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 3cif_1_C DATA FIRST_RESID 2 DATA SEQUENCE TATLGINGFG RIGRLVLRAC MERNDITVVA INDPFMDVEY MAYLLKYDSV DATA SEQUENCE HGNFNGTVEV SGKDLCINGK VVKVFQAKDP AEIPWGASGA QIVCESTGVF DATA SEQUENCE TTEEKASLHL KGGAKKVIIS APPKDNVPMY VMGVNNTEYD PSKFNVISNA DATA SEQUENCE SSTTNCLAPL AKIINDKFGI VEGLMTTVHS LTANQLTVDG PSKGGKDWRA DATA SEQUENCE GRCAGNNIIP ASTGAAKAVG KVIPALNGKL TGMAIRVPTP DVSVVDLTCK DATA SEQUENCE LAKPASIEEI YQAVKEASNG PMKGIMGYTS DDVVSTDFIG CKYSSILDKN DATA SEQUENCE ACIALNDSFV KLISWYDNES GYSNRLVDLA VYVASRGL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.695 174.700 -0.008 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 3 A N 2.888 125.699 122.820 -0.014 0.000 2.462 3 A HA 0.657 4.977 4.320 0.000 0.000 0.243 3 A C 0.814 178.391 177.584 -0.012 0.000 1.076 3 A CA -0.100 51.925 52.037 -0.019 0.000 0.773 3 A CB -0.027 18.955 19.000 -0.030 0.000 1.010 3 A HN 1.007 nan 8.150 nan 0.000 0.493 4 T N 0.200 114.746 114.554 -0.013 0.000 2.856 4 T HA 0.621 4.971 4.350 0.000 0.000 0.283 4 T C -0.688 173.998 174.700 -0.024 0.000 1.008 4 T CA -0.638 61.461 62.100 -0.002 0.000 0.997 4 T CB 1.168 70.046 68.868 0.018 0.000 0.992 4 T HN 0.646 nan 8.240 nan 0.000 0.454 5 L N 2.192 123.405 121.223 -0.017 0.000 2.365 5 L HA 0.830 5.170 4.340 0.000 0.000 0.273 5 L C 0.086 176.931 176.870 -0.041 0.000 1.000 5 L CA -0.169 54.637 54.840 -0.057 0.000 0.819 5 L CB 1.837 43.870 42.059 -0.042 0.000 1.284 5 L HN 1.069 nan 8.230 nan 0.000 0.418 6 G N 4.922 113.613 108.800 -0.180 0.000 2.416 6 G HA2 0.651 4.611 3.960 0.000 0.000 0.329 6 G HA3 0.651 4.611 3.960 0.000 0.000 0.329 6 G C -1.161 173.571 174.900 -0.280 0.000 1.173 6 G CA -0.448 44.537 45.100 -0.192 0.000 0.929 6 G HN 0.549 nan 8.290 nan 0.000 0.475 7 I N 1.716 122.324 120.570 0.063 0.000 2.362 7 I HA 0.208 4.378 4.170 0.000 0.000 0.289 7 I C -0.583 175.719 176.117 0.308 0.000 0.994 7 I CA -0.829 60.544 61.300 0.123 0.000 1.158 7 I CB 2.019 40.151 38.000 0.220 0.000 1.315 7 I HN 0.298 nan 8.210 nan 0.000 0.451 8 N N 4.797 123.634 118.700 0.229 0.000 2.444 8 N HA 0.584 5.324 4.740 0.000 0.000 0.262 8 N C -0.228 175.478 175.510 0.328 0.000 0.974 8 N CA 0.152 53.429 53.050 0.378 0.000 0.933 8 N CB 1.329 40.077 38.487 0.434 0.000 1.137 8 N HN 0.826 nan 8.380 nan 0.000 0.498 9 G N 3.068 112.072 108.800 0.340 0.000 2.929 9 G HA2 -0.217 3.743 3.960 0.000 0.000 0.335 9 G HA3 -0.217 3.743 3.960 0.000 0.000 0.335 9 G C -0.634 174.455 174.900 0.315 0.000 1.054 9 G CA -0.726 44.555 45.100 0.301 0.000 1.067 9 G HN 0.515 nan 8.290 nan 0.000 0.472 10 F N 3.704 123.729 119.950 0.124 0.000 2.752 10 F HA 0.526 5.053 4.527 0.000 0.000 0.332 10 F C 1.150 176.983 175.800 0.054 0.000 1.188 10 F CA -0.152 57.896 58.000 0.080 0.000 1.296 10 F CB -0.179 38.859 39.000 0.064 0.000 1.526 10 F HN 0.589 nan 8.300 nan 0.000 0.576 11 G N 1.150 109.948 108.800 -0.004 0.000 2.695 11 G HA2 0.161 4.121 3.960 0.000 0.000 0.213 11 G HA3 0.161 4.121 3.960 0.000 0.000 0.213 11 G C 1.027 175.853 174.900 -0.122 0.000 1.406 11 G CA -0.401 44.665 45.100 -0.056 0.000 1.049 11 G HN 0.119 nan 8.290 nan 0.000 0.573 12 R N -0.714 119.754 120.500 -0.054 0.000 2.096 12 R HA -0.064 4.276 4.340 0.000 0.000 0.240 12 R C 2.401 178.684 176.300 -0.029 0.000 1.139 12 R CA 0.924 57.003 56.100 -0.034 0.000 0.952 12 R CB -0.932 29.377 30.300 0.015 0.000 0.854 12 R HN 0.402 nan 8.270 nan 0.000 0.436 13 I N -0.259 120.318 120.570 0.011 0.000 2.233 13 I HA -0.067 4.103 4.170 0.000 0.000 0.243 13 I C 2.413 178.551 176.117 0.035 0.000 1.093 13 I CA 1.371 62.706 61.300 0.058 0.000 1.380 13 I CB -1.831 36.241 38.000 0.121 0.000 1.067 13 I HN 0.199 nan 8.210 nan 0.000 0.413 14 G N 1.244 110.058 108.800 0.025 0.000 2.476 14 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 14 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 14 G C 1.880 176.745 174.900 -0.058 0.000 1.164 14 G CA 0.526 45.661 45.100 0.058 0.000 0.768 14 G HN 0.330 nan 8.290 nan 0.000 0.560 15 R N -0.357 119.918 120.500 -0.375 0.000 2.115 15 R HA 0.160 4.500 4.340 0.000 0.000 0.226 15 R C 2.592 178.788 176.300 -0.175 0.000 1.100 15 R CA 0.606 56.369 56.100 -0.562 0.000 0.980 15 R CB -0.356 29.483 30.300 -0.769 0.000 0.875 15 R HN 0.337 nan 8.270 nan 0.000 0.445 16 L N 0.172 121.325 121.223 -0.116 0.000 2.240 16 L HA -0.074 4.266 4.340 0.000 0.000 0.211 16 L C 2.255 179.112 176.870 -0.021 0.000 1.106 16 L CA 0.411 55.204 54.840 -0.079 0.000 0.793 16 L CB -0.128 41.853 42.059 -0.129 0.000 0.927 16 L HN -0.023 nan 8.230 nan 0.000 0.446 17 V N 0.216 120.136 119.914 0.010 0.000 2.343 17 V HA -0.312 3.808 4.120 0.000 0.000 0.247 17 V C 2.345 178.475 176.094 0.060 0.000 1.051 17 V CA 1.864 64.183 62.300 0.032 0.000 1.036 17 V CB -0.252 31.599 31.823 0.047 0.000 0.654 17 V HN 0.375 nan 8.190 nan 0.000 0.451 18 L N -0.333 120.954 121.223 0.108 0.000 2.046 18 L HA -0.181 4.159 4.340 0.000 0.000 0.208 18 L C 2.812 179.777 176.870 0.160 0.000 1.077 18 L CA 1.720 56.654 54.840 0.157 0.000 0.747 18 L CB -0.321 41.901 42.059 0.273 0.000 0.896 18 L HN 0.197 nan 8.230 nan 0.000 0.432 19 R N -0.369 120.222 120.500 0.152 0.000 2.081 19 R HA -0.161 4.179 4.340 0.000 0.000 0.235 19 R C 2.275 178.626 176.300 0.084 0.000 1.131 19 R CA 1.349 57.561 56.100 0.186 0.000 0.960 19 R CB -0.572 29.806 30.300 0.130 0.000 0.856 19 R HN 0.529 nan 8.270 nan 0.000 0.436 20 A N 0.488 123.331 122.820 0.037 0.000 1.930 20 A HA -0.157 4.163 4.320 0.000 0.000 0.217 20 A C 2.423 180.016 177.584 0.015 0.000 1.175 20 A CA 1.273 53.314 52.037 0.006 0.000 0.627 20 A CB -0.671 18.320 19.000 -0.015 0.000 0.815 20 A HN 0.422 nan 8.150 nan 0.000 0.443 21 C N -0.873 118.449 119.300 0.037 0.000 2.432 21 C HA -0.102 4.358 4.460 0.000 0.000 0.277 21 C C 2.790 177.808 174.990 0.047 0.000 1.249 21 C CA 1.217 60.258 59.018 0.037 0.000 1.725 21 C CB -0.967 26.802 27.740 0.049 0.000 2.028 21 C HN 0.577 nan 8.230 nan 0.000 0.477 22 M N 0.648 120.299 119.600 0.084 0.000 2.346 22 M HA -0.119 4.361 4.480 0.000 0.000 0.263 22 M C 1.693 178.010 176.300 0.028 0.000 1.064 22 M CA 1.427 56.781 55.300 0.091 0.000 1.083 22 M CB -1.234 31.483 32.600 0.195 0.000 1.399 22 M HN 0.547 nan 8.290 nan 0.000 0.435 23 E N -0.302 119.902 120.200 0.007 0.000 2.478 23 E HA 0.038 4.388 4.350 0.000 0.000 0.194 23 E C 0.247 176.838 176.600 -0.015 0.000 1.045 23 E CA 0.174 56.562 56.400 -0.021 0.000 0.868 23 E CB 0.419 30.100 29.700 -0.031 0.000 0.885 23 E HN 0.443 nan 8.360 nan 0.000 0.505 24 R N -0.118 120.380 120.500 -0.004 0.000 2.778 24 R HA 0.299 4.639 4.340 0.000 0.000 0.277 24 R C 0.162 176.461 176.300 -0.001 0.000 0.977 24 R CA -0.500 55.596 56.100 -0.007 0.000 0.950 24 R CB 0.962 31.256 30.300 -0.009 0.000 1.165 24 R HN -0.134 nan 8.270 nan 0.000 0.474 25 N N 0.315 119.012 118.700 -0.004 0.000 2.282 25 N HA -0.070 4.670 4.740 0.000 0.000 0.185 25 N C 0.045 175.554 175.510 -0.001 0.000 1.099 25 N CA 0.440 53.490 53.050 -0.001 0.000 0.878 25 N CB 0.451 38.936 38.487 -0.003 0.000 0.993 25 N HN 0.567 nan 8.380 nan 0.000 0.481 26 D N -0.659 119.739 120.400 -0.004 0.000 2.340 26 D HA 0.138 4.778 4.640 0.000 0.000 0.217 26 D C 0.205 176.501 176.300 -0.007 0.000 1.081 26 D CA 0.005 54.002 54.000 -0.006 0.000 0.842 26 D CB 0.539 41.334 40.800 -0.008 0.000 0.934 26 D HN 0.245 nan 8.370 nan 0.000 0.511 27 I N -0.539 120.029 120.570 -0.003 0.000 2.775 27 I HA 0.348 4.518 4.170 0.000 0.000 0.295 27 I C -1.667 174.456 176.117 0.009 0.000 1.287 27 I CA -0.265 61.034 61.300 -0.002 0.000 1.029 27 I CB 2.328 40.323 38.000 -0.009 0.000 1.282 27 I HN -0.250 nan 8.210 nan 0.000 0.426 28 T N 5.580 120.142 114.554 0.012 0.000 2.881 28 T HA 0.423 4.773 4.350 0.000 0.000 0.290 28 T C -0.867 173.851 174.700 0.030 0.000 1.000 28 T CA -0.428 61.687 62.100 0.025 0.000 0.978 28 T CB 1.930 70.813 68.868 0.025 0.000 0.997 28 T HN 0.234 nan 8.240 nan 0.000 0.443 29 V N 3.890 123.830 119.914 0.043 0.000 2.488 29 V HA 0.182 4.302 4.120 0.000 0.000 0.277 29 V C 0.821 176.948 176.094 0.054 0.000 1.046 29 V CA -0.025 62.306 62.300 0.052 0.000 0.986 29 V CB 1.166 33.029 31.823 0.067 0.000 0.989 29 V HN 0.888 nan 8.190 nan 0.000 0.475 30 V N 3.157 123.116 119.914 0.075 0.000 3.612 30 V HA 0.550 4.670 4.120 0.000 0.000 0.268 30 V C 0.578 176.745 176.094 0.122 0.000 1.365 30 V CA 0.693 63.044 62.300 0.085 0.000 1.044 30 V CB 0.357 32.235 31.823 0.091 0.000 0.820 30 V HN 0.872 nan 8.190 nan 0.000 0.444 31 A N 0.422 123.356 122.820 0.189 0.000 2.520 31 A HA 0.865 5.185 4.320 0.000 0.000 0.298 31 A C -1.406 176.359 177.584 0.301 0.000 1.051 31 A CA -0.343 51.864 52.037 0.283 0.000 0.690 31 A CB 1.776 21.095 19.000 0.532 0.000 1.281 31 A HN 0.161 nan 8.150 nan 0.000 0.402 32 I N 1.467 122.136 120.570 0.166 0.000 2.533 32 I HA 0.383 4.553 4.170 0.000 0.000 0.290 32 I C -0.607 175.596 176.117 0.144 0.000 1.056 32 I CA -0.580 60.774 61.300 0.089 0.000 1.057 32 I CB 2.498 40.303 38.000 -0.326 0.000 1.240 32 I HN 0.712 nan 8.210 nan 0.000 0.423 33 N N 4.089 122.945 118.700 0.260 0.000 2.354 33 N HA 0.462 5.202 4.740 0.000 0.000 0.287 33 N C -1.801 173.831 175.510 0.205 0.000 1.016 33 N CA -0.332 52.841 53.050 0.205 0.000 0.871 33 N CB 1.560 40.150 38.487 0.173 0.000 1.299 33 N HN 0.510 nan 8.380 nan 0.000 0.482 34 D N 3.578 124.058 120.400 0.134 0.000 2.548 34 D HA 0.193 4.833 4.640 0.000 0.000 0.214 34 D C -2.358 173.964 176.300 0.036 0.000 1.345 34 D CA -1.158 52.928 54.000 0.144 0.000 0.945 34 D CB 2.245 43.177 40.800 0.220 0.000 1.499 34 D HN 0.348 nan 8.370 nan 0.000 0.579 35 P HA 0.059 nan 4.420 nan 0.000 0.237 35 P C 0.885 177.976 177.300 -0.349 0.000 1.178 35 P CA 0.233 63.153 63.100 -0.301 0.000 0.766 35 P CB 0.004 31.395 31.700 -0.514 0.000 0.876 36 F N 0.489 120.504 119.950 0.108 0.000 2.660 36 F HA 0.337 4.864 4.527 0.000 0.000 0.302 36 F C 1.266 177.147 175.800 0.134 0.000 1.103 36 F CA -0.019 58.046 58.000 0.109 0.000 1.340 36 F CB -0.321 38.734 39.000 0.091 0.000 1.048 36 F HN -0.108 nan 8.300 nan 0.000 0.551 37 M N -0.634 119.107 119.600 0.235 0.000 2.284 37 M HA 0.431 4.911 4.480 0.000 0.000 0.281 37 M C -1.545 174.870 176.300 0.191 0.000 1.083 37 M CA -1.066 54.388 55.300 0.255 0.000 0.965 37 M CB 1.993 34.649 32.600 0.094 0.000 1.717 37 M HN -0.064 nan 8.290 nan 0.000 0.479 38 D N 2.448 122.980 120.400 0.220 0.000 2.414 38 D HA 0.299 4.939 4.640 0.000 0.000 0.251 38 D C 0.995 177.365 176.300 0.116 0.000 1.252 38 D CA -0.646 53.428 54.000 0.123 0.000 0.999 38 D CB 0.612 41.467 40.800 0.091 0.000 1.093 38 D HN 0.392 nan 8.370 nan 0.000 0.515 39 V N 0.118 120.058 119.914 0.045 0.000 2.332 39 V HA -0.251 3.869 4.120 0.000 0.000 0.248 39 V C 2.194 178.332 176.094 0.073 0.000 1.055 39 V CA 2.178 64.487 62.300 0.015 0.000 1.038 39 V CB -1.110 30.693 31.823 -0.034 0.000 0.651 39 V HN 0.493 nan 8.190 nan 0.000 0.450 40 E N -0.627 119.629 120.200 0.094 0.000 2.077 40 E HA -0.203 4.147 4.350 0.000 0.000 0.193 40 E C 2.130 178.877 176.600 0.244 0.000 0.989 40 E CA 1.375 57.848 56.400 0.122 0.000 0.800 40 E CB -0.398 29.342 29.700 0.067 0.000 0.746 40 E HN 0.650 nan 8.360 nan 0.000 0.452 41 Y N 0.339 120.704 120.300 0.109 0.000 2.263 41 Y HA -0.004 4.546 4.550 -0.000 0.000 0.292 41 Y C 1.905 177.956 175.900 0.253 0.000 1.130 41 Y CA 0.986 59.193 58.100 0.178 0.000 1.179 41 Y CB -0.264 38.280 38.460 0.140 0.000 0.998 41 Y HN 0.053 nan 8.280 nan 0.000 0.532 42 M N -0.944 118.833 119.600 0.296 0.000 2.117 42 M HA -0.204 4.276 4.480 0.000 0.000 0.262 42 M C 2.449 178.901 176.300 0.253 0.000 1.065 42 M CA 1.722 57.168 55.300 0.244 0.000 1.114 42 M CB -0.523 32.098 32.600 0.035 0.000 1.361 42 M HN 0.239 nan 8.290 nan 0.000 0.408 43 A N -0.252 122.677 122.820 0.182 0.000 1.883 43 A HA -0.243 4.077 4.320 0.000 0.000 0.217 43 A C 2.014 179.710 177.584 0.187 0.000 1.186 43 A CA 1.724 53.839 52.037 0.129 0.000 0.624 43 A CB -1.194 17.870 19.000 0.106 0.000 0.822 43 A HN 0.599 nan 8.150 nan 0.000 0.444 44 Y N 0.434 120.852 120.300 0.196 0.000 2.097 44 Y HA -0.162 4.388 4.550 0.000 0.000 0.282 44 Y C 1.925 177.987 175.900 0.270 0.000 1.152 44 Y CA 2.014 60.283 58.100 0.282 0.000 1.136 44 Y CB -0.373 38.300 38.460 0.354 0.000 0.975 44 Y HN 0.195 nan 8.280 nan 0.000 0.498 45 L N -0.541 120.767 121.223 0.141 0.000 2.201 45 L HA -0.154 4.186 4.340 0.000 0.000 0.212 45 L C 2.269 179.083 176.870 -0.092 0.000 1.105 45 L CA 0.691 55.502 54.840 -0.049 0.000 0.775 45 L CB -0.469 41.584 42.059 -0.009 0.000 0.913 45 L HN 0.345 nan 8.230 nan 0.000 0.440 46 L N -0.231 120.981 121.223 -0.019 0.000 2.095 46 L HA -0.127 4.213 4.340 0.000 0.000 0.204 46 L C 2.428 179.200 176.870 -0.165 0.000 1.080 46 L CA 1.696 56.474 54.840 -0.102 0.000 0.759 46 L CB -0.413 41.614 42.059 -0.052 0.000 0.914 46 L HN 0.041 nan 8.230 nan 0.000 0.439 47 K N -1.246 119.032 120.400 -0.203 0.000 2.063 47 K HA -0.137 4.183 4.320 0.000 0.000 0.208 47 K C -0.291 176.037 176.600 -0.454 0.000 1.048 47 K CA 1.317 57.396 56.287 -0.345 0.000 0.928 47 K CB -0.203 31.981 32.500 -0.527 0.000 0.713 47 K HN 0.183 nan 8.250 nan 0.000 0.442 48 Y N 0.042 120.251 120.300 -0.153 0.000 2.364 48 Y HA 0.304 4.854 4.550 0.000 0.000 0.340 48 Y C -0.473 175.346 175.900 -0.135 0.000 0.975 48 Y CA -1.260 56.743 58.100 -0.160 0.000 1.089 48 Y CB 1.635 39.917 38.460 -0.298 0.000 1.192 48 Y HN -0.097 nan 8.280 nan 0.000 0.454 49 D N 0.753 121.215 120.400 0.102 0.000 2.936 49 D HA 0.195 4.835 4.640 0.000 0.000 0.238 49 D C -0.191 176.141 176.300 0.052 0.000 1.248 49 D CA -0.173 53.867 54.000 0.067 0.000 0.903 49 D CB 2.143 43.005 40.800 0.103 0.000 1.544 49 D HN 0.544 nan 8.370 nan 0.000 0.543 50 S N 1.425 117.139 115.700 0.022 0.000 2.515 50 S HA -0.030 4.440 4.470 0.000 0.000 0.231 50 S C 1.590 176.159 174.600 -0.052 0.000 0.987 50 S CA 0.359 58.558 58.200 -0.002 0.000 0.936 50 S CB 0.551 63.751 63.200 -0.000 0.000 0.766 50 S HN 0.439 nan 8.310 nan 0.000 0.528 51 V N -0.265 119.584 119.914 -0.109 0.000 3.090 51 V HA 0.124 4.244 4.120 0.000 0.000 0.237 51 V C 1.078 176.943 176.094 -0.381 0.000 1.209 51 V CA 0.423 62.542 62.300 -0.301 0.000 1.209 51 V CB -0.178 31.352 31.823 -0.488 0.000 0.971 51 V HN 0.447 nan 8.190 nan 0.000 0.477 52 H N 0.630 119.707 119.070 0.011 0.000 2.542 52 H HA 0.487 5.043 4.556 0.000 0.000 0.283 52 H C 1.189 176.524 175.328 0.013 0.000 1.059 52 H CA 0.865 56.919 56.048 0.011 0.000 1.162 52 H CB 0.443 30.213 29.762 0.015 0.000 1.539 52 H HN 0.479 nan 8.280 nan 0.000 0.543 53 G N 1.563 110.411 108.800 0.080 0.000 2.782 53 G HA2 -0.257 3.703 3.960 0.000 0.000 0.228 53 G HA3 -0.257 3.703 3.960 0.000 0.000 0.228 53 G C -0.406 174.540 174.900 0.077 0.000 1.372 53 G CA -0.576 44.563 45.100 0.066 0.000 0.862 53 G HN 0.491 nan 8.290 nan 0.000 0.547 54 N N -0.556 118.178 118.700 0.057 0.000 2.407 54 N HA 0.281 5.021 4.740 0.000 0.000 0.250 54 N C 0.351 175.884 175.510 0.039 0.000 1.236 54 N CA -0.006 53.056 53.050 0.021 0.000 0.879 54 N CB 0.411 38.898 38.487 -0.001 0.000 1.088 54 N HN 0.551 nan 8.380 nan 0.000 0.450 55 F N 2.213 122.096 119.950 -0.111 0.000 2.608 55 F HA -0.041 4.486 4.527 0.000 0.000 0.380 55 F C 0.763 176.530 175.800 -0.056 0.000 1.083 55 F CA -0.270 57.685 58.000 -0.075 0.000 1.266 55 F CB 0.172 39.119 39.000 -0.088 0.000 1.076 55 F HN 0.411 nan 8.300 nan 0.000 0.574 56 N N 4.338 122.577 118.700 -0.767 0.000 2.605 56 N HA 0.465 5.205 4.740 0.000 0.000 0.258 56 N C -0.072 174.987 175.510 -0.752 0.000 1.156 56 N CA 0.882 53.583 53.050 -0.581 0.000 1.008 56 N CB -0.157 38.093 38.487 -0.396 0.000 1.354 56 N HN 0.983 nan 8.380 nan 0.000 0.509 57 G N 0.405 108.971 108.800 -0.390 0.000 2.320 57 G HA2 0.063 4.023 3.960 0.000 0.000 0.274 57 G HA3 0.063 4.023 3.960 0.000 0.000 0.274 57 G C -1.211 173.796 174.900 0.178 0.000 1.324 57 G CA -0.288 44.740 45.100 -0.120 0.000 0.957 57 G HN 0.522 nan 8.290 nan 0.000 0.481 58 T N -2.116 112.592 114.554 0.258 0.000 2.855 58 T HA 0.731 5.081 4.350 0.000 0.000 0.281 58 T C -0.703 174.103 174.700 0.177 0.000 1.007 58 T CA -0.699 61.514 62.100 0.189 0.000 1.009 58 T CB 1.989 70.917 68.868 0.099 0.000 0.983 58 T HN 1.339 nan 8.240 nan 0.000 0.455 59 V N 2.969 122.928 119.914 0.075 0.000 2.525 59 V HA 0.597 4.717 4.120 0.000 0.000 0.299 59 V C -0.859 175.235 176.094 0.001 0.000 1.034 59 V CA -0.708 61.578 62.300 -0.023 0.000 0.863 59 V CB 1.523 33.267 31.823 -0.131 0.000 0.999 59 V HN 0.933 nan 8.190 nan 0.000 0.423 60 E N 2.824 123.022 120.200 -0.003 0.000 2.367 60 E HA 0.555 4.905 4.350 0.000 0.000 0.273 60 E C -1.198 175.399 176.600 -0.005 0.000 0.903 60 E CA -0.730 55.675 56.400 0.008 0.000 0.764 60 E CB 2.912 32.620 29.700 0.013 0.000 1.252 60 E HN 0.330 nan 8.360 nan 0.000 0.446 61 V N 1.430 121.346 119.914 0.003 0.000 2.432 61 V HA 0.281 4.401 4.120 0.000 0.000 0.275 61 V C 0.318 176.404 176.094 -0.013 0.000 1.043 61 V CA -0.283 62.012 62.300 -0.008 0.000 0.925 61 V CB 1.323 33.149 31.823 0.005 0.000 0.985 61 V HN 0.554 nan 8.190 nan 0.000 0.466 62 S N 4.165 119.848 115.700 -0.028 0.000 2.622 62 S HA 0.622 5.092 4.470 0.000 0.000 0.283 62 S C 0.640 175.217 174.600 -0.038 0.000 1.197 62 S CA 0.416 58.599 58.200 -0.027 0.000 1.146 62 S CB 0.076 63.260 63.200 -0.026 0.000 1.007 62 S HN 1.581 nan 8.310 nan 0.000 0.478 63 G N 4.837 113.619 108.800 -0.031 0.000 2.574 63 G HA2 -0.327 3.633 3.960 0.000 0.000 0.301 63 G HA3 -0.327 3.633 3.960 0.000 0.000 0.301 63 G C 0.649 175.520 174.900 -0.049 0.000 1.166 63 G CA 0.671 45.749 45.100 -0.036 0.000 0.971 63 G HN 0.666 nan 8.290 nan 0.000 0.542 64 K N 1.331 121.690 120.400 -0.070 0.000 2.404 64 K HA 0.179 4.499 4.320 0.000 0.000 0.194 64 K C -0.201 176.316 176.600 -0.139 0.000 1.023 64 K CA 0.564 56.794 56.287 -0.095 0.000 1.094 64 K CB -0.007 32.430 32.500 -0.105 0.000 0.841 64 K HN 0.496 nan 8.250 nan 0.000 0.523 65 D N -0.169 120.156 120.400 -0.125 0.000 2.497 65 D HA 0.286 4.926 4.640 0.000 0.000 0.243 65 D C -0.488 175.747 176.300 -0.108 0.000 1.039 65 D CA -0.584 53.325 54.000 -0.151 0.000 1.052 65 D CB 1.571 42.278 40.800 -0.155 0.000 1.344 65 D HN -0.055 nan 8.370 nan 0.000 0.553 66 L N 0.358 121.510 121.223 -0.118 0.000 2.334 66 L HA 0.417 4.757 4.340 0.000 0.000 0.275 66 L C -0.198 176.631 176.870 -0.067 0.000 1.036 66 L CA -0.751 54.033 54.840 -0.092 0.000 0.807 66 L CB 1.880 43.865 42.059 -0.125 0.000 1.231 66 L HN 0.301 nan 8.230 nan 0.000 0.438 67 C N 4.992 124.265 119.300 -0.044 0.000 2.294 67 C HA 0.580 5.040 4.460 0.000 0.000 0.319 67 C C -0.105 174.878 174.990 -0.011 0.000 1.164 67 C CA -0.551 58.454 59.018 -0.022 0.000 1.497 67 C CB -1.080 26.654 27.740 -0.009 0.000 2.061 67 C HN 0.583 nan 8.230 nan 0.000 0.438 68 I N 6.521 127.088 120.570 -0.005 0.000 2.355 68 I HA 0.352 4.522 4.170 0.000 0.000 0.288 68 I C 0.097 176.269 176.117 0.092 0.000 0.999 68 I CA -0.137 61.178 61.300 0.025 0.000 1.163 68 I CB 0.901 38.886 38.000 -0.025 0.000 1.316 68 I HN 0.605 nan 8.210 nan 0.000 0.454 69 N N 5.224 124.008 118.700 0.140 0.000 2.714 69 N HA -0.204 4.536 4.740 0.000 0.000 0.252 69 N C 0.971 176.520 175.510 0.064 0.000 1.014 69 N CA 1.348 54.466 53.050 0.114 0.000 0.735 69 N CB -1.022 37.542 38.487 0.128 0.000 0.924 69 N HN 1.166 nan 8.380 nan 0.000 0.540 70 G N -1.569 107.260 108.800 0.048 0.000 2.168 70 G HA2 -0.372 3.588 3.960 0.000 0.000 0.263 70 G HA3 -0.372 3.588 3.960 0.000 0.000 0.263 70 G C 0.004 174.918 174.900 0.023 0.000 0.977 70 G CA 0.980 46.098 45.100 0.030 0.000 0.659 70 G HN 0.561 nan 8.290 nan 0.000 0.533 71 K N 0.053 120.469 120.400 0.026 0.000 2.221 71 K HA 0.590 4.910 4.320 0.000 0.000 0.258 71 K C 0.187 176.791 176.600 0.005 0.000 0.944 71 K CA -0.937 55.361 56.287 0.019 0.000 0.823 71 K CB 2.737 35.255 32.500 0.029 0.000 1.113 71 K HN 0.008 nan 8.250 nan 0.000 0.431 72 V N 3.466 123.379 119.914 -0.002 0.000 2.508 72 V HA 0.088 4.208 4.120 0.000 0.000 0.281 72 V C -0.147 175.935 176.094 -0.021 0.000 1.041 72 V CA -0.393 61.897 62.300 -0.018 0.000 1.016 72 V CB 0.987 32.799 31.823 -0.018 0.000 0.984 72 V HN 0.426 nan 8.190 nan 0.000 0.478 73 V N 6.256 126.142 119.914 -0.047 0.000 2.407 73 V HA 0.392 4.512 4.120 0.000 0.000 0.291 73 V C 0.137 176.163 176.094 -0.113 0.000 1.018 73 V CA -1.191 61.075 62.300 -0.056 0.000 0.842 73 V CB 1.747 33.529 31.823 -0.068 0.000 0.996 73 V HN 0.732 nan 8.190 nan 0.000 0.426 74 K N 3.396 123.732 120.400 -0.107 0.000 2.350 74 K HA 0.442 4.762 4.320 0.000 0.000 0.279 74 K C -0.491 175.850 176.600 -0.432 0.000 1.027 74 K CA -0.126 55.999 56.287 -0.270 0.000 0.969 74 K CB 1.685 34.079 32.500 -0.178 0.000 0.954 74 K HN 0.406 nan 8.250 nan 0.000 0.474 75 V N 4.777 124.289 119.914 -0.670 0.000 2.495 75 V HA 0.476 4.596 4.120 0.000 0.000 0.298 75 V C -0.726 174.862 176.094 -0.843 0.000 1.031 75 V CA -0.726 61.238 62.300 -0.560 0.000 0.871 75 V CB 0.774 32.401 31.823 -0.326 0.000 0.988 75 V HN 0.508 nan 8.190 nan 0.000 0.432 76 F N 2.344 122.217 119.950 -0.129 0.000 2.593 76 F HA 0.637 5.164 4.527 -0.000 0.000 0.320 76 F C 0.201 175.938 175.800 -0.106 0.000 1.060 76 F CA -0.843 57.073 58.000 -0.140 0.000 0.940 76 F CB 2.232 41.096 39.000 -0.227 0.000 1.268 76 F HN 0.260 nan 8.300 nan 0.000 0.475 77 Q N 1.411 121.269 119.800 0.096 0.000 2.470 77 Q HA 0.561 4.901 4.340 0.000 0.000 0.389 77 Q C -0.888 175.096 176.000 -0.027 0.000 0.888 77 Q CA -0.242 55.566 55.803 0.010 0.000 1.106 77 Q CB 1.539 30.269 28.738 -0.014 0.000 1.368 77 Q HN 0.610 nan 8.270 nan 0.000 0.403 78 A N 0.423 123.230 122.820 -0.021 0.000 2.292 78 A HA 0.406 4.726 4.320 0.000 0.000 0.319 78 A C 0.507 178.068 177.584 -0.038 0.000 1.206 78 A CA -0.479 51.525 52.037 -0.054 0.000 0.835 78 A CB 0.759 19.697 19.000 -0.103 0.000 1.164 78 A HN 0.377 nan 8.150 nan 0.000 0.505 79 K N 0.760 121.133 120.400 -0.044 0.000 2.228 79 K HA -0.040 4.280 4.320 0.000 0.000 0.202 79 K C -0.208 176.450 176.600 0.098 0.000 1.051 79 K CA 0.647 56.947 56.287 0.023 0.000 0.960 79 K CB 0.190 32.692 32.500 0.004 0.000 0.743 79 K HN 0.737 nan 8.250 nan 0.000 0.458 80 D N 0.769 121.166 120.400 -0.004 0.000 2.317 80 D HA 0.102 4.742 4.640 0.000 0.000 0.234 80 D C -2.040 174.153 176.300 -0.179 0.000 1.112 80 D CA -2.582 51.371 54.000 -0.078 0.000 0.840 80 D CB 1.710 42.469 40.800 -0.069 0.000 1.078 80 D HN -0.204 nan 8.370 nan 0.000 0.486 81 P HA -0.113 nan 4.420 nan 0.000 0.217 81 P C 0.902 178.042 177.300 -0.266 0.000 1.148 81 P CA 1.110 63.959 63.100 -0.419 0.000 0.828 81 P CB 0.215 31.322 31.700 -0.988 0.000 0.783 82 A N -0.123 122.552 122.820 -0.241 0.000 2.067 82 A HA -0.156 4.164 4.320 0.000 0.000 0.219 82 A C 1.924 179.416 177.584 -0.153 0.000 1.158 82 A CA 1.295 53.239 52.037 -0.155 0.000 0.661 82 A CB -0.763 18.162 19.000 -0.125 0.000 0.801 82 A HN 0.083 nan 8.150 nan 0.000 0.452 83 E N -0.396 119.695 120.200 -0.182 0.000 2.489 83 E HA 0.131 4.481 4.350 0.000 0.000 0.193 83 E C -0.174 176.222 176.600 -0.340 0.000 1.057 83 E CA 0.083 56.361 56.400 -0.203 0.000 0.866 83 E CB -0.015 29.593 29.700 -0.153 0.000 0.916 83 E HN 0.678 nan 8.360 nan 0.000 0.500 84 I N 3.391 123.689 120.570 -0.454 0.000 2.325 84 I HA 0.112 4.282 4.170 0.000 0.000 0.291 84 I C -2.019 173.549 176.117 -0.915 0.000 1.019 84 I CA -2.007 58.760 61.300 -0.889 0.000 1.302 84 I CB 1.016 38.310 38.000 -1.177 0.000 1.401 84 I HN -0.285 nan 8.210 nan 0.000 0.485 85 P HA 0.069 nan 4.420 nan 0.000 0.231 85 P C 0.230 177.285 177.300 -0.409 0.000 1.811 85 P CA -0.193 62.580 63.100 -0.546 0.000 1.051 85 P CB -0.184 31.261 31.700 -0.424 0.000 1.951 86 W N 1.934 123.139 121.300 -0.159 0.000 2.355 86 W HA -0.101 4.559 4.660 0.000 0.000 0.309 86 W C 2.540 179.045 176.519 -0.024 0.000 1.206 86 W CA 1.183 58.489 57.345 -0.065 0.000 1.284 86 W CB -1.224 28.215 29.460 -0.035 0.000 1.145 86 W HN 0.217 nan 8.180 nan 0.000 0.502 87 G N 0.321 109.239 108.800 0.196 0.000 2.418 87 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 87 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 87 G C 1.612 176.562 174.900 0.083 0.000 1.158 87 G CA 1.347 46.517 45.100 0.118 0.000 0.771 87 G HN 0.315 nan 8.290 nan 0.000 0.545 88 A N 0.310 123.161 122.820 0.051 0.000 2.121 88 A HA 0.172 4.492 4.320 0.000 0.000 0.218 88 A C 2.439 180.073 177.584 0.083 0.000 1.154 88 A CA 1.885 53.949 52.037 0.046 0.000 0.679 88 A CB -0.164 18.846 19.000 0.016 0.000 0.795 88 A HN 0.281 nan 8.150 nan 0.000 0.458 89 S N -1.670 114.103 115.700 0.123 0.000 2.548 89 S HA 0.360 4.830 4.470 0.000 0.000 0.215 89 S C 1.367 176.055 174.600 0.147 0.000 0.976 89 S CA 0.640 58.944 58.200 0.172 0.000 0.908 89 S CB 0.178 63.547 63.200 0.282 0.000 0.781 89 S HN 1.553 nan 8.310 nan 0.000 0.519 90 G N 1.521 110.396 108.800 0.125 0.000 2.143 90 G HA2 -0.191 3.769 3.960 0.000 0.000 0.248 90 G HA3 -0.191 3.769 3.960 0.000 0.000 0.248 90 G C 0.063 175.024 174.900 0.101 0.000 0.991 90 G CA -0.031 45.126 45.100 0.095 0.000 0.689 90 G HN 0.827 nan 8.290 nan 0.000 0.522 91 A N -0.427 122.484 122.820 0.153 0.000 2.302 91 A HA 0.725 5.045 4.320 0.000 0.000 0.295 91 A C 1.046 178.656 177.584 0.043 0.000 1.235 91 A CA 0.584 52.690 52.037 0.115 0.000 0.876 91 A CB 0.517 19.647 19.000 0.217 0.000 1.133 91 A HN 0.482 nan 8.150 nan 0.000 0.533 92 Q N 1.785 121.579 119.800 -0.009 0.000 2.123 92 Q HA 0.188 4.528 4.340 0.000 0.000 0.196 92 Q C -0.301 175.647 176.000 -0.088 0.000 0.958 92 Q CA 0.994 56.780 55.803 -0.029 0.000 0.841 92 Q CB 0.154 28.880 28.738 -0.021 0.000 0.915 92 Q HN 0.821 nan 8.270 nan 0.000 0.455 93 I N 0.538 121.028 120.570 -0.133 0.000 2.474 93 I HA 0.265 4.435 4.170 0.000 0.000 0.294 93 I C -0.992 174.929 176.117 -0.327 0.000 1.005 93 I CA -0.943 60.245 61.300 -0.186 0.000 1.113 93 I CB 2.301 40.222 38.000 -0.132 0.000 1.289 93 I HN -0.210 nan 8.210 nan 0.000 0.436 94 V N 5.016 124.670 119.914 -0.432 0.000 2.370 94 V HA 0.175 4.295 4.120 0.000 0.000 0.283 94 V C -0.187 175.665 176.094 -0.403 0.000 1.023 94 V CA -0.670 61.233 62.300 -0.662 0.000 0.857 94 V CB 1.596 32.745 31.823 -1.123 0.000 0.985 94 V HN 0.899 nan 8.190 nan 0.000 0.443 95 C N 5.635 124.751 119.300 -0.307 0.000 2.416 95 C HA 0.413 4.873 4.460 0.000 0.000 0.355 95 C C 0.545 175.473 174.990 -0.103 0.000 1.211 95 C CA -0.526 58.409 59.018 -0.140 0.000 1.699 95 C CB -0.583 27.125 27.740 -0.054 0.000 2.310 95 C HN 0.921 nan 8.230 nan 0.000 0.539 96 E N 3.562 123.737 120.200 -0.042 0.000 1.936 96 E HA 0.239 4.589 4.350 0.000 0.000 0.267 96 E C 0.503 177.195 176.600 0.154 0.000 1.076 96 E CA 0.033 56.482 56.400 0.083 0.000 0.870 96 E CB 0.169 29.960 29.700 0.152 0.000 1.093 96 E HN 0.771 nan 8.360 nan 0.000 0.411 97 S N 1.272 117.076 115.700 0.172 0.000 2.711 97 S HA 0.044 4.514 4.470 0.000 0.000 0.247 97 S C 1.071 175.770 174.600 0.165 0.000 1.079 97 S CA 0.028 58.323 58.200 0.159 0.000 1.050 97 S CB -0.067 63.220 63.200 0.144 0.000 0.885 97 S HN 0.412 nan 8.310 nan 0.000 0.498 98 T N -2.208 112.466 114.554 0.201 0.000 3.014 98 T HA 0.378 4.728 4.350 0.000 0.000 0.263 98 T C 1.849 176.582 174.700 0.055 0.000 1.078 98 T CA 1.077 63.275 62.100 0.163 0.000 1.135 98 T CB -0.645 68.350 68.868 0.212 0.000 0.895 98 T HN 1.358 nan 8.240 nan 0.000 0.480 99 G N 0.578 109.403 108.800 0.041 0.000 2.179 99 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 99 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 99 G C 0.845 175.694 174.900 -0.083 0.000 0.977 99 G CA 0.609 45.703 45.100 -0.010 0.000 0.641 99 G HN 1.559 nan 8.290 nan 0.000 0.533 100 V N -3.757 116.028 119.914 -0.215 0.000 3.432 100 V HA 0.697 4.817 4.120 0.000 0.000 0.298 100 V C 0.580 176.335 176.094 -0.565 0.000 1.464 100 V CA 0.197 62.239 62.300 -0.428 0.000 1.046 100 V CB -0.248 31.230 31.823 -0.575 0.000 0.887 100 V HN 0.359 nan 8.190 nan 0.000 0.441 101 F N 2.099 122.105 119.950 0.093 0.000 2.530 101 F HA 0.464 4.992 4.527 0.000 0.000 0.318 101 F C 1.249 177.099 175.800 0.083 0.000 1.356 101 F CA -0.222 57.830 58.000 0.087 0.000 1.135 101 F CB 0.560 39.625 39.000 0.108 0.000 1.315 101 F HN 0.119 nan 8.300 nan 0.000 0.549 102 T N -2.902 111.751 114.554 0.165 0.000 3.273 102 T HA 0.227 4.577 4.350 0.000 0.000 0.254 102 T C 0.494 175.254 174.700 0.099 0.000 1.002 102 T CA -0.091 62.078 62.100 0.116 0.000 0.913 102 T CB -0.622 68.283 68.868 0.061 0.000 1.056 102 T HN 0.295 nan 8.240 nan 0.000 0.576 103 T N -2.753 111.876 114.554 0.124 0.000 2.916 103 T HA 0.480 4.830 4.350 0.000 0.000 0.292 103 T C 0.743 175.505 174.700 0.103 0.000 1.064 103 T CA -0.881 61.277 62.100 0.096 0.000 1.011 103 T CB 2.367 71.287 68.868 0.086 0.000 1.152 103 T HN -0.037 nan 8.240 nan 0.000 0.510 104 E N 0.430 120.682 120.200 0.086 0.000 2.110 104 E HA -0.214 4.136 4.350 0.000 0.000 0.193 104 E C 1.640 178.286 176.600 0.077 0.000 0.988 104 E CA 1.446 57.900 56.400 0.090 0.000 0.804 104 E CB 0.005 29.761 29.700 0.094 0.000 0.745 104 E HN 0.889 nan 8.360 nan 0.000 0.458 105 E N 0.363 120.605 120.200 0.069 0.000 2.085 105 E HA -0.203 4.147 4.350 0.000 0.000 0.194 105 E C 1.979 178.604 176.600 0.041 0.000 0.994 105 E CA 1.327 57.758 56.400 0.053 0.000 0.801 105 E CB 0.158 29.890 29.700 0.053 0.000 0.743 105 E HN 0.132 nan 8.360 nan 0.000 0.453 106 K N -0.304 120.141 120.400 0.075 0.000 2.044 106 K HA 0.030 4.350 4.320 0.000 0.000 0.204 106 K C 2.129 178.708 176.600 -0.034 0.000 1.049 106 K CA 0.807 57.134 56.287 0.066 0.000 0.945 106 K CB -0.003 32.666 32.500 0.282 0.000 0.724 106 K HN 0.067 nan 8.250 nan 0.000 0.440 107 A N 1.613 124.481 122.820 0.080 0.000 2.015 107 A HA -0.121 4.199 4.320 0.000 0.000 0.219 107 A C 2.084 179.724 177.584 0.093 0.000 1.163 107 A CA 1.752 53.864 52.037 0.125 0.000 0.646 107 A CB -0.514 18.600 19.000 0.191 0.000 0.806 107 A HN 0.361 nan 8.150 nan 0.000 0.448 108 S N -0.083 115.647 115.700 0.050 0.000 2.515 108 S HA 0.020 4.490 4.470 0.000 0.000 0.231 108 S C 1.598 176.199 174.600 0.002 0.000 0.987 108 S CA 0.912 59.142 58.200 0.050 0.000 0.936 108 S CB -0.658 62.574 63.200 0.053 0.000 0.766 108 S HN 0.468 nan 8.310 nan 0.000 0.528 109 L N 0.831 121.993 121.223 -0.102 0.000 2.265 109 L HA -0.075 4.265 4.340 0.000 0.000 0.215 109 L C 2.662 179.459 176.870 -0.121 0.000 1.117 109 L CA 1.038 55.783 54.840 -0.158 0.000 0.782 109 L CB -0.782 41.109 42.059 -0.280 0.000 0.914 109 L HN 0.401 nan 8.230 nan 0.000 0.441 110 H N 0.132 119.224 119.070 0.037 0.000 2.456 110 H HA -0.078 4.478 4.556 0.000 0.000 0.296 110 H C 2.293 177.705 175.328 0.140 0.000 1.079 110 H CA 1.202 57.341 56.048 0.152 0.000 1.322 110 H CB -0.033 29.743 29.762 0.024 0.000 1.388 110 H HN 0.381 nan 8.280 nan 0.000 0.538 111 L N 0.416 121.737 121.223 0.163 0.000 2.201 111 L HA -0.128 4.212 4.340 0.000 0.000 0.212 111 L C 2.382 179.304 176.870 0.088 0.000 1.105 111 L CA 0.869 55.774 54.840 0.108 0.000 0.775 111 L CB -0.239 41.864 42.059 0.072 0.000 0.913 111 L HN 0.109 nan 8.230 nan 0.000 0.440 112 K N 0.337 120.776 120.400 0.065 0.000 2.147 112 K HA -0.082 4.238 4.320 0.000 0.000 0.205 112 K C 1.946 178.568 176.600 0.036 0.000 1.049 112 K CA 1.235 57.540 56.287 0.030 0.000 0.936 112 K CB -0.296 32.200 32.500 -0.007 0.000 0.722 112 K HN 0.385 nan 8.250 nan 0.000 0.446 113 G N -0.543 108.308 108.800 0.085 0.000 2.985 113 G HA2 0.142 4.102 3.960 0.000 0.000 0.209 113 G HA3 0.142 4.102 3.960 0.000 0.000 0.209 113 G C 0.761 175.730 174.900 0.115 0.000 1.165 113 G CA 0.427 45.562 45.100 0.057 0.000 0.776 113 G HN 0.408 nan 8.290 nan 0.000 0.541 114 G N -1.531 107.349 108.800 0.134 0.000 2.184 114 G HA2 0.161 4.121 3.960 0.000 0.000 0.206 114 G HA3 0.161 4.121 3.960 0.000 0.000 0.206 114 G C 0.499 175.475 174.900 0.127 0.000 0.995 114 G CA 0.072 45.239 45.100 0.111 0.000 0.651 114 G HN 1.218 nan 8.290 nan 0.000 0.511 115 A N 0.041 122.957 122.820 0.160 0.000 2.407 115 A HA 0.696 5.016 4.320 0.000 0.000 0.248 115 A C 1.224 178.823 177.584 0.026 0.000 1.082 115 A CA 1.070 53.134 52.037 0.045 0.000 0.785 115 A CB 0.420 19.357 19.000 -0.105 0.000 1.020 115 A HN 0.346 nan 8.150 nan 0.000 0.489 116 K N 0.286 120.685 120.400 -0.003 0.000 2.202 116 K HA 0.094 4.414 4.320 0.000 0.000 0.201 116 K C -0.017 176.593 176.600 0.017 0.000 1.051 116 K CA 0.788 57.083 56.287 0.013 0.000 0.977 116 K CB 0.098 32.604 32.500 0.010 0.000 0.792 116 K HN 0.519 nan 8.250 nan 0.000 0.469 117 K N 0.904 121.294 120.400 -0.018 0.000 2.477 117 K HA 0.425 4.745 4.320 0.000 0.000 0.255 117 K C -1.138 175.423 176.600 -0.065 0.000 0.952 117 K CA -0.714 55.570 56.287 -0.004 0.000 0.826 117 K CB 2.780 35.281 32.500 0.002 0.000 1.331 117 K HN -0.253 nan 8.250 nan 0.000 0.437 118 V N 2.779 122.677 119.914 -0.025 0.000 2.531 118 V HA 0.502 4.622 4.120 0.000 0.000 0.301 118 V C -0.338 175.741 176.094 -0.025 0.000 1.034 118 V CA -0.839 61.425 62.300 -0.058 0.000 0.865 118 V CB 1.829 33.664 31.823 0.020 0.000 0.995 118 V HN 0.594 nan 8.190 nan 0.000 0.424 119 I N 5.457 125.991 120.570 -0.059 0.000 2.354 119 I HA 0.435 4.605 4.170 0.000 0.000 0.286 119 I C -0.215 175.914 176.117 0.019 0.000 1.007 119 I CA -0.339 60.948 61.300 -0.021 0.000 1.167 119 I CB 1.410 39.378 38.000 -0.053 0.000 1.320 119 I HN 0.452 nan 8.210 nan 0.000 0.458 120 I N 5.271 125.878 120.570 0.061 0.000 2.471 120 I HA -0.001 4.169 4.170 0.000 0.000 0.286 120 I C 1.325 177.519 176.117 0.128 0.000 1.079 120 I CA 0.160 61.520 61.300 0.100 0.000 1.398 120 I CB 1.075 39.136 38.000 0.101 0.000 1.403 120 I HN 0.664 nan 8.210 nan 0.000 0.530 121 S N 5.049 120.845 115.700 0.161 0.000 2.859 121 S HA 0.543 5.013 4.470 0.000 0.000 0.245 121 S C 0.174 174.900 174.600 0.211 0.000 1.008 121 S CA -0.204 58.161 58.200 0.274 0.000 1.089 121 S CB -0.286 63.074 63.200 0.268 0.000 0.798 121 S HN 0.754 nan 8.310 nan 0.000 0.477 122 A N 0.825 123.732 122.820 0.146 0.000 2.586 122 A HA 0.770 5.090 4.320 0.000 0.000 0.290 122 A C -3.353 174.261 177.584 0.051 0.000 1.086 122 A CA -1.724 50.344 52.037 0.052 0.000 0.665 122 A CB 0.299 19.308 19.000 0.015 0.000 1.279 122 A HN 0.265 nan 8.150 nan 0.000 0.423 123 P HA 0.303 nan 4.420 nan 0.000 0.268 123 P C -2.458 174.844 177.300 0.003 0.000 1.204 123 P CA -0.585 62.516 63.100 0.001 0.000 0.768 123 P CB -0.065 31.625 31.700 -0.016 0.000 0.842 124 P HA 0.170 nan 4.420 nan 0.000 0.274 124 P C 0.154 177.457 177.300 0.004 0.000 1.237 124 P CA -0.170 62.935 63.100 0.009 0.000 0.793 124 P CB 1.190 32.890 31.700 -0.001 0.000 0.977 125 K N -0.002 120.408 120.400 0.016 0.000 2.418 125 K HA 0.006 4.326 4.320 0.000 0.000 0.195 125 K C 0.814 177.421 176.600 0.012 0.000 1.035 125 K CA 0.704 56.998 56.287 0.011 0.000 1.003 125 K CB 0.068 32.578 32.500 0.018 0.000 0.793 125 K HN 0.615 nan 8.250 nan 0.000 0.494 126 D N -1.211 119.199 120.400 0.016 0.000 2.636 126 D HA 0.053 4.693 4.640 0.000 0.000 0.236 126 D C 0.245 176.547 176.300 0.003 0.000 1.176 126 D CA -0.580 53.430 54.000 0.016 0.000 1.081 126 D CB -0.145 40.674 40.800 0.032 0.000 1.213 126 D HN -0.307 nan 8.370 nan 0.000 0.633 127 N N -0.744 117.962 118.700 0.010 0.000 2.295 127 N HA 0.152 4.892 4.740 0.000 0.000 0.221 127 N C -0.374 175.118 175.510 -0.029 0.000 1.129 127 N CA -0.160 52.887 53.050 -0.005 0.000 0.836 127 N CB 0.351 38.849 38.487 0.018 0.000 1.040 127 N HN 0.160 nan 8.380 nan 0.000 0.494 128 V N 3.854 123.749 119.914 -0.031 0.000 2.617 128 V HA 0.004 4.124 4.120 0.000 0.000 0.304 128 V C -1.709 174.260 176.094 -0.209 0.000 1.040 128 V CA -0.701 61.553 62.300 -0.077 0.000 1.149 128 V CB 0.290 32.100 31.823 -0.021 0.000 0.914 128 V HN 0.160 nan 8.190 nan 0.000 0.487 129 P HA 0.169 nan 4.420 nan 0.000 0.271 129 P C -0.621 176.294 177.300 -0.642 0.000 1.216 129 P CA -0.081 62.650 63.100 -0.615 0.000 0.771 129 P CB 0.619 31.730 31.700 -0.981 0.000 0.864 130 M N 3.347 122.574 119.600 -0.622 0.000 2.300 130 M HA 0.357 4.837 4.480 0.000 0.000 0.348 130 M C -0.746 175.146 176.300 -0.680 0.000 1.151 130 M CA -0.415 54.601 55.300 -0.472 0.000 1.046 130 M CB 0.985 33.448 32.600 -0.229 0.000 1.647 130 M HN 0.293 nan 8.290 nan 0.000 0.451 131 Y N 1.369 121.632 120.300 -0.061 0.000 2.425 131 Y HA 0.593 5.143 4.550 0.000 0.000 0.344 131 Y C -0.468 175.388 175.900 -0.075 0.000 0.969 131 Y CA -1.051 57.009 58.100 -0.067 0.000 1.052 131 Y CB 1.590 40.003 38.460 -0.079 0.000 1.215 131 Y HN 0.279 nan 8.280 nan 0.000 0.451 132 V N 4.936 124.894 119.914 0.073 0.000 2.378 132 V HA 0.284 4.404 4.120 0.000 0.000 0.288 132 V C -0.131 175.946 176.094 -0.029 0.000 1.016 132 V CA -1.062 61.242 62.300 0.007 0.000 0.840 132 V CB 1.274 33.097 31.823 -0.001 0.000 0.994 132 V HN 0.708 nan 8.190 nan 0.000 0.431 133 M N 3.449 123.006 119.600 -0.072 0.000 2.260 133 M HA 0.205 4.685 4.480 0.000 0.000 0.348 133 M C 1.438 177.688 176.300 -0.082 0.000 1.342 133 M CA 1.324 56.554 55.300 -0.117 0.000 1.040 133 M CB -0.531 31.992 32.600 -0.128 0.000 1.810 133 M HN 1.087 nan 8.290 nan 0.000 0.453 134 G N 2.697 111.440 108.800 -0.096 0.000 2.176 134 G HA2 -0.194 3.766 3.960 0.000 0.000 0.253 134 G HA3 -0.194 3.766 3.960 0.000 0.000 0.253 134 G C 0.459 175.337 174.900 -0.037 0.000 0.979 134 G CA 0.324 45.389 45.100 -0.058 0.000 0.641 134 G HN 0.551 nan 8.290 nan 0.000 0.530 135 V N 0.267 120.160 119.914 -0.035 0.000 3.134 135 V HA 0.242 4.362 4.120 0.000 0.000 0.222 135 V C 1.598 177.691 176.094 -0.002 0.000 1.247 135 V CA 1.596 63.887 62.300 -0.015 0.000 1.281 135 V CB 0.307 32.125 31.823 -0.009 0.000 1.169 135 V HN 0.620 nan 8.190 nan 0.000 0.512 136 N N 0.498 119.209 118.700 0.018 0.000 2.116 136 N HA -0.033 4.707 4.740 0.000 0.000 0.230 136 N C 0.955 176.539 175.510 0.124 0.000 1.326 136 N CA 0.487 53.580 53.050 0.071 0.000 0.867 136 N CB -0.779 37.762 38.487 0.090 0.000 1.174 136 N HN 0.558 nan 8.380 nan 0.000 0.506 137 N N 1.294 119.992 118.700 -0.003 0.000 2.289 137 N HA -0.178 4.562 4.740 0.000 0.000 0.184 137 N C 1.076 176.452 175.510 -0.224 0.000 1.016 137 N CA 1.974 54.927 53.050 -0.160 0.000 0.872 137 N CB -0.821 37.424 38.487 -0.403 0.000 0.973 137 N HN 0.322 nan 8.380 nan 0.000 0.433 138 T N -2.042 112.439 114.554 -0.123 0.000 3.072 138 T HA 0.032 4.382 4.350 0.000 0.000 0.266 138 T C 1.362 176.141 174.700 0.133 0.000 1.127 138 T CA 0.615 62.747 62.100 0.054 0.000 1.107 138 T CB -0.204 68.694 68.868 0.050 0.000 0.910 138 T HN 0.302 nan 8.240 nan 0.000 0.513 139 E N 0.101 120.384 120.200 0.139 0.000 2.482 139 E HA 0.052 4.402 4.350 0.000 0.000 0.196 139 E C -0.041 176.706 176.600 0.245 0.000 1.047 139 E CA -0.221 56.300 56.400 0.201 0.000 0.869 139 E CB -0.124 29.729 29.700 0.256 0.000 0.836 139 E HN 0.736 nan 8.360 nan 0.000 0.520 140 Y N 2.116 122.380 120.300 -0.061 0.000 2.632 140 Y HA -0.019 4.531 4.550 -0.000 0.000 0.329 140 Y C -0.308 175.634 175.900 0.069 0.000 1.174 140 Y CA -0.315 57.674 58.100 -0.185 0.000 1.469 140 Y CB 0.419 38.524 38.460 -0.592 0.000 1.242 140 Y HN -0.234 nan 8.280 nan 0.000 0.540 141 D N 9.177 129.359 120.400 -0.363 0.000 2.441 141 D HA 0.254 4.894 4.640 0.000 0.000 0.231 141 D C -1.984 173.889 176.300 -0.711 0.000 1.073 141 D CA -2.441 51.298 54.000 -0.435 0.000 0.850 141 D CB 1.815 42.532 40.800 -0.139 0.000 1.062 141 D HN 0.384 nan 8.370 nan 0.000 0.524 142 P HA -0.114 nan 4.420 nan 0.000 0.222 142 P C 1.025 178.204 177.300 -0.202 0.000 1.147 142 P CA 0.672 63.488 63.100 -0.473 0.000 0.790 142 P CB 0.243 31.799 31.700 -0.241 0.000 0.780 143 S N -1.363 114.206 115.700 -0.218 0.000 2.527 143 S HA 0.099 4.569 4.470 0.000 0.000 0.222 143 S C 1.799 176.272 174.600 -0.212 0.000 0.985 143 S CA 0.297 58.400 58.200 -0.162 0.000 0.921 143 S CB -0.425 62.691 63.200 -0.139 0.000 0.772 143 S HN 0.132 nan 8.310 nan 0.000 0.529 144 K N -0.450 119.749 120.400 -0.335 0.000 2.313 144 K HA 0.322 4.642 4.320 0.000 0.000 0.197 144 K C -0.857 175.305 176.600 -0.730 0.000 1.061 144 K CA 0.395 56.307 56.287 -0.626 0.000 0.980 144 K CB 0.323 32.252 32.500 -0.951 0.000 0.888 144 K HN 0.354 nan 8.250 nan 0.000 0.502 145 F N 0.345 120.319 119.950 0.040 0.000 2.547 145 F HA 0.339 4.866 4.527 0.000 0.000 0.316 145 F C 0.627 176.533 175.800 0.176 0.000 1.121 145 F CA -1.065 57.019 58.000 0.140 0.000 0.911 145 F CB 1.429 40.584 39.000 0.259 0.000 1.179 145 F HN -0.205 nan 8.300 nan 0.000 0.443 146 N N 0.718 119.606 118.700 0.314 0.000 2.348 146 N HA 0.138 4.878 4.740 0.000 0.000 0.183 146 N C -0.505 175.126 175.510 0.201 0.000 1.094 146 N CA 0.529 53.711 53.050 0.221 0.000 0.885 146 N CB 1.233 39.799 38.487 0.133 0.000 1.065 146 N HN 0.207 nan 8.380 nan 0.000 0.472 147 V N 3.450 123.502 119.914 0.229 0.000 2.409 147 V HA 0.498 4.618 4.120 0.000 0.000 0.291 147 V C 0.132 176.323 176.094 0.163 0.000 1.020 147 V CA -0.832 61.568 62.300 0.166 0.000 0.848 147 V CB 1.564 33.472 31.823 0.141 0.000 0.990 147 V HN 0.059 nan 8.190 nan 0.000 0.430 148 I N 1.612 122.253 120.570 0.119 0.000 3.206 148 I HA 0.919 5.089 4.170 0.000 0.000 0.313 148 I C -0.414 175.735 176.117 0.054 0.000 1.103 148 I CA -0.644 60.716 61.300 0.101 0.000 0.985 148 I CB 2.511 40.646 38.000 0.226 0.000 1.240 148 I HN 0.511 nan 8.210 nan 0.000 0.464 149 S N 1.168 116.880 115.700 0.020 0.000 2.526 149 S HA 0.400 4.870 4.470 0.000 0.000 0.293 149 S C -0.223 174.400 174.600 0.039 0.000 1.092 149 S CA -0.614 57.599 58.200 0.021 0.000 0.980 149 S CB 1.437 64.627 63.200 -0.017 0.000 1.048 149 S HN 0.777 nan 8.310 nan 0.000 0.483 150 N N 2.759 121.502 118.700 0.071 0.000 2.276 150 N HA 0.428 5.168 4.740 0.000 0.000 0.212 150 N C 0.683 176.288 175.510 0.158 0.000 1.127 150 N CA 0.765 53.844 53.050 0.049 0.000 0.834 150 N CB -0.176 38.250 38.487 -0.102 0.000 1.014 150 N HN 0.994 nan 8.380 nan 0.000 0.491 151 A N -0.571 122.327 122.820 0.131 0.000 5.821 151 A HA -0.211 4.109 4.320 0.000 0.000 0.282 151 A C 0.378 178.086 177.584 0.206 0.000 2.032 151 A CA 0.932 53.041 52.037 0.119 0.000 0.715 151 A CB -2.102 16.938 19.000 0.066 0.000 1.178 151 A HN 0.838 nan 8.150 nan 0.000 0.370 152 S N -1.428 114.345 115.700 0.121 0.000 2.689 152 S HA 0.688 5.158 4.470 0.000 0.000 0.306 152 S C 1.139 175.762 174.600 0.038 0.000 1.104 152 S CA 0.708 58.885 58.200 -0.038 0.000 0.973 152 S CB 1.596 64.759 63.200 -0.061 0.000 1.121 152 S HN 2.416 nan 8.310 nan 0.000 0.523 153 S N 0.671 116.302 115.700 -0.114 0.000 2.368 153 S HA -0.125 4.345 4.470 0.000 0.000 0.225 153 S C 1.629 176.219 174.600 -0.017 0.000 1.030 153 S CA 1.671 59.954 58.200 0.137 0.000 0.999 153 S CB -1.673 61.663 63.200 0.226 0.000 0.844 153 S HN 0.797 nan 8.310 nan 0.000 0.459 154 T N 2.037 116.579 114.554 -0.020 0.000 2.821 154 T HA -0.055 4.295 4.350 0.000 0.000 0.267 154 T C 1.958 176.523 174.700 -0.226 0.000 1.046 154 T CA 1.836 63.791 62.100 -0.242 0.000 1.139 154 T CB -0.971 67.914 68.868 0.029 0.000 0.871 154 T HN 0.576 nan 8.240 nan 0.000 0.454 155 T N 2.468 116.966 114.554 -0.093 0.000 2.746 155 T HA -0.080 4.270 4.350 0.000 0.000 0.267 155 T C 1.957 176.618 174.700 -0.064 0.000 1.039 155 T CA 0.825 62.888 62.100 -0.062 0.000 1.142 155 T CB -0.322 68.537 68.868 -0.016 0.000 0.866 155 T HN 0.393 nan 8.240 nan 0.000 0.444 156 N N 0.353 119.036 118.700 -0.028 0.000 2.381 156 N HA -0.073 4.667 4.740 0.000 0.000 0.182 156 N C 2.046 177.502 175.510 -0.090 0.000 1.025 156 N CA 0.679 53.721 53.050 -0.013 0.000 0.888 156 N CB -0.232 38.310 38.487 0.092 0.000 0.965 156 N HN 0.395 nan 8.380 nan 0.000 0.438 157 C N 0.093 119.239 119.300 -0.257 0.000 2.522 157 C HA 0.124 4.584 4.460 0.000 0.000 0.280 157 C C 2.601 177.470 174.990 -0.201 0.000 1.303 157 C CA -0.015 58.807 59.018 -0.327 0.000 1.709 157 C CB -0.987 26.234 27.740 -0.865 0.000 2.071 157 C HN 0.314 nan 8.230 nan 0.000 0.492 158 L N 1.935 123.041 121.223 -0.195 0.000 2.072 158 L HA 0.212 4.552 4.340 0.000 0.000 0.205 158 L C 2.633 179.463 176.870 -0.067 0.000 1.079 158 L CA 2.395 57.166 54.840 -0.117 0.000 0.752 158 L CB -0.955 41.041 42.059 -0.104 0.000 0.906 158 L HN 0.357 nan 8.230 nan 0.000 0.436 159 A N 0.173 122.958 122.820 -0.059 0.000 1.858 159 A HA -0.088 4.232 4.320 0.000 0.000 0.216 159 A C 0.067 177.638 177.584 -0.021 0.000 1.190 159 A CA 1.884 53.901 52.037 -0.034 0.000 0.617 159 A CB -2.056 16.927 19.000 -0.029 0.000 0.827 159 A HN 0.420 nan 8.150 nan 0.000 0.443 160 P HA -0.150 nan 4.420 nan 0.000 0.215 160 P C 1.704 179.008 177.300 0.006 0.000 1.157 160 P CA 0.979 64.079 63.100 -0.000 0.000 0.868 160 P CB -0.098 31.610 31.700 0.013 0.000 0.788 161 L N -0.232 120.992 121.223 0.002 0.000 2.017 161 L HA -0.100 4.240 4.340 0.000 0.000 0.208 161 L C 2.254 179.133 176.870 0.016 0.000 1.073 161 L CA 2.182 57.030 54.840 0.013 0.000 0.745 161 L CB -1.601 40.458 42.059 0.001 0.000 0.894 161 L HN -0.116 nan 8.230 nan 0.000 0.432 162 A N -0.592 122.228 122.820 0.001 0.000 1.933 162 A HA -0.276 4.044 4.320 0.000 0.000 0.218 162 A C 2.455 180.046 177.584 0.012 0.000 1.175 162 A CA 2.019 54.060 52.037 0.007 0.000 0.628 162 A CB -0.656 18.340 19.000 -0.007 0.000 0.814 162 A HN 0.538 nan 8.150 nan 0.000 0.444 163 K N -0.183 120.218 120.400 0.002 0.000 2.026 163 K HA -0.125 4.195 4.320 0.000 0.000 0.208 163 K C 1.825 178.420 176.600 -0.008 0.000 1.048 163 K CA 1.736 58.021 56.287 -0.004 0.000 0.929 163 K CB -0.366 32.130 32.500 -0.008 0.000 0.713 163 K HN 0.488 nan 8.250 nan 0.000 0.439 164 I N 1.346 121.915 120.570 -0.001 0.000 2.163 164 I HA -0.318 3.852 4.170 0.000 0.000 0.243 164 I C 2.192 178.306 176.117 -0.004 0.000 1.085 164 I CA 0.899 62.193 61.300 -0.011 0.000 1.347 164 I CB -0.315 37.693 38.000 0.013 0.000 1.044 164 I HN 0.207 nan 8.210 nan 0.000 0.408 165 I N 0.743 121.357 120.570 0.073 0.000 2.179 165 I HA -0.280 3.890 4.170 0.000 0.000 0.242 165 I C 2.330 178.518 176.117 0.118 0.000 1.088 165 I CA 1.712 63.125 61.300 0.188 0.000 1.357 165 I CB -1.774 36.328 38.000 0.170 0.000 1.051 165 I HN 0.333 nan 8.210 nan 0.000 0.409 166 N N 1.189 119.919 118.700 0.051 0.000 2.166 166 N HA -0.190 4.550 4.740 0.000 0.000 0.186 166 N C 1.412 176.910 175.510 -0.021 0.000 1.019 166 N CA 1.481 54.547 53.050 0.027 0.000 0.856 166 N CB -0.023 38.474 38.487 0.016 0.000 0.993 166 N HN 0.220 nan 8.380 nan 0.000 0.426 167 D N -0.092 120.272 120.400 -0.060 0.000 2.084 167 D HA -0.133 4.507 4.640 0.000 0.000 0.194 167 D C 1.687 177.877 176.300 -0.184 0.000 0.990 167 D CA 1.112 55.052 54.000 -0.100 0.000 0.826 167 D CB -0.143 40.599 40.800 -0.096 0.000 0.971 167 D HN 0.334 nan 8.370 nan 0.000 0.453 168 K N -1.213 118.974 120.400 -0.354 0.000 2.166 168 K HA 0.001 4.321 4.320 0.000 0.000 0.201 168 K C 1.242 177.420 176.600 -0.703 0.000 1.052 168 K CA 0.634 56.518 56.287 -0.672 0.000 0.969 168 K CB 0.223 32.044 32.500 -1.130 0.000 0.761 168 K HN 0.059 nan 8.250 nan 0.000 0.459 169 F N -0.615 119.336 119.950 0.000 0.000 2.711 169 F HA 0.345 4.872 4.527 0.000 0.000 0.296 169 F C 0.557 176.361 175.800 0.008 0.000 1.096 169 F CA 0.096 58.099 58.000 0.005 0.000 1.280 169 F CB 0.626 39.630 39.000 0.006 0.000 1.060 169 F HN 0.020 nan 8.300 nan 0.000 0.608 170 G N 2.206 111.090 108.800 0.141 0.000 3.295 170 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 170 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 170 G C -0.768 174.193 174.900 0.103 0.000 0.958 170 G CA -0.880 44.274 45.100 0.090 0.000 0.787 170 G HN 0.206 nan 8.290 nan 0.000 0.523 171 I N 3.233 123.847 120.570 0.074 0.000 2.301 171 I HA 0.160 4.330 4.170 0.000 0.000 0.292 171 I C 1.753 177.901 176.117 0.053 0.000 1.046 171 I CA -0.850 60.490 61.300 0.066 0.000 1.282 171 I CB 1.265 39.295 38.000 0.050 0.000 1.409 171 I HN 0.355 nan 8.210 nan 0.000 0.484 172 V N 5.575 125.525 119.914 0.059 0.000 2.283 172 V HA -0.103 4.017 4.120 0.000 0.000 0.243 172 V C 0.712 176.832 176.094 0.044 0.000 1.039 172 V CA 1.425 63.754 62.300 0.048 0.000 1.016 172 V CB -0.620 31.232 31.823 0.049 0.000 0.650 172 V HN 0.910 nan 8.190 nan 0.000 0.449 173 E N -1.069 119.166 120.200 0.058 0.000 2.363 173 E HA 0.601 4.951 4.350 0.000 0.000 0.281 173 E C -0.660 175.983 176.600 0.070 0.000 0.953 173 E CA -0.523 55.910 56.400 0.055 0.000 0.778 173 E CB 2.014 31.744 29.700 0.050 0.000 1.220 173 E HN 0.167 nan 8.360 nan 0.000 0.431 174 G N 1.643 110.472 108.800 0.048 0.000 2.706 174 G HA2 0.615 4.575 3.960 0.000 0.000 0.297 174 G HA3 0.615 4.575 3.960 0.000 0.000 0.297 174 G C -1.482 173.432 174.900 0.022 0.000 1.403 174 G CA -0.817 44.304 45.100 0.036 0.000 0.954 174 G HN 0.369 nan 8.290 nan 0.000 0.500 175 L N 0.925 122.156 121.223 0.012 0.000 2.408 175 L HA 0.728 5.069 4.340 0.000 0.000 0.268 175 L C -0.264 176.594 176.870 -0.020 0.000 0.986 175 L CA -0.989 53.852 54.840 0.002 0.000 0.820 175 L CB 2.430 44.499 42.059 0.017 0.000 1.303 175 L HN 0.783 nan 8.230 nan 0.000 0.411 176 M N 0.840 120.427 119.600 -0.022 0.000 2.591 176 M HA 0.781 5.261 4.480 0.000 0.000 0.306 176 M C -0.906 175.379 176.300 -0.024 0.000 1.190 176 M CA -0.161 55.120 55.300 -0.032 0.000 0.889 176 M CB 2.182 34.761 32.600 -0.036 0.000 1.728 176 M HN 0.234 nan 8.290 nan 0.000 0.458 177 T N 0.742 115.279 114.554 -0.028 0.000 2.876 177 T HA 0.624 4.974 4.350 0.000 0.000 0.289 177 T C -1.113 173.584 174.700 -0.005 0.000 1.014 177 T CA -0.631 61.460 62.100 -0.015 0.000 0.986 177 T CB 1.771 70.626 68.868 -0.021 0.000 1.021 177 T HN 0.836 nan 8.240 nan 0.000 0.458 178 T N 2.353 116.927 114.554 0.034 0.000 2.758 178 T HA 0.482 4.832 4.350 0.000 0.000 0.285 178 T C -0.381 174.365 174.700 0.076 0.000 0.981 178 T CA -0.521 61.631 62.100 0.088 0.000 0.965 178 T CB 0.235 69.234 68.868 0.218 0.000 0.927 178 T HN 0.336 nan 8.240 nan 0.000 0.448 179 V N 7.758 127.682 119.914 0.017 0.000 2.372 179 V HA 0.296 4.416 4.120 0.000 0.000 0.261 179 V C 0.339 176.447 176.094 0.023 0.000 1.055 179 V CA -0.544 61.763 62.300 0.011 0.000 0.930 179 V CB 0.007 31.806 31.823 -0.040 0.000 1.031 179 V HN 0.801 nan 8.190 nan 0.000 0.479 180 H N 3.278 122.331 119.070 -0.030 0.000 2.489 180 H HA 0.429 4.985 4.556 0.000 0.000 0.343 180 H C -0.012 175.297 175.328 -0.033 0.000 1.086 180 H CA -0.414 55.608 56.048 -0.042 0.000 1.198 180 H CB 2.096 31.854 29.762 -0.006 0.000 1.490 180 H HN 0.596 nan 8.280 nan 0.000 0.504 181 S N 3.266 118.899 115.700 -0.112 0.000 2.576 181 S HA 0.046 4.516 4.470 0.000 0.000 0.272 181 S C 0.270 174.978 174.600 0.180 0.000 1.352 181 S CA -0.677 57.526 58.200 0.006 0.000 1.021 181 S CB 0.101 63.247 63.200 -0.091 0.000 0.887 181 S HN 0.464 nan 8.310 nan 0.000 0.542 182 L N 1.474 122.756 121.223 0.099 0.000 2.482 182 L HA 0.577 4.917 4.340 0.000 0.000 0.273 182 L C 0.630 177.556 176.870 0.092 0.000 1.228 182 L CA -0.152 54.742 54.840 0.090 0.000 0.827 182 L CB -0.800 41.287 42.059 0.047 0.000 1.099 182 L HN 0.687 nan 8.230 nan 0.000 0.494 183 T N -2.725 111.868 114.554 0.065 0.000 2.831 183 T HA 0.743 5.093 4.350 0.000 0.000 0.287 183 T C 0.874 175.587 174.700 0.022 0.000 1.070 183 T CA -0.382 61.749 62.100 0.051 0.000 1.010 183 T CB 1.169 70.064 68.868 0.045 0.000 1.264 183 T HN 0.802 nan 8.240 nan 0.000 0.532 184 A N 0.637 123.465 122.820 0.014 0.000 2.024 184 A HA -0.067 4.253 4.320 0.000 0.000 0.220 184 A C 1.983 179.562 177.584 -0.008 0.000 1.164 184 A CA 1.367 53.405 52.037 0.002 0.000 0.643 184 A CB -1.080 17.919 19.000 -0.002 0.000 0.806 184 A HN 0.746 nan 8.150 nan 0.000 0.451 185 N N 0.028 118.721 118.700 -0.011 0.000 2.457 185 N HA -0.018 4.722 4.740 0.000 0.000 0.180 185 N C 0.740 176.245 175.510 -0.009 0.000 1.050 185 N CA 0.394 53.434 53.050 -0.016 0.000 0.906 185 N CB -0.115 38.358 38.487 -0.022 0.000 0.968 185 N HN 0.673 nan 8.380 nan 0.000 0.445 186 Q N 0.006 119.805 119.800 -0.003 0.000 2.396 186 Q HA 0.394 4.734 4.340 0.000 0.000 0.221 186 Q C -0.278 175.722 176.000 0.001 0.000 1.025 186 Q CA -0.073 55.731 55.803 0.002 0.000 0.946 186 Q CB 1.204 29.947 28.738 0.009 0.000 1.224 186 Q HN 0.105 nan 8.270 nan 0.000 0.539 187 L N -0.118 121.105 121.223 0.001 0.000 2.354 187 L HA 0.310 4.650 4.340 0.000 0.000 0.269 187 L C 1.267 178.137 176.870 0.000 0.000 1.005 187 L CA -0.537 54.301 54.840 -0.002 0.000 0.819 187 L CB 1.848 43.903 42.059 -0.008 0.000 1.311 187 L HN 0.839 nan 8.230 nan 0.000 0.423 188 T N -1.579 112.974 114.554 -0.000 0.000 2.904 188 T HA 0.021 4.371 4.350 0.000 0.000 0.267 188 T C 0.499 175.198 174.700 -0.002 0.000 1.059 188 T CA 0.771 62.872 62.100 0.001 0.000 1.137 188 T CB -0.163 68.707 68.868 0.003 0.000 0.879 188 T HN 0.428 nan 8.240 nan 0.000 0.467 189 V N -2.038 117.873 119.914 -0.006 0.000 3.130 189 V HA 0.567 4.687 4.120 0.000 0.000 0.310 189 V C -1.524 174.560 176.094 -0.016 0.000 1.158 189 V CA -1.618 60.676 62.300 -0.010 0.000 1.029 189 V CB 1.721 33.537 31.823 -0.011 0.000 1.057 189 V HN -0.047 nan 8.190 nan 0.000 0.436 190 D N 1.934 122.322 120.400 -0.020 0.000 2.520 190 D HA 0.500 5.140 4.640 0.000 0.000 0.243 190 D C 0.409 176.683 176.300 -0.042 0.000 1.160 190 D CA 1.833 55.815 54.000 -0.031 0.000 0.877 190 D CB 0.806 41.585 40.800 -0.035 0.000 1.150 190 D HN 1.218 nan 8.370 nan 0.000 0.494 191 G N 1.910 110.680 108.800 -0.050 0.000 2.606 191 G HA2 0.537 4.497 3.960 0.000 0.000 0.300 191 G HA3 0.537 4.497 3.960 0.000 0.000 0.300 191 G C -3.050 171.804 174.900 -0.077 0.000 1.360 191 G CA -0.989 44.075 45.100 -0.061 0.000 0.783 191 G HN 0.231 nan 8.290 nan 0.000 0.484 192 P HA 0.370 nan 4.420 nan 0.000 0.287 192 P C -0.089 177.191 177.300 -0.034 0.000 1.281 192 P CA -0.099 62.951 63.100 -0.083 0.000 0.781 192 P CB 1.449 33.101 31.700 -0.080 0.000 0.903 193 S N 2.868 118.566 115.700 -0.003 0.000 2.562 193 S HA 0.095 4.565 4.470 0.000 0.000 0.281 193 S C 0.416 175.033 174.600 0.028 0.000 1.333 193 S CA -0.460 57.757 58.200 0.028 0.000 1.052 193 S CB 0.157 63.402 63.200 0.076 0.000 0.884 193 S HN 0.298 nan 8.310 nan 0.000 0.506 194 K N 1.500 121.907 120.400 0.012 0.000 2.472 194 K HA 0.209 4.529 4.320 0.000 0.000 0.280 194 K C 1.384 177.999 176.600 0.025 0.000 1.028 194 K CA 0.788 57.079 56.287 0.007 0.000 1.045 194 K CB -0.021 32.472 32.500 -0.012 0.000 0.902 194 K HN 0.953 nan 8.250 nan 0.000 0.478 195 G N 2.289 111.107 108.800 0.030 0.000 2.267 195 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 195 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 195 G C 0.715 175.663 174.900 0.080 0.000 0.998 195 G CA 0.447 45.572 45.100 0.043 0.000 0.620 195 G HN 1.217 nan 8.290 nan 0.000 0.529 196 G N -0.373 108.493 108.800 0.111 0.000 2.246 196 G HA2 -0.051 3.909 3.960 0.000 0.000 0.273 196 G HA3 -0.051 3.909 3.960 0.000 0.000 0.273 196 G C 0.862 175.954 174.900 0.320 0.000 1.055 196 G CA 1.668 46.902 45.100 0.223 0.000 0.851 196 G HN 1.820 nan 8.290 nan 0.000 0.500 197 K N -0.983 119.530 120.400 0.189 0.000 2.240 197 K HA 0.255 4.575 4.320 0.000 0.000 0.202 197 K C 0.784 177.408 176.600 0.041 0.000 1.053 197 K CA 0.649 56.978 56.287 0.070 0.000 0.973 197 K CB 0.282 32.794 32.500 0.020 0.000 0.924 197 K HN 0.121 nan 8.250 nan 0.000 0.477 198 D N 0.304 120.771 120.400 0.112 0.000 2.499 198 D HA 0.076 4.716 4.640 0.000 0.000 0.225 198 D C -0.256 176.184 176.300 0.234 0.000 1.124 198 D CA -0.574 53.483 54.000 0.095 0.000 0.938 198 D CB 0.003 40.830 40.800 0.044 0.000 1.014 198 D HN 0.147 nan 8.370 nan 0.000 0.517 199 W N 2.625 123.916 121.300 -0.016 0.000 2.358 199 W HA -0.072 4.588 4.660 -0.000 0.000 0.303 199 W C 2.036 178.547 176.519 -0.013 0.000 1.208 199 W CA 0.379 57.716 57.345 -0.013 0.000 1.274 199 W CB -0.457 28.997 29.460 -0.011 0.000 1.138 199 W HN 0.412 nan 8.180 nan 0.000 0.515 200 R N -0.070 120.561 120.500 0.218 0.000 2.096 200 R HA -0.048 4.292 4.340 0.000 0.000 0.235 200 R C 2.210 178.554 176.300 0.074 0.000 1.127 200 R CA 1.496 57.666 56.100 0.116 0.000 0.968 200 R CB -1.092 29.254 30.300 0.075 0.000 0.861 200 R HN 0.088 nan 8.270 nan 0.000 0.440 201 A N 0.912 123.774 122.820 0.069 0.000 2.121 201 A HA -0.029 4.291 4.320 0.000 0.000 0.218 201 A C 2.079 179.683 177.584 0.033 0.000 1.154 201 A CA 1.406 53.467 52.037 0.039 0.000 0.679 201 A CB -0.471 18.545 19.000 0.026 0.000 0.795 201 A HN 0.446 nan 8.150 nan 0.000 0.458 202 G N -1.112 107.714 108.800 0.044 0.000 3.042 202 G HA2 0.136 4.096 3.960 0.000 0.000 0.212 202 G HA3 0.136 4.096 3.960 0.000 0.000 0.212 202 G C 0.678 175.578 174.900 0.000 0.000 1.166 202 G CA -0.451 44.657 45.100 0.014 0.000 0.767 202 G HN 0.244 nan 8.290 nan 0.000 0.546 203 R N 0.021 120.529 120.500 0.013 0.000 2.459 203 R HA 0.166 4.506 4.340 0.000 0.000 0.281 203 R C 0.121 176.424 176.300 0.005 0.000 1.050 203 R CA -0.868 55.236 56.100 0.006 0.000 1.055 203 R CB 0.649 30.960 30.300 0.017 0.000 1.045 203 R HN 0.061 nan 8.270 nan 0.000 0.495 204 C N 2.825 122.125 119.300 0.000 0.000 2.067 204 C HA -0.075 4.385 4.460 0.000 0.000 0.408 204 C C 1.905 176.899 174.990 0.007 0.000 1.539 204 C CA 0.327 59.346 59.018 0.002 0.000 1.434 204 C CB -1.494 26.246 27.740 -0.000 0.000 2.621 204 C HN 0.813 nan 8.230 nan 0.000 0.610 205 A N 4.883 127.708 122.820 0.009 0.000 2.014 205 A HA 0.149 4.469 4.320 0.000 0.000 0.218 205 A C 2.216 179.808 177.584 0.014 0.000 1.163 205 A CA 1.570 53.615 52.037 0.013 0.000 0.652 205 A CB -0.653 18.356 19.000 0.014 0.000 0.808 205 A HN 1.259 nan 8.150 nan 0.000 0.449 206 G N 0.372 109.178 108.800 0.010 0.000 2.511 206 G HA2 -0.090 3.870 3.960 0.000 0.000 0.217 206 G HA3 -0.090 3.870 3.960 0.000 0.000 0.217 206 G C 0.870 175.776 174.900 0.009 0.000 1.133 206 G CA 1.014 46.119 45.100 0.009 0.000 0.792 206 G HN 0.716 nan 8.290 nan 0.000 0.539 207 N N -0.868 117.838 118.700 0.009 0.000 2.240 207 N HA 0.097 4.837 4.740 0.000 0.000 0.240 207 N C -0.650 174.866 175.510 0.011 0.000 1.277 207 N CA -0.514 52.541 53.050 0.009 0.000 0.873 207 N CB -0.009 38.481 38.487 0.006 0.000 1.222 207 N HN -0.048 nan 8.380 nan 0.000 0.507 208 N N 0.745 119.452 118.700 0.013 0.000 2.284 208 N HA 0.418 5.158 4.740 0.000 0.000 0.300 208 N C -0.909 174.612 175.510 0.018 0.000 1.047 208 N CA -0.424 52.635 53.050 0.015 0.000 0.821 208 N CB 2.376 40.873 38.487 0.016 0.000 1.337 208 N HN 0.076 nan 8.380 nan 0.000 0.482 209 I N 2.691 123.271 120.570 0.018 0.000 2.352 209 I HA 0.325 4.495 4.170 0.000 0.000 0.290 209 I C 0.040 176.169 176.117 0.020 0.000 1.036 209 I CA -0.146 61.165 61.300 0.019 0.000 1.336 209 I CB 0.615 38.625 38.000 0.017 0.000 1.407 209 I HN 0.260 nan 8.210 nan 0.000 0.497 210 I N 8.622 129.205 120.570 0.021 0.000 2.448 210 I HA 0.320 4.490 4.170 0.000 0.000 0.281 210 I C -2.401 173.725 176.117 0.015 0.000 1.027 210 I CA -2.060 59.252 61.300 0.020 0.000 1.111 210 I CB 1.584 39.597 38.000 0.022 0.000 1.236 210 I HN 0.237 nan 8.210 nan 0.000 0.452 211 P HA 0.215 nan 4.420 nan 0.000 0.266 211 P C -0.517 176.783 177.300 -0.001 0.000 1.195 211 P CA 0.115 63.219 63.100 0.005 0.000 0.768 211 P CB 0.930 32.633 31.700 0.005 0.000 0.838 212 A N 1.845 124.657 122.820 -0.012 0.000 2.546 212 A HA 0.714 5.034 4.320 0.000 0.000 0.293 212 A C -0.788 176.775 177.584 -0.035 0.000 1.183 212 A CA -0.395 51.626 52.037 -0.027 0.000 0.675 212 A CB 0.749 19.724 19.000 -0.042 0.000 1.291 212 A HN 0.343 nan 8.150 nan 0.000 0.437 213 S N -0.986 114.687 115.700 -0.046 0.000 2.690 213 S HA 0.666 5.136 4.470 0.000 0.000 0.291 213 S C 0.641 175.205 174.600 -0.060 0.000 1.138 213 S CA 0.351 58.523 58.200 -0.047 0.000 1.013 213 S CB 1.624 64.796 63.200 -0.046 0.000 1.053 213 S HN 0.999 nan 8.310 nan 0.000 0.539 214 T N -0.132 114.393 114.554 -0.048 0.000 3.105 214 T HA 0.316 4.666 4.350 0.000 0.000 0.257 214 T C 1.224 175.898 174.700 -0.042 0.000 0.949 214 T CA 1.029 63.100 62.100 -0.049 0.000 0.959 214 T CB -0.711 68.142 68.868 -0.025 0.000 1.205 214 T HN 1.199 nan 8.240 nan 0.000 0.496 215 G N 1.216 109.995 108.800 -0.036 0.000 2.233 215 G HA2 -0.249 3.711 3.960 0.000 0.000 0.270 215 G HA3 -0.249 3.711 3.960 0.000 0.000 0.270 215 G C 1.034 175.915 174.900 -0.032 0.000 1.011 215 G CA 0.745 45.825 45.100 -0.033 0.000 0.762 215 G HN 1.022 nan 8.290 nan 0.000 0.511 216 A N -0.418 122.384 122.820 -0.031 0.000 1.903 216 A HA 0.572 4.892 4.320 0.000 0.000 0.213 216 A C 2.696 180.260 177.584 -0.034 0.000 1.185 216 A CA 1.846 53.863 52.037 -0.033 0.000 0.628 216 A CB -0.541 18.437 19.000 -0.037 0.000 0.830 216 A HN 1.618 nan 8.150 nan 0.000 0.446 217 A N -0.306 122.496 122.820 -0.030 0.000 2.067 217 A HA -0.005 4.315 4.320 0.000 0.000 0.217 217 A C 2.005 179.575 177.584 -0.024 0.000 1.156 217 A CA 1.536 53.557 52.037 -0.027 0.000 0.683 217 A CB -0.348 18.638 19.000 -0.022 0.000 0.808 217 A HN 0.505 nan 8.150 nan 0.000 0.455 218 K N -0.161 120.224 120.400 -0.025 0.000 2.211 218 K HA -0.040 4.280 4.320 0.000 0.000 0.203 218 K C 1.856 178.438 176.600 -0.030 0.000 1.050 218 K CA 1.141 57.412 56.287 -0.026 0.000 0.945 218 K CB -0.195 32.290 32.500 -0.026 0.000 0.732 218 K HN 0.392 nan 8.250 nan 0.000 0.451 219 A N 0.050 122.851 122.820 -0.033 0.000 1.997 219 A HA 0.039 4.359 4.320 0.000 0.000 0.212 219 A C 2.018 179.578 177.584 -0.039 0.000 1.178 219 A CA 0.399 52.413 52.037 -0.038 0.000 0.698 219 A CB -0.059 18.919 19.000 -0.035 0.000 0.842 219 A HN 0.117 nan 8.150 nan 0.000 0.458 220 V N 0.204 120.097 119.914 -0.034 0.000 2.515 220 V HA -0.155 3.965 4.120 0.000 0.000 0.250 220 V C 2.696 178.774 176.094 -0.027 0.000 1.058 220 V CA 1.827 64.108 62.300 -0.031 0.000 1.064 220 V CB -1.096 30.708 31.823 -0.031 0.000 0.675 220 V HN 0.594 nan 8.190 nan 0.000 0.461 221 G N -0.455 108.330 108.800 -0.025 0.000 2.443 221 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 221 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 221 G C 1.668 176.553 174.900 -0.025 0.000 1.131 221 G CA 0.568 45.656 45.100 -0.020 0.000 0.775 221 G HN 0.487 nan 8.290 nan 0.000 0.547 222 K N -0.309 120.069 120.400 -0.036 0.000 2.211 222 K HA 0.156 4.476 4.320 0.000 0.000 0.201 222 K C 2.459 179.025 176.600 -0.057 0.000 1.052 222 K CA 0.313 56.571 56.287 -0.048 0.000 0.973 222 K CB 0.123 32.584 32.500 -0.065 0.000 0.766 222 K HN 0.174 nan 8.250 nan 0.000 0.466 223 V N 1.657 121.539 119.914 -0.055 0.000 2.453 223 V HA -0.073 4.047 4.120 0.000 0.000 0.247 223 V C 1.106 177.187 176.094 -0.022 0.000 1.048 223 V CA 1.163 63.434 62.300 -0.048 0.000 1.049 223 V CB -0.158 31.640 31.823 -0.043 0.000 0.672 223 V HN 0.195 nan 8.190 nan 0.000 0.457 224 I N 0.530 121.089 120.570 -0.018 0.000 2.460 224 I HA 0.243 4.413 4.170 0.000 0.000 0.277 224 I C -1.873 174.239 176.117 -0.008 0.000 1.057 224 I CA -1.656 59.639 61.300 -0.009 0.000 1.179 224 I CB 1.614 39.609 38.000 -0.008 0.000 1.329 224 I HN 0.075 nan 8.210 nan 0.000 0.478 225 P HA -0.230 nan 4.420 nan 0.000 0.217 225 P C 1.567 178.866 177.300 -0.001 0.000 1.148 225 P CA 1.149 64.247 63.100 -0.003 0.000 0.828 225 P CB 0.320 32.022 31.700 0.003 0.000 0.783 226 A N -1.253 121.568 122.820 0.001 0.000 2.121 226 A HA -0.082 4.238 4.320 0.000 0.000 0.218 226 A C 1.900 179.486 177.584 0.003 0.000 1.154 226 A CA 1.123 53.161 52.037 0.002 0.000 0.679 226 A CB -1.264 17.738 19.000 0.003 0.000 0.795 226 A HN 0.196 nan 8.150 nan 0.000 0.458 227 L N -0.701 120.522 121.223 0.000 0.000 2.640 227 L HA 0.125 4.465 4.340 0.000 0.000 0.230 227 L C 0.434 177.303 176.870 -0.002 0.000 1.123 227 L CA -0.448 54.392 54.840 0.001 0.000 0.900 227 L CB -0.211 41.847 42.059 -0.001 0.000 1.146 227 L HN 0.231 nan 8.230 nan 0.000 0.484 228 N N 1.355 120.053 118.700 -0.004 0.000 2.411 228 N HA 0.088 4.828 4.740 0.000 0.000 0.265 228 N C 1.190 176.698 175.510 -0.003 0.000 1.266 228 N CA 1.379 54.425 53.050 -0.006 0.000 0.889 228 N CB 0.756 39.239 38.487 -0.007 0.000 1.069 228 N HN 0.331 nan 8.380 nan 0.000 0.476 229 G N 3.332 112.130 108.800 -0.004 0.000 2.179 229 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 229 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 229 G C 0.932 175.833 174.900 0.002 0.000 0.977 229 G CA 0.557 45.656 45.100 -0.002 0.000 0.641 229 G HN 0.631 nan 8.290 nan 0.000 0.533 230 K N -0.693 119.710 120.400 0.004 0.000 2.361 230 K HA 0.436 4.756 4.320 0.000 0.000 0.194 230 K C 0.672 177.278 176.600 0.010 0.000 1.032 230 K CA 0.328 56.621 56.287 0.010 0.000 1.048 230 K CB 0.500 33.008 32.500 0.013 0.000 0.842 230 K HN 0.382 nan 8.250 nan 0.000 0.526 231 L N 0.089 121.314 121.223 0.003 0.000 2.401 231 L HA 0.376 4.716 4.340 0.000 0.000 0.266 231 L C -0.346 176.521 176.870 -0.005 0.000 0.991 231 L CA -0.587 54.253 54.840 -0.000 0.000 0.818 231 L CB 2.353 44.409 42.059 -0.006 0.000 1.321 231 L HN -0.176 nan 8.230 nan 0.000 0.413 232 T N 0.656 115.207 114.554 -0.005 0.000 2.754 232 T HA 0.895 5.245 4.350 0.000 0.000 0.296 232 T C -0.892 173.801 174.700 -0.012 0.000 1.205 232 T CA -0.038 62.056 62.100 -0.010 0.000 1.009 232 T CB 2.195 71.058 68.868 -0.009 0.000 1.368 232 T HN 0.879 nan 8.240 nan 0.000 0.509 233 G N 0.643 109.435 108.800 -0.014 0.000 2.550 233 G HA2 0.638 4.598 3.960 0.000 0.000 0.293 233 G HA3 0.638 4.598 3.960 0.000 0.000 0.293 233 G C -1.428 173.463 174.900 -0.015 0.000 1.402 233 G CA -0.400 44.691 45.100 -0.015 0.000 0.784 233 G HN 0.997 nan 8.290 nan 0.000 0.482 234 M N -1.442 118.151 119.600 -0.013 0.000 2.843 234 M HA 0.917 5.397 4.480 0.000 0.000 0.273 234 M C -0.841 175.456 176.300 -0.006 0.000 1.286 234 M CA -1.152 54.140 55.300 -0.014 0.000 0.807 234 M CB 1.859 34.451 32.600 -0.013 0.000 1.684 234 M HN 1.478 nan 8.290 nan 0.000 0.458 235 A N 0.881 123.696 122.820 -0.009 0.000 2.413 235 A HA 0.915 5.235 4.320 0.000 0.000 0.307 235 A C -1.315 176.273 177.584 0.007 0.000 1.087 235 A CA -0.805 51.235 52.037 0.004 0.000 0.750 235 A CB 1.451 20.434 19.000 -0.028 0.000 1.296 235 A HN 0.817 nan 8.150 nan 0.000 0.423 236 I N 2.405 122.991 120.570 0.027 0.000 2.439 236 I HA 0.321 4.491 4.170 0.000 0.000 0.283 236 I C -0.301 175.844 176.117 0.047 0.000 1.023 236 I CA -0.732 60.583 61.300 0.025 0.000 1.100 236 I CB 1.432 39.441 38.000 0.017 0.000 1.238 236 I HN 0.532 nan 8.210 nan 0.000 0.445 237 R N 5.306 125.829 120.500 0.038 0.000 2.340 237 R HA 0.546 4.886 4.340 0.000 0.000 0.300 237 R C -0.479 175.850 176.300 0.048 0.000 1.069 237 R CA -0.389 55.744 56.100 0.056 0.000 0.984 237 R CB 1.605 31.924 30.300 0.031 0.000 1.003 237 R HN 0.516 nan 8.270 nan 0.000 0.459 238 V N 0.592 120.540 119.914 0.057 0.000 3.001 238 V HA 0.479 4.599 4.120 0.000 0.000 0.314 238 V C -2.177 173.939 176.094 0.037 0.000 1.099 238 V CA -2.254 60.070 62.300 0.040 0.000 0.989 238 V CB 2.354 34.199 31.823 0.036 0.000 1.040 238 V HN 0.410 nan 8.190 nan 0.000 0.434 239 P HA 0.008 nan 4.420 nan 0.000 0.231 239 P C 0.746 178.056 177.300 0.017 0.000 1.158 239 P CA 1.036 64.149 63.100 0.021 0.000 0.763 239 P CB -0.511 31.199 31.700 0.017 0.000 0.805 240 T N -2.490 112.074 114.554 0.017 0.000 2.940 240 T HA 0.095 4.445 4.350 0.000 0.000 0.309 240 T C -1.507 173.193 174.700 -0.001 0.000 1.056 240 T CA -1.405 60.699 62.100 0.006 0.000 1.137 240 T CB 0.447 69.321 68.868 0.010 0.000 0.976 240 T HN 0.039 nan 8.240 nan 0.000 0.547 241 P HA 0.164 nan 4.420 nan 0.000 0.231 241 P C -0.052 177.232 177.300 -0.027 0.000 1.168 241 P CA 0.829 63.919 63.100 -0.018 0.000 0.779 241 P CB 0.167 31.848 31.700 -0.032 0.000 0.844 242 D N -2.074 118.299 120.400 -0.045 0.000 2.683 242 D HA 0.357 4.997 4.640 0.000 0.000 0.246 242 D C -1.602 174.658 176.300 -0.067 0.000 1.238 242 D CA -0.346 53.621 54.000 -0.055 0.000 0.759 242 D CB 1.386 42.156 40.800 -0.051 0.000 1.349 242 D HN -0.245 nan 8.370 nan 0.000 0.426 243 V N 0.543 120.391 119.914 -0.110 0.000 3.313 243 V HA 0.076 4.196 4.120 0.000 0.000 0.477 243 V C -0.474 175.472 176.094 -0.247 0.000 0.682 243 V CA 0.183 62.409 62.300 -0.124 0.000 2.019 243 V CB -1.001 30.841 31.823 0.031 0.000 2.473 243 V HN 0.666 nan 8.190 nan 0.000 0.500 244 S N 2.093 117.479 115.700 -0.524 0.000 2.704 244 S HA 0.922 5.392 4.470 0.000 0.000 0.296 244 S C -0.635 173.660 174.600 -0.508 0.000 1.138 244 S CA -0.342 57.462 58.200 -0.660 0.000 0.875 244 S CB 2.565 65.062 63.200 -1.172 0.000 1.151 244 S HN 1.716 nan 8.310 nan 0.000 0.500 245 V N 1.605 121.336 119.914 -0.305 0.000 2.668 245 V HA 0.541 4.661 4.120 0.000 0.000 0.304 245 V C -1.202 174.839 176.094 -0.089 0.000 1.071 245 V CA -0.483 61.615 62.300 -0.336 0.000 0.894 245 V CB 1.705 32.929 31.823 -0.999 0.000 1.008 245 V HN 0.697 nan 8.190 nan 0.000 0.425 246 V N 5.680 125.587 119.914 -0.012 0.000 2.498 246 V HA 0.412 4.532 4.120 0.000 0.000 0.279 246 V C -0.158 175.853 176.094 -0.138 0.000 1.048 246 V CA -0.084 62.190 62.300 -0.043 0.000 0.967 246 V CB 1.631 33.412 31.823 -0.070 0.000 0.988 246 V HN 0.932 nan 8.190 nan 0.000 0.473 247 D N 4.970 125.306 120.400 -0.107 0.000 2.446 247 D HA 0.291 4.931 4.640 0.000 0.000 0.251 247 D C -1.038 175.207 176.300 -0.093 0.000 1.137 247 D CA -0.433 53.496 54.000 -0.117 0.000 0.890 247 D CB 1.451 42.187 40.800 -0.108 0.000 1.071 247 D HN 0.334 nan 8.370 nan 0.000 0.528 248 L N 3.563 124.727 121.223 -0.098 0.000 2.280 248 L HA 0.505 4.845 4.340 0.000 0.000 0.287 248 L C -0.718 176.080 176.870 -0.119 0.000 1.023 248 L CA -0.091 54.696 54.840 -0.088 0.000 0.819 248 L CB 1.611 43.628 42.059 -0.071 0.000 1.212 248 L HN 0.163 nan 8.230 nan 0.000 0.420 249 T N 5.008 119.486 114.554 -0.126 0.000 2.756 249 T HA 0.555 4.905 4.350 0.000 0.000 0.290 249 T C -0.494 174.110 174.700 -0.160 0.000 0.985 249 T CA -0.376 61.596 62.100 -0.215 0.000 0.955 249 T CB 0.134 68.872 68.868 -0.217 0.000 0.930 249 T HN 0.801 nan 8.240 nan 0.000 0.451 250 C N 2.217 121.401 119.300 -0.193 0.000 2.898 250 C HA 0.811 5.271 4.460 0.000 0.000 0.304 250 C C -0.513 174.521 174.990 0.074 0.000 1.237 250 C CA -1.525 57.477 59.018 -0.027 0.000 1.529 250 C CB 1.043 28.780 27.740 -0.006 0.000 2.021 250 C HN 0.890 nan 8.230 nan 0.000 0.474 251 K N 1.713 122.248 120.400 0.225 0.000 2.201 251 K HA 0.717 5.037 4.320 0.000 0.000 0.278 251 K C -0.934 175.746 176.600 0.134 0.000 1.027 251 K CA -0.384 56.063 56.287 0.267 0.000 0.909 251 K CB 0.550 33.184 32.500 0.223 0.000 1.062 251 K HN 0.777 nan 8.250 nan 0.000 0.465 252 L N 3.799 125.090 121.223 0.112 0.000 2.343 252 L HA 0.382 4.722 4.340 0.000 0.000 0.275 252 L C 1.098 178.019 176.870 0.086 0.000 1.056 252 L CA -0.600 54.294 54.840 0.091 0.000 0.804 252 L CB 1.706 43.800 42.059 0.058 0.000 1.203 252 L HN 0.870 nan 8.230 nan 0.000 0.440 253 A N 2.493 125.369 122.820 0.093 0.000 1.929 253 A HA -0.042 4.278 4.320 0.000 0.000 0.216 253 A C 0.981 178.612 177.584 0.078 0.000 1.176 253 A CA 1.043 53.124 52.037 0.074 0.000 0.628 253 A CB -0.005 19.035 19.000 0.065 0.000 0.816 253 A HN 0.696 nan 8.150 nan 0.000 0.444 254 K N 0.913 121.382 120.400 0.115 0.000 2.323 254 K HA 0.396 4.716 4.320 0.000 0.000 0.259 254 K C -3.012 173.653 176.600 0.108 0.000 0.947 254 K CA -2.606 53.754 56.287 0.121 0.000 0.819 254 K CB 1.657 34.255 32.500 0.164 0.000 1.109 254 K HN -0.016 nan 8.250 nan 0.000 0.429 255 P HA 0.041 nan 4.420 nan 0.000 0.266 255 P C -1.353 175.929 177.300 -0.029 0.000 1.195 255 P CA -0.093 63.014 63.100 0.011 0.000 0.768 255 P CB 1.019 32.729 31.700 0.016 0.000 0.838 256 A N 1.923 124.657 122.820 -0.144 0.000 2.540 256 A HA 0.547 4.867 4.320 0.000 0.000 0.297 256 A C -0.029 177.416 177.584 -0.232 0.000 1.056 256 A CA -0.511 51.356 52.037 -0.283 0.000 0.700 256 A CB 0.944 19.415 19.000 -0.881 0.000 1.280 256 A HN 0.552 nan 8.150 nan 0.000 0.398 257 S N 1.705 117.311 115.700 -0.157 0.000 2.645 257 S HA 0.492 4.962 4.470 0.000 0.000 0.266 257 S C 1.071 175.598 174.600 -0.122 0.000 1.258 257 S CA -0.591 57.546 58.200 -0.105 0.000 0.990 257 S CB 0.334 63.505 63.200 -0.048 0.000 0.967 257 S HN 0.571 nan 8.310 nan 0.000 0.556 258 I N 0.740 121.262 120.570 -0.079 0.000 2.286 258 I HA -0.111 4.059 4.170 0.000 0.000 0.248 258 I C 2.638 178.759 176.117 0.006 0.000 1.115 258 I CA 1.648 62.917 61.300 -0.053 0.000 1.392 258 I CB -1.631 36.340 38.000 -0.048 0.000 1.065 258 I HN 0.843 nan 8.210 nan 0.000 0.418 259 E N 1.497 121.703 120.200 0.010 0.000 2.051 259 E HA -0.225 4.125 4.350 0.000 0.000 0.192 259 E C 2.064 178.737 176.600 0.121 0.000 0.991 259 E CA 1.597 58.040 56.400 0.072 0.000 0.799 259 E CB -0.073 29.650 29.700 0.039 0.000 0.748 259 E HN 0.476 nan 8.360 nan 0.000 0.449 260 E N -0.306 119.928 120.200 0.057 0.000 2.106 260 E HA -0.132 4.218 4.350 0.000 0.000 0.192 260 E C 2.221 178.919 176.600 0.163 0.000 0.984 260 E CA 1.124 57.582 56.400 0.097 0.000 0.806 260 E CB -0.138 29.602 29.700 0.066 0.000 0.750 260 E HN 0.353 nan 8.360 nan 0.000 0.458 261 I N 0.354 120.932 120.570 0.014 0.000 2.179 261 I HA -0.294 3.876 4.170 0.000 0.000 0.242 261 I C 2.417 178.623 176.117 0.148 0.000 1.088 261 I CA 1.154 62.495 61.300 0.067 0.000 1.357 261 I CB -0.281 37.663 38.000 -0.094 0.000 1.051 261 I HN 0.157 nan 8.210 nan 0.000 0.409 262 Y N 1.714 122.014 120.300 -0.000 0.000 2.165 262 Y HA -0.309 4.241 4.550 0.000 0.000 0.286 262 Y C 2.649 178.502 175.900 -0.078 0.000 1.155 262 Y CA 1.620 59.701 58.100 -0.032 0.000 1.164 262 Y CB -0.251 38.188 38.460 -0.035 0.000 0.978 262 Y HN 0.154 nan 8.280 nan 0.000 0.513 263 Q N 0.274 120.012 119.800 -0.104 0.000 2.124 263 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 263 Q C 2.575 178.471 176.000 -0.174 0.000 0.977 263 Q CA 1.460 57.144 55.803 -0.199 0.000 0.850 263 Q CB -0.877 27.849 28.738 -0.020 0.000 0.901 263 Q HN 0.644 nan 8.270 nan 0.000 0.429 264 A N 0.236 123.038 122.820 -0.029 0.000 1.902 264 A HA -0.121 4.199 4.320 0.000 0.000 0.217 264 A C 2.443 179.979 177.584 -0.080 0.000 1.181 264 A CA 1.537 53.560 52.037 -0.023 0.000 0.623 264 A CB -0.668 18.385 19.000 0.089 0.000 0.818 264 A HN 0.210 nan 8.150 nan 0.000 0.443 265 V N 0.156 120.015 119.914 -0.092 0.000 2.343 265 V HA -0.270 3.850 4.120 0.000 0.000 0.247 265 V C 2.523 178.487 176.094 -0.216 0.000 1.051 265 V CA 2.395 64.635 62.300 -0.101 0.000 1.036 265 V CB -0.656 31.139 31.823 -0.046 0.000 0.654 265 V HN 0.673 nan 8.190 nan 0.000 0.451 266 K N -0.199 119.886 120.400 -0.525 0.000 2.032 266 K HA -0.212 4.108 4.320 0.000 0.000 0.209 266 K C 2.227 178.657 176.600 -0.283 0.000 1.048 266 K CA 1.631 57.470 56.287 -0.747 0.000 0.927 266 K CB -0.101 31.769 32.500 -1.049 0.000 0.712 266 K HN 0.407 nan 8.250 nan 0.000 0.441 267 E N 0.067 120.144 120.200 -0.204 0.000 2.077 267 E HA -0.172 4.178 4.350 0.000 0.000 0.193 267 E C 1.952 178.524 176.600 -0.046 0.000 0.989 267 E CA 1.189 57.530 56.400 -0.099 0.000 0.800 267 E CB -0.171 29.476 29.700 -0.088 0.000 0.746 267 E HN 0.433 nan 8.360 nan 0.000 0.452 268 A N 1.003 123.797 122.820 -0.043 0.000 1.930 268 A HA -0.114 4.206 4.320 0.000 0.000 0.217 268 A C 2.474 180.083 177.584 0.041 0.000 1.175 268 A CA 1.578 53.612 52.037 -0.005 0.000 0.627 268 A CB -0.384 18.612 19.000 -0.006 0.000 0.815 268 A HN 0.151 nan 8.150 nan 0.000 0.443 269 S N 0.237 115.982 115.700 0.075 0.000 2.399 269 S HA -0.139 4.331 4.470 0.000 0.000 0.231 269 S C 1.514 176.212 174.600 0.163 0.000 1.022 269 S CA 1.573 59.877 58.200 0.173 0.000 0.983 269 S CB -0.465 62.934 63.200 0.331 0.000 0.803 269 S HN 0.780 nan 8.310 nan 0.000 0.480 270 N N 0.231 119.002 118.700 0.118 0.000 2.412 270 N HA 0.174 4.914 4.740 0.000 0.000 0.184 270 N C 1.107 176.650 175.510 0.056 0.000 1.101 270 N CA 0.293 53.401 53.050 0.096 0.000 0.881 270 N CB 0.363 38.898 38.487 0.080 0.000 0.969 270 N HN 0.361 nan 8.380 nan 0.000 0.459 271 G N 1.137 109.962 108.800 0.041 0.000 2.851 271 G HA2 0.105 4.065 3.960 0.000 0.000 0.208 271 G HA3 0.105 4.065 3.960 0.000 0.000 0.208 271 G C -1.441 173.471 174.900 0.021 0.000 1.894 271 G CA -0.094 45.020 45.100 0.022 0.000 0.732 271 G HN -0.056 nan 8.290 nan 0.000 0.802 272 P HA 0.025 nan 4.420 nan 0.000 0.222 272 P C 1.007 178.312 177.300 0.008 0.000 1.147 272 P CA 1.126 64.229 63.100 0.004 0.000 0.790 272 P CB 0.163 31.861 31.700 -0.004 0.000 0.780 273 M N -0.797 118.817 119.600 0.024 0.000 2.771 273 M HA 0.174 4.654 4.480 0.000 0.000 0.341 273 M C 0.420 176.761 176.300 0.067 0.000 1.226 273 M CA -0.426 54.895 55.300 0.036 0.000 0.955 273 M CB 0.342 32.969 32.600 0.045 0.000 1.318 273 M HN -0.213 nan 8.290 nan 0.000 0.514 274 K N 0.491 120.924 120.400 0.055 0.000 2.451 274 K HA 0.208 4.528 4.320 0.000 0.000 0.280 274 K C 1.200 177.814 176.600 0.023 0.000 1.020 274 K CA 1.282 57.611 56.287 0.071 0.000 1.008 274 K CB 0.377 32.907 32.500 0.049 0.000 0.917 274 K HN 0.509 nan 8.250 nan 0.000 0.478 275 G N 3.425 112.234 108.800 0.016 0.000 2.212 275 G HA2 -0.286 3.674 3.960 0.000 0.000 0.266 275 G HA3 -0.286 3.674 3.960 0.000 0.000 0.266 275 G C 0.634 175.381 174.900 -0.255 0.000 0.978 275 G CA 0.649 45.589 45.100 -0.267 0.000 0.632 275 G HN 0.629 nan 8.290 nan 0.000 0.537 276 I N -1.041 119.543 120.570 0.023 0.000 3.132 276 I HA 0.441 4.611 4.170 0.000 0.000 0.255 276 I C 1.153 177.415 176.117 0.242 0.000 1.118 276 I CA 0.259 61.606 61.300 0.078 0.000 1.463 276 I CB 0.031 38.048 38.000 0.028 0.000 1.356 276 I HN 0.227 nan 8.210 nan 0.000 0.463 277 M N 1.050 120.792 119.600 0.236 0.000 2.264 277 M HA 0.554 5.034 4.480 0.000 0.000 0.352 277 M C -0.162 176.299 176.300 0.269 0.000 1.173 277 M CA -0.135 55.299 55.300 0.223 0.000 1.075 277 M CB 1.206 33.888 32.600 0.137 0.000 1.621 277 M HN 0.122 nan 8.290 nan 0.000 0.457 278 G N 3.035 111.901 108.800 0.110 0.000 2.818 278 G HA2 0.779 4.739 3.960 0.000 0.000 0.286 278 G HA3 0.779 4.739 3.960 0.000 0.000 0.286 278 G C -2.113 172.820 174.900 0.054 0.000 1.364 278 G CA -0.614 44.380 45.100 -0.176 0.000 0.938 278 G HN 0.846 nan 8.290 nan 0.000 0.490 279 Y N -2.678 117.580 120.300 -0.070 0.000 2.592 279 Y HA 0.808 5.358 4.550 0.000 0.000 0.334 279 Y C -0.686 175.289 175.900 0.124 0.000 1.136 279 Y CA -1.210 56.935 58.100 0.075 0.000 1.042 279 Y CB 1.669 40.176 38.460 0.079 0.000 1.325 279 Y HN 0.757 nan 8.280 nan 0.000 0.457 280 T N 0.230 114.988 114.554 0.339 0.000 2.894 280 T HA 0.540 4.890 4.350 0.000 0.000 0.309 280 T C -0.610 174.243 174.700 0.254 0.000 1.208 280 T CA -0.452 61.789 62.100 0.235 0.000 1.016 280 T CB 1.595 70.560 68.868 0.161 0.000 1.192 280 T HN 0.744 nan 8.240 nan 0.000 0.491 281 S N 2.058 117.850 115.700 0.154 0.000 2.730 281 S HA 0.298 4.768 4.470 0.000 0.000 0.244 281 S C -0.387 174.231 174.600 0.031 0.000 1.022 281 S CA -0.407 57.822 58.200 0.047 0.000 1.014 281 S CB 0.182 63.375 63.200 -0.012 0.000 0.963 281 S HN 0.660 nan 8.310 nan 0.000 0.540 282 D N 1.931 122.355 120.400 0.041 0.000 2.340 282 D HA 0.250 4.890 4.640 0.000 0.000 0.251 282 D C -0.370 175.944 176.300 0.023 0.000 1.080 282 D CA -0.410 53.594 54.000 0.008 0.000 0.971 282 D CB 0.510 41.291 40.800 -0.032 0.000 1.137 282 D HN -0.099 nan 8.370 nan 0.000 0.475 283 D N 0.747 121.149 120.400 0.003 0.000 2.801 283 D HA 0.085 4.725 4.640 0.000 0.000 0.232 283 D C 0.052 176.349 176.300 -0.006 0.000 1.128 283 D CA -0.102 53.909 54.000 0.018 0.000 1.003 283 D CB -0.394 40.411 40.800 0.007 0.000 1.110 283 D HN 0.103 nan 8.370 nan 0.000 0.477 284 V N -1.055 118.856 119.914 -0.006 0.000 3.003 284 V HA 0.542 4.662 4.120 0.000 0.000 0.305 284 V C 0.684 176.713 176.094 -0.108 0.000 1.078 284 V CA -0.693 61.530 62.300 -0.129 0.000 1.083 284 V CB 1.266 32.955 31.823 -0.224 0.000 1.039 284 V HN 0.087 nan 8.190 nan 0.000 0.481 285 V N 0.092 119.852 119.914 -0.255 0.000 3.158 285 V HA 0.647 4.767 4.120 0.000 0.000 0.311 285 V C 1.365 177.167 176.094 -0.487 0.000 1.181 285 V CA 0.038 62.196 62.300 -0.238 0.000 1.054 285 V CB 0.890 32.667 31.823 -0.075 0.000 1.085 285 V HN 1.251 nan 8.190 nan 0.000 0.446 286 S N 0.262 115.753 115.700 -0.349 0.000 2.374 286 S HA -0.246 4.224 4.470 0.000 0.000 0.227 286 S C 1.788 176.313 174.600 -0.125 0.000 1.037 286 S CA 2.313 60.367 58.200 -0.245 0.000 1.024 286 S CB -1.489 61.783 63.200 0.120 0.000 0.861 286 S HN 1.597 nan 8.310 nan 0.000 0.456 287 T N -0.250 114.228 114.554 -0.127 0.000 2.929 287 T HA -0.083 4.267 4.350 0.000 0.000 0.271 287 T C 1.182 175.773 174.700 -0.181 0.000 1.085 287 T CA 1.300 63.330 62.100 -0.117 0.000 1.125 287 T CB -0.678 68.130 68.868 -0.100 0.000 0.874 287 T HN 0.336 nan 8.240 nan 0.000 0.494 288 D N 0.637 120.843 120.400 -0.323 0.000 2.350 288 D HA 0.022 4.662 4.640 0.000 0.000 0.216 288 D C 0.691 176.594 176.300 -0.662 0.000 0.968 288 D CA 0.685 54.374 54.000 -0.518 0.000 0.894 288 D CB -0.246 40.130 40.800 -0.706 0.000 0.909 288 D HN 0.526 nan 8.370 nan 0.000 0.520 289 F N 0.164 119.984 119.950 -0.218 0.000 2.653 289 F HA 0.285 4.812 4.527 0.000 0.000 0.304 289 F C 0.943 176.723 175.800 -0.033 0.000 1.092 289 F CA -0.525 57.401 58.000 -0.122 0.000 1.279 289 F CB 0.147 39.067 39.000 -0.134 0.000 1.044 289 F HN -0.249 nan 8.300 nan 0.000 0.564 290 I N 1.049 121.657 120.570 0.063 0.000 2.664 290 I HA 0.156 4.326 4.170 0.000 0.000 0.284 290 I C 1.396 177.589 176.117 0.126 0.000 1.154 290 I CA 0.903 62.249 61.300 0.076 0.000 1.402 290 I CB -0.208 37.773 38.000 -0.031 0.000 1.395 290 I HN 0.485 nan 8.210 nan 0.000 0.545 291 G N 4.039 112.977 108.800 0.230 0.000 2.195 291 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 291 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 291 G C 0.489 175.470 174.900 0.134 0.000 0.984 291 G CA -0.093 45.115 45.100 0.180 0.000 0.633 291 G HN 0.680 nan 8.290 nan 0.000 0.525 292 C N 1.781 121.189 119.300 0.181 0.000 2.633 292 C HA 0.502 4.962 4.460 0.000 0.000 0.415 292 C C 1.948 177.066 174.990 0.214 0.000 1.393 292 C CA 0.877 60.038 59.018 0.237 0.000 1.700 292 C CB -0.088 27.874 27.740 0.370 0.000 2.541 292 C HN 0.503 nan 8.230 nan 0.000 0.603 293 K N 3.434 123.932 120.400 0.165 0.000 2.426 293 K HA 0.063 4.383 4.320 0.000 0.000 0.193 293 K C -0.177 176.425 176.600 0.003 0.000 1.028 293 K CA 0.380 56.687 56.287 0.034 0.000 1.047 293 K CB 0.116 32.569 32.500 -0.079 0.000 0.821 293 K HN 0.724 nan 8.250 nan 0.000 0.513 294 Y N 0.492 120.844 120.300 0.086 0.000 2.379 294 Y HA -0.063 4.487 4.550 0.000 0.000 0.337 294 Y C 1.780 177.737 175.900 0.095 0.000 1.238 294 Y CA 0.077 58.226 58.100 0.082 0.000 1.405 294 Y CB 1.045 39.562 38.460 0.097 0.000 1.310 294 Y HN -0.102 nan 8.280 nan 0.000 0.569 295 S N -0.018 115.813 115.700 0.219 0.000 2.414 295 S HA -0.035 4.435 4.470 0.000 0.000 0.227 295 S C 0.274 174.959 174.600 0.142 0.000 1.022 295 S CA 0.751 59.040 58.200 0.149 0.000 0.958 295 S CB 0.063 63.308 63.200 0.075 0.000 0.797 295 S HN 0.498 nan 8.310 nan 0.000 0.493 296 S N 0.056 115.858 115.700 0.170 0.000 2.592 296 S HA 0.574 5.044 4.470 0.000 0.000 0.275 296 S C -1.859 172.807 174.600 0.111 0.000 1.169 296 S CA -0.655 57.607 58.200 0.104 0.000 0.958 296 S CB 0.487 63.714 63.200 0.044 0.000 1.095 296 S HN 0.114 nan 8.310 nan 0.000 0.471 297 I N 4.470 125.086 120.570 0.077 0.000 2.448 297 I HA 0.410 4.580 4.170 0.000 0.000 0.281 297 I C -0.366 175.834 176.117 0.138 0.000 1.027 297 I CA -0.471 60.872 61.300 0.071 0.000 1.111 297 I CB 1.592 39.619 38.000 0.044 0.000 1.236 297 I HN 0.541 nan 8.210 nan 0.000 0.452 298 L N 5.791 127.116 121.223 0.169 0.000 2.513 298 L HA 0.171 4.511 4.340 0.000 0.000 0.272 298 L C 0.215 177.245 176.870 0.265 0.000 1.187 298 L CA 0.704 55.657 54.840 0.188 0.000 0.895 298 L CB 0.177 42.360 42.059 0.206 0.000 1.147 298 L HN 0.515 nan 8.230 nan 0.000 0.483 299 D N 4.750 125.285 120.400 0.225 0.000 2.479 299 D HA 0.051 4.691 4.640 0.000 0.000 0.218 299 D C 0.865 177.264 176.300 0.164 0.000 1.131 299 D CA -0.076 54.089 54.000 0.275 0.000 0.916 299 D CB 0.823 41.827 40.800 0.340 0.000 1.022 299 D HN 0.661 nan 8.370 nan 0.000 0.515 300 K N 3.163 123.653 120.400 0.150 0.000 2.032 300 K HA -0.181 4.139 4.320 0.000 0.000 0.209 300 K C 1.089 177.683 176.600 -0.009 0.000 1.048 300 K CA 1.120 57.424 56.287 0.028 0.000 0.927 300 K CB 0.226 32.612 32.500 -0.190 0.000 0.712 300 K HN 0.241 nan 8.250 nan 0.000 0.441 301 N N 0.414 119.121 118.700 0.011 0.000 2.309 301 N HA -0.120 4.620 4.740 0.000 0.000 0.182 301 N C 1.364 176.889 175.510 0.025 0.000 1.018 301 N CA 1.213 54.267 53.050 0.007 0.000 0.876 301 N CB -0.165 38.336 38.487 0.023 0.000 0.972 301 N HN 0.310 nan 8.380 nan 0.000 0.434 302 A N -0.035 122.818 122.820 0.054 0.000 2.132 302 A HA 0.099 4.419 4.320 0.000 0.000 0.213 302 A C 0.979 178.559 177.584 -0.007 0.000 1.154 302 A CA -0.144 51.916 52.037 0.038 0.000 0.753 302 A CB -0.173 18.868 19.000 0.070 0.000 0.826 302 A HN 0.269 nan 8.150 nan 0.000 0.469 303 C N 0.108 119.402 119.300 -0.010 0.000 2.657 303 C HA 0.484 4.944 4.460 0.000 0.000 0.420 303 C C 0.403 175.366 174.990 -0.045 0.000 1.323 303 C CA 0.121 59.118 59.018 -0.036 0.000 1.894 303 C CB -0.956 26.770 27.740 -0.024 0.000 2.681 303 C HN 0.562 nan 8.230 nan 0.000 0.613 304 I N 2.099 122.630 120.570 -0.065 0.000 2.686 304 I HA 0.672 4.842 4.170 0.000 0.000 0.295 304 I C -0.460 175.606 176.117 -0.085 0.000 1.114 304 I CA -0.178 61.084 61.300 -0.063 0.000 1.038 304 I CB 1.478 39.446 38.000 -0.053 0.000 1.238 304 I HN 0.721 nan 8.210 nan 0.000 0.420 305 A N 6.032 128.813 122.820 -0.065 0.000 2.343 305 A HA 0.500 4.820 4.320 0.000 0.000 0.316 305 A C -0.118 177.454 177.584 -0.019 0.000 1.104 305 A CA -0.552 51.448 52.037 -0.063 0.000 0.768 305 A CB 1.548 20.514 19.000 -0.056 0.000 1.213 305 A HN 0.854 nan 8.150 nan 0.000 0.456 306 L N 2.152 123.385 121.223 0.018 0.000 2.068 306 L HA 0.131 4.471 4.340 0.000 0.000 0.204 306 L C 0.663 177.575 176.870 0.071 0.000 1.076 306 L CA 2.398 57.287 54.840 0.082 0.000 0.753 306 L CB -0.440 41.748 42.059 0.216 0.000 0.910 306 L HN 0.971 nan 8.230 nan 0.000 0.439 307 N N -3.160 115.591 118.700 0.084 0.000 3.316 307 N HA 0.158 4.898 4.740 0.000 0.000 0.300 307 N C -0.023 175.506 175.510 0.032 0.000 1.567 307 N CA -0.008 53.073 53.050 0.052 0.000 0.821 307 N CB -0.284 38.237 38.487 0.057 0.000 1.748 307 N HN -0.045 nan 8.380 nan 0.000 0.603 308 D N -1.523 118.886 120.400 0.016 0.000 2.350 308 D HA -0.067 4.573 4.640 0.000 0.000 0.216 308 D C 0.520 176.814 176.300 -0.010 0.000 0.968 308 D CA 1.319 55.313 54.000 -0.010 0.000 0.894 308 D CB -0.372 40.423 40.800 -0.009 0.000 0.909 308 D HN 0.489 nan 8.370 nan 0.000 0.520 309 S N -2.053 113.670 115.700 0.040 0.000 2.900 309 S HA 0.262 4.732 4.470 0.000 0.000 0.253 309 S C -0.332 174.370 174.600 0.171 0.000 1.029 309 S CA -0.938 57.300 58.200 0.063 0.000 1.096 309 S CB -0.391 62.843 63.200 0.056 0.000 1.067 309 S HN 0.091 nan 8.310 nan 0.000 0.610 310 F N 3.038 122.963 119.950 -0.041 0.000 2.577 310 F HA 0.660 5.187 4.527 0.000 0.000 0.344 310 F C -0.776 175.000 175.800 -0.040 0.000 1.145 310 F CA -1.242 56.738 58.000 -0.034 0.000 0.996 310 F CB 1.887 40.872 39.000 -0.025 0.000 1.248 310 F HN 0.169 nan 8.300 nan 0.000 0.447 311 V N 2.521 122.222 119.914 -0.355 0.000 2.962 311 V HA 0.652 4.772 4.120 0.000 0.000 0.313 311 V C -1.250 174.626 176.094 -0.365 0.000 1.099 311 V CA -1.094 61.027 62.300 -0.297 0.000 0.971 311 V CB 1.985 33.702 31.823 -0.176 0.000 1.028 311 V HN 0.699 nan 8.190 nan 0.000 0.430 312 K N 3.305 123.548 120.400 -0.262 0.000 2.425 312 K HA 0.694 5.014 4.320 0.000 0.000 0.259 312 K C -1.548 174.968 176.600 -0.139 0.000 0.978 312 K CA -0.660 55.500 56.287 -0.212 0.000 0.883 312 K CB 1.342 33.727 32.500 -0.193 0.000 1.110 312 K HN 0.858 nan 8.250 nan 0.000 0.436 313 L N 5.225 126.376 121.223 -0.120 0.000 2.317 313 L HA 0.521 4.861 4.340 0.000 0.000 0.281 313 L C -0.357 176.455 176.870 -0.098 0.000 1.024 313 L CA -1.184 53.605 54.840 -0.084 0.000 0.810 313 L CB 1.499 43.523 42.059 -0.058 0.000 1.240 313 L HN 0.487 nan 8.230 nan 0.000 0.427 314 I N 2.068 122.581 120.570 -0.095 0.000 2.389 314 I HA 0.357 4.527 4.170 0.000 0.000 0.288 314 I C -0.153 175.862 176.117 -0.171 0.000 0.999 314 I CA -0.027 61.170 61.300 -0.171 0.000 1.129 314 I CB 1.565 39.454 38.000 -0.186 0.000 1.288 314 I HN 0.515 nan 8.210 nan 0.000 0.444 315 S N 6.039 121.599 115.700 -0.233 0.000 2.594 315 S HA 0.577 5.047 4.470 0.000 0.000 0.296 315 S C -1.244 173.233 174.600 -0.204 0.000 1.124 315 S CA -0.493 57.616 58.200 -0.151 0.000 1.011 315 S CB 0.815 63.983 63.200 -0.053 0.000 1.016 315 S HN 0.402 nan 8.310 nan 0.000 0.485 316 W N 4.008 125.203 121.300 -0.175 0.000 2.283 316 W HA 0.598 5.258 4.660 -0.000 0.000 0.341 316 W C -0.450 176.015 176.519 -0.090 0.000 1.206 316 W CA -0.223 56.922 57.345 -0.333 0.000 1.294 316 W CB 0.743 29.511 29.460 -1.154 0.000 1.154 316 W HN 0.660 nan 8.180 nan 0.000 0.613 317 Y N -0.606 119.691 120.300 -0.006 0.000 2.436 317 Y HA 0.248 4.798 4.550 0.000 0.000 0.327 317 Y C -1.081 174.861 175.900 0.070 0.000 1.138 317 Y CA -2.357 55.757 58.100 0.024 0.000 1.042 317 Y CB 0.396 38.876 38.460 0.034 0.000 1.302 317 Y HN 0.321 nan 8.280 nan 0.000 0.439 318 D N 3.149 123.636 120.400 0.145 0.000 2.359 318 D HA 0.038 4.678 4.640 0.000 0.000 0.250 318 D C 0.629 177.001 176.300 0.120 0.000 1.264 318 D CA 0.366 54.427 54.000 0.101 0.000 0.911 318 D CB 0.313 41.227 40.800 0.191 0.000 1.056 318 D HN 0.893 nan 8.370 nan 0.000 0.499 319 N N 2.727 121.407 118.700 -0.034 0.000 2.364 319 N HA -0.185 4.555 4.740 0.000 0.000 0.183 319 N C 1.055 176.652 175.510 0.146 0.000 1.022 319 N CA 1.015 54.117 53.050 0.087 0.000 0.883 319 N CB 0.145 38.569 38.487 -0.104 0.000 0.965 319 N HN 0.462 nan 8.380 nan 0.000 0.438 320 E N 0.184 120.461 120.200 0.129 0.000 2.045 320 E HA 0.075 4.425 4.350 0.000 0.000 0.190 320 E C 1.695 178.357 176.600 0.104 0.000 0.968 320 E CA 0.817 57.297 56.400 0.132 0.000 0.813 320 E CB 0.023 29.833 29.700 0.183 0.000 0.780 320 E HN 0.262 nan 8.360 nan 0.000 0.455 321 S N 0.379 116.124 115.700 0.076 0.000 2.371 321 S HA -0.070 4.400 4.470 0.000 0.000 0.224 321 S C 1.960 176.605 174.600 0.074 0.000 1.029 321 S CA 0.994 59.199 58.200 0.009 0.000 0.978 321 S CB -0.371 62.839 63.200 0.016 0.000 0.833 321 S HN 0.417 nan 8.310 nan 0.000 0.466 322 G N 0.043 108.931 108.800 0.147 0.000 2.421 322 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 322 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 322 G C 1.283 176.265 174.900 0.136 0.000 1.171 322 G CA 0.808 45.999 45.100 0.152 0.000 0.775 322 G HN 0.525 nan 8.290 nan 0.000 0.543 323 Y N 1.972 122.319 120.300 0.078 0.000 2.181 323 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 323 Y C 3.146 179.061 175.900 0.025 0.000 1.146 323 Y CA 1.889 60.023 58.100 0.057 0.000 1.164 323 Y CB -0.158 38.350 38.460 0.081 0.000 0.982 323 Y HN 0.226 nan 8.280 nan 0.000 0.515 324 S N 0.400 116.171 115.700 0.118 0.000 2.382 324 S HA -0.197 4.273 4.470 0.000 0.000 0.228 324 S C 1.767 176.328 174.600 -0.065 0.000 1.027 324 S CA 1.305 59.518 58.200 0.022 0.000 0.991 324 S CB -0.377 62.845 63.200 0.037 0.000 0.823 324 S HN 0.568 nan 8.310 nan 0.000 0.469 325 N N 0.778 119.445 118.700 -0.055 0.000 2.188 325 N HA 0.007 4.747 4.740 0.000 0.000 0.184 325 N C 1.765 177.208 175.510 -0.111 0.000 1.018 325 N CA 0.647 53.654 53.050 -0.072 0.000 0.858 325 N CB -0.067 38.385 38.487 -0.058 0.000 0.989 325 N HN 0.208 nan 8.380 nan 0.000 0.426 326 R N 1.288 121.696 120.500 -0.153 0.000 2.092 326 R HA -0.007 4.333 4.340 0.000 0.000 0.231 326 R C 2.245 178.398 176.300 -0.245 0.000 1.119 326 R CA 0.340 56.322 56.100 -0.197 0.000 0.970 326 R CB -1.106 29.061 30.300 -0.222 0.000 0.864 326 R HN 0.293 nan 8.270 nan 0.000 0.440 327 L N 0.611 121.634 121.223 -0.333 0.000 2.046 327 L HA -0.142 4.198 4.340 0.000 0.000 0.208 327 L C 2.091 178.871 176.870 -0.150 0.000 1.077 327 L CA 1.048 55.723 54.840 -0.275 0.000 0.747 327 L CB -0.104 41.786 42.059 -0.281 0.000 0.896 327 L HN -0.114 nan 8.230 nan 0.000 0.432 328 V N -0.201 119.644 119.914 -0.116 0.000 2.358 328 V HA -0.287 3.833 4.120 0.000 0.000 0.246 328 V C 2.158 178.212 176.094 -0.067 0.000 1.047 328 V CA 1.920 64.176 62.300 -0.074 0.000 1.035 328 V CB -0.727 31.065 31.823 -0.051 0.000 0.658 328 V HN 0.472 nan 8.190 nan 0.000 0.452 329 D N 0.007 120.359 120.400 -0.079 0.000 2.116 329 D HA -0.187 4.453 4.640 0.000 0.000 0.193 329 D C 1.950 178.224 176.300 -0.042 0.000 0.998 329 D CA 1.345 55.308 54.000 -0.062 0.000 0.836 329 D CB -0.344 40.405 40.800 -0.086 0.000 0.951 329 D HN 0.340 nan 8.370 nan 0.000 0.449 330 L N 0.606 121.782 121.223 -0.080 0.000 2.056 330 L HA -0.038 4.302 4.340 0.000 0.000 0.207 330 L C 2.097 178.936 176.870 -0.052 0.000 1.078 330 L CA 1.683 56.480 54.840 -0.070 0.000 0.749 330 L CB -0.756 41.233 42.059 -0.116 0.000 0.901 330 L HN -0.018 nan 8.230 nan 0.000 0.433 331 A N -1.175 121.602 122.820 -0.072 0.000 1.877 331 A HA -0.150 4.170 4.320 0.000 0.000 0.216 331 A C 2.258 179.810 177.584 -0.054 0.000 1.186 331 A CA 1.989 53.980 52.037 -0.077 0.000 0.620 331 A CB -1.109 17.844 19.000 -0.077 0.000 0.822 331 A HN 0.283 nan 8.150 nan 0.000 0.443 332 V N -1.373 118.525 119.914 -0.027 0.000 2.332 332 V HA -0.297 3.823 4.120 0.000 0.000 0.248 332 V C 2.362 178.456 176.094 0.000 0.000 1.055 332 V CA 2.218 64.510 62.300 -0.013 0.000 1.038 332 V CB -1.034 30.787 31.823 -0.002 0.000 0.651 332 V HN 0.716 nan 8.190 nan 0.000 0.450 333 Y N 0.579 120.824 120.300 -0.092 0.000 2.145 333 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 333 Y C 2.414 178.259 175.900 -0.091 0.000 1.145 333 Y CA 1.844 59.890 58.100 -0.089 0.000 1.148 333 Y CB -0.381 38.012 38.460 -0.112 0.000 0.981 333 Y HN 0.023 nan 8.280 nan 0.000 0.507 334 V N 0.571 120.395 119.914 -0.150 0.000 2.282 334 V HA -0.391 3.729 4.120 0.000 0.000 0.249 334 V C 2.681 178.694 176.094 -0.134 0.000 1.057 334 V CA 2.022 64.182 62.300 -0.233 0.000 1.032 334 V CB -1.615 30.047 31.823 -0.268 0.000 0.645 334 V HN 0.591 nan 8.190 nan 0.000 0.447 335 A N 0.505 123.259 122.820 -0.110 0.000 1.933 335 A HA -0.218 4.102 4.320 0.000 0.000 0.218 335 A C 2.520 180.047 177.584 -0.096 0.000 1.175 335 A CA 2.290 54.280 52.037 -0.077 0.000 0.628 335 A CB -0.739 18.226 19.000 -0.059 0.000 0.814 335 A HN 0.719 nan 8.150 nan 0.000 0.444 336 S N -0.764 114.846 115.700 -0.150 0.000 2.447 336 S HA -0.081 4.389 4.470 0.000 0.000 0.233 336 S C 1.738 176.227 174.600 -0.185 0.000 1.006 336 S CA 0.783 58.887 58.200 -0.159 0.000 0.957 336 S CB -0.295 62.801 63.200 -0.173 0.000 0.773 336 S HN 0.511 nan 8.310 nan 0.000 0.507 337 R N 1.736 122.098 120.500 -0.230 0.000 2.299 337 R HA 0.292 4.632 4.340 0.000 0.000 0.197 337 R C 1.027 177.280 176.300 -0.077 0.000 0.971 337 R CA 0.685 56.684 56.100 -0.168 0.000 1.030 337 R CB -0.729 29.490 30.300 -0.135 0.000 0.932 337 R HN 0.630 nan 8.270 nan 0.000 0.477 338 G N 1.090 109.857 108.800 -0.055 0.000 3.367 338 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 338 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 338 G C -0.687 174.210 174.900 -0.004 0.000 1.146 338 G CA -0.852 44.228 45.100 -0.033 0.000 0.913 338 G HN 0.055 nan 8.290 nan 0.000 0.554 339 L N 0.000 121.220 121.223 -0.004 0.000 2.949 339 L HA 0.000 4.340 4.340 0.000 0.000 0.249 339 L CA 0.000 54.846 54.840 0.009 0.000 0.813 339 L CB 0.000 42.059 42.059 0.000 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502