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 3f0r_1_A DATA FIRST_RESID 13 DATA SEQUENCE SLVPVYIYSP EYVSMCDSLX XIPKRASMVH SLIEAYALHK QMRIVKPKVA DATA SEQUENCE SMEEMATFHT DAYLQHLQKV SQEGDDDHPD SIEYGLGYDC PATEGIFDYA DATA SEQUENCE AAIGGATITA AQCLIDGMCK VAINWSGGWH HAKKDEASGF CYLNDAVLGI DATA SEQUENCE LRLRRKFERI LYVDLDLHHG DGVEDAFSFT SKVMTVSLHK FSPGFFPGTG DATA SEQUENCE DVSDVGLGKG RYYSVNVPIQ DGIQDEKYYQ ICESVLKEVY QAFNPKAVVL DATA SEQUENCE QLGADTIAGD PMCSFNMTPV GIGKCLKYIL QWQLATLILG GGGYNLANTA DATA SEQUENCE RCWTYLTGVI LGKTLSSEIP DHEFFTAYGP DYVLEITPSC RPDRNEPHRI DATA SEQUENCE QQILNYIKGN LKHVVI 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.606 174.600 0.009 0.000 1.055 13 S CA 0.000 58.207 58.200 0.012 0.000 1.107 13 S CB 0.000 63.208 63.200 0.013 0.000 0.593 14 L N 0.286 121.515 121.223 0.010 0.000 5.144 14 L HA -0.105 4.234 4.340 -0.001 0.000 0.440 14 L C 0.060 176.931 176.870 0.002 0.000 1.049 14 L CA 2.118 56.961 54.840 0.006 0.000 1.070 14 L CB -1.809 40.253 42.059 0.005 0.000 1.866 14 L HN 1.086 nan 8.230 nan 0.000 0.743 15 V N 1.040 120.957 119.914 0.005 0.000 2.370 15 V HA 0.625 4.744 4.120 -0.001 0.000 0.283 15 V C -1.878 174.221 176.094 0.009 0.000 1.023 15 V CA -1.762 60.541 62.300 0.005 0.000 0.857 15 V CB 1.318 33.146 31.823 0.009 0.000 0.985 15 V HN 0.148 nan 8.190 nan 0.000 0.443 16 P HA 0.048 nan 4.420 nan 0.000 0.262 16 P C -0.584 176.738 177.300 0.036 0.000 1.182 16 P CA 0.292 63.397 63.100 0.007 0.000 0.761 16 P CB 0.431 32.129 31.700 -0.004 0.000 0.795 17 V N 4.886 124.817 119.914 0.028 0.000 2.546 17 V HA 0.107 4.227 4.120 -0.001 0.000 0.284 17 V C -0.341 175.817 176.094 0.107 0.000 1.050 17 V CA 0.003 62.334 62.300 0.052 0.000 0.981 17 V CB 0.353 32.181 31.823 0.008 0.000 0.990 17 V HN 0.407 nan 8.190 nan 0.000 0.474 18 Y N 6.090 126.389 120.300 -0.001 0.000 2.464 18 Y HA 0.485 5.035 4.550 0.000 0.000 0.326 18 Y C -0.095 175.833 175.900 0.047 0.000 0.969 18 Y CA -1.647 56.467 58.100 0.023 0.000 1.270 18 Y CB 0.756 39.277 38.460 0.103 0.000 1.103 18 Y HN 0.450 nan 8.280 nan 0.000 0.491 19 I N 8.401 128.828 120.570 -0.238 0.000 2.471 19 I HA 0.009 4.178 4.170 -0.001 0.000 0.294 19 I C -0.438 175.423 176.117 -0.427 0.000 1.123 19 I CA 0.378 61.489 61.300 -0.315 0.000 1.336 19 I CB -1.456 36.365 38.000 -0.299 0.000 1.430 19 I HN 0.663 nan 8.210 nan 0.000 0.533 20 Y N 5.756 125.754 120.300 -0.505 0.000 2.655 20 Y HA 0.661 5.212 4.550 0.001 0.000 0.336 20 Y C -0.804 174.983 175.900 -0.189 0.000 1.154 20 Y CA -1.271 56.589 58.100 -0.400 0.000 1.055 20 Y CB 1.945 40.005 38.460 -0.666 0.000 1.295 20 Y HN 0.448 nan 8.280 nan 0.000 0.465 21 S N 3.958 118.689 115.700 -1.615 0.000 2.635 21 S HA 0.233 4.702 4.470 -0.001 0.000 0.327 21 S C -2.816 171.242 174.600 -0.904 0.000 0.917 21 S CA -0.434 57.081 58.200 -1.142 0.000 0.827 21 S CB 1.114 64.055 63.200 -0.430 0.000 1.065 21 S HN 0.493 nan 8.310 nan 0.000 0.474 22 P HA -0.202 nan 4.420 nan 0.000 0.218 22 P C 0.874 178.144 177.300 -0.051 0.000 1.152 22 P CA 1.817 64.844 63.100 -0.122 0.000 0.857 22 P CB 0.056 31.774 31.700 0.030 0.000 0.787 23 E N -1.341 118.812 120.200 -0.077 0.000 2.107 23 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 23 E C 2.144 178.753 176.600 0.014 0.000 0.982 23 E CA 0.751 57.141 56.400 -0.017 0.000 0.809 23 E CB -1.089 28.600 29.700 -0.018 0.000 0.756 23 E HN 0.308 nan 8.360 nan 0.000 0.459 24 Y N 0.573 120.783 120.300 -0.150 0.000 2.242 24 Y HA -0.146 4.403 4.550 -0.002 0.000 0.291 24 Y C 1.950 177.828 175.900 -0.037 0.000 1.137 24 Y CA 0.888 58.917 58.100 -0.118 0.000 1.181 24 Y CB -0.177 38.174 38.460 -0.182 0.000 0.989 24 Y HN -0.128 nan 8.280 nan 0.000 0.527 25 V N -0.988 118.872 119.914 -0.090 0.000 2.453 25 V HA -0.220 3.900 4.120 -0.001 0.000 0.247 25 V C 2.422 178.504 176.094 -0.019 0.000 1.048 25 V CA 1.953 64.222 62.300 -0.052 0.000 1.049 25 V CB -0.659 31.281 31.823 0.194 0.000 0.672 25 V HN 0.365 nan 8.190 nan 0.000 0.457 26 S N -0.270 115.441 115.700 0.018 0.000 2.382 26 S HA -0.251 4.218 4.470 -0.001 0.000 0.228 26 S C 1.919 176.526 174.600 0.012 0.000 1.027 26 S CA 2.170 60.393 58.200 0.038 0.000 0.991 26 S CB -0.343 62.883 63.200 0.044 0.000 0.823 26 S HN 0.524 nan 8.310 nan 0.000 0.469 27 M N 0.992 120.577 119.600 -0.026 0.000 2.175 27 M HA 0.010 4.490 4.480 -0.001 0.000 0.264 27 M C 2.040 178.370 176.300 0.050 0.000 1.063 27 M CA 1.282 56.581 55.300 -0.003 0.000 1.119 27 M CB -1.000 31.586 32.600 -0.023 0.000 1.377 27 M HN 0.317 nan 8.290 nan 0.000 0.415 28 C N 1.458 120.705 119.300 -0.088 0.000 2.425 28 C HA -0.122 4.337 4.460 -0.001 0.000 0.277 28 C C 1.053 176.171 174.990 0.213 0.000 1.280 28 C CA 1.353 60.396 59.018 0.041 0.000 1.744 28 C CB -1.559 26.061 27.740 -0.200 0.000 1.989 28 C HN 0.717 nan 8.230 nan 0.000 0.491 29 D N -0.337 120.112 120.400 0.081 0.000 3.123 29 D HA 0.132 4.772 4.640 -0.001 0.000 0.305 29 D C 0.604 176.915 176.300 0.017 0.000 1.373 29 D CA 0.154 54.182 54.000 0.046 0.000 0.889 29 D CB -0.385 40.444 40.800 0.047 0.000 1.070 29 D HN 0.424 nan 8.370 nan 0.000 0.494 30 S N -0.441 115.261 115.700 0.004 0.000 2.588 30 S HA 0.326 4.795 4.470 -0.001 0.000 0.245 30 S C 0.116 174.667 174.600 -0.081 0.000 1.021 30 S CA -0.633 57.557 58.200 -0.017 0.000 1.006 30 S CB -0.199 63.008 63.200 0.012 0.000 0.830 30 S HN 0.261 nan 8.310 nan 0.000 0.468 35 P HA 0.144 nan 4.420 nan 0.000 0.272 35 P C -0.218 177.060 177.300 -0.037 0.000 1.223 35 P CA -0.315 62.758 63.100 -0.046 0.000 0.784 35 P CB 0.486 32.160 31.700 -0.044 0.000 0.923 36 K N 2.429 122.818 120.400 -0.018 0.000 2.367 36 K HA -0.030 4.290 4.320 -0.001 0.000 0.275 36 K C 0.565 177.120 176.600 -0.076 0.000 1.125 36 K CA 0.236 56.517 56.287 -0.010 0.000 1.133 36 K CB 0.582 33.110 32.500 0.046 0.000 0.875 36 K HN 0.428 nan 8.250 nan 0.000 0.467 37 R N 2.626 123.103 120.500 -0.039 0.000 2.276 37 R HA 0.052 4.391 4.340 -0.001 0.000 0.195 37 R C 1.896 178.200 176.300 0.007 0.000 0.908 37 R CA 0.757 56.819 56.100 -0.063 0.000 1.083 37 R CB -0.008 30.282 30.300 -0.017 0.000 1.182 37 R HN 0.693 nan 8.270 nan 0.000 0.608 38 A N 0.548 123.424 122.820 0.093 0.000 1.908 38 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 38 A C 2.079 179.768 177.584 0.175 0.000 1.181 38 A CA 2.110 54.247 52.037 0.166 0.000 0.627 38 A CB -0.807 18.266 19.000 0.121 0.000 0.818 38 A HN 0.400 nan 8.150 nan 0.000 0.445 39 S N -1.081 114.692 115.700 0.120 0.000 2.368 39 S HA -0.140 4.330 4.470 -0.001 0.000 0.225 39 S C 2.093 176.739 174.600 0.076 0.000 1.030 39 S CA 1.704 60.023 58.200 0.200 0.000 0.999 39 S CB -0.409 62.960 63.200 0.281 0.000 0.844 39 S HN 0.552 nan 8.310 nan 0.000 0.459 40 M N 0.342 119.753 119.600 -0.315 0.000 2.159 40 M HA -0.075 4.404 4.480 -0.001 0.000 0.263 40 M C 2.068 178.351 176.300 -0.028 0.000 1.063 40 M CA 1.163 56.213 55.300 -0.416 0.000 1.110 40 M CB -0.430 31.822 32.600 -0.580 0.000 1.374 40 M HN 0.218 nan 8.290 nan 0.000 0.411 41 V N -0.476 119.460 119.914 0.036 0.000 2.237 41 V HA -0.304 3.816 4.120 -0.001 0.000 0.245 41 V C 2.320 178.516 176.094 0.170 0.000 1.046 41 V CA 2.458 64.828 62.300 0.117 0.000 1.007 41 V CB -1.002 30.970 31.823 0.248 0.000 0.638 41 V HN 0.481 nan 8.190 nan 0.000 0.445 42 H N 0.320 119.490 119.070 0.167 0.000 2.319 42 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 42 H C 2.555 177.903 175.328 0.034 0.000 1.092 42 H CA 2.090 58.220 56.048 0.137 0.000 1.302 42 H CB -0.412 29.409 29.762 0.098 0.000 1.373 42 H HN 0.378 nan 8.280 nan 0.000 0.497 43 S N -0.797 114.882 115.700 -0.035 0.000 2.383 43 S HA -0.148 4.322 4.470 -0.001 0.000 0.229 43 S C 2.128 176.581 174.600 -0.245 0.000 1.030 43 S CA 1.358 59.521 58.200 -0.063 0.000 1.002 43 S CB -0.539 62.897 63.200 0.394 0.000 0.829 43 S HN 0.425 nan 8.310 nan 0.000 0.467 44 L N 0.959 122.078 121.223 -0.174 0.000 2.240 44 L HA 0.309 4.649 4.340 -0.001 0.000 0.211 44 L C 1.947 178.756 176.870 -0.101 0.000 1.106 44 L CA 1.324 56.020 54.840 -0.241 0.000 0.793 44 L CB -0.474 41.592 42.059 0.011 0.000 0.927 44 L HN 0.401 nan 8.230 nan 0.000 0.446 45 I N -0.573 119.915 120.570 -0.136 0.000 2.286 45 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 45 I C 2.452 178.422 176.117 -0.244 0.000 1.104 45 I CA 1.373 62.589 61.300 -0.140 0.000 1.397 45 I CB -0.195 37.723 38.000 -0.136 0.000 1.072 45 I HN 0.391 nan 8.210 nan 0.000 0.417 46 E N 1.567 121.475 120.200 -0.486 0.000 2.077 46 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 46 E C 2.228 178.572 176.600 -0.428 0.000 0.989 46 E CA 1.315 57.259 56.400 -0.760 0.000 0.800 46 E CB -0.044 29.137 29.700 -0.864 0.000 0.746 46 E HN 0.456 nan 8.360 nan 0.000 0.452 47 A N -0.068 122.571 122.820 -0.302 0.000 2.019 47 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 47 A C 1.474 178.934 177.584 -0.207 0.000 1.164 47 A CA 1.103 52.997 52.037 -0.240 0.000 0.644 47 A CB -0.643 18.141 19.000 -0.361 0.000 0.805 47 A HN 0.472 nan 8.150 nan 0.000 0.449 48 Y N -1.479 118.719 120.300 -0.170 0.000 2.466 48 Y HA 0.348 4.898 4.550 -0.001 0.000 0.272 48 Y C 1.597 177.471 175.900 -0.043 0.000 1.169 48 Y CA 0.297 58.341 58.100 -0.093 0.000 1.285 48 Y CB 0.019 38.425 38.460 -0.091 0.000 1.078 48 Y HN 0.494 nan 8.280 nan 0.000 0.523 49 A N -0.538 122.333 122.820 0.085 0.000 2.899 49 A HA -0.265 4.055 4.320 -0.001 0.000 0.257 49 A C 1.297 179.036 177.584 0.260 0.000 1.335 49 A CA 1.222 53.388 52.037 0.216 0.000 0.924 49 A CB -2.151 16.930 19.000 0.135 0.000 1.105 49 A HN 0.537 nan 8.150 nan 0.000 0.765 50 L N -1.106 120.215 121.223 0.163 0.000 2.201 50 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 50 L C 2.408 179.329 176.870 0.084 0.000 1.105 50 L CA 1.837 56.719 54.840 0.069 0.000 0.775 50 L CB -0.802 41.237 42.059 -0.032 0.000 0.913 50 L HN 0.934 nan 8.230 nan 0.000 0.440 51 H N -0.624 118.379 119.070 -0.113 0.000 2.456 51 H HA -0.115 4.440 4.556 -0.001 0.000 0.296 51 H C 1.888 177.225 175.328 0.016 0.000 1.079 51 H CA 0.779 56.783 56.048 -0.073 0.000 1.322 51 H CB -0.171 29.605 29.762 0.022 0.000 1.388 51 H HN 0.234 nan 8.280 nan 0.000 0.538 52 K N 0.298 120.569 120.400 -0.215 0.000 2.365 52 K HA -0.065 4.255 4.320 -0.001 0.000 0.199 52 K C 1.542 178.098 176.600 -0.073 0.000 1.045 52 K CA 1.004 57.148 56.287 -0.239 0.000 0.962 52 K CB 0.216 32.593 32.500 -0.205 0.000 0.759 52 K HN 0.390 nan 8.250 nan 0.000 0.469 53 Q N -0.363 119.423 119.800 -0.023 0.000 2.319 53 Q HA 0.200 4.539 4.340 -0.001 0.000 0.202 53 Q C 0.147 176.146 176.000 -0.001 0.000 0.896 53 Q CA 0.278 56.075 55.803 -0.010 0.000 0.942 53 Q CB 0.529 29.264 28.738 -0.005 0.000 1.083 53 Q HN 0.191 nan 8.270 nan 0.000 0.510 54 M N -0.592 119.015 119.600 0.012 0.000 2.821 54 M HA 0.420 4.900 4.480 -0.001 0.000 0.304 54 M C -0.420 175.926 176.300 0.076 0.000 1.233 54 M CA -0.947 54.380 55.300 0.044 0.000 0.851 54 M CB 1.876 34.510 32.600 0.056 0.000 1.723 54 M HN -0.204 nan 8.290 nan 0.000 0.493 55 R N 1.512 122.068 120.500 0.093 0.000 2.215 55 R HA 0.496 4.836 4.340 -0.001 0.000 0.337 55 R C -1.322 175.065 176.300 0.145 0.000 1.010 55 R CA -0.277 55.878 56.100 0.090 0.000 0.871 55 R CB 0.200 30.533 30.300 0.055 0.000 1.134 55 R HN 0.646 nan 8.270 nan 0.000 0.477 56 I N 5.307 125.982 120.570 0.176 0.000 2.452 56 I HA 0.104 4.274 4.170 -0.001 0.000 0.287 56 I C -0.377 175.799 176.117 0.098 0.000 1.079 56 I CA -0.366 61.067 61.300 0.222 0.000 1.387 56 I CB 1.268 39.456 38.000 0.314 0.000 1.404 56 I HN 0.310 nan 8.210 nan 0.000 0.522 57 V N 7.117 127.051 119.914 0.033 0.000 2.487 57 V HA 0.217 4.337 4.120 -0.001 0.000 0.298 57 V C 0.192 176.219 176.094 -0.112 0.000 1.028 57 V CA -0.994 61.285 62.300 -0.035 0.000 0.860 57 V CB 1.789 33.585 31.823 -0.045 0.000 0.991 57 V HN 0.660 nan 8.190 nan 0.000 0.427 58 K N 7.428 127.760 120.400 -0.115 0.000 2.416 58 K HA 0.245 4.564 4.320 -0.001 0.000 0.283 58 K C -2.236 174.239 176.600 -0.207 0.000 1.037 58 K CA -0.992 55.190 56.287 -0.174 0.000 0.995 58 K CB 0.871 33.294 32.500 -0.129 0.000 0.938 58 K HN 0.430 nan 8.250 nan 0.000 0.475 59 P HA 0.143 nan 4.420 nan 0.000 0.279 59 P C -1.233 175.925 177.300 -0.237 0.000 1.239 59 P CA -0.294 62.593 63.100 -0.355 0.000 0.789 59 P CB 1.199 32.474 31.700 -0.707 0.000 0.933 60 K N 0.942 121.237 120.400 -0.175 0.000 2.098 60 K HA 0.454 4.774 4.320 -0.001 0.000 0.244 60 K C -0.336 176.200 176.600 -0.108 0.000 1.014 60 K CA -0.930 55.289 56.287 -0.113 0.000 0.917 60 K CB 0.727 33.179 32.500 -0.080 0.000 1.072 60 K HN 0.177 nan 8.250 nan 0.000 0.477 61 V N 1.838 121.709 119.914 -0.071 0.000 2.394 61 V HA 0.292 4.411 4.120 -0.001 0.000 0.282 61 V C -0.096 175.964 176.094 -0.056 0.000 1.031 61 V CA -0.958 61.303 62.300 -0.065 0.000 0.881 61 V CB 1.225 33.018 31.823 -0.050 0.000 0.982 61 V HN 0.898 nan 8.190 nan 0.000 0.451 62 A N 4.459 127.241 122.820 -0.064 0.000 2.511 62 A HA 0.472 4.792 4.320 -0.001 0.000 0.242 62 A C 0.765 178.332 177.584 -0.028 0.000 1.069 62 A CA 0.274 52.288 52.037 -0.039 0.000 0.763 62 A CB 0.061 19.042 19.000 -0.032 0.000 1.001 62 A HN 1.116 nan 8.150 nan 0.000 0.498 63 S N 3.236 118.942 115.700 0.010 0.000 2.672 63 S HA 0.435 4.904 4.470 -0.001 0.000 0.276 63 S C 1.263 175.904 174.600 0.070 0.000 1.207 63 S CA -0.689 57.534 58.200 0.038 0.000 1.002 63 S CB 0.715 63.937 63.200 0.036 0.000 0.998 63 S HN 0.578 nan 8.310 nan 0.000 0.542 64 M N 1.174 120.837 119.600 0.105 0.000 2.082 64 M HA -0.145 4.335 4.480 -0.001 0.000 0.258 64 M C 2.038 178.400 176.300 0.104 0.000 1.069 64 M CA 1.845 57.224 55.300 0.131 0.000 1.102 64 M CB -1.814 30.857 32.600 0.118 0.000 1.336 64 M HN 0.860 nan 8.290 nan 0.000 0.404 65 E N -0.056 120.191 120.200 0.078 0.000 2.049 65 E HA -0.231 4.118 4.350 -0.001 0.000 0.198 65 E C 1.932 178.583 176.600 0.085 0.000 1.007 65 E CA 1.546 57.989 56.400 0.071 0.000 0.809 65 E CB -0.233 29.499 29.700 0.053 0.000 0.749 65 E HN 0.600 nan 8.360 nan 0.000 0.450 66 E N 0.302 120.549 120.200 0.078 0.000 2.070 66 E HA -0.212 4.137 4.350 -0.001 0.000 0.197 66 E C 2.111 178.789 176.600 0.129 0.000 1.004 66 E CA 1.290 57.742 56.400 0.086 0.000 0.805 66 E CB -0.159 29.577 29.700 0.060 0.000 0.744 66 E HN 0.312 nan 8.360 nan 0.000 0.451 67 M N 0.079 119.765 119.600 0.144 0.000 2.319 67 M HA -0.043 4.436 4.480 -0.001 0.000 0.265 67 M C 2.270 178.736 176.300 0.276 0.000 1.068 67 M CA 0.887 56.324 55.300 0.227 0.000 1.118 67 M CB 0.023 32.729 32.600 0.176 0.000 1.395 67 M HN 0.071 nan 8.290 nan 0.000 0.435 68 A N -0.252 122.682 122.820 0.189 0.000 2.168 68 A HA -0.049 4.271 4.320 -0.001 0.000 0.215 68 A C 1.992 179.659 177.584 0.138 0.000 1.152 68 A CA 1.231 53.362 52.037 0.157 0.000 0.716 68 A CB -0.875 18.190 19.000 0.109 0.000 0.794 68 A HN 0.404 nan 8.150 nan 0.000 0.465 69 T N -1.295 113.352 114.554 0.156 0.000 2.897 69 T HA -0.111 4.239 4.350 -0.001 0.000 0.271 69 T C 1.259 176.076 174.700 0.196 0.000 1.084 69 T CA 1.819 64.008 62.100 0.149 0.000 1.123 69 T CB -0.235 68.721 68.868 0.147 0.000 0.865 69 T HN 0.617 nan 8.240 nan 0.000 0.496 70 F N -0.209 119.742 119.950 0.001 0.000 2.496 70 F HA 0.303 4.829 4.527 -0.001 0.000 0.274 70 F C 0.669 176.370 175.800 -0.164 0.000 0.924 70 F CA -0.558 57.363 58.000 -0.131 0.000 1.147 70 F CB 0.408 39.261 39.000 -0.245 0.000 0.969 70 F HN 0.031 nan 8.300 nan 0.000 0.749 71 H N 1.710 120.756 119.070 -0.040 0.000 2.582 71 H HA 0.272 4.828 4.556 -0.000 0.000 0.345 71 H C 0.339 175.662 175.328 -0.008 0.000 1.104 71 H CA 0.583 56.586 56.048 -0.074 0.000 1.390 71 H CB 0.958 30.847 29.762 0.211 0.000 1.461 71 H HN 0.142 nan 8.280 nan 0.000 0.551 72 T N -0.625 113.992 114.554 0.105 0.000 2.898 72 T HA -0.003 4.346 4.350 -0.001 0.000 0.301 72 T C 1.094 175.864 174.700 0.117 0.000 1.049 72 T CA -0.727 61.421 62.100 0.080 0.000 1.095 72 T CB 0.989 69.892 68.868 0.058 0.000 0.976 72 T HN 0.472 nan 8.240 nan 0.000 0.539 73 D N 1.494 121.937 120.400 0.070 0.000 2.178 73 D HA -0.102 4.537 4.640 -0.001 0.000 0.201 73 D C 2.297 178.603 176.300 0.009 0.000 0.980 73 D CA 1.391 55.416 54.000 0.042 0.000 0.842 73 D CB -0.194 40.624 40.800 0.031 0.000 0.948 73 D HN 0.795 nan 8.370 nan 0.000 0.472 74 A N 0.526 123.367 122.820 0.035 0.000 1.940 74 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 74 A C 2.080 179.602 177.584 -0.103 0.000 1.176 74 A CA 1.288 53.346 52.037 0.035 0.000 0.631 74 A CB -0.830 18.243 19.000 0.122 0.000 0.814 74 A HN 0.373 nan 8.150 nan 0.000 0.446 75 Y N 0.150 120.288 120.300 -0.270 0.000 2.243 75 Y HA 0.030 4.581 4.550 0.002 0.000 0.293 75 Y C 1.870 177.618 175.900 -0.253 0.000 1.124 75 Y CA 1.256 59.033 58.100 -0.537 0.000 1.159 75 Y CB -0.348 37.930 38.460 -0.303 0.000 1.008 75 Y HN 0.181 nan 8.280 nan 0.000 0.527 76 L N 0.093 121.136 121.223 -0.300 0.000 2.046 76 L HA -0.270 4.069 4.340 -0.001 0.000 0.208 76 L C 2.469 179.148 176.870 -0.319 0.000 1.077 76 L CA 1.770 56.452 54.840 -0.263 0.000 0.747 76 L CB -0.632 41.431 42.059 0.007 0.000 0.896 76 L HN 0.282 nan 8.230 nan 0.000 0.432 77 Q N -1.179 118.473 119.800 -0.248 0.000 2.170 77 Q HA -0.265 4.075 4.340 -0.001 0.000 0.203 77 Q C 2.079 177.916 176.000 -0.272 0.000 0.976 77 Q CA 1.665 57.314 55.803 -0.257 0.000 0.858 77 Q CB -0.227 28.433 28.738 -0.128 0.000 0.907 77 Q HN 0.523 nan 8.270 nan 0.000 0.433 78 H N 0.639 119.496 119.070 -0.355 0.000 2.357 78 H HA -0.041 4.515 4.556 0.000 0.000 0.301 78 H C 1.785 176.914 175.328 -0.331 0.000 1.082 78 H CA 1.277 57.141 56.048 -0.306 0.000 1.342 78 H CB -0.084 29.456 29.762 -0.370 0.000 1.389 78 H HN 0.119 nan 8.280 nan 0.000 0.511 79 L N 0.073 121.038 121.223 -0.430 0.000 2.083 79 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 79 L C 2.541 179.207 176.870 -0.340 0.000 1.083 79 L CA 1.426 56.076 54.840 -0.317 0.000 0.752 79 L CB -0.410 41.564 42.059 -0.142 0.000 0.899 79 L HN 0.497 nan 8.230 nan 0.000 0.433 80 Q N 0.024 119.466 119.800 -0.597 0.000 1.967 80 Q HA -0.239 4.100 4.340 -0.001 0.000 0.202 80 Q C 2.193 177.956 176.000 -0.395 0.000 0.985 80 Q CA 1.558 56.953 55.803 -0.681 0.000 0.839 80 Q CB -0.161 28.101 28.738 -0.793 0.000 0.906 80 Q HN 0.448 nan 8.270 nan 0.000 0.423 81 K N 0.188 120.357 120.400 -0.384 0.000 2.015 81 K HA -0.222 4.097 4.320 -0.001 0.000 0.220 81 K C 2.154 178.549 176.600 -0.342 0.000 1.055 81 K CA 2.071 58.164 56.287 -0.323 0.000 0.951 81 K CB -0.543 31.746 32.500 -0.352 0.000 0.725 81 K HN 0.039 nan 8.250 nan 0.000 0.449 82 V N 0.865 120.486 119.914 -0.489 0.000 2.343 82 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 82 V C 2.503 178.473 176.094 -0.206 0.000 1.051 82 V CA 2.092 64.166 62.300 -0.375 0.000 1.036 82 V CB -0.551 31.015 31.823 -0.427 0.000 0.654 82 V HN 0.429 nan 8.190 nan 0.000 0.451 83 S N -0.498 115.090 115.700 -0.187 0.000 2.370 83 S HA -0.323 4.147 4.470 -0.001 0.000 0.226 83 S C 2.099 176.648 174.600 -0.086 0.000 1.033 83 S CA 2.190 60.328 58.200 -0.104 0.000 1.011 83 S CB -0.302 62.882 63.200 -0.026 0.000 0.852 83 S HN 0.591 nan 8.310 nan 0.000 0.457 84 Q N 0.911 120.647 119.800 -0.107 0.000 2.119 84 Q HA -0.040 4.299 4.340 -0.001 0.000 0.201 84 Q C 1.579 177.543 176.000 -0.060 0.000 0.972 84 Q CA 1.888 57.644 55.803 -0.078 0.000 0.847 84 Q CB -0.167 28.515 28.738 -0.093 0.000 0.903 84 Q HN 0.798 nan 8.270 nan 0.000 0.433 85 E N -1.755 118.403 120.200 -0.070 0.000 2.430 85 E HA 0.520 4.869 4.350 -0.001 0.000 0.253 85 E C 0.412 176.992 176.600 -0.034 0.000 0.903 85 E CA 0.248 56.625 56.400 -0.039 0.000 1.082 85 E CB 0.068 29.756 29.700 -0.021 0.000 1.751 85 E HN 0.236 nan 8.360 nan 0.000 0.530 86 G N 0.856 109.637 108.800 -0.032 0.000 2.430 86 G HA2 0.077 4.037 3.960 -0.001 0.000 0.300 86 G HA3 0.077 4.037 3.960 -0.001 0.000 0.300 86 G C -1.336 173.565 174.900 0.003 0.000 1.330 86 G CA -0.082 45.009 45.100 -0.016 0.000 0.813 86 G HN 0.300 nan 8.290 nan 0.000 0.487 87 D N 0.265 120.680 120.400 0.025 0.000 2.348 87 D HA 0.056 4.695 4.640 -0.001 0.000 0.248 87 D C 0.122 176.470 176.300 0.080 0.000 1.142 87 D CA 0.007 54.042 54.000 0.059 0.000 0.904 87 D CB -0.519 40.320 40.800 0.065 0.000 0.901 87 D HN 0.263 nan 8.370 nan 0.000 0.523 88 D N 0.887 121.332 120.400 0.075 0.000 2.405 88 D HA -0.096 4.544 4.640 -0.001 0.000 0.232 88 D C 0.082 176.451 176.300 0.115 0.000 1.240 88 D CA 0.331 54.381 54.000 0.083 0.000 0.881 88 D CB 0.267 41.117 40.800 0.083 0.000 1.222 88 D HN 0.025 nan 8.370 nan 0.000 0.482 89 D N 0.025 120.474 120.400 0.081 0.000 2.551 89 D HA -0.078 4.561 4.640 -0.001 0.000 0.248 89 D C -0.828 175.519 176.300 0.078 0.000 1.238 89 D CA 0.424 54.465 54.000 0.068 0.000 1.236 89 D CB -0.421 40.396 40.800 0.029 0.000 1.133 89 D HN 0.287 nan 8.370 nan 0.000 0.504 90 H N 2.377 121.489 119.070 0.069 0.000 2.552 90 H HA 0.234 4.789 4.556 -0.002 0.000 0.311 90 H C -1.243 174.146 175.328 0.101 0.000 1.071 90 H CA -1.823 54.285 56.048 0.100 0.000 1.307 90 H CB 1.443 31.295 29.762 0.151 0.000 1.416 90 H HN 0.202 nan 8.280 nan 0.000 0.464 91 P HA -0.166 nan 4.420 nan 0.000 0.216 91 P C 0.016 177.343 177.300 0.045 0.000 1.150 91 P CA 1.282 64.370 63.100 -0.020 0.000 0.843 91 P CB 0.504 32.149 31.700 -0.092 0.000 0.787 92 D N -1.159 119.350 120.400 0.182 0.000 2.339 92 D HA 0.041 4.680 4.640 -0.001 0.000 0.217 92 D C 1.913 178.160 176.300 -0.088 0.000 1.050 92 D CA 0.246 54.247 54.000 0.002 0.000 0.856 92 D CB -0.130 40.708 40.800 0.063 0.000 0.922 92 D HN 0.066 nan 8.370 nan 0.000 0.518 93 S N 0.501 116.335 115.700 0.223 0.000 2.356 93 S HA -0.104 4.366 4.470 -0.001 0.000 0.223 93 S C 1.858 176.531 174.600 0.121 0.000 1.032 93 S CA 0.603 58.978 58.200 0.292 0.000 1.005 93 S CB 0.025 63.424 63.200 0.331 0.000 0.867 93 S HN 0.252 nan 8.310 nan 0.000 0.449 94 I N 1.713 122.307 120.570 0.041 0.000 2.226 94 I HA -0.110 4.059 4.170 -0.001 0.000 0.245 94 I C 2.455 178.526 176.117 -0.077 0.000 1.100 94 I CA 1.313 62.612 61.300 -0.002 0.000 1.374 94 I CB -1.582 36.408 38.000 -0.016 0.000 1.057 94 I HN 0.271 nan 8.210 nan 0.000 0.413 95 E N 0.661 120.733 120.200 -0.212 0.000 2.333 95 E HA -0.213 4.136 4.350 -0.001 0.000 0.198 95 E C 0.956 177.287 176.600 -0.449 0.000 1.007 95 E CA 1.278 57.442 56.400 -0.392 0.000 0.845 95 E CB -0.173 29.156 29.700 -0.618 0.000 0.766 95 E HN 0.544 nan 8.360 nan 0.000 0.507 96 Y N -1.564 118.710 120.300 -0.043 0.000 2.660 96 Y HA 0.399 4.949 4.550 -0.000 0.000 0.254 96 Y C 1.446 177.396 175.900 0.083 0.000 1.176 96 Y CA -0.107 58.009 58.100 0.027 0.000 1.195 96 Y CB 0.877 39.397 38.460 0.100 0.000 1.190 96 Y HN 0.106 nan 8.280 nan 0.000 0.535 97 G N -0.268 108.619 108.800 0.144 0.000 2.234 97 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 97 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 97 G C -0.058 174.899 174.900 0.095 0.000 0.987 97 G CA -0.103 45.054 45.100 0.095 0.000 0.625 97 G HN 0.082 nan 8.290 nan 0.000 0.532 98 L N 1.249 122.580 121.223 0.180 0.000 2.410 98 L HA 0.613 4.952 4.340 -0.001 0.000 0.273 98 L C 1.167 178.098 176.870 0.103 0.000 1.144 98 L CA 1.378 56.315 54.840 0.162 0.000 0.863 98 L CB 0.018 42.237 42.059 0.267 0.000 1.140 98 L HN 0.731 nan 8.230 nan 0.000 0.463 99 G N 2.175 111.008 108.800 0.056 0.000 2.510 99 G HA2 0.080 4.040 3.960 -0.001 0.000 0.277 99 G HA3 0.080 4.040 3.960 -0.001 0.000 0.277 99 G C -0.074 174.863 174.900 0.061 0.000 1.223 99 G CA -0.256 44.882 45.100 0.063 0.000 0.887 99 G HN 0.333 nan 8.290 nan 0.000 0.485 100 Y N 1.001 121.258 120.300 -0.072 0.000 2.145 100 Y HA -0.024 4.525 4.550 -0.001 0.000 0.286 100 Y C 2.497 178.276 175.900 -0.202 0.000 1.145 100 Y CA 2.670 60.715 58.100 -0.092 0.000 1.148 100 Y CB 0.031 38.440 38.460 -0.084 0.000 0.981 100 Y HN 0.380 nan 8.280 nan 0.000 0.507 101 D N -1.493 118.748 120.400 -0.266 0.000 2.264 101 D HA -0.127 4.513 4.640 -0.001 0.000 0.208 101 D C 0.335 176.122 176.300 -0.854 0.000 0.966 101 D CA 1.134 54.737 54.000 -0.662 0.000 0.864 101 D CB -0.129 40.370 40.800 -0.502 0.000 0.933 101 D HN 0.193 nan 8.370 nan 0.000 0.499 102 C N 1.551 120.586 119.300 -0.442 0.000 3.517 102 C HA 0.265 4.724 4.460 -0.001 0.000 0.202 102 C C -2.524 172.416 174.990 -0.082 0.000 1.370 102 C CA -1.699 57.089 59.018 -0.383 0.000 1.308 102 C CB -0.279 27.216 27.740 -0.408 0.000 1.840 102 C HN -0.069 nan 8.230 nan 0.000 0.525 103 P HA 0.038 nan 4.420 nan 0.000 0.261 103 P C -0.336 177.103 177.300 0.231 0.000 1.158 103 P CA 0.976 64.154 63.100 0.129 0.000 0.758 103 P CB 0.477 32.245 31.700 0.115 0.000 0.763 104 A N 3.519 126.432 122.820 0.155 0.000 2.301 104 A HA 0.697 5.017 4.320 -0.001 0.000 0.298 104 A C 0.173 177.786 177.584 0.048 0.000 1.185 104 A CA 0.293 52.407 52.037 0.129 0.000 0.830 104 A CB 0.277 19.344 19.000 0.112 0.000 1.112 104 A HN 0.531 nan 8.150 nan 0.000 0.508 105 T N 0.894 115.439 114.554 -0.016 0.000 2.661 105 T HA 0.322 4.671 4.350 -0.001 0.000 0.305 105 T C -1.040 173.611 174.700 -0.082 0.000 1.441 105 T CA -0.938 61.132 62.100 -0.050 0.000 0.999 105 T CB 0.764 69.589 68.868 -0.072 0.000 1.650 105 T HN 0.651 nan 8.240 nan 0.000 0.489 106 E N 0.287 120.444 120.200 -0.071 0.000 2.259 106 E HA 0.471 4.821 4.350 -0.001 0.000 0.281 106 E C 0.906 177.458 176.600 -0.081 0.000 1.027 106 E CA 0.245 56.605 56.400 -0.066 0.000 0.838 106 E CB 0.927 30.601 29.700 -0.044 0.000 1.066 106 E HN 1.040 nan 8.360 nan 0.000 0.401 107 G N 3.141 111.903 108.800 -0.064 0.000 2.213 107 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.236 107 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.236 107 G C 0.945 175.797 174.900 -0.080 0.000 0.991 107 G CA -0.032 45.037 45.100 -0.053 0.000 0.629 107 G HN 0.524 nan 8.290 nan 0.000 0.517 108 I N 0.542 121.012 120.570 -0.165 0.000 2.145 108 I HA -0.149 4.020 4.170 -0.001 0.000 0.244 108 I C 2.315 178.353 176.117 -0.131 0.000 1.075 108 I CA 2.253 63.371 61.300 -0.303 0.000 1.332 108 I CB -1.118 36.663 38.000 -0.364 0.000 1.033 108 I HN 0.330 nan 8.210 nan 0.000 0.410 109 F N 1.902 121.748 119.950 -0.172 0.000 2.146 109 F HA -0.213 4.313 4.527 -0.001 0.000 0.298 109 F C 2.356 178.116 175.800 -0.066 0.000 1.096 109 F CA 1.636 59.560 58.000 -0.127 0.000 1.275 109 F CB -0.337 38.581 39.000 -0.136 0.000 1.008 109 F HN 0.156 nan 8.300 nan 0.000 0.480 110 D N -0.847 119.540 120.400 -0.022 0.000 2.117 110 D HA -0.257 4.383 4.640 -0.001 0.000 0.197 110 D C 2.036 178.276 176.300 -0.099 0.000 0.987 110 D CA 1.618 55.568 54.000 -0.084 0.000 0.829 110 D CB -0.869 39.938 40.800 0.012 0.000 0.961 110 D HN 0.424 nan 8.370 nan 0.000 0.460 111 Y N 1.876 122.066 120.300 -0.185 0.000 2.097 111 Y HA -0.239 4.310 4.550 -0.002 0.000 0.282 111 Y C 2.340 178.147 175.900 -0.156 0.000 1.152 111 Y CA 2.049 60.045 58.100 -0.173 0.000 1.136 111 Y CB -0.399 37.922 38.460 -0.232 0.000 0.975 111 Y HN -0.050 nan 8.280 nan 0.000 0.498 112 A N 0.742 123.492 122.820 -0.116 0.000 1.883 112 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 112 A C 2.448 179.896 177.584 -0.226 0.000 1.186 112 A CA 2.215 54.161 52.037 -0.151 0.000 0.624 112 A CB -1.658 17.286 19.000 -0.094 0.000 0.822 112 A HN 0.672 nan 8.150 nan 0.000 0.444 113 A N -0.296 122.306 122.820 -0.364 0.000 1.940 113 A HA 0.106 4.425 4.320 -0.001 0.000 0.219 113 A C 2.476 179.963 177.584 -0.162 0.000 1.176 113 A CA 2.280 54.121 52.037 -0.327 0.000 0.631 113 A CB -0.941 17.774 19.000 -0.475 0.000 0.814 113 A HN 1.092 nan 8.150 nan 0.000 0.446 114 A N -0.169 122.576 122.820 -0.126 0.000 1.897 114 A HA 0.019 4.339 4.320 -0.001 0.000 0.215 114 A C 1.999 179.647 177.584 0.106 0.000 1.181 114 A CA 1.439 53.483 52.037 0.013 0.000 0.620 114 A CB -0.406 18.641 19.000 0.079 0.000 0.821 114 A HN 0.409 nan 8.150 nan 0.000 0.443 115 I N 0.110 120.679 120.570 -0.002 0.000 2.202 115 I HA -0.169 4.001 4.170 -0.001 0.000 0.242 115 I C 2.698 178.851 176.117 0.060 0.000 1.091 115 I CA 1.595 62.938 61.300 0.072 0.000 1.368 115 I CB -2.014 35.958 38.000 -0.045 0.000 1.058 115 I HN 0.343 nan 8.210 nan 0.000 0.410 116 G N 0.767 109.578 108.800 0.019 0.000 2.422 116 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.218 116 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.218 116 G C 1.743 176.642 174.900 -0.002 0.000 1.146 116 G CA 0.894 46.016 45.100 0.036 0.000 0.769 116 G HN 0.484 nan 8.290 nan 0.000 0.547 117 G N 1.038 109.813 108.800 -0.041 0.000 2.402 117 G HA2 0.085 4.044 3.960 -0.001 0.000 0.216 117 G HA3 0.085 4.044 3.960 -0.001 0.000 0.216 117 G C 2.072 176.898 174.900 -0.123 0.000 1.162 117 G CA 1.456 46.513 45.100 -0.073 0.000 0.777 117 G HN 0.615 nan 8.290 nan 0.000 0.539 118 A N 0.367 123.077 122.820 -0.184 0.000 1.883 118 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 118 A C 2.524 180.005 177.584 -0.172 0.000 1.186 118 A CA 2.609 54.461 52.037 -0.308 0.000 0.624 118 A CB -1.032 17.690 19.000 -0.463 0.000 0.822 118 A HN 0.303 nan 8.150 nan 0.000 0.444 119 T N 0.051 114.555 114.554 -0.083 0.000 2.777 119 T HA -0.023 4.326 4.350 -0.001 0.000 0.266 119 T C 1.794 176.468 174.700 -0.044 0.000 1.040 119 T CA 1.354 63.421 62.100 -0.055 0.000 1.141 119 T CB -0.354 68.510 68.868 -0.005 0.000 0.868 119 T HN 0.417 nan 8.240 nan 0.000 0.444 120 I N 1.151 121.703 120.570 -0.030 0.000 2.286 120 I HA -0.173 3.996 4.170 -0.001 0.000 0.248 120 I C 2.640 178.737 176.117 -0.034 0.000 1.115 120 I CA 1.080 62.371 61.300 -0.014 0.000 1.392 120 I CB -0.597 37.402 38.000 -0.002 0.000 1.065 120 I HN 0.255 nan 8.210 nan 0.000 0.418 121 T N 0.811 115.323 114.554 -0.070 0.000 2.746 121 T HA -0.148 4.201 4.350 -0.001 0.000 0.267 121 T C 2.075 176.732 174.700 -0.071 0.000 1.039 121 T CA 1.452 63.503 62.100 -0.081 0.000 1.142 121 T CB -0.276 68.513 68.868 -0.132 0.000 0.866 121 T HN 0.479 nan 8.240 nan 0.000 0.444 122 A N 1.435 124.202 122.820 -0.088 0.000 1.902 122 A HA 0.122 4.442 4.320 -0.001 0.000 0.217 122 A C 2.634 180.195 177.584 -0.038 0.000 1.181 122 A CA 1.869 53.859 52.037 -0.079 0.000 0.623 122 A CB -1.077 17.857 19.000 -0.110 0.000 0.818 122 A HN 0.509 nan 8.150 nan 0.000 0.443 123 A N -1.481 121.327 122.820 -0.019 0.000 1.902 123 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 123 A C 2.149 179.760 177.584 0.046 0.000 1.181 123 A CA 1.679 53.730 52.037 0.024 0.000 0.623 123 A CB -0.471 18.550 19.000 0.035 0.000 0.818 123 A HN 0.456 nan 8.150 nan 0.000 0.443 124 Q N -0.344 119.467 119.800 0.019 0.000 2.096 124 Q HA -0.184 4.155 4.340 -0.001 0.000 0.204 124 Q C 2.400 178.413 176.000 0.022 0.000 0.982 124 Q CA 1.775 57.588 55.803 0.018 0.000 0.850 124 Q CB -0.920 27.816 28.738 -0.004 0.000 0.901 124 Q HN 0.744 nan 8.270 nan 0.000 0.422 125 C N 0.240 119.545 119.300 0.007 0.000 2.413 125 C HA -0.124 4.336 4.460 -0.001 0.000 0.276 125 C C 2.860 177.874 174.990 0.039 0.000 1.248 125 C CA 0.463 59.488 59.018 0.010 0.000 1.742 125 C CB -1.256 26.479 27.740 -0.009 0.000 2.017 125 C HN 0.441 nan 8.230 nan 0.000 0.481 126 L N 0.209 121.467 121.223 0.059 0.000 2.046 126 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 126 L C 2.465 179.466 176.870 0.218 0.000 1.077 126 L CA 1.495 56.404 54.840 0.115 0.000 0.747 126 L CB -0.518 41.595 42.059 0.090 0.000 0.896 126 L HN 0.358 nan 8.230 nan 0.000 0.432 127 I N -0.113 120.572 120.570 0.192 0.000 2.252 127 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 127 I C 1.507 177.642 176.117 0.030 0.000 1.102 127 I CA 1.163 62.527 61.300 0.107 0.000 1.385 127 I CB -0.291 37.733 38.000 0.040 0.000 1.064 127 I HN 0.264 nan 8.210 nan 0.000 0.414 128 D N 0.893 121.313 120.400 0.033 0.000 2.363 128 D HA 0.022 4.662 4.640 -0.001 0.000 0.226 128 D C 1.609 177.922 176.300 0.022 0.000 1.020 128 D CA 0.914 54.922 54.000 0.013 0.000 0.892 128 D CB -0.021 40.783 40.800 0.008 0.000 0.900 128 D HN 0.460 nan 8.370 nan 0.000 0.531 129 G N 1.529 110.359 108.800 0.049 0.000 2.168 129 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.257 129 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.257 129 G C 0.890 175.811 174.900 0.035 0.000 0.997 129 G CA 0.704 45.834 45.100 0.051 0.000 0.708 129 G HN 0.422 nan 8.290 nan 0.000 0.520 130 M N -0.176 119.441 119.600 0.029 0.000 2.549 130 M HA 0.212 4.691 4.480 -0.001 0.000 0.260 130 M C 1.237 177.549 176.300 0.020 0.000 1.076 130 M CA 1.889 57.201 55.300 0.019 0.000 1.090 130 M CB -0.311 32.296 32.600 0.013 0.000 1.418 130 M HN 1.063 nan 8.290 nan 0.000 0.486 131 C N -3.223 116.092 119.300 0.025 0.000 3.167 131 C HA 0.418 4.878 4.460 -0.001 0.000 0.348 131 C C 0.288 175.291 174.990 0.021 0.000 1.394 131 C CA -1.072 57.957 59.018 0.018 0.000 1.204 131 C CB 1.038 28.784 27.740 0.008 0.000 1.467 131 C HN 0.158 nan 8.230 nan 0.000 0.446 132 K N -0.190 120.214 120.400 0.007 0.000 2.391 132 K HA 0.453 4.773 4.320 -0.001 0.000 0.197 132 K C -0.249 176.335 176.600 -0.027 0.000 1.087 132 K CA 0.557 56.844 56.287 -0.000 0.000 1.012 132 K CB 0.984 33.485 32.500 0.002 0.000 0.925 132 K HN 0.659 nan 8.250 nan 0.000 0.547 133 V N 0.933 120.827 119.914 -0.033 0.000 2.686 133 V HA 0.631 4.750 4.120 -0.001 0.000 0.306 133 V C -1.116 174.941 176.094 -0.062 0.000 1.065 133 V CA -1.256 61.008 62.300 -0.060 0.000 0.894 133 V CB 1.781 33.566 31.823 -0.064 0.000 1.004 133 V HN 0.094 nan 8.190 nan 0.000 0.424 134 A N 5.821 128.585 122.820 -0.093 0.000 2.359 134 A HA 0.927 5.246 4.320 -0.001 0.000 0.303 134 A C -1.019 176.457 177.584 -0.180 0.000 1.066 134 A CA -0.452 51.526 52.037 -0.099 0.000 0.730 134 A CB 1.015 19.968 19.000 -0.079 0.000 1.211 134 A HN 0.756 nan 8.150 nan 0.000 0.439 135 I N 1.983 122.435 120.570 -0.196 0.000 2.441 135 I HA 0.389 4.559 4.170 -0.001 0.000 0.295 135 I C -0.152 175.742 176.117 -0.371 0.000 0.994 135 I CA -0.552 60.516 61.300 -0.387 0.000 1.144 135 I CB 2.108 39.855 38.000 -0.422 0.000 1.314 135 I HN 0.660 nan 8.210 nan 0.000 0.445 136 N N 4.901 123.307 118.700 -0.491 0.000 2.725 136 N HA 0.212 4.952 4.740 -0.001 0.000 0.248 136 N C -0.018 175.322 175.510 -0.283 0.000 1.402 136 N CA -0.580 52.297 53.050 -0.287 0.000 0.766 136 N CB 0.386 38.766 38.487 -0.178 0.000 1.223 136 N HN 0.577 nan 8.380 nan 0.000 0.515 137 W N 1.057 122.282 121.300 -0.124 0.000 2.359 137 W HA -0.093 4.566 4.660 -0.001 0.000 0.275 137 W C 1.590 177.965 176.519 -0.240 0.000 1.217 137 W CA 0.329 57.456 57.345 -0.362 0.000 1.196 137 W CB 0.259 29.608 29.460 -0.184 0.000 1.129 137 W HN 0.380 nan 8.180 nan 0.000 0.566 138 S N -0.540 115.301 115.700 0.235 0.000 2.603 138 S HA 0.144 4.613 4.470 -0.001 0.000 0.220 138 S C 1.140 175.929 174.600 0.315 0.000 0.967 138 S CA 0.390 58.770 58.200 0.301 0.000 0.920 138 S CB -0.268 63.064 63.200 0.220 0.000 0.773 138 S HN 0.247 nan 8.310 nan 0.000 0.529 139 G N -0.138 108.711 108.800 0.082 0.000 2.606 139 G HA2 0.498 4.457 3.960 -0.001 0.000 0.262 139 G HA3 0.498 4.457 3.960 -0.001 0.000 0.262 139 G C 0.622 175.257 174.900 -0.442 0.000 1.394 139 G CA -0.136 44.954 45.100 -0.016 0.000 1.044 139 G HN 0.658 nan 8.290 nan 0.000 0.553 140 G N -2.355 106.221 108.800 -0.372 0.000 2.142 140 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.225 140 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.225 140 G C -0.004 174.494 174.900 -0.669 0.000 1.015 140 G CA 0.125 44.946 45.100 -0.465 0.000 0.716 140 G HN 0.546 nan 8.290 nan 0.000 0.508 141 W N 1.744 123.094 121.300 0.084 0.000 1.864 141 W HA 0.468 5.128 4.660 -0.000 0.000 0.425 141 W C 1.650 178.302 176.519 0.221 0.000 0.791 141 W CA -0.245 57.201 57.345 0.167 0.000 1.650 141 W CB -0.664 28.943 29.460 0.245 0.000 1.791 141 W HN 0.592 nan 8.180 nan 0.000 0.266 142 H N -1.817 117.284 119.070 0.051 0.000 2.567 142 H HA -0.070 4.486 4.556 -0.001 0.000 0.276 142 H C 1.103 176.402 175.328 -0.049 0.000 1.016 142 H CA 0.618 56.644 56.048 -0.037 0.000 1.186 142 H CB 0.210 29.932 29.762 -0.065 0.000 1.351 142 H HN 0.401 nan 8.280 nan 0.000 0.605 143 H N 1.240 120.542 119.070 0.387 0.000 2.497 143 H HA 0.305 4.860 4.556 -0.001 0.000 0.282 143 H C 1.303 176.752 175.328 0.203 0.000 1.003 143 H CA 0.480 56.651 56.048 0.205 0.000 1.307 143 H CB -0.076 29.863 29.762 0.295 0.000 1.437 143 H HN 0.478 nan 8.280 nan 0.000 0.544 144 A N 2.064 125.120 122.820 0.393 0.000 2.565 144 A HA 0.121 4.441 4.320 -0.001 0.000 0.237 144 A C 0.341 178.133 177.584 0.347 0.000 1.053 144 A CA 0.217 52.474 52.037 0.367 0.000 0.755 144 A CB 0.170 19.468 19.000 0.497 0.000 0.980 144 A HN 0.172 nan 8.150 nan 0.000 0.506 145 K N 0.437 120.967 120.400 0.217 0.000 2.210 145 K HA 0.332 4.652 4.320 -0.001 0.000 0.236 145 K C 1.441 178.006 176.600 -0.059 0.000 1.016 145 K CA -0.033 56.324 56.287 0.117 0.000 0.913 145 K CB 0.823 33.322 32.500 -0.002 0.000 1.141 145 K HN 0.672 nan 8.250 nan 0.000 0.462 146 K N 0.282 120.424 120.400 -0.431 0.000 2.147 146 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 146 K C -0.043 176.363 176.600 -0.323 0.000 1.049 146 K CA 2.000 57.780 56.287 -0.846 0.000 0.936 146 K CB 0.060 32.000 32.500 -0.934 0.000 0.722 146 K HN 0.631 nan 8.250 nan 0.000 0.446 147 D N -0.179 120.033 120.400 -0.313 0.000 2.760 147 D HA 0.127 4.766 4.640 -0.001 0.000 0.314 147 D C -1.000 175.007 176.300 -0.488 0.000 1.464 147 D CA -0.372 53.428 54.000 -0.333 0.000 0.797 147 D CB 0.234 41.016 40.800 -0.031 0.000 1.149 147 D HN 0.404 nan 8.370 nan 0.000 0.455 148 E N 0.234 120.002 120.200 -0.719 0.000 2.381 148 E HA 0.540 4.889 4.350 -0.001 0.000 0.286 148 E C -1.567 174.873 176.600 -0.267 0.000 0.960 148 E CA -0.753 55.422 56.400 -0.375 0.000 0.793 148 E CB 2.087 31.720 29.700 -0.112 0.000 1.225 148 E HN 0.138 nan 8.360 nan 0.000 0.420 149 A N 2.276 125.078 122.820 -0.031 0.000 2.304 149 A HA 0.730 5.049 4.320 -0.001 0.000 0.271 149 A C -0.400 177.197 177.584 0.021 0.000 1.091 149 A CA -0.048 52.032 52.037 0.072 0.000 0.812 149 A CB 1.459 20.536 19.000 0.128 0.000 1.056 149 A HN 0.377 nan 8.150 nan 0.000 0.489 150 S N -0.526 115.181 115.700 0.013 0.000 2.548 150 S HA 0.499 4.969 4.470 -0.001 0.000 0.278 150 S C 0.114 174.728 174.600 0.023 0.000 1.150 150 S CA 0.528 58.760 58.200 0.052 0.000 0.907 150 S CB 0.693 63.993 63.200 0.167 0.000 1.108 150 S HN 2.651 nan 8.310 nan 0.000 0.459 151 G N 2.833 111.512 108.800 -0.201 0.000 2.412 151 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.297 151 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.297 151 G C 0.495 175.388 174.900 -0.012 0.000 0.965 151 G CA 0.793 45.646 45.100 -0.411 0.000 1.134 151 G HN 1.503 nan 8.290 nan 0.000 0.511 152 F N -4.230 115.618 119.950 -0.171 0.000 2.656 152 F HA -0.300 4.226 4.527 -0.002 0.000 0.381 152 F C 1.401 177.059 175.800 -0.237 0.000 0.603 152 F CA 0.512 58.374 58.000 -0.230 0.000 1.335 152 F CB -1.850 37.096 39.000 -0.091 0.000 1.836 152 F HN 0.547 nan 8.300 nan 0.000 0.290 153 C N 0.578 119.932 119.300 0.090 0.000 2.273 153 C HA 0.448 4.908 4.460 -0.001 0.000 0.328 153 C C 1.213 176.243 174.990 0.067 0.000 1.275 153 C CA -0.351 58.818 59.018 0.252 0.000 1.704 153 C CB -0.189 27.867 27.740 0.527 0.000 2.326 153 C HN 0.357 nan 8.230 nan 0.000 0.517 154 Y N 1.132 121.579 120.300 0.245 0.000 2.524 154 Y HA 0.372 4.922 4.550 0.001 0.000 0.270 154 Y C 0.728 176.773 175.900 0.243 0.000 1.094 154 Y CA -0.001 58.248 58.100 0.248 0.000 1.276 154 Y CB 0.378 38.941 38.460 0.172 0.000 1.130 154 Y HN 0.424 nan 8.280 nan 0.000 0.536 155 L N 1.065 122.519 121.223 0.386 0.000 2.464 155 L HA 0.356 4.695 4.340 -0.001 0.000 0.266 155 L C -1.180 175.976 176.870 0.476 0.000 0.965 155 L CA -0.435 54.572 54.840 0.278 0.000 0.833 155 L CB 1.728 43.876 42.059 0.148 0.000 1.296 155 L HN 0.075 nan 8.230 nan 0.000 0.405 156 N N 3.725 122.830 118.700 0.674 0.000 2.807 156 N HA 0.003 4.742 4.740 -0.001 0.000 0.259 156 N C 0.953 176.630 175.510 0.278 0.000 1.149 156 N CA -0.119 53.186 53.050 0.425 0.000 1.042 156 N CB 0.574 39.228 38.487 0.279 0.000 1.367 156 N HN 0.608 nan 8.380 nan 0.000 0.516 157 D N 1.936 122.496 120.400 0.267 0.000 2.149 157 D HA -0.213 4.427 4.640 -0.001 0.000 0.198 157 D C 1.337 177.687 176.300 0.083 0.000 0.990 157 D CA 0.871 54.974 54.000 0.171 0.000 0.839 157 D CB -0.136 40.770 40.800 0.176 0.000 0.948 157 D HN 0.380 nan 8.370 nan 0.000 0.460 158 A N 1.199 124.053 122.820 0.057 0.000 1.883 158 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 158 A C 2.724 180.276 177.584 -0.053 0.000 1.186 158 A CA 1.817 53.858 52.037 0.007 0.000 0.624 158 A CB -0.947 18.049 19.000 -0.006 0.000 0.822 158 A HN 0.207 nan 8.150 nan 0.000 0.444 159 V N 0.241 120.075 119.914 -0.133 0.000 2.343 159 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 159 V C 2.573 178.624 176.094 -0.072 0.000 1.051 159 V CA 1.959 64.137 62.300 -0.202 0.000 1.036 159 V CB -0.764 30.569 31.823 -0.817 0.000 0.654 159 V HN 0.575 nan 8.190 nan 0.000 0.451 160 L N 0.256 121.462 121.223 -0.029 0.000 2.079 160 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 160 L C 2.627 179.530 176.870 0.053 0.000 1.081 160 L CA 1.794 56.667 54.840 0.055 0.000 0.752 160 L CB -1.206 40.918 42.059 0.108 0.000 0.896 160 L HN 0.490 nan 8.230 nan 0.000 0.433 161 G N 0.285 109.107 108.800 0.037 0.000 2.402 161 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 161 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 161 G C 1.596 176.519 174.900 0.039 0.000 1.162 161 G CA 0.522 45.642 45.100 0.032 0.000 0.777 161 G HN 0.269 nan 8.290 nan 0.000 0.539 162 I N 0.401 120.988 120.570 0.028 0.000 2.226 162 I HA -0.130 4.039 4.170 -0.001 0.000 0.245 162 I C 2.659 178.801 176.117 0.042 0.000 1.100 162 I CA 0.683 61.978 61.300 -0.008 0.000 1.374 162 I CB -0.156 37.767 38.000 -0.127 0.000 1.057 162 I HN 0.129 nan 8.210 nan 0.000 0.413 163 L N 0.016 121.305 121.223 0.110 0.000 2.093 163 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 163 L C 2.722 179.649 176.870 0.095 0.000 1.085 163 L CA 0.879 55.799 54.840 0.132 0.000 0.755 163 L CB -0.493 41.652 42.059 0.143 0.000 0.904 163 L HN 0.200 nan 8.230 nan 0.000 0.435 164 R N 0.923 121.472 120.500 0.081 0.000 2.066 164 R HA -0.092 4.248 4.340 -0.001 0.000 0.232 164 R C 2.120 178.473 176.300 0.090 0.000 1.131 164 R CA 1.538 57.681 56.100 0.071 0.000 0.955 164 R CB -0.807 29.527 30.300 0.058 0.000 0.851 164 R HN 0.227 nan 8.270 nan 0.000 0.432 165 L N 0.148 121.441 121.223 0.117 0.000 2.079 165 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 165 L C 2.430 179.435 176.870 0.226 0.000 1.081 165 L CA 1.476 56.450 54.840 0.224 0.000 0.752 165 L CB -0.339 41.838 42.059 0.198 0.000 0.896 165 L HN 0.180 nan 8.230 nan 0.000 0.433 166 R N -0.306 120.273 120.500 0.132 0.000 2.293 166 R HA -0.134 4.205 4.340 -0.001 0.000 0.219 166 R C 2.079 178.407 176.300 0.047 0.000 1.091 166 R CA 0.442 56.601 56.100 0.097 0.000 1.004 166 R CB -0.244 30.102 30.300 0.076 0.000 0.865 166 R HN 0.280 nan 8.270 nan 0.000 0.469 167 R N 0.844 121.364 120.500 0.034 0.000 2.339 167 R HA -0.112 4.227 4.340 -0.001 0.000 0.199 167 R C 1.403 177.659 176.300 -0.072 0.000 1.018 167 R CA 1.118 57.214 56.100 -0.007 0.000 1.036 167 R CB 0.236 30.537 30.300 0.002 0.000 0.899 167 R HN -0.047 nan 8.270 nan 0.000 0.473 168 K N -1.671 118.655 120.400 -0.124 0.000 2.711 168 K HA 0.109 4.429 4.320 -0.001 0.000 0.197 168 K C -0.812 175.492 176.600 -0.492 0.000 1.535 168 K CA 0.174 56.248 56.287 -0.356 0.000 1.170 168 K CB 0.333 32.511 32.500 -0.535 0.000 1.596 168 K HN -0.045 nan 8.250 nan 0.000 0.584 169 F N 2.879 122.823 119.950 -0.009 0.000 2.411 169 F HA 0.419 4.945 4.527 -0.001 0.000 0.352 169 F C 1.001 176.788 175.800 -0.022 0.000 1.123 169 F CA -0.749 57.242 58.000 -0.014 0.000 1.044 169 F CB 1.874 40.872 39.000 -0.004 0.000 1.135 169 F HN 0.028 nan 8.300 nan 0.000 0.461 170 E N 2.156 122.418 120.200 0.105 0.000 2.058 170 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 170 E C 0.251 176.864 176.600 0.022 0.000 0.997 170 E CA 1.198 57.616 56.400 0.030 0.000 0.801 170 E CB 0.154 29.841 29.700 -0.022 0.000 0.746 170 E HN 0.456 nan 8.360 nan 0.000 0.450 171 R N 0.659 121.165 120.500 0.011 0.000 2.480 171 R HA 0.369 4.708 4.340 -0.001 0.000 0.306 171 R C -0.896 175.500 176.300 0.159 0.000 0.958 171 R CA -0.586 55.505 56.100 -0.014 0.000 0.861 171 R CB 1.633 31.661 30.300 -0.454 0.000 1.171 171 R HN -0.009 nan 8.270 nan 0.000 0.445 172 I N 4.279 125.013 120.570 0.273 0.000 2.433 172 I HA 0.291 4.461 4.170 -0.001 0.000 0.292 172 I C -0.433 175.822 176.117 0.231 0.000 1.001 172 I CA -1.119 60.291 61.300 0.183 0.000 1.119 172 I CB 1.489 39.489 38.000 0.000 0.000 1.289 172 I HN 0.435 nan 8.210 nan 0.000 0.438 173 L N 8.094 129.435 121.223 0.195 0.000 2.287 173 L HA 0.433 4.773 4.340 -0.001 0.000 0.287 173 L C -1.258 175.668 176.870 0.094 0.000 1.022 173 L CA -0.320 54.564 54.840 0.074 0.000 0.814 173 L CB 1.041 43.196 42.059 0.158 0.000 1.217 173 L HN 0.482 nan 8.230 nan 0.000 0.420 174 Y N 5.078 125.342 120.300 -0.060 0.000 2.328 174 Y HA 0.684 5.234 4.550 -0.001 0.000 0.337 174 Y C -1.040 174.884 175.900 0.039 0.000 1.008 174 Y CA -0.622 57.468 58.100 -0.017 0.000 1.129 174 Y CB 1.423 39.864 38.460 -0.032 0.000 1.185 174 Y HN 0.414 nan 8.280 nan 0.000 0.476 175 V N 6.543 126.153 119.914 -0.507 0.000 2.407 175 V HA 0.210 4.329 4.120 -0.001 0.000 0.291 175 V C -0.901 174.881 176.094 -0.519 0.000 1.018 175 V CA -0.850 61.255 62.300 -0.325 0.000 0.842 175 V CB 1.492 33.264 31.823 -0.084 0.000 0.996 175 V HN 0.731 nan 8.190 nan 0.000 0.426 176 D N 4.778 125.001 120.400 -0.295 0.000 2.427 176 D HA 0.376 5.016 4.640 -0.001 0.000 0.226 176 D C 0.286 176.676 176.300 0.150 0.000 1.076 176 D CA -0.257 53.689 54.000 -0.090 0.000 0.849 176 D CB 1.771 42.690 40.800 0.198 0.000 1.052 176 D HN 0.466 nan 8.370 nan 0.000 0.515 177 L N 2.749 124.065 121.223 0.155 0.000 2.741 177 L HA 0.188 4.527 4.340 -0.001 0.000 0.237 177 L C 1.143 178.202 176.870 0.314 0.000 1.178 177 L CA -0.290 54.725 54.840 0.291 0.000 0.973 177 L CB 0.111 42.342 42.059 0.287 0.000 1.255 177 L HN 0.313 nan 8.230 nan 0.000 0.498 178 D N 0.588 121.167 120.400 0.298 0.000 2.368 178 D HA -0.037 4.603 4.640 -0.001 0.000 0.240 178 D C 1.018 177.557 176.300 0.398 0.000 1.169 178 D CA -0.179 54.016 54.000 0.326 0.000 0.906 178 D CB 1.943 42.962 40.800 0.365 0.000 1.187 178 D HN -0.007 nan 8.370 nan 0.000 0.435 179 L N 3.280 124.703 121.223 0.334 0.000 2.083 179 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 179 L C 0.465 177.503 176.870 0.281 0.000 1.083 179 L CA 1.708 56.598 54.840 0.085 0.000 0.752 179 L CB -0.459 41.580 42.059 -0.033 0.000 0.899 179 L HN 0.412 nan 8.230 nan 0.000 0.433 180 H N -1.245 118.132 119.070 0.510 0.000 2.505 180 H HA 0.208 4.763 4.556 -0.000 0.000 0.351 180 H C -0.221 175.372 175.328 0.443 0.000 1.151 180 H CA -0.290 56.116 56.048 0.597 0.000 1.339 180 H CB 0.224 30.408 29.762 0.703 0.000 1.483 180 H HN 0.179 nan 8.280 nan 0.000 0.558 181 H N 1.054 120.257 119.070 0.222 0.000 2.886 181 H HA 0.062 4.618 4.556 -0.000 0.000 0.329 181 H C 0.443 175.674 175.328 -0.162 0.000 1.044 181 H CA -0.389 55.455 56.048 -0.340 0.000 1.456 181 H CB 0.514 29.932 29.762 -0.573 0.000 1.464 181 H HN 0.924 nan 8.280 nan 0.000 0.573 182 G N 4.893 113.456 108.800 -0.395 0.000 3.316 182 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.255 182 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.255 182 G C 0.987 175.506 174.900 -0.636 0.000 0.880 182 G CA -0.033 44.806 45.100 -0.435 0.000 1.956 182 G HN 0.856 nan 8.290 nan 0.000 0.634 183 D N 1.005 120.892 120.400 -0.855 0.000 2.144 183 D HA -0.122 4.518 4.640 -0.001 0.000 0.199 183 D C 2.164 178.353 176.300 -0.185 0.000 0.984 183 D CA 1.156 54.827 54.000 -0.549 0.000 0.834 183 D CB -0.667 39.977 40.800 -0.260 0.000 0.955 183 D HN 0.276 nan 8.370 nan 0.000 0.465 184 G N 0.845 109.581 108.800 -0.108 0.000 2.418 184 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 184 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 184 G C 1.907 176.757 174.900 -0.083 0.000 1.158 184 G CA 1.351 46.451 45.100 0.000 0.000 0.771 184 G HN 0.316 nan 8.290 nan 0.000 0.545 185 V N 0.669 120.489 119.914 -0.157 0.000 2.323 185 V HA -0.127 3.993 4.120 -0.001 0.000 0.244 185 V C 2.534 178.570 176.094 -0.096 0.000 1.041 185 V CA 2.129 64.287 62.300 -0.238 0.000 1.025 185 V CB -0.444 31.058 31.823 -0.535 0.000 0.656 185 V HN 0.578 nan 8.190 nan 0.000 0.451 186 E N 0.598 120.768 120.200 -0.052 0.000 2.038 186 E HA -0.325 4.024 4.350 -0.001 0.000 0.195 186 E C 1.837 178.450 176.600 0.021 0.000 1.000 186 E CA 2.112 58.541 56.400 0.048 0.000 0.803 186 E CB -0.201 29.545 29.700 0.078 0.000 0.750 186 E HN 0.635 nan 8.360 nan 0.000 0.448 187 D N -0.004 120.389 120.400 -0.012 0.000 2.149 187 D HA -0.161 4.478 4.640 -0.001 0.000 0.198 187 D C 1.771 178.061 176.300 -0.018 0.000 0.990 187 D CA 1.524 55.529 54.000 0.008 0.000 0.839 187 D CB -0.213 40.608 40.800 0.035 0.000 0.948 187 D HN 0.361 nan 8.370 nan 0.000 0.460 188 A N -0.407 122.318 122.820 -0.159 0.000 1.933 188 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 188 A C 1.299 178.499 177.584 -0.641 0.000 1.175 188 A CA 0.949 52.730 52.037 -0.426 0.000 0.628 188 A CB -0.483 17.956 19.000 -0.936 0.000 0.814 188 A HN 0.280 nan 8.150 nan 0.000 0.444 189 F N -0.572 119.392 119.950 0.023 0.000 2.708 189 F HA 0.202 4.729 4.527 -0.001 0.000 0.300 189 F C 1.888 177.710 175.800 0.036 0.000 1.118 189 F CA 0.111 58.135 58.000 0.039 0.000 1.307 189 F CB 0.186 39.186 39.000 0.001 0.000 0.986 189 F HN 0.004 nan 8.300 nan 0.000 0.522 190 S N 0.218 115.962 115.700 0.073 0.000 2.387 190 S HA -0.194 4.276 4.470 -0.001 0.000 0.230 190 S C 1.250 175.686 174.600 -0.272 0.000 1.035 190 S CA 1.533 59.650 58.200 -0.138 0.000 1.014 190 S CB -0.383 62.612 63.200 -0.342 0.000 0.836 190 S HN 0.397 nan 8.310 nan 0.000 0.466 191 F N 0.965 120.952 119.950 0.061 0.000 2.660 191 F HA 0.341 4.868 4.527 -0.001 0.000 0.302 191 F C 1.036 176.859 175.800 0.039 0.000 1.103 191 F CA -0.149 57.876 58.000 0.041 0.000 1.340 191 F CB 0.185 39.198 39.000 0.021 0.000 1.048 191 F HN 0.021 nan 8.300 nan 0.000 0.551 192 T N -1.218 113.447 114.554 0.185 0.000 2.930 192 T HA 0.415 4.764 4.350 -0.001 0.000 0.290 192 T C 0.729 175.398 174.700 -0.053 0.000 1.052 192 T CA -0.179 61.981 62.100 0.100 0.000 1.017 192 T CB 1.480 70.456 68.868 0.180 0.000 1.137 192 T HN 0.001 nan 8.240 nan 0.000 0.511 193 S N 1.002 116.554 115.700 -0.247 0.000 2.701 193 S HA 0.279 4.749 4.470 -0.001 0.000 0.242 193 S C 1.129 175.615 174.600 -0.190 0.000 1.025 193 S CA -0.586 57.172 58.200 -0.737 0.000 1.016 193 S CB 0.146 62.511 63.200 -1.390 0.000 0.977 193 S HN 0.543 nan 8.310 nan 0.000 0.546 194 K N 1.257 121.645 120.400 -0.020 0.000 2.296 194 K HA 0.295 4.614 4.320 -0.001 0.000 0.200 194 K C 0.159 176.863 176.600 0.173 0.000 1.048 194 K CA 0.429 56.756 56.287 0.067 0.000 0.966 194 K CB 0.059 32.587 32.500 0.047 0.000 0.754 194 K HN 0.363 nan 8.250 nan 0.000 0.466 195 V N 1.774 121.749 119.914 0.102 0.000 2.638 195 V HA 0.356 4.476 4.120 -0.001 0.000 0.306 195 V C -0.727 175.328 176.094 -0.066 0.000 1.052 195 V CA -0.686 61.582 62.300 -0.054 0.000 0.885 195 V CB 2.245 33.688 31.823 -0.633 0.000 0.999 195 V HN 0.089 nan 8.190 nan 0.000 0.424 196 M N 4.664 124.083 119.600 -0.303 0.000 2.294 196 M HA 0.580 5.060 4.480 -0.001 0.000 0.335 196 M C -0.244 175.970 176.300 -0.143 0.000 1.079 196 M CA -0.312 54.767 55.300 -0.368 0.000 0.982 196 M CB 1.884 33.842 32.600 -1.070 0.000 1.651 196 M HN 0.847 nan 8.290 nan 0.000 0.437 197 T N 2.087 116.659 114.554 0.030 0.000 2.797 197 T HA 0.614 4.964 4.350 -0.001 0.000 0.279 197 T C -0.883 173.908 174.700 0.152 0.000 0.991 197 T CA -0.792 61.421 62.100 0.189 0.000 0.979 197 T CB 1.515 70.546 68.868 0.272 0.000 0.943 197 T HN 0.568 nan 8.240 nan 0.000 0.444 198 V N 2.559 122.566 119.914 0.155 0.000 2.531 198 V HA 0.813 4.932 4.120 -0.001 0.000 0.301 198 V C -0.762 175.436 176.094 0.175 0.000 1.034 198 V CA -0.304 62.074 62.300 0.130 0.000 0.865 198 V CB 1.686 33.554 31.823 0.076 0.000 0.995 198 V HN 1.190 nan 8.190 nan 0.000 0.424 199 S N 7.264 123.120 115.700 0.260 0.000 2.594 199 S HA 0.685 5.155 4.470 -0.001 0.000 0.296 199 S C -1.125 173.731 174.600 0.425 0.000 1.124 199 S CA -0.715 57.713 58.200 0.380 0.000 1.011 199 S CB 1.167 64.679 63.200 0.520 0.000 1.016 199 S HN 0.810 nan 8.310 nan 0.000 0.485 200 L N 7.513 128.936 121.223 0.333 0.000 2.264 200 L HA 0.642 4.982 4.340 -0.001 0.000 0.289 200 L C 0.220 177.333 176.870 0.404 0.000 1.044 200 L CA -0.630 54.327 54.840 0.194 0.000 0.807 200 L CB 0.680 42.784 42.059 0.075 0.000 1.192 200 L HN 0.799 nan 8.230 nan 0.000 0.425 201 H N 1.782 121.063 119.070 0.351 0.000 2.918 201 H HA 0.343 4.899 4.556 -0.001 0.000 0.303 201 H C -1.591 173.958 175.328 0.368 0.000 1.380 201 H CA -1.173 55.097 56.048 0.370 0.000 1.134 201 H CB 2.023 32.012 29.762 0.378 0.000 1.842 201 H HN 0.355 nan 8.280 nan 0.000 0.533 202 K N 0.924 121.471 120.400 0.246 0.000 2.258 202 K HA 0.313 4.633 4.320 -0.001 0.000 0.284 202 K C -1.626 175.126 176.600 0.254 0.000 1.051 202 K CA -0.447 55.868 56.287 0.047 0.000 0.923 202 K CB 0.474 32.565 32.500 -0.682 0.000 1.046 202 K HN 0.374 nan 8.250 nan 0.000 0.474 203 F N 3.156 123.147 119.950 0.070 0.000 2.445 203 F HA 0.390 4.917 4.527 -0.001 0.000 0.348 203 F C -1.182 174.656 175.800 0.064 0.000 1.125 203 F CA -0.124 57.959 58.000 0.138 0.000 0.983 203 F CB 1.504 40.566 39.000 0.102 0.000 1.198 203 F HN 0.452 nan 8.300 nan 0.000 0.436 204 S N 4.865 120.364 115.700 -0.335 0.000 2.565 204 S HA 0.468 4.938 4.470 -0.001 0.000 0.269 204 S C -2.916 171.527 174.600 -0.261 0.000 1.153 204 S CA -1.198 56.849 58.200 -0.255 0.000 0.835 204 S CB 2.228 65.364 63.200 -0.108 0.000 1.122 204 S HN 0.322 nan 8.310 nan 0.000 0.462 205 P HA 0.243 nan 4.420 nan 0.000 0.260 205 P C 0.841 178.122 177.300 -0.032 0.000 1.185 205 P CA 1.234 64.261 63.100 -0.122 0.000 0.763 205 P CB -0.051 31.608 31.700 -0.068 0.000 0.776 206 G N 2.535 111.316 108.800 -0.031 0.000 2.184 206 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.264 206 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.264 206 G C -0.045 174.899 174.900 0.073 0.000 0.975 206 G CA -0.444 44.667 45.100 0.019 0.000 0.642 206 G HN 0.532 nan 8.290 nan 0.000 0.536 207 F N 1.366 121.286 119.950 -0.049 0.000 2.411 207 F HA 0.663 5.190 4.527 -0.000 0.000 0.355 207 F C 0.657 176.510 175.800 0.089 0.000 1.117 207 F CA -1.644 56.368 58.000 0.020 0.000 1.139 207 F CB 0.283 39.268 39.000 -0.024 0.000 1.120 207 F HN 0.123 nan 8.300 nan 0.000 0.493 208 F N 9.426 128.994 119.950 -0.636 0.000 2.629 208 F HA 0.126 4.652 4.527 -0.001 0.000 0.377 208 F C -1.385 174.365 175.800 -0.083 0.000 1.101 208 F CA -1.249 56.556 58.000 -0.325 0.000 1.301 208 F CB 0.694 39.513 39.000 -0.301 0.000 1.062 208 F HN 0.418 nan 8.300 nan 0.000 0.583 209 P HA 0.176 nan 4.420 nan 0.000 0.245 209 P C 0.631 177.684 177.300 -0.411 0.000 1.203 209 P CA 1.297 63.683 63.100 -1.190 0.000 0.792 209 P CB 0.632 31.678 31.700 -1.090 0.000 0.997 210 G N -0.341 108.411 108.800 -0.080 0.000 2.184 210 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.206 210 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.206 210 G C 0.319 175.361 174.900 0.238 0.000 0.995 210 G CA 0.280 45.396 45.100 0.027 0.000 0.651 210 G HN 0.599 nan 8.290 nan 0.000 0.511 211 T N -3.078 111.637 114.554 0.268 0.000 2.844 211 T HA 0.729 5.079 4.350 -0.001 0.000 0.274 211 T C 1.474 176.156 174.700 -0.030 0.000 0.991 211 T CA 0.454 62.688 62.100 0.223 0.000 0.983 211 T CB 1.627 70.620 68.868 0.210 0.000 1.310 211 T HN 1.997 nan 8.240 nan 0.000 0.596 212 G N 0.240 108.706 108.800 -0.557 0.000 2.132 212 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.234 212 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.234 212 G C -0.229 174.325 174.900 -0.577 0.000 0.989 212 G CA 0.157 44.728 45.100 -0.881 0.000 0.676 212 G HN 1.105 nan 8.290 nan 0.000 0.522 213 D N -0.966 118.874 120.400 -0.933 0.000 2.362 213 D HA 0.303 4.942 4.640 -0.001 0.000 0.238 213 D C 1.636 177.639 176.300 -0.494 0.000 1.212 213 D CA 0.468 53.771 54.000 -1.161 0.000 0.902 213 D CB 1.155 41.419 40.800 -0.893 0.000 1.180 213 D HN 0.360 nan 8.370 nan 0.000 0.445 214 V N 1.675 121.358 119.914 -0.384 0.000 2.720 214 V HA -0.167 3.953 4.120 -0.001 0.000 0.256 214 V C 1.674 177.734 176.094 -0.056 0.000 1.082 214 V CA 2.472 64.656 62.300 -0.193 0.000 1.101 214 V CB -0.599 31.091 31.823 -0.221 0.000 0.693 214 V HN 0.662 nan 8.190 nan 0.000 0.479 215 S N -0.707 114.913 115.700 -0.134 0.000 2.603 215 S HA -0.006 4.464 4.470 -0.001 0.000 0.220 215 S C 0.784 175.412 174.600 0.047 0.000 0.967 215 S CA 0.297 58.516 58.200 0.032 0.000 0.920 215 S CB -0.371 62.799 63.200 -0.050 0.000 0.773 215 S HN 0.698 nan 8.310 nan 0.000 0.529 216 D N 2.373 122.759 120.400 -0.022 0.000 2.393 216 D HA 0.201 4.840 4.640 -0.001 0.000 0.232 216 D C 0.853 177.161 176.300 0.014 0.000 1.192 216 D CA -0.358 53.623 54.000 -0.031 0.000 0.882 216 D CB 1.187 41.931 40.800 -0.094 0.000 1.038 216 D HN 0.193 nan 8.370 nan 0.000 0.499 217 V N 1.361 121.279 119.914 0.007 0.000 3.432 217 V HA 0.617 4.737 4.120 -0.001 0.000 0.298 217 V C 0.908 176.971 176.094 -0.052 0.000 1.464 217 V CA 0.381 62.685 62.300 0.007 0.000 1.046 217 V CB -0.281 31.566 31.823 0.041 0.000 0.887 217 V HN 0.719 nan 8.190 nan 0.000 0.441 218 G N 0.431 109.174 108.800 -0.095 0.000 2.498 218 G HA2 0.061 4.020 3.960 -0.001 0.000 0.651 218 G HA3 0.061 4.020 3.960 -0.001 0.000 0.651 218 G C -1.321 173.425 174.900 -0.257 0.000 1.284 218 G CA -0.335 44.667 45.100 -0.164 0.000 0.950 218 G HN 0.582 nan 8.290 nan 0.000 0.511 219 L N -0.111 120.886 121.223 -0.376 0.000 2.409 219 L HA 0.748 5.087 4.340 -0.001 0.000 0.255 219 L C 1.438 178.235 176.870 -0.121 0.000 1.027 219 L CA -0.123 54.523 54.840 -0.324 0.000 0.834 219 L CB 1.498 43.251 42.059 -0.511 0.000 1.426 219 L HN 2.516 nan 8.230 nan 0.000 0.411 220 G N 0.925 109.759 108.800 0.058 0.000 2.634 220 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.309 220 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.309 220 G C 0.656 175.607 174.900 0.085 0.000 1.265 220 G CA 0.498 45.689 45.100 0.152 0.000 0.998 220 G HN 0.638 nan 8.290 nan 0.000 0.551 221 K N 1.788 122.257 120.400 0.116 0.000 2.442 221 K HA 0.009 4.328 4.320 -0.001 0.000 0.198 221 K C 2.413 179.041 176.600 0.045 0.000 1.042 221 K CA 1.367 57.694 56.287 0.065 0.000 0.958 221 K CB -0.647 31.878 32.500 0.041 0.000 0.766 221 K HN 0.674 nan 8.250 nan 0.000 0.474 222 G N 0.998 109.838 108.800 0.066 0.000 2.985 222 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.209 222 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.209 222 G C 0.569 175.573 174.900 0.173 0.000 1.165 222 G CA -0.430 44.728 45.100 0.097 0.000 0.776 222 G HN 0.181 nan 8.290 nan 0.000 0.541 223 R N -0.030 120.474 120.500 0.005 0.000 2.502 223 R HA 0.065 4.404 4.340 -0.001 0.000 0.292 223 R C -0.018 176.107 176.300 -0.290 0.000 0.998 223 R CA 0.071 55.979 56.100 -0.320 0.000 1.056 223 R CB -0.134 29.794 30.300 -0.619 0.000 0.939 223 R HN 0.384 nan 8.270 nan 0.000 0.411 224 Y N 1.235 121.495 120.300 -0.066 0.000 4.929 224 Y HA -0.294 4.256 4.550 -0.001 0.000 0.252 224 Y C -0.246 175.424 175.900 -0.383 0.000 0.950 224 Y CA 0.685 58.640 58.100 -0.242 0.000 1.935 224 Y CB -2.549 35.717 38.460 -0.323 0.000 1.440 224 Y HN 0.713 nan 8.280 nan 0.000 0.567 225 Y N -0.921 119.419 120.300 0.065 0.000 2.485 225 Y HA 0.519 5.068 4.550 -0.001 0.000 0.260 225 Y C 0.803 176.695 175.900 -0.013 0.000 1.173 225 Y CA 0.230 58.343 58.100 0.021 0.000 1.252 225 Y CB 0.940 39.428 38.460 0.047 0.000 1.123 225 Y HN -0.026 nan 8.280 nan 0.000 0.524 226 S N 0.543 116.294 115.700 0.084 0.000 2.498 226 S HA 0.611 5.080 4.470 -0.001 0.000 0.317 226 S C -0.775 173.863 174.600 0.064 0.000 1.090 226 S CA -0.586 57.663 58.200 0.082 0.000 1.089 226 S CB 1.446 64.685 63.200 0.066 0.000 0.997 226 S HN -0.136 nan 8.310 nan 0.000 0.470 227 V N 5.288 125.250 119.914 0.079 0.000 2.444 227 V HA 0.508 4.628 4.120 -0.001 0.000 0.294 227 V C -0.566 175.601 176.094 0.122 0.000 1.022 227 V CA -0.843 61.500 62.300 0.072 0.000 0.850 227 V CB 1.744 33.590 31.823 0.038 0.000 0.992 227 V HN 0.776 nan 8.190 nan 0.000 0.426 228 N N 3.227 121.989 118.700 0.103 0.000 2.346 228 N HA 0.516 5.255 4.740 -0.001 0.000 0.289 228 N C -1.171 174.339 175.510 0.001 0.000 1.027 228 N CA -0.348 52.780 53.050 0.131 0.000 0.864 228 N CB 2.762 41.303 38.487 0.091 0.000 1.370 228 N HN 0.354 nan 8.380 nan 0.000 0.481 229 V N 4.192 124.061 119.914 -0.075 0.000 2.266 229 V HA 0.282 4.401 4.120 -0.001 0.000 0.271 229 V C -2.082 173.820 176.094 -0.320 0.000 1.032 229 V CA -1.560 60.644 62.300 -0.161 0.000 0.806 229 V CB 1.179 32.928 31.823 -0.123 0.000 1.052 229 V HN 0.482 nan 8.190 nan 0.000 0.449 230 P HA 0.372 nan 4.420 nan 0.000 0.276 230 P C -0.650 176.609 177.300 -0.068 0.000 1.243 230 P CA 0.182 63.160 63.100 -0.203 0.000 0.768 230 P CB 1.364 32.997 31.700 -0.112 0.000 0.856 231 I N 2.548 123.135 120.570 0.028 0.000 2.785 231 I HA 0.316 4.486 4.170 -0.001 0.000 0.302 231 I C 0.402 176.597 176.117 0.130 0.000 1.069 231 I CA -1.078 60.245 61.300 0.038 0.000 1.045 231 I CB 2.191 40.177 38.000 -0.025 0.000 1.236 231 I HN 0.162 nan 8.210 nan 0.000 0.429 232 Q N 2.081 121.898 119.800 0.028 0.000 2.195 232 Q HA 0.340 4.680 4.340 -0.001 0.000 0.250 232 Q C -1.110 174.930 176.000 0.067 0.000 0.988 232 Q CA -0.888 54.949 55.803 0.056 0.000 0.911 232 Q CB 0.941 29.683 28.738 0.007 0.000 1.258 232 Q HN 0.404 nan 8.270 nan 0.000 0.475 233 D N 0.077 120.532 120.400 0.093 0.000 2.515 233 D HA 0.181 4.820 4.640 -0.001 0.000 0.232 233 D C 1.017 177.339 176.300 0.037 0.000 1.157 233 D CA 1.876 55.947 54.000 0.117 0.000 0.871 233 D CB 0.202 41.035 40.800 0.056 0.000 1.200 233 D HN 0.745 nan 8.370 nan 0.000 0.466 234 G N 1.161 109.998 108.800 0.062 0.000 2.155 234 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.257 234 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.257 234 G C 0.540 175.398 174.900 -0.070 0.000 0.983 234 G CA 0.132 45.233 45.100 0.000 0.000 0.676 234 G HN 0.596 nan 8.290 nan 0.000 0.528 235 I N 0.370 120.827 120.570 -0.188 0.000 2.754 235 I HA 0.368 4.538 4.170 -0.001 0.000 0.285 235 I C 0.599 176.640 176.117 -0.126 0.000 1.166 235 I CA 0.091 61.264 61.300 -0.212 0.000 1.417 235 I CB 0.496 38.259 38.000 -0.396 0.000 1.382 235 I HN 0.346 nan 8.210 nan 0.000 0.588 236 Q N 4.428 124.188 119.800 -0.066 0.000 2.445 236 Q HA 0.205 4.544 4.340 -0.001 0.000 0.281 236 Q C 0.301 176.300 176.000 -0.002 0.000 1.101 236 Q CA -0.906 54.872 55.803 -0.041 0.000 0.833 236 Q CB 1.534 30.252 28.738 -0.034 0.000 1.416 236 Q HN 0.611 nan 8.270 nan 0.000 0.451 237 D N 1.160 121.551 120.400 -0.015 0.000 2.303 237 D HA -0.274 4.366 4.640 -0.001 0.000 0.190 237 D C 1.309 177.666 176.300 0.095 0.000 1.011 237 D CA 2.054 56.066 54.000 0.020 0.000 0.860 237 D CB 0.094 40.879 40.800 -0.024 0.000 0.961 237 D HN 0.509 nan 8.370 nan 0.000 0.453 238 E N 0.602 120.836 120.200 0.057 0.000 2.048 238 E HA -0.210 4.139 4.350 -0.001 0.000 0.202 238 E C 1.984 178.641 176.600 0.095 0.000 1.021 238 E CA 1.498 57.945 56.400 0.077 0.000 0.825 238 E CB -0.255 29.465 29.700 0.033 0.000 0.756 238 E HN 0.112 nan 8.360 nan 0.000 0.454 239 K N -0.371 120.059 120.400 0.050 0.000 2.020 239 K HA -0.193 4.127 4.320 -0.001 0.000 0.212 239 K C 2.144 178.759 176.600 0.024 0.000 1.050 239 K CA 1.485 57.779 56.287 0.012 0.000 0.929 239 K CB -0.769 31.716 32.500 -0.025 0.000 0.714 239 K HN 0.202 nan 8.250 nan 0.000 0.443 240 Y N -0.587 119.677 120.300 -0.060 0.000 2.102 240 Y HA -0.355 4.195 4.550 -0.001 0.000 0.280 240 Y C 2.220 178.116 175.900 -0.005 0.000 1.178 240 Y CA 2.323 60.391 58.100 -0.052 0.000 1.146 240 Y CB -0.477 37.964 38.460 -0.032 0.000 0.968 240 Y HN 0.278 nan 8.280 nan 0.000 0.504 241 Y N 0.962 121.344 120.300 0.138 0.000 2.224 241 Y HA -0.282 4.268 4.550 -0.001 0.000 0.289 241 Y C 2.683 178.534 175.900 -0.080 0.000 1.146 241 Y CA 2.110 60.231 58.100 0.035 0.000 1.182 241 Y CB -0.821 37.654 38.460 0.025 0.000 0.983 241 Y HN 0.339 nan 8.280 nan 0.000 0.524 242 Q N 0.224 119.941 119.800 -0.139 0.000 2.030 242 Q HA -0.220 4.119 4.340 -0.001 0.000 0.204 242 Q C 2.244 178.071 176.000 -0.288 0.000 0.986 242 Q CA 2.623 58.293 55.803 -0.222 0.000 0.843 242 Q CB -0.380 28.303 28.738 -0.091 0.000 0.904 242 Q HN 0.630 nan 8.270 nan 0.000 0.420 243 I N 0.286 120.709 120.570 -0.244 0.000 2.099 243 I HA -0.372 3.798 4.170 -0.001 0.000 0.239 243 I C 2.858 178.790 176.117 -0.309 0.000 1.066 243 I CA 1.209 62.353 61.300 -0.261 0.000 1.324 243 I CB -0.614 37.208 38.000 -0.297 0.000 1.037 243 I HN 0.487 nan 8.210 nan 0.000 0.401 244 C N 0.955 120.025 119.300 -0.385 0.000 2.413 244 C HA -0.211 4.249 4.460 -0.001 0.000 0.276 244 C C 2.868 177.644 174.990 -0.357 0.000 1.248 244 C CA 1.575 60.397 59.018 -0.327 0.000 1.742 244 C CB -1.096 26.495 27.740 -0.248 0.000 2.017 244 C HN 0.529 nan 8.230 nan 0.000 0.481 245 E N -0.284 119.544 120.200 -0.619 0.000 2.152 245 E HA -0.147 4.203 4.350 -0.001 0.000 0.192 245 E C 2.308 178.629 176.600 -0.465 0.000 0.983 245 E CA 1.130 57.031 56.400 -0.831 0.000 0.818 245 E CB -0.256 28.655 29.700 -1.316 0.000 0.758 245 E HN 0.689 nan 8.360 nan 0.000 0.467 246 S N -0.214 115.286 115.700 -0.333 0.000 2.348 246 S HA -0.128 4.341 4.470 -0.001 0.000 0.221 246 S C 2.086 176.632 174.600 -0.091 0.000 1.033 246 S CA 1.462 59.555 58.200 -0.178 0.000 1.010 246 S CB -0.248 62.859 63.200 -0.154 0.000 0.891 246 S HN 0.182 nan 8.310 nan 0.000 0.442 247 V N 2.343 122.202 119.914 -0.092 0.000 2.261 247 V HA -0.127 3.992 4.120 -0.001 0.000 0.246 247 V C 2.500 178.634 176.094 0.066 0.000 1.047 247 V CA 1.901 64.188 62.300 -0.021 0.000 1.015 247 V CB -0.773 31.028 31.823 -0.037 0.000 0.642 247 V HN 0.483 nan 8.190 nan 0.000 0.446 248 L N -0.132 121.148 121.223 0.094 0.000 2.042 248 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 248 L C 2.619 179.790 176.870 0.502 0.000 1.076 248 L CA 2.073 57.111 54.840 0.330 0.000 0.749 248 L CB -0.687 41.590 42.059 0.364 0.000 0.893 248 L HN 0.354 nan 8.230 nan 0.000 0.432 249 K N 0.360 120.991 120.400 0.384 0.000 2.103 249 K HA -0.207 4.113 4.320 -0.001 0.000 0.207 249 K C 1.873 178.650 176.600 0.294 0.000 1.048 249 K CA 1.536 58.082 56.287 0.433 0.000 0.930 249 K CB 0.075 32.733 32.500 0.262 0.000 0.716 249 K HN 0.396 nan 8.250 nan 0.000 0.444 250 E N -0.219 120.087 120.200 0.178 0.000 2.158 250 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 250 E C 1.943 178.608 176.600 0.107 0.000 0.982 250 E CA 0.763 57.227 56.400 0.106 0.000 0.823 250 E CB 0.267 29.995 29.700 0.046 0.000 0.766 250 E HN 0.089 nan 8.360 nan 0.000 0.468 251 V N 0.771 120.776 119.914 0.152 0.000 2.379 251 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 251 V C 2.029 178.220 176.094 0.163 0.000 1.044 251 V CA 1.522 63.905 62.300 0.138 0.000 1.036 251 V CB -0.503 31.404 31.823 0.141 0.000 0.664 251 V HN 0.288 nan 8.190 nan 0.000 0.453 252 Y N 0.964 121.268 120.300 0.007 0.000 2.207 252 Y HA -0.263 4.286 4.550 -0.001 0.000 0.287 252 Y C 2.554 178.374 175.900 -0.134 0.000 1.156 252 Y CA 1.912 59.871 58.100 -0.235 0.000 1.182 252 Y CB -0.222 38.001 38.460 -0.396 0.000 0.979 252 Y HN 0.323 nan 8.280 nan 0.000 0.521 253 Q N -1.054 118.714 119.800 -0.054 0.000 2.062 253 Q HA -0.053 4.286 4.340 -0.001 0.000 0.196 253 Q C 2.494 178.433 176.000 -0.102 0.000 0.967 253 Q CA 1.271 57.002 55.803 -0.119 0.000 0.832 253 Q CB -0.272 28.461 28.738 -0.009 0.000 0.899 253 Q HN 0.520 nan 8.270 nan 0.000 0.442 254 A N -0.357 122.451 122.820 -0.020 0.000 1.929 254 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 254 A C 1.682 179.310 177.584 0.073 0.000 1.176 254 A CA 0.901 52.942 52.037 0.007 0.000 0.628 254 A CB -0.348 18.658 19.000 0.010 0.000 0.816 254 A HN 0.438 nan 8.150 nan 0.000 0.444 255 F N -0.384 119.518 119.950 -0.080 0.000 2.437 255 F HA 0.206 4.733 4.527 -0.001 0.000 0.288 255 F C 0.613 176.354 175.800 -0.099 0.000 1.085 255 F CA 0.643 58.625 58.000 -0.029 0.000 1.430 255 F CB 0.256 39.266 39.000 0.016 0.000 1.120 255 F HN 0.314 nan 8.300 nan 0.000 0.556 256 N N 1.266 119.831 118.700 -0.226 0.000 2.648 256 N HA -0.132 4.607 4.740 -0.001 0.000 0.265 256 N C -2.771 172.509 175.510 -0.383 0.000 1.100 256 N CA 0.544 53.334 53.050 -0.434 0.000 0.715 256 N CB -0.901 37.353 38.487 -0.388 0.000 0.881 256 N HN 0.171 nan 8.380 nan 0.000 0.548 257 P HA 0.076 nan 4.420 nan 0.000 0.272 257 P C 0.055 177.324 177.300 -0.050 0.000 1.223 257 P CA 0.052 63.150 63.100 -0.004 0.000 0.784 257 P CB 0.702 32.542 31.700 0.233 0.000 0.923 258 K N 0.357 120.745 120.400 -0.021 0.000 2.355 258 K HA 0.444 4.764 4.320 -0.001 0.000 0.198 258 K C 0.460 176.971 176.600 -0.148 0.000 1.039 258 K CA 0.016 56.312 56.287 0.016 0.000 1.075 258 K CB 0.838 33.431 32.500 0.154 0.000 0.870 258 K HN 0.551 nan 8.250 nan 0.000 0.540 259 A N 0.572 123.273 122.820 -0.199 0.000 2.594 259 A HA 0.631 4.950 4.320 -0.001 0.000 0.295 259 A C -1.529 175.980 177.584 -0.124 0.000 1.071 259 A CA -0.605 51.185 52.037 -0.412 0.000 0.685 259 A CB 1.759 20.247 19.000 -0.854 0.000 1.285 259 A HN -0.096 nan 8.150 nan 0.000 0.405 260 V N 1.106 120.957 119.914 -0.104 0.000 2.638 260 V HA 0.557 4.677 4.120 -0.001 0.000 0.306 260 V C -0.762 175.322 176.094 -0.017 0.000 1.052 260 V CA -0.542 61.766 62.300 0.013 0.000 0.885 260 V CB 1.846 33.741 31.823 0.120 0.000 0.999 260 V HN 0.785 nan 8.190 nan 0.000 0.424 261 V N 5.901 125.830 119.914 0.024 0.000 2.417 261 V HA 0.582 4.701 4.120 -0.001 0.000 0.291 261 V C -0.603 175.453 176.094 -0.064 0.000 1.024 261 V CA -0.564 61.756 62.300 0.035 0.000 0.861 261 V CB 1.619 33.550 31.823 0.180 0.000 0.985 261 V HN 0.675 nan 8.190 nan 0.000 0.436 262 L N 5.718 126.870 121.223 -0.117 0.000 2.406 262 L HA 0.674 5.013 4.340 -0.001 0.000 0.270 262 L C -0.437 176.325 176.870 -0.180 0.000 0.982 262 L CA -0.354 54.372 54.840 -0.190 0.000 0.843 262 L CB 1.894 43.885 42.059 -0.113 0.000 1.225 262 L HN 0.809 nan 8.230 nan 0.000 0.412 263 Q N 5.074 124.739 119.800 -0.225 0.000 2.278 263 Q HA 0.601 4.940 4.340 -0.001 0.000 0.257 263 Q C -1.518 174.440 176.000 -0.069 0.000 0.928 263 Q CA -0.125 55.586 55.803 -0.154 0.000 0.932 263 Q CB 1.626 30.286 28.738 -0.129 0.000 1.221 263 Q HN 0.803 nan 8.270 nan 0.000 0.434 264 L N 3.636 124.858 121.223 -0.001 0.000 3.030 264 L HA 0.499 4.839 4.340 -0.001 0.000 0.252 264 L C 0.585 177.646 176.870 0.318 0.000 1.316 264 L CA -0.892 54.047 54.840 0.165 0.000 0.975 264 L CB 0.567 42.777 42.059 0.251 0.000 1.357 264 L HN 0.952 nan 8.230 nan 0.000 0.534 265 G N 0.160 109.074 108.800 0.190 0.000 2.287 265 G HA2 0.184 4.143 3.960 -0.001 0.000 0.235 265 G HA3 0.184 4.143 3.960 -0.001 0.000 0.235 265 G C 0.864 175.910 174.900 0.243 0.000 1.258 265 G CA 0.341 45.584 45.100 0.239 0.000 0.884 265 G HN 0.558 nan 8.290 nan 0.000 0.518 266 A N 1.796 124.688 122.820 0.119 0.000 2.307 266 A HA 0.181 4.501 4.320 -0.001 0.000 0.218 266 A C 1.574 179.099 177.584 -0.098 0.000 1.228 266 A CA 0.806 52.784 52.037 -0.099 0.000 0.857 266 A CB 0.032 18.717 19.000 -0.526 0.000 0.897 266 A HN 0.648 nan 8.150 nan 0.000 0.495 267 D N -0.128 120.260 120.400 -0.019 0.000 2.368 267 D HA -0.092 4.548 4.640 -0.001 0.000 0.250 267 D C 1.125 177.484 176.300 0.098 0.000 1.142 267 D CA 1.247 55.295 54.000 0.080 0.000 0.925 267 D CB -0.858 40.104 40.800 0.270 0.000 0.896 267 D HN 0.389 nan 8.370 nan 0.000 0.525 268 T N -3.418 111.172 114.554 0.060 0.000 3.010 268 T HA 0.193 4.542 4.350 -0.001 0.000 0.257 268 T C 0.815 175.568 174.700 0.088 0.000 1.020 268 T CA -0.524 61.628 62.100 0.086 0.000 0.938 268 T CB 0.173 69.145 68.868 0.173 0.000 1.049 268 T HN -0.046 nan 8.240 nan 0.000 0.522 269 I N 2.863 123.438 120.570 0.008 0.000 2.575 269 I HA 0.434 4.604 4.170 -0.001 0.000 0.285 269 I C 1.128 177.234 176.117 -0.019 0.000 1.085 269 I CA -1.232 60.047 61.300 -0.035 0.000 1.403 269 I CB 0.106 38.043 38.000 -0.105 0.000 1.409 269 I HN 0.311 nan 8.210 nan 0.000 0.557 270 A N 4.638 127.442 122.820 -0.027 0.000 2.561 270 A HA 0.399 4.718 4.320 -0.001 0.000 0.251 270 A C 1.225 178.787 177.584 -0.036 0.000 1.062 270 A CA 0.786 52.811 52.037 -0.020 0.000 0.761 270 A CB -0.530 18.450 19.000 -0.035 0.000 0.986 270 A HN 1.356 nan 8.150 nan 0.000 0.510 271 G N 2.133 110.921 108.800 -0.019 0.000 2.231 271 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.206 271 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.206 271 G C 0.024 174.914 174.900 -0.017 0.000 0.996 271 G CA 0.309 45.391 45.100 -0.031 0.000 0.645 271 G HN 1.043 nan 8.290 nan 0.000 0.498 272 D N 0.891 121.293 120.400 0.003 0.000 2.382 272 D HA 0.469 5.109 4.640 -0.001 0.000 0.240 272 D C -0.531 175.810 176.300 0.068 0.000 1.146 272 D CA -1.106 52.918 54.000 0.040 0.000 0.897 272 D CB 1.246 42.089 40.800 0.073 0.000 1.197 272 D HN 0.052 nan 8.370 nan 0.000 0.432 273 P HA -0.095 nan 4.420 nan 0.000 0.225 273 P C 1.005 178.362 177.300 0.095 0.000 1.148 273 P CA 0.855 63.998 63.100 0.073 0.000 0.779 273 P CB 0.159 31.894 31.700 0.059 0.000 0.780 274 M N -2.314 117.374 119.600 0.148 0.000 2.476 274 M HA -0.012 4.467 4.480 -0.001 0.000 0.262 274 M C 0.653 177.032 176.300 0.133 0.000 1.079 274 M CA 0.369 55.777 55.300 0.180 0.000 1.104 274 M CB -1.590 31.168 32.600 0.264 0.000 1.409 274 M HN -0.096 nan 8.290 nan 0.000 0.467 275 C N 1.546 120.904 119.300 0.097 0.000 3.744 275 C HA -0.171 4.288 4.460 -0.001 0.000 0.290 275 C C 1.749 176.783 174.990 0.074 0.000 1.385 275 C CA 0.521 59.584 59.018 0.074 0.000 2.099 275 C CB -2.641 25.136 27.740 0.061 0.000 1.359 275 C HN 0.608 nan 8.230 nan 0.000 0.629 276 S N -1.630 114.117 115.700 0.079 0.000 3.200 276 S HA 0.428 4.897 4.470 -0.001 0.000 0.209 276 S C 0.415 175.178 174.600 0.271 0.000 0.869 276 S CA 0.120 58.364 58.200 0.074 0.000 0.820 276 S CB -0.012 63.112 63.200 -0.127 0.000 0.834 276 S HN 0.351 nan 8.310 nan 0.000 0.622 277 F N 2.688 122.636 119.950 -0.004 0.000 2.375 277 F HA 0.497 5.024 4.527 -0.000 0.000 0.313 277 F C 0.885 176.676 175.800 -0.014 0.000 1.176 277 F CA -1.363 56.636 58.000 -0.002 0.000 1.142 277 F CB 0.125 39.133 39.000 0.014 0.000 1.275 277 F HN 0.118 nan 8.300 nan 0.000 0.544 278 N N 1.141 119.921 118.700 0.133 0.000 2.610 278 N HA 0.158 4.898 4.740 -0.001 0.000 0.307 278 N C -1.060 174.445 175.510 -0.007 0.000 1.813 278 N CA -0.078 52.998 53.050 0.043 0.000 0.901 278 N CB -0.033 38.461 38.487 0.012 0.000 1.354 278 N HN 0.225 nan 8.380 nan 0.000 0.491 279 M N 0.229 119.825 119.600 -0.007 0.000 2.359 279 M HA 0.355 4.834 4.480 -0.001 0.000 0.322 279 M C 0.763 177.009 176.300 -0.090 0.000 1.166 279 M CA -0.329 54.923 55.300 -0.079 0.000 1.067 279 M CB 0.974 33.487 32.600 -0.144 0.000 1.523 279 M HN 0.280 nan 8.290 nan 0.000 0.467 280 T N -1.873 112.611 114.554 -0.117 0.000 2.932 280 T HA 0.527 4.876 4.350 -0.001 0.000 0.289 280 T C -2.391 172.209 174.700 -0.167 0.000 1.039 280 T CA -1.832 60.182 62.100 -0.144 0.000 1.024 280 T CB 2.001 70.776 68.868 -0.155 0.000 1.090 280 T HN 0.291 nan 8.240 nan 0.000 0.496 281 P HA -0.039 nan 4.420 nan 0.000 0.221 281 P C 1.582 178.770 177.300 -0.188 0.000 1.145 281 P CA 0.409 63.399 63.100 -0.184 0.000 0.795 281 P CB -0.056 31.496 31.700 -0.246 0.000 0.775 282 V N -0.442 119.258 119.914 -0.356 0.000 2.427 282 V HA -0.156 3.963 4.120 -0.001 0.000 0.248 282 V C 2.528 178.600 176.094 -0.036 0.000 1.051 282 V CA 2.409 64.597 62.300 -0.187 0.000 1.048 282 V CB -1.787 29.904 31.823 -0.220 0.000 0.666 282 V HN 0.181 nan 8.190 nan 0.000 0.456 283 G N 0.364 109.121 108.800 -0.072 0.000 2.404 283 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.215 283 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.215 283 G C 1.462 176.372 174.900 0.018 0.000 1.174 283 G CA 0.810 45.886 45.100 -0.039 0.000 0.780 283 G HN 0.359 nan 8.290 nan 0.000 0.537 284 I N 2.094 122.663 120.570 -0.001 0.000 2.226 284 I HA -0.094 4.075 4.170 -0.001 0.000 0.245 284 I C 3.060 179.254 176.117 0.128 0.000 1.100 284 I CA 1.283 62.622 61.300 0.065 0.000 1.374 284 I CB -1.650 36.389 38.000 0.065 0.000 1.057 284 I HN 0.230 nan 8.210 nan 0.000 0.413 285 G N 1.021 109.919 108.800 0.163 0.000 2.462 285 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.220 285 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.220 285 G C 1.776 176.711 174.900 0.058 0.000 1.121 285 G CA 0.443 45.642 45.100 0.164 0.000 0.758 285 G HN 0.340 nan 8.290 nan 0.000 0.559 286 K N -0.164 120.236 120.400 -0.001 0.000 2.103 286 K HA -0.018 4.302 4.320 -0.001 0.000 0.204 286 K C 2.591 179.229 176.600 0.064 0.000 1.052 286 K CA 0.871 57.057 56.287 -0.167 0.000 0.945 286 K CB -0.483 31.662 32.500 -0.591 0.000 0.722 286 K HN 0.346 nan 8.250 nan 0.000 0.443 287 C N 1.117 120.551 119.300 0.224 0.000 2.429 287 C HA -0.100 4.360 4.460 -0.001 0.000 0.277 287 C C 2.685 177.760 174.990 0.142 0.000 1.262 287 C CA 0.278 59.471 59.018 0.292 0.000 1.733 287 C CB -0.852 27.062 27.740 0.289 0.000 2.010 287 C HN 0.417 nan 8.230 nan 0.000 0.483 288 L N 1.455 122.731 121.223 0.087 0.000 2.056 288 L HA -0.079 4.260 4.340 -0.001 0.000 0.207 288 L C 2.382 179.224 176.870 -0.046 0.000 1.078 288 L CA 1.917 56.765 54.840 0.014 0.000 0.749 288 L CB -0.754 41.327 42.059 0.037 0.000 0.901 288 L HN 0.213 nan 8.230 nan 0.000 0.433 289 K N -1.637 118.750 120.400 -0.022 0.000 2.063 289 K HA -0.246 4.074 4.320 -0.001 0.000 0.208 289 K C 2.137 178.678 176.600 -0.099 0.000 1.048 289 K CA 1.932 58.184 56.287 -0.058 0.000 0.928 289 K CB -0.500 31.977 32.500 -0.038 0.000 0.713 289 K HN 0.342 nan 8.250 nan 0.000 0.442 290 Y N 1.511 121.709 120.300 -0.169 0.000 2.081 290 Y HA -0.257 4.293 4.550 -0.001 0.000 0.280 290 Y C 1.821 177.293 175.900 -0.712 0.000 1.163 290 Y CA 1.604 59.524 58.100 -0.299 0.000 1.135 290 Y CB -0.195 38.164 38.460 -0.169 0.000 0.970 290 Y HN -0.011 nan 8.280 nan 0.000 0.498 291 I N -0.636 119.526 120.570 -0.680 0.000 2.226 291 I HA -0.337 3.832 4.170 -0.001 0.000 0.245 291 I C 2.329 178.063 176.117 -0.639 0.000 1.100 291 I CA 1.205 61.869 61.300 -1.061 0.000 1.374 291 I CB -0.486 37.198 38.000 -0.527 0.000 1.057 291 I HN 0.242 nan 8.210 nan 0.000 0.413 292 L N 0.318 121.330 121.223 -0.352 0.000 2.042 292 L HA -0.270 4.069 4.340 -0.001 0.000 0.210 292 L C 2.735 179.486 176.870 -0.198 0.000 1.076 292 L CA 1.429 56.149 54.840 -0.199 0.000 0.749 292 L CB -0.798 41.179 42.059 -0.137 0.000 0.893 292 L HN 0.412 nan 8.230 nan 0.000 0.432 293 Q N -0.049 119.573 119.800 -0.297 0.000 2.217 293 Q HA -0.260 4.080 4.340 -0.001 0.000 0.209 293 Q C 2.028 177.949 176.000 -0.132 0.000 0.988 293 Q CA 1.924 57.586 55.803 -0.235 0.000 0.878 293 Q CB -0.185 28.362 28.738 -0.320 0.000 0.909 293 Q HN 0.534 nan 8.270 nan 0.000 0.424 294 W N 0.642 121.749 121.300 -0.321 0.000 2.364 294 W HA -0.135 4.524 4.660 -0.001 0.000 0.281 294 W C 0.998 177.430 176.519 -0.144 0.000 1.219 294 W CA 1.180 58.324 57.345 -0.335 0.000 1.220 294 W CB -0.262 28.907 29.460 -0.485 0.000 1.127 294 W HN 0.403 nan 8.180 nan 0.000 0.556 295 Q N -1.794 118.066 119.800 0.100 0.000 2.465 295 Q HA -0.200 4.139 4.340 -0.001 0.000 0.248 295 Q C -0.142 175.899 176.000 0.069 0.000 0.819 295 Q CA 0.872 56.712 55.803 0.062 0.000 1.219 295 Q CB -2.345 26.429 28.738 0.060 0.000 1.472 295 Q HN 0.309 nan 8.270 nan 0.000 0.630 296 L N 0.203 121.480 121.223 0.090 0.000 2.379 296 L HA 0.641 4.980 4.340 -0.001 0.000 0.269 296 L C 0.941 177.791 176.870 -0.033 0.000 1.084 296 L CA -0.380 54.483 54.840 0.038 0.000 0.802 296 L CB 0.924 43.021 42.059 0.064 0.000 1.175 296 L HN 0.166 nan 8.230 nan 0.000 0.448 297 A N 1.536 124.277 122.820 -0.132 0.000 2.545 297 A HA 0.335 4.655 4.320 -0.001 0.000 0.253 297 A C -0.038 177.439 177.584 -0.178 0.000 1.074 297 A CA 0.333 52.263 52.037 -0.179 0.000 0.760 297 A CB -0.471 18.307 19.000 -0.369 0.000 1.005 297 A HN 0.670 nan 8.150 nan 0.000 0.506 298 T N 3.474 117.962 114.554 -0.110 0.000 2.848 298 T HA 0.483 4.832 4.350 -0.001 0.000 0.285 298 T C -0.535 174.099 174.700 -0.110 0.000 0.995 298 T CA -0.324 61.719 62.100 -0.096 0.000 0.970 298 T CB 1.142 69.969 68.868 -0.069 0.000 0.976 298 T HN 0.558 nan 8.240 nan 0.000 0.441 299 L N 4.803 125.959 121.223 -0.111 0.000 2.276 299 L HA 0.501 4.841 4.340 -0.001 0.000 0.286 299 L C -0.905 175.860 176.870 -0.174 0.000 1.024 299 L CA -0.946 53.817 54.840 -0.128 0.000 0.826 299 L CB 0.349 42.357 42.059 -0.086 0.000 1.211 299 L HN 0.505 nan 8.230 nan 0.000 0.422 300 I N 6.080 126.486 120.570 -0.274 0.000 2.342 300 I HA 0.350 4.520 4.170 -0.001 0.000 0.291 300 I C 0.096 175.903 176.117 -0.517 0.000 1.010 300 I CA -0.202 60.854 61.300 -0.407 0.000 1.308 300 I CB 1.244 38.895 38.000 -0.581 0.000 1.400 300 I HN 0.535 nan 8.210 nan 0.000 0.488 301 L N 4.462 125.435 121.223 -0.417 0.000 2.333 301 L HA 0.700 5.040 4.340 -0.001 0.000 0.263 301 L C 0.928 177.572 176.870 -0.376 0.000 1.014 301 L CA -0.638 53.974 54.840 -0.381 0.000 0.820 301 L CB 2.033 43.953 42.059 -0.230 0.000 1.352 301 L HN 0.663 nan 8.230 nan 0.000 0.421 302 G N -0.604 107.947 108.800 -0.414 0.000 3.086 302 G HA2 0.694 4.653 3.960 -0.001 0.000 0.159 302 G HA3 0.694 4.653 3.960 -0.001 0.000 0.159 302 G C 0.125 174.808 174.900 -0.361 0.000 1.654 302 G CA 0.238 45.005 45.100 -0.556 0.000 1.078 302 G HN 1.009 nan 8.290 nan 0.000 0.558 303 G N -2.041 106.538 108.800 -0.368 0.000 2.295 303 G HA2 0.495 4.454 3.960 -0.001 0.000 0.155 303 G HA3 0.495 4.454 3.960 -0.001 0.000 0.155 303 G C 0.471 175.157 174.900 -0.356 0.000 1.307 303 G CA 0.185 44.851 45.100 -0.723 0.000 1.140 303 G HN 1.473 nan 8.290 nan 0.000 0.470 304 G N -0.786 107.918 108.800 -0.161 0.000 2.750 304 G HA2 0.657 4.617 3.960 -0.001 0.000 0.250 304 G HA3 0.657 4.617 3.960 -0.001 0.000 0.250 304 G C 0.773 175.453 174.900 -0.367 0.000 1.230 304 G CA 1.210 46.209 45.100 -0.167 0.000 0.883 304 G HN 2.372 nan 8.290 nan 0.000 0.573 305 G N -1.504 106.759 108.800 -0.895 0.000 2.897 305 G HA2 0.137 4.097 3.960 -0.001 0.000 0.392 305 G HA3 0.137 4.097 3.960 -0.001 0.000 0.392 305 G C -0.553 173.920 174.900 -0.713 0.000 1.263 305 G CA -0.293 44.410 45.100 -0.661 0.000 1.185 305 G HN 0.758 nan 8.290 nan 0.000 0.573 306 Y N 0.861 121.105 120.300 -0.094 0.000 2.540 306 Y HA 0.326 4.875 4.550 -0.001 0.000 0.257 306 Y C 1.390 177.227 175.900 -0.104 0.000 1.090 306 Y CA -0.582 57.469 58.100 -0.081 0.000 1.242 306 Y CB 1.037 39.479 38.460 -0.031 0.000 1.325 306 Y HN 0.495 nan 8.280 nan 0.000 0.544 307 N N 2.790 121.479 118.700 -0.018 0.000 2.671 307 N HA 0.071 4.810 4.740 -0.001 0.000 0.274 307 N C 1.021 176.414 175.510 -0.195 0.000 1.188 307 N CA 0.328 53.317 53.050 -0.101 0.000 1.065 307 N CB 0.073 38.495 38.487 -0.108 0.000 1.415 307 N HN 0.430 nan 8.380 nan 0.000 0.511 308 L N 1.668 122.781 121.223 -0.184 0.000 2.011 308 L HA -0.333 4.006 4.340 -0.001 0.000 0.225 308 L C 2.329 179.007 176.870 -0.319 0.000 1.084 308 L CA 2.087 56.780 54.840 -0.245 0.000 0.791 308 L CB -0.966 40.970 42.059 -0.205 0.000 0.898 308 L HN 0.426 nan 8.230 nan 0.000 0.440 309 A N -0.157 122.456 122.820 -0.345 0.000 1.940 309 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 309 A C 2.064 179.426 177.584 -0.369 0.000 1.176 309 A CA 2.308 54.049 52.037 -0.494 0.000 0.631 309 A CB -0.656 18.009 19.000 -0.558 0.000 0.814 309 A HN 0.476 nan 8.150 nan 0.000 0.446 310 N N -0.667 117.857 118.700 -0.293 0.000 2.216 310 N HA -0.072 4.667 4.740 -0.001 0.000 0.183 310 N C 1.747 177.048 175.510 -0.348 0.000 1.017 310 N CA 1.773 54.670 53.050 -0.254 0.000 0.861 310 N CB -0.549 37.815 38.487 -0.206 0.000 0.986 310 N HN 0.471 nan 8.380 nan 0.000 0.428 311 T N 0.244 114.525 114.554 -0.455 0.000 2.708 311 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 311 T C 1.861 176.099 174.700 -0.770 0.000 1.037 311 T CA 1.438 63.076 62.100 -0.770 0.000 1.146 311 T CB -0.427 67.942 68.868 -0.831 0.000 0.865 311 T HN 0.325 nan 8.240 nan 0.000 0.435 312 A N 1.341 123.895 122.820 -0.444 0.000 1.933 312 A HA -0.079 4.240 4.320 -0.001 0.000 0.218 312 A C 2.329 179.836 177.584 -0.129 0.000 1.175 312 A CA 1.516 53.417 52.037 -0.227 0.000 0.628 312 A CB -0.531 18.422 19.000 -0.079 0.000 0.814 312 A HN 0.364 nan 8.150 nan 0.000 0.444 313 R N -1.003 119.446 120.500 -0.085 0.000 2.080 313 R HA -0.185 4.154 4.340 -0.001 0.000 0.236 313 R C 2.472 178.710 176.300 -0.103 0.000 1.137 313 R CA 1.751 57.846 56.100 -0.009 0.000 0.943 313 R CB -0.825 29.475 30.300 -0.001 0.000 0.846 313 R HN 0.667 nan 8.270 nan 0.000 0.431 314 C N -0.069 119.101 119.300 -0.216 0.000 2.413 314 C HA -0.155 4.304 4.460 -0.001 0.000 0.278 314 C C 2.393 177.339 174.990 -0.074 0.000 1.224 314 C CA 0.713 59.622 59.018 -0.182 0.000 1.732 314 C CB -1.261 26.278 27.740 -0.336 0.000 2.050 314 C HN 0.674 nan 8.230 nan 0.000 0.463 315 W N 0.655 121.702 121.300 -0.421 0.000 2.374 315 W HA 0.011 4.670 4.660 -0.001 0.000 0.288 315 W C 2.672 178.851 176.519 -0.566 0.000 1.218 315 W CA 1.487 58.332 57.345 -0.834 0.000 1.245 315 W CB -1.911 26.676 29.460 -1.455 0.000 1.126 315 W HN 0.348 nan 8.180 nan 0.000 0.545 316 T N -0.343 114.122 114.554 -0.148 0.000 2.788 316 T HA -0.257 4.093 4.350 -0.001 0.000 0.268 316 T C 1.507 176.115 174.700 -0.154 0.000 1.044 316 T CA 1.614 63.618 62.100 -0.159 0.000 1.139 316 T CB -0.580 68.175 68.868 -0.188 0.000 0.867 316 T HN 0.161 nan 8.240 nan 0.000 0.454 317 Y N 1.526 121.703 120.300 -0.205 0.000 2.242 317 Y HA 0.033 4.583 4.550 -0.001 0.000 0.291 317 Y C 1.867 177.721 175.900 -0.077 0.000 1.137 317 Y CA 0.991 58.991 58.100 -0.167 0.000 1.181 317 Y CB -0.387 37.992 38.460 -0.135 0.000 0.989 317 Y HN 0.136 nan 8.280 nan 0.000 0.527 318 L N -1.043 120.166 121.223 -0.024 0.000 2.217 318 L HA -0.161 4.178 4.340 -0.001 0.000 0.211 318 L C 2.188 179.081 176.870 0.038 0.000 1.107 318 L CA 1.507 56.352 54.840 0.007 0.000 0.783 318 L CB -0.784 41.412 42.059 0.228 0.000 0.919 318 L HN 0.166 nan 8.230 nan 0.000 0.442 319 T N -0.273 114.332 114.554 0.085 0.000 2.821 319 T HA -0.081 4.268 4.350 -0.001 0.000 0.267 319 T C 1.886 176.548 174.700 -0.062 0.000 1.046 319 T CA 1.218 63.383 62.100 0.110 0.000 1.139 319 T CB -0.331 68.612 68.868 0.125 0.000 0.871 319 T HN 0.540 nan 8.240 nan 0.000 0.454 320 G N 1.151 109.844 108.800 -0.179 0.000 2.418 320 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.217 320 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.217 320 G C 1.689 176.441 174.900 -0.246 0.000 1.158 320 G CA 0.770 45.733 45.100 -0.229 0.000 0.771 320 G HN 0.421 nan 8.290 nan 0.000 0.545 321 V N 1.249 120.953 119.914 -0.351 0.000 2.332 321 V HA -0.187 3.933 4.120 -0.001 0.000 0.248 321 V C 2.796 178.802 176.094 -0.146 0.000 1.055 321 V CA 1.612 63.741 62.300 -0.285 0.000 1.038 321 V CB -0.415 31.225 31.823 -0.305 0.000 0.651 321 V HN 0.400 nan 8.190 nan 0.000 0.450 322 I N -0.396 120.115 120.570 -0.097 0.000 2.208 322 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 322 I C 2.141 178.221 176.117 -0.062 0.000 1.097 322 I CA 1.707 62.971 61.300 -0.060 0.000 1.363 322 I CB -0.268 37.716 38.000 -0.026 0.000 1.051 322 I HN 0.265 nan 8.210 nan 0.000 0.413 323 L N 0.396 121.579 121.223 -0.067 0.000 2.552 323 L HA 0.080 4.420 4.340 -0.001 0.000 0.227 323 L C 1.524 178.359 176.870 -0.058 0.000 1.146 323 L CA 0.578 55.385 54.840 -0.054 0.000 0.858 323 L CB -0.662 41.367 42.059 -0.049 0.000 0.969 323 L HN 0.523 nan 8.230 nan 0.000 0.451 324 G N 1.210 109.963 108.800 -0.078 0.000 2.198 324 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.260 324 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.260 324 G C 0.165 175.027 174.900 -0.063 0.000 1.025 324 G CA 0.420 45.477 45.100 -0.071 0.000 0.769 324 G HN 0.402 nan 8.290 nan 0.000 0.507 325 K N 0.190 120.543 120.400 -0.077 0.000 2.164 325 K HA 0.595 4.914 4.320 -0.001 0.000 0.258 325 K C -0.113 176.447 176.600 -0.066 0.000 0.951 325 K CA -0.504 55.750 56.287 -0.055 0.000 0.844 325 K CB 0.987 33.462 32.500 -0.041 0.000 1.099 325 K HN 0.024 nan 8.250 nan 0.000 0.435 326 T N 4.398 118.937 114.554 -0.025 0.000 2.806 326 T HA 0.324 4.674 4.350 -0.001 0.000 0.290 326 T C -0.063 174.654 174.700 0.028 0.000 0.966 326 T CA -0.540 61.558 62.100 -0.003 0.000 1.060 326 T CB 0.354 69.234 68.868 0.019 0.000 0.927 326 T HN 0.357 nan 8.240 nan 0.000 0.485 327 L N 2.441 123.686 121.223 0.037 0.000 2.352 327 L HA 0.541 4.880 4.340 -0.001 0.000 0.269 327 L C 0.946 177.922 176.870 0.177 0.000 1.034 327 L CA -1.054 53.850 54.840 0.106 0.000 0.806 327 L CB 1.412 43.402 42.059 -0.114 0.000 1.244 327 L HN 0.675 nan 8.230 nan 0.000 0.447 328 S N -0.402 115.473 115.700 0.291 0.000 2.584 328 S HA 0.156 4.625 4.470 -0.001 0.000 0.273 328 S C 0.882 175.604 174.600 0.204 0.000 1.311 328 S CA -0.686 57.627 58.200 0.189 0.000 1.034 328 S CB 1.607 64.880 63.200 0.122 0.000 0.939 328 S HN 0.576 nan 8.310 nan 0.000 0.513 329 S N 1.341 117.113 115.700 0.121 0.000 2.400 329 S HA -0.086 4.384 4.470 -0.001 0.000 0.232 329 S C 0.447 175.115 174.600 0.114 0.000 1.025 329 S CA 1.090 59.350 58.200 0.099 0.000 0.993 329 S CB -0.414 62.822 63.200 0.060 0.000 0.808 329 S HN 0.837 nan 8.310 nan 0.000 0.478 330 E N 1.541 121.804 120.200 0.103 0.000 2.180 330 E HA 0.143 4.493 4.350 -0.001 0.000 0.283 330 E C -0.557 176.089 176.600 0.078 0.000 1.061 330 E CA -0.334 56.124 56.400 0.095 0.000 0.861 330 E CB 0.456 30.197 29.700 0.070 0.000 1.056 330 E HN 0.133 nan 8.360 nan 0.000 0.407 331 I N 5.445 126.072 120.570 0.095 0.000 2.742 331 I HA 0.004 4.173 4.170 -0.001 0.000 0.287 331 I C -1.928 174.233 176.117 0.073 0.000 1.186 331 I CA -1.952 59.354 61.300 0.009 0.000 1.417 331 I CB -0.638 37.271 38.000 -0.153 0.000 1.377 331 I HN 0.243 nan 8.210 nan 0.000 0.556 332 P HA 0.062 nan 4.420 nan 0.000 0.269 332 P C -0.442 176.964 177.300 0.176 0.000 1.215 332 P CA -0.263 62.770 63.100 -0.112 0.000 0.780 332 P CB 0.575 32.044 31.700 -0.385 0.000 0.898 333 D N 1.497 121.887 120.400 -0.017 0.000 2.382 333 D HA 0.188 4.828 4.640 -0.001 0.000 0.245 333 D C 0.088 176.433 176.300 0.075 0.000 1.120 333 D CA 0.537 54.435 54.000 -0.171 0.000 0.890 333 D CB 0.356 40.883 40.800 -0.455 0.000 1.201 333 D HN 0.494 nan 8.370 nan 0.000 0.433 334 H N 0.572 119.659 119.070 0.029 0.000 2.888 334 H HA 0.162 4.717 4.556 -0.001 0.000 0.267 334 H C 0.513 175.887 175.328 0.077 0.000 1.482 334 H CA -0.679 55.392 56.048 0.038 0.000 1.165 334 H CB 0.399 30.200 29.762 0.064 0.000 1.866 334 H HN 0.469 nan 8.280 nan 0.000 0.599 335 E N 0.333 120.584 120.200 0.084 0.000 2.026 335 E HA -0.173 4.177 4.350 -0.001 0.000 0.206 335 E C 0.351 176.796 176.600 -0.260 0.000 1.028 335 E CA 2.095 58.401 56.400 -0.158 0.000 0.845 335 E CB -0.206 29.316 29.700 -0.297 0.000 0.772 335 E HN 0.368 nan 8.360 nan 0.000 0.462 336 F N 0.537 120.530 119.950 0.072 0.000 2.740 336 F HA 0.138 4.664 4.527 -0.001 0.000 0.294 336 F C 1.084 176.902 175.800 0.031 0.000 1.225 336 F CA -0.361 57.690 58.000 0.086 0.000 1.426 336 F CB -0.326 38.806 39.000 0.219 0.000 1.021 336 F HN 0.112 nan 8.300 nan 0.000 0.508 337 F N 1.657 121.458 119.950 -0.249 0.000 2.126 337 F HA -0.268 4.259 4.527 -0.001 0.000 0.299 337 F C 2.651 178.619 175.800 0.281 0.000 1.096 337 F CA 2.082 60.024 58.000 -0.097 0.000 1.255 337 F CB -0.520 38.335 39.000 -0.242 0.000 0.997 337 F HN 0.141 nan 8.300 nan 0.000 0.479 338 T N -1.701 113.029 114.554 0.292 0.000 3.098 338 T HA 0.019 4.369 4.350 -0.001 0.000 0.266 338 T C 1.871 176.643 174.700 0.120 0.000 1.145 338 T CA 0.647 62.907 62.100 0.267 0.000 1.092 338 T CB -0.777 68.231 68.868 0.233 0.000 0.908 338 T HN 0.307 nan 8.240 nan 0.000 0.526 339 A N 0.290 123.151 122.820 0.070 0.000 2.119 339 A HA 0.208 4.527 4.320 -0.001 0.000 0.216 339 A C 0.858 178.266 177.584 -0.294 0.000 1.152 339 A CA 0.141 52.111 52.037 -0.111 0.000 0.708 339 A CB -0.704 18.205 19.000 -0.152 0.000 0.805 339 A HN 0.643 nan 8.150 nan 0.000 0.460 340 Y N 0.963 121.142 120.300 -0.201 0.000 2.960 340 Y HA 0.429 4.978 4.550 -0.001 0.000 0.393 340 Y C 1.291 176.774 175.900 -0.695 0.000 1.118 340 Y CA 0.237 58.153 58.100 -0.307 0.000 1.850 340 Y CB -0.546 37.786 38.460 -0.213 0.000 1.827 340 Y HN 0.451 nan 8.280 nan 0.000 0.463 341 G N 0.879 109.348 108.800 -0.550 0.000 2.755 341 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.686 341 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.686 341 G C -1.740 172.603 174.900 -0.928 0.000 1.427 341 G CA -1.062 43.701 45.100 -0.562 0.000 0.873 341 G HN 0.273 nan 8.290 nan 0.000 0.580 342 P HA -0.139 nan 4.420 nan 0.000 0.219 342 P C 1.037 178.159 177.300 -0.296 0.000 1.151 342 P CA 2.086 65.020 63.100 -0.277 0.000 0.850 342 P CB 0.129 31.753 31.700 -0.126 0.000 0.784 343 D N -4.147 116.014 120.400 -0.398 0.000 2.422 343 D HA 0.066 4.706 4.640 -0.001 0.000 0.218 343 D C 0.186 176.500 176.300 0.024 0.000 1.047 343 D CA 0.152 54.095 54.000 -0.095 0.000 0.885 343 D CB -0.010 40.745 40.800 -0.074 0.000 1.035 343 D HN 0.146 nan 8.370 nan 0.000 0.502 344 Y N -0.171 120.103 120.300 -0.043 0.000 3.305 344 Y HA -0.257 4.293 4.550 -0.001 0.000 0.212 344 Y C 0.288 176.175 175.900 -0.021 0.000 1.248 344 Y CA -0.170 57.876 58.100 -0.090 0.000 1.359 344 Y CB -2.274 36.090 38.460 -0.160 0.000 1.407 344 Y HN -0.114 nan 8.280 nan 0.000 0.572 345 V N -3.379 116.578 119.914 0.070 0.000 3.103 345 V HA 0.628 4.747 4.120 -0.001 0.000 0.318 345 V C 0.704 176.839 176.094 0.068 0.000 1.114 345 V CA -0.895 61.449 62.300 0.072 0.000 1.020 345 V CB 1.841 33.691 31.823 0.045 0.000 1.085 345 V HN 0.063 nan 8.190 nan 0.000 0.446 346 L N 0.377 121.640 121.223 0.068 0.000 2.102 346 L HA 0.348 4.688 4.340 -0.001 0.000 0.202 346 L C 1.257 178.109 176.870 -0.029 0.000 1.076 346 L CA 1.349 56.218 54.840 0.049 0.000 0.761 346 L CB -0.722 41.377 42.059 0.067 0.000 0.921 346 L HN 0.909 nan 8.230 nan 0.000 0.444 347 E N 0.406 120.574 120.200 -0.054 0.000 2.437 347 E HA 0.149 4.499 4.350 -0.001 0.000 0.263 347 E C -0.417 176.123 176.600 -0.099 0.000 1.030 347 E CA 0.736 57.069 56.400 -0.111 0.000 0.934 347 E CB 0.304 29.950 29.700 -0.090 0.000 0.943 347 E HN 0.236 nan 8.360 nan 0.000 0.444 348 I N 1.443 121.935 120.570 -0.130 0.000 2.562 348 I HA 0.252 4.422 4.170 -0.001 0.000 0.301 348 I C -0.255 175.803 176.117 -0.098 0.000 1.003 348 I CA -0.697 60.538 61.300 -0.110 0.000 1.127 348 I CB 2.053 39.978 38.000 -0.126 0.000 1.304 348 I HN 0.305 nan 8.210 nan 0.000 0.446 349 T N 5.907 120.414 114.554 -0.077 0.000 2.771 349 T HA 0.376 4.726 4.350 -0.001 0.000 0.281 349 T C -2.421 172.245 174.700 -0.056 0.000 0.982 349 T CA -1.200 60.862 62.100 -0.064 0.000 0.978 349 T CB 1.192 70.029 68.868 -0.052 0.000 0.930 349 T HN 0.359 nan 8.240 nan 0.000 0.447 350 P HA 0.207 nan 4.420 nan 0.000 0.271 350 P C -0.128 177.154 177.300 -0.030 0.000 1.216 350 P CA -0.295 62.781 63.100 -0.041 0.000 0.771 350 P CB 0.557 32.233 31.700 -0.041 0.000 0.864 351 S N 1.670 117.356 115.700 -0.022 0.000 2.592 351 S HA -0.020 4.450 4.470 -0.001 0.000 0.256 351 S C 0.761 175.353 174.600 -0.014 0.000 1.369 351 S CA -0.353 57.837 58.200 -0.016 0.000 0.984 351 S CB 0.098 63.294 63.200 -0.007 0.000 0.919 351 S HN 0.675 nan 8.310 nan 0.000 0.576 352 C N 2.747 122.040 119.300 -0.012 0.000 2.687 352 C HA 0.433 4.893 4.460 -0.001 0.000 0.490 352 C C 0.452 175.437 174.990 -0.007 0.000 1.265 352 C CA -0.463 58.548 59.018 -0.011 0.000 1.569 352 C CB -2.432 25.302 27.740 -0.011 0.000 2.080 352 C HN 0.614 nan 8.230 nan 0.000 0.618 353 R N 2.348 122.846 120.500 -0.005 0.000 2.732 353 R HA 0.619 4.959 4.340 -0.001 0.000 0.278 353 R C -2.283 174.014 176.300 -0.005 0.000 0.976 353 R CA -1.155 54.945 56.100 -0.000 0.000 0.963 353 R CB 0.991 31.296 30.300 0.009 0.000 1.150 353 R HN 0.409 nan 8.270 nan 0.000 0.478 354 P HA 0.068 nan 4.420 nan 0.000 0.277 354 P C -1.141 176.149 177.300 -0.015 0.000 1.240 354 P CA -0.313 62.780 63.100 -0.012 0.000 0.798 354 P CB 0.854 32.547 31.700 -0.012 0.000 0.979 355 D N 1.776 122.161 120.400 -0.026 0.000 2.479 355 D HA 0.061 4.700 4.640 -0.001 0.000 0.218 355 D C 0.783 177.060 176.300 -0.039 0.000 1.131 355 D CA -0.562 53.415 54.000 -0.038 0.000 0.916 355 D CB 0.219 40.990 40.800 -0.048 0.000 1.022 355 D HN 0.206 nan 8.370 nan 0.000 0.515 356 R N 2.179 122.660 120.500 -0.030 0.000 2.849 356 R HA 0.159 4.498 4.340 -0.001 0.000 0.238 356 R C -0.279 176.001 176.300 -0.035 0.000 1.403 356 R CA -0.310 55.774 56.100 -0.028 0.000 1.303 356 R CB -0.527 29.765 30.300 -0.015 0.000 1.191 356 R HN 0.122 nan 8.270 nan 0.000 0.533 357 N N 2.461 121.130 118.700 -0.051 0.000 2.558 357 N HA 0.018 4.757 4.740 -0.001 0.000 0.233 357 N C -0.668 174.809 175.510 -0.056 0.000 1.038 357 N CA -0.033 52.983 53.050 -0.057 0.000 0.934 357 N CB 1.147 39.583 38.487 -0.085 0.000 1.175 357 N HN 0.286 nan 8.380 nan 0.000 0.512 358 E N 3.826 123.999 120.200 -0.046 0.000 2.415 358 E HA -0.004 4.346 4.350 -0.001 0.000 0.260 358 E C -1.255 175.313 176.600 -0.053 0.000 1.016 358 E CA -1.180 55.185 56.400 -0.059 0.000 0.924 358 E CB 1.149 30.827 29.700 -0.037 0.000 0.961 358 E HN 0.359 nan 8.360 nan 0.000 0.459 359 P HA -0.192 nan 4.420 nan 0.000 0.218 359 P C 0.725 178.050 177.300 0.041 0.000 1.146 359 P CA 1.499 64.567 63.100 -0.053 0.000 0.813 359 P CB 0.093 31.737 31.700 -0.092 0.000 0.778 360 H N -0.568 118.485 119.070 -0.028 0.000 2.307 360 H HA 0.010 4.565 4.556 -0.001 0.000 0.303 360 H C 2.619 177.930 175.328 -0.029 0.000 1.073 360 H CA 0.899 56.932 56.048 -0.025 0.000 1.338 360 H CB 0.042 29.792 29.762 -0.020 0.000 1.389 360 H HN -0.003 nan 8.280 nan 0.000 0.503 361 R N 0.846 121.409 120.500 0.105 0.000 2.096 361 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 361 R C 1.958 178.259 176.300 0.003 0.000 1.127 361 R CA 1.086 57.205 56.100 0.033 0.000 0.968 361 R CB -0.089 30.219 30.300 0.012 0.000 0.861 361 R HN 0.205 nan 8.270 nan 0.000 0.440 362 I N 1.189 121.757 120.570 -0.004 0.000 2.208 362 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 362 I C 2.288 178.392 176.117 -0.021 0.000 1.097 362 I CA 1.447 62.728 61.300 -0.031 0.000 1.363 362 I CB -1.225 36.747 38.000 -0.047 0.000 1.051 362 I HN 0.337 nan 8.210 nan 0.000 0.413 363 Q N 0.970 120.773 119.800 0.005 0.000 2.119 363 Q HA -0.190 4.149 4.340 -0.001 0.000 0.201 363 Q C 2.187 178.188 176.000 0.002 0.000 0.972 363 Q CA 1.574 57.380 55.803 0.005 0.000 0.847 363 Q CB -0.189 28.563 28.738 0.024 0.000 0.903 363 Q HN 0.529 nan 8.270 nan 0.000 0.433 364 Q N -0.723 119.078 119.800 0.001 0.000 2.124 364 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 364 Q C 1.778 177.788 176.000 0.017 0.000 0.977 364 Q CA 1.141 56.944 55.803 -0.000 0.000 0.850 364 Q CB -0.021 28.705 28.738 -0.020 0.000 0.901 364 Q HN 0.384 nan 8.270 nan 0.000 0.429 365 I N 0.364 120.931 120.570 -0.005 0.000 2.163 365 I HA -0.219 3.950 4.170 -0.001 0.000 0.240 365 I C 2.126 178.270 176.117 0.045 0.000 1.081 365 I CA 0.988 62.291 61.300 0.005 0.000 1.353 365 I CB -0.996 36.979 38.000 -0.041 0.000 1.054 365 I HN 0.263 nan 8.210 nan 0.000 0.407 366 L N 1.077 122.303 121.223 0.004 0.000 2.043 366 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 366 L C 2.289 179.167 176.870 0.014 0.000 1.075 366 L CA 1.773 56.610 54.840 -0.006 0.000 0.752 366 L CB -1.816 40.224 42.059 -0.030 0.000 0.891 366 L HN 0.334 nan 8.230 nan 0.000 0.432 367 N N -1.042 117.675 118.700 0.028 0.000 2.106 367 N HA -0.237 4.502 4.740 -0.001 0.000 0.188 367 N C 1.900 177.442 175.510 0.054 0.000 1.029 367 N CA 1.115 54.182 53.050 0.028 0.000 0.848 367 N CB -0.581 37.922 38.487 0.028 0.000 1.007 367 N HN 0.344 nan 8.380 nan 0.000 0.423 368 Y N 1.614 121.889 120.300 -0.042 0.000 2.207 368 Y HA -0.095 4.454 4.550 -0.001 0.000 0.287 368 Y C 2.161 178.031 175.900 -0.051 0.000 1.156 368 Y CA 1.355 59.430 58.100 -0.043 0.000 1.182 368 Y CB -0.295 38.139 38.460 -0.043 0.000 0.979 368 Y HN 0.001 nan 8.280 nan 0.000 0.521 369 I N -0.036 120.562 120.570 0.047 0.000 2.286 369 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 369 I C 2.502 178.563 176.117 -0.094 0.000 1.104 369 I CA 1.559 62.835 61.300 -0.040 0.000 1.397 369 I CB -0.431 37.577 38.000 0.013 0.000 1.072 369 I HN 0.114 nan 8.210 nan 0.000 0.417 370 K N 1.269 121.633 120.400 -0.060 0.000 2.063 370 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 370 K C 2.070 178.611 176.600 -0.099 0.000 1.048 370 K CA 1.753 58.003 56.287 -0.062 0.000 0.928 370 K CB -0.397 32.080 32.500 -0.039 0.000 0.713 370 K HN 0.362 nan 8.250 nan 0.000 0.442 371 G N 1.044 109.767 108.800 -0.128 0.000 2.453 371 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.215 371 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.215 371 G C 1.257 176.036 174.900 -0.202 0.000 1.201 371 G CA 0.901 45.911 45.100 -0.150 0.000 0.784 371 G HN 0.325 nan 8.290 nan 0.000 0.545 372 N N 0.706 119.182 118.700 -0.374 0.000 2.205 372 N HA -0.051 4.688 4.740 -0.001 0.000 0.186 372 N C 2.141 177.411 175.510 -0.399 0.000 1.015 372 N CA 0.628 53.341 53.050 -0.561 0.000 0.862 372 N CB -0.284 37.925 38.487 -0.464 0.000 0.986 372 N HN 0.300 nan 8.380 nan 0.000 0.429 373 L N 0.733 121.825 121.223 -0.218 0.000 2.551 373 L HA -0.014 4.326 4.340 -0.001 0.000 0.228 373 L C 2.088 178.886 176.870 -0.122 0.000 1.153 373 L CA 0.545 55.295 54.840 -0.151 0.000 0.851 373 L CB -0.139 41.867 42.059 -0.088 0.000 0.959 373 L HN 0.095 nan 8.230 nan 0.000 0.451 374 K N -0.326 120.003 120.400 -0.118 0.000 2.057 374 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 374 K C 1.634 178.131 176.600 -0.171 0.000 1.050 374 K CA 1.162 57.365 56.287 -0.141 0.000 0.935 374 K CB -0.092 32.292 32.500 -0.195 0.000 0.715 374 K HN 0.337 nan 8.250 nan 0.000 0.439 375 H N -0.401 118.471 119.070 -0.330 0.000 2.568 375 H HA 0.027 4.582 4.556 -0.001 0.000 0.275 375 H C -0.350 174.931 175.328 -0.079 0.000 1.028 375 H CA 0.109 56.013 56.048 -0.239 0.000 1.173 375 H CB -0.255 29.219 29.762 -0.480 0.000 1.335 375 H HN -0.141 nan 8.280 nan 0.000 0.614 376 V N 1.304 121.214 119.914 -0.007 0.000 2.370 376 V HA 0.297 4.416 4.120 -0.001 0.000 0.279 376 V C -0.208 175.922 176.094 0.060 0.000 1.029 376 V CA -0.615 61.702 62.300 0.028 0.000 0.870 376 V CB 1.774 33.551 31.823 -0.077 0.000 0.984 376 V HN -0.032 nan 8.190 nan 0.000 0.451 377 V N 6.543 126.530 119.914 0.121 0.000 2.577 377 V HA 0.411 4.530 4.120 -0.001 0.000 0.294 377 V C -0.071 176.066 176.094 0.073 0.000 1.052 377 V CA -0.474 61.865 62.300 0.064 0.000 0.891 377 V CB 1.574 33.418 31.823 0.035 0.000 1.017 377 V HN 0.818 nan 8.190 nan 0.000 0.436 378 I N 0.000 120.583 120.570 0.021 0.000 2.984 378 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 378 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 378 I CB 0.000 37.937 38.000 -0.105 0.000 1.214 378 I HN 0.000 nan 8.210 nan 0.000 0.494