HN 0.433 nan 8.250 nan 0.000 0.451 188 D N -0.663 119.718 120.400 -0.032 0.000 2.507 188 D HA 0.012 4.649 4.640 -0.005 0.000 0.280 188 D C 0.892 177.173 176.300 -0.032 0.000 1.219 188 D CA -0.516 53.469 54.000 -0.025 0.000 1.085 188 D CB 0.117 40.895 40.800 -0.037 0.000 1.134 188 D HN 0.255 nan 8.370 nan 0.000 0.583 189 E N -1.522 118.662 120.200 -0.027 0.000 2.160 189 E HA -0.160 4.187 4.350 -0.005 0.000 0.195 189 E C 2.010 178.588 176.600 -0.038 0.000 0.991 189 E CA 1.452 57.836 56.400 -0.026 0.000 0.810 189 E CB -0.796 28.892 29.700 -0.021 0.000 0.742 189 E HN 0.531 nan 8.360 nan 0.000 0.466 190 A N -1.361 121.429 122.820 -0.051 0.000 1.970 190 A HA 0.388 4.705 4.320 -0.005 0.000 0.216 190 A C 2.138 179.669 177.584 -0.087 0.000 1.170 190 A CA 1.427 53.428 52.037 -0.061 0.000 0.645 190 A CB -0.028 18.936 19.000 -0.061 0.000 0.816 190 A HN 0.840 nan 8.150 nan 0.000 0.447 191 G N -1.284 107.445 108.800 -0.117 0.000 2.198 191 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.156 191 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.156 191 G C -0.366 174.327 174.900 -0.346 0.000 1.012 191 G CA -0.145 44.843 45.100 -0.187 0.000 0.692 191 G HN 0.388 nan 8.290 nan 0.000 0.492 192 N N 0.670 119.213 118.700 -0.261 0.000 2.488 192 N HA 0.372 5.109 4.740 -0.005 0.000 0.274 192 N C -0.405 174.948 175.510 -0.262 0.000 1.111 192 N CA -0.039 52.838 53.050 -0.288 0.000 0.974 192 N CB 0.653 39.058 38.487 -0.136 0.000 1.089 192 N HN 0.150 nan 8.380 nan 0.000 0.465 193 Y N 1.338 121.645 120.300 0.012 0.000 2.526 193 Y HA 0.037 4.585 4.550 -0.005 0.000 0.330 193 Y C 1.093 176.976 175.900 -0.027 0.000 1.156 193 Y CA 0.186 58.298 58.100 0.021 0.000 1.419 193 Y CB 0.297 38.782 38.460 0.043 0.000 1.250 193 Y HN 0.243 nan 8.280 nan 0.000 0.540 194 K N 2.781 123.253 120.400 0.121 0.000 2.126 194 K HA 0.379 4.696 4.320 -0.005 0.000 0.257 194 K C -0.564 175.926 176.600 -0.184 0.000 1.007 194 K CA -0.549 55.671 56.287 -0.111 0.000 0.928 194 K CB 0.664 33.027 32.500 -0.228 0.000 1.013 194 K HN 0.511 nan 8.250 nan 0.000 0.473 195 K N 1.289 121.460 120.400 -0.383 0.000 2.375 195 K HA 0.433 4.750 4.320 -0.005 0.000 0.249 195 K C -1.360 174.974 176.600 -0.442 0.000 0.942 195 K CA -0.771 55.372 56.287 -0.239 0.000 0.806 195 K CB 1.499 33.937 32.500 -0.104 0.000 1.227 195 K HN 0.351 nan 8.250 nan 0.000 0.430 196 Y N -0.327 120.063 120.300 0.149 0.000 2.576 196 Y HA 0.259 4.806 4.550 -0.005 0.000 0.346 196 Y C 1.374 177.439 175.900 0.274 0.000 1.018 196 Y CA -0.662 57.549 58.100 0.186 0.000 1.050 196 Y CB 1.489 40.067 38.460 0.196 0.000 1.280 196 Y HN 0.800 nan 8.280 nan 0.000 0.474 197 E N 0.092 120.483 120.200 0.320 0.000 2.076 197 E HA 0.110 4.458 4.350 -0.005 0.000 0.190 197 E C 0.650 177.341 176.600 0.151 0.000 0.979 197 E CA 1.664 58.198 56.400 0.223 0.000 0.807 197 E CB -0.288 29.487 29.700 0.125 0.000 0.761 197 E HN 0.595 nan 8.360 nan 0.000 0.454 198 T N -4.413 110.116 114.554 -0.042 0.000 2.901 198 T HA 0.511 4.859 4.350 -0.005 0.000 0.293 198 T C -2.381 171.997 174.700 -0.535 0.000 1.084 198 T CA -1.215 60.695 62.100 -0.316 0.000 1.008 198 T CB 2.096 70.905 68.868 -0.098 0.000 1.170 198 T HN -0.138 nan 8.240 nan 0.000 0.509 199 P HA 0.010 nan 4.420 nan 0.000 0.215 199 P C 1.878 179.263 177.300 0.142 0.000 1.153 199 P CA 1.439 64.418 63.100 -0.201 0.000 0.853 199 P CB -0.398 31.221 31.700 -0.135 0.000 0.788 200 G N -0.023 108.835 108.800 0.096 0.000 2.442 200 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.219 200 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.219 200 G C 1.598 176.512 174.900 0.024 0.000 1.141 200 G CA 0.758 45.922 45.100 0.106 0.000 0.763 200 G HN 0.318 nan 8.290 nan 0.000 0.554 201 E N 0.378 120.573 120.200 -0.008 0.000 2.153 201 E HA -0.006 4.341 4.350 -0.005 0.000 0.194 201 E C 2.639 179.134 176.600 -0.174 0.000 0.988 201 E CA 0.846 57.245 56.400 -0.001 0.000 0.811 201 E CB -0.170 29.597 29.700 0.111 0.000 0.746 201 E HN 0.388 nan 8.360 nan 0.000 0.466 202 A N 0.031 122.603 122.820 -0.413 0.000 2.072 202 A HA -0.111 4.206 4.320 -0.005 0.000 0.216 202 A C 1.789 179.106 177.584 -0.445 0.000 1.156 202 A CA 0.593 52.072 52.037 -0.929 0.000 0.701 202 A CB -0.629 17.862 19.000 -0.849 0.000 0.816 202 A HN 0.495 nan 8.150 nan 0.000 0.458 203 Y N 1.731 121.743 120.300 -0.480 0.000 2.029 203 Y HA -0.341 4.206 4.550 -0.005 0.000 0.269 203 Y C 2.264 177.813 175.900 -0.585 0.000 1.201 203 Y CA 2.476 60.060 58.100 -0.860 0.000 1.115 203 Y CB -0.241 37.633 38.460 -0.978 0.000 0.945 203 Y HN 0.416 nan 8.280 nan 0.000 0.497 204 E N -0.141 119.724 120.200 -0.558 0.000 2.085 204 E HA -0.212 4.135 4.350 -0.005 0.000 0.194 204 E C 1.912 178.282 176.600 -0.383 0.000 0.994 204 E CA 1.598 57.698 56.400 -0.500 0.000 0.801 204 E CB -0.570 28.995 29.700 -0.225 0.000 0.743 204 E HN 0.590 nan 8.360 nan 0.000 0.453 205 D N 0.634 120.882 120.400 -0.255 0.000 2.144 205 D HA -0.047 4.590 4.640 -0.005 0.000 0.200 205 D C 1.888 178.109 176.300 -0.132 0.000 0.978 205 D CA 1.417 55.348 54.000 -0.115 0.000 0.833 205 D CB -0.276 40.556 40.800 0.052 0.000 0.961 205 D HN 0.160 nan 8.370 nan 0.000 0.470 206 A N 0.600 123.287 122.820 -0.221 0.000 1.865 206 A HA -0.181 4.136 4.320 -0.005 0.000 0.217 206 A C 2.535 180.005 177.584 -0.191 0.000 1.191 206 A CA 1.576 53.538 52.037 -0.125 0.000 0.623 206 A CB -0.930 17.996 19.000 -0.124 0.000 0.826 206 A HN 0.143 nan 8.150 nan 0.000 0.444 207 V N 0.359 120.015 119.914 -0.429 0.000 2.282 207 V HA -0.305 3.812 4.120 -0.005 0.000 0.249 207 V C 3.198 179.169 176.094 -0.206 0.000 1.057 207 V CA 3.014 65.099 62.300 -0.359 0.000 1.032 207 V CB -1.338 30.168 31.823 -0.528 0.000 0.645 207 V HN 0.787 nan 8.190 nan 0.000 0.447 208 K N -0.017 120.276 120.400 -0.178 0.000 2.063 208 K HA -0.110 4.207 4.320 -0.005 0.000 0.208 208 K C 2.242 178.817 176.600 -0.042 0.000 1.048 208 K CA 2.001 58.231 56.287 -0.096 0.000 0.928 208 K CB -1.262 31.195 32.500 -0.072 0.000 0.713 208 K HN 0.628 nan 8.250 nan 0.000 0.442 209 A N 0.746 123.563 122.820 -0.005 0.000 1.902 209 A HA -0.050 4.267 4.320 -0.005 0.000 0.217 209 A C 2.555 180.164 177.584 0.042 0.000 1.181 209 A CA 1.906 53.994 52.037 0.085 0.000 0.623 209 A CB -0.371 18.736 19.000 0.178 0.000 0.818 209 A HN 0.564 nan 8.150 nan 0.000 0.443 210 M N -0.925 118.610 119.600 -0.108 0.000 2.117 210 M HA -0.158 4.320 4.480 -0.005 0.000 0.262 210 M C 2.163 178.304 176.300 -0.265 0.000 1.065 210 M CA 1.480 56.538 55.300 -0.405 0.000 1.114 210 M CB -0.389 32.000 32.600 -0.351 0.000 1.361 210 M HN 0.333 nan 8.290 nan 0.000 0.408 211 R N 0.038 120.456 120.500 -0.138 0.000 2.303 211 R HA -0.107 4.230 4.340 -0.005 0.000 0.225 211 R C 2.126 178.401 176.300 -0.040 0.000 1.114 211 R CA 1.670 57.719 56.100 -0.085 0.000 1.007 211 R CB -0.774 29.485 30.300 -0.069 0.000 0.861 211 R HN 0.547 nan 8.270 nan 0.000 0.471 212 T N -2.006 112.543 114.554 -0.008 0.000 3.067 212 T HA 0.014 4.362 4.350 -0.005 0.000 0.261 212 T C 0.959 175.696 174.700 0.061 0.000 1.110 212 T CA 0.062 62.185 62.100 0.038 0.000 1.113 212 T CB 0.111 69.026 68.868 0.079 0.000 0.917 212 T HN 0.082 nan 8.240 nan 0.000 0.499 213 L N 0.849 122.103 121.223 0.053 0.000 4.429 213 L HA -0.124 4.214 4.340 -0.005 0.000 0.422 213 L C -0.027 176.982 176.870 0.232 0.000 1.149 213 L CA 1.012 55.913 54.840 0.101 0.000 0.972 213 L CB -2.938 39.150 42.059 0.049 0.000 2.059 213 L HN 0.504 nan 8.230 nan 0.000 0.870 214 T N 0.327 115.060 114.554 0.298 0.000 2.864 214 T HA 0.546 4.893 4.350 -0.005 0.000 0.310 214 T C -2.232 172.579 174.700 0.185 0.000 1.040 214 T CA -1.169 61.055 62.100 0.207 0.000 0.977 214 T CB 1.940 70.878 68.868 0.117 0.000 0.976 214 T HN -0.127 nan 8.240 nan 0.000 0.459 215 P HA 0.146 nan 4.420 nan 0.000 0.269 215 P C 1.140 178.331 177.300 -0.183 0.000 1.209 215 P CA -0.297 62.513 63.100 -0.483 0.000 0.776 215 P CB 0.593 32.005 31.700 -0.480 0.000 0.876 216 T N -1.858 112.624 114.554 -0.119 0.000 3.044 216 T HA 0.080 4.427 4.350 -0.005 0.000 0.255 216 T C 0.227 174.753 174.700 -0.290 0.000 1.073 216 T CA 0.717 62.786 62.100 -0.052 0.000 1.125 216 T CB -0.416 68.549 68.868 0.161 0.000 0.908 216 T HN 0.425 nan 8.240 nan 0.000 0.480 217 H N -0.628 118.369 119.070 -0.121 0.000 2.961 217 H HA 0.712 5.265 4.556 -0.005 0.000 0.371 217 H C -1.218 174.023 175.328 -0.145 0.000 1.190 217 H CA -1.120 54.875 56.048 -0.089 0.000 1.138 217 H CB 1.713 31.476 29.762 0.001 0.000 1.816 217 H HN 0.123 nan 8.280 nan 0.000 0.551 218 I N 2.719 123.258 120.570 -0.051 0.000 2.531 218 I HA 0.333 4.501 4.170 -0.005 0.000 0.283 218 I C -0.740 175.247 176.117 -0.218 0.000 1.083 218 I CA -0.863 60.335 61.300 -0.171 0.000 1.071 218 I CB 1.345 39.230 38.000 -0.192 0.000 1.210 218 I HN 0.365 nan 8.210 nan 0.000 0.450 219 V N 1.836 121.633 119.914 -0.195 0.000 3.113 219 V HA 0.671 4.788 4.120 -0.005 0.000 0.316 219 V C -1.054 174.967 176.094 -0.122 0.000 1.125 219 V CA -0.738 61.435 62.300 -0.212 0.000 1.026 219 V CB 2.569 34.372 31.823 -0.033 0.000 1.080 219 V HN 0.315 nan 8.190 nan 0.000 0.444 220 F N 0.814 120.686 119.950 -0.130 0.000 2.480 220 F HA 0.573 5.097 4.527 -0.005 0.000 0.329 220 F C 1.152 176.846 175.800 -0.177 0.000 1.091 220 F CA -1.105 56.788 58.000 -0.178 0.000 0.972 220 F CB 0.778 39.680 39.000 -0.163 0.000 1.150 220 F HN 0.905 nan 8.300 nan 0.000 0.467 221 N N 1.390 120.075 118.700 -0.026 0.000 2.721 221 N HA -0.247 4.490 4.740 -0.005 0.000 0.249 221 N C 1.042 176.522 175.510 -0.049 0.000 1.072 221 N CA 0.742 53.733 53.050 -0.098 0.000 0.710 221 N CB -0.615 37.790 38.487 -0.137 0.000 0.993 221 N HN 1.161 nan 8.380 nan 0.000 0.547 222 G N -2.036 106.765 108.800 0.001 0.000 2.184 222 G HA2 -0.074 3.883 3.960 -0.005 0.000 0.264 222 G HA3 -0.074 3.883 3.960 -0.005 0.000 0.264 222 G C 0.009 174.946 174.900 0.061 0.000 0.975 222 G CA 0.816 45.959 45.100 0.071 0.000 0.642 222 G HN 1.365 nan 8.290 nan 0.000 0.536 223 A N -1.613 121.213 122.820 0.010 0.000 2.597 223 A HA 0.732 5.049 4.320 -0.005 0.000 0.292 223 A C -0.282 177.274 177.584 -0.047 0.000 1.057 223 A CA 0.085 52.106 52.037 -0.026 0.000 0.674 223 A CB 0.949 19.910 19.000 -0.065 0.000 1.278 223 A HN 1.437 nan 8.150 nan 0.000 0.416 224 V N 1.594 121.481 119.914 -0.044 0.000 2.540 224 V HA 0.412 4.529 4.120 -0.005 0.000 0.297 224 V C 1.645 177.699 176.094 -0.067 0.000 1.024 224 V CA 1.932 64.195 62.300 -0.061 0.000 1.105 224 V CB 0.320 32.127 31.823 -0.025 0.000 0.938 224 V HN 2.478 nan 8.190 nan 0.000 0.482 225 G N 4.135 112.879 108.800 -0.094 0.000 2.155 225 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.257 225 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.257 225 G C 1.006 175.866 174.900 -0.067 0.000 0.983 225 G CA 0.491 45.540 45.100 -0.084 0.000 0.676 225 G HN 1.375 nan 8.290 nan 0.000 0.528 226 A N -0.554 122.219 122.820 -0.078 0.000 1.986 226 A HA 0.223 4.540 4.320 -0.005 0.000 0.220 226 A C 1.854 179.376 177.584 -0.103 0.000 1.171 226 A CA 1.641 53.610 52.037 -0.113 0.000 0.640 226 A CB -0.131 18.806 19.000 -0.105 0.000 0.811 226 A HN 0.938 nan 8.150 nan 0.000 0.451 227 L N 0.888 122.074 121.223 -0.062 0.000 3.108 227 L HA 0.202 4.540 4.340 -0.005 0.000 0.251 227 L C 0.311 177.140 176.870 -0.068 0.000 1.315 227 L CA 0.030 54.830 54.840 -0.065 0.000 1.048 227 L CB -0.314 41.703 42.059 -0.070 0.000 1.432 227 L HN 0.496 nan 8.230 nan 0.000 0.543 228 T N -4.735 109.794 114.554 -0.041 0.000 2.864 228 T HA 0.771 5.118 4.350 -0.005 0.000 0.289 228 T C 0.720 175.465 174.700 0.075 0.000 1.082 228 T CA 0.059 62.108 62.100 -0.086 0.000 1.009 228 T CB 2.580 71.274 68.868 -0.289 0.000 1.234 228 T HN 0.277 nan 8.240 nan 0.000 0.526 229 G N 0.845 109.733 108.800 0.147 0.000 2.629 229 G HA2 -0.355 3.602 3.960 -0.005 0.000 0.313 229 G HA3 -0.355 3.602 3.960 -0.005 0.000 0.313 229 G C 0.919 175.834 174.900 0.025 0.000 1.217 229 G CA 1.449 46.610 45.100 0.100 0.000 0.994 229 G HN 1.654 nan 8.290 nan 0.000 0.549 230 D N -0.508 119.846 120.400 -0.076 0.000 2.371 230 D HA 0.133 4.770 4.640 -0.005 0.000 0.221 230 D C 1.733 177.832 176.300 -0.335 0.000 0.986 230 D CA 1.780 55.653 54.000 -0.212 0.000 0.899 230 D CB -0.430 40.190 40.800 -0.300 0.000 0.902 230 D HN 0.705 nan 8.370 nan 0.000 0.530 231 H N -1.042 118.037 119.070 0.016 0.000 2.672 231 H HA 0.556 5.108 4.556 -0.005 0.000 0.277 231 H C 1.212 176.498 175.328 -0.071 0.000 1.074 231 H CA 0.255 56.297 56.048 -0.010 0.000 1.173 231 H CB 0.183 29.930 29.762 -0.025 0.000 1.558 231 H HN 0.513 nan 8.280 nan 0.000 0.539 232 A N 1.651 124.489 122.820 0.030 0.000 2.507 232 A HA 0.216 4.534 4.320 -0.005 0.000 0.235 232 A C 0.601 178.062 177.584 -0.205 0.000 1.070 232 A CA -0.241 51.774 52.037 -0.036 0.000 0.768 232 A CB 0.144 19.194 19.000 0.083 0.000 1.011 232 A HN 0.323 nan 8.150 nan 0.000 0.502 233 L N 1.367 122.274 121.223 -0.525 0.000 2.417 233 L HA 0.414 4.751 4.340 -0.005 0.000 0.268 233 L C 1.030 177.626 176.870 -0.456 0.000 1.158 233 L CA -0.189 54.106 54.840 -0.909 0.000 0.819 233 L CB 0.792 41.688 42.059 -1.939 0.000 1.112 233 L HN 0.918 nan 8.230 nan 0.000 0.458 234 T N -0.389 114.096 114.554 -0.114 0.000 2.932 234 T HA 0.918 5.265 4.350 -0.005 0.000 0.289 234 T C -0.477 174.385 174.700 0.270 0.000 1.039 234 T CA -0.514 61.658 62.100 0.121 0.000 1.024 234 T CB 2.428 71.373 68.868 0.128 0.000 1.090 234 T HN 0.899 nan 8.240 nan 0.000 0.496 235 A N 0.247 123.137 122.820 0.117 0.000 2.483 235 A HA 0.905 5.222 4.320 -0.005 0.000 0.294 235 A C -1.359 176.194 177.584 -0.053 0.000 1.077 235 A CA -0.667 51.404 52.037 0.056 0.000 0.633 235 A CB 0.522 19.513 19.000 -0.015 0.000 1.318 235 A HN 1.890 nan 8.150 nan 0.000 0.455 236 A N -0.480 122.329 122.820 -0.018 0.000 2.515 236 A HA 0.727 5.045 4.320 -0.005 0.000 0.296 236 A C -0.503 177.106 177.584 0.041 0.000 1.094 236 A CA -0.439 51.601 52.037 0.005 0.000 0.718 236 A CB 1.024 20.047 19.000 0.040 0.000 1.307 236 A HN 1.798 nan 8.150 nan 0.000 0.408 237 V N 1.383 121.336 119.914 0.065 0.000 2.617 237 V HA 0.383 4.500 4.120 -0.005 0.000 0.304 237 V C 1.572 177.711 176.094 0.075 0.000 1.040 237 V CA 2.241 64.601 62.300 0.101 0.000 1.149 237 V CB 0.229 32.105 31.823 0.088 0.000 0.914 237 V HN 2.159 nan 8.190 nan 0.000 0.487 238 G N 3.691 112.532 108.800 0.069 0.000 2.238 238 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.217 238 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.217 238 G C 0.072 174.994 174.900 0.037 0.000 0.996 238 G CA 0.008 45.129 45.100 0.035 0.000 0.632 238 G HN 0.641 nan 8.290 nan 0.000 0.503 239 E N 0.664 120.909 120.200 0.074 0.000 2.331 239 E HA 0.526 4.873 4.350 -0.005 0.000 0.272 239 E C 0.062 176.673 176.600 0.019 0.000 1.036 239 E CA -0.467 55.975 56.400 0.071 0.000 0.864 239 E CB 0.580 30.348 29.700 0.113 0.000 1.035 239 E HN 0.261 nan 8.360 nan 0.000 0.408 240 R N 1.392 121.861 120.500 -0.052 0.000 2.207 240 R HA 0.282 4.619 4.340 -0.005 0.000 0.334 240 R C -0.904 175.214 176.300 -0.304 0.000 1.013 240 R CA -0.324 55.603 56.100 -0.287 0.000 0.858 240 R CB 0.910 31.084 30.300 -0.209 0.000 1.094 240 R HN 0.170 nan 8.270 nan 0.000 0.457 241 V N 4.568 124.265 119.914 -0.362 0.000 2.513 241 V HA 0.395 4.512 4.120 -0.005 0.000 0.299 241 V C -0.696 175.240 176.094 -0.264 0.000 1.035 241 V CA -0.971 61.239 62.300 -0.150 0.000 0.889 241 V CB 1.776 33.705 31.823 0.176 0.000 0.988 241 V HN 0.514 nan 8.190 nan 0.000 0.440 242 L N 5.932 127.045 121.223 -0.184 0.000 2.287 242 L HA 0.675 5.012 4.340 -0.005 0.000 0.287 242 L C -0.595 176.266 176.870 -0.015 0.000 1.022 242 L CA 0.069 54.827 54.840 -0.138 0.000 0.814 242 L CB 1.641 43.438 42.059 -0.436 0.000 1.217 242 L HN 0.463 nan 8.230 nan 0.000 0.420 243 V N 6.222 126.197 119.914 0.102 0.000 2.326 243 V HA 0.375 4.492 4.120 -0.005 0.000 0.281 243 V C -0.079 176.143 176.094 0.214 0.000 1.015 243 V CA -0.720 61.674 62.300 0.156 0.000 0.823 243 V CB 1.479 33.375 31.823 0.122 0.000 1.009 243 V HN 0.517 nan 8.190 nan 0.000 0.436 244 V N 4.603 124.639 119.914 0.204 0.000 2.583 244 V HA 0.351 4.469 4.120 -0.005 0.000 0.287 244 V C -0.230 176.082 176.094 0.363 0.000 1.051 244 V CA -0.236 62.224 62.300 0.266 0.000 1.010 244 V CB 1.079 33.015 31.823 0.189 0.000 0.988 244 V HN 0.947 nan 8.190 nan 0.000 0.478 245 H N 2.737 121.966 119.070 0.265 0.000 2.840 245 H HA 0.590 5.143 4.556 -0.005 0.000 0.340 245 H C -0.321 175.124 175.328 0.195 0.000 1.004 245 H CA -0.258 55.916 56.048 0.209 0.000 1.288 245 H CB 1.407 31.320 29.762 0.251 0.000 1.607 245 H HN 0.784 nan 8.280 nan 0.000 0.522 246 S N 4.460 120.362 115.700 0.337 0.000 2.566 246 S HA 0.471 4.938 4.470 -0.005 0.000 0.298 246 S C -0.890 173.833 174.600 0.204 0.000 1.083 246 S CA -0.957 57.399 58.200 0.260 0.000 0.978 246 S CB 2.447 65.781 63.200 0.224 0.000 1.073 246 S HN 0.615 nan 8.310 nan 0.000 0.491 247 Q N 0.522 120.405 119.800 0.138 0.000 2.526 247 Q HA 0.467 4.804 4.340 -0.005 0.000 0.238 247 Q C -0.008 176.014 176.000 0.036 0.000 0.866 247 Q CA -0.353 55.501 55.803 0.085 0.000 0.801 247 Q CB 1.487 30.289 28.738 0.107 0.000 1.380 247 Q HN 0.974 nan 8.270 nan 0.000 0.446 248 A N 3.060 125.874 122.820 -0.011 0.000 2.206 248 A HA -0.031 4.286 4.320 -0.005 0.000 0.211 248 A C 1.161 178.705 177.584 -0.068 0.000 1.158 248 A CA 1.614 53.617 52.037 -0.056 0.000 0.761 248 A CB 0.082 19.022 19.000 -0.100 0.000 0.801 248 A HN 0.658 nan 8.150 nan 0.000 0.473 249 N N -2.048 116.638 118.700 -0.023 0.000 2.066 249 N HA 0.115 4.852 4.740 -0.005 0.000 0.232 249 N C 0.115 175.644 175.510 0.032 0.000 1.316 249 N CA -0.113 52.934 53.050 -0.005 0.000 0.847 249 N CB 0.546 39.034 38.487 0.001 0.000 1.165 249 N HN 0.284 nan 8.380 nan 0.000 0.471 250 R N 0.427 120.949 120.500 0.037 0.000 2.673 250 R HA 0.282 4.619 4.340 -0.005 0.000 0.281 250 R C -1.454 174.867 176.300 0.035 0.000 0.991 250 R CA -0.607 55.520 56.100 0.045 0.000 0.896 250 R CB 0.966 31.300 30.300 0.057 0.000 1.201 250 R HN 0.047 nan 8.270 nan 0.000 0.457 251 D N 1.340 121.757 120.400 0.029 0.000 2.472 251 D HA 0.077 4.714 4.640 -0.005 0.000 0.237 251 D C -0.202 176.098 176.300 -0.001 0.000 1.141 251 D CA 0.981 54.991 54.000 0.017 0.000 0.875 251 D CB 1.410 42.217 40.800 0.011 0.000 1.192 251 D HN 0.407 nan 8.370 nan 0.000 0.450 252 T N 0.301 114.842 114.554 -0.022 0.000 2.864 252 T HA 0.631 4.979 4.350 -0.005 0.000 0.299 252 T C -1.432 173.183 174.700 -0.141 0.000 1.166 252 T CA -0.995 61.066 62.100 -0.065 0.000 1.007 252 T CB 0.965 69.816 68.868 -0.028 0.000 1.219 252 T HN 0.505 nan 8.240 nan 0.000 0.506 253 R N 2.123 122.498 120.500 -0.209 0.000 2.721 253 R HA 0.407 4.744 4.340 -0.005 0.000 0.272 253 R C -3.269 172.750 176.300 -0.468 0.000 1.721 253 R CA -1.771 54.151 56.100 -0.297 0.000 1.325 253 R CB 0.861 31.058 30.300 -0.171 0.000 1.271 253 R HN 0.318 nan 8.270 nan 0.000 0.556 254 P HA 0.070 nan 4.420 nan 0.000 0.269 254 P C -1.085 175.553 177.300 -1.104 0.000 1.215 254 P CA 0.041 62.559 63.100 -0.970 0.000 0.780 254 P CB 0.467 31.574 31.700 -0.989 0.000 0.898 255 H N 0.738 119.301 119.070 -0.845 0.000 3.123 255 H HA 0.505 5.058 4.556 -0.005 0.000 0.346 255 H C -1.997 173.225 175.328 -0.177 0.000 1.138 255 H CA -0.799 54.962 56.048 -0.478 0.000 1.273 255 H CB 0.638 30.315 29.762 -0.141 0.000 1.926 255 H HN 0.175 nan 8.280 nan 0.000 0.524 256 L N 6.491 127.446 121.223 -0.447 0.000 2.283 256 L HA 0.434 4.771 4.340 -0.005 0.000 0.281 256 L C -0.898 175.771 176.870 -0.335 0.000 1.033 256 L CA -0.268 54.486 54.840 -0.143 0.000 0.848 256 L CB 0.014 41.978 42.059 -0.158 0.000 1.226 256 L HN 0.641 nan 8.230 nan 0.000 0.429 257 I N 6.367 126.953 120.570 0.027 0.000 2.664 257 I HA 0.203 4.370 4.170 -0.005 0.000 0.284 257 I C 1.408 177.639 176.117 0.189 0.000 1.154 257 I CA 1.047 62.454 61.300 0.179 0.000 1.402 257 I CB -0.083 38.103 38.000 0.311 0.000 1.395 257 I HN 0.923 nan 8.210 nan 0.000 0.545 258 G N 4.048 112.903 108.800 0.092 0.000 2.176 258 G HA2 -0.133 3.824 3.960 -0.005 0.000 0.232 258 G HA3 -0.133 3.824 3.960 -0.005 0.000 0.232 258 G C 0.216 175.249 174.900 0.223 0.000 0.986 258 G CA -0.261 44.909 45.100 0.116 0.000 0.643 258 G HN 1.021 nan 8.290 nan 0.000 0.522 259 G N -1.468 107.294 108.800 -0.064 0.000 3.021 259 G HA2 0.788 4.745 3.960 -0.005 0.000 0.290 259 G HA3 0.788 4.745 3.960 -0.005 0.000 0.290 259 G C -1.005 173.395 174.900 -0.832 0.000 1.291 259 G CA -0.104 44.781 45.100 -0.358 0.000 0.834 259 G HN 0.602 nan 8.290 nan 0.000 0.564 260 H N -2.374 116.192 119.070 -0.841 0.000 2.947 260 H HA 0.597 5.150 4.556 -0.005 0.000 0.290 260 H C -0.093 174.963 175.328 -0.453 0.000 1.430 260 H CA -0.111 55.703 56.048 -0.390 0.000 1.189 260 H CB 1.789 31.487 29.762 -0.108 0.000 1.875 260 H HN 0.805 nan 8.280 nan 0.000 0.568 261 G N 0.196 108.981 108.800 -0.027 0.000 2.873 261 G HA2 0.162 4.119 3.960 -0.005 0.000 0.340 261 G HA3 0.162 4.119 3.960 -0.005 0.000 0.340 261 G C -0.294 174.494 174.900 -0.186 0.000 1.171 261 G CA -0.425 44.521 45.100 -0.257 0.000 1.113 261 G HN 0.549 nan 8.290 nan 0.000 0.471 262 D N 1.106 121.478 120.400 -0.047 0.000 2.104 262 D HA -0.091 4.546 4.640 -0.005 0.000 0.194 262 D C -0.159 175.701 176.300 -0.733 0.000 0.994 262 D CA 1.628 55.429 54.000 -0.331 0.000 0.830 262 D CB 0.121 40.749 40.800 -0.285 0.000 0.959 262 D HN 0.471 nan 8.370 nan 0.000 0.452 263 Y N -0.446 119.769 120.300 -0.142 0.000 2.327 263 Y HA 0.435 4.982 4.550 -0.005 0.000 0.325 263 Y C -0.403 175.175 175.900 -0.536 0.000 0.999 263 Y CA -0.797 57.057 58.100 -0.410 0.000 1.195 263 Y CB 1.989 40.181 38.460 -0.447 0.000 1.132 263 Y HN -0.390 nan 8.280 nan 0.000 0.455 264 V N 2.746 122.306 119.914 -0.589 0.000 2.588 264 V HA 0.345 4.463 4.120 -0.005 0.000 0.304 264 V C -0.974 174.788 176.094 -0.552 0.000 1.042 264 V CA -1.094 60.865 62.300 -0.569 0.000 0.877 264 V CB 2.197 33.556 31.823 -0.773 0.000 0.996 264 V HN 0.744 nan 8.190 nan 0.000 0.425 265 W N 3.428 124.691 121.300 -0.061 0.000 2.374 265 W HA 0.420 5.077 4.660 -0.004 0.000 0.302 265 W C 0.966 177.469 176.519 -0.027 0.000 0.942 265 W CA -0.420 56.928 57.345 0.005 0.000 1.666 265 W CB 1.275 30.804 29.460 0.115 0.000 1.593 265 W HN 0.844 nan 8.180 nan 0.000 0.412 266 A N 1.630 124.503 122.820 0.088 0.000 1.917 266 A HA -0.227 4.090 4.320 -0.005 0.000 0.219 266 A C 1.913 179.589 177.584 0.153 0.000 1.182 266 A CA 2.598 54.729 52.037 0.156 0.000 0.633 266 A CB -0.603 18.498 19.000 0.169 0.000 0.819 266 A HN 0.407 nan 8.150 nan 0.000 0.448 267 T N -4.078 110.541 114.554 0.108 0.000 3.144 267 T HA 0.420 4.768 4.350 -0.005 0.000 0.249 267 T C 1.273 175.950 174.700 -0.038 0.000 1.089 267 T CA 0.909 63.038 62.100 0.047 0.000 0.989 267 T CB -0.085 68.803 68.868 0.034 0.000 0.992 267 T HN 1.671 nan 8.240 nan 0.000 0.540 268 G N 2.033 110.830 108.800 -0.004 0.000 2.187 268 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.261 268 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.261 268 G C -0.098 174.430 174.900 -0.620 0.000 1.000 268 G CA -0.008 44.951 45.100 -0.235 0.000 0.718 268 G HN 0.540 nan 8.290 nan 0.000 0.519 269 K N 0.117 120.297 120.400 -0.366 0.000 2.316 269 K HA 0.477 4.794 4.320 -0.005 0.000 0.267 269 K C 0.661 177.123 176.600 -0.229 0.000 1.025 269 K CA -1.263 54.775 56.287 -0.415 0.000 0.896 269 K CB 0.520 32.904 32.500 -0.194 0.000 1.124 269 K HN 0.008 nan 8.250 nan 0.000 0.451 270 F N 0.926 120.715 119.950 -0.269 0.000 2.494 270 F HA -0.011 4.513 4.527 -0.005 0.000 0.298 270 F C 1.754 177.511 175.800 -0.071 0.000 1.106 270 F CA 0.584 58.367 58.000 -0.361 0.000 1.452 270 F CB -0.355 38.375 39.000 -0.450 0.000 1.085 270 F HN 0.333 nan 8.300 nan 0.000 0.569 271 R N 0.047 120.630 120.500 0.138 0.000 2.307 271 R HA 0.017 4.354 4.340 -0.005 0.000 0.199 271 R C 0.116 176.509 176.300 0.155 0.000 1.000 271 R CA 0.193 56.370 56.100 0.129 0.000 1.023 271 R CB -0.208 30.145 30.300 0.088 0.000 0.908 271 R HN 0.216 nan 8.270 nan 0.000 0.473 272 N N 1.562 120.392 118.700 0.218 0.000 2.487 272 N HA 0.227 4.964 4.740 -0.005 0.000 0.292 272 N C -2.505 173.201 175.510 0.326 0.000 1.108 272 N CA -1.484 51.699 53.050 0.221 0.000 0.956 272 N CB 1.320 39.930 38.487 0.204 0.000 1.176 272 N HN -0.051 nan 8.380 nan 0.000 0.484 273 P HA 0.217 nan 4.420 nan 0.000 0.275 273 P C -2.566 174.719 177.300 -0.025 0.000 1.228 273 P CA -0.905 62.275 63.100 0.132 0.000 0.786 273 P CB 0.298 32.028 31.700 0.049 0.000 0.927 274 P HA 0.179 nan 4.420 nan 0.000 0.274 274 P C -0.560 176.497 177.300 -0.405 0.000 1.246 274 P CA -0.040 62.563 63.100 -0.828 0.000 0.795 274 P CB 0.756 31.642 31.700 -1.356 0.000 1.006 275 D N 0.588 120.743 120.400 -0.409 0.000 2.210 275 D HA 0.356 4.993 4.640 -0.005 0.000 0.249 275 D C 0.225 176.363 176.300 -0.271 0.000 1.078 275 D CA -0.125 53.728 54.000 -0.245 0.000 0.875 275 D CB 0.950 41.637 40.800 -0.188 0.000 1.175 275 D HN 0.222 nan 8.370 nan 0.000 0.440 276 L N 1.204 122.303 121.223 -0.206 0.000 2.375 276 L HA 0.257 4.594 4.340 -0.005 0.000 0.268 276 L C 0.537 177.282 176.870 -0.209 0.000 1.058 276 L CA -0.868 53.817 54.840 -0.258 0.000 0.803 276 L CB 0.745 42.675 42.059 -0.215 0.000 1.212 276 L HN 0.276 nan 8.230 nan 0.000 0.451 277 D N 0.289 120.541 120.400 -0.246 0.000 2.737 277 D HA -0.161 4.476 4.640 -0.005 0.000 0.233 277 D C -0.055 176.220 176.300 -0.041 0.000 1.155 277 D CA 0.805 54.705 54.000 -0.166 0.000 0.667 277 D CB -0.730 39.964 40.800 -0.178 0.000 1.060 277 D HN 0.499 nan 8.370 nan 0.000 0.427 278 Q N 0.238 120.018 119.800 -0.034 0.000 2.337 278 Q HA 0.057 4.394 4.340 -0.005 0.000 0.270 278 Q C 1.794 177.977 176.000 0.304 0.000 1.002 278 Q CA 0.365 56.238 55.803 0.117 0.000 0.888 278 Q CB 0.856 29.646 28.738 0.087 0.000 1.222 278 Q HN 0.618 nan 8.270 nan 0.000 0.400 279 E N 0.952 121.341 120.200 0.315 0.000 2.127 279 E HA 0.039 4.386 4.350 -0.005 0.000 0.191 279 E C -0.311 176.516 176.600 0.378 0.000 0.964 279 E CA 0.554 57.142 56.400 0.315 0.000 0.832 279 E CB 0.454 30.291 29.700 0.228 0.000 0.790 279 E HN 0.375 nan 8.360 nan 0.000 0.465 280 T N 0.788 115.521 114.554 0.298 0.000 2.993 280 T HA 0.440 4.787 4.350 -0.005 0.000 0.312 280 T C -1.819 173.006 174.700 0.210 0.000 1.115 280 T CA -0.796 61.342 62.100 0.063 0.000 1.027 280 T CB 1.104 69.902 68.868 -0.117 0.000 1.116 280 T HN 0.385 nan 8.240 nan 0.000 0.464 281 W N 2.745 124.047 121.300 0.002 0.000 2.844 281 W HA 0.822 5.479 4.660 -0.005 0.000 0.340 281 W C -1.517 174.987 176.519 -0.024 0.000 1.093 281 W CA -1.328 56.011 57.345 -0.010 0.000 1.212 281 W CB 0.954 30.415 29.460 0.000 0.000 1.422 281 W HN 0.419 nan 8.180 nan 0.000 0.515 282 L N 4.469 125.776 121.223 0.140 0.000 2.289 282 L HA 0.548 4.885 4.340 -0.005 0.000 0.285 282 L C -0.872 176.055 176.870 0.096 0.000 1.049 282 L CA -0.878 53.989 54.840 0.044 0.000 0.804 282 L CB 0.982 43.063 42.059 0.037 0.000 1.195 282 L HN 0.714 nan 8.230 nan 0.000 0.428 283 I N 7.208 127.802 120.570 0.041 0.000 2.390 283 I HA 0.280 4.447 4.170 -0.005 0.000 0.283 283 I C -2.136 174.010 176.117 0.048 0.000 1.016 283 I CA -1.881 59.463 61.300 0.072 0.000 1.151 283 I CB 1.825 39.861 38.000 0.060 0.000 1.293 283 I HN 0.422 nan 8.210 nan 0.000 0.458 284 P HA 0.019 nan 4.420 nan 0.000 0.268 284 P C 0.316 177.652 177.300 0.060 0.000 1.208 284 P CA -0.128 63.004 63.100 0.052 0.000 0.777 284 P CB 0.548 32.282 31.700 0.056 0.000 0.875 285 G N 1.103 109.935 108.800 0.053 0.000 2.340 285 G HA2 0.352 4.309 3.960 -0.005 0.000 0.245 285 G HA3 0.352 4.309 3.960 -0.005 0.000 0.245 285 G C 0.877 175.823 174.900 0.077 0.000 1.294 285 G CA 0.255 45.387 45.100 0.055 0.000 0.896 285 G HN 0.885 nan 8.290 nan 0.000 0.522 286 G N 1.043 109.892 108.800 0.082 0.000 2.131 286 G HA2 -0.112 3.845 3.960 -0.005 0.000 0.223 286 G HA3 -0.112 3.845 3.960 -0.005 0.000 0.223 286 G C 0.273 175.291 174.900 0.197 0.000 0.990 286 G CA 0.439 45.635 45.100 0.160 0.000 0.671 286 G HN 1.165 nan 8.290 nan 0.000 0.521 287 T N -0.452 114.171 114.554 0.116 0.000 2.896 287 T HA 0.836 5.184 4.350 -0.005 0.000 0.297 287 T C -0.190 174.556 174.700 0.076 0.000 1.108 287 T CA 0.212 62.373 62.100 0.102 0.000 1.004 287 T CB 2.188 71.106 68.868 0.084 0.000 1.159 287 T HN 1.533 nan 8.240 nan 0.000 0.499 288 A N 0.695 123.538 122.820 0.039 0.000 2.365 288 A HA 0.941 5.258 4.320 -0.005 0.000 0.318 288 A C 0.039 177.653 177.584 0.050 0.000 1.091 288 A CA -0.596 51.478 52.037 0.061 0.000 0.763 288 A CB 1.442 20.448 19.000 0.009 0.000 1.248 288 A HN 1.094 nan 8.150 nan 0.000 0.442 289 G N -0.553 108.341 108.800 0.157 0.000 2.658 289 G HA2 0.833 4.791 3.960 -0.005 0.000 0.292 289 G HA3 0.833 4.791 3.960 -0.005 0.000 0.292 289 G C -0.826 174.233 174.900 0.265 0.000 1.320 289 G CA -0.107 45.109 45.100 0.195 0.000 0.933 289 G HN 1.762 nan 8.290 nan 0.000 0.476 290 A N -0.895 122.111 122.820 0.310 0.000 2.455 290 A HA 0.908 5.225 4.320 -0.005 0.000 0.300 290 A C -0.378 177.408 177.584 0.337 0.000 1.040 290 A CA -0.020 52.234 52.037 0.362 0.000 0.697 290 A CB 1.588 20.846 19.000 0.430 0.000 1.265 290 A HN 2.085 nan 8.150 nan 0.000 0.407 291 A N 1.294 124.261 122.820 0.246 0.000 2.365 291 A HA 0.818 5.135 4.320 -0.005 0.000 0.318 291 A C -1.317 176.409 177.584 0.235 0.000 1.091 291 A CA -0.410 51.665 52.037 0.063 0.000 0.763 291 A CB 0.866 19.784 19.000 -0.138 0.000 1.248 291 A HN 1.446 nan 8.150 nan 0.000 0.442 292 F N 2.101 122.105 119.950 0.089 0.000 2.482 292 F HA 0.714 5.238 4.527 -0.005 0.000 0.331 292 F C -1.217 174.667 175.800 0.140 0.000 1.115 292 F CA -0.551 57.552 58.000 0.172 0.000 0.955 292 F CB 1.544 40.736 39.000 0.320 0.000 1.136 292 F HN 0.629 nan 8.300 nan 0.000 0.452 293 Y N 3.006 123.142 120.300 -0.273 0.000 2.552 293 Y HA 0.479 5.026 4.550 -0.005 0.000 0.337 293 Y C -1.300 174.339 175.900 -0.436 0.000 1.094 293 Y CA -0.928 56.997 58.100 -0.292 0.000 1.028 293 Y CB 2.057 40.242 38.460 -0.457 0.000 1.321 293 Y HN 0.527 nan 8.280 nan 0.000 0.456 294 T N 6.446 120.432 114.554 -0.946 0.000 2.756 294 T HA 0.395 4.742 4.350 -0.005 0.000 0.290 294 T C -0.830 173.271 174.700 -0.998 0.000 0.985 294 T CA -0.301 61.388 62.100 -0.686 0.000 0.955 294 T CB -0.197 68.477 68.868 -0.323 0.000 0.930 294 T HN 0.348 nan 8.240 nan 0.000 0.451 295 F N 2.445 122.098 119.950 -0.495 0.000 2.543 295 F HA 0.231 4.755 4.527 -0.005 0.000 0.375 295 F C 1.732 177.428 175.800 -0.173 0.000 1.075 295 F CA -0.125 57.699 58.000 -0.292 0.000 1.225 295 F CB 0.636 39.557 39.000 -0.130 0.000 1.099 295 F HN 0.467 nan 8.300 nan 0.000 0.561 296 R N 0.601 121.157 120.500 0.094 0.000 2.404 296 R HA 0.192 4.529 4.340 -0.005 0.000 0.237 296 R C -0.328 176.007 176.300 0.059 0.000 0.907 296 R CA 0.106 56.230 56.100 0.040 0.000 1.063 296 R CB 0.531 30.817 30.300 -0.023 0.000 1.134 296 R HN 0.535 nan 8.270 nan 0.000 0.529 297 Q N 0.263 120.184 119.800 0.201 0.000 2.359 297 Q HA 0.382 4.720 4.340 -0.005 0.000 0.274 297 Q C -2.646 173.552 176.000 0.330 0.000 1.074 297 Q CA -2.074 53.800 55.803 0.118 0.000 0.810 297 Q CB 2.836 31.535 28.738 -0.065 0.000 1.342 297 Q HN -0.065 nan 8.270 nan 0.000 0.427 298 P HA 0.529 nan 4.420 nan 0.000 0.289 298 P C 0.040 177.526 177.300 0.310 0.000 1.299 298 P CA 0.246 63.519 63.100 0.289 0.000 0.766 298 P CB 0.911 32.756 31.700 0.241 0.000 1.226 299 G N -2.127 106.799 108.800 0.211 0.000 2.422 299 G HA2 -0.001 3.956 3.960 -0.005 0.000 0.607 299 G HA3 -0.001 3.956 3.960 -0.005 0.000 0.607 299 G C -1.469 173.492 174.900 0.102 0.000 1.270 299 G CA -0.561 44.605 45.100 0.109 0.000 0.992 299 G HN 0.454 nan 8.290 nan 0.000 0.499 300 V N 0.679 120.588 119.914 -0.008 0.000 2.481 300 V HA 0.695 4.812 4.120 -0.005 0.000 0.286 300 V C -0.580 175.508 176.094 -0.011 0.000 1.042 300 V CA -0.312 62.005 62.300 0.029 0.000 0.928 300 V CB 1.131 32.904 31.823 -0.084 0.000 0.986 300 V HN 0.647 nan 8.190 nan 0.000 0.462 301 Y N 1.889 122.284 120.300 0.158 0.000 2.462 301 Y HA 0.727 5.274 4.550 -0.005 0.000 0.346 301 Y C 0.289 176.374 175.900 0.308 0.000 0.976 301 Y CA -0.722 57.519 58.100 0.235 0.000 1.044 301 Y CB 2.076 40.724 38.460 0.313 0.000 1.230 301 Y HN 0.681 nan 8.280 nan 0.000 0.455 302 A N 2.457 125.554 122.820 0.463 0.000 2.292 302 A HA 0.534 4.851 4.320 -0.005 0.000 0.319 302 A C -1.984 175.898 177.584 0.497 0.000 1.206 302 A CA -0.543 51.796 52.037 0.504 0.000 0.835 302 A CB 0.205 19.463 19.000 0.430 0.000 1.164 302 A HN 0.674 nan 8.150 nan 0.000 0.505 303 Y N 3.692 124.224 120.300 0.387 0.000 2.369 303 Y HA 0.497 5.045 4.550 -0.004 0.000 0.337 303 Y C -0.124 175.964 175.900 0.312 0.000 0.961 303 Y CA -0.651 57.643 58.100 0.323 0.000 1.186 303 Y CB 1.127 39.802 38.460 0.358 0.000 1.139 303 Y HN 0.790 nan 8.280 nan 0.000 0.494 304 V N 3.236 123.057 119.914 -0.155 0.000 3.102 304 V HA 0.571 4.688 4.120 -0.005 0.000 0.312 304 V C -0.880 175.084 176.094 -0.218 0.000 1.135 304 V CA -1.226 60.981 62.300 -0.154 0.000 1.022 304 V CB 2.060 33.719 31.823 -0.273 0.000 1.056 304 V HN 0.768 nan 8.190 nan 0.000 0.436 305 N N 1.227 119.832 118.700 -0.158 0.000 2.406 305 N HA 0.143 4.880 4.740 -0.005 0.000 0.251 305 N C 0.493 175.891 175.510 -0.188 0.000 1.069 305 N CA 0.000 52.963 53.050 -0.146 0.000 0.947 305 N CB 0.221 38.636 38.487 -0.120 0.000 1.111 305 N HN 0.943 nan 8.380 nan 0.000 0.497 306 H N 2.982 121.916 119.070 -0.226 0.000 2.573 306 H HA -0.043 4.510 4.556 -0.005 0.000 0.279 306 H C -0.417 174.820 175.328 -0.151 0.000 1.066 306 H CA 0.424 56.346 56.048 -0.209 0.000 1.179 306 H CB -0.308 29.283 29.762 -0.285 0.000 1.303 306 H HN 0.609 nan 8.280 nan 0.000 0.626 307 N N 0.701 119.364 118.700 -0.063 0.000 2.645 307 N HA 0.057 4.794 4.740 -0.005 0.000 0.233 307 N C 1.203 176.659 175.510 -0.090 0.000 1.058 307 N CA -0.298 52.727 53.050 -0.041 0.000 0.942 307 N CB 0.249 38.706 38.487 -0.050 0.000 1.210 307 N HN 0.144 nan 8.380 nan 0.000 0.512 308 L N 2.436 123.613 121.223 -0.077 0.000 2.151 308 L HA -0.295 4.043 4.340 -0.005 0.000 0.215 308 L C 1.665 178.550 176.870 0.025 0.000 1.084 308 L CA 1.275 56.100 54.840 -0.026 0.000 0.764 308 L CB -0.515 41.565 42.059 0.036 0.000 0.891 308 L HN 0.682 nan 8.230 nan 0.000 0.435 309 I N -0.378 120.187 120.570 -0.009 0.000 2.202 309 I HA -0.242 3.925 4.170 -0.005 0.000 0.242 309 I C 2.443 178.523 176.117 -0.062 0.000 1.091 309 I CA 1.330 62.622 61.300 -0.013 0.000 1.368 309 I CB -0.343 37.646 38.000 -0.019 0.000 1.058 309 I HN 0.241 nan 8.210 nan 0.000 0.410 310 E N 1.009 121.147 120.200 -0.102 0.000 2.150 310 E HA -0.178 4.169 4.350 -0.005 0.000 0.193 310 E C 2.300 178.753 176.600 -0.245 0.000 0.985 310 E CA 1.216 57.525 56.400 -0.152 0.000 0.814 310 E CB -0.148 29.468 29.700 -0.139 0.000 0.752 310 E HN 0.542 nan 8.360 nan 0.000 0.466 311 A N 0.576 123.206 122.820 -0.317 0.000 1.855 311 A HA -0.061 4.256 4.320 -0.005 0.000 0.213 311 A C 1.643 178.861 177.584 -0.610 0.000 1.195 311 A CA 0.901 52.595 52.037 -0.572 0.000 0.610 311 A CB -0.396 18.124 19.000 -0.800 0.000 0.837 311 A HN 0.161 nan 8.150 nan 0.000 0.444 312 F N -0.425 119.445 119.950 -0.134 0.000 2.754 312 F HA 0.188 4.712 4.527 -0.005 0.000 0.297 312 F C 2.152 177.897 175.800 -0.090 0.000 1.122 312 F CA 0.606 58.545 58.000 -0.102 0.000 1.400 312 F CB 0.334 39.285 39.000 -0.082 0.000 1.117 312 F HN 0.140 nan 8.300 nan 0.000 0.587 313 E N -0.592 119.625 120.200 0.029 0.000 2.256 313 E HA 0.154 4.501 4.350 -0.005 0.000 0.198 313 E C 1.881 178.438 176.600 -0.072 0.000 0.908 313 E CA 0.528 56.922 56.400 -0.010 0.000 0.915 313 E CB -0.163 29.528 29.700 -0.015 0.000 0.890 313 E HN 0.226 nan 8.360 nan 0.000 0.484 314 L N -0.668 120.486 121.223 -0.114 0.000 2.477 314 L HA 0.291 4.628 4.340 -0.005 0.000 0.220 314 L C 1.483 178.260 176.870 -0.154 0.000 1.106 314 L CA 1.187 55.936 54.840 -0.151 0.000 0.851 314 L CB 0.214 42.181 42.059 -0.153 0.000 0.994 314 L HN 0.327 nan 8.230 nan 0.000 0.462 315 G N -1.427 107.252 108.800 -0.202 0.000 2.229 315 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.189 315 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.189 315 G C 0.656 175.277 174.900 -0.465 0.000 1.000 315 G CA -0.138 44.813 45.100 -0.248 0.000 0.663 315 G HN 0.434 nan 8.290 nan 0.000 0.493 316 A N 0.381 122.847 122.820 -0.590 0.000 3.048 316 A HA 0.809 5.126 4.320 -0.005 0.000 0.264 316 A C 0.727 177.692 177.584 -1.031 0.000 1.796 316 A CA 1.344 52.744 52.037 -1.061 0.000 1.445 316 A CB -0.853 17.714 19.000 -0.722 0.000 1.074 316 A HN 2.061 nan 8.150 nan 0.000 0.621 317 A N 0.408 122.735 122.820 -0.822 0.000 2.459 317 A HA 0.784 5.101 4.320 -0.005 0.000 0.296 317 A C 0.013 177.553 177.584 -0.073 0.000 1.039 317 A CA 0.117 51.936 52.037 -0.364 0.000 0.698 317 A CB 1.084 19.785 19.000 -0.499 0.000 1.261 317 A HN 1.371 nan 8.150 nan 0.000 0.405 318 G N 0.435 109.377 108.800 0.236 0.000 2.730 318 G HA2 0.684 4.641 3.960 -0.005 0.000 0.289 318 G HA3 0.684 4.641 3.960 -0.005 0.000 0.289 318 G C -1.440 173.626 174.900 0.277 0.000 1.341 318 G CA -0.513 44.699 45.100 0.187 0.000 0.932 318 G HN 0.711 nan 8.290 nan 0.000 0.481 319 H N -1.150 117.998 119.070 0.130 0.000 2.731 319 H HA 0.675 5.228 4.556 -0.005 0.000 0.368 319 H C -1.474 173.889 175.328 0.058 0.000 1.168 319 H CA -1.292 54.853 56.048 0.161 0.000 1.181 319 H CB 1.908 31.741 29.762 0.118 0.000 1.743 319 H HN 0.285 nan 8.280 nan 0.000 0.547 320 F N 0.832 120.940 119.950 0.263 0.000 2.547 320 F HA 0.367 4.891 4.527 -0.005 0.000 0.316 320 F C -0.147 175.730 175.800 0.127 0.000 1.121 320 F CA -0.593 57.485 58.000 0.130 0.000 0.911 320 F CB 1.607 40.704 39.000 0.162 0.000 1.179 320 F HN 0.150 nan 8.300 nan 0.000 0.443 321 K N 4.056 124.590 120.400 0.222 0.000 2.425 321 K HA 0.623 4.941 4.320 -0.005 0.000 0.259 321 K C -1.458 175.194 176.600 0.087 0.000 0.978 321 K CA -0.600 55.776 56.287 0.148 0.000 0.883 321 K CB 2.025 34.579 32.500 0.090 0.000 1.110 321 K HN 0.319 nan 8.250 nan 0.000 0.436 322 V N 2.709 122.673 119.914 0.083 0.000 2.459 322 V HA 0.306 4.423 4.120 -0.005 0.000 0.295 322 V C 0.352 176.482 176.094 0.061 0.000 1.029 322 V CA -0.789 61.496 62.300 -0.025 0.000 0.874 322 V CB 1.587 33.311 31.823 -0.165 0.000 0.985 322 V HN 0.860 nan 8.190 nan 0.000 0.438 323 T N 1.278 115.856 114.554 0.041 0.000 2.943 323 T HA 0.937 5.284 4.350 -0.005 0.000 0.284 323 T C 0.145 174.891 174.700 0.077 0.000 1.015 323 T CA 0.108 62.247 62.100 0.065 0.000 1.042 323 T CB 1.841 70.740 68.868 0.052 0.000 1.055 323 T HN 1.624 nan 8.240 nan 0.000 0.500 324 G N 0.406 109.261 108.800 0.091 0.000 2.362 324 G HA2 0.274 4.231 3.960 -0.005 0.000 0.288 324 G HA3 0.274 4.231 3.960 -0.005 0.000 0.288 324 G C -1.659 173.312 174.900 0.120 0.000 1.305 324 G CA -0.792 44.364 45.100 0.094 0.000 0.910 324 G HN 0.983 nan 8.290 nan 0.000 0.518 325 E N -0.154 120.115 120.200 0.114 0.000 2.231 325 E HA 0.397 4.744 4.350 -0.005 0.000 0.277 325 E C -0.297 176.413 176.600 0.185 0.000 0.999 325 E CA -0.971 55.513 56.400 0.140 0.000 0.827 325 E CB 1.089 30.847 29.700 0.098 0.000 1.101 325 E HN 0.566 nan 8.360 nan 0.000 0.393 326 W N 4.650 125.976 121.300 0.043 0.000 2.190 326 W HA 0.118 4.775 4.660 -0.005 0.000 0.330 326 W C -0.524 176.022 176.519 0.046 0.000 1.299 326 W CA -0.256 57.117 57.345 0.046 0.000 1.215 326 W CB 0.965 30.445 29.460 0.034 0.000 1.147 326 W HN 0.505 nan 8.180 nan 0.000 0.563 327 N N 4.252 122.597 118.700 -0.593 0.000 2.621 327 N HA 0.037 4.774 4.740 -0.005 0.000 0.237 327 N C 0.356 175.594 175.510 -0.453 0.000 0.997 327 N CA -0.063 52.766 53.050 -0.370 0.000 0.918 327 N CB 0.349 38.657 38.487 -0.298 0.000 1.122 327 N HN 0.377 nan 8.380 nan 0.000 0.510 328 D N 1.214 121.582 120.400 -0.052 0.000 2.350 328 D HA -0.162 4.475 4.640 -0.005 0.000 0.216 328 D C 0.543 176.882 176.300 0.064 0.000 0.968 328 D CA 0.820 54.914 54.000 0.158 0.000 0.894 328 D CB 0.486 41.438 40.800 0.253 0.000 0.909 328 D HN 0.637 nan 8.370 nan 0.000 0.520 329 D N 0.089 120.483 120.400 -0.010 0.000 2.149 329 D HA -0.114 4.523 4.640 -0.005 0.000 0.201 329 D C 1.964 178.250 176.300 -0.023 0.000 0.972 329 D CA 0.384 54.381 54.000 -0.006 0.000 0.835 329 D CB 0.128 40.918 40.800 -0.016 0.000 0.966 329 D HN -0.019 nan 8.370 nan 0.000 0.476 330 L N -0.341 120.829 121.223 -0.088 0.000 2.072 330 L HA 0.279 4.616 4.340 -0.005 0.000 0.205 330 L C 0.852 177.701 176.870 -0.035 0.000 1.079 330 L CA 1.126 55.911 54.840 -0.092 0.000 0.752 330 L CB -0.313 41.632 42.059 -0.191 0.000 0.906 330 L HN 0.223 nan 8.230 nan 0.000 0.436 331 M N -2.168 117.425 119.600 -0.012 0.000 2.471 331 M HA 0.403 4.880 4.480 -0.005 0.000 0.284 331 M C -1.327 175.209 176.300 0.392 0.000 1.203 331 M CA -0.141 55.268 55.300 0.181 0.000 0.915 331 M CB 2.115 34.870 32.600 0.258 0.000 1.734 331 M HN -0.133 nan 8.290 nan 0.000 0.485 332 T N 1.080 115.816 114.554 0.303 0.000 2.893 332 T HA 0.320 4.667 4.350 -0.005 0.000 0.337 332 T C -1.833 172.949 174.700 0.135 0.000 1.587 332 T CA -0.431 61.828 62.100 0.265 0.000 1.066 332 T CB 1.785 70.786 68.868 0.223 0.000 1.414 332 T HN 0.671 nan 8.240 nan 0.000 0.488 333 S N 2.575 118.319 115.700 0.074 0.000 2.416 333 S HA 0.522 4.989 4.470 -0.005 0.000 0.287 333 S C 0.197 174.818 174.600 0.034 0.000 1.139 333 S CA -0.542 57.677 58.200 0.033 0.000 1.058 333 S CB -0.120 63.074 63.200 -0.011 0.000 0.967 333 S HN 0.569 nan 8.310 nan 0.000 0.495 334 V N 6.039 125.974 119.914 0.036 0.000 2.715 334 V HA 0.193 4.311 4.120 -0.005 0.000 0.299 334 V C 0.205 176.311 176.094 0.020 0.000 1.054 334 V CA -0.390 61.929 62.300 0.031 0.000 1.077 334 V CB 1.207 33.049 31.823 0.032 0.000 0.972 334 V HN 0.646 nan 8.190 nan 0.000 0.484 335 V N 5.281 125.206 119.914 0.019 0.000 2.394 335 V HA 0.386 4.503 4.120 -0.005 0.000 0.282 335 V C 0.445 176.547 176.094 0.013 0.000 1.031 335 V CA -0.839 61.469 62.300 0.013 0.000 0.881 335 V CB 1.532 33.363 31.823 0.013 0.000 0.982 335 V HN 0.775 nan 8.190 nan 0.000 0.451 336 K N 3.930 124.336 120.400 0.010 0.000 2.827 336 K HA 0.301 4.618 4.320 -0.005 0.000 0.222 336 K C -2.077 174.528 176.600 0.008 0.000 1.114 336 K CA -1.175 55.117 56.287 0.010 0.000 1.206 336 K CB -0.290 32.215 32.500 0.008 0.000 1.035 336 K HN 0.521 nan 8.250 nan 0.000 0.464 337 P HA 0.396 nan 4.420 nan 0.000 0.208 337 P C -1.091 176.214 177.300 0.008 0.000 1.863 337 P CA -0.277 62.827 63.100 0.007 0.000 1.037 337 P CB 0.872 32.576 31.700 0.007 0.000 1.881 338 A N -0.295 122.530 122.820 0.008 0.000 2.549 338 A HA 0.563 4.880 4.320 -0.005 0.000 0.291 338 A C 0.109 177.698 177.584 0.008 0.000 1.034 338 A CA -0.416 51.626 52.037 0.008 0.000 0.655 338 A CB 0.396 19.402 19.000 0.010 0.000 1.299 338 A HN -0.061 nan 8.150 nan 0.000 0.427 339 S N -0.469 115.236 115.700 0.008 0.000 2.728 339 S HA 0.373 4.840 4.470 -0.005 0.000 0.257 339 S C 0.246 174.851 174.600 0.008 0.000 1.060 339 S CA 0.792 58.996 58.200 0.007 0.000 1.126 339 S CB -0.040 63.163 63.200 0.006 0.000 1.099 339 S HN 1.112 nan 8.310 nan 0.000 0.617 340 M N 0.000 119.605 119.600 0.008 0.000 2.572 340 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 340 M CA 0.000 55.305 55.300 0.008 0.000 0.988 340 M CB 0.000 32.604 32.600 0.007 0.000 1.302 340 M HN 0.000 nan 8.290 nan 0.000 0.411