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 3e2v_1_B DATA FIRST_RESID 35 DATA SEQUENCE PLKYYDIGLN LTDPMFHGIY NGKQYHPADY VKLLERAAQR HVKNALVTGS DATA SEQUENCE SIAESQSAIE LVSSVKDLSP LKLYHTIGVH PCCVNEFAXX XXXXXXXXXX DATA SEQUENCE XXXXXXEAYN ESLYAKVISN PSFAQGKLKE LYDLMNQQAK PHDTSFRSIG DATA SEQUENCE EIGLDYDRFH YSSKEMQKVF FEEQLKISCL NDKLSSYPLF LHMRSACDDF DATA SEQUENCE VQILERFVVG FTDEKDTFQL QKLXXSSSSG FYKFHPDRKL VVHSFTGSAI DATA SEQUENCE DLQKLLNLSP NIFIGVNGcS LRTEENLAVV KQIPTERLLL ETDAPWcEIK DATA SEQUENCE RTHASFQYLA KYQEVRDFEY PAFKSVKKNK LADKLNAEEL YMVKGRNEPC DATA SEQUENCE NMEQVAIVVS EVKDVDLATL IDTTWKTTCK IF 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 35 P HA 0.000 nan 4.420 nan 0.000 0.216 35 P C 0.000 177.108 177.300 -0.320 0.000 1.155 35 P CA 0.000 62.966 63.100 -0.224 0.000 0.800 35 P CB 0.000 31.582 31.700 -0.196 0.000 0.726 36 L N 2.566 123.544 121.223 -0.409 0.000 2.380 36 L HA 0.499 4.839 4.340 0.001 0.000 0.273 36 L C 0.414 176.909 176.870 -0.626 0.000 1.138 36 L CA -0.056 54.468 54.840 -0.526 0.000 0.832 36 L CB 0.663 42.390 42.059 -0.553 0.000 1.124 36 L HN 0.319 nan 8.230 nan 0.000 0.454 37 K N 3.745 123.679 120.400 -0.777 0.000 2.535 37 K HA 0.485 4.805 4.320 0.001 0.000 0.250 37 K C -1.733 174.520 176.600 -0.578 0.000 0.948 37 K CA -0.737 55.054 56.287 -0.827 0.000 0.796 37 K CB 2.270 33.874 32.500 -1.493 0.000 1.216 37 K HN 0.215 nan 8.250 nan 0.000 0.432 38 Y N 0.690 121.049 120.300 0.099 0.000 2.468 38 Y HA 0.353 4.903 4.550 0.001 0.000 0.342 38 Y C -0.709 175.508 175.900 0.528 0.000 1.021 38 Y CA -0.899 57.401 58.100 0.334 0.000 1.079 38 Y CB 1.467 40.068 38.460 0.235 0.000 1.226 38 Y HN 0.483 nan 8.280 nan 0.000 0.460 39 Y N 2.348 123.001 120.300 0.587 0.000 2.526 39 Y HA 0.238 4.789 4.550 0.001 0.000 0.328 39 Y C -0.639 175.420 175.900 0.265 0.000 0.995 39 Y CA -1.060 57.283 58.100 0.404 0.000 1.304 39 Y CB 0.705 39.326 38.460 0.268 0.000 1.096 39 Y HN 0.637 nan 8.280 nan 0.000 0.499 40 D N 6.332 127.005 120.400 0.455 0.000 2.344 40 D HA 0.031 4.671 4.640 0.001 0.000 0.253 40 D C 0.982 177.453 176.300 0.284 0.000 1.255 40 D CA 0.072 54.258 54.000 0.311 0.000 0.894 40 D CB 0.656 41.576 40.800 0.199 0.000 1.067 40 D HN 0.771 nan 8.370 nan 0.000 0.492 41 I N 0.934 121.650 120.570 0.243 0.000 3.564 41 I HA 0.320 4.491 4.170 0.001 0.000 0.294 41 I C 0.881 177.068 176.117 0.118 0.000 1.289 41 I CA -0.183 61.183 61.300 0.109 0.000 1.325 41 I CB 0.410 38.517 38.000 0.178 0.000 1.039 41 I HN 0.296 nan 8.210 nan 0.000 0.474 42 G N 2.528 111.451 108.800 0.204 0.000 4.566 42 G HA2 0.490 4.450 3.960 0.001 0.000 0.307 42 G HA3 0.490 4.450 3.960 0.001 0.000 0.307 42 G C -1.234 173.798 174.900 0.219 0.000 1.383 42 G CA -0.246 45.005 45.100 0.253 0.000 0.910 42 G HN 0.146 nan 8.290 nan 0.000 0.538 43 L N 0.793 122.084 121.223 0.113 0.000 2.276 43 L HA 0.489 4.830 4.340 0.001 0.000 0.286 43 L C -0.386 176.566 176.870 0.136 0.000 1.024 43 L CA -0.931 53.983 54.840 0.122 0.000 0.826 43 L CB 0.807 42.890 42.059 0.039 0.000 1.211 43 L HN 0.159 nan 8.230 nan 0.000 0.422 44 N N 5.604 124.455 118.700 0.252 0.000 3.245 44 N HA 0.013 4.754 4.740 0.001 0.000 0.296 44 N C 1.006 176.711 175.510 0.324 0.000 1.254 44 N CA -0.093 53.111 53.050 0.258 0.000 1.190 44 N CB 0.621 39.291 38.487 0.306 0.000 1.460 44 N HN 0.598 nan 8.380 nan 0.000 0.538 45 L N 1.414 122.748 121.223 0.185 0.000 2.275 45 L HA -0.096 4.245 4.340 0.001 0.000 0.215 45 L C 2.360 179.379 176.870 0.248 0.000 1.119 45 L CA 1.522 56.449 54.840 0.145 0.000 0.790 45 L CB -0.578 41.434 42.059 -0.079 0.000 0.919 45 L HN 0.357 nan 8.230 nan 0.000 0.443 46 T N -4.108 110.539 114.554 0.155 0.000 3.118 46 T HA -0.072 4.278 4.350 0.001 0.000 0.260 46 T C 0.894 175.641 174.700 0.078 0.000 1.139 46 T CA -0.183 61.968 62.100 0.085 0.000 1.085 46 T CB -0.674 68.166 68.868 -0.046 0.000 0.934 46 T HN 0.359 nan 8.240 nan 0.000 0.518 47 D N 2.664 123.151 120.400 0.144 0.000 2.488 47 D HA 0.040 4.680 4.640 0.001 0.000 0.238 47 D C -1.506 174.773 176.300 -0.036 0.000 1.138 47 D CA -1.538 52.445 54.000 -0.028 0.000 0.873 47 D CB 1.559 42.218 40.800 -0.236 0.000 1.183 47 D HN 0.033 nan 8.370 nan 0.000 0.458 48 P HA -0.163 nan 4.420 nan 0.000 0.218 48 P C 1.627 178.778 177.300 -0.249 0.000 1.146 48 P CA 1.299 64.325 63.100 -0.124 0.000 0.813 48 P CB 0.103 31.714 31.700 -0.149 0.000 0.778 49 M N -2.688 116.605 119.600 -0.512 0.000 2.149 49 M HA -0.150 4.330 4.480 0.001 0.000 0.261 49 M C 1.354 177.378 176.300 -0.459 0.000 1.064 49 M CA 1.665 56.462 55.300 -0.839 0.000 1.102 49 M CB -0.736 31.322 32.600 -0.903 0.000 1.369 49 M HN -0.094 nan 8.290 nan 0.000 0.408 50 F N -1.153 118.731 119.950 -0.110 0.000 2.604 50 F HA -0.079 4.449 4.527 0.001 0.000 0.298 50 F C 1.974 177.671 175.800 -0.171 0.000 1.131 50 F CA 0.722 58.680 58.000 -0.071 0.000 1.457 50 F CB -0.792 38.165 39.000 -0.072 0.000 1.095 50 F HN 0.254 nan 8.300 nan 0.000 0.574 51 H N -1.260 117.881 119.070 0.119 0.000 2.542 51 H HA 0.341 4.898 4.556 0.001 0.000 0.283 51 H C 1.808 177.086 175.328 -0.083 0.000 1.059 51 H CA 0.648 56.753 56.048 0.094 0.000 1.162 51 H CB 0.267 30.071 29.762 0.070 0.000 1.539 51 H HN 0.274 nan 8.280 nan 0.000 0.543 52 G N 1.691 110.368 108.800 -0.205 0.000 2.143 52 G HA2 -0.259 3.702 3.960 0.001 0.000 0.249 52 G HA3 -0.259 3.702 3.960 0.001 0.000 0.249 52 G C 0.076 174.776 174.900 -0.333 0.000 0.981 52 G CA -0.035 44.685 45.100 -0.633 0.000 0.665 52 G HN 0.326 nan 8.290 nan 0.000 0.528 53 I N 0.394 120.738 120.570 -0.376 0.000 2.354 53 I HA 0.576 4.747 4.170 0.001 0.000 0.292 53 I C -0.444 175.439 176.117 -0.391 0.000 0.989 53 I CA -1.149 60.039 61.300 -0.187 0.000 1.188 53 I CB 1.207 39.142 38.000 -0.107 0.000 1.342 53 I HN 0.068 nan 8.210 nan 0.000 0.457 54 Y N 3.666 124.023 120.300 0.094 0.000 2.373 54 Y HA 0.279 4.830 4.550 0.001 0.000 0.336 54 Y C 0.364 176.335 175.900 0.119 0.000 0.979 54 Y CA -1.140 56.994 58.100 0.057 0.000 1.080 54 Y CB 1.433 39.869 38.460 -0.040 0.000 1.190 54 Y HN 0.625 nan 8.280 nan 0.000 0.446 55 N N 1.560 120.375 118.700 0.192 0.000 2.721 55 N HA -0.230 4.510 4.740 0.001 0.000 0.249 55 N C 0.955 176.539 175.510 0.124 0.000 1.072 55 N CA 0.761 53.903 53.050 0.153 0.000 0.710 55 N CB -0.884 37.704 38.487 0.168 0.000 0.993 55 N HN 1.230 nan 8.380 nan 0.000 0.547 56 G N -0.523 108.329 108.800 0.087 0.000 2.155 56 G HA2 -0.401 3.560 3.960 0.001 0.000 0.257 56 G HA3 -0.401 3.560 3.960 0.001 0.000 0.257 56 G C -0.037 174.891 174.900 0.047 0.000 0.983 56 G CA 0.911 46.040 45.100 0.049 0.000 0.676 56 G HN 0.669 nan 8.290 nan 0.000 0.528 57 K N 0.264 120.722 120.400 0.097 0.000 2.345 57 K HA 0.518 4.839 4.320 0.001 0.000 0.255 57 K C 0.074 176.710 176.600 0.059 0.000 0.934 57 K CA -0.786 55.520 56.287 0.031 0.000 0.801 57 K CB 1.016 33.515 32.500 -0.001 0.000 1.137 57 K HN 0.167 nan 8.250 nan 0.000 0.424 58 Q N 3.614 123.389 119.800 -0.041 0.000 2.295 58 Q HA 0.063 4.403 4.340 0.001 0.000 0.259 58 Q C -0.720 175.226 176.000 -0.090 0.000 0.976 58 Q CA 0.153 55.948 55.803 -0.013 0.000 0.923 58 Q CB 0.588 29.305 28.738 -0.034 0.000 1.185 58 Q HN 0.782 nan 8.270 nan 0.000 0.410 59 Y N 2.225 122.552 120.300 0.046 0.000 2.558 59 Y HA 0.087 4.638 4.550 0.001 0.000 0.273 59 Y C 0.019 175.983 175.900 0.108 0.000 1.100 59 Y CA 0.211 58.351 58.100 0.067 0.000 1.276 59 Y CB 0.718 39.228 38.460 0.083 0.000 1.196 59 Y HN 0.783 nan 8.280 nan 0.000 0.527 60 H N -3.527 115.690 119.070 0.246 0.000 3.017 60 H HA 0.511 5.067 4.556 0.001 0.000 0.346 60 H C -3.286 172.100 175.328 0.096 0.000 1.286 60 H CA -3.103 53.027 56.048 0.136 0.000 1.120 60 H CB 0.867 30.703 29.762 0.124 0.000 1.860 60 H HN -0.343 nan 8.280 nan 0.000 0.542 61 P HA 0.197 nan 4.420 nan 0.000 0.269 61 P C -0.250 177.156 177.300 0.176 0.000 1.209 61 P CA 0.146 63.317 63.100 0.118 0.000 0.776 61 P CB 0.418 32.152 31.700 0.058 0.000 0.876 62 A N 2.876 125.728 122.820 0.055 0.000 2.587 62 A HA 0.070 4.391 4.320 0.001 0.000 0.235 62 A C 0.788 178.292 177.584 -0.135 0.000 1.044 62 A CA 0.506 52.535 52.037 -0.013 0.000 0.754 62 A CB -0.356 18.615 19.000 -0.049 0.000 0.968 62 A HN 0.700 nan 8.150 nan 0.000 0.509 63 D N 1.471 121.819 120.400 -0.087 0.000 2.650 63 D HA 0.019 4.660 4.640 0.001 0.000 0.265 63 D C 0.344 176.527 176.300 -0.195 0.000 1.339 63 D CA 0.056 53.967 54.000 -0.148 0.000 0.816 63 D CB -0.873 39.899 40.800 -0.048 0.000 1.091 63 D HN 0.667 nan 8.370 nan 0.000 0.483 64 Y N -0.817 119.396 120.300 -0.145 0.000 2.352 64 Y HA 0.031 4.581 4.550 0.001 0.000 0.292 64 Y C 1.943 177.730 175.900 -0.189 0.000 1.136 64 Y CA 0.033 58.000 58.100 -0.221 0.000 1.227 64 Y CB -0.800 37.486 38.460 -0.290 0.000 0.991 64 Y HN -0.093 nan 8.280 nan 0.000 0.545 65 V N 1.163 120.944 119.914 -0.222 0.000 2.307 65 V HA -0.262 3.858 4.120 0.001 0.000 0.245 65 V C 2.349 178.366 176.094 -0.128 0.000 1.045 65 V CA 2.201 64.430 62.300 -0.118 0.000 1.024 65 V CB -0.622 31.112 31.823 -0.147 0.000 0.651 65 V HN 0.353 nan 8.190 nan 0.000 0.449 66 K N -0.235 120.069 120.400 -0.160 0.000 2.147 66 K HA -0.161 4.159 4.320 0.001 0.000 0.205 66 K C 2.130 178.612 176.600 -0.197 0.000 1.049 66 K CA 1.422 57.610 56.287 -0.165 0.000 0.936 66 K CB -0.350 32.056 32.500 -0.156 0.000 0.722 66 K HN 0.375 nan 8.250 nan 0.000 0.446 67 L N 1.142 122.256 121.223 -0.181 0.000 2.012 67 L HA -0.209 4.131 4.340 0.001 0.000 0.210 67 L C 1.935 178.688 176.870 -0.196 0.000 1.073 67 L CA 1.426 56.140 54.840 -0.210 0.000 0.748 67 L CB -0.129 41.781 42.059 -0.249 0.000 0.891 67 L HN 0.142 nan 8.230 nan 0.000 0.431 68 L N -0.567 120.565 121.223 -0.152 0.000 2.141 68 L HA -0.185 4.155 4.340 0.001 0.000 0.209 68 L C 2.493 179.300 176.870 -0.105 0.000 1.094 68 L CA 1.269 56.038 54.840 -0.118 0.000 0.763 68 L CB -0.590 41.419 42.059 -0.085 0.000 0.908 68 L HN 0.321 nan 8.230 nan 0.000 0.437 69 E N 0.011 120.139 120.200 -0.120 0.000 2.051 69 E HA -0.216 4.134 4.350 0.001 0.000 0.192 69 E C 2.351 178.875 176.600 -0.128 0.000 0.991 69 E CA 1.016 57.350 56.400 -0.110 0.000 0.799 69 E CB -0.064 29.567 29.700 -0.114 0.000 0.748 69 E HN 0.394 nan 8.360 nan 0.000 0.449 70 R N 0.423 120.776 120.500 -0.245 0.000 2.091 70 R HA -0.135 4.205 4.340 0.001 0.000 0.238 70 R C 2.402 178.678 176.300 -0.040 0.000 1.136 70 R CA 1.200 57.098 56.100 -0.336 0.000 0.959 70 R CB -0.359 29.509 30.300 -0.720 0.000 0.856 70 R HN 0.126 nan 8.270 nan 0.000 0.437 71 A N 1.222 124.006 122.820 -0.061 0.000 1.902 71 A HA -0.105 4.215 4.320 0.001 0.000 0.217 71 A C 2.382 179.979 177.584 0.022 0.000 1.181 71 A CA 1.654 53.693 52.037 0.003 0.000 0.623 71 A CB -0.602 18.384 19.000 -0.024 0.000 0.818 71 A HN 0.404 nan 8.150 nan 0.000 0.443 72 A N -0.736 122.079 122.820 -0.009 0.000 1.902 72 A HA -0.222 4.099 4.320 0.001 0.000 0.217 72 A C 2.104 179.669 177.584 -0.032 0.000 1.181 72 A CA 1.621 53.653 52.037 -0.008 0.000 0.623 72 A CB -0.605 18.384 19.000 -0.020 0.000 0.818 72 A HN 0.644 nan 8.150 nan 0.000 0.443 73 Q N -0.948 118.842 119.800 -0.016 0.000 2.181 73 Q HA -0.123 4.218 4.340 0.001 0.000 0.205 73 Q C 0.866 176.719 176.000 -0.245 0.000 0.980 73 Q CA 0.910 56.688 55.803 -0.042 0.000 0.862 73 Q CB -0.060 28.759 28.738 0.136 0.000 0.905 73 Q HN 0.373 nan 8.270 nan 0.000 0.429 74 R N -0.070 120.339 120.500 -0.151 0.000 2.586 74 R HA 0.118 4.459 4.340 0.001 0.000 0.306 74 R C -0.615 175.650 176.300 -0.060 0.000 1.079 74 R CA 0.042 56.011 56.100 -0.219 0.000 1.083 74 R CB -0.602 29.723 30.300 0.042 0.000 1.306 74 R HN 0.452 nan 8.270 nan 0.000 0.567 75 H N -3.061 116.121 119.070 0.187 0.000 3.257 75 H HA -0.125 4.432 4.556 0.001 0.000 0.222 75 H C -0.287 175.154 175.328 0.188 0.000 1.143 75 H CA 0.436 56.561 56.048 0.128 0.000 1.152 75 H CB -1.890 27.903 29.762 0.052 0.000 1.188 75 H HN -0.053 nan 8.280 nan 0.000 0.315 76 V N 1.882 121.972 119.914 0.294 0.000 2.470 76 V HA 0.045 4.166 4.120 0.001 0.000 0.276 76 V C 1.309 177.482 176.094 0.131 0.000 1.040 76 V CA 0.198 62.658 62.300 0.267 0.000 1.008 76 V CB 1.422 33.363 31.823 0.196 0.000 0.990 76 V HN 0.268 nan 8.190 nan 0.000 0.477 77 K N 2.806 123.287 120.400 0.135 0.000 2.287 77 K HA 0.279 4.600 4.320 0.001 0.000 0.199 77 K C 0.408 177.027 176.600 0.032 0.000 1.061 77 K CA 0.536 56.872 56.287 0.083 0.000 0.976 77 K CB 0.357 32.911 32.500 0.090 0.000 0.898 77 K HN 0.611 nan 8.250 nan 0.000 0.492 78 N N -0.186 118.495 118.700 -0.032 0.000 2.284 78 N HA 0.533 5.274 4.740 0.001 0.000 0.289 78 N C -1.515 173.842 175.510 -0.256 0.000 1.179 78 N CA -0.370 52.477 53.050 -0.339 0.000 0.774 78 N CB 2.657 40.532 38.487 -1.020 0.000 1.548 78 N HN -0.034 nan 8.380 nan 0.000 0.473 79 A N 0.987 123.696 122.820 -0.185 0.000 2.572 79 A HA 0.586 4.907 4.320 0.001 0.000 0.295 79 A C -1.754 175.849 177.584 0.031 0.000 1.072 79 A CA -0.527 51.509 52.037 -0.002 0.000 0.691 79 A CB 1.527 20.522 19.000 -0.009 0.000 1.291 79 A HN 0.508 nan 8.150 nan 0.000 0.404 80 L N 2.297 123.544 121.223 0.040 0.000 2.265 80 L HA 0.625 4.966 4.340 0.001 0.000 0.289 80 L C -0.820 175.967 176.870 -0.138 0.000 1.033 80 L CA -0.259 54.518 54.840 -0.105 0.000 0.814 80 L CB 1.380 43.190 42.059 -0.415 0.000 1.203 80 L HN 0.443 nan 8.230 nan 0.000 0.423 81 V N 4.451 124.321 119.914 -0.074 0.000 2.461 81 V HA 0.324 4.445 4.120 0.001 0.000 0.275 81 V C 0.456 176.508 176.094 -0.071 0.000 1.047 81 V CA -0.410 61.865 62.300 -0.042 0.000 0.955 81 V CB 1.250 33.071 31.823 -0.005 0.000 0.988 81 V HN 0.849 nan 8.190 nan 0.000 0.471 82 T N 4.311 118.820 114.554 -0.075 0.000 2.884 82 T HA 0.474 4.825 4.350 0.001 0.000 0.298 82 T C 0.488 175.192 174.700 0.008 0.000 0.998 82 T CA -0.081 61.972 62.100 -0.079 0.000 1.124 82 T CB 1.127 70.004 68.868 0.014 0.000 0.931 82 T HN 0.921 nan 8.240 nan 0.000 0.531 83 G N 0.409 109.230 108.800 0.034 0.000 2.415 83 G HA2 0.485 4.446 3.960 0.001 0.000 0.327 83 G HA3 0.485 4.446 3.960 0.001 0.000 0.327 83 G C 0.500 175.446 174.900 0.078 0.000 1.182 83 G CA -0.722 44.404 45.100 0.043 0.000 0.924 83 G HN 0.724 nan 8.290 nan 0.000 0.470 84 S N -0.758 114.963 115.700 0.036 0.000 2.733 84 S HA 0.428 4.899 4.470 0.001 0.000 0.247 84 S C 0.751 175.354 174.600 0.005 0.000 1.043 84 S CA 0.540 58.770 58.200 0.050 0.000 1.066 84 S CB 0.045 63.215 63.200 -0.050 0.000 1.045 84 S HN 1.396 nan 8.310 nan 0.000 0.586 85 S N -0.147 115.529 115.700 -0.039 0.000 2.672 85 S HA 0.597 5.067 4.470 0.001 0.000 0.271 85 S C 0.509 175.045 174.600 -0.106 0.000 1.171 85 S CA -0.861 57.282 58.200 -0.095 0.000 0.817 85 S CB -0.098 63.022 63.200 -0.134 0.000 1.150 85 S HN 0.048 nan 8.310 nan 0.000 0.478 86 I N 1.144 121.617 120.570 -0.162 0.000 2.179 86 I HA -0.111 4.060 4.170 0.001 0.000 0.242 86 I C 2.964 179.010 176.117 -0.119 0.000 1.088 86 I CA 1.837 63.054 61.300 -0.137 0.000 1.357 86 I CB -0.835 37.065 38.000 -0.167 0.000 1.051 86 I HN 0.845 nan 8.210 nan 0.000 0.409 87 A N 0.200 122.947 122.820 -0.121 0.000 1.902 87 A HA -0.207 4.114 4.320 0.001 0.000 0.217 87 A C 2.290 179.809 177.584 -0.108 0.000 1.181 87 A CA 1.595 53.568 52.037 -0.107 0.000 0.623 87 A CB -0.461 18.480 19.000 -0.099 0.000 0.818 87 A HN 0.356 nan 8.150 nan 0.000 0.443 88 E N 0.069 120.206 120.200 -0.105 0.000 2.152 88 E HA -0.077 4.274 4.350 0.001 0.000 0.192 88 E C 2.346 178.888 176.600 -0.097 0.000 0.983 88 E CA 1.152 57.492 56.400 -0.099 0.000 0.818 88 E CB -0.253 29.395 29.700 -0.086 0.000 0.758 88 E HN 0.574 nan 8.360 nan 0.000 0.467 89 S N 1.164 116.810 115.700 -0.089 0.000 2.368 89 S HA -0.191 4.279 4.470 0.001 0.000 0.225 89 S C 1.927 176.430 174.600 -0.162 0.000 1.030 89 S CA 1.260 59.402 58.200 -0.096 0.000 0.999 89 S CB -0.132 63.026 63.200 -0.070 0.000 0.844 89 S HN 0.152 nan 8.310 nan 0.000 0.459 90 Q N 1.759 121.473 119.800 -0.144 0.000 2.084 90 Q HA -0.032 4.308 4.340 0.001 0.000 0.202 90 Q C 2.138 178.042 176.000 -0.160 0.000 0.978 90 Q CA 1.827 57.540 55.803 -0.151 0.000 0.844 90 Q CB -0.654 28.014 28.738 -0.117 0.000 0.898 90 Q HN 0.417 nan 8.270 nan 0.000 0.426 91 S N -0.011 115.602 115.700 -0.145 0.000 2.382 91 S HA -0.140 4.331 4.470 0.001 0.000 0.228 91 S C 1.878 176.375 174.600 -0.172 0.000 1.027 91 S CA 0.982 59.094 58.200 -0.148 0.000 0.991 91 S CB -0.564 62.550 63.200 -0.143 0.000 0.823 91 S HN 0.599 nan 8.310 nan 0.000 0.469 92 A N 1.447 124.154 122.820 -0.190 0.000 1.902 92 A HA -0.033 4.287 4.320 0.001 0.000 0.217 92 A C 2.057 179.423 177.584 -0.363 0.000 1.181 92 A CA 1.155 53.057 52.037 -0.226 0.000 0.623 92 A CB -0.732 18.160 19.000 -0.180 0.000 0.818 92 A HN 0.464 nan 8.150 nan 0.000 0.443 93 I N -0.265 120.007 120.570 -0.497 0.000 2.151 93 I HA -0.324 3.846 4.170 0.001 0.000 0.243 93 I C 2.528 178.497 176.117 -0.247 0.000 1.080 93 I CA 2.002 62.995 61.300 -0.511 0.000 1.339 93 I CB -0.407 37.375 38.000 -0.363 0.000 1.039 93 I HN 0.441 nan 8.210 nan 0.000 0.409 94 E N 0.171 120.259 120.200 -0.187 0.000 2.107 94 E HA -0.222 4.129 4.350 0.001 0.000 0.191 94 E C 2.058 178.593 176.600 -0.108 0.000 0.982 94 E CA 0.901 57.229 56.400 -0.119 0.000 0.809 94 E CB -0.135 29.504 29.700 -0.101 0.000 0.756 94 E HN 0.285 nan 8.360 nan 0.000 0.459 95 L N 0.720 121.860 121.223 -0.139 0.000 2.056 95 L HA -0.139 4.202 4.340 0.001 0.000 0.207 95 L C 2.172 178.962 176.870 -0.133 0.000 1.078 95 L CA 1.380 56.130 54.840 -0.150 0.000 0.749 95 L CB -0.358 41.581 42.059 -0.201 0.000 0.901 95 L HN -0.046 nan 8.230 nan 0.000 0.433 96 V N -1.037 118.798 119.914 -0.131 0.000 2.332 96 V HA -0.293 3.827 4.120 0.001 0.000 0.248 96 V C 2.780 178.838 176.094 -0.061 0.000 1.055 96 V CA 1.886 64.132 62.300 -0.090 0.000 1.038 96 V CB -0.810 30.984 31.823 -0.048 0.000 0.651 96 V HN 0.640 nan 8.190 nan 0.000 0.450 97 S N -0.439 115.226 115.700 -0.058 0.000 2.368 97 S HA -0.209 4.262 4.470 0.001 0.000 0.225 97 S C 2.216 176.802 174.600 -0.023 0.000 1.030 97 S CA 2.040 60.220 58.200 -0.034 0.000 0.999 97 S CB -0.317 62.862 63.200 -0.034 0.000 0.844 97 S HN 0.614 nan 8.310 nan 0.000 0.459 98 S N 0.580 116.266 115.700 -0.023 0.000 2.419 98 S HA -0.074 4.397 4.470 0.001 0.000 0.233 98 S C 1.590 176.208 174.600 0.030 0.000 1.016 98 S CA 1.345 59.551 58.200 0.009 0.000 0.974 98 S CB -0.135 63.082 63.200 0.027 0.000 0.786 98 S HN 0.714 nan 8.310 nan 0.000 0.492 99 V N 0.277 120.200 119.914 0.015 0.000 3.483 99 V HA 0.269 4.389 4.120 0.001 0.000 0.301 99 V C 1.584 177.672 176.094 -0.011 0.000 1.389 99 V CA 0.099 62.415 62.300 0.027 0.000 1.101 99 V CB -0.406 31.450 31.823 0.055 0.000 0.971 99 V HN 0.457 nan 8.190 nan 0.000 0.434 100 K N 0.528 120.915 120.400 -0.022 0.000 2.152 100 K HA -0.175 4.145 4.320 0.001 0.000 0.206 100 K C 1.052 177.635 176.600 -0.028 0.000 1.048 100 K CA 2.172 58.438 56.287 -0.035 0.000 0.933 100 K CB -0.311 32.171 32.500 -0.030 0.000 0.721 100 K HN 0.458 nan 8.250 nan 0.000 0.447 101 D N 0.105 120.496 120.400 -0.016 0.000 2.369 101 D HA 0.140 4.781 4.640 0.001 0.000 0.211 101 D C 1.345 177.636 176.300 -0.014 0.000 1.077 101 D CA 0.272 54.264 54.000 -0.013 0.000 0.842 101 D CB 0.549 41.344 40.800 -0.008 0.000 0.947 101 D HN 0.256 nan 8.370 nan 0.000 0.509 102 L N -0.682 120.533 121.223 -0.013 0.000 2.717 102 L HA 0.134 4.475 4.340 0.001 0.000 0.239 102 L C 0.973 177.829 176.870 -0.022 0.000 1.086 102 L CA 0.092 54.924 54.840 -0.015 0.000 0.897 102 L CB 0.723 42.780 42.059 -0.003 0.000 1.214 102 L HN -0.206 nan 8.230 nan 0.000 0.508 103 S N 1.545 117.229 115.700 -0.027 0.000 2.489 103 S HA 0.281 4.751 4.470 0.001 0.000 0.277 103 S C -1.484 173.088 174.600 -0.047 0.000 1.230 103 S CA -1.233 56.943 58.200 -0.041 0.000 1.053 103 S CB 0.885 64.052 63.200 -0.055 0.000 0.955 103 S HN 0.016 nan 8.310 nan 0.000 0.488 104 P HA 0.209 nan 4.420 nan 0.000 0.253 104 P C -0.521 176.753 177.300 -0.043 0.000 1.260 104 P CA 0.004 63.081 63.100 -0.039 0.000 0.800 104 P CB 0.057 31.736 31.700 -0.035 0.000 1.162 105 L N 0.112 121.298 121.223 -0.062 0.000 2.334 105 L HA 0.437 4.777 4.340 0.001 0.000 0.276 105 L C 0.385 177.177 176.870 -0.130 0.000 1.014 105 L CA -0.992 53.801 54.840 -0.079 0.000 0.815 105 L CB 1.785 43.795 42.059 -0.082 0.000 1.268 105 L HN -0.358 nan 8.230 nan 0.000 0.428 106 K N 3.106 123.403 120.400 -0.170 0.000 2.349 106 K HA 0.455 4.776 4.320 0.001 0.000 0.288 106 K C -1.268 175.041 176.600 -0.485 0.000 1.058 106 K CA 0.326 56.425 56.287 -0.313 0.000 0.953 106 K CB -0.014 32.315 32.500 -0.284 0.000 0.997 106 K HN 0.489 nan 8.250 nan 0.000 0.477 107 L N 6.111 127.037 121.223 -0.494 0.000 2.295 107 L HA 0.421 4.762 4.340 0.001 0.000 0.285 107 L C -0.567 175.958 176.870 -0.576 0.000 1.035 107 L CA -0.993 53.597 54.840 -0.416 0.000 0.806 107 L CB 0.654 42.592 42.059 -0.202 0.000 1.214 107 L HN 0.586 nan 8.230 nan 0.000 0.426 108 Y N 0.565 120.845 120.300 -0.034 0.000 2.650 108 Y HA 0.635 5.185 4.550 0.001 0.000 0.331 108 Y C 0.060 175.965 175.900 0.007 0.000 1.082 108 Y CA -0.915 57.170 58.100 -0.026 0.000 1.171 108 Y CB 1.547 39.961 38.460 -0.076 0.000 1.326 108 Y HN 0.638 nan 8.280 nan 0.000 0.513 109 H N -2.917 116.244 119.070 0.152 0.000 2.990 109 H HA 0.681 5.238 4.556 0.001 0.000 0.336 109 H C -1.018 174.385 175.328 0.125 0.000 1.306 109 H CA -1.011 55.066 56.048 0.049 0.000 1.118 109 H CB 1.098 30.880 29.762 0.033 0.000 1.856 109 H HN 0.606 nan 8.280 nan 0.000 0.538 110 T N -0.561 114.078 114.554 0.143 0.000 2.936 110 T HA 0.684 5.035 4.350 0.001 0.000 0.282 110 T C -0.225 174.678 174.700 0.338 0.000 1.003 110 T CA -0.886 61.338 62.100 0.207 0.000 1.005 110 T CB 0.829 69.707 68.868 0.017 0.000 1.097 110 T HN 0.558 nan 8.240 nan 0.000 0.532 111 I N 0.580 121.327 120.570 0.294 0.000 2.534 111 I HA 0.689 4.860 4.170 0.001 0.000 0.288 111 I C 0.332 176.542 176.117 0.155 0.000 1.077 111 I CA -0.575 60.772 61.300 0.079 0.000 1.051 111 I CB 1.874 39.684 38.000 -0.316 0.000 1.234 111 I HN 1.169 nan 8.210 nan 0.000 0.425 112 G N 4.163 113.040 108.800 0.127 0.000 2.322 112 G HA2 0.468 4.428 3.960 0.001 0.000 0.295 112 G HA3 0.468 4.428 3.960 0.001 0.000 0.295 112 G C -2.100 172.888 174.900 0.146 0.000 1.369 112 G CA -0.547 44.661 45.100 0.179 0.000 0.821 112 G HN 0.285 nan 8.290 nan 0.000 0.536 113 V N 1.693 121.725 119.914 0.196 0.000 2.407 113 V HA 0.433 4.553 4.120 0.001 0.000 0.291 113 V C 0.116 176.340 176.094 0.217 0.000 1.018 113 V CA -0.948 61.442 62.300 0.149 0.000 0.842 113 V CB 1.209 33.081 31.823 0.082 0.000 0.996 113 V HN 0.890 nan 8.190 nan 0.000 0.426 114 H N 8.272 127.367 119.070 0.041 0.000 2.690 114 H HA 0.224 4.780 4.556 0.001 0.000 0.365 114 H C -1.616 173.708 175.328 -0.007 0.000 1.142 114 H CA -1.575 54.464 56.048 -0.014 0.000 1.417 114 H CB 2.226 31.930 29.762 -0.096 0.000 1.446 114 H HN 0.327 nan 8.280 nan 0.000 0.599 115 P HA -0.192 nan 4.420 nan 0.000 0.218 115 P C 1.774 179.199 177.300 0.208 0.000 1.146 115 P CA 1.657 64.809 63.100 0.086 0.000 0.813 115 P CB -0.494 31.186 31.700 -0.034 0.000 0.778 116 C N -1.755 117.764 119.300 0.364 0.000 2.403 116 C HA -0.111 4.349 4.460 0.001 0.000 0.279 116 C C 2.295 177.271 174.990 -0.024 0.000 1.269 116 C CA 0.878 59.926 59.018 0.050 0.000 1.774 116 C CB -2.291 25.260 27.740 -0.315 0.000 1.993 116 C HN 0.294 nan 8.230 nan 0.000 0.496 117 C N 0.687 120.004 119.300 0.028 0.000 3.657 117 C HA 0.298 4.758 4.460 0.001 0.000 0.291 117 C C 2.273 177.248 174.990 -0.025 0.000 1.572 117 C CA 0.280 59.271 59.018 -0.044 0.000 1.818 117 C CB -1.020 26.662 27.740 -0.098 0.000 2.903 117 C HN 0.638 nan 8.230 nan 0.000 0.632 118 V N -0.160 119.804 119.914 0.083 0.000 2.867 118 V HA -0.118 4.003 4.120 0.001 0.000 0.260 118 V C 1.772 177.889 176.094 0.038 0.000 1.099 118 V CA 2.073 64.458 62.300 0.142 0.000 1.122 118 V CB -0.755 31.253 31.823 0.309 0.000 0.708 118 V HN 0.461 nan 8.190 nan 0.000 0.490 119 N N 1.126 119.856 118.700 0.050 0.000 2.364 119 N HA -0.165 4.576 4.740 0.001 0.000 0.183 119 N C 1.757 177.275 175.510 0.014 0.000 1.022 119 N CA 1.545 54.633 53.050 0.064 0.000 0.883 119 N CB -0.426 38.148 38.487 0.144 0.000 0.965 119 N HN 0.778 nan 8.380 nan 0.000 0.438 120 E N -0.425 119.715 120.200 -0.100 0.000 2.171 120 E HA -0.177 4.174 4.350 0.001 0.000 0.197 120 E C 0.775 177.277 176.600 -0.162 0.000 0.997 120 E CA 0.895 57.191 56.400 -0.172 0.000 0.810 120 E CB -0.092 29.402 29.700 -0.343 0.000 0.738 120 E HN 0.312 nan 8.360 nan 0.000 0.467 121 F N 0.277 120.120 119.950 -0.177 0.000 2.502 121 F HA 0.096 4.624 4.527 0.001 0.000 0.298 121 F C 1.061 176.892 175.800 0.052 0.000 1.111 121 F CA 0.640 58.472 58.000 -0.280 0.000 1.445 121 F CB -0.028 38.355 39.000 -1.028 0.000 1.081 121 F HN -0.005 nan 8.300 nan 0.000 0.558 142 A N 0.775 123.651 122.820 0.093 0.000 1.933 142 A HA -0.166 4.155 4.320 0.001 0.000 0.218 142 A C 1.861 179.508 177.584 0.106 0.000 1.175 142 A CA 1.870 53.956 52.037 0.080 0.000 0.628 142 A CB -0.696 18.347 19.000 0.071 0.000 0.814 142 A HN 0.472 nan 8.150 nan 0.000 0.444 143 Y N 1.453 121.776 120.300 0.038 0.000 2.114 143 Y HA -0.241 4.309 4.550 0.001 0.000 0.284 143 Y C 2.190 178.127 175.900 0.062 0.000 1.143 143 Y CA 2.198 60.324 58.100 0.045 0.000 1.135 143 Y CB -0.325 38.160 38.460 0.041 0.000 0.980 143 Y HN 0.316 nan 8.280 nan 0.000 0.499 144 N N 0.521 119.269 118.700 0.081 0.000 2.104 144 N HA -0.172 4.569 4.740 0.001 0.000 0.190 144 N C 1.573 177.057 175.510 -0.043 0.000 1.024 144 N CA 1.674 54.726 53.050 0.003 0.000 0.853 144 N CB -0.371 38.200 38.487 0.140 0.000 1.008 144 N HN 0.489 nan 8.380 nan 0.000 0.424 145 E N 0.178 120.372 120.200 -0.011 0.000 2.274 145 E HA -0.028 4.323 4.350 0.001 0.000 0.194 145 E C 1.702 178.299 176.600 -0.004 0.000 0.996 145 E CA 0.550 56.946 56.400 -0.007 0.000 0.840 145 E CB -0.196 29.500 29.700 -0.007 0.000 0.772 145 E HN 0.462 nan 8.360 nan 0.000 0.491 146 S N -0.146 115.524 115.700 -0.049 0.000 2.548 146 S HA 0.022 4.493 4.470 0.001 0.000 0.215 146 S C 1.824 176.386 174.600 -0.063 0.000 0.976 146 S CA -0.140 58.033 58.200 -0.045 0.000 0.908 146 S CB 0.058 63.232 63.200 -0.044 0.000 0.781 146 S HN 0.044 nan 8.310 nan 0.000 0.519 147 L N 0.837 121.995 121.223 -0.108 0.000 2.109 147 L HA 0.144 4.485 4.340 0.001 0.000 0.207 147 L C 2.221 179.161 176.870 0.117 0.000 1.086 147 L CA 1.484 56.271 54.840 -0.088 0.000 0.760 147 L CB -1.171 40.779 42.059 -0.181 0.000 0.910 147 L HN 0.450 nan 8.230 nan 0.000 0.437 148 Y N 0.309 120.635 120.300 0.044 0.000 2.097 148 Y HA -0.251 4.300 4.550 0.001 0.000 0.282 148 Y C 2.389 178.344 175.900 0.091 0.000 1.152 148 Y CA 1.539 59.707 58.100 0.114 0.000 1.136 148 Y CB -0.826 37.691 38.460 0.095 0.000 0.975 148 Y HN 0.191 nan 8.280 nan 0.000 0.498 149 A N 0.404 123.158 122.820 -0.110 0.000 1.940 149 A HA -0.210 4.111 4.320 0.001 0.000 0.219 149 A C 2.372 179.890 177.584 -0.111 0.000 1.176 149 A CA 2.859 54.779 52.037 -0.195 0.000 0.631 149 A CB -1.259 17.683 19.000 -0.096 0.000 0.814 149 A HN 0.508 nan 8.150 nan 0.000 0.446 150 K N -0.670 119.709 120.400 -0.034 0.000 2.057 150 K HA 0.065 4.386 4.320 0.001 0.000 0.206 150 K C 2.034 178.659 176.600 0.043 0.000 1.050 150 K CA 1.575 57.861 56.287 -0.001 0.000 0.935 150 K CB -1.449 31.052 32.500 0.003 0.000 0.715 150 K HN 0.317 nan 8.250 nan 0.000 0.439 151 V N 1.334 121.313 119.914 0.108 0.000 2.295 151 V HA -0.228 3.893 4.120 0.001 0.000 0.246 151 V C 2.460 178.616 176.094 0.104 0.000 1.049 151 V CA 1.565 63.999 62.300 0.223 0.000 1.024 151 V CB -0.418 31.686 31.823 0.469 0.000 0.648 151 V HN 0.512 nan 8.190 nan 0.000 0.447 152 I N 0.347 120.885 120.570 -0.054 0.000 2.286 152 I HA -0.169 4.002 4.170 0.001 0.000 0.248 152 I C 2.508 178.562 176.117 -0.105 0.000 1.115 152 I CA 1.599 62.805 61.300 -0.157 0.000 1.392 152 I CB -1.301 36.500 38.000 -0.331 0.000 1.065 152 I HN 0.301 nan 8.210 nan 0.000 0.418 153 S N 0.409 116.066 115.700 -0.072 0.000 2.406 153 S HA -0.065 4.405 4.470 0.001 0.000 0.228 153 S C 1.113 175.705 174.600 -0.014 0.000 1.020 153 S CA 0.778 58.951 58.200 -0.044 0.000 0.965 153 S CB -0.126 63.053 63.200 -0.034 0.000 0.798 153 S HN 0.395 nan 8.310 nan 0.000 0.488 154 N N 0.369 119.079 118.700 0.017 0.000 2.710 154 N HA 0.201 4.942 4.740 0.001 0.000 0.244 154 N C -2.782 172.792 175.510 0.106 0.000 1.321 154 N CA -1.270 51.809 53.050 0.049 0.000 0.758 154 N CB 1.424 39.946 38.487 0.058 0.000 1.284 154 N HN 0.009 nan 8.380 nan 0.000 0.530 155 P HA -0.017 nan 4.420 nan 0.000 0.242 155 P C 1.251 178.685 177.300 0.223 0.000 1.197 155 P CA 0.326 63.515 63.100 0.147 0.000 0.765 155 P CB 0.536 32.173 31.700 -0.104 0.000 0.936 156 S N -0.205 115.600 115.700 0.175 0.000 2.365 156 S HA -0.220 4.250 4.470 0.001 0.000 0.225 156 S C 1.705 176.443 174.600 0.230 0.000 1.039 156 S CA 1.049 59.354 58.200 0.174 0.000 1.033 156 S CB -1.053 62.232 63.200 0.142 0.000 0.887 156 S HN 0.080 nan 8.310 nan 0.000 0.447 157 F N 2.156 122.193 119.950 0.145 0.000 2.102 157 F HA 0.068 4.596 4.527 0.001 0.000 0.298 157 F C 2.423 178.343 175.800 0.201 0.000 1.105 157 F CA 1.373 59.461 58.000 0.146 0.000 1.239 157 F CB -0.965 38.108 39.000 0.123 0.000 0.991 157 F HN 0.288 nan 8.300 nan 0.000 0.474 158 A N -0.054 123.007 122.820 0.402 0.000 1.940 158 A HA -0.255 4.066 4.320 0.001 0.000 0.219 158 A C 2.096 179.872 177.584 0.320 0.000 1.176 158 A CA 1.895 54.168 52.037 0.392 0.000 0.631 158 A CB -0.923 18.474 19.000 0.663 0.000 0.814 158 A HN 0.616 nan 8.150 nan 0.000 0.446 159 Q N -0.810 119.203 119.800 0.354 0.000 2.096 159 Q HA -0.140 4.201 4.340 0.001 0.000 0.204 159 Q C 2.210 178.288 176.000 0.130 0.000 0.982 159 Q CA 1.402 57.364 55.803 0.265 0.000 0.850 159 Q CB -0.502 28.361 28.738 0.210 0.000 0.901 159 Q HN 0.691 nan 8.270 nan 0.000 0.422 160 G N 1.020 109.843 108.800 0.039 0.000 2.422 160 G HA2 -0.226 3.735 3.960 0.001 0.000 0.218 160 G HA3 -0.226 3.735 3.960 0.001 0.000 0.218 160 G C 1.421 176.281 174.900 -0.067 0.000 1.146 160 G CA 0.534 45.610 45.100 -0.041 0.000 0.769 160 G HN 0.074 nan 8.290 nan 0.000 0.547 161 K N 0.283 120.615 120.400 -0.114 0.000 2.103 161 K HA 0.136 4.457 4.320 0.001 0.000 0.204 161 K C 2.513 179.228 176.600 0.191 0.000 1.052 161 K CA 0.388 56.656 56.287 -0.033 0.000 0.945 161 K CB -0.620 31.849 32.500 -0.053 0.000 0.722 161 K HN 0.339 nan 8.250 nan 0.000 0.443 162 L N 1.155 122.525 121.223 0.245 0.000 2.083 162 L HA -0.151 4.189 4.340 0.001 0.000 0.209 162 L C 2.681 179.662 176.870 0.186 0.000 1.083 162 L CA 1.270 56.244 54.840 0.224 0.000 0.752 162 L CB -0.354 41.760 42.059 0.092 0.000 0.899 162 L HN 0.187 nan 8.230 nan 0.000 0.433 163 K N 0.398 120.884 120.400 0.144 0.000 2.057 163 K HA -0.259 4.062 4.320 0.001 0.000 0.207 163 K C 2.071 178.762 176.600 0.151 0.000 1.049 163 K CA 1.691 58.072 56.287 0.156 0.000 0.931 163 K CB -0.035 32.531 32.500 0.110 0.000 0.714 163 K HN 0.274 nan 8.250 nan 0.000 0.440 164 E N 0.427 120.679 120.200 0.086 0.000 2.058 164 E HA -0.231 4.120 4.350 0.001 0.000 0.194 164 E C 2.086 178.720 176.600 0.056 0.000 0.997 164 E CA 1.216 57.641 56.400 0.041 0.000 0.801 164 E CB -0.076 29.616 29.700 -0.013 0.000 0.746 164 E HN 0.265 nan 8.360 nan 0.000 0.450 165 L N 0.268 121.556 121.223 0.108 0.000 2.027 165 L HA -0.177 4.164 4.340 0.001 0.000 0.206 165 L C 2.279 179.230 176.870 0.134 0.000 1.074 165 L CA 1.878 56.787 54.840 0.115 0.000 0.745 165 L CB -0.976 41.212 42.059 0.214 0.000 0.898 165 L HN 0.254 nan 8.230 nan 0.000 0.433 166 Y N 0.748 121.081 120.300 0.056 0.000 2.114 166 Y HA -0.303 4.247 4.550 0.001 0.000 0.282 166 Y C 2.284 178.195 175.900 0.019 0.000 1.165 166 Y CA 2.216 60.344 58.100 0.046 0.000 1.148 166 Y CB -0.526 37.972 38.460 0.063 0.000 0.972 166 Y HN 0.358 nan 8.280 nan 0.000 0.504 167 D N -0.208 120.192 120.400 0.001 0.000 2.117 167 D HA -0.169 4.472 4.640 0.001 0.000 0.197 167 D C 2.213 178.440 176.300 -0.123 0.000 0.987 167 D CA 1.299 55.240 54.000 -0.099 0.000 0.829 167 D CB -0.604 40.193 40.800 -0.004 0.000 0.961 167 D HN 0.396 nan 8.370 nan 0.000 0.460 168 L N 0.347 121.515 121.223 -0.092 0.000 2.046 168 L HA -0.121 4.220 4.340 0.001 0.000 0.208 168 L C 2.215 178.958 176.870 -0.212 0.000 1.077 168 L CA 1.532 56.294 54.840 -0.131 0.000 0.747 168 L CB -0.460 41.526 42.059 -0.122 0.000 0.896 168 L HN -0.013 nan 8.230 nan 0.000 0.432 169 M N -0.666 118.799 119.600 -0.226 0.000 2.080 169 M HA -0.218 4.262 4.480 0.001 0.000 0.260 169 M C 1.977 178.198 176.300 -0.132 0.000 1.068 169 M CA 1.812 56.950 55.300 -0.270 0.000 1.109 169 M CB -0.689 31.858 32.600 -0.089 0.000 1.342 169 M HN 0.338 nan 8.290 nan 0.000 0.405 170 N N 0.329 118.897 118.700 -0.220 0.000 2.120 170 N HA -0.210 4.531 4.740 0.001 0.000 0.188 170 N C 1.666 177.127 175.510 -0.081 0.000 1.024 170 N CA 1.287 54.226 53.050 -0.185 0.000 0.852 170 N CB -0.580 37.709 38.487 -0.330 0.000 1.003 170 N HN 0.515 nan 8.380 nan 0.000 0.424 171 Q N 0.675 120.421 119.800 -0.090 0.000 2.061 171 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 171 Q C 1.382 177.383 176.000 0.002 0.000 0.984 171 Q CA 1.306 57.083 55.803 -0.043 0.000 0.846 171 Q CB 0.123 28.827 28.738 -0.056 0.000 0.902 171 Q HN 0.289 nan 8.270 nan 0.000 0.421 172 Q N -0.714 119.082 119.800 -0.006 0.000 2.311 172 Q HA 0.013 4.354 4.340 0.001 0.000 0.203 172 Q C 1.638 177.811 176.000 0.288 0.000 0.954 172 Q CA 1.105 56.964 55.803 0.093 0.000 0.885 172 Q CB 0.076 28.787 28.738 -0.045 0.000 0.963 172 Q HN 0.475 nan 8.270 nan 0.000 0.471 173 A N 0.614 123.611 122.820 0.295 0.000 2.169 173 A HA -0.058 4.262 4.320 0.001 0.000 0.212 173 A C 2.046 179.726 177.584 0.161 0.000 1.153 173 A CA 0.665 52.875 52.037 0.288 0.000 0.756 173 A CB -0.131 18.950 19.000 0.136 0.000 0.813 173 A HN 0.192 nan 8.150 nan 0.000 0.471 174 K N 0.384 120.851 120.400 0.111 0.000 2.001 174 K HA -0.031 4.289 4.320 0.001 0.000 0.208 174 K C -1.681 174.972 176.600 0.090 0.000 1.048 174 K CA 0.513 56.847 56.287 0.080 0.000 0.932 174 K CB -0.959 31.572 32.500 0.051 0.000 0.715 174 K HN 0.297 nan 8.250 nan 0.000 0.437 175 P HA -0.032 nan 4.420 nan 0.000 0.268 175 P C -0.428 176.905 177.300 0.054 0.000 1.205 175 P CA 0.308 63.448 63.100 0.067 0.000 0.771 175 P CB 0.758 32.473 31.700 0.024 0.000 0.858 176 H N 1.013 120.113 119.070 0.050 0.000 2.421 176 H HA -0.132 4.425 4.556 0.001 0.000 0.298 176 H C 0.588 175.942 175.328 0.044 0.000 1.087 176 H CA 1.709 57.781 56.048 0.040 0.000 1.330 176 H CB -0.461 29.318 29.762 0.029 0.000 1.388 176 H HN 0.307 nan 8.280 nan 0.000 0.526 177 D N 0.270 120.246 120.400 -0.707 0.000 2.491 177 D HA 0.046 4.687 4.640 0.001 0.000 0.228 177 D C 0.277 176.505 176.300 -0.120 0.000 1.183 177 D CA -0.266 53.475 54.000 -0.432 0.000 0.827 177 D CB -0.694 39.772 40.800 -0.556 0.000 0.989 177 D HN 0.319 nan 8.370 nan 0.000 0.494 178 T N -0.388 114.144 114.554 -0.037 0.000 2.946 178 T HA 0.021 4.372 4.350 0.001 0.000 0.311 178 T C 1.110 175.896 174.700 0.143 0.000 1.063 178 T CA 0.086 62.235 62.100 0.081 0.000 1.139 178 T CB 0.677 69.634 68.868 0.148 0.000 0.994 178 T HN 0.060 nan 8.240 nan 0.000 0.547 179 S N 3.392 119.220 115.700 0.213 0.000 2.528 179 S HA 0.145 4.616 4.470 0.001 0.000 0.219 179 S C 0.183 174.873 174.600 0.151 0.000 0.985 179 S CA -0.414 57.967 58.200 0.301 0.000 0.914 179 S CB -0.152 63.211 63.200 0.273 0.000 0.776 179 S HN 0.715 nan 8.310 nan 0.000 0.526 180 F N 3.663 123.543 119.950 -0.117 0.000 2.466 180 F HA 0.369 4.896 4.527 0.001 0.000 0.363 180 F C 0.906 176.696 175.800 -0.017 0.000 1.109 180 F CA -0.821 56.965 58.000 -0.358 0.000 1.161 180 F CB 0.333 39.290 39.000 -0.073 0.000 1.117 180 F HN -0.182 nan 8.300 nan 0.000 0.539 181 R N 2.990 123.339 120.500 -0.252 0.000 2.521 181 R HA 0.210 4.550 4.340 0.001 0.000 0.289 181 R C -0.371 175.744 176.300 -0.307 0.000 0.936 181 R CA 0.076 55.931 56.100 -0.409 0.000 1.089 181 R CB 0.259 30.367 30.300 -0.319 0.000 1.348 181 R HN 0.533 nan 8.270 nan 0.000 0.536 182 S N 0.108 115.789 115.700 -0.033 0.000 2.535 182 S HA 0.526 4.997 4.470 0.001 0.000 0.272 182 S C -1.242 173.591 174.600 0.388 0.000 1.149 182 S CA -0.609 57.720 58.200 0.216 0.000 0.888 182 S CB 1.213 64.585 63.200 0.286 0.000 1.110 182 S HN 0.074 nan 8.310 nan 0.000 0.463 183 I N 3.839 124.645 120.570 0.393 0.000 2.325 183 I HA 0.662 4.832 4.170 0.001 0.000 0.291 183 I C 0.861 177.196 176.117 0.363 0.000 1.019 183 I CA 0.323 61.861 61.300 0.397 0.000 1.302 183 I CB 1.002 39.185 38.000 0.305 0.000 1.401 183 I HN 0.902 nan 8.210 nan 0.000 0.485 184 G N 4.951 113.963 108.800 0.354 0.000 2.356 184 G HA2 0.085 4.046 3.960 0.001 0.000 0.300 184 G HA3 0.085 4.046 3.960 0.001 0.000 0.300 184 G C -1.598 173.501 174.900 0.332 0.000 1.331 184 G CA -0.988 44.343 45.100 0.386 0.000 0.905 184 G HN 0.532 nan 8.290 nan 0.000 0.587 185 E N -0.003 120.417 120.200 0.367 0.000 2.290 185 E HA 0.512 4.863 4.350 0.001 0.000 0.277 185 E C 0.343 177.093 176.600 0.250 0.000 1.035 185 E CA -0.206 56.449 56.400 0.425 0.000 0.873 185 E CB 1.366 31.341 29.700 0.457 0.000 1.029 185 E HN 0.705 nan 8.360 nan 0.000 0.419 186 I N -1.246 119.450 120.570 0.210 0.000 2.828 186 I HA 0.900 5.071 4.170 0.001 0.000 0.302 186 I C 0.265 176.307 176.117 -0.124 0.000 1.101 186 I CA -0.768 60.613 61.300 0.135 0.000 1.031 186 I CB 2.363 40.565 38.000 0.336 0.000 1.231 186 I HN 0.667 nan 8.210 nan 0.000 0.427 187 G N 3.754 112.228 108.800 -0.544 0.000 2.403 187 G HA2 0.254 4.214 3.960 0.001 0.000 0.223 187 G HA3 0.254 4.214 3.960 0.001 0.000 0.223 187 G C -1.950 172.547 174.900 -0.672 0.000 1.287 187 G CA -0.904 43.515 45.100 -1.135 0.000 0.982 187 G HN 0.692 nan 8.290 nan 0.000 0.471 188 L N 0.510 121.508 121.223 -0.374 0.000 2.401 188 L HA 0.704 5.045 4.340 0.001 0.000 0.266 188 L C -1.562 175.198 176.870 -0.184 0.000 0.991 188 L CA -0.804 53.916 54.840 -0.199 0.000 0.818 188 L CB 2.472 44.390 42.059 -0.236 0.000 1.321 188 L HN 0.569 nan 8.230 nan 0.000 0.413 189 D N 0.952 121.321 120.400 -0.052 0.000 2.336 189 D HA 0.189 4.829 4.640 0.001 0.000 0.248 189 D C -0.258 176.023 176.300 -0.031 0.000 1.326 189 D CA -0.305 53.678 54.000 -0.029 0.000 0.973 189 D CB 0.851 41.717 40.800 0.111 0.000 1.255 189 D HN 0.277 nan 8.370 nan 0.000 0.558 190 Y N 0.875 120.959 120.300 -0.359 0.000 2.529 190 Y HA 0.101 4.652 4.550 0.001 0.000 0.290 190 Y C 1.263 176.714 175.900 -0.748 0.000 1.177 190 Y CA -0.095 57.516 58.100 -0.816 0.000 1.305 190 Y CB -0.000 38.226 38.460 -0.389 0.000 1.047 190 Y HN 0.330 nan 8.280 nan 0.000 0.522 191 D N -0.392 119.867 120.400 -0.236 0.000 2.349 191 D HA 0.014 4.654 4.640 0.001 0.000 0.224 191 D C 1.002 177.254 176.300 -0.081 0.000 1.029 191 D CA 0.496 54.412 54.000 -0.140 0.000 0.879 191 D CB 0.254 41.014 40.800 -0.067 0.000 0.906 191 D HN 0.034 nan 8.370 nan 0.000 0.528 192 R N 0.217 120.607 120.500 -0.182 0.000 2.776 192 R HA 0.159 4.500 4.340 0.001 0.000 0.391 192 R C 0.324 176.553 176.300 -0.119 0.000 1.116 192 R CA -0.409 55.599 56.100 -0.153 0.000 1.056 192 R CB -0.633 29.665 30.300 -0.004 0.000 1.369 192 R HN 0.058 nan 8.270 nan 0.000 0.590 193 F N 1.172 121.163 119.950 0.069 0.000 2.451 193 F HA -0.099 4.428 4.527 0.001 0.000 0.299 193 F C 2.444 178.263 175.800 0.031 0.000 1.101 193 F CA 0.869 58.897 58.000 0.046 0.000 1.436 193 F CB -0.292 38.727 39.000 0.032 0.000 1.074 193 F HN 0.297 nan 8.300 nan 0.000 0.553 194 H N -2.704 116.388 119.070 0.037 0.000 2.521 194 H HA -0.126 4.430 4.556 0.001 0.000 0.286 194 H C 1.293 176.583 175.328 -0.062 0.000 1.034 194 H CA 1.317 57.314 56.048 -0.086 0.000 1.278 194 H CB -0.935 28.681 29.762 -0.245 0.000 1.386 194 H HN 0.222 nan 8.280 nan 0.000 0.567 195 Y N 1.843 122.029 120.300 -0.190 0.000 2.441 195 Y HA 0.166 4.717 4.550 0.001 0.000 0.288 195 Y C 1.087 177.017 175.900 0.049 0.000 1.118 195 Y CA 0.169 58.212 58.100 -0.096 0.000 1.215 195 Y CB 0.602 38.944 38.460 -0.197 0.000 1.118 195 Y HN 0.299 nan 8.280 nan 0.000 0.547 196 S N -1.149 114.702 115.700 0.252 0.000 2.537 196 S HA 0.482 4.953 4.470 0.001 0.000 0.271 196 S C -0.459 174.303 174.600 0.270 0.000 1.148 196 S CA -0.854 57.490 58.200 0.240 0.000 0.868 196 S CB 1.637 64.977 63.200 0.233 0.000 1.115 196 S HN 0.163 nan 8.310 nan 0.000 0.461 197 S N 1.196 117.002 115.700 0.177 0.000 2.593 197 S HA 0.316 4.787 4.470 0.001 0.000 0.269 197 S C 1.048 175.712 174.600 0.107 0.000 1.334 197 S CA -0.341 57.906 58.200 0.078 0.000 1.015 197 S CB 0.927 64.132 63.200 0.008 0.000 0.912 197 S HN 0.971 nan 8.310 nan 0.000 0.541 198 K N 0.778 121.114 120.400 -0.107 0.000 2.063 198 K HA -0.188 4.133 4.320 0.001 0.000 0.208 198 K C 1.638 178.243 176.600 0.008 0.000 1.048 198 K CA 1.943 58.212 56.287 -0.028 0.000 0.928 198 K CB -0.267 32.001 32.500 -0.388 0.000 0.713 198 K HN 0.720 nan 8.250 nan 0.000 0.442 199 E N 0.130 120.273 120.200 -0.096 0.000 2.072 199 E HA -0.138 4.212 4.350 0.001 0.000 0.191 199 E C 1.966 178.422 176.600 -0.240 0.000 0.985 199 E CA 1.226 57.487 56.400 -0.233 0.000 0.801 199 E CB -0.081 29.431 29.700 -0.314 0.000 0.750 199 E HN 0.258 nan 8.360 nan 0.000 0.452 200 M N 0.486 120.069 119.600 -0.028 0.000 2.117 200 M HA -0.165 4.315 4.480 0.001 0.000 0.262 200 M C 2.115 178.575 176.300 0.268 0.000 1.065 200 M CA 1.643 57.054 55.300 0.184 0.000 1.114 200 M CB -0.871 31.878 32.600 0.248 0.000 1.361 200 M HN 0.196 nan 8.290 nan 0.000 0.408 201 Q N -0.034 119.909 119.800 0.238 0.000 2.050 201 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 201 Q C 2.095 178.262 176.000 0.278 0.000 0.980 201 Q CA 1.476 57.452 55.803 0.288 0.000 0.840 201 Q CB -0.176 28.767 28.738 0.342 0.000 0.898 201 Q HN 0.522 nan 8.270 nan 0.000 0.424 202 K N 0.041 120.567 120.400 0.210 0.000 2.026 202 K HA -0.118 4.203 4.320 0.001 0.000 0.208 202 K C 2.148 178.774 176.600 0.044 0.000 1.048 202 K CA 1.342 57.737 56.287 0.179 0.000 0.929 202 K CB -0.154 32.410 32.500 0.107 0.000 0.713 202 K HN -0.002 nan 8.250 nan 0.000 0.439 203 V N 0.657 120.501 119.914 -0.118 0.000 2.295 203 V HA -0.223 3.898 4.120 0.001 0.000 0.246 203 V C 1.909 177.722 176.094 -0.469 0.000 1.049 203 V CA 1.779 63.876 62.300 -0.339 0.000 1.024 203 V CB -0.455 31.061 31.823 -0.512 0.000 0.648 203 V HN 0.177 nan 8.190 nan 0.000 0.447 204 F N -1.394 118.501 119.950 -0.090 0.000 2.512 204 F HA 0.057 4.584 4.527 0.001 0.000 0.296 204 F C 1.977 177.782 175.800 0.009 0.000 1.110 204 F CA 0.479 58.364 58.000 -0.193 0.000 1.446 204 F CB -0.542 38.327 39.000 -0.218 0.000 1.092 204 F HN 0.133 nan 8.300 nan 0.000 0.554 205 F N 1.656 121.650 119.950 0.072 0.000 2.075 205 F HA -0.194 4.334 4.527 0.001 0.000 0.297 205 F C 2.416 178.195 175.800 -0.034 0.000 1.113 205 F CA 2.027 60.058 58.000 0.051 0.000 1.218 205 F CB -0.932 38.113 39.000 0.076 0.000 0.984 205 F HN 0.114 nan 8.300 nan 0.000 0.472 206 E N -0.265 119.833 120.200 -0.169 0.000 2.077 206 E HA -0.199 4.152 4.350 0.001 0.000 0.193 206 E C 2.048 178.547 176.600 -0.168 0.000 0.989 206 E CA 1.375 57.625 56.400 -0.249 0.000 0.800 206 E CB -0.099 29.512 29.700 -0.149 0.000 0.746 206 E HN 0.353 nan 8.360 nan 0.000 0.452 207 E N 0.577 120.641 120.200 -0.226 0.000 2.110 207 E HA -0.195 4.155 4.350 0.001 0.000 0.193 207 E C 2.085 178.599 176.600 -0.143 0.000 0.988 207 E CA 0.994 57.248 56.400 -0.244 0.000 0.804 207 E CB -0.171 29.237 29.700 -0.487 0.000 0.745 207 E HN 0.483 nan 8.360 nan 0.000 0.458 208 Q N 0.152 119.908 119.800 -0.073 0.000 2.167 208 Q HA -0.031 4.310 4.340 0.001 0.000 0.202 208 Q C 2.444 178.441 176.000 -0.005 0.000 0.970 208 Q CA 0.656 56.484 55.803 0.041 0.000 0.855 208 Q CB -0.062 28.785 28.738 0.182 0.000 0.911 208 Q HN 0.256 nan 8.270 nan 0.000 0.438 209 L N 0.558 121.679 121.223 -0.170 0.000 2.083 209 L HA -0.215 4.125 4.340 0.001 0.000 0.209 209 L C 2.246 179.003 176.870 -0.187 0.000 1.083 209 L CA 1.257 55.874 54.840 -0.372 0.000 0.752 209 L CB -0.283 41.091 42.059 -1.142 0.000 0.899 209 L HN 0.139 nan 8.230 nan 0.000 0.433 210 K N 0.229 120.562 120.400 -0.111 0.000 2.026 210 K HA -0.139 4.182 4.320 0.001 0.000 0.208 210 K C 2.067 178.705 176.600 0.062 0.000 1.048 210 K CA 1.300 57.477 56.287 -0.183 0.000 0.929 210 K CB -0.188 32.007 32.500 -0.508 0.000 0.713 210 K HN 0.211 nan 8.250 nan 0.000 0.439 211 I N 1.362 121.955 120.570 0.038 0.000 2.264 211 I HA -0.296 3.874 4.170 0.001 0.000 0.248 211 I C 2.419 178.660 176.117 0.205 0.000 1.111 211 I CA 1.401 62.760 61.300 0.098 0.000 1.382 211 I CB -0.365 37.714 38.000 0.132 0.000 1.060 211 I HN 0.220 nan 8.210 nan 0.000 0.418 212 S N -0.729 115.076 115.700 0.176 0.000 2.507 212 S HA -0.121 4.350 4.470 0.001 0.000 0.235 212 S C 1.567 176.302 174.600 0.225 0.000 0.988 212 S CA 0.688 59.001 58.200 0.189 0.000 0.944 212 S CB -0.612 62.676 63.200 0.147 0.000 0.762 212 S HN 0.497 nan 8.310 nan 0.000 0.526 213 C N 0.601 120.067 119.300 0.277 0.000 3.104 213 C HA 0.504 4.964 4.460 0.001 0.000 0.284 213 C C 1.968 177.112 174.990 0.255 0.000 1.326 213 C CA -0.620 58.586 59.018 0.312 0.000 1.725 213 C CB -1.401 26.611 27.740 0.454 0.000 2.156 213 C HN 0.577 nan 8.230 nan 0.000 0.638 214 L N 2.022 123.393 121.223 0.248 0.000 2.313 214 L HA 0.016 4.357 4.340 0.001 0.000 0.214 214 L C 0.686 177.663 176.870 0.179 0.000 1.119 214 L CA 1.136 56.079 54.840 0.173 0.000 0.809 214 L CB -0.220 41.855 42.059 0.026 0.000 0.933 214 L HN 0.653 nan 8.230 nan 0.000 0.449 215 N N -4.139 114.692 118.700 0.217 0.000 2.647 215 N HA 0.126 4.867 4.740 0.001 0.000 0.266 215 N C -0.136 175.454 175.510 0.133 0.000 1.373 215 N CA -0.681 52.470 53.050 0.167 0.000 0.807 215 N CB 0.491 39.093 38.487 0.191 0.000 1.513 215 N HN -0.314 nan 8.380 nan 0.000 0.505 216 D N -0.113 120.349 120.400 0.103 0.000 2.149 216 D HA -0.160 4.481 4.640 0.001 0.000 0.198 216 D C 1.250 177.597 176.300 0.079 0.000 0.990 216 D CA 1.389 55.443 54.000 0.089 0.000 0.839 216 D CB 0.074 40.917 40.800 0.072 0.000 0.948 216 D HN 0.673 nan 8.370 nan 0.000 0.460 217 K N 0.350 120.797 120.400 0.079 0.000 2.001 217 K HA -0.032 4.289 4.320 0.001 0.000 0.208 217 K C 2.178 178.846 176.600 0.113 0.000 1.048 217 K CA 0.627 56.965 56.287 0.086 0.000 0.932 217 K CB -0.106 32.435 32.500 0.069 0.000 0.715 217 K HN 0.083 nan 8.250 nan 0.000 0.437 218 L N 0.768 122.022 121.223 0.052 0.000 2.131 218 L HA -0.141 4.200 4.340 0.001 0.000 0.210 218 L C 2.369 179.312 176.870 0.121 0.000 1.092 218 L CA 0.949 55.791 54.840 0.004 0.000 0.759 218 L CB -0.368 41.718 42.059 0.045 0.000 0.903 218 L HN 0.192 nan 8.230 nan 0.000 0.435 219 S N -0.711 115.070 115.700 0.136 0.000 2.419 219 S HA -0.151 4.320 4.470 0.001 0.000 0.235 219 S C 2.033 176.686 174.600 0.089 0.000 1.019 219 S CA 1.361 59.650 58.200 0.148 0.000 0.982 219 S CB -0.062 63.236 63.200 0.164 0.000 0.789 219 S HN 0.344 nan 8.310 nan 0.000 0.490 220 S N -0.349 115.380 115.700 0.049 0.000 2.535 220 S HA 0.248 4.719 4.470 0.001 0.000 0.214 220 S C -0.062 174.514 174.600 -0.040 0.000 0.980 220 S CA -0.308 57.850 58.200 -0.071 0.000 0.907 220 S CB -0.004 63.092 63.200 -0.173 0.000 0.790 220 S HN 0.413 nan 8.310 nan 0.000 0.510 221 Y N 3.490 123.706 120.300 -0.139 0.000 2.610 221 Y HA 0.156 4.707 4.550 0.001 0.000 0.332 221 Y C -2.014 173.795 175.900 -0.151 0.000 1.201 221 Y CA -2.129 55.867 58.100 -0.173 0.000 1.465 221 Y CB 0.071 38.422 38.460 -0.182 0.000 1.283 221 Y HN 0.135 nan 8.280 nan 0.000 0.563 222 P HA 0.114 nan 4.420 nan 0.000 0.272 222 P C -0.900 176.433 177.300 0.054 0.000 1.223 222 P CA -0.047 62.979 63.100 -0.123 0.000 0.784 222 P CB 0.997 32.507 31.700 -0.316 0.000 0.923 223 L N 2.626 123.870 121.223 0.035 0.000 2.289 223 L HA 0.399 4.740 4.340 0.001 0.000 0.285 223 L C 0.275 177.309 176.870 0.273 0.000 1.049 223 L CA -0.756 54.169 54.840 0.141 0.000 0.804 223 L CB 0.466 42.537 42.059 0.021 0.000 1.195 223 L HN 0.303 nan 8.230 nan 0.000 0.428 224 F N 4.867 124.932 119.950 0.192 0.000 2.332 224 F HA 0.514 5.042 4.527 0.001 0.000 0.368 224 F C -0.666 175.267 175.800 0.222 0.000 1.110 224 F CA -0.417 57.711 58.000 0.214 0.000 1.087 224 F CB 0.543 39.653 39.000 0.183 0.000 1.235 224 F HN 0.206 nan 8.300 nan 0.000 0.470 225 L N 5.471 126.685 121.223 -0.014 0.000 2.325 225 L HA 0.417 4.757 4.340 0.001 0.000 0.278 225 L C -0.947 175.921 176.870 -0.003 0.000 1.023 225 L CA -1.055 53.861 54.840 0.127 0.000 0.811 225 L CB 1.800 44.074 42.059 0.358 0.000 1.249 225 L HN 0.544 nan 8.230 nan 0.000 0.431 226 H N 3.918 122.914 119.070 -0.124 0.000 2.481 226 H HA 0.595 5.152 4.556 0.001 0.000 0.333 226 H C -1.033 174.008 175.328 -0.478 0.000 1.066 226 H CA -0.581 55.310 56.048 -0.260 0.000 1.209 226 H CB 1.349 30.915 29.762 -0.326 0.000 1.445 226 H HN 0.388 nan 8.280 nan 0.000 0.488 227 M N 5.770 124.820 119.600 -0.916 0.000 2.213 227 M HA 0.353 4.834 4.480 0.001 0.000 0.286 227 M C -1.814 174.013 176.300 -0.788 0.000 1.008 227 M CA -0.523 54.181 55.300 -0.995 0.000 0.937 227 M CB 1.318 33.042 32.600 -1.460 0.000 1.600 227 M HN 0.901 nan 8.290 nan 0.000 0.450 228 R N 2.817 122.957 120.500 -0.600 0.000 2.514 228 R HA 0.510 4.850 4.340 0.001 0.000 0.296 228 R C -0.240 175.850 176.300 -0.349 0.000 1.012 228 R CA 0.292 56.132 56.100 -0.434 0.000 0.897 228 R CB 1.079 31.191 30.300 -0.313 0.000 1.184 228 R HN 0.889 nan 8.270 nan 0.000 0.440 229 S N 1.913 117.440 115.700 -0.289 0.000 3.521 229 S HA -0.253 4.217 4.470 0.001 0.000 0.328 229 S C 0.137 174.615 174.600 -0.204 0.000 1.165 229 S CA 1.225 59.316 58.200 -0.181 0.000 0.941 229 S CB -1.166 61.975 63.200 -0.098 0.000 0.951 229 S HN 0.829 nan 8.310 nan 0.000 0.539 230 A N -1.352 121.245 122.820 -0.372 0.000 2.543 230 A HA 0.506 4.826 4.320 0.001 0.000 0.279 230 A C 1.272 178.723 177.584 -0.222 0.000 0.917 230 A CA 0.446 52.150 52.037 -0.556 0.000 1.036 230 A CB -0.447 17.815 19.000 -1.231 0.000 1.227 230 A HN 0.658 nan 8.150 nan 0.000 0.503 231 C N -0.360 118.875 119.300 -0.109 0.000 2.432 231 C HA -0.127 4.334 4.460 0.001 0.000 0.277 231 C C 2.205 177.268 174.990 0.121 0.000 1.249 231 C CA 2.080 61.103 59.018 0.009 0.000 1.725 231 C CB -0.681 27.072 27.740 0.021 0.000 2.028 231 C HN 0.690 nan 8.230 nan 0.000 0.477 232 D N 0.585 121.043 120.400 0.096 0.000 2.117 232 D HA -0.105 4.535 4.640 0.001 0.000 0.197 232 D C 1.712 178.097 176.300 0.143 0.000 0.987 232 D CA 1.532 55.601 54.000 0.115 0.000 0.829 232 D CB -0.622 40.237 40.800 0.099 0.000 0.961 232 D HN 0.546 nan 8.370 nan 0.000 0.460 233 D N -0.541 119.958 120.400 0.165 0.000 2.178 233 D HA -0.097 4.544 4.640 0.001 0.000 0.202 233 D C 1.741 178.184 176.300 0.237 0.000 0.974 233 D CA 0.227 54.346 54.000 0.198 0.000 0.841 233 D CB -0.337 40.635 40.800 0.287 0.000 0.953 233 D HN 0.187 nan 8.370 nan 0.000 0.478 234 F N 1.017 121.005 119.950 0.064 0.000 2.113 234 F HA -0.165 4.363 4.527 0.001 0.000 0.297 234 F C 2.131 178.028 175.800 0.161 0.000 1.103 234 F CA 0.980 59.064 58.000 0.140 0.000 1.248 234 F CB -0.248 38.755 39.000 0.005 0.000 0.999 234 F HN -0.225 nan 8.300 nan 0.000 0.475 235 V N 0.752 120.811 119.914 0.241 0.000 2.407 235 V HA -0.335 3.785 4.120 0.001 0.000 0.248 235 V C 2.417 178.532 176.094 0.035 0.000 1.055 235 V CA 2.242 64.603 62.300 0.101 0.000 1.049 235 V CB -0.885 31.022 31.823 0.139 0.000 0.662 235 V HN 0.503 nan 8.190 nan 0.000 0.455 236 Q N -0.206 119.627 119.800 0.055 0.000 2.061 236 Q HA -0.222 4.118 4.340 0.001 0.000 0.204 236 Q C 2.208 178.184 176.000 -0.041 0.000 0.984 236 Q CA 2.230 58.040 55.803 0.012 0.000 0.846 236 Q CB -0.182 28.574 28.738 0.031 0.000 0.902 236 Q HN 0.644 nan 8.270 nan 0.000 0.421 237 I N 0.298 120.848 120.570 -0.033 0.000 2.202 237 I HA -0.291 3.880 4.170 0.001 0.000 0.242 237 I C 2.203 178.271 176.117 -0.080 0.000 1.091 237 I CA 0.886 62.125 61.300 -0.100 0.000 1.368 237 I CB -0.169 37.759 38.000 -0.119 0.000 1.058 237 I HN 0.261 nan 8.210 nan 0.000 0.410 238 L N 0.228 121.381 121.223 -0.116 0.000 2.083 238 L HA -0.197 4.144 4.340 0.001 0.000 0.209 238 L C 2.661 179.537 176.870 0.011 0.000 1.083 238 L CA 1.074 55.884 54.840 -0.051 0.000 0.752 238 L CB -0.670 41.330 42.059 -0.099 0.000 0.899 238 L HN 0.307 nan 8.230 nan 0.000 0.433 239 E N 1.051 121.242 120.200 -0.016 0.000 2.118 239 E HA -0.238 4.113 4.350 0.001 0.000 0.195 239 E C 2.239 178.804 176.600 -0.058 0.000 0.992 239 E CA 1.318 57.710 56.400 -0.013 0.000 0.804 239 E CB 0.079 29.772 29.700 -0.011 0.000 0.741 239 E HN 0.455 nan 8.360 nan 0.000 0.458 240 R N -1.026 119.400 120.500 -0.124 0.000 2.096 240 R HA -0.101 4.240 4.340 0.001 0.000 0.235 240 R C 2.370 178.540 176.300 -0.217 0.000 1.127 240 R CA 1.483 57.443 56.100 -0.233 0.000 0.968 240 R CB -0.291 29.687 30.300 -0.537 0.000 0.861 240 R HN 0.189 nan 8.270 nan 0.000 0.440 241 F N -0.416 119.334 119.950 -0.333 0.000 2.293 241 F HA -0.096 4.431 4.527 0.001 0.000 0.297 241 F C 2.266 177.677 175.800 -0.648 0.000 1.089 241 F CA 0.573 58.183 58.000 -0.650 0.000 1.377 241 F CB -0.183 37.941 39.000 -1.460 0.000 1.051 241 F HN -0.226 nan 8.300 nan 0.000 0.511 242 V N -0.676 119.136 119.914 -0.171 0.000 2.295 242 V HA -0.254 3.866 4.120 0.001 0.000 0.246 242 V C 2.134 178.235 176.094 0.011 0.000 1.049 242 V CA 1.664 63.988 62.300 0.039 0.000 1.024 242 V CB -0.573 31.317 31.823 0.111 0.000 0.648 242 V HN 0.150 nan 8.190 nan 0.000 0.447 243 V N -0.813 119.091 119.914 -0.017 0.000 2.649 243 V HA 0.394 4.514 4.120 0.001 0.000 0.248 243 V C 1.001 177.107 176.094 0.019 0.000 1.054 243 V CA 1.116 63.426 62.300 0.016 0.000 1.073 243 V CB -0.540 31.295 31.823 0.020 0.000 0.699 243 V HN 0.792 nan 8.190 nan 0.000 0.463 244 G N 0.608 109.353 108.800 -0.091 0.000 2.770 244 G HA2 0.084 4.045 3.960 0.001 0.000 0.686 244 G HA3 0.084 4.045 3.960 0.001 0.000 0.686 244 G C -0.950 173.895 174.900 -0.092 0.000 1.180 244 G CA -0.367 44.546 45.100 -0.311 0.000 0.767 244 G HN 0.904 nan 8.290 nan 0.000 0.646 245 F N -1.214 118.425 119.950 -0.519 0.000 2.686 245 F HA 0.889 5.416 4.527 0.001 0.000 0.311 245 F C -0.304 175.442 175.800 -0.090 0.000 1.128 245 F CA -0.963 56.919 58.000 -0.195 0.000 0.946 245 F CB 1.331 40.164 39.000 -0.277 0.000 1.336 245 F HN 0.557 nan 8.300 nan 0.000 0.457 246 T N 1.177 115.780 114.554 0.080 0.000 2.797 246 T HA 0.292 4.642 4.350 0.001 0.000 0.279 246 T C -1.510 173.256 174.700 0.109 0.000 0.991 246 T CA -0.309 61.808 62.100 0.028 0.000 0.979 246 T CB 1.121 70.065 68.868 0.126 0.000 0.943 246 T HN 0.655 nan 8.240 nan 0.000 0.444 247 D N 2.390 122.826 120.400 0.061 0.000 2.485 247 D HA 0.192 4.832 4.640 0.001 0.000 0.221 247 D C 0.988 177.349 176.300 0.102 0.000 1.112 247 D CA -0.394 53.708 54.000 0.170 0.000 0.911 247 D CB 0.637 41.590 40.800 0.255 0.000 1.019 247 D HN 0.512 nan 8.370 nan 0.000 0.516 248 E N 2.253 122.500 120.200 0.078 0.000 2.112 248 E HA -0.134 4.217 4.350 0.001 0.000 0.190 248 E C 1.691 178.311 176.600 0.033 0.000 0.979 248 E CA 0.648 57.074 56.400 0.042 0.000 0.814 248 E CB 0.276 29.994 29.700 0.030 0.000 0.762 248 E HN 0.546 nan 8.360 nan 0.000 0.460 249 K N 0.944 121.366 120.400 0.037 0.000 2.097 249 K HA -0.141 4.180 4.320 0.001 0.000 0.205 249 K C 0.652 177.257 176.600 0.009 0.000 1.050 249 K CA 1.226 57.521 56.287 0.013 0.000 0.938 249 K CB -0.160 32.342 32.500 0.004 0.000 0.718 249 K HN -0.185 nan 8.250 nan 0.000 0.442 250 D N 1.104 121.529 120.400 0.043 0.000 2.740 250 D HA -0.142 4.499 4.640 0.001 0.000 0.231 250 D C -0.012 176.283 176.300 -0.009 0.000 1.194 250 D CA 1.025 55.057 54.000 0.054 0.000 0.673 250 D CB -1.084 39.752 40.800 0.060 0.000 0.995 250 D HN 0.415 nan 8.370 nan 0.000 0.411 251 T N -0.327 114.180 114.554 -0.078 0.000 2.699 251 T HA -0.207 4.144 4.350 0.001 0.000 0.268 251 T C 1.452 175.883 174.700 -0.448 0.000 1.036 251 T CA 1.483 63.394 62.100 -0.316 0.000 1.147 251 T CB -0.282 68.286 68.868 -0.499 0.000 0.862 251 T HN 0.404 nan 8.240 nan 0.000 0.446 252 F N 1.124 121.075 119.950 0.002 0.000 2.692 252 F HA 0.282 4.809 4.527 0.001 0.000 0.303 252 F C 1.008 176.819 175.800 0.017 0.000 1.114 252 F CA -0.388 57.621 58.000 0.015 0.000 1.361 252 F CB -0.565 38.434 39.000 -0.003 0.000 1.063 252 F HN 0.074 nan 8.300 nan 0.000 0.550 253 Q N 0.079 119.937 119.800 0.096 0.000 2.468 253 Q HA -0.232 4.109 4.340 0.001 0.000 0.289 253 Q C 1.052 177.091 176.000 0.066 0.000 1.299 253 Q CA 0.180 56.022 55.803 0.064 0.000 0.838 253 Q CB -1.943 26.823 28.738 0.048 0.000 1.195 253 Q HN 0.544 nan 8.270 nan 0.000 0.456 254 L N -0.637 120.631 121.223 0.075 0.000 2.156 254 L HA -0.182 4.159 4.340 0.001 0.000 0.208 254 L C 2.109 178.971 176.870 -0.013 0.000 1.095 254 L CA 1.464 56.314 54.840 0.017 0.000 0.770 254 L CB -0.268 41.815 42.059 0.040 0.000 0.914 254 L HN 0.386 nan 8.230 nan 0.000 0.439 255 Q N 0.376 120.191 119.800 0.024 0.000 2.515 255 Q HA -0.096 4.244 4.340 0.001 0.000 0.212 255 Q C 2.233 178.235 176.000 0.003 0.000 0.970 255 Q CA 1.066 56.871 55.803 0.004 0.000 0.941 255 Q CB -0.108 28.634 28.738 0.006 0.000 0.998 255 Q HN 0.522 nan 8.270 nan 0.000 0.518 256 K N 0.458 120.865 120.400 0.011 0.000 2.426 256 K HA 0.157 4.478 4.320 0.001 0.000 0.193 256 K C 0.699 177.316 176.600 0.028 0.000 1.028 256 K CA 0.448 56.748 56.287 0.021 0.000 1.047 256 K CB -0.168 32.349 32.500 0.029 0.000 0.821 256 K HN 0.133 nan 8.250 nan 0.000 0.513 261 S N -0.071 115.603 115.700 -0.044 0.000 2.533 261 S HA 0.736 5.207 4.470 0.001 0.000 0.271 261 S C 0.611 175.169 174.600 -0.070 0.000 1.143 261 S CA 0.347 58.513 58.200 -0.057 0.000 0.891 261 S CB 1.412 64.568 63.200 -0.073 0.000 1.105 261 S HN 0.795 nan 8.310 nan 0.000 0.468 262 S N 1.764 117.434 115.700 -0.050 0.000 2.561 262 S HA 0.021 4.492 4.470 0.001 0.000 0.225 262 S C 1.872 176.437 174.600 -0.058 0.000 0.977 262 S CA 1.418 59.591 58.200 -0.045 0.000 0.926 262 S CB -0.511 62.671 63.200 -0.030 0.000 0.769 262 S HN 1.074 nan 8.310 nan 0.000 0.533 263 S N 0.024 115.680 115.700 -0.073 0.000 2.402 263 S HA 0.289 4.760 4.470 0.001 0.000 0.229 263 S C 1.890 176.444 174.600 -0.077 0.000 1.021 263 S CA 1.196 59.355 58.200 -0.069 0.000 0.974 263 S CB -0.812 62.351 63.200 -0.061 0.000 0.800 263 S HN 1.710 nan 8.310 nan 0.000 0.484 264 G N 0.382 109.091 108.800 -0.152 0.000 2.159 264 G HA2 -0.274 3.686 3.960 0.001 0.000 0.256 264 G HA3 -0.274 3.686 3.960 0.001 0.000 0.256 264 G C -0.176 174.522 174.900 -0.336 0.000 0.977 264 G CA 0.192 45.169 45.100 -0.205 0.000 0.652 264 G HN 0.661 nan 8.290 nan 0.000 0.531 265 F N 1.827 121.484 119.950 -0.489 0.000 2.421 265 F HA 0.687 5.215 4.527 0.001 0.000 0.358 265 F C -0.176 175.233 175.800 -0.652 0.000 1.115 265 F CA -1.656 56.058 58.000 -0.475 0.000 1.160 265 F CB 0.393 39.223 39.000 -0.284 0.000 1.123 265 F HN 0.083 nan 8.300 nan 0.000 0.508 266 Y N 5.703 125.326 120.300 -1.128 0.000 2.328 266 Y HA 0.473 5.023 4.550 0.001 0.000 0.337 266 Y C -0.175 175.081 175.900 -1.073 0.000 0.966 266 Y CA -0.710 56.822 58.100 -0.947 0.000 1.136 266 Y CB 1.492 39.309 38.460 -1.073 0.000 1.170 266 Y HN 0.489 nan 8.280 nan 0.000 0.470 267 K N 3.412 123.523 120.400 -0.480 0.000 2.535 267 K HA 0.425 4.746 4.320 0.001 0.000 0.251 267 K C -1.599 175.038 176.600 0.062 0.000 0.942 267 K CA -0.720 55.377 56.287 -0.316 0.000 0.798 267 K CB 1.163 33.448 32.500 -0.359 0.000 1.267 267 K HN 0.352 nan 8.250 nan 0.000 0.434 268 F N 3.123 123.147 119.950 0.123 0.000 2.563 268 F HA 0.042 4.570 4.527 0.001 0.000 0.363 268 F C 1.360 177.231 175.800 0.117 0.000 1.123 268 F CA -0.102 57.981 58.000 0.140 0.000 1.307 268 F CB 0.102 39.178 39.000 0.126 0.000 1.115 268 F HN 0.459 nan 8.300 nan 0.000 0.592 269 H N 5.486 124.710 119.070 0.257 0.000 2.972 269 H HA 0.006 4.562 4.556 0.001 0.000 0.343 269 H C -1.633 173.770 175.328 0.125 0.000 1.054 269 H CA -0.952 55.183 56.048 0.145 0.000 1.412 269 H CB 1.171 30.990 29.762 0.095 0.000 1.385 269 H HN 0.258 nan 8.280 nan 0.000 0.600 270 P HA -0.096 nan 4.420 nan 0.000 0.221 270 P C 0.318 177.689 177.300 0.118 0.000 1.145 270 P CA 1.192 64.286 63.100 -0.010 0.000 0.795 270 P CB 0.365 31.998 31.700 -0.112 0.000 0.775 271 D N -1.820 118.776 120.400 0.325 0.000 2.369 271 D HA 0.031 4.672 4.640 0.001 0.000 0.211 271 D C 0.774 177.146 176.300 0.121 0.000 1.077 271 D CA -0.071 54.059 54.000 0.218 0.000 0.842 271 D CB -0.088 40.837 40.800 0.209 0.000 0.947 271 D HN 0.172 nan 8.370 nan 0.000 0.509 272 R N 1.915 122.494 120.500 0.131 0.000 2.522 272 R HA 0.005 4.346 4.340 0.001 0.000 0.284 272 R C -0.118 176.138 176.300 -0.074 0.000 1.032 272 R CA 0.021 56.102 56.100 -0.032 0.000 1.049 272 R CB 0.462 30.709 30.300 -0.087 0.000 0.956 272 R HN -0.367 nan 8.270 nan 0.000 0.422 273 K N 5.332 125.667 120.400 -0.108 0.000 2.143 273 K HA 0.297 4.617 4.320 0.001 0.000 0.272 273 K C -0.451 176.106 176.600 -0.072 0.000 1.001 273 K CA -0.487 55.774 56.287 -0.044 0.000 0.915 273 K CB 1.202 33.611 32.500 -0.150 0.000 1.047 273 K HN 0.553 nan 8.250 nan 0.000 0.458 274 L N 2.371 123.623 121.223 0.047 0.000 2.388 274 L HA 0.331 4.671 4.340 0.001 0.000 0.267 274 L C -0.655 176.307 176.870 0.154 0.000 0.995 274 L CA -1.019 53.839 54.840 0.030 0.000 0.864 274 L CB 1.625 43.676 42.059 -0.014 0.000 1.216 274 L HN 0.095 nan 8.230 nan 0.000 0.430 275 V N 4.054 124.054 119.914 0.144 0.000 2.350 275 V HA 0.243 4.364 4.120 0.001 0.000 0.276 275 V C 0.298 176.448 176.094 0.093 0.000 1.028 275 V CA -0.567 61.834 62.300 0.169 0.000 0.860 275 V CB 1.957 33.916 31.823 0.226 0.000 0.990 275 V HN 0.387 nan 8.190 nan 0.000 0.453 276 V N 5.470 125.444 119.914 0.099 0.000 2.339 276 V HA 0.175 4.295 4.120 0.001 0.000 0.261 276 V C 0.298 176.386 176.094 -0.011 0.000 1.058 276 V CA -0.538 61.786 62.300 0.040 0.000 0.897 276 V CB 0.141 31.998 31.823 0.056 0.000 1.052 276 V HN 0.933 nan 8.190 nan 0.000 0.480 277 H N 3.966 122.873 119.070 -0.272 0.000 2.815 277 H HA 0.199 4.756 4.556 0.001 0.000 0.350 277 H C 0.877 176.136 175.328 -0.115 0.000 1.080 277 H CA 0.670 56.546 56.048 -0.287 0.000 1.433 277 H CB 0.635 29.979 29.762 -0.697 0.000 1.432 277 H HN 0.779 nan 8.280 nan 0.000 0.592 278 S N 3.125 118.587 115.700 -0.397 0.000 3.608 278 S HA -0.249 4.221 4.470 0.001 0.000 0.382 278 S C -0.359 174.092 174.600 -0.249 0.000 0.945 278 S CA 0.613 58.539 58.200 -0.458 0.000 1.256 278 S CB -2.057 60.592 63.200 -0.920 0.000 0.913 278 S HN 0.620 nan 8.310 nan 0.000 0.518 279 F N 2.561 122.382 119.950 -0.215 0.000 2.472 279 F HA 0.438 4.966 4.527 0.001 0.000 0.364 279 F C 1.369 177.077 175.800 -0.153 0.000 1.090 279 F CA 0.660 58.545 58.000 -0.191 0.000 1.188 279 F CB 0.885 39.808 39.000 -0.128 0.000 1.105 279 F HN 0.256 nan 8.300 nan 0.000 0.536 280 T N 1.803 115.819 114.554 -0.898 0.000 3.111 280 T HA 0.362 4.712 4.350 0.001 0.000 0.284 280 T C 0.917 175.114 174.700 -0.838 0.000 0.983 280 T CA 0.100 61.799 62.100 -0.669 0.000 0.900 280 T CB -0.505 68.132 68.868 -0.385 0.000 1.132 280 T HN 0.670 nan 8.240 nan 0.000 0.531 281 G N 2.209 110.085 108.800 -1.540 0.000 2.529 281 G HA2 0.429 4.390 3.960 0.001 0.000 0.277 281 G HA3 0.429 4.390 3.960 0.001 0.000 0.277 281 G C 0.235 174.905 174.900 -0.384 0.000 1.383 281 G CA -0.004 44.572 45.100 -0.873 0.000 1.050 281 G HN 0.696 nan 8.290 nan 0.000 0.526 282 S N -1.720 113.927 115.700 -0.088 0.000 2.707 282 S HA 0.547 5.017 4.470 0.001 0.000 0.276 282 S C 1.582 176.274 174.600 0.153 0.000 1.179 282 S CA 0.252 58.469 58.200 0.028 0.000 0.992 282 S CB 1.456 64.660 63.200 0.007 0.000 1.030 282 S HN 1.258 nan 8.310 nan 0.000 0.554 283 A N 0.711 123.592 122.820 0.102 0.000 1.940 283 A HA -0.005 4.316 4.320 0.001 0.000 0.219 283 A C 1.990 179.617 177.584 0.073 0.000 1.176 283 A CA 1.406 53.497 52.037 0.090 0.000 0.631 283 A CB -1.153 17.878 19.000 0.052 0.000 0.814 283 A HN 0.824 nan 8.150 nan 0.000 0.446 284 I N -0.093 120.514 120.570 0.062 0.000 2.179 284 I HA -0.256 3.914 4.170 0.001 0.000 0.242 284 I C 2.003 178.161 176.117 0.069 0.000 1.088 284 I CA 1.530 62.861 61.300 0.051 0.000 1.357 284 I CB -0.453 37.571 38.000 0.039 0.000 1.051 284 I HN 0.249 nan 8.210 nan 0.000 0.409 285 D N 0.666 121.131 120.400 0.107 0.000 2.106 285 D HA -0.225 4.415 4.640 0.001 0.000 0.191 285 D C 2.027 178.413 176.300 0.144 0.000 0.997 285 D CA 1.351 55.445 54.000 0.157 0.000 0.834 285 D CB -0.498 40.438 40.800 0.227 0.000 0.956 285 D HN 0.172 nan 8.370 nan 0.000 0.448 286 L N 0.993 122.304 121.223 0.145 0.000 2.012 286 L HA -0.204 4.137 4.340 0.001 0.000 0.210 286 L C 2.066 178.876 176.870 -0.101 0.000 1.073 286 L CA 1.736 56.494 54.840 -0.137 0.000 0.748 286 L CB -0.550 41.415 42.059 -0.156 0.000 0.891 286 L HN -0.070 nan 8.230 nan 0.000 0.431 287 Q N -0.077 119.706 119.800 -0.030 0.000 2.119 287 Q HA -0.194 4.147 4.340 0.001 0.000 0.201 287 Q C 2.245 178.237 176.000 -0.014 0.000 0.972 287 Q CA 1.521 57.307 55.803 -0.028 0.000 0.847 287 Q CB -0.262 28.471 28.738 -0.009 0.000 0.903 287 Q HN 0.595 nan 8.270 nan 0.000 0.433 288 K N 0.315 120.723 120.400 0.013 0.000 2.057 288 K HA -0.075 4.246 4.320 0.001 0.000 0.207 288 K C 2.266 178.888 176.600 0.037 0.000 1.049 288 K CA 0.884 57.192 56.287 0.034 0.000 0.931 288 K CB -0.131 32.406 32.500 0.062 0.000 0.714 288 K HN 0.130 nan 8.250 nan 0.000 0.440 289 L N 0.741 121.977 121.223 0.022 0.000 2.027 289 L HA -0.162 4.178 4.340 0.001 0.000 0.206 289 L C 2.316 179.168 176.870 -0.031 0.000 1.074 289 L CA 1.021 55.875 54.840 0.022 0.000 0.745 289 L CB -0.434 41.605 42.059 -0.033 0.000 0.898 289 L HN 0.158 nan 8.230 nan 0.000 0.433 290 L N -0.159 121.015 121.223 -0.082 0.000 2.131 290 L HA -0.192 4.148 4.340 0.001 0.000 0.210 290 L C 2.070 178.900 176.870 -0.066 0.000 1.092 290 L CA 0.934 55.714 54.840 -0.100 0.000 0.759 290 L CB -0.541 41.450 42.059 -0.115 0.000 0.903 290 L HN 0.380 nan 8.230 nan 0.000 0.435 291 N N -0.144 118.534 118.700 -0.035 0.000 2.463 291 N HA -0.079 4.662 4.740 0.001 0.000 0.181 291 N C 1.746 177.255 175.510 -0.002 0.000 1.078 291 N CA 0.474 53.513 53.050 -0.019 0.000 0.902 291 N CB 0.058 38.540 38.487 -0.009 0.000 0.970 291 N HN 0.187 nan 8.380 nan 0.000 0.451 292 L N -0.138 121.092 121.223 0.011 0.000 2.042 292 L HA 0.006 4.347 4.340 0.001 0.000 0.210 292 L C 0.533 177.423 176.870 0.033 0.000 1.076 292 L CA 1.256 56.116 54.840 0.033 0.000 0.749 292 L CB -0.176 41.917 42.059 0.056 0.000 0.893 292 L HN 0.002 nan 8.230 nan 0.000 0.432 293 S N -2.730 112.976 115.700 0.010 0.000 2.542 293 S HA 0.427 4.898 4.470 0.001 0.000 0.276 293 S C -2.416 172.153 174.600 -0.051 0.000 1.148 293 S CA -0.573 57.631 58.200 0.006 0.000 0.886 293 S CB 1.452 64.679 63.200 0.044 0.000 1.109 293 S HN 0.043 nan 8.310 nan 0.000 0.458 294 P HA 0.021 nan 4.420 nan 0.000 0.228 294 P C 0.359 177.547 177.300 -0.185 0.000 1.151 294 P CA 0.798 63.830 63.100 -0.113 0.000 0.770 294 P CB -0.100 31.557 31.700 -0.071 0.000 0.786 295 N N -0.434 118.198 118.700 -0.114 0.000 2.322 295 N HA 0.080 4.821 4.740 0.001 0.000 0.194 295 N C 0.542 176.000 175.510 -0.087 0.000 1.126 295 N CA -0.004 52.997 53.050 -0.082 0.000 0.845 295 N CB 0.175 38.680 38.487 0.031 0.000 0.976 295 N HN 0.185 nan 8.380 nan 0.000 0.475 296 I N 1.437 121.904 120.570 -0.171 0.000 2.496 296 I HA 0.128 4.299 4.170 0.001 0.000 0.285 296 I C 0.074 175.979 176.117 -0.353 0.000 1.080 296 I CA 0.061 61.294 61.300 -0.113 0.000 1.404 296 I CB -0.226 37.733 38.000 -0.068 0.000 1.403 296 I HN -0.156 nan 8.210 nan 0.000 0.539 297 F N 5.971 125.891 119.950 -0.050 0.000 2.538 297 F HA 0.527 5.055 4.527 0.001 0.000 0.325 297 F C 0.203 175.972 175.800 -0.053 0.000 1.066 297 F CA -0.851 57.117 58.000 -0.054 0.000 0.946 297 F CB 1.751 40.721 39.000 -0.051 0.000 1.199 297 F HN 0.097 nan 8.300 nan 0.000 0.473 298 I N 1.842 122.476 120.570 0.108 0.000 2.389 298 I HA 0.322 4.492 4.170 0.001 0.000 0.288 298 I C 0.278 176.452 176.117 0.094 0.000 0.999 298 I CA -0.580 60.724 61.300 0.008 0.000 1.129 298 I CB 0.928 38.821 38.000 -0.177 0.000 1.288 298 I HN 0.623 nan 8.210 nan 0.000 0.444 299 G N 5.773 114.647 108.800 0.122 0.000 2.370 299 G HA2 0.473 4.434 3.960 0.001 0.000 0.272 299 G HA3 0.473 4.434 3.960 0.001 0.000 0.272 299 G C -0.542 174.444 174.900 0.144 0.000 1.208 299 G CA -0.174 45.024 45.100 0.164 0.000 0.856 299 G HN 0.355 nan 8.290 nan 0.000 0.500 300 V N 3.863 123.864 119.914 0.145 0.000 2.444 300 V HA 0.411 4.532 4.120 0.001 0.000 0.294 300 V C -0.355 175.813 176.094 0.123 0.000 1.022 300 V CA -0.882 61.492 62.300 0.123 0.000 0.850 300 V CB 1.181 33.067 31.823 0.105 0.000 0.992 300 V HN 1.005 nan 8.190 nan 0.000 0.426 301 N N 3.232 121.995 118.700 0.104 0.000 3.091 301 N HA 0.506 5.246 4.740 0.001 0.000 0.329 301 N C 1.165 176.733 175.510 0.096 0.000 1.430 301 N CA -0.108 53.012 53.050 0.117 0.000 0.755 301 N CB 0.804 39.379 38.487 0.146 0.000 1.626 301 N HN 0.379 nan 8.380 nan 0.000 0.614 302 G N -0.848 108.025 108.800 0.122 0.000 2.448 302 G HA2 -0.213 3.747 3.960 0.001 0.000 0.219 302 G HA3 -0.213 3.747 3.960 0.001 0.000 0.219 302 G C 0.958 175.887 174.900 0.048 0.000 1.127 302 G CA 0.894 46.066 45.100 0.121 0.000 0.766 302 G HN 0.629 nan 8.290 nan 0.000 0.552 303 c N 0.879 119.502 118.600 0.038 0.000 2.432 303 c HA 0.044 4.615 4.570 0.001 0.000 0.280 303 c C 3.084 177.129 174.090 -0.074 0.000 1.353 303 c CA 1.065 57.373 56.329 -0.035 0.000 1.766 303 c CB -0.669 41.828 42.510 -0.023 0.000 1.924 303 c HN 0.392 nan 8.230 nan 0.000 0.509 304 S N 0.541 116.222 115.700 -0.033 0.000 2.603 304 S HA 0.143 4.613 4.470 0.001 0.000 0.229 304 S C 1.027 175.623 174.600 -0.006 0.000 0.972 304 S CA 0.747 58.934 58.200 -0.022 0.000 0.935 304 S CB -0.177 63.050 63.200 0.046 0.000 0.769 304 S HN 0.628 nan 8.310 nan 0.000 0.536 305 L N -0.303 120.909 121.223 -0.019 0.000 3.298 305 L HA 0.349 4.690 4.340 0.001 0.000 0.296 305 L C 1.646 178.502 176.870 -0.023 0.000 1.237 305 L CA -0.114 54.734 54.840 0.014 0.000 1.038 305 L CB 0.234 42.329 42.059 0.061 0.000 1.423 305 L HN 0.024 nan 8.230 nan 0.000 0.605 306 R N 0.343 120.760 120.500 -0.139 0.000 2.090 306 R HA -0.000 4.340 4.340 0.001 0.000 0.228 306 R C 0.966 177.221 176.300 -0.075 0.000 1.110 306 R CA 1.474 57.408 56.100 -0.277 0.000 0.973 306 R CB -0.034 30.010 30.300 -0.426 0.000 0.869 306 R HN 0.368 nan 8.270 nan 0.000 0.440 307 T N -2.930 111.602 114.554 -0.036 0.000 2.942 307 T HA 0.236 4.587 4.350 0.001 0.000 0.289 307 T C 0.724 175.440 174.700 0.028 0.000 1.044 307 T CA -0.919 61.183 62.100 0.004 0.000 1.023 307 T CB 2.377 71.238 68.868 -0.011 0.000 1.123 307 T HN -0.019 nan 8.240 nan 0.000 0.512 308 E N 0.157 120.379 120.200 0.036 0.000 2.085 308 E HA -0.204 4.147 4.350 0.001 0.000 0.194 308 E C 1.908 178.531 176.600 0.038 0.000 0.994 308 E CA 1.460 57.888 56.400 0.046 0.000 0.801 308 E CB -0.005 29.718 29.700 0.039 0.000 0.743 308 E HN 0.864 nan 8.360 nan 0.000 0.453 309 E N 1.042 121.255 120.200 0.022 0.000 2.051 309 E HA -0.241 4.110 4.350 0.001 0.000 0.192 309 E C 1.657 178.269 176.600 0.020 0.000 0.991 309 E CA 1.381 57.792 56.400 0.017 0.000 0.799 309 E CB -0.085 29.617 29.700 0.003 0.000 0.748 309 E HN 0.270 nan 8.360 nan 0.000 0.449 310 N N 0.226 118.931 118.700 0.007 0.000 2.061 310 N HA -0.196 4.545 4.740 0.001 0.000 0.193 310 N C 2.056 177.591 175.510 0.041 0.000 1.030 310 N CA 1.444 54.499 53.050 0.009 0.000 0.856 310 N CB -0.122 38.355 38.487 -0.016 0.000 1.023 310 N HN 0.171 nan 8.380 nan 0.000 0.424 311 L N 0.496 121.749 121.223 0.050 0.000 2.046 311 L HA -0.118 4.223 4.340 0.001 0.000 0.208 311 L C 2.580 179.481 176.870 0.051 0.000 1.077 311 L CA 0.868 55.745 54.840 0.063 0.000 0.747 311 L CB -0.629 41.492 42.059 0.103 0.000 0.896 311 L HN 0.227 nan 8.230 nan 0.000 0.432 312 A N -0.207 122.643 122.820 0.049 0.000 1.940 312 A HA -0.138 4.182 4.320 0.001 0.000 0.219 312 A C 2.341 179.950 177.584 0.042 0.000 1.176 312 A CA 1.780 53.841 52.037 0.041 0.000 0.631 312 A CB -0.720 18.302 19.000 0.037 0.000 0.814 312 A HN 0.215 nan 8.150 nan 0.000 0.446 313 V N -0.636 119.312 119.914 0.058 0.000 2.379 313 V HA -0.182 3.939 4.120 0.001 0.000 0.245 313 V C 2.532 178.670 176.094 0.073 0.000 1.044 313 V CA 1.751 64.101 62.300 0.083 0.000 1.036 313 V CB -0.636 31.273 31.823 0.143 0.000 0.664 313 V HN 0.357 nan 8.190 nan 0.000 0.453 314 V N 0.077 120.035 119.914 0.073 0.000 2.469 314 V HA -0.308 3.813 4.120 0.001 0.000 0.251 314 V C 2.410 178.513 176.094 0.015 0.000 1.064 314 V CA 2.263 64.593 62.300 0.050 0.000 1.066 314 V CB -0.706 31.147 31.823 0.050 0.000 0.667 314 V HN 0.548 nan 8.190 nan 0.000 0.461 315 K N -0.242 120.166 120.400 0.013 0.000 2.209 315 K HA -0.207 4.113 4.320 0.001 0.000 0.204 315 K C 2.067 178.664 176.600 -0.006 0.000 1.048 315 K CA 1.381 57.667 56.287 -0.001 0.000 0.940 315 K CB -0.044 32.458 32.500 0.004 0.000 0.729 315 K HN 0.568 nan 8.250 nan 0.000 0.451 316 Q N -0.014 119.784 119.800 -0.004 0.000 2.424 316 Q HA 0.103 4.444 4.340 0.001 0.000 0.204 316 Q C -0.134 175.842 176.000 -0.040 0.000 0.933 316 Q CA 0.061 55.854 55.803 -0.017 0.000 0.929 316 Q CB 0.333 29.064 28.738 -0.011 0.000 1.037 316 Q HN 0.298 nan 8.270 nan 0.000 0.511 317 I N 3.087 123.631 120.570 -0.044 0.000 2.452 317 I HA 0.091 4.262 4.170 0.001 0.000 0.287 317 I C -2.155 173.931 176.117 -0.051 0.000 1.079 317 I CA -2.163 59.095 61.300 -0.070 0.000 1.387 317 I CB 0.463 38.423 38.000 -0.068 0.000 1.404 317 I HN -0.190 nan 8.210 nan 0.000 0.522 318 P HA 0.002 nan 4.420 nan 0.000 0.265 318 P C 0.710 177.994 177.300 -0.026 0.000 1.193 318 P CA 0.163 63.234 63.100 -0.048 0.000 0.765 318 P CB 0.521 32.179 31.700 -0.071 0.000 0.823 319 T N 1.558 116.108 114.554 -0.007 0.000 2.720 319 T HA -0.187 4.163 4.350 0.001 0.000 0.268 319 T C 1.389 176.114 174.700 0.041 0.000 1.037 319 T CA 1.569 63.679 62.100 0.017 0.000 1.144 319 T CB -0.385 68.493 68.868 0.018 0.000 0.864 319 T HN 0.609 nan 8.240 nan 0.000 0.444 320 E N 1.534 121.754 120.200 0.033 0.000 2.482 320 E HA -0.089 4.261 4.350 0.001 0.000 0.196 320 E C 1.418 178.087 176.600 0.115 0.000 1.047 320 E CA 0.617 57.059 56.400 0.071 0.000 0.869 320 E CB -0.169 29.559 29.700 0.047 0.000 0.836 320 E HN 0.450 nan 8.360 nan 0.000 0.520 321 R N 0.387 120.906 120.500 0.032 0.000 2.432 321 R HA 0.362 4.703 4.340 0.001 0.000 0.260 321 R C 0.391 176.769 176.300 0.130 0.000 0.935 321 R CA -0.223 55.855 56.100 -0.036 0.000 1.080 321 R CB 0.550 30.694 30.300 -0.260 0.000 1.155 321 R HN 0.083 nan 8.270 nan 0.000 0.531 322 L N 1.739 123.042 121.223 0.134 0.000 2.295 322 L HA 0.465 4.805 4.340 0.001 0.000 0.285 322 L C -1.086 175.879 176.870 0.158 0.000 1.035 322 L CA -0.603 54.308 54.840 0.119 0.000 0.806 322 L CB 0.923 43.025 42.059 0.070 0.000 1.214 322 L HN -0.043 nan 8.230 nan 0.000 0.426 323 L N 5.540 126.860 121.223 0.162 0.000 2.342 323 L HA 0.531 4.872 4.340 0.001 0.000 0.271 323 L C -0.734 176.238 176.870 0.169 0.000 1.008 323 L CA -0.759 54.173 54.840 0.154 0.000 0.818 323 L CB 1.949 44.098 42.059 0.150 0.000 1.296 323 L HN 0.553 nan 8.230 nan 0.000 0.427 324 L N 2.238 123.573 121.223 0.187 0.000 2.325 324 L HA 0.566 4.907 4.340 0.001 0.000 0.279 324 L C -0.336 176.669 176.870 0.224 0.000 1.054 324 L CA -0.347 54.609 54.840 0.194 0.000 0.804 324 L CB 1.521 43.703 42.059 0.206 0.000 1.200 324 L HN 0.701 nan 8.230 nan 0.000 0.436 325 E N -0.611 119.716 120.200 0.212 0.000 2.423 325 E HA 0.323 4.673 4.350 0.001 0.000 0.280 325 E C -0.435 176.291 176.600 0.210 0.000 1.030 325 E CA -0.597 55.948 56.400 0.242 0.000 0.812 325 E CB 1.536 31.431 29.700 0.324 0.000 1.313 325 E HN 0.543 nan 8.360 nan 0.000 0.456 326 T N -2.760 111.926 114.554 0.219 0.000 3.034 326 T HA 0.096 4.446 4.350 0.001 0.000 0.248 326 T C 0.724 175.582 174.700 0.263 0.000 1.040 326 T CA 0.728 62.952 62.100 0.207 0.000 1.107 326 T CB -0.261 68.713 68.868 0.176 0.000 0.932 326 T HN 0.697 nan 8.240 nan 0.000 0.474 327 D N 1.306 121.905 120.400 0.331 0.000 3.012 327 D HA -0.148 4.492 4.640 0.001 0.000 0.222 327 D C 0.273 176.811 176.300 0.396 0.000 1.167 327 D CA 0.649 54.904 54.000 0.426 0.000 0.854 327 D CB -1.527 39.526 40.800 0.421 0.000 1.107 327 D HN 0.952 nan 8.370 nan 0.000 0.421 328 A N 0.472 123.475 122.820 0.304 0.000 2.565 328 A HA 0.309 4.630 4.320 0.001 0.000 0.237 328 A C -0.897 176.829 177.584 0.237 0.000 1.053 328 A CA 0.059 52.266 52.037 0.283 0.000 0.755 328 A CB 0.418 19.619 19.000 0.335 0.000 0.980 328 A HN 0.222 nan 8.150 nan 0.000 0.506 329 P HA 0.039 nan 4.420 nan 0.000 0.255 329 P C -0.359 176.679 177.300 -0.436 0.000 1.248 329 P CA 0.209 63.035 63.100 -0.457 0.000 0.807 329 P CB 0.015 31.065 31.700 -1.083 0.000 1.150 330 W N -0.935 120.426 121.300 0.103 0.000 2.166 330 W HA 0.365 5.026 4.660 0.001 0.000 0.364 330 W C 0.944 177.541 176.519 0.128 0.000 1.344 330 W CA -0.429 56.976 57.345 0.101 0.000 1.471 330 W CB -0.143 29.375 29.460 0.095 0.000 1.220 330 W HN -0.161 nan 8.180 nan 0.000 0.666 331 c N 1.002 119.837 118.600 0.391 0.000 4.497 331 c HA -0.212 4.359 4.570 0.001 0.000 0.292 331 c C 0.662 174.907 174.090 0.259 0.000 1.366 331 c CA -0.081 56.413 56.329 0.275 0.000 1.987 331 c CB -3.156 39.499 42.510 0.241 0.000 1.241 331 c HN 0.747 nan 8.230 nan 0.000 0.788 332 E N 0.146 120.501 120.200 0.259 0.000 2.502 332 E HA 0.223 4.574 4.350 0.001 0.000 0.261 332 E C 0.091 176.896 176.600 0.342 0.000 0.974 332 E CA 0.118 56.669 56.400 0.250 0.000 0.936 332 E CB 0.427 30.242 29.700 0.193 0.000 0.926 332 E HN 0.654 nan 8.360 nan 0.000 0.459 333 I N 5.286 126.069 120.570 0.354 0.000 2.352 333 I HA 0.127 4.298 4.170 0.001 0.000 0.290 333 I C 0.308 176.648 176.117 0.371 0.000 1.036 333 I CA 0.033 61.607 61.300 0.455 0.000 1.336 333 I CB 0.741 38.986 38.000 0.408 0.000 1.407 333 I HN 0.362 nan 8.210 nan 0.000 0.497 334 K N 5.616 126.034 120.400 0.029 0.000 2.221 334 K HA 0.497 4.817 4.320 0.001 0.000 0.243 334 K C 0.594 176.995 176.600 -0.332 0.000 0.968 334 K CA -0.897 55.240 56.287 -0.251 0.000 0.846 334 K CB 1.814 33.939 32.500 -0.625 0.000 1.141 334 K HN 0.398 nan 8.250 nan 0.000 0.434 335 R N 0.075 120.239 120.500 -0.560 0.000 2.193 335 R HA -0.100 4.241 4.340 0.001 0.000 0.229 335 R C 1.492 177.565 176.300 -0.379 0.000 1.110 335 R CA 1.747 57.298 56.100 -0.916 0.000 0.988 335 R CB -0.334 29.415 30.300 -0.919 0.000 0.871 335 R HN 0.716 nan 8.270 nan 0.000 0.458 336 T N -2.912 111.474 114.554 -0.280 0.000 3.129 336 T HA 0.034 4.385 4.350 0.001 0.000 0.251 336 T C 0.449 175.178 174.700 0.049 0.000 1.117 336 T CA 0.064 62.094 62.100 -0.116 0.000 1.034 336 T CB -0.191 68.619 68.868 -0.096 0.000 0.968 336 T HN 0.283 nan 8.240 nan 0.000 0.526 337 H N -0.236 118.860 119.070 0.043 0.000 2.482 337 H HA 0.602 5.158 4.556 0.001 0.000 0.344 337 H C 1.459 176.840 175.328 0.087 0.000 1.151 337 H CA -0.698 55.396 56.048 0.076 0.000 1.300 337 H CB 1.392 31.221 29.762 0.113 0.000 1.494 337 H HN 0.174 nan 8.280 nan 0.000 0.542 338 A N 1.536 124.475 122.820 0.197 0.000 2.070 338 A HA -0.189 4.131 4.320 0.001 0.000 0.220 338 A C 2.232 179.886 177.584 0.117 0.000 1.159 338 A CA 1.614 53.720 52.037 0.115 0.000 0.656 338 A CB -0.700 18.352 19.000 0.087 0.000 0.800 338 A HN 0.752 nan 8.150 nan 0.000 0.453 339 S N -1.415 114.404 115.700 0.199 0.000 2.447 339 S HA -0.113 4.357 4.470 0.001 0.000 0.233 339 S C 1.644 176.339 174.600 0.158 0.000 1.006 339 S CA 1.040 59.385 58.200 0.242 0.000 0.957 339 S CB -0.688 62.655 63.200 0.238 0.000 0.773 339 S HN 0.482 nan 8.310 nan 0.000 0.507 340 F N 3.699 123.656 119.950 0.011 0.000 2.216 340 F HA -0.112 4.416 4.527 0.001 0.000 0.300 340 F C 2.686 178.396 175.800 -0.149 0.000 1.085 340 F CA 1.539 59.492 58.000 -0.077 0.000 1.326 340 F CB -0.551 38.378 39.000 -0.117 0.000 1.027 340 F HN 0.378 nan 8.300 nan 0.000 0.497 341 Q N -0.979 118.690 119.800 -0.217 0.000 2.197 341 Q HA -0.292 4.049 4.340 0.001 0.000 0.207 341 Q C 1.699 177.423 176.000 -0.461 0.000 0.984 341 Q CA 2.266 57.848 55.803 -0.368 0.000 0.869 341 Q CB -1.302 27.153 28.738 -0.473 0.000 0.906 341 Q HN 0.506 nan 8.270 nan 0.000 0.426 342 Y N 1.037 121.242 120.300 -0.159 0.000 2.314 342 Y HA 0.014 4.565 4.550 0.001 0.000 0.293 342 Y C 2.175 177.930 175.900 -0.241 0.000 1.129 342 Y CA 0.567 58.580 58.100 -0.144 0.000 1.201 342 Y CB -0.224 38.160 38.460 -0.127 0.000 0.999 342 Y HN 0.018 nan 8.280 nan 0.000 0.541 343 L N -0.709 120.301 121.223 -0.355 0.000 2.093 343 L HA -0.173 4.168 4.340 0.001 0.000 0.208 343 L C 2.681 179.279 176.870 -0.453 0.000 1.085 343 L CA 1.036 55.572 54.840 -0.507 0.000 0.755 343 L CB -0.936 40.669 42.059 -0.758 0.000 0.904 343 L HN 0.230 nan 8.230 nan 0.000 0.435 344 A N 0.555 122.974 122.820 -0.668 0.000 1.883 344 A HA -0.279 4.041 4.320 0.001 0.000 0.217 344 A C 2.421 179.958 177.584 -0.079 0.000 1.186 344 A CA 2.167 54.027 52.037 -0.295 0.000 0.624 344 A CB -0.514 18.383 19.000 -0.172 0.000 0.822 344 A HN 0.357 nan 8.150 nan 0.000 0.444 345 K N -1.772 118.598 120.400 -0.051 0.000 2.009 345 K HA -0.228 4.093 4.320 0.001 0.000 0.210 345 K C 1.870 178.499 176.600 0.049 0.000 1.049 345 K CA 2.009 58.311 56.287 0.025 0.000 0.929 345 K CB -0.428 32.125 32.500 0.088 0.000 0.714 345 K HN 0.458 nan 8.250 nan 0.000 0.440 346 Y N 1.660 121.919 120.300 -0.069 0.000 2.224 346 Y HA -0.190 4.361 4.550 0.001 0.000 0.289 346 Y C 2.481 178.440 175.900 0.098 0.000 1.146 346 Y CA 1.602 59.684 58.100 -0.030 0.000 1.182 346 Y CB -0.173 38.167 38.460 -0.198 0.000 0.983 346 Y HN 0.265 nan 8.280 nan 0.000 0.524 347 Q N -0.554 119.394 119.800 0.248 0.000 2.096 347 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 347 Q C 2.504 178.573 176.000 0.116 0.000 0.982 347 Q CA 1.980 57.919 55.803 0.225 0.000 0.850 347 Q CB -0.178 28.664 28.738 0.173 0.000 0.901 347 Q HN 0.716 nan 8.270 nan 0.000 0.422 348 E N 0.193 120.431 120.200 0.064 0.000 2.033 348 E HA -0.073 4.277 4.350 0.001 0.000 0.189 348 E C 1.809 178.409 176.600 0.001 0.000 0.979 348 E CA 1.499 57.915 56.400 0.028 0.000 0.802 348 E CB -0.460 29.248 29.700 0.013 0.000 0.763 348 E HN 0.314 nan 8.360 nan 0.000 0.449 349 V N -3.477 116.414 119.914 -0.039 0.000 3.528 349 V HA 0.413 4.534 4.120 0.001 0.000 0.294 349 V C 1.277 177.298 176.094 -0.122 0.000 1.404 349 V CA 0.060 62.313 62.300 -0.078 0.000 1.065 349 V CB 0.321 32.087 31.823 -0.095 0.000 0.904 349 V HN 0.321 nan 8.190 nan 0.000 0.435 350 R N 0.109 120.536 120.500 -0.120 0.000 2.600 350 R HA 0.249 4.589 4.340 0.001 0.000 0.392 350 R C -0.202 176.142 176.300 0.074 0.000 1.032 350 R CA 0.340 56.381 56.100 -0.098 0.000 1.139 350 R CB -0.010 30.088 30.300 -0.337 0.000 1.400 350 R HN 0.472 nan 8.270 nan 0.000 0.566 351 D N 0.839 121.287 120.400 0.080 0.000 2.811 351 D HA -0.237 4.403 4.640 0.001 0.000 0.231 351 D C -0.376 176.020 176.300 0.161 0.000 1.157 351 D CA 0.920 54.977 54.000 0.095 0.000 0.716 351 D CB -1.583 39.248 40.800 0.053 0.000 1.077 351 D HN 0.204 nan 8.370 nan 0.000 0.428 352 F N 1.345 121.347 119.950 0.088 0.000 2.443 352 F HA 0.219 4.747 4.527 0.001 0.000 0.353 352 F C 0.797 176.654 175.800 0.094 0.000 1.101 352 F CA -0.114 57.960 58.000 0.123 0.000 1.226 352 F CB 0.699 39.824 39.000 0.208 0.000 1.140 352 F HN -0.247 nan 8.300 nan 0.000 0.557 353 E N 6.380 126.167 120.200 -0.690 0.000 2.134 353 E HA 0.121 4.472 4.350 0.001 0.000 0.278 353 E C -1.741 174.520 176.600 -0.565 0.000 0.959 353 E CA -0.362 55.755 56.400 -0.472 0.000 0.783 353 E CB 1.633 31.094 29.700 -0.397 0.000 1.095 353 E HN 0.685 nan 8.360 nan 0.000 0.399 354 Y N 4.625 124.778 120.300 -0.245 0.000 2.329 354 Y HA 0.320 4.870 4.550 0.001 0.000 0.328 354 Y C -2.268 173.645 175.900 0.021 0.000 0.992 354 Y CA -1.846 56.234 58.100 -0.034 0.000 1.151 354 Y CB 1.264 39.865 38.460 0.235 0.000 1.150 354 Y HN 0.386 nan 8.280 nan 0.000 0.450 355 P HA 0.224 nan 4.420 nan 0.000 0.274 355 P C 0.035 177.148 177.300 -0.312 0.000 1.260 355 P CA 0.029 62.834 63.100 -0.491 0.000 0.793 355 P CB 1.151 32.641 31.700 -0.349 0.000 1.048 356 A N -0.430 122.226 122.820 -0.273 0.000 2.066 356 A HA 0.131 4.452 4.320 0.001 0.000 0.218 356 A C 0.562 177.708 177.584 -0.729 0.000 1.157 356 A CA 0.960 52.740 52.037 -0.429 0.000 0.670 356 A CB -0.641 18.214 19.000 -0.242 0.000 0.804 356 A HN 0.483 nan 8.150 nan 0.000 0.453 357 F N -1.725 118.112 119.950 -0.189 0.000 2.643 357 F HA 0.382 4.910 4.527 0.001 0.000 0.314 357 F C 0.122 175.794 175.800 -0.213 0.000 1.096 357 F CA -1.124 56.753 58.000 -0.205 0.000 0.953 357 F CB 1.264 40.147 39.000 -0.194 0.000 1.345 357 F HN -0.246 nan 8.300 nan 0.000 0.468 358 K N 1.002 121.345 120.400 -0.095 0.000 2.485 358 K HA 0.307 4.628 4.320 0.001 0.000 0.277 358 K C -0.700 175.889 176.600 -0.018 0.000 0.990 358 K CA 0.243 56.447 56.287 -0.138 0.000 0.994 358 K CB 0.430 32.719 32.500 -0.352 0.000 0.906 358 K HN 0.522 nan 8.250 nan 0.000 0.488 359 S N 1.098 116.822 115.700 0.040 0.000 2.513 359 S HA 0.514 4.985 4.470 0.001 0.000 0.299 359 S C -0.750 173.902 174.600 0.086 0.000 1.087 359 S CA -1.002 57.237 58.200 0.065 0.000 1.012 359 S CB 1.712 64.914 63.200 0.003 0.000 1.044 359 S HN 0.455 nan 8.310 nan 0.000 0.485 360 V N 0.055 120.009 119.914 0.067 0.000 3.040 360 V HA 0.652 4.772 4.120 0.001 0.000 0.312 360 V C -0.666 175.395 176.094 -0.056 0.000 1.115 360 V CA -1.377 60.930 62.300 0.011 0.000 0.998 360 V CB 1.282 33.099 31.823 -0.011 0.000 1.042 360 V HN 0.747 nan 8.190 nan 0.000 0.433 361 K N 1.447 121.798 120.400 -0.082 0.000 2.336 361 K HA 0.165 4.485 4.320 0.001 0.000 0.262 361 K C 1.303 177.784 176.600 -0.198 0.000 0.992 361 K CA 0.268 56.470 56.287 -0.141 0.000 0.927 361 K CB 0.724 33.150 32.500 -0.125 0.000 0.956 361 K HN 0.887 nan 8.250 nan 0.000 0.495 362 K N 0.922 121.109 120.400 -0.356 0.000 2.152 362 K HA -0.249 4.072 4.320 0.001 0.000 0.206 362 K C 0.995 177.475 176.600 -0.200 0.000 1.048 362 K CA 2.284 58.289 56.287 -0.469 0.000 0.933 362 K CB -0.408 31.365 32.500 -1.212 0.000 0.721 362 K HN 0.675 nan 8.250 nan 0.000 0.447 363 N N 0.191 118.799 118.700 -0.154 0.000 2.461 363 N HA -0.034 4.707 4.740 0.001 0.000 0.188 363 N C 0.986 176.515 175.510 0.032 0.000 1.134 363 N CA 0.044 53.153 53.050 0.098 0.000 0.878 363 N CB 0.347 38.923 38.487 0.150 0.000 0.972 363 N HN 0.037 nan 8.380 nan 0.000 0.456 364 K N -0.145 120.229 120.400 -0.044 0.000 2.374 364 K HA 0.142 4.463 4.320 0.001 0.000 0.202 364 K C 1.112 177.633 176.600 -0.133 0.000 1.040 364 K CA -0.102 56.140 56.287 -0.076 0.000 1.085 364 K CB 0.339 32.789 32.500 -0.083 0.000 0.873 364 K HN 0.185 nan 8.250 nan 0.000 0.539 365 L N 1.416 122.557 121.223 -0.136 0.000 2.131 365 L HA 0.059 4.399 4.340 0.001 0.000 0.206 365 L C 2.122 178.873 176.870 -0.199 0.000 1.087 365 L CA 1.458 56.158 54.840 -0.233 0.000 0.767 365 L CB -0.480 41.351 42.059 -0.380 0.000 0.917 365 L HN 0.111 nan 8.230 nan 0.000 0.441 366 A N -0.551 122.224 122.820 -0.074 0.000 1.892 366 A HA -0.324 3.996 4.320 0.001 0.000 0.218 366 A C 2.099 179.638 177.584 -0.075 0.000 1.188 366 A CA 2.110 54.133 52.037 -0.024 0.000 0.631 366 A CB -1.095 17.939 19.000 0.056 0.000 0.822 366 A HN 0.555 nan 8.150 nan 0.000 0.447 367 D N -0.863 119.481 120.400 -0.094 0.000 2.263 367 D HA -0.097 4.544 4.640 0.001 0.000 0.208 367 D C 1.686 177.893 176.300 -0.155 0.000 0.971 367 D CA 1.193 55.130 54.000 -0.105 0.000 0.867 367 D CB -0.111 40.630 40.800 -0.099 0.000 0.929 367 D HN 0.464 nan 8.370 nan 0.000 0.492 368 K N -0.823 119.432 120.400 -0.241 0.000 2.426 368 K HA 0.207 4.528 4.320 0.001 0.000 0.193 368 K C 1.638 178.133 176.600 -0.174 0.000 1.028 368 K CA -0.018 56.073 56.287 -0.327 0.000 1.047 368 K CB 0.333 32.363 32.500 -0.783 0.000 0.821 368 K HN 0.177 nan 8.250 nan 0.000 0.513 369 L N 1.424 122.570 121.223 -0.128 0.000 2.478 369 L HA -0.077 4.263 4.340 0.001 0.000 0.223 369 L C 1.104 177.940 176.870 -0.057 0.000 1.140 369 L CA 0.460 55.250 54.840 -0.084 0.000 0.842 369 L CB -0.302 41.710 42.059 -0.077 0.000 0.953 369 L HN 0.316 nan 8.230 nan 0.000 0.452 370 N N 0.223 118.891 118.700 -0.052 0.000 2.373 370 N HA 0.040 4.780 4.740 0.001 0.000 0.181 370 N C 0.562 176.058 175.510 -0.024 0.000 1.082 370 N CA 0.295 53.323 53.050 -0.037 0.000 0.885 370 N CB -0.002 38.464 38.487 -0.034 0.000 0.977 370 N HN 0.094 nan 8.380 nan 0.000 0.462 371 A N 0.535 123.345 122.820 -0.018 0.000 2.271 371 A HA 0.366 4.687 4.320 0.001 0.000 0.288 371 A C 0.971 178.570 177.584 0.026 0.000 1.094 371 A CA -0.465 51.579 52.037 0.012 0.000 0.828 371 A CB 0.779 19.800 19.000 0.035 0.000 1.091 371 A HN 0.045 nan 8.150 nan 0.000 0.493 372 E N 0.300 120.519 120.200 0.032 0.000 2.158 372 E HA -0.065 4.285 4.350 0.001 0.000 0.191 372 E C 0.625 177.247 176.600 0.037 0.000 0.982 372 E CA 0.453 56.866 56.400 0.022 0.000 0.823 372 E CB -0.120 29.588 29.700 0.014 0.000 0.766 372 E HN 0.806 nan 8.360 nan 0.000 0.468 373 E N 0.832 121.078 120.200 0.076 0.000 2.413 373 E HA 0.054 4.405 4.350 0.001 0.000 0.263 373 E C -0.538 176.113 176.600 0.086 0.000 1.015 373 E CA -0.091 56.349 56.400 0.065 0.000 0.916 373 E CB 0.475 30.218 29.700 0.073 0.000 0.947 373 E HN -0.023 nan 8.360 nan 0.000 0.440 374 L N 4.811 126.012 121.223 -0.038 0.000 2.289 374 L HA 0.342 4.683 4.340 0.001 0.000 0.285 374 L C -0.841 175.904 176.870 -0.209 0.000 1.049 374 L CA -0.578 54.187 54.840 -0.126 0.000 0.804 374 L CB 0.625 42.461 42.059 -0.371 0.000 1.195 374 L HN 0.584 nan 8.230 nan 0.000 0.428 375 Y N 2.354 122.561 120.300 -0.155 0.000 2.462 375 Y HA 0.538 5.089 4.550 0.001 0.000 0.346 375 Y C 0.176 175.997 175.900 -0.132 0.000 0.976 375 Y CA -0.756 57.286 58.100 -0.097 0.000 1.044 375 Y CB 2.184 40.591 38.460 -0.088 0.000 1.230 375 Y HN 0.469 nan 8.280 nan 0.000 0.455 376 M N 1.932 121.570 119.600 0.062 0.000 2.494 376 M HA 0.579 5.060 4.480 0.001 0.000 0.300 376 M C -1.030 175.294 176.300 0.038 0.000 1.189 376 M CA -1.140 54.178 55.300 0.029 0.000 0.982 376 M CB 1.352 33.972 32.600 0.034 0.000 1.534 376 M HN 0.240 nan 8.290 nan 0.000 0.488 377 V N 1.633 121.567 119.914 0.033 0.000 2.398 377 V HA 0.240 4.361 4.120 0.001 0.000 0.286 377 V C -0.123 175.970 176.094 -0.002 0.000 1.026 377 V CA -1.025 61.277 62.300 0.004 0.000 0.868 377 V CB 1.315 33.171 31.823 0.054 0.000 0.982 377 V HN 0.685 nan 8.190 nan 0.000 0.443 378 K N 3.412 123.790 120.400 -0.037 0.000 2.491 378 K HA 0.284 4.605 4.320 0.001 0.000 0.279 378 K C 1.278 177.857 176.600 -0.034 0.000 1.026 378 K CA 1.019 57.285 56.287 -0.036 0.000 1.070 378 K CB 0.161 32.631 32.500 -0.050 0.000 0.887 378 K HN 1.135 nan 8.250 nan 0.000 0.481 379 G N 2.687 111.485 108.800 -0.004 0.000 2.217 379 G HA2 -0.315 3.645 3.960 0.001 0.000 0.246 379 G HA3 -0.315 3.645 3.960 0.001 0.000 0.246 379 G C 0.117 175.029 174.900 0.020 0.000 0.990 379 G CA 0.014 45.122 45.100 0.013 0.000 0.627 379 G HN 0.597 nan 8.290 nan 0.000 0.522 380 R N 0.879 121.396 120.500 0.027 0.000 2.239 380 R HA 0.457 4.798 4.340 0.001 0.000 0.332 380 R C 0.086 176.423 176.300 0.062 0.000 0.988 380 R CA -0.628 55.478 56.100 0.010 0.000 0.859 380 R CB 0.164 30.512 30.300 0.080 0.000 1.148 380 R HN 0.199 nan 8.270 nan 0.000 0.482 381 N N 2.332 121.063 118.700 0.052 0.000 2.371 381 N HA 0.043 4.784 4.740 0.001 0.000 0.243 381 N C -0.958 174.680 175.510 0.213 0.000 1.287 381 N CA 0.452 53.577 53.050 0.125 0.000 0.911 381 N CB 0.815 39.387 38.487 0.141 0.000 1.142 381 N HN 0.582 nan 8.380 nan 0.000 0.451 382 E N 0.288 120.591 120.200 0.172 0.000 2.408 382 E HA 0.254 4.604 4.350 0.001 0.000 0.275 382 E C -1.923 174.724 176.600 0.080 0.000 0.935 382 E CA -1.646 54.830 56.400 0.127 0.000 0.775 382 E CB 2.245 31.980 29.700 0.059 0.000 1.277 382 E HN 0.428 nan 8.360 nan 0.000 0.455 383 P HA -0.139 nan 4.420 nan 0.000 0.222 383 P C 1.410 178.734 177.300 0.040 0.000 1.147 383 P CA 1.043 64.162 63.100 0.031 0.000 0.790 383 P CB -0.261 31.430 31.700 -0.016 0.000 0.780 384 C N -2.079 117.243 119.300 0.037 0.000 2.443 384 C HA 0.116 4.577 4.460 0.001 0.000 0.290 384 C C 1.700 176.737 174.990 0.078 0.000 1.476 384 C CA -0.067 58.998 59.018 0.077 0.000 1.772 384 C CB -2.268 25.558 27.740 0.143 0.000 1.714 384 C HN 0.088 nan 8.230 nan 0.000 0.562 385 N N 0.508 119.252 118.700 0.073 0.000 2.314 385 N HA 0.135 4.875 4.740 0.001 0.000 0.200 385 N C 1.432 176.951 175.510 0.014 0.000 1.135 385 N CA 0.123 53.225 53.050 0.086 0.000 0.835 385 N CB -0.148 38.416 38.487 0.128 0.000 0.989 385 N HN 0.494 nan 8.380 nan 0.000 0.478 386 M N 0.811 120.362 119.600 -0.083 0.000 2.106 386 M HA -0.204 4.276 4.480 0.001 0.000 0.259 386 M C 1.946 177.964 176.300 -0.470 0.000 1.068 386 M CA 1.452 56.606 55.300 -0.243 0.000 1.100 386 M CB -0.801 31.614 32.600 -0.308 0.000 1.351 386 M HN 0.377 nan 8.290 nan 0.000 0.404 387 E N -0.282 119.584 120.200 -0.557 0.000 2.160 387 E HA -0.245 4.105 4.350 0.001 0.000 0.195 387 E C 1.733 178.233 176.600 -0.167 0.000 0.991 387 E CA 1.230 57.394 56.400 -0.393 0.000 0.810 387 E CB -0.521 29.205 29.700 0.044 0.000 0.742 387 E HN 0.638 nan 8.360 nan 0.000 0.466 388 Q N 0.848 120.629 119.800 -0.032 0.000 2.079 388 Q HA -0.095 4.245 4.340 0.001 0.000 0.200 388 Q C 2.514 178.467 176.000 -0.078 0.000 0.974 388 Q CA 1.718 57.499 55.803 -0.035 0.000 0.840 388 Q CB -0.021 28.825 28.738 0.180 0.000 0.898 388 Q HN 0.215 nan 8.270 nan 0.000 0.430 389 V N 1.220 121.114 119.914 -0.033 0.000 2.343 389 V HA -0.283 3.837 4.120 0.001 0.000 0.247 389 V C 2.330 178.397 176.094 -0.046 0.000 1.051 389 V CA 1.827 64.122 62.300 -0.008 0.000 1.036 389 V CB -1.133 30.712 31.823 0.036 0.000 0.654 389 V HN 0.390 nan 8.190 nan 0.000 0.451 390 A N 0.024 122.806 122.820 -0.064 0.000 1.908 390 A HA -0.193 4.127 4.320 0.001 0.000 0.218 390 A C 2.215 179.723 177.584 -0.127 0.000 1.181 390 A CA 2.060 54.087 52.037 -0.017 0.000 0.627 390 A CB -0.587 18.491 19.000 0.131 0.000 0.818 390 A HN 0.500 nan 8.150 nan 0.000 0.445 391 I N -0.537 119.866 120.570 -0.278 0.000 2.163 391 I HA -0.237 3.934 4.170 0.001 0.000 0.243 391 I C 2.395 178.285 176.117 -0.378 0.000 1.085 391 I CA 1.309 62.295 61.300 -0.523 0.000 1.347 391 I CB -0.312 37.126 38.000 -0.936 0.000 1.044 391 I HN 0.172 nan 8.210 nan 0.000 0.408 392 V N 0.270 120.031 119.914 -0.255 0.000 2.287 392 V HA -0.258 3.863 4.120 0.001 0.000 0.248 392 V C 2.407 178.346 176.094 -0.258 0.000 1.053 392 V CA 1.712 63.891 62.300 -0.202 0.000 1.027 392 V CB -0.493 31.312 31.823 -0.029 0.000 0.646 392 V HN 0.246 nan 8.190 nan 0.000 0.447 393 V N -0.138 119.688 119.914 -0.147 0.000 2.343 393 V HA -0.258 3.863 4.120 0.001 0.000 0.247 393 V C 2.699 178.713 176.094 -0.134 0.000 1.051 393 V CA 2.313 64.549 62.300 -0.108 0.000 1.036 393 V CB -0.720 31.085 31.823 -0.030 0.000 0.654 393 V HN 0.655 nan 8.190 nan 0.000 0.451 394 S N -0.461 115.158 115.700 -0.136 0.000 2.356 394 S HA -0.233 4.238 4.470 0.001 0.000 0.223 394 S C 2.017 176.528 174.600 -0.148 0.000 1.032 394 S CA 1.716 59.854 58.200 -0.103 0.000 1.005 394 S CB -0.262 62.892 63.200 -0.076 0.000 0.867 394 S HN 0.637 nan 8.310 nan 0.000 0.449 395 E N 0.611 120.650 120.200 -0.267 0.000 2.072 395 E HA -0.058 4.293 4.350 0.001 0.000 0.191 395 E C 2.347 178.692 176.600 -0.425 0.000 0.985 395 E CA 1.138 57.319 56.400 -0.364 0.000 0.801 395 E CB -0.734 28.585 29.700 -0.635 0.000 0.750 395 E HN 0.458 nan 8.360 nan 0.000 0.452 396 V N 1.525 121.134 119.914 -0.507 0.000 2.343 396 V HA -0.225 3.895 4.120 0.001 0.000 0.247 396 V C 2.023 178.035 176.094 -0.136 0.000 1.051 396 V CA 1.758 63.876 62.300 -0.303 0.000 1.036 396 V CB -0.293 31.402 31.823 -0.213 0.000 0.654 396 V HN 0.195 nan 8.190 nan 0.000 0.451 397 K N -0.753 119.578 120.400 -0.114 0.000 2.404 397 K HA 0.056 4.376 4.320 0.001 0.000 0.194 397 K C 0.528 177.102 176.600 -0.043 0.000 1.023 397 K CA 0.424 56.676 56.287 -0.058 0.000 1.094 397 K CB 0.089 32.564 32.500 -0.041 0.000 0.841 397 K HN 0.379 nan 8.250 nan 0.000 0.523 398 D N 1.162 121.529 120.400 -0.055 0.000 2.689 398 D HA -0.147 4.494 4.640 0.001 0.000 0.237 398 D C -1.397 174.894 176.300 -0.015 0.000 1.148 398 D CA 0.407 54.390 54.000 -0.028 0.000 0.656 398 D CB -0.989 39.803 40.800 -0.013 0.000 1.050 398 D HN -0.124 nan 8.370 nan 0.000 0.426 399 V N 1.352 121.256 119.914 -0.018 0.000 2.448 399 V HA 0.295 4.416 4.120 0.001 0.000 0.295 399 V C 0.551 176.649 176.094 0.007 0.000 1.025 399 V CA -0.842 61.457 62.300 -0.002 0.000 0.859 399 V CB 1.805 33.628 31.823 -0.000 0.000 0.988 399 V HN 0.328 nan 8.190 nan 0.000 0.431 400 D N 2.714 123.124 120.400 0.016 0.000 2.571 400 D HA -0.055 4.585 4.640 0.001 0.000 0.231 400 D C 0.982 177.303 176.300 0.036 0.000 1.133 400 D CA -0.001 54.016 54.000 0.028 0.000 0.862 400 D CB 0.870 41.684 40.800 0.023 0.000 1.179 400 D HN 0.405 nan 8.370 nan 0.000 0.474 401 L N 5.027 126.284 121.223 0.057 0.000 1.990 401 L HA -0.132 4.209 4.340 0.001 0.000 0.213 401 L C 2.117 179.017 176.870 0.050 0.000 1.072 401 L CA 2.547 57.423 54.840 0.061 0.000 0.755 401 L CB -1.050 41.074 42.059 0.109 0.000 0.889 401 L HN 0.668 nan 8.230 nan 0.000 0.432 402 A N -1.930 120.913 122.820 0.038 0.000 1.933 402 A HA -0.211 4.110 4.320 0.001 0.000 0.218 402 A C 2.253 179.848 177.584 0.019 0.000 1.175 402 A CA 2.295 54.339 52.037 0.012 0.000 0.628 402 A CB -1.189 17.810 19.000 -0.001 0.000 0.814 402 A HN 0.542 nan 8.150 nan 0.000 0.444 403 T N 0.079 114.649 114.554 0.027 0.000 2.708 403 T HA -0.145 4.206 4.350 0.001 0.000 0.266 403 T C 1.856 176.584 174.700 0.047 0.000 1.037 403 T CA 1.535 63.654 62.100 0.032 0.000 1.146 403 T CB -0.414 68.470 68.868 0.026 0.000 0.865 403 T HN 0.351 nan 8.240 nan 0.000 0.435 404 L N 1.061 122.314 121.223 0.049 0.000 2.012 404 L HA -0.011 4.329 4.340 0.001 0.000 0.210 404 L C 2.187 179.117 176.870 0.100 0.000 1.073 404 L CA 1.617 56.496 54.840 0.066 0.000 0.748 404 L CB -0.622 41.470 42.059 0.055 0.000 0.891 404 L HN 0.277 nan 8.230 nan 0.000 0.431 405 I N -0.365 120.262 120.570 0.095 0.000 2.226 405 I HA -0.300 3.871 4.170 0.001 0.000 0.245 405 I C 2.221 178.417 176.117 0.131 0.000 1.100 405 I CA 1.780 63.146 61.300 0.110 0.000 1.374 405 I CB -0.511 37.499 38.000 0.017 0.000 1.057 405 I HN 0.427 nan 8.210 nan 0.000 0.413 406 D N 0.395 120.850 120.400 0.091 0.000 2.097 406 D HA -0.184 4.456 4.640 0.001 0.000 0.195 406 D C 2.051 178.456 176.300 0.175 0.000 0.989 406 D CA 1.849 55.926 54.000 0.128 0.000 0.827 406 D CB 0.116 40.958 40.800 0.070 0.000 0.966 406 D HN 0.125 nan 8.370 nan 0.000 0.456 407 T N -0.999 113.630 114.554 0.124 0.000 2.708 407 T HA -0.138 4.212 4.350 0.001 0.000 0.266 407 T C 1.912 176.686 174.700 0.124 0.000 1.037 407 T CA 1.919 64.084 62.100 0.108 0.000 1.146 407 T CB -0.639 68.277 68.868 0.080 0.000 0.865 407 T HN 0.218 nan 8.240 nan 0.000 0.435 408 T N 1.041 115.687 114.554 0.154 0.000 2.821 408 T HA -0.093 4.257 4.350 0.001 0.000 0.267 408 T C 1.545 176.356 174.700 0.185 0.000 1.046 408 T CA 0.818 63.014 62.100 0.160 0.000 1.139 408 T CB -0.312 68.671 68.868 0.192 0.000 0.871 408 T HN 0.546 nan 8.240 nan 0.000 0.454 409 W N 2.503 123.851 121.300 0.080 0.000 2.354 409 W HA -0.125 4.535 4.660 0.001 0.000 0.315 409 W C 1.793 178.356 176.519 0.072 0.000 1.206 409 W CA 1.163 58.570 57.345 0.102 0.000 1.290 409 W CB -0.224 29.278 29.460 0.071 0.000 1.152 409 W HN 0.218 nan 8.180 nan 0.000 0.489 410 K N -0.327 120.104 120.400 0.052 0.000 2.097 410 K HA -0.131 4.190 4.320 0.001 0.000 0.206 410 K C 1.992 178.493 176.600 -0.166 0.000 1.049 410 K CA 2.121 58.356 56.287 -0.087 0.000 0.933 410 K CB -0.519 32.015 32.500 0.057 0.000 0.717 410 K HN 0.047 nan 8.250 nan 0.000 0.442 411 T N 0.665 115.156 114.554 -0.105 0.000 2.777 411 T HA -0.099 4.251 4.350 0.001 0.000 0.266 411 T C 1.916 176.417 174.700 -0.332 0.000 1.040 411 T CA 1.681 63.690 62.100 -0.151 0.000 1.141 411 T CB -0.270 68.579 68.868 -0.031 0.000 0.868 411 T HN 0.265 nan 8.240 nan 0.000 0.444 412 T N 1.236 115.588 114.554 -0.336 0.000 2.777 412 T HA -0.104 4.247 4.350 0.001 0.000 0.266 412 T C 2.325 176.657 174.700 -0.615 0.000 1.040 412 T CA 1.012 62.815 62.100 -0.496 0.000 1.141 412 T CB -0.745 67.830 68.868 -0.489 0.000 0.868 412 T HN 0.418 nan 8.240 nan 0.000 0.444 413 C N 1.511 120.476 119.300 -0.558 0.000 2.413 413 C HA -0.046 4.415 4.460 0.001 0.000 0.276 413 C C 2.753 177.540 174.990 -0.339 0.000 1.248 413 C CA 0.533 59.305 59.018 -0.411 0.000 1.742 413 C CB -0.776 26.652 27.740 -0.519 0.000 2.017 413 C HN 0.575 nan 8.230 nan 0.000 0.481 414 K N 0.414 120.608 120.400 -0.344 0.000 2.097 414 K HA -0.074 4.246 4.320 0.001 0.000 0.206 414 K C 1.740 178.094 176.600 -0.410 0.000 1.049 414 K CA 1.269 57.374 56.287 -0.303 0.000 0.933 414 K CB -0.220 32.138 32.500 -0.237 0.000 0.717 414 K HN 0.530 nan 8.250 nan 0.000 0.442 415 I N 0.060 120.272 120.570 -0.597 0.000 2.202 415 I HA -0.189 3.982 4.170 0.001 0.000 0.242 415 I C 0.865 176.446 176.117 -0.894 0.000 1.091 415 I CA 0.909 61.688 61.300 -0.868 0.000 1.368 415 I CB -0.048 37.161 38.000 -1.318 0.000 1.058 415 I HN -0.079 nan 8.210 nan 0.000 0.410 416 F N 0.000 119.680 119.950 -0.450 0.000 2.286 416 F HA 0.000 4.528 4.527 0.001 0.000 0.279 416 F CA 0.000 57.729 58.000 -0.451 0.000 1.383 416 F CB 0.000 38.755 39.000 -0.409 0.000 1.145 416 F HN 0.000 nan 8.300 nan 0.000 0.574