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 3f07_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 LKHVVIEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.606 174.600 0.010 0.000 1.055 13 S CA 0.000 58.207 58.200 0.011 0.000 1.107 13 S CB 0.000 63.206 63.200 0.010 0.000 0.593 14 L N 1.063 122.290 121.223 0.006 0.000 2.616 14 L HA 0.442 4.788 4.340 0.009 0.000 0.229 14 L C 0.590 177.459 176.870 -0.001 0.000 1.110 14 L CA 0.431 55.273 54.840 0.002 0.000 0.884 14 L CB 0.102 42.161 42.059 0.001 0.000 1.115 14 L HN 0.433 nan 8.230 nan 0.000 0.481 15 V N 2.145 122.061 119.914 0.003 0.000 2.530 15 V HA 0.332 4.458 4.120 0.009 0.000 0.282 15 V C -2.038 174.059 176.094 0.006 0.000 1.048 15 V CA -1.673 60.630 62.300 0.004 0.000 0.997 15 V CB 1.278 33.106 31.823 0.009 0.000 0.987 15 V HN 0.050 nan 8.190 nan 0.000 0.477 16 P HA 0.187 nan 4.420 nan 0.000 0.271 16 P C -1.026 176.293 177.300 0.032 0.000 1.218 16 P CA -0.062 63.040 63.100 0.003 0.000 0.780 16 P CB 0.695 32.389 31.700 -0.010 0.000 0.901 17 V N 4.078 124.007 119.914 0.026 0.000 2.383 17 V HA 0.113 4.238 4.120 0.009 0.000 0.275 17 V C -0.462 175.688 176.094 0.094 0.000 1.036 17 V CA -0.247 62.082 62.300 0.048 0.000 0.889 17 V CB 0.272 32.099 31.823 0.006 0.000 0.985 17 V HN 0.417 nan 8.190 nan 0.000 0.459 18 Y N 6.540 126.838 120.300 -0.004 0.000 2.841 18 Y HA 0.521 5.077 4.550 0.009 0.000 0.329 18 Y C -0.002 175.929 175.900 0.051 0.000 1.062 18 Y CA -1.726 56.385 58.100 0.018 0.000 1.281 18 Y CB 0.397 38.911 38.460 0.090 0.000 1.147 18 Y HN 0.550 nan 8.280 nan 0.000 0.521 19 I N 6.991 127.424 120.570 -0.228 0.000 2.845 19 I HA -0.045 4.130 4.170 0.009 0.000 0.290 19 I C -0.492 175.363 176.117 -0.437 0.000 1.202 19 I CA 0.898 62.015 61.300 -0.306 0.000 1.406 19 I CB -0.907 36.909 38.000 -0.307 0.000 1.383 19 I HN 0.578 nan 8.210 nan 0.000 0.549 20 Y N 5.401 125.433 120.300 -0.446 0.000 2.592 20 Y HA 0.644 5.199 4.550 0.009 0.000 0.334 20 Y C -0.929 174.858 175.900 -0.188 0.000 1.136 20 Y CA -1.006 56.872 58.100 -0.370 0.000 1.042 20 Y CB 1.699 39.853 38.460 -0.510 0.000 1.325 20 Y HN 0.462 nan 8.280 nan 0.000 0.457 21 S N 6.091 120.782 115.700 -1.681 0.000 2.581 21 S HA 0.306 4.782 4.470 0.009 0.000 0.306 21 S C -2.709 171.295 174.600 -0.994 0.000 1.080 21 S CA -0.586 56.931 58.200 -1.139 0.000 0.925 21 S CB 1.509 64.428 63.200 -0.467 0.000 1.128 21 S HN 0.497 nan 8.310 nan 0.000 0.451 22 P HA -0.170 nan 4.420 nan 0.000 0.217 22 P C 0.879 178.128 177.300 -0.085 0.000 1.148 22 P CA 1.540 64.556 63.100 -0.141 0.000 0.834 22 P CB 0.185 31.926 31.700 0.069 0.000 0.783 23 E N -0.812 119.326 120.200 -0.103 0.000 2.051 23 E HA -0.188 4.168 4.350 0.009 0.000 0.192 23 E C 2.154 178.741 176.600 -0.022 0.000 0.991 23 E CA 1.034 57.410 56.400 -0.039 0.000 0.799 23 E CB -1.485 28.193 29.700 -0.038 0.000 0.748 23 E HN 0.290 nan 8.360 nan 0.000 0.449 24 Y N 0.952 121.125 120.300 -0.213 0.000 2.128 24 Y HA -0.237 4.318 4.550 0.009 0.000 0.284 24 Y C 2.084 177.891 175.900 -0.155 0.000 1.154 24 Y CA 1.178 59.151 58.100 -0.212 0.000 1.149 24 Y CB -0.484 37.802 38.460 -0.291 0.000 0.976 24 Y HN -0.118 nan 8.280 nan 0.000 0.505 25 V N -0.699 119.099 119.914 -0.194 0.000 2.332 25 V HA -0.320 3.805 4.120 0.009 0.000 0.248 25 V C 2.457 178.495 176.094 -0.093 0.000 1.055 25 V CA 2.136 64.343 62.300 -0.154 0.000 1.038 25 V CB -1.042 30.819 31.823 0.063 0.000 0.651 25 V HN 0.395 nan 8.190 nan 0.000 0.450 26 S N -0.393 115.289 115.700 -0.030 0.000 2.368 26 S HA -0.264 4.211 4.470 0.009 0.000 0.225 26 S C 1.927 176.525 174.600 -0.002 0.000 1.030 26 S CA 2.143 60.354 58.200 0.018 0.000 0.999 26 S CB -0.429 62.794 63.200 0.039 0.000 0.844 26 S HN 0.534 nan 8.310 nan 0.000 0.459 27 M N 1.639 121.207 119.600 -0.054 0.000 2.080 27 M HA -0.118 4.367 4.480 0.009 0.000 0.260 27 M C 2.053 178.315 176.300 -0.063 0.000 1.068 27 M CA 1.599 56.872 55.300 -0.045 0.000 1.109 27 M CB -1.032 31.515 32.600 -0.089 0.000 1.342 27 M HN 0.370 nan 8.290 nan 0.000 0.405 28 C N 0.575 119.719 119.300 -0.261 0.000 2.419 28 C HA -0.105 4.360 4.460 0.009 0.000 0.281 28 C C 2.147 177.182 174.990 0.074 0.000 1.336 28 C CA 0.817 59.699 59.018 -0.228 0.000 1.770 28 C CB -1.548 25.929 27.740 -0.439 0.000 1.929 28 C HN 0.561 nan 8.230 nan 0.000 0.509 29 D N 1.183 121.617 120.400 0.056 0.000 2.178 29 D HA -0.089 4.556 4.640 0.009 0.000 0.202 29 D C 2.268 178.664 176.300 0.160 0.000 0.974 29 D CA 1.716 55.781 54.000 0.108 0.000 0.841 29 D CB -0.406 40.452 40.800 0.096 0.000 0.953 29 D HN 0.619 nan 8.370 nan 0.000 0.478 30 S N 0.037 115.851 115.700 0.189 0.000 2.595 30 S HA -0.099 4.377 4.470 0.009 0.000 0.235 30 S C 0.849 175.565 174.600 0.195 0.000 0.974 30 S CA -0.283 58.027 58.200 0.183 0.000 0.942 30 S CB -0.374 62.932 63.200 0.177 0.000 0.766 30 S HN 0.134 nan 8.310 nan 0.000 0.536 31 L N 2.118 123.519 121.223 0.297 0.000 2.410 31 L HA 0.573 4.919 4.340 0.009 0.000 0.273 31 L C 1.223 178.200 176.870 0.179 0.000 1.144 31 L CA -0.034 54.941 54.840 0.225 0.000 0.863 31 L CB -0.131 42.192 42.059 0.439 0.000 1.140 31 L HN 0.189 nan 8.230 nan 0.000 0.463 32 A N 5.056 127.963 122.820 0.145 0.000 1.862 32 A HA -0.288 4.037 4.320 0.009 0.000 0.217 32 A C 2.065 179.721 177.584 0.121 0.000 1.251 32 A CA 2.124 54.243 52.037 0.136 0.000 0.673 32 A CB -0.817 18.278 19.000 0.158 0.000 0.843 32 A HN 0.884 nan 8.150 nan 0.000 0.458 33 K N -0.009 120.463 120.400 0.121 0.000 2.228 33 K HA -0.129 4.197 4.320 0.009 0.000 0.205 33 K C 0.725 177.350 176.600 0.042 0.000 1.045 33 K CA 1.678 57.946 56.287 -0.032 0.000 0.931 33 K CB -0.502 31.699 32.500 -0.498 0.000 0.727 33 K HN 0.763 nan 8.250 nan 0.000 0.458 34 I N -2.426 118.209 120.570 0.108 0.000 2.926 34 I HA 0.378 4.554 4.170 0.009 0.000 0.295 34 I C -2.722 173.455 176.117 0.099 0.000 1.463 34 I CA -2.230 59.132 61.300 0.102 0.000 0.892 34 I CB 1.438 39.504 38.000 0.110 0.000 1.874 34 I HN -0.223 nan 8.210 nan 0.000 0.620 35 P HA 0.035 nan 4.420 nan 0.000 0.267 35 P C 0.093 177.431 177.300 0.063 0.000 1.205 35 P CA 0.393 63.544 63.100 0.085 0.000 0.765 35 P CB 1.099 32.846 31.700 0.078 0.000 0.828 36 K N 1.066 121.512 120.400 0.077 0.000 3.495 36 K HA -0.221 4.104 4.320 0.009 0.000 0.315 36 K C 1.512 178.079 176.600 -0.055 0.000 1.301 36 K CA 1.154 57.476 56.287 0.057 0.000 0.985 36 K CB -1.484 31.088 32.500 0.120 0.000 1.244 36 K HN 0.585 nan 8.250 nan 0.000 0.433 37 R N 0.732 121.213 120.500 -0.032 0.000 2.073 37 R HA -0.075 4.271 4.340 0.009 0.000 0.234 37 R C 2.193 178.468 176.300 -0.041 0.000 1.134 37 R CA 1.821 57.877 56.100 -0.074 0.000 0.952 37 R CB -0.211 30.065 30.300 -0.040 0.000 0.850 37 R HN 0.306 nan 8.270 nan 0.000 0.433 38 A N 0.147 122.979 122.820 0.020 0.000 1.917 38 A HA -0.191 4.135 4.320 0.009 0.000 0.219 38 A C 2.238 179.873 177.584 0.085 0.000 1.182 38 A CA 2.142 54.211 52.037 0.054 0.000 0.633 38 A CB -0.635 18.349 19.000 -0.026 0.000 0.819 38 A HN 0.437 nan 8.150 nan 0.000 0.448 39 S N -0.687 115.041 115.700 0.048 0.000 2.355 39 S HA -0.136 4.339 4.470 0.009 0.000 0.222 39 S C 2.033 176.596 174.600 -0.062 0.000 1.031 39 S CA 1.678 59.944 58.200 0.109 0.000 0.993 39 S CB -0.395 62.923 63.200 0.196 0.000 0.859 39 S HN 0.576 nan 8.310 nan 0.000 0.453 40 M N 0.652 119.977 119.600 -0.459 0.000 2.144 40 M HA -0.126 4.360 4.480 0.009 0.000 0.260 40 M C 2.071 178.300 176.300 -0.118 0.000 1.067 40 M CA 1.242 56.158 55.300 -0.639 0.000 1.095 40 M CB -0.580 31.663 32.600 -0.595 0.000 1.365 40 M HN 0.185 nan 8.290 nan 0.000 0.406 41 V N -0.919 118.982 119.914 -0.023 0.000 2.283 41 V HA -0.271 3.854 4.120 0.009 0.000 0.243 41 V C 2.250 178.422 176.094 0.130 0.000 1.039 41 V CA 2.300 64.637 62.300 0.062 0.000 1.016 41 V CB -0.912 30.997 31.823 0.143 0.000 0.650 41 V HN 0.468 nan 8.190 nan 0.000 0.449 42 H N 0.078 119.228 119.070 0.133 0.000 2.352 42 H HA -0.162 4.400 4.556 0.009 0.000 0.299 42 H C 2.553 177.914 175.328 0.055 0.000 1.097 42 H CA 2.031 58.172 56.048 0.155 0.000 1.311 42 H CB -0.334 29.544 29.762 0.194 0.000 1.377 42 H HN 0.329 nan 8.280 nan 0.000 0.504 43 S N -0.824 114.918 115.700 0.069 0.000 2.365 43 S HA -0.151 4.325 4.470 0.009 0.000 0.225 43 S C 2.092 176.642 174.600 -0.083 0.000 1.039 43 S CA 1.389 59.648 58.200 0.098 0.000 1.033 43 S CB -0.527 62.978 63.200 0.508 0.000 0.887 43 S HN 0.425 nan 8.310 nan 0.000 0.447 44 L N 1.205 122.355 121.223 -0.122 0.000 2.156 44 L HA 0.245 4.590 4.340 0.009 0.000 0.208 44 L C 1.888 178.658 176.870 -0.168 0.000 1.095 44 L CA 1.427 56.093 54.840 -0.291 0.000 0.770 44 L CB -0.475 41.471 42.059 -0.189 0.000 0.914 44 L HN 0.378 nan 8.230 nan 0.000 0.439 45 I N -0.738 119.725 120.570 -0.178 0.000 2.493 45 I HA -0.229 3.946 4.170 0.009 0.000 0.254 45 I C 2.349 178.267 176.117 -0.331 0.000 1.160 45 I CA 1.141 62.319 61.300 -0.204 0.000 1.445 45 I CB -0.132 37.750 38.000 -0.197 0.000 1.086 45 I HN 0.399 nan 8.210 nan 0.000 0.433 46 E N 1.120 121.021 120.200 -0.499 0.000 2.112 46 E HA -0.137 4.218 4.350 0.009 0.000 0.190 46 E C 2.295 178.643 176.600 -0.421 0.000 0.979 46 E CA 0.935 56.874 56.400 -0.769 0.000 0.814 46 E CB 0.041 29.283 29.700 -0.762 0.000 0.762 46 E HN 0.438 nan 8.360 nan 0.000 0.460 47 A N -0.151 122.507 122.820 -0.270 0.000 2.019 47 A HA -0.147 4.179 4.320 0.009 0.000 0.219 47 A C 1.277 178.732 177.584 -0.214 0.000 1.164 47 A CA 0.979 52.885 52.037 -0.218 0.000 0.644 47 A CB -0.471 18.336 19.000 -0.322 0.000 0.805 47 A HN 0.390 nan 8.150 nan 0.000 0.449 48 Y N -1.012 119.165 120.300 -0.205 0.000 2.468 48 Y HA 0.418 4.973 4.550 0.009 0.000 0.268 48 Y C 1.409 177.253 175.900 -0.092 0.000 1.177 48 Y CA -0.095 57.927 58.100 -0.129 0.000 1.265 48 Y CB -0.211 38.174 38.460 -0.126 0.000 1.103 48 Y HN 0.409 nan 8.280 nan 0.000 0.522 49 A N 0.425 123.241 122.820 -0.007 0.000 2.364 49 A HA -0.256 4.069 4.320 0.009 0.000 0.288 49 A C 0.919 178.626 177.584 0.205 0.000 1.433 49 A CA 1.003 53.104 52.037 0.107 0.000 0.757 49 A CB -1.910 17.184 19.000 0.157 0.000 1.098 49 A HN 0.661 nan 8.150 nan 0.000 0.380 50 L N -0.815 120.468 121.223 0.100 0.000 2.307 50 L HA -0.020 4.325 4.340 0.009 0.000 0.211 50 L C 2.366 179.297 176.870 0.101 0.000 1.099 50 L CA 1.119 55.992 54.840 0.055 0.000 0.816 50 L CB -0.546 41.481 42.059 -0.054 0.000 0.952 50 L HN 0.926 nan 8.230 nan 0.000 0.455 51 H N -0.339 118.653 119.070 -0.131 0.000 2.390 51 H HA -0.171 4.390 4.556 0.009 0.000 0.298 51 H C 1.790 177.109 175.328 -0.014 0.000 1.106 51 H CA 1.060 57.050 56.048 -0.096 0.000 1.297 51 H CB -0.303 29.432 29.762 -0.045 0.000 1.375 51 H HN 0.230 nan 8.280 nan 0.000 0.509 52 K N 0.599 120.952 120.400 -0.078 0.000 2.211 52 K HA -0.130 4.195 4.320 0.009 0.000 0.204 52 K C 1.684 178.259 176.600 -0.043 0.000 1.047 52 K CA 1.468 57.654 56.287 -0.168 0.000 0.935 52 K CB 0.002 32.429 32.500 -0.122 0.000 0.728 52 K HN 0.587 nan 8.250 nan 0.000 0.452 53 Q N -0.277 119.526 119.800 0.004 0.000 2.280 53 Q HA 0.193 4.539 4.340 0.009 0.000 0.202 53 Q C 0.151 176.156 176.000 0.008 0.000 0.903 53 Q CA 0.060 55.865 55.803 0.003 0.000 0.948 53 Q CB 0.374 29.114 28.738 0.004 0.000 1.058 53 Q HN 0.252 nan 8.270 nan 0.000 0.493 54 M N -0.543 119.071 119.600 0.023 0.000 2.719 54 M HA 0.425 4.911 4.480 0.009 0.000 0.291 54 M C -0.556 175.790 176.300 0.076 0.000 1.264 54 M CA -0.851 54.478 55.300 0.050 0.000 0.811 54 M CB 2.386 35.025 32.600 0.064 0.000 1.756 54 M HN -0.187 nan 8.290 nan 0.000 0.464 55 R N 1.523 122.079 120.500 0.092 0.000 2.215 55 R HA 0.495 4.840 4.340 0.009 0.000 0.337 55 R C -1.463 174.916 176.300 0.132 0.000 1.010 55 R CA -0.594 55.558 56.100 0.086 0.000 0.871 55 R CB 0.298 30.630 30.300 0.052 0.000 1.134 55 R HN 0.476 nan 8.270 nan 0.000 0.477 56 I N 3.998 124.662 120.570 0.156 0.000 2.634 56 I HA 0.109 4.284 4.170 0.009 0.000 0.284 56 I C -0.088 176.082 176.117 0.087 0.000 1.124 56 I CA 0.076 61.490 61.300 0.190 0.000 1.417 56 I CB 1.336 39.492 38.000 0.260 0.000 1.396 56 I HN 0.197 nan 8.210 nan 0.000 0.571 57 V N 5.243 125.175 119.914 0.029 0.000 2.733 57 V HA 0.338 4.463 4.120 0.009 0.000 0.306 57 V C -0.213 175.810 176.094 -0.119 0.000 1.084 57 V CA -1.227 61.048 62.300 -0.041 0.000 0.905 57 V CB 1.900 33.690 31.823 -0.056 0.000 1.010 57 V HN 0.570 nan 8.190 nan 0.000 0.424 58 K N 4.042 124.367 120.400 -0.124 0.000 2.249 58 K HA 0.390 4.715 4.320 0.009 0.000 0.280 58 K C -2.569 173.892 176.600 -0.231 0.000 1.033 58 K CA -1.494 54.679 56.287 -0.190 0.000 0.946 58 K CB 1.051 33.466 32.500 -0.142 0.000 1.005 58 K HN 0.373 nan 8.250 nan 0.000 0.469 59 P HA 0.053 nan 4.420 nan 0.000 0.270 59 P C -1.016 176.131 177.300 -0.255 0.000 1.242 59 P CA -0.207 62.653 63.100 -0.399 0.000 0.768 59 P CB 0.456 31.712 31.700 -0.741 0.000 0.820 60 K N 3.574 123.860 120.400 -0.190 0.000 2.111 60 K HA 0.153 4.479 4.320 0.009 0.000 0.249 60 K C -0.415 176.118 176.600 -0.113 0.000 1.157 60 K CA -0.269 55.943 56.287 -0.124 0.000 1.048 60 K CB -0.844 31.602 32.500 -0.090 0.000 1.498 60 K HN 0.191 nan 8.250 nan 0.000 0.344 61 V N 2.879 122.725 119.914 -0.112 0.000 2.800 61 V HA -0.217 3.908 4.120 0.009 0.000 0.299 61 V C 0.751 176.805 176.094 -0.068 0.000 1.151 61 V CA 0.449 62.693 62.300 -0.093 0.000 1.297 61 V CB -0.687 31.096 31.823 -0.067 0.000 0.835 61 V HN 0.771 nan 8.190 nan 0.000 0.484 62 A N 5.703 128.481 122.820 -0.070 0.000 2.567 62 A HA 0.384 4.710 4.320 0.009 0.000 0.240 62 A C 0.905 178.479 177.584 -0.017 0.000 1.053 62 A CA 0.506 52.522 52.037 -0.036 0.000 0.755 62 A CB 0.032 19.019 19.000 -0.021 0.000 0.978 62 A HN 1.329 nan 8.150 nan 0.000 0.507 63 S N 2.719 118.428 115.700 0.015 0.000 2.603 63 S HA 0.277 4.752 4.470 0.009 0.000 0.268 63 S C 1.074 175.720 174.600 0.077 0.000 1.317 63 S CA 0.204 58.430 58.200 0.042 0.000 1.012 63 S CB 0.554 63.778 63.200 0.040 0.000 0.926 63 S HN 0.913 nan 8.310 nan 0.000 0.539 64 M N 1.139 120.809 119.600 0.117 0.000 2.106 64 M HA -0.131 4.355 4.480 0.009 0.000 0.259 64 M C 1.962 178.342 176.300 0.133 0.000 1.068 64 M CA 2.224 57.626 55.300 0.169 0.000 1.100 64 M CB -1.074 31.625 32.600 0.164 0.000 1.351 64 M HN 0.972 nan 8.290 nan 0.000 0.404 65 E N -0.525 119.733 120.200 0.097 0.000 2.106 65 E HA -0.211 4.144 4.350 0.009 0.000 0.192 65 E C 1.783 178.437 176.600 0.091 0.000 0.984 65 E CA 1.461 57.912 56.400 0.085 0.000 0.806 65 E CB -0.114 29.623 29.700 0.061 0.000 0.750 65 E HN 0.721 nan 8.360 nan 0.000 0.458 66 E N 0.094 120.345 120.200 0.085 0.000 2.047 66 E HA -0.171 4.184 4.350 0.009 0.000 0.191 66 E C 2.186 178.862 176.600 0.128 0.000 0.987 66 E CA 1.303 57.755 56.400 0.086 0.000 0.799 66 E CB -0.089 29.648 29.700 0.061 0.000 0.752 66 E HN 0.367 nan 8.360 nan 0.000 0.449 67 M N 0.466 120.155 119.600 0.149 0.000 2.213 67 M HA -0.112 4.374 4.480 0.009 0.000 0.263 67 M C 2.278 178.747 176.300 0.281 0.000 1.062 67 M CA 1.154 56.593 55.300 0.232 0.000 1.105 67 M CB -0.168 32.560 32.600 0.213 0.000 1.385 67 M HN 0.064 nan 8.290 nan 0.000 0.417 68 A N 0.282 123.226 122.820 0.208 0.000 2.239 68 A HA -0.062 4.264 4.320 0.009 0.000 0.209 68 A C 2.017 179.686 177.584 0.142 0.000 1.171 68 A CA 1.481 53.627 52.037 0.182 0.000 0.768 68 A CB -1.093 17.988 19.000 0.135 0.000 0.790 68 A HN 0.608 nan 8.150 nan 0.000 0.478 69 T N -5.010 109.636 114.554 0.153 0.000 3.113 69 T HA 0.049 4.405 4.350 0.009 0.000 0.263 69 T C 0.950 175.749 174.700 0.166 0.000 1.143 69 T CA 1.298 63.476 62.100 0.130 0.000 1.090 69 T CB -0.277 68.664 68.868 0.121 0.000 0.922 69 T HN 0.518 nan 8.240 nan 0.000 0.521 70 F N 0.256 120.196 119.950 -0.016 0.000 2.764 70 F HA 0.370 4.902 4.527 0.008 0.000 0.342 70 F C 0.170 175.865 175.800 -0.175 0.000 0.873 70 F CA -0.785 57.129 58.000 -0.145 0.000 1.086 70 F CB 0.670 39.521 39.000 -0.248 0.000 0.937 70 F HN 0.093 nan 8.300 nan 0.000 0.623 71 H N 1.706 120.731 119.070 -0.076 0.000 2.467 71 H HA 0.342 4.903 4.556 0.009 0.000 0.331 71 H C 0.263 175.597 175.328 0.010 0.000 1.120 71 H CA 0.310 56.297 56.048 -0.102 0.000 1.270 71 H CB 1.465 31.354 29.762 0.212 0.000 1.466 71 H HN 0.119 nan 8.280 nan 0.000 0.504 72 T N -0.261 114.383 114.554 0.150 0.000 2.926 72 T HA -0.024 4.331 4.350 0.009 0.000 0.307 72 T C 0.788 175.604 174.700 0.194 0.000 1.059 72 T CA -0.490 61.692 62.100 0.136 0.000 1.122 72 T CB 0.632 69.578 68.868 0.129 0.000 0.972 72 T HN 0.396 nan 8.240 nan 0.000 0.545 73 D N 2.021 122.499 120.400 0.129 0.000 2.117 73 D HA -0.014 4.632 4.640 0.009 0.000 0.197 73 D C 2.380 178.741 176.300 0.101 0.000 0.987 73 D CA 1.698 55.761 54.000 0.105 0.000 0.829 73 D CB -0.582 40.259 40.800 0.068 0.000 0.961 73 D HN 0.761 nan 8.370 nan 0.000 0.460 74 A N 0.136 123.034 122.820 0.131 0.000 1.903 74 A HA -0.287 4.038 4.320 0.009 0.000 0.219 74 A C 2.161 179.849 177.584 0.173 0.000 1.191 74 A CA 1.725 53.856 52.037 0.156 0.000 0.638 74 A CB -1.155 17.976 19.000 0.217 0.000 0.823 74 A HN 0.411 nan 8.150 nan 0.000 0.451 75 Y N 0.307 120.702 120.300 0.158 0.000 2.109 75 Y HA -0.104 4.452 4.550 0.010 0.000 0.285 75 Y C 2.036 177.928 175.900 -0.014 0.000 1.131 75 Y CA 1.726 59.888 58.100 0.103 0.000 1.121 75 Y CB -0.585 38.008 38.460 0.221 0.000 0.987 75 Y HN 0.199 nan 8.280 nan 0.000 0.495 76 L N 0.160 121.308 121.223 -0.126 0.000 2.081 76 L HA -0.318 4.028 4.340 0.009 0.000 0.212 76 L C 2.503 179.238 176.870 -0.225 0.000 1.080 76 L CA 1.825 56.585 54.840 -0.132 0.000 0.754 76 L CB -0.646 41.493 42.059 0.133 0.000 0.893 76 L HN 0.383 nan 8.230 nan 0.000 0.433 77 Q N -1.316 118.372 119.800 -0.187 0.000 2.049 77 Q HA -0.227 4.118 4.340 0.009 0.000 0.198 77 Q C 2.192 178.026 176.000 -0.276 0.000 0.971 77 Q CA 1.464 57.132 55.803 -0.225 0.000 0.833 77 Q CB -0.289 28.382 28.738 -0.110 0.000 0.896 77 Q HN 0.607 nan 8.270 nan 0.000 0.434 78 H N 0.759 119.570 119.070 -0.431 0.000 2.387 78 H HA -0.089 4.472 4.556 0.009 0.000 0.299 78 H C 2.147 177.143 175.328 -0.554 0.000 1.090 78 H CA 0.853 56.575 56.048 -0.544 0.000 1.332 78 H CB 0.102 29.307 29.762 -0.929 0.000 1.386 78 H HN 0.218 nan 8.280 nan 0.000 0.516 79 L N 0.670 121.467 121.223 -0.711 0.000 2.131 79 L HA -0.196 4.149 4.340 0.009 0.000 0.210 79 L C 2.714 179.332 176.870 -0.420 0.000 1.092 79 L CA 1.335 55.800 54.840 -0.624 0.000 0.759 79 L CB -0.259 41.447 42.059 -0.589 0.000 0.903 79 L HN 0.411 nan 8.230 nan 0.000 0.435 80 Q N -0.064 119.414 119.800 -0.537 0.000 1.990 80 Q HA -0.240 4.106 4.340 0.009 0.000 0.200 80 Q C 2.094 177.860 176.000 -0.391 0.000 0.980 80 Q CA 1.773 57.145 55.803 -0.718 0.000 0.832 80 Q CB 0.059 28.203 28.738 -0.990 0.000 0.897 80 Q HN 0.435 nan 8.270 nan 0.000 0.427 81 K N 0.067 120.288 120.400 -0.299 0.000 1.990 81 K HA -0.247 4.079 4.320 0.009 0.000 0.225 81 K C 2.114 178.641 176.600 -0.122 0.000 1.053 81 K CA 2.371 58.571 56.287 -0.146 0.000 0.982 81 K CB -1.122 31.369 32.500 -0.014 0.000 0.734 81 K HN 0.344 nan 8.250 nan 0.000 0.448 82 V N -0.291 119.520 119.914 -0.171 0.000 2.428 82 V HA -0.313 3.813 4.120 0.009 0.000 0.255 82 V C 2.370 178.390 176.094 -0.123 0.000 1.080 82 V CA 2.472 64.690 62.300 -0.136 0.000 1.083 82 V CB -0.906 30.718 31.823 -0.332 0.000 0.665 82 V HN 0.436 nan 8.190 nan 0.000 0.461 83 S N 1.526 117.136 115.700 -0.150 0.000 2.351 83 S HA -0.363 4.112 4.470 0.009 0.000 0.220 83 S C 2.224 176.796 174.600 -0.047 0.000 1.035 83 S CA 2.290 60.439 58.200 -0.085 0.000 1.031 83 S CB -0.541 62.649 63.200 -0.017 0.000 0.928 83 S HN 0.984 nan 8.310 nan 0.000 0.433 84 Q N 0.509 120.279 119.800 -0.050 0.000 2.167 84 Q HA -0.077 4.268 4.340 0.009 0.000 0.202 84 Q C 1.766 177.754 176.000 -0.022 0.000 0.970 84 Q CA 1.763 57.549 55.803 -0.029 0.000 0.855 84 Q CB -0.395 28.320 28.738 -0.039 0.000 0.911 84 Q HN 0.697 nan 8.270 nan 0.000 0.438 85 E N -0.067 120.118 120.200 -0.025 0.000 2.004 85 E HA 0.057 4.412 4.350 0.009 0.000 0.192 85 E C 1.202 177.796 176.600 -0.009 0.000 0.987 85 E CA 0.917 57.310 56.400 -0.013 0.000 0.822 85 E CB -0.079 29.619 29.700 -0.003 0.000 0.779 85 E HN 0.581 nan 8.360 nan 0.000 0.458 86 G N 0.546 109.341 108.800 -0.009 0.000 3.254 86 G HA2 -0.132 3.834 3.960 0.009 0.000 0.219 86 G HA3 -0.132 3.834 3.960 0.009 0.000 0.219 86 G C -0.636 174.268 174.900 0.006 0.000 0.964 86 G CA -0.101 44.996 45.100 -0.005 0.000 0.823 86 G HN 0.292 nan 8.290 nan 0.000 0.579 87 D N 0.729 121.147 120.400 0.029 0.000 3.992 87 D HA -0.069 4.576 4.640 0.009 0.000 0.250 87 D C -0.577 175.761 176.300 0.065 0.000 1.040 87 D CA 0.698 54.751 54.000 0.088 0.000 1.125 87 D CB -1.097 39.739 40.800 0.060 0.000 0.900 87 D HN 0.172 nan 8.370 nan 0.000 0.410 88 D N 3.446 123.860 120.400 0.023 0.000 2.826 88 D HA 0.109 4.754 4.640 0.009 0.000 0.229 88 D C -0.122 176.159 176.300 -0.032 0.000 1.091 88 D CA 0.108 54.090 54.000 -0.031 0.000 1.061 88 D CB -0.457 40.292 40.800 -0.084 0.000 1.155 88 D HN 0.391 nan 8.370 nan 0.000 0.450 89 D N 0.838 121.259 120.400 0.035 0.000 3.061 89 D HA -0.238 4.407 4.640 0.009 0.000 0.203 89 D C 0.093 176.429 176.300 0.060 0.000 1.245 89 D CA 0.810 54.846 54.000 0.061 0.000 0.812 89 D CB -1.064 39.754 40.800 0.030 0.000 0.857 89 D HN 0.472 nan 8.370 nan 0.000 0.387 90 H N 0.996 120.110 119.070 0.073 0.000 3.107 90 H HA -0.025 4.536 4.556 0.009 0.000 0.342 90 H C -0.697 174.673 175.328 0.070 0.000 1.076 90 H CA -0.091 56.017 56.048 0.099 0.000 1.356 90 H CB 0.522 30.407 29.762 0.206 0.000 1.281 90 H HN 0.233 nan 8.280 nan 0.000 0.604 91 P HA -0.083 nan 4.420 nan 0.000 0.222 91 P C 0.068 177.434 177.300 0.110 0.000 1.153 91 P CA 1.224 64.363 63.100 0.065 0.000 0.798 91 P CB 0.556 32.269 31.700 0.021 0.000 0.796 92 D N -2.354 118.162 120.400 0.193 0.000 2.500 92 D HA 0.077 4.722 4.640 0.009 0.000 0.217 92 D C 1.475 177.927 176.300 0.255 0.000 1.159 92 D CA -0.052 54.046 54.000 0.163 0.000 0.828 92 D CB -0.721 40.148 40.800 0.116 0.000 1.039 92 D HN -0.165 nan 8.370 nan 0.000 0.512 93 S N 0.486 116.404 115.700 0.362 0.000 2.444 93 S HA -0.135 4.340 4.470 0.009 0.000 0.244 93 S C 1.682 176.463 174.600 0.302 0.000 1.025 93 S CA 0.900 59.339 58.200 0.398 0.000 0.995 93 S CB -0.386 63.001 63.200 0.312 0.000 0.781 93 S HN 0.431 nan 8.310 nan 0.000 0.496 94 I N 0.554 121.237 120.570 0.188 0.000 3.059 94 I HA -0.024 4.152 4.170 0.009 0.000 0.270 94 I C 2.225 178.382 176.117 0.067 0.000 1.238 94 I CA 0.668 62.036 61.300 0.113 0.000 1.478 94 I CB -0.229 37.808 38.000 0.061 0.000 1.097 94 I HN 0.178 nan 8.210 nan 0.000 0.455 95 E N 1.138 121.360 120.200 0.036 0.000 2.418 95 E HA -0.148 4.208 4.350 0.009 0.000 0.197 95 E C 0.181 176.566 176.600 -0.358 0.000 1.026 95 E CA 1.150 57.425 56.400 -0.209 0.000 0.862 95 E CB 0.013 29.502 29.700 -0.353 0.000 0.799 95 E HN 0.578 nan 8.360 nan 0.000 0.518 96 Y N -1.675 118.702 120.300 0.128 0.000 2.629 96 Y HA 0.379 4.935 4.550 0.011 0.000 0.282 96 Y C 1.310 177.305 175.900 0.159 0.000 0.994 96 Y CA -0.263 57.952 58.100 0.192 0.000 1.126 96 Y CB 0.937 39.667 38.460 0.450 0.000 1.187 96 Y HN 0.062 nan 8.280 nan 0.000 0.600 97 G N 0.067 108.976 108.800 0.181 0.000 2.413 97 G HA2 -0.351 3.614 3.960 0.009 0.000 0.259 97 G HA3 -0.351 3.614 3.960 0.009 0.000 0.259 97 G C 0.317 175.289 174.900 0.119 0.000 1.003 97 G CA 0.321 45.489 45.100 0.114 0.000 0.629 97 G HN 0.247 nan 8.290 nan 0.000 0.548 98 L N 1.383 122.722 121.223 0.194 0.000 2.601 98 L HA 0.456 4.801 4.340 0.009 0.000 0.277 98 L C 1.283 178.210 176.870 0.095 0.000 1.219 98 L CA 1.980 56.906 54.840 0.142 0.000 0.915 98 L CB -0.210 41.911 42.059 0.102 0.000 1.160 98 L HN 0.873 nan 8.230 nan 0.000 0.494 99 G N 2.897 111.731 108.800 0.057 0.000 2.498 99 G HA2 -0.017 3.948 3.960 0.009 0.000 0.181 99 G HA3 -0.017 3.948 3.960 0.009 0.000 0.181 99 G C 0.060 174.997 174.900 0.062 0.000 1.169 99 G CA -0.182 44.954 45.100 0.059 0.000 0.992 99 G HN 0.306 nan 8.290 nan 0.000 0.490 100 Y N 1.386 121.627 120.300 -0.099 0.000 2.097 100 Y HA -0.018 4.537 4.550 0.009 0.000 0.282 100 Y C 2.434 178.187 175.900 -0.245 0.000 1.152 100 Y CA 2.698 60.723 58.100 -0.124 0.000 1.136 100 Y CB -0.144 38.256 38.460 -0.099 0.000 0.975 100 Y HN 0.341 nan 8.280 nan 0.000 0.498 101 D N -1.863 118.365 120.400 -0.288 0.000 2.363 101 D HA 0.019 4.664 4.640 0.009 0.000 0.226 101 D C 0.010 175.685 176.300 -1.042 0.000 1.020 101 D CA 0.651 54.218 54.000 -0.721 0.000 0.892 101 D CB -0.248 40.201 40.800 -0.586 0.000 0.900 101 D HN 0.108 nan 8.370 nan 0.000 0.531 102 C N 2.182 121.165 119.300 -0.529 0.000 3.432 102 C HA 0.211 4.676 4.460 0.009 0.000 0.242 102 C C -2.330 172.672 174.990 0.020 0.000 1.152 102 C CA -1.400 57.426 59.018 -0.321 0.000 1.242 102 C CB 0.405 28.038 27.740 -0.178 0.000 1.802 102 C HN 0.119 nan 8.230 nan 0.000 0.577 103 P HA 0.093 nan 4.420 nan 0.000 0.269 103 P C -0.168 177.160 177.300 0.046 0.000 1.211 103 P CA 0.542 63.675 63.100 0.054 0.000 0.781 103 P CB 0.943 32.677 31.700 0.057 0.000 0.877 104 A N 1.128 123.941 122.820 -0.011 0.000 3.213 104 A HA 0.324 4.650 4.320 0.009 0.000 0.308 104 A C 1.005 178.531 177.584 -0.096 0.000 1.177 104 A CA -0.291 51.689 52.037 -0.096 0.000 1.010 104 A CB -1.234 17.724 19.000 -0.070 0.000 1.092 104 A HN 0.626 nan 8.150 nan 0.000 0.583 105 T N -1.664 112.833 114.554 -0.095 0.000 2.649 105 T HA 0.056 4.412 4.350 0.009 0.000 0.337 105 T C 0.204 174.857 174.700 -0.079 0.000 1.070 105 T CA -0.089 61.972 62.100 -0.064 0.000 1.052 105 T CB 0.419 69.258 68.868 -0.049 0.000 0.994 105 T HN 0.456 nan 8.240 nan 0.000 0.544 106 E N 0.328 120.506 120.200 -0.037 0.000 2.259 106 E HA 0.368 4.723 4.350 0.009 0.000 0.281 106 E C 1.143 177.738 176.600 -0.008 0.000 1.037 106 E CA 0.825 57.211 56.400 -0.023 0.000 0.854 106 E CB 0.492 30.191 29.700 -0.001 0.000 1.051 106 E HN 1.181 nan 8.360 nan 0.000 0.409 107 G N 4.309 113.108 108.800 -0.001 0.000 2.149 107 G HA2 -0.269 3.696 3.960 0.009 0.000 0.235 107 G HA3 -0.269 3.696 3.960 0.009 0.000 0.235 107 G C 0.731 175.667 174.900 0.060 0.000 1.018 107 G CA 0.439 45.568 45.100 0.048 0.000 0.728 107 G HN 0.671 nan 8.290 nan 0.000 0.508 108 I N -3.341 117.204 120.570 -0.042 0.000 3.291 108 I HA 0.381 4.556 4.170 0.009 0.000 0.279 108 I C 1.988 178.123 176.117 0.029 0.000 1.294 108 I CA 0.681 61.910 61.300 -0.117 0.000 1.428 108 I CB -0.256 37.420 38.000 -0.539 0.000 1.070 108 I HN 0.114 nan 8.210 nan 0.000 0.478 109 F N 2.748 122.654 119.950 -0.073 0.000 2.118 109 F HA -0.096 4.436 4.527 0.009 0.000 0.293 109 F C 2.104 177.931 175.800 0.045 0.000 1.102 109 F CA 1.580 59.552 58.000 -0.047 0.000 1.247 109 F CB -0.310 38.638 39.000 -0.087 0.000 1.017 109 F HN 0.067 nan 8.300 nan 0.000 0.475 110 D N -0.683 119.759 120.400 0.070 0.000 2.182 110 D HA -0.264 4.381 4.640 0.009 0.000 0.201 110 D C 2.023 178.325 176.300 0.003 0.000 0.986 110 D CA 1.562 55.558 54.000 -0.007 0.000 0.847 110 D CB -0.874 39.979 40.800 0.087 0.000 0.942 110 D HN 0.441 nan 8.370 nan 0.000 0.467 111 Y N 2.031 122.309 120.300 -0.037 0.000 2.070 111 Y HA -0.253 4.302 4.550 0.009 0.000 0.280 111 Y C 2.468 178.382 175.900 0.023 0.000 1.148 111 Y CA 2.198 60.309 58.100 0.018 0.000 1.125 111 Y CB -0.382 38.116 38.460 0.062 0.000 0.975 111 Y HN -0.037 nan 8.280 nan 0.000 0.492 112 A N 0.955 123.942 122.820 0.278 0.000 1.842 112 A HA -0.275 4.050 4.320 0.009 0.000 0.217 112 A C 2.459 180.022 177.584 -0.035 0.000 1.206 112 A CA 2.740 54.890 52.037 0.189 0.000 0.630 112 A CB -1.850 17.218 19.000 0.114 0.000 0.839 112 A HN 0.749 nan 8.150 nan 0.000 0.447 113 A N -0.452 122.221 122.820 -0.245 0.000 1.940 113 A HA -0.040 4.286 4.320 0.009 0.000 0.221 113 A C 2.530 180.038 177.584 -0.127 0.000 1.190 113 A CA 2.993 54.879 52.037 -0.252 0.000 0.647 113 A CB -1.233 17.506 19.000 -0.435 0.000 0.821 113 A HN 1.351 nan 8.150 nan 0.000 0.457 114 A N -0.333 122.428 122.820 -0.097 0.000 1.883 114 A HA -0.102 4.224 4.320 0.009 0.000 0.217 114 A C 2.186 179.780 177.584 0.017 0.000 1.186 114 A CA 1.635 53.655 52.037 -0.028 0.000 0.624 114 A CB -0.582 18.431 19.000 0.021 0.000 0.822 114 A HN 0.529 nan 8.150 nan 0.000 0.444 115 I N -0.603 119.971 120.570 0.008 0.000 2.133 115 I HA -0.171 4.005 4.170 0.009 0.000 0.238 115 I C 2.793 178.884 176.117 -0.044 0.000 1.074 115 I CA 1.166 62.472 61.300 0.011 0.000 1.342 115 I CB -0.877 37.024 38.000 -0.166 0.000 1.053 115 I HN 0.405 nan 8.210 nan 0.000 0.404 116 G N 0.544 109.338 108.800 -0.011 0.000 2.469 116 G HA2 -0.237 3.729 3.960 0.009 0.000 0.220 116 G HA3 -0.237 3.729 3.960 0.009 0.000 0.220 116 G C 1.658 176.538 174.900 -0.034 0.000 1.136 116 G CA 1.006 46.115 45.100 0.016 0.000 0.759 116 G HN 0.527 nan 8.290 nan 0.000 0.562 117 G N 1.062 109.818 108.800 -0.074 0.000 2.404 117 G HA2 0.062 4.027 3.960 0.009 0.000 0.215 117 G HA3 0.062 4.027 3.960 0.009 0.000 0.215 117 G C 2.094 176.893 174.900 -0.169 0.000 1.174 117 G CA 1.536 46.572 45.100 -0.107 0.000 0.780 117 G HN 0.653 nan 8.290 nan 0.000 0.537 118 A N 0.428 123.087 122.820 -0.269 0.000 1.884 118 A HA -0.132 4.194 4.320 0.009 0.000 0.219 118 A C 2.520 179.964 177.584 -0.233 0.000 1.197 118 A CA 2.782 54.590 52.037 -0.382 0.000 0.637 118 A CB -1.264 17.355 19.000 -0.635 0.000 0.827 118 A HN 0.310 nan 8.150 nan 0.000 0.450 119 T N 0.122 114.580 114.554 -0.160 0.000 2.759 119 T HA -0.100 4.255 4.350 0.009 0.000 0.269 119 T C 1.762 176.412 174.700 -0.083 0.000 1.042 119 T CA 1.534 63.566 62.100 -0.114 0.000 1.140 119 T CB -0.427 68.398 68.868 -0.073 0.000 0.864 119 T HN 0.436 nan 8.240 nan 0.000 0.455 120 I N 0.885 121.414 120.570 -0.069 0.000 2.252 120 I HA -0.163 4.012 4.170 0.009 0.000 0.245 120 I C 2.717 178.801 176.117 -0.055 0.000 1.102 120 I CA 1.041 62.316 61.300 -0.041 0.000 1.385 120 I CB -0.611 37.373 38.000 -0.026 0.000 1.064 120 I HN 0.225 nan 8.210 nan 0.000 0.414 121 T N 0.886 115.384 114.554 -0.093 0.000 2.652 121 T HA -0.222 4.133 4.350 0.009 0.000 0.267 121 T C 2.107 176.757 174.700 -0.083 0.000 1.039 121 T CA 1.626 63.667 62.100 -0.098 0.000 1.153 121 T CB -0.420 68.359 68.868 -0.149 0.000 0.863 121 T HN 0.485 nan 8.240 nan 0.000 0.428 122 A N 1.627 124.384 122.820 -0.106 0.000 1.903 122 A HA -0.072 4.253 4.320 0.009 0.000 0.219 122 A C 2.650 180.205 177.584 -0.049 0.000 1.191 122 A CA 2.357 54.338 52.037 -0.093 0.000 0.638 122 A CB -1.285 17.640 19.000 -0.125 0.000 0.823 122 A HN 0.555 nan 8.150 nan 0.000 0.451 123 A N -1.979 120.821 122.820 -0.032 0.000 1.933 123 A HA -0.180 4.145 4.320 0.009 0.000 0.218 123 A C 2.160 179.767 177.584 0.039 0.000 1.175 123 A CA 1.811 53.856 52.037 0.014 0.000 0.628 123 A CB -0.453 18.561 19.000 0.022 0.000 0.814 123 A HN 0.488 nan 8.150 nan 0.000 0.444 124 Q N -0.149 119.656 119.800 0.009 0.000 2.050 124 Q HA -0.168 4.177 4.340 0.009 0.000 0.202 124 Q C 2.399 178.410 176.000 0.018 0.000 0.980 124 Q CA 1.899 57.709 55.803 0.011 0.000 0.840 124 Q CB -0.975 27.756 28.738 -0.012 0.000 0.898 124 Q HN 0.747 nan 8.270 nan 0.000 0.424 125 C N 0.337 119.639 119.300 0.003 0.000 2.413 125 C HA -0.140 4.325 4.460 0.009 0.000 0.276 125 C C 2.871 177.883 174.990 0.037 0.000 1.248 125 C CA 0.493 59.516 59.018 0.007 0.000 1.742 125 C CB -1.413 26.321 27.740 -0.011 0.000 2.017 125 C HN 0.426 nan 8.230 nan 0.000 0.481 126 L N 0.286 121.541 121.223 0.054 0.000 2.046 126 L HA -0.157 4.188 4.340 0.009 0.000 0.208 126 L C 2.553 179.548 176.870 0.208 0.000 1.077 126 L CA 1.517 56.419 54.840 0.103 0.000 0.747 126 L CB -0.475 41.634 42.059 0.083 0.000 0.896 126 L HN 0.354 nan 8.230 nan 0.000 0.432 127 I N -0.233 120.451 120.570 0.190 0.000 2.179 127 I HA -0.288 3.887 4.170 0.009 0.000 0.242 127 I C 1.232 177.373 176.117 0.040 0.000 1.088 127 I CA 1.255 62.627 61.300 0.119 0.000 1.357 127 I CB -0.302 37.722 38.000 0.040 0.000 1.051 127 I HN 0.269 nan 8.210 nan 0.000 0.409 128 D N 1.273 121.693 120.400 0.033 0.000 2.355 128 D HA 0.029 4.674 4.640 0.009 0.000 0.253 128 D C 1.530 177.846 176.300 0.026 0.000 1.187 128 D CA 0.851 54.859 54.000 0.014 0.000 0.900 128 D CB -0.306 40.498 40.800 0.006 0.000 0.915 128 D HN 0.506 nan 8.370 nan 0.000 0.516 129 G N 1.618 110.449 108.800 0.053 0.000 2.225 129 G HA2 -0.425 3.540 3.960 0.009 0.000 0.272 129 G HA3 -0.425 3.540 3.960 0.009 0.000 0.272 129 G C 0.976 175.898 174.900 0.038 0.000 0.996 129 G CA 0.915 46.048 45.100 0.055 0.000 0.710 129 G HN 0.451 nan 8.290 nan 0.000 0.522 130 M N -0.275 119.343 119.600 0.031 0.000 2.446 130 M HA 0.166 4.651 4.480 0.009 0.000 0.263 130 M C 1.273 177.585 176.300 0.019 0.000 1.066 130 M CA 1.943 57.255 55.300 0.020 0.000 1.087 130 M CB -0.181 32.427 32.600 0.013 0.000 1.406 130 M HN 1.019 nan 8.290 nan 0.000 0.459 131 C N -3.221 116.094 119.300 0.025 0.000 3.216 131 C HA 0.417 4.883 4.460 0.009 0.000 0.346 131 C C 0.375 175.375 174.990 0.018 0.000 1.384 131 C CA -1.142 57.885 59.018 0.016 0.000 1.208 131 C CB 1.154 28.897 27.740 0.006 0.000 1.483 131 C HN 0.189 nan 8.230 nan 0.000 0.453 132 K N -0.061 120.341 120.400 0.003 0.000 2.354 132 K HA 0.385 4.710 4.320 0.009 0.000 0.194 132 K C -0.225 176.357 176.600 -0.031 0.000 1.045 132 K CA 0.634 56.917 56.287 -0.006 0.000 1.026 132 K CB 0.936 33.433 32.500 -0.005 0.000 0.866 132 K HN 0.631 nan 8.250 nan 0.000 0.530 133 V N 1.119 121.011 119.914 -0.036 0.000 2.569 133 V HA 0.490 4.616 4.120 0.009 0.000 0.301 133 V C -1.093 174.962 176.094 -0.065 0.000 1.044 133 V CA -1.186 61.077 62.300 -0.062 0.000 0.874 133 V CB 1.686 33.467 31.823 -0.069 0.000 1.002 133 V HN 0.101 nan 8.190 nan 0.000 0.424 134 A N 6.194 128.959 122.820 -0.092 0.000 2.331 134 A HA 0.950 5.275 4.320 0.009 0.000 0.320 134 A C -0.856 176.619 177.584 -0.181 0.000 1.138 134 A CA -0.506 51.471 52.037 -0.101 0.000 0.790 134 A CB 0.919 19.868 19.000 -0.085 0.000 1.206 134 A HN 0.764 nan 8.150 nan 0.000 0.470 135 I N 1.765 122.220 120.570 -0.192 0.000 2.493 135 I HA 0.442 4.618 4.170 0.009 0.000 0.298 135 I C -0.302 175.599 176.117 -0.360 0.000 0.998 135 I CA -0.659 60.418 61.300 -0.372 0.000 1.137 135 I CB 2.254 40.028 38.000 -0.376 0.000 1.310 135 I HN 0.685 nan 8.210 nan 0.000 0.445 136 N N 4.297 122.695 118.700 -0.504 0.000 2.732 136 N HA 0.205 4.951 4.740 0.009 0.000 0.247 136 N C -0.408 174.890 175.510 -0.354 0.000 1.305 136 N CA -0.603 52.251 53.050 -0.326 0.000 0.762 136 N CB 0.464 38.810 38.487 -0.235 0.000 1.361 136 N HN 0.587 nan 8.380 nan 0.000 0.545 137 W N 1.361 122.540 121.300 -0.203 0.000 2.525 137 W HA -0.010 4.656 4.660 0.009 0.000 0.259 137 W C 1.829 178.098 176.519 -0.417 0.000 1.253 137 W CA 0.132 57.193 57.345 -0.472 0.000 1.262 137 W CB 0.291 29.530 29.460 -0.369 0.000 1.122 137 W HN 0.398 nan 8.180 nan 0.000 0.607 138 S N -0.109 115.560 115.700 -0.052 0.000 2.387 138 S HA 0.015 4.491 4.470 0.009 0.000 0.226 138 S C 1.636 175.966 174.600 -0.450 0.000 1.026 138 S CA 0.806 58.875 58.200 -0.218 0.000 0.972 138 S CB -0.825 62.223 63.200 -0.253 0.000 0.814 138 S HN 0.264 nan 8.310 nan 0.000 0.477 139 G N -0.288 108.323 108.800 -0.314 0.000 2.583 139 G HA2 0.400 4.365 3.960 0.009 0.000 0.275 139 G HA3 0.400 4.365 3.960 0.009 0.000 0.275 139 G C 0.834 175.579 174.900 -0.258 0.000 1.342 139 G CA 0.117 45.024 45.100 -0.321 0.000 1.030 139 G HN 0.942 nan 8.290 nan 0.000 0.520 140 G N -2.723 106.047 108.800 -0.050 0.000 2.143 140 G HA2 -0.197 3.768 3.960 0.009 0.000 0.175 140 G HA3 -0.197 3.768 3.960 0.009 0.000 0.175 140 G C 0.368 175.493 174.900 0.375 0.000 1.004 140 G CA 0.057 45.220 45.100 0.105 0.000 0.671 140 G HN 0.606 nan 8.290 nan 0.000 0.512 141 W N 2.488 123.828 121.300 0.067 0.000 1.319 141 W HA 0.280 4.945 4.660 0.010 0.000 0.506 141 W C 1.764 178.392 176.519 0.181 0.000 0.626 141 W CA -0.154 57.272 57.345 0.135 0.000 2.268 141 W CB -0.392 29.187 29.460 0.197 0.000 1.536 141 W HN 0.661 nan 8.180 nan 0.000 0.199 142 H N -2.066 117.120 119.070 0.193 0.000 2.559 142 H HA -0.088 4.474 4.556 0.010 0.000 0.273 142 H C 1.272 176.573 175.328 -0.045 0.000 1.000 142 H CA 0.517 56.578 56.048 0.022 0.000 1.195 142 H CB 0.195 29.972 29.762 0.025 0.000 1.368 142 H HN 0.352 nan 8.280 nan 0.000 0.592 143 H N 1.351 120.584 119.070 0.271 0.000 2.520 143 H HA 0.311 4.873 4.556 0.009 0.000 0.279 143 H C 1.252 176.652 175.328 0.121 0.000 0.990 143 H CA 0.459 56.557 56.048 0.084 0.000 1.288 143 H CB -0.167 29.669 29.762 0.124 0.000 1.446 143 H HN 0.462 nan 8.280 nan 0.000 0.538 144 A N 3.137 126.135 122.820 0.297 0.000 2.580 144 A HA 0.001 4.326 4.320 0.009 0.000 0.244 144 A C 0.545 178.348 177.584 0.365 0.000 1.045 144 A CA 0.236 52.463 52.037 0.316 0.000 0.761 144 A CB 0.116 19.376 19.000 0.434 0.000 0.962 144 A HN 0.078 nan 8.150 nan 0.000 0.512 145 K N 1.913 122.456 120.400 0.238 0.000 2.098 145 K HA 0.165 4.490 4.320 0.009 0.000 0.244 145 K C 1.353 177.990 176.600 0.061 0.000 1.014 145 K CA -0.358 56.032 56.287 0.171 0.000 0.917 145 K CB 0.804 33.322 32.500 0.029 0.000 1.072 145 K HN 0.777 nan 8.250 nan 0.000 0.477 146 K N 0.373 120.607 120.400 -0.277 0.000 2.360 146 K HA -0.169 4.156 4.320 0.009 0.000 0.201 146 K C -0.288 176.151 176.600 -0.268 0.000 1.046 146 K CA 1.624 57.409 56.287 -0.837 0.000 0.940 146 K CB -0.259 31.761 32.500 -0.801 0.000 0.748 146 K HN 0.571 nan 8.250 nan 0.000 0.465 147 D N -0.342 119.914 120.400 -0.240 0.000 3.361 147 D HA 0.140 4.786 4.640 0.009 0.000 0.246 147 D C -1.285 174.770 176.300 -0.408 0.000 1.395 147 D CA -0.445 53.361 54.000 -0.322 0.000 0.839 147 D CB -0.265 40.520 40.800 -0.025 0.000 1.469 147 D HN 0.351 nan 8.370 nan 0.000 0.636 148 E N 0.565 120.333 120.200 -0.720 0.000 3.969 148 E HA 0.417 4.773 4.350 0.009 0.000 0.392 148 E C -1.289 175.213 176.600 -0.164 0.000 1.040 148 E CA -0.525 55.714 56.400 -0.268 0.000 0.784 148 E CB 0.492 30.126 29.700 -0.111 0.000 1.278 148 E HN 0.387 nan 8.360 nan 0.000 0.515 149 A N 2.708 125.550 122.820 0.036 0.000 2.455 149 A HA 0.582 4.908 4.320 0.009 0.000 0.244 149 A C 0.076 177.675 177.584 0.025 0.000 1.099 149 A CA 0.629 52.734 52.037 0.113 0.000 0.786 149 A CB 1.032 20.184 19.000 0.253 0.000 1.051 149 A HN 0.527 nan 8.150 nan 0.000 0.508 150 S N -1.066 114.621 115.700 -0.022 0.000 2.563 150 S HA 0.492 4.968 4.470 0.009 0.000 0.279 150 S C 0.015 174.578 174.600 -0.062 0.000 1.155 150 S CA 0.557 58.753 58.200 -0.006 0.000 0.928 150 S CB 0.493 63.759 63.200 0.110 0.000 1.107 150 S HN 2.655 nan 8.310 nan 0.000 0.462 151 G N 3.404 112.053 108.800 -0.252 0.000 2.357 151 G HA2 -0.233 3.732 3.960 0.009 0.000 0.282 151 G HA3 -0.233 3.732 3.960 0.009 0.000 0.282 151 G C 0.376 175.203 174.900 -0.121 0.000 0.910 151 G CA 0.693 45.574 45.100 -0.365 0.000 1.267 151 G HN 1.580 nan 8.290 nan 0.000 0.476 152 F N -3.648 116.015 119.950 -0.479 0.000 3.034 152 F HA -0.256 4.277 4.527 0.009 0.000 0.286 152 F C 1.344 176.526 175.800 -1.030 0.000 0.804 152 F CA 0.532 58.107 58.000 -0.710 0.000 1.161 152 F CB -2.008 36.677 39.000 -0.525 0.000 1.317 152 F HN 0.549 nan 8.300 nan 0.000 0.453 153 C N 0.691 119.614 119.300 -0.629 0.000 2.301 153 C HA 0.440 4.906 4.460 0.009 0.000 0.313 153 C C 1.374 176.271 174.990 -0.154 0.000 1.121 153 C CA -0.625 58.114 59.018 -0.465 0.000 1.507 153 C CB -0.841 26.855 27.740 -0.073 0.000 1.975 153 C HN 0.386 nan 8.230 nan 0.000 0.425 154 Y N 1.189 121.609 120.300 0.200 0.000 2.517 154 Y HA 0.315 4.871 4.550 0.009 0.000 0.281 154 Y C 0.846 176.937 175.900 0.318 0.000 1.125 154 Y CA 0.164 58.422 58.100 0.265 0.000 1.283 154 Y CB 0.152 38.745 38.460 0.222 0.000 1.042 154 Y HN 0.424 nan 8.280 nan 0.000 0.547 155 L N 0.763 122.307 121.223 0.535 0.000 2.482 155 L HA 0.385 4.730 4.340 0.009 0.000 0.263 155 L C -1.370 175.869 176.870 0.616 0.000 0.957 155 L CA -0.466 54.670 54.840 0.494 0.000 0.836 155 L CB 2.044 44.343 42.059 0.399 0.000 1.324 155 L HN 0.010 nan 8.230 nan 0.000 0.406 156 N N 3.403 122.557 118.700 0.758 0.000 2.949 156 N HA 0.057 4.802 4.740 0.009 0.000 0.243 156 N C 0.798 176.454 175.510 0.243 0.000 1.113 156 N CA -0.189 53.120 53.050 0.431 0.000 0.980 156 N CB 0.657 39.298 38.487 0.256 0.000 1.256 156 N HN 0.640 nan 8.380 nan 0.000 0.508 157 D N 1.827 122.371 120.400 0.240 0.000 2.144 157 D HA -0.194 4.451 4.640 0.009 0.000 0.199 157 D C 1.385 177.708 176.300 0.038 0.000 0.984 157 D CA 0.714 54.784 54.000 0.117 0.000 0.834 157 D CB -0.110 40.730 40.800 0.067 0.000 0.955 157 D HN 0.355 nan 8.370 nan 0.000 0.465 158 A N 1.295 124.138 122.820 0.039 0.000 1.884 158 A HA -0.169 4.156 4.320 0.009 0.000 0.219 158 A C 2.722 180.227 177.584 -0.132 0.000 1.197 158 A CA 2.293 54.305 52.037 -0.042 0.000 0.637 158 A CB -1.063 17.901 19.000 -0.060 0.000 0.827 158 A HN 0.219 nan 8.150 nan 0.000 0.450 159 V N 0.056 119.861 119.914 -0.183 0.000 2.261 159 V HA -0.263 3.862 4.120 0.009 0.000 0.246 159 V C 2.591 178.641 176.094 -0.075 0.000 1.047 159 V CA 1.965 64.150 62.300 -0.191 0.000 1.015 159 V CB -0.809 30.570 31.823 -0.740 0.000 0.642 159 V HN 0.584 nan 8.190 nan 0.000 0.446 160 L N 0.351 121.533 121.223 -0.069 0.000 2.021 160 L HA -0.203 4.142 4.340 0.009 0.000 0.215 160 L C 2.640 179.529 176.870 0.033 0.000 1.074 160 L CA 2.023 56.878 54.840 0.025 0.000 0.760 160 L CB -1.289 40.812 42.059 0.071 0.000 0.889 160 L HN 0.508 nan 8.230 nan 0.000 0.433 161 G N 0.102 108.907 108.800 0.009 0.000 2.440 161 G HA2 -0.226 3.740 3.960 0.009 0.000 0.218 161 G HA3 -0.226 3.740 3.960 0.009 0.000 0.218 161 G C 1.563 176.476 174.900 0.022 0.000 1.154 161 G CA 0.778 45.882 45.100 0.007 0.000 0.767 161 G HN 0.322 nan 8.290 nan 0.000 0.552 162 I N 0.319 120.891 120.570 0.003 0.000 2.226 162 I HA -0.133 4.042 4.170 0.009 0.000 0.245 162 I C 2.719 178.886 176.117 0.084 0.000 1.100 162 I CA 0.628 61.920 61.300 -0.014 0.000 1.374 162 I CB -0.249 37.636 38.000 -0.191 0.000 1.057 162 I HN 0.145 nan 8.210 nan 0.000 0.413 163 L N 0.287 121.596 121.223 0.144 0.000 1.994 163 L HA -0.219 4.126 4.340 0.009 0.000 0.208 163 L C 2.801 179.735 176.870 0.107 0.000 1.071 163 L CA 1.280 56.214 54.840 0.156 0.000 0.745 163 L CB -0.649 41.492 42.059 0.137 0.000 0.892 163 L HN 0.206 nan 8.230 nan 0.000 0.431 164 R N 0.503 121.052 120.500 0.083 0.000 2.105 164 R HA -0.192 4.153 4.340 0.009 0.000 0.239 164 R C 2.009 178.359 176.300 0.084 0.000 1.135 164 R CA 1.628 57.768 56.100 0.067 0.000 0.967 164 R CB -0.753 29.576 30.300 0.048 0.000 0.861 164 R HN 0.142 nan 8.270 nan 0.000 0.442 165 L N 0.728 122.017 121.223 0.111 0.000 2.056 165 L HA 0.052 4.398 4.340 0.009 0.000 0.207 165 L C 2.235 179.237 176.870 0.221 0.000 1.078 165 L CA 1.709 56.666 54.840 0.194 0.000 0.749 165 L CB -0.642 41.515 42.059 0.164 0.000 0.901 165 L HN 0.189 nan 8.230 nan 0.000 0.433 166 R N -0.910 119.684 120.500 0.156 0.000 2.355 166 R HA -0.140 4.205 4.340 0.009 0.000 0.219 166 R C 2.198 178.542 176.300 0.073 0.000 1.107 166 R CA 0.539 56.721 56.100 0.136 0.000 1.021 166 R CB -0.089 30.289 30.300 0.130 0.000 0.852 166 R HN 0.352 nan 8.270 nan 0.000 0.475 167 R N -0.153 120.374 120.500 0.044 0.000 2.096 167 R HA -0.141 4.205 4.340 0.009 0.000 0.235 167 R C 2.111 178.359 176.300 -0.088 0.000 1.127 167 R CA 1.466 57.560 56.100 -0.010 0.000 0.968 167 R CB 0.045 30.339 30.300 -0.011 0.000 0.861 167 R HN 0.065 nan 8.270 nan 0.000 0.440 168 K N -0.846 119.441 120.400 -0.189 0.000 2.329 168 K HA 0.082 4.407 4.320 0.009 0.000 0.198 168 K C -0.469 175.806 176.600 -0.541 0.000 1.085 168 K CA 0.140 56.155 56.287 -0.453 0.000 0.961 168 K CB 0.468 32.501 32.500 -0.779 0.000 0.971 168 K HN -0.125 nan 8.250 nan 0.000 0.502 169 F N 1.607 121.563 119.950 0.010 0.000 2.421 169 F HA 0.222 4.754 4.527 0.009 0.000 0.337 169 F C 1.268 177.072 175.800 0.008 0.000 1.105 169 F CA -0.923 57.082 58.000 0.009 0.000 1.049 169 F CB 1.697 40.708 39.000 0.018 0.000 1.139 169 F HN -0.006 nan 8.300 nan 0.000 0.479 170 E N 2.378 122.672 120.200 0.156 0.000 1.999 170 E HA -0.016 4.340 4.350 0.009 0.000 0.194 170 E C 0.166 176.808 176.600 0.070 0.000 0.995 170 E CA 1.383 57.826 56.400 0.072 0.000 0.825 170 E CB 0.194 29.903 29.700 0.015 0.000 0.777 170 E HN 0.503 nan 8.360 nan 0.000 0.459 171 R N 0.277 120.796 120.500 0.031 0.000 2.294 171 R HA 0.498 4.843 4.340 0.009 0.000 0.319 171 R C -0.568 175.838 176.300 0.177 0.000 0.984 171 R CA -0.335 55.777 56.100 0.020 0.000 0.861 171 R CB 1.291 31.366 30.300 -0.375 0.000 1.104 171 R HN 0.224 nan 8.270 nan 0.000 0.451 172 I N 3.796 124.525 120.570 0.265 0.000 2.474 172 I HA 0.279 4.454 4.170 0.009 0.000 0.294 172 I C -0.944 175.293 176.117 0.200 0.000 1.005 172 I CA -1.169 60.241 61.300 0.184 0.000 1.113 172 I CB 1.958 39.994 38.000 0.060 0.000 1.289 172 I HN 0.282 nan 8.210 nan 0.000 0.436 173 L N 7.394 128.700 121.223 0.138 0.000 2.296 173 L HA 0.419 4.765 4.340 0.009 0.000 0.286 173 L C -1.406 175.498 176.870 0.057 0.000 1.023 173 L CA -0.321 54.533 54.840 0.023 0.000 0.812 173 L CB 1.132 43.210 42.059 0.031 0.000 1.223 173 L HN 0.477 nan 8.230 nan 0.000 0.421 174 Y N 5.290 125.524 120.300 -0.110 0.000 2.356 174 Y HA 0.656 5.211 4.550 0.008 0.000 0.334 174 Y C -1.156 174.733 175.900 -0.019 0.000 0.958 174 Y CA -0.817 57.238 58.100 -0.076 0.000 1.196 174 Y CB 1.338 39.720 38.460 -0.129 0.000 1.137 174 Y HN 0.385 nan 8.280 nan 0.000 0.485 175 V N 6.198 125.840 119.914 -0.454 0.000 2.347 175 V HA 0.191 4.316 4.120 0.009 0.000 0.280 175 V C -0.695 175.078 176.094 -0.535 0.000 1.021 175 V CA -0.623 61.466 62.300 -0.350 0.000 0.847 175 V CB 1.240 33.005 31.823 -0.098 0.000 0.990 175 V HN 0.685 nan 8.190 nan 0.000 0.444 176 D N 4.597 124.741 120.400 -0.428 0.000 2.427 176 D HA 0.372 5.017 4.640 0.009 0.000 0.226 176 D C 0.388 176.740 176.300 0.086 0.000 1.076 176 D CA -0.186 53.688 54.000 -0.210 0.000 0.849 176 D CB 1.508 42.275 40.800 -0.055 0.000 1.052 176 D HN 0.438 nan 8.370 nan 0.000 0.515 177 L N 2.704 124.009 121.223 0.137 0.000 2.700 177 L HA 0.222 4.567 4.340 0.009 0.000 0.234 177 L C 0.787 177.839 176.870 0.304 0.000 1.156 177 L CA -0.338 54.665 54.840 0.272 0.000 0.946 177 L CB 0.037 42.260 42.059 0.273 0.000 1.216 177 L HN 0.318 nan 8.230 nan 0.000 0.493 178 D N -0.159 120.416 120.400 0.291 0.000 2.363 178 D HA -0.031 4.614 4.640 0.009 0.000 0.240 178 D C 1.119 177.603 176.300 0.307 0.000 1.236 178 D CA -0.191 53.992 54.000 0.305 0.000 0.927 178 D CB 1.131 42.139 40.800 0.347 0.000 1.150 178 D HN -0.090 nan 8.370 nan 0.000 0.458 179 L N 1.603 122.934 121.223 0.180 0.000 2.056 179 L HA 0.005 4.350 4.340 0.009 0.000 0.207 179 L C 0.251 177.165 176.870 0.074 0.000 1.078 179 L CA 1.764 56.545 54.840 -0.099 0.000 0.749 179 L CB -0.758 41.112 42.059 -0.314 0.000 0.901 179 L HN 0.488 nan 8.230 nan 0.000 0.433 180 H N -1.102 118.241 119.070 0.455 0.000 2.547 180 H HA 0.196 4.757 4.556 0.009 0.000 0.362 180 H C -0.057 175.473 175.328 0.336 0.000 1.181 180 H CA -0.158 56.163 56.048 0.455 0.000 1.376 180 H CB 0.182 30.241 29.762 0.495 0.000 1.488 180 H HN 0.178 nan 8.280 nan 0.000 0.583 181 H N 0.994 120.106 119.070 0.070 0.000 2.764 181 H HA 0.072 4.634 4.556 0.011 0.000 0.341 181 H C 0.311 175.492 175.328 -0.246 0.000 1.072 181 H CA -0.247 55.545 56.048 -0.426 0.000 1.444 181 H CB 0.593 29.841 29.762 -0.858 0.000 1.458 181 H HN 0.917 nan 8.280 nan 0.000 0.572 182 G N 5.122 113.501 108.800 -0.702 0.000 3.213 182 G HA2 -0.071 3.894 3.960 0.009 0.000 0.263 182 G HA3 -0.071 3.894 3.960 0.009 0.000 0.263 182 G C 0.925 175.444 174.900 -0.636 0.000 0.829 182 G CA -0.123 44.640 45.100 -0.562 0.000 1.983 182 G HN 0.814 nan 8.290 nan 0.000 0.616 183 D N 1.742 121.817 120.400 -0.541 0.000 2.088 183 D HA -0.168 4.477 4.640 0.009 0.000 0.191 183 D C 2.354 178.631 176.300 -0.039 0.000 0.992 183 D CA 1.402 55.315 54.000 -0.144 0.000 0.831 183 D CB -1.005 39.832 40.800 0.062 0.000 0.973 183 D HN 0.272 nan 8.370 nan 0.000 0.447 184 G N 0.830 109.635 108.800 0.009 0.000 2.574 184 G HA2 -0.298 3.667 3.960 0.009 0.000 0.220 184 G HA3 -0.298 3.667 3.960 0.009 0.000 0.220 184 G C 1.966 176.881 174.900 0.026 0.000 1.173 184 G CA 2.346 47.490 45.100 0.074 0.000 0.772 184 G HN 0.337 nan 8.290 nan 0.000 0.585 185 V N 1.010 120.896 119.914 -0.048 0.000 2.343 185 V HA -0.167 3.958 4.120 0.009 0.000 0.247 185 V C 2.557 178.686 176.094 0.058 0.000 1.051 185 V CA 2.323 64.558 62.300 -0.107 0.000 1.036 185 V CB -0.538 31.030 31.823 -0.425 0.000 0.654 185 V HN 0.674 nan 8.190 nan 0.000 0.451 186 E N 0.489 120.711 120.200 0.037 0.000 2.051 186 E HA -0.278 4.078 4.350 0.009 0.000 0.192 186 E C 1.822 178.501 176.600 0.131 0.000 0.991 186 E CA 1.803 58.265 56.400 0.103 0.000 0.799 186 E CB -0.149 29.580 29.700 0.050 0.000 0.748 186 E HN 0.624 nan 8.360 nan 0.000 0.449 187 D N 0.770 121.226 120.400 0.094 0.000 2.092 187 D HA -0.183 4.462 4.640 0.009 0.000 0.193 187 D C 1.988 178.342 176.300 0.090 0.000 0.994 187 D CA 1.583 55.642 54.000 0.098 0.000 0.828 187 D CB -0.731 40.127 40.800 0.097 0.000 0.963 187 D HN 0.352 nan 8.370 nan 0.000 0.450 188 A N 0.432 123.269 122.820 0.028 0.000 1.940 188 A HA -0.219 4.107 4.320 0.009 0.000 0.221 188 A C 1.458 178.787 177.584 -0.424 0.000 1.190 188 A CA 1.497 53.408 52.037 -0.210 0.000 0.647 188 A CB -0.876 17.794 19.000 -0.549 0.000 0.821 188 A HN 0.287 nan 8.150 nan 0.000 0.457 189 F N -0.368 119.615 119.950 0.055 0.000 2.772 189 F HA 0.181 4.714 4.527 0.009 0.000 0.302 189 F C 1.945 177.795 175.800 0.084 0.000 1.136 189 F CA 0.265 58.308 58.000 0.072 0.000 1.322 189 F CB -0.039 38.983 39.000 0.037 0.000 0.967 189 F HN 0.226 nan 8.300 nan 0.000 0.513 190 S N -0.786 115.026 115.700 0.188 0.000 2.423 190 S HA -0.143 4.332 4.470 0.009 0.000 0.231 190 S C 1.437 175.995 174.600 -0.069 0.000 1.014 190 S CA 1.018 59.242 58.200 0.039 0.000 0.965 190 S CB -0.670 62.484 63.200 -0.076 0.000 0.785 190 S HN 0.342 nan 8.310 nan 0.000 0.495 191 F N 1.715 121.704 119.950 0.066 0.000 2.727 191 F HA 0.384 4.916 4.527 0.007 0.000 0.302 191 F C 1.366 177.184 175.800 0.030 0.000 1.097 191 F CA -0.002 58.021 58.000 0.039 0.000 1.330 191 F CB 0.352 39.361 39.000 0.015 0.000 1.084 191 F HN 0.194 nan 8.300 nan 0.000 0.578 192 T N -1.439 113.232 114.554 0.196 0.000 2.949 192 T HA 0.345 4.701 4.350 0.009 0.000 0.287 192 T C 0.947 175.616 174.700 -0.052 0.000 1.034 192 T CA -0.128 62.032 62.100 0.100 0.000 1.018 192 T CB 1.418 70.385 68.868 0.164 0.000 1.135 192 T HN 0.028 nan 8.240 nan 0.000 0.532 193 S N 0.968 116.531 115.700 -0.228 0.000 2.559 193 S HA 0.244 4.719 4.470 0.009 0.000 0.226 193 S C 1.229 175.755 174.600 -0.124 0.000 1.000 193 S CA -0.562 57.237 58.200 -0.668 0.000 0.948 193 S CB 0.101 62.690 63.200 -1.019 0.000 0.870 193 S HN 0.584 nan 8.310 nan 0.000 0.497 194 K N 1.337 121.757 120.400 0.032 0.000 2.296 194 K HA 0.261 4.587 4.320 0.009 0.000 0.200 194 K C 0.152 176.896 176.600 0.240 0.000 1.048 194 K CA 0.419 56.774 56.287 0.113 0.000 0.966 194 K CB -0.044 32.519 32.500 0.105 0.000 0.754 194 K HN 0.356 nan 8.250 nan 0.000 0.466 195 V N 1.993 122.052 119.914 0.242 0.000 2.577 195 V HA 0.352 4.477 4.120 0.009 0.000 0.303 195 V C -0.697 175.480 176.094 0.138 0.000 1.042 195 V CA -0.749 61.630 62.300 0.131 0.000 0.872 195 V CB 1.955 33.616 31.823 -0.270 0.000 0.998 195 V HN 0.102 nan 8.190 nan 0.000 0.423 196 M N 4.834 124.409 119.600 -0.042 0.000 2.336 196 M HA 0.653 5.139 4.480 0.009 0.000 0.342 196 M C -0.181 176.038 176.300 -0.134 0.000 1.128 196 M CA -0.172 54.996 55.300 -0.220 0.000 1.016 196 M CB 1.899 33.913 32.600 -0.977 0.000 1.665 196 M HN 0.807 nan 8.290 nan 0.000 0.445 197 T N 2.551 117.101 114.554 -0.006 0.000 2.786 197 T HA 0.672 5.027 4.350 0.009 0.000 0.283 197 T C -0.783 173.950 174.700 0.054 0.000 0.992 197 T CA -0.771 61.391 62.100 0.102 0.000 0.954 197 T CB 0.846 69.838 68.868 0.206 0.000 0.934 197 T HN 0.436 nan 8.240 nan 0.000 0.440 198 V N 2.942 122.864 119.914 0.013 0.000 2.417 198 V HA 0.754 4.880 4.120 0.009 0.000 0.291 198 V C 0.178 176.291 176.094 0.032 0.000 1.024 198 V CA -0.801 61.507 62.300 0.013 0.000 0.861 198 V CB 1.356 33.173 31.823 -0.011 0.000 0.985 198 V HN 1.035 nan 8.190 nan 0.000 0.436 199 S N 5.794 121.571 115.700 0.128 0.000 2.707 199 S HA 0.680 5.155 4.470 0.009 0.000 0.303 199 S C -0.979 173.824 174.600 0.338 0.000 1.132 199 S CA -0.601 57.748 58.200 0.248 0.000 1.046 199 S CB 0.664 64.038 63.200 0.290 0.000 1.004 199 S HN 0.603 nan 8.310 nan 0.000 0.483 200 L N 7.289 128.671 121.223 0.266 0.000 2.289 200 L HA 0.689 5.035 4.340 0.009 0.000 0.285 200 L C -0.018 177.066 176.870 0.357 0.000 1.049 200 L CA -0.599 54.323 54.840 0.137 0.000 0.804 200 L CB 0.991 43.095 42.059 0.074 0.000 1.195 200 L HN 0.828 nan 8.230 nan 0.000 0.428 201 H N 1.429 120.727 119.070 0.381 0.000 2.969 201 H HA 0.184 4.745 4.556 0.008 0.000 0.304 201 H C -1.612 174.014 175.328 0.496 0.000 1.400 201 H CA -1.103 55.197 56.048 0.419 0.000 1.182 201 H CB 1.739 31.720 29.762 0.364 0.000 1.865 201 H HN 0.454 nan 8.280 nan 0.000 0.512 202 K N 1.406 122.064 120.400 0.432 0.000 2.339 202 K HA 0.254 4.579 4.320 0.009 0.000 0.286 202 K C -1.441 175.469 176.600 0.517 0.000 1.050 202 K CA -0.326 56.148 56.287 0.312 0.000 0.956 202 K CB 0.361 32.633 32.500 -0.379 0.000 0.990 202 K HN 0.340 nan 8.250 nan 0.000 0.475 203 F N 3.978 124.072 119.950 0.241 0.000 2.460 203 F HA 0.440 4.970 4.527 0.006 0.000 0.341 203 F C -0.922 174.968 175.800 0.149 0.000 1.130 203 F CA -0.472 57.685 58.000 0.262 0.000 0.962 203 F CB 1.359 40.482 39.000 0.205 0.000 1.171 203 F HN 0.565 nan 8.300 nan 0.000 0.436 204 S N 5.911 121.520 115.700 -0.151 0.000 2.588 204 S HA 0.654 5.129 4.470 0.009 0.000 0.269 204 S C -3.146 171.363 174.600 -0.152 0.000 1.157 204 S CA -1.303 56.738 58.200 -0.265 0.000 0.824 204 S CB 1.782 64.925 63.200 -0.095 0.000 1.126 204 S HN 0.318 nan 8.310 nan 0.000 0.464 205 P HA 0.320 nan 4.420 nan 0.000 0.265 205 P C 0.774 178.107 177.300 0.054 0.000 1.222 205 P CA 1.466 64.536 63.100 -0.050 0.000 0.767 205 P CB 0.278 31.943 31.700 -0.057 0.000 0.801 206 G N 3.384 112.239 108.800 0.092 0.000 2.299 206 G HA2 -0.294 3.671 3.960 0.009 0.000 0.237 206 G HA3 -0.294 3.671 3.960 0.009 0.000 0.237 206 G C 0.144 175.168 174.900 0.206 0.000 1.027 206 G CA -0.520 44.656 45.100 0.127 0.000 0.619 206 G HN 0.527 nan 8.290 nan 0.000 0.513 207 F N 2.455 122.465 119.950 0.100 0.000 2.506 207 F HA 0.555 5.087 4.527 0.008 0.000 0.371 207 F C 0.765 176.711 175.800 0.244 0.000 1.078 207 F CA -1.058 57.046 58.000 0.173 0.000 1.195 207 F CB 0.134 39.225 39.000 0.153 0.000 1.099 207 F HN 0.205 nan 8.300 nan 0.000 0.548 208 F N 9.820 129.518 119.950 -0.421 0.000 2.518 208 F HA 0.247 4.780 4.527 0.010 0.000 0.359 208 F C -1.481 174.158 175.800 -0.270 0.000 1.118 208 F CA -2.081 55.727 58.000 -0.321 0.000 1.287 208 F CB 0.615 39.396 39.000 -0.365 0.000 1.132 208 F HN 0.382 nan 8.300 nan 0.000 0.587 209 P HA 0.125 nan 4.420 nan 0.000 0.249 209 P C 0.787 177.904 177.300 -0.306 0.000 1.229 209 P CA 1.148 63.579 63.100 -1.115 0.000 0.788 209 P CB 0.161 31.178 31.700 -1.138 0.000 1.072 210 G N 0.537 109.297 108.800 -0.066 0.000 2.155 210 G HA2 -0.245 3.720 3.960 0.009 0.000 0.257 210 G HA3 -0.245 3.720 3.960 0.009 0.000 0.257 210 G C 0.366 175.360 174.900 0.158 0.000 0.983 210 G CA 0.728 45.948 45.100 0.201 0.000 0.676 210 G HN 0.651 nan 8.290 nan 0.000 0.528 211 T N -2.963 111.493 114.554 -0.163 0.000 2.910 211 T HA 0.704 5.059 4.350 0.009 0.000 0.279 211 T C 1.207 175.345 174.700 -0.935 0.000 0.989 211 T CA 0.319 62.182 62.100 -0.396 0.000 0.968 211 T CB 1.787 70.468 68.868 -0.312 0.000 1.135 211 T HN 2.135 nan 8.240 nan 0.000 0.562 212 G N 1.397 109.629 108.800 -0.946 0.000 2.392 212 G HA2 -0.153 3.812 3.960 0.009 0.000 0.290 212 G HA3 -0.153 3.812 3.960 0.009 0.000 0.290 212 G C -0.119 174.235 174.900 -0.910 0.000 1.032 212 G CA 0.111 44.618 45.100 -0.988 0.000 1.269 212 G HN 1.038 nan 8.290 nan 0.000 0.511 213 D N -0.950 118.908 120.400 -0.903 0.000 2.223 213 D HA 0.138 4.783 4.640 0.009 0.000 0.250 213 D C 1.702 177.822 176.300 -0.300 0.000 1.287 213 D CA 0.368 53.975 54.000 -0.655 0.000 0.977 213 D CB 0.866 41.522 40.800 -0.241 0.000 1.177 213 D HN 0.448 nan 8.370 nan 0.000 0.536 214 V N 0.180 119.961 119.914 -0.221 0.000 3.354 214 V HA -0.077 4.048 4.120 0.009 0.000 0.258 214 V C 1.964 177.861 176.094 -0.329 0.000 1.159 214 V CA 1.720 63.865 62.300 -0.258 0.000 1.125 214 V CB -0.172 31.445 31.823 -0.343 0.000 0.774 214 V HN 0.575 nan 8.190 nan 0.000 0.464 215 S N -0.688 114.846 115.700 -0.276 0.000 2.561 215 S HA -0.023 4.453 4.470 0.009 0.000 0.225 215 S C 0.836 175.414 174.600 -0.037 0.000 0.977 215 S CA 0.302 58.428 58.200 -0.123 0.000 0.926 215 S CB -0.374 62.789 63.200 -0.062 0.000 0.769 215 S HN 0.651 nan 8.310 nan 0.000 0.533 216 D N 2.011 122.358 120.400 -0.089 0.000 2.339 216 D HA 0.237 4.883 4.640 0.009 0.000 0.256 216 D C 0.943 177.228 176.300 -0.025 0.000 1.214 216 D CA -0.071 53.883 54.000 -0.077 0.000 0.877 216 D CB 1.522 42.246 40.800 -0.127 0.000 1.111 216 D HN 0.176 nan 8.370 nan 0.000 0.478 217 V N 1.274 121.160 119.914 -0.047 0.000 3.426 217 V HA 0.592 4.717 4.120 0.009 0.000 0.271 217 V C 0.908 176.951 176.094 -0.086 0.000 1.530 217 V CA 0.424 62.696 62.300 -0.047 0.000 1.021 217 V CB -0.225 31.535 31.823 -0.106 0.000 0.824 217 V HN 0.800 nan 8.190 nan 0.000 0.432 218 G N 0.450 109.169 108.800 -0.134 0.000 2.423 218 G HA2 0.157 4.123 3.960 0.009 0.000 0.684 218 G HA3 0.157 4.123 3.960 0.009 0.000 0.684 218 G C -1.441 173.280 174.900 -0.298 0.000 1.309 218 G CA -0.432 44.564 45.100 -0.173 0.000 0.950 218 G HN 0.470 nan 8.290 nan 0.000 0.587 219 L N 0.496 121.427 121.223 -0.487 0.000 2.333 219 L HA 0.773 5.119 4.340 0.009 0.000 0.263 219 L C 1.484 178.174 176.870 -0.301 0.000 1.014 219 L CA -0.135 54.377 54.840 -0.547 0.000 0.820 219 L CB 1.361 42.794 42.059 -1.043 0.000 1.352 219 L HN 2.353 nan 8.230 nan 0.000 0.421 220 G N 1.749 110.531 108.800 -0.029 0.000 2.611 220 G HA2 -0.338 3.628 3.960 0.009 0.000 0.301 220 G HA3 -0.338 3.628 3.960 0.009 0.000 0.301 220 G C 0.551 175.508 174.900 0.095 0.000 1.233 220 G CA 0.576 45.760 45.100 0.139 0.000 0.993 220 G HN 0.857 nan 8.290 nan 0.000 0.553 221 K N 2.082 122.557 120.400 0.124 0.000 2.522 221 K HA 0.246 4.572 4.320 0.009 0.000 0.194 221 K C 1.528 178.138 176.600 0.017 0.000 1.026 221 K CA 1.282 57.615 56.287 0.077 0.000 1.119 221 K CB 0.242 32.772 32.500 0.050 0.000 0.856 221 K HN 1.048 nan 8.250 nan 0.000 0.513 222 G N 1.093 109.926 108.800 0.055 0.000 3.377 222 G HA2 0.029 3.994 3.960 0.009 0.000 0.257 222 G HA3 0.029 3.994 3.960 0.009 0.000 0.257 222 G C 0.098 175.091 174.900 0.156 0.000 1.038 222 G CA -0.549 44.591 45.100 0.066 0.000 0.809 222 G HN 0.238 nan 8.290 nan 0.000 0.526 223 R N -0.061 120.498 120.500 0.098 0.000 2.491 223 R HA 0.277 4.622 4.340 0.009 0.000 0.283 223 R C 0.058 176.400 176.300 0.071 0.000 1.072 223 R CA -0.134 55.903 56.100 -0.105 0.000 1.048 223 R CB -0.078 30.062 30.300 -0.266 0.000 0.983 223 R HN 0.304 nan 8.270 nan 0.000 0.450 224 Y N 1.279 121.606 120.300 0.046 0.000 4.798 224 Y HA -0.293 4.263 4.550 0.010 0.000 0.237 224 Y C -0.560 175.202 175.900 -0.230 0.000 1.017 224 Y CA 0.835 58.876 58.100 -0.098 0.000 2.010 224 Y CB -2.386 35.970 38.460 -0.173 0.000 1.582 224 Y HN 0.692 nan 8.280 nan 0.000 0.621 225 Y N -1.100 119.265 120.300 0.108 0.000 2.696 225 Y HA 0.559 5.114 4.550 0.008 0.000 0.260 225 Y C 0.387 176.307 175.900 0.033 0.000 1.165 225 Y CA -0.070 58.083 58.100 0.088 0.000 1.189 225 Y CB 1.033 39.571 38.460 0.130 0.000 1.180 225 Y HN -0.035 nan 8.280 nan 0.000 0.538 226 S N 0.695 116.456 115.700 0.103 0.000 2.776 226 S HA 0.400 4.875 4.470 0.009 0.000 0.284 226 S C -1.207 173.431 174.600 0.063 0.000 1.160 226 S CA -0.640 57.609 58.200 0.082 0.000 1.051 226 S CB 1.641 64.887 63.200 0.076 0.000 1.037 226 S HN -0.015 nan 8.310 nan 0.000 0.485 227 V N 4.520 124.467 119.914 0.055 0.000 2.417 227 V HA 0.638 4.763 4.120 0.009 0.000 0.291 227 V C -1.251 174.900 176.094 0.094 0.000 1.024 227 V CA -0.455 61.880 62.300 0.058 0.000 0.861 227 V CB 1.370 33.208 31.823 0.024 0.000 0.985 227 V HN 0.843 nan 8.190 nan 0.000 0.436 228 N N 4.986 123.742 118.700 0.093 0.000 2.399 228 N HA 0.434 5.179 4.740 0.009 0.000 0.284 228 N C -1.232 174.288 175.510 0.017 0.000 1.025 228 N CA -0.331 52.813 53.050 0.156 0.000 0.885 228 N CB 2.246 40.852 38.487 0.199 0.000 1.339 228 N HN 0.500 nan 8.380 nan 0.000 0.487 229 V N 3.759 123.635 119.914 -0.063 0.000 2.277 229 V HA 0.280 4.406 4.120 0.009 0.000 0.269 229 V C -2.025 173.890 176.094 -0.298 0.000 1.036 229 V CA -1.561 60.647 62.300 -0.154 0.000 0.821 229 V CB 1.036 32.773 31.823 -0.144 0.000 1.052 229 V HN 0.479 nan 8.190 nan 0.000 0.462 230 P HA 0.289 nan 4.420 nan 0.000 0.276 230 P C -0.630 176.661 177.300 -0.015 0.000 1.264 230 P CA 0.078 63.129 63.100 -0.082 0.000 0.769 230 P CB 1.176 32.984 31.700 0.179 0.000 0.840 231 I N 2.739 123.327 120.570 0.030 0.000 2.924 231 I HA 0.443 4.619 4.170 0.009 0.000 0.316 231 I C 0.797 176.968 176.117 0.091 0.000 1.014 231 I CA -0.996 60.302 61.300 -0.003 0.000 1.106 231 I CB 1.068 38.980 38.000 -0.147 0.000 1.311 231 I HN 0.305 nan 8.210 nan 0.000 0.502 232 Q N 0.899 120.688 119.800 -0.018 0.000 2.359 232 Q HA 0.354 4.700 4.340 0.009 0.000 0.275 232 Q C -1.202 174.811 176.000 0.022 0.000 1.082 232 Q CA -0.876 54.941 55.803 0.023 0.000 0.849 232 Q CB 1.436 30.161 28.738 -0.022 0.000 1.377 232 Q HN 0.477 nan 8.270 nan 0.000 0.452 233 D N -0.312 120.126 120.400 0.063 0.000 2.443 233 D HA 0.283 4.929 4.640 0.009 0.000 0.234 233 D C 1.116 177.426 176.300 0.016 0.000 1.172 233 D CA 1.964 56.017 54.000 0.089 0.000 0.878 233 D CB 0.249 41.065 40.800 0.027 0.000 1.204 233 D HN 0.747 nan 8.370 nan 0.000 0.453 234 G N 0.459 109.282 108.800 0.039 0.000 2.234 234 G HA2 -0.321 3.645 3.960 0.009 0.000 0.260 234 G HA3 -0.321 3.645 3.960 0.009 0.000 0.260 234 G C 0.511 175.375 174.900 -0.060 0.000 0.987 234 G CA 0.070 45.164 45.100 -0.009 0.000 0.625 234 G HN 0.592 nan 8.290 nan 0.000 0.532 235 I N 1.864 122.341 120.570 -0.155 0.000 2.845 235 I HA 0.340 4.515 4.170 0.009 0.000 0.296 235 I C 0.582 176.631 176.117 -0.114 0.000 1.216 235 I CA 0.658 61.838 61.300 -0.199 0.000 1.438 235 I CB 0.452 38.194 38.000 -0.429 0.000 1.342 235 I HN 0.459 nan 8.210 nan 0.000 0.577 236 Q N 4.182 123.948 119.800 -0.057 0.000 2.418 236 Q HA 0.293 4.638 4.340 0.009 0.000 0.276 236 Q C 0.457 176.460 176.000 0.006 0.000 1.081 236 Q CA -0.653 55.129 55.803 -0.034 0.000 0.864 236 Q CB 1.021 29.740 28.738 -0.032 0.000 1.384 236 Q HN 0.634 nan 8.270 nan 0.000 0.467 237 D N 0.481 120.874 120.400 -0.011 0.000 2.172 237 D HA -0.238 4.408 4.640 0.009 0.000 0.196 237 D C 1.267 177.615 176.300 0.080 0.000 0.999 237 D CA 1.251 55.265 54.000 0.023 0.000 0.856 237 D CB 0.238 41.024 40.800 -0.024 0.000 0.934 237 D HN 0.367 nan 8.370 nan 0.000 0.453 238 E N 0.963 121.186 120.200 0.039 0.000 2.002 238 E HA -0.192 4.164 4.350 0.009 0.000 0.205 238 E C 1.949 178.595 176.600 0.077 0.000 1.020 238 E CA 1.183 57.608 56.400 0.042 0.000 0.856 238 E CB -0.162 29.543 29.700 0.008 0.000 0.788 238 E HN 0.266 nan 8.360 nan 0.000 0.477 239 K N -0.480 119.945 120.400 0.041 0.000 2.063 239 K HA -0.195 4.131 4.320 0.009 0.000 0.208 239 K C 2.339 178.957 176.600 0.029 0.000 1.048 239 K CA 1.363 57.659 56.287 0.014 0.000 0.928 239 K CB -0.502 31.978 32.500 -0.033 0.000 0.713 239 K HN 0.188 nan 8.250 nan 0.000 0.442 240 Y N 0.531 120.795 120.300 -0.059 0.000 2.069 240 Y HA -0.398 4.157 4.550 0.009 0.000 0.278 240 Y C 2.376 178.267 175.900 -0.014 0.000 1.175 240 Y CA 1.985 60.048 58.100 -0.061 0.000 1.134 240 Y CB -0.415 38.017 38.460 -0.047 0.000 0.965 240 Y HN 0.118 nan 8.280 nan 0.000 0.498 241 Y N 0.993 121.378 120.300 0.143 0.000 2.181 241 Y HA -0.301 4.255 4.550 0.010 0.000 0.288 241 Y C 2.464 178.312 175.900 -0.087 0.000 1.146 241 Y CA 2.141 60.264 58.100 0.039 0.000 1.164 241 Y CB -0.665 37.812 38.460 0.029 0.000 0.982 241 Y HN 0.280 nan 8.280 nan 0.000 0.515 242 Q N -0.010 119.771 119.800 -0.032 0.000 2.014 242 Q HA -0.255 4.090 4.340 0.009 0.000 0.207 242 Q C 2.346 178.207 176.000 -0.232 0.000 0.993 242 Q CA 2.517 58.245 55.803 -0.124 0.000 0.850 242 Q CB -0.413 28.299 28.738 -0.044 0.000 0.916 242 Q HN 0.547 nan 8.270 nan 0.000 0.417 243 I N 0.020 120.458 120.570 -0.220 0.000 2.127 243 I HA -0.356 3.819 4.170 0.009 0.000 0.241 243 I C 2.792 178.719 176.117 -0.316 0.000 1.075 243 I CA 0.933 62.081 61.300 -0.253 0.000 1.334 243 I CB -0.435 37.389 38.000 -0.294 0.000 1.040 243 I HN 0.431 nan 8.210 nan 0.000 0.405 244 C N 0.886 119.937 119.300 -0.416 0.000 2.473 244 C HA -0.185 4.281 4.460 0.009 0.000 0.279 244 C C 2.879 177.615 174.990 -0.424 0.000 1.250 244 C CA 1.246 60.029 59.018 -0.391 0.000 1.713 244 C CB -0.967 26.556 27.740 -0.362 0.000 2.066 244 C HN 0.518 nan 8.230 nan 0.000 0.474 245 E N 0.109 119.876 120.200 -0.722 0.000 2.267 245 E HA -0.179 4.176 4.350 0.009 0.000 0.197 245 E C 2.193 178.458 176.600 -0.558 0.000 0.998 245 E CA 1.260 57.084 56.400 -0.961 0.000 0.830 245 E CB -0.196 28.607 29.700 -1.496 0.000 0.751 245 E HN 0.725 nan 8.360 nan 0.000 0.491 246 S N -0.373 115.109 115.700 -0.363 0.000 2.329 246 S HA -0.113 4.363 4.470 0.009 0.000 0.215 246 S C 2.119 176.658 174.600 -0.102 0.000 1.031 246 S CA 1.431 59.516 58.200 -0.190 0.000 0.985 246 S CB -0.392 62.715 63.200 -0.154 0.000 0.917 246 S HN 0.165 nan 8.310 nan 0.000 0.441 247 V N 2.537 122.389 119.914 -0.103 0.000 2.255 247 V HA -0.168 3.958 4.120 0.009 0.000 0.247 247 V C 2.569 178.690 176.094 0.045 0.000 1.051 247 V CA 2.105 64.385 62.300 -0.034 0.000 1.018 247 V CB -0.921 30.869 31.823 -0.055 0.000 0.641 247 V HN 0.508 nan 8.190 nan 0.000 0.445 248 L N -0.246 121.016 121.223 0.064 0.000 2.261 248 L HA -0.222 4.124 4.340 0.009 0.000 0.216 248 L C 2.552 179.709 176.870 0.478 0.000 1.114 248 L CA 1.656 56.678 54.840 0.304 0.000 0.777 248 L CB -0.558 41.712 42.059 0.352 0.000 0.910 248 L HN 0.386 nan 8.230 nan 0.000 0.440 249 K N -0.034 120.545 120.400 0.298 0.000 2.007 249 K HA -0.152 4.174 4.320 0.009 0.000 0.206 249 K C 2.004 178.761 176.600 0.262 0.000 1.047 249 K CA 1.059 57.559 56.287 0.356 0.000 0.937 249 K CB 0.148 32.762 32.500 0.189 0.000 0.718 249 K HN 0.199 nan 8.250 nan 0.000 0.438 250 E N 0.766 121.055 120.200 0.149 0.000 2.023 250 E HA -0.176 4.180 4.350 0.009 0.000 0.196 250 E C 2.227 178.887 176.600 0.099 0.000 1.003 250 E CA 1.253 57.709 56.400 0.093 0.000 0.809 250 E CB -0.729 29.000 29.700 0.048 0.000 0.755 250 E HN 0.132 nan 8.360 nan 0.000 0.449 251 V N 1.328 121.307 119.914 0.108 0.000 2.278 251 V HA -0.301 3.825 4.120 0.009 0.000 0.251 251 V C 2.309 178.477 176.094 0.123 0.000 1.062 251 V CA 2.123 64.474 62.300 0.084 0.000 1.038 251 V CB -0.741 31.121 31.823 0.066 0.000 0.646 251 V HN 0.200 nan 8.190 nan 0.000 0.447 252 Y N 0.920 121.201 120.300 -0.032 0.000 2.114 252 Y HA -0.279 4.276 4.550 0.009 0.000 0.284 252 Y C 2.688 178.514 175.900 -0.123 0.000 1.143 252 Y CA 2.014 59.975 58.100 -0.231 0.000 1.135 252 Y CB -0.639 37.615 38.460 -0.343 0.000 0.980 252 Y HN 0.336 nan 8.280 nan 0.000 0.499 253 Q N -0.463 119.305 119.800 -0.053 0.000 2.014 253 Q HA -0.216 4.130 4.340 0.009 0.000 0.207 253 Q C 2.343 178.267 176.000 -0.127 0.000 0.993 253 Q CA 1.902 57.625 55.803 -0.133 0.000 0.850 253 Q CB -0.544 28.189 28.738 -0.008 0.000 0.916 253 Q HN 0.550 nan 8.270 nan 0.000 0.417 254 A N -1.002 121.798 122.820 -0.034 0.000 2.206 254 A HA -0.055 4.270 4.320 0.009 0.000 0.211 254 A C 1.415 179.035 177.584 0.060 0.000 1.158 254 A CA 0.596 52.631 52.037 -0.005 0.000 0.761 254 A CB -0.138 18.865 19.000 0.005 0.000 0.801 254 A HN 0.417 nan 8.150 nan 0.000 0.473 255 F N -0.452 119.418 119.950 -0.132 0.000 2.577 255 F HA 0.243 4.775 4.527 0.009 0.000 0.276 255 F C 0.587 176.302 175.800 -0.142 0.000 1.032 255 F CA 0.390 58.337 58.000 -0.087 0.000 1.297 255 F CB 0.129 39.098 39.000 -0.053 0.000 1.061 255 F HN 0.375 nan 8.300 nan 0.000 0.680 256 N N 1.751 120.313 118.700 -0.231 0.000 2.586 256 N HA -0.138 4.607 4.740 0.009 0.000 0.282 256 N C -2.677 172.677 175.510 -0.260 0.000 1.171 256 N CA -0.341 52.474 53.050 -0.391 0.000 0.733 256 N CB -0.268 38.005 38.487 -0.357 0.000 0.910 256 N HN 0.033 nan 8.380 nan 0.000 0.548 257 P HA 0.089 nan 4.420 nan 0.000 0.273 257 P C 0.326 177.628 177.300 0.003 0.000 1.250 257 P CA -0.296 62.858 63.100 0.091 0.000 0.793 257 P CB 0.632 32.464 31.700 0.221 0.000 1.011 258 K N -0.498 119.915 120.400 0.022 0.000 2.399 258 K HA 0.459 4.784 4.320 0.009 0.000 0.196 258 K C 0.471 176.950 176.600 -0.203 0.000 1.117 258 K CA 0.403 56.700 56.287 0.017 0.000 0.965 258 K CB 0.609 33.215 32.500 0.177 0.000 0.983 258 K HN 0.496 nan 8.250 nan 0.000 0.531 259 A N 0.484 123.165 122.820 -0.231 0.000 2.609 259 A HA 0.693 5.019 4.320 0.009 0.000 0.291 259 A C -1.421 176.092 177.584 -0.117 0.000 1.096 259 A CA -0.569 51.227 52.037 -0.402 0.000 0.684 259 A CB 1.809 20.317 19.000 -0.820 0.000 1.282 259 A HN -0.141 nan 8.150 nan 0.000 0.412 260 V N 0.345 120.205 119.914 -0.090 0.000 2.733 260 V HA 0.516 4.641 4.120 0.009 0.000 0.306 260 V C -0.954 175.138 176.094 -0.003 0.000 1.084 260 V CA -0.537 61.771 62.300 0.014 0.000 0.905 260 V CB 1.887 33.775 31.823 0.107 0.000 1.010 260 V HN 0.760 nan 8.190 nan 0.000 0.424 261 V N 5.726 125.666 119.914 0.043 0.000 2.334 261 V HA 0.465 4.590 4.120 0.009 0.000 0.281 261 V C -0.539 175.588 176.094 0.054 0.000 1.016 261 V CA -0.453 61.891 62.300 0.073 0.000 0.832 261 V CB 1.475 33.394 31.823 0.160 0.000 0.999 261 V HN 0.636 nan 8.190 nan 0.000 0.439 262 L N 5.135 126.343 121.223 -0.025 0.000 2.294 262 L HA 0.507 4.852 4.340 0.009 0.000 0.283 262 L C -0.129 176.701 176.870 -0.066 0.000 1.015 262 L CA 0.272 55.062 54.840 -0.083 0.000 0.831 262 L CB 1.433 43.454 42.059 -0.064 0.000 1.217 262 L HN 0.632 nan 8.230 nan 0.000 0.420 263 Q N 5.199 124.951 119.800 -0.079 0.000 2.274 263 Q HA 0.328 4.674 4.340 0.009 0.000 0.256 263 Q C -0.925 175.115 176.000 0.067 0.000 0.927 263 Q CA -0.210 55.602 55.803 0.015 0.000 0.939 263 Q CB 1.258 30.050 28.738 0.091 0.000 1.201 263 Q HN 0.833 nan 8.270 nan 0.000 0.426 264 L N 3.584 124.887 121.223 0.133 0.000 3.141 264 L HA 0.337 4.682 4.340 0.009 0.000 0.263 264 L C 0.873 178.019 176.870 0.460 0.000 1.312 264 L CA -0.652 54.353 54.840 0.274 0.000 1.012 264 L CB 0.779 43.040 42.059 0.336 0.000 1.408 264 L HN 0.672 nan 8.230 nan 0.000 0.559 265 G N 0.322 109.344 108.800 0.371 0.000 2.138 265 G HA2 0.116 4.081 3.960 0.009 0.000 0.244 265 G HA3 0.116 4.081 3.960 0.009 0.000 0.244 265 G C 0.920 176.019 174.900 0.331 0.000 1.166 265 G CA 0.386 45.745 45.100 0.432 0.000 0.902 265 G HN 0.513 nan 8.290 nan 0.000 0.460 266 A N 2.341 125.275 122.820 0.190 0.000 2.302 266 A HA 0.149 4.475 4.320 0.009 0.000 0.219 266 A C 1.678 179.213 177.584 -0.081 0.000 1.243 266 A CA 0.808 52.796 52.037 -0.082 0.000 0.856 266 A CB 0.003 18.684 19.000 -0.531 0.000 0.893 266 A HN 0.697 nan 8.150 nan 0.000 0.491 267 D N -0.353 120.061 120.400 0.022 0.000 2.338 267 D HA -0.102 4.543 4.640 0.009 0.000 0.239 267 D C 1.186 177.505 176.300 0.031 0.000 1.095 267 D CA 1.255 55.306 54.000 0.086 0.000 0.888 267 D CB -0.742 40.237 40.800 0.299 0.000 0.899 267 D HN 0.405 nan 8.370 nan 0.000 0.525 268 T N -2.788 111.773 114.554 0.013 0.000 3.015 268 T HA 0.176 4.531 4.350 0.009 0.000 0.250 268 T C 0.848 175.574 174.700 0.044 0.000 1.057 268 T CA -0.468 61.642 62.100 0.017 0.000 1.066 268 T CB -0.118 68.819 68.868 0.114 0.000 0.959 268 T HN -0.093 nan 8.240 nan 0.000 0.488 269 I N 3.097 123.657 120.570 -0.015 0.000 2.752 269 I HA 0.406 4.581 4.170 0.009 0.000 0.287 269 I C 1.108 177.206 176.117 -0.033 0.000 1.188 269 I CA -0.477 60.795 61.300 -0.046 0.000 1.427 269 I CB 0.204 38.143 38.000 -0.103 0.000 1.365 269 I HN 0.393 nan 8.210 nan 0.000 0.585 270 A N 4.681 127.480 122.820 -0.036 0.000 2.561 270 A HA 0.418 4.744 4.320 0.009 0.000 0.234 270 A C 1.373 178.929 177.584 -0.047 0.000 1.055 270 A CA 0.512 52.532 52.037 -0.030 0.000 0.756 270 A CB -0.659 18.318 19.000 -0.039 0.000 0.986 270 A HN 1.484 nan 8.150 nan 0.000 0.505 271 G N 1.473 110.252 108.800 -0.035 0.000 2.217 271 G HA2 -0.242 3.723 3.960 0.009 0.000 0.246 271 G HA3 -0.242 3.723 3.960 0.009 0.000 0.246 271 G C 0.077 174.955 174.900 -0.037 0.000 0.990 271 G CA 0.608 45.681 45.100 -0.046 0.000 0.627 271 G HN 1.123 nan 8.290 nan 0.000 0.522 272 D N 0.961 121.347 120.400 -0.023 0.000 2.382 272 D HA 0.479 5.124 4.640 0.009 0.000 0.245 272 D C -0.209 176.106 176.300 0.025 0.000 1.120 272 D CA -1.176 52.829 54.000 0.008 0.000 0.890 272 D CB 1.154 41.976 40.800 0.036 0.000 1.201 272 D HN 0.057 nan 8.370 nan 0.000 0.433 273 P HA -0.225 nan 4.420 nan 0.000 0.217 273 P C 1.336 178.650 177.300 0.023 0.000 1.151 273 P CA 1.201 64.306 63.100 0.008 0.000 0.849 273 P CB 0.074 31.761 31.700 -0.022 0.000 0.787 274 M N -1.991 117.644 119.600 0.058 0.000 2.426 274 M HA -0.131 4.355 4.480 0.009 0.000 0.261 274 M C 0.560 176.896 176.300 0.061 0.000 1.068 274 M CA 0.721 56.080 55.300 0.098 0.000 1.066 274 M CB -2.024 30.668 32.600 0.152 0.000 1.399 274 M HN -0.047 nan 8.290 nan 0.000 0.449 275 C N 1.317 120.636 119.300 0.031 0.000 2.955 275 C HA -0.172 4.293 4.460 0.009 0.000 0.234 275 C C 1.737 176.729 174.990 0.003 0.000 1.398 275 C CA 0.449 59.477 59.018 0.016 0.000 2.269 275 C CB -2.652 25.096 27.740 0.014 0.000 1.470 275 C HN 0.603 nan 8.230 nan 0.000 0.438 276 S N -1.565 114.130 115.700 -0.008 0.000 3.334 276 S HA 0.385 4.860 4.470 0.009 0.000 0.224 276 S C 0.481 175.219 174.600 0.229 0.000 0.959 276 S CA -0.017 58.174 58.200 -0.015 0.000 0.815 276 S CB 0.046 63.074 63.200 -0.286 0.000 0.861 276 S HN 0.589 nan 8.310 nan 0.000 0.596 277 F N 2.000 121.920 119.950 -0.049 0.000 2.368 277 F HA 0.406 4.938 4.527 0.008 0.000 0.308 277 F C 0.842 176.618 175.800 -0.040 0.000 1.198 277 F CA -0.623 57.358 58.000 -0.031 0.000 1.130 277 F CB 0.467 39.460 39.000 -0.012 0.000 1.300 277 F HN 0.159 nan 8.300 nan 0.000 0.537 278 N N 1.419 120.202 118.700 0.138 0.000 2.642 278 N HA 0.162 4.908 4.740 0.009 0.000 0.308 278 N C -1.026 174.481 175.510 -0.005 0.000 1.914 278 N CA -0.127 52.947 53.050 0.039 0.000 0.893 278 N CB 0.165 38.657 38.487 0.009 0.000 1.322 278 N HN 0.333 nan 8.380 nan 0.000 0.490 279 M N 0.199 119.797 119.600 -0.004 0.000 2.368 279 M HA 0.389 4.874 4.480 0.009 0.000 0.311 279 M C 0.568 176.820 176.300 -0.080 0.000 1.168 279 M CA -0.313 54.942 55.300 -0.075 0.000 1.044 279 M CB 1.127 33.642 32.600 -0.142 0.000 1.506 279 M HN 0.315 nan 8.290 nan 0.000 0.475 280 T N -2.061 112.432 114.554 -0.102 0.000 2.876 280 T HA 0.504 4.860 4.350 0.009 0.000 0.289 280 T C -2.122 172.506 174.700 -0.120 0.000 1.014 280 T CA -1.689 60.339 62.100 -0.120 0.000 0.986 280 T CB 2.103 70.889 68.868 -0.136 0.000 1.021 280 T HN 0.435 nan 8.240 nan 0.000 0.458 281 P HA -0.152 nan 4.420 nan 0.000 0.220 281 P C 1.553 178.871 177.300 0.029 0.000 1.142 281 P CA 0.639 63.718 63.100 -0.036 0.000 0.801 281 P CB -0.098 31.568 31.700 -0.056 0.000 0.764 282 V N 0.304 120.108 119.914 -0.183 0.000 2.358 282 V HA -0.132 3.993 4.120 0.009 0.000 0.246 282 V C 2.876 179.006 176.094 0.061 0.000 1.047 282 V CA 2.367 64.630 62.300 -0.063 0.000 1.035 282 V CB -1.757 29.958 31.823 -0.180 0.000 0.658 282 V HN 0.182 nan 8.190 nan 0.000 0.452 283 G N 0.485 109.280 108.800 -0.008 0.000 2.484 283 G HA2 -0.197 3.769 3.960 0.009 0.000 0.215 283 G HA3 -0.197 3.769 3.960 0.009 0.000 0.215 283 G C 1.467 176.413 174.900 0.077 0.000 1.219 283 G CA 0.942 46.049 45.100 0.013 0.000 0.791 283 G HN 0.326 nan 8.290 nan 0.000 0.550 284 I N 2.254 122.841 120.570 0.029 0.000 2.185 284 I HA -0.190 3.986 4.170 0.009 0.000 0.246 284 I C 3.030 179.241 176.117 0.157 0.000 1.088 284 I CA 1.461 62.813 61.300 0.085 0.000 1.347 284 I CB -1.661 36.387 38.000 0.081 0.000 1.041 284 I HN 0.247 nan 8.210 nan 0.000 0.415 285 G N 1.014 109.923 108.800 0.182 0.000 2.476 285 G HA2 -0.280 3.685 3.960 0.009 0.000 0.218 285 G HA3 -0.280 3.685 3.960 0.009 0.000 0.218 285 G C 1.786 176.740 174.900 0.091 0.000 1.164 285 G CA 0.725 45.916 45.100 0.151 0.000 0.768 285 G HN 0.378 nan 8.290 nan 0.000 0.560 286 K N -0.418 120.025 120.400 0.071 0.000 2.103 286 K HA -0.100 4.225 4.320 0.009 0.000 0.207 286 K C 2.611 179.374 176.600 0.272 0.000 1.048 286 K CA 1.210 57.488 56.287 -0.016 0.000 0.930 286 K CB -0.359 31.893 32.500 -0.415 0.000 0.716 286 K HN 0.375 nan 8.250 nan 0.000 0.444 287 C N 0.580 120.094 119.300 0.357 0.000 2.446 287 C HA -0.060 4.406 4.460 0.009 0.000 0.277 287 C C 2.515 177.596 174.990 0.152 0.000 1.275 287 C CA 0.033 59.242 59.018 0.317 0.000 1.727 287 C CB -0.726 27.183 27.740 0.281 0.000 2.010 287 C HN 0.446 nan 8.230 nan 0.000 0.486 288 L N 1.673 122.958 121.223 0.104 0.000 1.989 288 L HA -0.142 4.203 4.340 0.009 0.000 0.211 288 L C 2.442 179.283 176.870 -0.049 0.000 1.071 288 L CA 1.936 56.786 54.840 0.017 0.000 0.749 288 L CB -0.795 41.283 42.059 0.031 0.000 0.890 288 L HN 0.251 nan 8.230 nan 0.000 0.431 289 K N -1.629 118.761 120.400 -0.016 0.000 2.044 289 K HA -0.277 4.049 4.320 0.009 0.000 0.210 289 K C 2.193 178.730 176.600 -0.106 0.000 1.049 289 K CA 2.131 58.385 56.287 -0.055 0.000 0.927 289 K CB -0.609 31.878 32.500 -0.023 0.000 0.713 289 K HN 0.381 nan 8.250 nan 0.000 0.443 290 Y N 1.552 121.760 120.300 -0.153 0.000 2.207 290 Y HA -0.226 4.329 4.550 0.009 0.000 0.287 290 Y C 1.809 177.260 175.900 -0.747 0.000 1.156 290 Y CA 1.404 59.326 58.100 -0.297 0.000 1.182 290 Y CB -0.082 38.281 38.460 -0.161 0.000 0.979 290 Y HN 0.010 nan 8.280 nan 0.000 0.521 291 I N -0.823 119.315 120.570 -0.719 0.000 2.233 291 I HA -0.308 3.867 4.170 0.009 0.000 0.243 291 I C 2.284 177.937 176.117 -0.773 0.000 1.093 291 I CA 1.130 61.738 61.300 -1.153 0.000 1.380 291 I CB -0.484 37.190 38.000 -0.543 0.000 1.067 291 I HN 0.200 nan 8.210 nan 0.000 0.413 292 L N 0.628 121.608 121.223 -0.406 0.000 2.081 292 L HA -0.287 4.059 4.340 0.009 0.000 0.212 292 L C 2.750 179.478 176.870 -0.236 0.000 1.080 292 L CA 1.429 56.127 54.840 -0.237 0.000 0.754 292 L CB -0.741 41.221 42.059 -0.162 0.000 0.893 292 L HN 0.425 nan 8.230 nan 0.000 0.433 293 Q N -0.139 119.451 119.800 -0.351 0.000 2.248 293 Q HA -0.249 4.096 4.340 0.009 0.000 0.208 293 Q C 1.797 177.698 176.000 -0.164 0.000 0.984 293 Q CA 1.591 57.231 55.803 -0.271 0.000 0.875 293 Q CB -0.209 28.328 28.738 -0.335 0.000 0.910 293 Q HN 0.570 nan 8.270 nan 0.000 0.433 294 W N 0.909 122.024 121.300 -0.308 0.000 2.611 294 W HA -0.004 4.661 4.660 0.009 0.000 0.251 294 W C 0.723 177.162 176.519 -0.132 0.000 1.265 294 W CA 0.669 57.836 57.345 -0.297 0.000 1.295 294 W CB -0.521 28.676 29.460 -0.438 0.000 1.129 294 W HN 0.392 nan 8.180 nan 0.000 0.630 295 Q N -0.794 119.055 119.800 0.080 0.000 2.437 295 Q HA -0.224 4.121 4.340 0.009 0.000 0.274 295 Q C 0.025 176.061 176.000 0.059 0.000 1.165 295 Q CA 0.420 56.251 55.803 0.047 0.000 0.925 295 Q CB -1.928 26.832 28.738 0.036 0.000 1.327 295 Q HN 0.234 nan 8.270 nan 0.000 0.505 296 L N -0.615 120.657 121.223 0.081 0.000 2.431 296 L HA 0.633 4.979 4.340 0.009 0.000 0.260 296 L C 0.791 177.633 176.870 -0.047 0.000 1.098 296 L CA -0.512 54.343 54.840 0.025 0.000 0.800 296 L CB 0.505 42.592 42.059 0.046 0.000 1.210 296 L HN 0.181 nan 8.230 nan 0.000 0.465 297 A N 0.626 123.351 122.820 -0.158 0.000 2.488 297 A HA 0.446 4.771 4.320 0.009 0.000 0.249 297 A C -0.166 177.317 177.584 -0.168 0.000 1.083 297 A CA 0.175 52.105 52.037 -0.179 0.000 0.768 297 A CB -0.216 18.591 19.000 -0.320 0.000 1.017 297 A HN 0.662 nan 8.150 nan 0.000 0.496 298 T N 2.934 117.424 114.554 -0.105 0.000 2.881 298 T HA 0.485 4.841 4.350 0.009 0.000 0.290 298 T C -0.683 173.958 174.700 -0.099 0.000 1.000 298 T CA -0.278 61.769 62.100 -0.089 0.000 0.978 298 T CB 1.106 69.933 68.868 -0.068 0.000 0.997 298 T HN 0.573 nan 8.240 nan 0.000 0.443 299 L N 4.190 125.356 121.223 -0.096 0.000 2.280 299 L HA 0.596 4.941 4.340 0.009 0.000 0.287 299 L C -1.233 175.547 176.870 -0.150 0.000 1.023 299 L CA -0.927 53.844 54.840 -0.114 0.000 0.819 299 L CB 0.470 42.481 42.059 -0.079 0.000 1.212 299 L HN 0.554 nan 8.230 nan 0.000 0.420 300 I N 5.421 125.841 120.570 -0.249 0.000 2.396 300 I HA 0.391 4.566 4.170 0.009 0.000 0.292 300 I C -0.207 175.638 176.117 -0.453 0.000 0.999 300 I CA 0.127 61.209 61.300 -0.364 0.000 1.310 300 I CB 1.466 39.133 38.000 -0.555 0.000 1.404 300 I HN 0.447 nan 8.210 nan 0.000 0.496 301 L N 4.306 125.315 121.223 -0.357 0.000 2.371 301 L HA 0.663 5.008 4.340 0.009 0.000 0.262 301 L C 0.802 177.518 176.870 -0.256 0.000 1.006 301 L CA -0.661 53.999 54.840 -0.301 0.000 0.818 301 L CB 1.869 43.860 42.059 -0.113 0.000 1.354 301 L HN 0.717 nan 8.230 nan 0.000 0.415 302 G N -0.203 108.421 108.800 -0.293 0.000 3.287 302 G HA2 0.625 4.590 3.960 0.009 0.000 0.172 302 G HA3 0.625 4.590 3.960 0.009 0.000 0.172 302 G C 0.343 175.289 174.900 0.077 0.000 1.922 302 G CA 0.392 45.225 45.100 -0.445 0.000 0.952 302 G HN 1.044 nan 8.290 nan 0.000 0.520 303 G N -1.632 107.334 108.800 0.276 0.000 2.395 303 G HA2 0.432 4.398 3.960 0.009 0.000 0.201 303 G HA3 0.432 4.398 3.960 0.009 0.000 0.201 303 G C 0.627 175.842 174.900 0.525 0.000 1.206 303 G CA 0.150 45.526 45.100 0.461 0.000 1.210 303 G HN 1.618 nan 8.290 nan 0.000 0.557 304 G N -0.374 108.614 108.800 0.314 0.000 2.720 304 G HA2 0.650 4.615 3.960 0.009 0.000 0.237 304 G HA3 0.650 4.615 3.960 0.009 0.000 0.237 304 G C 0.740 175.534 174.900 -0.177 0.000 1.239 304 G CA 1.391 46.527 45.100 0.060 0.000 0.847 304 G HN 2.393 nan 8.290 nan 0.000 0.593 305 G N -0.743 107.624 108.800 -0.723 0.000 2.177 305 G HA2 0.293 4.258 3.960 0.009 0.000 0.202 305 G HA3 0.293 4.258 3.960 0.009 0.000 0.202 305 G C -0.709 173.711 174.900 -0.801 0.000 1.581 305 G CA -0.516 44.222 45.100 -0.603 0.000 0.983 305 G HN 0.725 nan 8.290 nan 0.000 0.689 306 Y N 0.942 121.163 120.300 -0.132 0.000 2.648 306 Y HA 0.333 4.889 4.550 0.009 0.000 0.270 306 Y C 1.169 176.991 175.900 -0.131 0.000 1.043 306 Y CA -0.573 57.456 58.100 -0.119 0.000 1.238 306 Y CB 1.206 39.606 38.460 -0.098 0.000 1.385 306 Y HN 0.504 nan 8.280 nan 0.000 0.569 307 N N 2.432 121.104 118.700 -0.046 0.000 2.918 307 N HA 0.142 4.888 4.740 0.009 0.000 0.247 307 N C 0.935 176.331 175.510 -0.191 0.000 1.117 307 N CA 0.192 53.181 53.050 -0.101 0.000 1.005 307 N CB 0.175 38.597 38.487 -0.108 0.000 1.297 307 N HN 0.347 nan 8.380 nan 0.000 0.513 308 L N 1.568 122.680 121.223 -0.185 0.000 1.976 308 L HA -0.325 4.021 4.340 0.009 0.000 0.223 308 L C 2.351 179.033 176.870 -0.313 0.000 1.081 308 L CA 2.140 56.834 54.840 -0.243 0.000 0.784 308 L CB -1.271 40.673 42.059 -0.192 0.000 0.896 308 L HN 0.449 nan 8.230 nan 0.000 0.438 309 A N 0.443 123.041 122.820 -0.370 0.000 1.881 309 A HA -0.315 4.011 4.320 0.009 0.000 0.219 309 A C 2.037 179.421 177.584 -0.334 0.000 1.215 309 A CA 2.664 54.357 52.037 -0.574 0.000 0.648 309 A CB -0.934 17.692 19.000 -0.623 0.000 0.832 309 A HN 0.509 nan 8.150 nan 0.000 0.455 310 N N -0.656 117.884 118.700 -0.268 0.000 2.061 310 N HA -0.115 4.630 4.740 0.009 0.000 0.193 310 N C 1.782 177.106 175.510 -0.309 0.000 1.030 310 N CA 2.025 54.941 53.050 -0.224 0.000 0.856 310 N CB -0.944 37.422 38.487 -0.201 0.000 1.023 310 N HN 0.549 nan 8.380 nan 0.000 0.424 311 T N 0.566 114.869 114.554 -0.419 0.000 2.699 311 T HA -0.163 4.192 4.350 0.009 0.000 0.268 311 T C 1.862 176.145 174.700 -0.695 0.000 1.036 311 T CA 1.521 63.189 62.100 -0.720 0.000 1.147 311 T CB -0.504 67.882 68.868 -0.803 0.000 0.862 311 T HN 0.383 nan 8.240 nan 0.000 0.446 312 A N 2.133 124.724 122.820 -0.382 0.000 1.845 312 A HA -0.166 4.160 4.320 0.009 0.000 0.215 312 A C 2.353 179.855 177.584 -0.136 0.000 1.195 312 A CA 1.679 53.603 52.037 -0.188 0.000 0.616 312 A CB -0.581 18.427 19.000 0.013 0.000 0.832 312 A HN 0.508 nan 8.150 nan 0.000 0.443 313 R N -0.868 119.603 120.500 -0.049 0.000 2.096 313 R HA -0.217 4.129 4.340 0.009 0.000 0.240 313 R C 2.394 178.627 176.300 -0.112 0.000 1.139 313 R CA 1.515 57.583 56.100 -0.053 0.000 0.952 313 R CB -1.439 28.847 30.300 -0.024 0.000 0.854 313 R HN 0.659 nan 8.270 nan 0.000 0.436 314 C N 0.478 119.664 119.300 -0.191 0.000 2.418 314 C HA -0.139 4.327 4.460 0.009 0.000 0.280 314 C C 2.437 177.389 174.990 -0.064 0.000 1.223 314 C CA 0.640 59.568 59.018 -0.149 0.000 1.736 314 C CB -1.119 26.442 27.740 -0.298 0.000 2.056 314 C HN 0.634 nan 8.230 nan 0.000 0.459 315 W N 0.857 121.897 121.300 -0.432 0.000 2.374 315 W HA -0.009 4.656 4.660 0.009 0.000 0.288 315 W C 2.613 178.766 176.519 -0.610 0.000 1.218 315 W CA 1.632 58.450 57.345 -0.878 0.000 1.245 315 W CB -1.835 26.718 29.460 -1.511 0.000 1.126 315 W HN 0.395 nan 8.180 nan 0.000 0.545 316 T N -0.333 114.114 114.554 -0.179 0.000 2.737 316 T HA -0.261 4.095 4.350 0.009 0.000 0.265 316 T C 1.500 176.107 174.700 -0.155 0.000 1.038 316 T CA 1.620 63.614 62.100 -0.178 0.000 1.144 316 T CB -0.854 67.878 68.868 -0.225 0.000 0.866 316 T HN 0.132 nan 8.240 nan 0.000 0.434 317 Y N 2.084 122.250 120.300 -0.224 0.000 2.165 317 Y HA -0.119 4.436 4.550 0.009 0.000 0.286 317 Y C 1.953 177.799 175.900 -0.089 0.000 1.155 317 Y CA 1.091 59.079 58.100 -0.187 0.000 1.164 317 Y CB -0.675 37.694 38.460 -0.151 0.000 0.978 317 Y HN 0.130 nan 8.280 nan 0.000 0.513 318 L N -0.832 120.300 121.223 -0.151 0.000 2.046 318 L HA -0.246 4.100 4.340 0.009 0.000 0.208 318 L C 2.346 179.191 176.870 -0.042 0.000 1.077 318 L CA 1.893 56.662 54.840 -0.119 0.000 0.747 318 L CB -1.061 41.103 42.059 0.175 0.000 0.896 318 L HN 0.208 nan 8.230 nan 0.000 0.432 319 T N -0.229 114.369 114.554 0.072 0.000 2.759 319 T HA -0.157 4.198 4.350 0.009 0.000 0.269 319 T C 1.831 176.489 174.700 -0.071 0.000 1.042 319 T CA 1.357 63.515 62.100 0.097 0.000 1.140 319 T CB -0.576 68.353 68.868 0.102 0.000 0.864 319 T HN 0.589 nan 8.240 nan 0.000 0.455 320 G N 1.217 109.912 108.800 -0.174 0.000 2.459 320 G HA2 -0.193 3.772 3.960 0.009 0.000 0.217 320 G HA3 -0.193 3.772 3.960 0.009 0.000 0.217 320 G C 1.708 176.479 174.900 -0.215 0.000 1.183 320 G CA 0.986 45.964 45.100 -0.203 0.000 0.776 320 G HN 0.436 nan 8.290 nan 0.000 0.552 321 V N 1.453 121.164 119.914 -0.337 0.000 2.282 321 V HA -0.226 3.899 4.120 0.009 0.000 0.249 321 V C 2.778 178.781 176.094 -0.151 0.000 1.057 321 V CA 1.764 63.895 62.300 -0.282 0.000 1.032 321 V CB -0.476 31.140 31.823 -0.345 0.000 0.645 321 V HN 0.411 nan 8.190 nan 0.000 0.447 322 I N -0.560 119.944 120.570 -0.111 0.000 2.530 322 I HA -0.218 3.957 4.170 0.009 0.000 0.257 322 I C 1.779 177.856 176.117 -0.066 0.000 1.179 322 I CA 1.467 62.723 61.300 -0.073 0.000 1.440 322 I CB -0.135 37.838 38.000 -0.045 0.000 1.087 322 I HN 0.303 nan 8.210 nan 0.000 0.440 323 L N -0.002 121.177 121.223 -0.072 0.000 2.667 323 L HA 0.285 4.630 4.340 0.009 0.000 0.232 323 L C 1.429 178.266 176.870 -0.055 0.000 1.138 323 L CA 0.145 54.952 54.840 -0.055 0.000 0.921 323 L CB -0.022 42.008 42.059 -0.048 0.000 1.180 323 L HN 0.372 nan 8.230 nan 0.000 0.487 324 G N 0.838 109.595 108.800 -0.071 0.000 2.258 324 G HA2 -0.261 3.705 3.960 0.009 0.000 0.274 324 G HA3 -0.261 3.705 3.960 0.009 0.000 0.274 324 G C 0.209 175.078 174.900 -0.051 0.000 1.021 324 G CA 0.346 45.409 45.100 -0.062 0.000 0.798 324 G HN 0.185 nan 8.290 nan 0.000 0.507 325 K N 0.185 120.548 120.400 -0.062 0.000 2.123 325 K HA 0.612 4.937 4.320 0.009 0.000 0.259 325 K C 0.091 176.666 176.600 -0.042 0.000 0.960 325 K CA -0.341 55.922 56.287 -0.040 0.000 0.872 325 K CB 1.473 33.954 32.500 -0.033 0.000 1.079 325 K HN 0.071 nan 8.250 nan 0.000 0.440 326 T N 3.511 118.063 114.554 -0.004 0.000 2.756 326 T HA 0.362 4.717 4.350 0.009 0.000 0.290 326 T C 0.077 174.807 174.700 0.050 0.000 0.985 326 T CA -0.764 61.349 62.100 0.022 0.000 0.955 326 T CB 0.474 69.361 68.868 0.030 0.000 0.930 326 T HN 0.090 nan 8.240 nan 0.000 0.451 327 L N 2.909 124.164 121.223 0.054 0.000 2.421 327 L HA 0.553 4.898 4.340 0.009 0.000 0.263 327 L C 1.091 178.072 176.870 0.185 0.000 1.122 327 L CA -0.620 54.292 54.840 0.119 0.000 0.804 327 L CB 0.579 42.539 42.059 -0.165 0.000 1.150 327 L HN 0.722 nan 8.230 nan 0.000 0.457 328 S N -0.428 115.459 115.700 0.311 0.000 2.616 328 S HA 0.315 4.790 4.470 0.009 0.000 0.277 328 S C 1.036 175.758 174.600 0.203 0.000 1.234 328 S CA -0.536 57.774 58.200 0.183 0.000 1.028 328 S CB 1.502 64.768 63.200 0.109 0.000 0.988 328 S HN 0.513 nan 8.310 nan 0.000 0.522 329 S N 0.908 116.674 115.700 0.110 0.000 2.368 329 S HA -0.055 4.420 4.470 0.009 0.000 0.225 329 S C 0.657 175.320 174.600 0.105 0.000 1.030 329 S CA 0.900 59.153 58.200 0.089 0.000 0.999 329 S CB -0.486 62.742 63.200 0.046 0.000 0.844 329 S HN 0.760 nan 8.310 nan 0.000 0.459 330 E N 1.961 122.211 120.200 0.083 0.000 2.606 330 E HA -0.037 4.319 4.350 0.009 0.000 0.248 330 E C -0.256 176.377 176.600 0.054 0.000 1.005 330 E CA 0.233 56.680 56.400 0.078 0.000 0.946 330 E CB 0.020 29.747 29.700 0.044 0.000 0.928 330 E HN 0.237 nan 8.360 nan 0.000 0.494 331 I N 6.515 127.137 120.570 0.087 0.000 2.505 331 I HA 0.034 4.210 4.170 0.009 0.000 0.287 331 I C -1.920 174.246 176.117 0.083 0.000 1.104 331 I CA -2.022 59.279 61.300 0.002 0.000 1.387 331 I CB -0.182 37.727 38.000 -0.152 0.000 1.404 331 I HN 0.055 nan 8.210 nan 0.000 0.528 332 P HA -0.014 nan 4.420 nan 0.000 0.264 332 P C -0.292 177.143 177.300 0.224 0.000 1.193 332 P CA -0.059 62.979 63.100 -0.104 0.000 0.763 332 P CB 0.414 31.870 31.700 -0.407 0.000 0.810 333 D N 2.940 123.444 120.400 0.172 0.000 2.488 333 D HA 0.036 4.681 4.640 0.009 0.000 0.238 333 D C 0.254 176.720 176.300 0.276 0.000 1.138 333 D CA 0.878 54.974 54.000 0.159 0.000 0.873 333 D CB 0.310 40.982 40.800 -0.213 0.000 1.183 333 D HN 0.474 nan 8.370 nan 0.000 0.458 334 H N 0.713 119.875 119.070 0.152 0.000 2.883 334 H HA 0.179 4.741 4.556 0.009 0.000 0.277 334 H C 0.396 175.795 175.328 0.119 0.000 1.451 334 H CA -0.737 55.373 56.048 0.104 0.000 1.157 334 H CB 0.413 30.241 29.762 0.110 0.000 1.851 334 H HN 0.488 nan 8.280 nan 0.000 0.566 335 E N 0.026 120.222 120.200 -0.007 0.000 2.233 335 E HA -0.148 4.207 4.350 0.009 0.000 0.199 335 E C -0.027 176.215 176.600 -0.596 0.000 1.004 335 E CA 1.784 58.017 56.400 -0.278 0.000 0.819 335 E CB -0.057 29.483 29.700 -0.266 0.000 0.738 335 E HN 0.391 nan 8.360 nan 0.000 0.478 336 F N -1.257 118.451 119.950 -0.404 0.000 2.698 336 F HA 0.190 4.723 4.527 0.009 0.000 0.304 336 F C 0.994 176.714 175.800 -0.134 0.000 1.108 336 F CA -0.636 57.258 58.000 -0.177 0.000 1.263 336 F CB -0.100 38.953 39.000 0.090 0.000 1.013 336 F HN -0.022 nan 8.300 nan 0.000 0.532 337 F N 1.397 121.116 119.950 -0.386 0.000 2.063 337 F HA -0.420 4.113 4.527 0.009 0.000 0.297 337 F C 2.751 178.736 175.800 0.308 0.000 1.099 337 F CA 2.513 60.512 58.000 -0.002 0.000 1.220 337 F CB -0.657 38.299 39.000 -0.073 0.000 0.972 337 F HN 0.116 nan 8.300 nan 0.000 0.487 338 T N -0.171 114.615 114.554 0.387 0.000 2.649 338 T HA -0.346 4.009 4.350 0.009 0.000 0.268 338 T C 2.063 176.937 174.700 0.290 0.000 1.036 338 T CA 2.105 64.413 62.100 0.347 0.000 1.157 338 T CB -0.841 68.149 68.868 0.203 0.000 0.861 338 T HN 0.460 nan 8.240 nan 0.000 0.445 339 A N -0.309 122.629 122.820 0.197 0.000 2.032 339 A HA -0.036 4.290 4.320 0.009 0.000 0.221 339 A C 1.466 178.908 177.584 -0.237 0.000 1.165 339 A CA 1.430 53.453 52.037 -0.023 0.000 0.645 339 A CB -0.880 18.060 19.000 -0.101 0.000 0.807 339 A HN 0.762 nan 8.150 nan 0.000 0.453 340 Y N 0.613 120.873 120.300 -0.067 0.000 2.676 340 Y HA 0.374 4.930 4.550 0.009 0.000 0.331 340 Y C 1.581 177.111 175.900 -0.617 0.000 1.128 340 Y CA -0.794 57.168 58.100 -0.229 0.000 1.360 340 Y CB -0.884 37.467 38.460 -0.181 0.000 1.176 340 Y HN 0.229 nan 8.280 nan 0.000 0.518 341 G N 1.704 110.220 108.800 -0.474 0.000 2.636 341 G HA2 0.212 4.178 3.960 0.009 0.000 0.246 341 G HA3 0.212 4.178 3.960 0.009 0.000 0.246 341 G C -1.424 173.163 174.900 -0.522 0.000 1.216 341 G CA -0.826 43.795 45.100 -0.799 0.000 0.854 341 G HN 0.176 nan 8.290 nan 0.000 0.572 342 P HA 0.218 nan 4.420 nan 0.000 0.282 342 P C -0.083 176.975 177.300 -0.404 0.000 1.373 342 P CA 0.149 63.009 63.100 -0.401 0.000 1.001 342 P CB 1.123 32.756 31.700 -0.112 0.000 1.489 343 D N -0.749 119.365 120.400 -0.476 0.000 2.423 343 D HA 0.030 4.675 4.640 0.009 0.000 0.208 343 D C -0.037 176.232 176.300 -0.051 0.000 1.068 343 D CA 0.005 53.910 54.000 -0.158 0.000 0.860 343 D CB -0.077 40.667 40.800 -0.094 0.000 0.992 343 D HN 0.026 nan 8.370 nan 0.000 0.504 344 Y N 0.257 120.545 120.300 -0.020 0.000 3.037 344 Y HA -0.256 4.300 4.550 0.009 0.000 0.204 344 Y C 0.158 176.037 175.900 -0.035 0.000 1.275 344 Y CA -0.208 57.839 58.100 -0.089 0.000 1.066 344 Y CB -2.308 36.080 38.460 -0.121 0.000 1.305 344 Y HN -0.116 nan 8.280 nan 0.000 0.499 345 V N -3.275 116.657 119.914 0.029 0.000 3.074 345 V HA 0.614 4.740 4.120 0.009 0.000 0.314 345 V C 0.574 176.677 176.094 0.015 0.000 1.117 345 V CA -1.140 61.180 62.300 0.034 0.000 1.014 345 V CB 1.917 33.749 31.823 0.015 0.000 1.057 345 V HN 0.080 nan 8.190 nan 0.000 0.438 346 L N 0.650 121.884 121.223 0.018 0.000 2.095 346 L HA 0.294 4.639 4.340 0.009 0.000 0.204 346 L C 1.281 178.100 176.870 -0.084 0.000 1.080 346 L CA 1.449 56.278 54.840 -0.018 0.000 0.759 346 L CB -0.657 41.394 42.059 -0.013 0.000 0.914 346 L HN 0.925 nan 8.230 nan 0.000 0.439 347 E N 0.181 120.322 120.200 -0.098 0.000 2.436 347 E HA 0.161 4.516 4.350 0.009 0.000 0.262 347 E C -0.447 176.080 176.600 -0.122 0.000 1.063 347 E CA 0.740 57.055 56.400 -0.142 0.000 0.944 347 E CB 0.358 29.989 29.700 -0.116 0.000 0.950 347 E HN 0.216 nan 8.360 nan 0.000 0.444 348 I N 1.319 121.802 120.570 -0.144 0.000 2.509 348 I HA 0.243 4.418 4.170 0.009 0.000 0.293 348 I C -0.460 175.593 176.117 -0.107 0.000 1.020 348 I CA -0.728 60.500 61.300 -0.120 0.000 1.088 348 I CB 2.202 40.124 38.000 -0.131 0.000 1.267 348 I HN 0.312 nan 8.210 nan 0.000 0.430 349 T N 6.241 120.743 114.554 -0.086 0.000 2.771 349 T HA 0.354 4.710 4.350 0.009 0.000 0.281 349 T C -2.369 172.293 174.700 -0.063 0.000 0.982 349 T CA -1.165 60.891 62.100 -0.073 0.000 0.978 349 T CB 1.156 69.987 68.868 -0.061 0.000 0.930 349 T HN 0.383 nan 8.240 nan 0.000 0.447 350 P HA 0.081 nan 4.420 nan 0.000 0.264 350 P C 0.263 177.540 177.300 -0.038 0.000 1.193 350 P CA -0.209 62.863 63.100 -0.047 0.000 0.763 350 P CB 0.447 32.120 31.700 -0.045 0.000 0.810 351 S N 2.454 118.135 115.700 -0.032 0.000 2.612 351 S HA 0.017 4.492 4.470 0.009 0.000 0.253 351 S C 0.452 175.038 174.600 -0.023 0.000 1.346 351 S CA -0.644 57.540 58.200 -0.027 0.000 0.976 351 S CB 0.085 63.272 63.200 -0.021 0.000 0.949 351 S HN 0.692 nan 8.310 nan 0.000 0.584 352 C N 2.685 121.973 119.300 -0.021 0.000 2.364 352 C HA 0.538 5.004 4.460 0.009 0.000 0.405 352 C C 0.314 175.295 174.990 -0.016 0.000 1.122 352 C CA -0.757 58.250 59.018 -0.019 0.000 1.601 352 C CB -2.364 25.365 27.740 -0.019 0.000 1.601 352 C HN 0.861 nan 8.230 nan 0.000 0.509 353 R N 3.121 123.613 120.500 -0.014 0.000 2.803 353 R HA 0.830 5.176 4.340 0.009 0.000 0.276 353 R C -2.832 173.459 176.300 -0.015 0.000 0.978 353 R CA -1.341 54.752 56.100 -0.012 0.000 0.939 353 R CB 0.614 30.910 30.300 -0.006 0.000 1.179 353 R HN 0.285 nan 8.270 nan 0.000 0.472 354 P HA 0.075 nan 4.420 nan 0.000 0.277 354 P C -1.161 176.125 177.300 -0.024 0.000 1.240 354 P CA -0.282 62.806 63.100 -0.020 0.000 0.798 354 P CB 0.943 32.631 31.700 -0.019 0.000 0.979 355 D N 1.522 121.903 120.400 -0.032 0.000 2.468 355 D HA 0.071 4.717 4.640 0.009 0.000 0.218 355 D C 0.649 176.922 176.300 -0.046 0.000 1.155 355 D CA -0.380 53.595 54.000 -0.043 0.000 0.924 355 D CB 0.118 40.888 40.800 -0.050 0.000 1.029 355 D HN 0.125 nan 8.370 nan 0.000 0.515 356 R N 2.850 123.326 120.500 -0.041 0.000 2.386 356 R HA 0.068 4.413 4.340 0.009 0.000 0.216 356 R C -0.053 176.221 176.300 -0.043 0.000 1.119 356 R CA -0.003 56.076 56.100 -0.036 0.000 1.158 356 R CB -0.300 29.983 30.300 -0.028 0.000 1.057 356 R HN 0.344 nan 8.270 nan 0.000 0.489 357 N N 2.340 121.006 118.700 -0.056 0.000 2.918 357 N HA -0.021 4.725 4.740 0.009 0.000 0.247 357 N C -0.516 174.961 175.510 -0.056 0.000 1.117 357 N CA -0.061 52.951 53.050 -0.063 0.000 1.005 357 N CB 0.970 39.402 38.487 -0.092 0.000 1.297 357 N HN 0.156 nan 8.380 nan 0.000 0.513 358 E N 3.675 123.850 120.200 -0.040 0.000 2.498 358 E HA -0.005 4.351 4.350 0.009 0.000 0.252 358 E C -1.391 175.181 176.600 -0.047 0.000 1.025 358 E CA -1.073 55.303 56.400 -0.040 0.000 0.938 358 E CB 0.738 30.435 29.700 -0.005 0.000 0.947 358 E HN 0.319 nan 8.360 nan 0.000 0.478 359 P HA -0.207 nan 4.420 nan 0.000 0.222 359 P C 0.446 177.713 177.300 -0.055 0.000 1.142 359 P CA 1.225 64.264 63.100 -0.101 0.000 0.788 359 P CB 0.181 31.793 31.700 -0.148 0.000 0.767 360 H N 0.177 119.237 119.070 -0.017 0.000 2.268 360 H HA -0.016 4.546 4.556 0.009 0.000 0.304 360 H C 2.215 177.538 175.328 -0.010 0.000 1.064 360 H CA 1.380 57.422 56.048 -0.010 0.000 1.316 360 H CB -0.709 29.048 29.762 -0.007 0.000 1.386 360 H HN -0.021 nan 8.280 nan 0.000 0.496 361 R N 1.318 121.899 120.500 0.136 0.000 2.139 361 R HA -0.111 4.234 4.340 0.009 0.000 0.243 361 R C 2.044 178.362 176.300 0.031 0.000 1.145 361 R CA 0.950 57.087 56.100 0.062 0.000 0.976 361 R CB -0.816 29.506 30.300 0.036 0.000 0.866 361 R HN 0.238 nan 8.270 nan 0.000 0.449 362 I N 0.294 120.873 120.570 0.015 0.000 2.133 362 I HA -0.176 3.999 4.170 0.009 0.000 0.238 362 I C 2.185 178.302 176.117 0.000 0.000 1.074 362 I CA 1.320 62.611 61.300 -0.014 0.000 1.342 362 I CB -1.392 36.583 38.000 -0.041 0.000 1.053 362 I HN 0.259 nan 8.210 nan 0.000 0.404 363 Q N 1.142 120.953 119.800 0.019 0.000 2.135 363 Q HA -0.250 4.095 4.340 0.009 0.000 0.204 363 Q C 2.201 178.226 176.000 0.042 0.000 0.981 363 Q CA 1.745 57.565 55.803 0.028 0.000 0.856 363 Q CB -0.441 28.325 28.738 0.047 0.000 0.902 363 Q HN 0.466 nan 8.270 nan 0.000 0.425 364 Q N -0.661 119.171 119.800 0.054 0.000 2.096 364 Q HA -0.165 4.181 4.340 0.009 0.000 0.204 364 Q C 1.957 178.007 176.000 0.083 0.000 0.982 364 Q CA 1.705 57.547 55.803 0.064 0.000 0.850 364 Q CB -0.127 28.645 28.738 0.056 0.000 0.901 364 Q HN 0.525 nan 8.270 nan 0.000 0.422 365 I N 0.024 120.623 120.570 0.048 0.000 2.233 365 I HA -0.266 3.910 4.170 0.009 0.000 0.243 365 I C 1.812 177.968 176.117 0.066 0.000 1.093 365 I CA 0.633 61.955 61.300 0.036 0.000 1.380 365 I CB -0.143 37.843 38.000 -0.024 0.000 1.067 365 I HN 0.220 nan 8.210 nan 0.000 0.413 366 L N 0.980 122.220 121.223 0.029 0.000 2.349 366 L HA -0.187 4.158 4.340 0.009 0.000 0.220 366 L C 1.971 178.867 176.870 0.044 0.000 1.130 366 L CA 1.372 56.223 54.840 0.019 0.000 0.791 366 L CB -0.900 41.151 42.059 -0.012 0.000 0.918 366 L HN 0.303 nan 8.230 nan 0.000 0.444 367 N N -1.779 116.962 118.700 0.069 0.000 2.333 367 N HA -0.142 4.603 4.740 0.009 0.000 0.183 367 N C 1.838 177.399 175.510 0.084 0.000 1.030 367 N CA 0.802 53.887 53.050 0.058 0.000 0.867 367 N CB -0.522 37.995 38.487 0.051 0.000 1.027 367 N HN 0.300 nan 8.380 nan 0.000 0.435 368 Y N 2.215 122.515 120.300 0.000 0.000 2.102 368 Y HA -0.238 4.316 4.550 0.007 0.000 0.280 368 Y C 2.126 178.025 175.900 -0.002 0.000 1.178 368 Y CA 1.626 59.729 58.100 0.005 0.000 1.146 368 Y CB -0.215 38.251 38.460 0.009 0.000 0.968 368 Y HN -0.016 nan 8.280 nan 0.000 0.504 369 I N 0.638 121.374 120.570 0.277 0.000 2.094 369 I HA -0.349 3.826 4.170 0.009 0.000 0.234 369 I C 2.479 178.626 176.117 0.051 0.000 1.063 369 I CA 2.044 63.444 61.300 0.167 0.000 1.328 369 I CB -0.673 37.385 38.000 0.098 0.000 1.058 369 I HN 0.211 nan 8.210 nan 0.000 0.400 370 K N 1.671 122.089 120.400 0.030 0.000 2.173 370 K HA -0.158 4.168 4.320 0.009 0.000 0.207 370 K C 1.998 178.585 176.600 -0.021 0.000 1.046 370 K CA 1.813 58.102 56.287 0.002 0.000 0.929 370 K CB -0.997 31.506 32.500 0.004 0.000 0.720 370 K HN 0.377 nan 8.250 nan 0.000 0.453 371 G N 1.041 109.820 108.800 -0.035 0.000 2.418 371 G HA2 -0.254 3.712 3.960 0.009 0.000 0.217 371 G HA3 -0.254 3.712 3.960 0.009 0.000 0.217 371 G C 1.152 176.002 174.900 -0.084 0.000 1.158 371 G CA 1.032 46.094 45.100 -0.063 0.000 0.771 371 G HN 0.515 nan 8.290 nan 0.000 0.545 372 N N 0.003 118.601 118.700 -0.170 0.000 2.270 372 N HA 0.053 4.799 4.740 0.009 0.000 0.181 372 N C 1.959 177.297 175.510 -0.286 0.000 1.016 372 N CA 0.148 52.976 53.050 -0.370 0.000 0.870 372 N CB -0.091 38.329 38.487 -0.112 0.000 0.979 372 N HN 0.208 nan 8.380 nan 0.000 0.431 373 L N 0.785 121.940 121.223 -0.112 0.000 2.622 373 L HA -0.051 4.294 4.340 0.009 0.000 0.233 373 L C 2.183 179.015 176.870 -0.064 0.000 1.156 373 L CA 0.459 55.248 54.840 -0.086 0.000 0.866 373 L CB -0.012 42.024 42.059 -0.038 0.000 0.980 373 L HN 0.064 nan 8.230 nan 0.000 0.448 374 K N -0.154 120.225 120.400 -0.035 0.000 2.062 374 K HA -0.138 4.188 4.320 0.009 0.000 0.205 374 K C 1.970 178.532 176.600 -0.062 0.000 1.051 374 K CA 1.414 57.677 56.287 -0.039 0.000 0.941 374 K CB -0.063 32.406 32.500 -0.052 0.000 0.719 374 K HN 0.234 nan 8.250 nan 0.000 0.440 375 H N -0.680 118.207 119.070 -0.306 0.000 2.422 375 H HA -0.064 4.498 4.556 0.009 0.000 0.298 375 H C 1.798 177.036 175.328 -0.150 0.000 1.098 375 H CA 1.517 57.391 56.048 -0.289 0.000 1.315 375 H CB -0.349 29.045 29.762 -0.613 0.000 1.382 375 H HN -0.036 nan 8.280 nan 0.000 0.523 376 V N -0.055 119.839 119.914 -0.034 0.000 2.453 376 V HA -0.179 3.947 4.120 0.009 0.000 0.247 376 V C 2.404 178.506 176.094 0.013 0.000 1.048 376 V CA 1.152 63.440 62.300 -0.020 0.000 1.049 376 V CB -0.604 31.143 31.823 -0.127 0.000 0.672 376 V HN 0.265 nan 8.190 nan 0.000 0.457 377 V N 0.189 120.091 119.914 -0.020 0.000 2.453 377 V HA -0.304 3.821 4.120 0.009 0.000 0.252 377 V C 2.152 178.231 176.094 -0.024 0.000 1.068 377 V CA 2.069 64.353 62.300 -0.027 0.000 1.070 377 V CB -0.636 31.161 31.823 -0.043 0.000 0.664 377 V HN 0.446 nan 8.190 nan 0.000 0.461 378 I N -0.884 119.672 120.570 -0.023 0.000 2.036 378 I HA -0.154 4.021 4.170 0.009 0.000 0.231 378 I C 1.244 177.364 176.117 0.005 0.000 1.044 378 I CA 1.455 62.745 61.300 -0.018 0.000 1.315 378 I CB -0.045 37.945 38.000 -0.017 0.000 1.051 378 I HN 0.298 nan 8.210 nan 0.000 0.391 379 E N -0.737 119.487 120.200 0.040 0.000 2.299 379 E HA 0.646 5.001 4.350 0.009 0.000 0.265 379 E C -0.485 176.162 176.600 0.078 0.000 0.911 379 E CA -0.115 56.311 56.400 0.044 0.000 0.789 379 E CB 2.105 31.835 29.700 0.049 0.000 1.246 379 E HN 0.407 nan 8.360 nan 0.000 0.427 380 G N 0.000 108.820 108.800 0.033 0.000 5.446 380 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 380 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 380 G CA 0.000 45.109 45.100 0.015 0.000 0.502 380 G HN 0.000 nan 8.290 nan 0.000 0.925