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 2y1a_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 AS 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 0.000 176.238 176.300 -0.104 0.000 2.045 8 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 8 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 9 I N 1.738 122.199 120.570 -0.182 0.000 2.335 9 I HA -0.238 3.924 4.170 -0.013 0.000 0.251 9 I C 2.236 178.238 176.117 -0.192 0.000 1.129 9 I CA 1.602 62.724 61.300 -0.296 0.000 1.402 9 I CB -0.204 37.500 38.000 -0.494 0.000 1.069 9 I HN 0.471 nan 8.210 nan 0.000 0.424 10 S N -0.361 115.258 115.700 -0.136 0.000 2.500 10 S HA -0.145 4.318 4.470 -0.013 0.000 0.239 10 S C 1.872 176.428 174.600 -0.074 0.000 0.989 10 S CA 1.254 59.396 58.200 -0.097 0.000 0.951 10 S CB -1.020 62.135 63.200 -0.075 0.000 0.759 10 S HN 0.619 nan 8.310 nan 0.000 0.523 11 T N -0.486 114.027 114.554 -0.068 0.000 3.100 11 T HA 0.357 4.700 4.350 -0.013 0.000 0.253 11 T C 0.535 175.210 174.700 -0.042 0.000 1.118 11 T CA -0.342 61.729 62.100 -0.047 0.000 1.058 11 T CB -0.497 68.350 68.868 -0.036 0.000 0.953 11 T HN 0.336 nan 8.240 nan 0.000 0.515 12 L N 1.883 123.074 121.223 -0.053 0.000 2.399 12 L HA 0.444 4.776 4.340 -0.013 0.000 0.266 12 L C -2.096 174.752 176.870 -0.036 0.000 1.114 12 L CA -2.576 52.243 54.840 -0.034 0.000 0.804 12 L CB 0.338 42.379 42.059 -0.031 0.000 1.146 12 L HN -0.010 nan 8.230 nan 0.000 0.451 13 P HA 0.142 nan 4.420 nan 0.000 0.267 13 P C -1.001 176.276 177.300 -0.038 0.000 1.200 13 P CA -0.001 63.081 63.100 -0.030 0.000 0.772 13 P CB 0.459 32.146 31.700 -0.023 0.000 0.855 14 R N 1.020 121.490 120.500 -0.049 0.000 2.514 14 R HA 0.669 5.001 4.340 -0.013 0.000 0.301 14 R C -1.103 175.154 176.300 -0.072 0.000 0.962 14 R CA -0.980 55.081 56.100 -0.065 0.000 0.882 14 R CB 1.882 32.140 30.300 -0.071 0.000 1.143 14 R HN 0.255 nan 8.270 nan 0.000 0.452 15 V N 3.400 123.256 119.914 -0.098 0.000 2.577 15 V HA 0.360 4.472 4.120 -0.013 0.000 0.303 15 V C -1.126 174.856 176.094 -0.187 0.000 1.042 15 V CA -0.785 61.448 62.300 -0.113 0.000 0.872 15 V CB 1.778 33.550 31.823 -0.085 0.000 0.998 15 V HN 0.693 nan 8.190 nan 0.000 0.423 16 K N 5.524 125.821 120.400 -0.171 0.000 2.211 16 K HA 0.713 5.026 4.320 -0.013 0.000 0.275 16 K C -1.468 174.982 176.600 -0.250 0.000 1.024 16 K CA -0.486 55.671 56.287 -0.217 0.000 0.887 16 K CB 1.727 34.145 32.500 -0.137 0.000 1.084 16 K HN 0.554 nan 8.250 nan 0.000 0.463 17 V N 4.147 123.820 119.914 -0.402 0.000 2.398 17 V HA 0.180 4.292 4.120 -0.013 0.000 0.286 17 V C -0.998 174.966 176.094 -0.217 0.000 1.026 17 V CA -0.841 61.225 62.300 -0.390 0.000 0.868 17 V CB 1.581 32.951 31.823 -0.756 0.000 0.982 17 V HN 0.851 nan 8.190 nan 0.000 0.443 18 D N 4.919 125.256 120.400 -0.104 0.000 2.313 18 D HA 0.487 5.119 4.640 -0.013 0.000 0.239 18 D C -0.189 176.140 176.300 0.048 0.000 1.142 18 D CA -0.269 53.725 54.000 -0.009 0.000 0.847 18 D CB 1.188 41.994 40.800 0.010 0.000 1.082 18 D HN 0.344 nan 8.370 nan 0.000 0.480 19 L N 2.207 123.493 121.223 0.105 0.000 2.436 19 L HA 0.423 4.755 4.340 -0.013 0.000 0.265 19 L C 0.362 177.348 176.870 0.194 0.000 1.168 19 L CA -0.664 54.288 54.840 0.188 0.000 0.815 19 L CB 0.699 42.883 42.059 0.208 0.000 1.109 19 L HN 0.259 nan 8.230 nan 0.000 0.462 20 V N -0.641 119.423 119.914 0.249 0.000 3.096 20 V HA 0.484 4.596 4.120 -0.013 0.000 0.319 20 V C -0.321 175.917 176.094 0.241 0.000 1.103 20 V CA -1.210 61.224 62.300 0.223 0.000 1.016 20 V CB 1.618 33.580 31.823 0.232 0.000 1.090 20 V HN 0.702 nan 8.190 nan 0.000 0.449 21 K N 2.192 122.731 120.400 0.231 0.000 2.322 21 K HA 0.417 4.729 4.320 -0.013 0.000 0.283 21 K C -2.475 174.308 176.600 0.305 0.000 1.042 21 K CA -1.567 54.862 56.287 0.236 0.000 0.958 21 K CB 0.808 33.427 32.500 0.198 0.000 0.984 21 K HN 0.597 nan 8.250 nan 0.000 0.473 22 P HA -0.045 nan 4.420 nan 0.000 0.266 22 P C -2.313 175.037 177.300 0.084 0.000 1.193 22 P CA -1.012 62.177 63.100 0.149 0.000 0.770 22 P CB 0.238 31.963 31.700 0.042 0.000 0.836 23 P HA 0.065 nan 4.420 nan 0.000 0.255 23 P C -0.207 177.023 177.300 -0.115 0.000 1.248 23 P CA 0.245 63.231 63.100 -0.192 0.000 0.807 23 P CB 0.121 31.592 31.700 -0.382 0.000 1.150 24 F N 0.149 120.225 119.950 0.210 0.000 2.403 24 F HA 0.268 4.786 4.527 -0.015 0.000 0.320 24 F C 1.100 176.996 175.800 0.159 0.000 1.176 24 F CA -0.408 57.697 58.000 0.175 0.000 1.206 24 F CB 0.393 39.483 39.000 0.149 0.000 1.235 24 F HN -0.358 nan 8.300 nan 0.000 0.565 25 V N 0.016 120.115 119.914 0.309 0.000 2.760 25 V HA 0.231 4.343 4.120 -0.013 0.000 0.309 25 V C -0.573 175.648 176.094 0.212 0.000 1.077 25 V CA -1.206 61.210 62.300 0.193 0.000 0.910 25 V CB 1.541 33.411 31.823 0.078 0.000 1.008 25 V HN 0.851 nan 8.190 nan 0.000 0.424 26 H N 2.633 121.840 119.070 0.229 0.000 2.913 26 H HA 0.528 5.077 4.556 -0.013 0.000 0.365 26 H C 0.283 175.789 175.328 0.297 0.000 1.155 26 H CA 0.449 56.632 56.048 0.225 0.000 1.417 26 H CB 0.492 30.381 29.762 0.213 0.000 1.386 26 H HN 0.923 nan 8.280 nan 0.000 0.614 27 A N 3.024 126.073 122.820 0.382 0.000 2.462 27 A HA 0.387 4.700 4.320 -0.013 0.000 0.243 27 A C -0.106 177.693 177.584 0.358 0.000 1.076 27 A CA 0.257 52.446 52.037 0.253 0.000 0.773 27 A CB -0.265 18.826 19.000 0.152 0.000 1.010 27 A HN 1.067 nan 8.150 nan 0.000 0.493 28 H N -0.300 118.833 119.070 0.106 0.000 2.932 28 H HA 0.474 5.022 4.556 -0.013 0.000 0.307 28 H C -2.035 173.351 175.328 0.096 0.000 1.391 28 H CA -1.015 55.106 56.048 0.123 0.000 1.130 28 H CB 0.780 30.582 29.762 0.066 0.000 1.836 28 H HN 0.548 nan 8.280 nan 0.000 0.522 29 D N 0.962 121.479 120.400 0.195 0.000 2.362 29 D HA 0.149 4.782 4.640 -0.013 0.000 0.247 29 D C 0.648 177.099 176.300 0.251 0.000 1.050 29 D CA -0.561 53.487 54.000 0.080 0.000 0.839 29 D CB 3.191 44.020 40.800 0.048 0.000 1.283 29 D HN 0.525 nan 8.370 nan 0.000 0.477 30 Q N 0.139 119.980 119.800 0.069 0.000 2.016 30 Q HA -0.009 4.323 4.340 -0.013 0.000 0.200 30 Q C 0.589 176.711 176.000 0.204 0.000 0.978 30 Q CA 0.838 56.706 55.803 0.109 0.000 0.833 30 Q CB 0.176 28.805 28.738 -0.182 0.000 0.895 30 Q HN 0.289 nan 8.270 nan 0.000 0.427 31 V N 1.860 121.799 119.914 0.042 0.000 2.488 31 V HA 0.220 4.332 4.120 -0.013 0.000 0.277 31 V C -0.001 176.026 176.094 -0.111 0.000 1.046 31 V CA -0.565 61.723 62.300 -0.019 0.000 0.986 31 V CB 0.745 32.537 31.823 -0.053 0.000 0.989 31 V HN 0.257 nan 8.190 nan 0.000 0.475 32 A N 4.902 127.539 122.820 -0.304 0.000 2.492 32 A HA 0.251 4.563 4.320 -0.013 0.000 0.254 32 A C 0.994 178.437 177.584 -0.235 0.000 1.091 32 A CA -0.065 51.653 52.037 -0.532 0.000 0.768 32 A CB -0.040 18.562 19.000 -0.663 0.000 1.028 32 A HN 0.933 nan 8.150 nan 0.000 0.498 33 K N 0.843 121.142 120.400 -0.168 0.000 2.374 33 K HA 0.081 4.393 4.320 -0.013 0.000 0.196 33 K C 0.477 177.031 176.600 -0.078 0.000 1.023 33 K CA 0.909 57.140 56.287 -0.093 0.000 1.103 33 K CB 0.242 32.707 32.500 -0.059 0.000 0.848 33 K HN 0.913 nan 8.250 nan 0.000 0.528 34 T N -3.737 110.760 114.554 -0.094 0.000 2.838 34 T HA 0.551 4.893 4.350 -0.013 0.000 0.292 34 T C 0.576 175.234 174.700 -0.068 0.000 1.113 34 T CA -0.914 61.148 62.100 -0.064 0.000 1.008 34 T CB 1.608 70.450 68.868 -0.044 0.000 1.259 34 T HN 0.027 nan 8.240 nan 0.000 0.520 35 G N 0.420 109.195 108.800 -0.041 0.000 2.570 35 G HA2 0.551 4.503 3.960 -0.013 0.000 0.276 35 G HA3 0.551 4.503 3.960 -0.013 0.000 0.276 35 G C -2.547 172.343 174.900 -0.017 0.000 1.346 35 G CA -1.352 43.730 45.100 -0.029 0.000 1.034 35 G HN 0.707 nan 8.290 nan 0.000 0.512 36 P HA 0.180 nan 4.420 nan 0.000 0.266 36 P C -0.266 177.066 177.300 0.053 0.000 1.193 36 P CA 0.430 63.549 63.100 0.032 0.000 0.770 36 P CB 0.522 32.256 31.700 0.056 0.000 0.836 37 R N 0.864 121.404 120.500 0.067 0.000 2.867 37 R HA 0.572 4.904 4.340 -0.013 0.000 0.268 37 R C -1.173 175.184 176.300 0.094 0.000 1.014 37 R CA -1.240 54.893 56.100 0.055 0.000 0.946 37 R CB 1.584 31.895 30.300 0.018 0.000 1.208 37 R HN 0.129 nan 8.270 nan 0.000 0.477 38 V N 2.547 122.484 119.914 0.038 0.000 2.408 38 V HA 0.193 4.306 4.120 -0.013 0.000 0.267 38 V C -0.189 175.867 176.094 -0.064 0.000 1.047 38 V CA -0.491 61.812 62.300 0.004 0.000 0.937 38 V CB 1.244 33.031 31.823 -0.060 0.000 0.999 38 V HN 0.397 nan 8.190 nan 0.000 0.472 39 V N 5.286 125.146 119.914 -0.090 0.000 2.350 39 V HA 0.348 4.461 4.120 -0.013 0.000 0.276 39 V C 0.160 176.050 176.094 -0.339 0.000 1.028 39 V CA -0.691 61.473 62.300 -0.227 0.000 0.860 39 V CB 1.197 32.920 31.823 -0.166 0.000 0.990 39 V HN 0.899 nan 8.190 nan 0.000 0.453 40 E N 4.732 124.680 120.200 -0.420 0.000 2.146 40 E HA 0.562 4.905 4.350 -0.013 0.000 0.282 40 E C -1.346 174.945 176.600 -0.516 0.000 0.989 40 E CA -0.191 56.014 56.400 -0.326 0.000 0.799 40 E CB 1.282 30.862 29.700 -0.200 0.000 1.088 40 E HN 0.533 nan 8.360 nan 0.000 0.397 41 F N 0.762 120.663 119.950 -0.081 0.000 2.546 41 F HA 0.402 4.921 4.527 -0.013 0.000 0.320 41 F C 0.324 176.102 175.800 -0.037 0.000 1.076 41 F CA -0.717 57.241 58.000 -0.070 0.000 0.928 41 F CB 2.312 41.269 39.000 -0.072 0.000 1.189 41 F HN 0.144 nan 8.300 nan 0.000 0.465 42 T N 3.966 118.614 114.554 0.157 0.000 2.824 42 T HA 0.626 4.968 4.350 -0.013 0.000 0.282 42 T C -0.532 174.238 174.700 0.117 0.000 0.993 42 T CA -0.616 61.550 62.100 0.108 0.000 0.967 42 T CB 1.068 69.975 68.868 0.064 0.000 0.960 42 T HN 0.395 nan 8.240 nan 0.000 0.441 43 M N 2.252 121.918 119.600 0.109 0.000 2.395 43 M HA 0.417 4.889 4.480 -0.013 0.000 0.307 43 M C -0.657 175.718 176.300 0.126 0.000 1.091 43 M CA -0.723 54.650 55.300 0.122 0.000 0.919 43 M CB 2.551 35.220 32.600 0.114 0.000 1.662 43 M HN 0.439 nan 8.290 nan 0.000 0.440 44 T N 3.628 118.251 114.554 0.115 0.000 2.772 44 T HA 0.543 4.886 4.350 -0.013 0.000 0.288 44 T C -0.022 174.714 174.700 0.061 0.000 0.994 44 T CA -0.481 61.668 62.100 0.081 0.000 0.951 44 T CB 0.601 69.505 68.868 0.060 0.000 0.933 44 T HN 0.444 nan 8.240 nan 0.000 0.447 45 I N 3.135 123.714 120.570 0.015 0.000 2.556 45 I HA 0.178 4.341 4.170 -0.013 0.000 0.284 45 I C 0.781 176.834 176.117 -0.108 0.000 1.114 45 I CA 0.188 61.415 61.300 -0.121 0.000 1.418 45 I CB 0.509 38.368 38.000 -0.235 0.000 1.394 45 I HN 0.569 nan 8.210 nan 0.000 0.552 46 E N 6.517 126.633 120.200 -0.140 0.000 2.244 46 E HA 0.292 4.635 4.350 -0.013 0.000 0.260 46 E C -1.158 175.371 176.600 -0.119 0.000 0.884 46 E CA -0.654 55.693 56.400 -0.088 0.000 0.777 46 E CB 1.131 30.808 29.700 -0.038 0.000 1.197 46 E HN 0.517 nan 8.360 nan 0.000 0.416 47 E N 4.182 124.333 120.200 -0.082 0.000 2.259 47 E HA 0.236 4.579 4.350 -0.013 0.000 0.281 47 E C -0.543 176.044 176.600 -0.022 0.000 1.027 47 E CA -0.153 56.212 56.400 -0.058 0.000 0.838 47 E CB 1.123 30.817 29.700 -0.009 0.000 1.066 47 E HN 0.380 nan 8.360 nan 0.000 0.401 48 K N 1.578 121.960 120.400 -0.030 0.000 2.575 48 K HA 0.368 4.680 4.320 -0.013 0.000 0.279 48 K C -1.142 175.399 176.600 -0.099 0.000 0.969 48 K CA -1.049 55.214 56.287 -0.039 0.000 0.868 48 K CB 1.324 33.797 32.500 -0.046 0.000 1.457 48 K HN 0.096 nan 8.250 nan 0.000 0.426 49 K N 1.766 122.073 120.400 -0.155 0.000 2.350 49 K HA 0.302 4.614 4.320 -0.013 0.000 0.279 49 K C -0.622 175.853 176.600 -0.208 0.000 1.027 49 K CA -0.169 55.947 56.287 -0.286 0.000 0.969 49 K CB 0.510 32.844 32.500 -0.277 0.000 0.954 49 K HN 0.375 nan 8.250 nan 0.000 0.474 50 L N 2.905 123.981 121.223 -0.245 0.000 2.410 50 L HA 0.334 4.667 4.340 -0.013 0.000 0.270 50 L C -0.777 175.947 176.870 -0.244 0.000 0.983 50 L CA -1.250 53.465 54.840 -0.209 0.000 0.822 50 L CB 2.210 44.149 42.059 -0.200 0.000 1.285 50 L HN 0.310 nan 8.230 nan 0.000 0.409 51 V N 4.590 124.391 119.914 -0.189 0.000 2.408 51 V HA 0.137 4.250 4.120 -0.013 0.000 0.267 51 V C 1.004 176.977 176.094 -0.200 0.000 1.047 51 V CA 0.015 62.205 62.300 -0.184 0.000 0.937 51 V CB 1.200 32.950 31.823 -0.121 0.000 0.999 51 V HN 0.707 nan 8.190 nan 0.000 0.472 52 I N 0.724 121.129 120.570 -0.275 0.000 4.018 52 I HA 0.445 4.607 4.170 -0.013 0.000 0.337 52 I C 0.172 176.188 176.117 -0.168 0.000 1.327 52 I CA -0.157 60.972 61.300 -0.285 0.000 1.100 52 I CB 0.500 38.175 38.000 -0.542 0.000 1.025 52 I HN 0.644 nan 8.210 nan 0.000 0.396 53 D N -0.538 119.795 120.400 -0.112 0.000 2.664 53 D HA 0.296 4.929 4.640 -0.013 0.000 0.292 53 D C 0.628 176.926 176.300 -0.003 0.000 1.214 53 D CA -0.832 53.166 54.000 -0.003 0.000 0.932 53 D CB 0.841 41.715 40.800 0.123 0.000 1.420 53 D HN -0.297 nan 8.370 nan 0.000 0.471 54 R N -0.221 120.291 120.500 0.019 0.000 2.189 54 R HA 0.025 4.357 4.340 -0.013 0.000 0.218 54 R C 0.864 177.177 176.300 0.020 0.000 1.074 54 R CA 0.874 56.982 56.100 0.013 0.000 0.991 54 R CB -0.458 29.852 30.300 0.017 0.000 0.883 54 R HN 0.567 nan 8.270 nan 0.000 0.457 55 E N -0.694 119.531 120.200 0.043 0.000 2.435 55 E HA 0.085 4.427 4.350 -0.013 0.000 0.195 55 E C 0.934 177.556 176.600 0.037 0.000 1.029 55 E CA 0.797 57.228 56.400 0.051 0.000 0.865 55 E CB 0.226 29.984 29.700 0.097 0.000 0.833 55 E HN 0.487 nan 8.360 nan 0.000 0.510 56 G N 0.417 109.225 108.800 0.013 0.000 2.144 56 G HA2 -0.246 3.707 3.960 -0.013 0.000 0.218 56 G HA3 -0.246 3.707 3.960 -0.013 0.000 0.218 56 G C 0.288 175.168 174.900 -0.034 0.000 0.988 56 G CA 0.049 45.140 45.100 -0.016 0.000 0.659 56 G HN 0.211 nan 8.290 nan 0.000 0.522 57 T N 0.867 115.404 114.554 -0.029 0.000 2.908 57 T HA 0.367 4.709 4.350 -0.013 0.000 0.301 57 T C 0.140 174.720 174.700 -0.200 0.000 1.019 57 T CA 0.897 62.943 62.100 -0.090 0.000 1.152 57 T CB 1.490 70.263 68.868 -0.159 0.000 0.966 57 T HN 0.427 nan 8.240 nan 0.000 0.540 58 E N 2.560 122.652 120.200 -0.180 0.000 2.199 58 E HA 0.531 4.873 4.350 -0.013 0.000 0.265 58 E C -0.436 176.020 176.600 -0.241 0.000 0.882 58 E CA -0.728 55.540 56.400 -0.219 0.000 0.759 58 E CB 0.920 30.523 29.700 -0.163 0.000 1.148 58 E HN 0.683 nan 8.360 nan 0.000 0.412 59 I N -0.219 120.154 120.570 -0.329 0.000 3.023 59 I HA 0.488 4.651 4.170 -0.013 0.000 0.312 59 I C -0.498 175.433 176.117 -0.309 0.000 1.056 59 I CA -0.963 60.175 61.300 -0.270 0.000 1.033 59 I CB 1.954 39.709 38.000 -0.408 0.000 1.233 59 I HN 0.446 nan 8.210 nan 0.000 0.462 60 H N 2.945 121.957 119.070 -0.096 0.000 2.685 60 H HA 0.529 5.077 4.556 -0.012 0.000 0.286 60 H C -0.239 175.017 175.328 -0.120 0.000 1.102 60 H CA -0.459 55.541 56.048 -0.081 0.000 1.254 60 H CB 1.282 31.029 29.762 -0.025 0.000 1.397 60 H HN 0.812 nan 8.280 nan 0.000 0.473 61 A N 4.163 126.937 122.820 -0.077 0.000 2.340 61 A HA 0.475 4.788 4.320 -0.013 0.000 0.268 61 A C 0.279 177.798 177.584 -0.108 0.000 1.100 61 A CA -0.443 51.550 52.037 -0.073 0.000 0.803 61 A CB 0.515 19.475 19.000 -0.067 0.000 1.043 61 A HN 0.715 nan 8.150 nan 0.000 0.488 62 M N 2.585 122.094 119.600 -0.152 0.000 2.078 62 M HA 0.338 4.810 4.480 -0.013 0.000 0.320 62 M C -0.167 175.969 176.300 -0.273 0.000 0.969 62 M CA -0.224 54.923 55.300 -0.256 0.000 0.929 62 M CB 1.793 34.179 32.600 -0.358 0.000 1.504 62 M HN 0.855 nan 8.290 nan 0.000 0.419 63 T N -0.424 113.955 114.554 -0.292 0.000 2.908 63 T HA 0.697 5.040 4.350 -0.013 0.000 0.290 63 T C -0.776 173.742 174.700 -0.304 0.000 1.034 63 T CA -0.647 61.326 62.100 -0.211 0.000 1.010 63 T CB 1.245 70.076 68.868 -0.061 0.000 1.068 63 T HN 0.274 nan 8.240 nan 0.000 0.481 64 F N 2.408 122.365 119.950 0.011 0.000 2.404 64 F HA 0.444 4.963 4.527 -0.013 0.000 0.358 64 F C 1.234 177.068 175.800 0.056 0.000 1.120 64 F CA -0.461 57.561 58.000 0.037 0.000 1.144 64 F CB 0.463 39.541 39.000 0.129 0.000 1.133 64 F HN 0.773 nan 8.300 nan 0.000 0.495 65 N N 2.193 121.007 118.700 0.190 0.000 2.800 65 N HA -0.201 4.531 4.740 -0.013 0.000 0.250 65 N C 0.948 176.521 175.510 0.104 0.000 1.078 65 N CA 1.370 54.505 53.050 0.143 0.000 0.804 65 N CB -1.106 37.486 38.487 0.174 0.000 1.135 65 N HN 1.075 nan 8.380 nan 0.000 0.565 66 G N -2.654 106.187 108.800 0.068 0.000 2.175 66 G HA2 -0.214 3.739 3.960 -0.013 0.000 0.244 66 G HA3 -0.214 3.739 3.960 -0.013 0.000 0.244 66 G C -0.043 174.884 174.900 0.045 0.000 0.982 66 G CA 0.885 46.009 45.100 0.040 0.000 0.641 66 G HN 1.511 nan 8.290 nan 0.000 0.527 67 S N -1.287 114.459 115.700 0.076 0.000 2.599 67 S HA 0.820 5.283 4.470 -0.013 0.000 0.294 67 S C -0.764 173.882 174.600 0.077 0.000 1.094 67 S CA -0.486 57.757 58.200 0.071 0.000 0.931 67 S CB 3.101 66.359 63.200 0.097 0.000 1.093 67 S HN 1.059 nan 8.310 nan 0.000 0.488 68 V N 3.296 123.242 119.914 0.052 0.000 2.378 68 V HA 0.531 4.644 4.120 -0.013 0.000 0.288 68 V C -2.139 173.950 176.094 -0.007 0.000 1.016 68 V CA -1.823 60.505 62.300 0.045 0.000 0.840 68 V CB 1.343 33.213 31.823 0.079 0.000 0.994 68 V HN 0.854 nan 8.190 nan 0.000 0.431 69 P HA 0.206 nan 4.420 nan 0.000 0.275 69 P C 0.399 177.776 177.300 0.129 0.000 1.266 69 P CA 0.031 63.139 63.100 0.014 0.000 0.793 69 P CB 0.809 32.474 31.700 -0.058 0.000 1.074 70 G N 0.545 109.474 108.800 0.215 0.000 2.690 70 G HA2 0.250 4.202 3.960 -0.013 0.000 0.239 70 G HA3 0.250 4.202 3.960 -0.013 0.000 0.239 70 G C -2.266 172.834 174.900 0.335 0.000 1.233 70 G CA -0.772 44.527 45.100 0.333 0.000 0.847 70 G HN 0.422 nan 8.290 nan 0.000 0.588 71 P HA 0.119 nan 4.420 nan 0.000 0.272 71 P C -0.359 177.089 177.300 0.248 0.000 1.230 71 P CA -0.603 62.680 63.100 0.305 0.000 0.788 71 P CB 1.045 32.898 31.700 0.256 0.000 0.949 72 L N 2.845 124.161 121.223 0.154 0.000 2.313 72 L HA 0.250 4.582 4.340 -0.013 0.000 0.282 72 L C 0.213 177.121 176.870 0.063 0.000 1.092 72 L CA 0.210 54.997 54.840 -0.088 0.000 0.831 72 L CB -0.316 41.605 42.059 -0.230 0.000 1.159 72 L HN 0.296 nan 8.230 nan 0.000 0.442 73 M N 4.841 124.437 119.600 -0.007 0.000 2.277 73 M HA 0.489 4.961 4.480 -0.013 0.000 0.350 73 M C -0.855 175.466 176.300 0.036 0.000 1.180 73 M CA -0.502 54.752 55.300 -0.077 0.000 1.103 73 M CB 1.648 33.845 32.600 -0.672 0.000 1.577 73 M HN 0.287 nan 8.290 nan 0.000 0.459 74 V N 3.869 123.997 119.914 0.356 0.000 2.531 74 V HA 0.756 4.869 4.120 -0.013 0.000 0.301 74 V C -0.376 175.849 176.094 0.218 0.000 1.034 74 V CA -0.713 61.613 62.300 0.044 0.000 0.865 74 V CB 1.691 33.232 31.823 -0.469 0.000 0.995 74 V HN 0.778 nan 8.190 nan 0.000 0.424 75 V N 1.723 121.664 119.914 0.046 0.000 3.165 75 V HA 0.740 4.852 4.120 -0.013 0.000 0.309 75 V C -1.121 174.881 176.094 -0.153 0.000 1.267 75 V CA -0.902 61.431 62.300 0.056 0.000 1.067 75 V CB 2.290 34.170 31.823 0.095 0.000 1.082 75 V HN 0.834 nan 8.190 nan 0.000 0.451 76 H N -0.402 118.701 119.070 0.054 0.000 2.616 76 H HA 0.575 5.124 4.556 -0.013 0.000 0.353 76 H C -0.261 175.070 175.328 0.005 0.000 1.170 76 H CA -0.217 55.854 56.048 0.039 0.000 1.212 76 H CB 1.457 31.236 29.762 0.029 0.000 1.653 76 H HN 0.943 nan 8.280 nan 0.000 0.537 77 E N 1.409 121.692 120.200 0.139 0.000 2.529 77 E HA -0.173 4.169 4.350 -0.013 0.000 0.259 77 E C -0.134 176.469 176.600 0.005 0.000 0.966 77 E CA 0.267 56.704 56.400 0.062 0.000 0.937 77 E CB 0.104 29.851 29.700 0.077 0.000 0.923 77 E HN 0.667 nan 8.360 nan 0.000 0.468 78 N N 2.122 120.772 118.700 -0.084 0.000 2.965 78 N HA -0.169 4.563 4.740 -0.013 0.000 0.232 78 N C -0.986 174.368 175.510 -0.259 0.000 0.913 78 N CA 1.235 54.176 53.050 -0.182 0.000 0.981 78 N CB -1.054 37.372 38.487 -0.102 0.000 1.077 78 N HN 0.542 nan 8.380 nan 0.000 0.589 79 D N -0.146 120.156 120.400 -0.163 0.000 2.361 79 D HA 0.160 4.792 4.640 -0.013 0.000 0.239 79 D C 0.408 176.487 176.300 -0.367 0.000 1.200 79 D CA 0.492 54.407 54.000 -0.143 0.000 0.915 79 D CB 0.228 41.013 40.800 -0.024 0.000 1.170 79 D HN 0.087 nan 8.370 nan 0.000 0.444 80 Y N -0.584 119.627 120.300 -0.147 0.000 2.352 80 Y HA 0.353 4.895 4.550 -0.013 0.000 0.339 80 Y C 0.171 175.877 175.900 -0.322 0.000 0.992 80 Y CA -0.900 57.053 58.100 -0.245 0.000 1.100 80 Y CB 1.445 39.804 38.460 -0.169 0.000 1.192 80 Y HN -0.076 nan 8.280 nan 0.000 0.458 81 V N 3.452 123.066 119.914 -0.499 0.000 2.383 81 V HA 0.235 4.347 4.120 -0.013 0.000 0.275 81 V C -0.251 175.639 176.094 -0.341 0.000 1.036 81 V CA -0.748 61.245 62.300 -0.513 0.000 0.889 81 V CB 1.210 32.340 31.823 -1.156 0.000 0.985 81 V HN 0.746 nan 8.190 nan 0.000 0.459 82 E N 4.361 124.494 120.200 -0.111 0.000 2.145 82 E HA 0.480 4.823 4.350 -0.013 0.000 0.262 82 E C -1.499 175.119 176.600 0.031 0.000 0.883 82 E CA -0.762 55.605 56.400 -0.055 0.000 0.748 82 E CB 1.588 31.255 29.700 -0.056 0.000 1.140 82 E HN 0.570 nan 8.360 nan 0.000 0.417 83 L N 4.860 126.111 121.223 0.047 0.000 2.287 83 L HA 0.428 4.760 4.340 -0.013 0.000 0.287 83 L C -0.742 176.181 176.870 0.089 0.000 1.022 83 L CA -0.394 54.510 54.840 0.107 0.000 0.814 83 L CB 1.239 43.378 42.059 0.134 0.000 1.217 83 L HN 0.464 nan 8.230 nan 0.000 0.420 84 R N 4.993 125.543 120.500 0.083 0.000 2.207 84 R HA 0.491 4.823 4.340 -0.013 0.000 0.334 84 R C -1.570 174.782 176.300 0.087 0.000 1.013 84 R CA -0.710 55.433 56.100 0.071 0.000 0.858 84 R CB 0.838 31.168 30.300 0.050 0.000 1.094 84 R HN 0.676 nan 8.270 nan 0.000 0.457 85 L N 6.807 128.087 121.223 0.094 0.000 2.305 85 L HA 0.500 4.833 4.340 -0.013 0.000 0.284 85 L C -1.108 175.821 176.870 0.099 0.000 1.013 85 L CA -0.348 54.560 54.840 0.113 0.000 0.819 85 L CB 1.461 43.602 42.059 0.137 0.000 1.227 85 L HN 0.598 nan 8.230 nan 0.000 0.417 86 I N 4.653 125.279 120.570 0.094 0.000 2.406 86 I HA 0.362 4.524 4.170 -0.013 0.000 0.290 86 I C -0.441 175.719 176.117 0.071 0.000 0.999 86 I CA -0.574 60.770 61.300 0.074 0.000 1.124 86 I CB 1.621 39.657 38.000 0.060 0.000 1.289 86 I HN 0.561 nan 8.210 nan 0.000 0.441 87 N N 8.655 127.399 118.700 0.074 0.000 2.707 87 N HA 0.394 5.126 4.740 -0.013 0.000 0.235 87 N C -2.713 172.836 175.510 0.064 0.000 1.028 87 N CA -2.167 50.931 53.050 0.080 0.000 0.906 87 N CB 0.949 39.511 38.487 0.126 0.000 1.131 87 N HN 0.149 nan 8.380 nan 0.000 0.509 88 P HA 0.079 nan 4.420 nan 0.000 0.269 88 P C 0.194 177.518 177.300 0.041 0.000 1.215 88 P CA -0.126 62.998 63.100 0.040 0.000 0.780 88 P CB 0.644 32.363 31.700 0.031 0.000 0.898 89 D N -0.856 119.564 120.400 0.034 0.000 2.392 89 D HA -0.122 4.510 4.640 -0.013 0.000 0.228 89 D C 0.958 177.276 176.300 0.030 0.000 1.003 89 D CA 1.030 55.049 54.000 0.031 0.000 0.917 89 D CB -1.179 39.636 40.800 0.026 0.000 0.890 89 D HN 0.357 nan 8.370 nan 0.000 0.532 90 T N -3.667 110.905 114.554 0.030 0.000 3.088 90 T HA 0.003 4.346 4.350 -0.013 0.000 0.259 90 T C 0.885 175.605 174.700 0.033 0.000 1.122 90 T CA -0.336 61.780 62.100 0.028 0.000 1.095 90 T CB -0.212 68.671 68.868 0.024 0.000 0.930 90 T HN -0.049 nan 8.240 nan 0.000 0.508 91 N N 2.153 120.878 118.700 0.042 0.000 2.408 91 N HA 0.261 4.994 4.740 -0.013 0.000 0.260 91 N C 1.334 176.874 175.510 0.051 0.000 1.242 91 N CA 0.533 53.618 53.050 0.058 0.000 0.959 91 N CB 1.378 39.923 38.487 0.096 0.000 1.201 91 N HN 0.476 nan 8.380 nan 0.000 0.511 92 T N -3.061 111.522 114.554 0.048 0.000 2.959 92 T HA 0.334 4.677 4.350 -0.013 0.000 0.254 92 T C 0.693 175.393 174.700 -0.001 0.000 1.003 92 T CA -0.016 62.099 62.100 0.024 0.000 0.950 92 T CB 0.039 68.919 68.868 0.020 0.000 1.090 92 T HN 0.199 nan 8.240 nan 0.000 0.503 93 L N 1.445 122.648 121.223 -0.032 0.000 2.334 93 L HA 0.657 4.989 4.340 -0.013 0.000 0.270 93 L C -0.328 176.367 176.870 -0.292 0.000 1.018 93 L CA -1.546 53.192 54.840 -0.170 0.000 0.811 93 L CB 2.001 43.882 42.059 -0.297 0.000 1.271 93 L HN 0.161 nan 8.230 nan 0.000 0.443 94 L N 1.099 122.166 121.223 -0.260 0.000 2.371 94 L HA 0.401 4.733 4.340 -0.013 0.000 0.272 94 L C -0.683 175.948 176.870 -0.398 0.000 1.124 94 L CA 0.085 54.800 54.840 -0.208 0.000 0.816 94 L CB 0.332 42.332 42.059 -0.099 0.000 1.129 94 L HN 0.496 nan 8.230 nan 0.000 0.448 95 H N 2.869 121.962 119.070 0.039 0.000 2.949 95 H HA 0.571 5.119 4.556 -0.013 0.000 0.356 95 H C -0.976 174.371 175.328 0.031 0.000 1.212 95 H CA -0.819 55.246 56.048 0.029 0.000 1.136 95 H CB 1.975 31.754 29.762 0.028 0.000 1.869 95 H HN 0.796 nan 8.280 nan 0.000 0.556 96 N N 0.283 119.101 118.700 0.197 0.000 3.418 96 N HA 0.414 5.146 4.740 -0.013 0.000 0.316 96 N C -1.421 174.220 175.510 0.218 0.000 1.601 96 N CA -0.721 52.425 53.050 0.160 0.000 0.805 96 N CB 1.842 40.379 38.487 0.082 0.000 1.873 96 N HN 0.623 nan 8.380 nan 0.000 0.615 97 I N -0.659 119.986 120.570 0.125 0.000 2.692 97 I HA 0.357 4.519 4.170 -0.013 0.000 0.293 97 I C -1.905 174.145 176.117 -0.111 0.000 1.200 97 I CA -0.493 60.810 61.300 0.006 0.000 1.036 97 I CB 1.915 39.826 38.000 -0.148 0.000 1.258 97 I HN 0.607 nan 8.210 nan 0.000 0.421 98 D N 7.119 127.356 120.400 -0.271 0.000 2.425 98 D HA 0.331 4.963 4.640 -0.013 0.000 0.240 98 D C -1.548 174.511 176.300 -0.403 0.000 1.080 98 D CA -0.093 53.742 54.000 -0.275 0.000 0.836 98 D CB 0.903 41.502 40.800 -0.334 0.000 1.125 98 D HN 0.198 nan 8.370 nan 0.000 0.525 99 F N 2.870 122.674 119.950 -0.243 0.000 2.391 99 F HA 0.259 4.778 4.527 -0.013 0.000 0.359 99 F C 1.883 177.580 175.800 -0.171 0.000 1.122 99 F CA -0.482 57.361 58.000 -0.262 0.000 1.120 99 F CB 1.129 39.776 39.000 -0.587 0.000 1.142 99 F HN 0.512 nan 8.300 nan 0.000 0.483 100 H N 1.950 121.012 119.070 -0.013 0.000 2.521 100 H HA -0.086 4.463 4.556 -0.013 0.000 0.286 100 H C 1.862 177.106 175.328 -0.140 0.000 1.034 100 H CA 0.547 56.617 56.048 0.036 0.000 1.278 100 H CB 0.448 30.347 29.762 0.227 0.000 1.386 100 H HN 0.756 nan 8.280 nan 0.000 0.567 101 A N 0.989 123.609 122.820 -0.335 0.000 2.167 101 A HA 0.267 4.580 4.320 -0.013 0.000 0.214 101 A C 1.366 178.582 177.584 -0.613 0.000 1.151 101 A CA 0.550 51.965 52.037 -1.035 0.000 0.735 101 A CB -0.017 18.502 19.000 -0.803 0.000 0.802 101 A HN 0.318 nan 8.150 nan 0.000 0.467 102 A N -0.993 121.453 122.820 -0.622 0.000 2.281 102 A HA 0.650 4.963 4.320 -0.013 0.000 0.329 102 A C -0.100 177.312 177.584 -0.287 0.000 1.122 102 A CA -0.256 51.381 52.037 -0.667 0.000 0.850 102 A CB 0.613 18.870 19.000 -1.238 0.000 1.207 102 A HN 0.137 nan 8.150 nan 0.000 0.495 103 T N 0.523 114.979 114.554 -0.163 0.000 2.815 103 T HA 0.684 5.027 4.350 -0.013 0.000 0.289 103 T C 0.024 174.695 174.700 -0.049 0.000 1.000 103 T CA 0.507 62.559 62.100 -0.080 0.000 0.958 103 T CB 0.924 69.770 68.868 -0.037 0.000 0.944 103 T HN 2.185 nan 8.240 nan 0.000 0.442 104 G N 1.859 110.632 108.800 -0.044 0.000 2.515 104 G HA2 0.427 4.379 3.960 -0.013 0.000 0.686 104 G HA3 0.427 4.379 3.960 -0.013 0.000 0.686 104 G C 0.147 175.034 174.900 -0.021 0.000 1.274 104 G CA -0.303 44.785 45.100 -0.020 0.000 0.874 104 G HN 1.717 nan 8.290 nan 0.000 0.631 105 A N -0.424 122.392 122.820 -0.006 0.000 2.550 105 A HA 0.095 4.407 4.320 -0.013 0.000 0.298 105 A C 1.496 179.078 177.584 -0.005 0.000 1.485 105 A CA 1.770 53.807 52.037 0.000 0.000 0.780 105 A CB -1.848 17.159 19.000 0.010 0.000 1.045 105 A HN 2.538 nan 8.150 nan 0.000 0.423 106 L N -3.767 117.450 121.223 -0.011 0.000 3.717 106 L HA -0.264 4.068 4.340 -0.013 0.000 0.414 106 L C 1.540 178.395 176.870 -0.025 0.000 1.228 106 L CA 0.723 55.557 54.840 -0.010 0.000 0.918 106 L CB -2.059 40.003 42.059 0.005 0.000 1.865 106 L HN 2.345 nan 8.230 nan 0.000 0.922 107 G N -1.699 107.072 108.800 -0.047 0.000 2.148 107 G HA2 0.055 4.007 3.960 -0.013 0.000 0.254 107 G HA3 0.055 4.007 3.960 -0.013 0.000 0.254 107 G C 1.127 175.992 174.900 -0.058 0.000 0.981 107 G CA 0.663 45.715 45.100 -0.081 0.000 0.670 107 G HN 1.865 nan 8.290 nan 0.000 0.528 108 G N -1.893 106.895 108.800 -0.020 0.000 2.231 108 G HA2 0.126 4.079 3.960 -0.013 0.000 0.206 108 G HA3 0.126 4.079 3.960 -0.013 0.000 0.206 108 G C 1.937 176.861 174.900 0.041 0.000 0.996 108 G CA 1.056 46.179 45.100 0.037 0.000 0.645 108 G HN 1.828 nan 8.290 nan 0.000 0.498 109 G N 1.092 109.900 108.800 0.013 0.000 2.418 109 G HA2 0.196 4.148 3.960 -0.013 0.000 0.217 109 G HA3 0.196 4.148 3.960 -0.013 0.000 0.217 109 G C 1.928 176.844 174.900 0.026 0.000 1.158 109 G CA 2.491 47.602 45.100 0.017 0.000 0.771 109 G HN 1.592 nan 8.290 nan 0.000 0.545 110 A N -0.082 122.751 122.820 0.021 0.000 2.172 110 A HA 0.293 4.605 4.320 -0.013 0.000 0.216 110 A C 2.120 179.720 177.584 0.026 0.000 1.154 110 A CA 0.756 52.805 52.037 0.020 0.000 0.701 110 A CB -0.163 18.846 19.000 0.016 0.000 0.789 110 A HN 0.381 nan 8.150 nan 0.000 0.465 111 L N -0.937 120.308 121.223 0.035 0.000 2.664 111 L HA 0.089 4.421 4.340 -0.013 0.000 0.233 111 L C 1.314 178.216 176.870 0.052 0.000 1.113 111 L CA 0.939 55.804 54.840 0.042 0.000 0.896 111 L CB 0.263 42.349 42.059 0.047 0.000 1.163 111 L HN 0.432 nan 8.230 nan 0.000 0.497 112 T N -4.612 109.978 114.554 0.059 0.000 3.252 112 T HA 0.198 4.541 4.350 -0.013 0.000 0.286 112 T C 0.427 175.172 174.700 0.075 0.000 1.013 112 T CA -0.405 61.740 62.100 0.076 0.000 0.914 112 T CB 0.047 68.975 68.868 0.100 0.000 1.131 112 T HN 0.078 nan 8.240 nan 0.000 0.529 113 Q N 2.286 122.119 119.800 0.054 0.000 2.286 113 Q HA 0.419 4.751 4.340 -0.013 0.000 0.265 113 Q C -0.316 175.713 176.000 0.049 0.000 1.080 113 Q CA -0.427 55.403 55.803 0.045 0.000 0.906 113 Q CB 0.855 29.607 28.738 0.022 0.000 1.227 113 Q HN 0.545 nan 8.270 nan 0.000 0.409 114 V N 0.626 120.579 119.914 0.066 0.000 2.444 114 V HA 0.442 4.554 4.120 -0.013 0.000 0.294 114 V C -0.150 175.979 176.094 0.058 0.000 1.022 114 V CA -1.213 61.127 62.300 0.068 0.000 0.850 114 V CB 1.482 33.359 31.823 0.091 0.000 0.992 114 V HN 0.595 nan 8.190 nan 0.000 0.426 115 N N 4.133 122.855 118.700 0.038 0.000 2.424 115 N HA 0.374 5.106 4.740 -0.013 0.000 0.257 115 N C -2.661 172.877 175.510 0.046 0.000 1.250 115 N CA -1.120 51.946 53.050 0.026 0.000 0.946 115 N CB 0.916 39.412 38.487 0.015 0.000 1.175 115 N HN 0.438 nan 8.380 nan 0.000 0.477 116 P HA 0.004 nan 4.420 nan 0.000 0.264 116 P C 0.745 178.069 177.300 0.040 0.000 1.183 116 P CA 0.798 63.929 63.100 0.052 0.000 0.763 116 P CB 0.197 31.922 31.700 0.041 0.000 0.807 117 G N 1.399 110.224 108.800 0.042 0.000 2.176 117 G HA2 -0.213 3.740 3.960 -0.013 0.000 0.253 117 G HA3 -0.213 3.740 3.960 -0.013 0.000 0.253 117 G C -0.048 174.873 174.900 0.035 0.000 0.979 117 G CA -0.187 44.934 45.100 0.034 0.000 0.641 117 G HN 0.559 nan 8.290 nan 0.000 0.530 118 E N 0.167 120.392 120.200 0.042 0.000 2.249 118 E HA 0.630 4.972 4.350 -0.013 0.000 0.263 118 E C 0.093 176.723 176.600 0.051 0.000 0.950 118 E CA -0.504 55.921 56.400 0.042 0.000 0.827 118 E CB 1.347 31.071 29.700 0.041 0.000 1.220 118 E HN 0.618 nan 8.360 nan 0.000 0.411 119 E N -0.197 120.032 120.200 0.048 0.000 2.446 119 E HA 0.670 5.012 4.350 -0.013 0.000 0.276 119 E C -1.180 175.450 176.600 0.052 0.000 0.969 119 E CA -0.831 55.601 56.400 0.054 0.000 0.800 119 E CB 2.460 32.189 29.700 0.047 0.000 1.341 119 E HN 0.326 nan 8.360 nan 0.000 0.460 120 T N -0.272 114.317 114.554 0.059 0.000 2.840 120 T HA 0.450 4.792 4.350 -0.013 0.000 0.317 120 T C -1.618 173.118 174.700 0.060 0.000 1.401 120 T CA -0.455 61.678 62.100 0.056 0.000 1.028 120 T CB 2.045 70.952 68.868 0.064 0.000 1.317 120 T HN 0.486 nan 8.240 nan 0.000 0.495 121 T N 3.372 117.956 114.554 0.051 0.000 2.840 121 T HA 0.630 4.972 4.350 -0.013 0.000 0.287 121 T C -1.166 173.566 174.700 0.053 0.000 0.991 121 T CA -0.479 61.650 62.100 0.049 0.000 0.964 121 T CB 1.121 70.006 68.868 0.028 0.000 0.954 121 T HN 0.529 nan 8.240 nan 0.000 0.438 122 L N 3.386 124.653 121.223 0.073 0.000 2.317 122 L HA 0.767 5.099 4.340 -0.013 0.000 0.281 122 L C -0.238 176.671 176.870 0.065 0.000 1.024 122 L CA -0.580 54.313 54.840 0.088 0.000 0.810 122 L CB 1.325 43.470 42.059 0.143 0.000 1.240 122 L HN 0.594 nan 8.230 nan 0.000 0.427 123 R N 4.371 124.910 120.500 0.065 0.000 2.621 123 R HA 0.696 5.028 4.340 -0.013 0.000 0.292 123 R C -1.826 174.548 176.300 0.123 0.000 0.969 123 R CA -0.563 55.554 56.100 0.029 0.000 0.887 123 R CB 1.288 31.586 30.300 -0.003 0.000 1.180 123 R HN 0.658 nan 8.270 nan 0.000 0.450 124 F N 0.556 120.485 119.950 -0.035 0.000 2.613 124 F HA 0.522 5.041 4.527 -0.013 0.000 0.310 124 F C -1.426 174.348 175.800 -0.045 0.000 1.085 124 F CA -1.210 56.763 58.000 -0.045 0.000 0.945 124 F CB 1.430 40.344 39.000 -0.144 0.000 1.298 124 F HN 0.305 nan 8.300 nan 0.000 0.455 125 K N 2.020 122.460 120.400 0.066 0.000 2.201 125 K HA 0.723 5.035 4.320 -0.013 0.000 0.278 125 K C -0.608 175.934 176.600 -0.097 0.000 1.027 125 K CA -0.710 55.417 56.287 -0.266 0.000 0.909 125 K CB 1.449 33.768 32.500 -0.302 0.000 1.062 125 K HN 0.947 nan 8.250 nan 0.000 0.465 126 A N 3.659 126.339 122.820 -0.233 0.000 3.015 126 A HA 0.097 4.409 4.320 -0.013 0.000 0.293 126 A C 0.894 178.431 177.584 -0.079 0.000 1.572 126 A CA -0.432 51.556 52.037 -0.081 0.000 1.274 126 A CB -0.604 18.322 19.000 -0.124 0.000 1.156 126 A HN 0.891 nan 8.150 nan 0.000 0.562 127 T N -1.606 112.915 114.554 -0.055 0.000 3.113 127 T HA 0.142 4.484 4.350 -0.013 0.000 0.256 127 T C 0.550 175.255 174.700 0.010 0.000 1.131 127 T CA 0.682 62.759 62.100 -0.039 0.000 1.074 127 T CB -0.233 68.618 68.868 -0.029 0.000 0.944 127 T HN 0.498 nan 8.240 nan 0.000 0.516 128 K N 2.349 122.769 120.400 0.033 0.000 2.471 128 K HA 0.446 4.758 4.320 -0.013 0.000 0.252 128 K C -3.154 173.593 176.600 0.245 0.000 0.938 128 K CA -2.357 54.010 56.287 0.133 0.000 0.796 128 K CB 2.402 35.017 32.500 0.191 0.000 1.161 128 K HN 0.022 nan 8.250 nan 0.000 0.425 129 P HA 0.303 nan 4.420 nan 0.000 0.280 129 P C -0.278 177.082 177.300 0.101 0.000 1.244 129 P CA -0.046 63.197 63.100 0.239 0.000 0.784 129 P CB 1.496 33.329 31.700 0.221 0.000 0.913 130 G N 1.017 109.800 108.800 -0.029 0.000 2.337 130 G HA2 0.358 4.311 3.960 -0.013 0.000 0.298 130 G HA3 0.358 4.311 3.960 -0.013 0.000 0.298 130 G C -1.173 173.356 174.900 -0.618 0.000 1.335 130 G CA -0.462 44.080 45.100 -0.930 0.000 0.875 130 G HN 0.469 nan 8.290 nan 0.000 0.579 131 V N -1.940 117.478 119.914 -0.827 0.000 2.539 131 V HA 0.927 5.039 4.120 -0.013 0.000 0.292 131 V C -0.566 175.225 176.094 -0.505 0.000 1.045 131 V CA -0.920 61.164 62.300 -0.359 0.000 0.945 131 V CB 0.891 32.586 31.823 -0.214 0.000 0.993 131 V HN 0.731 nan 8.190 nan 0.000 0.464 132 F N 1.411 121.322 119.950 -0.065 0.000 2.588 132 F HA 0.654 5.174 4.527 -0.013 0.000 0.310 132 F C 0.056 175.818 175.800 -0.064 0.000 1.082 132 F CA -1.014 56.983 58.000 -0.004 0.000 0.929 132 F CB 2.143 41.185 39.000 0.071 0.000 1.254 132 F HN 0.403 nan 8.300 nan 0.000 0.455 133 V N 2.658 122.601 119.914 0.049 0.000 2.715 133 V HA 0.121 4.233 4.120 -0.013 0.000 0.299 133 V C -0.709 175.210 176.094 -0.290 0.000 1.054 133 V CA -0.261 61.907 62.300 -0.219 0.000 1.077 133 V CB 0.522 32.133 31.823 -0.354 0.000 0.972 133 V HN 0.632 nan 8.190 nan 0.000 0.484 134 Y N 3.068 123.185 120.300 -0.306 0.000 2.468 134 Y HA 0.881 5.423 4.550 -0.013 0.000 0.342 134 Y C -0.444 175.264 175.900 -0.319 0.000 1.021 134 Y CA -1.422 56.359 58.100 -0.533 0.000 1.079 134 Y CB 1.354 39.231 38.460 -0.972 0.000 1.226 134 Y HN 0.861 nan 8.280 nan 0.000 0.460 135 H N -0.060 118.961 119.070 -0.082 0.000 3.014 135 H HA 0.485 5.034 4.556 -0.013 0.000 0.337 135 H C -1.430 174.031 175.328 0.222 0.000 1.320 135 H CA -1.551 54.572 56.048 0.125 0.000 1.128 135 H CB 0.683 30.474 29.762 0.048 0.000 1.862 135 H HN 1.128 nan 8.280 nan 0.000 0.536 136 C N 1.685 121.308 119.300 0.539 0.000 2.657 136 C HA 0.770 5.222 4.460 -0.013 0.000 0.404 136 C C 0.676 175.867 174.990 0.335 0.000 1.291 136 C CA 0.696 59.940 59.018 0.377 0.000 2.218 136 C CB -0.946 26.980 27.740 0.311 0.000 2.687 136 C HN 1.029 nan 8.230 nan 0.000 0.634 137 A N 6.157 129.072 122.820 0.159 0.000 3.277 137 A HA 0.526 4.838 4.320 -0.013 0.000 0.281 137 A C -2.989 174.600 177.584 0.009 0.000 1.179 137 A CA -0.633 51.484 52.037 0.134 0.000 0.879 137 A CB 0.230 19.343 19.000 0.187 0.000 1.374 137 A HN 0.718 nan 8.150 nan 0.000 0.590 138 P HA 0.306 nan 4.420 nan 0.000 0.285 138 P C -0.121 177.135 177.300 -0.072 0.000 1.259 138 P CA -0.188 62.826 63.100 -0.142 0.000 0.794 138 P CB 0.827 32.330 31.700 -0.329 0.000 0.940 139 E N 2.302 122.481 120.200 -0.034 0.000 2.529 139 E HA 0.157 4.500 4.350 -0.013 0.000 0.259 139 E C 1.142 177.739 176.600 -0.005 0.000 0.966 139 E CA 1.090 57.486 56.400 -0.005 0.000 0.937 139 E CB -0.632 29.067 29.700 -0.003 0.000 0.923 139 E HN 0.782 nan 8.360 nan 0.000 0.468 140 G N 4.354 113.168 108.800 0.024 0.000 2.234 140 G HA2 -0.238 3.715 3.960 -0.013 0.000 0.260 140 G HA3 -0.238 3.715 3.960 -0.013 0.000 0.260 140 G C 0.548 175.501 174.900 0.087 0.000 0.987 140 G CA 0.526 45.651 45.100 0.041 0.000 0.625 140 G HN 0.525 nan 8.290 nan 0.000 0.532 141 M N 0.606 120.261 119.600 0.093 0.000 2.625 141 M HA 0.306 4.779 4.480 -0.013 0.000 0.396 141 M C 1.880 178.350 176.300 0.282 0.000 1.174 141 M CA 0.047 55.490 55.300 0.240 0.000 0.898 141 M CB 0.430 33.169 32.600 0.233 0.000 1.450 141 M HN 0.051 nan 8.290 nan 0.000 0.522 142 V N 2.547 122.564 119.914 0.171 0.000 2.233 142 V HA -0.166 3.946 4.120 -0.013 0.000 0.247 142 V C -0.256 175.962 176.094 0.207 0.000 1.050 142 V CA 2.302 64.695 62.300 0.156 0.000 1.010 142 V CB -1.824 30.075 31.823 0.126 0.000 0.637 142 V HN 0.262 nan 8.190 nan 0.000 0.444 143 P HA -0.183 nan 4.420 nan 0.000 0.221 143 P C 1.413 178.876 177.300 0.271 0.000 1.150 143 P CA 1.517 64.710 63.100 0.153 0.000 0.800 143 P CB -0.165 31.577 31.700 0.069 0.000 0.787 144 W N 1.458 122.863 121.300 0.174 0.000 2.355 144 W HA -0.164 4.488 4.660 -0.013 0.000 0.309 144 W C 2.444 179.094 176.519 0.217 0.000 1.206 144 W CA 1.569 59.041 57.345 0.213 0.000 1.284 144 W CB -1.354 28.325 29.460 0.365 0.000 1.145 144 W HN 0.097 nan 8.180 nan 0.000 0.502 145 H N -1.364 117.757 119.070 0.086 0.000 2.326 145 H HA -0.135 4.414 4.556 -0.013 0.000 0.301 145 H C 2.212 177.528 175.328 -0.021 0.000 1.081 145 H CA 1.995 57.986 56.048 -0.095 0.000 1.334 145 H CB -0.477 29.288 29.762 0.004 0.000 1.385 145 H HN -0.022 nan 8.280 nan 0.000 0.504 146 V N 0.990 121.008 119.914 0.173 0.000 2.343 146 V HA -0.215 3.897 4.120 -0.013 0.000 0.247 146 V C 2.606 178.724 176.094 0.040 0.000 1.051 146 V CA 2.237 64.583 62.300 0.078 0.000 1.036 146 V CB -0.674 31.131 31.823 -0.029 0.000 0.654 146 V HN 0.622 nan 8.190 nan 0.000 0.451 147 T N -3.593 111.015 114.554 0.090 0.000 3.148 147 T HA 0.018 4.360 4.350 -0.013 0.000 0.253 147 T C 1.437 176.238 174.700 0.168 0.000 1.134 147 T CA 0.930 63.104 62.100 0.123 0.000 1.051 147 T CB 0.027 69.064 68.868 0.283 0.000 0.959 147 T HN 0.324 nan 8.240 nan 0.000 0.525 148 S N 0.520 116.274 115.700 0.090 0.000 2.605 148 S HA 0.483 4.945 4.470 -0.013 0.000 0.217 148 S C 1.641 176.325 174.600 0.140 0.000 0.958 148 S CA 0.135 58.397 58.200 0.104 0.000 0.919 148 S CB -0.000 63.070 63.200 -0.216 0.000 0.780 148 S HN 0.932 nan 8.310 nan 0.000 0.507 149 G N 1.399 110.233 108.800 0.056 0.000 2.168 149 G HA2 -0.217 3.735 3.960 -0.013 0.000 0.197 149 G HA3 -0.217 3.735 3.960 -0.013 0.000 0.197 149 G C 0.158 175.067 174.900 0.016 0.000 0.997 149 G CA -0.143 44.972 45.100 0.025 0.000 0.658 149 G HN 0.452 nan 8.290 nan 0.000 0.513 150 M N 1.778 121.381 119.600 0.005 0.000 3.396 150 M HA 0.428 4.900 4.480 -0.013 0.000 0.255 150 M C 0.194 176.681 176.300 0.311 0.000 1.398 150 M CA 0.045 55.345 55.300 -0.001 0.000 1.554 150 M CB -0.543 31.964 32.600 -0.155 0.000 1.070 150 M HN 0.569 nan 8.290 nan 0.000 0.587 151 N N -0.027 118.865 118.700 0.320 0.000 2.859 151 N HA 0.852 5.584 4.740 -0.013 0.000 0.250 151 N C -0.847 174.610 175.510 -0.088 0.000 1.341 151 N CA -0.894 52.260 53.050 0.174 0.000 0.881 151 N CB 1.239 39.764 38.487 0.063 0.000 1.516 151 N HN 0.194 nan 8.380 nan 0.000 0.503 152 G N -0.791 107.600 108.800 -0.681 0.000 2.694 152 G HA2 0.895 4.847 3.960 -0.013 0.000 0.246 152 G HA3 0.895 4.847 3.960 -0.013 0.000 0.246 152 G C -1.778 172.537 174.900 -0.975 0.000 1.205 152 G CA -0.250 44.378 45.100 -0.787 0.000 0.891 152 G HN 1.094 nan 8.290 nan 0.000 0.515 153 A N -1.119 121.170 122.820 -0.886 0.000 2.609 153 A HA 0.812 5.125 4.320 -0.013 0.000 0.291 153 A C -1.783 175.736 177.584 -0.108 0.000 1.096 153 A CA -0.429 51.326 52.037 -0.471 0.000 0.684 153 A CB 1.588 20.285 19.000 -0.506 0.000 1.282 153 A HN 1.624 nan 8.150 nan 0.000 0.412 154 I N 0.534 121.145 120.570 0.068 0.000 2.582 154 I HA 0.670 4.833 4.170 -0.013 0.000 0.292 154 I C -0.902 175.279 176.117 0.107 0.000 1.066 154 I CA -0.901 60.472 61.300 0.121 0.000 1.053 154 I CB 1.664 39.831 38.000 0.279 0.000 1.241 154 I HN 0.844 nan 8.210 nan 0.000 0.421 155 M N 8.163 127.776 119.600 0.021 0.000 2.205 155 M HA 0.504 4.976 4.480 -0.013 0.000 0.344 155 M C -1.765 174.581 176.300 0.077 0.000 1.085 155 M CA -0.597 54.734 55.300 0.052 0.000 1.001 155 M CB 1.352 33.928 32.600 -0.039 0.000 1.626 155 M HN 0.418 nan 8.290 nan 0.000 0.442 156 V N 7.107 127.133 119.914 0.186 0.000 2.294 156 V HA 0.333 4.446 4.120 -0.013 0.000 0.272 156 V C -0.097 176.102 176.094 0.176 0.000 1.027 156 V CA -0.604 61.784 62.300 0.146 0.000 0.823 156 V CB 0.720 32.669 31.823 0.210 0.000 1.030 156 V HN 0.831 nan 8.190 nan 0.000 0.457 157 L N 7.175 128.393 121.223 -0.009 0.000 2.371 157 L HA 0.375 4.708 4.340 -0.013 0.000 0.272 157 L C -2.054 174.869 176.870 0.087 0.000 1.124 157 L CA -1.665 53.160 54.840 -0.026 0.000 0.816 157 L CB 1.226 43.134 42.059 -0.252 0.000 1.129 157 L HN 0.374 nan 8.230 nan 0.000 0.448 158 P HA 0.022 nan 4.420 nan 0.000 0.265 158 P C 0.061 177.458 177.300 0.162 0.000 1.187 158 P CA 0.032 63.188 63.100 0.093 0.000 0.766 158 P CB 0.456 32.164 31.700 0.014 0.000 0.820 159 R N 1.441 122.019 120.500 0.129 0.000 2.159 159 R HA -0.164 4.168 4.340 -0.013 0.000 0.237 159 R C 0.862 177.173 176.300 0.018 0.000 1.131 159 R CA 1.450 57.595 56.100 0.075 0.000 0.982 159 R CB -0.300 30.004 30.300 0.007 0.000 0.868 159 R HN 0.527 nan 8.270 nan 0.000 0.453 160 D N -0.288 120.120 120.400 0.014 0.000 2.491 160 D HA 0.150 4.782 4.640 -0.013 0.000 0.228 160 D C 0.272 176.557 176.300 -0.026 0.000 1.183 160 D CA 0.502 54.492 54.000 -0.016 0.000 0.827 160 D CB 0.162 40.949 40.800 -0.023 0.000 0.989 160 D HN 0.319 nan 8.370 nan 0.000 0.494 161 G N 0.002 108.800 108.800 -0.004 0.000 2.698 161 G HA2 -0.247 3.706 3.960 -0.013 0.000 0.233 161 G HA3 -0.247 3.706 3.960 -0.013 0.000 0.233 161 G C -0.371 174.439 174.900 -0.151 0.000 1.352 161 G CA -0.314 44.750 45.100 -0.061 0.000 0.879 161 G HN 0.281 nan 8.290 nan 0.000 0.567 162 L N 0.360 121.456 121.223 -0.211 0.000 2.418 162 L HA 0.588 4.921 4.340 -0.013 0.000 0.265 162 L C 0.513 177.288 176.870 -0.158 0.000 1.143 162 L CA -0.576 54.091 54.840 -0.289 0.000 0.809 162 L CB 1.065 42.929 42.059 -0.325 0.000 1.124 162 L HN 0.442 nan 8.230 nan 0.000 0.456 163 K N 1.093 121.445 120.400 -0.080 0.000 2.426 163 K HA 0.344 4.657 4.320 -0.013 0.000 0.251 163 K C -1.030 175.559 176.600 -0.020 0.000 0.941 163 K CA -0.810 55.444 56.287 -0.055 0.000 0.808 163 K CB 2.230 34.725 32.500 -0.008 0.000 1.265 163 K HN 0.597 nan 8.250 nan 0.000 0.432 164 D N 0.026 120.319 120.400 -0.179 0.000 2.447 164 D HA -0.037 4.595 4.640 -0.013 0.000 0.265 164 D C 0.958 177.215 176.300 -0.072 0.000 1.250 164 D CA -0.172 53.677 54.000 -0.252 0.000 1.046 164 D CB 0.471 41.013 40.800 -0.431 0.000 1.095 164 D HN 0.496 nan 8.370 nan 0.000 0.555 165 E N -0.009 120.166 120.200 -0.043 0.000 2.409 165 E HA -0.210 4.132 4.350 -0.013 0.000 0.198 165 E C 0.705 177.304 176.600 -0.003 0.000 1.024 165 E CA 1.015 57.411 56.400 -0.006 0.000 0.861 165 E CB -0.251 29.448 29.700 -0.002 0.000 0.788 165 E HN 0.553 nan 8.360 nan 0.000 0.521 166 K N -0.304 120.087 120.400 -0.015 0.000 2.358 166 K HA 0.199 4.511 4.320 -0.013 0.000 0.197 166 K C 0.828 177.417 176.600 -0.018 0.000 1.025 166 K CA 0.399 56.678 56.287 -0.014 0.000 1.104 166 K CB 0.654 33.144 32.500 -0.016 0.000 0.855 166 K HN 0.274 nan 8.250 nan 0.000 0.531 167 G N 1.791 110.578 108.800 -0.023 0.000 2.157 167 G HA2 -0.295 3.657 3.960 -0.013 0.000 0.248 167 G HA3 -0.295 3.657 3.960 -0.013 0.000 0.248 167 G C -0.175 174.700 174.900 -0.042 0.000 0.979 167 G CA -0.036 45.052 45.100 -0.021 0.000 0.650 167 G HN 0.331 nan 8.290 nan 0.000 0.529 168 Q N 1.140 120.901 119.800 -0.066 0.000 2.260 168 Q HA 0.461 4.794 4.340 -0.013 0.000 0.242 168 Q C -2.020 173.909 176.000 -0.119 0.000 0.932 168 Q CA -1.756 53.998 55.803 -0.081 0.000 0.891 168 Q CB 1.285 29.974 28.738 -0.082 0.000 1.222 168 Q HN 0.228 nan 8.270 nan 0.000 0.453 169 P HA -0.074 nan 4.420 nan 0.000 0.264 169 P C -1.048 176.134 177.300 -0.196 0.000 1.183 169 P CA 0.673 63.698 63.100 -0.126 0.000 0.763 169 P CB 0.485 32.131 31.700 -0.089 0.000 0.807 170 L N 3.228 124.306 121.223 -0.241 0.000 2.325 170 L HA 0.408 4.740 4.340 -0.013 0.000 0.281 170 L C 0.307 177.120 176.870 -0.095 0.000 1.004 170 L CA -0.201 54.425 54.840 -0.357 0.000 0.823 170 L CB 1.879 43.488 42.059 -0.750 0.000 1.236 170 L HN 0.268 nan 8.230 nan 0.000 0.415 171 T N 1.768 116.373 114.554 0.086 0.000 2.809 171 T HA 0.430 4.772 4.350 -0.013 0.000 0.284 171 T C -0.736 174.147 174.700 0.304 0.000 0.992 171 T CA -0.467 61.686 62.100 0.088 0.000 0.957 171 T CB 0.699 69.554 68.868 -0.021 0.000 0.942 171 T HN 0.302 nan 8.240 nan 0.000 0.439 172 Y N 0.816 121.273 120.300 0.262 0.000 2.299 172 Y HA 0.520 5.062 4.550 -0.013 0.000 0.326 172 Y C 0.657 176.558 175.900 0.002 0.000 1.164 172 Y CA -1.052 57.085 58.100 0.061 0.000 1.234 172 Y CB 0.560 39.025 38.460 0.008 0.000 1.219 172 Y HN 0.436 nan 8.280 nan 0.000 0.497 173 D N 1.827 122.291 120.400 0.106 0.000 2.216 173 D HA 0.027 4.659 4.640 -0.013 0.000 0.208 173 D C -0.097 176.257 176.300 0.090 0.000 0.960 173 D CA 1.110 55.144 54.000 0.056 0.000 0.861 173 D CB 0.332 41.152 40.800 0.033 0.000 0.985 173 D HN 0.588 nan 8.370 nan 0.000 0.493 174 K N 0.108 120.576 120.400 0.113 0.000 2.435 174 K HA 0.630 4.943 4.320 -0.013 0.000 0.251 174 K C -0.890 175.694 176.600 -0.026 0.000 0.954 174 K CA -0.696 55.602 56.287 0.019 0.000 0.820 174 K CB 3.301 35.769 32.500 -0.054 0.000 1.292 174 K HN -0.113 nan 8.250 nan 0.000 0.436 175 I N 1.518 121.970 120.570 -0.196 0.000 2.619 175 I HA 0.423 4.585 4.170 -0.013 0.000 0.292 175 I C -1.820 174.057 176.117 -0.399 0.000 1.100 175 I CA -0.709 60.427 61.300 -0.274 0.000 1.043 175 I CB 1.213 39.059 38.000 -0.257 0.000 1.239 175 I HN 0.558 nan 8.210 nan 0.000 0.420 176 Y N 6.038 126.311 120.300 -0.045 0.000 2.524 176 Y HA 0.453 4.996 4.550 -0.012 0.000 0.344 176 Y C -1.140 174.747 175.900 -0.023 0.000 1.012 176 Y CA -0.557 57.487 58.100 -0.093 0.000 1.068 176 Y CB 1.770 40.112 38.460 -0.196 0.000 1.249 176 Y HN 0.434 nan 8.280 nan 0.000 0.468 177 Y N 2.046 122.346 120.300 0.001 0.000 2.345 177 Y HA 0.649 5.191 4.550 -0.012 0.000 0.331 177 Y C -1.471 174.335 175.900 -0.158 0.000 0.959 177 Y CA -1.849 56.211 58.100 -0.066 0.000 1.204 177 Y CB 0.766 39.199 38.460 -0.044 0.000 1.135 177 Y HN 0.341 nan 8.280 nan 0.000 0.477 178 V N 6.554 126.204 119.914 -0.439 0.000 2.318 178 V HA 0.513 4.626 4.120 -0.013 0.000 0.271 178 V C 0.616 176.144 176.094 -0.943 0.000 1.030 178 V CA -0.431 61.409 62.300 -0.766 0.000 0.844 178 V CB 0.958 32.279 31.823 -0.836 0.000 1.015 178 V HN 0.989 nan 8.190 nan 0.000 0.460 179 G N 3.654 111.876 108.800 -0.963 0.000 2.325 179 G HA2 0.512 4.464 3.960 -0.013 0.000 0.298 179 G HA3 0.512 4.464 3.960 -0.013 0.000 0.298 179 G C -0.450 174.263 174.900 -0.312 0.000 1.134 179 G CA -0.291 44.440 45.100 -0.615 0.000 0.876 179 G HN 0.732 nan 8.290 nan 0.000 0.452 180 E N 1.487 121.596 120.200 -0.151 0.000 2.151 180 E HA 0.431 4.773 4.350 -0.013 0.000 0.275 180 E C -0.826 175.756 176.600 -0.031 0.000 0.936 180 E CA -0.749 55.692 56.400 0.069 0.000 0.777 180 E CB 1.332 31.214 29.700 0.304 0.000 1.108 180 E HN 0.327 nan 8.360 nan 0.000 0.401 181 Q N 3.760 123.490 119.800 -0.117 0.000 2.325 181 Q HA 0.200 4.532 4.340 -0.013 0.000 0.270 181 Q C -1.699 174.050 176.000 -0.419 0.000 1.020 181 Q CA -0.818 54.787 55.803 -0.329 0.000 0.785 181 Q CB 1.283 29.698 28.738 -0.539 0.000 1.259 181 Q HN 0.566 nan 8.270 nan 0.000 0.452 182 D N 3.463 123.653 120.400 -0.350 0.000 2.295 182 D HA 0.251 4.883 4.640 -0.013 0.000 0.248 182 D C -0.782 175.239 176.300 -0.465 0.000 1.154 182 D CA -0.084 53.710 54.000 -0.344 0.000 0.857 182 D CB 0.369 41.064 40.800 -0.174 0.000 1.117 182 D HN 0.227 nan 8.370 nan 0.000 0.468 183 F N 0.990 120.784 119.950 -0.260 0.000 2.507 183 F HA 0.361 4.879 4.527 -0.014 0.000 0.327 183 F C -0.310 175.249 175.800 -0.402 0.000 1.068 183 F CA -1.041 56.859 58.000 -0.166 0.000 0.965 183 F CB 1.507 40.435 39.000 -0.120 0.000 1.192 183 F HN 0.192 nan 8.300 nan 0.000 0.476 184 Y N 1.419 121.884 120.300 0.275 0.000 2.748 184 Y HA 0.430 4.973 4.550 -0.012 0.000 0.359 184 Y C -0.523 175.476 175.900 0.165 0.000 1.030 184 Y CA -0.960 57.252 58.100 0.187 0.000 1.169 184 Y CB 0.727 39.267 38.460 0.133 0.000 1.127 184 Y HN 0.145 nan 8.280 nan 0.000 0.644 185 V N 4.256 124.298 119.914 0.213 0.000 2.479 185 V HA 0.158 4.270 4.120 -0.013 0.000 0.281 185 V C -2.035 174.224 176.094 0.276 0.000 1.031 185 V CA -1.759 60.624 62.300 0.139 0.000 1.038 185 V CB 0.534 32.259 31.823 -0.164 0.000 0.981 185 V HN 0.373 nan 8.190 nan 0.000 0.478 186 P HA 0.282 nan 4.420 nan 0.000 0.271 186 P C -0.569 176.931 177.300 0.335 0.000 1.216 186 P CA -0.177 63.097 63.100 0.290 0.000 0.776 186 P CB 0.624 32.505 31.700 0.302 0.000 0.881 187 K N 1.680 122.226 120.400 0.243 0.000 2.259 187 K HA 0.333 4.645 4.320 -0.013 0.000 0.249 187 K C -0.159 176.499 176.600 0.097 0.000 0.942 187 K CA -0.821 55.565 56.287 0.165 0.000 0.816 187 K CB 1.186 33.753 32.500 0.112 0.000 1.155 187 K HN 0.453 nan 8.250 nan 0.000 0.428 188 D N 0.214 120.641 120.400 0.045 0.000 2.440 188 D HA 0.002 4.634 4.640 -0.013 0.000 0.269 188 D C 0.656 176.960 176.300 0.008 0.000 1.249 188 D CA -0.203 53.811 54.000 0.023 0.000 1.055 188 D CB 0.408 41.207 40.800 -0.000 0.000 1.104 188 D HN 0.499 nan 8.370 nan 0.000 0.561 189 E N -0.744 119.456 120.200 0.001 0.000 2.070 189 E HA -0.224 4.118 4.350 -0.013 0.000 0.197 189 E C 1.914 178.505 176.600 -0.015 0.000 1.004 189 E CA 1.585 57.982 56.400 -0.004 0.000 0.805 189 E CB -0.305 29.392 29.700 -0.004 0.000 0.744 189 E HN 0.546 nan 8.360 nan 0.000 0.451 190 A N -0.221 122.584 122.820 -0.025 0.000 2.167 190 A HA 0.193 4.505 4.320 -0.013 0.000 0.214 190 A C 1.816 179.366 177.584 -0.057 0.000 1.151 190 A CA 1.080 53.094 52.037 -0.037 0.000 0.735 190 A CB -0.077 18.899 19.000 -0.039 0.000 0.802 190 A HN 0.390 nan 8.150 nan 0.000 0.467 191 G N -1.070 107.692 108.800 -0.062 0.000 2.179 191 G HA2 -0.214 3.738 3.960 -0.013 0.000 0.220 191 G HA3 -0.214 3.738 3.960 -0.013 0.000 0.220 191 G C -0.071 174.711 174.900 -0.197 0.000 0.990 191 G CA 0.029 45.071 45.100 -0.098 0.000 0.646 191 G HN 0.586 nan 8.290 nan 0.000 0.517 192 N N -0.137 118.462 118.700 -0.169 0.000 2.503 192 N HA 0.504 5.236 4.740 -0.013 0.000 0.267 192 N C -0.120 175.303 175.510 -0.145 0.000 1.214 192 N CA -0.401 52.508 53.050 -0.236 0.000 0.959 192 N CB 0.379 38.796 38.487 -0.118 0.000 1.142 192 N HN 0.159 nan 8.380 nan 0.000 0.455 193 Y N 1.080 121.404 120.300 0.039 0.000 2.526 193 Y HA 0.059 4.600 4.550 -0.014 0.000 0.330 193 Y C 0.936 176.859 175.900 0.039 0.000 1.156 193 Y CA 0.206 58.346 58.100 0.067 0.000 1.419 193 Y CB 0.274 38.782 38.460 0.081 0.000 1.250 193 Y HN 0.172 nan 8.280 nan 0.000 0.540 194 K N 3.863 124.396 120.400 0.222 0.000 2.118 194 K HA 0.375 4.687 4.320 -0.013 0.000 0.267 194 K C -0.544 175.998 176.600 -0.098 0.000 0.991 194 K CA -0.896 55.398 56.287 0.011 0.000 0.916 194 K CB 1.159 33.656 32.500 -0.005 0.000 1.041 194 K HN 0.588 nan 8.250 nan 0.000 0.455 195 K N 2.315 122.496 120.400 -0.366 0.000 2.207 195 K HA 0.385 4.698 4.320 -0.013 0.000 0.255 195 K C -1.062 175.207 176.600 -0.552 0.000 0.941 195 K CA -0.755 55.381 56.287 -0.251 0.000 0.825 195 K CB 1.226 33.664 32.500 -0.102 0.000 1.119 195 K HN 0.378 nan 8.250 nan 0.000 0.430 196 Y N 0.275 120.620 120.300 0.075 0.000 2.477 196 Y HA 0.172 4.714 4.550 -0.013 0.000 0.347 196 Y C 0.992 176.904 175.900 0.021 0.000 0.981 196 Y CA -0.801 57.327 58.100 0.047 0.000 1.033 196 Y CB 2.138 40.628 38.460 0.050 0.000 1.245 196 Y HN 0.629 nan 8.280 nan 0.000 0.455 197 E N 0.712 120.998 120.200 0.144 0.000 2.318 197 E HA 0.038 4.380 4.350 -0.013 0.000 0.193 197 E C 0.033 176.651 176.600 0.030 0.000 0.998 197 E CA 0.909 57.350 56.400 0.068 0.000 0.859 197 E CB 0.552 30.283 29.700 0.051 0.000 0.812 197 E HN 0.729 nan 8.360 nan 0.000 0.492 198 T N -3.285 111.294 114.554 0.041 0.000 2.821 198 T HA 0.243 4.586 4.350 -0.013 0.000 0.306 198 T C -2.579 172.138 174.700 0.028 0.000 1.313 198 T CA -1.714 60.388 62.100 0.002 0.000 1.012 198 T CB 1.965 70.847 68.868 0.024 0.000 1.298 198 T HN -0.373 nan 8.240 nan 0.000 0.502 199 P HA -0.033 nan 4.420 nan 0.000 0.213 199 P C 1.882 179.262 177.300 0.133 0.000 1.170 199 P CA 1.947 65.171 63.100 0.206 0.000 0.902 199 P CB -0.541 31.310 31.700 0.252 0.000 0.789 200 G N -0.157 108.684 108.800 0.069 0.000 2.442 200 G HA2 -0.277 3.675 3.960 -0.013 0.000 0.219 200 G HA3 -0.277 3.675 3.960 -0.013 0.000 0.219 200 G C 1.466 176.367 174.900 0.003 0.000 1.141 200 G CA 0.732 45.834 45.100 0.004 0.000 0.763 200 G HN 0.321 nan 8.290 nan 0.000 0.554 201 E N 0.298 120.518 120.200 0.033 0.000 2.204 201 E HA 0.039 4.381 4.350 -0.013 0.000 0.194 201 E C 2.735 179.354 176.600 0.032 0.000 0.989 201 E CA 0.562 56.999 56.400 0.062 0.000 0.824 201 E CB -0.065 29.701 29.700 0.109 0.000 0.756 201 E HN 0.454 nan 8.360 nan 0.000 0.477 202 A N 0.199 122.978 122.820 -0.068 0.000 2.123 202 A HA -0.107 4.205 4.320 -0.013 0.000 0.214 202 A C 1.775 179.082 177.584 -0.461 0.000 1.152 202 A CA 0.353 52.141 52.037 -0.414 0.000 0.728 202 A CB -0.313 18.551 19.000 -0.228 0.000 0.814 202 A HN 0.304 nan 8.150 nan 0.000 0.464 203 Y N 1.015 121.021 120.300 -0.489 0.000 2.163 203 Y HA -0.135 4.408 4.550 -0.013 0.000 0.288 203 Y C 2.193 177.789 175.900 -0.506 0.000 1.136 203 Y CA 1.975 59.636 58.100 -0.731 0.000 1.147 203 Y CB -0.013 38.000 38.460 -0.744 0.000 0.987 203 Y HN 0.318 nan 8.280 nan 0.000 0.509 204 E N 0.030 119.966 120.200 -0.439 0.000 2.106 204 E HA -0.173 4.169 4.350 -0.013 0.000 0.192 204 E C 1.720 178.111 176.600 -0.347 0.000 0.984 204 E CA 1.338 57.498 56.400 -0.401 0.000 0.806 204 E CB -0.260 29.333 29.700 -0.177 0.000 0.750 204 E HN 0.567 nan 8.360 nan 0.000 0.458 205 D N 0.593 120.812 120.400 -0.301 0.000 2.149 205 D HA -0.044 4.588 4.640 -0.013 0.000 0.201 205 D C 1.849 177.994 176.300 -0.257 0.000 0.972 205 D CA 1.207 55.081 54.000 -0.211 0.000 0.835 205 D CB -0.178 40.539 40.800 -0.138 0.000 0.966 205 D HN 0.120 nan 8.370 nan 0.000 0.476 206 A N 0.538 123.117 122.820 -0.402 0.000 1.883 206 A HA -0.168 4.145 4.320 -0.013 0.000 0.217 206 A C 2.504 179.906 177.584 -0.304 0.000 1.186 206 A CA 1.397 53.259 52.037 -0.292 0.000 0.624 206 A CB -0.829 17.944 19.000 -0.379 0.000 0.822 206 A HN 0.148 nan 8.150 nan 0.000 0.444 207 V N 0.304 119.908 119.914 -0.517 0.000 2.295 207 V HA -0.285 3.827 4.120 -0.013 0.000 0.246 207 V C 2.561 178.512 176.094 -0.239 0.000 1.049 207 V CA 2.430 64.478 62.300 -0.420 0.000 1.024 207 V CB -0.673 30.820 31.823 -0.551 0.000 0.648 207 V HN 0.712 nan 8.190 nan 0.000 0.447 208 K N 0.311 120.593 120.400 -0.198 0.000 2.032 208 K HA -0.222 4.091 4.320 -0.013 0.000 0.209 208 K C 2.201 178.770 176.600 -0.053 0.000 1.048 208 K CA 1.762 57.987 56.287 -0.105 0.000 0.927 208 K CB -0.385 32.074 32.500 -0.069 0.000 0.712 208 K HN 0.415 nan 8.250 nan 0.000 0.441 209 A N 1.225 124.032 122.820 -0.022 0.000 1.908 209 A HA -0.188 4.124 4.320 -0.013 0.000 0.218 209 A C 2.166 179.776 177.584 0.044 0.000 1.181 209 A CA 1.875 53.956 52.037 0.073 0.000 0.627 209 A CB -0.496 18.594 19.000 0.150 0.000 0.818 209 A HN 0.389 nan 8.150 nan 0.000 0.445 210 M N -1.284 118.243 119.600 -0.122 0.000 2.159 210 M HA -0.137 4.335 4.480 -0.013 0.000 0.263 210 M C 2.225 178.364 176.300 -0.269 0.000 1.063 210 M CA 1.409 56.453 55.300 -0.427 0.000 1.110 210 M CB -0.287 32.068 32.600 -0.409 0.000 1.374 210 M HN 0.331 nan 8.290 nan 0.000 0.411 211 R N -0.150 120.264 120.500 -0.143 0.000 2.285 211 R HA -0.074 4.258 4.340 -0.013 0.000 0.213 211 R C 2.125 178.403 176.300 -0.037 0.000 1.068 211 R CA 1.578 57.624 56.100 -0.090 0.000 1.004 211 R CB -0.517 29.737 30.300 -0.077 0.000 0.873 211 R HN 0.517 nan 8.270 nan 0.000 0.467 212 T N -1.476 113.078 114.554 0.001 0.000 3.035 212 T HA -0.015 4.327 4.350 -0.013 0.000 0.268 212 T C 1.160 175.902 174.700 0.069 0.000 1.109 212 T CA 0.480 62.608 62.100 0.047 0.000 1.119 212 T CB -0.187 68.734 68.868 0.089 0.000 0.900 212 T HN 0.312 nan 8.240 nan 0.000 0.503 213 L N 0.282 121.547 121.223 0.070 0.000 4.179 213 L HA -0.141 4.192 4.340 -0.013 0.000 0.418 213 L C -0.490 176.516 176.870 0.226 0.000 1.168 213 L CA 0.614 55.525 54.840 0.118 0.000 0.972 213 L CB -2.835 39.259 42.059 0.059 0.000 2.005 213 L HN 0.390 nan 8.230 nan 0.000 0.935 214 T N 0.019 114.744 114.554 0.285 0.000 2.912 214 T HA 0.479 4.822 4.350 -0.013 0.000 0.326 214 T C -2.270 172.517 174.700 0.144 0.000 1.080 214 T CA -1.168 61.043 62.100 0.185 0.000 1.000 214 T CB 1.770 70.704 68.868 0.109 0.000 1.008 214 T HN -0.127 nan 8.240 nan 0.000 0.473 215 P HA 0.148 nan 4.420 nan 0.000 0.269 215 P C 1.199 178.385 177.300 -0.190 0.000 1.209 215 P CA -0.295 62.521 63.100 -0.474 0.000 0.776 215 P CB 0.576 31.983 31.700 -0.489 0.000 0.876 216 T N -1.274 113.199 114.554 -0.136 0.000 3.014 216 T HA 0.013 4.356 4.350 -0.013 0.000 0.263 216 T C 0.226 174.737 174.700 -0.315 0.000 1.078 216 T CA 0.913 62.966 62.100 -0.078 0.000 1.135 216 T CB -0.524 68.405 68.868 0.101 0.000 0.895 216 T HN 0.457 nan 8.240 nan 0.000 0.480 217 H N -0.517 118.497 119.070 -0.093 0.000 2.930 217 H HA 0.704 5.252 4.556 -0.014 0.000 0.371 217 H C -1.198 174.070 175.328 -0.101 0.000 1.169 217 H CA -1.052 54.964 56.048 -0.054 0.000 1.157 217 H CB 1.711 31.489 29.762 0.027 0.000 1.789 217 H HN 0.146 nan 8.280 nan 0.000 0.547 218 I N 2.878 123.440 120.570 -0.012 0.000 2.497 218 I HA 0.422 4.584 4.170 -0.013 0.000 0.284 218 I C -0.792 175.228 176.117 -0.161 0.000 1.060 218 I CA -0.990 60.242 61.300 -0.113 0.000 1.071 218 I CB 1.506 39.414 38.000 -0.153 0.000 1.216 218 I HN 0.367 nan 8.210 nan 0.000 0.442 219 V N 1.834 121.672 119.914 -0.127 0.000 3.040 219 V HA 0.648 4.761 4.120 -0.013 0.000 0.312 219 V C -1.185 174.894 176.094 -0.025 0.000 1.115 219 V CA -0.728 61.488 62.300 -0.141 0.000 0.998 219 V CB 2.508 34.334 31.823 0.005 0.000 1.042 219 V HN 0.343 nan 8.190 nan 0.000 0.433 220 F N 1.915 121.796 119.950 -0.115 0.000 2.436 220 F HA 0.592 5.110 4.527 -0.015 0.000 0.340 220 F C 1.050 176.751 175.800 -0.164 0.000 1.113 220 F CA -0.881 57.019 58.000 -0.167 0.000 1.022 220 F CB 0.712 39.618 39.000 -0.158 0.000 1.128 220 F HN 0.899 nan 8.300 nan 0.000 0.466 221 N N 1.715 120.404 118.700 -0.018 0.000 2.708 221 N HA -0.204 4.528 4.740 -0.013 0.000 0.249 221 N C 0.893 176.389 175.510 -0.025 0.000 1.097 221 N CA 1.431 54.437 53.050 -0.073 0.000 0.710 221 N CB -0.911 37.517 38.487 -0.099 0.000 1.032 221 N HN 1.128 nan 8.380 nan 0.000 0.551 222 G N -3.218 105.592 108.800 0.017 0.000 2.194 222 G HA2 0.189 4.141 3.960 -0.013 0.000 0.236 222 G HA3 0.189 4.141 3.960 -0.013 0.000 0.236 222 G C 0.134 175.071 174.900 0.061 0.000 0.987 222 G CA 0.668 45.809 45.100 0.068 0.000 0.635 222 G HN 1.541 nan 8.290 nan 0.000 0.520 223 A N -1.222 121.607 122.820 0.015 0.000 2.599 223 A HA 0.749 5.062 4.320 -0.013 0.000 0.294 223 A C -0.139 177.421 177.584 -0.041 0.000 1.055 223 A CA 0.105 52.127 52.037 -0.024 0.000 0.683 223 A CB 0.986 19.947 19.000 -0.064 0.000 1.278 223 A HN 1.495 nan 8.150 nan 0.000 0.412 224 V N 1.613 121.503 119.914 -0.039 0.000 2.584 224 V HA 0.339 4.451 4.120 -0.013 0.000 0.303 224 V C 1.733 177.786 176.094 -0.068 0.000 1.035 224 V CA 2.265 64.531 62.300 -0.055 0.000 1.172 224 V CB 0.318 32.130 31.823 -0.017 0.000 0.896 224 V HN 2.521 nan 8.190 nan 0.000 0.486 225 G N 3.946 112.688 108.800 -0.095 0.000 2.168 225 G HA2 -0.262 3.690 3.960 -0.013 0.000 0.263 225 G HA3 -0.262 3.690 3.960 -0.013 0.000 0.263 225 G C 0.989 175.835 174.900 -0.091 0.000 0.977 225 G CA 0.546 45.587 45.100 -0.099 0.000 0.659 225 G HN 1.435 nan 8.290 nan 0.000 0.533 226 A N -0.521 122.250 122.820 -0.082 0.000 1.972 226 A HA 0.307 4.619 4.320 -0.013 0.000 0.219 226 A C 1.788 179.326 177.584 -0.076 0.000 1.169 226 A CA 1.541 53.524 52.037 -0.091 0.000 0.635 226 A CB -0.124 18.829 19.000 -0.077 0.000 0.810 226 A HN 0.928 nan 8.150 nan 0.000 0.446 227 L N 1.270 122.451 121.223 -0.070 0.000 3.084 227 L HA 0.229 4.561 4.340 -0.013 0.000 0.238 227 L C 0.283 177.076 176.870 -0.128 0.000 1.327 227 L CA -0.101 54.683 54.840 -0.094 0.000 1.094 227 L CB -0.353 41.631 42.059 -0.124 0.000 1.477 227 L HN 0.456 nan 8.230 nan 0.000 0.514 228 T N -4.317 110.179 114.554 -0.097 0.000 2.838 228 T HA 0.808 5.150 4.350 -0.013 0.000 0.292 228 T C 0.555 175.277 174.700 0.037 0.000 1.113 228 T CA 0.001 62.030 62.100 -0.118 0.000 1.008 228 T CB 2.472 71.166 68.868 -0.289 0.000 1.259 228 T HN 0.336 nan 8.240 nan 0.000 0.520 229 G N 1.334 110.187 108.800 0.090 0.000 2.583 229 G HA2 -0.299 3.653 3.960 -0.013 0.000 0.292 229 G HA3 -0.299 3.653 3.960 -0.013 0.000 0.292 229 G C 0.421 175.368 174.900 0.079 0.000 1.203 229 G CA 0.721 45.881 45.100 0.100 0.000 0.987 229 G HN 0.832 nan 8.290 nan 0.000 0.554 230 D N 0.433 120.872 120.400 0.066 0.000 2.309 230 D HA 0.020 4.652 4.640 -0.013 0.000 0.212 230 D C 1.705 177.901 176.300 -0.173 0.000 0.968 230 D CA 1.487 55.461 54.000 -0.044 0.000 0.882 230 D CB -0.190 40.563 40.800 -0.077 0.000 0.918 230 D HN 0.600 nan 8.370 nan 0.000 0.503 231 H N -0.861 118.224 119.070 0.025 0.000 2.505 231 H HA 0.491 5.039 4.556 -0.013 0.000 0.286 231 H C 0.294 175.587 175.328 -0.059 0.000 1.072 231 H CA -0.207 55.850 56.048 0.016 0.000 1.141 231 H CB 0.281 30.050 29.762 0.012 0.000 1.550 231 H HN -0.021 nan 8.280 nan 0.000 0.547 232 A N 1.058 123.891 122.820 0.020 0.000 2.466 232 A HA 0.197 4.509 4.320 -0.013 0.000 0.238 232 A C 0.296 177.762 177.584 -0.196 0.000 1.074 232 A CA -0.369 51.631 52.037 -0.062 0.000 0.774 232 A CB 0.096 19.122 19.000 0.044 0.000 1.015 232 A HN 0.402 nan 8.150 nan 0.000 0.498 233 L N 1.292 122.222 121.223 -0.488 0.000 2.467 233 L HA 0.378 4.710 4.340 -0.013 0.000 0.270 233 L C 1.019 177.690 176.870 -0.332 0.000 1.205 233 L CA 0.060 54.400 54.840 -0.834 0.000 0.828 233 L CB 0.356 41.326 42.059 -1.815 0.000 1.101 233 L HN 0.928 nan 8.230 nan 0.000 0.479 234 T N -0.654 113.888 114.554 -0.020 0.000 2.906 234 T HA 0.899 5.242 4.350 -0.013 0.000 0.295 234 T C -0.613 174.243 174.700 0.259 0.000 1.075 234 T CA -0.547 61.649 62.100 0.160 0.000 1.005 234 T CB 2.439 71.391 68.868 0.140 0.000 1.136 234 T HN 0.899 nan 8.240 nan 0.000 0.498 235 A N 0.385 123.237 122.820 0.053 0.000 2.540 235 A HA 0.935 5.248 4.320 -0.013 0.000 0.291 235 A C -1.219 176.285 177.584 -0.135 0.000 1.083 235 A CA -0.692 51.294 52.037 -0.085 0.000 0.650 235 A CB 0.722 19.479 19.000 -0.404 0.000 1.292 235 A HN 1.798 nan 8.150 nan 0.000 0.435 236 A N -0.149 122.617 122.820 -0.090 0.000 2.355 236 A HA 0.700 5.012 4.320 -0.013 0.000 0.324 236 A C -0.183 177.393 177.584 -0.013 0.000 1.117 236 A CA -0.504 51.512 52.037 -0.035 0.000 0.785 236 A CB 0.916 19.923 19.000 0.011 0.000 1.254 236 A HN 1.714 nan 8.150 nan 0.000 0.453 237 V N 1.599 121.533 119.914 0.032 0.000 2.752 237 V HA 0.314 4.427 4.120 -0.013 0.000 0.306 237 V C 1.683 177.809 176.094 0.053 0.000 1.099 237 V CA 2.307 64.652 62.300 0.075 0.000 1.240 237 V CB 0.241 32.108 31.823 0.073 0.000 0.887 237 V HN 2.110 nan 8.190 nan 0.000 0.499 238 G N 3.403 112.232 108.800 0.048 0.000 2.241 238 G HA2 -0.207 3.745 3.960 -0.013 0.000 0.244 238 G HA3 -0.207 3.745 3.960 -0.013 0.000 0.244 238 G C 0.115 175.029 174.900 0.023 0.000 0.998 238 G CA 0.183 45.295 45.100 0.020 0.000 0.621 238 G HN 0.673 nan 8.290 nan 0.000 0.519 239 E N 0.813 121.042 120.200 0.050 0.000 2.354 239 E HA 0.455 4.798 4.350 -0.013 0.000 0.269 239 E C 0.325 176.939 176.600 0.024 0.000 1.036 239 E CA -0.364 56.066 56.400 0.049 0.000 0.876 239 E CB 0.565 30.303 29.700 0.064 0.000 1.009 239 E HN 0.368 nan 8.360 nan 0.000 0.416 240 R N 1.571 122.045 120.500 -0.042 0.000 2.255 240 R HA 0.374 4.706 4.340 -0.013 0.000 0.326 240 R C -0.907 175.246 176.300 -0.244 0.000 0.986 240 R CA -0.498 55.459 56.100 -0.239 0.000 0.847 240 R CB 1.166 31.350 30.300 -0.192 0.000 1.111 240 R HN 0.181 nan 8.270 nan 0.000 0.452 241 V N 4.647 124.373 119.914 -0.312 0.000 2.540 241 V HA 0.337 4.449 4.120 -0.013 0.000 0.302 241 V C -0.836 175.140 176.094 -0.197 0.000 1.035 241 V CA -0.947 61.297 62.300 -0.094 0.000 0.873 241 V CB 1.967 33.922 31.823 0.221 0.000 0.992 241 V HN 0.513 nan 8.190 nan 0.000 0.428 242 L N 5.776 126.908 121.223 -0.151 0.000 2.287 242 L HA 0.655 4.987 4.340 -0.013 0.000 0.287 242 L C -0.505 176.366 176.870 0.001 0.000 1.022 242 L CA 0.047 54.820 54.840 -0.112 0.000 0.814 242 L CB 1.638 43.455 42.059 -0.404 0.000 1.217 242 L HN 0.480 nan 8.230 nan 0.000 0.420 243 V N 6.251 126.238 119.914 0.122 0.000 2.328 243 V HA 0.374 4.487 4.120 -0.013 0.000 0.278 243 V C -0.076 176.143 176.094 0.210 0.000 1.021 243 V CA -0.699 61.694 62.300 0.155 0.000 0.838 243 V CB 1.436 33.330 31.823 0.118 0.000 0.999 243 V HN 0.495 nan 8.190 nan 0.000 0.447 244 V N 4.754 124.780 119.914 0.187 0.000 2.546 244 V HA 0.388 4.501 4.120 -0.013 0.000 0.284 244 V C -0.268 176.037 176.094 0.351 0.000 1.050 244 V CA -0.378 62.067 62.300 0.241 0.000 0.981 244 V CB 1.196 33.102 31.823 0.138 0.000 0.990 244 V HN 0.945 nan 8.190 nan 0.000 0.474 245 H N 2.538 121.763 119.070 0.257 0.000 2.667 245 H HA 0.639 5.187 4.556 -0.013 0.000 0.353 245 H C -0.344 175.104 175.328 0.201 0.000 1.072 245 H CA -0.231 55.944 56.048 0.211 0.000 1.214 245 H CB 1.586 31.499 29.762 0.251 0.000 1.600 245 H HN 0.790 nan 8.280 nan 0.000 0.527 246 S N 4.626 120.541 115.700 0.358 0.000 2.568 246 S HA 0.436 4.899 4.470 -0.013 0.000 0.293 246 S C -1.124 173.605 174.600 0.214 0.000 1.089 246 S CA -0.938 57.425 58.200 0.273 0.000 0.945 246 S CB 2.404 65.742 63.200 0.230 0.000 1.077 246 S HN 0.618 nan 8.310 nan 0.000 0.485 247 Q N 0.956 120.846 119.800 0.150 0.000 2.350 247 Q HA 0.504 4.836 4.340 -0.013 0.000 0.255 247 Q C 0.179 176.207 176.000 0.048 0.000 0.951 247 Q CA -0.367 55.492 55.803 0.094 0.000 0.751 247 Q CB 1.580 30.386 28.738 0.113 0.000 1.296 247 Q HN 0.974 nan 8.270 nan 0.000 0.453 248 A N 3.182 126.002 122.820 -0.001 0.000 2.119 248 A HA -0.051 4.261 4.320 -0.013 0.000 0.216 248 A C 1.199 178.751 177.584 -0.053 0.000 1.152 248 A CA 1.640 53.649 52.037 -0.046 0.000 0.708 248 A CB 0.150 19.087 19.000 -0.105 0.000 0.805 248 A HN 0.631 nan 8.150 nan 0.000 0.460 249 N N -1.956 116.736 118.700 -0.014 0.000 2.104 249 N HA 0.131 4.863 4.740 -0.013 0.000 0.227 249 N C 0.025 175.558 175.510 0.039 0.000 1.321 249 N CA -0.027 53.024 53.050 0.002 0.000 0.877 249 N CB 0.586 39.082 38.487 0.015 0.000 1.117 249 N HN 0.348 nan 8.380 nan 0.000 0.486 250 R N 0.221 120.749 120.500 0.047 0.000 2.604 250 R HA 0.241 4.573 4.340 -0.013 0.000 0.270 250 R C -1.594 174.732 176.300 0.044 0.000 1.052 250 R CA -0.587 55.546 56.100 0.055 0.000 0.902 250 R CB 0.861 31.208 30.300 0.079 0.000 1.233 250 R HN -0.018 nan 8.270 nan 0.000 0.455 251 D N 1.435 121.856 120.400 0.035 0.000 2.423 251 D HA 0.121 4.754 4.640 -0.013 0.000 0.238 251 D C -0.160 176.144 176.300 0.006 0.000 1.142 251 D CA 0.805 54.818 54.000 0.022 0.000 0.884 251 D CB 1.510 42.319 40.800 0.015 0.000 1.199 251 D HN 0.437 nan 8.370 nan 0.000 0.438 252 T N -0.100 114.443 114.554 -0.018 0.000 2.865 252 T HA 0.598 4.941 4.350 -0.013 0.000 0.294 252 T C -1.401 173.215 174.700 -0.140 0.000 1.119 252 T CA -1.005 61.057 62.100 -0.062 0.000 1.007 252 T CB 1.060 69.912 68.868 -0.027 0.000 1.225 252 T HN 0.505 nan 8.240 nan 0.000 0.515 253 R N 2.005 122.381 120.500 -0.207 0.000 2.629 253 R HA 0.404 4.736 4.340 -0.013 0.000 0.275 253 R C -3.258 172.752 176.300 -0.483 0.000 1.719 253 R CA -1.787 54.135 56.100 -0.296 0.000 1.472 253 R CB 0.828 31.030 30.300 -0.163 0.000 1.237 253 R HN 0.322 nan 8.270 nan 0.000 0.589 254 P HA 0.121 nan 4.420 nan 0.000 0.272 254 P C -1.116 175.480 177.300 -1.175 0.000 1.223 254 P CA -0.019 62.485 63.100 -0.994 0.000 0.784 254 P CB 0.515 31.617 31.700 -0.997 0.000 0.923 255 H N 0.810 119.372 119.070 -0.846 0.000 3.087 255 H HA 0.480 5.027 4.556 -0.014 0.000 0.348 255 H C -1.786 173.432 175.328 -0.184 0.000 1.092 255 H CA -0.840 54.923 56.048 -0.474 0.000 1.285 255 H CB 0.750 30.417 29.762 -0.158 0.000 1.875 255 H HN 0.184 nan 8.280 nan 0.000 0.512 256 L N 6.707 127.769 121.223 -0.269 0.000 2.259 256 L HA 0.412 4.744 4.340 -0.013 0.000 0.288 256 L C -0.887 175.988 176.870 0.008 0.000 1.051 256 L CA -0.155 54.720 54.840 0.058 0.000 0.824 256 L CB -0.055 41.988 42.059 -0.026 0.000 1.206 256 L HN 0.608 nan 8.230 nan 0.000 0.429 257 I N 6.430 127.204 120.570 0.340 0.000 2.505 257 I HA 0.257 4.419 4.170 -0.013 0.000 0.287 257 I C 1.410 177.683 176.117 0.259 0.000 1.104 257 I CA 0.798 62.314 61.300 0.359 0.000 1.387 257 I CB 0.099 38.298 38.000 0.332 0.000 1.404 257 I HN 0.911 nan 8.210 nan 0.000 0.528 258 G N 4.068 112.953 108.800 0.141 0.000 2.176 258 G HA2 -0.155 3.798 3.960 -0.013 0.000 0.232 258 G HA3 -0.155 3.798 3.960 -0.013 0.000 0.232 258 G C 0.275 175.259 174.900 0.140 0.000 0.986 258 G CA -0.198 44.944 45.100 0.070 0.000 0.643 258 G HN 0.992 nan 8.290 nan 0.000 0.522 259 G N -1.409 107.359 108.800 -0.054 0.000 3.247 259 G HA2 0.778 4.731 3.960 -0.013 0.000 0.226 259 G HA3 0.778 4.731 3.960 -0.013 0.000 0.226 259 G C -0.891 173.455 174.900 -0.924 0.000 1.220 259 G CA -0.095 44.765 45.100 -0.401 0.000 0.875 259 G HN 0.653 nan 8.290 nan 0.000 0.606 260 H N -2.525 116.070 119.070 -0.792 0.000 2.960 260 H HA 0.543 5.092 4.556 -0.012 0.000 0.323 260 H C -0.067 175.036 175.328 -0.375 0.000 1.326 260 H CA -0.157 55.666 56.048 -0.375 0.000 1.124 260 H CB 1.627 31.315 29.762 -0.123 0.000 1.853 260 H HN 0.793 nan 8.280 nan 0.000 0.536 261 G N 0.292 109.097 108.800 0.010 0.000 2.475 261 G HA2 0.133 4.086 3.960 -0.013 0.000 0.322 261 G HA3 0.133 4.086 3.960 -0.013 0.000 0.322 261 G C -0.176 174.642 174.900 -0.137 0.000 1.044 261 G CA -0.346 44.624 45.100 -0.216 0.000 1.047 261 G HN 0.572 nan 8.290 nan 0.000 0.436 262 D N 1.190 121.600 120.400 0.018 0.000 2.117 262 D HA -0.063 4.570 4.640 -0.013 0.000 0.197 262 D C -0.125 175.752 176.300 -0.706 0.000 0.987 262 D CA 1.573 55.428 54.000 -0.241 0.000 0.829 262 D CB 0.097 40.850 40.800 -0.078 0.000 0.961 262 D HN 0.495 nan 8.370 nan 0.000 0.460 263 Y N -0.908 119.324 120.300 -0.112 0.000 2.354 263 Y HA 0.459 5.002 4.550 -0.013 0.000 0.330 263 Y C -0.504 175.118 175.900 -0.464 0.000 1.011 263 Y CA -0.889 56.995 58.100 -0.361 0.000 1.099 263 Y CB 2.197 40.394 38.460 -0.439 0.000 1.179 263 Y HN -0.416 nan 8.280 nan 0.000 0.442 264 V N 2.671 122.272 119.914 -0.521 0.000 2.577 264 V HA 0.300 4.412 4.120 -0.013 0.000 0.303 264 V C -1.077 174.724 176.094 -0.488 0.000 1.042 264 V CA -1.151 60.837 62.300 -0.520 0.000 0.872 264 V CB 1.910 33.257 31.823 -0.794 0.000 0.998 264 V HN 0.759 nan 8.190 nan 0.000 0.423 265 W N 3.679 124.940 121.300 -0.065 0.000 2.289 265 W HA 0.413 5.065 4.660 -0.014 0.000 0.342 265 W C 0.941 177.421 176.519 -0.065 0.000 0.958 265 W CA -0.425 56.900 57.345 -0.033 0.000 1.492 265 W CB 1.233 30.704 29.460 0.018 0.000 1.336 265 W HN 0.821 nan 8.180 nan 0.000 0.371 266 A N 2.097 124.966 122.820 0.082 0.000 1.969 266 A HA -0.158 4.155 4.320 -0.013 0.000 0.218 266 A C 1.809 179.482 177.584 0.149 0.000 1.169 266 A CA 2.144 54.265 52.037 0.140 0.000 0.635 266 A CB -0.427 18.674 19.000 0.169 0.000 0.810 266 A HN 0.453 nan 8.150 nan 0.000 0.445 267 T N -4.976 109.637 114.554 0.097 0.000 3.134 267 T HA 0.452 4.794 4.350 -0.013 0.000 0.260 267 T C 1.148 175.818 174.700 -0.050 0.000 1.027 267 T CA 0.902 63.026 62.100 0.040 0.000 0.913 267 T CB 0.180 69.066 68.868 0.030 0.000 1.046 267 T HN 1.640 nan 8.240 nan 0.000 0.553 268 G N 1.880 110.659 108.800 -0.035 0.000 2.148 268 G HA2 -0.218 3.734 3.960 -0.013 0.000 0.254 268 G HA3 -0.218 3.734 3.960 -0.013 0.000 0.254 268 G C -0.143 174.364 174.900 -0.656 0.000 0.981 268 G CA -0.198 44.743 45.100 -0.266 0.000 0.670 268 G HN 0.559 nan 8.290 nan 0.000 0.528 269 K N 0.201 120.350 120.400 -0.419 0.000 2.316 269 K HA 0.537 4.850 4.320 -0.013 0.000 0.267 269 K C 0.377 176.799 176.600 -0.297 0.000 1.025 269 K CA -1.097 54.907 56.287 -0.472 0.000 0.896 269 K CB 0.768 33.128 32.500 -0.234 0.000 1.124 269 K HN 0.010 nan 8.250 nan 0.000 0.451 270 F N 1.063 120.850 119.950 -0.272 0.000 2.604 270 F HA 0.067 4.586 4.527 -0.013 0.000 0.298 270 F C 1.793 177.559 175.800 -0.056 0.000 1.131 270 F CA 0.383 58.160 58.000 -0.372 0.000 1.457 270 F CB -0.214 38.515 39.000 -0.453 0.000 1.095 270 F HN 0.323 nan 8.300 nan 0.000 0.574 271 R N 0.196 120.784 120.500 0.147 0.000 2.316 271 R HA -0.010 4.323 4.340 -0.013 0.000 0.202 271 R C 0.147 176.548 176.300 0.167 0.000 1.029 271 R CA 0.295 56.479 56.100 0.141 0.000 1.018 271 R CB -0.379 29.979 30.300 0.096 0.000 0.888 271 R HN 0.235 nan 8.270 nan 0.000 0.471 272 N N 1.852 120.688 118.700 0.227 0.000 2.509 272 N HA 0.193 4.925 4.740 -0.013 0.000 0.287 272 N C -2.488 173.221 175.510 0.331 0.000 1.121 272 N CA -1.495 51.696 53.050 0.235 0.000 0.977 272 N CB 0.947 39.559 38.487 0.208 0.000 1.167 272 N HN -0.077 nan 8.380 nan 0.000 0.476 273 P HA 0.161 nan 4.420 nan 0.000 0.271 273 P C -2.516 174.735 177.300 -0.082 0.000 1.216 273 P CA -0.837 62.322 63.100 0.098 0.000 0.776 273 P CB -0.149 31.569 31.700 0.030 0.000 0.881 274 P HA 0.150 nan 4.420 nan 0.000 0.274 274 P C -0.545 176.516 177.300 -0.397 0.000 1.237 274 P CA -0.013 62.574 63.100 -0.855 0.000 0.793 274 P CB 0.635 31.491 31.700 -1.407 0.000 0.977 275 D N 1.332 121.508 120.400 -0.372 0.000 2.308 275 D HA 0.250 4.882 4.640 -0.013 0.000 0.251 275 D C 0.103 176.238 176.300 -0.275 0.000 1.127 275 D CA 0.073 53.930 54.000 -0.239 0.000 0.876 275 D CB 0.420 41.111 40.800 -0.182 0.000 1.176 275 D HN 0.101 nan 8.370 nan 0.000 0.446 276 L N 2.609 123.695 121.223 -0.228 0.000 2.375 276 L HA 0.162 4.494 4.340 -0.013 0.000 0.271 276 L C 0.785 177.512 176.870 -0.238 0.000 1.107 276 L CA 0.011 54.671 54.840 -0.300 0.000 0.806 276 L CB 0.371 42.275 42.059 -0.259 0.000 1.146 276 L HN 0.335 nan 8.230 nan 0.000 0.447 277 D N 0.116 120.348 120.400 -0.279 0.000 2.870 277 D HA -0.155 4.477 4.640 -0.013 0.000 0.228 277 D C -0.039 176.224 176.300 -0.063 0.000 1.147 277 D CA 0.572 54.452 54.000 -0.200 0.000 0.757 277 D CB -0.523 40.154 40.800 -0.204 0.000 1.091 277 D HN 0.505 nan 8.370 nan 0.000 0.429 278 Q N 0.241 120.020 119.800 -0.035 0.000 2.337 278 Q HA 0.069 4.402 4.340 -0.013 0.000 0.270 278 Q C 1.797 177.967 176.000 0.284 0.000 1.002 278 Q CA 0.379 56.250 55.803 0.114 0.000 0.888 278 Q CB 0.798 29.596 28.738 0.100 0.000 1.222 278 Q HN 0.594 nan 8.270 nan 0.000 0.400 279 E N 0.941 121.311 120.200 0.284 0.000 2.086 279 E HA 0.014 4.357 4.350 -0.013 0.000 0.190 279 E C -0.270 176.485 176.600 0.259 0.000 0.975 279 E CA 0.669 57.215 56.400 0.243 0.000 0.813 279 E CB 0.360 30.201 29.700 0.234 0.000 0.768 279 E HN 0.403 nan 8.360 nan 0.000 0.457 280 T N 0.338 115.064 114.554 0.287 0.000 2.923 280 T HA 0.482 4.825 4.350 -0.013 0.000 0.311 280 T C -1.760 173.079 174.700 0.232 0.000 1.183 280 T CA -0.777 61.362 62.100 0.066 0.000 1.020 280 T CB 1.334 70.178 68.868 -0.039 0.000 1.165 280 T HN 0.421 nan 8.240 nan 0.000 0.482 281 W N 1.530 122.829 121.300 -0.002 0.000 3.083 281 W HA 0.804 5.456 4.660 -0.014 0.000 0.333 281 W C -1.893 174.612 176.519 -0.024 0.000 1.217 281 W CA -1.295 56.043 57.345 -0.012 0.000 1.170 281 W CB 1.010 30.468 29.460 -0.004 0.000 1.437 281 W HN 0.472 nan 8.180 nan 0.000 0.557 282 L N 4.006 125.324 121.223 0.159 0.000 2.265 282 L HA 0.534 4.866 4.340 -0.013 0.000 0.289 282 L C -0.884 176.045 176.870 0.099 0.000 1.033 282 L CA -0.925 53.948 54.840 0.054 0.000 0.814 282 L CB 0.642 42.728 42.059 0.045 0.000 1.203 282 L HN 0.666 nan 8.230 nan 0.000 0.423 283 I N 7.693 128.291 120.570 0.046 0.000 2.307 283 I HA 0.276 4.438 4.170 -0.013 0.000 0.289 283 I C -2.069 174.076 176.117 0.047 0.000 1.021 283 I CA -1.883 59.460 61.300 0.072 0.000 1.224 283 I CB 1.617 39.652 38.000 0.058 0.000 1.376 283 I HN 0.410 nan 8.210 nan 0.000 0.470 284 P HA 0.068 nan 4.420 nan 0.000 0.271 284 P C 0.328 177.665 177.300 0.062 0.000 1.216 284 P CA -0.172 62.959 63.100 0.052 0.000 0.776 284 P CB 0.567 32.298 31.700 0.052 0.000 0.881 285 G N 1.718 110.551 108.800 0.055 0.000 2.287 285 G HA2 0.270 4.222 3.960 -0.013 0.000 0.235 285 G HA3 0.270 4.222 3.960 -0.013 0.000 0.235 285 G C 0.997 175.947 174.900 0.083 0.000 1.258 285 G CA 0.351 45.487 45.100 0.060 0.000 0.884 285 G HN 0.915 nan 8.290 nan 0.000 0.518 286 G N 0.953 109.814 108.800 0.102 0.000 2.132 286 G HA2 -0.101 3.851 3.960 -0.013 0.000 0.234 286 G HA3 -0.101 3.851 3.960 -0.013 0.000 0.234 286 G C 0.290 175.343 174.900 0.255 0.000 0.989 286 G CA 0.603 45.828 45.100 0.208 0.000 0.676 286 G HN 1.340 nan 8.290 nan 0.000 0.522 287 T N -0.434 114.209 114.554 0.149 0.000 2.906 287 T HA 0.817 5.159 4.350 -0.013 0.000 0.295 287 T C -0.055 174.699 174.700 0.090 0.000 1.061 287 T CA 0.168 62.343 62.100 0.124 0.000 1.000 287 T CB 2.227 71.148 68.868 0.088 0.000 1.103 287 T HN 1.495 nan 8.240 nan 0.000 0.486 288 A N 1.007 123.853 122.820 0.042 0.000 2.337 288 A HA 0.935 5.248 4.320 -0.013 0.000 0.329 288 A C 0.263 177.860 177.584 0.023 0.000 1.146 288 A CA -0.571 51.495 52.037 0.048 0.000 0.800 288 A CB 1.116 20.113 19.000 -0.004 0.000 1.220 288 A HN 1.103 nan 8.150 nan 0.000 0.472 289 G N -0.696 108.182 108.800 0.131 0.000 2.630 289 G HA2 0.816 4.768 3.960 -0.013 0.000 0.296 289 G HA3 0.816 4.768 3.960 -0.013 0.000 0.296 289 G C -0.783 174.256 174.900 0.230 0.000 1.285 289 G CA -0.131 45.069 45.100 0.166 0.000 0.958 289 G HN 1.744 nan 8.290 nan 0.000 0.479 290 A N -0.994 121.990 122.820 0.273 0.000 2.488 290 A HA 0.900 5.212 4.320 -0.013 0.000 0.298 290 A C -0.464 177.324 177.584 0.340 0.000 1.044 290 A CA -0.005 52.234 52.037 0.337 0.000 0.693 290 A CB 1.574 20.797 19.000 0.371 0.000 1.272 290 A HN 2.103 nan 8.150 nan 0.000 0.402 291 A N 1.211 124.189 122.820 0.263 0.000 2.371 291 A HA 0.798 5.111 4.320 -0.013 0.000 0.311 291 A C -1.369 176.377 177.584 0.270 0.000 1.068 291 A CA -0.406 51.694 52.037 0.106 0.000 0.744 291 A CB 0.880 19.795 19.000 -0.142 0.000 1.239 291 A HN 1.493 nan 8.150 nan 0.000 0.435 292 F N 2.461 122.498 119.950 0.146 0.000 2.444 292 F HA 0.673 5.194 4.527 -0.011 0.000 0.342 292 F C -1.271 174.648 175.800 0.197 0.000 1.121 292 F CA -0.611 57.520 58.000 0.217 0.000 0.997 292 F CB 1.298 40.494 39.000 0.327 0.000 1.130 292 F HN 0.595 nan 8.300 nan 0.000 0.454 293 Y N 3.729 123.932 120.300 -0.162 0.000 2.457 293 Y HA 0.487 5.028 4.550 -0.015 0.000 0.343 293 Y C -0.986 174.712 175.900 -0.336 0.000 0.994 293 Y CA -1.022 56.946 58.100 -0.220 0.000 1.031 293 Y CB 2.006 40.212 38.460 -0.423 0.000 1.246 293 Y HN 0.526 nan 8.280 nan 0.000 0.449 294 T N 7.084 121.174 114.554 -0.773 0.000 2.743 294 T HA 0.374 4.717 4.350 -0.013 0.000 0.292 294 T C -0.632 173.456 174.700 -1.020 0.000 0.972 294 T CA -0.227 61.496 62.100 -0.628 0.000 0.967 294 T CB -0.322 68.400 68.868 -0.243 0.000 0.926 294 T HN 0.356 nan 8.240 nan 0.000 0.459 295 F N 2.385 121.987 119.950 -0.580 0.000 2.471 295 F HA 0.267 4.787 4.527 -0.011 0.000 0.353 295 F C 1.873 177.546 175.800 -0.211 0.000 1.113 295 F CA -0.063 57.708 58.000 -0.381 0.000 1.262 295 F CB 0.763 39.639 39.000 -0.206 0.000 1.146 295 F HN 0.447 nan 8.300 nan 0.000 0.578 296 R N 0.546 121.101 120.500 0.092 0.000 2.487 296 R HA 0.187 4.520 4.340 -0.013 0.000 0.272 296 R C -0.445 175.884 176.300 0.048 0.000 0.928 296 R CA -0.043 56.077 56.100 0.034 0.000 1.077 296 R CB 0.787 31.076 30.300 -0.017 0.000 1.265 296 R HN 0.545 nan 8.270 nan 0.000 0.537 297 Q N 0.717 120.642 119.800 0.207 0.000 2.379 297 Q HA 0.415 4.747 4.340 -0.013 0.000 0.278 297 Q C -2.711 173.511 176.000 0.369 0.000 1.068 297 Q CA -1.985 53.894 55.803 0.127 0.000 0.816 297 Q CB 3.194 31.921 28.738 -0.018 0.000 1.387 297 Q HN -0.073 nan 8.270 nan 0.000 0.413 298 P HA 0.592 nan 4.420 nan 0.000 0.279 298 P C -0.003 177.536 177.300 0.398 0.000 1.276 298 P CA 0.255 63.565 63.100 0.349 0.000 0.801 298 P CB 1.290 33.160 31.700 0.285 0.000 1.127 299 G N -1.422 107.560 108.800 0.304 0.000 2.362 299 G HA2 -0.031 3.922 3.960 -0.013 0.000 0.517 299 G HA3 -0.031 3.922 3.960 -0.013 0.000 0.517 299 G C -1.455 173.585 174.900 0.232 0.000 1.256 299 G CA -0.569 44.654 45.100 0.205 0.000 1.027 299 G HN 0.453 nan 8.290 nan 0.000 0.491 300 V N 1.070 121.054 119.914 0.116 0.000 2.465 300 V HA 0.615 4.728 4.120 -0.013 0.000 0.279 300 V C -0.483 175.699 176.094 0.147 0.000 1.045 300 V CA -0.240 62.149 62.300 0.148 0.000 0.938 300 V CB 0.784 32.605 31.823 -0.004 0.000 0.986 300 V HN 0.587 nan 8.190 nan 0.000 0.467 301 Y N 2.323 122.748 120.300 0.208 0.000 2.468 301 Y HA 0.743 5.286 4.550 -0.011 0.000 0.342 301 Y C 0.436 176.516 175.900 0.299 0.000 1.021 301 Y CA -0.844 57.419 58.100 0.272 0.000 1.079 301 Y CB 1.781 40.476 38.460 0.393 0.000 1.226 301 Y HN 0.674 nan 8.280 nan 0.000 0.460 302 A N 2.088 125.179 122.820 0.451 0.000 2.312 302 A HA 0.603 4.915 4.320 -0.013 0.000 0.328 302 A C -2.018 175.888 177.584 0.537 0.000 1.158 302 A CA -0.553 51.781 52.037 0.494 0.000 0.821 302 A CB 0.392 19.646 19.000 0.422 0.000 1.170 302 A HN 0.710 nan 8.150 nan 0.000 0.490 303 Y N 2.519 123.050 120.300 0.385 0.000 2.326 303 Y HA 0.527 5.068 4.550 -0.015 0.000 0.331 303 Y C -0.492 175.614 175.900 0.343 0.000 0.962 303 Y CA -0.715 57.589 58.100 0.340 0.000 1.167 303 Y CB 1.613 40.273 38.460 0.333 0.000 1.148 303 Y HN 0.873 nan 8.280 nan 0.000 0.463 304 V N 2.983 122.803 119.914 -0.156 0.000 3.130 304 V HA 0.570 4.682 4.120 -0.013 0.000 0.310 304 V C -0.933 175.058 176.094 -0.171 0.000 1.158 304 V CA -1.204 61.027 62.300 -0.116 0.000 1.029 304 V CB 1.931 33.603 31.823 -0.253 0.000 1.057 304 V HN 0.826 nan 8.190 nan 0.000 0.436 305 N N 1.576 120.224 118.700 -0.087 0.000 2.452 305 N HA 0.104 4.836 4.740 -0.013 0.000 0.266 305 N C 0.286 175.696 175.510 -0.167 0.000 1.175 305 N CA 0.197 53.174 53.050 -0.121 0.000 0.945 305 N CB 0.310 38.746 38.487 -0.085 0.000 1.063 305 N HN 0.967 nan 8.380 nan 0.000 0.472 306 H N 3.192 122.136 119.070 -0.211 0.000 2.567 306 H HA 0.074 4.623 4.556 -0.012 0.000 0.294 306 H C -0.364 174.881 175.328 -0.138 0.000 1.050 306 H CA -0.094 55.841 56.048 -0.189 0.000 1.168 306 H CB -0.111 29.509 29.762 -0.238 0.000 1.422 306 H HN 0.523 nan 8.280 nan 0.000 0.562 307 N N 1.583 120.266 118.700 -0.029 0.000 2.439 307 N HA -0.013 4.719 4.740 -0.013 0.000 0.243 307 N C 1.025 176.475 175.510 -0.101 0.000 1.088 307 N CA -0.155 52.873 53.050 -0.036 0.000 0.940 307 N CB 0.369 38.833 38.487 -0.038 0.000 1.180 307 N HN 0.364 nan 8.380 nan 0.000 0.505 308 L N 3.640 124.806 121.223 -0.094 0.000 2.362 308 L HA -0.055 4.277 4.340 -0.013 0.000 0.219 308 L C 1.850 178.722 176.870 0.003 0.000 1.134 308 L CA 0.645 55.440 54.840 -0.076 0.000 0.807 308 L CB -0.082 41.966 42.059 -0.019 0.000 0.927 308 L HN 0.565 nan 8.230 nan 0.000 0.447 309 I N -0.379 120.178 120.570 -0.022 0.000 2.233 309 I HA -0.211 3.952 4.170 -0.013 0.000 0.243 309 I C 2.363 178.438 176.117 -0.070 0.000 1.093 309 I CA 1.147 62.436 61.300 -0.019 0.000 1.380 309 I CB -0.238 37.749 38.000 -0.023 0.000 1.067 309 I HN 0.226 nan 8.210 nan 0.000 0.413 310 E N 1.232 121.370 120.200 -0.103 0.000 2.110 310 E HA -0.218 4.125 4.350 -0.013 0.000 0.193 310 E C 2.335 178.791 176.600 -0.240 0.000 0.988 310 E CA 1.302 57.614 56.400 -0.147 0.000 0.804 310 E CB -0.204 29.419 29.700 -0.129 0.000 0.745 310 E HN 0.525 nan 8.360 nan 0.000 0.458 311 A N 0.906 123.537 122.820 -0.315 0.000 1.835 311 A HA -0.152 4.161 4.320 -0.013 0.000 0.215 311 A C 1.771 179.011 177.584 -0.572 0.000 1.199 311 A CA 1.395 53.090 52.037 -0.570 0.000 0.615 311 A CB -0.615 17.897 19.000 -0.813 0.000 0.838 311 A HN 0.192 nan 8.150 nan 0.000 0.444 312 F N -0.712 119.158 119.950 -0.134 0.000 2.714 312 F HA 0.167 4.686 4.527 -0.013 0.000 0.294 312 F C 2.195 177.943 175.800 -0.086 0.000 1.120 312 F CA 0.702 58.642 58.000 -0.100 0.000 1.398 312 F CB 0.280 39.230 39.000 -0.085 0.000 1.120 312 F HN 0.167 nan 8.300 nan 0.000 0.589 313 E N -0.233 119.989 120.200 0.037 0.000 2.244 313 E HA 0.183 4.525 4.350 -0.013 0.000 0.196 313 E C 2.160 178.724 176.600 -0.059 0.000 0.939 313 E CA 0.625 57.023 56.400 -0.004 0.000 0.884 313 E CB -0.108 29.586 29.700 -0.010 0.000 0.850 313 E HN 0.318 nan 8.360 nan 0.000 0.481 314 L N -0.702 120.460 121.223 -0.103 0.000 2.513 314 L HA 0.274 4.606 4.340 -0.013 0.000 0.222 314 L C 1.246 178.041 176.870 -0.125 0.000 1.096 314 L CA 0.713 55.477 54.840 -0.127 0.000 0.857 314 L CB 0.304 42.282 42.059 -0.134 0.000 1.026 314 L HN 0.300 nan 8.230 nan 0.000 0.469 315 G N -0.165 108.525 108.800 -0.184 0.000 2.227 315 G HA2 -0.164 3.788 3.960 -0.013 0.000 0.168 315 G HA3 -0.164 3.788 3.960 -0.013 0.000 0.168 315 G C 0.429 175.062 174.900 -0.445 0.000 1.006 315 G CA -0.136 44.830 45.100 -0.224 0.000 0.684 315 G HN 0.281 nan 8.290 nan 0.000 0.489 316 A N 0.300 122.773 122.820 -0.579 0.000 3.091 316 A HA 0.861 5.173 4.320 -0.013 0.000 0.264 316 A C 0.660 177.538 177.584 -1.177 0.000 1.673 316 A CA 1.142 52.531 52.037 -1.079 0.000 1.362 316 A CB -0.694 17.898 19.000 -0.681 0.000 1.137 316 A HN 2.044 nan 8.150 nan 0.000 0.617 317 A N 0.222 122.473 122.820 -0.948 0.000 2.488 317 A HA 0.796 5.109 4.320 -0.013 0.000 0.295 317 A C -0.001 177.527 177.584 -0.093 0.000 1.045 317 A CA 0.105 51.901 52.037 -0.402 0.000 0.703 317 A CB 1.038 19.750 19.000 -0.481 0.000 1.271 317 A HN 1.371 nan 8.150 nan 0.000 0.400 318 G N 0.004 108.961 108.800 0.262 0.000 3.015 318 G HA2 0.720 4.672 3.960 -0.013 0.000 0.281 318 G HA3 0.720 4.672 3.960 -0.013 0.000 0.281 318 G C -1.157 173.901 174.900 0.263 0.000 1.386 318 G CA -0.561 44.628 45.100 0.149 0.000 0.959 318 G HN 0.839 nan 8.290 nan 0.000 0.522 319 H N -1.390 117.732 119.070 0.087 0.000 2.690 319 H HA 0.479 5.029 4.556 -0.010 0.000 0.368 319 H C -1.300 174.008 175.328 -0.033 0.000 1.150 319 H CA -0.576 55.551 56.048 0.131 0.000 1.174 319 H CB 2.672 32.509 29.762 0.124 0.000 1.684 319 H HN 0.271 nan 8.280 nan 0.000 0.538 320 F N 1.486 121.593 119.950 0.262 0.000 2.422 320 F HA 0.345 4.862 4.527 -0.017 0.000 0.333 320 F C 0.075 175.962 175.800 0.146 0.000 1.095 320 F CA -0.652 57.412 58.000 0.107 0.000 1.038 320 F CB 1.400 40.416 39.000 0.025 0.000 1.156 320 F HN 0.210 nan 8.300 nan 0.000 0.483 321 K N 3.035 123.580 120.400 0.242 0.000 2.307 321 K HA 0.619 4.931 4.320 -0.013 0.000 0.263 321 K C -1.429 175.246 176.600 0.125 0.000 0.973 321 K CA -0.694 55.707 56.287 0.190 0.000 0.846 321 K CB 2.149 34.726 32.500 0.128 0.000 1.100 321 K HN 0.293 nan 8.250 nan 0.000 0.438 322 V N 2.587 122.578 119.914 0.129 0.000 2.448 322 V HA 0.274 4.386 4.120 -0.013 0.000 0.295 322 V C 0.259 176.404 176.094 0.084 0.000 1.025 322 V CA -0.833 61.472 62.300 0.008 0.000 0.859 322 V CB 1.617 33.389 31.823 -0.084 0.000 0.988 322 V HN 0.914 nan 8.190 nan 0.000 0.431 323 T N 1.388 115.970 114.554 0.047 0.000 2.934 323 T HA 0.922 5.264 4.350 -0.013 0.000 0.283 323 T C 0.279 175.026 174.700 0.079 0.000 1.005 323 T CA 0.224 62.367 62.100 0.072 0.000 1.041 323 T CB 1.798 70.698 68.868 0.055 0.000 1.042 323 T HN 1.730 nan 8.240 nan 0.000 0.505 324 G N 0.398 109.255 108.800 0.095 0.000 2.293 324 G HA2 0.159 4.111 3.960 -0.013 0.000 0.282 324 G HA3 0.159 4.111 3.960 -0.013 0.000 0.282 324 G C -1.227 173.747 174.900 0.124 0.000 1.299 324 G CA -0.561 44.594 45.100 0.092 0.000 1.018 324 G HN 0.961 nan 8.290 nan 0.000 0.478 325 E N 0.216 120.483 120.200 0.111 0.000 2.301 325 E HA 0.279 4.621 4.350 -0.013 0.000 0.275 325 E C -0.676 176.026 176.600 0.171 0.000 1.030 325 E CA -0.733 55.747 56.400 0.133 0.000 0.852 325 E CB 0.882 30.634 29.700 0.086 0.000 1.060 325 E HN 0.550 nan 8.360 nan 0.000 0.401 326 W N 5.441 126.771 121.300 0.050 0.000 2.287 326 W HA 0.153 4.818 4.660 0.008 0.000 0.313 326 W C -0.567 175.981 176.519 0.049 0.000 1.267 326 W CA -0.512 56.865 57.345 0.053 0.000 1.201 326 W CB 0.880 30.364 29.460 0.041 0.000 1.196 326 W HN 0.463 nan 8.180 nan 0.000 0.536 327 N N 4.630 122.873 118.700 -0.761 0.000 2.546 327 N HA 0.030 4.763 4.740 -0.013 0.000 0.238 327 N C 0.277 175.501 175.510 -0.477 0.000 0.984 327 N CA 0.013 52.790 53.050 -0.455 0.000 0.935 327 N CB 0.588 38.866 38.487 -0.349 0.000 1.122 327 N HN 0.369 nan 8.380 nan 0.000 0.510 328 D N 1.725 122.086 120.400 -0.065 0.000 2.317 328 D HA -0.122 4.511 4.640 -0.013 0.000 0.211 328 D C 0.795 177.135 176.300 0.065 0.000 0.966 328 D CA 0.627 54.718 54.000 0.152 0.000 0.876 328 D CB 0.409 41.349 40.800 0.232 0.000 0.927 328 D HN 0.666 nan 8.370 nan 0.000 0.519 329 D N 0.136 120.534 120.400 -0.002 0.000 2.117 329 D HA -0.144 4.489 4.640 -0.013 0.000 0.198 329 D C 1.965 178.253 176.300 -0.020 0.000 0.982 329 D CA 0.509 54.507 54.000 -0.004 0.000 0.828 329 D CB 0.063 40.854 40.800 -0.015 0.000 0.967 329 D HN -0.014 nan 8.370 nan 0.000 0.464 330 L N -0.369 120.806 121.223 -0.081 0.000 2.093 330 L HA 0.258 4.590 4.340 -0.013 0.000 0.208 330 L C 0.648 177.496 176.870 -0.036 0.000 1.085 330 L CA 1.280 56.069 54.840 -0.084 0.000 0.755 330 L CB -0.205 41.755 42.059 -0.165 0.000 0.904 330 L HN 0.248 nan 8.230 nan 0.000 0.435 331 M N -1.808 117.781 119.600 -0.019 0.000 2.365 331 M HA 0.365 4.837 4.480 -0.013 0.000 0.288 331 M C -1.341 175.174 176.300 0.360 0.000 1.152 331 M CA -0.165 55.229 55.300 0.156 0.000 0.948 331 M CB 1.866 34.595 32.600 0.216 0.000 1.729 331 M HN -0.116 nan 8.290 nan 0.000 0.487 332 T N 1.263 115.988 114.554 0.285 0.000 2.889 332 T HA 0.415 4.758 4.350 -0.013 0.000 0.315 332 T C -1.613 173.175 174.700 0.147 0.000 1.291 332 T CA -0.395 61.872 62.100 0.278 0.000 1.028 332 T CB 1.953 70.954 68.868 0.222 0.000 1.235 332 T HN 0.686 nan 8.240 nan 0.000 0.491 333 S N 2.690 118.439 115.700 0.081 0.000 2.400 333 S HA 0.329 4.791 4.470 -0.013 0.000 0.295 333 S C 1.404 176.023 174.600 0.032 0.000 1.113 333 S CA -0.657 57.564 58.200 0.035 0.000 1.064 333 S CB -0.029 63.163 63.200 -0.014 0.000 0.990 333 S HN 0.516 nan 8.310 nan 0.000 0.502 334 V N 5.540 125.476 119.914 0.036 0.000 2.323 334 V HA 0.019 4.132 4.120 -0.013 0.000 0.244 334 V C 0.529 176.633 176.094 0.017 0.000 1.041 334 V CA 1.016 63.334 62.300 0.030 0.000 1.025 334 V CB -0.270 31.571 31.823 0.031 0.000 0.656 334 V HN 0.745 nan 8.190 nan 0.000 0.451 335 V N 0.838 120.759 119.914 0.012 0.000 2.447 335 V HA 0.327 4.439 4.120 -0.013 0.000 0.292 335 V C -0.159 175.933 176.094 -0.002 0.000 1.021 335 V CA -1.177 61.126 62.300 0.004 0.000 0.850 335 V CB 1.410 33.236 31.823 0.005 0.000 1.005 335 V HN 0.278 nan 8.190 nan 0.000 0.426 336 K N 3.926 124.320 120.400 -0.010 0.000 2.319 336 K HA 0.300 4.612 4.320 -0.013 0.000 0.265 336 K C -2.293 174.297 176.600 -0.016 0.000 1.000 336 K CA -1.251 55.025 56.287 -0.018 0.000 0.943 336 K CB 0.304 32.788 32.500 -0.027 0.000 0.950 336 K HN 0.415 nan 8.250 nan 0.000 0.485 337 P HA -0.017 nan 4.420 nan 0.000 0.261 337 P C -1.340 175.951 177.300 -0.015 0.000 1.183 337 P CA 0.391 63.481 63.100 -0.016 0.000 0.761 337 P CB 0.699 32.386 31.700 -0.021 0.000 0.785 338 A N 2.207 125.020 122.820 -0.012 0.000 2.610 338 A HA 0.641 4.953 4.320 -0.013 0.000 0.291 338 A C -0.159 177.420 177.584 -0.009 0.000 1.086 338 A CA -0.510 51.520 52.037 -0.011 0.000 0.677 338 A CB 0.766 19.760 19.000 -0.009 0.000 1.278 338 A HN 0.453 nan 8.150 nan 0.000 0.414 339 S N 0.000 115.695 115.700 -0.008 0.000 2.498 339 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 339 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 339 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 339 S HN 0.000 nan 8.310 nan 0.000 0.517