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 3p6q_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN VPDLVWTRCN DATA SEQUENCE GGHWIATRGQ LIREAYEDYR HFSSECPFIP REXXXXYDFI PTSMDPPEQR DATA SEQUENCE QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN FTEDYAEPFP DATA SEQUENCE IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA LYDYLIPIIE DATA SEQUENCE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGLLLVGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIERPE RIPAACEELL RRFSLVADGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENAAPMHVD FSRQKVSHTT FGHGSHLCLG DATA SEQUENCE QHLARREIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKAV 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.506 175.510 -0.007 0.000 1.280 10 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 10 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 11 L N 1.047 122.266 121.223 -0.005 0.000 2.275 11 L HA 0.792 5.140 4.340 0.014 0.000 0.288 11 L C 0.497 177.377 176.870 0.017 0.000 1.046 11 L CA -0.888 53.952 54.840 0.001 0.000 0.805 11 L CB 1.326 43.382 42.059 -0.005 0.000 1.193 11 L HN 0.065 nan 8.230 nan 0.000 0.426 12 A N 5.822 128.665 122.820 0.037 0.000 2.354 12 A HA 0.592 4.920 4.320 0.014 0.000 0.269 12 A C -2.184 175.441 177.584 0.068 0.000 1.109 12 A CA -1.316 50.757 52.037 0.059 0.000 0.800 12 A CB -0.153 18.900 19.000 0.089 0.000 1.045 12 A HN 0.480 nan 8.150 nan 0.000 0.489 13 P HA 0.066 nan 4.420 nan 0.000 0.265 13 P C -0.361 176.941 177.300 0.004 0.000 1.193 13 P CA -0.224 62.885 63.100 0.016 0.000 0.765 13 P CB 0.416 32.119 31.700 0.004 0.000 0.823 14 L N 6.725 127.918 121.223 -0.050 0.000 2.534 14 L HA 0.164 4.512 4.340 0.014 0.000 0.271 14 L C -2.048 174.667 176.870 -0.257 0.000 1.178 14 L CA -1.261 53.469 54.840 -0.183 0.000 0.907 14 L CB -0.911 41.019 42.059 -0.215 0.000 1.164 14 L HN 0.291 nan 8.230 nan 0.000 0.482 15 P HA 0.121 nan 4.420 nan 0.000 0.266 15 P C -2.140 174.947 177.300 -0.356 0.000 1.195 15 P CA -0.912 61.993 63.100 -0.325 0.000 0.768 15 P CB 0.130 31.589 31.700 -0.402 0.000 0.838 16 P HA -0.192 nan 4.420 nan 0.000 0.218 16 P C 1.245 178.494 177.300 -0.085 0.000 1.148 16 P CA 1.424 64.466 63.100 -0.096 0.000 0.822 16 P CB -0.468 31.223 31.700 -0.015 0.000 0.784 17 H N -1.522 117.477 119.070 -0.118 0.000 2.546 17 H HA 0.055 4.619 4.556 0.014 0.000 0.277 17 H C -0.008 175.276 175.328 -0.073 0.000 1.004 17 H CA 0.403 56.413 56.048 -0.064 0.000 1.231 17 H CB -0.868 28.889 29.762 -0.009 0.000 1.382 17 H HN -0.062 nan 8.280 nan 0.000 0.580 18 V N 5.407 124.927 119.914 -0.656 0.000 2.364 18 V HA 0.213 4.342 4.120 0.014 0.000 0.272 18 V C -1.939 173.952 176.094 -0.337 0.000 1.036 18 V CA -1.610 60.330 62.300 -0.601 0.000 0.880 18 V CB 1.476 32.550 31.823 -1.247 0.000 0.991 18 V HN 0.252 nan 8.190 nan 0.000 0.460 19 P HA 0.243 nan 4.420 nan 0.000 0.275 19 P C 0.569 177.748 177.300 -0.201 0.000 1.227 19 P CA -0.245 62.770 63.100 -0.140 0.000 0.781 19 P CB 1.275 32.919 31.700 -0.094 0.000 0.906 20 E N 1.018 121.158 120.200 -0.101 0.000 2.160 20 E HA -0.229 4.130 4.350 0.014 0.000 0.195 20 E C 1.727 178.285 176.600 -0.069 0.000 0.991 20 E CA 1.084 57.431 56.400 -0.089 0.000 0.810 20 E CB -0.327 29.347 29.700 -0.044 0.000 0.742 20 E HN 0.671 nan 8.360 nan 0.000 0.466 21 H N 0.161 119.229 119.070 -0.004 0.000 2.545 21 H HA -0.033 4.532 4.556 0.014 0.000 0.282 21 H C 1.593 176.991 175.328 0.117 0.000 1.020 21 H CA 0.644 56.708 56.048 0.027 0.000 1.243 21 H CB -0.129 29.659 29.762 0.043 0.000 1.377 21 H HN 0.195 nan 8.280 nan 0.000 0.581 22 L N 1.477 122.554 121.223 -0.243 0.000 2.607 22 L HA 0.177 4.526 4.340 0.014 0.000 0.228 22 L C 0.126 177.136 176.870 0.235 0.000 1.123 22 L CA -0.231 54.642 54.840 0.055 0.000 0.890 22 L CB 0.702 42.781 42.059 0.033 0.000 1.103 22 L HN -0.000 nan 8.230 nan 0.000 0.468 23 V N 0.737 120.671 119.914 0.034 0.000 2.408 23 V HA 0.193 4.322 4.120 0.014 0.000 0.267 23 V C -0.506 175.485 176.094 -0.173 0.000 1.047 23 V CA 0.109 62.425 62.300 0.026 0.000 0.937 23 V CB 0.620 32.414 31.823 -0.047 0.000 0.999 23 V HN 0.027 nan 8.190 nan 0.000 0.472 24 F N 2.479 122.442 119.950 0.021 0.000 2.553 24 F HA 0.391 4.926 4.527 0.015 0.000 0.335 24 F C 0.432 176.225 175.800 -0.012 0.000 1.148 24 F CA -0.821 57.184 58.000 0.009 0.000 0.963 24 F CB 1.736 40.742 39.000 0.010 0.000 1.217 24 F HN 0.418 nan 8.300 nan 0.000 0.441 25 D N 4.244 124.696 120.400 0.087 0.000 2.801 25 D HA -0.015 4.633 4.640 0.014 0.000 0.232 25 D C -0.188 176.131 176.300 0.032 0.000 1.128 25 D CA 0.185 54.194 54.000 0.016 0.000 1.003 25 D CB -0.235 40.549 40.800 -0.027 0.000 1.110 25 D HN 0.212 nan 8.370 nan 0.000 0.477 26 F N 1.810 121.701 119.950 -0.100 0.000 2.495 26 F HA 0.066 4.602 4.527 0.014 0.000 0.365 26 F C 0.589 176.272 175.800 -0.196 0.000 1.090 26 F CA -0.432 57.469 58.000 -0.166 0.000 1.235 26 F CB 0.716 39.587 39.000 -0.215 0.000 1.119 26 F HN -0.122 nan 8.300 nan 0.000 0.562 27 D N 7.422 127.364 120.400 -0.763 0.000 2.427 27 D HA 0.095 4.743 4.640 0.014 0.000 0.226 27 D C 0.987 176.788 176.300 -0.831 0.000 1.076 27 D CA -0.439 53.243 54.000 -0.531 0.000 0.849 27 D CB 0.936 41.548 40.800 -0.314 0.000 1.052 27 D HN 0.740 nan 8.370 nan 0.000 0.515 28 M N 2.145 121.428 119.600 -0.528 0.000 2.446 28 M HA -0.134 4.355 4.480 0.014 0.000 0.263 28 M C 0.173 176.234 176.300 -0.397 0.000 1.066 28 M CA 1.309 56.305 55.300 -0.507 0.000 1.087 28 M CB -0.236 32.249 32.600 -0.193 0.000 1.406 28 M HN 0.205 nan 8.290 nan 0.000 0.459 29 Y N 0.154 120.402 120.300 -0.087 0.000 2.462 29 Y HA 0.269 4.828 4.550 0.014 0.000 0.261 29 Y C 0.538 176.400 175.900 -0.064 0.000 1.146 29 Y CA -0.072 58.017 58.100 -0.018 0.000 1.283 29 Y CB 0.288 38.740 38.460 -0.013 0.000 1.090 29 Y HN 0.431 nan 8.280 nan 0.000 0.526 30 N N 0.154 118.806 118.700 -0.080 0.000 2.635 30 N HA 0.154 4.902 4.740 0.014 0.000 0.252 30 N C -3.263 172.093 175.510 -0.256 0.000 1.589 30 N CA -1.553 51.436 53.050 -0.102 0.000 0.828 30 N CB 0.649 39.106 38.487 -0.050 0.000 1.403 30 N HN -0.200 nan 8.380 nan 0.000 0.518 31 P HA 0.114 nan 4.420 nan 0.000 0.271 31 P C 0.847 178.025 177.300 -0.203 0.000 1.216 31 P CA -0.030 62.763 63.100 -0.511 0.000 0.776 31 P CB 1.192 32.565 31.700 -0.544 0.000 0.881 32 S N 1.555 117.161 115.700 -0.157 0.000 2.447 32 S HA -0.100 4.378 4.470 0.014 0.000 0.233 32 S C 1.057 175.650 174.600 -0.011 0.000 1.006 32 S CA 0.764 58.927 58.200 -0.062 0.000 0.957 32 S CB -0.762 62.413 63.200 -0.041 0.000 0.773 32 S HN 0.367 nan 8.310 nan 0.000 0.507 33 N N 1.103 119.810 118.700 0.012 0.000 2.295 33 N HA 0.257 5.005 4.740 0.014 0.000 0.221 33 N C 0.908 176.453 175.510 0.058 0.000 1.129 33 N CA -0.093 52.982 53.050 0.041 0.000 0.836 33 N CB 0.281 38.803 38.487 0.057 0.000 1.040 33 N HN 0.284 nan 8.380 nan 0.000 0.494 34 L N 1.183 122.439 121.223 0.055 0.000 2.081 34 L HA -0.185 4.164 4.340 0.014 0.000 0.212 34 L C 2.140 179.070 176.870 0.099 0.000 1.080 34 L CA 1.715 56.610 54.840 0.092 0.000 0.754 34 L CB -0.973 41.142 42.059 0.093 0.000 0.893 34 L HN 0.230 nan 8.230 nan 0.000 0.433 35 S N -1.125 114.624 115.700 0.083 0.000 2.469 35 S HA -0.057 4.422 4.470 0.014 0.000 0.238 35 S C 1.933 176.580 174.600 0.078 0.000 0.998 35 S CA 0.655 58.909 58.200 0.090 0.000 0.957 35 S CB -0.768 62.473 63.200 0.069 0.000 0.764 35 S HN 0.479 nan 8.310 nan 0.000 0.514 36 A N 1.090 123.945 122.820 0.059 0.000 2.167 36 A HA 0.562 4.890 4.320 0.014 0.000 0.214 36 A C 1.246 178.841 177.584 0.018 0.000 1.151 36 A CA 0.450 52.514 52.037 0.045 0.000 0.735 36 A CB -0.861 18.165 19.000 0.044 0.000 0.802 36 A HN 1.618 nan 8.150 nan 0.000 0.467 37 G N -2.425 106.364 108.800 -0.018 0.000 2.592 37 G HA2 0.090 4.058 3.960 0.014 0.000 0.685 37 G HA3 0.090 4.058 3.960 0.014 0.000 0.685 37 G C 0.260 175.135 174.900 -0.042 0.000 1.278 37 G CA -0.438 44.565 45.100 -0.162 0.000 0.822 37 G HN 0.672 nan 8.290 nan 0.000 0.652 38 V N 0.735 120.623 119.914 -0.043 0.000 2.358 38 V HA -0.154 3.974 4.120 0.014 0.000 0.246 38 V C 2.838 179.048 176.094 0.193 0.000 1.047 38 V CA 2.718 65.126 62.300 0.179 0.000 1.035 38 V CB -0.847 31.138 31.823 0.269 0.000 0.658 38 V HN 0.720 nan 8.190 nan 0.000 0.452 39 Q N 0.461 120.250 119.800 -0.018 0.000 2.124 39 Q HA -0.182 4.166 4.340 0.014 0.000 0.202 39 Q C 2.213 178.238 176.000 0.043 0.000 0.977 39 Q CA 1.745 57.515 55.803 -0.055 0.000 0.850 39 Q CB -0.408 28.206 28.738 -0.207 0.000 0.901 39 Q HN 0.696 nan 8.270 nan 0.000 0.429 40 E N 0.255 120.473 120.200 0.030 0.000 2.077 40 E HA -0.153 4.206 4.350 0.014 0.000 0.193 40 E C 1.837 178.501 176.600 0.105 0.000 0.989 40 E CA 1.276 57.703 56.400 0.045 0.000 0.800 40 E CB -0.341 29.376 29.700 0.028 0.000 0.746 40 E HN 0.410 nan 8.360 nan 0.000 0.452 41 A N -0.106 122.813 122.820 0.164 0.000 1.902 41 A HA -0.161 4.167 4.320 0.014 0.000 0.217 41 A C 1.722 179.474 177.584 0.280 0.000 1.181 41 A CA 1.250 53.405 52.037 0.197 0.000 0.623 41 A CB -0.903 18.216 19.000 0.198 0.000 0.818 41 A HN 0.364 nan 8.150 nan 0.000 0.443 42 W N -0.428 120.947 121.300 0.125 0.000 2.467 42 W HA 0.182 4.851 4.660 0.015 0.000 0.275 42 W C 2.558 179.013 176.519 -0.105 0.000 1.239 42 W CA 0.861 58.235 57.345 0.048 0.000 1.266 42 W CB -0.207 29.259 29.460 0.011 0.000 1.112 42 W HN 0.353 nan 8.180 nan 0.000 0.576 43 A N 0.463 123.368 122.820 0.142 0.000 2.172 43 A HA -0.101 4.227 4.320 0.014 0.000 0.216 43 A C 2.014 179.586 177.584 -0.020 0.000 1.154 43 A CA 1.675 53.727 52.037 0.024 0.000 0.701 43 A CB -1.214 17.787 19.000 0.002 0.000 0.789 43 A HN 0.253 nan 8.150 nan 0.000 0.465 44 V N -1.959 117.955 119.914 0.001 0.000 2.469 44 V HA -0.241 3.887 4.120 0.014 0.000 0.251 44 V C 2.031 178.064 176.094 -0.102 0.000 1.064 44 V CA 2.045 64.334 62.300 -0.017 0.000 1.066 44 V CB -1.027 30.825 31.823 0.047 0.000 0.667 44 V HN 0.464 nan 8.190 nan 0.000 0.461 45 L N -0.253 120.851 121.223 -0.198 0.000 2.450 45 L HA -0.096 4.252 4.340 0.014 0.000 0.224 45 L C 2.540 179.277 176.870 -0.223 0.000 1.149 45 L CA 1.475 56.138 54.840 -0.294 0.000 0.816 45 L CB -0.491 41.321 42.059 -0.413 0.000 0.932 45 L HN 0.458 nan 8.230 nan 0.000 0.449 46 Q N -0.785 118.926 119.800 -0.149 0.000 2.219 46 Q HA 0.133 4.481 4.340 0.014 0.000 0.209 46 Q C -0.104 175.835 176.000 -0.101 0.000 0.854 46 Q CA -0.197 55.533 55.803 -0.122 0.000 0.960 46 Q CB 0.627 29.309 28.738 -0.092 0.000 1.116 46 Q HN 0.469 nan 8.270 nan 0.000 0.500 47 E N 0.788 120.929 120.200 -0.099 0.000 2.404 47 E HA -0.022 4.336 4.350 0.014 0.000 0.261 47 E C 0.806 177.359 176.600 -0.079 0.000 1.074 47 E CA 0.294 56.653 56.400 -0.069 0.000 0.917 47 E CB 0.785 30.459 29.700 -0.043 0.000 0.965 47 E HN 0.170 nan 8.360 nan 0.000 0.433 48 S N 1.695 117.366 115.700 -0.049 0.000 2.474 48 S HA -0.148 4.330 4.470 0.014 0.000 0.235 48 S C 1.180 175.760 174.600 -0.033 0.000 0.997 48 S CA 0.854 59.027 58.200 -0.044 0.000 0.949 48 S CB -0.189 62.995 63.200 -0.027 0.000 0.766 48 S HN 0.623 nan 8.310 nan 0.000 0.517 49 N N 1.356 120.045 118.700 -0.017 0.000 2.461 49 N HA 0.012 4.760 4.740 0.014 0.000 0.188 49 N C -0.174 175.327 175.510 -0.015 0.000 1.134 49 N CA 0.087 53.156 53.050 0.032 0.000 0.878 49 N CB -0.149 38.395 38.487 0.095 0.000 0.972 49 N HN 0.348 nan 8.380 nan 0.000 0.456 50 V N 2.304 122.106 119.914 -0.188 0.000 2.370 50 V HA 0.349 4.478 4.120 0.014 0.000 0.279 50 V C -2.082 173.835 176.094 -0.294 0.000 1.029 50 V CA -1.661 60.343 62.300 -0.493 0.000 0.870 50 V CB 1.247 32.709 31.823 -0.601 0.000 0.984 50 V HN 0.001 nan 8.190 nan 0.000 0.451 51 P HA 0.098 nan 4.420 nan 0.000 0.269 51 P C 0.365 177.591 177.300 -0.123 0.000 1.217 51 P CA -0.141 62.906 63.100 -0.087 0.000 0.783 51 P CB 0.624 32.346 31.700 0.036 0.000 0.898 52 D N -0.251 120.086 120.400 -0.105 0.000 2.263 52 D HA -0.053 4.595 4.640 0.014 0.000 0.208 52 D C 0.367 176.610 176.300 -0.095 0.000 0.971 52 D CA 1.464 55.382 54.000 -0.137 0.000 0.867 52 D CB -0.128 40.546 40.800 -0.210 0.000 0.929 52 D HN 0.063 nan 8.370 nan 0.000 0.492 53 L N 0.315 121.522 121.223 -0.027 0.000 2.476 53 L HA 0.343 4.691 4.340 0.014 0.000 0.269 53 L C -0.924 176.074 176.870 0.215 0.000 0.965 53 L CA -0.970 53.921 54.840 0.085 0.000 0.845 53 L CB 1.900 43.986 42.059 0.045 0.000 1.259 53 L HN -0.159 nan 8.230 nan 0.000 0.403 54 V N 1.464 121.550 119.914 0.285 0.000 3.074 54 V HA 0.686 4.814 4.120 0.014 0.000 0.314 54 V C -1.297 175.062 176.094 0.441 0.000 1.117 54 V CA -0.763 61.746 62.300 0.349 0.000 1.014 54 V CB 2.129 34.062 31.823 0.183 0.000 1.057 54 V HN 0.929 nan 8.190 nan 0.000 0.438 55 W N 2.083 123.415 121.300 0.053 0.000 2.529 55 W HA 0.655 5.324 4.660 0.014 0.000 0.321 55 W C -0.749 175.649 176.519 -0.203 0.000 1.047 55 W CA -0.167 57.000 57.345 -0.297 0.000 1.216 55 W CB 1.945 31.015 29.460 -0.651 0.000 1.357 55 W HN 0.892 nan 8.180 nan 0.000 0.489 56 T N 4.927 119.032 114.554 -0.747 0.000 2.859 56 T HA 0.376 4.734 4.350 0.014 0.000 0.281 56 T C 0.948 175.226 174.700 -0.703 0.000 1.005 56 T CA -0.442 61.339 62.100 -0.530 0.000 1.025 56 T CB 1.223 69.825 68.868 -0.443 0.000 0.977 56 T HN 0.632 nan 8.240 nan 0.000 0.458 57 R N 1.732 122.096 120.500 -0.226 0.000 2.310 57 R HA 0.206 4.554 4.340 0.014 0.000 0.202 57 R C 0.587 176.826 176.300 -0.102 0.000 0.933 57 R CA -0.198 55.861 56.100 -0.069 0.000 1.054 57 R CB -0.280 30.057 30.300 0.062 0.000 0.985 57 R HN 0.551 nan 8.270 nan 0.000 0.489 58 C N 1.955 121.164 119.300 -0.153 0.000 2.700 58 C HA 0.085 4.553 4.460 0.014 0.000 0.397 58 C C 0.843 175.826 174.990 -0.011 0.000 1.301 58 C CA -0.637 58.337 59.018 -0.073 0.000 2.219 58 C CB 0.177 27.873 27.740 -0.073 0.000 2.699 58 C HN 0.651 nan 8.230 nan 0.000 0.669 59 N N 0.851 119.584 118.700 0.056 0.000 2.740 59 N HA -0.204 4.544 4.740 0.014 0.000 0.248 59 N C 0.829 176.403 175.510 0.106 0.000 1.062 59 N CA 1.495 54.617 53.050 0.119 0.000 0.704 59 N CB -1.333 37.296 38.487 0.237 0.000 0.968 59 N HN 1.422 nan 8.380 nan 0.000 0.547 60 G N -1.519 107.316 108.800 0.059 0.000 2.241 60 G HA2 0.050 4.018 3.960 0.014 0.000 0.244 60 G HA3 0.050 4.018 3.960 0.014 0.000 0.244 60 G C 0.474 175.412 174.900 0.062 0.000 0.998 60 G CA 0.701 45.840 45.100 0.065 0.000 0.621 60 G HN 1.661 nan 8.290 nan 0.000 0.519 61 G N -0.682 108.089 108.800 -0.048 0.000 3.190 61 G HA2 0.572 4.541 3.960 0.014 0.000 0.686 61 G HA3 0.572 4.541 3.960 0.014 0.000 0.686 61 G C -0.558 173.902 174.900 -0.733 0.000 1.033 61 G CA 0.609 45.508 45.100 -0.334 0.000 0.797 61 G HN 2.855 nan 8.290 nan 0.000 0.567 62 H N -1.661 116.410 119.070 -1.666 0.000 3.060 62 H HA 0.606 5.170 4.556 0.014 0.000 0.330 62 H C -0.473 174.154 175.328 -1.168 0.000 1.305 62 H CA -1.585 53.731 56.048 -1.220 0.000 1.209 62 H CB 0.052 29.570 29.762 -0.406 0.000 1.913 62 H HN 0.688 nan 8.280 nan 0.000 0.534 63 W N 1.450 122.619 121.300 -0.218 0.000 2.112 63 W HA 0.505 5.173 4.660 0.014 0.000 0.349 63 W C -0.108 176.467 176.519 0.094 0.000 1.289 63 W CA -0.342 57.041 57.345 0.063 0.000 1.256 63 W CB 0.554 30.172 29.460 0.263 0.000 1.148 63 W HN 0.444 nan 8.180 nan 0.000 0.590 64 I N 2.372 123.139 120.570 0.328 0.000 2.534 64 I HA 0.392 4.571 4.170 0.014 0.000 0.288 64 I C -0.257 175.949 176.117 0.149 0.000 1.077 64 I CA -1.225 60.195 61.300 0.201 0.000 1.051 64 I CB 1.447 39.489 38.000 0.070 0.000 1.234 64 I HN 0.436 nan 8.210 nan 0.000 0.425 65 A N 3.252 126.124 122.820 0.087 0.000 2.320 65 A HA 0.527 4.855 4.320 0.014 0.000 0.287 65 A C 0.879 178.450 177.584 -0.022 0.000 1.181 65 A CA -0.152 51.899 52.037 0.023 0.000 0.831 65 A CB 0.302 19.294 19.000 -0.014 0.000 1.102 65 A HN 0.867 nan 8.150 nan 0.000 0.513 66 T N -0.237 114.280 114.554 -0.063 0.000 3.001 66 T HA 0.314 4.672 4.350 0.014 0.000 0.251 66 T C 0.662 175.307 174.700 -0.093 0.000 1.040 66 T CA 0.126 62.170 62.100 -0.094 0.000 0.985 66 T CB 0.022 68.802 68.868 -0.147 0.000 1.011 66 T HN 0.515 nan 8.240 nan 0.000 0.509 67 R N -0.093 120.348 120.500 -0.098 0.000 2.803 67 R HA 0.706 5.054 4.340 0.014 0.000 0.276 67 R C 1.566 177.812 176.300 -0.090 0.000 0.978 67 R CA -0.066 55.973 56.100 -0.101 0.000 0.939 67 R CB 1.097 31.322 30.300 -0.125 0.000 1.179 67 R HN 0.088 nan 8.270 nan 0.000 0.472 68 G N 0.736 109.487 108.800 -0.081 0.000 2.469 68 G HA2 -0.339 3.629 3.960 0.014 0.000 0.219 68 G HA3 -0.339 3.629 3.960 0.014 0.000 0.219 68 G C 1.004 175.855 174.900 -0.082 0.000 1.150 68 G CA 0.890 45.944 45.100 -0.077 0.000 0.763 68 G HN 0.633 nan 8.290 nan 0.000 0.561 69 Q N -0.574 119.174 119.800 -0.086 0.000 2.030 69 Q HA -0.117 4.232 4.340 0.014 0.000 0.204 69 Q C 2.569 178.542 176.000 -0.044 0.000 0.986 69 Q CA 1.357 57.118 55.803 -0.070 0.000 0.843 69 Q CB -0.175 28.511 28.738 -0.087 0.000 0.904 69 Q HN 0.426 nan 8.270 nan 0.000 0.420 70 L N 0.234 121.396 121.223 -0.101 0.000 2.109 70 L HA -0.126 4.222 4.340 0.014 0.000 0.207 70 L C 2.210 179.099 176.870 0.033 0.000 1.086 70 L CA 1.112 55.937 54.840 -0.024 0.000 0.760 70 L CB -0.355 41.614 42.059 -0.151 0.000 0.910 70 L HN 0.269 nan 8.230 nan 0.000 0.437 71 I N -0.858 119.685 120.570 -0.045 0.000 2.163 71 I HA -0.334 3.844 4.170 0.014 0.000 0.243 71 I C 2.653 178.771 176.117 0.001 0.000 1.085 71 I CA 1.314 62.569 61.300 -0.076 0.000 1.347 71 I CB -0.284 37.707 38.000 -0.015 0.000 1.044 71 I HN 0.184 nan 8.210 nan 0.000 0.408 72 R N 0.569 121.063 120.500 -0.010 0.000 2.070 72 R HA -0.179 4.169 4.340 0.014 0.000 0.233 72 R C 2.260 178.683 176.300 0.205 0.000 1.137 72 R CA 1.598 57.667 56.100 -0.052 0.000 0.945 72 R CB -0.370 29.744 30.300 -0.310 0.000 0.845 72 R HN 0.419 nan 8.270 nan 0.000 0.430 73 E N 0.305 120.608 120.200 0.171 0.000 2.058 73 E HA -0.214 4.144 4.350 0.014 0.000 0.194 73 E C 2.055 178.770 176.600 0.192 0.000 0.997 73 E CA 1.311 57.869 56.400 0.264 0.000 0.801 73 E CB -0.127 29.808 29.700 0.392 0.000 0.746 73 E HN 0.394 nan 8.360 nan 0.000 0.450 74 A N 0.404 123.189 122.820 -0.060 0.000 1.930 74 A HA -0.171 4.157 4.320 0.014 0.000 0.217 74 A C 1.806 179.246 177.584 -0.241 0.000 1.175 74 A CA 1.114 52.785 52.037 -0.610 0.000 0.627 74 A CB -0.644 17.551 19.000 -1.341 0.000 0.815 74 A HN 0.247 nan 8.150 nan 0.000 0.443 75 Y N 0.461 120.776 120.300 0.025 0.000 2.293 75 Y HA -0.119 4.440 4.550 0.014 0.000 0.291 75 Y C 2.361 178.394 175.900 0.221 0.000 1.137 75 Y CA 1.377 59.569 58.100 0.153 0.000 1.202 75 Y CB -0.373 38.217 38.460 0.217 0.000 0.990 75 Y HN 0.484 nan 8.280 nan 0.000 0.537 76 E N -0.765 119.662 120.200 0.378 0.000 2.107 76 E HA -0.154 4.204 4.350 0.014 0.000 0.191 76 E C 0.497 177.233 176.600 0.225 0.000 0.982 76 E CA 1.011 57.572 56.400 0.270 0.000 0.809 76 E CB -0.002 29.843 29.700 0.242 0.000 0.756 76 E HN 0.132 nan 8.360 nan 0.000 0.459 77 D N 0.141 120.679 120.400 0.230 0.000 2.631 77 D HA -0.017 4.631 4.640 0.014 0.000 0.227 77 D C 0.332 176.719 176.300 0.146 0.000 1.146 77 D CA -0.346 53.737 54.000 0.138 0.000 1.009 77 D CB -0.201 40.776 40.800 0.294 0.000 1.057 77 D HN 0.228 nan 8.370 nan 0.000 0.509 78 Y N 0.445 120.835 120.300 0.149 0.000 2.509 78 Y HA 0.100 4.658 4.550 0.013 0.000 0.293 78 Y C 1.850 177.755 175.900 0.009 0.000 1.133 78 Y CA 0.256 58.432 58.100 0.126 0.000 1.283 78 Y CB -0.250 38.288 38.460 0.131 0.000 1.001 78 Y HN 0.021 nan 8.280 nan 0.000 0.555 79 R N -0.176 120.089 120.500 -0.391 0.000 2.092 79 R HA -0.085 4.263 4.340 0.014 0.000 0.231 79 R C 1.429 177.447 176.300 -0.471 0.000 1.119 79 R CA 1.938 57.802 56.100 -0.392 0.000 0.970 79 R CB -0.387 29.581 30.300 -0.553 0.000 0.864 79 R HN 0.568 nan 8.270 nan 0.000 0.440 80 H N -1.866 116.956 119.070 -0.415 0.000 2.451 80 H HA 0.101 4.665 4.556 0.013 0.000 0.294 80 H C -0.201 174.722 175.328 -0.676 0.000 1.028 80 H CA 0.380 56.008 56.048 -0.701 0.000 1.349 80 H CB 0.421 29.412 29.762 -1.285 0.000 1.444 80 H HN -0.034 nan 8.280 nan 0.000 0.538 81 F N 1.128 121.073 119.950 -0.010 0.000 2.307 81 F HA 0.284 4.819 4.527 0.014 0.000 0.369 81 F C 0.253 176.086 175.800 0.055 0.000 1.076 81 F CA -0.724 57.274 58.000 -0.004 0.000 1.149 81 F CB 1.138 40.096 39.000 -0.069 0.000 1.410 81 F HN -0.094 nan 8.300 nan 0.000 0.481 82 S N 0.959 116.755 115.700 0.160 0.000 2.565 82 S HA 0.217 4.695 4.470 0.014 0.000 0.274 82 S C 1.115 175.772 174.600 0.095 0.000 1.309 82 S CA -0.489 57.791 58.200 0.134 0.000 1.043 82 S CB 1.048 64.294 63.200 0.076 0.000 0.939 82 S HN 0.517 nan 8.310 nan 0.000 0.504 83 S N 3.178 118.922 115.700 0.074 0.000 2.603 83 S HA 0.056 4.534 4.470 0.014 0.000 0.220 83 S C 1.437 175.993 174.600 -0.072 0.000 0.967 83 S CA -0.009 58.158 58.200 -0.054 0.000 0.920 83 S CB -0.188 62.913 63.200 -0.165 0.000 0.773 83 S HN 0.805 nan 8.310 nan 0.000 0.529 84 E N 0.135 120.329 120.200 -0.010 0.000 2.160 84 E HA -0.136 4.223 4.350 0.014 0.000 0.195 84 E C 0.498 177.070 176.600 -0.046 0.000 0.991 84 E CA 0.670 57.064 56.400 -0.011 0.000 0.810 84 E CB 0.095 29.806 29.700 0.018 0.000 0.742 84 E HN 0.328 nan 8.360 nan 0.000 0.466 85 C N 1.186 120.444 119.300 -0.069 0.000 2.647 85 C HA 0.321 4.789 4.460 0.014 0.000 0.273 85 C C -2.068 172.798 174.990 -0.207 0.000 1.088 85 C CA -1.663 57.292 59.018 -0.105 0.000 1.529 85 C CB 0.453 28.180 27.740 -0.023 0.000 1.810 85 C HN 0.176 nan 8.230 nan 0.000 0.422 86 P HA 0.203 nan 4.420 nan 0.000 0.261 86 P C -0.259 176.664 177.300 -0.628 0.000 1.268 86 P CA 0.366 63.100 63.100 -0.609 0.000 0.833 86 P CB 0.064 31.238 31.700 -0.877 0.000 1.231 87 F N -0.032 119.862 119.950 -0.093 0.000 2.495 87 F HA 0.455 4.990 4.527 0.013 0.000 0.327 87 F C 0.545 176.302 175.800 -0.072 0.000 1.103 87 F CA -1.684 56.257 58.000 -0.098 0.000 0.949 87 F CB 0.929 39.835 39.000 -0.158 0.000 1.142 87 F HN -0.378 nan 8.300 nan 0.000 0.457 88 I N 5.060 125.698 120.570 0.113 0.000 2.359 88 I HA 0.405 4.583 4.170 0.014 0.000 0.294 88 I C -2.057 174.155 176.117 0.159 0.000 0.987 88 I CA -1.913 59.391 61.300 0.007 0.000 1.225 88 I CB 1.422 39.238 38.000 -0.308 0.000 1.366 88 I HN 0.375 nan 8.210 nan 0.000 0.466 89 P HA 0.212 nan 4.420 nan 0.000 0.276 89 P C 0.492 177.824 177.300 0.052 0.000 1.261 89 P CA -0.582 62.555 63.100 0.061 0.000 0.800 89 P CB 0.876 32.606 31.700 0.050 0.000 1.066 90 R N -0.211 120.317 120.500 0.047 0.000 2.153 90 R HA -0.189 4.160 4.340 0.014 0.000 0.252 90 R C 0.527 176.853 176.300 0.043 0.000 1.158 90 R CA 1.629 57.757 56.100 0.047 0.000 0.975 90 R CB -0.167 30.164 30.300 0.052 0.000 0.871 90 R HN 0.572 nan 8.270 nan 0.000 0.450 97 D N 2.896 123.176 120.400 -0.200 0.000 2.559 97 D HA 0.162 4.810 4.640 0.014 0.000 0.234 97 D C -0.339 175.931 176.300 -0.049 0.000 1.226 97 D CA -0.138 53.831 54.000 -0.052 0.000 0.830 97 D CB -0.347 40.441 40.800 -0.020 0.000 1.028 97 D HN 0.055 nan 8.370 nan 0.000 0.492 98 F N 1.010 120.901 119.950 -0.098 0.000 2.506 98 F HA 0.307 4.843 4.527 0.014 0.000 0.351 98 F C 1.080 176.912 175.800 0.054 0.000 1.136 98 F CA -0.850 57.122 58.000 -0.046 0.000 1.298 98 F CB 0.428 39.355 39.000 -0.121 0.000 1.145 98 F HN -0.107 nan 8.300 nan 0.000 0.593 99 I N 4.925 125.628 120.570 0.220 0.000 2.474 99 I HA 0.266 4.444 4.170 0.014 0.000 0.294 99 I C -1.806 174.370 176.117 0.099 0.000 1.005 99 I CA -1.803 59.523 61.300 0.043 0.000 1.113 99 I CB 2.463 40.336 38.000 -0.212 0.000 1.289 99 I HN 0.349 nan 8.210 nan 0.000 0.436 100 P HA 0.115 nan 4.420 nan 0.000 0.266 100 P C 0.969 178.408 177.300 0.232 0.000 1.381 100 P CA 0.051 63.221 63.100 0.117 0.000 0.940 100 P CB 0.090 31.875 31.700 0.142 0.000 1.435 101 T N 0.116 114.822 114.554 0.253 0.000 2.649 101 T HA -0.179 4.179 4.350 0.014 0.000 0.268 101 T C 1.562 176.285 174.700 0.039 0.000 1.036 101 T CA 2.421 64.643 62.100 0.204 0.000 1.157 101 T CB -0.896 68.195 68.868 0.371 0.000 0.861 101 T HN 0.347 nan 8.240 nan 0.000 0.445 102 S N 0.031 115.790 115.700 0.099 0.000 2.582 102 S HA 0.453 4.932 4.470 0.014 0.000 0.234 102 S C 0.264 174.898 174.600 0.058 0.000 0.961 102 S CA -0.522 57.691 58.200 0.022 0.000 0.953 102 S CB -0.390 62.842 63.200 0.052 0.000 0.800 102 S HN 0.338 nan 8.310 nan 0.000 0.471 103 M N 2.059 121.741 119.600 0.136 0.000 2.472 103 M HA 0.492 4.981 4.480 0.014 0.000 0.331 103 M C -0.965 175.443 176.300 0.180 0.000 1.170 103 M CA -0.586 54.787 55.300 0.121 0.000 1.009 103 M CB 1.356 34.004 32.600 0.080 0.000 1.672 103 M HN 0.031 nan 8.290 nan 0.000 0.453 104 D N 2.270 122.726 120.400 0.093 0.000 2.326 104 D HA 0.473 5.122 4.640 0.014 0.000 0.251 104 D C -2.433 173.800 176.300 -0.111 0.000 1.023 104 D CA -1.332 52.680 54.000 0.019 0.000 0.966 104 D CB 0.980 41.825 40.800 0.075 0.000 1.156 104 D HN 0.168 nan 8.370 nan 0.000 0.494 105 P HA 0.080 nan 4.420 nan 0.000 0.269 105 P C -1.688 175.565 177.300 -0.079 0.000 1.209 105 P CA -0.722 62.213 63.100 -0.274 0.000 0.776 105 P CB 0.202 31.586 31.700 -0.527 0.000 0.876 106 P HA -0.034 nan 4.420 nan 0.000 0.230 106 P C 1.271 178.571 177.300 -0.001 0.000 1.168 106 P CA 0.854 63.940 63.100 -0.023 0.000 0.793 106 P CB 0.188 31.890 31.700 0.004 0.000 0.851 107 E N 0.680 120.904 120.200 0.039 0.000 2.097 107 E HA -0.252 4.107 4.350 0.014 0.000 0.196 107 E C 2.207 178.922 176.600 0.191 0.000 1.000 107 E CA 0.977 57.449 56.400 0.120 0.000 0.804 107 E CB -0.208 29.573 29.700 0.136 0.000 0.740 107 E HN 0.178 nan 8.360 nan 0.000 0.454 108 Q N 0.433 120.291 119.800 0.095 0.000 2.135 108 Q HA -0.221 4.127 4.340 0.014 0.000 0.204 108 Q C 2.132 178.171 176.000 0.065 0.000 0.981 108 Q CA 1.459 57.312 55.803 0.084 0.000 0.856 108 Q CB -0.005 28.676 28.738 -0.095 0.000 0.902 108 Q HN 0.293 nan 8.270 nan 0.000 0.425 109 R N -0.272 120.217 120.500 -0.018 0.000 2.096 109 R HA -0.124 4.225 4.340 0.014 0.000 0.235 109 R C 2.440 178.713 176.300 -0.044 0.000 1.127 109 R CA 1.234 57.304 56.100 -0.050 0.000 0.968 109 R CB -0.140 30.118 30.300 -0.069 0.000 0.861 109 R HN 0.384 nan 8.270 nan 0.000 0.440 110 Q N -0.061 119.692 119.800 -0.078 0.000 2.050 110 Q HA -0.143 4.206 4.340 0.014 0.000 0.202 110 Q C 2.032 177.887 176.000 -0.241 0.000 0.980 110 Q CA 1.614 57.287 55.803 -0.218 0.000 0.840 110 Q CB -0.164 28.339 28.738 -0.391 0.000 0.898 110 Q HN 0.321 nan 8.270 nan 0.000 0.424 111 F N 0.379 120.319 119.950 -0.017 0.000 2.206 111 F HA -0.086 4.449 4.527 0.013 0.000 0.298 111 F C 2.619 178.415 175.800 -0.007 0.000 1.090 111 F CA 0.940 58.939 58.000 -0.003 0.000 1.323 111 F CB -0.295 38.713 39.000 0.015 0.000 1.028 111 F HN 0.023 nan 8.300 nan 0.000 0.492 112 R N 0.698 121.285 120.500 0.144 0.000 2.081 112 R HA -0.130 4.219 4.340 0.014 0.000 0.235 112 R C 2.356 178.669 176.300 0.023 0.000 1.131 112 R CA 1.273 57.409 56.100 0.060 0.000 0.960 112 R CB -0.479 29.818 30.300 -0.005 0.000 0.856 112 R HN 0.236 nan 8.270 nan 0.000 0.436 113 A N 1.089 123.905 122.820 -0.007 0.000 1.908 113 A HA -0.178 4.150 4.320 0.014 0.000 0.218 113 A C 2.011 179.586 177.584 -0.015 0.000 1.181 113 A CA 1.294 53.317 52.037 -0.023 0.000 0.627 113 A CB -0.594 18.377 19.000 -0.048 0.000 0.818 113 A HN 0.385 nan 8.150 nan 0.000 0.445 114 L N -0.323 120.892 121.223 -0.013 0.000 2.027 114 L HA -0.008 4.340 4.340 0.014 0.000 0.206 114 L C 2.704 179.589 176.870 0.026 0.000 1.074 114 L CA 2.217 57.056 54.840 -0.001 0.000 0.745 114 L CB -0.931 41.127 42.059 -0.002 0.000 0.898 114 L HN 0.334 nan 8.230 nan 0.000 0.433 115 A N -0.599 122.253 122.820 0.053 0.000 1.933 115 A HA -0.267 4.061 4.320 0.014 0.000 0.218 115 A C 2.158 179.762 177.584 0.032 0.000 1.175 115 A CA 1.769 53.838 52.037 0.054 0.000 0.628 115 A CB -1.028 18.017 19.000 0.074 0.000 0.814 115 A HN 0.608 nan 8.150 nan 0.000 0.444 116 N N -0.131 118.583 118.700 0.023 0.000 2.348 116 N HA -0.184 4.564 4.740 0.014 0.000 0.185 116 N C 1.752 177.267 175.510 0.007 0.000 1.019 116 N CA 1.589 54.648 53.050 0.016 0.000 0.880 116 N CB -0.302 38.191 38.487 0.010 0.000 0.965 116 N HN 0.657 nan 8.380 nan 0.000 0.437 117 Q N -0.863 118.938 119.800 0.002 0.000 2.291 117 Q HA -0.055 4.293 4.340 0.014 0.000 0.205 117 Q C 1.802 177.797 176.000 -0.008 0.000 0.970 117 Q CA 1.278 57.077 55.803 -0.007 0.000 0.876 117 Q CB 0.216 28.947 28.738 -0.011 0.000 0.935 117 Q HN 0.495 nan 8.270 nan 0.000 0.455 118 V N -3.294 116.620 119.914 -0.000 0.000 3.307 118 V HA 0.068 4.196 4.120 0.014 0.000 0.253 118 V C 1.487 177.577 176.094 -0.007 0.000 1.149 118 V CA 0.610 62.906 62.300 -0.008 0.000 1.112 118 V CB 0.515 32.336 31.823 -0.004 0.000 0.777 118 V HN 0.211 nan 8.190 nan 0.000 0.464 119 V N -2.245 117.673 119.914 0.008 0.000 3.398 119 V HA 0.674 4.802 4.120 0.014 0.000 0.298 119 V C 1.140 177.253 176.094 0.031 0.000 1.496 119 V CA 0.133 62.441 62.300 0.014 0.000 1.044 119 V CB -0.669 31.166 31.823 0.019 0.000 0.880 119 V HN 0.449 nan 8.190 nan 0.000 0.443 120 G N 0.069 108.885 108.800 0.026 0.000 2.664 120 G HA2 0.242 4.210 3.960 0.014 0.000 0.242 120 G HA3 0.242 4.210 3.960 0.014 0.000 0.242 120 G C 0.567 175.463 174.900 -0.006 0.000 1.225 120 G CA 0.392 45.513 45.100 0.035 0.000 0.849 120 G HN 0.223 nan 8.290 nan 0.000 0.581 121 M N 1.602 121.142 119.600 -0.099 0.000 2.103 121 M HA -0.095 4.393 4.480 0.014 0.000 0.255 121 M C -0.243 175.997 176.300 -0.101 0.000 1.074 121 M CA 2.130 57.307 55.300 -0.205 0.000 1.090 121 M CB -0.966 31.387 32.600 -0.411 0.000 1.325 121 M HN 0.373 nan 8.290 nan 0.000 0.403 122 P HA -0.079 nan 4.420 nan 0.000 0.218 122 P C 1.709 178.988 177.300 -0.035 0.000 1.149 122 P CA 1.171 64.240 63.100 -0.052 0.000 0.817 122 P CB -0.138 31.535 31.700 -0.044 0.000 0.785 123 V N -0.551 119.345 119.914 -0.030 0.000 2.427 123 V HA -0.171 3.958 4.120 0.014 0.000 0.248 123 V C 2.447 178.530 176.094 -0.017 0.000 1.051 123 V CA 1.584 63.870 62.300 -0.023 0.000 1.048 123 V CB -1.158 30.652 31.823 -0.021 0.000 0.666 123 V HN -0.032 nan 8.190 nan 0.000 0.456 124 V N 0.215 120.122 119.914 -0.012 0.000 2.343 124 V HA -0.238 3.891 4.120 0.014 0.000 0.247 124 V C 2.297 178.391 176.094 0.001 0.000 1.051 124 V CA 2.104 64.405 62.300 0.002 0.000 1.036 124 V CB -0.712 31.124 31.823 0.022 0.000 0.654 124 V HN 0.533 nan 8.190 nan 0.000 0.451 125 D N 0.021 120.413 120.400 -0.013 0.000 2.144 125 D HA -0.163 4.485 4.640 0.014 0.000 0.199 125 D C 2.233 178.530 176.300 -0.005 0.000 0.984 125 D CA 1.236 55.230 54.000 -0.009 0.000 0.834 125 D CB -0.166 40.620 40.800 -0.023 0.000 0.955 125 D HN 0.403 nan 8.370 nan 0.000 0.465 126 K N 0.009 120.403 120.400 -0.010 0.000 2.026 126 K HA -0.013 4.315 4.320 0.014 0.000 0.208 126 K C 1.991 178.588 176.600 -0.004 0.000 1.048 126 K CA 0.674 56.956 56.287 -0.009 0.000 0.929 126 K CB -0.046 32.445 32.500 -0.016 0.000 0.713 126 K HN 0.129 nan 8.250 nan 0.000 0.439 127 L N 0.550 121.771 121.223 -0.004 0.000 2.591 127 L HA 0.006 4.355 4.340 0.014 0.000 0.228 127 L C 2.062 178.943 176.870 0.019 0.000 1.133 127 L CA 0.068 54.908 54.840 -0.001 0.000 0.880 127 L CB -0.220 41.830 42.059 -0.015 0.000 1.033 127 L HN 0.236 nan 8.230 nan 0.000 0.450 128 E N 1.329 121.545 120.200 0.026 0.000 2.086 128 E HA -0.295 4.064 4.350 0.014 0.000 0.205 128 E C 1.737 178.373 176.600 0.060 0.000 1.027 128 E CA 2.110 58.538 56.400 0.046 0.000 0.830 128 E CB 0.058 29.782 29.700 0.040 0.000 0.751 128 E HN 0.421 nan 8.360 nan 0.000 0.456 129 N N -0.336 118.392 118.700 0.046 0.000 2.416 129 N HA -0.033 4.715 4.740 0.014 0.000 0.177 129 N C 1.715 177.258 175.510 0.056 0.000 1.036 129 N CA 0.624 53.705 53.050 0.051 0.000 0.901 129 N CB -0.142 38.367 38.487 0.037 0.000 0.976 129 N HN 0.076 nan 8.380 nan 0.000 0.444 130 R N 1.069 121.596 120.500 0.044 0.000 2.081 130 R HA 0.092 4.440 4.340 0.014 0.000 0.235 130 R C 2.113 178.458 176.300 0.075 0.000 1.131 130 R CA 0.725 56.851 56.100 0.044 0.000 0.960 130 R CB -0.511 29.800 30.300 0.018 0.000 0.856 130 R HN 0.246 nan 8.270 nan 0.000 0.436 131 I N 0.199 120.821 120.570 0.087 0.000 2.179 131 I HA -0.309 3.869 4.170 0.014 0.000 0.242 131 I C 2.620 178.901 176.117 0.274 0.000 1.088 131 I CA 1.281 62.674 61.300 0.155 0.000 1.357 131 I CB -0.395 37.683 38.000 0.130 0.000 1.051 131 I HN 0.273 nan 8.210 nan 0.000 0.409 132 Q N 1.430 121.343 119.800 0.188 0.000 2.084 132 Q HA -0.254 4.094 4.340 0.014 0.000 0.202 132 Q C 1.933 178.015 176.000 0.137 0.000 0.978 132 Q CA 1.886 57.786 55.803 0.162 0.000 0.844 132 Q CB -0.077 28.725 28.738 0.106 0.000 0.898 132 Q HN 0.567 nan 8.270 nan 0.000 0.426 133 E N 0.199 120.465 120.200 0.111 0.000 2.110 133 E HA -0.131 4.227 4.350 0.014 0.000 0.193 133 E C 2.250 178.916 176.600 0.109 0.000 0.988 133 E CA 1.027 57.478 56.400 0.085 0.000 0.804 133 E CB -0.053 29.684 29.700 0.061 0.000 0.745 133 E HN 0.327 nan 8.360 nan 0.000 0.458 134 L N 0.446 121.764 121.223 0.159 0.000 2.027 134 L HA -0.167 4.181 4.340 0.014 0.000 0.206 134 L C 2.603 179.610 176.870 0.229 0.000 1.074 134 L CA 0.992 55.947 54.840 0.193 0.000 0.745 134 L CB -0.520 41.670 42.059 0.218 0.000 0.898 134 L HN 0.161 nan 8.230 nan 0.000 0.433 135 A N -0.614 122.370 122.820 0.274 0.000 1.883 135 A HA -0.254 4.074 4.320 0.014 0.000 0.217 135 A C 2.425 180.078 177.584 0.115 0.000 1.186 135 A CA 2.036 54.133 52.037 0.100 0.000 0.624 135 A CB -1.247 17.732 19.000 -0.034 0.000 0.822 135 A HN 0.548 nan 8.150 nan 0.000 0.444 136 C N -1.288 118.057 119.300 0.075 0.000 2.429 136 C HA -0.070 4.398 4.460 0.014 0.000 0.277 136 C C 3.314 178.317 174.990 0.021 0.000 1.262 136 C CA 1.396 60.427 59.018 0.022 0.000 1.733 136 C CB -1.188 26.564 27.740 0.020 0.000 2.010 136 C HN 0.698 nan 8.230 nan 0.000 0.483 137 S N 0.223 115.953 115.700 0.050 0.000 2.368 137 S HA -0.107 4.371 4.470 0.014 0.000 0.225 137 S C 1.750 176.381 174.600 0.052 0.000 1.030 137 S CA 1.425 59.652 58.200 0.044 0.000 0.999 137 S CB -0.290 62.942 63.200 0.053 0.000 0.844 137 S HN 0.598 nan 8.310 nan 0.000 0.459 138 L N 0.704 121.981 121.223 0.090 0.000 2.027 138 L HA -0.054 4.295 4.340 0.014 0.000 0.206 138 L C 2.432 179.367 176.870 0.109 0.000 1.074 138 L CA 1.379 56.294 54.840 0.125 0.000 0.745 138 L CB -0.506 41.654 42.059 0.168 0.000 0.898 138 L HN 0.355 nan 8.230 nan 0.000 0.433 139 I N -0.477 120.126 120.570 0.055 0.000 2.252 139 I HA -0.253 3.926 4.170 0.014 0.000 0.245 139 I C 2.596 178.595 176.117 -0.197 0.000 1.102 139 I CA 0.983 62.168 61.300 -0.192 0.000 1.385 139 I CB -0.213 37.577 38.000 -0.350 0.000 1.064 139 I HN 0.250 nan 8.210 nan 0.000 0.414 140 E N 1.236 121.372 120.200 -0.107 0.000 2.110 140 E HA -0.200 4.158 4.350 0.014 0.000 0.193 140 E C 2.248 178.832 176.600 -0.027 0.000 0.988 140 E CA 1.820 58.173 56.400 -0.078 0.000 0.804 140 E CB -0.198 29.475 29.700 -0.045 0.000 0.745 140 E HN 0.503 nan 8.360 nan 0.000 0.458 141 S N -0.522 115.180 115.700 0.004 0.000 2.423 141 S HA -0.099 4.379 4.470 0.014 0.000 0.231 141 S C 2.029 176.666 174.600 0.061 0.000 1.014 141 S CA 1.034 59.254 58.200 0.033 0.000 0.965 141 S CB -0.386 62.839 63.200 0.042 0.000 0.785 141 S HN 0.310 nan 8.310 nan 0.000 0.495 142 L N 0.598 121.863 121.223 0.071 0.000 2.202 142 L HA 0.200 4.548 4.340 0.014 0.000 0.205 142 L C 2.984 180.034 176.870 0.300 0.000 1.083 142 L CA 0.664 55.612 54.840 0.180 0.000 0.790 142 L CB -0.474 41.711 42.059 0.210 0.000 0.942 142 L HN 0.273 nan 8.230 nan 0.000 0.452 143 R N 0.911 121.475 120.500 0.107 0.000 2.134 143 R HA -0.208 4.141 4.340 0.014 0.000 0.248 143 R C -0.627 175.904 176.300 0.385 0.000 1.143 143 R CA 2.199 58.386 56.100 0.145 0.000 0.957 143 R CB -1.148 29.092 30.300 -0.100 0.000 0.867 143 R HN 0.247 nan 8.270 nan 0.000 0.441 144 P HA -0.054 nan 4.420 nan 0.000 0.229 144 P C 0.561 177.901 177.300 0.067 0.000 1.160 144 P CA 0.799 63.972 63.100 0.121 0.000 0.777 144 P CB 0.081 31.817 31.700 0.060 0.000 0.814 145 Q N -0.955 118.883 119.800 0.064 0.000 2.297 145 Q HA 0.061 4.410 4.340 0.014 0.000 0.204 145 Q C 1.830 177.639 176.000 -0.320 0.000 0.962 145 Q CA 1.313 57.068 55.803 -0.079 0.000 0.879 145 Q CB -1.054 27.660 28.738 -0.040 0.000 0.947 145 Q HN 0.295 nan 8.270 nan 0.000 0.462 146 G N 1.504 109.934 108.800 -0.616 0.000 2.168 146 G HA2 -0.304 3.665 3.960 0.014 0.000 0.263 146 G HA3 -0.304 3.665 3.960 0.014 0.000 0.263 146 G C 0.039 173.912 174.900 -1.712 0.000 0.977 146 G CA 0.903 45.202 45.100 -1.336 0.000 0.659 146 G HN 0.475 nan 8.290 nan 0.000 0.533 147 Q N -1.634 117.271 119.800 -1.492 0.000 2.594 147 Q HA 0.614 4.963 4.340 0.014 0.000 0.278 147 Q C -0.421 175.424 176.000 -0.258 0.000 0.961 147 Q CA -0.744 54.562 55.803 -0.828 0.000 0.844 147 Q CB 1.530 30.048 28.738 -0.367 0.000 1.475 147 Q HN 1.367 nan 8.270 nan 0.000 0.389 148 C N -0.301 119.060 119.300 0.101 0.000 3.311 148 C HA 0.634 5.102 4.460 0.014 0.000 0.325 148 C C -1.330 173.786 174.990 0.209 0.000 1.352 148 C CA -0.895 58.270 59.018 0.245 0.000 1.308 148 C CB 1.541 29.574 27.740 0.489 0.000 1.619 148 C HN 0.891 nan 8.230 nan 0.000 0.469 149 N N 1.464 120.257 118.700 0.155 0.000 2.602 149 N HA 0.194 4.942 4.740 0.014 0.000 0.238 149 N C 0.297 175.897 175.510 0.151 0.000 1.084 149 N CA -0.226 52.900 53.050 0.126 0.000 0.952 149 N CB 0.596 39.122 38.487 0.066 0.000 1.244 149 N HN 0.793 nan 8.380 nan 0.000 0.512 150 F N 2.890 122.876 119.950 0.061 0.000 2.091 150 F HA -0.244 4.291 4.527 0.013 0.000 0.299 150 F C 1.978 177.802 175.800 0.039 0.000 1.103 150 F CA 1.656 59.678 58.000 0.036 0.000 1.228 150 F CB -0.143 38.789 39.000 -0.112 0.000 0.984 150 F HN 0.277 nan 8.300 nan 0.000 0.477 151 T N 0.056 114.621 114.554 0.020 0.000 2.746 151 T HA -0.171 4.188 4.350 0.014 0.000 0.267 151 T C 1.764 176.396 174.700 -0.114 0.000 1.039 151 T CA 1.610 63.668 62.100 -0.069 0.000 1.142 151 T CB -0.259 68.603 68.868 -0.010 0.000 0.866 151 T HN 0.319 nan 8.240 nan 0.000 0.444 152 E N 1.028 121.192 120.200 -0.060 0.000 2.112 152 E HA -0.064 4.294 4.350 0.014 0.000 0.190 152 E C 1.568 178.139 176.600 -0.048 0.000 0.979 152 E CA 0.914 57.289 56.400 -0.042 0.000 0.814 152 E CB -0.099 29.598 29.700 -0.006 0.000 0.762 152 E HN 0.496 nan 8.360 nan 0.000 0.460 153 D N -1.385 118.990 120.400 -0.041 0.000 2.366 153 D HA -0.008 4.641 4.640 0.014 0.000 0.205 153 D C 1.221 177.530 176.300 0.015 0.000 1.022 153 D CA 0.487 54.497 54.000 0.017 0.000 0.868 153 D CB 0.303 41.167 40.800 0.107 0.000 0.953 153 D HN 0.181 nan 8.370 nan 0.000 0.514 154 Y N 0.226 120.332 120.300 -0.323 0.000 2.912 154 Y HA 0.366 4.924 4.550 0.013 0.000 0.250 154 Y C 2.026 177.698 175.900 -0.380 0.000 1.073 154 Y CA 0.578 58.458 58.100 -0.366 0.000 1.275 154 Y CB -0.118 38.061 38.460 -0.469 0.000 1.470 154 Y HN -0.141 nan 8.280 nan 0.000 0.447 155 A N 0.473 122.979 122.820 -0.523 0.000 1.978 155 A HA -0.196 4.132 4.320 0.014 0.000 0.220 155 A C 1.929 179.448 177.584 -0.108 0.000 1.170 155 A CA 2.282 54.175 52.037 -0.240 0.000 0.636 155 A CB -0.608 18.279 19.000 -0.188 0.000 0.810 155 A HN 0.653 nan 8.150 nan 0.000 0.448 156 E N -0.749 119.369 120.200 -0.136 0.000 2.057 156 E HA -0.016 4.342 4.350 0.014 0.000 0.190 156 E C -0.842 175.705 176.600 -0.088 0.000 0.969 156 E CA 0.468 56.816 56.400 -0.086 0.000 0.812 156 E CB -0.246 29.412 29.700 -0.071 0.000 0.777 156 E HN 0.357 nan 8.360 nan 0.000 0.455 157 P HA -0.145 nan 4.420 nan 0.000 0.216 157 P C 0.945 178.203 177.300 -0.071 0.000 1.150 157 P CA 0.968 64.021 63.100 -0.077 0.000 0.837 157 P CB -0.108 31.548 31.700 -0.072 0.000 0.786 158 F N 2.054 121.793 119.950 -0.352 0.000 2.031 158 F HA -0.094 4.440 4.527 0.012 0.000 0.295 158 F C -0.884 174.823 175.800 -0.156 0.000 1.133 158 F CA 1.590 59.372 58.000 -0.363 0.000 1.188 158 F CB -1.939 36.625 39.000 -0.726 0.000 0.974 158 F HN 0.002 nan 8.300 nan 0.000 0.473 159 P HA -0.167 nan 4.420 nan 0.000 0.218 159 P C 2.319 179.544 177.300 -0.126 0.000 1.149 159 P CA 1.689 64.637 63.100 -0.253 0.000 0.817 159 P CB -0.216 31.423 31.700 -0.102 0.000 0.785 160 I N -0.493 120.027 120.570 -0.083 0.000 2.315 160 I HA -0.176 4.003 4.170 0.014 0.000 0.248 160 I C 2.663 178.791 176.117 0.017 0.000 1.117 160 I CA 1.194 62.479 61.300 -0.024 0.000 1.404 160 I CB -0.015 37.956 38.000 -0.048 0.000 1.071 160 I HN -0.220 nan 8.210 nan 0.000 0.419 161 R N 0.289 120.767 120.500 -0.037 0.000 2.092 161 R HA -0.103 4.245 4.340 0.014 0.000 0.231 161 R C 2.247 178.515 176.300 -0.054 0.000 1.119 161 R CA 1.464 57.548 56.100 -0.026 0.000 0.970 161 R CB -0.287 30.002 30.300 -0.018 0.000 0.864 161 R HN 0.381 nan 8.270 nan 0.000 0.440 162 I N -0.030 120.457 120.570 -0.138 0.000 2.208 162 I HA -0.313 3.866 4.170 0.014 0.000 0.245 162 I C 2.127 178.211 176.117 -0.054 0.000 1.097 162 I CA 1.289 62.498 61.300 -0.151 0.000 1.363 162 I CB -0.259 37.564 38.000 -0.295 0.000 1.051 162 I HN 0.096 nan 8.210 nan 0.000 0.413 163 F N 1.321 121.200 119.950 -0.120 0.000 2.095 163 F HA -0.292 4.243 4.527 0.013 0.000 0.298 163 F C 2.516 178.289 175.800 -0.044 0.000 1.104 163 F CA 1.677 59.631 58.000 -0.077 0.000 1.232 163 F CB -0.137 38.818 39.000 -0.075 0.000 0.987 163 F HN -0.054 nan 8.300 nan 0.000 0.475 164 M N -0.176 119.442 119.600 0.030 0.000 2.149 164 M HA -0.173 4.315 4.480 0.014 0.000 0.261 164 M C 2.277 178.508 176.300 -0.115 0.000 1.064 164 M CA 1.407 56.687 55.300 -0.032 0.000 1.102 164 M CB -1.803 30.824 32.600 0.045 0.000 1.369 164 M HN 0.402 nan 8.290 nan 0.000 0.408 165 L N 0.569 121.731 121.223 -0.101 0.000 1.994 165 L HA -0.111 4.237 4.340 0.014 0.000 0.208 165 L C 2.247 179.025 176.870 -0.154 0.000 1.071 165 L CA 1.642 56.421 54.840 -0.100 0.000 0.745 165 L CB -0.870 41.147 42.059 -0.071 0.000 0.892 165 L HN 0.193 nan 8.230 nan 0.000 0.431 166 L N -0.117 120.978 121.223 -0.213 0.000 2.013 166 L HA -0.216 4.132 4.340 0.014 0.000 0.212 166 L C 2.425 179.107 176.870 -0.314 0.000 1.073 166 L CA 1.528 56.220 54.840 -0.246 0.000 0.753 166 L CB -0.717 41.177 42.059 -0.275 0.000 0.890 166 L HN 0.464 nan 8.230 nan 0.000 0.432 167 A N -0.799 121.716 122.820 -0.507 0.000 2.275 167 A HA 0.301 4.630 4.320 0.014 0.000 0.212 167 A C 1.455 178.905 177.584 -0.223 0.000 1.201 167 A CA 0.536 52.294 52.037 -0.466 0.000 0.843 167 A CB -0.389 18.093 19.000 -0.863 0.000 0.873 167 A HN 0.500 nan 8.150 nan 0.000 0.492 168 G N -0.206 108.494 108.800 -0.167 0.000 2.350 168 G HA2 -0.205 3.763 3.960 0.014 0.000 0.298 168 G HA3 -0.205 3.763 3.960 0.014 0.000 0.298 168 G C -0.207 174.665 174.900 -0.046 0.000 1.037 168 G CA 0.576 45.624 45.100 -0.086 0.000 1.074 168 G HN 0.488 nan 8.290 nan 0.000 0.511 169 L N 0.771 121.978 121.223 -0.028 0.000 2.334 169 L HA 0.571 4.919 4.340 0.014 0.000 0.276 169 L C -1.624 175.281 176.870 0.059 0.000 1.014 169 L CA -2.449 52.422 54.840 0.051 0.000 0.815 169 L CB 2.164 44.306 42.059 0.138 0.000 1.268 169 L HN 0.024 nan 8.230 nan 0.000 0.428 170 P HA 0.043 nan 4.420 nan 0.000 0.275 170 P C 0.169 177.512 177.300 0.072 0.000 1.227 170 P CA -0.305 62.832 63.100 0.062 0.000 0.781 170 P CB 1.168 32.904 31.700 0.060 0.000 0.906 171 E N 2.996 123.225 120.200 0.049 0.000 2.147 171 E HA -0.276 4.082 4.350 0.014 0.000 0.199 171 E C 1.382 178.013 176.600 0.052 0.000 1.005 171 E CA 1.738 58.166 56.400 0.045 0.000 0.810 171 E CB -0.225 29.494 29.700 0.032 0.000 0.736 171 E HN 0.458 nan 8.360 nan 0.000 0.460 172 E N 0.379 120.611 120.200 0.054 0.000 2.267 172 E HA -0.228 4.130 4.350 0.014 0.000 0.197 172 E C 0.983 177.629 176.600 0.077 0.000 0.998 172 E CA 1.274 57.707 56.400 0.055 0.000 0.830 172 E CB -0.274 29.454 29.700 0.048 0.000 0.751 172 E HN 0.431 nan 8.360 nan 0.000 0.491 173 D N 0.634 121.099 120.400 0.108 0.000 2.355 173 D HA 0.107 4.755 4.640 0.014 0.000 0.218 173 D C 1.920 178.262 176.300 0.070 0.000 1.004 173 D CA 0.073 54.157 54.000 0.140 0.000 0.880 173 D CB -0.076 40.875 40.800 0.252 0.000 0.911 173 D HN 0.256 nan 8.370 nan 0.000 0.528 174 I N 1.425 122.026 120.570 0.052 0.000 2.127 174 I HA -0.211 3.967 4.170 0.014 0.000 0.241 174 I C -0.576 175.546 176.117 0.008 0.000 1.075 174 I CA 1.208 62.519 61.300 0.019 0.000 1.334 174 I CB -1.278 36.735 38.000 0.021 0.000 1.040 174 I HN -0.006 nan 8.210 nan 0.000 0.405 175 P HA -0.232 nan 4.420 nan 0.000 0.215 175 P C 1.513 178.856 177.300 0.071 0.000 1.157 175 P CA 1.738 64.862 63.100 0.040 0.000 0.874 175 P CB -0.121 31.602 31.700 0.038 0.000 0.790 176 H N -1.115 117.945 119.070 -0.016 0.000 2.389 176 H HA -0.063 4.501 4.556 0.014 0.000 0.299 176 H C 1.742 177.048 175.328 -0.037 0.000 1.081 176 H CA 1.176 57.221 56.048 -0.005 0.000 1.345 176 H CB -0.869 28.882 29.762 -0.018 0.000 1.393 176 H HN -0.104 nan 8.280 nan 0.000 0.520 177 L N 0.962 122.033 121.223 -0.253 0.000 2.072 177 L HA -0.058 4.290 4.340 0.014 0.000 0.205 177 L C 2.500 179.212 176.870 -0.264 0.000 1.079 177 L CA 1.837 56.446 54.840 -0.385 0.000 0.752 177 L CB -0.736 41.120 42.059 -0.338 0.000 0.906 177 L HN 0.310 nan 8.230 nan 0.000 0.436 178 K N -1.568 118.746 120.400 -0.143 0.000 2.063 178 K HA -0.290 4.038 4.320 0.014 0.000 0.208 178 K C 2.333 178.884 176.600 -0.083 0.000 1.048 178 K CA 1.949 58.177 56.287 -0.099 0.000 0.928 178 K CB -0.482 31.992 32.500 -0.044 0.000 0.713 178 K HN 0.344 nan 8.250 nan 0.000 0.442 179 Y N 1.636 121.835 120.300 -0.169 0.000 2.145 179 Y HA -0.177 4.381 4.550 0.014 0.000 0.286 179 Y C 1.786 177.571 175.900 -0.193 0.000 1.145 179 Y CA 1.613 59.626 58.100 -0.145 0.000 1.148 179 Y CB -0.299 38.103 38.460 -0.097 0.000 0.981 179 Y HN -0.002 nan 8.280 nan 0.000 0.507 180 L N -0.080 120.884 121.223 -0.431 0.000 2.042 180 L HA -0.231 4.117 4.340 0.014 0.000 0.210 180 L C 2.572 179.190 176.870 -0.420 0.000 1.076 180 L CA 2.075 56.608 54.840 -0.513 0.000 0.749 180 L CB -1.256 40.531 42.059 -0.454 0.000 0.893 180 L HN 0.432 nan 8.230 nan 0.000 0.432 181 T N -4.555 109.802 114.554 -0.327 0.000 2.904 181 T HA -0.136 4.222 4.350 0.014 0.000 0.267 181 T C 1.476 176.055 174.700 -0.201 0.000 1.059 181 T CA 1.006 62.958 62.100 -0.247 0.000 1.137 181 T CB -0.277 68.459 68.868 -0.221 0.000 0.879 181 T HN 0.174 nan 8.240 nan 0.000 0.467 182 D N 1.306 121.573 120.400 -0.221 0.000 2.178 182 D HA -0.058 4.590 4.640 0.014 0.000 0.202 182 D C 2.281 178.462 176.300 -0.200 0.000 0.974 182 D CA 0.755 54.651 54.000 -0.174 0.000 0.841 182 D CB -0.218 40.495 40.800 -0.145 0.000 0.953 182 D HN 0.333 nan 8.370 nan 0.000 0.478 183 Q N -0.522 119.079 119.800 -0.332 0.000 2.437 183 Q HA 0.028 4.376 4.340 0.014 0.000 0.210 183 Q C 1.827 177.736 176.000 -0.152 0.000 0.972 183 Q CA 0.488 56.113 55.803 -0.297 0.000 0.903 183 Q CB -0.124 28.345 28.738 -0.449 0.000 0.967 183 Q HN 0.444 nan 8.270 nan 0.000 0.486 184 M N -1.312 118.219 119.600 -0.116 0.000 2.465 184 M HA 0.018 4.506 4.480 0.014 0.000 0.249 184 M C 0.978 177.369 176.300 0.152 0.000 1.130 184 M CA 0.749 56.091 55.300 0.069 0.000 1.067 184 M CB 0.634 33.240 32.600 0.009 0.000 1.394 184 M HN 0.007 nan 8.290 nan 0.000 0.483 185 T N -1.130 113.446 114.554 0.037 0.000 3.058 185 T HA 0.251 4.609 4.350 0.014 0.000 0.247 185 T C 0.677 175.383 174.700 0.009 0.000 0.987 185 T CA 0.099 62.217 62.100 0.031 0.000 1.062 185 T CB 0.477 69.353 68.868 0.013 0.000 1.048 185 T HN 0.178 nan 8.240 nan 0.000 0.468 186 R N 2.106 122.595 120.500 -0.018 0.000 2.639 186 R HA 0.291 4.640 4.340 0.014 0.000 0.273 186 R C -2.989 173.290 176.300 -0.036 0.000 1.732 186 R CA -1.530 54.558 56.100 -0.019 0.000 1.586 186 R CB 1.583 31.873 30.300 -0.017 0.000 1.263 186 R HN 0.256 nan 8.270 nan 0.000 0.615 187 P HA 0.046 nan 4.420 nan 0.000 0.271 187 P C -0.405 176.886 177.300 -0.015 0.000 1.218 187 P CA -0.095 62.982 63.100 -0.039 0.000 0.780 187 P CB 1.168 32.861 31.700 -0.011 0.000 0.901 188 D N 1.052 121.450 120.400 -0.003 0.000 2.289 188 D HA 0.059 4.708 4.640 0.014 0.000 0.207 188 D C 1.566 177.886 176.300 0.033 0.000 0.966 188 D CA 1.331 55.355 54.000 0.040 0.000 0.868 188 D CB -0.151 40.715 40.800 0.109 0.000 0.943 188 D HN 0.707 nan 8.370 nan 0.000 0.514 189 G N 0.479 109.292 108.800 0.022 0.000 2.179 189 G HA2 -0.308 3.660 3.960 0.014 0.000 0.220 189 G HA3 -0.308 3.660 3.960 0.014 0.000 0.220 189 G C 1.167 176.084 174.900 0.028 0.000 0.990 189 G CA 0.782 45.894 45.100 0.020 0.000 0.646 189 G HN 0.328 nan 8.290 nan 0.000 0.517 190 S N -0.182 115.544 115.700 0.042 0.000 2.383 190 S HA 0.306 4.784 4.470 0.014 0.000 0.227 190 S C 1.183 175.806 174.600 0.038 0.000 1.026 190 S CA 1.865 60.098 58.200 0.055 0.000 0.981 190 S CB -0.334 62.931 63.200 0.109 0.000 0.818 190 S HN 1.335 nan 8.310 nan 0.000 0.472 191 M N -0.251 119.361 119.600 0.020 0.000 2.603 191 M HA 0.433 4.921 4.480 0.014 0.000 0.275 191 M C -0.349 175.951 176.300 0.001 0.000 1.226 191 M CA -0.994 54.311 55.300 0.007 0.000 0.870 191 M CB 1.287 33.886 32.600 -0.003 0.000 1.716 191 M HN 0.007 nan 8.290 nan 0.000 0.482 192 T N -1.092 113.467 114.554 0.009 0.000 2.748 192 T HA 0.212 4.570 4.350 0.014 0.000 0.304 192 T C 0.595 175.317 174.700 0.038 0.000 1.041 192 T CA -0.154 61.968 62.100 0.037 0.000 1.033 192 T CB 0.662 69.557 68.868 0.045 0.000 0.995 192 T HN 0.646 nan 8.240 nan 0.000 0.536 193 F N 1.498 121.411 119.950 -0.062 0.000 2.095 193 F HA -0.032 4.503 4.527 0.013 0.000 0.298 193 F C 2.571 178.311 175.800 -0.099 0.000 1.104 193 F CA 1.871 59.821 58.000 -0.083 0.000 1.232 193 F CB -0.944 38.015 39.000 -0.069 0.000 0.987 193 F HN 0.715 nan 8.300 nan 0.000 0.475 194 A N -0.438 122.417 122.820 0.059 0.000 2.070 194 A HA -0.176 4.152 4.320 0.014 0.000 0.220 194 A C 2.068 179.576 177.584 -0.126 0.000 1.159 194 A CA 1.795 53.809 52.037 -0.037 0.000 0.656 194 A CB -0.750 18.285 19.000 0.058 0.000 0.800 194 A HN 0.603 nan 8.150 nan 0.000 0.453 195 E N -0.527 119.607 120.200 -0.111 0.000 2.112 195 E HA 0.044 4.402 4.350 0.014 0.000 0.190 195 E C 2.307 178.802 176.600 -0.175 0.000 0.979 195 E CA 0.649 56.988 56.400 -0.101 0.000 0.814 195 E CB -0.187 29.484 29.700 -0.049 0.000 0.762 195 E HN 0.607 nan 8.360 nan 0.000 0.460 196 A N 1.489 124.145 122.820 -0.274 0.000 1.933 196 A HA -0.232 4.097 4.320 0.014 0.000 0.218 196 A C 2.001 179.312 177.584 -0.454 0.000 1.175 196 A CA 1.532 53.353 52.037 -0.362 0.000 0.628 196 A CB -0.281 18.450 19.000 -0.448 0.000 0.814 196 A HN 0.018 nan 8.150 nan 0.000 0.444 197 K N -0.624 119.420 120.400 -0.594 0.000 2.002 197 K HA -0.155 4.174 4.320 0.014 0.000 0.209 197 K C 2.065 178.235 176.600 -0.717 0.000 1.048 197 K CA 1.564 57.405 56.287 -0.743 0.000 0.930 197 K CB -0.079 31.994 32.500 -0.712 0.000 0.714 197 K HN 0.349 nan 8.250 nan 0.000 0.438 198 E N 0.083 120.081 120.200 -0.337 0.000 2.106 198 E HA -0.149 4.209 4.350 0.014 0.000 0.192 198 E C 1.928 178.503 176.600 -0.042 0.000 0.984 198 E CA 1.098 57.446 56.400 -0.087 0.000 0.806 198 E CB -0.237 29.467 29.700 0.007 0.000 0.750 198 E HN 0.374 nan 8.360 nan 0.000 0.458 199 A N 1.424 124.195 122.820 -0.082 0.000 1.892 199 A HA -0.206 4.122 4.320 0.014 0.000 0.218 199 A C 2.266 179.862 177.584 0.021 0.000 1.188 199 A CA 1.611 53.647 52.037 -0.001 0.000 0.631 199 A CB -0.746 18.246 19.000 -0.014 0.000 0.822 199 A HN 0.273 nan 8.150 nan 0.000 0.447 200 L N -1.396 119.749 121.223 -0.129 0.000 2.012 200 L HA -0.170 4.178 4.340 0.014 0.000 0.210 200 L C 2.324 179.266 176.870 0.119 0.000 1.073 200 L CA 2.006 56.789 54.840 -0.095 0.000 0.748 200 L CB -0.984 40.911 42.059 -0.273 0.000 0.891 200 L HN 0.469 nan 8.230 nan 0.000 0.431 201 Y N 0.176 120.520 120.300 0.073 0.000 2.224 201 Y HA -0.199 4.359 4.550 0.013 0.000 0.289 201 Y C 2.534 178.488 175.900 0.091 0.000 1.146 201 Y CA 1.081 59.230 58.100 0.081 0.000 1.182 201 Y CB -1.169 37.315 38.460 0.040 0.000 0.983 201 Y HN 0.312 nan 8.280 nan 0.000 0.524 202 D N -1.330 119.215 120.400 0.243 0.000 2.178 202 D HA -0.216 4.432 4.640 0.014 0.000 0.201 202 D C 2.039 178.449 176.300 0.183 0.000 0.980 202 D CA 1.151 55.255 54.000 0.173 0.000 0.842 202 D CB -0.687 40.197 40.800 0.139 0.000 0.948 202 D HN 0.434 nan 8.370 nan 0.000 0.472 203 Y N 1.086 121.458 120.300 0.120 0.000 2.200 203 Y HA -0.108 4.450 4.550 0.014 0.000 0.290 203 Y C 2.087 178.057 175.900 0.116 0.000 1.137 203 Y CA 1.275 59.450 58.100 0.124 0.000 1.163 203 Y CB -0.171 38.371 38.460 0.137 0.000 0.988 203 Y HN -0.100 nan 8.280 nan 0.000 0.518 204 L N -0.832 120.518 121.223 0.212 0.000 2.127 204 L HA -0.102 4.246 4.340 0.014 0.000 0.203 204 L C 2.314 179.213 176.870 0.048 0.000 1.080 204 L CA 0.772 55.699 54.840 0.144 0.000 0.768 204 L CB -0.445 41.782 42.059 0.282 0.000 0.924 204 L HN 0.194 nan 8.230 nan 0.000 0.444 205 I N 0.365 120.975 120.570 0.067 0.000 2.145 205 I HA -0.266 3.912 4.170 0.014 0.000 0.244 205 I C -0.453 175.659 176.117 -0.008 0.000 1.075 205 I CA 1.843 63.159 61.300 0.027 0.000 1.332 205 I CB -1.350 36.670 38.000 0.033 0.000 1.033 205 I HN 0.225 nan 8.210 nan 0.000 0.410 206 P HA -0.094 nan 4.420 nan 0.000 0.219 206 P C 1.792 179.056 177.300 -0.060 0.000 1.150 206 P CA 1.430 64.503 63.100 -0.046 0.000 0.814 206 P CB -0.038 31.625 31.700 -0.062 0.000 0.787 207 I N -1.310 119.207 120.570 -0.089 0.000 2.252 207 I HA -0.205 3.973 4.170 0.014 0.000 0.245 207 I C 2.254 178.349 176.117 -0.036 0.000 1.102 207 I CA 1.295 62.547 61.300 -0.080 0.000 1.385 207 I CB -0.607 37.324 38.000 -0.117 0.000 1.064 207 I HN -0.145 nan 8.210 nan 0.000 0.414 208 I N 0.584 121.145 120.570 -0.016 0.000 2.127 208 I HA -0.267 3.912 4.170 0.014 0.000 0.241 208 I C 2.627 178.739 176.117 -0.008 0.000 1.075 208 I CA 1.359 62.658 61.300 -0.001 0.000 1.334 208 I CB -0.430 37.578 38.000 0.013 0.000 1.040 208 I HN 0.205 nan 8.210 nan 0.000 0.405 209 E N 0.387 120.580 120.200 -0.011 0.000 2.085 209 E HA -0.300 4.058 4.350 0.014 0.000 0.194 209 E C 2.061 178.653 176.600 -0.014 0.000 0.994 209 E CA 1.272 57.666 56.400 -0.011 0.000 0.801 209 E CB -0.462 29.231 29.700 -0.011 0.000 0.743 209 E HN 0.585 nan 8.360 nan 0.000 0.453 210 Q N 0.461 120.248 119.800 -0.020 0.000 2.119 210 Q HA -0.086 4.262 4.340 0.014 0.000 0.201 210 Q C 1.939 177.928 176.000 -0.018 0.000 0.972 210 Q CA 1.009 56.800 55.803 -0.021 0.000 0.847 210 Q CB 0.117 28.838 28.738 -0.027 0.000 0.903 210 Q HN 0.132 nan 8.270 nan 0.000 0.433 211 R N -0.558 119.930 120.500 -0.019 0.000 2.299 211 R HA 0.087 4.436 4.340 0.014 0.000 0.197 211 R C 2.071 178.363 176.300 -0.013 0.000 0.971 211 R CA 0.036 56.126 56.100 -0.017 0.000 1.030 211 R CB 0.153 30.442 30.300 -0.019 0.000 0.932 211 R HN 0.159 nan 8.270 nan 0.000 0.477 212 R N 0.405 120.899 120.500 -0.011 0.000 2.120 212 R HA -0.116 4.232 4.340 0.014 0.000 0.234 212 R C 1.775 178.069 176.300 -0.010 0.000 1.123 212 R CA 1.151 57.246 56.100 -0.009 0.000 0.975 212 R CB 0.092 30.388 30.300 -0.007 0.000 0.866 212 R HN 0.266 nan 8.270 nan 0.000 0.446 213 Q N -0.242 119.551 119.800 -0.011 0.000 2.324 213 Q HA 0.055 4.403 4.340 0.014 0.000 0.207 213 Q C 0.523 176.516 176.000 -0.012 0.000 0.928 213 Q CA 0.687 56.483 55.803 -0.011 0.000 0.890 213 Q CB 0.513 29.245 28.738 -0.011 0.000 1.001 213 Q HN 0.047 nan 8.270 nan 0.000 0.517 214 K N 1.923 122.315 120.400 -0.014 0.000 2.753 214 K HA 0.252 4.580 4.320 0.014 0.000 0.185 214 K C -2.611 173.979 176.600 -0.016 0.000 1.071 214 K CA -1.709 54.569 56.287 -0.014 0.000 0.999 214 K CB 1.218 33.709 32.500 -0.014 0.000 1.244 214 K HN -0.110 nan 8.250 nan 0.000 0.594 215 P HA 0.106 nan 4.420 nan 0.000 0.271 215 P C -0.046 177.242 177.300 -0.020 0.000 1.216 215 P CA -0.033 63.056 63.100 -0.018 0.000 0.776 215 P CB 1.495 33.185 31.700 -0.017 0.000 0.881 216 G N 0.413 109.199 108.800 -0.023 0.000 2.671 216 G HA2 0.299 4.267 3.960 0.014 0.000 0.275 216 G HA3 0.299 4.267 3.960 0.014 0.000 0.275 216 G C 0.502 175.385 174.900 -0.028 0.000 1.368 216 G CA -0.230 44.854 45.100 -0.026 0.000 1.044 216 G HN 0.439 nan 8.290 nan 0.000 0.543 217 T N -0.047 114.488 114.554 -0.031 0.000 3.107 217 T HA 0.092 4.451 4.350 0.014 0.000 0.249 217 T C 0.699 175.374 174.700 -0.043 0.000 1.096 217 T CA 0.415 62.496 62.100 -0.033 0.000 1.012 217 T CB -0.798 68.052 68.868 -0.029 0.000 0.977 217 T HN 0.634 nan 8.240 nan 0.000 0.527 218 D N 0.069 120.439 120.400 -0.051 0.000 2.377 218 D HA 0.257 4.905 4.640 0.014 0.000 0.245 218 D C 1.414 177.670 176.300 -0.073 0.000 1.196 218 D CA 0.069 54.025 54.000 -0.074 0.000 0.962 218 D CB 1.336 42.085 40.800 -0.084 0.000 1.127 218 D HN 0.109 nan 8.370 nan 0.000 0.471 219 A N 0.960 123.717 122.820 -0.105 0.000 1.933 219 A HA -0.115 4.213 4.320 0.014 0.000 0.218 219 A C 2.385 179.942 177.584 -0.045 0.000 1.175 219 A CA 0.982 52.970 52.037 -0.082 0.000 0.628 219 A CB -0.720 18.203 19.000 -0.128 0.000 0.814 219 A HN 0.654 nan 8.150 nan 0.000 0.444 220 I N -0.422 120.116 120.570 -0.053 0.000 2.163 220 I HA -0.225 3.953 4.170 0.014 0.000 0.240 220 I C 2.738 178.850 176.117 -0.008 0.000 1.081 220 I CA 1.363 62.657 61.300 -0.009 0.000 1.353 220 I CB -0.446 37.553 38.000 -0.002 0.000 1.054 220 I HN 0.229 nan 8.210 nan 0.000 0.407 221 S N 1.150 116.836 115.700 -0.022 0.000 2.368 221 S HA -0.235 4.243 4.470 0.014 0.000 0.226 221 S C 2.001 176.593 174.600 -0.013 0.000 1.044 221 S CA 1.803 59.992 58.200 -0.019 0.000 1.062 221 S CB -0.544 62.640 63.200 -0.026 0.000 0.931 221 S HN 0.319 nan 8.310 nan 0.000 0.440 222 I N 0.951 121.511 120.570 -0.017 0.000 2.127 222 I HA -0.176 4.003 4.170 0.014 0.000 0.241 222 I C 2.253 178.370 176.117 -0.001 0.000 1.075 222 I CA 1.053 62.346 61.300 -0.012 0.000 1.334 222 I CB -0.581 37.410 38.000 -0.015 0.000 1.040 222 I HN 0.145 nan 8.210 nan 0.000 0.405 223 V N 0.976 120.897 119.914 0.011 0.000 2.343 223 V HA -0.297 3.832 4.120 0.014 0.000 0.247 223 V C 2.673 178.783 176.094 0.028 0.000 1.051 223 V CA 2.029 64.348 62.300 0.030 0.000 1.036 223 V CB -0.943 30.911 31.823 0.052 0.000 0.654 223 V HN 0.518 nan 8.190 nan 0.000 0.451 224 A N 0.156 122.987 122.820 0.018 0.000 1.930 224 A HA -0.194 4.135 4.320 0.014 0.000 0.217 224 A C 1.814 179.402 177.584 0.005 0.000 1.175 224 A CA 2.013 54.058 52.037 0.014 0.000 0.627 224 A CB -0.642 18.362 19.000 0.007 0.000 0.815 224 A HN 0.660 nan 8.150 nan 0.000 0.443 225 N N -0.312 118.387 118.700 -0.002 0.000 2.314 225 N HA 0.271 5.020 4.740 0.014 0.000 0.200 225 N C 0.692 176.195 175.510 -0.013 0.000 1.135 225 N CA 0.288 53.333 53.050 -0.008 0.000 0.835 225 N CB 0.372 38.852 38.487 -0.012 0.000 0.989 225 N HN 0.452 nan 8.380 nan 0.000 0.478 226 G N -0.183 108.611 108.800 -0.010 0.000 2.572 226 G HA2 0.235 4.203 3.960 0.014 0.000 0.261 226 G HA3 0.235 4.203 3.960 0.014 0.000 0.261 226 G C -0.471 174.405 174.900 -0.039 0.000 1.197 226 G CA -0.346 44.740 45.100 -0.024 0.000 0.870 226 G HN 0.100 nan 8.290 nan 0.000 0.548 227 Q N -0.801 118.960 119.800 -0.066 0.000 2.340 227 Q HA 0.494 4.842 4.340 0.014 0.000 0.268 227 Q C -0.718 175.196 176.000 -0.144 0.000 1.031 227 Q CA -0.768 54.986 55.803 -0.081 0.000 0.804 227 Q CB 2.537 31.236 28.738 -0.065 0.000 1.286 227 Q HN 0.558 nan 8.270 nan 0.000 0.448 228 V N 0.096 119.912 119.914 -0.164 0.000 2.876 228 V HA 0.546 4.674 4.120 0.014 0.000 0.312 228 V C -0.026 175.985 176.094 -0.139 0.000 1.085 228 V CA -0.827 61.327 62.300 -0.244 0.000 0.945 228 V CB 1.838 33.353 31.823 -0.512 0.000 1.017 228 V HN 0.938 nan 8.190 nan 0.000 0.428 229 N N 2.357 120.984 118.700 -0.122 0.000 2.721 229 N HA -0.144 4.604 4.740 0.014 0.000 0.249 229 N C 1.148 176.629 175.510 -0.048 0.000 1.072 229 N CA 1.901 54.911 53.050 -0.066 0.000 0.710 229 N CB -1.198 37.266 38.487 -0.037 0.000 0.993 229 N HN 2.663 nan 8.380 nan 0.000 0.547 230 G N -1.117 107.649 108.800 -0.056 0.000 2.180 230 G HA2 -0.365 3.603 3.960 0.014 0.000 0.263 230 G HA3 -0.365 3.603 3.960 0.014 0.000 0.263 230 G C 0.045 174.925 174.900 -0.033 0.000 0.989 230 G CA 1.288 46.364 45.100 -0.041 0.000 0.692 230 G HN 1.036 nan 8.290 nan 0.000 0.526 231 R N -1.500 118.978 120.500 -0.036 0.000 2.837 231 R HA 0.788 5.136 4.340 0.014 0.000 0.271 231 R C -3.239 173.045 176.300 -0.027 0.000 0.993 231 R CA -2.548 53.537 56.100 -0.025 0.000 0.931 231 R CB 0.191 30.482 30.300 -0.014 0.000 1.206 231 R HN 0.033 nan 8.270 nan 0.000 0.474 232 P HA 0.048 nan 4.420 nan 0.000 0.269 232 P C -0.197 177.101 177.300 -0.004 0.000 1.209 232 P CA -0.312 62.780 63.100 -0.013 0.000 0.776 232 P CB 0.453 32.149 31.700 -0.007 0.000 0.876 233 I N 2.071 122.641 120.570 0.001 0.000 2.815 233 I HA -0.009 4.169 4.170 0.014 0.000 0.291 233 I C 0.732 176.873 176.117 0.041 0.000 1.209 233 I CA 0.229 61.549 61.300 0.034 0.000 1.431 233 I CB 0.521 38.551 38.000 0.051 0.000 1.351 233 I HN 0.423 nan 8.210 nan 0.000 0.585 234 T N 2.642 117.233 114.554 0.061 0.000 2.868 234 T HA 0.142 4.501 4.350 0.014 0.000 0.292 234 T C 1.100 175.815 174.700 0.024 0.000 1.028 234 T CA -0.345 61.777 62.100 0.037 0.000 1.059 234 T CB 1.439 70.329 68.868 0.037 0.000 0.991 234 T HN 0.692 nan 8.240 nan 0.000 0.531 235 S N 0.823 116.525 115.700 0.004 0.000 2.382 235 S HA -0.127 4.351 4.470 0.014 0.000 0.228 235 S C 1.672 176.244 174.600 -0.047 0.000 1.027 235 S CA 1.499 59.691 58.200 -0.014 0.000 0.991 235 S CB -0.615 62.576 63.200 -0.015 0.000 0.823 235 S HN 0.977 nan 8.310 nan 0.000 0.469 236 D N 0.985 121.353 120.400 -0.053 0.000 2.097 236 D HA -0.134 4.514 4.640 0.014 0.000 0.195 236 D C 1.924 178.160 176.300 -0.106 0.000 0.989 236 D CA 1.327 55.264 54.000 -0.105 0.000 0.827 236 D CB -0.072 40.685 40.800 -0.073 0.000 0.966 236 D HN 0.450 nan 8.370 nan 0.000 0.456 237 E N -0.158 120.028 120.200 -0.024 0.000 2.051 237 E HA -0.138 4.220 4.350 0.014 0.000 0.192 237 E C 2.184 178.804 176.600 0.034 0.000 0.991 237 E CA 1.008 57.418 56.400 0.017 0.000 0.799 237 E CB -0.210 29.602 29.700 0.186 0.000 0.748 237 E HN 0.370 nan 8.360 nan 0.000 0.449 238 A N 2.232 125.080 122.820 0.045 0.000 1.908 238 A HA -0.276 4.053 4.320 0.014 0.000 0.218 238 A C 2.091 179.689 177.584 0.023 0.000 1.181 238 A CA 2.090 54.157 52.037 0.050 0.000 0.627 238 A CB -0.568 18.456 19.000 0.040 0.000 0.818 238 A HN 0.269 nan 8.150 nan 0.000 0.445 239 K N -0.548 119.820 120.400 -0.054 0.000 2.057 239 K HA -0.109 4.220 4.320 0.014 0.000 0.206 239 K C 1.970 178.526 176.600 -0.073 0.000 1.050 239 K CA 1.393 57.621 56.287 -0.098 0.000 0.935 239 K CB -0.292 32.038 32.500 -0.284 0.000 0.715 239 K HN 0.353 nan 8.250 nan 0.000 0.439 240 R N -0.096 120.320 120.500 -0.140 0.000 2.115 240 R HA 0.119 4.468 4.340 0.014 0.000 0.226 240 R C 2.478 178.897 176.300 0.199 0.000 1.100 240 R CA 1.230 57.386 56.100 0.093 0.000 0.980 240 R CB -0.133 30.155 30.300 -0.020 0.000 0.875 240 R HN 0.251 nan 8.270 nan 0.000 0.445 241 M N -0.344 119.310 119.600 0.090 0.000 2.156 241 M HA -0.144 4.345 4.480 0.014 0.000 0.264 241 M C 2.252 178.589 176.300 0.061 0.000 1.067 241 M CA 1.274 56.623 55.300 0.082 0.000 1.131 241 M CB -0.315 32.354 32.600 0.115 0.000 1.368 241 M HN 0.290 nan 8.290 nan 0.000 0.416 242 C N 0.027 119.385 119.300 0.097 0.000 2.425 242 C HA -0.081 4.388 4.460 0.014 0.000 0.277 242 C C 2.802 177.832 174.990 0.067 0.000 1.280 242 C CA 1.054 60.152 59.018 0.134 0.000 1.744 242 C CB -1.738 26.108 27.740 0.177 0.000 1.989 242 C HN 0.727 nan 8.230 nan 0.000 0.491 243 G N 0.238 109.073 108.800 0.057 0.000 2.440 243 G HA2 -0.225 3.743 3.960 0.014 0.000 0.218 243 G HA3 -0.225 3.743 3.960 0.014 0.000 0.218 243 G C 1.510 175.885 174.900 -0.876 0.000 1.154 243 G CA 1.007 46.004 45.100 -0.173 0.000 0.767 243 G HN 0.470 nan 8.290 nan 0.000 0.552 244 L N 0.384 121.119 121.223 -0.813 0.000 2.109 244 L HA 0.198 4.546 4.340 0.014 0.000 0.207 244 L C 2.671 179.343 176.870 -0.329 0.000 1.086 244 L CA 1.151 55.557 54.840 -0.723 0.000 0.760 244 L CB -0.386 41.512 42.059 -0.268 0.000 0.910 244 L HN 0.202 nan 8.230 nan 0.000 0.437 245 L N -1.258 119.876 121.223 -0.149 0.000 2.127 245 L HA -0.220 4.128 4.340 0.014 0.000 0.211 245 L C 2.402 179.223 176.870 -0.082 0.000 1.089 245 L CA 1.014 55.862 54.840 0.013 0.000 0.757 245 L CB -0.657 41.517 42.059 0.191 0.000 0.899 245 L HN 0.373 nan 8.230 nan 0.000 0.434 246 L N -0.004 120.972 121.223 -0.412 0.000 1.993 246 L HA -0.107 4.242 4.340 0.014 0.000 0.206 246 L C 2.507 179.076 176.870 -0.502 0.000 1.074 246 L CA 1.965 56.256 54.840 -0.915 0.000 0.746 246 L CB -0.513 40.864 42.059 -1.137 0.000 0.896 246 L HN 0.134 nan 8.230 nan 0.000 0.435 247 V N -1.916 117.743 119.914 -0.425 0.000 2.626 247 V HA 0.030 4.158 4.120 0.014 0.000 0.252 247 V C 2.271 178.285 176.094 -0.132 0.000 1.067 247 V CA 1.508 63.658 62.300 -0.251 0.000 1.081 247 V CB -1.891 29.829 31.823 -0.172 0.000 0.686 247 V HN 0.461 nan 8.190 nan 0.000 0.468 248 G N 0.684 109.400 108.800 -0.140 0.000 2.432 248 G HA2 -0.014 3.955 3.960 0.014 0.000 0.219 248 G HA3 -0.014 3.955 3.960 0.014 0.000 0.219 248 G C 1.365 176.266 174.900 0.001 0.000 1.135 248 G CA 0.692 45.777 45.100 -0.026 0.000 0.767 248 G HN 0.848 nan 8.290 nan 0.000 0.550 249 G N -0.584 108.197 108.800 -0.032 0.000 3.337 249 G HA2 0.420 4.388 3.960 0.014 0.000 0.246 249 G HA3 0.420 4.388 3.960 0.014 0.000 0.246 249 G C 1.140 176.031 174.900 -0.015 0.000 1.131 249 G CA -0.223 44.876 45.100 -0.001 0.000 0.773 249 G HN 0.372 nan 8.290 nan 0.000 0.544 250 L N -0.949 120.251 121.223 -0.039 0.000 2.546 250 L HA 0.235 4.583 4.340 0.014 0.000 0.185 250 L C 2.310 179.184 176.870 0.007 0.000 1.247 250 L CA 0.423 55.239 54.840 -0.040 0.000 0.848 250 L CB -0.155 41.846 42.059 -0.097 0.000 1.133 250 L HN 0.049 nan 8.230 nan 0.000 0.504 251 D N -0.066 120.340 120.400 0.010 0.000 2.116 251 D HA -0.220 4.428 4.640 0.014 0.000 0.193 251 D C 2.002 178.348 176.300 0.076 0.000 0.998 251 D CA 2.229 56.251 54.000 0.036 0.000 0.836 251 D CB 0.065 40.890 40.800 0.042 0.000 0.951 251 D HN 0.417 nan 8.370 nan 0.000 0.449 252 T N -1.929 112.681 114.554 0.093 0.000 2.652 252 T HA -0.167 4.191 4.350 0.014 0.000 0.267 252 T C 2.185 177.000 174.700 0.192 0.000 1.039 252 T CA 1.767 63.948 62.100 0.134 0.000 1.153 252 T CB -0.983 67.954 68.868 0.115 0.000 0.863 252 T HN 0.014 nan 8.240 nan 0.000 0.428 253 V N 1.415 121.428 119.914 0.166 0.000 2.307 253 V HA -0.130 3.998 4.120 0.014 0.000 0.245 253 V C 2.983 179.213 176.094 0.225 0.000 1.045 253 V CA 1.389 63.822 62.300 0.223 0.000 1.024 253 V CB -0.798 31.122 31.823 0.161 0.000 0.651 253 V HN 0.387 nan 8.190 nan 0.000 0.449 254 V N 0.820 120.812 119.914 0.130 0.000 2.282 254 V HA -0.302 3.826 4.120 0.014 0.000 0.249 254 V C 2.294 178.435 176.094 0.079 0.000 1.057 254 V CA 2.433 64.783 62.300 0.083 0.000 1.032 254 V CB -0.803 31.032 31.823 0.019 0.000 0.645 254 V HN 0.588 nan 8.190 nan 0.000 0.447 255 N N -0.966 117.775 118.700 0.069 0.000 2.250 255 N HA -0.075 4.673 4.740 0.014 0.000 0.181 255 N C 1.717 177.240 175.510 0.022 0.000 1.017 255 N CA 1.223 54.248 53.050 -0.041 0.000 0.866 255 N CB -0.266 38.222 38.487 0.002 0.000 0.985 255 N HN 0.521 nan 8.380 nan 0.000 0.429 256 F N 2.165 122.202 119.950 0.145 0.000 2.113 256 F HA -0.010 4.525 4.527 0.014 0.000 0.297 256 F C 2.108 178.023 175.800 0.191 0.000 1.103 256 F CA 0.953 59.101 58.000 0.246 0.000 1.248 256 F CB -0.360 38.746 39.000 0.176 0.000 0.999 256 F HN -0.104 nan 8.300 nan 0.000 0.475 257 L N -0.663 120.640 121.223 0.132 0.000 2.046 257 L HA -0.248 4.100 4.340 0.014 0.000 0.208 257 L C 2.536 179.390 176.870 -0.027 0.000 1.077 257 L CA 1.452 56.356 54.840 0.107 0.000 0.747 257 L CB -0.996 41.301 42.059 0.397 0.000 0.896 257 L HN 0.085 nan 8.230 nan 0.000 0.432 258 S N -0.348 115.365 115.700 0.023 0.000 2.356 258 S HA -0.148 4.330 4.470 0.014 0.000 0.223 258 S C 1.793 176.197 174.600 -0.327 0.000 1.032 258 S CA 1.340 59.473 58.200 -0.111 0.000 1.005 258 S CB -0.377 62.741 63.200 -0.136 0.000 0.867 258 S HN 0.211 nan 8.310 nan 0.000 0.449 259 F N 2.181 121.939 119.950 -0.320 0.000 2.126 259 F HA -0.111 4.424 4.527 0.014 0.000 0.299 259 F C 2.782 178.093 175.800 -0.815 0.000 1.096 259 F CA 0.967 58.648 58.000 -0.532 0.000 1.255 259 F CB -0.979 37.709 39.000 -0.521 0.000 0.997 259 F HN 0.108 nan 8.300 nan 0.000 0.479 260 S N -0.467 114.898 115.700 -0.558 0.000 2.368 260 S HA -0.156 4.322 4.470 0.014 0.000 0.224 260 S C 2.097 176.516 174.600 -0.302 0.000 1.029 260 S CA 1.128 59.054 58.200 -0.456 0.000 0.988 260 S CB -0.224 62.718 63.200 -0.430 0.000 0.838 260 S HN 0.191 nan 8.310 nan 0.000 0.462 261 M N 1.333 120.663 119.600 -0.451 0.000 2.229 261 M HA -0.011 4.477 4.480 0.014 0.000 0.264 261 M C 2.199 178.300 176.300 -0.332 0.000 1.063 261 M CA 1.112 56.075 55.300 -0.562 0.000 1.114 261 M CB -1.212 30.586 32.600 -1.336 0.000 1.387 261 M HN 0.447 nan 8.290 nan 0.000 0.420 262 E N 0.043 120.061 120.200 -0.304 0.000 2.051 262 E HA -0.241 4.117 4.350 0.014 0.000 0.192 262 E C 1.993 178.530 176.600 -0.106 0.000 0.991 262 E CA 1.304 57.607 56.400 -0.162 0.000 0.799 262 E CB -0.207 29.435 29.700 -0.096 0.000 0.748 262 E HN 0.355 nan 8.360 nan 0.000 0.449 263 F N 1.430 121.204 119.950 -0.293 0.000 2.102 263 F HA -0.150 4.385 4.527 0.014 0.000 0.298 263 F C 1.979 177.710 175.800 -0.116 0.000 1.105 263 F CA 1.441 59.323 58.000 -0.197 0.000 1.239 263 F CB -0.318 38.550 39.000 -0.222 0.000 0.991 263 F HN 0.002 nan 8.300 nan 0.000 0.474 264 L N 0.038 121.140 121.223 -0.202 0.000 2.083 264 L HA -0.197 4.151 4.340 0.014 0.000 0.209 264 L C 2.789 179.400 176.870 -0.432 0.000 1.083 264 L CA 1.138 55.818 54.840 -0.266 0.000 0.752 264 L CB -1.279 40.788 42.059 0.014 0.000 0.899 264 L HN 0.268 nan 8.230 nan 0.000 0.433 265 A N 0.085 122.734 122.820 -0.285 0.000 1.972 265 A HA -0.197 4.131 4.320 0.014 0.000 0.219 265 A C 2.220 179.629 177.584 -0.292 0.000 1.169 265 A CA 1.577 53.420 52.037 -0.324 0.000 0.635 265 A CB -0.266 18.744 19.000 0.017 0.000 0.810 265 A HN 0.366 nan 8.150 nan 0.000 0.446 266 K N 0.054 120.285 120.400 -0.282 0.000 2.393 266 K HA 0.056 4.384 4.320 0.014 0.000 0.193 266 K C -0.016 176.399 176.600 -0.308 0.000 1.026 266 K CA 0.674 56.821 56.287 -0.233 0.000 1.064 266 K CB 0.251 32.662 32.500 -0.149 0.000 0.833 266 K HN 0.505 nan 8.250 nan 0.000 0.521 267 S N 0.106 115.536 115.700 -0.451 0.000 2.259 267 S HA 0.294 4.772 4.470 0.014 0.000 0.181 267 S C -2.531 171.914 174.600 -0.258 0.000 1.589 267 S CA -1.339 56.625 58.200 -0.393 0.000 1.234 267 S CB 1.360 64.121 63.200 -0.731 0.000 1.119 267 S HN -0.177 nan 8.310 nan 0.000 0.458 268 P HA -0.098 nan 4.420 nan 0.000 0.218 268 P C 1.435 178.667 177.300 -0.113 0.000 1.149 268 P CA 1.004 64.001 63.100 -0.171 0.000 0.817 268 P CB 0.176 31.795 31.700 -0.135 0.000 0.785 269 E N -0.932 119.202 120.200 -0.110 0.000 2.077 269 E HA -0.210 4.148 4.350 0.014 0.000 0.193 269 E C 1.933 178.445 176.600 -0.148 0.000 0.989 269 E CA 1.361 57.679 56.400 -0.136 0.000 0.800 269 E CB -0.733 28.851 29.700 -0.194 0.000 0.746 269 E HN 0.506 nan 8.360 nan 0.000 0.452 270 H N 0.295 119.323 119.070 -0.069 0.000 2.395 270 H HA 0.059 4.622 4.556 0.013 0.000 0.299 270 H C 2.277 177.704 175.328 0.163 0.000 1.070 270 H CA 1.104 57.197 56.048 0.076 0.000 1.356 270 H CB 0.069 29.873 29.762 0.070 0.000 1.401 270 H HN 0.005 nan 8.280 nan 0.000 0.524 271 R N 0.242 120.809 120.500 0.113 0.000 2.083 271 R HA -0.207 4.141 4.340 0.014 0.000 0.237 271 R C 2.255 178.593 176.300 0.064 0.000 1.137 271 R CA 1.644 57.776 56.100 0.053 0.000 0.951 271 R CB -0.222 30.012 30.300 -0.111 0.000 0.851 271 R HN 0.276 nan 8.270 nan 0.000 0.434 272 Q N 1.055 120.868 119.800 0.022 0.000 2.084 272 Q HA -0.192 4.156 4.340 0.014 0.000 0.202 272 Q C 1.810 177.839 176.000 0.049 0.000 0.978 272 Q CA 1.810 57.624 55.803 0.018 0.000 0.844 272 Q CB -0.159 28.571 28.738 -0.014 0.000 0.898 272 Q HN 0.341 nan 8.270 nan 0.000 0.426 273 E N -0.610 119.634 120.200 0.074 0.000 2.070 273 E HA -0.210 4.149 4.350 0.014 0.000 0.197 273 E C 1.766 178.447 176.600 0.134 0.000 1.004 273 E CA 1.466 57.935 56.400 0.116 0.000 0.805 273 E CB -0.168 29.638 29.700 0.177 0.000 0.744 273 E HN 0.444 nan 8.360 nan 0.000 0.451 274 L N 0.248 121.564 121.223 0.155 0.000 2.179 274 L HA -0.078 4.271 4.340 0.014 0.000 0.208 274 L C 2.458 179.366 176.870 0.065 0.000 1.096 274 L CA 0.338 55.232 54.840 0.090 0.000 0.779 274 L CB -0.227 41.867 42.059 0.058 0.000 0.922 274 L HN 0.212 nan 8.230 nan 0.000 0.443 275 I N 0.113 120.724 120.570 0.067 0.000 2.179 275 I HA -0.273 3.905 4.170 0.014 0.000 0.242 275 I C 2.379 178.520 176.117 0.040 0.000 1.088 275 I CA 1.518 62.847 61.300 0.050 0.000 1.357 275 I CB -0.145 37.881 38.000 0.043 0.000 1.051 275 I HN 0.238 nan 8.210 nan 0.000 0.409 276 E N 0.439 120.664 120.200 0.041 0.000 2.152 276 E HA -0.044 4.314 4.350 0.014 0.000 0.192 276 E C 0.419 177.042 176.600 0.038 0.000 0.983 276 E CA 0.613 57.033 56.400 0.034 0.000 0.818 276 E CB 0.228 29.946 29.700 0.031 0.000 0.758 276 E HN 0.348 nan 8.360 nan 0.000 0.467 277 R N 0.951 121.480 120.500 0.048 0.000 2.651 277 R HA 0.158 4.506 4.340 0.014 0.000 0.282 277 R C -2.247 174.077 176.300 0.041 0.000 1.565 277 R CA -1.276 54.852 56.100 0.047 0.000 1.661 277 R CB 0.762 31.099 30.300 0.061 0.000 1.189 277 R HN 0.067 nan 8.270 nan 0.000 0.621 278 P HA -0.200 nan 4.420 nan 0.000 0.222 278 P C 1.047 178.360 177.300 0.022 0.000 1.147 278 P CA 1.162 64.278 63.100 0.025 0.000 0.790 278 P CB 0.347 32.063 31.700 0.026 0.000 0.780 279 E N 1.153 121.369 120.200 0.027 0.000 2.338 279 E HA -0.168 4.190 4.350 0.014 0.000 0.197 279 E C 1.564 178.181 176.600 0.027 0.000 1.007 279 E CA 0.797 57.213 56.400 0.028 0.000 0.849 279 E CB -0.664 29.055 29.700 0.031 0.000 0.774 279 E HN 0.309 nan 8.360 nan 0.000 0.506 280 R N 0.180 120.695 120.500 0.025 0.000 2.310 280 R HA 0.251 4.599 4.340 0.014 0.000 0.202 280 R C 2.288 178.563 176.300 -0.042 0.000 0.933 280 R CA 0.158 56.270 56.100 0.021 0.000 1.054 280 R CB -0.146 30.189 30.300 0.059 0.000 0.985 280 R HN 0.202 nan 8.270 nan 0.000 0.489 281 I N 1.507 122.050 120.570 -0.045 0.000 2.208 281 I HA -0.203 3.975 4.170 0.014 0.000 0.245 281 I C -0.821 175.268 176.117 -0.046 0.000 1.097 281 I CA 1.357 62.609 61.300 -0.079 0.000 1.363 281 I CB -0.916 37.066 38.000 -0.029 0.000 1.051 281 I HN 0.041 nan 8.210 nan 0.000 0.413 282 P HA -0.172 nan 4.420 nan 0.000 0.215 282 P C 1.491 178.815 177.300 0.041 0.000 1.153 282 P CA 1.819 64.941 63.100 0.037 0.000 0.853 282 P CB -0.033 31.696 31.700 0.050 0.000 0.788 283 A N 0.019 122.859 122.820 0.033 0.000 1.933 283 A HA -0.110 4.218 4.320 0.014 0.000 0.218 283 A C 2.332 179.941 177.584 0.041 0.000 1.175 283 A CA 2.077 54.151 52.037 0.061 0.000 0.628 283 A CB -1.613 17.438 19.000 0.086 0.000 0.814 283 A HN 0.188 nan 8.150 nan 0.000 0.444 284 A N -0.814 121.931 122.820 -0.126 0.000 1.908 284 A HA -0.243 4.085 4.320 0.014 0.000 0.218 284 A C 2.427 179.943 177.584 -0.113 0.000 1.181 284 A CA 1.799 53.574 52.037 -0.436 0.000 0.627 284 A CB -1.544 16.787 19.000 -1.114 0.000 0.818 284 A HN 0.969 nan 8.150 nan 0.000 0.445 285 C N -0.576 118.710 119.300 -0.024 0.000 2.398 285 C HA -0.172 4.297 4.460 0.014 0.000 0.276 285 C C 2.577 177.647 174.990 0.134 0.000 1.222 285 C CA 2.010 61.093 59.018 0.108 0.000 1.746 285 C CB -1.133 26.678 27.740 0.117 0.000 2.039 285 C HN 0.684 nan 8.230 nan 0.000 0.470 286 E N 0.608 120.876 120.200 0.113 0.000 2.077 286 E HA -0.183 4.175 4.350 0.014 0.000 0.193 286 E C 2.071 178.723 176.600 0.087 0.000 0.989 286 E CA 1.896 58.367 56.400 0.119 0.000 0.800 286 E CB -0.414 29.383 29.700 0.161 0.000 0.746 286 E HN 0.784 nan 8.360 nan 0.000 0.452 287 E N -0.016 120.268 120.200 0.139 0.000 2.106 287 E HA -0.117 4.242 4.350 0.014 0.000 0.192 287 E C 1.951 178.602 176.600 0.084 0.000 0.984 287 E CA 1.099 57.580 56.400 0.136 0.000 0.806 287 E CB -0.333 29.536 29.700 0.282 0.000 0.750 287 E HN 0.343 nan 8.360 nan 0.000 0.458 288 L N -0.061 121.288 121.223 0.210 0.000 2.046 288 L HA -0.150 4.198 4.340 0.014 0.000 0.208 288 L C 2.542 179.641 176.870 0.381 0.000 1.077 288 L CA 0.926 55.955 54.840 0.315 0.000 0.747 288 L CB -0.437 41.881 42.059 0.432 0.000 0.896 288 L HN 0.206 nan 8.230 nan 0.000 0.432 289 L N -0.592 120.747 121.223 0.194 0.000 2.079 289 L HA -0.237 4.111 4.340 0.014 0.000 0.210 289 L C 2.876 179.508 176.870 -0.397 0.000 1.081 289 L CA 1.203 55.882 54.840 -0.269 0.000 0.752 289 L CB -0.464 41.221 42.059 -0.624 0.000 0.896 289 L HN 0.266 nan 8.230 nan 0.000 0.433 290 R N 0.201 120.505 120.500 -0.326 0.000 2.057 290 R HA -0.192 4.156 4.340 0.014 0.000 0.229 290 R C 2.479 178.612 176.300 -0.280 0.000 1.136 290 R CA 1.545 57.486 56.100 -0.264 0.000 0.952 290 R CB -0.089 30.150 30.300 -0.101 0.000 0.848 290 R HN 0.079 nan 8.270 nan 0.000 0.430 291 R N -0.298 119.980 120.500 -0.371 0.000 2.115 291 R HA -0.056 4.293 4.340 0.014 0.000 0.226 291 R C 0.503 176.251 176.300 -0.920 0.000 1.100 291 R CA 1.434 57.105 56.100 -0.715 0.000 0.980 291 R CB -0.060 29.609 30.300 -1.052 0.000 0.875 291 R HN 0.202 nan 8.270 nan 0.000 0.445 292 F N 0.123 119.956 119.950 -0.195 0.000 2.855 292 F HA 0.437 4.972 4.527 0.014 0.000 0.317 292 F C 0.307 176.006 175.800 -0.169 0.000 1.169 292 F CA -0.635 57.181 58.000 -0.306 0.000 1.299 292 F CB -0.063 38.755 39.000 -0.304 0.000 0.962 292 F HN -0.157 nan 8.300 nan 0.000 0.506 293 S N 1.678 117.306 115.700 -0.121 0.000 2.558 293 S HA 0.214 4.692 4.470 0.014 0.000 0.291 293 S C 1.003 175.480 174.600 -0.204 0.000 1.306 293 S CA 0.124 58.217 58.200 -0.178 0.000 1.056 293 S CB 0.417 63.469 63.200 -0.246 0.000 0.836 293 S HN 0.563 nan 8.310 nan 0.000 0.504 294 L N 2.445 123.583 121.223 -0.142 0.000 3.500 294 L HA 0.550 4.899 4.340 0.014 0.000 0.320 294 L C -0.754 176.041 176.870 -0.125 0.000 1.205 294 L CA -0.481 54.303 54.840 -0.092 0.000 1.117 294 L CB 0.194 42.381 42.059 0.214 0.000 1.542 294 L HN 0.343 nan 8.230 nan 0.000 0.622 295 V N 2.098 121.928 119.914 -0.141 0.000 2.539 295 V HA 0.788 4.916 4.120 0.014 0.000 0.292 295 V C 0.400 176.402 176.094 -0.154 0.000 1.045 295 V CA 0.131 62.373 62.300 -0.097 0.000 0.945 295 V CB 1.342 33.143 31.823 -0.037 0.000 0.993 295 V HN 0.345 nan 8.190 nan 0.000 0.464 296 A N 3.054 125.818 122.820 -0.093 0.000 2.855 296 A HA 0.601 4.930 4.320 0.014 0.000 0.313 296 A C -0.748 176.893 177.584 0.095 0.000 1.173 296 A CA -0.562 51.449 52.037 -0.043 0.000 0.753 296 A CB 0.302 19.202 19.000 -0.166 0.000 1.200 296 A HN 0.716 nan 8.150 nan 0.000 0.442 297 D N 0.397 120.885 120.400 0.146 0.000 2.466 297 D HA 0.756 5.404 4.640 0.014 0.000 0.262 297 D C 0.804 177.192 176.300 0.147 0.000 1.177 297 D CA 0.661 54.766 54.000 0.175 0.000 1.035 297 D CB 1.602 42.500 40.800 0.163 0.000 1.105 297 D HN 0.642 nan 8.370 nan 0.000 0.551 298 G N -0.993 107.847 108.800 0.066 0.000 2.921 298 G HA2 0.701 4.669 3.960 0.014 0.000 0.291 298 G HA3 0.701 4.669 3.960 0.014 0.000 0.291 298 G C -0.996 173.899 174.900 -0.009 0.000 1.370 298 G CA -0.507 44.601 45.100 0.012 0.000 0.847 298 G HN 0.200 nan 8.290 nan 0.000 0.532 299 R N -1.355 119.151 120.500 0.010 0.000 2.831 299 R HA 0.601 4.949 4.340 0.014 0.000 0.266 299 R C -1.508 174.863 176.300 0.119 0.000 1.051 299 R CA -0.782 55.356 56.100 0.065 0.000 0.943 299 R CB 1.808 32.185 30.300 0.129 0.000 1.228 299 R HN 0.573 nan 8.270 nan 0.000 0.467 300 I N 1.286 121.933 120.570 0.129 0.000 2.545 300 I HA 0.287 4.466 4.170 0.014 0.000 0.292 300 I C -0.705 175.483 176.117 0.119 0.000 1.040 300 I CA -1.039 60.342 61.300 0.135 0.000 1.068 300 I CB 1.400 39.451 38.000 0.085 0.000 1.251 300 I HN 0.228 nan 8.210 nan 0.000 0.424 301 L N 6.432 127.728 121.223 0.122 0.000 2.410 301 L HA 0.116 4.464 4.340 0.014 0.000 0.273 301 L C 1.588 178.454 176.870 -0.006 0.000 1.144 301 L CA 0.485 55.330 54.840 0.009 0.000 0.863 301 L CB 1.034 43.130 42.059 0.061 0.000 1.140 301 L HN 0.811 nan 8.230 nan 0.000 0.463 302 T N -1.441 113.072 114.554 -0.069 0.000 3.067 302 T HA 0.050 4.408 4.350 0.014 0.000 0.261 302 T C 0.737 175.415 174.700 -0.037 0.000 1.110 302 T CA 0.498 62.568 62.100 -0.050 0.000 1.113 302 T CB 0.134 68.948 68.868 -0.090 0.000 0.917 302 T HN 0.638 nan 8.240 nan 0.000 0.499 303 S N -0.327 115.356 115.700 -0.028 0.000 2.611 303 S HA 0.457 4.936 4.470 0.014 0.000 0.268 303 S C -2.080 172.539 174.600 0.030 0.000 1.156 303 S CA -1.201 57.001 58.200 0.003 0.000 0.817 303 S CB 0.913 64.116 63.200 0.005 0.000 1.122 303 S HN 0.054 nan 8.310 nan 0.000 0.466 304 D N 1.101 121.522 120.400 0.035 0.000 2.455 304 D HA 0.459 5.107 4.640 0.014 0.000 0.241 304 D C -0.902 175.467 176.300 0.115 0.000 1.138 304 D CA 1.110 55.137 54.000 0.046 0.000 0.877 304 D CB 0.031 40.844 40.800 0.022 0.000 1.187 304 D HN 0.532 nan 8.370 nan 0.000 0.451 305 Y N 0.679 120.917 120.300 -0.104 0.000 2.333 305 Y HA 0.147 4.705 4.550 0.013 0.000 0.319 305 Y C -1.130 174.698 175.900 -0.121 0.000 1.200 305 Y CA -0.968 57.019 58.100 -0.188 0.000 1.084 305 Y CB 1.108 39.315 38.460 -0.423 0.000 1.268 305 Y HN 0.348 nan 8.280 nan 0.000 0.422 306 E N 6.033 125.979 120.200 -0.423 0.000 2.223 306 E HA 0.329 4.687 4.350 0.014 0.000 0.282 306 E C -1.824 174.342 176.600 -0.723 0.000 1.046 306 E CA -0.352 55.797 56.400 -0.419 0.000 0.857 306 E CB 0.540 30.109 29.700 -0.218 0.000 1.055 306 E HN 0.443 nan 8.360 nan 0.000 0.409 307 F N 5.725 125.276 119.950 -0.665 0.000 2.496 307 F HA 0.241 4.775 4.527 0.013 0.000 0.341 307 F C -0.514 175.166 175.800 -0.200 0.000 1.134 307 F CA -0.683 56.991 58.000 -0.544 0.000 0.968 307 F CB 0.451 39.243 39.000 -0.347 0.000 1.205 307 F HN 0.651 nan 8.300 nan 0.000 0.436 308 H N 4.116 122.841 119.070 -0.574 0.000 2.626 308 H HA -0.186 4.378 4.556 0.013 0.000 0.317 308 H C 1.416 176.585 175.328 -0.264 0.000 1.140 308 H CA 1.182 56.957 56.048 -0.455 0.000 1.134 308 H CB -1.005 28.386 29.762 -0.617 0.000 1.486 308 H HN 1.195 nan 8.280 nan 0.000 0.417 309 G N -1.068 107.645 108.800 -0.146 0.000 2.162 309 G HA2 -0.302 3.666 3.960 0.014 0.000 0.260 309 G HA3 -0.302 3.666 3.960 0.014 0.000 0.260 309 G C 0.227 175.097 174.900 -0.050 0.000 0.976 309 G CA 0.347 45.400 45.100 -0.078 0.000 0.655 309 G HN 0.510 nan 8.290 nan 0.000 0.533 310 V N 0.322 120.180 119.914 -0.093 0.000 2.448 310 V HA 0.590 4.718 4.120 0.014 0.000 0.295 310 V C 0.280 176.304 176.094 -0.118 0.000 1.025 310 V CA -0.833 61.414 62.300 -0.089 0.000 0.859 310 V CB 1.854 33.572 31.823 -0.175 0.000 0.988 310 V HN 0.361 nan 8.190 nan 0.000 0.431 311 Q N 4.430 124.220 119.800 -0.017 0.000 2.323 311 Q HA 0.467 4.816 4.340 0.014 0.000 0.257 311 Q C -1.075 174.989 176.000 0.106 0.000 1.022 311 Q CA 0.299 56.120 55.803 0.029 0.000 0.919 311 Q CB 0.544 29.340 28.738 0.098 0.000 1.220 311 Q HN 0.688 nan 8.270 nan 0.000 0.427 312 L N 3.298 124.522 121.223 0.001 0.000 2.334 312 L HA 0.580 4.928 4.340 0.014 0.000 0.275 312 L C 0.026 176.962 176.870 0.110 0.000 1.036 312 L CA -0.903 53.994 54.840 0.096 0.000 0.807 312 L CB 1.483 43.501 42.059 -0.068 0.000 1.231 312 L HN 0.506 nan 8.230 nan 0.000 0.438 313 K N 2.158 122.641 120.400 0.138 0.000 2.207 313 K HA 0.277 4.605 4.320 0.014 0.000 0.255 313 K C -0.487 176.143 176.600 0.049 0.000 0.941 313 K CA -0.860 55.392 56.287 -0.058 0.000 0.825 313 K CB 1.714 33.931 32.500 -0.470 0.000 1.119 313 K HN 0.434 nan 8.250 nan 0.000 0.430 314 K N 1.897 122.307 120.400 0.016 0.000 2.504 314 K HA -0.112 4.216 4.320 0.014 0.000 0.278 314 K C 0.538 177.177 176.600 0.065 0.000 1.025 314 K CA 1.816 58.123 56.287 0.034 0.000 1.093 314 K CB -0.185 32.323 32.500 0.014 0.000 0.873 314 K HN 0.883 nan 8.250 nan 0.000 0.483 315 G N 3.183 112.039 108.800 0.093 0.000 2.217 315 G HA2 -0.220 3.748 3.960 0.014 0.000 0.246 315 G HA3 -0.220 3.748 3.960 0.014 0.000 0.246 315 G C -0.325 174.693 174.900 0.195 0.000 0.990 315 G CA 0.137 45.308 45.100 0.118 0.000 0.627 315 G HN 0.732 nan 8.290 nan 0.000 0.522 316 D N 1.569 122.137 120.400 0.281 0.000 2.455 316 D HA 0.365 5.013 4.640 0.014 0.000 0.241 316 D C 0.922 177.462 176.300 0.400 0.000 1.138 316 D CA 0.574 54.854 54.000 0.467 0.000 0.877 316 D CB 0.515 41.783 40.800 0.781 0.000 1.187 316 D HN 0.515 nan 8.370 nan 0.000 0.451 317 Q N 0.870 120.884 119.800 0.356 0.000 2.230 317 Q HA 0.586 4.934 4.340 0.014 0.000 0.248 317 Q C -0.301 175.918 176.000 0.365 0.000 0.915 317 Q CA -0.560 55.403 55.803 0.265 0.000 0.900 317 Q CB 2.305 31.121 28.738 0.130 0.000 1.229 317 Q HN 0.469 nan 8.270 nan 0.000 0.439 318 I N 2.561 123.304 120.570 0.289 0.000 2.478 318 I HA 0.246 4.425 4.170 0.014 0.000 0.287 318 I C -1.615 174.576 176.117 0.122 0.000 1.042 318 I CA -1.046 60.437 61.300 0.304 0.000 1.067 318 I CB 1.237 39.414 38.000 0.295 0.000 1.233 318 I HN 0.498 nan 8.210 nan 0.000 0.431 319 L N 8.334 129.646 121.223 0.149 0.000 2.331 319 L HA 0.439 4.788 4.340 0.014 0.000 0.278 319 L C -1.199 175.703 176.870 0.054 0.000 1.106 319 L CA 0.248 55.134 54.840 0.076 0.000 0.824 319 L CB 0.831 42.969 42.059 0.131 0.000 1.142 319 L HN 0.554 nan 8.230 nan 0.000 0.443 320 L N 7.560 128.777 121.223 -0.010 0.000 2.445 320 L HA 0.401 4.749 4.340 0.014 0.000 0.252 320 L C -2.250 174.681 176.870 0.101 0.000 1.105 320 L CA -1.666 53.109 54.840 -0.107 0.000 0.943 320 L CB 0.990 42.671 42.059 -0.631 0.000 1.277 320 L HN 0.491 nan 8.230 nan 0.000 0.465 321 P HA 0.118 nan 4.420 nan 0.000 0.269 321 P C 0.236 177.557 177.300 0.036 0.000 1.252 321 P CA -0.131 63.002 63.100 0.055 0.000 0.780 321 P CB 1.008 32.740 31.700 0.053 0.000 0.829 322 Q N 2.639 122.473 119.800 0.056 0.000 2.197 322 Q HA -0.217 4.131 4.340 0.014 0.000 0.207 322 Q C 1.881 177.831 176.000 -0.084 0.000 0.984 322 Q CA 1.732 57.541 55.803 0.011 0.000 0.869 322 Q CB -0.592 28.119 28.738 -0.045 0.000 0.906 322 Q HN 0.518 nan 8.270 nan 0.000 0.426 323 M N -0.409 119.082 119.600 -0.182 0.000 2.106 323 M HA -0.212 4.276 4.480 0.014 0.000 0.259 323 M C 1.408 177.599 176.300 -0.181 0.000 1.068 323 M CA 1.568 56.716 55.300 -0.254 0.000 1.100 323 M CB 0.005 32.326 32.600 -0.465 0.000 1.351 323 M HN 0.292 nan 8.290 nan 0.000 0.404 324 L N -0.651 120.498 121.223 -0.124 0.000 2.240 324 L HA -0.101 4.248 4.340 0.014 0.000 0.211 324 L C 2.351 179.180 176.870 -0.068 0.000 1.106 324 L CA 0.561 55.355 54.840 -0.077 0.000 0.793 324 L CB -0.420 41.621 42.059 -0.030 0.000 0.927 324 L HN 0.329 nan 8.230 nan 0.000 0.446 325 S N 0.431 116.098 115.700 -0.055 0.000 2.356 325 S HA -0.144 4.334 4.470 0.014 0.000 0.223 325 S C 2.021 176.590 174.600 -0.051 0.000 1.032 325 S CA 1.387 59.556 58.200 -0.051 0.000 1.005 325 S CB -0.683 62.489 63.200 -0.046 0.000 0.867 325 S HN 0.577 nan 8.310 nan 0.000 0.449 326 G N 1.082 109.857 108.800 -0.041 0.000 2.471 326 G HA2 -0.015 3.954 3.960 0.014 0.000 0.219 326 G HA3 -0.015 3.954 3.960 0.014 0.000 0.219 326 G C 1.183 176.036 174.900 -0.079 0.000 1.125 326 G CA 0.317 45.396 45.100 -0.035 0.000 0.775 326 G HN 0.455 nan 8.290 nan 0.000 0.548 327 L N 0.115 121.279 121.223 -0.098 0.000 2.509 327 L HA 0.167 4.515 4.340 0.014 0.000 0.222 327 L C 0.656 177.477 176.870 -0.083 0.000 1.123 327 L CA -0.268 54.507 54.840 -0.108 0.000 0.856 327 L CB 0.028 42.016 42.059 -0.118 0.000 0.985 327 L HN 0.022 nan 8.230 nan 0.000 0.456 328 D N 1.373 121.729 120.400 -0.073 0.000 2.382 328 D HA -0.100 4.548 4.640 0.014 0.000 0.259 328 D C 1.129 177.392 176.300 -0.061 0.000 1.224 328 D CA 0.350 54.310 54.000 -0.068 0.000 0.894 328 D CB 1.185 41.944 40.800 -0.068 0.000 1.127 328 D HN 0.160 nan 8.370 nan 0.000 0.487 329 E N 3.386 123.551 120.200 -0.059 0.000 2.267 329 E HA -0.219 4.140 4.350 0.014 0.000 0.197 329 E C 1.319 177.890 176.600 -0.048 0.000 0.998 329 E CA 0.835 57.204 56.400 -0.052 0.000 0.830 329 E CB 0.258 29.928 29.700 -0.050 0.000 0.751 329 E HN 0.438 nan 8.360 nan 0.000 0.491 330 R N -0.147 120.322 120.500 -0.051 0.000 2.280 330 R HA -0.033 4.316 4.340 0.014 0.000 0.207 330 R C 1.714 177.988 176.300 -0.043 0.000 1.043 330 R CA 0.989 57.060 56.100 -0.048 0.000 1.006 330 R CB 0.129 30.396 30.300 -0.055 0.000 0.885 330 R HN 0.264 nan 8.270 nan 0.000 0.467 331 E N -0.504 119.669 120.200 -0.045 0.000 2.330 331 E HA 0.117 4.475 4.350 0.014 0.000 0.200 331 E C -0.128 176.454 176.600 -0.031 0.000 0.922 331 E CA 0.259 56.635 56.400 -0.039 0.000 0.935 331 E CB 0.568 30.242 29.700 -0.044 0.000 0.917 331 E HN 0.208 nan 8.360 nan 0.000 0.491 332 N N 0.511 119.190 118.700 -0.035 0.000 2.397 332 N HA 0.304 5.052 4.740 0.014 0.000 0.291 332 N C -1.105 174.383 175.510 -0.036 0.000 1.065 332 N CA -0.206 52.826 53.050 -0.030 0.000 0.884 332 N CB 2.202 40.671 38.487 -0.030 0.000 1.551 332 N HN -0.034 nan 8.380 nan 0.000 0.487 333 A N 1.424 124.224 122.820 -0.033 0.000 2.498 333 A HA 0.479 4.807 4.320 0.014 0.000 0.239 333 A C 1.007 178.562 177.584 -0.049 0.000 1.068 333 A CA 0.525 52.536 52.037 -0.043 0.000 0.766 333 A CB -0.184 18.789 19.000 -0.045 0.000 1.003 333 A HN 1.243 nan 8.150 nan 0.000 0.497 334 A N 2.722 125.508 122.820 -0.057 0.000 2.466 334 A HA -0.091 4.237 4.320 0.014 0.000 0.295 334 A C -0.649 176.919 177.584 -0.027 0.000 1.465 334 A CA 0.663 52.667 52.037 -0.055 0.000 0.744 334 A CB -1.528 17.402 19.000 -0.117 0.000 1.098 334 A HN 0.774 nan 8.150 nan 0.000 0.402 335 P HA -0.191 nan 4.420 nan 0.000 0.219 335 P C 1.380 178.613 177.300 -0.112 0.000 1.146 335 P CA 1.257 64.312 63.100 -0.076 0.000 0.808 335 P CB -0.070 31.581 31.700 -0.082 0.000 0.779 336 M N -1.844 117.706 119.600 -0.085 0.000 2.492 336 M HA -0.020 4.469 4.480 0.014 0.000 0.262 336 M C 1.273 177.504 176.300 -0.116 0.000 1.090 336 M CA 0.564 55.792 55.300 -0.120 0.000 1.110 336 M CB -1.693 30.865 32.600 -0.069 0.000 1.407 336 M HN 0.083 nan 8.290 nan 0.000 0.470 337 H N 1.174 120.155 119.070 -0.147 0.000 2.767 337 H HA 0.210 4.774 4.556 0.013 0.000 0.316 337 H C -0.959 174.250 175.328 -0.198 0.000 1.059 337 H CA -0.077 55.898 56.048 -0.122 0.000 1.461 337 H CB 1.136 30.857 29.762 -0.068 0.000 1.475 337 H HN -0.172 nan 8.280 nan 0.000 0.531 338 V N 6.547 126.186 119.914 -0.459 0.000 2.385 338 V HA 0.041 4.169 4.120 0.014 0.000 0.269 338 V C 0.349 176.241 176.094 -0.337 0.000 1.043 338 V CA -0.134 61.863 62.300 -0.505 0.000 0.906 338 V CB 1.066 32.329 31.823 -0.934 0.000 0.995 338 V HN 0.721 nan 8.190 nan 0.000 0.467 339 D N 4.356 124.668 120.400 -0.147 0.000 2.473 339 D HA 0.293 4.942 4.640 0.014 0.000 0.253 339 D C 0.395 176.748 176.300 0.087 0.000 1.233 339 D CA -0.470 53.519 54.000 -0.018 0.000 0.908 339 D CB 1.302 42.190 40.800 0.147 0.000 1.170 339 D HN 0.262 nan 8.370 nan 0.000 0.558 340 F N 1.266 121.305 119.950 0.148 0.000 2.451 340 F HA -0.036 4.499 4.527 0.013 0.000 0.299 340 F C 2.281 178.137 175.800 0.094 0.000 1.101 340 F CA 0.436 58.509 58.000 0.123 0.000 1.436 340 F CB -0.343 38.747 39.000 0.151 0.000 1.074 340 F HN 0.244 nan 8.300 nan 0.000 0.553 341 S N -0.965 114.880 115.700 0.242 0.000 2.577 341 S HA 0.116 4.595 4.470 0.014 0.000 0.219 341 S C 0.670 175.340 174.600 0.118 0.000 0.962 341 S CA -0.439 57.857 58.200 0.160 0.000 0.921 341 S CB -0.173 63.102 63.200 0.125 0.000 0.789 341 S HN 0.136 nan 8.310 nan 0.000 0.497 342 R N 2.258 122.829 120.500 0.119 0.000 2.481 342 R HA -0.090 4.259 4.340 0.014 0.000 0.291 342 R C 1.613 177.957 176.300 0.075 0.000 0.934 342 R CA 0.172 56.323 56.100 0.085 0.000 1.116 342 R CB 0.158 30.507 30.300 0.081 0.000 0.895 342 R HN 0.444 nan 8.270 nan 0.000 0.410 343 Q N 2.737 122.570 119.800 0.054 0.000 2.124 343 Q HA -0.132 4.216 4.340 0.014 0.000 0.202 343 Q C -0.032 175.995 176.000 0.044 0.000 0.977 343 Q CA 1.505 57.336 55.803 0.046 0.000 0.850 343 Q CB 0.305 29.063 28.738 0.033 0.000 0.901 343 Q HN 0.325 nan 8.270 nan 0.000 0.429 344 K N 0.491 120.915 120.400 0.039 0.000 2.613 344 K HA 0.300 4.628 4.320 0.014 0.000 0.248 344 K C -1.802 174.821 176.600 0.039 0.000 0.959 344 K CA -0.376 55.932 56.287 0.034 0.000 0.855 344 K CB 2.009 34.521 32.500 0.020 0.000 1.143 344 K HN -0.071 nan 8.250 nan 0.000 0.437 345 V N 2.983 122.931 119.914 0.057 0.000 2.320 345 V HA 0.146 4.274 4.120 0.014 0.000 0.265 345 V C 0.209 176.340 176.094 0.062 0.000 1.048 345 V CA -0.433 61.916 62.300 0.083 0.000 0.865 345 V CB 0.932 32.837 31.823 0.137 0.000 1.043 345 V HN 0.672 nan 8.190 nan 0.000 0.474 346 S N 5.102 120.821 115.700 0.031 0.000 2.480 346 S HA 0.725 5.203 4.470 0.014 0.000 0.286 346 S C -0.559 174.052 174.600 0.019 0.000 1.180 346 S CA -0.394 57.790 58.200 -0.027 0.000 1.075 346 S CB 0.283 63.465 63.200 -0.031 0.000 0.996 346 S HN 1.094 nan 8.310 nan 0.000 0.487 347 H N -0.032 119.015 119.070 -0.039 0.000 2.967 347 H HA 0.532 5.096 4.556 0.014 0.000 0.318 347 H C -0.583 174.712 175.328 -0.055 0.000 1.375 347 H CA -0.449 55.558 56.048 -0.068 0.000 1.132 347 H CB 0.765 30.469 29.762 -0.096 0.000 1.848 347 H HN 0.332 nan 8.280 nan 0.000 0.524 348 T N -2.121 112.505 114.554 0.121 0.000 3.448 348 T HA 0.191 4.550 4.350 0.014 0.000 0.271 348 T C 0.340 175.101 174.700 0.100 0.000 1.002 348 T CA 0.032 62.186 62.100 0.089 0.000 0.995 348 T CB -0.391 68.484 68.868 0.012 0.000 1.153 348 T HN 0.629 nan 8.240 nan 0.000 0.510 349 T N 1.206 115.880 114.554 0.201 0.000 2.788 349 T HA 0.045 4.403 4.350 0.014 0.000 0.268 349 T C 0.529 175.023 174.700 -0.342 0.000 1.044 349 T CA 1.223 63.164 62.100 -0.266 0.000 1.139 349 T CB -0.366 68.062 68.868 -0.733 0.000 0.867 349 T HN 0.509 nan 8.240 nan 0.000 0.454 350 F N 1.172 121.135 119.950 0.022 0.000 2.692 350 F HA 0.450 4.984 4.527 0.012 0.000 0.303 350 F C 1.667 177.434 175.800 -0.054 0.000 1.114 350 F CA -0.192 57.788 58.000 -0.034 0.000 1.361 350 F CB -0.584 38.396 39.000 -0.034 0.000 1.063 350 F HN 0.300 nan 8.300 nan 0.000 0.550 351 G N 0.054 108.883 108.800 0.048 0.000 2.615 351 G HA2 -0.109 3.860 3.960 0.014 0.000 0.218 351 G HA3 -0.109 3.860 3.960 0.014 0.000 0.218 351 G C -1.353 173.562 174.900 0.026 0.000 1.339 351 G CA -0.429 44.612 45.100 -0.098 0.000 0.884 351 G HN 0.557 nan 8.290 nan 0.000 0.559 352 H N -1.092 117.858 119.070 -0.201 0.000 3.121 352 H HA 0.664 5.227 4.556 0.012 0.000 0.337 352 H C 0.466 175.799 175.328 0.009 0.000 1.198 352 H CA 1.886 57.907 56.048 -0.046 0.000 1.274 352 H CB 1.134 30.921 29.762 0.043 0.000 1.954 352 H HN 2.698 nan 8.280 nan 0.000 0.531 353 G N 1.247 109.860 108.800 -0.312 0.000 2.615 353 G HA2 -0.210 3.758 3.960 0.014 0.000 0.218 353 G HA3 -0.210 3.758 3.960 0.014 0.000 0.218 353 G C 1.039 175.914 174.900 -0.042 0.000 1.339 353 G CA 0.436 45.475 45.100 -0.102 0.000 0.884 353 G HN 1.450 nan 8.290 nan 0.000 0.559 354 S N -1.083 114.614 115.700 -0.005 0.000 2.515 354 S HA 0.009 4.487 4.470 0.014 0.000 0.231 354 S C 1.315 175.768 174.600 -0.246 0.000 0.987 354 S CA 1.676 59.786 58.200 -0.149 0.000 0.936 354 S CB -0.236 62.795 63.200 -0.281 0.000 0.766 354 S HN 0.730 nan 8.310 nan 0.000 0.528 355 H N 0.311 119.356 119.070 -0.041 0.000 2.529 355 H HA 0.347 4.911 4.556 0.014 0.000 0.277 355 H C 0.433 175.733 175.328 -0.047 0.000 1.004 355 H CA -0.384 55.643 56.048 -0.036 0.000 1.167 355 H CB 0.026 29.773 29.762 -0.025 0.000 1.445 355 H HN 0.370 nan 8.280 nan 0.000 0.554 356 L N 1.678 122.910 121.223 0.015 0.000 2.615 356 L HA -0.100 4.249 4.340 0.014 0.000 0.284 356 L C 0.587 177.455 176.870 -0.003 0.000 1.237 356 L CA 0.154 54.996 54.840 0.002 0.000 0.905 356 L CB 0.344 42.392 42.059 -0.020 0.000 1.149 356 L HN 0.294 nan 8.230 nan 0.000 0.499 357 C N 6.212 125.527 119.300 0.024 0.000 2.106 357 C HA -0.088 4.381 4.460 0.014 0.000 0.402 357 C C 1.873 176.792 174.990 -0.118 0.000 1.548 357 C CA -0.098 58.916 59.018 -0.007 0.000 1.432 357 C CB -1.313 26.462 27.740 0.057 0.000 2.584 357 C HN 0.915 nan 8.230 nan 0.000 0.604 358 L N 5.093 126.280 121.223 -0.060 0.000 2.291 358 L HA 0.065 4.413 4.340 0.014 0.000 0.214 358 L C 2.441 179.246 176.870 -0.109 0.000 1.120 358 L CA 1.456 56.256 54.840 -0.067 0.000 0.799 358 L CB -0.434 41.621 42.059 -0.006 0.000 0.925 358 L HN 0.967 nan 8.230 nan 0.000 0.446 359 G N -0.437 108.293 108.800 -0.116 0.000 3.026 359 G HA2 -0.093 3.876 3.960 0.014 0.000 0.208 359 G HA3 -0.093 3.876 3.960 0.014 0.000 0.208 359 G C 1.352 176.075 174.900 -0.295 0.000 1.169 359 G CA 0.082 45.108 45.100 -0.122 0.000 0.788 359 G HN 0.557 nan 8.290 nan 0.000 0.533 360 Q N -0.396 119.041 119.800 -0.605 0.000 2.124 360 Q HA -0.158 4.190 4.340 0.014 0.000 0.202 360 Q C 1.822 177.342 176.000 -0.800 0.000 0.977 360 Q CA 1.318 56.383 55.803 -1.232 0.000 0.850 360 Q CB -0.447 27.376 28.738 -1.525 0.000 0.901 360 Q HN 0.483 nan 8.270 nan 0.000 0.429 361 H N 0.259 119.153 119.070 -0.294 0.000 2.372 361 H HA -0.015 4.549 4.556 0.012 0.000 0.301 361 H C 2.173 177.449 175.328 -0.085 0.000 1.065 361 H CA 1.209 57.166 56.048 -0.153 0.000 1.364 361 H CB -0.112 29.589 29.762 -0.102 0.000 1.406 361 H HN 0.261 nan 8.280 nan 0.000 0.521 362 L N 1.422 122.655 121.223 0.017 0.000 2.017 362 L HA -0.052 4.296 4.340 0.014 0.000 0.208 362 L C 2.543 179.433 176.870 0.033 0.000 1.073 362 L CA 1.839 56.691 54.840 0.020 0.000 0.745 362 L CB -0.907 41.153 42.059 0.002 0.000 0.894 362 L HN 0.162 nan 8.230 nan 0.000 0.432 363 A N -0.284 122.540 122.820 0.008 0.000 1.883 363 A HA -0.240 4.089 4.320 0.014 0.000 0.217 363 A C 2.434 180.113 177.584 0.158 0.000 1.186 363 A CA 1.934 54.034 52.037 0.105 0.000 0.624 363 A CB -0.615 18.494 19.000 0.182 0.000 0.822 363 A HN 0.516 nan 8.150 nan 0.000 0.444 364 R N -1.270 119.298 120.500 0.113 0.000 2.091 364 R HA -0.165 4.183 4.340 0.014 0.000 0.238 364 R C 2.492 178.887 176.300 0.158 0.000 1.136 364 R CA 1.748 57.939 56.100 0.152 0.000 0.959 364 R CB -0.268 30.104 30.300 0.120 0.000 0.856 364 R HN 0.501 nan 8.270 nan 0.000 0.437 365 R N 1.330 121.912 120.500 0.136 0.000 2.075 365 R HA -0.112 4.236 4.340 0.014 0.000 0.232 365 R C 1.821 178.253 176.300 0.221 0.000 1.126 365 R CA 1.591 57.781 56.100 0.149 0.000 0.963 365 R CB -0.058 30.311 30.300 0.113 0.000 0.858 365 R HN 0.264 nan 8.270 nan 0.000 0.435 366 E N -0.177 120.172 120.200 0.248 0.000 2.085 366 E HA -0.219 4.139 4.350 0.014 0.000 0.194 366 E C 1.965 178.851 176.600 0.476 0.000 0.994 366 E CA 1.690 58.355 56.400 0.440 0.000 0.801 366 E CB -0.182 29.721 29.700 0.337 0.000 0.743 366 E HN 0.399 nan 8.360 nan 0.000 0.453 367 I N 0.674 121.457 120.570 0.354 0.000 2.163 367 I HA -0.253 3.926 4.170 0.014 0.000 0.240 367 I C 2.352 178.611 176.117 0.237 0.000 1.081 367 I CA 0.956 62.456 61.300 0.334 0.000 1.353 367 I CB -0.152 38.062 38.000 0.355 0.000 1.054 367 I HN 0.063 nan 8.210 nan 0.000 0.407 368 I N -0.084 120.604 120.570 0.197 0.000 2.179 368 I HA -0.274 3.904 4.170 0.014 0.000 0.242 368 I C 2.520 178.717 176.117 0.132 0.000 1.088 368 I CA 1.248 62.631 61.300 0.138 0.000 1.357 368 I CB -0.329 37.741 38.000 0.117 0.000 1.051 368 I HN 0.011 nan 8.210 nan 0.000 0.409 369 V N 0.411 120.429 119.914 0.173 0.000 2.343 369 V HA -0.304 3.824 4.120 0.014 0.000 0.247 369 V C 2.494 178.656 176.094 0.114 0.000 1.051 369 V CA 2.494 64.891 62.300 0.161 0.000 1.036 369 V CB -0.883 31.086 31.823 0.244 0.000 0.654 369 V HN 0.486 nan 8.190 nan 0.000 0.451 370 T N 0.507 115.136 114.554 0.125 0.000 2.622 370 T HA -0.188 4.170 4.350 0.014 0.000 0.266 370 T C 1.882 176.608 174.700 0.043 0.000 1.047 370 T CA 1.839 63.965 62.100 0.044 0.000 1.159 370 T CB -0.368 68.572 68.868 0.119 0.000 0.863 370 T HN 0.295 nan 8.240 nan 0.000 0.422 371 L N 0.459 121.721 121.223 0.064 0.000 2.013 371 L HA -0.179 4.169 4.340 0.014 0.000 0.212 371 L C 2.750 179.663 176.870 0.071 0.000 1.073 371 L CA 1.611 56.483 54.840 0.053 0.000 0.753 371 L CB -0.532 41.552 42.059 0.042 0.000 0.890 371 L HN 0.251 nan 8.230 nan 0.000 0.432 372 K N -0.463 119.974 120.400 0.062 0.000 2.026 372 K HA -0.161 4.167 4.320 0.014 0.000 0.208 372 K C 2.115 178.738 176.600 0.038 0.000 1.048 372 K CA 1.199 57.517 56.287 0.050 0.000 0.929 372 K CB -0.077 32.452 32.500 0.048 0.000 0.713 372 K HN 0.250 nan 8.250 nan 0.000 0.439 373 E N 0.044 120.263 120.200 0.032 0.000 2.107 373 E HA -0.171 4.187 4.350 0.014 0.000 0.191 373 E C 1.712 178.273 176.600 -0.064 0.000 0.982 373 E CA 0.639 57.029 56.400 -0.015 0.000 0.809 373 E CB -0.168 29.522 29.700 -0.016 0.000 0.756 373 E HN 0.449 nan 8.360 nan 0.000 0.459 374 W N 1.497 122.667 121.300 -0.217 0.000 2.355 374 W HA -0.100 4.568 4.660 0.013 0.000 0.309 374 W C 1.887 178.286 176.519 -0.199 0.000 1.206 374 W CA 0.968 58.128 57.345 -0.308 0.000 1.284 374 W CB -0.366 28.834 29.460 -0.434 0.000 1.145 374 W HN 0.028 nan 8.180 nan 0.000 0.502 375 L N 0.045 121.387 121.223 0.199 0.000 2.275 375 L HA -0.193 4.155 4.340 0.014 0.000 0.215 375 L C 2.346 179.244 176.870 0.046 0.000 1.119 375 L CA 1.397 56.341 54.840 0.173 0.000 0.790 375 L CB -0.998 41.155 42.059 0.157 0.000 0.919 375 L HN -0.149 nan 8.230 nan 0.000 0.443 376 T N -0.652 113.896 114.554 -0.010 0.000 2.812 376 T HA -0.098 4.260 4.350 0.014 0.000 0.264 376 T C 2.038 176.679 174.700 -0.099 0.000 1.042 376 T CA 1.188 63.263 62.100 -0.041 0.000 1.140 376 T CB 0.024 68.870 68.868 -0.038 0.000 0.870 376 T HN 0.321 nan 8.240 nan 0.000 0.445 377 R N 0.073 120.455 120.500 -0.196 0.000 2.156 377 R HA 0.318 4.666 4.340 0.014 0.000 0.207 377 R C 0.518 176.604 176.300 -0.357 0.000 1.040 377 R CA 0.665 56.601 56.100 -0.273 0.000 1.013 377 R CB 0.323 30.413 30.300 -0.350 0.000 0.931 377 R HN 0.312 nan 8.270 nan 0.000 0.465 378 I N 2.111 122.396 120.570 -0.475 0.000 2.925 378 I HA 0.182 4.361 4.170 0.014 0.000 0.296 378 I C -1.957 174.144 176.117 -0.027 0.000 1.413 378 I CA -1.609 59.395 61.300 -0.493 0.000 0.932 378 I CB 1.878 39.128 38.000 -1.250 0.000 1.873 378 I HN -0.133 nan 8.210 nan 0.000 0.619 379 P HA -0.101 nan 4.420 nan 0.000 0.220 379 P C 0.219 177.618 177.300 0.165 0.000 1.148 379 P CA 1.318 64.500 63.100 0.137 0.000 0.803 379 P CB 0.369 32.102 31.700 0.054 0.000 0.782 380 D N -0.220 120.282 120.400 0.170 0.000 2.481 380 D HA 0.419 5.068 4.640 0.014 0.000 0.246 380 D C -0.923 175.545 176.300 0.280 0.000 1.109 380 D CA -0.749 53.311 54.000 0.100 0.000 0.845 380 D CB 0.701 41.544 40.800 0.072 0.000 1.160 380 D HN -0.076 nan 8.370 nan 0.000 0.534 381 F N 0.261 120.292 119.950 0.136 0.000 2.668 381 F HA 0.790 5.324 4.527 0.013 0.000 0.309 381 F C -1.043 174.829 175.800 0.120 0.000 1.117 381 F CA -0.863 57.271 58.000 0.223 0.000 0.951 381 F CB 1.208 40.397 39.000 0.315 0.000 1.323 381 F HN 0.056 nan 8.300 nan 0.000 0.451 382 S N 1.294 117.166 115.700 0.287 0.000 2.618 382 S HA 0.627 5.105 4.470 0.014 0.000 0.277 382 S C -1.045 173.660 174.600 0.174 0.000 1.138 382 S CA -0.793 57.471 58.200 0.107 0.000 0.844 382 S CB 1.787 65.024 63.200 0.061 0.000 1.127 382 S HN 0.594 nan 8.310 nan 0.000 0.474 383 I N 2.172 122.791 120.570 0.081 0.000 2.710 383 I HA 0.131 4.309 4.170 0.014 0.000 0.286 383 I C 1.113 177.269 176.117 0.066 0.000 1.181 383 I CA -0.250 61.092 61.300 0.070 0.000 1.430 383 I CB -0.411 37.606 38.000 0.029 0.000 1.367 383 I HN 0.825 nan 8.210 nan 0.000 0.577 384 A N 9.003 131.861 122.820 0.064 0.000 2.584 384 A HA 0.173 4.502 4.320 0.014 0.000 0.239 384 A C -2.031 175.568 177.584 0.024 0.000 1.043 384 A CA -0.607 51.453 52.037 0.039 0.000 0.756 384 A CB -1.028 17.989 19.000 0.028 0.000 0.963 384 A HN 0.518 nan 8.150 nan 0.000 0.511 385 P HA 0.216 nan 4.420 nan 0.000 0.262 385 P C 1.192 178.498 177.300 0.009 0.000 1.182 385 P CA 1.863 64.970 63.100 0.011 0.000 0.761 385 P CB 0.566 32.269 31.700 0.006 0.000 0.795 386 G N 2.333 111.140 108.800 0.011 0.000 2.284 386 G HA2 -0.249 3.720 3.960 0.014 0.000 0.247 386 G HA3 -0.249 3.720 3.960 0.014 0.000 0.247 386 G C 0.462 175.370 174.900 0.013 0.000 1.012 386 G CA 0.024 45.130 45.100 0.011 0.000 0.618 386 G HN 0.863 nan 8.290 nan 0.000 0.521 387 A N 0.545 123.373 122.820 0.015 0.000 2.488 387 A HA 0.605 4.933 4.320 0.014 0.000 0.249 387 A C 0.415 178.011 177.584 0.020 0.000 1.083 387 A CA 0.539 52.585 52.037 0.015 0.000 0.768 387 A CB 0.188 19.197 19.000 0.016 0.000 1.017 387 A HN 0.544 nan 8.150 nan 0.000 0.496 388 Q N 2.149 121.962 119.800 0.021 0.000 2.325 388 Q HA 0.377 4.725 4.340 0.014 0.000 0.262 388 Q C -0.710 175.306 176.000 0.026 0.000 0.968 388 Q CA -0.745 55.078 55.803 0.034 0.000 0.877 388 Q CB 1.810 30.572 28.738 0.039 0.000 1.253 388 Q HN 0.629 nan 8.270 nan 0.000 0.448 389 I N 3.253 123.843 120.570 0.034 0.000 2.471 389 I HA 0.032 4.210 4.170 0.014 0.000 0.286 389 I C 0.329 176.420 176.117 -0.043 0.000 1.079 389 I CA 0.028 61.307 61.300 -0.035 0.000 1.398 389 I CB 0.287 38.263 38.000 -0.040 0.000 1.403 389 I HN 0.470 nan 8.210 nan 0.000 0.530 390 Q N 6.062 125.785 119.800 -0.128 0.000 2.241 390 Q HA 0.421 4.769 4.340 0.014 0.000 0.254 390 Q C -0.660 175.196 176.000 -0.241 0.000 0.917 390 Q CA -0.522 55.246 55.803 -0.057 0.000 0.919 390 Q CB 1.689 30.415 28.738 -0.019 0.000 1.237 390 Q HN 0.497 nan 8.270 nan 0.000 0.434 391 H N -0.135 118.982 119.070 0.079 0.000 2.651 391 H HA 0.546 5.111 4.556 0.014 0.000 0.353 391 H C -0.372 175.025 175.328 0.117 0.000 1.178 391 H CA -0.807 55.307 56.048 0.110 0.000 1.224 391 H CB 1.577 31.466 29.762 0.211 0.000 1.702 391 H HN 0.419 nan 8.280 nan 0.000 0.550 392 K N -0.470 120.081 120.400 0.253 0.000 2.435 392 K HA 0.739 5.067 4.320 0.014 0.000 0.251 392 K C -1.037 175.731 176.600 0.280 0.000 0.954 392 K CA -1.042 55.372 56.287 0.212 0.000 0.820 392 K CB 2.482 35.064 32.500 0.136 0.000 1.292 392 K HN 0.396 nan 8.250 nan 0.000 0.436 393 S N 0.141 116.006 115.700 0.276 0.000 2.513 393 S HA 0.892 5.370 4.470 0.014 0.000 0.299 393 S C -0.573 174.200 174.600 0.289 0.000 1.087 393 S CA 0.191 58.602 58.200 0.352 0.000 1.012 393 S CB 1.332 64.756 63.200 0.372 0.000 1.044 393 S HN 1.021 nan 8.310 nan 0.000 0.485 394 G N 2.782 111.737 108.800 0.259 0.000 2.393 394 G HA2 0.228 4.196 3.960 0.014 0.000 0.264 394 G HA3 0.228 4.196 3.960 0.014 0.000 0.264 394 G C 0.301 175.237 174.900 0.061 0.000 1.221 394 G CA -0.292 44.855 45.100 0.079 0.000 0.912 394 G HN 0.605 nan 8.290 nan 0.000 0.483 395 I N 0.014 120.627 120.570 0.072 0.000 2.179 395 I HA -0.013 4.165 4.170 0.014 0.000 0.242 395 I C 0.581 176.728 176.117 0.050 0.000 1.088 395 I CA 1.227 62.565 61.300 0.064 0.000 1.357 395 I CB -0.127 37.900 38.000 0.045 0.000 1.051 395 I HN 0.014 nan 8.210 nan 0.000 0.409 396 V N 1.205 121.162 119.914 0.072 0.000 2.326 396 V HA 0.243 4.371 4.120 0.014 0.000 0.281 396 V C 0.066 176.237 176.094 0.127 0.000 1.015 396 V CA -0.545 61.804 62.300 0.082 0.000 0.823 396 V CB 1.054 32.929 31.823 0.086 0.000 1.009 396 V HN 0.105 nan 8.190 nan 0.000 0.436 397 S N 2.842 118.628 115.700 0.143 0.000 2.603 397 S HA 0.806 5.284 4.470 0.014 0.000 0.268 397 S C 0.612 175.427 174.600 0.358 0.000 1.317 397 S CA 0.327 58.681 58.200 0.256 0.000 1.012 397 S CB 1.533 64.868 63.200 0.226 0.000 0.926 397 S HN 1.132 nan 8.310 nan 0.000 0.539 398 G N -0.316 108.672 108.800 0.314 0.000 2.561 398 G HA2 0.523 4.491 3.960 0.014 0.000 0.310 398 G HA3 0.523 4.491 3.960 0.014 0.000 0.310 398 G C -1.900 172.849 174.900 -0.252 0.000 1.292 398 G CA -0.504 44.545 45.100 -0.085 0.000 0.811 398 G HN 0.637 nan 8.290 nan 0.000 0.482 399 V N 0.960 120.613 119.914 -0.435 0.000 2.448 399 V HA 0.318 4.447 4.120 0.014 0.000 0.295 399 V C 0.917 176.864 176.094 -0.244 0.000 1.025 399 V CA -0.359 61.677 62.300 -0.440 0.000 0.859 399 V CB 1.352 32.857 31.823 -0.530 0.000 0.988 399 V HN 0.861 nan 8.190 nan 0.000 0.431 400 Q N 2.848 122.527 119.800 -0.202 0.000 2.083 400 Q HA 0.215 4.563 4.340 0.014 0.000 0.198 400 Q C 0.638 176.583 176.000 -0.091 0.000 0.969 400 Q CA 1.454 57.194 55.803 -0.105 0.000 0.838 400 Q CB 0.366 29.061 28.738 -0.070 0.000 0.900 400 Q HN 0.898 nan 8.270 nan 0.000 0.436 401 A N 0.060 122.813 122.820 -0.111 0.000 2.605 401 A HA 0.550 4.878 4.320 0.014 0.000 0.294 401 A C -2.023 175.522 177.584 -0.065 0.000 1.062 401 A CA -0.633 51.367 52.037 -0.061 0.000 0.682 401 A CB 1.439 20.420 19.000 -0.031 0.000 1.278 401 A HN 0.085 nan 8.150 nan 0.000 0.410 402 L N 2.427 123.649 121.223 -0.002 0.000 2.489 402 L HA 0.510 4.858 4.340 0.014 0.000 0.257 402 L C -2.662 174.255 176.870 0.078 0.000 1.215 402 L CA -1.518 53.330 54.840 0.014 0.000 0.915 402 L CB 1.732 43.798 42.059 0.013 0.000 1.146 402 L HN 0.430 nan 8.230 nan 0.000 0.494 403 P HA 0.268 nan 4.420 nan 0.000 0.282 403 P C -0.976 176.391 177.300 0.112 0.000 1.274 403 P CA 0.105 63.254 63.100 0.083 0.000 0.770 403 P CB 0.903 32.630 31.700 0.045 0.000 0.867 404 L N 3.910 125.245 121.223 0.188 0.000 2.342 404 L HA 0.729 5.077 4.340 0.014 0.000 0.271 404 L C 0.412 177.443 176.870 0.269 0.000 1.008 404 L CA -1.233 53.781 54.840 0.290 0.000 0.818 404 L CB 2.252 44.557 42.059 0.409 0.000 1.296 404 L HN 0.202 nan 8.230 nan 0.000 0.427 405 V N -1.175 118.923 119.914 0.307 0.000 3.007 405 V HA 0.800 4.928 4.120 0.014 0.000 0.311 405 V C -1.578 174.746 176.094 0.383 0.000 1.120 405 V CA -0.586 61.770 62.300 0.092 0.000 0.980 405 V CB 1.785 33.605 31.823 -0.004 0.000 1.033 405 V HN 0.968 nan 8.190 nan 0.000 0.429 406 W N 0.694 122.068 121.300 0.123 0.000 3.005 406 W HA 0.765 5.434 4.660 0.015 0.000 0.343 406 W C -1.620 174.937 176.519 0.063 0.000 1.243 406 W CA -0.697 56.720 57.345 0.119 0.000 1.186 406 W CB 0.992 30.546 29.460 0.157 0.000 1.453 406 W HN 0.658 nan 8.180 nan 0.000 0.575 407 D N 1.840 122.402 120.400 0.269 0.000 2.347 407 D HA 0.353 5.001 4.640 0.014 0.000 0.235 407 D C -1.499 174.948 176.300 0.245 0.000 1.149 407 D CA -2.544 51.544 54.000 0.147 0.000 0.850 407 D CB 1.853 42.719 40.800 0.109 0.000 1.061 407 D HN 0.047 nan 8.370 nan 0.000 0.487 408 P HA -0.053 nan 4.420 nan 0.000 0.225 408 P C 0.827 178.202 177.300 0.125 0.000 1.148 408 P CA 0.741 63.973 63.100 0.221 0.000 0.779 408 P CB 0.213 31.989 31.700 0.127 0.000 0.780 409 A N -0.455 122.417 122.820 0.088 0.000 2.119 409 A HA -0.082 4.246 4.320 0.014 0.000 0.217 409 A C 1.895 179.513 177.584 0.056 0.000 1.153 409 A CA 1.834 53.905 52.037 0.057 0.000 0.692 409 A CB -1.426 17.598 19.000 0.040 0.000 0.799 409 A HN 0.337 nan 8.150 nan 0.000 0.458 410 T N -2.753 111.849 114.554 0.080 0.000 3.105 410 T HA 0.209 4.567 4.350 0.014 0.000 0.253 410 T C 0.747 175.475 174.700 0.046 0.000 1.047 410 T CA 0.553 62.691 62.100 0.064 0.000 0.944 410 T CB -0.660 68.256 68.868 0.080 0.000 1.016 410 T HN 0.466 nan 8.240 nan 0.000 0.544 411 T N 0.161 114.740 114.554 0.043 0.000 2.897 411 T HA 0.692 5.050 4.350 0.014 0.000 0.278 411 T C -0.752 173.930 174.700 -0.029 0.000 0.981 411 T CA -0.926 61.161 62.100 -0.022 0.000 0.973 411 T CB 1.703 70.547 68.868 -0.040 0.000 1.092 411 T HN 0.572 nan 8.240 nan 0.000 0.543 412 K N -0.428 119.932 120.400 -0.066 0.000 2.525 412 K HA 0.735 5.064 4.320 0.014 0.000 0.254 412 K C -1.047 175.511 176.600 -0.070 0.000 0.934 412 K CA -1.085 55.172 56.287 -0.051 0.000 0.802 412 K CB 1.806 34.285 32.500 -0.035 0.000 1.295 412 K HN 0.777 nan 8.250 nan 0.000 0.433 413 A N 2.415 125.205 122.820 -0.050 0.000 2.363 413 A HA 0.677 5.005 4.320 0.014 0.000 0.270 413 A C -0.472 177.089 177.584 -0.039 0.000 1.121 413 A CA -0.430 51.577 52.037 -0.050 0.000 0.800 413 A CB 0.732 19.712 19.000 -0.033 0.000 1.052 413 A HN 0.533 nan 8.150 nan 0.000 0.493 414 V N 0.000 119.890 119.914 -0.040 0.000 2.409 414 V HA 0.000 4.128 4.120 0.014 0.000 0.244 414 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 414 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556