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_B DATA FIRST_RESID 13 DATA SEQUENCE PLKVALVNIP LRVPGSDAWI SVPPQGYGGI QWVVANLMDG LLELGHEVFL DATA SEQUENCE LGAPXSPXGR PGLTVVPAGE PEEIERWLRT ADVDVVHDHS GGVIGPAGLP DATA SEQUENCE PGTAFISSHH FTTRPVNPVG CTYSSRAQRA HCGGGDDAPV IPIPVDPARY DATA SEQUENCE RSAADQVAKE DFLLFMGRVS PHKGALEAAA FAHACGRRLV LAGPAWEPEY DATA SEQUENCE FDEITRRYGS TVEPIGEVGG ERRLDLLASA HAVLAMSQAV TXXXXGIWCE 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 0.000 177.474 177.300 0.290 0.000 1.155 13 P CA 0.000 63.235 63.100 0.225 0.000 0.800 13 P CB 0.000 31.761 31.700 0.101 0.000 0.726 14 L N 0.585 122.094 121.223 0.477 0.000 2.334 14 L HA 0.555 4.897 4.340 0.002 0.000 0.275 14 L C 0.525 177.540 176.870 0.242 0.000 1.036 14 L CA -0.861 54.129 54.840 0.249 0.000 0.807 14 L CB 1.253 43.378 42.059 0.110 0.000 1.231 14 L HN 0.227 nan 8.230 nan 0.000 0.438 15 K N 1.920 122.426 120.400 0.177 0.000 2.234 15 K HA 0.552 4.873 4.320 0.002 0.000 0.277 15 K C -1.256 175.430 176.600 0.144 0.000 1.038 15 K CA -0.452 55.974 56.287 0.231 0.000 0.888 15 K CB 1.797 34.410 32.500 0.188 0.000 1.091 15 K HN 0.241 nan 8.250 nan 0.000 0.467 16 V N 2.422 122.466 119.914 0.216 0.000 2.482 16 V HA 0.336 4.457 4.120 0.002 0.000 0.295 16 V C -0.469 175.747 176.094 0.203 0.000 1.026 16 V CA -1.087 61.263 62.300 0.083 0.000 0.856 16 V CB 1.630 33.479 31.823 0.042 0.000 1.001 16 V HN 0.876 nan 8.190 nan 0.000 0.424 17 A N 6.363 129.268 122.820 0.141 0.000 2.309 17 A HA 0.729 5.050 4.320 0.002 0.000 0.290 17 A C -0.370 177.283 177.584 0.114 0.000 1.206 17 A CA -0.237 51.917 52.037 0.194 0.000 0.850 17 A CB 0.087 19.230 19.000 0.239 0.000 1.118 17 A HN 0.833 nan 8.150 nan 0.000 0.523 18 L N 4.122 125.398 121.223 0.087 0.000 2.259 18 L HA 0.268 4.609 4.340 0.002 0.000 0.288 18 L C -0.596 176.296 176.870 0.037 0.000 1.051 18 L CA -0.641 54.230 54.840 0.051 0.000 0.824 18 L CB 1.225 43.264 42.059 -0.034 0.000 1.206 18 L HN 0.436 nan 8.230 nan 0.000 0.429 19 V N 2.964 122.939 119.914 0.102 0.000 2.372 19 V HA 0.095 4.216 4.120 0.002 0.000 0.261 19 V C 0.428 176.581 176.094 0.097 0.000 1.055 19 V CA -0.537 61.812 62.300 0.081 0.000 0.930 19 V CB 0.810 32.703 31.823 0.118 0.000 1.031 19 V HN 0.723 nan 8.190 nan 0.000 0.479 20 N N 3.797 122.498 118.700 0.003 0.000 2.503 20 N HA 0.197 4.938 4.740 0.002 0.000 0.267 20 N C -0.007 175.530 175.510 0.046 0.000 1.214 20 N CA -0.465 52.574 53.050 -0.018 0.000 0.959 20 N CB 0.943 39.368 38.487 -0.104 0.000 1.142 20 N HN 0.699 nan 8.380 nan 0.000 0.455 21 I N 2.928 123.546 120.570 0.080 0.000 2.769 21 I HA 0.086 4.257 4.170 0.002 0.000 0.285 21 I C -2.087 174.100 176.117 0.117 0.000 1.173 21 I CA -1.395 59.985 61.300 0.134 0.000 1.389 21 I CB 0.394 38.499 38.000 0.176 0.000 1.404 21 I HN 0.554 nan 8.210 nan 0.000 0.544 22 P HA 0.204 nan 4.420 nan 0.000 0.270 22 P C -1.197 176.303 177.300 0.333 0.000 1.242 22 P CA -0.121 63.095 63.100 0.194 0.000 0.768 22 P CB 0.597 32.399 31.700 0.170 0.000 0.820 23 L N 2.918 124.401 121.223 0.433 0.000 2.526 23 L HA 0.596 4.938 4.340 0.002 0.000 0.263 23 L C 0.023 177.034 176.870 0.235 0.000 0.943 23 L CA -0.751 54.263 54.840 0.290 0.000 0.859 23 L CB 1.842 44.019 42.059 0.196 0.000 1.313 23 L HN 0.209 nan 8.230 nan 0.000 0.406 24 R N 2.944 123.446 120.500 0.004 0.000 2.312 24 R HA 0.707 5.048 4.340 0.002 0.000 0.311 24 R C -0.351 175.918 176.300 -0.052 0.000 1.004 24 R CA -0.492 55.492 56.100 -0.194 0.000 0.902 24 R CB 0.652 30.717 30.300 -0.392 0.000 1.073 24 R HN 0.490 nan 8.270 nan 0.000 0.457 25 V N 5.350 125.240 119.914 -0.040 0.000 2.621 25 V HA -0.013 4.108 4.120 0.002 0.000 0.300 25 V C -1.864 174.233 176.094 0.005 0.000 1.031 25 V CA -0.247 62.060 62.300 0.013 0.000 1.210 25 V CB 0.500 32.321 31.823 -0.004 0.000 0.864 25 V HN 0.818 nan 8.190 nan 0.000 0.477 26 P HA 0.187 nan 4.420 nan 0.000 0.261 26 P C 1.044 178.345 177.300 0.001 0.000 1.183 26 P CA 1.561 64.698 63.100 0.062 0.000 0.761 26 P CB 0.519 32.319 31.700 0.167 0.000 0.785 27 G N 1.735 110.512 108.800 -0.039 0.000 2.299 27 G HA2 -0.248 3.713 3.960 0.002 0.000 0.237 27 G HA3 -0.248 3.713 3.960 0.002 0.000 0.237 27 G C 0.593 175.457 174.900 -0.059 0.000 1.027 27 G CA 0.305 45.373 45.100 -0.052 0.000 0.619 27 G HN 0.704 nan 8.290 nan 0.000 0.513 28 S N -0.237 115.422 115.700 -0.068 0.000 2.690 28 S HA 0.577 5.048 4.470 0.002 0.000 0.291 28 S C 0.306 174.811 174.600 -0.159 0.000 1.138 28 S CA -0.130 58.015 58.200 -0.093 0.000 1.013 28 S CB 1.410 64.565 63.200 -0.075 0.000 1.053 28 S HN 0.162 nan 8.310 nan 0.000 0.539 29 D N 1.308 121.604 120.400 -0.173 0.000 2.339 29 D HA 0.305 4.946 4.640 0.002 0.000 0.217 29 D C 0.576 176.655 176.300 -0.368 0.000 1.050 29 D CA 0.081 53.918 54.000 -0.272 0.000 0.856 29 D CB 0.093 40.788 40.800 -0.176 0.000 0.922 29 D HN 0.551 nan 8.370 nan 0.000 0.518 30 A N 0.057 122.732 122.820 -0.242 0.000 2.429 30 A HA 0.281 4.602 4.320 0.002 0.000 0.242 30 A C -0.337 177.066 177.584 -0.302 0.000 1.088 30 A CA 0.030 51.960 52.037 -0.179 0.000 0.784 30 A CB 0.275 19.244 19.000 -0.051 0.000 1.038 30 A HN 0.134 nan 8.150 nan 0.000 0.501 31 W N -0.019 121.277 121.300 -0.008 0.000 2.512 31 W HA 0.558 5.219 4.660 0.001 0.000 0.335 31 W C -0.005 176.502 176.519 -0.019 0.000 1.088 31 W CA -0.521 56.816 57.345 -0.012 0.000 1.236 31 W CB 0.887 30.332 29.460 -0.026 0.000 1.307 31 W HN 0.431 nan 8.180 nan 0.000 0.567 32 I N 3.120 123.828 120.570 0.230 0.000 2.556 32 I HA 0.019 4.190 4.170 0.002 0.000 0.284 32 I C 0.863 177.025 176.117 0.076 0.000 1.114 32 I CA 0.160 61.530 61.300 0.117 0.000 1.418 32 I CB 0.322 38.379 38.000 0.095 0.000 1.394 32 I HN 0.402 nan 8.210 nan 0.000 0.552 33 S N 5.710 121.401 115.700 -0.014 0.000 2.687 33 S HA 0.626 5.097 4.470 0.002 0.000 0.283 33 S C -0.483 174.007 174.600 -0.183 0.000 1.170 33 S CA -0.857 57.295 58.200 -0.080 0.000 1.008 33 S CB 1.967 65.113 63.200 -0.089 0.000 1.026 33 S HN 0.311 nan 8.310 nan 0.000 0.541 34 V N 3.508 123.290 119.914 -0.219 0.000 2.357 34 V HA 0.451 4.572 4.120 0.002 0.000 0.284 34 V C -1.995 173.896 176.094 -0.338 0.000 1.018 34 V CA -1.813 60.298 62.300 -0.315 0.000 0.841 34 V CB 1.113 32.776 31.823 -0.266 0.000 0.991 34 V HN 0.851 nan 8.190 nan 0.000 0.437 35 P HA 0.317 nan 4.420 nan 0.000 0.273 35 P C -2.843 174.056 177.300 -0.668 0.000 1.250 35 P CA -1.673 60.892 63.100 -0.891 0.000 0.793 35 P CB 0.155 30.949 31.700 -1.510 0.000 1.011 36 P HA 0.289 nan 4.420 nan 0.000 0.290 36 P C 0.432 177.646 177.300 -0.144 0.000 1.275 36 P CA -0.361 62.542 63.100 -0.329 0.000 0.841 36 P CB 1.018 32.562 31.700 -0.259 0.000 1.042 37 Q N 0.612 120.380 119.800 -0.053 0.000 2.439 37 Q HA 0.067 4.408 4.340 0.002 0.000 0.211 37 Q C 1.082 177.129 176.000 0.078 0.000 0.978 37 Q CA 1.260 57.072 55.803 0.015 0.000 0.897 37 Q CB -0.038 28.710 28.738 0.016 0.000 0.956 37 Q HN 0.723 nan 8.270 nan 0.000 0.483 38 G N -1.104 107.756 108.800 0.100 0.000 2.793 38 G HA2 0.100 4.061 3.960 0.002 0.000 0.248 38 G HA3 0.100 4.061 3.960 0.002 0.000 0.248 38 G C -1.727 173.283 174.900 0.183 0.000 1.198 38 G CA -0.875 44.316 45.100 0.151 0.000 0.865 38 G HN 0.104 nan 8.290 nan 0.000 0.534 39 Y N 1.259 121.595 120.300 0.061 0.000 2.895 39 Y HA 0.308 4.859 4.550 0.001 0.000 0.334 39 Y C 0.654 176.585 175.900 0.052 0.000 1.261 39 Y CA 1.474 59.595 58.100 0.034 0.000 1.560 39 Y CB 0.305 38.732 38.460 -0.055 0.000 1.253 39 Y HN 1.194 nan 8.280 nan 0.000 0.582 40 G N 4.127 112.491 108.800 -0.728 0.000 3.112 40 G HA2 0.210 4.171 3.960 0.002 0.000 0.234 40 G HA3 0.210 4.171 3.960 0.002 0.000 0.234 40 G C 0.529 175.269 174.900 -0.267 0.000 3.847 40 G CA -0.206 44.597 45.100 -0.494 0.000 0.449 40 G HN 1.175 nan 8.290 nan 0.000 0.332 41 G N 0.878 109.451 108.800 -0.379 0.000 2.446 41 G HA2 -0.180 3.781 3.960 0.002 0.000 0.217 41 G HA3 -0.180 3.781 3.960 0.002 0.000 0.217 41 G C 1.766 176.579 174.900 -0.146 0.000 1.168 41 G CA 1.446 46.445 45.100 -0.170 0.000 0.771 41 G HN 0.647 nan 8.290 nan 0.000 0.551 42 I N 0.248 120.662 120.570 -0.261 0.000 2.394 42 I HA -0.148 4.023 4.170 0.002 0.000 0.251 42 I C 2.854 178.785 176.117 -0.310 0.000 1.136 42 I CA 0.967 62.014 61.300 -0.423 0.000 1.425 42 I CB -0.195 37.529 38.000 -0.462 0.000 1.079 42 I HN 0.156 nan 8.210 nan 0.000 0.425 43 Q N -0.504 119.155 119.800 -0.235 0.000 2.297 43 Q HA -0.161 4.180 4.340 0.002 0.000 0.204 43 Q C 1.761 177.577 176.000 -0.307 0.000 0.962 43 Q CA 1.484 57.122 55.803 -0.274 0.000 0.879 43 Q CB -0.204 28.367 28.738 -0.278 0.000 0.947 43 Q HN 0.551 nan 8.270 nan 0.000 0.462 44 W N -0.918 120.274 121.300 -0.179 0.000 2.481 44 W HA -0.041 4.619 4.660 0.001 0.000 0.293 44 W C 1.857 178.307 176.519 -0.114 0.000 1.201 44 W CA 0.279 57.553 57.345 -0.117 0.000 1.328 44 W CB 0.051 29.468 29.460 -0.072 0.000 1.112 44 W HN -0.115 nan 8.180 nan 0.000 0.546 45 V N 0.209 120.162 119.914 0.065 0.000 2.231 45 V HA -0.373 3.748 4.120 0.002 0.000 0.248 45 V C 1.926 177.943 176.094 -0.130 0.000 1.054 45 V CA 2.007 64.300 62.300 -0.011 0.000 1.015 45 V CB -1.448 30.350 31.823 -0.041 0.000 0.638 45 V HN 0.039 nan 8.190 nan 0.000 0.444 46 V N 0.355 120.070 119.914 -0.332 0.000 2.324 46 V HA -0.305 3.816 4.120 0.002 0.000 0.250 46 V C 2.697 178.662 176.094 -0.216 0.000 1.060 46 V CA 2.179 64.217 62.300 -0.436 0.000 1.042 46 V CB -1.375 30.163 31.823 -0.475 0.000 0.650 46 V HN 0.581 nan 8.190 nan 0.000 0.450 47 A N 0.750 123.473 122.820 -0.162 0.000 1.902 47 A HA -0.255 4.066 4.320 0.002 0.000 0.217 47 A C 2.017 179.627 177.584 0.044 0.000 1.181 47 A CA 2.367 54.339 52.037 -0.108 0.000 0.623 47 A CB -0.804 18.035 19.000 -0.268 0.000 0.818 47 A HN 0.689 nan 8.150 nan 0.000 0.443 48 N N -0.519 118.274 118.700 0.156 0.000 2.331 48 N HA -0.031 4.710 4.740 0.002 0.000 0.180 48 N C 1.462 177.084 175.510 0.188 0.000 1.019 48 N CA 0.912 54.088 53.050 0.211 0.000 0.881 48 N CB -0.168 38.478 38.487 0.265 0.000 0.972 48 N HN 0.380 nan 8.380 nan 0.000 0.435 49 L N 1.317 122.599 121.223 0.098 0.000 2.027 49 L HA -0.022 4.319 4.340 0.002 0.000 0.206 49 L C 2.008 178.920 176.870 0.070 0.000 1.074 49 L CA 1.476 56.361 54.840 0.075 0.000 0.745 49 L CB -0.624 41.407 42.059 -0.046 0.000 0.898 49 L HN 0.286 nan 8.230 nan 0.000 0.433 50 M N -2.754 116.856 119.600 0.018 0.000 2.200 50 M HA -0.076 4.405 4.480 0.002 0.000 0.265 50 M C 1.580 177.921 176.300 0.068 0.000 1.066 50 M CA 1.821 57.135 55.300 0.024 0.000 1.127 50 M CB -0.892 31.686 32.600 -0.037 0.000 1.379 50 M HN 0.016 nan 8.290 nan 0.000 0.420 51 D N 1.396 121.854 120.400 0.098 0.000 2.104 51 D HA -0.084 4.557 4.640 0.002 0.000 0.194 51 D C 2.287 178.706 176.300 0.199 0.000 0.994 51 D CA 1.935 56.029 54.000 0.156 0.000 0.830 51 D CB -0.711 40.218 40.800 0.216 0.000 0.959 51 D HN 0.589 nan 8.370 nan 0.000 0.452 52 G N 0.777 109.697 108.800 0.200 0.000 2.453 52 G HA2 -0.214 3.747 3.960 0.002 0.000 0.215 52 G HA3 -0.214 3.747 3.960 0.002 0.000 0.215 52 G C 1.753 176.691 174.900 0.064 0.000 1.201 52 G CA 0.410 45.523 45.100 0.020 0.000 0.784 52 G HN 0.246 nan 8.290 nan 0.000 0.545 53 L N -0.105 121.198 121.223 0.135 0.000 2.034 53 L HA -0.174 4.167 4.340 0.002 0.000 0.217 53 L C 2.991 179.980 176.870 0.198 0.000 1.077 53 L CA 1.160 56.130 54.840 0.216 0.000 0.769 53 L CB -0.452 41.729 42.059 0.203 0.000 0.890 53 L HN 0.229 nan 8.230 nan 0.000 0.435 54 L N -0.973 120.320 121.223 0.116 0.000 2.156 54 L HA -0.176 4.165 4.340 0.002 0.000 0.208 54 L C 2.396 179.284 176.870 0.031 0.000 1.095 54 L CA 0.991 55.871 54.840 0.065 0.000 0.770 54 L CB -0.407 41.677 42.059 0.041 0.000 0.914 54 L HN 0.252 nan 8.230 nan 0.000 0.439 55 E N 0.118 120.339 120.200 0.034 0.000 2.204 55 E HA -0.140 4.211 4.350 0.002 0.000 0.194 55 E C 2.079 178.662 176.600 -0.028 0.000 0.989 55 E CA 0.726 57.130 56.400 0.006 0.000 0.824 55 E CB 0.047 29.746 29.700 -0.001 0.000 0.756 55 E HN 0.495 nan 8.360 nan 0.000 0.477 56 L N -0.559 120.648 121.223 -0.026 0.000 2.554 56 L HA 0.110 4.451 4.340 0.002 0.000 0.226 56 L C 1.180 177.883 176.870 -0.279 0.000 1.137 56 L CA 0.348 55.135 54.840 -0.089 0.000 0.863 56 L CB 0.020 42.114 42.059 0.058 0.000 0.985 56 L HN 0.237 nan 8.230 nan 0.000 0.451 57 G N -0.111 108.580 108.800 -0.181 0.000 2.182 57 G HA2 -0.218 3.743 3.960 0.002 0.000 0.248 57 G HA3 -0.218 3.743 3.960 0.002 0.000 0.248 57 G C 0.076 174.845 174.900 -0.220 0.000 1.042 57 G CA -0.322 44.673 45.100 -0.174 0.000 0.775 57 G HN 0.372 nan 8.290 nan 0.000 0.501 58 H N -0.167 118.941 119.070 0.065 0.000 2.488 58 H HA 0.496 5.053 4.556 0.002 0.000 0.347 58 H C 0.333 175.708 175.328 0.078 0.000 1.174 58 H CA -0.245 55.859 56.048 0.093 0.000 1.307 58 H CB 1.400 31.245 29.762 0.138 0.000 1.517 58 H HN 0.457 nan 8.280 nan 0.000 0.554 59 E N 1.340 121.686 120.200 0.244 0.000 2.174 59 E HA 0.350 4.701 4.350 0.002 0.000 0.282 59 E C -1.108 175.601 176.600 0.182 0.000 0.992 59 E CA -0.624 55.869 56.400 0.155 0.000 0.803 59 E CB 0.731 30.549 29.700 0.195 0.000 1.090 59 E HN 0.205 nan 8.360 nan 0.000 0.396 60 V N 5.111 125.036 119.914 0.019 0.000 2.483 60 V HA 0.423 4.544 4.120 0.002 0.000 0.295 60 V C -0.647 175.339 176.094 -0.180 0.000 1.035 60 V CA -0.665 61.657 62.300 0.037 0.000 0.896 60 V CB 1.083 32.913 31.823 0.013 0.000 0.986 60 V HN 0.578 nan 8.190 nan 0.000 0.447 61 F N 4.041 123.996 119.950 0.008 0.000 2.445 61 F HA 0.510 5.038 4.527 0.002 0.000 0.348 61 F C -0.258 175.464 175.800 -0.131 0.000 1.125 61 F CA -0.593 57.374 58.000 -0.054 0.000 0.983 61 F CB 1.771 40.789 39.000 0.030 0.000 1.198 61 F HN 0.309 nan 8.300 nan 0.000 0.436 62 L N 5.695 126.866 121.223 -0.087 0.000 2.283 62 L HA 0.498 4.839 4.340 0.002 0.000 0.287 62 L C -1.080 175.663 176.870 -0.211 0.000 1.073 62 L CA 0.112 54.869 54.840 -0.138 0.000 0.822 62 L CB -0.158 41.803 42.059 -0.163 0.000 1.186 62 L HN 0.503 nan 8.230 nan 0.000 0.436 63 L N 3.832 124.943 121.223 -0.186 0.000 2.298 63 L HA 0.696 5.037 4.340 0.002 0.000 0.268 63 L C 1.258 178.014 176.870 -0.189 0.000 1.010 63 L CA -0.142 54.556 54.840 -0.236 0.000 0.812 63 L CB 1.404 43.339 42.059 -0.208 0.000 1.331 63 L HN 0.654 nan 8.230 nan 0.000 0.450 64 G N 0.710 109.370 108.800 -0.232 0.000 2.296 64 G HA2 -0.094 3.867 3.960 0.002 0.000 0.282 64 G HA3 -0.094 3.867 3.960 0.002 0.000 0.282 64 G C 0.235 174.980 174.900 -0.258 0.000 1.014 64 G CA 0.647 45.601 45.100 -0.242 0.000 0.812 64 G HN 1.028 nan 8.290 nan 0.000 0.508 65 A N -0.650 121.984 122.820 -0.310 0.000 3.415 65 A HA 0.707 5.028 4.320 0.002 0.000 0.244 65 A C -1.754 175.671 177.584 -0.265 0.000 0.988 65 A CA -0.395 51.499 52.037 -0.238 0.000 0.991 65 A CB 1.223 20.120 19.000 -0.170 0.000 1.240 65 A HN 0.228 nan 8.150 nan 0.000 0.541 72 R N 2.260 122.730 120.500 -0.052 0.000 2.543 72 R HA 0.469 4.810 4.340 0.002 0.000 0.277 72 R C -2.272 173.999 176.300 -0.048 0.000 1.074 72 R CA -0.772 55.303 56.100 -0.042 0.000 1.076 72 R CB 0.207 30.485 30.300 -0.036 0.000 0.993 72 R HN 0.042 nan 8.270 nan 0.000 0.459 73 P HA 0.021 nan 4.420 nan 0.000 0.265 73 P C 0.396 177.667 177.300 -0.048 0.000 1.193 73 P CA 0.979 64.055 63.100 -0.039 0.000 0.765 73 P CB 0.869 32.554 31.700 -0.024 0.000 0.823 74 G N 1.374 110.133 108.800 -0.068 0.000 2.217 74 G HA2 -0.251 3.710 3.960 0.002 0.000 0.246 74 G HA3 -0.251 3.710 3.960 0.002 0.000 0.246 74 G C -0.296 174.508 174.900 -0.159 0.000 0.990 74 G CA 0.083 45.132 45.100 -0.084 0.000 0.627 74 G HN 0.636 nan 8.290 nan 0.000 0.522 75 L N 2.779 123.909 121.223 -0.154 0.000 2.257 75 L HA 0.760 5.101 4.340 0.002 0.000 0.290 75 L C -0.078 176.637 176.870 -0.259 0.000 1.044 75 L CA -0.131 54.591 54.840 -0.196 0.000 0.810 75 L CB 1.427 43.407 42.059 -0.130 0.000 1.193 75 L HN 0.079 nan 8.230 nan 0.000 0.425 76 T N 4.874 119.185 114.554 -0.406 0.000 2.772 76 T HA 0.412 4.763 4.350 0.002 0.000 0.288 76 T C -0.384 174.162 174.700 -0.258 0.000 0.994 76 T CA -0.406 61.475 62.100 -0.365 0.000 0.951 76 T CB 1.202 69.737 68.868 -0.557 0.000 0.933 76 T HN 0.310 nan 8.240 nan 0.000 0.447 77 V N 4.787 124.586 119.914 -0.191 0.000 2.356 77 V HA 0.167 4.288 4.120 0.002 0.000 0.258 77 V C 0.498 176.468 176.094 -0.206 0.000 1.065 77 V CA -0.723 61.464 62.300 -0.189 0.000 0.935 77 V CB 0.310 32.037 31.823 -0.159 0.000 1.061 77 V HN 0.705 nan 8.190 nan 0.000 0.484 78 V N 8.460 128.197 119.914 -0.295 0.000 2.521 78 V HA 0.159 4.280 4.120 0.002 0.000 0.286 78 V C -1.283 174.600 176.094 -0.352 0.000 1.034 78 V CA -1.163 60.891 62.300 -0.409 0.000 1.045 78 V CB 1.063 32.358 31.823 -0.880 0.000 0.974 78 V HN 0.746 nan 8.190 nan 0.000 0.480 79 P HA 0.237 nan 4.420 nan 0.000 0.231 79 P C -0.404 176.744 177.300 -0.253 0.000 1.756 79 P CA 0.280 63.248 63.100 -0.219 0.000 0.990 79 P CB 0.146 31.778 31.700 -0.113 0.000 1.973 80 A N 0.307 122.915 122.820 -0.353 0.000 2.353 80 A HA 0.669 4.990 4.320 0.002 0.000 0.299 80 A C 0.854 178.161 177.584 -0.462 0.000 1.089 80 A CA -0.309 51.536 52.037 -0.320 0.000 0.736 80 A CB 1.499 20.346 19.000 -0.256 0.000 1.195 80 A HN 0.288 nan 8.150 nan 0.000 0.447 81 G N 0.556 109.000 108.800 -0.593 0.000 2.687 81 G HA2 0.209 4.170 3.960 0.002 0.000 0.201 81 G HA3 0.209 4.170 3.960 0.002 0.000 0.201 81 G C 0.020 174.632 174.900 -0.481 0.000 1.211 81 G CA -0.107 44.374 45.100 -1.031 0.000 0.637 81 G HN 0.575 nan 8.290 nan 0.000 0.900 82 E N 1.491 121.618 120.200 -0.121 0.000 2.465 82 E HA 0.088 4.439 4.350 0.002 0.000 0.260 82 E C -1.570 175.067 176.600 0.063 0.000 0.980 82 E CA -1.341 55.151 56.400 0.153 0.000 0.927 82 E CB 1.612 31.422 29.700 0.182 0.000 0.934 82 E HN 0.049 nan 8.360 nan 0.000 0.459 83 P HA -0.163 nan 4.420 nan 0.000 0.216 83 P C 0.713 178.050 177.300 0.063 0.000 1.150 83 P CA 1.290 64.434 63.100 0.072 0.000 0.843 83 P CB 0.375 32.126 31.700 0.086 0.000 0.787 84 E N -0.615 119.625 120.200 0.066 0.000 2.208 84 E HA -0.134 4.217 4.350 0.002 0.000 0.193 84 E C 1.850 178.488 176.600 0.062 0.000 0.988 84 E CA 0.816 57.251 56.400 0.058 0.000 0.828 84 E CB -0.579 29.153 29.700 0.054 0.000 0.763 84 E HN 0.397 nan 8.360 nan 0.000 0.478 85 E N 0.122 120.357 120.200 0.059 0.000 2.110 85 E HA -0.153 4.198 4.350 0.002 0.000 0.193 85 E C 1.882 178.533 176.600 0.086 0.000 0.988 85 E CA 0.903 57.338 56.400 0.058 0.000 0.804 85 E CB -0.084 29.626 29.700 0.016 0.000 0.745 85 E HN 0.303 nan 8.360 nan 0.000 0.458 86 I N 0.757 121.362 120.570 0.060 0.000 2.163 86 I HA -0.237 3.934 4.170 0.002 0.000 0.240 86 I C 2.559 178.774 176.117 0.162 0.000 1.081 86 I CA 1.130 62.488 61.300 0.098 0.000 1.353 86 I CB -0.248 37.779 38.000 0.045 0.000 1.054 86 I HN 0.065 nan 8.210 nan 0.000 0.407 87 E N 1.045 121.309 120.200 0.107 0.000 2.085 87 E HA -0.288 4.063 4.350 0.002 0.000 0.194 87 E C 2.367 179.012 176.600 0.075 0.000 0.994 87 E CA 1.355 57.805 56.400 0.083 0.000 0.801 87 E CB 0.009 29.739 29.700 0.051 0.000 0.743 87 E HN 0.240 nan 8.360 nan 0.000 0.453 88 R N -0.598 119.952 120.500 0.085 0.000 2.070 88 R HA -0.182 4.159 4.340 0.002 0.000 0.233 88 R C 2.112 178.460 176.300 0.079 0.000 1.137 88 R CA 1.761 57.900 56.100 0.065 0.000 0.945 88 R CB -0.535 29.807 30.300 0.070 0.000 0.845 88 R HN 0.322 nan 8.270 nan 0.000 0.430 89 W N 1.182 122.467 121.300 -0.026 0.000 2.338 89 W HA -0.182 4.479 4.660 0.001 0.000 0.304 89 W C 1.508 177.997 176.519 -0.049 0.000 1.212 89 W CA 1.510 58.834 57.345 -0.035 0.000 1.264 89 W CB -0.208 29.232 29.460 -0.034 0.000 1.142 89 W HN 0.102 nan 8.180 nan 0.000 0.512 90 L N 0.298 121.610 121.223 0.148 0.000 2.456 90 L HA -0.066 4.275 4.340 0.002 0.000 0.224 90 L C 2.502 179.298 176.870 -0.123 0.000 1.148 90 L CA 0.949 55.794 54.840 0.008 0.000 0.825 90 L CB -0.693 41.452 42.059 0.144 0.000 0.937 90 L HN -0.054 nan 8.230 nan 0.000 0.450 91 R N -0.386 120.042 120.500 -0.121 0.000 2.240 91 R HA -0.063 4.278 4.340 0.002 0.000 0.203 91 R C 1.726 177.924 176.300 -0.170 0.000 1.011 91 R CA 1.508 57.539 56.100 -0.115 0.000 1.007 91 R CB 0.201 30.456 30.300 -0.075 0.000 0.911 91 R HN 0.425 nan 8.270 nan 0.000 0.468 92 T N -4.182 110.211 114.554 -0.267 0.000 3.016 92 T HA 0.386 4.737 4.350 0.002 0.000 0.271 92 T C 0.415 174.854 174.700 -0.436 0.000 0.968 92 T CA -0.011 61.913 62.100 -0.292 0.000 0.891 92 T CB 0.539 69.253 68.868 -0.257 0.000 1.149 92 T HN 0.123 nan 8.240 nan 0.000 0.524 93 A N 1.780 124.211 122.820 -0.649 0.000 2.531 93 A HA 0.388 4.709 4.320 0.002 0.000 0.236 93 A C 0.269 177.546 177.584 -0.512 0.000 1.062 93 A CA -0.017 51.481 52.037 -0.898 0.000 0.760 93 A CB -0.141 18.104 19.000 -1.259 0.000 0.995 93 A HN 0.347 nan 8.150 nan 0.000 0.501 94 D N 1.741 121.861 120.400 -0.466 0.000 2.772 94 D HA 0.378 5.019 4.640 0.002 0.000 0.273 94 D C -0.167 175.976 176.300 -0.262 0.000 1.233 94 D CA -0.052 53.780 54.000 -0.279 0.000 0.984 94 D CB -0.041 40.641 40.800 -0.197 0.000 1.000 94 D HN 0.454 nan 8.370 nan 0.000 0.514 95 V N -1.022 118.746 119.914 -0.243 0.000 3.113 95 V HA 0.593 4.714 4.120 0.002 0.000 0.316 95 V C 0.580 176.619 176.094 -0.091 0.000 1.125 95 V CA -0.559 61.645 62.300 -0.160 0.000 1.026 95 V CB 2.224 33.953 31.823 -0.156 0.000 1.080 95 V HN 0.022 nan 8.190 nan 0.000 0.444 96 D N 0.179 120.546 120.400 -0.055 0.000 2.324 96 D HA 0.181 4.822 4.640 0.002 0.000 0.212 96 D C 0.119 176.366 176.300 -0.089 0.000 0.984 96 D CA 1.109 55.080 54.000 -0.049 0.000 0.885 96 D CB 1.342 42.134 40.800 -0.013 0.000 0.996 96 D HN 0.435 nan 8.370 nan 0.000 0.505 97 V N 2.075 121.904 119.914 -0.142 0.000 2.524 97 V HA 0.237 4.358 4.120 0.002 0.000 0.297 97 V C -0.097 175.870 176.094 -0.211 0.000 1.035 97 V CA -0.895 61.244 62.300 -0.267 0.000 0.867 97 V CB 2.484 33.911 31.823 -0.661 0.000 1.004 97 V HN -0.228 nan 8.190 nan 0.000 0.426 98 V N 4.022 123.841 119.914 -0.158 0.000 2.368 98 V HA 0.305 4.426 4.120 0.002 0.000 0.266 98 V C -0.004 175.916 176.094 -0.290 0.000 1.045 98 V CA -0.265 61.978 62.300 -0.095 0.000 0.899 98 V CB 0.602 32.485 31.823 0.100 0.000 1.006 98 V HN 0.943 nan 8.190 nan 0.000 0.470 99 H N 3.404 122.301 119.070 -0.288 0.000 2.690 99 H HA 0.326 4.883 4.556 0.002 0.000 0.280 99 H C -0.601 174.590 175.328 -0.228 0.000 1.138 99 H CA -0.799 55.053 56.048 -0.327 0.000 1.241 99 H CB 0.682 30.323 29.762 -0.202 0.000 1.394 99 H HN 0.713 nan 8.280 nan 0.000 0.489 100 D N 2.620 122.957 120.400 -0.105 0.000 2.317 100 D HA 0.043 4.684 4.640 0.002 0.000 0.252 100 D C 0.195 176.483 176.300 -0.019 0.000 1.174 100 D CA 0.092 54.100 54.000 0.012 0.000 0.866 100 D CB 0.769 41.613 40.800 0.073 0.000 1.127 100 D HN 0.710 nan 8.370 nan 0.000 0.467 101 H N 0.299 119.463 119.070 0.157 0.000 2.755 101 H HA 0.124 4.682 4.556 0.002 0.000 0.273 101 H C 1.626 177.136 175.328 0.305 0.000 1.055 101 H CA 0.385 56.587 56.048 0.256 0.000 1.191 101 H CB 0.721 30.553 29.762 0.116 0.000 1.536 101 H HN 0.335 nan 8.280 nan 0.000 0.529 102 S N -0.883 115.026 115.700 0.348 0.000 2.527 102 S HA 0.121 4.592 4.470 0.002 0.000 0.222 102 S C 1.874 176.727 174.600 0.421 0.000 0.985 102 S CA 0.474 58.875 58.200 0.336 0.000 0.921 102 S CB 0.129 63.463 63.200 0.223 0.000 0.772 102 S HN 0.529 nan 8.310 nan 0.000 0.529 103 G N 0.338 109.425 108.800 0.477 0.000 2.132 103 G HA2 0.164 4.125 3.960 0.002 0.000 0.234 103 G HA3 0.164 4.125 3.960 0.002 0.000 0.234 103 G C 0.884 175.923 174.900 0.232 0.000 0.989 103 G CA 0.087 45.480 45.100 0.489 0.000 0.676 103 G HN 1.864 nan 8.290 nan 0.000 0.522 104 G N -2.404 106.528 108.800 0.221 0.000 2.145 104 G HA2 -0.004 3.957 3.960 0.002 0.000 0.145 104 G HA3 -0.004 3.957 3.960 0.002 0.000 0.145 104 G C 1.059 176.027 174.900 0.113 0.000 1.017 104 G CA 0.696 45.894 45.100 0.163 0.000 0.682 104 G HN 1.335 nan 8.290 nan 0.000 0.504 105 V N -0.125 119.867 119.914 0.129 0.000 2.568 105 V HA 0.048 4.169 4.120 0.002 0.000 0.253 105 V C 1.467 177.617 176.094 0.093 0.000 1.072 105 V CA 2.478 64.840 62.300 0.103 0.000 1.084 105 V CB -0.612 31.282 31.823 0.118 0.000 0.676 105 V HN 0.902 nan 8.190 nan 0.000 0.469 106 I N -3.596 117.047 120.570 0.121 0.000 3.174 106 I HA 0.925 5.097 4.170 0.002 0.000 0.313 106 I C -0.140 176.022 176.117 0.076 0.000 1.155 106 I CA -0.441 60.916 61.300 0.095 0.000 0.977 106 I CB 1.669 39.744 38.000 0.125 0.000 1.248 106 I HN -0.089 nan 8.210 nan 0.000 0.453 107 G N 0.471 109.219 108.800 -0.086 0.000 2.827 107 G HA2 0.644 4.605 3.960 0.002 0.000 0.296 107 G HA3 0.644 4.605 3.960 0.002 0.000 0.296 107 G C -2.525 171.956 174.900 -0.698 0.000 1.362 107 G CA -0.945 43.879 45.100 -0.460 0.000 0.809 107 G HN 0.473 nan 8.290 nan 0.000 0.522 108 P HA 0.013 nan 4.420 nan 0.000 0.215 108 P C 1.024 178.133 177.300 -0.319 0.000 1.153 108 P CA 1.448 64.110 63.100 -0.731 0.000 0.853 108 P CB -0.031 31.288 31.700 -0.634 0.000 0.788 109 A N -0.232 122.432 122.820 -0.260 0.000 2.492 109 A HA 0.453 4.774 4.320 0.002 0.000 0.254 109 A C 1.435 178.949 177.584 -0.117 0.000 1.091 109 A CA 0.588 52.532 52.037 -0.156 0.000 0.768 109 A CB -1.000 17.922 19.000 -0.130 0.000 1.028 109 A HN 0.408 nan 8.150 nan 0.000 0.498 110 G N 1.455 110.201 108.800 -0.090 0.000 2.195 110 G HA2 -0.172 3.790 3.960 0.002 0.000 0.224 110 G HA3 -0.172 3.790 3.960 0.002 0.000 0.224 110 G C 0.135 174.995 174.900 -0.067 0.000 0.990 110 G CA 0.027 45.085 45.100 -0.069 0.000 0.639 110 G HN 0.746 nan 8.290 nan 0.000 0.514 111 L N 2.600 123.781 121.223 -0.071 0.000 2.426 111 L HA 0.337 4.678 4.340 0.002 0.000 0.271 111 L C -1.191 175.640 176.870 -0.066 0.000 1.169 111 L CA -1.672 53.134 54.840 -0.058 0.000 0.836 111 L CB 0.283 42.323 42.059 -0.032 0.000 1.112 111 L HN 0.014 nan 8.230 nan 0.000 0.465 112 P HA 0.126 nan 4.420 nan 0.000 0.267 112 P C -2.533 174.729 177.300 -0.062 0.000 1.200 112 P CA -1.164 61.888 63.100 -0.079 0.000 0.772 112 P CB -0.380 31.258 31.700 -0.105 0.000 0.855 113 P HA 0.100 nan 4.420 nan 0.000 0.265 113 P C 0.997 178.274 177.300 -0.039 0.000 1.193 113 P CA 1.039 64.112 63.100 -0.044 0.000 0.765 113 P CB 0.003 31.679 31.700 -0.040 0.000 0.823 114 G N 1.527 110.308 108.800 -0.032 0.000 2.148 114 G HA2 -0.212 3.749 3.960 0.002 0.000 0.254 114 G HA3 -0.212 3.749 3.960 0.002 0.000 0.254 114 G C 0.191 175.075 174.900 -0.027 0.000 0.981 114 G CA 0.020 45.105 45.100 -0.025 0.000 0.670 114 G HN 0.597 nan 8.290 nan 0.000 0.528 115 T N 1.258 115.794 114.554 -0.031 0.000 2.771 115 T HA 0.650 5.001 4.350 0.002 0.000 0.291 115 T C 0.628 175.323 174.700 -0.009 0.000 0.954 115 T CA 0.503 62.585 62.100 -0.029 0.000 1.045 115 T CB 1.588 70.436 68.868 -0.034 0.000 0.917 115 T HN 1.235 nan 8.240 nan 0.000 0.484 116 A N 3.348 126.154 122.820 -0.022 0.000 2.363 116 A HA 0.645 4.966 4.320 0.002 0.000 0.270 116 A C -0.621 176.961 177.584 -0.004 0.000 1.121 116 A CA -0.485 51.543 52.037 -0.016 0.000 0.800 116 A CB 0.060 19.041 19.000 -0.032 0.000 1.052 116 A HN 0.773 nan 8.150 nan 0.000 0.493 117 F N 2.474 122.345 119.950 -0.132 0.000 2.436 117 F HA 0.718 5.246 4.527 0.002 0.000 0.340 117 F C -0.399 175.297 175.800 -0.173 0.000 1.113 117 F CA -0.872 57.044 58.000 -0.140 0.000 1.022 117 F CB 0.973 39.898 39.000 -0.125 0.000 1.128 117 F HN 0.519 nan 8.300 nan 0.000 0.466 118 I N 4.131 124.128 120.570 -0.955 0.000 2.802 118 I HA 0.515 4.686 4.170 0.002 0.000 0.298 118 I C -1.406 174.170 176.117 -0.902 0.000 1.176 118 I CA -0.225 60.651 61.300 -0.706 0.000 1.025 118 I CB 2.096 39.829 38.000 -0.446 0.000 1.243 118 I HN 0.626 nan 8.210 nan 0.000 0.424 119 S N 3.473 118.865 115.700 -0.514 0.000 2.599 119 S HA 0.602 5.073 4.470 0.002 0.000 0.294 119 S C -0.958 173.530 174.600 -0.187 0.000 1.094 119 S CA -0.753 57.251 58.200 -0.327 0.000 0.931 119 S CB 1.886 65.003 63.200 -0.138 0.000 1.093 119 S HN 0.531 nan 8.310 nan 0.000 0.488 120 S N 1.325 116.923 115.700 -0.170 0.000 2.456 120 S HA 0.340 4.811 4.470 0.002 0.000 0.316 120 S C -0.908 173.428 174.600 -0.439 0.000 1.089 120 S CA -0.544 57.529 58.200 -0.211 0.000 1.101 120 S CB 0.262 63.349 63.200 -0.188 0.000 0.995 120 S HN 0.716 nan 8.310 nan 0.000 0.468 121 H N 2.121 120.910 119.070 -0.468 0.000 2.782 121 H HA 0.287 4.844 4.556 0.001 0.000 0.285 121 H C 0.187 175.259 175.328 -0.428 0.000 1.093 121 H CA -0.125 55.716 56.048 -0.345 0.000 1.410 121 H CB 0.078 29.682 29.762 -0.264 0.000 1.439 121 H HN 0.695 nan 8.280 nan 0.000 0.469 122 H N 4.688 123.386 119.070 -0.619 0.000 2.505 122 H HA 0.206 4.763 4.556 0.002 0.000 0.289 122 H C -0.718 173.975 175.328 -1.057 0.000 1.052 122 H CA -0.150 55.430 56.048 -0.779 0.000 1.156 122 H CB -0.022 29.305 29.762 -0.724 0.000 1.507 122 H HN 0.315 nan 8.280 nan 0.000 0.548 123 F N -0.717 118.986 119.950 -0.412 0.000 2.579 123 F HA 0.232 4.760 4.527 0.003 0.000 0.324 123 F C 1.562 177.280 175.800 -0.136 0.000 1.058 123 F CA -1.150 56.740 58.000 -0.184 0.000 0.944 123 F CB 1.348 40.306 39.000 -0.070 0.000 1.245 123 F HN -0.071 nan 8.300 nan 0.000 0.477 124 T N -3.526 111.092 114.554 0.107 0.000 3.007 124 T HA -0.016 4.335 4.350 0.002 0.000 0.270 124 T C 0.709 175.575 174.700 0.277 0.000 1.107 124 T CA 0.983 63.124 62.100 0.069 0.000 1.118 124 T CB -0.961 67.777 68.868 -0.217 0.000 0.889 124 T HN 0.639 nan 8.240 nan 0.000 0.506 125 T N 0.316 115.048 114.554 0.297 0.000 2.874 125 T HA 0.515 4.866 4.350 0.002 0.000 0.281 125 T C -0.035 174.856 174.700 0.318 0.000 0.994 125 T CA -1.180 61.058 62.100 0.229 0.000 1.015 125 T CB 1.515 70.488 68.868 0.175 0.000 1.028 125 T HN 0.358 nan 8.240 nan 0.000 0.523 126 R N 2.410 122.993 120.500 0.139 0.000 2.489 126 R HA 0.247 4.588 4.340 0.002 0.000 0.287 126 R C -2.212 174.136 176.300 0.080 0.000 1.053 126 R CA -1.196 54.956 56.100 0.087 0.000 1.036 126 R CB -0.182 30.125 30.300 0.011 0.000 0.966 126 R HN 0.464 nan 8.270 nan 0.000 0.432 127 P HA -0.048 nan 4.420 nan 0.000 0.271 127 P C 0.556 177.859 177.300 0.005 0.000 1.216 127 P CA -0.210 62.839 63.100 -0.084 0.000 0.776 127 P CB 1.021 32.476 31.700 -0.409 0.000 0.881 128 V N 3.144 123.090 119.914 0.054 0.000 2.278 128 V HA -0.249 3.872 4.120 0.002 0.000 0.251 128 V C 0.880 176.985 176.094 0.018 0.000 1.062 128 V CA 2.052 64.373 62.300 0.034 0.000 1.038 128 V CB -1.172 30.679 31.823 0.047 0.000 0.646 128 V HN 0.666 nan 8.190 nan 0.000 0.447 129 N N 0.209 118.935 118.700 0.042 0.000 2.898 129 N HA 0.252 4.993 4.740 0.002 0.000 0.245 129 N C -2.193 173.335 175.510 0.030 0.000 1.185 129 N CA -1.057 52.018 53.050 0.042 0.000 0.879 129 N CB 1.407 39.977 38.487 0.138 0.000 1.157 129 N HN 0.265 nan 8.380 nan 0.000 0.503 130 P HA -0.069 nan 4.420 nan 0.000 0.223 130 P C 0.137 177.442 177.300 0.007 0.000 1.151 130 P CA 0.566 63.677 63.100 0.019 0.000 0.787 130 P CB 0.320 32.044 31.700 0.040 0.000 0.788 131 V N 0.772 120.661 119.914 -0.043 0.000 2.572 131 V HA 0.375 4.496 4.120 0.002 0.000 0.291 131 V C 1.634 177.594 176.094 -0.222 0.000 1.039 131 V CA 0.520 62.729 62.300 -0.152 0.000 1.055 131 V CB -0.567 31.173 31.823 -0.138 0.000 0.969 131 V HN 0.444 nan 8.190 nan 0.000 0.482 132 G N 2.835 111.250 108.800 -0.643 0.000 2.305 132 G HA2 -0.279 3.683 3.960 0.002 0.000 0.287 132 G HA3 -0.279 3.683 3.960 0.002 0.000 0.287 132 G C 0.192 175.008 174.900 -0.140 0.000 1.036 132 G CA 0.244 44.898 45.100 -0.745 0.000 0.887 132 G HN 0.953 nan 8.290 nan 0.000 0.505 133 C N 1.035 120.371 119.300 0.059 0.000 2.365 133 C HA 0.918 5.379 4.460 0.002 0.000 0.351 133 C C 1.030 176.055 174.990 0.057 0.000 1.240 133 C CA 0.460 59.468 59.018 -0.017 0.000 2.062 133 C CB 0.714 28.337 27.740 -0.195 0.000 2.387 133 C HN 1.029 nan 8.230 nan 0.000 0.537 134 T N 2.423 116.886 114.554 -0.151 0.000 2.908 134 T HA 0.701 5.053 4.350 0.002 0.000 0.290 134 T C -1.293 173.206 174.700 -0.335 0.000 1.034 134 T CA -0.408 61.637 62.100 -0.091 0.000 1.010 134 T CB 1.220 70.173 68.868 0.142 0.000 1.068 134 T HN 0.646 nan 8.240 nan 0.000 0.481 135 Y N 0.080 120.440 120.300 0.100 0.000 2.499 135 Y HA 0.460 5.011 4.550 0.001 0.000 0.347 135 Y C 1.637 177.564 175.900 0.045 0.000 0.987 135 Y CA -1.113 57.038 58.100 0.084 0.000 1.044 135 Y CB 2.322 40.835 38.460 0.087 0.000 1.245 135 Y HN 0.748 nan 8.280 nan 0.000 0.461 136 S N 0.362 116.166 115.700 0.173 0.000 2.423 136 S HA -0.056 4.415 4.470 0.002 0.000 0.231 136 S C 0.362 175.004 174.600 0.070 0.000 1.014 136 S CA 0.975 59.229 58.200 0.090 0.000 0.965 136 S CB -0.263 62.962 63.200 0.043 0.000 0.785 136 S HN 0.657 nan 8.310 nan 0.000 0.495 137 S N -0.302 115.455 115.700 0.096 0.000 2.596 137 S HA 0.495 4.966 4.470 0.002 0.000 0.270 137 S C 0.191 174.815 174.600 0.039 0.000 1.155 137 S CA -1.159 57.072 58.200 0.051 0.000 0.827 137 S CB 1.433 64.644 63.200 0.018 0.000 1.130 137 S HN 0.109 nan 8.310 nan 0.000 0.467 138 R N 0.555 121.062 120.500 0.012 0.000 2.148 138 R HA 0.032 4.373 4.340 0.002 0.000 0.227 138 R C 2.237 178.516 176.300 -0.036 0.000 1.103 138 R CA 1.240 57.329 56.100 -0.019 0.000 0.983 138 R CB -0.754 29.538 30.300 -0.013 0.000 0.874 138 R HN 0.746 nan 8.270 nan 0.000 0.451 139 A N 1.467 124.275 122.820 -0.019 0.000 1.898 139 A HA -0.206 4.115 4.320 0.002 0.000 0.216 139 A C 2.189 179.762 177.584 -0.020 0.000 1.181 139 A CA 1.100 53.123 52.037 -0.022 0.000 0.620 139 A CB -0.428 18.556 19.000 -0.027 0.000 0.819 139 A HN 0.328 nan 8.150 nan 0.000 0.442 140 Q N -0.378 119.414 119.800 -0.013 0.000 1.993 140 Q HA -0.253 4.088 4.340 0.002 0.000 0.202 140 Q C 2.386 178.322 176.000 -0.108 0.000 0.984 140 Q CA 1.907 57.728 55.803 0.030 0.000 0.837 140 Q CB -0.264 28.541 28.738 0.112 0.000 0.902 140 Q HN 0.655 nan 8.270 nan 0.000 0.423 141 R N -0.157 120.145 120.500 -0.331 0.000 2.133 141 R HA -0.261 4.080 4.340 0.002 0.000 0.245 141 R C 2.181 178.211 176.300 -0.449 0.000 1.137 141 R CA 1.892 57.472 56.100 -0.867 0.000 0.947 141 R CB -0.563 29.386 30.300 -0.585 0.000 0.865 141 R HN 0.372 nan 8.270 nan 0.000 0.437 142 A N 0.028 122.727 122.820 -0.202 0.000 1.873 142 A HA -0.284 4.037 4.320 0.002 0.000 0.218 142 A C 2.060 179.615 177.584 -0.048 0.000 1.193 142 A CA 2.080 54.057 52.037 -0.099 0.000 0.629 142 A CB -1.122 17.853 19.000 -0.041 0.000 0.826 142 A HN 0.736 nan 8.150 nan 0.000 0.447 143 H N -1.083 117.926 119.070 -0.102 0.000 2.421 143 H HA -0.118 4.439 4.556 0.002 0.000 0.298 143 H C 1.564 176.870 175.328 -0.036 0.000 1.087 143 H CA 1.961 57.973 56.048 -0.060 0.000 1.330 143 H CB -0.390 29.336 29.762 -0.060 0.000 1.388 143 H HN 0.423 nan 8.280 nan 0.000 0.526 144 C N -0.341 118.888 119.300 -0.118 0.000 2.697 144 C HA 0.421 4.882 4.460 0.002 0.000 0.267 144 C C 1.814 176.747 174.990 -0.096 0.000 1.278 144 C CA 0.569 59.534 59.018 -0.089 0.000 1.708 144 C CB -0.552 27.259 27.740 0.119 0.000 1.860 144 C HN 0.909 nan 8.230 nan 0.000 0.589 145 G N 0.664 109.387 108.800 -0.129 0.000 2.141 145 G HA2 -0.098 3.863 3.960 0.002 0.000 0.242 145 G HA3 -0.098 3.863 3.960 0.002 0.000 0.242 145 G C 0.337 175.194 174.900 -0.071 0.000 0.982 145 G CA 0.000 45.050 45.100 -0.083 0.000 0.662 145 G HN 0.809 nan 8.290 nan 0.000 0.527 146 G N 0.410 109.099 108.800 -0.184 0.000 2.340 146 G HA2 0.611 4.572 3.960 0.002 0.000 0.245 146 G HA3 0.611 4.572 3.960 0.002 0.000 0.245 146 G C 0.922 175.790 174.900 -0.053 0.000 1.294 146 G CA 0.707 45.736 45.100 -0.118 0.000 0.896 146 G HN 1.171 nan 8.290 nan 0.000 0.522 147 G N 1.062 109.897 108.800 0.058 0.000 2.651 147 G HA2 0.263 4.224 3.960 0.002 0.000 0.260 147 G HA3 0.263 4.224 3.960 0.002 0.000 0.260 147 G C 0.590 175.504 174.900 0.025 0.000 1.216 147 G CA -0.291 44.837 45.100 0.047 0.000 0.913 147 G HN 0.476 nan 8.290 nan 0.000 0.535 148 D N -0.907 119.498 120.400 0.009 0.000 2.183 148 D HA -0.082 4.559 4.640 0.002 0.000 0.203 148 D C 1.439 177.713 176.300 -0.042 0.000 0.969 148 D CA 0.777 54.765 54.000 -0.019 0.000 0.842 148 D CB 0.157 40.948 40.800 -0.015 0.000 0.957 148 D HN 0.383 nan 8.370 nan 0.000 0.484 149 D N 0.244 120.622 120.400 -0.037 0.000 2.319 149 D HA 0.085 4.726 4.640 0.002 0.000 0.230 149 D C -0.314 175.803 176.300 -0.304 0.000 1.094 149 D CA -0.088 53.840 54.000 -0.121 0.000 0.856 149 D CB 0.023 40.789 40.800 -0.055 0.000 0.915 149 D HN -0.049 nan 8.370 nan 0.000 0.517 150 A N 1.561 124.276 122.820 -0.174 0.000 2.320 150 A HA 0.503 4.824 4.320 0.002 0.000 0.287 150 A C -2.420 175.045 177.584 -0.197 0.000 1.181 150 A CA -1.149 50.762 52.037 -0.211 0.000 0.831 150 A CB 0.547 19.703 19.000 0.259 0.000 1.102 150 A HN 0.029 nan 8.150 nan 0.000 0.513 151 P HA 0.306 nan 4.420 nan 0.000 0.279 151 P C -0.705 176.570 177.300 -0.042 0.000 1.239 151 P CA -0.223 62.729 63.100 -0.248 0.000 0.789 151 P CB 1.038 32.525 31.700 -0.354 0.000 0.933 152 V N 5.012 124.906 119.914 -0.035 0.000 2.333 152 V HA 0.352 4.473 4.120 0.002 0.000 0.274 152 V C 0.331 176.403 176.094 -0.037 0.000 1.028 152 V CA -0.133 62.184 62.300 0.029 0.000 0.851 152 V CB 0.224 32.064 31.823 0.029 0.000 1.000 152 V HN 0.393 nan 8.190 nan 0.000 0.456 153 I N 7.531 128.076 120.570 -0.042 0.000 2.468 153 I HA 0.373 4.544 4.170 0.002 0.000 0.284 153 I C -2.242 173.889 176.117 0.023 0.000 1.038 153 I CA -1.975 59.258 61.300 -0.112 0.000 1.083 153 I CB 2.418 40.129 38.000 -0.482 0.000 1.223 153 I HN 0.404 nan 8.210 nan 0.000 0.443 154 P HA -0.015 nan 4.420 nan 0.000 0.270 154 P C -0.214 177.121 177.300 0.058 0.000 1.216 154 P CA -0.083 63.042 63.100 0.042 0.000 0.788 154 P CB 0.583 32.365 31.700 0.136 0.000 0.883 155 I N 2.686 123.218 120.570 -0.063 0.000 2.618 155 I HA 0.048 4.219 4.170 0.002 0.000 0.284 155 I C -1.599 174.543 176.117 0.041 0.000 1.146 155 I CA -1.821 59.475 61.300 -0.006 0.000 1.425 155 I CB -0.537 37.400 38.000 -0.105 0.000 1.383 155 I HN 0.245 nan 8.210 nan 0.000 0.562 156 P HA 0.305 nan 4.420 nan 0.000 0.284 156 P C -0.846 176.579 177.300 0.210 0.000 1.258 156 P CA -0.422 62.816 63.100 0.231 0.000 0.824 156 P CB 2.439 34.297 31.700 0.263 0.000 1.038 157 V N 1.725 121.790 119.914 0.252 0.000 2.612 157 V HA 0.248 4.369 4.120 0.002 0.000 0.301 157 V C -1.280 174.921 176.094 0.178 0.000 1.059 157 V CA -0.634 61.790 62.300 0.207 0.000 0.886 157 V CB 1.620 33.508 31.823 0.108 0.000 1.007 157 V HN 0.485 nan 8.190 nan 0.000 0.426 158 D N 7.958 128.419 120.400 0.101 0.000 2.339 158 D HA 0.424 5.065 4.640 0.002 0.000 0.241 158 D C -1.743 174.515 176.300 -0.070 0.000 1.183 158 D CA -2.035 51.793 54.000 -0.288 0.000 0.859 158 D CB 2.285 42.926 40.800 -0.264 0.000 1.067 158 D HN 0.303 nan 8.370 nan 0.000 0.484 159 P HA -0.058 nan 4.420 nan 0.000 0.220 159 P C 0.911 178.216 177.300 0.009 0.000 1.148 159 P CA 0.835 63.951 63.100 0.026 0.000 0.803 159 P CB 0.220 31.922 31.700 0.002 0.000 0.782 160 A N 0.028 122.798 122.820 -0.083 0.000 2.019 160 A HA -0.175 4.146 4.320 0.002 0.000 0.219 160 A C 2.077 179.606 177.584 -0.092 0.000 1.164 160 A CA 1.204 53.200 52.037 -0.067 0.000 0.644 160 A CB -0.794 18.164 19.000 -0.070 0.000 0.805 160 A HN 0.023 nan 8.150 nan 0.000 0.449 161 R N -1.713 118.689 120.500 -0.163 0.000 2.307 161 R HA 0.096 4.437 4.340 0.002 0.000 0.199 161 R C -0.597 175.281 176.300 -0.704 0.000 1.000 161 R CA 0.461 56.324 56.100 -0.394 0.000 1.023 161 R CB -0.350 29.640 30.300 -0.517 0.000 0.908 161 R HN 0.605 nan 8.270 nan 0.000 0.473 162 Y N -0.573 119.688 120.300 -0.066 0.000 2.634 162 Y HA 0.377 4.928 4.550 0.002 0.000 0.340 162 Y C 0.509 176.378 175.900 -0.053 0.000 1.058 162 Y CA -1.345 56.702 58.100 -0.089 0.000 1.081 162 Y CB 0.749 39.134 38.460 -0.126 0.000 1.295 162 Y HN -0.364 nan 8.280 nan 0.000 0.487 163 R N 1.036 121.614 120.500 0.131 0.000 2.491 163 R HA 0.306 4.647 4.340 0.002 0.000 0.283 163 R C -0.038 176.292 176.300 0.049 0.000 1.072 163 R CA -0.271 55.866 56.100 0.061 0.000 1.048 163 R CB 0.440 30.769 30.300 0.049 0.000 0.983 163 R HN 0.857 nan 8.270 nan 0.000 0.450 164 S N 0.446 116.163 115.700 0.027 0.000 2.767 164 S HA 0.528 4.999 4.470 0.002 0.000 0.300 164 S C 1.175 175.778 174.600 0.006 0.000 1.123 164 S CA -0.313 57.897 58.200 0.016 0.000 0.992 164 S CB 1.582 64.790 63.200 0.013 0.000 1.138 164 S HN 0.527 nan 8.310 nan 0.000 0.550 165 A N 0.896 123.716 122.820 -0.001 0.000 1.883 165 A HA 0.128 4.449 4.320 0.002 0.000 0.217 165 A C 2.318 179.901 177.584 -0.003 0.000 1.186 165 A CA 1.920 53.953 52.037 -0.006 0.000 0.624 165 A CB -1.782 17.212 19.000 -0.010 0.000 0.822 165 A HN 1.470 nan 8.150 nan 0.000 0.444 166 A N -0.572 122.248 122.820 -0.000 0.000 2.186 166 A HA -0.174 4.147 4.320 0.002 0.000 0.219 166 A C 1.552 179.138 177.584 0.003 0.000 1.159 166 A CA 1.773 53.811 52.037 0.001 0.000 0.680 166 A CB -0.487 18.514 19.000 0.002 0.000 0.787 166 A HN 0.485 nan 8.150 nan 0.000 0.467 167 D N -0.928 119.475 120.400 0.005 0.000 2.323 167 D HA 0.003 4.644 4.640 0.002 0.000 0.209 167 D C 0.361 176.666 176.300 0.008 0.000 0.973 167 D CA 0.674 54.679 54.000 0.008 0.000 0.874 167 D CB -0.093 40.715 40.800 0.013 0.000 0.930 167 D HN 0.606 nan 8.370 nan 0.000 0.521 168 Q N -0.849 118.954 119.800 0.005 0.000 2.502 168 Q HA -0.145 4.196 4.340 0.002 0.000 0.273 168 Q C -0.640 175.364 176.000 0.007 0.000 1.127 168 Q CA -0.025 55.780 55.803 0.003 0.000 0.952 168 Q CB -1.959 26.782 28.738 0.005 0.000 1.333 168 Q HN 0.100 nan 8.270 nan 0.000 0.494 169 V N 0.919 120.838 119.914 0.008 0.000 2.455 169 V HA 0.488 4.609 4.120 0.002 0.000 0.273 169 V C 0.839 176.934 176.094 0.003 0.000 1.045 169 V CA 0.357 62.665 62.300 0.013 0.000 0.976 169 V CB 1.170 33.006 31.823 0.022 0.000 0.993 169 V HN 0.379 nan 8.190 nan 0.000 0.475 170 A N 6.541 129.365 122.820 0.007 0.000 2.388 170 A HA 0.492 4.813 4.320 0.002 0.000 0.257 170 A C 0.405 177.981 177.584 -0.014 0.000 1.095 170 A CA -0.587 51.447 52.037 -0.004 0.000 0.791 170 A CB 0.284 19.287 19.000 0.005 0.000 1.029 170 A HN 0.682 nan 8.150 nan 0.000 0.489 171 K N 1.727 122.102 120.400 -0.041 0.000 2.355 171 K HA 0.232 4.553 4.320 0.002 0.000 0.270 171 K C 0.186 176.750 176.600 -0.060 0.000 1.003 171 K CA 0.459 56.698 56.287 -0.080 0.000 0.957 171 K CB 0.497 32.933 32.500 -0.106 0.000 0.939 171 K HN 0.843 nan 8.250 nan 0.000 0.482 172 E N 0.369 120.493 120.200 -0.126 0.000 2.428 172 E HA 0.181 4.532 4.350 0.002 0.000 0.259 172 E C -0.083 176.431 176.600 -0.143 0.000 0.930 172 E CA -0.813 55.539 56.400 -0.081 0.000 0.823 172 E CB 0.781 30.507 29.700 0.044 0.000 1.403 172 E HN 0.291 nan 8.360 nan 0.000 0.415 173 D N -0.027 120.349 120.400 -0.039 0.000 2.317 173 D HA 0.035 4.676 4.640 0.002 0.000 0.211 173 D C 0.368 176.650 176.300 -0.030 0.000 0.966 173 D CA 0.551 54.541 54.000 -0.017 0.000 0.876 173 D CB -0.051 40.772 40.800 0.037 0.000 0.927 173 D HN 0.213 nan 8.370 nan 0.000 0.519 174 F N 0.376 120.358 119.950 0.053 0.000 2.380 174 F HA 0.418 4.946 4.527 0.002 0.000 0.325 174 F C 0.175 176.020 175.800 0.075 0.000 1.136 174 F CA -1.234 56.794 58.000 0.046 0.000 1.171 174 F CB 0.383 39.411 39.000 0.047 0.000 1.230 174 F HN -0.358 nan 8.300 nan 0.000 0.554 175 L N 2.549 123.944 121.223 0.287 0.000 2.360 175 L HA 0.562 4.903 4.340 0.002 0.000 0.271 175 L C -0.718 176.404 176.870 0.419 0.000 1.057 175 L CA -1.117 53.876 54.840 0.256 0.000 0.803 175 L CB 1.539 43.712 42.059 0.190 0.000 1.207 175 L HN 0.689 nan 8.230 nan 0.000 0.445 176 L N 1.933 123.357 121.223 0.334 0.000 2.362 176 L HA 0.532 4.873 4.340 0.002 0.000 0.275 176 L C -1.211 175.808 176.870 0.250 0.000 0.998 176 L CA -0.126 54.912 54.840 0.330 0.000 0.820 176 L CB 1.793 44.062 42.059 0.350 0.000 1.270 176 L HN 0.377 nan 8.230 nan 0.000 0.415 177 F N 6.195 126.195 119.950 0.084 0.000 2.444 177 F HA 0.677 5.205 4.527 0.001 0.000 0.342 177 F C -0.883 174.944 175.800 0.045 0.000 1.121 177 F CA -0.612 57.417 58.000 0.050 0.000 0.997 177 F CB 1.343 40.366 39.000 0.038 0.000 1.130 177 F HN 0.367 nan 8.300 nan 0.000 0.454 178 M N 6.492 125.782 119.600 -0.515 0.000 2.053 178 M HA 0.549 5.030 4.480 0.002 0.000 0.297 178 M C -0.442 175.495 176.300 -0.605 0.000 0.921 178 M CA -0.289 54.781 55.300 -0.384 0.000 0.918 178 M CB 1.119 33.610 32.600 -0.181 0.000 1.499 178 M HN 0.925 nan 8.290 nan 0.000 0.422 179 G N 3.029 111.558 108.800 -0.451 0.000 2.315 179 G HA2 0.254 4.215 3.960 0.002 0.000 0.294 179 G HA3 0.254 4.215 3.960 0.002 0.000 0.294 179 G C -1.630 173.259 174.900 -0.019 0.000 1.300 179 G CA -1.213 43.744 45.100 -0.237 0.000 0.843 179 G HN 0.714 nan 8.290 nan 0.000 0.527 180 R N -0.302 120.144 120.500 -0.091 0.000 2.442 180 R HA 0.445 4.786 4.340 0.002 0.000 0.291 180 R C -0.115 176.250 176.300 0.107 0.000 1.069 180 R CA -0.604 55.365 56.100 -0.219 0.000 1.022 180 R CB 1.146 31.166 30.300 -0.467 0.000 0.976 180 R HN 0.184 nan 8.270 nan 0.000 0.443 181 V N 3.488 123.475 119.914 0.122 0.000 2.180 181 V HA 0.031 4.152 4.120 0.002 0.000 0.238 181 V C -0.222 175.998 176.094 0.211 0.000 1.337 181 V CA 0.543 62.950 62.300 0.178 0.000 1.338 181 V CB -0.732 31.205 31.823 0.190 0.000 1.431 181 V HN 0.777 nan 8.190 nan 0.000 0.498 182 S N 4.793 120.527 115.700 0.056 0.000 2.549 182 S HA 0.471 4.942 4.470 0.002 0.000 0.280 182 S C -1.951 172.354 174.600 -0.492 0.000 1.109 182 S CA -0.926 57.133 58.200 -0.234 0.000 0.905 182 S CB 2.448 65.522 63.200 -0.210 0.000 1.081 182 S HN 0.264 nan 8.310 nan 0.000 0.477 183 P HA -0.200 nan 4.420 nan 0.000 0.217 183 P C 1.296 178.446 177.300 -0.249 0.000 1.148 183 P CA 1.292 63.999 63.100 -0.655 0.000 0.828 183 P CB -0.123 31.243 31.700 -0.557 0.000 0.783 184 H N -1.697 117.143 119.070 -0.382 0.000 2.470 184 H HA 0.152 4.709 4.556 0.003 0.000 0.289 184 H C 1.183 176.310 175.328 -0.336 0.000 1.033 184 H CA 0.858 56.615 56.048 -0.484 0.000 1.331 184 H CB -0.535 28.590 29.762 -1.062 0.000 1.414 184 H HN 0.006 nan 8.280 nan 0.000 0.545 185 K N 0.791 120.788 120.400 -0.672 0.000 2.432 185 K HA 0.071 4.392 4.320 0.002 0.000 0.196 185 K C 1.273 177.968 176.600 0.158 0.000 1.038 185 K CA 0.617 56.801 56.287 -0.172 0.000 0.986 185 K CB -0.508 31.958 32.500 -0.057 0.000 0.782 185 K HN 0.643 nan 8.250 nan 0.000 0.485 186 G N 0.842 109.686 108.800 0.074 0.000 2.198 186 G HA2 -0.337 3.625 3.960 0.002 0.000 0.260 186 G HA3 -0.337 3.625 3.960 0.002 0.000 0.260 186 G C 1.103 176.029 174.900 0.044 0.000 1.025 186 G CA 0.720 45.905 45.100 0.141 0.000 0.769 186 G HN 0.379 nan 8.290 nan 0.000 0.507 187 A N -0.547 122.169 122.820 -0.172 0.000 1.917 187 A HA 0.056 4.377 4.320 0.002 0.000 0.219 187 A C 2.411 179.798 177.584 -0.328 0.000 1.182 187 A CA 2.299 53.938 52.037 -0.662 0.000 0.633 187 A CB -0.260 18.270 19.000 -0.783 0.000 0.819 187 A HN 1.434 nan 8.150 nan 0.000 0.448 188 L N -0.311 120.815 121.223 -0.162 0.000 2.046 188 L HA -0.157 4.184 4.340 0.002 0.000 0.208 188 L C 2.156 179.000 176.870 -0.043 0.000 1.077 188 L CA 2.600 57.369 54.840 -0.118 0.000 0.747 188 L CB -0.487 41.550 42.059 -0.035 0.000 0.896 188 L HN 0.432 nan 8.230 nan 0.000 0.432 189 E N -0.107 120.130 120.200 0.061 0.000 2.106 189 E HA -0.143 4.208 4.350 0.002 0.000 0.192 189 E C 2.229 178.932 176.600 0.172 0.000 0.984 189 E CA 1.272 57.770 56.400 0.164 0.000 0.806 189 E CB -0.472 29.372 29.700 0.241 0.000 0.750 189 E HN 0.640 nan 8.360 nan 0.000 0.458 190 A N 1.215 124.075 122.820 0.067 0.000 1.883 190 A HA -0.188 4.133 4.320 0.002 0.000 0.217 190 A C 2.408 179.991 177.584 -0.001 0.000 1.186 190 A CA 2.038 54.113 52.037 0.063 0.000 0.624 190 A CB -1.024 18.012 19.000 0.059 0.000 0.822 190 A HN 0.309 nan 8.150 nan 0.000 0.444 191 A N -0.525 122.203 122.820 -0.153 0.000 1.972 191 A HA 0.163 4.484 4.320 0.002 0.000 0.219 191 A C 2.411 179.641 177.584 -0.589 0.000 1.169 191 A CA 2.092 53.950 52.037 -0.299 0.000 0.635 191 A CB -0.795 18.019 19.000 -0.310 0.000 0.810 191 A HN 1.073 nan 8.150 nan 0.000 0.446 192 A N -1.700 120.785 122.820 -0.558 0.000 1.970 192 A HA 0.161 4.482 4.320 0.002 0.000 0.216 192 A C 1.948 179.581 177.584 0.082 0.000 1.170 192 A CA 1.179 52.930 52.037 -0.476 0.000 0.645 192 A CB -0.539 18.377 19.000 -0.140 0.000 0.816 192 A HN 0.529 nan 8.150 nan 0.000 0.447 193 F N 0.950 120.898 119.950 -0.003 0.000 2.060 193 F HA -0.001 4.527 4.527 0.002 0.000 0.295 193 F C 2.640 178.360 175.800 -0.135 0.000 1.120 193 F CA 1.260 59.131 58.000 -0.216 0.000 1.205 193 F CB -0.600 38.119 39.000 -0.467 0.000 0.986 193 F HN 0.246 nan 8.300 nan 0.000 0.470 194 A N -0.369 122.484 122.820 0.055 0.000 1.940 194 A HA -0.358 3.963 4.320 0.002 0.000 0.221 194 A C 2.392 179.933 177.584 -0.072 0.000 1.190 194 A CA 2.269 54.298 52.037 -0.013 0.000 0.647 194 A CB -1.685 17.348 19.000 0.056 0.000 0.821 194 A HN 0.725 nan 8.150 nan 0.000 0.457 195 H N -0.261 118.725 119.070 -0.141 0.000 2.421 195 H HA -0.016 4.541 4.556 0.002 0.000 0.298 195 H C 2.247 177.513 175.328 -0.103 0.000 1.087 195 H CA 1.514 57.513 56.048 -0.082 0.000 1.330 195 H CB -0.160 29.595 29.762 -0.012 0.000 1.388 195 H HN 0.438 nan 8.280 nan 0.000 0.526 196 A N 0.332 123.058 122.820 -0.156 0.000 1.933 196 A HA -0.147 4.174 4.320 0.002 0.000 0.218 196 A C 2.674 180.048 177.584 -0.350 0.000 1.175 196 A CA 1.340 53.234 52.037 -0.239 0.000 0.628 196 A CB -0.985 17.879 19.000 -0.227 0.000 0.814 196 A HN 0.620 nan 8.150 nan 0.000 0.444 197 C N -1.127 117.910 119.300 -0.438 0.000 2.562 197 C HA 0.411 4.872 4.460 0.002 0.000 0.266 197 C C 1.926 176.768 174.990 -0.247 0.000 1.382 197 C CA -0.041 58.760 59.018 -0.361 0.000 1.742 197 C CB -1.313 26.188 27.740 -0.398 0.000 1.812 197 C HN 1.095 nan 8.230 nan 0.000 0.559 198 G N 1.421 110.074 108.800 -0.245 0.000 2.221 198 G HA2 -0.243 3.718 3.960 0.002 0.000 0.265 198 G HA3 -0.243 3.718 3.960 0.002 0.000 0.265 198 G C -0.092 174.737 174.900 -0.118 0.000 1.041 198 G CA -0.019 44.967 45.100 -0.189 0.000 0.807 198 G HN 0.656 nan 8.290 nan 0.000 0.502 199 R N -0.895 119.545 120.500 -0.099 0.000 2.803 199 R HA 0.554 4.895 4.340 0.002 0.000 0.276 199 R C 0.108 176.419 176.300 0.019 0.000 0.978 199 R CA -1.241 54.831 56.100 -0.046 0.000 0.939 199 R CB 1.072 31.326 30.300 -0.077 0.000 1.179 199 R HN 0.038 nan 8.270 nan 0.000 0.472 200 R N 1.414 121.955 120.500 0.068 0.000 2.590 200 R HA 0.114 4.455 4.340 0.002 0.000 0.274 200 R C -0.328 176.054 176.300 0.137 0.000 1.061 200 R CA -0.433 55.727 56.100 0.100 0.000 1.081 200 R CB 0.073 30.445 30.300 0.121 0.000 0.984 200 R HN 0.346 nan 8.270 nan 0.000 0.448 201 L N 3.587 124.870 121.223 0.100 0.000 2.280 201 L HA 0.267 4.608 4.340 0.002 0.000 0.287 201 L C -0.664 176.245 176.870 0.064 0.000 1.023 201 L CA -0.499 54.410 54.840 0.116 0.000 0.819 201 L CB 1.611 43.715 42.059 0.073 0.000 1.212 201 L HN 0.267 nan 8.230 nan 0.000 0.420 202 V N 6.415 126.354 119.914 0.041 0.000 2.508 202 V HA 0.090 4.211 4.120 0.002 0.000 0.281 202 V C 0.190 176.324 176.094 0.067 0.000 1.041 202 V CA -0.174 62.088 62.300 -0.064 0.000 1.016 202 V CB 1.099 32.708 31.823 -0.356 0.000 0.984 202 V HN 0.608 nan 8.190 nan 0.000 0.478 203 L N 6.409 127.676 121.223 0.073 0.000 2.417 203 L HA 0.643 4.984 4.340 0.002 0.000 0.258 203 L C 0.532 177.516 176.870 0.191 0.000 1.088 203 L CA 0.094 55.028 54.840 0.156 0.000 0.975 203 L CB 0.415 42.512 42.059 0.063 0.000 1.341 203 L HN 0.696 nan 8.230 nan 0.000 0.431 204 A N 3.018 125.966 122.820 0.214 0.000 2.289 204 A HA 0.866 5.187 4.320 0.002 0.000 0.298 204 A C 0.388 178.086 177.584 0.189 0.000 1.208 204 A CA 0.399 52.524 52.037 0.147 0.000 0.845 204 A CB 0.268 19.318 19.000 0.083 0.000 1.125 204 A HN 0.908 nan 8.150 nan 0.000 0.517 205 G N 2.294 111.178 108.800 0.141 0.000 2.347 205 G HA2 0.419 4.380 3.960 0.002 0.000 0.303 205 G HA3 0.419 4.380 3.960 0.002 0.000 0.303 205 G C -3.562 171.341 174.900 0.006 0.000 1.481 205 G CA -0.736 44.418 45.100 0.089 0.000 0.914 205 G HN 0.540 nan 8.290 nan 0.000 0.638 206 P HA 0.434 nan 4.420 nan 0.000 0.267 206 P C -0.187 176.980 177.300 -0.223 0.000 1.209 206 P CA 0.225 63.140 63.100 -0.308 0.000 0.763 206 P CB 1.365 32.568 31.700 -0.829 0.000 0.816 207 A N 3.912 126.724 122.820 -0.013 0.000 2.394 207 A HA 0.395 4.716 4.320 0.002 0.000 0.333 207 A C -0.084 177.653 177.584 0.255 0.000 1.397 207 A CA -0.554 51.525 52.037 0.070 0.000 0.884 207 A CB -0.219 18.741 19.000 -0.066 0.000 1.147 207 A HN 0.503 nan 8.150 nan 0.000 0.505 208 W N 0.552 121.828 121.300 -0.041 0.000 2.975 208 W HA 0.199 4.860 4.660 0.001 0.000 0.316 208 W C 0.052 176.566 176.519 -0.009 0.000 1.131 208 W CA -0.256 57.064 57.345 -0.043 0.000 1.624 208 W CB 0.410 29.846 29.460 -0.039 0.000 1.038 208 W HN 0.660 nan 8.180 nan 0.000 0.571 209 E N 1.070 121.423 120.200 0.256 0.000 2.070 209 E HA 0.146 4.497 4.350 0.002 0.000 0.261 209 E C -1.879 174.853 176.600 0.220 0.000 0.926 209 E CA -1.601 54.921 56.400 0.204 0.000 0.760 209 E CB 1.467 31.279 29.700 0.187 0.000 1.133 209 E HN -0.152 nan 8.360 nan 0.000 0.420 210 P HA -0.189 nan 4.420 nan 0.000 0.215 210 P C 0.799 178.221 177.300 0.203 0.000 1.157 210 P CA 1.139 64.323 63.100 0.140 0.000 0.863 210 P CB 0.368 32.108 31.700 0.067 0.000 0.787 211 E N -1.397 118.900 120.200 0.162 0.000 2.058 211 E HA -0.237 4.114 4.350 0.002 0.000 0.194 211 E C 2.063 178.772 176.600 0.181 0.000 0.997 211 E CA 1.195 57.682 56.400 0.144 0.000 0.801 211 E CB -1.127 28.639 29.700 0.110 0.000 0.746 211 E HN 0.300 nan 8.360 nan 0.000 0.450 212 Y N 0.080 120.433 120.300 0.088 0.000 2.224 212 Y HA -0.214 4.337 4.550 0.002 0.000 0.289 212 Y C 1.966 177.914 175.900 0.080 0.000 1.146 212 Y CA 1.301 59.441 58.100 0.066 0.000 1.182 212 Y CB -0.333 38.162 38.460 0.058 0.000 0.983 212 Y HN 0.102 nan 8.280 nan 0.000 0.524 213 F N 1.109 121.045 119.950 -0.024 0.000 2.102 213 F HA -0.217 4.310 4.527 0.001 0.000 0.298 213 F C 1.996 177.729 175.800 -0.112 0.000 1.105 213 F CA 2.272 60.208 58.000 -0.106 0.000 1.239 213 F CB -0.453 38.547 39.000 0.000 0.000 0.991 213 F HN 0.006 nan 8.300 nan 0.000 0.474 214 D N 0.001 120.468 120.400 0.112 0.000 2.264 214 D HA -0.167 4.474 4.640 0.002 0.000 0.208 214 D C 2.100 178.324 176.300 -0.127 0.000 0.966 214 D CA 1.082 55.085 54.000 0.005 0.000 0.864 214 D CB -0.329 40.530 40.800 0.098 0.000 0.933 214 D HN 0.564 nan 8.370 nan 0.000 0.499 215 E N 0.295 120.411 120.200 -0.140 0.000 2.140 215 E HA -0.048 4.303 4.350 0.002 0.000 0.191 215 E C 2.237 178.696 176.600 -0.235 0.000 0.973 215 E CA 0.030 56.339 56.400 -0.151 0.000 0.829 215 E CB 0.173 29.825 29.700 -0.080 0.000 0.781 215 E HN 0.189 nan 8.360 nan 0.000 0.466 216 I N 1.564 121.928 120.570 -0.344 0.000 2.091 216 I HA -0.341 3.830 4.170 0.002 0.000 0.239 216 I C 2.948 178.900 176.117 -0.275 0.000 1.061 216 I CA 2.083 63.189 61.300 -0.324 0.000 1.317 216 I CB -0.747 36.951 38.000 -0.503 0.000 1.031 216 I HN 0.291 nan 8.210 nan 0.000 0.401 217 T N -0.899 113.417 114.554 -0.397 0.000 2.746 217 T HA -0.245 4.106 4.350 0.002 0.000 0.267 217 T C 2.051 176.620 174.700 -0.217 0.000 1.039 217 T CA 1.286 63.199 62.100 -0.312 0.000 1.142 217 T CB -0.470 68.174 68.868 -0.373 0.000 0.866 217 T HN 0.239 nan 8.240 nan 0.000 0.444 218 R N 0.733 121.111 120.500 -0.204 0.000 2.096 218 R HA -0.060 4.281 4.340 0.002 0.000 0.240 218 R C 2.916 179.066 176.300 -0.250 0.000 1.139 218 R CA 1.746 57.739 56.100 -0.178 0.000 0.952 218 R CB -0.129 30.085 30.300 -0.143 0.000 0.854 218 R HN 0.442 nan 8.270 nan 0.000 0.436 219 R N -1.945 118.346 120.500 -0.349 0.000 2.127 219 R HA -0.044 4.297 4.340 0.002 0.000 0.217 219 R C 0.407 176.155 176.300 -0.920 0.000 1.074 219 R CA 0.943 56.653 56.100 -0.651 0.000 0.991 219 R CB 0.384 30.216 30.300 -0.780 0.000 0.895 219 R HN 0.280 nan 8.270 nan 0.000 0.450 220 Y N -1.460 118.718 120.300 -0.203 0.000 2.712 220 Y HA 0.289 4.839 4.550 0.001 0.000 0.250 220 Y C 1.415 177.225 175.900 -0.151 0.000 1.101 220 Y CA -0.585 57.395 58.100 -0.200 0.000 1.118 220 Y CB 0.542 38.892 38.460 -0.184 0.000 1.203 220 Y HN 0.022 nan 8.280 nan 0.000 0.587 221 G N 0.535 109.292 108.800 -0.072 0.000 2.507 221 G HA2 -0.329 3.632 3.960 0.002 0.000 0.221 221 G HA3 -0.329 3.632 3.960 0.002 0.000 0.221 221 G C 1.733 176.621 174.900 -0.021 0.000 1.119 221 G CA 1.684 46.742 45.100 -0.071 0.000 0.751 221 G HN 0.469 nan 8.290 nan 0.000 0.574 222 S N -1.263 114.445 115.700 0.013 0.000 2.558 222 S HA 0.098 4.569 4.470 0.002 0.000 0.217 222 S C 1.962 176.604 174.600 0.070 0.000 0.975 222 S CA 1.315 59.539 58.200 0.040 0.000 0.912 222 S CB 0.178 63.410 63.200 0.052 0.000 0.776 222 S HN 0.201 nan 8.310 nan 0.000 0.526 223 T N 1.975 116.586 114.554 0.095 0.000 2.953 223 T HA 0.225 4.576 4.350 0.002 0.000 0.247 223 T C 0.741 175.472 174.700 0.051 0.000 1.029 223 T CA 0.769 62.930 62.100 0.101 0.000 1.144 223 T CB 0.017 68.978 68.868 0.155 0.000 0.870 223 T HN 0.493 nan 8.240 nan 0.000 0.446 224 V N 1.560 121.487 119.914 0.022 0.000 2.509 224 V HA 0.515 4.636 4.120 0.002 0.000 0.284 224 V C -0.475 175.608 176.094 -0.018 0.000 1.047 224 V CA -0.810 61.482 62.300 -0.013 0.000 0.952 224 V CB 1.406 33.190 31.823 -0.066 0.000 0.988 224 V HN 0.309 nan 8.190 nan 0.000 0.469 225 E N 7.401 127.594 120.200 -0.012 0.000 2.101 225 E HA 0.479 4.830 4.350 0.002 0.000 0.260 225 E C -2.695 173.912 176.600 0.012 0.000 0.897 225 E CA -2.465 53.929 56.400 -0.010 0.000 0.744 225 E CB 1.717 31.397 29.700 -0.034 0.000 1.140 225 E HN 0.721 nan 8.360 nan 0.000 0.419 226 P HA 0.106 nan 4.420 nan 0.000 0.282 226 P C 0.343 177.707 177.300 0.108 0.000 1.262 226 P CA 0.049 63.231 63.100 0.137 0.000 0.773 226 P CB 0.655 32.539 31.700 0.307 0.000 0.879 227 I N -0.676 119.948 120.570 0.091 0.000 4.227 227 I HA 0.454 4.625 4.170 0.002 0.000 0.334 227 I C 0.689 176.844 176.117 0.063 0.000 1.341 227 I CA -0.206 61.127 61.300 0.055 0.000 1.123 227 I CB 0.082 38.091 38.000 0.015 0.000 1.097 227 I HN 0.499 nan 8.210 nan 0.000 0.399 228 G N 2.286 111.137 108.800 0.084 0.000 2.828 228 G HA2 -0.266 3.695 3.960 0.002 0.000 0.463 228 G HA3 -0.266 3.695 3.960 0.002 0.000 0.463 228 G C -0.407 174.535 174.900 0.071 0.000 1.394 228 G CA -0.036 45.106 45.100 0.070 0.000 0.862 228 G HN 0.672 nan 8.290 nan 0.000 0.540 229 E N -0.831 119.406 120.200 0.063 0.000 2.608 229 E HA 0.281 4.632 4.350 0.002 0.000 0.259 229 E C 0.989 177.637 176.600 0.079 0.000 0.951 229 E CA 0.457 56.898 56.400 0.068 0.000 0.945 229 E CB 0.257 30.000 29.700 0.072 0.000 0.916 229 E HN 1.373 nan 8.360 nan 0.000 0.477 230 V N 1.263 121.230 119.914 0.088 0.000 3.046 230 V HA 0.988 5.109 4.120 0.002 0.000 0.316 230 V C 0.274 176.431 176.094 0.105 0.000 1.104 230 V CA -0.129 62.221 62.300 0.083 0.000 1.006 230 V CB 1.865 33.728 31.823 0.066 0.000 1.058 230 V HN 0.731 nan 8.190 nan 0.000 0.440 231 G N -0.824 108.034 108.800 0.098 0.000 2.645 231 G HA2 0.706 4.667 3.960 0.002 0.000 0.292 231 G HA3 0.706 4.667 3.960 0.002 0.000 0.292 231 G C 0.239 175.199 174.900 0.101 0.000 1.415 231 G CA 0.190 45.360 45.100 0.116 0.000 0.785 231 G HN 1.871 nan 8.290 nan 0.000 0.483 232 G N 0.168 109.035 108.800 0.111 0.000 2.627 232 G HA2 -0.331 3.630 3.960 0.002 0.000 0.400 232 G HA3 -0.331 3.630 3.960 0.002 0.000 0.400 232 G C 1.191 176.135 174.900 0.073 0.000 1.334 232 G CA 1.312 46.466 45.100 0.090 0.000 0.960 232 G HN 0.770 nan 8.290 nan 0.000 0.533 233 E N 0.001 120.233 120.200 0.052 0.000 2.097 233 E HA -0.175 4.176 4.350 0.002 0.000 0.196 233 E C 2.523 179.152 176.600 0.049 0.000 1.000 233 E CA 1.408 57.834 56.400 0.044 0.000 0.804 233 E CB -0.394 29.326 29.700 0.034 0.000 0.740 233 E HN 0.580 nan 8.360 nan 0.000 0.454 234 R N 0.739 121.269 120.500 0.050 0.000 2.096 234 R HA -0.156 4.185 4.340 0.002 0.000 0.240 234 R C 2.540 178.875 176.300 0.058 0.000 1.139 234 R CA 1.771 57.901 56.100 0.049 0.000 0.952 234 R CB -0.146 30.179 30.300 0.043 0.000 0.854 234 R HN 0.048 nan 8.270 nan 0.000 0.436 235 R N 0.445 120.984 120.500 0.065 0.000 2.083 235 R HA -0.149 4.192 4.340 0.002 0.000 0.237 235 R C 2.249 178.587 176.300 0.064 0.000 1.137 235 R CA 1.674 57.813 56.100 0.065 0.000 0.951 235 R CB -0.259 30.090 30.300 0.082 0.000 0.851 235 R HN 0.274 nan 8.270 nan 0.000 0.434 236 L N 0.323 121.586 121.223 0.067 0.000 2.072 236 L HA -0.144 4.197 4.340 0.002 0.000 0.205 236 L C 1.963 178.878 176.870 0.075 0.000 1.079 236 L CA 1.125 56.012 54.840 0.079 0.000 0.752 236 L CB -0.560 41.532 42.059 0.055 0.000 0.906 236 L HN 0.198 nan 8.230 nan 0.000 0.436 237 D N 0.496 120.938 120.400 0.070 0.000 2.123 237 D HA -0.168 4.473 4.640 0.002 0.000 0.196 237 D C 2.386 178.757 176.300 0.119 0.000 0.992 237 D CA 1.187 55.235 54.000 0.080 0.000 0.833 237 D CB -0.254 40.589 40.800 0.071 0.000 0.954 237 D HN 0.227 nan 8.370 nan 0.000 0.455 238 L N 0.090 121.388 121.223 0.124 0.000 2.046 238 L HA -0.139 4.202 4.340 0.002 0.000 0.208 238 L C 2.531 179.517 176.870 0.193 0.000 1.077 238 L CA 0.690 55.647 54.840 0.195 0.000 0.747 238 L CB -0.321 41.810 42.059 0.119 0.000 0.896 238 L HN 0.033 nan 8.230 nan 0.000 0.432 239 L N -0.667 120.613 121.223 0.094 0.000 2.083 239 L HA -0.207 4.134 4.340 0.002 0.000 0.209 239 L C 2.782 179.662 176.870 0.016 0.000 1.083 239 L CA 1.231 56.091 54.840 0.032 0.000 0.752 239 L CB -0.666 41.376 42.059 -0.028 0.000 0.899 239 L HN 0.249 nan 8.230 nan 0.000 0.433 240 A N -0.366 122.475 122.820 0.035 0.000 1.929 240 A HA -0.152 4.169 4.320 0.002 0.000 0.216 240 A C 2.474 180.049 177.584 -0.015 0.000 1.176 240 A CA 1.716 53.758 52.037 0.008 0.000 0.628 240 A CB -0.465 18.552 19.000 0.028 0.000 0.816 240 A HN 0.495 nan 8.150 nan 0.000 0.444 241 S N -0.307 115.406 115.700 0.021 0.000 2.458 241 S HA 0.476 4.947 4.470 0.002 0.000 0.223 241 S C 1.147 175.599 174.600 -0.246 0.000 1.019 241 S CA 0.395 58.580 58.200 -0.026 0.000 0.937 241 S CB -0.698 62.571 63.200 0.115 0.000 0.788 241 S HN 0.882 nan 8.310 nan 0.000 0.511 242 A N 1.748 124.406 122.820 -0.272 0.000 2.520 242 A HA 0.243 4.564 4.320 0.002 0.000 0.235 242 A C 0.972 178.322 177.584 -0.389 0.000 1.065 242 A CA 0.419 52.062 52.037 -0.656 0.000 0.764 242 A CB -0.345 18.572 19.000 -0.139 0.000 1.002 242 A HN 0.622 nan 8.150 nan 0.000 0.502 243 H N 1.355 120.142 119.070 -0.472 0.000 2.270 243 H HA 0.199 4.756 4.556 0.002 0.000 0.299 243 H C 0.798 176.046 175.328 -0.134 0.000 1.077 243 H CA 2.265 58.171 56.048 -0.236 0.000 1.294 243 H CB 0.083 29.733 29.762 -0.187 0.000 1.371 243 H HN 0.877 nan 8.280 nan 0.000 0.491 244 A N -0.030 122.843 122.820 0.088 0.000 2.475 244 A HA 0.557 4.878 4.320 0.002 0.000 0.301 244 A C -1.297 176.313 177.584 0.043 0.000 1.059 244 A CA -0.682 51.389 52.037 0.056 0.000 0.710 244 A CB 1.752 20.832 19.000 0.134 0.000 1.288 244 A HN 0.137 nan 8.150 nan 0.000 0.408 245 V N 2.613 122.532 119.914 0.008 0.000 2.407 245 V HA 0.303 4.424 4.120 0.002 0.000 0.278 245 V C -0.206 175.885 176.094 -0.005 0.000 1.037 245 V CA -0.235 62.072 62.300 0.012 0.000 0.900 245 V CB 1.108 32.911 31.823 -0.034 0.000 0.983 245 V HN 0.671 nan 8.190 nan 0.000 0.459 246 L N 4.951 126.196 121.223 0.037 0.000 2.260 246 L HA 0.666 5.007 4.340 0.002 0.000 0.289 246 L C 0.388 177.287 176.870 0.049 0.000 1.057 246 L CA -0.276 54.577 54.840 0.023 0.000 0.811 246 L CB 1.085 43.198 42.059 0.090 0.000 1.184 246 L HN 0.699 nan 8.230 nan 0.000 0.429 247 A N 6.099 128.918 122.820 -0.002 0.000 2.664 247 A HA 0.583 4.904 4.320 0.002 0.000 0.338 247 A C 0.206 177.831 177.584 0.069 0.000 1.280 247 A CA -0.471 51.578 52.037 0.020 0.000 0.809 247 A CB 0.433 19.413 19.000 -0.033 0.000 1.114 247 A HN 0.709 nan 8.150 nan 0.000 0.479 248 M N 2.072 121.765 119.600 0.155 0.000 2.972 248 M HA 0.177 4.658 4.480 0.002 0.000 0.323 248 M C 0.051 176.488 176.300 0.229 0.000 1.213 248 M CA 0.027 55.432 55.300 0.175 0.000 0.935 248 M CB -0.592 32.117 32.600 0.181 0.000 1.289 248 M HN 0.515 nan 8.290 nan 0.000 0.525 249 S N 1.729 117.573 115.700 0.240 0.000 2.579 249 S HA 0.319 4.790 4.470 0.002 0.000 0.275 249 S C 0.413 175.231 174.600 0.363 0.000 1.345 249 S CA -0.319 58.048 58.200 0.280 0.000 1.031 249 S CB 0.947 64.385 63.200 0.396 0.000 0.892 249 S HN 0.392 nan 8.310 nan 0.000 0.529 250 Q N 0.330 120.306 119.800 0.292 0.000 2.394 250 Q HA 0.502 4.843 4.340 0.002 0.000 0.273 250 Q C -0.916 175.130 176.000 0.077 0.000 1.089 250 Q CA -0.812 55.081 55.803 0.151 0.000 0.812 250 Q CB 2.075 30.848 28.738 0.058 0.000 1.353 250 Q HN 0.764 nan 8.270 nan 0.000 0.438 251 A N 2.086 124.729 122.820 -0.295 0.000 2.906 251 A HA 0.400 4.721 4.320 0.002 0.000 0.289 251 A C 0.437 177.974 177.584 -0.079 0.000 1.675 251 A CA -0.279 51.674 52.037 -0.141 0.000 1.372 251 A CB -0.962 17.861 19.000 -0.294 0.000 1.091 251 A HN 0.437 nan 8.150 nan 0.000 0.579 252 V N -0.373 119.578 119.914 0.062 0.000 3.096 252 V HA 0.771 4.892 4.120 0.002 0.000 0.319 252 V C 0.412 176.562 176.094 0.093 0.000 1.103 252 V CA -0.632 61.691 62.300 0.038 0.000 1.016 252 V CB 1.018 32.841 31.823 0.000 0.000 1.090 252 V HN 0.478 nan 8.190 nan 0.000 0.449 259 I N 2.567 123.222 120.570 0.142 0.000 3.352 259 I HA -0.160 4.011 4.170 0.002 0.000 0.344 259 I C 0.909 177.103 176.117 0.128 0.000 1.229 259 I CA 0.318 61.698 61.300 0.134 0.000 1.458 259 I CB 0.460 38.509 38.000 0.081 0.000 1.321 259 I HN 0.548 nan 8.210 nan 0.000 0.494 260 W N 8.043 129.334 121.300 -0.015 0.000 2.469 260 W HA 0.203 4.864 4.660 0.001 0.000 0.321 260 W C -0.587 175.882 176.519 -0.084 0.000 1.415 260 W CA -0.476 56.859 57.345 -0.016 0.000 1.308 260 W CB 1.070 30.555 29.460 0.042 0.000 1.368 260 W HN 0.504 nan 8.180 nan 0.000 0.546 261 C N 7.669 126.397 119.300 -0.952 0.000 2.293 261 C HA 0.186 4.647 4.460 0.002 0.000 0.323 261 C C 0.115 174.548 174.990 -0.927 0.000 1.240 261 C CA -0.667 57.874 59.018 -0.795 0.000 1.497 261 C CB 0.048 27.200 27.740 -0.979 0.000 2.171 261 C HN 0.672 nan 8.230 nan 0.000 0.465 262 E N 7.303 127.190 120.200 -0.523 0.000 2.498 262 E HA 0.077 4.428 4.350 0.002 0.000 0.252 262 E C -1.433 175.055 176.600 -0.186 0.000 1.025 262 E CA -0.844 55.432 56.400 -0.207 0.000 0.938 262 E CB 0.918 30.685 29.700 0.111 0.000 0.947 262 E HN 0.523 nan 8.360 nan 0.000 0.478 263 P HA -0.015 nan 4.420 nan 0.000 0.214 263 P C 0.642 177.921 177.300 -0.034 0.000 1.162 263 P CA 1.747 64.795 63.100 -0.087 0.000 0.874 263 P CB 0.367 32.007 31.700 -0.099 0.000 0.784 264 G N -2.719 106.067 108.800 -0.025 0.000 2.801 264 G HA2 0.392 4.353 3.960 0.002 0.000 0.191 264 G HA3 0.392 4.353 3.960 0.002 0.000 0.191 264 G C 0.017 174.857 174.900 -0.101 0.000 1.223 264 G CA 0.583 45.654 45.100 -0.047 0.000 0.904 264 G HN 0.360 nan 8.290 nan 0.000 0.789 265 A N 0.216 123.002 122.820 -0.057 0.000 2.108 265 A HA -0.125 4.196 4.320 0.002 0.000 0.270 265 A C 1.331 178.823 177.584 -0.153 0.000 1.390 265 A CA 1.361 53.350 52.037 -0.078 0.000 0.729 265 A CB -2.242 16.707 19.000 -0.085 0.000 1.185 265 A HN 0.478 nan 8.150 nan 0.000 0.318 266 T N 0.563 115.044 114.554 -0.121 0.000 2.746 266 T HA -0.109 4.242 4.350 0.002 0.000 0.267 266 T C 1.937 176.508 174.700 -0.214 0.000 1.039 266 T CA 1.802 63.811 62.100 -0.152 0.000 1.142 266 T CB -0.106 68.701 68.868 -0.101 0.000 0.866 266 T HN 1.278 nan 8.240 nan 0.000 0.444 267 V N 1.433 121.227 119.914 -0.199 0.000 2.867 267 V HA -0.093 4.028 4.120 0.002 0.000 0.260 267 V C 2.230 178.184 176.094 -0.233 0.000 1.099 267 V CA 1.183 63.345 62.300 -0.230 0.000 1.122 267 V CB -0.381 31.314 31.823 -0.213 0.000 0.708 267 V HN 0.352 nan 8.190 nan 0.000 0.490 268 V N 0.666 120.438 119.914 -0.237 0.000 2.453 268 V HA -0.154 3.967 4.120 0.002 0.000 0.247 268 V C 2.611 178.564 176.094 -0.236 0.000 1.048 268 V CA 2.075 64.238 62.300 -0.228 0.000 1.049 268 V CB -0.432 31.235 31.823 -0.259 0.000 0.672 268 V HN 0.809 nan 8.190 nan 0.000 0.457 269 S N 0.102 115.596 115.700 -0.343 0.000 2.395 269 S HA -0.142 4.329 4.470 0.002 0.000 0.225 269 S C 1.752 176.193 174.600 -0.265 0.000 1.027 269 S CA 1.063 59.143 58.200 -0.200 0.000 0.965 269 S CB -0.377 62.691 63.200 -0.221 0.000 0.812 269 S HN 0.703 nan 8.310 nan 0.000 0.482 270 E N 2.387 122.316 120.200 -0.451 0.000 2.038 270 E HA -0.092 4.259 4.350 0.002 0.000 0.195 270 E C 2.466 178.756 176.600 -0.517 0.000 1.000 270 E CA 1.160 57.090 56.400 -0.784 0.000 0.803 270 E CB -0.506 28.746 29.700 -0.747 0.000 0.750 270 E HN 0.656 nan 8.360 nan 0.000 0.448 271 A N 1.773 124.414 122.820 -0.299 0.000 1.858 271 A HA -0.124 4.197 4.320 0.002 0.000 0.216 271 A C 2.475 179.979 177.584 -0.134 0.000 1.190 271 A CA 1.884 53.813 52.037 -0.180 0.000 0.617 271 A CB -0.884 18.042 19.000 -0.124 0.000 0.827 271 A HN 0.295 nan 8.150 nan 0.000 0.443 272 A N -0.978 121.796 122.820 -0.076 0.000 1.908 272 A HA -0.052 4.269 4.320 0.002 0.000 0.218 272 A C 2.272 179.831 177.584 -0.041 0.000 1.181 272 A CA 1.822 53.857 52.037 -0.003 0.000 0.627 272 A CB -1.039 18.060 19.000 0.166 0.000 0.818 272 A HN 0.610 nan 8.150 nan 0.000 0.445 273 V N 0.088 119.947 119.914 -0.092 0.000 2.759 273 V HA -0.109 4.012 4.120 0.002 0.000 0.256 273 V C 1.956 177.996 176.094 -0.090 0.000 1.080 273 V CA 2.102 64.347 62.300 -0.092 0.000 1.101 273 V CB -0.222 31.520 31.823 -0.135 0.000 0.698 273 V HN 0.530 nan 8.190 nan 0.000 0.477 274 S N 0.178 115.798 115.700 -0.134 0.000 2.671 274 S HA 0.294 4.765 4.470 0.002 0.000 0.220 274 S C 1.270 175.835 174.600 -0.058 0.000 0.951 274 S CA 0.568 58.726 58.200 -0.070 0.000 0.932 274 S CB 0.240 63.390 63.200 -0.083 0.000 0.777 274 S HN 0.959 nan 8.310 nan 0.000 0.508 275 G N 1.828 110.590 108.800 -0.063 0.000 2.225 275 G HA2 -0.225 3.736 3.960 0.002 0.000 0.264 275 G HA3 -0.225 3.736 3.960 0.002 0.000 0.264 275 G C -0.059 174.791 174.900 -0.084 0.000 1.060 275 G CA 0.211 45.273 45.100 -0.064 0.000 0.833 275 G HN 0.439 nan 8.290 nan 0.000 0.498 276 T N 2.022 116.525 114.554 -0.085 0.000 2.841 276 T HA 0.648 4.999 4.350 0.002 0.000 0.285 276 T C -2.361 172.294 174.700 -0.075 0.000 0.991 276 T CA -0.851 61.192 62.100 -0.096 0.000 0.966 276 T CB 3.352 72.166 68.868 -0.091 0.000 0.962 276 T HN 0.177 nan 8.240 nan 0.000 0.438 277 P HA 0.558 nan 4.420 nan 0.000 0.278 277 P C -1.128 176.149 177.300 -0.038 0.000 1.266 277 P CA -0.563 62.507 63.100 -0.050 0.000 0.807 277 P CB 1.013 32.678 31.700 -0.058 0.000 1.094 278 V N 0.471 120.367 119.914 -0.030 0.000 2.656 278 V HA 0.283 4.404 4.120 0.002 0.000 0.307 278 V C 0.027 176.076 176.094 -0.076 0.000 1.051 278 V CA -0.816 61.457 62.300 -0.046 0.000 0.893 278 V CB 2.119 33.919 31.823 -0.039 0.000 0.999 278 V HN 0.232 nan 8.190 nan 0.000 0.426 279 V N 3.449 123.284 119.914 -0.131 0.000 2.370 279 V HA 0.904 5.025 4.120 0.002 0.000 0.279 279 V C 0.650 176.608 176.094 -0.226 0.000 1.029 279 V CA 0.080 62.224 62.300 -0.260 0.000 0.870 279 V CB 0.897 32.385 31.823 -0.559 0.000 0.984 279 V HN 1.039 nan 8.190 nan 0.000 0.451 280 G N 2.857 111.551 108.800 -0.176 0.000 2.949 280 G HA2 0.756 4.717 3.960 0.002 0.000 0.285 280 G HA3 0.756 4.717 3.960 0.002 0.000 0.285 280 G C -0.304 174.539 174.900 -0.095 0.000 1.395 280 G CA 0.023 45.061 45.100 -0.104 0.000 0.901 280 G HN 0.737 nan 8.290 nan 0.000 0.519 281 T N -3.153 111.381 114.554 -0.034 0.000 2.888 281 T HA 0.536 4.887 4.350 0.002 0.000 0.283 281 T C 1.306 175.951 174.700 -0.091 0.000 1.013 281 T CA 0.332 62.387 62.100 -0.075 0.000 0.938 281 T CB 1.394 70.252 68.868 -0.017 0.000 1.298 281 T HN 1.091 nan 8.240 nan 0.000 0.580 282 G N -0.175 108.511 108.800 -0.189 0.000 3.284 282 G HA2 0.102 4.063 3.960 0.002 0.000 0.236 282 G HA3 0.102 4.063 3.960 0.002 0.000 0.236 282 G C 0.435 175.324 174.900 -0.019 0.000 1.158 282 G CA -0.531 44.501 45.100 -0.113 0.000 0.774 282 G HN 0.799 nan 8.290 nan 0.000 0.545 283 N N 1.246 119.986 118.700 0.067 0.000 2.438 283 N HA 0.238 4.979 4.740 0.002 0.000 0.267 283 N C 1.548 177.105 175.510 0.078 0.000 1.222 283 N CA 0.908 54.078 53.050 0.199 0.000 0.930 283 N CB 0.593 39.300 38.487 0.367 0.000 1.083 283 N HN 0.227 nan 8.380 nan 0.000 0.476 284 G N 3.529 112.339 108.800 0.017 0.000 2.672 284 G HA2 -0.478 3.483 3.960 0.002 0.000 0.332 284 G HA3 -0.478 3.483 3.960 0.002 0.000 0.332 284 G C 1.432 176.314 174.900 -0.030 0.000 1.213 284 G CA 1.055 46.116 45.100 -0.064 0.000 0.980 284 G HN 0.870 nan 8.290 nan 0.000 0.548 285 C N 1.144 120.423 119.300 -0.035 0.000 2.464 285 C HA 0.470 4.932 4.460 0.002 0.000 0.278 285 C C 2.976 177.957 174.990 -0.014 0.000 1.375 285 C CA 1.284 60.287 59.018 -0.024 0.000 1.761 285 C CB -1.625 26.093 27.740 -0.037 0.000 1.944 285 C HN 0.589 nan 8.230 nan 0.000 0.509 286 L N 2.057 123.278 121.223 -0.003 0.000 2.129 286 L HA -0.163 4.178 4.340 0.002 0.000 0.212 286 L C 3.182 180.052 176.870 -0.001 0.000 1.087 286 L CA 1.724 56.562 54.840 -0.003 0.000 0.757 286 L CB -0.854 41.213 42.059 0.014 0.000 0.896 286 L HN 0.456 nan 8.230 nan 0.000 0.434 287 A N -0.374 122.445 122.820 -0.001 0.000 2.024 287 A HA -0.221 4.100 4.320 0.002 0.000 0.220 287 A C 2.179 179.771 177.584 0.014 0.000 1.164 287 A CA 1.867 53.902 52.037 -0.004 0.000 0.643 287 A CB -0.311 18.686 19.000 -0.006 0.000 0.806 287 A HN 0.521 nan 8.150 nan 0.000 0.451 288 E N -1.129 119.087 120.200 0.026 0.000 2.307 288 E HA 0.096 4.447 4.350 0.002 0.000 0.195 288 E C 1.768 178.430 176.600 0.104 0.000 0.975 288 E CA 0.877 57.308 56.400 0.051 0.000 0.878 288 E CB 0.071 29.799 29.700 0.046 0.000 0.845 288 E HN 0.888 nan 8.360 nan 0.000 0.488 289 I N -3.581 117.055 120.570 0.109 0.000 3.718 289 I HA 0.082 4.253 4.170 0.002 0.000 0.297 289 I C 1.969 178.219 176.117 0.221 0.000 1.220 289 I CA -0.038 61.404 61.300 0.237 0.000 1.381 289 I CB -0.025 38.023 38.000 0.080 0.000 1.238 289 I HN -0.202 nan 8.210 nan 0.000 0.448 290 V N 2.624 122.593 119.914 0.091 0.000 2.282 290 V HA -0.133 3.988 4.120 0.002 0.000 0.249 290 V C -0.116 176.015 176.094 0.062 0.000 1.057 290 V CA 2.582 64.918 62.300 0.060 0.000 1.032 290 V CB -1.937 29.886 31.823 -0.000 0.000 0.645 290 V HN 0.325 nan 8.190 nan 0.000 0.447 291 P HA -0.106 nan 4.420 nan 0.000 0.218 291 P C 1.761 179.076 177.300 0.026 0.000 1.146 291 P CA 1.532 64.647 63.100 0.025 0.000 0.813 291 P CB -0.137 31.574 31.700 0.018 0.000 0.778 292 S N -1.171 114.564 115.700 0.058 0.000 2.474 292 S HA -0.026 4.445 4.470 0.002 0.000 0.235 292 S C 1.362 175.952 174.600 -0.016 0.000 0.997 292 S CA 1.307 59.507 58.200 -0.000 0.000 0.949 292 S CB -0.470 62.711 63.200 -0.032 0.000 0.766 292 S HN 0.175 nan 8.310 nan 0.000 0.517 293 V N -3.534 116.406 119.914 0.043 0.000 3.486 293 V HA 0.754 4.875 4.120 0.002 0.000 0.335 293 V C 0.262 176.365 176.094 0.015 0.000 1.506 293 V CA -0.035 62.285 62.300 0.034 0.000 1.206 293 V CB 0.042 31.936 31.823 0.119 0.000 1.049 293 V HN 0.351 nan 8.190 nan 0.000 0.502 294 G N 0.145 108.947 108.800 0.004 0.000 2.404 294 G HA2 0.421 4.382 3.960 0.002 0.000 0.253 294 G HA3 0.421 4.382 3.960 0.002 0.000 0.253 294 G C -1.852 173.037 174.900 -0.019 0.000 1.253 294 G CA 0.116 45.208 45.100 -0.014 0.000 0.917 294 G HN 0.414 nan 8.290 nan 0.000 0.480 295 E N -0.892 119.283 120.200 -0.041 0.000 2.314 295 E HA 0.583 4.934 4.350 0.002 0.000 0.272 295 E C -1.171 175.381 176.600 -0.081 0.000 0.884 295 E CA -0.688 55.684 56.400 -0.046 0.000 0.753 295 E CB 2.789 32.469 29.700 -0.033 0.000 1.213 295 E HN 0.340 nan 8.360 nan 0.000 0.432 296 V N 4.178 124.055 119.914 -0.063 0.000 2.498 296 V HA 0.232 4.353 4.120 0.002 0.000 0.279 296 V C 0.347 176.396 176.094 -0.075 0.000 1.048 296 V CA -0.224 62.029 62.300 -0.078 0.000 0.967 296 V CB 1.046 32.832 31.823 -0.062 0.000 0.988 296 V HN 0.503 nan 8.190 nan 0.000 0.473 297 V N 3.080 122.939 119.914 -0.092 0.000 3.177 297 V HA 0.972 5.093 4.120 0.002 0.000 0.319 297 V C 0.608 176.714 176.094 0.021 0.000 1.125 297 V CA -0.391 61.909 62.300 -0.000 0.000 1.029 297 V CB 1.345 33.155 31.823 -0.022 0.000 1.119 297 V HN 0.829 nan 8.190 nan 0.000 0.452 298 G N -1.052 107.831 108.800 0.137 0.000 2.616 298 G HA2 0.441 4.402 3.960 0.002 0.000 0.268 298 G HA3 0.441 4.402 3.960 0.002 0.000 0.268 298 G C -0.940 174.005 174.900 0.075 0.000 1.213 298 G CA -0.368 44.746 45.100 0.024 0.000 0.926 298 G HN 0.628 nan 8.290 nan 0.000 0.523 299 Y N -0.006 120.342 120.300 0.079 0.000 2.357 299 Y HA 0.443 4.995 4.550 0.002 0.000 0.340 299 Y C 1.253 177.123 175.900 -0.051 0.000 1.260 299 Y CA 0.773 58.906 58.100 0.054 0.000 1.425 299 Y CB 0.742 39.232 38.460 0.049 0.000 1.326 299 Y HN 1.191 nan 8.280 nan 0.000 0.580 300 G N 0.364 109.248 108.800 0.140 0.000 2.587 300 G HA2 -0.138 3.823 3.960 0.002 0.000 0.212 300 G HA3 -0.138 3.823 3.960 0.002 0.000 0.212 300 G C 0.223 175.000 174.900 -0.204 0.000 1.327 300 G CA -0.204 44.879 45.100 -0.028 0.000 0.898 300 G HN 1.087 nan 8.290 nan 0.000 0.551 301 T N -3.099 111.322 114.554 -0.222 0.000 3.091 301 T HA 0.362 4.713 4.350 0.002 0.000 0.277 301 T C 0.213 174.746 174.700 -0.278 0.000 0.996 301 T CA 0.755 62.735 62.100 -0.200 0.000 0.897 301 T CB 0.661 69.560 68.868 0.051 0.000 1.109 301 T HN 0.386 nan 8.240 nan 0.000 0.534 302 D N 2.050 122.216 120.400 -0.389 0.000 2.713 302 D HA 0.281 4.922 4.640 0.002 0.000 0.229 302 D C -1.134 175.043 176.300 -0.204 0.000 1.136 302 D CA -0.401 53.482 54.000 -0.196 0.000 1.010 302 D CB -0.481 40.248 40.800 -0.118 0.000 1.084 302 D HN 0.311 nan 8.370 nan 0.000 0.495 303 F N 1.000 121.006 119.950 0.094 0.000 2.371 303 F HA 0.385 4.913 4.527 0.002 0.000 0.363 303 F C 0.960 176.777 175.800 0.029 0.000 1.122 303 F CA -1.409 56.640 58.000 0.082 0.000 1.129 303 F CB 0.867 39.929 39.000 0.104 0.000 1.173 303 F HN 0.016 nan 8.300 nan 0.000 0.489 304 A N 6.560 129.501 122.820 0.200 0.000 2.492 304 A HA 0.302 4.623 4.320 0.002 0.000 0.254 304 A C -1.528 176.085 177.584 0.049 0.000 1.091 304 A CA -1.009 51.089 52.037 0.102 0.000 0.768 304 A CB 0.025 19.071 19.000 0.078 0.000 1.028 304 A HN 0.574 nan 8.150 nan 0.000 0.498 305 P HA -0.179 nan 4.420 nan 0.000 0.215 305 P C 0.526 177.769 177.300 -0.096 0.000 1.157 305 P CA 1.603 64.652 63.100 -0.085 0.000 0.874 305 P CB 0.177 31.829 31.700 -0.080 0.000 0.790 306 D N -0.718 119.652 120.400 -0.050 0.000 2.149 306 D HA -0.108 4.533 4.640 0.002 0.000 0.201 306 D C 1.817 178.100 176.300 -0.028 0.000 0.972 306 D CA 0.876 54.850 54.000 -0.044 0.000 0.835 306 D CB -0.630 40.155 40.800 -0.026 0.000 0.966 306 D HN 0.337 nan 8.370 nan 0.000 0.476 307 E N 0.610 120.811 120.200 0.001 0.000 2.265 307 E HA -0.107 4.244 4.350 0.002 0.000 0.196 307 E C 1.863 178.479 176.600 0.026 0.000 0.996 307 E CA 0.830 57.249 56.400 0.033 0.000 0.832 307 E CB 0.085 29.831 29.700 0.077 0.000 0.756 307 E HN 0.217 nan 8.360 nan 0.000 0.491 308 A N 1.363 124.144 122.820 -0.065 0.000 1.850 308 A HA -0.052 4.269 4.320 0.002 0.000 0.212 308 A C 1.999 179.455 177.584 -0.213 0.000 1.208 308 A CA 0.514 52.408 52.037 -0.239 0.000 0.609 308 A CB -0.222 18.392 19.000 -0.645 0.000 0.860 308 A HN 0.015 nan 8.150 nan 0.000 0.448 309 R N -0.536 119.832 120.500 -0.219 0.000 2.154 309 R HA -0.202 4.139 4.340 0.002 0.000 0.248 309 R C 2.398 178.667 176.300 -0.052 0.000 1.155 309 R CA 1.757 57.773 56.100 -0.139 0.000 0.979 309 R CB -0.326 29.897 30.300 -0.129 0.000 0.869 309 R HN 0.603 nan 8.270 nan 0.000 0.452 310 R N 0.180 120.664 120.500 -0.025 0.000 2.093 310 R HA -0.057 4.284 4.340 0.002 0.000 0.224 310 R C 1.823 178.146 176.300 0.040 0.000 1.101 310 R CA 1.597 57.701 56.100 0.008 0.000 0.979 310 R CB -0.093 30.213 30.300 0.011 0.000 0.877 310 R HN 0.035 nan 8.270 nan 0.000 0.441 311 T N 1.807 116.407 114.554 0.076 0.000 2.746 311 T HA -0.108 4.243 4.350 0.002 0.000 0.267 311 T C 1.736 176.514 174.700 0.130 0.000 1.039 311 T CA 1.117 63.291 62.100 0.123 0.000 1.142 311 T CB -0.109 68.885 68.868 0.211 0.000 0.866 311 T HN 0.157 nan 8.240 nan 0.000 0.444 312 L N 0.576 121.885 121.223 0.145 0.000 2.042 312 L HA -0.115 4.226 4.340 0.002 0.000 0.210 312 L C 2.714 179.657 176.870 0.121 0.000 1.076 312 L CA 1.639 56.562 54.840 0.139 0.000 0.749 312 L CB -0.661 41.429 42.059 0.052 0.000 0.893 312 L HN 0.277 nan 8.230 nan 0.000 0.432 313 A N -0.981 121.881 122.820 0.071 0.000 2.238 313 A HA 0.145 4.466 4.320 0.002 0.000 0.208 313 A C 1.694 179.303 177.584 0.041 0.000 1.177 313 A CA 0.842 52.915 52.037 0.061 0.000 0.804 313 A CB -0.410 18.608 19.000 0.030 0.000 0.823 313 A HN 0.438 nan 8.150 nan 0.000 0.482 314 G N -0.443 108.380 108.800 0.039 0.000 3.605 314 G HA2 0.448 4.409 3.960 0.002 0.000 0.277 314 G HA3 0.448 4.409 3.960 0.002 0.000 0.277 314 G C 0.138 175.047 174.900 0.016 0.000 1.093 314 G CA -0.320 44.793 45.100 0.022 0.000 0.821 314 G HN 0.326 nan 8.290 nan 0.000 0.532 315 L N 1.393 122.631 121.223 0.025 0.000 2.349 315 L HA 0.318 4.659 4.340 0.002 0.000 0.275 315 L C -1.662 175.195 176.870 -0.021 0.000 1.115 315 L CA -1.776 53.066 54.840 0.003 0.000 0.820 315 L CB 0.858 42.924 42.059 0.012 0.000 1.135 315 L HN -0.037 nan 8.230 nan 0.000 0.445 316 P HA 0.066 nan 4.420 nan 0.000 0.272 316 P C -0.664 176.598 177.300 -0.064 0.000 1.243 316 P CA -0.302 62.772 63.100 -0.044 0.000 0.803 316 P CB 0.446 32.119 31.700 -0.045 0.000 0.974 317 A N 0.335 123.117 122.820 -0.064 0.000 2.252 317 A HA 0.346 4.667 4.320 0.002 0.000 0.305 317 A C 1.719 179.255 177.584 -0.079 0.000 1.097 317 A CA -0.038 51.952 52.037 -0.078 0.000 0.849 317 A CB -0.167 18.796 19.000 -0.062 0.000 1.142 317 A HN 0.450 nan 8.150 nan 0.000 0.499 318 S N 0.162 115.810 115.700 -0.086 0.000 2.372 318 S HA -0.188 4.283 4.470 0.002 0.000 0.227 318 S C 1.416 175.980 174.600 -0.060 0.000 1.044 318 S CA 2.055 60.209 58.200 -0.077 0.000 1.050 318 S CB -0.407 62.749 63.200 -0.073 0.000 0.901 318 S HN 0.774 nan 8.310 nan 0.000 0.447 319 D N 0.639 121.007 120.400 -0.054 0.000 2.117 319 D HA -0.059 4.582 4.640 0.002 0.000 0.197 319 D C 2.174 178.443 176.300 -0.052 0.000 0.987 319 D CA 0.863 54.835 54.000 -0.047 0.000 0.829 319 D CB -0.224 40.551 40.800 -0.041 0.000 0.961 319 D HN 0.300 nan 8.370 nan 0.000 0.460 320 E N 0.307 120.474 120.200 -0.056 0.000 2.107 320 E HA -0.091 4.260 4.350 0.002 0.000 0.191 320 E C 2.418 178.974 176.600 -0.073 0.000 0.982 320 E CA 0.525 56.888 56.400 -0.062 0.000 0.809 320 E CB -0.245 29.421 29.700 -0.057 0.000 0.756 320 E HN 0.332 nan 8.360 nan 0.000 0.459 321 V N -0.312 119.562 119.914 -0.066 0.000 2.548 321 V HA -0.082 4.039 4.120 0.002 0.000 0.249 321 V C 2.408 178.464 176.094 -0.064 0.000 1.055 321 V CA 1.766 64.027 62.300 -0.064 0.000 1.065 321 V CB -0.478 31.319 31.823 -0.042 0.000 0.681 321 V HN 0.020 nan 8.190 nan 0.000 0.462 322 R N 1.051 121.516 120.500 -0.057 0.000 2.092 322 R HA -0.075 4.266 4.340 0.002 0.000 0.231 322 R C 2.634 178.900 176.300 -0.056 0.000 1.119 322 R CA 1.793 57.865 56.100 -0.047 0.000 0.970 322 R CB -0.488 29.789 30.300 -0.038 0.000 0.864 322 R HN 0.669 nan 8.270 nan 0.000 0.440 323 R N -0.086 120.372 120.500 -0.070 0.000 2.073 323 R HA 0.000 4.341 4.340 0.002 0.000 0.229 323 R C 1.983 178.201 176.300 -0.136 0.000 1.120 323 R CA 1.363 57.413 56.100 -0.082 0.000 0.967 323 R CB -0.386 29.872 30.300 -0.071 0.000 0.862 323 R HN 0.252 nan 8.270 nan 0.000 0.436 324 A N 1.414 124.131 122.820 -0.173 0.000 1.902 324 A HA -0.092 4.229 4.320 0.002 0.000 0.217 324 A C 2.454 179.762 177.584 -0.461 0.000 1.181 324 A CA 1.712 53.569 52.037 -0.298 0.000 0.623 324 A CB -0.895 17.934 19.000 -0.286 0.000 0.818 324 A HN 0.586 nan 8.150 nan 0.000 0.443 325 A N -0.329 122.307 122.820 -0.306 0.000 1.852 325 A HA -0.138 4.183 4.320 0.002 0.000 0.217 325 A C 2.229 179.739 177.584 -0.124 0.000 1.215 325 A CA 2.375 54.313 52.037 -0.166 0.000 0.641 325 A CB -1.367 17.684 19.000 0.085 0.000 0.838 325 A HN 0.571 nan 8.150 nan 0.000 0.450 326 V N -0.024 119.859 119.914 -0.051 0.000 2.282 326 V HA -0.331 3.790 4.120 0.002 0.000 0.249 326 V C 2.646 178.702 176.094 -0.063 0.000 1.057 326 V CA 2.454 64.752 62.300 -0.004 0.000 1.032 326 V CB -0.946 30.882 31.823 0.008 0.000 0.645 326 V HN 0.522 nan 8.190 nan 0.000 0.447 327 R N -0.766 119.649 120.500 -0.143 0.000 2.117 327 R HA -0.135 4.206 4.340 0.002 0.000 0.243 327 R C 2.110 178.285 176.300 -0.208 0.000 1.143 327 R CA 1.597 57.601 56.100 -0.160 0.000 0.968 327 R CB -0.206 29.981 30.300 -0.188 0.000 0.863 327 R HN 0.462 nan 8.270 nan 0.000 0.444 328 L N -2.571 118.417 121.223 -0.391 0.000 2.500 328 L HA 0.083 4.424 4.340 0.002 0.000 0.219 328 L C 1.053 177.752 176.870 -0.285 0.000 1.057 328 L CA 0.062 54.573 54.840 -0.549 0.000 0.854 328 L CB 0.247 41.605 42.059 -1.169 0.000 1.078 328 L HN 0.257 nan 8.230 nan 0.000 0.480 329 W N 0.213 121.522 121.300 0.015 0.000 2.304 329 W HA 0.417 5.078 4.660 0.002 0.000 0.326 329 W C 0.780 177.342 176.519 0.071 0.000 0.920 329 W CA -0.825 56.541 57.345 0.034 0.000 1.518 329 W CB -0.895 28.577 29.460 0.019 0.000 1.112 329 W HN -0.092 nan 8.180 nan 0.000 0.528 330 G N 2.301 111.230 108.800 0.215 0.000 2.287 330 G HA2 -0.139 3.822 3.960 0.002 0.000 0.235 330 G HA3 -0.139 3.822 3.960 0.002 0.000 0.235 330 G C 1.232 176.302 174.900 0.284 0.000 1.258 330 G CA 0.605 45.848 45.100 0.239 0.000 0.884 330 G HN 0.373 nan 8.290 nan 0.000 0.518 331 H N 1.507 120.657 119.070 0.133 0.000 2.387 331 H HA -0.129 4.428 4.556 0.002 0.000 0.299 331 H C 2.031 177.432 175.328 0.122 0.000 1.099 331 H CA 1.738 57.868 56.048 0.138 0.000 1.315 331 H CB -0.785 29.056 29.762 0.131 0.000 1.380 331 H HN 0.236 nan 8.280 nan 0.000 0.513 332 V N 1.209 120.864 119.914 -0.431 0.000 2.407 332 V HA -0.180 3.941 4.120 0.002 0.000 0.245 332 V C 2.660 178.707 176.094 -0.078 0.000 1.041 332 V CA 1.965 64.069 62.300 -0.328 0.000 1.040 332 V CB -0.749 30.882 31.823 -0.319 0.000 0.671 332 V HN 0.462 nan 8.190 nan 0.000 0.455 333 T N 0.568 115.111 114.554 -0.018 0.000 2.674 333 T HA -0.127 4.224 4.350 0.002 0.000 0.265 333 T C 1.917 176.634 174.700 0.029 0.000 1.039 333 T CA 1.533 63.639 62.100 0.009 0.000 1.150 333 T CB -0.246 68.636 68.868 0.024 0.000 0.864 333 T HN 0.141 nan 8.240 nan 0.000 0.427 334 I N 1.677 122.296 120.570 0.082 0.000 2.286 334 I HA -0.074 4.097 4.170 0.002 0.000 0.248 334 I C 2.782 178.982 176.117 0.139 0.000 1.115 334 I CA 0.783 62.148 61.300 0.110 0.000 1.392 334 I CB -1.562 36.560 38.000 0.202 0.000 1.065 334 I HN 0.183 nan 8.210 nan 0.000 0.418 335 A N -0.424 122.485 122.820 0.149 0.000 2.067 335 A HA -0.188 4.133 4.320 0.002 0.000 0.219 335 A C 2.315 179.946 177.584 0.078 0.000 1.158 335 A CA 1.283 53.423 52.037 0.172 0.000 0.661 335 A CB -0.536 18.543 19.000 0.131 0.000 0.801 335 A HN 0.477 nan 8.150 nan 0.000 0.452 336 E N -0.621 119.599 120.200 0.033 0.000 2.216 336 E HA -0.065 4.286 4.350 0.002 0.000 0.192 336 E C 2.160 178.729 176.600 -0.052 0.000 0.988 336 E CA 0.339 56.741 56.400 0.004 0.000 0.834 336 E CB 0.020 29.722 29.700 0.003 0.000 0.772 336 E HN 0.570 nan 8.360 nan 0.000 0.479 337 R N -0.929 119.524 120.500 -0.077 0.000 2.093 337 R HA -0.068 4.273 4.340 0.002 0.000 0.224 337 R C 1.868 178.013 176.300 -0.258 0.000 1.101 337 R CA 1.031 57.032 56.100 -0.166 0.000 0.979 337 R CB -0.066 30.116 30.300 -0.197 0.000 0.877 337 R HN 0.272 nan 8.270 nan 0.000 0.441 338 Y N -0.190 119.996 120.300 -0.191 0.000 2.200 338 Y HA -0.236 4.315 4.550 0.001 0.000 0.290 338 Y C 2.419 177.805 175.900 -0.857 0.000 1.137 338 Y CA 1.302 59.151 58.100 -0.418 0.000 1.163 338 Y CB -0.257 38.010 38.460 -0.322 0.000 0.988 338 Y HN -0.046 nan 8.280 nan 0.000 0.518 339 V N -0.838 118.761 119.914 -0.525 0.000 2.720 339 V HA -0.214 3.907 4.120 0.002 0.000 0.256 339 V C 1.808 177.795 176.094 -0.179 0.000 1.082 339 V CA 2.239 64.253 62.300 -0.477 0.000 1.101 339 V CB -0.277 31.415 31.823 -0.218 0.000 0.693 339 V HN 0.477 nan 8.190 nan 0.000 0.479 340 E N -0.709 119.412 120.200 -0.132 0.000 2.152 340 E HA -0.185 4.167 4.350 0.002 0.000 0.192 340 E C 2.248 178.842 176.600 -0.010 0.000 0.983 340 E CA 1.078 57.450 56.400 -0.047 0.000 0.818 340 E CB 0.022 29.687 29.700 -0.058 0.000 0.758 340 E HN 0.655 nan 8.360 nan 0.000 0.467 341 Q N -0.205 119.574 119.800 -0.036 0.000 2.046 341 Q HA -0.146 4.195 4.340 0.002 0.000 0.200 341 Q C 2.034 178.185 176.000 0.251 0.000 0.975 341 Q CA 1.020 56.887 55.803 0.107 0.000 0.836 341 Q CB -0.695 28.116 28.738 0.122 0.000 0.896 341 Q HN 0.417 nan 8.270 nan 0.000 0.428 342 Y N 0.966 121.323 120.300 0.095 0.000 2.193 342 Y HA -0.186 4.365 4.550 0.002 0.000 0.285 342 Y C 2.292 178.220 175.900 0.047 0.000 1.166 342 Y CA 0.989 59.116 58.100 0.045 0.000 1.181 342 Y CB -0.489 37.975 38.460 0.006 0.000 0.976 342 Y HN 0.145 nan 8.280 nan 0.000 0.520 343 R N -0.704 119.920 120.500 0.208 0.000 2.127 343 R HA -0.007 4.334 4.340 0.002 0.000 0.217 343 R C 2.385 178.758 176.300 0.121 0.000 1.074 343 R CA 0.383 56.564 56.100 0.136 0.000 0.991 343 R CB -0.138 30.223 30.300 0.101 0.000 0.895 343 R HN 0.249 nan 8.270 nan 0.000 0.450 344 R N 0.834 121.419 120.500 0.143 0.000 2.070 344 R HA -0.068 4.273 4.340 0.002 0.000 0.233 344 R C 2.310 178.716 176.300 0.176 0.000 1.137 344 R CA 1.290 57.487 56.100 0.162 0.000 0.945 344 R CB -0.312 30.111 30.300 0.205 0.000 0.845 344 R HN 0.131 nan 8.270 nan 0.000 0.430 345 L N 0.525 121.867 121.223 0.198 0.000 1.990 345 L HA -0.261 4.080 4.340 0.002 0.000 0.213 345 L C 2.356 179.262 176.870 0.060 0.000 1.072 345 L CA 1.483 56.381 54.840 0.097 0.000 0.755 345 L CB -0.493 41.605 42.059 0.065 0.000 0.889 345 L HN 0.269 nan 8.230 nan 0.000 0.432 346 L N -0.601 120.665 121.223 0.072 0.000 2.275 346 L HA -0.128 4.213 4.340 0.002 0.000 0.215 346 L C 2.554 179.452 176.870 0.046 0.000 1.119 346 L CA 0.714 55.583 54.840 0.048 0.000 0.790 346 L CB -0.545 41.546 42.059 0.054 0.000 0.919 346 L HN 0.240 nan 8.230 nan 0.000 0.443 347 A N -0.589 122.268 122.820 0.061 0.000 2.169 347 A HA 0.294 4.616 4.320 0.002 0.000 0.212 347 A C 1.694 179.306 177.584 0.047 0.000 1.153 347 A CA 0.854 52.923 52.037 0.054 0.000 0.756 347 A CB -0.200 18.837 19.000 0.062 0.000 0.813 347 A HN 0.488 nan 8.150 nan 0.000 0.471 348 G N -2.436 106.392 108.800 0.045 0.000 2.154 348 G HA2 0.212 4.173 3.960 0.002 0.000 0.186 348 G HA3 0.212 4.173 3.960 0.002 0.000 0.186 348 G C 0.243 175.173 174.900 0.050 0.000 1.000 348 G CA 0.049 45.169 45.100 0.034 0.000 0.664 348 G HN 1.409 nan 8.290 nan 0.000 0.513 349 A N -0.393 122.478 122.820 0.085 0.000 2.354 349 A HA 0.913 5.234 4.320 0.002 0.000 0.269 349 A C 0.461 178.112 177.584 0.112 0.000 1.109 349 A CA 1.021 53.148 52.037 0.151 0.000 0.800 349 A CB 1.374 20.520 19.000 0.243 0.000 1.045 349 A HN 1.093 nan 8.150 nan 0.000 0.489 350 T N -0.012 114.640 114.554 0.163 0.000 2.645 350 T HA 0.685 5.036 4.350 0.002 0.000 0.300 350 T C -2.041 172.823 174.700 0.274 0.000 1.210 350 T CA 0.677 62.764 62.100 -0.021 0.000 1.034 350 T CB 0.789 69.599 68.868 -0.097 0.000 1.537 350 T HN 2.191 nan 8.240 nan 0.000 0.492 351 W N 1.051 122.368 121.300 0.028 0.000 3.607 351 W HA 0.350 5.011 4.660 0.002 0.000 0.322 351 W C -2.262 174.282 176.519 0.041 0.000 0.312 351 W CA -0.637 56.728 57.345 0.033 0.000 0.513 351 W CB -0.891 28.589 29.460 0.034 0.000 0.988 351 W HN 0.737 nan 8.180 nan 0.000 0.459 352 K N 0.000 120.556 120.400 0.260 0.000 2.780 352 K HA 0.000 4.321 4.320 0.002 0.000 0.191 352 K CA 0.000 56.437 56.287 0.250 0.000 0.838 352 K CB 0.000 32.692 32.500 0.320 0.000 1.064 352 K HN 0.000 nan 8.250 nan 0.000 0.543