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 2iv3_1_D DATA FIRST_RESID 13 DATA SEQUENCE PLKVALVNIP LRVPGSDAWI SVPPQGYGGI QWVVANLMDG LLELGHEVFL DATA SEQUENCE LGAPGSPXGR PGLTVVPAGE PEEIERWLRT ADVDVVHDHS GGVIGPAGLP DATA SEQUENCE PGTAFISSHH FTTRPVNPVG CTYSSRAQRA HCGGGDDAPV IPIPVDPARY DATA SEQUENCE RSAADQVAKE DFLLFMGRVS PHKGALEAAA FAHACGRRLV LAGPAWEPEY DATA SEQUENCE FDEITRRYGS TVEPIGEVGG ERRLDLLASA HAVLAMSQAV TGPWXGIWCE DATA SEQUENCE PGATVVSEAA VSGTPVVGTG NGCLAEIVPS VGEVVGYGTD FAPDEARRTL DATA SEQUENCE AGLPASDEVR RAAVRLWGHV TIAERYVEQY RRLLAGATWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.446 177.300 0.244 0.000 1.155 13 P CA 0.000 63.169 63.100 0.115 0.000 0.800 13 P CB 0.000 31.718 31.700 0.029 0.000 0.726 14 L N 1.106 122.620 121.223 0.484 0.000 2.379 14 L HA 0.539 4.887 4.340 0.013 0.000 0.269 14 L C 0.539 177.568 176.870 0.265 0.000 1.084 14 L CA -0.735 54.284 54.840 0.298 0.000 0.802 14 L CB 0.886 43.065 42.059 0.200 0.000 1.175 14 L HN 0.195 nan 8.230 nan 0.000 0.448 15 K N 1.522 122.047 120.400 0.208 0.000 2.211 15 K HA 0.557 4.885 4.320 0.013 0.000 0.275 15 K C -1.270 175.456 176.600 0.211 0.000 1.024 15 K CA -0.471 55.985 56.287 0.282 0.000 0.887 15 K CB 1.792 34.508 32.500 0.361 0.000 1.084 15 K HN 0.232 nan 8.250 nan 0.000 0.463 16 V N 2.365 122.427 119.914 0.246 0.000 2.443 16 V HA 0.414 4.542 4.120 0.013 0.000 0.293 16 V C -0.515 175.719 176.094 0.233 0.000 1.021 16 V CA -1.077 61.296 62.300 0.122 0.000 0.848 16 V CB 1.553 33.408 31.823 0.054 0.000 0.998 16 V HN 0.870 nan 8.190 nan 0.000 0.424 17 A N 6.349 129.281 122.820 0.187 0.000 2.269 17 A HA 0.777 5.105 4.320 0.013 0.000 0.302 17 A C -0.548 177.085 177.584 0.082 0.000 1.266 17 A CA -0.305 51.846 52.037 0.190 0.000 0.894 17 A CB 0.228 19.366 19.000 0.231 0.000 1.147 17 A HN 0.831 nan 8.150 nan 0.000 0.537 18 L N 4.028 125.294 121.223 0.071 0.000 2.276 18 L HA 0.314 4.662 4.340 0.013 0.000 0.286 18 L C -0.700 176.189 176.870 0.032 0.000 1.024 18 L CA -0.683 54.188 54.840 0.052 0.000 0.826 18 L CB 1.609 43.717 42.059 0.081 0.000 1.211 18 L HN 0.446 nan 8.230 nan 0.000 0.422 19 V N 3.208 123.130 119.914 0.013 0.000 2.353 19 V HA 0.133 4.261 4.120 0.013 0.000 0.264 19 V C 0.417 176.566 176.094 0.091 0.000 1.049 19 V CA -0.586 61.725 62.300 0.018 0.000 0.896 19 V CB 0.949 32.784 31.823 0.020 0.000 1.025 19 V HN 0.677 nan 8.190 nan 0.000 0.475 20 N N 3.644 122.364 118.700 0.032 0.000 2.482 20 N HA 0.155 4.903 4.740 0.013 0.000 0.260 20 N C -0.123 175.406 175.510 0.032 0.000 1.236 20 N CA -0.282 52.776 53.050 0.013 0.000 0.938 20 N CB 0.867 39.308 38.487 -0.077 0.000 1.128 20 N HN 0.686 nan 8.380 nan 0.000 0.448 21 I N 3.294 123.905 120.570 0.069 0.000 2.578 21 I HA 0.131 4.309 4.170 0.013 0.000 0.286 21 I C -2.029 174.132 176.117 0.073 0.000 1.126 21 I CA -1.589 59.774 61.300 0.104 0.000 1.380 21 I CB 0.451 38.559 38.000 0.181 0.000 1.408 21 I HN 0.518 nan 8.210 nan 0.000 0.532 22 P HA 0.190 nan 4.420 nan 0.000 0.270 22 P C -1.231 176.279 177.300 0.350 0.000 1.242 22 P CA -0.121 63.018 63.100 0.066 0.000 0.768 22 P CB 0.571 32.236 31.700 -0.059 0.000 0.820 23 L N 4.119 125.643 121.223 0.501 0.000 2.464 23 L HA 0.402 4.749 4.340 0.013 0.000 0.266 23 L C 0.143 177.211 176.870 0.331 0.000 0.965 23 L CA -0.742 54.326 54.840 0.381 0.000 0.833 23 L CB 1.963 44.160 42.059 0.231 0.000 1.296 23 L HN 0.229 nan 8.230 nan 0.000 0.405 24 R N 1.618 122.138 120.500 0.032 0.000 2.490 24 R HA 0.415 4.763 4.340 0.013 0.000 0.280 24 R C -0.651 175.633 176.300 -0.027 0.000 1.077 24 R CA -0.776 55.191 56.100 -0.221 0.000 1.065 24 R CB 0.908 30.985 30.300 -0.371 0.000 1.003 24 R HN 0.318 nan 8.270 nan 0.000 0.470 25 V N 5.519 125.410 119.914 -0.038 0.000 2.493 25 V HA 0.002 4.129 4.120 0.013 0.000 0.292 25 V C -1.745 174.373 176.094 0.041 0.000 1.016 25 V CA -0.978 61.342 62.300 0.033 0.000 1.097 25 V CB 0.235 32.067 31.823 0.015 0.000 0.947 25 V HN 0.582 nan 8.190 nan 0.000 0.479 26 P HA -0.009 nan 4.420 nan 0.000 0.255 26 P C 0.918 178.244 177.300 0.044 0.000 1.151 26 P CA 1.665 64.847 63.100 0.137 0.000 0.767 26 P CB -0.066 31.815 31.700 0.302 0.000 0.736 27 G N 1.498 110.291 108.800 -0.011 0.000 2.136 27 G HA2 -0.185 3.783 3.960 0.013 0.000 0.242 27 G HA3 -0.185 3.783 3.960 0.013 0.000 0.242 27 G C 0.179 175.051 174.900 -0.045 0.000 0.989 27 G CA 0.184 45.261 45.100 -0.038 0.000 0.682 27 G HN 0.827 nan 8.290 nan 0.000 0.522 28 S N -1.464 114.198 115.700 -0.063 0.000 2.588 28 S HA 0.604 5.081 4.470 0.013 0.000 0.275 28 S C 0.325 174.831 174.600 -0.156 0.000 1.130 28 S CA 0.005 58.154 58.200 -0.085 0.000 0.855 28 S CB 1.464 64.626 63.200 -0.063 0.000 1.116 28 S HN 0.037 nan 8.310 nan 0.000 0.472 29 D N 1.473 121.770 120.400 -0.173 0.000 2.333 29 D HA 0.199 4.847 4.640 0.013 0.000 0.208 29 D C 0.917 176.971 176.300 -0.410 0.000 0.984 29 D CA 0.405 54.243 54.000 -0.269 0.000 0.873 29 D CB 0.107 40.804 40.800 -0.171 0.000 0.935 29 D HN 0.629 nan 8.370 nan 0.000 0.521 30 A N 0.537 123.200 122.820 -0.263 0.000 2.466 30 A HA 0.187 4.515 4.320 0.013 0.000 0.238 30 A C -0.471 176.919 177.584 -0.323 0.000 1.074 30 A CA 0.096 52.004 52.037 -0.214 0.000 0.774 30 A CB 0.147 19.111 19.000 -0.060 0.000 1.015 30 A HN 0.091 nan 8.150 nan 0.000 0.498 31 W N 0.626 121.926 121.300 -0.001 0.000 2.449 31 W HA 0.547 5.214 4.660 0.012 0.000 0.331 31 W C 0.049 176.558 176.519 -0.016 0.000 1.119 31 W CA -0.574 56.768 57.345 -0.005 0.000 1.240 31 W CB 0.774 30.224 29.460 -0.017 0.000 1.251 31 W HN 0.434 nan 8.180 nan 0.000 0.576 32 I N 3.162 123.878 120.570 0.244 0.000 2.648 32 I HA -0.002 4.176 4.170 0.013 0.000 0.284 32 I C 1.020 177.177 176.117 0.066 0.000 1.153 32 I CA 0.208 61.577 61.300 0.115 0.000 1.426 32 I CB 0.336 38.388 38.000 0.087 0.000 1.381 32 I HN 0.473 nan 8.210 nan 0.000 0.571 33 S N 5.635 121.323 115.700 -0.019 0.000 2.666 33 S HA 0.680 5.158 4.470 0.013 0.000 0.279 33 S C -0.393 174.097 174.600 -0.183 0.000 1.149 33 S CA -0.767 57.385 58.200 -0.080 0.000 1.020 33 S CB 1.859 65.009 63.200 -0.083 0.000 1.127 33 S HN 0.339 nan 8.310 nan 0.000 0.537 34 V N 2.781 122.566 119.914 -0.216 0.000 2.488 34 V HA 0.442 4.570 4.120 0.013 0.000 0.293 34 V C -2.410 173.500 176.094 -0.307 0.000 1.027 34 V CA -1.610 60.509 62.300 -0.301 0.000 0.862 34 V CB 1.637 33.320 31.823 -0.232 0.000 1.008 34 V HN 0.846 nan 8.190 nan 0.000 0.428 35 P HA 0.289 nan 4.420 nan 0.000 0.272 35 P C -2.757 174.126 177.300 -0.695 0.000 1.230 35 P CA -1.581 60.998 63.100 -0.868 0.000 0.788 35 P CB 0.301 31.194 31.700 -1.345 0.000 0.949 36 P HA 0.186 nan 4.420 nan 0.000 0.275 36 P C 0.440 177.597 177.300 -0.238 0.000 1.228 36 P CA -0.021 62.845 63.100 -0.391 0.000 0.786 36 P CB 0.938 32.447 31.700 -0.318 0.000 0.927 37 Q N 0.749 120.492 119.800 -0.094 0.000 2.378 37 Q HA 0.118 4.466 4.340 0.013 0.000 0.205 37 Q C 1.196 177.237 176.000 0.069 0.000 0.954 37 Q CA 1.074 56.871 55.803 -0.008 0.000 0.901 37 Q CB 0.114 28.850 28.738 -0.003 0.000 0.981 37 Q HN 0.708 nan 8.270 nan 0.000 0.483 38 G N -1.430 107.419 108.800 0.081 0.000 3.195 38 G HA2 0.119 4.087 3.960 0.013 0.000 0.217 38 G HA3 0.119 4.087 3.960 0.013 0.000 0.217 38 G C -1.525 173.486 174.900 0.185 0.000 1.166 38 G CA -0.790 44.396 45.100 0.144 0.000 0.812 38 G HN 0.104 nan 8.290 nan 0.000 0.617 39 Y N 1.013 121.351 120.300 0.062 0.000 3.119 39 Y HA 0.252 4.809 4.550 0.012 0.000 0.348 39 Y C 0.572 176.505 175.900 0.054 0.000 1.267 39 Y CA 1.478 59.603 58.100 0.043 0.000 1.578 39 Y CB -0.063 38.372 38.460 -0.041 0.000 1.198 39 Y HN 1.258 nan 8.280 nan 0.000 0.615 40 G N 3.657 112.016 108.800 -0.735 0.000 2.151 40 G HA2 0.316 4.284 3.960 0.013 0.000 0.183 40 G HA3 0.316 4.284 3.960 0.013 0.000 0.183 40 G C 0.213 174.943 174.900 -0.283 0.000 1.472 40 G CA -0.279 44.456 45.100 -0.609 0.000 1.060 40 G HN 1.195 nan 8.290 nan 0.000 0.641 41 G N 0.571 109.175 108.800 -0.326 0.000 2.595 41 G HA2 0.202 4.170 3.960 0.013 0.000 0.213 41 G HA3 0.202 4.170 3.960 0.013 0.000 0.213 41 G C 1.665 176.442 174.900 -0.205 0.000 1.141 41 G CA 0.825 45.831 45.100 -0.156 0.000 0.806 41 G HN 0.639 nan 8.290 nan 0.000 0.530 42 I N 0.408 120.783 120.570 -0.326 0.000 2.439 42 I HA -0.116 4.062 4.170 0.013 0.000 0.251 42 I C 2.724 178.622 176.117 -0.364 0.000 1.139 42 I CA 0.850 61.845 61.300 -0.508 0.000 1.438 42 I CB 0.068 37.779 38.000 -0.481 0.000 1.085 42 I HN 0.111 nan 8.210 nan 0.000 0.427 43 Q N -0.594 119.047 119.800 -0.264 0.000 2.245 43 Q HA -0.137 4.211 4.340 0.013 0.000 0.201 43 Q C 1.770 177.589 176.000 -0.302 0.000 0.955 43 Q CA 1.444 57.075 55.803 -0.288 0.000 0.870 43 Q CB -0.205 28.352 28.738 -0.301 0.000 0.945 43 Q HN 0.527 nan 8.270 nan 0.000 0.461 44 W N -0.704 120.486 121.300 -0.183 0.000 2.453 44 W HA -0.056 4.612 4.660 0.013 0.000 0.289 44 W C 1.869 178.308 176.519 -0.134 0.000 1.215 44 W CA 0.246 57.519 57.345 -0.121 0.000 1.297 44 W CB -0.047 29.372 29.460 -0.067 0.000 1.113 44 W HN -0.100 nan 8.180 nan 0.000 0.551 45 V N 0.192 120.109 119.914 0.006 0.000 2.231 45 V HA -0.369 3.758 4.120 0.013 0.000 0.248 45 V C 1.997 178.013 176.094 -0.130 0.000 1.054 45 V CA 1.949 64.209 62.300 -0.067 0.000 1.015 45 V CB -1.458 30.259 31.823 -0.177 0.000 0.638 45 V HN 0.029 nan 8.190 nan 0.000 0.444 46 V N 0.279 119.998 119.914 -0.325 0.000 2.231 46 V HA -0.360 3.768 4.120 0.013 0.000 0.250 46 V C 2.733 178.738 176.094 -0.148 0.000 1.058 46 V CA 2.468 64.547 62.300 -0.368 0.000 1.022 46 V CB -1.396 30.190 31.823 -0.395 0.000 0.640 46 V HN 0.600 nan 8.190 nan 0.000 0.445 47 A N 0.169 122.921 122.820 -0.113 0.000 1.873 47 A HA -0.339 3.989 4.320 0.013 0.000 0.218 47 A C 2.032 179.655 177.584 0.065 0.000 1.193 47 A CA 2.655 54.660 52.037 -0.053 0.000 0.629 47 A CB -1.044 17.870 19.000 -0.143 0.000 0.826 47 A HN 0.714 nan 8.150 nan 0.000 0.447 48 N N -0.642 118.148 118.700 0.151 0.000 2.104 48 N HA -0.149 4.599 4.740 0.013 0.000 0.190 48 N C 1.619 177.245 175.510 0.193 0.000 1.024 48 N CA 1.358 54.518 53.050 0.184 0.000 0.853 48 N CB -0.228 38.390 38.487 0.217 0.000 1.008 48 N HN 0.433 nan 8.380 nan 0.000 0.424 49 L N 0.950 122.261 121.223 0.147 0.000 2.093 49 L HA 0.014 4.362 4.340 0.013 0.000 0.208 49 L C 2.014 178.983 176.870 0.164 0.000 1.085 49 L CA 1.362 56.309 54.840 0.177 0.000 0.755 49 L CB -0.622 41.508 42.059 0.117 0.000 0.904 49 L HN 0.263 nan 8.230 nan 0.000 0.435 50 M N -0.976 118.686 119.600 0.104 0.000 2.132 50 M HA -0.189 4.299 4.480 0.013 0.000 0.263 50 M C 1.621 177.994 176.300 0.121 0.000 1.065 50 M CA 2.081 57.434 55.300 0.089 0.000 1.122 50 M CB -0.366 32.248 32.600 0.023 0.000 1.365 50 M HN 0.205 nan 8.290 nan 0.000 0.411 51 D N 0.588 121.076 120.400 0.148 0.000 2.104 51 D HA -0.121 4.527 4.640 0.013 0.000 0.194 51 D C 2.013 178.491 176.300 0.298 0.000 0.994 51 D CA 1.854 55.978 54.000 0.206 0.000 0.830 51 D CB -0.868 40.055 40.800 0.204 0.000 0.959 51 D HN 0.616 nan 8.370 nan 0.000 0.452 52 G N 0.804 109.808 108.800 0.339 0.000 2.433 52 G HA2 -0.206 3.761 3.960 0.013 0.000 0.216 52 G HA3 -0.206 3.761 3.960 0.013 0.000 0.216 52 G C 1.813 176.794 174.900 0.135 0.000 1.186 52 G CA 0.379 45.567 45.100 0.147 0.000 0.779 52 G HN 0.241 nan 8.290 nan 0.000 0.543 53 L N -0.134 121.198 121.223 0.181 0.000 2.012 53 L HA -0.082 4.266 4.340 0.013 0.000 0.210 53 L C 2.997 180.003 176.870 0.227 0.000 1.073 53 L CA 0.799 55.774 54.840 0.224 0.000 0.748 53 L CB -0.423 41.761 42.059 0.208 0.000 0.891 53 L HN 0.214 nan 8.230 nan 0.000 0.431 54 L N -0.506 120.808 121.223 0.150 0.000 2.017 54 L HA -0.248 4.099 4.340 0.013 0.000 0.208 54 L C 2.555 179.469 176.870 0.073 0.000 1.073 54 L CA 1.368 56.267 54.840 0.097 0.000 0.745 54 L CB -0.468 41.630 42.059 0.064 0.000 0.894 54 L HN 0.286 nan 8.230 nan 0.000 0.432 55 E N 0.387 120.637 120.200 0.084 0.000 2.171 55 E HA -0.239 4.119 4.350 0.013 0.000 0.197 55 E C 2.155 178.766 176.600 0.019 0.000 0.997 55 E CA 1.088 57.519 56.400 0.052 0.000 0.810 55 E CB -0.045 29.686 29.700 0.052 0.000 0.738 55 E HN 0.438 nan 8.360 nan 0.000 0.467 56 L N -1.237 120.013 121.223 0.045 0.000 2.554 56 L HA 0.122 4.470 4.340 0.013 0.000 0.226 56 L C 1.347 178.122 176.870 -0.157 0.000 1.137 56 L CA 0.512 55.362 54.840 0.017 0.000 0.863 56 L CB 0.245 42.408 42.059 0.173 0.000 0.985 56 L HN 0.447 nan 8.230 nan 0.000 0.451 57 G N -1.085 107.630 108.800 -0.142 0.000 2.138 57 G HA2 -0.175 3.793 3.960 0.013 0.000 0.193 57 G HA3 -0.175 3.793 3.960 0.013 0.000 0.193 57 G C 0.065 174.804 174.900 -0.269 0.000 0.998 57 G CA -0.620 44.360 45.100 -0.199 0.000 0.668 57 G HN 0.351 nan 8.290 nan 0.000 0.516 58 H N 0.159 119.259 119.070 0.049 0.000 2.496 58 H HA 0.539 5.103 4.556 0.013 0.000 0.342 58 H C -0.049 175.298 175.328 0.032 0.000 1.170 58 H CA -0.254 55.833 56.048 0.065 0.000 1.274 58 H CB 1.667 31.496 29.762 0.111 0.000 1.538 58 H HN 0.397 nan 8.280 nan 0.000 0.542 59 E N 1.299 121.595 120.200 0.159 0.000 2.197 59 E HA 0.358 4.716 4.350 0.013 0.000 0.281 59 E C -1.197 175.385 176.600 -0.030 0.000 0.995 59 E CA -0.638 55.760 56.400 -0.003 0.000 0.808 59 E CB 1.107 30.778 29.700 -0.048 0.000 1.093 59 E HN 0.172 nan 8.360 nan 0.000 0.394 60 V N 5.654 125.456 119.914 -0.187 0.000 2.448 60 V HA 0.375 4.503 4.120 0.013 0.000 0.295 60 V C -1.053 174.836 176.094 -0.341 0.000 1.025 60 V CA -0.545 61.684 62.300 -0.120 0.000 0.859 60 V CB 1.050 32.859 31.823 -0.023 0.000 0.988 60 V HN 0.571 nan 8.190 nan 0.000 0.431 61 F N 5.599 125.561 119.950 0.020 0.000 2.403 61 F HA 0.548 5.083 4.527 0.013 0.000 0.355 61 F C -0.208 175.514 175.800 -0.131 0.000 1.119 61 F CA -0.627 57.343 58.000 -0.050 0.000 1.007 61 F CB 1.681 40.695 39.000 0.024 0.000 1.194 61 F HN 0.317 nan 8.300 nan 0.000 0.443 62 L N 5.644 126.840 121.223 -0.045 0.000 2.257 62 L HA 0.636 4.984 4.340 0.013 0.000 0.290 62 L C -1.269 175.484 176.870 -0.196 0.000 1.044 62 L CA -0.141 54.639 54.840 -0.100 0.000 0.810 62 L CB 0.299 42.294 42.059 -0.105 0.000 1.193 62 L HN 0.504 nan 8.230 nan 0.000 0.425 63 L N 4.476 125.576 121.223 -0.204 0.000 2.332 63 L HA 0.750 5.098 4.340 0.013 0.000 0.269 63 L C 1.170 177.898 176.870 -0.236 0.000 1.016 63 L CA 0.009 54.683 54.840 -0.277 0.000 0.809 63 L CB 1.534 43.422 42.059 -0.284 0.000 1.280 63 L HN 0.767 nan 8.230 nan 0.000 0.447 64 G N 1.025 109.635 108.800 -0.317 0.000 2.221 64 G HA2 0.011 3.979 3.960 0.013 0.000 0.265 64 G HA3 0.011 3.979 3.960 0.013 0.000 0.265 64 G C 0.196 174.901 174.900 -0.326 0.000 1.041 64 G CA 0.419 45.302 45.100 -0.361 0.000 0.807 64 G HN 1.159 nan 8.290 nan 0.000 0.502 65 A N -0.917 121.707 122.820 -0.326 0.000 3.076 65 A HA 0.709 5.036 4.320 0.013 0.000 0.192 65 A C -1.005 176.477 177.584 -0.170 0.000 1.076 65 A CA 0.733 52.649 52.037 -0.201 0.000 1.235 65 A CB 0.568 19.475 19.000 -0.155 0.000 1.249 65 A HN 0.201 nan 8.150 nan 0.000 0.622 66 P HA 0.036 nan 4.420 nan 0.000 0.242 66 P C 1.201 178.473 177.300 -0.047 0.000 1.197 66 P CA 1.484 64.495 63.100 -0.149 0.000 0.765 66 P CB -0.035 31.550 31.700 -0.192 0.000 0.936 67 G N -0.628 108.174 108.800 0.004 0.000 3.233 67 G HA2 0.053 4.021 3.960 0.013 0.000 0.227 67 G HA3 0.053 4.021 3.960 0.013 0.000 0.227 67 G C 0.376 175.262 174.900 -0.022 0.000 1.175 67 G CA -0.012 45.098 45.100 0.016 0.000 0.781 67 G HN 0.172 nan 8.290 nan 0.000 0.542 68 S N 1.367 117.035 115.700 -0.054 0.000 2.584 68 S HA 0.356 4.834 4.470 0.013 0.000 0.270 68 S C -1.630 172.928 174.600 -0.070 0.000 1.346 68 S CA -0.784 57.368 58.200 -0.080 0.000 1.018 68 S CB 1.032 64.167 63.200 -0.109 0.000 0.899 68 S HN 0.137 nan 8.310 nan 0.000 0.542 72 R N 1.777 122.258 120.500 -0.032 0.000 2.640 72 R HA 0.264 4.612 4.340 0.013 0.000 0.270 72 R C -2.269 174.011 176.300 -0.032 0.000 1.024 72 R CA -0.835 55.249 56.100 -0.026 0.000 1.085 72 R CB 0.215 30.502 30.300 -0.021 0.000 0.963 72 R HN 0.079 nan 8.270 nan 0.000 0.426 73 P HA 0.013 nan 4.420 nan 0.000 0.265 73 P C 0.152 177.426 177.300 -0.043 0.000 1.193 73 P CA 0.882 63.965 63.100 -0.029 0.000 0.765 73 P CB 0.638 32.328 31.700 -0.016 0.000 0.823 74 G N 1.578 110.338 108.800 -0.065 0.000 2.179 74 G HA2 -0.239 3.729 3.960 0.013 0.000 0.260 74 G HA3 -0.239 3.729 3.960 0.013 0.000 0.260 74 G C -0.284 174.513 174.900 -0.172 0.000 0.977 74 G CA -0.041 44.999 45.100 -0.099 0.000 0.641 74 G HN 0.598 nan 8.290 nan 0.000 0.533 75 L N 1.918 123.051 121.223 -0.150 0.000 2.282 75 L HA 0.824 5.172 4.340 0.013 0.000 0.288 75 L C -0.092 176.655 176.870 -0.204 0.000 1.033 75 L CA -0.328 54.403 54.840 -0.183 0.000 0.807 75 L CB 1.828 43.823 42.059 -0.107 0.000 1.209 75 L HN 0.043 nan 8.230 nan 0.000 0.423 76 T N 4.839 119.211 114.554 -0.304 0.000 2.770 76 T HA 0.477 4.835 4.350 0.013 0.000 0.283 76 T C -0.543 174.104 174.700 -0.088 0.000 0.988 76 T CA -0.365 61.642 62.100 -0.154 0.000 0.957 76 T CB 1.276 70.103 68.868 -0.069 0.000 0.930 76 T HN 0.365 nan 8.240 nan 0.000 0.443 77 V N 4.848 124.719 119.914 -0.072 0.000 2.368 77 V HA 0.241 4.368 4.120 0.013 0.000 0.266 77 V C 0.359 176.383 176.094 -0.117 0.000 1.045 77 V CA -0.675 61.565 62.300 -0.101 0.000 0.899 77 V CB 0.964 32.731 31.823 -0.094 0.000 1.006 77 V HN 0.690 nan 8.190 nan 0.000 0.470 78 V N 8.297 128.079 119.914 -0.220 0.000 2.530 78 V HA 0.251 4.379 4.120 0.013 0.000 0.282 78 V C -1.556 174.376 176.094 -0.271 0.000 1.048 78 V CA -1.389 60.714 62.300 -0.329 0.000 0.997 78 V CB 1.504 32.851 31.823 -0.793 0.000 0.987 78 V HN 0.772 nan 8.190 nan 0.000 0.477 79 P HA 0.351 nan 4.420 nan 0.000 0.220 79 P C -0.588 176.619 177.300 -0.154 0.000 1.806 79 P CA 0.114 63.139 63.100 -0.126 0.000 0.976 79 P CB 0.424 32.098 31.700 -0.043 0.000 1.952 80 A N 0.509 123.173 122.820 -0.260 0.000 2.353 80 A HA 0.668 4.996 4.320 0.013 0.000 0.299 80 A C 0.870 178.200 177.584 -0.422 0.000 1.089 80 A CA -0.392 51.488 52.037 -0.262 0.000 0.736 80 A CB 1.451 20.296 19.000 -0.259 0.000 1.195 80 A HN 0.292 nan 8.150 nan 0.000 0.447 81 G N 0.676 109.157 108.800 -0.532 0.000 2.834 81 G HA2 0.223 4.191 3.960 0.013 0.000 0.198 81 G HA3 0.223 4.191 3.960 0.013 0.000 0.198 81 G C 0.106 174.472 174.900 -0.891 0.000 1.070 81 G CA -0.080 44.307 45.100 -1.188 0.000 0.771 81 G HN 0.628 nan 8.290 nan 0.000 0.601 82 E N 1.344 121.366 120.200 -0.297 0.000 2.383 82 E HA 0.122 4.480 4.350 0.013 0.000 0.264 82 E C -1.722 174.851 176.600 -0.045 0.000 1.050 82 E CA -1.575 54.828 56.400 0.005 0.000 0.896 82 E CB 1.351 31.124 29.700 0.122 0.000 0.982 82 E HN -0.031 nan 8.360 nan 0.000 0.424 83 P HA -0.205 nan 4.420 nan 0.000 0.216 83 P C 0.754 178.062 177.300 0.013 0.000 1.153 83 P CA 1.545 64.649 63.100 0.007 0.000 0.858 83 P CB 0.316 32.035 31.700 0.031 0.000 0.789 84 E N -0.212 120.005 120.200 0.028 0.000 2.047 84 E HA -0.178 4.179 4.350 0.013 0.000 0.191 84 E C 1.953 178.573 176.600 0.034 0.000 0.987 84 E CA 1.122 57.540 56.400 0.030 0.000 0.799 84 E CB -0.850 28.872 29.700 0.037 0.000 0.752 84 E HN 0.398 nan 8.360 nan 0.000 0.449 85 E N 0.506 120.722 120.200 0.028 0.000 2.097 85 E HA -0.204 4.153 4.350 0.013 0.000 0.196 85 E C 2.127 178.753 176.600 0.043 0.000 1.000 85 E CA 1.186 57.603 56.400 0.028 0.000 0.804 85 E CB -0.252 29.442 29.700 -0.010 0.000 0.740 85 E HN 0.293 nan 8.360 nan 0.000 0.454 86 I N 0.996 121.566 120.570 -0.001 0.000 2.163 86 I HA -0.254 3.924 4.170 0.013 0.000 0.240 86 I C 2.743 178.924 176.117 0.108 0.000 1.081 86 I CA 1.222 62.533 61.300 0.018 0.000 1.353 86 I CB -0.279 37.692 38.000 -0.048 0.000 1.054 86 I HN 0.115 nan 8.210 nan 0.000 0.407 87 E N 1.461 121.702 120.200 0.067 0.000 2.110 87 E HA -0.292 4.066 4.350 0.013 0.000 0.193 87 E C 2.367 179.004 176.600 0.061 0.000 0.988 87 E CA 1.197 57.631 56.400 0.057 0.000 0.804 87 E CB -0.018 29.696 29.700 0.023 0.000 0.745 87 E HN 0.312 nan 8.360 nan 0.000 0.458 88 R N -0.459 120.083 120.500 0.071 0.000 2.073 88 R HA -0.176 4.172 4.340 0.013 0.000 0.234 88 R C 2.099 178.446 176.300 0.079 0.000 1.134 88 R CA 1.853 57.988 56.100 0.059 0.000 0.952 88 R CB -0.536 29.802 30.300 0.063 0.000 0.850 88 R HN 0.347 nan 8.270 nan 0.000 0.433 89 W N 1.083 122.354 121.300 -0.048 0.000 2.355 89 W HA -0.158 4.510 4.660 0.013 0.000 0.309 89 W C 1.689 178.165 176.519 -0.073 0.000 1.206 89 W CA 1.471 58.780 57.345 -0.060 0.000 1.284 89 W CB -0.276 29.147 29.460 -0.061 0.000 1.145 89 W HN 0.060 nan 8.180 nan 0.000 0.502 90 L N 0.288 121.690 121.223 0.298 0.000 2.043 90 L HA -0.283 4.065 4.340 0.013 0.000 0.212 90 L C 2.688 179.508 176.870 -0.084 0.000 1.075 90 L CA 1.871 56.784 54.840 0.121 0.000 0.752 90 L CB -1.019 41.135 42.059 0.158 0.000 0.891 90 L HN 0.005 nan 8.230 nan 0.000 0.432 91 R N -0.165 120.291 120.500 -0.074 0.000 2.159 91 R HA -0.158 4.190 4.340 0.013 0.000 0.237 91 R C 1.903 178.109 176.300 -0.156 0.000 1.131 91 R CA 1.848 57.889 56.100 -0.097 0.000 0.982 91 R CB -0.037 30.222 30.300 -0.068 0.000 0.868 91 R HN 0.539 nan 8.270 nan 0.000 0.453 92 T N -3.862 110.545 114.554 -0.244 0.000 3.040 92 T HA 0.411 4.768 4.350 0.013 0.000 0.266 92 T C 0.400 174.824 174.700 -0.460 0.000 1.005 92 T CA 0.015 61.937 62.100 -0.298 0.000 0.906 92 T CB 0.563 69.267 68.868 -0.274 0.000 1.082 92 T HN 0.199 nan 8.240 nan 0.000 0.531 93 A N 1.658 124.086 122.820 -0.654 0.000 2.483 93 A HA 0.406 4.733 4.320 0.013 0.000 0.238 93 A C 0.333 177.634 177.584 -0.473 0.000 1.070 93 A CA -0.186 51.325 52.037 -0.877 0.000 0.770 93 A CB -0.077 18.197 19.000 -1.210 0.000 1.008 93 A HN 0.329 nan 8.150 nan 0.000 0.497 94 D N 1.301 121.442 120.400 -0.431 0.000 2.973 94 D HA 0.355 5.003 4.640 0.013 0.000 0.263 94 D C -0.080 176.109 176.300 -0.185 0.000 1.266 94 D CA -0.037 53.816 54.000 -0.244 0.000 0.975 94 D CB -0.258 40.428 40.800 -0.191 0.000 1.032 94 D HN 0.437 nan 8.370 nan 0.000 0.510 95 V N -1.338 118.483 119.914 -0.154 0.000 3.096 95 V HA 0.559 4.686 4.120 0.013 0.000 0.319 95 V C 0.721 176.801 176.094 -0.022 0.000 1.103 95 V CA -0.580 61.692 62.300 -0.047 0.000 1.016 95 V CB 2.084 33.910 31.823 0.005 0.000 1.090 95 V HN -0.084 nan 8.190 nan 0.000 0.449 96 D N 0.453 120.857 120.400 0.007 0.000 2.216 96 D HA 0.157 4.805 4.640 0.013 0.000 0.208 96 D C 0.365 176.631 176.300 -0.055 0.000 0.960 96 D CA 1.245 55.239 54.000 -0.009 0.000 0.861 96 D CB 0.749 41.562 40.800 0.021 0.000 0.985 96 D HN 0.448 nan 8.370 nan 0.000 0.493 97 V N 1.517 121.371 119.914 -0.100 0.000 2.623 97 V HA 0.297 4.425 4.120 0.013 0.000 0.304 97 V C -0.174 175.832 176.094 -0.146 0.000 1.054 97 V CA -0.926 61.241 62.300 -0.221 0.000 0.882 97 V CB 2.674 34.151 31.823 -0.577 0.000 1.002 97 V HN -0.272 nan 8.190 nan 0.000 0.424 98 V N 3.745 123.603 119.914 -0.092 0.000 2.394 98 V HA 0.420 4.548 4.120 0.013 0.000 0.282 98 V C -0.229 175.722 176.094 -0.238 0.000 1.031 98 V CA -0.373 61.906 62.300 -0.035 0.000 0.881 98 V CB 1.215 33.140 31.823 0.170 0.000 0.982 98 V HN 0.970 nan 8.190 nan 0.000 0.451 99 H N 3.108 121.958 119.070 -0.368 0.000 2.887 99 H HA 0.334 4.897 4.556 0.013 0.000 0.300 99 H C -1.009 173.992 175.328 -0.545 0.000 1.038 99 H CA -0.793 54.945 56.048 -0.516 0.000 1.352 99 H CB 1.002 30.515 29.762 -0.413 0.000 1.473 99 H HN 0.736 nan 8.280 nan 0.000 0.503 100 D N 2.461 122.557 120.400 -0.506 0.000 2.308 100 D HA 0.051 4.699 4.640 0.013 0.000 0.251 100 D C 0.258 176.290 176.300 -0.446 0.000 1.127 100 D CA 0.193 53.986 54.000 -0.346 0.000 0.876 100 D CB 0.836 41.548 40.800 -0.145 0.000 1.176 100 D HN 0.734 nan 8.370 nan 0.000 0.446 101 H N 0.140 119.182 119.070 -0.047 0.000 2.893 101 H HA 0.125 4.689 4.556 0.013 0.000 0.270 101 H C 1.603 177.077 175.328 0.243 0.000 1.095 101 H CA 0.324 56.424 56.048 0.087 0.000 1.186 101 H CB 0.754 30.567 29.762 0.085 0.000 1.562 101 H HN 0.339 nan 8.280 nan 0.000 0.536 102 S N -0.882 114.981 115.700 0.271 0.000 2.470 102 S HA 0.159 4.636 4.470 0.013 0.000 0.225 102 S C 1.880 176.674 174.600 0.324 0.000 1.006 102 S CA 0.641 59.002 58.200 0.268 0.000 0.934 102 S CB 0.395 63.683 63.200 0.146 0.000 0.778 102 S HN 0.542 nan 8.310 nan 0.000 0.517 103 G N -0.082 108.924 108.800 0.342 0.000 2.205 103 G HA2 0.242 4.209 3.960 0.013 0.000 0.180 103 G HA3 0.242 4.209 3.960 0.013 0.000 0.180 103 G C 0.877 175.836 174.900 0.098 0.000 1.004 103 G CA 0.076 45.302 45.100 0.209 0.000 0.670 103 G HN 1.742 nan 8.290 nan 0.000 0.496 104 G N -1.422 107.454 108.800 0.127 0.000 2.138 104 G HA2 -0.063 3.905 3.960 0.013 0.000 0.193 104 G HA3 -0.063 3.905 3.960 0.013 0.000 0.193 104 G C 1.257 176.186 174.900 0.047 0.000 0.998 104 G CA 0.905 46.065 45.100 0.100 0.000 0.668 104 G HN 1.342 nan 8.290 nan 0.000 0.516 105 V N 0.028 119.970 119.914 0.045 0.000 2.370 105 V HA -0.101 4.027 4.120 0.013 0.000 0.252 105 V C 1.764 177.880 176.094 0.035 0.000 1.068 105 V CA 2.836 65.155 62.300 0.032 0.000 1.061 105 V CB -0.504 31.345 31.823 0.043 0.000 0.656 105 V HN 0.887 nan 8.190 nan 0.000 0.455 106 I N -3.522 117.089 120.570 0.068 0.000 3.436 106 I HA 0.934 5.112 4.170 0.013 0.000 0.300 106 I C -0.018 176.104 176.117 0.007 0.000 1.131 106 I CA -0.350 60.978 61.300 0.047 0.000 1.001 106 I CB 1.588 39.636 38.000 0.080 0.000 1.305 106 I HN -0.042 nan 8.210 nan 0.000 0.494 107 G N -0.744 107.954 108.800 -0.169 0.000 2.559 107 G HA2 0.531 4.498 3.960 0.013 0.000 0.291 107 G HA3 0.531 4.498 3.960 0.013 0.000 0.291 107 G C -2.699 171.673 174.900 -0.881 0.000 1.424 107 G CA -0.615 44.109 45.100 -0.628 0.000 0.786 107 G HN 0.472 nan 8.290 nan 0.000 0.485 108 P HA 0.019 nan 4.420 nan 0.000 0.219 108 P C 1.077 178.176 177.300 -0.334 0.000 1.146 108 P CA 1.380 64.056 63.100 -0.707 0.000 0.808 108 P CB 0.080 31.456 31.700 -0.541 0.000 0.779 109 A N -0.142 122.511 122.820 -0.279 0.000 2.492 109 A HA 0.444 4.772 4.320 0.013 0.000 0.254 109 A C 1.508 179.011 177.584 -0.135 0.000 1.091 109 A CA 0.652 52.587 52.037 -0.169 0.000 0.768 109 A CB -0.931 17.986 19.000 -0.138 0.000 1.028 109 A HN 0.382 nan 8.150 nan 0.000 0.498 110 G N 1.389 110.127 108.800 -0.103 0.000 2.238 110 G HA2 -0.181 3.787 3.960 0.013 0.000 0.217 110 G HA3 -0.181 3.787 3.960 0.013 0.000 0.217 110 G C 0.217 175.071 174.900 -0.077 0.000 0.996 110 G CA 0.008 45.060 45.100 -0.081 0.000 0.632 110 G HN 0.785 nan 8.290 nan 0.000 0.503 111 L N 2.292 123.466 121.223 -0.083 0.000 2.456 111 L HA 0.339 4.687 4.340 0.013 0.000 0.272 111 L C -1.413 175.415 176.870 -0.069 0.000 1.189 111 L CA -1.577 53.223 54.840 -0.067 0.000 0.846 111 L CB 0.165 42.195 42.059 -0.047 0.000 1.111 111 L HN 0.013 nan 8.230 nan 0.000 0.475 112 P HA 0.134 nan 4.420 nan 0.000 0.270 112 P C -2.476 174.790 177.300 -0.058 0.000 1.223 112 P CA -1.082 61.974 63.100 -0.073 0.000 0.785 112 P CB -0.266 31.380 31.700 -0.088 0.000 0.923 113 P HA 0.077 nan 4.420 nan 0.000 0.261 113 P C 0.901 178.179 177.300 -0.036 0.000 1.183 113 P CA 1.365 64.441 63.100 -0.041 0.000 0.761 113 P CB -0.151 31.526 31.700 -0.038 0.000 0.785 114 G N 1.682 110.464 108.800 -0.029 0.000 2.175 114 G HA2 -0.198 3.770 3.960 0.013 0.000 0.244 114 G HA3 -0.198 3.770 3.960 0.013 0.000 0.244 114 G C 0.246 175.133 174.900 -0.021 0.000 0.982 114 G CA -0.086 45.001 45.100 -0.022 0.000 0.641 114 G HN 0.579 nan 8.290 nan 0.000 0.527 115 T N 1.278 115.816 114.554 -0.025 0.000 2.856 115 T HA 0.672 5.029 4.350 0.013 0.000 0.292 115 T C 0.558 175.255 174.700 -0.004 0.000 0.980 115 T CA 0.510 62.599 62.100 -0.019 0.000 1.091 115 T CB 1.769 70.625 68.868 -0.020 0.000 0.936 115 T HN 1.287 nan 8.240 nan 0.000 0.503 116 A N 2.660 125.471 122.820 -0.015 0.000 2.310 116 A HA 0.703 5.030 4.320 0.013 0.000 0.299 116 A C -0.861 176.732 177.584 0.016 0.000 1.147 116 A CA -0.555 51.474 52.037 -0.014 0.000 0.818 116 A CB 0.220 19.193 19.000 -0.045 0.000 1.096 116 A HN 0.774 nan 8.150 nan 0.000 0.495 117 F N 2.582 122.453 119.950 -0.131 0.000 2.402 117 F HA 0.658 5.193 4.527 0.013 0.000 0.355 117 F C -0.498 175.213 175.800 -0.149 0.000 1.123 117 F CA -0.829 57.093 58.000 -0.130 0.000 1.021 117 F CB 1.000 39.931 39.000 -0.115 0.000 1.160 117 F HN 0.528 nan 8.300 nan 0.000 0.451 118 I N 4.482 124.661 120.570 -0.651 0.000 2.689 118 I HA 0.590 4.767 4.170 0.013 0.000 0.299 118 I C -1.110 174.671 176.117 -0.560 0.000 1.059 118 I CA -0.186 60.843 61.300 -0.450 0.000 1.055 118 I CB 1.833 39.660 38.000 -0.290 0.000 1.243 118 I HN 0.550 nan 8.210 nan 0.000 0.425 119 S N 3.586 119.118 115.700 -0.280 0.000 2.607 119 S HA 0.549 5.026 4.470 0.013 0.000 0.303 119 S C -0.816 173.747 174.600 -0.061 0.000 1.086 119 S CA -0.702 57.374 58.200 -0.206 0.000 0.995 119 S CB 1.827 64.943 63.200 -0.141 0.000 1.084 119 S HN 0.573 nan 8.310 nan 0.000 0.507 120 S N 1.318 116.909 115.700 -0.182 0.000 2.566 120 S HA 0.315 4.792 4.470 0.013 0.000 0.324 120 S C -0.997 173.357 174.600 -0.409 0.000 1.081 120 S CA -0.514 57.585 58.200 -0.169 0.000 1.105 120 S CB 0.183 63.330 63.200 -0.088 0.000 0.981 120 S HN 0.683 nan 8.310 nan 0.000 0.464 121 H N 2.083 120.907 119.070 -0.410 0.000 2.800 121 H HA 0.271 4.835 4.556 0.012 0.000 0.291 121 H C 0.349 175.500 175.328 -0.296 0.000 1.076 121 H CA 0.220 56.099 56.048 -0.282 0.000 1.452 121 H CB 0.143 29.776 29.762 -0.216 0.000 1.461 121 H HN 0.721 nan 8.280 nan 0.000 0.488 122 H N 4.474 123.248 119.070 -0.493 0.000 2.505 122 H HA 0.198 4.761 4.556 0.013 0.000 0.286 122 H C -0.663 174.033 175.328 -1.054 0.000 1.072 122 H CA -0.186 55.425 56.048 -0.728 0.000 1.141 122 H CB 0.254 29.529 29.762 -0.810 0.000 1.550 122 H HN 0.336 nan 8.280 nan 0.000 0.547 123 F N -0.636 118.996 119.950 -0.529 0.000 2.611 123 F HA 0.197 4.731 4.527 0.012 0.000 0.324 123 F C 1.415 177.105 175.800 -0.183 0.000 1.061 123 F CA -1.122 56.696 58.000 -0.303 0.000 0.954 123 F CB 1.415 40.270 39.000 -0.243 0.000 1.301 123 F HN -0.123 nan 8.300 nan 0.000 0.482 124 T N -3.320 111.341 114.554 0.179 0.000 3.148 124 T HA 0.132 4.489 4.350 0.013 0.000 0.253 124 T C 0.353 175.202 174.700 0.248 0.000 1.134 124 T CA 0.391 62.549 62.100 0.096 0.000 1.051 124 T CB -0.952 67.884 68.868 -0.054 0.000 0.959 124 T HN 0.580 nan 8.240 nan 0.000 0.525 125 T N -0.245 114.526 114.554 0.362 0.000 2.942 125 T HA 0.572 4.929 4.350 0.013 0.000 0.289 125 T C -0.272 174.651 174.700 0.371 0.000 1.044 125 T CA -1.183 61.104 62.100 0.311 0.000 1.023 125 T CB 2.109 71.110 68.868 0.222 0.000 1.123 125 T HN 0.275 nan 8.240 nan 0.000 0.512 126 R N 1.906 122.530 120.500 0.205 0.000 2.623 126 R HA 0.230 4.577 4.340 0.013 0.000 0.271 126 R C -2.168 174.168 176.300 0.060 0.000 1.043 126 R CA -1.131 55.043 56.100 0.123 0.000 1.083 126 R CB 0.035 30.379 30.300 0.073 0.000 0.974 126 R HN 0.440 nan 8.270 nan 0.000 0.436 127 P HA -0.023 nan 4.420 nan 0.000 0.275 127 P C 0.595 177.885 177.300 -0.017 0.000 1.227 127 P CA -0.237 62.782 63.100 -0.136 0.000 0.781 127 P CB 1.198 32.687 31.700 -0.353 0.000 0.906 128 V N 3.032 122.956 119.914 0.016 0.000 2.380 128 V HA -0.228 3.900 4.120 0.013 0.000 0.251 128 V C 0.862 176.961 176.094 0.008 0.000 1.063 128 V CA 1.957 64.262 62.300 0.007 0.000 1.055 128 V CB -1.114 30.713 31.823 0.007 0.000 0.657 128 V HN 0.665 nan 8.190 nan 0.000 0.455 129 N N 0.048 118.769 118.700 0.035 0.000 2.904 129 N HA 0.228 4.976 4.740 0.013 0.000 0.257 129 N C -2.067 173.465 175.510 0.038 0.000 1.363 129 N CA -0.998 52.082 53.050 0.050 0.000 0.856 129 N CB 1.510 40.092 38.487 0.159 0.000 1.166 129 N HN 0.241 nan 8.380 nan 0.000 0.499 130 P HA -0.099 nan 4.420 nan 0.000 0.218 130 P C 0.266 177.571 177.300 0.009 0.000 1.149 130 P CA 0.712 63.836 63.100 0.040 0.000 0.817 130 P CB 0.410 32.146 31.700 0.061 0.000 0.785 131 V N 1.054 120.934 119.914 -0.058 0.000 2.479 131 V HA 0.340 4.467 4.120 0.013 0.000 0.281 131 V C 1.645 177.532 176.094 -0.344 0.000 1.031 131 V CA 1.160 63.337 62.300 -0.204 0.000 1.038 131 V CB -0.445 31.282 31.823 -0.160 0.000 0.981 131 V HN 0.514 nan 8.190 nan 0.000 0.478 132 G N 3.294 111.558 108.800 -0.893 0.000 2.147 132 G HA2 -0.255 3.713 3.960 0.013 0.000 0.244 132 G HA3 -0.255 3.713 3.960 0.013 0.000 0.244 132 G C 0.271 175.050 174.900 -0.202 0.000 1.005 132 G CA 0.015 44.505 45.100 -1.016 0.000 0.713 132 G HN 0.867 nan 8.290 nan 0.000 0.515 133 C N 1.773 121.100 119.300 0.046 0.000 2.463 133 C HA 0.839 5.307 4.460 0.013 0.000 0.380 133 C C 1.229 176.351 174.990 0.220 0.000 1.264 133 C CA 0.619 59.683 59.018 0.078 0.000 2.161 133 C CB 0.178 27.856 27.740 -0.102 0.000 2.515 133 C HN 0.985 nan 8.230 nan 0.000 0.565 134 T N 2.839 117.365 114.554 -0.046 0.000 2.932 134 T HA 0.685 5.042 4.350 0.013 0.000 0.289 134 T C -1.285 173.163 174.700 -0.420 0.000 1.039 134 T CA -0.413 61.654 62.100 -0.055 0.000 1.024 134 T CB 1.239 70.236 68.868 0.216 0.000 1.090 134 T HN 0.627 nan 8.240 nan 0.000 0.496 135 Y N 0.262 120.641 120.300 0.131 0.000 2.425 135 Y HA 0.430 4.989 4.550 0.014 0.000 0.344 135 Y C 1.508 177.441 175.900 0.055 0.000 0.969 135 Y CA -1.043 57.121 58.100 0.106 0.000 1.052 135 Y CB 2.408 40.924 38.460 0.094 0.000 1.215 135 Y HN 0.846 nan 8.280 nan 0.000 0.451 136 S N -0.476 115.320 115.700 0.161 0.000 2.561 136 S HA 0.067 4.545 4.470 0.013 0.000 0.225 136 S C 0.329 174.955 174.600 0.043 0.000 0.977 136 S CA 0.395 58.642 58.200 0.079 0.000 0.926 136 S CB -0.315 62.914 63.200 0.048 0.000 0.769 136 S HN 0.563 nan 8.310 nan 0.000 0.533 137 S N -0.287 115.459 115.700 0.076 0.000 2.537 137 S HA 0.551 5.029 4.470 0.013 0.000 0.270 137 S C 0.110 174.728 174.600 0.030 0.000 1.142 137 S CA -1.142 57.074 58.200 0.027 0.000 0.870 137 S CB 1.608 64.795 63.200 -0.021 0.000 1.112 137 S HN 0.071 nan 8.310 nan 0.000 0.466 138 R N 0.801 121.304 120.500 0.004 0.000 2.139 138 R HA -0.122 4.225 4.340 0.013 0.000 0.243 138 R C 2.296 178.574 176.300 -0.037 0.000 1.145 138 R CA 1.785 57.875 56.100 -0.016 0.000 0.976 138 R CB -0.701 29.592 30.300 -0.012 0.000 0.866 138 R HN 0.814 nan 8.270 nan 0.000 0.449 139 A N 0.536 123.325 122.820 -0.052 0.000 1.897 139 A HA -0.197 4.131 4.320 0.013 0.000 0.215 139 A C 2.073 179.589 177.584 -0.114 0.000 1.181 139 A CA 1.070 53.044 52.037 -0.104 0.000 0.620 139 A CB -0.396 18.503 19.000 -0.168 0.000 0.821 139 A HN 0.370 nan 8.150 nan 0.000 0.443 140 Q N -0.197 119.560 119.800 -0.072 0.000 2.002 140 Q HA -0.257 4.091 4.340 0.013 0.000 0.204 140 Q C 2.342 178.291 176.000 -0.084 0.000 0.988 140 Q CA 1.965 57.769 55.803 0.002 0.000 0.843 140 Q CB -0.272 28.537 28.738 0.117 0.000 0.908 140 Q HN 0.639 nan 8.270 nan 0.000 0.420 141 R N -0.245 120.104 120.500 -0.253 0.000 2.113 141 R HA -0.237 4.111 4.340 0.013 0.000 0.244 141 R C 2.109 178.180 176.300 -0.382 0.000 1.142 141 R CA 1.747 57.407 56.100 -0.733 0.000 0.953 141 R CB -0.482 29.546 30.300 -0.454 0.000 0.860 141 R HN 0.390 nan 8.270 nan 0.000 0.438 142 A N -0.137 122.604 122.820 -0.132 0.000 1.898 142 A HA -0.155 4.173 4.320 0.013 0.000 0.216 142 A C 1.915 179.534 177.584 0.059 0.000 1.181 142 A CA 1.439 53.469 52.037 -0.011 0.000 0.620 142 A CB -0.723 18.324 19.000 0.078 0.000 0.819 142 A HN 0.543 nan 8.150 nan 0.000 0.442 143 H N -1.770 117.251 119.070 -0.082 0.000 2.470 143 H HA -0.067 4.496 4.556 0.011 0.000 0.289 143 H C 1.725 177.045 175.328 -0.013 0.000 1.033 143 H CA 1.161 57.188 56.048 -0.035 0.000 1.331 143 H CB 0.096 29.843 29.762 -0.024 0.000 1.414 143 H HN 0.544 nan 8.280 nan 0.000 0.545 144 C N 0.171 119.514 119.300 0.071 0.000 2.522 144 C HA 0.153 4.621 4.460 0.013 0.000 0.271 144 C C 1.780 176.764 174.990 -0.011 0.000 1.425 144 C CA 0.696 59.751 59.018 0.063 0.000 1.751 144 C CB -0.750 27.070 27.740 0.134 0.000 1.775 144 C HN 0.834 nan 8.230 nan 0.000 0.557 145 G N 0.630 109.393 108.800 -0.061 0.000 2.160 145 G HA2 -0.082 3.885 3.960 0.013 0.000 0.244 145 G HA3 -0.082 3.885 3.960 0.013 0.000 0.244 145 G C 0.324 175.189 174.900 -0.058 0.000 1.022 145 G CA 0.030 45.100 45.100 -0.049 0.000 0.741 145 G HN 0.837 nan 8.290 nan 0.000 0.508 146 G N 0.028 108.719 108.800 -0.183 0.000 2.432 146 G HA2 0.613 4.581 3.960 0.013 0.000 0.239 146 G HA3 0.613 4.581 3.960 0.013 0.000 0.239 146 G C 0.954 175.827 174.900 -0.045 0.000 1.291 146 G CA 0.576 45.579 45.100 -0.162 0.000 0.863 146 G HN 1.239 nan 8.290 nan 0.000 0.560 147 G N 0.424 109.269 108.800 0.075 0.000 2.667 147 G HA2 0.274 4.242 3.960 0.013 0.000 0.250 147 G HA3 0.274 4.242 3.960 0.013 0.000 0.250 147 G C 0.488 175.408 174.900 0.033 0.000 1.212 147 G CA -0.356 44.784 45.100 0.067 0.000 0.874 147 G HN 0.487 nan 8.290 nan 0.000 0.561 148 D N -0.928 119.482 120.400 0.017 0.000 2.371 148 D HA -0.048 4.600 4.640 0.013 0.000 0.221 148 D C 1.193 177.478 176.300 -0.025 0.000 0.986 148 D CA 0.617 54.612 54.000 -0.009 0.000 0.899 148 D CB 0.444 41.240 40.800 -0.007 0.000 0.902 148 D HN 0.462 nan 8.370 nan 0.000 0.530 149 D N -0.005 120.388 120.400 -0.013 0.000 2.407 149 D HA 0.073 4.721 4.640 0.013 0.000 0.208 149 D C 0.128 176.269 176.300 -0.265 0.000 1.083 149 D CA -0.087 53.864 54.000 -0.082 0.000 0.844 149 D CB 0.497 41.301 40.800 0.007 0.000 0.967 149 D HN -0.069 nan 8.370 nan 0.000 0.506 150 A N 2.285 125.034 122.820 -0.119 0.000 2.515 150 A HA 0.315 4.643 4.320 0.013 0.000 0.263 150 A C -2.284 175.174 177.584 -0.210 0.000 1.096 150 A CA -0.698 51.243 52.037 -0.160 0.000 0.769 150 A CB -0.074 19.156 19.000 0.384 0.000 1.040 150 A HN 0.056 nan 8.150 nan 0.000 0.505 151 P HA 0.158 nan 4.420 nan 0.000 0.267 151 P C -0.598 176.662 177.300 -0.066 0.000 1.200 151 P CA 0.061 62.979 63.100 -0.303 0.000 0.772 151 P CB 0.668 32.120 31.700 -0.413 0.000 0.855 152 V N 5.310 125.188 119.914 -0.061 0.000 2.305 152 V HA 0.311 4.438 4.120 0.013 0.000 0.275 152 V C 0.051 176.118 176.094 -0.045 0.000 1.020 152 V CA -0.156 62.150 62.300 0.011 0.000 0.811 152 V CB 0.304 32.143 31.823 0.026 0.000 1.031 152 V HN 0.386 nan 8.190 nan 0.000 0.439 153 I N 7.347 127.877 120.570 -0.067 0.000 2.362 153 I HA 0.417 4.595 4.170 0.013 0.000 0.289 153 I C -2.191 173.910 176.117 -0.028 0.000 0.994 153 I CA -2.054 59.160 61.300 -0.144 0.000 1.158 153 I CB 2.161 39.865 38.000 -0.493 0.000 1.315 153 I HN 0.378 nan 8.210 nan 0.000 0.451 154 P HA 0.043 nan 4.420 nan 0.000 0.270 154 P C -0.264 177.048 177.300 0.020 0.000 1.227 154 P CA -0.316 62.784 63.100 -0.000 0.000 0.788 154 P CB 0.336 32.099 31.700 0.105 0.000 0.926 155 I N 2.389 122.916 120.570 -0.072 0.000 2.775 155 I HA 0.016 4.193 4.170 0.013 0.000 0.290 155 I C -1.834 174.327 176.117 0.073 0.000 1.203 155 I CA -2.002 59.295 61.300 -0.004 0.000 1.433 155 I CB -0.922 37.004 38.000 -0.122 0.000 1.354 155 I HN 0.254 nan 8.210 nan 0.000 0.579 156 P HA 0.352 nan 4.420 nan 0.000 0.286 156 P C -0.769 176.648 177.300 0.196 0.000 1.261 156 P CA -0.404 62.831 63.100 0.226 0.000 0.821 156 P CB 2.208 34.070 31.700 0.270 0.000 1.013 157 V N 1.671 121.721 119.914 0.226 0.000 2.789 157 V HA 0.430 4.557 4.120 0.013 0.000 0.311 157 V C -1.404 174.784 176.094 0.157 0.000 1.073 157 V CA -0.661 61.742 62.300 0.172 0.000 0.921 157 V CB 2.078 33.949 31.823 0.080 0.000 1.009 157 V HN 0.495 nan 8.190 nan 0.000 0.426 158 D N 6.399 126.832 120.400 0.055 0.000 2.349 158 D HA 0.520 5.168 4.640 0.013 0.000 0.232 158 D C -1.950 174.304 176.300 -0.076 0.000 1.071 158 D CA -2.143 51.673 54.000 -0.307 0.000 0.832 158 D CB 2.529 43.008 40.800 -0.535 0.000 1.086 158 D HN 0.264 nan 8.370 nan 0.000 0.504 159 P HA -0.067 nan 4.420 nan 0.000 0.219 159 P C 0.965 178.281 177.300 0.026 0.000 1.146 159 P CA 0.934 64.065 63.100 0.052 0.000 0.808 159 P CB 0.253 31.981 31.700 0.046 0.000 0.779 160 A N 0.027 122.816 122.820 -0.052 0.000 2.019 160 A HA -0.184 4.144 4.320 0.013 0.000 0.219 160 A C 2.115 179.647 177.584 -0.087 0.000 1.164 160 A CA 1.232 53.237 52.037 -0.053 0.000 0.644 160 A CB -0.788 18.176 19.000 -0.060 0.000 0.805 160 A HN 0.043 nan 8.150 nan 0.000 0.449 161 R N -1.822 118.590 120.500 -0.146 0.000 2.276 161 R HA 0.090 4.438 4.340 0.013 0.000 0.203 161 R C -0.467 175.414 176.300 -0.698 0.000 1.017 161 R CA 0.472 56.350 56.100 -0.370 0.000 1.010 161 R CB -0.272 29.762 30.300 -0.443 0.000 0.900 161 R HN 0.622 nan 8.270 nan 0.000 0.469 162 Y N -0.492 119.758 120.300 -0.083 0.000 2.662 162 Y HA 0.368 4.926 4.550 0.013 0.000 0.335 162 Y C 0.603 176.470 175.900 -0.055 0.000 1.066 162 Y CA -1.311 56.732 58.100 -0.096 0.000 1.116 162 Y CB 0.591 38.970 38.460 -0.135 0.000 1.308 162 Y HN -0.362 nan 8.280 nan 0.000 0.502 163 R N 0.902 121.477 120.500 0.124 0.000 2.623 163 R HA 0.240 4.588 4.340 0.013 0.000 0.271 163 R C -0.144 176.186 176.300 0.050 0.000 1.043 163 R CA -0.262 55.874 56.100 0.060 0.000 1.083 163 R CB 0.100 30.429 30.300 0.049 0.000 0.974 163 R HN 0.845 nan 8.270 nan 0.000 0.436 164 S N 0.100 115.817 115.700 0.029 0.000 2.745 164 S HA 0.532 5.010 4.470 0.013 0.000 0.292 164 S C 1.099 175.704 174.600 0.010 0.000 1.133 164 S CA -0.350 57.862 58.200 0.019 0.000 0.998 164 S CB 1.633 64.843 63.200 0.016 0.000 1.087 164 S HN 0.545 nan 8.310 nan 0.000 0.551 165 A N 0.562 123.384 122.820 0.003 0.000 1.933 165 A HA 0.195 4.523 4.320 0.013 0.000 0.218 165 A C 2.212 179.797 177.584 0.001 0.000 1.175 165 A CA 1.595 53.631 52.037 -0.002 0.000 0.628 165 A CB -1.563 17.433 19.000 -0.006 0.000 0.814 165 A HN 1.272 nan 8.150 nan 0.000 0.444 166 A N -0.379 122.444 122.820 0.004 0.000 2.121 166 A HA -0.094 4.233 4.320 0.013 0.000 0.218 166 A C 1.539 179.127 177.584 0.007 0.000 1.154 166 A CA 1.462 53.502 52.037 0.005 0.000 0.679 166 A CB -0.399 18.605 19.000 0.006 0.000 0.795 166 A HN 0.440 nan 8.150 nan 0.000 0.458 167 D N -0.355 120.051 120.400 0.009 0.000 2.310 167 D HA -0.079 4.568 4.640 0.013 0.000 0.212 167 D C 0.279 176.586 176.300 0.012 0.000 0.965 167 D CA 0.621 54.628 54.000 0.012 0.000 0.879 167 D CB -0.286 40.524 40.800 0.016 0.000 0.921 167 D HN 0.571 nan 8.370 nan 0.000 0.510 168 Q N -0.260 119.546 119.800 0.009 0.000 2.411 168 Q HA -0.182 4.165 4.340 0.013 0.000 0.305 168 Q C -0.555 175.453 176.000 0.013 0.000 1.273 168 Q CA -0.174 55.634 55.803 0.009 0.000 0.895 168 Q CB -1.411 27.331 28.738 0.008 0.000 1.198 168 Q HN 0.123 nan 8.270 nan 0.000 0.470 169 V N 0.842 120.766 119.914 0.016 0.000 2.557 169 V HA 0.106 4.233 4.120 0.013 0.000 0.301 169 V C 0.980 177.087 176.094 0.021 0.000 1.026 169 V CA 0.772 63.087 62.300 0.024 0.000 1.137 169 V CB 0.782 32.623 31.823 0.030 0.000 0.917 169 V HN 0.449 nan 8.190 nan 0.000 0.484 170 A N 7.353 130.191 122.820 0.030 0.000 2.451 170 A HA 0.287 4.615 4.320 0.013 0.000 0.266 170 A C 0.509 178.113 177.584 0.033 0.000 1.119 170 A CA -0.399 51.656 52.037 0.030 0.000 0.786 170 A CB -0.046 18.976 19.000 0.036 0.000 1.061 170 A HN 0.710 nan 8.150 nan 0.000 0.503 171 K N 2.675 123.084 120.400 0.015 0.000 2.401 171 K HA 0.197 4.524 4.320 0.013 0.000 0.278 171 K C 0.217 176.827 176.600 0.016 0.000 1.018 171 K CA 0.437 56.722 56.287 -0.003 0.000 0.981 171 K CB 0.709 33.207 32.500 -0.004 0.000 0.933 171 K HN 0.847 nan 8.250 nan 0.000 0.477 172 E N 0.652 120.842 120.200 -0.016 0.000 2.396 172 E HA 0.141 4.499 4.350 0.013 0.000 0.251 172 E C -0.050 176.529 176.600 -0.035 0.000 0.949 172 E CA -0.792 55.635 56.400 0.046 0.000 0.834 172 E CB 0.828 30.679 29.700 0.252 0.000 1.309 172 E HN 0.306 nan 8.360 nan 0.000 0.405 173 D N -0.124 120.306 120.400 0.050 0.000 2.317 173 D HA 0.033 4.680 4.640 0.013 0.000 0.211 173 D C 0.230 176.525 176.300 -0.008 0.000 0.966 173 D CA 0.478 54.462 54.000 -0.027 0.000 0.876 173 D CB -0.034 40.770 40.800 0.008 0.000 0.927 173 D HN 0.222 nan 8.370 nan 0.000 0.519 174 F N -0.043 119.926 119.950 0.031 0.000 2.378 174 F HA 0.456 4.991 4.527 0.013 0.000 0.319 174 F C 0.099 175.953 175.800 0.089 0.000 1.155 174 F CA -1.192 56.834 58.000 0.043 0.000 1.157 174 F CB 0.438 39.464 39.000 0.042 0.000 1.252 174 F HN -0.366 nan 8.300 nan 0.000 0.550 175 L N 2.116 123.501 121.223 0.270 0.000 2.352 175 L HA 0.597 4.945 4.340 0.013 0.000 0.269 175 L C -0.850 176.241 176.870 0.368 0.000 1.034 175 L CA -1.222 53.744 54.840 0.210 0.000 0.806 175 L CB 1.637 43.812 42.059 0.193 0.000 1.244 175 L HN 0.692 nan 8.230 nan 0.000 0.447 176 L N 1.435 122.821 121.223 0.272 0.000 2.385 176 L HA 0.534 4.881 4.340 0.013 0.000 0.273 176 L C -1.291 175.720 176.870 0.234 0.000 0.990 176 L CA -0.133 54.894 54.840 0.312 0.000 0.821 176 L CB 1.764 44.014 42.059 0.318 0.000 1.279 176 L HN 0.344 nan 8.230 nan 0.000 0.412 177 F N 6.258 126.263 119.950 0.093 0.000 2.427 177 F HA 0.639 5.173 4.527 0.012 0.000 0.346 177 F C -0.584 175.249 175.800 0.056 0.000 1.120 177 F CA -0.630 57.402 58.000 0.053 0.000 1.033 177 F CB 1.332 40.354 39.000 0.037 0.000 1.126 177 F HN 0.364 nan 8.300 nan 0.000 0.462 178 M N 6.404 125.645 119.600 -0.598 0.000 2.065 178 M HA 0.497 4.985 4.480 0.013 0.000 0.332 178 M C -0.174 175.755 176.300 -0.619 0.000 0.988 178 M CA -0.180 54.859 55.300 -0.436 0.000 0.944 178 M CB 0.252 32.716 32.600 -0.226 0.000 1.357 178 M HN 0.902 nan 8.290 nan 0.000 0.388 179 G N 2.542 111.053 108.800 -0.481 0.000 2.333 179 G HA2 0.207 4.174 3.960 0.013 0.000 0.288 179 G HA3 0.207 4.174 3.960 0.013 0.000 0.288 179 G C -1.305 173.577 174.900 -0.030 0.000 1.286 179 G CA -1.109 43.872 45.100 -0.199 0.000 0.865 179 G HN 0.478 nan 8.290 nan 0.000 0.506 180 R N 0.162 120.606 120.500 -0.093 0.000 2.399 180 R HA 0.282 4.630 4.340 0.013 0.000 0.324 180 R C 0.320 176.668 176.300 0.080 0.000 1.030 180 R CA -0.182 55.793 56.100 -0.208 0.000 0.984 180 R CB 0.726 30.814 30.300 -0.354 0.000 0.961 180 R HN 0.245 nan 8.270 nan 0.000 0.433 181 V N 4.217 124.215 119.914 0.141 0.000 2.278 181 V HA -0.061 4.066 4.120 0.013 0.000 0.235 181 V C -0.060 176.117 176.094 0.137 0.000 1.281 181 V CA 0.791 63.212 62.300 0.202 0.000 1.351 181 V CB -0.822 31.150 31.823 0.250 0.000 1.411 181 V HN 0.688 nan 8.190 nan 0.000 0.491 182 S N 4.386 120.021 115.700 -0.108 0.000 2.548 182 S HA 0.515 4.993 4.470 0.013 0.000 0.286 182 S C -1.881 172.267 174.600 -0.754 0.000 1.098 182 S CA -1.196 56.711 58.200 -0.488 0.000 0.930 182 S CB 2.209 65.103 63.200 -0.509 0.000 1.070 182 S HN 0.211 nan 8.310 nan 0.000 0.480 183 P HA -0.280 nan 4.420 nan 0.000 0.218 183 P C 1.537 178.604 177.300 -0.389 0.000 1.165 183 P CA 1.763 64.443 63.100 -0.700 0.000 0.922 183 P CB -0.291 31.108 31.700 -0.503 0.000 0.794 184 H N -1.326 117.487 119.070 -0.427 0.000 2.518 184 H HA 0.017 4.580 4.556 0.012 0.000 0.289 184 H C 1.075 176.178 175.328 -0.374 0.000 1.051 184 H CA 0.979 56.716 56.048 -0.518 0.000 1.280 184 H CB -0.517 28.572 29.762 -1.122 0.000 1.380 184 H HN 0.118 nan 8.280 nan 0.000 0.566 185 K N 0.361 120.399 120.400 -0.602 0.000 2.400 185 K HA 0.093 4.420 4.320 0.013 0.000 0.194 185 K C 1.472 178.157 176.600 0.142 0.000 1.033 185 K CA 0.662 56.880 56.287 -0.115 0.000 1.021 185 K CB 0.028 32.530 32.500 0.004 0.000 0.808 185 K HN 0.597 nan 8.250 nan 0.000 0.505 186 G N 1.000 109.824 108.800 0.040 0.000 2.143 186 G HA2 -0.359 3.608 3.960 0.013 0.000 0.249 186 G HA3 -0.359 3.608 3.960 0.013 0.000 0.249 186 G C 1.164 176.002 174.900 -0.104 0.000 0.981 186 G CA 0.854 46.001 45.100 0.078 0.000 0.665 186 G HN 0.377 nan 8.290 nan 0.000 0.528 187 A N -0.063 122.505 122.820 -0.421 0.000 1.881 187 A HA -0.044 4.284 4.320 0.013 0.000 0.219 187 A C 2.457 179.773 177.584 -0.446 0.000 1.215 187 A CA 2.611 54.100 52.037 -0.914 0.000 0.648 187 A CB -0.515 17.971 19.000 -0.857 0.000 0.832 187 A HN 1.481 nan 8.150 nan 0.000 0.455 188 L N -0.443 120.622 121.223 -0.262 0.000 2.021 188 L HA -0.250 4.098 4.340 0.013 0.000 0.215 188 L C 2.232 179.021 176.870 -0.134 0.000 1.074 188 L CA 2.890 57.617 54.840 -0.189 0.000 0.760 188 L CB -0.580 41.440 42.059 -0.066 0.000 0.889 188 L HN 0.497 nan 8.230 nan 0.000 0.433 189 E N -0.582 119.614 120.200 -0.007 0.000 2.152 189 E HA -0.070 4.288 4.350 0.013 0.000 0.192 189 E C 2.184 178.872 176.600 0.148 0.000 0.983 189 E CA 1.112 57.590 56.400 0.130 0.000 0.818 189 E CB -0.399 29.426 29.700 0.208 0.000 0.758 189 E HN 0.644 nan 8.360 nan 0.000 0.467 190 A N 0.963 123.789 122.820 0.010 0.000 1.902 190 A HA -0.097 4.231 4.320 0.013 0.000 0.217 190 A C 2.351 179.902 177.584 -0.054 0.000 1.181 190 A CA 1.722 53.764 52.037 0.007 0.000 0.623 190 A CB -0.760 18.241 19.000 0.002 0.000 0.818 190 A HN 0.295 nan 8.150 nan 0.000 0.443 191 A N -0.258 122.424 122.820 -0.230 0.000 1.930 191 A HA 0.198 4.526 4.320 0.013 0.000 0.217 191 A C 2.450 179.625 177.584 -0.681 0.000 1.175 191 A CA 1.942 53.748 52.037 -0.385 0.000 0.627 191 A CB -0.845 17.898 19.000 -0.428 0.000 0.815 191 A HN 0.999 nan 8.150 nan 0.000 0.443 192 A N -1.449 120.911 122.820 -0.766 0.000 1.929 192 A HA 0.063 4.390 4.320 0.013 0.000 0.216 192 A C 2.016 179.657 177.584 0.095 0.000 1.176 192 A CA 1.393 53.104 52.037 -0.544 0.000 0.628 192 A CB -0.604 18.340 19.000 -0.093 0.000 0.816 192 A HN 0.627 nan 8.150 nan 0.000 0.444 193 F N 0.908 120.834 119.950 -0.039 0.000 2.128 193 F HA 0.052 4.587 4.527 0.012 0.000 0.295 193 F C 2.513 178.210 175.800 -0.171 0.000 1.100 193 F CA 0.973 58.783 58.000 -0.317 0.000 1.260 193 F CB -0.464 38.125 39.000 -0.685 0.000 1.009 193 F HN 0.262 nan 8.300 nan 0.000 0.476 194 A N 0.375 123.198 122.820 0.006 0.000 1.859 194 A HA -0.363 3.965 4.320 0.013 0.000 0.218 194 A C 2.411 179.944 177.584 -0.085 0.000 1.209 194 A CA 2.192 54.207 52.037 -0.038 0.000 0.639 194 A CB -1.928 17.097 19.000 0.042 0.000 0.835 194 A HN 0.688 nan 8.150 nan 0.000 0.450 195 H N -0.071 118.933 119.070 -0.108 0.000 2.362 195 H HA -0.212 4.352 4.556 0.012 0.000 0.294 195 H C 2.243 177.535 175.328 -0.060 0.000 1.113 195 H CA 2.056 58.086 56.048 -0.029 0.000 1.253 195 H CB -0.192 29.625 29.762 0.092 0.000 1.363 195 H HN 0.446 nan 8.280 nan 0.000 0.494 196 A N 0.238 122.981 122.820 -0.129 0.000 1.933 196 A HA -0.148 4.180 4.320 0.013 0.000 0.218 196 A C 2.761 180.159 177.584 -0.310 0.000 1.175 196 A CA 1.348 53.262 52.037 -0.205 0.000 0.628 196 A CB -0.988 17.928 19.000 -0.139 0.000 0.814 196 A HN 0.630 nan 8.150 nan 0.000 0.444 197 C N -1.134 117.922 119.300 -0.407 0.000 2.522 197 C HA 0.385 4.853 4.460 0.013 0.000 0.271 197 C C 2.028 176.888 174.990 -0.216 0.000 1.425 197 C CA 0.226 59.043 59.018 -0.335 0.000 1.751 197 C CB -1.302 26.207 27.740 -0.385 0.000 1.775 197 C HN 1.089 nan 8.230 nan 0.000 0.557 198 G N 0.977 109.650 108.800 -0.212 0.000 2.143 198 G HA2 -0.231 3.737 3.960 0.013 0.000 0.248 198 G HA3 -0.231 3.737 3.960 0.013 0.000 0.248 198 G C 0.031 174.871 174.900 -0.101 0.000 0.991 198 G CA -0.052 44.951 45.100 -0.161 0.000 0.689 198 G HN 0.624 nan 8.290 nan 0.000 0.522 199 R N -0.291 120.156 120.500 -0.087 0.000 2.720 199 R HA 0.635 4.983 4.340 0.013 0.000 0.272 199 R C 0.392 176.706 176.300 0.024 0.000 0.991 199 R CA -1.083 54.997 56.100 -0.033 0.000 1.010 199 R CB 1.000 31.278 30.300 -0.037 0.000 1.141 199 R HN 0.120 nan 8.270 nan 0.000 0.494 200 R N 1.124 121.661 120.500 0.061 0.000 2.582 200 R HA 0.219 4.566 4.340 0.013 0.000 0.271 200 R C -0.229 176.146 176.300 0.124 0.000 1.078 200 R CA -0.640 55.511 56.100 0.085 0.000 1.127 200 R CB 0.247 30.597 30.300 0.083 0.000 1.038 200 R HN 0.384 nan 8.270 nan 0.000 0.500 201 L N 1.613 122.894 121.223 0.098 0.000 2.305 201 L HA 0.292 4.640 4.340 0.013 0.000 0.284 201 L C -0.816 176.114 176.870 0.100 0.000 1.013 201 L CA -0.664 54.250 54.840 0.123 0.000 0.819 201 L CB 1.862 43.963 42.059 0.070 0.000 1.227 201 L HN 0.246 nan 8.230 nan 0.000 0.417 202 V N 6.064 126.068 119.914 0.150 0.000 2.488 202 V HA 0.211 4.339 4.120 0.013 0.000 0.277 202 V C -0.104 176.069 176.094 0.133 0.000 1.046 202 V CA -0.292 62.039 62.300 0.052 0.000 0.986 202 V CB 1.274 33.039 31.823 -0.098 0.000 0.989 202 V HN 0.601 nan 8.190 nan 0.000 0.475 203 L N 6.269 127.555 121.223 0.105 0.000 2.356 203 L HA 0.716 5.064 4.340 0.013 0.000 0.264 203 L C 0.293 177.279 176.870 0.193 0.000 1.029 203 L CA -0.231 54.716 54.840 0.177 0.000 0.897 203 L CB 0.662 42.768 42.059 0.079 0.000 1.256 203 L HN 0.678 nan 8.230 nan 0.000 0.444 204 A N 3.218 126.166 122.820 0.214 0.000 2.260 204 A HA 0.919 5.247 4.320 0.013 0.000 0.308 204 A C 0.339 178.011 177.584 0.148 0.000 1.254 204 A CA 0.333 52.455 52.037 0.142 0.000 0.874 204 A CB 0.360 19.415 19.000 0.092 0.000 1.153 204 A HN 1.161 nan 8.150 nan 0.000 0.527 205 G N 2.352 111.219 108.800 0.111 0.000 2.333 205 G HA2 0.352 4.320 3.960 0.013 0.000 0.330 205 G HA3 0.352 4.320 3.960 0.013 0.000 0.330 205 G C -3.552 171.340 174.900 -0.013 0.000 1.465 205 G CA -0.756 44.372 45.100 0.047 0.000 0.996 205 G HN 0.580 nan 8.290 nan 0.000 0.655 206 P HA 0.447 nan 4.420 nan 0.000 0.267 206 P C -0.199 176.970 177.300 -0.218 0.000 1.205 206 P CA 0.297 63.222 63.100 -0.292 0.000 0.765 206 P CB 1.368 32.650 31.700 -0.698 0.000 0.828 207 A N 3.883 126.662 122.820 -0.069 0.000 2.399 207 A HA 0.342 4.670 4.320 0.013 0.000 0.327 207 A C 0.199 177.891 177.584 0.179 0.000 1.367 207 A CA -0.609 51.455 52.037 0.045 0.000 0.842 207 A CB -0.216 18.804 19.000 0.033 0.000 1.142 207 A HN 0.476 nan 8.150 nan 0.000 0.495 208 W N 0.780 122.059 121.300 -0.035 0.000 2.942 208 W HA 0.124 4.792 4.660 0.013 0.000 0.263 208 W C 0.206 176.717 176.519 -0.014 0.000 1.296 208 W CA -0.056 57.266 57.345 -0.038 0.000 1.504 208 W CB 0.210 29.651 29.460 -0.032 0.000 1.096 208 W HN 0.647 nan 8.180 nan 0.000 0.639 209 E N 2.012 122.353 120.200 0.235 0.000 1.993 209 E HA 0.089 4.447 4.350 0.013 0.000 0.271 209 E C -1.678 175.052 176.600 0.217 0.000 1.008 209 E CA -1.515 54.996 56.400 0.186 0.000 0.814 209 E CB 1.259 31.042 29.700 0.138 0.000 1.098 209 E HN -0.051 nan 8.360 nan 0.000 0.407 210 P HA -0.126 nan 4.420 nan 0.000 0.217 210 P C 0.846 178.256 177.300 0.182 0.000 1.154 210 P CA 1.002 64.180 63.100 0.131 0.000 0.841 210 P CB 0.476 32.209 31.700 0.055 0.000 0.788 211 E N -1.139 119.150 120.200 0.148 0.000 2.153 211 E HA -0.183 4.175 4.350 0.013 0.000 0.194 211 E C 2.049 178.747 176.600 0.163 0.000 0.988 211 E CA 0.941 57.417 56.400 0.127 0.000 0.811 211 E CB -1.060 28.696 29.700 0.094 0.000 0.746 211 E HN 0.308 nan 8.360 nan 0.000 0.466 212 Y N -0.431 119.912 120.300 0.072 0.000 2.220 212 Y HA -0.118 4.439 4.550 0.012 0.000 0.291 212 Y C 1.871 177.811 175.900 0.068 0.000 1.129 212 Y CA 1.062 59.191 58.100 0.048 0.000 1.161 212 Y CB -0.325 38.154 38.460 0.030 0.000 0.997 212 Y HN 0.114 nan 8.280 nan 0.000 0.522 213 F N 0.970 120.904 119.950 -0.028 0.000 2.171 213 F HA -0.168 4.367 4.527 0.013 0.000 0.300 213 F C 1.780 177.506 175.800 -0.123 0.000 1.090 213 F CA 2.017 59.947 58.000 -0.117 0.000 1.293 213 F CB -0.244 38.756 39.000 -0.001 0.000 1.013 213 F HN 0.034 nan 8.300 nan 0.000 0.486 214 D N 0.236 120.701 120.400 0.108 0.000 2.117 214 D HA -0.180 4.468 4.640 0.013 0.000 0.198 214 D C 2.140 178.376 176.300 -0.107 0.000 0.982 214 D CA 1.230 55.237 54.000 0.012 0.000 0.828 214 D CB -0.579 40.264 40.800 0.071 0.000 0.967 214 D HN 0.449 nan 8.370 nan 0.000 0.464 215 E N 0.439 120.574 120.200 -0.108 0.000 2.048 215 E HA -0.204 4.154 4.350 0.013 0.000 0.202 215 E C 2.271 178.748 176.600 -0.205 0.000 1.021 215 E CA 0.993 57.312 56.400 -0.135 0.000 0.825 215 E CB -0.175 29.465 29.700 -0.100 0.000 0.756 215 E HN 0.246 nan 8.360 nan 0.000 0.454 216 I N 0.598 120.976 120.570 -0.321 0.000 2.118 216 I HA -0.323 3.854 4.170 0.013 0.000 0.241 216 I C 2.893 178.867 176.117 -0.237 0.000 1.070 216 I CA 1.938 63.064 61.300 -0.290 0.000 1.327 216 I CB -0.703 36.994 38.000 -0.505 0.000 1.034 216 I HN 0.316 nan 8.210 nan 0.000 0.405 217 T N -1.069 113.285 114.554 -0.333 0.000 3.055 217 T HA -0.138 4.220 4.350 0.013 0.000 0.265 217 T C 1.952 176.550 174.700 -0.170 0.000 1.111 217 T CA 0.679 62.630 62.100 -0.249 0.000 1.118 217 T CB -0.244 68.454 68.868 -0.285 0.000 0.909 217 T HN 0.316 nan 8.240 nan 0.000 0.501 218 R N 0.749 121.148 120.500 -0.169 0.000 2.062 218 R HA 0.092 4.440 4.340 0.013 0.000 0.229 218 R C 2.632 178.795 176.300 -0.229 0.000 1.128 218 R CA 0.964 56.971 56.100 -0.155 0.000 0.960 218 R CB -0.050 30.175 30.300 -0.125 0.000 0.855 218 R HN 0.346 nan 8.270 nan 0.000 0.432 219 R N -1.478 118.831 120.500 -0.319 0.000 2.210 219 R HA -0.012 4.336 4.340 0.013 0.000 0.203 219 R C 0.209 175.939 176.300 -0.949 0.000 1.010 219 R CA 0.760 56.485 56.100 -0.624 0.000 1.008 219 R CB 0.451 30.324 30.300 -0.712 0.000 0.923 219 R HN 0.278 nan 8.270 nan 0.000 0.469 220 Y N -1.427 118.750 120.300 -0.204 0.000 2.734 220 Y HA 0.283 4.840 4.550 0.012 0.000 0.251 220 Y C 1.359 177.169 175.900 -0.150 0.000 1.049 220 Y CA -0.632 57.345 58.100 -0.206 0.000 1.103 220 Y CB 0.540 38.888 38.460 -0.188 0.000 1.201 220 Y HN -0.006 nan 8.280 nan 0.000 0.618 221 G N 0.745 109.509 108.800 -0.060 0.000 2.480 221 G HA2 -0.324 3.643 3.960 0.013 0.000 0.216 221 G HA3 -0.324 3.643 3.960 0.013 0.000 0.216 221 G C 1.858 176.749 174.900 -0.015 0.000 1.200 221 G CA 1.591 46.657 45.100 -0.056 0.000 0.782 221 G HN 0.454 nan 8.290 nan 0.000 0.554 222 S N 0.298 116.002 115.700 0.006 0.000 2.365 222 S HA -0.199 4.279 4.470 0.013 0.000 0.225 222 S C 2.247 176.879 174.600 0.053 0.000 1.039 222 S CA 2.282 60.501 58.200 0.032 0.000 1.033 222 S CB -1.197 62.033 63.200 0.050 0.000 0.887 222 S HN 0.337 nan 8.310 nan 0.000 0.447 223 T N 2.040 116.651 114.554 0.095 0.000 2.720 223 T HA -0.006 4.352 4.350 0.013 0.000 0.268 223 T C 0.961 175.690 174.700 0.049 0.000 1.037 223 T CA 1.309 63.471 62.100 0.102 0.000 1.144 223 T CB -0.651 68.315 68.868 0.163 0.000 0.864 223 T HN 0.626 nan 8.240 nan 0.000 0.444 224 V N 1.094 121.018 119.914 0.017 0.000 2.427 224 V HA 0.537 4.665 4.120 0.013 0.000 0.286 224 V C -0.554 175.526 176.094 -0.023 0.000 1.034 224 V CA -1.065 61.224 62.300 -0.019 0.000 0.893 224 V CB 1.610 33.387 31.823 -0.077 0.000 0.982 224 V HN 0.327 nan 8.190 nan 0.000 0.452 225 E N 7.961 128.154 120.200 -0.012 0.000 2.121 225 E HA 0.516 4.874 4.350 0.013 0.000 0.255 225 E C -2.737 173.870 176.600 0.013 0.000 0.906 225 E CA -2.372 54.023 56.400 -0.009 0.000 0.745 225 E CB 1.748 31.427 29.700 -0.034 0.000 1.155 225 E HN 0.710 nan 8.360 nan 0.000 0.424 226 P HA 0.154 nan 4.420 nan 0.000 0.286 226 P C 0.325 177.697 177.300 0.120 0.000 1.269 226 P CA -0.191 62.984 63.100 0.124 0.000 0.787 226 P CB 0.842 32.694 31.700 0.254 0.000 0.920 227 I N -0.977 119.656 120.570 0.106 0.000 4.240 227 I HA 0.434 4.612 4.170 0.013 0.000 0.331 227 I C 0.693 176.853 176.117 0.072 0.000 1.381 227 I CA -0.297 61.044 61.300 0.068 0.000 1.136 227 I CB 0.062 38.079 38.000 0.027 0.000 1.137 227 I HN 0.495 nan 8.210 nan 0.000 0.411 228 G N 2.392 111.248 108.800 0.094 0.000 2.750 228 G HA2 -0.300 3.668 3.960 0.013 0.000 0.228 228 G HA3 -0.300 3.668 3.960 0.013 0.000 0.228 228 G C -0.423 174.514 174.900 0.061 0.000 1.367 228 G CA 0.058 45.198 45.100 0.068 0.000 0.871 228 G HN 0.655 nan 8.290 nan 0.000 0.560 229 E N -0.579 119.650 120.200 0.047 0.000 2.417 229 E HA 0.370 4.728 4.350 0.013 0.000 0.261 229 E C 0.957 177.601 176.600 0.073 0.000 1.000 229 E CA 0.117 56.551 56.400 0.057 0.000 0.919 229 E CB 0.458 30.191 29.700 0.055 0.000 0.955 229 E HN 1.237 nan 8.360 nan 0.000 0.455 230 V N 1.494 121.460 119.914 0.086 0.000 2.881 230 V HA 1.000 5.128 4.120 0.013 0.000 0.316 230 V C 0.278 176.439 176.094 0.112 0.000 1.070 230 V CA -0.017 62.335 62.300 0.086 0.000 0.976 230 V CB 1.725 33.593 31.823 0.074 0.000 1.038 230 V HN 0.714 nan 8.190 nan 0.000 0.446 231 G N -0.520 108.344 108.800 0.107 0.000 2.600 231 G HA2 0.776 4.744 3.960 0.013 0.000 0.293 231 G HA3 0.776 4.744 3.960 0.013 0.000 0.293 231 G C 0.006 174.973 174.900 0.111 0.000 1.408 231 G CA 0.076 45.257 45.100 0.135 0.000 0.782 231 G HN 2.211 nan 8.290 nan 0.000 0.482 232 G N -0.340 108.537 108.800 0.127 0.000 2.539 232 G HA2 -0.193 3.775 3.960 0.013 0.000 0.256 232 G HA3 -0.193 3.775 3.960 0.013 0.000 0.256 232 G C 0.879 175.823 174.900 0.073 0.000 1.233 232 G CA 0.744 45.897 45.100 0.089 0.000 0.936 232 G HN 0.847 nan 8.290 nan 0.000 0.571 233 E N 0.193 120.424 120.200 0.052 0.000 2.150 233 E HA -0.071 4.287 4.350 0.013 0.000 0.193 233 E C 2.500 179.130 176.600 0.051 0.000 0.985 233 E CA 1.055 57.481 56.400 0.044 0.000 0.814 233 E CB -0.126 29.594 29.700 0.034 0.000 0.752 233 E HN 0.521 nan 8.360 nan 0.000 0.466 234 R N 0.999 121.531 120.500 0.053 0.000 2.070 234 R HA -0.095 4.253 4.340 0.013 0.000 0.232 234 R C 2.524 178.864 176.300 0.067 0.000 1.138 234 R CA 1.527 57.659 56.100 0.054 0.000 0.936 234 R CB -0.219 30.109 30.300 0.046 0.000 0.839 234 R HN 0.016 nan 8.270 nan 0.000 0.429 235 R N 0.651 121.196 120.500 0.075 0.000 2.154 235 R HA -0.174 4.173 4.340 0.013 0.000 0.248 235 R C 2.136 178.484 176.300 0.079 0.000 1.155 235 R CA 1.565 57.714 56.100 0.082 0.000 0.979 235 R CB -0.240 30.122 30.300 0.103 0.000 0.869 235 R HN 0.283 nan 8.270 nan 0.000 0.452 236 L N -0.274 120.994 121.223 0.075 0.000 2.131 236 L HA -0.082 4.266 4.340 0.013 0.000 0.206 236 L C 1.656 178.574 176.870 0.081 0.000 1.087 236 L CA 0.946 55.835 54.840 0.081 0.000 0.767 236 L CB -0.329 41.759 42.059 0.048 0.000 0.917 236 L HN 0.135 nan 8.230 nan 0.000 0.441 237 D N 0.059 120.506 120.400 0.078 0.000 2.224 237 D HA -0.077 4.570 4.640 0.013 0.000 0.205 237 D C 2.354 178.737 176.300 0.138 0.000 0.965 237 D CA 0.829 54.884 54.000 0.090 0.000 0.852 237 D CB 0.134 40.983 40.800 0.081 0.000 0.947 237 D HN 0.203 nan 8.370 nan 0.000 0.494 238 L N -0.277 121.032 121.223 0.144 0.000 2.095 238 L HA -0.042 4.305 4.340 0.013 0.000 0.204 238 L C 2.204 179.193 176.870 0.199 0.000 1.080 238 L CA 0.480 55.459 54.840 0.231 0.000 0.759 238 L CB -0.188 41.968 42.059 0.161 0.000 0.914 238 L HN 0.042 nan 8.230 nan 0.000 0.439 239 L N -0.256 121.025 121.223 0.097 0.000 2.046 239 L HA -0.173 4.175 4.340 0.013 0.000 0.208 239 L C 2.627 179.498 176.870 0.001 0.000 1.077 239 L CA 1.415 56.269 54.840 0.024 0.000 0.747 239 L CB -0.603 41.437 42.059 -0.031 0.000 0.896 239 L HN 0.209 nan 8.230 nan 0.000 0.432 240 A N -1.027 121.810 122.820 0.028 0.000 2.132 240 A HA -0.040 4.288 4.320 0.013 0.000 0.213 240 A C 2.319 179.896 177.584 -0.012 0.000 1.154 240 A CA 1.024 53.062 52.037 0.001 0.000 0.753 240 A CB -0.285 18.727 19.000 0.019 0.000 0.826 240 A HN 0.446 nan 8.150 nan 0.000 0.469 241 S N -0.690 115.024 115.700 0.024 0.000 2.535 241 S HA 0.532 5.009 4.470 0.013 0.000 0.214 241 S C 0.906 175.353 174.600 -0.255 0.000 0.980 241 S CA 0.368 58.569 58.200 0.002 0.000 0.907 241 S CB -0.336 62.963 63.200 0.165 0.000 0.790 241 S HN 0.726 nan 8.310 nan 0.000 0.510 242 A N 1.413 123.999 122.820 -0.391 0.000 2.388 242 A HA 0.450 4.778 4.320 0.013 0.000 0.257 242 A C 0.839 178.145 177.584 -0.464 0.000 1.095 242 A CA -0.120 51.376 52.037 -0.902 0.000 0.791 242 A CB -0.110 18.602 19.000 -0.480 0.000 1.029 242 A HN 0.561 nan 8.150 nan 0.000 0.489 243 H N 1.462 120.204 119.070 -0.547 0.000 2.353 243 H HA 0.237 4.800 4.556 0.013 0.000 0.300 243 H C 0.634 175.862 175.328 -0.168 0.000 1.090 243 H CA 2.185 58.074 56.048 -0.266 0.000 1.327 243 H CB 0.135 29.779 29.762 -0.197 0.000 1.383 243 H HN 0.906 nan 8.280 nan 0.000 0.508 244 A N -0.600 122.154 122.820 -0.111 0.000 2.604 244 A HA 0.542 4.869 4.320 0.013 0.000 0.295 244 A C -1.527 176.033 177.584 -0.039 0.000 1.067 244 A CA -0.594 51.387 52.037 -0.093 0.000 0.683 244 A CB 1.290 20.268 19.000 -0.036 0.000 1.281 244 A HN 0.062 nan 8.150 nan 0.000 0.407 245 V N 1.722 121.605 119.914 -0.051 0.000 2.435 245 V HA 0.459 4.587 4.120 0.013 0.000 0.290 245 V C -0.464 175.610 176.094 -0.033 0.000 1.030 245 V CA -0.304 61.978 62.300 -0.030 0.000 0.881 245 V CB 1.295 33.077 31.823 -0.069 0.000 0.983 245 V HN 0.662 nan 8.190 nan 0.000 0.445 246 L N 4.611 125.846 121.223 0.019 0.000 2.280 246 L HA 0.693 5.041 4.340 0.013 0.000 0.287 246 L C 0.369 177.275 176.870 0.060 0.000 1.023 246 L CA -0.450 54.396 54.840 0.010 0.000 0.819 246 L CB 1.453 43.546 42.059 0.056 0.000 1.212 246 L HN 0.699 nan 8.230 nan 0.000 0.420 247 A N 5.525 128.345 122.820 -0.000 0.000 2.937 247 A HA 0.501 4.828 4.320 0.013 0.000 0.338 247 A C 0.386 178.020 177.584 0.085 0.000 1.273 247 A CA -0.449 51.608 52.037 0.033 0.000 0.937 247 A CB 0.097 19.082 19.000 -0.025 0.000 1.133 247 A HN 0.667 nan 8.150 nan 0.000 0.491 248 M N 1.476 121.180 119.600 0.172 0.000 3.242 248 M HA 0.181 4.668 4.480 0.013 0.000 0.250 248 M C 0.328 176.771 176.300 0.239 0.000 1.239 248 M CA 0.087 55.486 55.300 0.165 0.000 1.205 248 M CB -1.034 31.656 32.600 0.150 0.000 1.189 248 M HN 0.428 nan 8.290 nan 0.000 0.531 249 S N 2.106 117.969 115.700 0.271 0.000 2.552 249 S HA 0.152 4.630 4.470 0.013 0.000 0.289 249 S C 0.585 175.455 174.600 0.449 0.000 1.304 249 S CA 0.047 58.468 58.200 0.368 0.000 1.063 249 S CB 0.592 64.079 63.200 0.477 0.000 0.848 249 S HN 0.385 nan 8.310 nan 0.000 0.499 250 Q N 1.052 121.080 119.800 0.380 0.000 2.301 250 Q HA 0.513 4.861 4.340 0.013 0.000 0.267 250 Q C -0.549 175.540 176.000 0.148 0.000 1.035 250 Q CA -0.756 55.186 55.803 0.233 0.000 0.856 250 Q CB 1.790 30.588 28.738 0.101 0.000 1.337 250 Q HN 0.690 nan 8.270 nan 0.000 0.450 251 A N 1.750 124.399 122.820 -0.286 0.000 3.056 251 A HA 0.421 4.749 4.320 0.013 0.000 0.274 251 A C 0.263 177.797 177.584 -0.083 0.000 1.661 251 A CA -0.419 51.525 52.037 -0.155 0.000 1.363 251 A CB -0.825 17.965 19.000 -0.349 0.000 1.139 251 A HN 0.407 nan 8.150 nan 0.000 0.598 252 V N -1.341 118.601 119.914 0.048 0.000 2.769 252 V HA 0.591 4.718 4.120 0.013 0.000 0.312 252 V C 0.336 176.477 176.094 0.078 0.000 1.058 252 V CA -0.689 61.628 62.300 0.029 0.000 0.952 252 V CB 0.978 32.800 31.823 -0.001 0.000 1.019 252 V HN 0.363 nan 8.190 nan 0.000 0.445 253 T N 3.898 118.473 114.554 0.035 0.000 2.666 253 T HA 0.216 4.574 4.350 0.013 0.000 0.265 253 T C 0.902 175.611 174.700 0.015 0.000 1.009 253 T CA 0.987 63.108 62.100 0.035 0.000 1.238 253 T CB -0.703 68.167 68.868 0.004 0.000 0.969 253 T HN 1.354 nan 8.240 nan 0.000 0.515 254 G N 4.886 113.738 108.800 0.086 0.000 2.771 254 G HA2 0.162 4.129 3.960 0.013 0.000 0.242 254 G HA3 0.162 4.129 3.960 0.013 0.000 0.242 254 G C -1.080 173.685 174.900 -0.225 0.000 1.233 254 G CA -1.240 43.892 45.100 0.053 0.000 0.858 254 G HN 0.409 nan 8.290 nan 0.000 0.591 255 P HA -0.009 nan 4.420 nan 0.000 0.218 255 P C 0.323 176.917 177.300 -1.177 0.000 1.149 255 P CA 1.010 63.498 63.100 -1.021 0.000 0.817 255 P CB 0.233 30.972 31.700 -1.601 0.000 0.785 259 I N 2.143 122.788 120.570 0.125 0.000 3.435 259 I HA -0.175 4.003 4.170 0.013 0.000 0.354 259 I C 0.963 177.211 176.117 0.218 0.000 1.211 259 I CA 0.332 61.726 61.300 0.157 0.000 1.512 259 I CB 0.444 38.520 38.000 0.127 0.000 1.295 259 I HN 0.560 nan 8.210 nan 0.000 0.472 260 W N 7.941 129.264 121.300 0.037 0.000 2.417 260 W HA 0.179 4.846 4.660 0.011 0.000 0.332 260 W C -0.342 176.220 176.519 0.071 0.000 1.413 260 W CA -0.394 56.982 57.345 0.051 0.000 1.299 260 W CB 1.033 30.528 29.460 0.058 0.000 1.304 260 W HN 0.588 nan 8.180 nan 0.000 0.565 261 C N 7.787 126.691 119.300 -0.661 0.000 2.653 261 C HA 0.158 4.626 4.460 0.013 0.000 0.291 261 C C -0.001 174.504 174.990 -0.810 0.000 1.064 261 C CA -0.736 57.942 59.018 -0.567 0.000 1.469 261 C CB -0.460 27.055 27.740 -0.376 0.000 1.861 261 C HN 0.691 nan 8.230 nan 0.000 0.434 262 E N 5.809 125.545 120.200 -0.773 0.000 2.924 262 E HA 0.011 4.369 4.350 0.013 0.000 0.236 262 E C -1.562 174.871 176.600 -0.279 0.000 1.028 262 E CA -0.363 55.761 56.400 -0.460 0.000 0.952 262 E CB 0.763 30.447 29.700 -0.028 0.000 0.918 262 E HN 0.539 nan 8.360 nan 0.000 0.536 263 P HA -0.138 nan 4.420 nan 0.000 0.213 263 P C 0.703 177.961 177.300 -0.070 0.000 1.176 263 P CA 2.189 65.215 63.100 -0.124 0.000 0.919 263 P CB 0.255 31.884 31.700 -0.119 0.000 0.791 264 G N -3.891 104.870 108.800 -0.064 0.000 3.102 264 G HA2 0.378 4.346 3.960 0.013 0.000 0.204 264 G HA3 0.378 4.346 3.960 0.013 0.000 0.204 264 G C -0.148 174.673 174.900 -0.131 0.000 1.155 264 G CA 0.510 45.559 45.100 -0.085 0.000 0.931 264 G HN 0.355 nan 8.290 nan 0.000 0.691 265 A N 0.279 123.053 122.820 -0.076 0.000 1.936 265 A HA -0.140 4.188 4.320 0.013 0.000 0.254 265 A C 1.357 178.849 177.584 -0.153 0.000 1.352 265 A CA 1.455 53.446 52.037 -0.077 0.000 0.724 265 A CB -2.181 16.767 19.000 -0.086 0.000 1.196 265 A HN 0.647 nan 8.150 nan 0.000 0.283 266 T N 0.665 115.141 114.554 -0.129 0.000 2.788 266 T HA -0.096 4.262 4.350 0.013 0.000 0.268 266 T C 1.866 176.433 174.700 -0.222 0.000 1.044 266 T CA 1.978 63.975 62.100 -0.171 0.000 1.139 266 T CB -0.170 68.622 68.868 -0.126 0.000 0.867 266 T HN 1.340 nan 8.240 nan 0.000 0.454 267 V N 1.261 121.056 119.914 -0.198 0.000 2.867 267 V HA -0.096 4.032 4.120 0.013 0.000 0.260 267 V C 2.320 178.275 176.094 -0.232 0.000 1.099 267 V CA 1.373 63.537 62.300 -0.226 0.000 1.122 267 V CB -0.391 31.311 31.823 -0.202 0.000 0.708 267 V HN 0.412 nan 8.190 nan 0.000 0.490 268 V N 0.819 120.591 119.914 -0.236 0.000 2.427 268 V HA -0.181 3.946 4.120 0.013 0.000 0.248 268 V C 2.628 178.603 176.094 -0.197 0.000 1.051 268 V CA 2.284 64.449 62.300 -0.225 0.000 1.048 268 V CB -0.673 30.980 31.823 -0.282 0.000 0.666 268 V HN 0.818 nan 8.190 nan 0.000 0.456 269 S N -0.457 115.079 115.700 -0.273 0.000 2.446 269 S HA -0.076 4.402 4.470 0.013 0.000 0.225 269 S C 1.714 176.171 174.600 -0.239 0.000 1.016 269 S CA 0.796 58.946 58.200 -0.082 0.000 0.943 269 S CB -0.265 62.913 63.200 -0.036 0.000 0.786 269 S HN 0.689 nan 8.310 nan 0.000 0.508 270 E N 2.134 122.075 120.200 -0.432 0.000 2.077 270 E HA -0.038 4.320 4.350 0.013 0.000 0.193 270 E C 2.448 178.765 176.600 -0.472 0.000 0.989 270 E CA 1.032 56.987 56.400 -0.742 0.000 0.800 270 E CB -0.456 28.801 29.700 -0.738 0.000 0.746 270 E HN 0.667 nan 8.360 nan 0.000 0.452 271 A N 1.780 124.431 122.820 -0.281 0.000 1.851 271 A HA -0.173 4.155 4.320 0.013 0.000 0.216 271 A C 2.432 179.935 177.584 -0.135 0.000 1.195 271 A CA 2.056 53.988 52.037 -0.176 0.000 0.622 271 A CB -0.827 18.094 19.000 -0.131 0.000 0.831 271 A HN 0.301 nan 8.150 nan 0.000 0.444 272 A N -1.259 121.511 122.820 -0.082 0.000 1.929 272 A HA 0.076 4.403 4.320 0.013 0.000 0.216 272 A C 2.251 179.805 177.584 -0.050 0.000 1.176 272 A CA 1.545 53.566 52.037 -0.027 0.000 0.628 272 A CB -0.904 18.151 19.000 0.091 0.000 0.816 272 A HN 0.613 nan 8.150 nan 0.000 0.444 273 V N 0.126 119.991 119.914 -0.081 0.000 2.759 273 V HA -0.120 4.007 4.120 0.013 0.000 0.256 273 V C 2.182 178.236 176.094 -0.067 0.000 1.080 273 V CA 2.195 64.453 62.300 -0.070 0.000 1.101 273 V CB -0.267 31.509 31.823 -0.079 0.000 0.698 273 V HN 0.533 nan 8.190 nan 0.000 0.477 274 S N 0.129 115.761 115.700 -0.113 0.000 2.607 274 S HA 0.205 4.682 4.470 0.013 0.000 0.224 274 S C 1.340 175.909 174.600 -0.051 0.000 0.969 274 S CA 0.683 58.847 58.200 -0.059 0.000 0.927 274 S CB 0.144 63.299 63.200 -0.076 0.000 0.772 274 S HN 1.052 nan 8.310 nan 0.000 0.533 275 G N 1.732 110.495 108.800 -0.061 0.000 2.212 275 G HA2 -0.214 3.754 3.960 0.013 0.000 0.255 275 G HA3 -0.214 3.754 3.960 0.013 0.000 0.255 275 G C -0.085 174.765 174.900 -0.083 0.000 1.062 275 G CA 0.167 45.230 45.100 -0.062 0.000 0.815 275 G HN 0.426 nan 8.290 nan 0.000 0.497 276 T N 2.135 116.633 114.554 -0.094 0.000 2.881 276 T HA 0.627 4.985 4.350 0.013 0.000 0.291 276 T C -2.420 172.216 174.700 -0.107 0.000 0.990 276 T CA -0.873 61.156 62.100 -0.118 0.000 0.976 276 T CB 3.338 72.134 68.868 -0.120 0.000 0.970 276 T HN 0.183 nan 8.240 nan 0.000 0.438 277 P HA 0.473 nan 4.420 nan 0.000 0.278 277 P C -1.055 176.190 177.300 -0.092 0.000 1.258 277 P CA -0.522 62.521 63.100 -0.096 0.000 0.811 277 P CB 0.994 32.625 31.700 -0.115 0.000 1.063 278 V N 1.555 121.426 119.914 -0.071 0.000 2.448 278 V HA 0.236 4.364 4.120 0.013 0.000 0.295 278 V C 0.246 176.280 176.094 -0.101 0.000 1.025 278 V CA -0.799 61.453 62.300 -0.079 0.000 0.859 278 V CB 1.915 33.700 31.823 -0.064 0.000 0.988 278 V HN 0.241 nan 8.190 nan 0.000 0.431 279 V N 4.248 124.074 119.914 -0.147 0.000 2.407 279 V HA 0.897 5.024 4.120 0.013 0.000 0.278 279 V C 0.728 176.677 176.094 -0.241 0.000 1.037 279 V CA 0.294 62.442 62.300 -0.253 0.000 0.900 279 V CB 1.021 32.553 31.823 -0.486 0.000 0.983 279 V HN 1.054 nan 8.190 nan 0.000 0.459 280 G N 3.014 111.696 108.800 -0.197 0.000 2.827 280 G HA2 0.739 4.706 3.960 0.013 0.000 0.296 280 G HA3 0.739 4.706 3.960 0.013 0.000 0.296 280 G C -0.399 174.428 174.900 -0.122 0.000 1.362 280 G CA 0.091 45.115 45.100 -0.128 0.000 0.809 280 G HN 0.730 nan 8.290 nan 0.000 0.522 281 T N -3.210 111.302 114.554 -0.069 0.000 2.892 281 T HA 0.559 4.917 4.350 0.013 0.000 0.280 281 T C 1.224 175.838 174.700 -0.143 0.000 1.004 281 T CA 0.301 62.318 62.100 -0.138 0.000 0.950 281 T CB 1.483 70.259 68.868 -0.154 0.000 1.309 281 T HN 1.198 nan 8.240 nan 0.000 0.592 282 G N 0.124 108.775 108.800 -0.249 0.000 3.448 282 G HA2 0.116 4.084 3.960 0.013 0.000 0.261 282 G HA3 0.116 4.084 3.960 0.013 0.000 0.261 282 G C 0.387 175.264 174.900 -0.038 0.000 1.173 282 G CA -0.530 44.489 45.100 -0.135 0.000 0.835 282 G HN 0.784 nan 8.290 nan 0.000 0.534 283 N N 1.127 119.858 118.700 0.051 0.000 2.475 283 N HA 0.276 5.024 4.740 0.013 0.000 0.267 283 N C 1.493 177.021 175.510 0.030 0.000 1.169 283 N CA 0.924 54.086 53.050 0.187 0.000 0.947 283 N CB 0.873 39.588 38.487 0.380 0.000 1.061 283 N HN 0.225 nan 8.380 nan 0.000 0.466 284 G N 3.348 112.111 108.800 -0.062 0.000 2.690 284 G HA2 -0.454 3.514 3.960 0.013 0.000 0.334 284 G HA3 -0.454 3.514 3.960 0.013 0.000 0.334 284 G C 1.412 176.249 174.900 -0.106 0.000 1.250 284 G CA 1.041 46.045 45.100 -0.160 0.000 0.994 284 G HN 0.942 nan 8.290 nan 0.000 0.549 285 C N 1.198 120.437 119.300 -0.103 0.000 2.466 285 C HA 0.470 4.938 4.460 0.013 0.000 0.283 285 C C 2.839 177.787 174.990 -0.069 0.000 1.472 285 C CA 1.103 60.072 59.018 -0.083 0.000 1.765 285 C CB -1.714 25.968 27.740 -0.097 0.000 1.724 285 C HN 0.517 nan 8.230 nan 0.000 0.560 286 L N 1.291 122.484 121.223 -0.050 0.000 2.156 286 L HA -0.003 4.345 4.340 0.013 0.000 0.208 286 L C 3.153 180.003 176.870 -0.033 0.000 1.095 286 L CA 1.320 56.136 54.840 -0.040 0.000 0.770 286 L CB -0.743 41.306 42.059 -0.016 0.000 0.914 286 L HN 0.399 nan 8.230 nan 0.000 0.439 287 A N 0.119 122.919 122.820 -0.032 0.000 2.024 287 A HA -0.217 4.111 4.320 0.013 0.000 0.220 287 A C 2.062 179.643 177.584 -0.006 0.000 1.164 287 A CA 1.756 53.778 52.037 -0.025 0.000 0.643 287 A CB -0.295 18.691 19.000 -0.024 0.000 0.806 287 A HN 0.512 nan 8.150 nan 0.000 0.451 288 E N -1.170 119.030 120.200 -0.001 0.000 2.415 288 E HA 0.148 4.506 4.350 0.013 0.000 0.197 288 E C 1.695 178.345 176.600 0.083 0.000 1.007 288 E CA 0.789 57.206 56.400 0.029 0.000 0.890 288 E CB 0.147 29.858 29.700 0.018 0.000 0.891 288 E HN 0.894 nan 8.360 nan 0.000 0.496 289 I N -3.855 116.757 120.570 0.070 0.000 4.530 289 I HA 0.117 4.295 4.170 0.013 0.000 0.318 289 I C 1.797 178.026 176.117 0.187 0.000 1.257 289 I CA 0.024 61.434 61.300 0.184 0.000 1.301 289 I CB 0.145 38.098 38.000 -0.078 0.000 1.297 289 I HN -0.194 nan 8.210 nan 0.000 0.451 290 V N 2.971 122.919 119.914 0.057 0.000 2.343 290 V HA -0.069 4.058 4.120 0.013 0.000 0.247 290 V C -0.211 175.909 176.094 0.045 0.000 1.051 290 V CA 2.506 64.827 62.300 0.035 0.000 1.036 290 V CB -1.733 30.075 31.823 -0.024 0.000 0.654 290 V HN 0.303 nan 8.190 nan 0.000 0.451 291 P HA -0.135 nan 4.420 nan 0.000 0.217 291 P C 1.809 179.124 177.300 0.025 0.000 1.148 291 P CA 1.800 64.912 63.100 0.020 0.000 0.834 291 P CB -0.114 31.596 31.700 0.016 0.000 0.783 292 S N -1.198 114.539 115.700 0.061 0.000 2.453 292 S HA -0.039 4.439 4.470 0.013 0.000 0.231 292 S C 1.427 176.025 174.600 -0.004 0.000 1.005 292 S CA 1.304 59.513 58.200 0.014 0.000 0.949 292 S CB -0.549 62.647 63.200 -0.007 0.000 0.774 292 S HN 0.166 nan 8.310 nan 0.000 0.510 293 V N -2.692 117.253 119.914 0.051 0.000 3.111 293 V HA 0.797 4.925 4.120 0.013 0.000 0.343 293 V C 0.354 176.447 176.094 -0.002 0.000 1.417 293 V CA -0.007 62.311 62.300 0.031 0.000 1.142 293 V CB -0.058 31.835 31.823 0.116 0.000 1.114 293 V HN 0.380 nan 8.190 nan 0.000 0.520 294 G N 0.062 108.855 108.800 -0.012 0.000 2.404 294 G HA2 0.395 4.363 3.960 0.013 0.000 0.253 294 G HA3 0.395 4.363 3.960 0.013 0.000 0.253 294 G C -1.792 173.089 174.900 -0.032 0.000 1.253 294 G CA -0.046 45.034 45.100 -0.033 0.000 0.917 294 G HN 0.356 nan 8.290 nan 0.000 0.480 295 E N -0.918 119.252 120.200 -0.050 0.000 2.292 295 E HA 0.565 4.922 4.350 0.013 0.000 0.272 295 E C -1.169 175.386 176.600 -0.076 0.000 0.881 295 E CA -0.654 55.718 56.400 -0.047 0.000 0.754 295 E CB 2.836 32.516 29.700 -0.033 0.000 1.201 295 E HN 0.351 nan 8.360 nan 0.000 0.425 296 V N 4.140 124.017 119.914 -0.062 0.000 2.546 296 V HA 0.296 4.424 4.120 0.013 0.000 0.284 296 V C 0.320 176.368 176.094 -0.076 0.000 1.050 296 V CA -0.262 61.989 62.300 -0.081 0.000 0.981 296 V CB 1.138 32.920 31.823 -0.068 0.000 0.990 296 V HN 0.505 nan 8.190 nan 0.000 0.474 297 V N 2.595 122.451 119.914 -0.096 0.000 3.181 297 V HA 0.975 5.103 4.120 0.013 0.000 0.314 297 V C 0.564 176.644 176.094 -0.022 0.000 1.173 297 V CA -0.430 61.856 62.300 -0.022 0.000 1.052 297 V CB 1.360 33.169 31.823 -0.023 0.000 1.123 297 V HN 0.862 nan 8.190 nan 0.000 0.454 298 G N -0.931 107.924 108.800 0.092 0.000 2.634 298 G HA2 0.409 4.377 3.960 0.013 0.000 0.255 298 G HA3 0.409 4.377 3.960 0.013 0.000 0.255 298 G C -0.931 173.994 174.900 0.041 0.000 1.205 298 G CA -0.203 44.909 45.100 0.020 0.000 0.884 298 G HN 0.639 nan 8.290 nan 0.000 0.549 299 Y N -0.042 120.308 120.300 0.083 0.000 2.299 299 Y HA 0.481 5.036 4.550 0.010 0.000 0.335 299 Y C 1.174 177.064 175.900 -0.016 0.000 1.287 299 Y CA 0.653 58.794 58.100 0.069 0.000 1.424 299 Y CB 0.916 39.412 38.460 0.060 0.000 1.326 299 Y HN 1.187 nan 8.280 nan 0.000 0.567 300 G N -0.035 108.865 108.800 0.167 0.000 2.710 300 G HA2 -0.136 3.831 3.960 0.013 0.000 0.668 300 G HA3 -0.136 3.831 3.960 0.013 0.000 0.668 300 G C 0.237 175.010 174.900 -0.211 0.000 1.320 300 G CA -0.290 44.799 45.100 -0.018 0.000 0.860 300 G HN 1.176 nan 8.290 nan 0.000 0.538 301 T N -3.021 111.410 114.554 -0.204 0.000 3.134 301 T HA 0.379 4.737 4.350 0.013 0.000 0.260 301 T C 0.114 174.627 174.700 -0.311 0.000 1.027 301 T CA 0.844 62.832 62.100 -0.188 0.000 0.913 301 T CB 0.382 69.308 68.868 0.097 0.000 1.046 301 T HN 0.399 nan 8.240 nan 0.000 0.553 302 D N 1.988 122.097 120.400 -0.484 0.000 2.638 302 D HA 0.318 4.966 4.640 0.013 0.000 0.245 302 D C -1.115 175.032 176.300 -0.254 0.000 1.176 302 D CA -0.356 53.500 54.000 -0.239 0.000 0.996 302 D CB -0.104 40.628 40.800 -0.113 0.000 1.012 302 D HN 0.372 nan 8.370 nan 0.000 0.515 303 F N 0.913 120.930 119.950 0.111 0.000 2.415 303 F HA 0.471 5.007 4.527 0.015 0.000 0.348 303 F C 0.900 176.729 175.800 0.049 0.000 1.119 303 F CA -1.280 56.780 58.000 0.099 0.000 1.069 303 F CB 1.232 40.315 39.000 0.138 0.000 1.124 303 F HN 0.044 nan 8.300 nan 0.000 0.472 304 A N 5.692 128.638 122.820 0.210 0.000 2.404 304 A HA 0.389 4.717 4.320 0.013 0.000 0.273 304 A C -1.640 175.981 177.584 0.062 0.000 1.144 304 A CA -1.241 50.862 52.037 0.110 0.000 0.806 304 A CB 0.120 19.169 19.000 0.081 0.000 1.080 304 A HN 0.583 nan 8.150 nan 0.000 0.509 305 P HA -0.256 nan 4.420 nan 0.000 0.218 305 P C 0.514 177.775 177.300 -0.065 0.000 1.165 305 P CA 2.163 65.225 63.100 -0.063 0.000 0.922 305 P CB 0.043 31.704 31.700 -0.065 0.000 0.794 306 D N -0.788 119.594 120.400 -0.030 0.000 2.123 306 D HA -0.186 4.462 4.640 0.013 0.000 0.196 306 D C 1.924 178.220 176.300 -0.007 0.000 0.992 306 D CA 1.181 55.168 54.000 -0.021 0.000 0.833 306 D CB -0.845 39.951 40.800 -0.006 0.000 0.954 306 D HN 0.340 nan 8.370 nan 0.000 0.455 307 E N -0.229 119.982 120.200 0.019 0.000 2.204 307 E HA -0.083 4.275 4.350 0.013 0.000 0.194 307 E C 1.890 178.523 176.600 0.055 0.000 0.989 307 E CA 0.870 57.300 56.400 0.049 0.000 0.824 307 E CB 0.031 29.782 29.700 0.085 0.000 0.756 307 E HN 0.317 nan 8.360 nan 0.000 0.477 308 A N 0.652 123.470 122.820 -0.003 0.000 1.861 308 A HA -0.039 4.289 4.320 0.013 0.000 0.212 308 A C 2.006 179.531 177.584 -0.098 0.000 1.199 308 A CA 0.783 52.765 52.037 -0.092 0.000 0.613 308 A CB -0.244 18.488 19.000 -0.446 0.000 0.846 308 A HN 0.076 nan 8.150 nan 0.000 0.446 309 R N -0.601 119.821 120.500 -0.129 0.000 2.133 309 R HA -0.164 4.184 4.340 0.013 0.000 0.247 309 R C 2.492 178.787 176.300 -0.008 0.000 1.151 309 R CA 1.667 57.723 56.100 -0.074 0.000 0.971 309 R CB -0.349 29.905 30.300 -0.078 0.000 0.866 309 R HN 0.433 nan 8.270 nan 0.000 0.447 310 R N 0.120 120.622 120.500 0.004 0.000 2.073 310 R HA -0.119 4.229 4.340 0.013 0.000 0.234 310 R C 2.051 178.376 176.300 0.042 0.000 1.134 310 R CA 2.021 58.134 56.100 0.021 0.000 0.952 310 R CB -0.366 29.948 30.300 0.023 0.000 0.850 310 R HN 0.231 nan 8.270 nan 0.000 0.433 311 T N 2.306 116.901 114.554 0.069 0.000 2.607 311 T HA -0.197 4.161 4.350 0.013 0.000 0.267 311 T C 1.813 176.569 174.700 0.093 0.000 1.049 311 T CA 1.249 63.405 62.100 0.094 0.000 1.162 311 T CB -0.325 68.647 68.868 0.173 0.000 0.863 311 T HN 0.130 nan 8.240 nan 0.000 0.424 312 L N 0.754 122.056 121.223 0.132 0.000 1.997 312 L HA -0.217 4.131 4.340 0.013 0.000 0.216 312 L C 2.921 179.849 176.870 0.098 0.000 1.074 312 L CA 2.327 57.251 54.840 0.139 0.000 0.763 312 L CB -1.306 40.828 42.059 0.125 0.000 0.890 312 L HN 0.325 nan 8.230 nan 0.000 0.434 313 A N -0.594 122.268 122.820 0.070 0.000 1.933 313 A HA -0.124 4.204 4.320 0.013 0.000 0.218 313 A C 2.074 179.675 177.584 0.029 0.000 1.175 313 A CA 1.613 53.681 52.037 0.052 0.000 0.628 313 A CB -0.961 18.057 19.000 0.030 0.000 0.814 313 A HN 0.515 nan 8.150 nan 0.000 0.444 314 G N -0.881 107.932 108.800 0.022 0.000 3.181 314 G HA2 0.377 4.345 3.960 0.013 0.000 0.219 314 G HA3 0.377 4.345 3.960 0.013 0.000 0.219 314 G C 0.368 175.264 174.900 -0.008 0.000 1.182 314 G CA -0.427 44.677 45.100 0.006 0.000 0.791 314 G HN 0.385 nan 8.290 nan 0.000 0.537 315 L N 2.003 123.217 121.223 -0.015 0.000 2.416 315 L HA 0.218 4.565 4.340 0.013 0.000 0.272 315 L C -1.441 175.395 176.870 -0.057 0.000 1.161 315 L CA -1.640 53.174 54.840 -0.044 0.000 0.845 315 L CB 0.568 42.583 42.059 -0.073 0.000 1.119 315 L HN 0.024 nan 8.230 nan 0.000 0.464 316 P HA 0.044 nan 4.420 nan 0.000 0.267 316 P C -0.560 176.695 177.300 -0.076 0.000 1.201 316 P CA -0.301 62.764 63.100 -0.058 0.000 0.775 316 P CB 0.557 32.224 31.700 -0.055 0.000 0.854 317 A N 2.141 124.921 122.820 -0.067 0.000 2.313 317 A HA 0.254 4.582 4.320 0.013 0.000 0.261 317 A C 1.831 179.371 177.584 -0.073 0.000 1.090 317 A CA -0.001 51.992 52.037 -0.073 0.000 0.807 317 A CB -0.334 18.634 19.000 -0.053 0.000 1.055 317 A HN 0.511 nan 8.150 nan 0.000 0.492 318 S N 0.428 116.082 115.700 -0.075 0.000 2.378 318 S HA -0.221 4.256 4.470 0.013 0.000 0.229 318 S C 1.482 176.048 174.600 -0.056 0.000 1.052 318 S CA 2.166 60.325 58.200 -0.068 0.000 1.084 318 S CB -0.521 62.644 63.200 -0.059 0.000 0.950 318 S HN 0.803 nan 8.310 nan 0.000 0.440 319 D N 0.647 121.019 120.400 -0.048 0.000 2.123 319 D HA -0.083 4.565 4.640 0.013 0.000 0.196 319 D C 2.118 178.386 176.300 -0.053 0.000 0.992 319 D CA 0.892 54.865 54.000 -0.044 0.000 0.833 319 D CB -0.361 40.417 40.800 -0.037 0.000 0.954 319 D HN 0.288 nan 8.370 nan 0.000 0.455 320 E N 0.318 120.484 120.200 -0.057 0.000 2.106 320 E HA -0.104 4.254 4.350 0.013 0.000 0.192 320 E C 2.401 178.952 176.600 -0.081 0.000 0.984 320 E CA 0.541 56.901 56.400 -0.065 0.000 0.806 320 E CB -0.203 29.461 29.700 -0.060 0.000 0.750 320 E HN 0.372 nan 8.360 nan 0.000 0.458 321 V N -1.001 118.867 119.914 -0.075 0.000 2.649 321 V HA -0.009 4.119 4.120 0.013 0.000 0.248 321 V C 2.441 178.486 176.094 -0.083 0.000 1.054 321 V CA 1.408 63.661 62.300 -0.079 0.000 1.073 321 V CB -0.438 31.351 31.823 -0.057 0.000 0.699 321 V HN -0.002 nan 8.190 nan 0.000 0.463 322 R N 0.930 121.389 120.500 -0.068 0.000 2.082 322 R HA -0.154 4.193 4.340 0.013 0.000 0.234 322 R C 2.629 178.882 176.300 -0.077 0.000 1.136 322 R CA 2.217 58.281 56.100 -0.059 0.000 0.935 322 R CB -0.642 29.633 30.300 -0.042 0.000 0.842 322 R HN 0.543 nan 8.270 nan 0.000 0.430 323 R N -0.116 120.336 120.500 -0.079 0.000 2.162 323 R HA -0.281 4.067 4.340 0.013 0.000 0.245 323 R C 2.099 178.306 176.300 -0.155 0.000 1.129 323 R CA 2.332 58.374 56.100 -0.096 0.000 0.940 323 R CB -0.666 29.583 30.300 -0.085 0.000 0.875 323 R HN 0.405 nan 8.270 nan 0.000 0.437 324 A N 0.412 123.119 122.820 -0.189 0.000 1.873 324 A HA -0.197 4.131 4.320 0.013 0.000 0.218 324 A C 2.434 179.718 177.584 -0.500 0.000 1.193 324 A CA 2.222 54.072 52.037 -0.312 0.000 0.629 324 A CB -1.185 17.648 19.000 -0.277 0.000 0.826 324 A HN 0.646 nan 8.150 nan 0.000 0.447 325 A N -0.703 121.889 122.820 -0.381 0.000 1.884 325 A HA -0.153 4.175 4.320 0.013 0.000 0.219 325 A C 2.282 179.731 177.584 -0.225 0.000 1.197 325 A CA 2.496 54.359 52.037 -0.290 0.000 0.637 325 A CB -1.214 17.778 19.000 -0.014 0.000 0.827 325 A HN 0.569 nan 8.150 nan 0.000 0.450 326 V N -0.352 119.480 119.914 -0.137 0.000 2.323 326 V HA -0.226 3.902 4.120 0.013 0.000 0.244 326 V C 2.572 178.598 176.094 -0.114 0.000 1.041 326 V CA 2.063 64.329 62.300 -0.058 0.000 1.025 326 V CB -0.888 30.925 31.823 -0.015 0.000 0.656 326 V HN 0.512 nan 8.190 nan 0.000 0.451 327 R N -0.334 120.058 120.500 -0.181 0.000 2.117 327 R HA -0.135 4.213 4.340 0.013 0.000 0.243 327 R C 2.162 178.315 176.300 -0.246 0.000 1.143 327 R CA 1.531 57.518 56.100 -0.189 0.000 0.968 327 R CB -0.308 29.871 30.300 -0.202 0.000 0.863 327 R HN 0.444 nan 8.270 nan 0.000 0.444 328 L N -1.927 119.021 121.223 -0.458 0.000 2.269 328 L HA 0.038 4.386 4.340 0.013 0.000 0.200 328 L C 1.188 177.844 176.870 -0.358 0.000 1.069 328 L CA 0.377 54.839 54.840 -0.630 0.000 0.804 328 L CB 0.004 41.224 42.059 -1.399 0.000 0.987 328 L HN 0.286 nan 8.230 nan 0.000 0.468 329 W N 0.738 122.033 121.300 -0.010 0.000 2.599 329 W HA 0.436 5.103 4.660 0.013 0.000 0.396 329 W C 0.641 177.186 176.519 0.043 0.000 0.944 329 W CA -1.013 56.336 57.345 0.006 0.000 2.042 329 W CB -1.098 28.358 29.460 -0.006 0.000 1.184 329 W HN -0.100 nan 8.180 nan 0.000 0.604 330 G N 1.621 110.510 108.800 0.148 0.000 2.432 330 G HA2 -0.054 3.914 3.960 0.013 0.000 0.239 330 G HA3 -0.054 3.914 3.960 0.013 0.000 0.239 330 G C 1.238 176.277 174.900 0.232 0.000 1.291 330 G CA 0.202 45.415 45.100 0.188 0.000 0.863 330 G HN 0.357 nan 8.290 nan 0.000 0.560 331 H N 1.551 120.688 119.070 0.112 0.000 2.352 331 H HA -0.142 4.422 4.556 0.013 0.000 0.299 331 H C 2.143 177.538 175.328 0.111 0.000 1.097 331 H CA 1.752 57.875 56.048 0.126 0.000 1.311 331 H CB -0.985 28.854 29.762 0.127 0.000 1.377 331 H HN 0.221 nan 8.280 nan 0.000 0.504 332 V N 1.562 121.200 119.914 -0.460 0.000 2.261 332 V HA -0.248 3.880 4.120 0.013 0.000 0.246 332 V C 2.769 178.808 176.094 -0.092 0.000 1.047 332 V CA 2.383 64.502 62.300 -0.302 0.000 1.015 332 V CB -1.008 30.618 31.823 -0.328 0.000 0.642 332 V HN 0.500 nan 8.190 nan 0.000 0.446 333 T N 0.643 115.162 114.554 -0.058 0.000 2.652 333 T HA -0.157 4.201 4.350 0.013 0.000 0.267 333 T C 1.887 176.581 174.700 -0.011 0.000 1.039 333 T CA 1.714 63.797 62.100 -0.028 0.000 1.153 333 T CB -0.268 68.590 68.868 -0.017 0.000 0.863 333 T HN 0.190 nan 8.240 nan 0.000 0.428 334 I N 1.516 122.108 120.570 0.037 0.000 2.315 334 I HA -0.038 4.139 4.170 0.013 0.000 0.248 334 I C 2.866 179.035 176.117 0.087 0.000 1.117 334 I CA 0.877 62.203 61.300 0.044 0.000 1.404 334 I CB -1.535 36.546 38.000 0.135 0.000 1.071 334 I HN 0.200 nan 8.210 nan 0.000 0.419 335 A N 0.033 122.934 122.820 0.135 0.000 1.969 335 A HA -0.181 4.147 4.320 0.013 0.000 0.218 335 A C 2.298 179.917 177.584 0.057 0.000 1.169 335 A CA 1.175 53.322 52.037 0.183 0.000 0.635 335 A CB -0.505 18.587 19.000 0.152 0.000 0.810 335 A HN 0.423 nan 8.150 nan 0.000 0.445 336 E N -0.574 119.628 120.200 0.004 0.000 2.208 336 E HA -0.109 4.249 4.350 0.013 0.000 0.193 336 E C 2.213 178.759 176.600 -0.090 0.000 0.988 336 E CA 0.495 56.875 56.400 -0.033 0.000 0.828 336 E CB 0.004 29.690 29.700 -0.023 0.000 0.763 336 E HN 0.560 nan 8.360 nan 0.000 0.478 337 R N -0.869 119.559 120.500 -0.120 0.000 2.093 337 R HA -0.070 4.277 4.340 0.013 0.000 0.224 337 R C 1.985 178.133 176.300 -0.254 0.000 1.101 337 R CA 0.953 56.939 56.100 -0.190 0.000 0.979 337 R CB -0.127 30.032 30.300 -0.236 0.000 0.877 337 R HN 0.277 nan 8.270 nan 0.000 0.441 338 Y N -0.069 120.093 120.300 -0.229 0.000 2.089 338 Y HA -0.297 4.260 4.550 0.013 0.000 0.282 338 Y C 2.550 177.896 175.900 -0.923 0.000 1.139 338 Y CA 1.392 59.220 58.100 -0.454 0.000 1.123 338 Y CB -0.478 37.784 38.460 -0.330 0.000 0.980 338 Y HN -0.069 nan 8.280 nan 0.000 0.493 339 V N 0.450 119.941 119.914 -0.704 0.000 2.380 339 V HA -0.337 3.791 4.120 0.013 0.000 0.251 339 V C 1.951 177.890 176.094 -0.259 0.000 1.063 339 V CA 2.607 64.495 62.300 -0.687 0.000 1.055 339 V CB -0.596 31.003 31.823 -0.373 0.000 0.657 339 V HN 0.620 nan 8.190 nan 0.000 0.455 340 E N -0.943 119.159 120.200 -0.163 0.000 2.130 340 E HA -0.316 4.042 4.350 0.013 0.000 0.196 340 E C 2.222 178.809 176.600 -0.021 0.000 0.998 340 E CA 1.869 58.229 56.400 -0.067 0.000 0.806 340 E CB -0.191 29.466 29.700 -0.072 0.000 0.738 340 E HN 0.689 nan 8.360 nan 0.000 0.459 341 Q N -0.356 119.419 119.800 -0.041 0.000 2.020 341 Q HA -0.140 4.207 4.340 0.013 0.000 0.198 341 Q C 2.094 178.253 176.000 0.265 0.000 0.974 341 Q CA 1.199 57.069 55.803 0.111 0.000 0.829 341 Q CB -0.859 27.964 28.738 0.141 0.000 0.894 341 Q HN 0.435 nan 8.270 nan 0.000 0.433 342 Y N 1.220 121.552 120.300 0.053 0.000 2.003 342 Y HA -0.308 4.249 4.550 0.013 0.000 0.261 342 Y C 2.421 178.339 175.900 0.029 0.000 1.211 342 Y CA 1.624 59.724 58.100 0.000 0.000 1.098 342 Y CB -1.096 37.334 38.460 -0.050 0.000 0.925 342 Y HN 0.189 nan 8.280 nan 0.000 0.498 343 R N -0.356 120.275 120.500 0.218 0.000 2.120 343 R HA -0.122 4.226 4.340 0.013 0.000 0.234 343 R C 2.421 178.791 176.300 0.117 0.000 1.123 343 R CA 1.092 57.274 56.100 0.137 0.000 0.975 343 R CB -0.213 30.149 30.300 0.103 0.000 0.866 343 R HN 0.370 nan 8.270 nan 0.000 0.446 344 R N 0.269 120.850 120.500 0.134 0.000 2.081 344 R HA -0.099 4.249 4.340 0.013 0.000 0.235 344 R C 2.243 178.639 176.300 0.161 0.000 1.131 344 R CA 1.204 57.391 56.100 0.146 0.000 0.960 344 R CB -0.291 30.116 30.300 0.177 0.000 0.856 344 R HN 0.218 nan 8.270 nan 0.000 0.436 345 L N 0.462 121.792 121.223 0.179 0.000 2.109 345 L HA -0.135 4.213 4.340 0.013 0.000 0.207 345 L C 2.260 179.165 176.870 0.058 0.000 1.086 345 L CA 0.911 55.812 54.840 0.102 0.000 0.760 345 L CB -0.281 41.812 42.059 0.058 0.000 0.910 345 L HN 0.182 nan 8.230 nan 0.000 0.437 346 L N -0.246 121.018 121.223 0.068 0.000 2.191 346 L HA -0.156 4.191 4.340 0.013 0.000 0.212 346 L C 2.326 179.223 176.870 0.045 0.000 1.103 346 L CA 0.939 55.808 54.840 0.048 0.000 0.769 346 L CB -0.535 41.558 42.059 0.057 0.000 0.908 346 L HN 0.213 nan 8.230 nan 0.000 0.438 347 A N -0.422 122.432 122.820 0.057 0.000 2.302 347 A HA 0.387 4.715 4.320 0.013 0.000 0.219 347 A C 1.540 179.151 177.584 0.045 0.000 1.243 347 A CA 0.534 52.600 52.037 0.049 0.000 0.856 347 A CB -0.506 18.526 19.000 0.053 0.000 0.893 347 A HN 0.476 nan 8.150 nan 0.000 0.491 348 G N -1.538 107.287 108.800 0.042 0.000 2.171 348 G HA2 0.117 4.085 3.960 0.013 0.000 0.238 348 G HA3 0.117 4.085 3.960 0.013 0.000 0.238 348 G C 0.348 175.275 174.900 0.045 0.000 1.039 348 G CA 0.301 45.419 45.100 0.030 0.000 0.759 348 G HN 1.532 nan 8.290 nan 0.000 0.501 349 A N -0.880 121.988 122.820 0.079 0.000 2.304 349 A HA 0.919 5.247 4.320 0.013 0.000 0.271 349 A C 0.558 178.199 177.584 0.095 0.000 1.091 349 A CA 0.883 52.996 52.037 0.127 0.000 0.812 349 A CB 1.386 20.512 19.000 0.209 0.000 1.056 349 A HN 1.372 nan 8.150 nan 0.000 0.489 350 T N -0.045 114.589 114.554 0.134 0.000 2.840 350 T HA 0.635 4.992 4.350 0.013 0.000 0.317 350 T C -2.130 172.698 174.700 0.213 0.000 1.401 350 T CA 0.106 62.210 62.100 0.007 0.000 1.028 350 T CB 0.877 69.708 68.868 -0.061 0.000 1.317 350 T HN 1.803 nan 8.240 nan 0.000 0.495 351 W N 3.419 124.744 121.300 0.042 0.000 3.235 351 W HA 0.647 5.315 4.660 0.012 0.000 0.318 351 W C -1.977 174.577 176.519 0.059 0.000 1.124 351 W CA -0.968 56.405 57.345 0.048 0.000 1.110 351 W CB 0.095 29.586 29.460 0.052 0.000 1.415 351 W HN 0.695 nan 8.180 nan 0.000 0.563 352 K N 0.000 120.552 120.400 0.253 0.000 2.780 352 K HA 0.000 4.328 4.320 0.013 0.000 0.191 352 K CA 0.000 56.437 56.287 0.250 0.000 0.838 352 K CB 0.000 32.683 32.500 0.304 0.000 1.064 352 K HN 0.000 nan 8.250 nan 0.000 0.543