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_B DATA FIRST_RESID 13 DATA SEQUENCE SLVPVYIYSP EYVSMCDSLA KIPKRASMVH 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 0.000 174.607 174.600 0.011 0.000 1.055 13 S CA 0.000 58.207 58.200 0.012 0.000 1.107 13 S CB 0.000 63.206 63.200 0.010 0.000 0.593 14 L N 0.425 121.652 121.223 0.007 0.000 3.699 14 L HA 0.438 4.779 4.340 0.002 0.000 0.344 14 L C -0.006 176.865 176.870 0.001 0.000 1.196 14 L CA 0.139 54.982 54.840 0.005 0.000 1.202 14 L CB 1.199 43.260 42.059 0.003 0.000 1.592 14 L HN 0.183 nan 8.230 nan 0.000 0.631 15 V N 2.652 122.568 119.914 0.003 0.000 2.432 15 V HA 0.434 4.555 4.120 0.002 0.000 0.275 15 V C -2.105 173.993 176.094 0.006 0.000 1.043 15 V CA -1.760 60.541 62.300 0.002 0.000 0.925 15 V CB 1.454 33.279 31.823 0.003 0.000 0.985 15 V HN -0.084 nan 8.190 nan 0.000 0.466 16 P HA 0.042 nan 4.420 nan 0.000 0.261 16 P C -0.585 176.736 177.300 0.034 0.000 1.183 16 P CA 0.289 63.392 63.100 0.005 0.000 0.761 16 P CB 0.382 32.081 31.700 -0.003 0.000 0.785 17 V N 4.937 124.867 119.914 0.027 0.000 2.649 17 V HA 0.067 4.188 4.120 0.002 0.000 0.292 17 V C -0.209 175.948 176.094 0.105 0.000 1.055 17 V CA 0.191 62.524 62.300 0.054 0.000 1.023 17 V CB 0.260 32.091 31.823 0.014 0.000 0.992 17 V HN 0.421 nan 8.190 nan 0.000 0.480 18 Y N 5.518 125.818 120.300 -0.001 0.000 2.646 18 Y HA 0.474 5.025 4.550 0.002 0.000 0.334 18 Y C -0.076 175.865 175.900 0.067 0.000 1.004 18 Y CA -1.310 56.805 58.100 0.025 0.000 1.301 18 Y CB 0.592 39.107 38.460 0.091 0.000 1.093 18 Y HN 0.450 nan 8.280 nan 0.000 0.530 19 I N 7.211 127.653 120.570 -0.213 0.000 2.671 19 I HA -0.028 4.144 4.170 0.002 0.000 0.285 19 I C -0.450 175.494 176.117 -0.288 0.000 1.148 19 I CA 0.624 61.783 61.300 -0.234 0.000 1.386 19 I CB -1.349 36.488 38.000 -0.272 0.000 1.406 19 I HN 0.705 nan 8.210 nan 0.000 0.540 20 Y N 5.689 125.821 120.300 -0.279 0.000 2.604 20 Y HA 0.526 5.077 4.550 0.002 0.000 0.331 20 Y C -1.085 174.782 175.900 -0.055 0.000 1.158 20 Y CA -0.908 57.081 58.100 -0.184 0.000 1.056 20 Y CB 1.612 39.922 38.460 -0.250 0.000 1.330 20 Y HN 0.599 nan 8.280 nan 0.000 0.457 21 S N 4.730 119.600 115.700 -1.382 0.000 2.556 21 S HA 0.408 4.880 4.470 0.002 0.000 0.280 21 S C -3.003 170.968 174.600 -1.049 0.000 1.141 21 S CA -0.934 56.697 58.200 -0.948 0.000 0.883 21 S CB 2.367 65.361 63.200 -0.342 0.000 1.103 21 S HN 0.436 nan 8.310 nan 0.000 0.453 22 P HA -0.033 nan 4.420 nan 0.000 0.222 22 P C 0.730 177.974 177.300 -0.093 0.000 1.147 22 P CA 1.233 64.235 63.100 -0.163 0.000 0.790 22 P CB 0.078 31.826 31.700 0.081 0.000 0.780 23 E N -1.018 119.125 120.200 -0.095 0.000 2.152 23 E HA -0.160 4.192 4.350 0.002 0.000 0.192 23 E C 2.020 178.613 176.600 -0.011 0.000 0.983 23 E CA 0.890 57.270 56.400 -0.034 0.000 0.818 23 E CB -1.113 28.571 29.700 -0.026 0.000 0.758 23 E HN 0.321 nan 8.360 nan 0.000 0.467 24 Y N 0.600 120.780 120.300 -0.201 0.000 2.153 24 Y HA -0.130 4.422 4.550 0.003 0.000 0.289 24 Y C 2.033 177.861 175.900 -0.119 0.000 1.127 24 Y CA 0.965 58.957 58.100 -0.181 0.000 1.131 24 Y CB -0.499 37.815 38.460 -0.243 0.000 0.995 24 Y HN -0.146 nan 8.280 nan 0.000 0.505 25 V N -0.360 119.416 119.914 -0.230 0.000 2.568 25 V HA -0.292 3.829 4.120 0.002 0.000 0.253 25 V C 2.652 178.691 176.094 -0.091 0.000 1.072 25 V CA 2.107 64.298 62.300 -0.180 0.000 1.084 25 V CB -1.058 30.803 31.823 0.064 0.000 0.676 25 V HN 0.517 nan 8.190 nan 0.000 0.469 26 S N -0.694 114.977 115.700 -0.048 0.000 2.371 26 S HA -0.204 4.268 4.470 0.002 0.000 0.224 26 S C 1.932 176.524 174.600 -0.014 0.000 1.029 26 S CA 1.888 60.090 58.200 0.003 0.000 0.978 26 S CB -0.213 62.999 63.200 0.020 0.000 0.833 26 S HN 0.495 nan 8.310 nan 0.000 0.466 27 M N 1.171 120.739 119.600 -0.054 0.000 2.175 27 M HA 0.022 4.504 4.480 0.002 0.000 0.264 27 M C 2.056 178.348 176.300 -0.013 0.000 1.063 27 M CA 1.493 56.774 55.300 -0.032 0.000 1.119 27 M CB -1.121 31.450 32.600 -0.049 0.000 1.377 27 M HN 0.443 nan 8.290 nan 0.000 0.415 28 C N 1.488 120.684 119.300 -0.173 0.000 2.419 28 C HA -0.105 4.356 4.460 0.002 0.000 0.283 28 C C 1.109 176.202 174.990 0.172 0.000 1.373 28 C CA 1.283 60.245 59.018 -0.093 0.000 1.781 28 C CB -1.727 25.836 27.740 -0.294 0.000 1.886 28 C HN 0.696 nan 8.230 nan 0.000 0.520 29 D N -0.496 119.954 120.400 0.083 0.000 2.535 29 D HA 0.046 4.687 4.640 0.002 0.000 0.229 29 D C 1.424 177.751 176.300 0.045 0.000 1.238 29 D CA 0.447 54.488 54.000 0.069 0.000 0.824 29 D CB -0.557 40.273 40.800 0.051 0.000 1.045 29 D HN 0.477 nan 8.370 nan 0.000 0.500 30 S N -0.086 115.653 115.700 0.065 0.000 2.481 30 S HA -0.014 4.458 4.470 0.002 0.000 0.231 30 S C 0.856 175.449 174.600 -0.013 0.000 0.996 30 S CA -0.089 58.132 58.200 0.034 0.000 0.942 30 S CB -0.420 62.809 63.200 0.049 0.000 0.768 30 S HN 0.252 nan 8.310 nan 0.000 0.520 31 L N 2.152 123.335 121.223 -0.066 0.000 2.380 31 L HA 0.501 4.842 4.340 0.002 0.000 0.273 31 L C 0.741 177.552 176.870 -0.100 0.000 1.138 31 L CA -0.612 54.141 54.840 -0.145 0.000 0.832 31 L CB 0.489 42.345 42.059 -0.338 0.000 1.124 31 L HN 0.232 nan 8.230 nan 0.000 0.454 32 A N 3.175 125.947 122.820 -0.079 0.000 2.520 32 A HA 0.228 4.549 4.320 0.002 0.000 0.245 32 A C 0.914 178.466 177.584 -0.053 0.000 1.072 32 A CA 0.134 52.141 52.037 -0.049 0.000 0.761 32 A CB 0.074 19.053 19.000 -0.034 0.000 1.004 32 A HN 0.986 nan 8.150 nan 0.000 0.499 33 K N -0.193 120.182 120.400 -0.040 0.000 3.471 33 K HA -0.194 4.127 4.320 0.002 0.000 0.289 33 K C -0.216 176.343 176.600 -0.068 0.000 0.879 33 K CA 1.410 57.673 56.287 -0.040 0.000 1.257 33 K CB -1.504 30.980 32.500 -0.027 0.000 1.334 33 K HN 0.543 nan 8.250 nan 0.000 0.491 34 I N 3.679 124.192 120.570 -0.096 0.000 2.483 34 I HA 0.054 4.225 4.170 0.002 0.000 0.291 34 I C -2.057 174.005 176.117 -0.091 0.000 1.112 34 I CA -1.814 59.404 61.300 -0.137 0.000 1.350 34 I CB -0.054 37.832 38.000 -0.190 0.000 1.419 34 I HN -0.008 nan 8.210 nan 0.000 0.523 35 P HA -0.101 nan 4.420 nan 0.000 0.265 35 P C -0.739 176.545 177.300 -0.026 0.000 1.167 35 P CA 0.227 63.299 63.100 -0.047 0.000 0.760 35 P CB 0.150 31.821 31.700 -0.049 0.000 0.783 36 K N 4.021 124.415 120.400 -0.010 0.000 2.127 36 K HA 0.086 4.407 4.320 0.002 0.000 0.261 36 K C 0.979 177.558 176.600 -0.036 0.000 1.129 36 K CA -0.178 56.115 56.287 0.009 0.000 0.993 36 K CB 0.594 33.124 32.500 0.051 0.000 1.410 36 K HN 0.407 nan 8.250 nan 0.000 0.380 37 R N 1.926 122.413 120.500 -0.022 0.000 2.225 37 R HA 0.064 4.405 4.340 0.002 0.000 0.194 37 R C 1.577 177.879 176.300 0.004 0.000 0.957 37 R CA 0.732 56.800 56.100 -0.053 0.000 1.042 37 R CB 0.134 30.417 30.300 -0.029 0.000 1.004 37 R HN 0.512 nan 8.270 nan 0.000 0.509 38 A N 0.455 123.318 122.820 0.071 0.000 1.940 38 A HA -0.130 4.191 4.320 0.002 0.000 0.219 38 A C 2.189 179.862 177.584 0.148 0.000 1.176 38 A CA 1.884 53.996 52.037 0.125 0.000 0.631 38 A CB -0.568 18.461 19.000 0.049 0.000 0.814 38 A HN 0.370 nan 8.150 nan 0.000 0.446 39 S N -0.964 114.795 115.700 0.098 0.000 2.368 39 S HA -0.106 4.366 4.470 0.002 0.000 0.224 39 S C 2.063 176.689 174.600 0.043 0.000 1.029 39 S CA 1.572 59.879 58.200 0.177 0.000 0.988 39 S CB -0.374 62.979 63.200 0.256 0.000 0.838 39 S HN 0.581 nan 8.310 nan 0.000 0.462 40 M N 0.375 119.756 119.600 -0.366 0.000 2.149 40 M HA -0.104 4.377 4.480 0.002 0.000 0.261 40 M C 2.030 178.324 176.300 -0.010 0.000 1.064 40 M CA 1.188 56.197 55.300 -0.486 0.000 1.102 40 M CB -0.515 31.760 32.600 -0.542 0.000 1.369 40 M HN 0.193 nan 8.290 nan 0.000 0.408 41 V N -0.696 119.257 119.914 0.065 0.000 2.307 41 V HA -0.274 3.847 4.120 0.002 0.000 0.245 41 V C 2.290 178.539 176.094 0.259 0.000 1.045 41 V CA 2.296 64.694 62.300 0.163 0.000 1.024 41 V CB -0.882 31.097 31.823 0.261 0.000 0.651 41 V HN 0.479 nan 8.190 nan 0.000 0.449 42 H N 0.166 119.382 119.070 0.244 0.000 2.389 42 H HA -0.086 4.471 4.556 0.002 0.000 0.299 42 H C 2.400 177.812 175.328 0.139 0.000 1.081 42 H CA 1.857 58.062 56.048 0.262 0.000 1.345 42 H CB -0.158 29.796 29.762 0.320 0.000 1.393 42 H HN 0.319 nan 8.280 nan 0.000 0.520 43 S N -0.164 115.599 115.700 0.106 0.000 2.382 43 S HA -0.114 4.357 4.470 0.002 0.000 0.228 43 S C 2.035 176.562 174.600 -0.122 0.000 1.027 43 S CA 1.160 59.415 58.200 0.091 0.000 0.991 43 S CB -0.361 63.194 63.200 0.592 0.000 0.823 43 S HN 0.360 nan 8.310 nan 0.000 0.469 44 L N 1.374 122.553 121.223 -0.073 0.000 2.109 44 L HA 0.155 4.496 4.340 0.002 0.000 0.207 44 L C 1.821 178.662 176.870 -0.048 0.000 1.086 44 L CA 1.359 56.096 54.840 -0.172 0.000 0.760 44 L CB -0.366 41.691 42.059 -0.004 0.000 0.910 44 L HN 0.288 nan 8.230 nan 0.000 0.437 45 I N -0.795 119.734 120.570 -0.067 0.000 2.315 45 I HA -0.247 3.924 4.170 0.002 0.000 0.248 45 I C 2.421 178.378 176.117 -0.266 0.000 1.117 45 I CA 1.336 62.585 61.300 -0.085 0.000 1.404 45 I CB -0.193 37.795 38.000 -0.019 0.000 1.071 45 I HN 0.407 nan 8.210 nan 0.000 0.419 46 E N 1.344 121.239 120.200 -0.509 0.000 2.107 46 E HA -0.172 4.179 4.350 0.002 0.000 0.191 46 E C 2.230 178.591 176.600 -0.398 0.000 0.982 46 E CA 1.020 56.955 56.400 -0.775 0.000 0.809 46 E CB 0.043 29.221 29.700 -0.869 0.000 0.756 46 E HN 0.442 nan 8.360 nan 0.000 0.459 47 A N -0.241 122.388 122.820 -0.318 0.000 2.121 47 A HA -0.120 4.202 4.320 0.002 0.000 0.218 47 A C 1.197 178.588 177.584 -0.322 0.000 1.154 47 A CA 0.820 52.664 52.037 -0.320 0.000 0.679 47 A CB -0.409 18.254 19.000 -0.561 0.000 0.795 47 A HN 0.412 nan 8.150 nan 0.000 0.458 48 Y N -1.692 118.494 120.300 -0.190 0.000 2.458 48 Y HA 0.394 4.945 4.550 0.002 0.000 0.256 48 Y C 1.533 177.390 175.900 -0.072 0.000 1.159 48 Y CA 0.189 58.219 58.100 -0.116 0.000 1.261 48 Y CB 0.213 38.608 38.460 -0.109 0.000 1.119 48 Y HN 0.422 nan 8.280 nan 0.000 0.524 49 A N -0.056 122.786 122.820 0.037 0.000 2.816 49 A HA -0.277 4.044 4.320 0.002 0.000 0.270 49 A C 1.318 179.023 177.584 0.201 0.000 1.413 49 A CA 1.263 53.394 52.037 0.156 0.000 0.866 49 A CB -2.129 16.934 19.000 0.105 0.000 1.032 49 A HN 0.580 nan 8.150 nan 0.000 0.642 50 L N -1.224 120.058 121.223 0.099 0.000 2.191 50 L HA -0.205 4.136 4.340 0.002 0.000 0.212 50 L C 2.441 179.317 176.870 0.010 0.000 1.103 50 L CA 1.924 56.780 54.840 0.027 0.000 0.769 50 L CB -0.869 41.172 42.059 -0.030 0.000 0.908 50 L HN 0.956 nan 8.230 nan 0.000 0.438 51 H N -0.518 118.412 119.070 -0.233 0.000 2.387 51 H HA -0.122 4.436 4.556 0.003 0.000 0.299 51 H C 1.958 177.209 175.328 -0.129 0.000 1.090 51 H CA 0.810 56.686 56.048 -0.287 0.000 1.332 51 H CB -0.207 29.398 29.762 -0.262 0.000 1.386 51 H HN 0.223 nan 8.280 nan 0.000 0.516 52 K N 0.629 120.862 120.400 -0.277 0.000 2.211 52 K HA -0.140 4.181 4.320 0.002 0.000 0.204 52 K C 1.833 178.363 176.600 -0.117 0.000 1.047 52 K CA 1.551 57.667 56.287 -0.285 0.000 0.935 52 K CB -0.019 32.356 32.500 -0.209 0.000 0.728 52 K HN 0.571 nan 8.250 nan 0.000 0.452 53 Q N -0.271 119.490 119.800 -0.065 0.000 2.403 53 Q HA 0.162 4.503 4.340 0.002 0.000 0.203 53 Q C 0.212 176.192 176.000 -0.033 0.000 0.932 53 Q CA 0.186 55.965 55.803 -0.041 0.000 0.945 53 Q CB 0.322 29.043 28.738 -0.028 0.000 1.045 53 Q HN 0.266 nan 8.270 nan 0.000 0.511 54 M N -0.325 119.253 119.600 -0.036 0.000 2.662 54 M HA 0.380 4.861 4.480 0.002 0.000 0.310 54 M C -0.411 175.908 176.300 0.032 0.000 1.204 54 M CA -0.836 54.464 55.300 0.001 0.000 0.891 54 M CB 2.259 34.861 32.600 0.003 0.000 1.732 54 M HN -0.197 nan 8.290 nan 0.000 0.467 55 R N 1.974 122.508 120.500 0.057 0.000 2.419 55 R HA 0.405 4.746 4.340 0.002 0.000 0.305 55 R C -1.012 175.361 176.300 0.121 0.000 1.242 55 R CA -0.162 55.977 56.100 0.066 0.000 1.105 55 R CB -0.329 29.997 30.300 0.044 0.000 1.116 55 R HN 0.611 nan 8.270 nan 0.000 0.523 56 I N 5.003 125.669 120.570 0.160 0.000 2.581 56 I HA 0.005 4.176 4.170 0.002 0.000 0.285 56 I C -0.099 176.116 176.117 0.164 0.000 1.129 56 I CA 0.034 61.485 61.300 0.251 0.000 1.397 56 I CB 0.709 38.896 38.000 0.312 0.000 1.399 56 I HN 0.249 nan 8.210 nan 0.000 0.537 57 V N 7.151 127.139 119.914 0.124 0.000 2.667 57 V HA 0.329 4.450 4.120 0.002 0.000 0.308 57 V C 0.155 176.251 176.094 0.003 0.000 1.048 57 V CA -1.056 61.271 62.300 0.046 0.000 0.928 57 V CB 2.035 33.861 31.823 0.005 0.000 1.004 57 V HN 0.589 nan 8.190 nan 0.000 0.444 58 K N 3.758 124.142 120.400 -0.027 0.000 2.227 58 K HA 0.426 4.747 4.320 0.002 0.000 0.280 58 K C -2.568 173.948 176.600 -0.141 0.000 1.041 58 K CA -1.504 54.732 56.287 -0.086 0.000 0.905 58 K CB 1.330 33.795 32.500 -0.057 0.000 1.068 58 K HN 0.409 nan 8.250 nan 0.000 0.470 59 P HA 0.062 nan 4.420 nan 0.000 0.271 59 P C -0.511 176.665 177.300 -0.207 0.000 1.218 59 P CA -0.099 62.819 63.100 -0.303 0.000 0.780 59 P CB 0.733 32.069 31.700 -0.605 0.000 0.901 60 K N 0.623 120.925 120.400 -0.163 0.000 2.419 60 K HA 0.565 4.887 4.320 0.002 0.000 0.246 60 K C -0.740 175.791 176.600 -0.116 0.000 1.037 60 K CA -0.959 55.263 56.287 -0.109 0.000 0.982 60 K CB 0.808 33.264 32.500 -0.073 0.000 1.283 60 K HN 0.106 nan 8.250 nan 0.000 0.500 61 V N 1.529 121.394 119.914 -0.081 0.000 2.378 61 V HA 0.251 4.373 4.120 0.002 0.000 0.288 61 V C -0.300 175.757 176.094 -0.062 0.000 1.016 61 V CA -1.068 61.183 62.300 -0.082 0.000 0.840 61 V CB 1.170 32.949 31.823 -0.075 0.000 0.994 61 V HN 0.886 nan 8.190 nan 0.000 0.431 62 A N 4.539 127.321 122.820 -0.063 0.000 2.567 62 A HA 0.441 4.762 4.320 0.002 0.000 0.240 62 A C 0.873 178.445 177.584 -0.021 0.000 1.053 62 A CA 0.498 52.518 52.037 -0.028 0.000 0.755 62 A CB 0.001 18.996 19.000 -0.008 0.000 0.978 62 A HN 1.121 nan 8.150 nan 0.000 0.507 63 S N 2.491 118.201 115.700 0.017 0.000 2.713 63 S HA 0.440 4.912 4.470 0.002 0.000 0.277 63 S C 1.092 175.739 174.600 0.079 0.000 1.168 63 S CA 0.001 58.227 58.200 0.043 0.000 0.994 63 S CB 0.585 63.809 63.200 0.040 0.000 1.054 63 S HN 0.651 nan 8.310 nan 0.000 0.555 64 M N 0.978 120.643 119.600 0.109 0.000 2.065 64 M HA -0.081 4.400 4.480 0.002 0.000 0.259 64 M C 2.194 178.557 176.300 0.105 0.000 1.069 64 M CA 1.993 57.370 55.300 0.130 0.000 1.110 64 M CB -0.967 31.698 32.600 0.108 0.000 1.328 64 M HN 0.973 nan 8.290 nan 0.000 0.405 65 E N -0.334 119.914 120.200 0.079 0.000 2.114 65 E HA -0.287 4.064 4.350 0.002 0.000 0.199 65 E C 1.769 178.418 176.600 0.082 0.000 1.008 65 E CA 1.946 58.388 56.400 0.070 0.000 0.810 65 E CB -0.112 29.619 29.700 0.052 0.000 0.739 65 E HN 0.664 nan 8.360 nan 0.000 0.456 66 E N -0.366 119.883 120.200 0.082 0.000 2.072 66 E HA -0.135 4.216 4.350 0.002 0.000 0.190 66 E C 2.201 178.882 176.600 0.134 0.000 0.982 66 E CA 1.179 57.633 56.400 0.090 0.000 0.803 66 E CB -0.047 29.693 29.700 0.067 0.000 0.755 66 E HN 0.383 nan 8.360 nan 0.000 0.453 67 M N 0.289 119.981 119.600 0.153 0.000 2.296 67 M HA -0.046 4.436 4.480 0.002 0.000 0.265 67 M C 2.263 178.728 176.300 0.275 0.000 1.064 67 M CA 0.946 56.389 55.300 0.239 0.000 1.109 67 M CB -0.029 32.699 32.600 0.213 0.000 1.396 67 M HN 0.049 nan 8.290 nan 0.000 0.430 68 A N 0.490 123.425 122.820 0.191 0.000 2.209 68 A HA -0.062 4.259 4.320 0.002 0.000 0.212 68 A C 2.121 179.785 177.584 0.133 0.000 1.158 68 A CA 1.491 53.622 52.037 0.156 0.000 0.742 68 A CB -1.068 17.998 19.000 0.111 0.000 0.790 68 A HN 0.597 nan 8.150 nan 0.000 0.472 69 T N -3.967 110.679 114.554 0.154 0.000 2.929 69 T HA -0.087 4.264 4.350 0.002 0.000 0.271 69 T C 1.339 176.150 174.700 0.186 0.000 1.085 69 T CA 1.524 63.709 62.100 0.142 0.000 1.125 69 T CB -0.263 68.688 68.868 0.139 0.000 0.874 69 T HN 0.404 nan 8.240 nan 0.000 0.494 70 F N 1.100 121.047 119.950 -0.005 0.000 2.423 70 F HA 0.351 4.879 4.527 0.002 0.000 0.269 70 F C 0.959 176.667 175.800 -0.154 0.000 0.880 70 F CA -0.953 56.965 58.000 -0.137 0.000 1.134 70 F CB -0.103 38.743 39.000 -0.257 0.000 1.143 70 F HN 0.047 nan 8.300 nan 0.000 0.802 71 H N 1.697 120.670 119.070 -0.162 0.000 2.771 71 H HA 0.188 4.745 4.556 0.002 0.000 0.364 71 H C 0.412 175.704 175.328 -0.062 0.000 1.133 71 H CA 0.870 56.796 56.048 -0.203 0.000 1.423 71 H CB 0.507 30.355 29.762 0.144 0.000 1.425 71 H HN 0.204 nan 8.280 nan 0.000 0.606 72 T N -0.668 113.935 114.554 0.083 0.000 2.898 72 T HA 0.010 4.361 4.350 0.002 0.000 0.301 72 T C 0.749 175.534 174.700 0.141 0.000 1.049 72 T CA -0.686 61.465 62.100 0.085 0.000 1.095 72 T CB 0.643 69.564 68.868 0.089 0.000 0.976 72 T HN 0.392 nan 8.240 nan 0.000 0.539 73 D N 1.576 122.029 120.400 0.088 0.000 2.144 73 D HA 0.054 4.695 4.640 0.002 0.000 0.200 73 D C 2.346 178.665 176.300 0.033 0.000 0.978 73 D CA 1.435 55.472 54.000 0.061 0.000 0.833 73 D CB -0.485 40.340 40.800 0.042 0.000 0.961 73 D HN 0.731 nan 8.370 nan 0.000 0.470 74 A N 0.244 123.102 122.820 0.063 0.000 1.917 74 A HA -0.260 4.061 4.320 0.002 0.000 0.219 74 A C 2.122 179.665 177.584 -0.068 0.000 1.182 74 A CA 1.440 53.514 52.037 0.060 0.000 0.633 74 A CB -1.110 17.991 19.000 0.167 0.000 0.819 74 A HN 0.382 nan 8.150 nan 0.000 0.448 75 Y N 0.430 120.628 120.300 -0.170 0.000 2.114 75 Y HA -0.156 4.395 4.550 0.002 0.000 0.284 75 Y C 2.001 177.745 175.900 -0.261 0.000 1.143 75 Y CA 1.801 59.661 58.100 -0.400 0.000 1.135 75 Y CB -0.560 37.836 38.460 -0.108 0.000 0.980 75 Y HN 0.210 nan 8.280 nan 0.000 0.499 76 L N 0.002 121.081 121.223 -0.240 0.000 2.042 76 L HA -0.305 4.037 4.340 0.002 0.000 0.210 76 L C 2.534 179.203 176.870 -0.335 0.000 1.076 76 L CA 1.866 56.557 54.840 -0.248 0.000 0.749 76 L CB -0.673 41.399 42.059 0.022 0.000 0.893 76 L HN 0.290 nan 8.230 nan 0.000 0.432 77 Q N -1.334 118.310 119.800 -0.260 0.000 2.226 77 Q HA -0.266 4.076 4.340 0.002 0.000 0.204 77 Q C 2.029 177.830 176.000 -0.333 0.000 0.975 77 Q CA 1.648 57.286 55.803 -0.276 0.000 0.866 77 Q CB -0.152 28.497 28.738 -0.149 0.000 0.915 77 Q HN 0.532 nan 8.270 nan 0.000 0.440 78 H N 0.112 118.900 119.070 -0.470 0.000 2.363 78 H HA 0.004 4.562 4.556 0.002 0.000 0.301 78 H C 1.737 176.782 175.328 -0.472 0.000 1.074 78 H CA 1.157 56.916 56.048 -0.482 0.000 1.354 78 H CB 0.015 29.383 29.762 -0.656 0.000 1.397 78 H HN 0.116 nan 8.280 nan 0.000 0.516 79 L N 0.059 120.981 121.223 -0.502 0.000 2.083 79 L HA -0.208 4.134 4.340 0.002 0.000 0.209 79 L C 2.611 179.221 176.870 -0.434 0.000 1.083 79 L CA 1.578 56.190 54.840 -0.380 0.000 0.752 79 L CB -0.457 41.464 42.059 -0.229 0.000 0.899 79 L HN 0.376 nan 8.230 nan 0.000 0.433 80 Q N 0.601 119.986 119.800 -0.692 0.000 2.077 80 Q HA -0.251 4.090 4.340 0.002 0.000 0.206 80 Q C 2.015 177.703 176.000 -0.520 0.000 0.989 80 Q CA 1.924 57.189 55.803 -0.896 0.000 0.853 80 Q CB 0.047 28.268 28.738 -0.862 0.000 0.907 80 Q HN 0.177 nan 8.270 nan 0.000 0.418 81 K N -0.443 119.662 120.400 -0.492 0.000 1.964 81 K HA -0.109 4.212 4.320 0.002 0.000 0.218 81 K C 1.967 178.326 176.600 -0.401 0.000 1.043 81 K CA 1.665 57.692 56.287 -0.433 0.000 0.966 81 K CB -1.060 31.114 32.500 -0.544 0.000 0.739 81 K HN 0.283 nan 8.250 nan 0.000 0.443 82 V N -0.686 118.907 119.914 -0.535 0.000 2.660 82 V HA -0.264 3.858 4.120 0.002 0.000 0.257 82 V C 2.109 178.073 176.094 -0.217 0.000 1.088 82 V CA 2.355 64.442 62.300 -0.355 0.000 1.106 82 V CB -0.761 30.847 31.823 -0.358 0.000 0.686 82 V HN 0.340 nan 8.190 nan 0.000 0.481 83 S N -0.077 115.492 115.700 -0.218 0.000 2.356 83 S HA -0.264 4.208 4.470 0.002 0.000 0.223 83 S C 2.079 176.619 174.600 -0.099 0.000 1.032 83 S CA 2.172 60.297 58.200 -0.125 0.000 1.005 83 S CB -0.284 62.888 63.200 -0.047 0.000 0.867 83 S HN 0.826 nan 8.310 nan 0.000 0.449 84 Q N 0.193 119.922 119.800 -0.119 0.000 2.016 84 Q HA -0.072 4.270 4.340 0.002 0.000 0.200 84 Q C 2.306 178.262 176.000 -0.074 0.000 0.978 84 Q CA 1.372 57.123 55.803 -0.087 0.000 0.833 84 Q CB -0.132 28.547 28.738 -0.099 0.000 0.895 84 Q HN 0.502 nan 8.270 nan 0.000 0.427 85 E N -0.275 119.871 120.200 -0.090 0.000 1.994 85 E HA 0.051 4.403 4.350 0.002 0.000 0.197 85 E C 1.115 177.686 176.600 -0.049 0.000 0.982 85 E CA 1.365 57.730 56.400 -0.059 0.000 0.855 85 E CB -0.525 29.142 29.700 -0.055 0.000 0.806 85 E HN 0.360 nan 8.360 nan 0.000 0.495 86 G N 0.619 109.387 108.800 -0.054 0.000 2.347 86 G HA2 -0.110 3.851 3.960 0.002 0.000 0.224 86 G HA3 -0.110 3.851 3.960 0.002 0.000 0.224 86 G C -1.451 173.441 174.900 -0.012 0.000 1.318 86 G CA -0.238 44.839 45.100 -0.037 0.000 1.016 86 G HN 0.124 nan 8.290 nan 0.000 0.469 87 D N 1.286 121.690 120.400 0.006 0.000 2.826 87 D HA 0.106 4.748 4.640 0.002 0.000 0.229 87 D C 0.694 177.020 176.300 0.042 0.000 1.091 87 D CA 0.301 54.320 54.000 0.031 0.000 1.061 87 D CB 0.575 41.394 40.800 0.031 0.000 1.155 87 D HN 0.395 nan 8.370 nan 0.000 0.450 88 D N 1.027 121.457 120.400 0.050 0.000 2.378 88 D HA -0.121 4.521 4.640 0.002 0.000 0.227 88 D C 0.012 176.364 176.300 0.087 0.000 1.012 88 D CA 0.162 54.203 54.000 0.068 0.000 0.905 88 D CB 0.094 40.950 40.800 0.092 0.000 0.895 88 D HN 0.083 nan 8.370 nan 0.000 0.532 89 D N -0.089 120.369 120.400 0.097 0.000 2.772 89 D HA -0.273 4.368 4.640 0.002 0.000 0.233 89 D C -0.247 176.124 176.300 0.117 0.000 1.143 89 D CA 0.468 54.524 54.000 0.093 0.000 0.700 89 D CB -2.129 38.703 40.800 0.053 0.000 1.076 89 D HN 0.546 nan 8.370 nan 0.000 0.430 90 H N 0.545 119.660 119.070 0.074 0.000 3.092 90 H HA 0.006 4.564 4.556 0.002 0.000 0.332 90 H C -0.755 174.649 175.328 0.127 0.000 1.029 90 H CA 0.323 56.434 56.048 0.105 0.000 1.376 90 H CB 0.922 30.772 29.762 0.147 0.000 1.329 90 H HN -0.012 nan 8.280 nan 0.000 0.598 91 P HA -0.144 nan 4.420 nan 0.000 0.215 91 P C 0.408 177.749 177.300 0.069 0.000 1.157 91 P CA 1.436 64.502 63.100 -0.057 0.000 0.863 91 P CB 0.333 31.946 31.700 -0.144 0.000 0.787 92 D N -0.692 119.836 120.400 0.213 0.000 2.378 92 D HA -0.033 4.608 4.640 0.002 0.000 0.227 92 D C 2.024 178.400 176.300 0.127 0.000 1.012 92 D CA 0.536 54.652 54.000 0.194 0.000 0.905 92 D CB -0.317 40.699 40.800 0.359 0.000 0.895 92 D HN 0.109 nan 8.370 nan 0.000 0.532 93 S N 0.296 116.178 115.700 0.303 0.000 2.348 93 S HA -0.122 4.349 4.470 0.002 0.000 0.221 93 S C 1.895 176.584 174.600 0.148 0.000 1.033 93 S CA 0.560 58.939 58.200 0.299 0.000 1.010 93 S CB -0.026 63.385 63.200 0.352 0.000 0.891 93 S HN 0.243 nan 8.310 nan 0.000 0.442 94 I N 1.863 122.484 120.570 0.086 0.000 2.194 94 I HA -0.191 3.980 4.170 0.002 0.000 0.246 94 I C 2.523 178.630 176.117 -0.017 0.000 1.093 94 I CA 1.532 62.854 61.300 0.036 0.000 1.355 94 I CB -1.702 36.305 38.000 0.012 0.000 1.046 94 I HN 0.307 nan 8.210 nan 0.000 0.413 95 E N 0.910 121.051 120.200 -0.098 0.000 2.118 95 E HA -0.235 4.116 4.350 0.002 0.000 0.195 95 E C 1.593 178.007 176.600 -0.311 0.000 0.992 95 E CA 1.554 57.802 56.400 -0.253 0.000 0.804 95 E CB -0.308 29.145 29.700 -0.412 0.000 0.741 95 E HN 0.555 nan 8.360 nan 0.000 0.458 96 Y N -0.996 119.282 120.300 -0.037 0.000 2.493 96 Y HA 0.329 4.880 4.550 0.002 0.000 0.275 96 Y C 1.496 177.458 175.900 0.103 0.000 1.183 96 Y CA 0.357 58.479 58.100 0.036 0.000 1.258 96 Y CB 0.674 39.150 38.460 0.027 0.000 1.108 96 Y HN 0.215 nan 8.280 nan 0.000 0.521 97 G N -0.546 108.345 108.800 0.153 0.000 2.176 97 G HA2 -0.248 3.713 3.960 0.002 0.000 0.253 97 G HA3 -0.248 3.713 3.960 0.002 0.000 0.253 97 G C -0.082 174.884 174.900 0.110 0.000 0.979 97 G CA -0.221 44.945 45.100 0.110 0.000 0.641 97 G HN 0.071 nan 8.290 nan 0.000 0.530 98 L N 1.111 122.445 121.223 0.183 0.000 2.367 98 L HA 0.660 5.001 4.340 0.002 0.000 0.275 98 L C 1.093 178.028 176.870 0.108 0.000 1.129 98 L CA 1.375 56.316 54.840 0.170 0.000 0.839 98 L CB 0.205 42.424 42.059 0.267 0.000 1.133 98 L HN 0.877 nan 8.230 nan 0.000 0.453 99 G N 2.074 110.909 108.800 0.060 0.000 2.325 99 G HA2 0.054 4.015 3.960 0.002 0.000 0.295 99 G HA3 0.054 4.015 3.960 0.002 0.000 0.295 99 G C -0.040 174.882 174.900 0.036 0.000 1.274 99 G CA -0.293 44.844 45.100 0.061 0.000 0.857 99 G HN 0.371 nan 8.290 nan 0.000 0.499 100 Y N 0.638 120.902 120.300 -0.061 0.000 2.096 100 Y HA -0.183 4.367 4.550 0.001 0.000 0.278 100 Y C 2.201 177.997 175.900 -0.173 0.000 1.192 100 Y CA 2.965 61.014 58.100 -0.084 0.000 1.143 100 Y CB 0.108 38.517 38.460 -0.085 0.000 0.963 100 Y HN 0.366 nan 8.280 nan 0.000 0.505 101 D N -1.703 118.495 120.400 -0.336 0.000 2.363 101 D HA 0.008 4.649 4.640 0.002 0.000 0.226 101 D C -0.035 175.758 176.300 -0.845 0.000 1.020 101 D CA 0.724 54.294 54.000 -0.718 0.000 0.892 101 D CB -0.172 40.261 40.800 -0.612 0.000 0.900 101 D HN 0.185 nan 8.370 nan 0.000 0.531 102 C N 1.908 120.937 119.300 -0.451 0.000 3.166 102 C HA 0.164 4.625 4.460 0.002 0.000 0.277 102 C C -2.487 172.449 174.990 -0.090 0.000 0.984 102 C CA -1.327 57.468 59.018 -0.371 0.000 1.142 102 C CB -0.056 27.439 27.740 -0.409 0.000 1.721 102 C HN 0.030 nan 8.230 nan 0.000 0.628 103 P HA 0.103 nan 4.420 nan 0.000 0.264 103 P C -0.336 177.087 177.300 0.206 0.000 1.179 103 P CA 0.749 63.907 63.100 0.098 0.000 0.763 103 P CB 0.765 32.504 31.700 0.066 0.000 0.806 104 A N 2.782 125.688 122.820 0.143 0.000 2.736 104 A HA 0.493 4.815 4.320 0.002 0.000 0.335 104 A C 0.828 178.432 177.584 0.034 0.000 1.446 104 A CA -0.276 51.834 52.037 0.122 0.000 1.028 104 A CB -0.581 18.495 19.000 0.127 0.000 1.154 104 A HN 0.609 nan 8.150 nan 0.000 0.507 105 T N -1.208 113.335 114.554 -0.018 0.000 2.922 105 T HA 0.557 4.908 4.350 0.002 0.000 0.281 105 T C 0.026 174.671 174.700 -0.092 0.000 1.005 105 T CA -0.768 61.301 62.100 -0.052 0.000 0.982 105 T CB 0.867 69.700 68.868 -0.060 0.000 1.158 105 T HN 0.556 nan 8.240 nan 0.000 0.566 106 E N -0.571 119.584 120.200 -0.075 0.000 2.360 106 E HA 0.404 4.755 4.350 0.002 0.000 0.269 106 E C 1.220 177.769 176.600 -0.085 0.000 1.022 106 E CA 0.697 57.053 56.400 -0.073 0.000 0.887 106 E CB -0.192 29.480 29.700 -0.048 0.000 0.990 106 E HN 1.121 nan 8.360 nan 0.000 0.426 107 G N 4.096 112.855 108.800 -0.068 0.000 2.176 107 G HA2 -0.312 3.649 3.960 0.002 0.000 0.253 107 G HA3 -0.312 3.649 3.960 0.002 0.000 0.253 107 G C 0.825 175.680 174.900 -0.075 0.000 0.979 107 G CA 0.475 45.549 45.100 -0.043 0.000 0.641 107 G HN 0.747 nan 8.290 nan 0.000 0.530 108 I N -2.680 117.775 120.570 -0.193 0.000 2.423 108 I HA 0.031 4.202 4.170 0.002 0.000 0.254 108 I C 2.203 178.219 176.117 -0.168 0.000 1.151 108 I CA 1.822 62.888 61.300 -0.389 0.000 1.421 108 I CB -0.433 37.123 38.000 -0.741 0.000 1.079 108 I HN 0.135 nan 8.210 nan 0.000 0.431 109 F N 2.994 122.828 119.950 -0.195 0.000 2.084 109 F HA -0.161 4.368 4.527 0.002 0.000 0.296 109 F C 2.208 177.971 175.800 -0.062 0.000 1.111 109 F CA 1.773 59.691 58.000 -0.137 0.000 1.224 109 F CB -0.454 38.456 39.000 -0.150 0.000 0.991 109 F HN 0.086 nan 8.300 nan 0.000 0.471 110 D N -0.840 119.503 120.400 -0.095 0.000 2.117 110 D HA -0.257 4.384 4.640 0.002 0.000 0.197 110 D C 2.056 178.273 176.300 -0.138 0.000 0.987 110 D CA 1.646 55.552 54.000 -0.156 0.000 0.829 110 D CB -0.890 39.903 40.800 -0.013 0.000 0.961 110 D HN 0.424 nan 8.370 nan 0.000 0.460 111 Y N 2.192 122.380 120.300 -0.187 0.000 2.053 111 Y HA -0.293 4.259 4.550 0.003 0.000 0.277 111 Y C 2.462 178.275 175.900 -0.146 0.000 1.159 111 Y CA 2.273 60.276 58.100 -0.162 0.000 1.125 111 Y CB -0.479 37.850 38.460 -0.218 0.000 0.969 111 Y HN -0.047 nan 8.280 nan 0.000 0.492 112 A N 0.781 123.577 122.820 -0.039 0.000 1.883 112 A HA -0.189 4.132 4.320 0.002 0.000 0.217 112 A C 2.416 179.892 177.584 -0.181 0.000 1.186 112 A CA 2.333 54.326 52.037 -0.074 0.000 0.624 112 A CB -1.715 17.291 19.000 0.011 0.000 0.822 112 A HN 0.727 nan 8.150 nan 0.000 0.444 113 A N -0.511 122.101 122.820 -0.347 0.000 2.024 113 A HA 0.155 4.476 4.320 0.002 0.000 0.220 113 A C 2.388 179.866 177.584 -0.176 0.000 1.164 113 A CA 2.081 53.927 52.037 -0.318 0.000 0.643 113 A CB -0.795 17.892 19.000 -0.522 0.000 0.806 113 A HN 1.011 nan 8.150 nan 0.000 0.451 114 A N 0.046 122.772 122.820 -0.157 0.000 1.854 114 A HA 0.024 4.345 4.320 0.002 0.000 0.214 114 A C 2.071 179.670 177.584 0.024 0.000 1.192 114 A CA 1.305 53.312 52.037 -0.050 0.000 0.611 114 A CB -0.546 18.464 19.000 0.016 0.000 0.832 114 A HN 0.439 nan 8.150 nan 0.000 0.442 115 I N -0.046 120.534 120.570 0.016 0.000 2.361 115 I HA -0.210 3.961 4.170 0.002 0.000 0.251 115 I C 2.552 178.723 176.117 0.090 0.000 1.133 115 I CA 1.169 62.548 61.300 0.131 0.000 1.413 115 I CB -0.525 37.504 38.000 0.049 0.000 1.073 115 I HN 0.432 nan 8.210 nan 0.000 0.424 116 G N 0.200 109.027 108.800 0.045 0.000 2.448 116 G HA2 -0.105 3.856 3.960 0.002 0.000 0.218 116 G HA3 -0.105 3.856 3.960 0.002 0.000 0.218 116 G C 1.642 176.549 174.900 0.010 0.000 1.135 116 G CA 0.721 45.861 45.100 0.066 0.000 0.784 116 G HN 0.494 nan 8.290 nan 0.000 0.543 117 G N 0.932 109.703 108.800 -0.049 0.000 2.411 117 G HA2 0.179 4.141 3.960 0.002 0.000 0.213 117 G HA3 0.179 4.141 3.960 0.002 0.000 0.213 117 G C 2.014 176.828 174.900 -0.143 0.000 1.166 117 G CA 1.302 46.350 45.100 -0.086 0.000 0.802 117 G HN 0.527 nan 8.290 nan 0.000 0.533 118 A N 0.850 123.531 122.820 -0.232 0.000 1.849 118 A HA -0.130 4.191 4.320 0.002 0.000 0.217 118 A C 2.506 179.979 177.584 -0.185 0.000 1.202 118 A CA 2.793 54.614 52.037 -0.360 0.000 0.629 118 A CB -1.338 17.339 19.000 -0.538 0.000 0.834 118 A HN 0.280 nan 8.150 nan 0.000 0.447 119 T N 0.323 114.825 114.554 -0.087 0.000 2.699 119 T HA -0.145 4.206 4.350 0.002 0.000 0.268 119 T C 1.766 176.444 174.700 -0.035 0.000 1.036 119 T CA 1.658 63.731 62.100 -0.045 0.000 1.147 119 T CB -0.481 68.398 68.868 0.018 0.000 0.862 119 T HN 0.432 nan 8.240 nan 0.000 0.446 120 I N 0.908 121.463 120.570 -0.025 0.000 2.315 120 I HA -0.150 4.021 4.170 0.002 0.000 0.248 120 I C 2.667 178.767 176.117 -0.028 0.000 1.117 120 I CA 1.021 62.315 61.300 -0.009 0.000 1.404 120 I CB -0.652 37.351 38.000 0.005 0.000 1.071 120 I HN 0.248 nan 8.210 nan 0.000 0.419 121 T N 0.950 115.464 114.554 -0.066 0.000 2.708 121 T HA -0.161 4.190 4.350 0.002 0.000 0.266 121 T C 2.117 176.781 174.700 -0.060 0.000 1.037 121 T CA 1.529 63.586 62.100 -0.072 0.000 1.146 121 T CB -0.320 68.476 68.868 -0.120 0.000 0.865 121 T HN 0.473 nan 8.240 nan 0.000 0.435 122 A N 1.455 124.227 122.820 -0.080 0.000 1.940 122 A HA 0.077 4.399 4.320 0.002 0.000 0.219 122 A C 2.621 180.187 177.584 -0.030 0.000 1.176 122 A CA 1.942 53.937 52.037 -0.071 0.000 0.631 122 A CB -1.074 17.863 19.000 -0.105 0.000 0.814 122 A HN 0.521 nan 8.150 nan 0.000 0.446 123 A N -1.635 121.178 122.820 -0.012 0.000 1.930 123 A HA -0.154 4.168 4.320 0.002 0.000 0.217 123 A C 2.153 179.767 177.584 0.050 0.000 1.175 123 A CA 1.622 53.677 52.037 0.030 0.000 0.627 123 A CB -0.386 18.639 19.000 0.041 0.000 0.815 123 A HN 0.467 nan 8.150 nan 0.000 0.443 124 Q N -0.618 119.196 119.800 0.023 0.000 2.083 124 Q HA -0.128 4.213 4.340 0.002 0.000 0.198 124 Q C 2.357 178.373 176.000 0.027 0.000 0.969 124 Q CA 1.503 57.320 55.803 0.023 0.000 0.838 124 Q CB -0.813 27.927 28.738 0.004 0.000 0.900 124 Q HN 0.717 nan 8.270 nan 0.000 0.436 125 C N 0.428 119.736 119.300 0.013 0.000 2.413 125 C HA -0.123 4.338 4.460 0.002 0.000 0.277 125 C C 2.803 177.818 174.990 0.041 0.000 1.265 125 C CA 0.529 59.556 59.018 0.016 0.000 1.752 125 C CB -1.181 26.558 27.740 -0.001 0.000 1.998 125 C HN 0.429 nan 8.230 nan 0.000 0.489 126 L N 0.064 121.324 121.223 0.061 0.000 2.109 126 L HA -0.094 4.248 4.340 0.002 0.000 0.207 126 L C 2.392 179.386 176.870 0.206 0.000 1.086 126 L CA 1.388 56.296 54.840 0.112 0.000 0.760 126 L CB -0.482 41.633 42.059 0.093 0.000 0.910 126 L HN 0.357 nan 8.230 nan 0.000 0.437 127 I N -0.303 120.376 120.570 0.180 0.000 2.252 127 I HA -0.246 3.926 4.170 0.002 0.000 0.245 127 I C 1.163 177.302 176.117 0.036 0.000 1.102 127 I CA 1.134 62.495 61.300 0.103 0.000 1.385 127 I CB -0.281 37.734 38.000 0.025 0.000 1.064 127 I HN 0.200 nan 8.210 nan 0.000 0.414 128 D N 1.245 121.667 120.400 0.035 0.000 2.346 128 D HA 0.069 4.710 4.640 0.002 0.000 0.248 128 D C 1.560 177.878 176.300 0.030 0.000 1.173 128 D CA 0.714 54.725 54.000 0.018 0.000 0.878 128 D CB -0.071 40.735 40.800 0.011 0.000 0.919 128 D HN 0.466 nan 8.370 nan 0.000 0.513 129 G N 1.441 110.275 108.800 0.056 0.000 2.200 129 G HA2 -0.434 3.527 3.960 0.002 0.000 0.268 129 G HA3 -0.434 3.527 3.960 0.002 0.000 0.268 129 G C 1.083 176.008 174.900 0.042 0.000 0.986 129 G CA 0.907 46.043 45.100 0.059 0.000 0.677 129 G HN 0.431 nan 8.290 nan 0.000 0.532 130 M N -0.330 119.290 119.600 0.034 0.000 2.260 130 M HA 0.031 4.512 4.480 0.002 0.000 0.261 130 M C 1.398 177.712 176.300 0.023 0.000 1.066 130 M CA 2.305 57.620 55.300 0.024 0.000 1.082 130 M CB -0.217 32.395 32.600 0.020 0.000 1.388 130 M HN 1.037 nan 8.290 nan 0.000 0.419 131 C N -3.405 115.912 119.300 0.027 0.000 3.295 131 C HA 0.452 4.913 4.460 0.002 0.000 0.341 131 C C 0.327 175.329 174.990 0.021 0.000 1.418 131 C CA -1.203 57.826 59.018 0.018 0.000 1.240 131 C CB 1.265 29.010 27.740 0.009 0.000 1.562 131 C HN 0.139 nan 8.230 nan 0.000 0.457 132 K N -0.007 120.396 120.400 0.006 0.000 2.358 132 K HA 0.477 4.798 4.320 0.002 0.000 0.200 132 K C -0.418 176.166 176.600 -0.027 0.000 1.030 132 K CA 0.421 56.708 56.287 -0.001 0.000 1.097 132 K CB 0.815 33.316 32.500 0.002 0.000 0.862 132 K HN 0.653 nan 8.250 nan 0.000 0.534 133 V N 0.512 120.406 119.914 -0.033 0.000 2.777 133 V HA 0.548 4.669 4.120 0.002 0.000 0.306 133 V C -1.356 174.699 176.094 -0.065 0.000 1.112 133 V CA -1.250 61.014 62.300 -0.060 0.000 0.917 133 V CB 1.902 33.686 31.823 -0.065 0.000 1.018 133 V HN 0.076 nan 8.190 nan 0.000 0.426 134 A N 5.789 128.550 122.820 -0.098 0.000 2.359 134 A HA 0.931 5.252 4.320 0.002 0.000 0.303 134 A C -1.043 176.420 177.584 -0.202 0.000 1.066 134 A CA -0.447 51.525 52.037 -0.109 0.000 0.730 134 A CB 1.073 20.025 19.000 -0.080 0.000 1.211 134 A HN 0.748 nan 8.150 nan 0.000 0.439 135 I N 2.097 122.524 120.570 -0.238 0.000 2.412 135 I HA 0.388 4.559 4.170 0.002 0.000 0.296 135 I C -0.083 175.782 176.117 -0.420 0.000 0.987 135 I CA -0.597 60.431 61.300 -0.453 0.000 1.180 135 I CB 2.072 39.740 38.000 -0.554 0.000 1.340 135 I HN 0.685 nan 8.210 nan 0.000 0.455 136 N N 5.135 123.555 118.700 -0.467 0.000 2.711 136 N HA 0.168 4.910 4.740 0.002 0.000 0.263 136 N C 0.100 175.505 175.510 -0.176 0.000 1.667 136 N CA -0.605 52.295 53.050 -0.250 0.000 0.785 136 N CB 0.223 38.618 38.487 -0.154 0.000 1.231 136 N HN 0.607 nan 8.380 nan 0.000 0.503 137 W N 0.635 121.841 121.300 -0.158 0.000 2.361 137 W HA -0.118 4.544 4.660 0.003 0.000 0.270 137 W C 1.443 177.821 176.519 -0.234 0.000 1.210 137 W CA 0.313 57.448 57.345 -0.349 0.000 1.174 137 W CB 0.244 29.618 29.460 -0.143 0.000 1.131 137 W HN 0.345 nan 8.180 nan 0.000 0.575 138 S N -0.673 115.171 115.700 0.240 0.000 2.605 138 S HA 0.204 4.675 4.470 0.002 0.000 0.217 138 S C 0.912 175.744 174.600 0.387 0.000 0.958 138 S CA 0.236 58.624 58.200 0.314 0.000 0.919 138 S CB -0.129 63.191 63.200 0.200 0.000 0.780 138 S HN 0.230 nan 8.310 nan 0.000 0.507 139 G N -0.528 108.360 108.800 0.145 0.000 2.971 139 G HA2 0.530 4.491 3.960 0.002 0.000 0.235 139 G HA3 0.530 4.491 3.960 0.002 0.000 0.235 139 G C 0.443 175.079 174.900 -0.439 0.000 1.351 139 G CA -0.207 44.932 45.100 0.065 0.000 1.039 139 G HN 0.596 nan 8.290 nan 0.000 0.563 140 G N -2.178 106.386 108.800 -0.394 0.000 2.164 140 G HA2 -0.185 3.776 3.960 0.002 0.000 0.212 140 G HA3 -0.185 3.776 3.960 0.002 0.000 0.212 140 G C -0.125 174.343 174.900 -0.720 0.000 1.031 140 G CA -0.004 44.807 45.100 -0.482 0.000 0.730 140 G HN 0.553 nan 8.290 nan 0.000 0.501 141 W N 1.732 123.099 121.300 0.111 0.000 2.072 141 W HA 0.487 5.148 4.660 0.002 0.000 0.413 141 W C 1.604 178.263 176.519 0.234 0.000 0.865 141 W CA -0.310 57.142 57.345 0.178 0.000 1.579 141 W CB -0.562 29.055 29.460 0.262 0.000 1.720 141 W HN 0.574 nan 8.180 nan 0.000 0.301 142 H N -1.527 117.584 119.070 0.069 0.000 2.563 142 H HA -0.048 4.510 4.556 0.002 0.000 0.272 142 H C 1.080 176.426 175.328 0.032 0.000 1.005 142 H CA 0.581 56.633 56.048 0.007 0.000 1.171 142 H CB 0.256 30.006 29.762 -0.020 0.000 1.351 142 H HN 0.400 nan 8.280 nan 0.000 0.602 143 H N 1.492 120.814 119.070 0.420 0.000 2.465 143 H HA 0.297 4.855 4.556 0.002 0.000 0.289 143 H C 1.271 176.734 175.328 0.225 0.000 1.022 143 H CA 0.482 56.669 56.048 0.230 0.000 1.340 143 H CB -0.182 29.764 29.762 0.306 0.000 1.437 143 H HN 0.459 nan 8.280 nan 0.000 0.539 144 A N 3.113 126.187 122.820 0.422 0.000 2.566 144 A HA 0.054 4.375 4.320 0.002 0.000 0.245 144 A C 0.526 178.335 177.584 0.376 0.000 1.056 144 A CA 0.117 52.382 52.037 0.381 0.000 0.757 144 A CB 0.187 19.484 19.000 0.496 0.000 0.979 144 A HN 0.071 nan 8.150 nan 0.000 0.508 145 K N 1.744 122.273 120.400 0.215 0.000 2.148 145 K HA 0.180 4.502 4.320 0.002 0.000 0.239 145 K C 1.476 178.025 176.600 -0.085 0.000 1.018 145 K CA -0.248 56.117 56.287 0.131 0.000 0.923 145 K CB 0.649 33.160 32.500 0.019 0.000 1.117 145 K HN 0.781 nan 8.250 nan 0.000 0.477 146 K N 0.263 120.393 120.400 -0.450 0.000 2.103 146 K HA -0.179 4.142 4.320 0.002 0.000 0.207 146 K C 0.155 176.507 176.600 -0.413 0.000 1.048 146 K CA 2.157 57.850 56.287 -0.989 0.000 0.930 146 K CB -0.035 31.948 32.500 -0.862 0.000 0.716 146 K HN 0.551 nan 8.250 nan 0.000 0.444 147 D N -0.234 119.967 120.400 -0.331 0.000 2.837 147 D HA 0.178 4.820 4.640 0.002 0.000 0.340 147 D C -0.960 175.102 176.300 -0.396 0.000 1.451 147 D CA -0.462 53.358 54.000 -0.299 0.000 0.798 147 D CB 0.232 41.047 40.800 0.025 0.000 1.169 147 D HN 0.454 nan 8.370 nan 0.000 0.449 148 E N -0.087 119.707 120.200 -0.677 0.000 2.422 148 E HA 0.555 4.906 4.350 0.002 0.000 0.289 148 E C -1.439 175.053 176.600 -0.180 0.000 0.985 148 E CA -0.818 55.407 56.400 -0.292 0.000 0.812 148 E CB 1.760 31.417 29.700 -0.072 0.000 1.226 148 E HN 0.109 nan 8.360 nan 0.000 0.419 149 A N 2.168 125.030 122.820 0.070 0.000 2.259 149 A HA 0.805 5.127 4.320 0.002 0.000 0.278 149 A C -0.303 177.317 177.584 0.060 0.000 1.107 149 A CA 0.195 52.308 52.037 0.127 0.000 0.828 149 A CB 1.347 20.443 19.000 0.161 0.000 1.111 149 A HN 0.488 nan 8.150 nan 0.000 0.498 150 S N -1.676 114.041 115.700 0.029 0.000 2.658 150 S HA 0.452 4.924 4.470 0.002 0.000 0.312 150 S C -0.085 174.525 174.600 0.017 0.000 1.006 150 S CA 0.651 58.875 58.200 0.040 0.000 0.855 150 S CB 0.029 63.317 63.200 0.147 0.000 1.053 150 S HN 2.730 nan 8.310 nan 0.000 0.455 151 G N 3.415 112.055 108.800 -0.267 0.000 2.395 151 G HA2 -0.240 3.721 3.960 0.002 0.000 0.292 151 G HA3 -0.240 3.721 3.960 0.002 0.000 0.292 151 G C 0.502 175.296 174.900 -0.178 0.000 0.953 151 G CA 0.760 45.550 45.100 -0.516 0.000 1.207 151 G HN 1.696 nan 8.290 nan 0.000 0.503 152 F N -3.980 115.863 119.950 -0.179 0.000 2.825 152 F HA -0.310 4.218 4.527 0.002 0.000 0.358 152 F C 1.530 177.149 175.800 -0.301 0.000 0.639 152 F CA 0.631 58.468 58.000 -0.272 0.000 1.153 152 F CB -1.945 37.000 39.000 -0.092 0.000 1.610 152 F HN 0.567 nan 8.300 nan 0.000 0.305 153 C N 1.019 120.366 119.300 0.079 0.000 2.203 153 C HA 0.377 4.838 4.460 0.002 0.000 0.325 153 C C 1.451 176.503 174.990 0.102 0.000 1.156 153 C CA -0.590 58.576 59.018 0.246 0.000 1.597 153 C CB -1.223 26.849 27.740 0.553 0.000 2.148 153 C HN 0.333 nan 8.230 nan 0.000 0.472 154 Y N 1.049 121.485 120.300 0.227 0.000 2.365 154 Y HA 0.195 4.746 4.550 0.002 0.000 0.293 154 Y C 1.131 177.188 175.900 0.262 0.000 1.119 154 Y CA 0.563 58.808 58.100 0.241 0.000 1.203 154 Y CB 0.147 38.702 38.460 0.159 0.000 1.026 154 Y HN 0.442 nan 8.280 nan 0.000 0.549 155 L N 0.461 121.937 121.223 0.422 0.000 2.371 155 L HA 0.386 4.727 4.340 0.002 0.000 0.262 155 L C -1.124 176.072 176.870 0.543 0.000 1.006 155 L CA -0.621 54.431 54.840 0.353 0.000 0.818 155 L CB 1.909 44.123 42.059 0.258 0.000 1.354 155 L HN 0.041 nan 8.230 nan 0.000 0.415 156 N N 2.340 121.478 118.700 0.729 0.000 2.816 156 N HA 0.077 4.819 4.740 0.002 0.000 0.236 156 N C 0.629 176.337 175.510 0.331 0.000 1.076 156 N CA -0.275 53.072 53.050 0.495 0.000 0.902 156 N CB 0.675 39.403 38.487 0.400 0.000 1.149 156 N HN 0.590 nan 8.380 nan 0.000 0.506 157 D N 1.923 122.515 120.400 0.319 0.000 2.144 157 D HA -0.182 4.459 4.640 0.002 0.000 0.199 157 D C 1.430 177.800 176.300 0.116 0.000 0.984 157 D CA 0.736 54.863 54.000 0.212 0.000 0.834 157 D CB -0.229 40.703 40.800 0.219 0.000 0.955 157 D HN 0.365 nan 8.370 nan 0.000 0.465 158 A N 1.342 124.221 122.820 0.098 0.000 1.884 158 A HA -0.177 4.145 4.320 0.002 0.000 0.219 158 A C 2.717 180.289 177.584 -0.020 0.000 1.197 158 A CA 2.361 54.427 52.037 0.048 0.000 0.637 158 A CB -1.075 17.954 19.000 0.048 0.000 0.827 158 A HN 0.215 nan 8.150 nan 0.000 0.450 159 V N 0.027 119.883 119.914 -0.097 0.000 2.295 159 V HA -0.267 3.855 4.120 0.002 0.000 0.246 159 V C 2.577 178.644 176.094 -0.045 0.000 1.049 159 V CA 1.933 64.139 62.300 -0.157 0.000 1.024 159 V CB -0.816 30.540 31.823 -0.778 0.000 0.648 159 V HN 0.576 nan 8.190 nan 0.000 0.447 160 L N 0.402 121.618 121.223 -0.010 0.000 2.013 160 L HA -0.189 4.152 4.340 0.002 0.000 0.212 160 L C 2.615 179.530 176.870 0.075 0.000 1.073 160 L CA 2.054 56.939 54.840 0.075 0.000 0.753 160 L CB -1.185 40.952 42.059 0.131 0.000 0.890 160 L HN 0.503 nan 8.230 nan 0.000 0.432 161 G N -0.306 108.531 108.800 0.062 0.000 2.422 161 G HA2 -0.177 3.785 3.960 0.002 0.000 0.218 161 G HA3 -0.177 3.785 3.960 0.002 0.000 0.218 161 G C 1.571 176.508 174.900 0.060 0.000 1.140 161 G CA 0.479 45.611 45.100 0.054 0.000 0.775 161 G HN 0.295 nan 8.290 nan 0.000 0.545 162 I N 0.282 120.886 120.570 0.057 0.000 2.252 162 I HA -0.084 4.088 4.170 0.002 0.000 0.245 162 I C 2.618 178.781 176.117 0.077 0.000 1.102 162 I CA 0.599 61.913 61.300 0.023 0.000 1.385 162 I CB -0.176 37.761 38.000 -0.104 0.000 1.064 162 I HN 0.110 nan 8.210 nan 0.000 0.414 163 L N 0.203 121.517 121.223 0.152 0.000 2.131 163 L HA -0.217 4.125 4.340 0.002 0.000 0.210 163 L C 2.710 179.650 176.870 0.117 0.000 1.092 163 L CA 1.005 55.944 54.840 0.165 0.000 0.759 163 L CB -0.526 41.629 42.059 0.160 0.000 0.903 163 L HN 0.207 nan 8.230 nan 0.000 0.435 164 R N 0.485 121.045 120.500 0.100 0.000 2.066 164 R HA -0.122 4.219 4.340 0.002 0.000 0.232 164 R C 2.036 178.401 176.300 0.109 0.000 1.131 164 R CA 1.430 57.582 56.100 0.087 0.000 0.955 164 R CB -0.635 29.709 30.300 0.073 0.000 0.851 164 R HN 0.069 nan 8.270 nan 0.000 0.432 165 L N 0.985 122.295 121.223 0.146 0.000 2.187 165 L HA -0.086 4.255 4.340 0.002 0.000 0.213 165 L C 2.114 179.142 176.870 0.262 0.000 1.100 165 L CA 1.629 56.631 54.840 0.270 0.000 0.765 165 L CB -0.557 41.641 42.059 0.231 0.000 0.904 165 L HN 0.177 nan 8.230 nan 0.000 0.437 166 R N -1.036 119.555 120.500 0.152 0.000 2.237 166 R HA -0.077 4.265 4.340 0.002 0.000 0.219 166 R C 2.197 178.529 176.300 0.055 0.000 1.080 166 R CA 0.439 56.608 56.100 0.114 0.000 0.995 166 R CB -0.191 30.170 30.300 0.103 0.000 0.875 166 R HN 0.377 nan 8.270 nan 0.000 0.462 167 R N 0.231 120.752 120.500 0.035 0.000 2.152 167 R HA -0.128 4.213 4.340 0.002 0.000 0.232 167 R C 2.018 178.257 176.300 -0.103 0.000 1.117 167 R CA 1.288 57.377 56.100 -0.018 0.000 0.981 167 R CB 0.077 30.370 30.300 -0.011 0.000 0.870 167 R HN 0.071 nan 8.270 nan 0.000 0.451 168 K N -1.044 119.231 120.400 -0.209 0.000 2.474 168 K HA 0.116 4.438 4.320 0.002 0.000 0.202 168 K C -0.616 175.607 176.600 -0.629 0.000 1.248 168 K CA -0.021 55.971 56.287 -0.491 0.000 0.946 168 K CB 0.639 32.674 32.500 -0.775 0.000 1.102 168 K HN -0.141 nan 8.250 nan 0.000 0.541 169 F N 1.323 121.271 119.950 -0.003 0.000 2.436 169 F HA 0.286 4.814 4.527 0.002 0.000 0.340 169 F C 1.119 176.908 175.800 -0.018 0.000 1.113 169 F CA -0.954 57.038 58.000 -0.013 0.000 1.022 169 F CB 1.855 40.852 39.000 -0.004 0.000 1.128 169 F HN -0.068 nan 8.300 nan 0.000 0.466 170 E N 1.611 121.879 120.200 0.114 0.000 2.158 170 E HA 0.039 4.390 4.350 0.002 0.000 0.191 170 E C 0.079 176.695 176.600 0.027 0.000 0.982 170 E CA 1.106 57.530 56.400 0.040 0.000 0.823 170 E CB 0.322 30.016 29.700 -0.011 0.000 0.766 170 E HN 0.474 nan 8.360 nan 0.000 0.468 171 R N 0.321 120.823 120.500 0.003 0.000 2.561 171 R HA 0.394 4.735 4.340 0.002 0.000 0.297 171 R C -0.934 175.424 176.300 0.097 0.000 0.969 171 R CA -0.743 55.329 56.100 -0.047 0.000 0.879 171 R CB 1.575 31.578 30.300 -0.494 0.000 1.178 171 R HN 0.057 nan 8.270 nan 0.000 0.445 172 I N 4.199 124.918 120.570 0.248 0.000 2.465 172 I HA 0.311 4.482 4.170 0.002 0.000 0.291 172 I C -0.616 175.673 176.117 0.285 0.000 1.014 172 I CA -1.049 60.364 61.300 0.188 0.000 1.093 172 I CB 1.606 39.624 38.000 0.030 0.000 1.267 172 I HN 0.414 nan 8.210 nan 0.000 0.431 173 L N 7.698 129.065 121.223 0.240 0.000 2.287 173 L HA 0.422 4.763 4.340 0.002 0.000 0.287 173 L C -1.275 175.681 176.870 0.143 0.000 1.022 173 L CA -0.371 54.566 54.840 0.163 0.000 0.814 173 L CB 1.128 43.326 42.059 0.232 0.000 1.217 173 L HN 0.486 nan 8.230 nan 0.000 0.420 174 Y N 5.574 125.856 120.300 -0.031 0.000 2.417 174 Y HA 0.632 5.183 4.550 0.002 0.000 0.336 174 Y C -1.067 174.856 175.900 0.039 0.000 0.961 174 Y CA -0.773 57.321 58.100 -0.010 0.000 1.215 174 Y CB 1.144 39.575 38.460 -0.049 0.000 1.120 174 Y HN 0.400 nan 8.280 nan 0.000 0.499 175 V N 6.356 126.063 119.914 -0.345 0.000 2.370 175 V HA 0.189 4.310 4.120 0.002 0.000 0.279 175 V C -0.488 175.312 176.094 -0.490 0.000 1.029 175 V CA -0.655 61.494 62.300 -0.252 0.000 0.870 175 V CB 1.279 33.074 31.823 -0.047 0.000 0.984 175 V HN 0.709 nan 8.190 nan 0.000 0.451 176 D N 4.988 125.192 120.400 -0.327 0.000 2.460 176 D HA 0.322 4.964 4.640 0.002 0.000 0.232 176 D C 0.399 176.762 176.300 0.104 0.000 1.079 176 D CA -0.302 53.590 54.000 -0.180 0.000 0.864 176 D CB 1.580 42.406 40.800 0.043 0.000 1.048 176 D HN 0.470 nan 8.370 nan 0.000 0.523 177 L N 2.384 123.679 121.223 0.119 0.000 2.653 177 L HA 0.147 4.488 4.340 0.002 0.000 0.231 177 L C 1.243 178.285 176.870 0.286 0.000 1.153 177 L CA -0.239 54.760 54.840 0.264 0.000 0.933 177 L CB -0.050 42.166 42.059 0.261 0.000 1.175 177 L HN 0.334 nan 8.230 nan 0.000 0.473 178 D N 0.718 121.270 120.400 0.254 0.000 2.362 178 D HA -0.079 4.563 4.640 0.002 0.000 0.238 178 D C 1.012 177.504 176.300 0.319 0.000 1.212 178 D CA -0.051 54.112 54.000 0.273 0.000 0.902 178 D CB 1.725 42.720 40.800 0.325 0.000 1.180 178 D HN -0.014 nan 8.370 nan 0.000 0.445 179 L N 2.798 124.148 121.223 0.212 0.000 2.141 179 L HA -0.072 4.269 4.340 0.002 0.000 0.209 179 L C 0.404 177.333 176.870 0.098 0.000 1.094 179 L CA 1.575 56.380 54.840 -0.059 0.000 0.763 179 L CB -0.369 41.535 42.059 -0.258 0.000 0.908 179 L HN 0.388 nan 8.230 nan 0.000 0.437 180 H N -1.227 118.131 119.070 0.480 0.000 2.482 180 H HA 0.243 4.800 4.556 0.002 0.000 0.344 180 H C -0.226 175.303 175.328 0.336 0.000 1.151 180 H CA -0.466 55.899 56.048 0.529 0.000 1.300 180 H CB 0.381 30.515 29.762 0.619 0.000 1.494 180 H HN 0.117 nan 8.280 nan 0.000 0.542 181 H N 1.319 120.440 119.070 0.085 0.000 2.928 181 H HA 0.020 4.577 4.556 0.002 0.000 0.338 181 H C 0.485 175.682 175.328 -0.218 0.000 1.047 181 H CA -0.017 55.738 56.048 -0.488 0.000 1.435 181 H CB 0.603 29.954 29.762 -0.684 0.000 1.428 181 H HN 0.952 nan 8.280 nan 0.000 0.590 182 G N 4.972 113.330 108.800 -0.736 0.000 3.401 182 G HA2 -0.105 3.856 3.960 0.002 0.000 0.251 182 G HA3 -0.105 3.856 3.960 0.002 0.000 0.251 182 G C 1.099 175.626 174.900 -0.621 0.000 0.960 182 G CA 0.051 44.797 45.100 -0.590 0.000 1.900 182 G HN 0.846 nan 8.290 nan 0.000 0.645 183 D N 1.129 121.156 120.400 -0.623 0.000 2.133 183 D HA -0.202 4.439 4.640 0.002 0.000 0.192 183 D C 2.235 178.512 176.300 -0.039 0.000 1.001 183 D CA 1.573 55.459 54.000 -0.189 0.000 0.844 183 D CB -0.871 39.970 40.800 0.068 0.000 0.944 183 D HN 0.267 nan 8.370 nan 0.000 0.447 184 G N 0.637 109.447 108.800 0.017 0.000 2.446 184 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 184 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 184 G C 2.007 176.903 174.900 -0.005 0.000 1.168 184 G CA 1.657 46.803 45.100 0.077 0.000 0.771 184 G HN 0.344 nan 8.290 nan 0.000 0.551 185 V N 0.584 120.449 119.914 -0.080 0.000 2.427 185 V HA -0.128 3.994 4.120 0.002 0.000 0.248 185 V C 2.538 178.606 176.094 -0.044 0.000 1.051 185 V CA 2.081 64.273 62.300 -0.179 0.000 1.048 185 V CB -0.317 31.216 31.823 -0.482 0.000 0.666 185 V HN 0.545 nan 8.190 nan 0.000 0.456 186 E N 0.236 120.422 120.200 -0.023 0.000 2.051 186 E HA -0.271 4.080 4.350 0.002 0.000 0.192 186 E C 1.876 178.529 176.600 0.088 0.000 0.991 186 E CA 1.618 58.060 56.400 0.071 0.000 0.799 186 E CB -0.086 29.661 29.700 0.077 0.000 0.748 186 E HN 0.584 nan 8.360 nan 0.000 0.449 187 D N 0.173 120.609 120.400 0.060 0.000 2.178 187 D HA -0.140 4.502 4.640 0.002 0.000 0.201 187 D C 1.795 178.119 176.300 0.040 0.000 0.980 187 D CA 1.121 55.167 54.000 0.076 0.000 0.842 187 D CB -0.226 40.627 40.800 0.088 0.000 0.948 187 D HN 0.278 nan 8.370 nan 0.000 0.472 188 A N 0.114 122.878 122.820 -0.095 0.000 1.940 188 A HA -0.144 4.177 4.320 0.002 0.000 0.219 188 A C 1.361 178.604 177.584 -0.568 0.000 1.176 188 A CA 1.083 52.885 52.037 -0.392 0.000 0.631 188 A CB -0.552 17.878 19.000 -0.949 0.000 0.814 188 A HN 0.238 nan 8.150 nan 0.000 0.446 189 F N -0.510 119.452 119.950 0.021 0.000 2.764 189 F HA 0.138 4.666 4.527 0.002 0.000 0.310 189 F C 2.011 177.847 175.800 0.060 0.000 1.124 189 F CA 0.282 58.308 58.000 0.043 0.000 1.252 189 F CB 0.078 39.078 39.000 -0.000 0.000 1.010 189 F HN 0.213 nan 8.300 nan 0.000 0.518 190 S N -0.261 115.546 115.700 0.178 0.000 2.382 190 S HA -0.217 4.254 4.470 0.002 0.000 0.228 190 S C 1.537 176.101 174.600 -0.061 0.000 1.027 190 S CA 1.231 59.457 58.200 0.043 0.000 0.991 190 S CB -0.802 62.374 63.200 -0.040 0.000 0.823 190 S HN 0.333 nan 8.310 nan 0.000 0.469 191 F N 1.906 121.889 119.950 0.055 0.000 2.811 191 F HA 0.355 4.883 4.527 0.002 0.000 0.301 191 F C 1.431 177.246 175.800 0.025 0.000 1.151 191 F CA 0.262 58.281 58.000 0.031 0.000 1.412 191 F CB 0.012 39.021 39.000 0.016 0.000 1.113 191 F HN 0.216 nan 8.300 nan 0.000 0.579 192 T N -1.532 113.129 114.554 0.179 0.000 2.942 192 T HA 0.368 4.719 4.350 0.002 0.000 0.289 192 T C 0.882 175.558 174.700 -0.040 0.000 1.044 192 T CA -0.182 61.977 62.100 0.098 0.000 1.023 192 T CB 1.399 70.375 68.868 0.180 0.000 1.123 192 T HN 0.020 nan 8.240 nan 0.000 0.512 193 S N 1.185 116.770 115.700 -0.192 0.000 2.603 193 S HA 0.260 4.731 4.470 0.002 0.000 0.232 193 S C 1.146 175.713 174.600 -0.055 0.000 1.016 193 S CA -0.551 57.309 58.200 -0.568 0.000 0.976 193 S CB 0.129 62.709 63.200 -1.034 0.000 0.921 193 S HN 0.546 nan 8.310 nan 0.000 0.516 194 K N 1.542 121.976 120.400 0.056 0.000 2.459 194 K HA 0.309 4.631 4.320 0.002 0.000 0.193 194 K C -0.107 176.635 176.600 0.238 0.000 1.030 194 K CA 0.261 56.631 56.287 0.138 0.000 1.026 194 K CB 0.208 32.759 32.500 0.085 0.000 0.809 194 K HN 0.363 nan 8.250 nan 0.000 0.504 195 V N 1.572 121.602 119.914 0.193 0.000 2.668 195 V HA 0.348 4.469 4.120 0.002 0.000 0.304 195 V C -0.832 175.236 176.094 -0.044 0.000 1.071 195 V CA -0.775 61.534 62.300 0.016 0.000 0.894 195 V CB 2.171 33.707 31.823 -0.479 0.000 1.008 195 V HN 0.075 nan 8.190 nan 0.000 0.425 196 M N 4.800 124.221 119.600 -0.299 0.000 2.294 196 M HA 0.660 5.142 4.480 0.002 0.000 0.335 196 M C -0.198 175.998 176.300 -0.173 0.000 1.079 196 M CA -0.193 54.861 55.300 -0.410 0.000 0.982 196 M CB 1.924 33.835 32.600 -1.149 0.000 1.651 196 M HN 0.839 nan 8.290 nan 0.000 0.437 197 T N 2.269 116.816 114.554 -0.012 0.000 2.771 197 T HA 0.691 5.042 4.350 0.002 0.000 0.281 197 T C -0.758 174.022 174.700 0.134 0.000 0.982 197 T CA -0.743 61.453 62.100 0.159 0.000 0.978 197 T CB 1.140 70.136 68.868 0.214 0.000 0.930 197 T HN 0.442 nan 8.240 nan 0.000 0.447 198 V N 3.015 123.017 119.914 0.147 0.000 2.444 198 V HA 0.728 4.849 4.120 0.002 0.000 0.294 198 V C -0.060 176.123 176.094 0.150 0.000 1.022 198 V CA -0.759 61.610 62.300 0.115 0.000 0.850 198 V CB 1.504 33.370 31.823 0.071 0.000 0.992 198 V HN 1.077 nan 8.190 nan 0.000 0.426 199 S N 6.043 121.883 115.700 0.234 0.000 2.594 199 S HA 0.747 5.219 4.470 0.002 0.000 0.296 199 S C -1.084 173.756 174.600 0.399 0.000 1.124 199 S CA -0.599 57.811 58.200 0.349 0.000 1.011 199 S CB 0.884 64.340 63.200 0.426 0.000 1.016 199 S HN 0.580 nan 8.310 nan 0.000 0.485 200 L N 7.080 128.502 121.223 0.331 0.000 2.307 200 L HA 0.708 5.049 4.340 0.002 0.000 0.284 200 L C -0.073 177.011 176.870 0.357 0.000 1.023 200 L CA -0.714 54.221 54.840 0.159 0.000 0.810 200 L CB 1.209 43.301 42.059 0.055 0.000 1.231 200 L HN 0.841 nan 8.230 nan 0.000 0.423 201 H N 1.177 120.459 119.070 0.354 0.000 2.950 201 H HA 0.232 4.789 4.556 0.002 0.000 0.307 201 H C -1.625 173.938 175.328 0.392 0.000 1.403 201 H CA -1.113 55.163 56.048 0.379 0.000 1.145 201 H CB 1.874 31.855 29.762 0.367 0.000 1.844 201 H HN 0.438 nan 8.280 nan 0.000 0.515 202 K N 0.936 121.504 120.400 0.281 0.000 2.350 202 K HA 0.313 4.634 4.320 0.002 0.000 0.279 202 K C -1.489 175.304 176.600 0.322 0.000 1.027 202 K CA -0.301 56.046 56.287 0.100 0.000 0.969 202 K CB 0.437 32.568 32.500 -0.615 0.000 0.954 202 K HN 0.404 nan 8.250 nan 0.000 0.474 203 F N 3.547 123.558 119.950 0.103 0.000 2.612 203 F HA 0.373 4.901 4.527 0.003 0.000 0.332 203 F C -1.208 174.641 175.800 0.082 0.000 1.167 203 F CA -0.202 57.905 58.000 0.177 0.000 0.970 203 F CB 1.639 40.727 39.000 0.147 0.000 1.234 203 F HN 0.515 nan 8.300 nan 0.000 0.453 204 S N 5.879 121.341 115.700 -0.397 0.000 2.547 204 S HA 0.599 5.071 4.470 0.002 0.000 0.270 204 S C -3.083 171.366 174.600 -0.252 0.000 1.150 204 S CA -1.321 56.698 58.200 -0.302 0.000 0.850 204 S CB 1.735 64.851 63.200 -0.140 0.000 1.118 204 S HN 0.346 nan 8.310 nan 0.000 0.461 205 P HA 0.192 nan 4.420 nan 0.000 0.255 205 P C 0.782 178.072 177.300 -0.017 0.000 1.161 205 P CA 1.941 64.975 63.100 -0.111 0.000 0.768 205 P CB -0.094 31.570 31.700 -0.062 0.000 0.746 206 G N 2.547 111.340 108.800 -0.012 0.000 2.148 206 G HA2 -0.300 3.662 3.960 0.002 0.000 0.254 206 G HA3 -0.300 3.662 3.960 0.002 0.000 0.254 206 G C -0.038 174.933 174.900 0.117 0.000 0.981 206 G CA -0.451 44.675 45.100 0.043 0.000 0.670 206 G HN 0.534 nan 8.290 nan 0.000 0.528 207 F N 0.806 120.748 119.950 -0.014 0.000 2.404 207 F HA 0.676 5.204 4.527 0.002 0.000 0.345 207 F C 0.639 176.525 175.800 0.144 0.000 1.110 207 F CA -1.577 56.471 58.000 0.079 0.000 1.130 207 F CB 0.421 39.447 39.000 0.042 0.000 1.129 207 F HN 0.104 nan 8.300 nan 0.000 0.500 208 F N 8.765 128.384 119.950 -0.552 0.000 2.563 208 F HA 0.197 4.726 4.527 0.003 0.000 0.363 208 F C -1.418 174.344 175.800 -0.064 0.000 1.123 208 F CA -1.362 56.448 58.000 -0.316 0.000 1.307 208 F CB 0.787 39.546 39.000 -0.402 0.000 1.115 208 F HN 0.385 nan 8.300 nan 0.000 0.592 209 P HA 0.187 nan 4.420 nan 0.000 0.261 209 P C 0.679 177.680 177.300 -0.498 0.000 1.268 209 P CA 1.180 63.413 63.100 -1.444 0.000 0.833 209 P CB 0.638 31.502 31.700 -1.394 0.000 1.231 210 G N -0.098 108.605 108.800 -0.162 0.000 2.234 210 G HA2 -0.214 3.747 3.960 0.002 0.000 0.235 210 G HA3 -0.214 3.747 3.960 0.002 0.000 0.235 210 G C 0.436 175.406 174.900 0.118 0.000 0.997 210 G CA 0.395 45.478 45.100 -0.028 0.000 0.623 210 G HN 0.602 nan 8.290 nan 0.000 0.514 211 T N -2.307 112.288 114.554 0.068 0.000 2.884 211 T HA 0.673 5.024 4.350 0.002 0.000 0.277 211 T C 1.310 175.884 174.700 -0.210 0.000 0.976 211 T CA 0.561 62.671 62.100 0.017 0.000 0.956 211 T CB 1.769 70.617 68.868 -0.034 0.000 1.113 211 T HN 2.136 nan 8.240 nan 0.000 0.554 212 G N 0.242 108.700 108.800 -0.570 0.000 2.173 212 G HA2 -0.112 3.850 3.960 0.002 0.000 0.174 212 G HA3 -0.112 3.850 3.960 0.002 0.000 0.174 212 G C -0.347 174.241 174.900 -0.518 0.000 1.025 212 G CA -0.128 44.514 45.100 -0.763 0.000 0.706 212 G HN 0.969 nan 8.290 nan 0.000 0.499 213 D N -0.491 119.451 120.400 -0.762 0.000 2.344 213 D HA 0.328 4.969 4.640 0.002 0.000 0.244 213 D C 1.692 177.731 176.300 -0.434 0.000 1.134 213 D CA 0.201 53.597 54.000 -1.006 0.000 0.930 213 D CB 1.691 42.035 40.800 -0.761 0.000 1.175 213 D HN 0.232 nan 8.370 nan 0.000 0.437 214 V N 2.416 122.118 119.914 -0.353 0.000 2.546 214 V HA -0.244 3.877 4.120 0.002 0.000 0.254 214 V C 1.773 177.869 176.094 0.003 0.000 1.076 214 V CA 2.758 64.971 62.300 -0.145 0.000 1.087 214 V CB -0.377 31.339 31.823 -0.180 0.000 0.674 214 V HN 0.619 nan 8.190 nan 0.000 0.470 215 S N -0.724 114.919 115.700 -0.095 0.000 2.603 215 S HA 0.007 4.478 4.470 0.002 0.000 0.220 215 S C 0.767 175.376 174.600 0.015 0.000 0.967 215 S CA 0.306 58.527 58.200 0.034 0.000 0.920 215 S CB -0.280 62.886 63.200 -0.055 0.000 0.773 215 S HN 0.722 nan 8.310 nan 0.000 0.529 216 D N 2.519 122.897 120.400 -0.037 0.000 2.422 216 D HA 0.192 4.834 4.640 0.002 0.000 0.227 216 D C 0.873 177.169 176.300 -0.008 0.000 1.190 216 D CA -0.325 53.648 54.000 -0.045 0.000 0.905 216 D CB 1.092 41.841 40.800 -0.085 0.000 1.034 216 D HN 0.160 nan 8.370 nan 0.000 0.507 217 V N 1.471 121.358 119.914 -0.045 0.000 3.556 217 V HA 0.617 4.738 4.120 0.002 0.000 0.287 217 V C 0.860 176.891 176.094 -0.106 0.000 1.422 217 V CA 0.598 62.859 62.300 -0.065 0.000 1.038 217 V CB -0.256 31.487 31.823 -0.133 0.000 0.850 217 V HN 0.694 nan 8.190 nan 0.000 0.437 218 G N 0.266 108.987 108.800 -0.132 0.000 2.408 218 G HA2 0.155 4.116 3.960 0.002 0.000 0.682 218 G HA3 0.155 4.116 3.960 0.002 0.000 0.682 218 G C -1.443 173.284 174.900 -0.288 0.000 1.303 218 G CA -0.419 44.582 45.100 -0.166 0.000 0.966 218 G HN 0.574 nan 8.290 nan 0.000 0.560 219 L N 0.126 121.089 121.223 -0.433 0.000 2.376 219 L HA 0.775 5.116 4.340 0.002 0.000 0.258 219 L C 1.327 177.935 176.870 -0.436 0.000 1.013 219 L CA -0.128 54.375 54.840 -0.561 0.000 0.822 219 L CB 1.548 42.990 42.059 -1.029 0.000 1.388 219 L HN 2.478 nan 8.230 nan 0.000 0.413 220 G N 1.639 110.330 108.800 -0.181 0.000 2.596 220 G HA2 -0.325 3.636 3.960 0.002 0.000 0.295 220 G HA3 -0.325 3.636 3.960 0.002 0.000 0.295 220 G C 0.670 175.573 174.900 0.005 0.000 1.240 220 G CA 0.530 45.646 45.100 0.026 0.000 0.985 220 G HN 0.871 nan 8.290 nan 0.000 0.555 221 K N 1.755 122.184 120.400 0.049 0.000 2.515 221 K HA 0.066 4.387 4.320 0.002 0.000 0.196 221 K C 2.000 178.561 176.600 -0.066 0.000 1.038 221 K CA 1.760 58.052 56.287 0.008 0.000 0.967 221 K CB -0.462 32.042 32.500 0.006 0.000 0.780 221 K HN 1.027 nan 8.250 nan 0.000 0.483 222 G N 1.397 110.168 108.800 -0.049 0.000 3.042 222 G HA2 -0.056 3.906 3.960 0.002 0.000 0.212 222 G HA3 -0.056 3.906 3.960 0.002 0.000 0.212 222 G C 0.415 175.363 174.900 0.081 0.000 1.166 222 G CA -0.556 44.521 45.100 -0.038 0.000 0.767 222 G HN 0.262 nan 8.290 nan 0.000 0.546 223 R N -0.290 120.217 120.500 0.012 0.000 2.522 223 R HA 0.175 4.516 4.340 0.002 0.000 0.284 223 R C 0.093 176.426 176.300 0.055 0.000 1.032 223 R CA 0.085 56.097 56.100 -0.147 0.000 1.049 223 R CB -0.182 29.940 30.300 -0.296 0.000 0.956 223 R HN 0.354 nan 8.270 nan 0.000 0.422 224 Y N 1.167 121.489 120.300 0.036 0.000 4.936 224 Y HA -0.311 4.240 4.550 0.002 0.000 0.260 224 Y C -0.207 175.556 175.900 -0.228 0.000 0.928 224 Y CA 0.971 59.008 58.100 -0.106 0.000 1.869 224 Y CB -2.269 36.097 38.460 -0.157 0.000 1.344 224 Y HN 0.709 nan 8.280 nan 0.000 0.521 225 Y N -0.465 119.860 120.300 0.042 0.000 2.532 225 Y HA 0.524 5.076 4.550 0.002 0.000 0.283 225 Y C 0.519 176.387 175.900 -0.054 0.000 1.181 225 Y CA 0.248 58.335 58.100 -0.022 0.000 1.256 225 Y CB 0.785 39.246 38.460 0.001 0.000 1.112 225 Y HN -0.045 nan 8.280 nan 0.000 0.521 226 S N 0.462 116.195 115.700 0.055 0.000 2.779 226 S HA 0.429 4.900 4.470 0.002 0.000 0.293 226 S C -1.126 173.505 174.600 0.052 0.000 1.150 226 S CA -0.692 57.545 58.200 0.062 0.000 1.057 226 S CB 1.608 64.852 63.200 0.073 0.000 1.021 226 S HN -0.020 nan 8.310 nan 0.000 0.485 227 V N 4.734 124.682 119.914 0.058 0.000 2.417 227 V HA 0.624 4.745 4.120 0.002 0.000 0.291 227 V C -1.123 175.044 176.094 0.121 0.000 1.024 227 V CA -0.475 61.864 62.300 0.064 0.000 0.861 227 V CB 1.394 33.231 31.823 0.022 0.000 0.985 227 V HN 0.824 nan 8.190 nan 0.000 0.436 228 N N 4.686 123.457 118.700 0.118 0.000 2.354 228 N HA 0.481 5.222 4.740 0.002 0.000 0.287 228 N C -1.214 174.304 175.510 0.012 0.000 1.016 228 N CA -0.311 52.834 53.050 0.158 0.000 0.871 228 N CB 2.264 40.849 38.487 0.163 0.000 1.299 228 N HN 0.536 nan 8.380 nan 0.000 0.482 229 V N 4.060 123.927 119.914 -0.078 0.000 2.257 229 V HA 0.285 4.406 4.120 0.002 0.000 0.269 229 V C -2.053 173.854 176.094 -0.312 0.000 1.040 229 V CA -1.580 60.621 62.300 -0.166 0.000 0.813 229 V CB 1.021 32.764 31.823 -0.133 0.000 1.065 229 V HN 0.481 nan 8.190 nan 0.000 0.457 230 P HA 0.377 nan 4.420 nan 0.000 0.276 230 P C -0.652 176.625 177.300 -0.039 0.000 1.243 230 P CA 0.193 63.205 63.100 -0.146 0.000 0.768 230 P CB 1.397 33.024 31.700 -0.122 0.000 0.856 231 I N 2.490 123.092 120.570 0.054 0.000 2.730 231 I HA 0.290 4.462 4.170 0.002 0.000 0.298 231 I C 0.456 176.653 176.117 0.134 0.000 1.089 231 I CA -1.105 60.220 61.300 0.042 0.000 1.041 231 I CB 2.393 40.369 38.000 -0.040 0.000 1.235 231 I HN 0.192 nan 8.210 nan 0.000 0.423 232 Q N 2.264 122.089 119.800 0.042 0.000 2.169 232 Q HA 0.342 4.683 4.340 0.002 0.000 0.234 232 Q C -1.027 175.022 176.000 0.081 0.000 0.980 232 Q CA -0.763 55.077 55.803 0.062 0.000 0.941 232 Q CB 0.850 29.598 28.738 0.016 0.000 1.199 232 Q HN 0.397 nan 8.270 nan 0.000 0.496 233 D N -0.293 120.158 120.400 0.086 0.000 2.400 233 D HA 0.269 4.910 4.640 0.002 0.000 0.238 233 D C 0.912 177.239 176.300 0.044 0.000 1.157 233 D CA 1.423 55.495 54.000 0.120 0.000 0.889 233 D CB 0.313 41.152 40.800 0.066 0.000 1.199 233 D HN 0.728 nan 8.370 nan 0.000 0.436 234 G N 0.676 109.516 108.800 0.068 0.000 2.143 234 G HA2 -0.293 3.669 3.960 0.002 0.000 0.249 234 G HA3 -0.293 3.669 3.960 0.002 0.000 0.249 234 G C 0.426 175.290 174.900 -0.060 0.000 0.981 234 G CA 0.099 45.204 45.100 0.008 0.000 0.665 234 G HN 0.509 nan 8.290 nan 0.000 0.528 235 I N 0.921 121.388 120.570 -0.171 0.000 2.754 235 I HA 0.456 4.627 4.170 0.002 0.000 0.285 235 I C 0.559 176.605 176.117 -0.117 0.000 1.166 235 I CA 0.176 61.349 61.300 -0.212 0.000 1.417 235 I CB 0.610 38.345 38.000 -0.441 0.000 1.382 235 I HN 0.365 nan 8.210 nan 0.000 0.588 236 Q N 4.469 124.233 119.800 -0.061 0.000 2.416 236 Q HA 0.266 4.607 4.340 0.002 0.000 0.279 236 Q C 0.242 176.243 176.000 0.001 0.000 1.101 236 Q CA -0.885 54.896 55.803 -0.037 0.000 0.830 236 Q CB 1.254 29.972 28.738 -0.033 0.000 1.402 236 Q HN 0.588 nan 8.270 nan 0.000 0.445 237 D N 1.300 121.687 120.400 -0.022 0.000 2.248 237 D HA -0.305 4.336 4.640 0.002 0.000 0.189 237 D C 1.398 177.748 176.300 0.082 0.000 1.011 237 D CA 1.958 55.960 54.000 0.004 0.000 0.868 237 D CB 0.085 40.856 40.800 -0.048 0.000 0.931 237 D HN 0.673 nan 8.370 nan 0.000 0.449 238 E N 0.962 121.189 120.200 0.045 0.000 2.005 238 E HA -0.226 4.126 4.350 0.002 0.000 0.198 238 E C 2.007 178.660 176.600 0.088 0.000 1.010 238 E CA 1.252 57.691 56.400 0.064 0.000 0.825 238 E CB 0.042 29.755 29.700 0.021 0.000 0.769 238 E HN 0.161 nan 8.360 nan 0.000 0.456 239 K N -0.497 119.926 120.400 0.037 0.000 2.044 239 K HA -0.227 4.094 4.320 0.002 0.000 0.210 239 K C 2.242 178.848 176.600 0.010 0.000 1.049 239 K CA 1.756 58.042 56.287 -0.001 0.000 0.927 239 K CB -0.471 32.003 32.500 -0.043 0.000 0.713 239 K HN 0.284 nan 8.250 nan 0.000 0.443 240 Y N 0.139 120.400 120.300 -0.065 0.000 2.114 240 Y HA -0.370 4.181 4.550 0.002 0.000 0.282 240 Y C 2.369 178.269 175.900 -0.001 0.000 1.165 240 Y CA 1.901 59.965 58.100 -0.060 0.000 1.148 240 Y CB -0.333 38.096 38.460 -0.052 0.000 0.972 240 Y HN 0.126 nan 8.280 nan 0.000 0.504 241 Y N 1.096 121.487 120.300 0.151 0.000 2.181 241 Y HA -0.290 4.261 4.550 0.002 0.000 0.288 241 Y C 2.410 178.264 175.900 -0.076 0.000 1.146 241 Y CA 2.079 60.210 58.100 0.051 0.000 1.164 241 Y CB -0.740 37.734 38.460 0.024 0.000 0.982 241 Y HN 0.268 nan 8.280 nan 0.000 0.515 242 Q N 0.002 119.742 119.800 -0.100 0.000 2.014 242 Q HA -0.247 4.094 4.340 0.002 0.000 0.207 242 Q C 2.339 178.173 176.000 -0.277 0.000 0.993 242 Q CA 2.588 58.265 55.803 -0.210 0.000 0.850 242 Q CB -0.407 28.276 28.738 -0.092 0.000 0.916 242 Q HN 0.548 nan 8.270 nan 0.000 0.417 243 I N -0.025 120.404 120.570 -0.234 0.000 2.127 243 I HA -0.375 3.796 4.170 0.002 0.000 0.241 243 I C 2.770 178.715 176.117 -0.288 0.000 1.075 243 I CA 0.919 62.068 61.300 -0.251 0.000 1.334 243 I CB -0.474 37.352 38.000 -0.291 0.000 1.040 243 I HN 0.426 nan 8.210 nan 0.000 0.405 244 C N 1.036 120.128 119.300 -0.347 0.000 2.413 244 C HA -0.240 4.222 4.460 0.002 0.000 0.278 244 C C 2.934 177.732 174.990 -0.320 0.000 1.224 244 C CA 1.909 60.758 59.018 -0.282 0.000 1.732 244 C CB -1.020 26.621 27.740 -0.165 0.000 2.050 244 C HN 0.597 nan 8.230 nan 0.000 0.463 245 E N -0.059 119.775 120.200 -0.609 0.000 2.070 245 E HA -0.247 4.105 4.350 0.002 0.000 0.197 245 E C 2.198 178.522 176.600 -0.460 0.000 1.004 245 E CA 1.760 57.646 56.400 -0.857 0.000 0.805 245 E CB -0.396 28.530 29.700 -1.291 0.000 0.744 245 E HN 0.693 nan 8.360 nan 0.000 0.451 246 S N -0.460 115.041 115.700 -0.331 0.000 2.353 246 S HA -0.165 4.306 4.470 0.002 0.000 0.222 246 S C 2.073 176.624 174.600 -0.081 0.000 1.035 246 S CA 1.734 59.832 58.200 -0.171 0.000 1.025 246 S CB -0.450 62.662 63.200 -0.147 0.000 0.902 246 S HN 0.259 nan 8.310 nan 0.000 0.440 247 V N 2.096 121.960 119.914 -0.082 0.000 2.261 247 V HA -0.144 3.978 4.120 0.002 0.000 0.246 247 V C 2.490 178.625 176.094 0.069 0.000 1.047 247 V CA 2.032 64.322 62.300 -0.017 0.000 1.015 247 V CB -0.833 30.970 31.823 -0.033 0.000 0.642 247 V HN 0.494 nan 8.190 nan 0.000 0.446 248 L N -0.183 121.109 121.223 0.117 0.000 2.353 248 L HA -0.172 4.169 4.340 0.002 0.000 0.220 248 L C 2.507 179.674 176.870 0.494 0.000 1.133 248 L CA 1.443 56.493 54.840 0.351 0.000 0.798 248 L CB -0.528 41.794 42.059 0.437 0.000 0.922 248 L HN 0.361 nan 8.230 nan 0.000 0.445 249 K N 0.031 120.626 120.400 0.325 0.000 2.007 249 K HA -0.146 4.175 4.320 0.002 0.000 0.206 249 K C 1.995 178.735 176.600 0.234 0.000 1.047 249 K CA 1.035 57.526 56.287 0.340 0.000 0.937 249 K CB 0.149 32.755 32.500 0.177 0.000 0.718 249 K HN 0.186 nan 8.250 nan 0.000 0.438 250 E N 0.624 120.903 120.200 0.133 0.000 2.031 250 E HA -0.154 4.197 4.350 0.002 0.000 0.193 250 E C 2.196 178.841 176.600 0.076 0.000 0.994 250 E CA 1.118 57.563 56.400 0.074 0.000 0.800 250 E CB -0.448 29.267 29.700 0.024 0.000 0.752 250 E HN 0.121 nan 8.360 nan 0.000 0.447 251 V N 1.215 121.185 119.914 0.094 0.000 2.317 251 V HA -0.292 3.829 4.120 0.002 0.000 0.251 251 V C 2.284 178.435 176.094 0.095 0.000 1.065 251 V CA 2.047 64.394 62.300 0.079 0.000 1.049 251 V CB -0.676 31.204 31.823 0.096 0.000 0.651 251 V HN 0.258 nan 8.190 nan 0.000 0.450 252 Y N 0.519 120.780 120.300 -0.064 0.000 2.224 252 Y HA -0.234 4.317 4.550 0.002 0.000 0.289 252 Y C 2.587 178.374 175.900 -0.187 0.000 1.146 252 Y CA 1.953 59.870 58.100 -0.304 0.000 1.182 252 Y CB -0.153 37.984 38.460 -0.538 0.000 0.983 252 Y HN 0.320 nan 8.280 nan 0.000 0.524 253 Q N -1.140 118.642 119.800 -0.031 0.000 2.187 253 Q HA -0.016 4.325 4.340 0.002 0.000 0.199 253 Q C 2.186 178.128 176.000 -0.098 0.000 0.957 253 Q CA 1.005 56.757 55.803 -0.086 0.000 0.857 253 Q CB -0.084 28.659 28.738 0.008 0.000 0.929 253 Q HN 0.533 nan 8.270 nan 0.000 0.453 254 A N -1.071 121.722 122.820 -0.044 0.000 2.195 254 A HA 0.016 4.337 4.320 0.002 0.000 0.210 254 A C 1.274 178.889 177.584 0.051 0.000 1.165 254 A CA 0.297 52.319 52.037 -0.025 0.000 0.806 254 A CB 0.095 19.071 19.000 -0.040 0.000 0.847 254 A HN 0.391 nan 8.150 nan 0.000 0.482 255 F N -0.135 119.713 119.950 -0.170 0.000 2.740 255 F HA 0.285 4.813 4.527 0.002 0.000 0.304 255 F C 0.634 176.314 175.800 -0.200 0.000 1.098 255 F CA -0.108 57.812 58.000 -0.134 0.000 1.258 255 F CB 0.195 39.139 39.000 -0.093 0.000 1.061 255 F HN 0.311 nan 8.300 nan 0.000 0.598 256 N N 2.489 120.956 118.700 -0.388 0.000 2.696 256 N HA -0.150 4.591 4.740 0.002 0.000 0.271 256 N C -2.530 172.668 175.510 -0.519 0.000 0.997 256 N CA 0.173 52.871 53.050 -0.586 0.000 0.801 256 N CB -0.395 37.822 38.487 -0.450 0.000 0.913 256 N HN 0.139 nan 8.380 nan 0.000 0.557 257 P HA 0.055 nan 4.420 nan 0.000 0.272 257 P C 0.197 177.401 177.300 -0.160 0.000 1.240 257 P CA -0.118 62.845 63.100 -0.228 0.000 0.791 257 P CB 0.706 32.480 31.700 0.123 0.000 0.978 258 K N -0.775 119.571 120.400 -0.089 0.000 2.380 258 K HA 0.465 4.786 4.320 0.002 0.000 0.198 258 K C 0.517 176.979 176.600 -0.231 0.000 1.070 258 K CA 0.049 56.313 56.287 -0.039 0.000 1.040 258 K CB 0.720 33.298 32.500 0.130 0.000 0.903 258 K HN 0.619 nan 8.250 nan 0.000 0.549 259 A N 0.228 122.895 122.820 -0.255 0.000 2.612 259 A HA 0.647 4.968 4.320 0.002 0.000 0.293 259 A C -1.386 176.128 177.584 -0.117 0.000 1.075 259 A CA -0.582 51.198 52.037 -0.429 0.000 0.680 259 A CB 1.535 19.987 19.000 -0.912 0.000 1.279 259 A HN -0.147 nan 8.150 nan 0.000 0.411 260 V N 0.441 120.311 119.914 -0.073 0.000 2.789 260 V HA 0.674 4.795 4.120 0.002 0.000 0.311 260 V C -0.792 175.304 176.094 0.003 0.000 1.073 260 V CA -0.608 61.717 62.300 0.042 0.000 0.921 260 V CB 1.979 33.888 31.823 0.143 0.000 1.009 260 V HN 0.817 nan 8.190 nan 0.000 0.426 261 V N 5.038 124.976 119.914 0.041 0.000 2.443 261 V HA 0.490 4.611 4.120 0.002 0.000 0.293 261 V C -0.816 175.251 176.094 -0.045 0.000 1.021 261 V CA -0.462 61.863 62.300 0.042 0.000 0.848 261 V CB 1.574 33.503 31.823 0.178 0.000 0.998 261 V HN 0.631 nan 8.190 nan 0.000 0.424 262 L N 4.585 125.748 121.223 -0.099 0.000 2.305 262 L HA 0.572 4.914 4.340 0.002 0.000 0.284 262 L C -0.285 176.483 176.870 -0.171 0.000 1.013 262 L CA 0.160 54.903 54.840 -0.162 0.000 0.819 262 L CB 1.637 43.638 42.059 -0.096 0.000 1.227 262 L HN 0.662 nan 8.230 nan 0.000 0.417 263 Q N 5.339 124.996 119.800 -0.237 0.000 2.314 263 Q HA 0.373 4.714 4.340 0.002 0.000 0.259 263 Q C -1.085 174.871 176.000 -0.073 0.000 0.951 263 Q CA -0.272 55.431 55.803 -0.167 0.000 0.909 263 Q CB 1.356 29.992 28.738 -0.170 0.000 1.236 263 Q HN 0.836 nan 8.270 nan 0.000 0.444 264 L N 3.472 124.684 121.223 -0.018 0.000 3.141 264 L HA 0.341 4.682 4.340 0.002 0.000 0.263 264 L C 0.867 177.882 176.870 0.242 0.000 1.312 264 L CA -0.683 54.227 54.840 0.117 0.000 1.012 264 L CB 0.818 42.990 42.059 0.189 0.000 1.408 264 L HN 0.672 nan 8.230 nan 0.000 0.559 265 G N 0.288 109.173 108.800 0.143 0.000 2.187 265 G HA2 0.089 4.051 3.960 0.002 0.000 0.239 265 G HA3 0.089 4.051 3.960 0.002 0.000 0.239 265 G C 0.917 175.947 174.900 0.217 0.000 1.200 265 G CA 0.411 45.632 45.100 0.200 0.000 0.888 265 G HN 0.524 nan 8.290 nan 0.000 0.482 266 A N 2.032 124.934 122.820 0.137 0.000 2.302 266 A HA 0.180 4.501 4.320 0.002 0.000 0.219 266 A C 1.567 179.078 177.584 -0.121 0.000 1.243 266 A CA 0.820 52.800 52.037 -0.095 0.000 0.856 266 A CB 0.012 18.699 19.000 -0.522 0.000 0.893 266 A HN 0.659 nan 8.150 nan 0.000 0.491 267 D N -0.552 119.820 120.400 -0.047 0.000 2.338 267 D HA -0.080 4.561 4.640 0.002 0.000 0.239 267 D C 1.158 177.482 176.300 0.039 0.000 1.095 267 D CA 1.152 55.169 54.000 0.030 0.000 0.888 267 D CB -0.798 40.126 40.800 0.206 0.000 0.899 267 D HN 0.378 nan 8.370 nan 0.000 0.525 268 T N -3.082 111.485 114.554 0.021 0.000 3.001 268 T HA 0.180 4.531 4.350 0.002 0.000 0.251 268 T C 0.895 175.640 174.700 0.076 0.000 1.040 268 T CA -0.491 61.645 62.100 0.059 0.000 0.985 268 T CB 0.117 69.085 68.868 0.167 0.000 1.011 268 T HN -0.053 nan 8.240 nan 0.000 0.509 269 I N 2.928 123.496 120.570 -0.004 0.000 2.634 269 I HA 0.412 4.584 4.170 0.002 0.000 0.284 269 I C 1.221 177.328 176.117 -0.017 0.000 1.124 269 I CA -1.050 60.226 61.300 -0.041 0.000 1.417 269 I CB -0.152 37.785 38.000 -0.105 0.000 1.396 269 I HN 0.313 nan 8.210 nan 0.000 0.571 270 A N 4.389 127.196 122.820 -0.022 0.000 2.531 270 A HA 0.420 4.742 4.320 0.002 0.000 0.236 270 A C 1.257 178.824 177.584 -0.028 0.000 1.062 270 A CA 0.592 52.622 52.037 -0.011 0.000 0.760 270 A CB -0.247 18.739 19.000 -0.023 0.000 0.995 270 A HN 1.411 nan 8.150 nan 0.000 0.501 271 G N 1.618 110.411 108.800 -0.012 0.000 2.176 271 G HA2 -0.223 3.739 3.960 0.002 0.000 0.232 271 G HA3 -0.223 3.739 3.960 0.002 0.000 0.232 271 G C -0.007 174.886 174.900 -0.012 0.000 0.986 271 G CA 0.516 45.603 45.100 -0.022 0.000 0.643 271 G HN 1.120 nan 8.290 nan 0.000 0.522 272 D N 0.540 120.945 120.400 0.008 0.000 2.345 272 D HA 0.501 5.142 4.640 0.002 0.000 0.247 272 D C -0.330 176.016 176.300 0.077 0.000 1.108 272 D CA -1.398 52.626 54.000 0.041 0.000 0.894 272 D CB 1.201 42.039 40.800 0.064 0.000 1.203 272 D HN 0.034 nan 8.370 nan 0.000 0.430 273 P HA -0.171 nan 4.420 nan 0.000 0.218 273 P C 1.278 178.649 177.300 0.118 0.000 1.146 273 P CA 0.955 64.108 63.100 0.088 0.000 0.813 273 P CB 0.107 31.854 31.700 0.079 0.000 0.778 274 M N -1.889 117.817 119.600 0.176 0.000 2.267 274 M HA -0.106 4.376 4.480 0.002 0.000 0.263 274 M C 1.099 177.495 176.300 0.161 0.000 1.063 274 M CA 0.700 56.130 55.300 0.217 0.000 1.090 274 M CB -1.941 30.827 32.600 0.280 0.000 1.392 274 M HN -0.015 nan 8.290 nan 0.000 0.422 275 C N 1.385 120.752 119.300 0.112 0.000 3.744 275 C HA -0.204 4.258 4.460 0.002 0.000 0.290 275 C C 1.649 176.689 174.990 0.083 0.000 1.385 275 C CA 0.570 59.638 59.018 0.085 0.000 2.099 275 C CB -1.942 25.842 27.740 0.074 0.000 1.359 275 C HN 0.667 nan 8.230 nan 0.000 0.629 276 S N -1.206 114.541 115.700 0.078 0.000 3.226 276 S HA 0.412 4.883 4.470 0.002 0.000 0.195 276 S C 0.453 175.201 174.600 0.246 0.000 0.793 276 S CA 0.029 58.267 58.200 0.064 0.000 0.816 276 S CB -0.080 63.041 63.200 -0.132 0.000 0.847 276 S HN 0.588 nan 8.310 nan 0.000 0.630 277 F N 2.276 122.225 119.950 -0.000 0.000 2.399 277 F HA 0.345 4.874 4.527 0.002 0.000 0.313 277 F C 0.962 176.757 175.800 -0.008 0.000 1.202 277 F CA -0.494 57.508 58.000 0.004 0.000 1.192 277 F CB 0.404 39.418 39.000 0.022 0.000 1.256 277 F HN 0.186 nan 8.300 nan 0.000 0.558 278 N N 1.993 120.788 118.700 0.159 0.000 2.644 278 N HA 0.153 4.894 4.740 0.002 0.000 0.313 278 N C -0.898 174.615 175.510 0.005 0.000 1.863 278 N CA -0.158 52.926 53.050 0.057 0.000 0.918 278 N CB 0.109 38.611 38.487 0.025 0.000 1.320 278 N HN 0.356 nan 8.380 nan 0.000 0.490 279 M N 0.046 119.650 119.600 0.006 0.000 2.267 279 M HA 0.388 4.869 4.480 0.002 0.000 0.303 279 M C 0.784 177.030 176.300 -0.091 0.000 1.164 279 M CA -0.281 54.975 55.300 -0.074 0.000 1.060 279 M CB 0.912 33.431 32.600 -0.135 0.000 1.455 279 M HN 0.304 nan 8.290 nan 0.000 0.483 280 T N -2.541 111.935 114.554 -0.131 0.000 2.906 280 T HA 0.533 4.885 4.350 0.002 0.000 0.295 280 T C -2.315 172.262 174.700 -0.206 0.000 1.061 280 T CA -1.579 60.424 62.100 -0.162 0.000 1.000 280 T CB 2.132 70.899 68.868 -0.169 0.000 1.103 280 T HN 0.400 nan 8.240 nan 0.000 0.486 281 P HA -0.057 nan 4.420 nan 0.000 0.223 281 P C 1.570 178.653 177.300 -0.362 0.000 1.144 281 P CA 0.409 63.340 63.100 -0.282 0.000 0.783 281 P CB -0.122 31.384 31.700 -0.323 0.000 0.771 282 V N 0.338 119.982 119.914 -0.450 0.000 2.453 282 V HA -0.116 4.006 4.120 0.002 0.000 0.247 282 V C 2.821 178.846 176.094 -0.115 0.000 1.048 282 V CA 2.320 64.444 62.300 -0.293 0.000 1.049 282 V CB -1.726 29.949 31.823 -0.248 0.000 0.672 282 V HN 0.168 nan 8.190 nan 0.000 0.457 283 G N 0.467 109.189 108.800 -0.130 0.000 2.433 283 G HA2 -0.197 3.764 3.960 0.002 0.000 0.216 283 G HA3 -0.197 3.764 3.960 0.002 0.000 0.216 283 G C 1.472 176.349 174.900 -0.038 0.000 1.186 283 G CA 0.898 45.946 45.100 -0.087 0.000 0.779 283 G HN 0.345 nan 8.290 nan 0.000 0.543 284 I N 2.156 122.682 120.570 -0.073 0.000 2.194 284 I HA -0.148 4.023 4.170 0.002 0.000 0.246 284 I C 3.053 179.225 176.117 0.092 0.000 1.093 284 I CA 1.413 62.713 61.300 0.000 0.000 1.355 284 I CB -1.632 36.374 38.000 0.010 0.000 1.046 284 I HN 0.245 nan 8.210 nan 0.000 0.413 285 G N 0.972 109.841 108.800 0.115 0.000 2.469 285 G HA2 -0.271 3.691 3.960 0.002 0.000 0.220 285 G HA3 -0.271 3.691 3.960 0.002 0.000 0.220 285 G C 1.829 176.773 174.900 0.074 0.000 1.136 285 G CA 0.669 45.876 45.100 0.178 0.000 0.759 285 G HN 0.381 nan 8.290 nan 0.000 0.562 286 K N -0.387 120.002 120.400 -0.018 0.000 2.057 286 K HA -0.048 4.273 4.320 0.002 0.000 0.206 286 K C 2.639 179.311 176.600 0.120 0.000 1.050 286 K CA 1.183 57.366 56.287 -0.173 0.000 0.935 286 K CB -0.377 31.675 32.500 -0.746 0.000 0.715 286 K HN 0.344 nan 8.250 nan 0.000 0.439 287 C N 0.915 120.385 119.300 0.283 0.000 2.413 287 C HA -0.090 4.372 4.460 0.002 0.000 0.277 287 C C 2.508 177.599 174.990 0.169 0.000 1.265 287 C CA 0.171 59.392 59.018 0.338 0.000 1.752 287 C CB -0.790 27.135 27.740 0.308 0.000 1.998 287 C HN 0.433 nan 8.230 nan 0.000 0.489 288 L N 1.549 122.838 121.223 0.109 0.000 2.027 288 L HA -0.085 4.256 4.340 0.002 0.000 0.206 288 L C 2.418 179.271 176.870 -0.028 0.000 1.074 288 L CA 1.850 56.709 54.840 0.031 0.000 0.745 288 L CB -0.842 41.253 42.059 0.059 0.000 0.898 288 L HN 0.255 nan 8.230 nan 0.000 0.433 289 K N -1.609 118.795 120.400 0.005 0.000 2.032 289 K HA -0.268 4.053 4.320 0.002 0.000 0.209 289 K C 2.159 178.715 176.600 -0.074 0.000 1.048 289 K CA 2.049 58.317 56.287 -0.033 0.000 0.927 289 K CB -0.599 31.894 32.500 -0.011 0.000 0.712 289 K HN 0.307 nan 8.250 nan 0.000 0.441 290 Y N 1.664 121.885 120.300 -0.132 0.000 2.114 290 Y HA -0.247 4.304 4.550 0.002 0.000 0.282 290 Y C 1.893 177.370 175.900 -0.704 0.000 1.165 290 Y CA 1.479 59.421 58.100 -0.263 0.000 1.148 290 Y CB -0.210 38.181 38.460 -0.116 0.000 0.972 290 Y HN -0.012 nan 8.280 nan 0.000 0.504 291 I N -0.718 119.440 120.570 -0.687 0.000 2.252 291 I HA -0.337 3.835 4.170 0.002 0.000 0.245 291 I C 2.343 177.986 176.117 -0.791 0.000 1.102 291 I CA 1.239 61.848 61.300 -1.151 0.000 1.385 291 I CB -0.499 37.162 38.000 -0.566 0.000 1.064 291 I HN 0.229 nan 8.210 nan 0.000 0.414 292 L N 0.296 121.272 121.223 -0.412 0.000 2.042 292 L HA -0.276 4.065 4.340 0.002 0.000 0.210 292 L C 2.737 179.465 176.870 -0.236 0.000 1.076 292 L CA 1.357 56.055 54.840 -0.236 0.000 0.749 292 L CB -0.739 41.229 42.059 -0.151 0.000 0.893 292 L HN 0.410 nan 8.230 nan 0.000 0.432 293 Q N 0.047 119.642 119.800 -0.341 0.000 2.118 293 Q HA -0.278 4.063 4.340 0.002 0.000 0.211 293 Q C 2.088 177.999 176.000 -0.148 0.000 0.998 293 Q CA 2.467 58.108 55.803 -0.270 0.000 0.872 293 Q CB -0.273 28.232 28.738 -0.387 0.000 0.925 293 Q HN 0.532 nan 8.270 nan 0.000 0.414 294 W N 0.279 121.400 121.300 -0.299 0.000 2.331 294 W HA -0.160 4.501 4.660 0.002 0.000 0.291 294 W C 0.814 177.273 176.519 -0.101 0.000 1.214 294 W CA 1.317 58.504 57.345 -0.262 0.000 1.228 294 W CB -0.721 28.548 29.460 -0.317 0.000 1.135 294 W HN 0.467 nan 8.180 nan 0.000 0.537 295 Q N -1.116 118.752 119.800 0.112 0.000 2.470 295 Q HA -0.193 4.148 4.340 0.002 0.000 0.294 295 Q C -0.430 175.618 176.000 0.079 0.000 1.356 295 Q CA 0.269 56.110 55.803 0.064 0.000 0.805 295 Q CB -2.094 26.672 28.738 0.046 0.000 1.157 295 Q HN 0.216 nan 8.270 nan 0.000 0.431 296 L N -0.546 120.734 121.223 0.094 0.000 2.331 296 L HA 0.790 5.131 4.340 0.002 0.000 0.268 296 L C 0.650 177.494 176.870 -0.044 0.000 1.015 296 L CA -0.835 54.026 54.840 0.036 0.000 0.807 296 L CB 0.993 43.093 42.059 0.068 0.000 1.293 296 L HN 0.226 nan 8.230 nan 0.000 0.451 297 A N 0.684 123.405 122.820 -0.165 0.000 2.537 297 A HA 0.348 4.669 4.320 0.002 0.000 0.260 297 A C -0.145 177.336 177.584 -0.172 0.000 1.082 297 A CA 0.343 52.262 52.037 -0.197 0.000 0.765 297 A CB -0.597 18.155 19.000 -0.414 0.000 1.019 297 A HN 0.611 nan 8.150 nan 0.000 0.507 298 T N 4.102 118.597 114.554 -0.099 0.000 2.815 298 T HA 0.415 4.766 4.350 0.002 0.000 0.289 298 T C -0.373 174.268 174.700 -0.097 0.000 1.000 298 T CA -0.238 61.812 62.100 -0.083 0.000 0.958 298 T CB 0.797 69.628 68.868 -0.062 0.000 0.944 298 T HN 0.566 nan 8.240 nan 0.000 0.442 299 L N 5.395 126.562 121.223 -0.094 0.000 2.260 299 L HA 0.492 4.834 4.340 0.002 0.000 0.289 299 L C -0.691 176.085 176.870 -0.156 0.000 1.057 299 L CA -0.791 53.982 54.840 -0.112 0.000 0.811 299 L CB 0.248 42.266 42.059 -0.070 0.000 1.184 299 L HN 0.491 nan 8.230 nan 0.000 0.429 300 I N 6.432 126.850 120.570 -0.253 0.000 2.331 300 I HA 0.350 4.522 4.170 0.002 0.000 0.292 300 I C 0.027 175.869 176.117 -0.459 0.000 0.998 300 I CA -0.239 60.837 61.300 -0.373 0.000 1.267 300 I CB 1.372 39.039 38.000 -0.555 0.000 1.386 300 I HN 0.577 nan 8.210 nan 0.000 0.476 301 L N 4.435 125.446 121.223 -0.354 0.000 2.333 301 L HA 0.667 5.008 4.340 0.002 0.000 0.263 301 L C 0.920 177.609 176.870 -0.301 0.000 1.014 301 L CA -0.615 54.037 54.840 -0.313 0.000 0.820 301 L CB 2.090 44.033 42.059 -0.193 0.000 1.352 301 L HN 0.650 nan 8.230 nan 0.000 0.421 302 G N -0.528 108.047 108.800 -0.376 0.000 3.022 302 G HA2 0.676 4.637 3.960 0.002 0.000 0.157 302 G HA3 0.676 4.637 3.960 0.002 0.000 0.157 302 G C 0.123 174.787 174.900 -0.394 0.000 1.691 302 G CA 0.302 45.016 45.100 -0.645 0.000 1.079 302 G HN 0.997 nan 8.290 nan 0.000 0.549 303 G N -2.143 106.450 108.800 -0.346 0.000 2.366 303 G HA2 0.508 4.469 3.960 0.002 0.000 0.190 303 G HA3 0.508 4.469 3.960 0.002 0.000 0.190 303 G C 0.427 175.165 174.900 -0.270 0.000 1.299 303 G CA 0.204 44.955 45.100 -0.582 0.000 1.056 303 G HN 1.423 nan 8.290 nan 0.000 0.468 304 G N -0.920 107.802 108.800 -0.130 0.000 2.712 304 G HA2 0.650 4.611 3.960 0.002 0.000 0.258 304 G HA3 0.650 4.611 3.960 0.002 0.000 0.258 304 G C 0.781 175.437 174.900 -0.406 0.000 1.241 304 G CA 1.099 46.074 45.100 -0.207 0.000 0.923 304 G HN 2.346 nan 8.290 nan 0.000 0.548 305 G N -1.717 106.509 108.800 -0.957 0.000 2.648 305 G HA2 0.103 4.064 3.960 0.002 0.000 0.317 305 G HA3 0.103 4.064 3.960 0.002 0.000 0.317 305 G C -0.517 173.968 174.900 -0.693 0.000 1.216 305 G CA -0.324 44.361 45.100 -0.692 0.000 1.210 305 G HN 0.747 nan 8.290 nan 0.000 0.583 306 Y N 0.779 121.025 120.300 -0.089 0.000 2.563 306 Y HA 0.336 4.888 4.550 0.002 0.000 0.250 306 Y C 1.235 177.075 175.900 -0.099 0.000 1.126 306 Y CA -0.539 57.516 58.100 -0.076 0.000 1.231 306 Y CB 1.193 39.644 38.460 -0.016 0.000 1.288 306 Y HN 0.486 nan 8.280 nan 0.000 0.537 307 N N 2.173 120.853 118.700 -0.034 0.000 2.949 307 N HA 0.136 4.878 4.740 0.002 0.000 0.243 307 N C 0.829 176.228 175.510 -0.184 0.000 1.113 307 N CA 0.148 53.143 53.050 -0.091 0.000 0.980 307 N CB 0.242 38.672 38.487 -0.095 0.000 1.256 307 N HN 0.383 nan 8.380 nan 0.000 0.508 308 L N 1.794 122.908 121.223 -0.181 0.000 2.030 308 L HA -0.335 4.006 4.340 0.002 0.000 0.222 308 L C 2.351 179.041 176.870 -0.300 0.000 1.082 308 L CA 2.132 56.827 54.840 -0.242 0.000 0.785 308 L CB -0.974 40.964 42.059 -0.203 0.000 0.895 308 L HN 0.466 nan 8.230 nan 0.000 0.439 309 A N 0.390 123.007 122.820 -0.338 0.000 1.849 309 A HA -0.258 4.063 4.320 0.002 0.000 0.217 309 A C 2.034 179.468 177.584 -0.249 0.000 1.202 309 A CA 2.344 54.111 52.037 -0.450 0.000 0.629 309 A CB -0.809 17.828 19.000 -0.605 0.000 0.834 309 A HN 0.486 nan 8.150 nan 0.000 0.447 310 N N -0.454 118.107 118.700 -0.232 0.000 2.272 310 N HA -0.098 4.644 4.740 0.002 0.000 0.185 310 N C 1.633 176.964 175.510 -0.299 0.000 1.014 310 N CA 1.754 54.683 53.050 -0.201 0.000 0.870 310 N CB -0.668 37.712 38.487 -0.178 0.000 0.975 310 N HN 0.577 nan 8.380 nan 0.000 0.433 311 T N 0.075 114.381 114.554 -0.413 0.000 2.812 311 T HA 0.053 4.404 4.350 0.002 0.000 0.264 311 T C 1.936 176.178 174.700 -0.763 0.000 1.042 311 T CA 1.112 62.771 62.100 -0.734 0.000 1.140 311 T CB -0.205 68.167 68.868 -0.827 0.000 0.870 311 T HN 0.307 nan 8.240 nan 0.000 0.445 312 A N 1.687 124.262 122.820 -0.409 0.000 1.873 312 A HA -0.044 4.277 4.320 0.002 0.000 0.215 312 A C 2.283 179.800 177.584 -0.111 0.000 1.186 312 A CA 1.569 53.491 52.037 -0.192 0.000 0.616 312 A CB -0.575 18.431 19.000 0.010 0.000 0.823 312 A HN 0.368 nan 8.150 nan 0.000 0.442 313 R N -0.747 119.728 120.500 -0.041 0.000 2.096 313 R HA -0.220 4.121 4.340 0.002 0.000 0.240 313 R C 2.406 178.656 176.300 -0.083 0.000 1.139 313 R CA 2.023 58.119 56.100 -0.007 0.000 0.952 313 R CB -0.790 29.521 30.300 0.018 0.000 0.854 313 R HN 0.651 nan 8.270 nan 0.000 0.436 314 C N -0.297 118.890 119.300 -0.188 0.000 2.462 314 C HA -0.069 4.392 4.460 0.002 0.000 0.278 314 C C 2.273 177.240 174.990 -0.038 0.000 1.253 314 C CA 0.285 59.212 59.018 -0.151 0.000 1.713 314 C CB -1.241 26.339 27.740 -0.266 0.000 2.049 314 C HN 0.722 nan 8.230 nan 0.000 0.477 315 W N 1.016 122.071 121.300 -0.410 0.000 2.519 315 W HA 0.084 4.746 4.660 0.004 0.000 0.266 315 W C 2.500 178.713 176.519 -0.509 0.000 1.253 315 W CA 1.176 58.022 57.345 -0.832 0.000 1.274 315 W CB -1.791 26.752 29.460 -1.529 0.000 1.114 315 W HN 0.363 nan 8.180 nan 0.000 0.596 316 T N -0.355 114.152 114.554 -0.078 0.000 2.732 316 T HA -0.233 4.118 4.350 0.002 0.000 0.261 316 T C 1.533 176.193 174.700 -0.067 0.000 1.040 316 T CA 1.452 63.515 62.100 -0.062 0.000 1.145 316 T CB -0.802 67.996 68.868 -0.116 0.000 0.866 316 T HN 0.129 nan 8.240 nan 0.000 0.427 317 Y N 1.921 122.122 120.300 -0.166 0.000 2.193 317 Y HA -0.123 4.429 4.550 0.002 0.000 0.285 317 Y C 1.922 177.794 175.900 -0.047 0.000 1.166 317 Y CA 1.218 59.231 58.100 -0.144 0.000 1.181 317 Y CB -0.498 37.889 38.460 -0.123 0.000 0.976 317 Y HN 0.130 nan 8.280 nan 0.000 0.520 318 L N -0.994 120.303 121.223 0.123 0.000 2.141 318 L HA -0.189 4.153 4.340 0.002 0.000 0.209 318 L C 2.256 179.202 176.870 0.127 0.000 1.094 318 L CA 1.607 56.530 54.840 0.138 0.000 0.763 318 L CB -0.914 41.334 42.059 0.316 0.000 0.908 318 L HN 0.195 nan 8.230 nan 0.000 0.437 319 T N -0.178 114.504 114.554 0.214 0.000 2.833 319 T HA -0.117 4.234 4.350 0.002 0.000 0.269 319 T C 1.872 176.570 174.700 -0.004 0.000 1.054 319 T CA 1.255 63.484 62.100 0.215 0.000 1.135 319 T CB -0.423 68.611 68.868 0.277 0.000 0.869 319 T HN 0.563 nan 8.240 nan 0.000 0.466 320 G N 1.054 109.769 108.800 -0.142 0.000 2.418 320 G HA2 -0.157 3.805 3.960 0.002 0.000 0.217 320 G HA3 -0.157 3.805 3.960 0.002 0.000 0.217 320 G C 1.672 176.433 174.900 -0.231 0.000 1.158 320 G CA 0.703 45.665 45.100 -0.229 0.000 0.771 320 G HN 0.439 nan 8.290 nan 0.000 0.545 321 V N 1.105 120.842 119.914 -0.295 0.000 2.407 321 V HA -0.122 3.999 4.120 0.002 0.000 0.248 321 V C 2.731 178.760 176.094 -0.108 0.000 1.055 321 V CA 1.321 63.490 62.300 -0.217 0.000 1.049 321 V CB -0.292 31.416 31.823 -0.192 0.000 0.662 321 V HN 0.396 nan 8.190 nan 0.000 0.455 322 I N -0.621 119.910 120.570 -0.064 0.000 2.353 322 I HA -0.171 4.001 4.170 0.002 0.000 0.248 322 I C 2.007 178.096 176.117 -0.047 0.000 1.119 322 I CA 1.394 62.669 61.300 -0.042 0.000 1.417 322 I CB -0.119 37.873 38.000 -0.014 0.000 1.078 322 I HN 0.260 nan 8.210 nan 0.000 0.421 323 L N 0.373 121.564 121.223 -0.053 0.000 2.554 323 L HA 0.141 4.483 4.340 0.002 0.000 0.226 323 L C 1.555 178.391 176.870 -0.057 0.000 1.137 323 L CA 0.540 55.351 54.840 -0.048 0.000 0.863 323 L CB -0.491 41.540 42.059 -0.047 0.000 0.985 323 L HN 0.481 nan 8.230 nan 0.000 0.451 324 G N 0.358 109.113 108.800 -0.074 0.000 2.179 324 G HA2 -0.244 3.718 3.960 0.002 0.000 0.257 324 G HA3 -0.244 3.718 3.960 0.002 0.000 0.257 324 G C 0.258 175.114 174.900 -0.073 0.000 1.010 324 G CA 0.216 45.273 45.100 -0.072 0.000 0.736 324 G HN 0.183 nan 8.290 nan 0.000 0.513 325 K N -0.230 120.116 120.400 -0.089 0.000 2.168 325 K HA 0.742 5.063 4.320 0.002 0.000 0.239 325 K C -0.032 176.503 176.600 -0.108 0.000 0.999 325 K CA -0.414 55.826 56.287 -0.079 0.000 0.900 325 K CB 1.172 33.635 32.500 -0.061 0.000 1.111 325 K HN 0.047 nan 8.250 nan 0.000 0.452 326 T N 2.167 116.679 114.554 -0.071 0.000 2.815 326 T HA 0.374 4.725 4.350 0.002 0.000 0.289 326 T C -0.381 174.301 174.700 -0.031 0.000 1.000 326 T CA -0.733 61.330 62.100 -0.062 0.000 0.958 326 T CB 0.524 69.377 68.868 -0.025 0.000 0.944 326 T HN 0.081 nan 8.240 nan 0.000 0.442 327 L N 3.090 124.282 121.223 -0.053 0.000 2.399 327 L HA 0.512 4.853 4.340 0.002 0.000 0.266 327 L C 1.085 178.015 176.870 0.100 0.000 1.114 327 L CA -0.548 54.294 54.840 0.002 0.000 0.804 327 L CB 0.451 42.352 42.059 -0.265 0.000 1.146 327 L HN 0.702 nan 8.230 nan 0.000 0.451 328 S N 0.187 116.015 115.700 0.213 0.000 2.580 328 S HA 0.270 4.741 4.470 0.002 0.000 0.274 328 S C 1.248 175.969 174.600 0.200 0.000 1.329 328 S CA -0.558 57.742 58.200 0.167 0.000 1.036 328 S CB 1.183 64.461 63.200 0.129 0.000 0.919 328 S HN 0.557 nan 8.310 nan 0.000 0.515 329 S N 1.546 117.324 115.700 0.130 0.000 2.392 329 S HA -0.138 4.333 4.470 0.002 0.000 0.225 329 S C 0.711 175.404 174.600 0.156 0.000 1.041 329 S CA 1.153 59.426 58.200 0.123 0.000 1.100 329 S CB -0.678 62.572 63.200 0.084 0.000 1.029 329 S HN 0.814 nan 8.310 nan 0.000 0.424 330 E N 1.490 121.767 120.200 0.129 0.000 2.708 330 E HA -0.080 4.272 4.350 0.002 0.000 0.260 330 E C -0.320 176.355 176.600 0.126 0.000 0.937 330 E CA 0.267 56.747 56.400 0.133 0.000 0.953 330 E CB 0.136 29.891 29.700 0.092 0.000 0.915 330 E HN 0.245 nan 8.360 nan 0.000 0.487 331 I N 5.293 125.967 120.570 0.175 0.000 2.436 331 I HA 0.069 4.240 4.170 0.002 0.000 0.289 331 I C -1.985 174.199 176.117 0.111 0.000 1.083 331 I CA -2.214 59.147 61.300 0.102 0.000 1.372 331 I CB -0.115 37.922 38.000 0.063 0.000 1.408 331 I HN 0.087 nan 8.210 nan 0.000 0.516 332 P HA -0.002 nan 4.420 nan 0.000 0.265 332 P C -0.008 177.323 177.300 0.052 0.000 1.222 332 P CA -0.069 62.903 63.100 -0.213 0.000 0.767 332 P CB 0.275 31.669 31.700 -0.509 0.000 0.801 333 D N 3.990 124.343 120.400 -0.077 0.000 2.571 333 D HA -0.071 4.570 4.640 0.002 0.000 0.231 333 D C 0.090 176.462 176.300 0.121 0.000 1.133 333 D CA 1.286 55.163 54.000 -0.204 0.000 0.862 333 D CB 0.342 40.831 40.800 -0.519 0.000 1.179 333 D HN 0.575 nan 8.370 nan 0.000 0.474 334 H N 0.411 119.507 119.070 0.044 0.000 2.868 334 H HA 0.063 4.621 4.556 0.003 0.000 0.278 334 H C 0.689 176.074 175.328 0.095 0.000 1.454 334 H CA -0.412 55.663 56.048 0.045 0.000 1.145 334 H CB 0.115 29.906 29.762 0.049 0.000 1.808 334 H HN 0.449 nan 8.280 nan 0.000 0.500 335 E N 0.284 120.388 120.200 -0.160 0.000 2.149 335 E HA -0.237 4.114 4.350 0.002 0.000 0.215 335 E C 0.115 176.350 176.600 -0.608 0.000 1.055 335 E CA 2.707 58.880 56.400 -0.378 0.000 0.870 335 E CB -0.223 29.256 29.700 -0.368 0.000 0.764 335 E HN 0.375 nan 8.360 nan 0.000 0.463 336 F N -0.487 119.212 119.950 -0.418 0.000 2.750 336 F HA 0.198 4.725 4.527 0.001 0.000 0.297 336 F C 0.938 176.726 175.800 -0.019 0.000 1.138 336 F CA -0.581 57.343 58.000 -0.126 0.000 1.346 336 F CB -0.037 39.027 39.000 0.106 0.000 0.965 336 F HN 0.042 nan 8.300 nan 0.000 0.514 337 F N 1.952 121.796 119.950 -0.177 0.000 2.063 337 F HA -0.331 4.198 4.527 0.002 0.000 0.298 337 F C 2.679 178.724 175.800 0.408 0.000 1.109 337 F CA 2.519 60.612 58.000 0.156 0.000 1.212 337 F CB -0.731 38.299 39.000 0.049 0.000 0.973 337 F HN 0.132 nan 8.300 nan 0.000 0.480 338 T N -1.148 113.564 114.554 0.264 0.000 2.869 338 T HA -0.166 4.186 4.350 0.002 0.000 0.270 338 T C 1.977 176.708 174.700 0.052 0.000 1.082 338 T CA 0.922 63.149 62.100 0.211 0.000 1.123 338 T CB -1.162 67.818 68.868 0.187 0.000 0.856 338 T HN 0.361 nan 8.240 nan 0.000 0.499 339 A N 0.375 123.209 122.820 0.022 0.000 2.121 339 A HA 0.135 4.456 4.320 0.002 0.000 0.218 339 A C 0.774 178.065 177.584 -0.488 0.000 1.154 339 A CA 0.224 52.146 52.037 -0.191 0.000 0.679 339 A CB -0.845 18.042 19.000 -0.188 0.000 0.795 339 A HN 0.635 nan 8.150 nan 0.000 0.458 340 Y N 1.245 121.363 120.300 -0.303 0.000 2.830 340 Y HA 0.407 4.959 4.550 0.003 0.000 0.371 340 Y C 1.707 177.154 175.900 -0.756 0.000 1.246 340 Y CA -0.127 57.713 58.100 -0.434 0.000 1.890 340 Y CB -0.938 37.317 38.460 -0.341 0.000 1.995 340 Y HN 0.440 nan 8.280 nan 0.000 0.430 341 G N 2.657 111.148 108.800 -0.514 0.000 2.546 341 G HA2 -0.310 3.651 3.960 0.002 0.000 0.346 341 G HA3 -0.310 3.651 3.960 0.002 0.000 0.346 341 G C -1.206 173.283 174.900 -0.683 0.000 1.334 341 G CA 0.098 44.927 45.100 -0.451 0.000 0.925 341 G HN 0.427 nan 8.290 nan 0.000 0.537 342 P HA 0.061 nan 4.420 nan 0.000 0.228 342 P C 1.137 178.399 177.300 -0.062 0.000 1.166 342 P CA 1.698 64.707 63.100 -0.151 0.000 0.812 342 P CB 0.049 31.729 31.700 -0.034 0.000 0.857 343 D N -0.318 119.984 120.400 -0.163 0.000 2.123 343 D HA -0.225 4.416 4.640 0.002 0.000 0.200 343 D C 0.351 176.724 176.300 0.121 0.000 0.976 343 D CA 0.645 54.643 54.000 -0.003 0.000 0.831 343 D CB -1.312 39.467 40.800 -0.036 0.000 0.974 343 D HN 0.158 nan 8.370 nan 0.000 0.469 344 Y N -0.257 120.046 120.300 0.005 0.000 3.689 344 Y HA -0.244 4.307 4.550 0.001 0.000 0.221 344 Y C 0.521 176.451 175.900 0.049 0.000 1.247 344 Y CA 0.397 58.490 58.100 -0.011 0.000 1.671 344 Y CB -2.238 36.217 38.460 -0.009 0.000 1.521 344 Y HN 0.188 nan 8.280 nan 0.000 0.632 345 V N -3.369 116.613 119.914 0.113 0.000 3.204 345 V HA 0.667 4.789 4.120 0.002 0.000 0.316 345 V C 0.594 176.740 176.094 0.086 0.000 1.160 345 V CA -0.640 61.724 62.300 0.106 0.000 1.044 345 V CB 1.809 33.676 31.823 0.074 0.000 1.136 345 V HN 0.012 nan 8.190 nan 0.000 0.455 346 L N -0.268 121.005 121.223 0.083 0.000 2.408 346 L HA 0.466 4.807 4.340 0.002 0.000 0.215 346 L C 1.089 177.953 176.870 -0.011 0.000 1.081 346 L CA 1.022 55.895 54.840 0.056 0.000 0.840 346 L CB -0.360 41.742 42.059 0.071 0.000 1.002 346 L HN 0.889 nan 8.230 nan 0.000 0.468 347 E N 0.227 120.414 120.200 -0.022 0.000 2.390 347 E HA 0.330 4.681 4.350 0.002 0.000 0.261 347 E C -0.590 175.964 176.600 -0.078 0.000 1.076 347 E CA 0.357 56.710 56.400 -0.079 0.000 0.905 347 E CB 0.814 30.478 29.700 -0.060 0.000 0.984 347 E HN 0.151 nan 8.360 nan 0.000 0.427 348 I N 1.267 121.769 120.570 -0.113 0.000 2.474 348 I HA 0.254 4.425 4.170 0.002 0.000 0.294 348 I C -0.429 175.636 176.117 -0.087 0.000 1.005 348 I CA -0.811 60.430 61.300 -0.098 0.000 1.113 348 I CB 2.130 40.058 38.000 -0.119 0.000 1.289 348 I HN 0.321 nan 8.210 nan 0.000 0.436 349 T N 6.267 120.781 114.554 -0.066 0.000 2.767 349 T HA 0.352 4.703 4.350 0.002 0.000 0.288 349 T C -2.324 172.346 174.700 -0.049 0.000 0.963 349 T CA -1.166 60.901 62.100 -0.054 0.000 1.019 349 T CB 0.988 69.831 68.868 -0.040 0.000 0.923 349 T HN 0.384 nan 8.240 nan 0.000 0.468 350 P HA 0.151 nan 4.420 nan 0.000 0.271 350 P C 0.263 177.548 177.300 -0.024 0.000 1.216 350 P CA -0.378 62.701 63.100 -0.035 0.000 0.776 350 P CB 0.634 32.313 31.700 -0.036 0.000 0.881 351 S N 1.628 117.318 115.700 -0.015 0.000 2.617 351 S HA -0.007 4.465 4.470 0.002 0.000 0.255 351 S C 1.595 176.191 174.600 -0.007 0.000 1.318 351 S CA 0.131 58.325 58.200 -0.009 0.000 0.978 351 S CB -0.448 62.752 63.200 -0.000 0.000 0.961 351 S HN 0.731 nan 8.310 nan 0.000 0.582 352 C N -1.331 117.966 119.300 -0.004 0.000 2.481 352 C HA 0.369 4.830 4.460 0.002 0.000 0.275 352 C C 1.284 176.274 174.990 -0.001 0.000 1.419 352 C CA -0.372 58.643 59.018 -0.004 0.000 1.773 352 C CB -1.772 25.966 27.740 -0.003 0.000 1.862 352 C HN 0.888 nan 8.230 nan 0.000 0.530 353 R N 3.376 123.879 120.500 0.005 0.000 2.481 353 R HA 0.151 4.492 4.340 0.002 0.000 0.291 353 R C -1.964 174.339 176.300 0.004 0.000 0.934 353 R CA -0.702 55.404 56.100 0.010 0.000 1.116 353 R CB -0.053 30.259 30.300 0.021 0.000 0.895 353 R HN 0.480 nan 8.270 nan 0.000 0.410 354 P HA 0.086 nan 4.420 nan 0.000 0.276 354 P C -1.033 176.262 177.300 -0.008 0.000 1.244 354 P CA -0.381 62.716 63.100 -0.005 0.000 0.801 354 P CB 0.766 32.463 31.700 -0.004 0.000 1.006 355 D N 1.314 121.703 120.400 -0.019 0.000 2.393 355 D HA 0.050 4.691 4.640 0.002 0.000 0.232 355 D C 1.221 177.503 176.300 -0.030 0.000 1.192 355 D CA -0.407 53.574 54.000 -0.031 0.000 0.882 355 D CB 0.318 41.092 40.800 -0.044 0.000 1.038 355 D HN 0.260 nan 8.370 nan 0.000 0.499 356 R N 2.270 122.756 120.500 -0.023 0.000 2.335 356 R HA 0.144 4.485 4.340 0.002 0.000 0.223 356 R C -0.279 176.005 176.300 -0.026 0.000 0.940 356 R CA -0.377 55.712 56.100 -0.018 0.000 1.086 356 R CB -0.190 30.106 30.300 -0.006 0.000 1.073 356 R HN 0.130 nan 8.270 nan 0.000 0.504 357 N N 3.074 121.747 118.700 -0.046 0.000 2.401 357 N HA 0.026 4.767 4.740 0.002 0.000 0.255 357 N C -0.727 174.748 175.510 -0.057 0.000 1.110 357 N CA 0.221 53.238 53.050 -0.057 0.000 0.949 357 N CB 0.995 39.428 38.487 -0.090 0.000 1.110 357 N HN 0.290 nan 8.380 nan 0.000 0.490 358 E N 3.251 123.425 120.200 -0.043 0.000 2.290 358 E HA 0.054 4.405 4.350 0.002 0.000 0.277 358 E C -1.267 175.285 176.600 -0.080 0.000 1.035 358 E CA -1.424 54.946 56.400 -0.051 0.000 0.873 358 E CB 1.201 30.898 29.700 -0.005 0.000 1.029 358 E HN 0.397 nan 8.360 nan 0.000 0.419 359 P HA -0.200 nan 4.420 nan 0.000 0.219 359 P C 0.838 178.047 177.300 -0.151 0.000 1.146 359 P CA 1.384 64.374 63.100 -0.184 0.000 0.808 359 P CB 0.278 31.821 31.700 -0.262 0.000 0.779 360 H N -0.281 118.774 119.070 -0.024 0.000 2.343 360 H HA 0.000 4.558 4.556 0.002 0.000 0.303 360 H C 2.281 177.594 175.328 -0.024 0.000 1.068 360 H CA 1.231 57.267 56.048 -0.021 0.000 1.359 360 H CB -0.522 29.230 29.762 -0.017 0.000 1.402 360 H HN 0.030 nan 8.280 nan 0.000 0.515 361 R N 1.313 121.870 120.500 0.096 0.000 2.081 361 R HA -0.079 4.263 4.340 0.002 0.000 0.235 361 R C 2.128 178.429 176.300 0.002 0.000 1.131 361 R CA 0.891 57.012 56.100 0.034 0.000 0.960 361 R CB -0.838 29.473 30.300 0.018 0.000 0.856 361 R HN 0.161 nan 8.270 nan 0.000 0.436 362 I N 0.949 121.509 120.570 -0.016 0.000 2.226 362 I HA -0.211 3.960 4.170 0.002 0.000 0.245 362 I C 2.143 178.244 176.117 -0.026 0.000 1.100 362 I CA 1.355 62.631 61.300 -0.041 0.000 1.374 362 I CB -1.223 36.736 38.000 -0.068 0.000 1.057 362 I HN 0.301 nan 8.210 nan 0.000 0.413 363 Q N 1.147 120.944 119.800 -0.005 0.000 2.124 363 Q HA -0.206 4.135 4.340 0.002 0.000 0.202 363 Q C 2.175 178.188 176.000 0.022 0.000 0.977 363 Q CA 1.678 57.486 55.803 0.009 0.000 0.850 363 Q CB -0.189 28.571 28.738 0.036 0.000 0.901 363 Q HN 0.538 nan 8.270 nan 0.000 0.429 364 Q N -0.418 119.398 119.800 0.026 0.000 2.020 364 Q HA -0.133 4.208 4.340 0.002 0.000 0.202 364 Q C 2.218 178.245 176.000 0.044 0.000 0.982 364 Q CA 1.568 57.388 55.803 0.029 0.000 0.838 364 Q CB -0.242 28.499 28.738 0.004 0.000 0.899 364 Q HN 0.444 nan 8.270 nan 0.000 0.423 365 I N 0.633 121.209 120.570 0.010 0.000 2.248 365 I HA -0.295 3.876 4.170 0.002 0.000 0.248 365 I C 1.964 178.122 176.117 0.068 0.000 1.107 365 I CA 0.787 62.101 61.300 0.023 0.000 1.373 365 I CB -0.188 37.794 38.000 -0.030 0.000 1.055 365 I HN 0.190 nan 8.210 nan 0.000 0.418 366 L N 0.389 121.629 121.223 0.027 0.000 2.044 366 L HA -0.158 4.184 4.340 0.002 0.000 0.205 366 L C 2.229 179.119 176.870 0.034 0.000 1.075 366 L CA 1.683 56.531 54.840 0.013 0.000 0.747 366 L CB -1.411 40.636 42.059 -0.019 0.000 0.903 366 L HN 0.266 nan 8.230 nan 0.000 0.435 367 N N -1.198 117.532 118.700 0.050 0.000 2.084 367 N HA -0.258 4.484 4.740 0.002 0.000 0.190 367 N C 1.926 177.479 175.510 0.072 0.000 1.030 367 N CA 1.303 54.382 53.050 0.048 0.000 0.849 367 N CB -0.588 37.931 38.487 0.053 0.000 1.012 367 N HN 0.312 nan 8.380 nan 0.000 0.423 368 Y N 1.984 122.276 120.300 -0.014 0.000 2.081 368 Y HA -0.177 4.374 4.550 0.002 0.000 0.280 368 Y C 2.336 178.232 175.900 -0.007 0.000 1.163 368 Y CA 1.512 59.607 58.100 -0.007 0.000 1.135 368 Y CB -0.567 37.886 38.460 -0.013 0.000 0.970 368 Y HN -0.015 nan 8.280 nan 0.000 0.498 369 I N 0.819 121.422 120.570 0.054 0.000 2.127 369 I HA -0.389 3.782 4.170 0.002 0.000 0.241 369 I C 2.569 178.632 176.117 -0.090 0.000 1.075 369 I CA 2.224 63.501 61.300 -0.038 0.000 1.334 369 I CB -0.599 37.414 38.000 0.022 0.000 1.040 369 I HN 0.320 nan 8.210 nan 0.000 0.405 370 K N 1.257 121.625 120.400 -0.053 0.000 2.103 370 K HA -0.120 4.201 4.320 0.002 0.000 0.207 370 K C 2.094 178.640 176.600 -0.090 0.000 1.048 370 K CA 1.678 57.929 56.287 -0.059 0.000 0.930 370 K CB -0.849 31.631 32.500 -0.034 0.000 0.716 370 K HN 0.325 nan 8.250 nan 0.000 0.444 371 G N 1.382 110.120 108.800 -0.104 0.000 2.421 371 G HA2 -0.287 3.674 3.960 0.002 0.000 0.216 371 G HA3 -0.287 3.674 3.960 0.002 0.000 0.216 371 G C 1.167 175.987 174.900 -0.134 0.000 1.171 371 G CA 1.130 46.164 45.100 -0.110 0.000 0.775 371 G HN 0.482 nan 8.290 nan 0.000 0.543 372 N N 0.096 118.641 118.700 -0.258 0.000 2.069 372 N HA -0.038 4.703 4.740 0.002 0.000 0.191 372 N C 2.060 177.386 175.510 -0.307 0.000 1.031 372 N CA 0.658 53.486 53.050 -0.370 0.000 0.852 372 N CB -0.223 38.104 38.487 -0.268 0.000 1.018 372 N HN 0.207 nan 8.380 nan 0.000 0.423 373 L N 0.584 121.693 121.223 -0.189 0.000 2.642 373 L HA -0.096 4.245 4.340 0.002 0.000 0.236 373 L C 2.095 178.877 176.870 -0.148 0.000 1.169 373 L CA 0.559 55.303 54.840 -0.160 0.000 0.851 373 L CB -0.111 41.884 42.059 -0.106 0.000 0.968 373 L HN 0.136 nan 8.230 nan 0.000 0.453 374 K N -0.301 120.007 120.400 -0.154 0.000 2.076 374 K HA -0.101 4.220 4.320 0.002 0.000 0.204 374 K C 1.959 178.421 176.600 -0.231 0.000 1.051 374 K CA 1.206 57.385 56.287 -0.181 0.000 0.949 374 K CB -0.016 32.354 32.500 -0.217 0.000 0.726 374 K HN 0.236 nan 8.250 nan 0.000 0.443 375 H N -0.674 118.175 119.070 -0.368 0.000 2.319 375 H HA -0.091 4.466 4.556 0.002 0.000 0.299 375 H C 1.869 177.085 175.328 -0.187 0.000 1.092 375 H CA 1.743 57.580 56.048 -0.351 0.000 1.302 375 H CB -0.399 28.905 29.762 -0.763 0.000 1.373 375 H HN -0.080 nan 8.280 nan 0.000 0.497 376 V N 0.068 119.928 119.914 -0.089 0.000 2.287 376 V HA -0.251 3.871 4.120 0.002 0.000 0.248 376 V C 2.418 178.515 176.094 0.004 0.000 1.053 376 V CA 1.660 63.926 62.300 -0.055 0.000 1.027 376 V CB -0.716 30.938 31.823 -0.283 0.000 0.646 376 V HN 0.280 nan 8.190 nan 0.000 0.447 377 V N -0.355 119.527 119.914 -0.052 0.000 2.660 377 V HA -0.198 3.924 4.120 0.002 0.000 0.257 377 V C 1.098 177.174 176.094 -0.029 0.000 1.088 377 V CA 1.450 63.723 62.300 -0.044 0.000 1.106 377 V CB -0.564 31.216 31.823 -0.073 0.000 0.686 377 V HN 0.383 nan 8.190 nan 0.000 0.481 378 I N 0.000 120.554 120.570 -0.026 0.000 2.984 378 I HA 0.000 4.171 4.170 0.002 0.000 0.288 378 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 378 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 378 I HN 0.000 nan 8.210 nan 0.000 0.494