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 2nva_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNSVVNNILK AHPHQTKSFY VSSPKIVEDL IDQWTILFPR VTPHYAVKCN DATA SEQUENCE NDEVLLKTMC DKNVNFDCAS SSEIKKVIQI GVSPSRIIFA HTMKTIDDLI DATA SEQUENCE FAKDQGVDIA TFDSSFELDK IHTYHPNCKM ILRIRCDDPN ATVQLGNKFG DATA SEQUENCE ANEDEIRHLL EYAKQLDIEV IGISFHVGSG SRNPEAYYRA IKSSKEAFNE DATA SEQUENCE AISVGHKPYI LDIGGGLHAD IDXXXLSTYM SDYINDAIKD FFPEDTVTIV DATA SEQUENCE AEPGRFFAEH YSVLATQVIG KRVRDGLYEY FFNESTYGGF SNVIFEKSVP DATA SEQUENCE TPQLLRDVPD DEEYVPSVLY GCTCDGVDVI NHNVALPELH IGDWVYFPSW DATA SEQUENCE GAYTNVLTTS FNGFGEYDVY YI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.196 176.300 -0.173 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.508 32.600 -0.154 0.000 1.302 2 N N 0.099 118.802 118.700 0.004 0.000 2.104 2 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 2 N C 1.464 176.981 175.510 0.012 0.000 1.024 2 N CA 2.032 55.139 53.050 0.094 0.000 0.853 2 N CB 0.014 38.598 38.487 0.162 0.000 1.008 2 N HN 0.523 nan 8.380 nan 0.000 0.424 3 S N -0.150 115.547 115.700 -0.005 0.000 2.355 3 S HA -0.052 4.418 4.470 -0.000 0.000 0.222 3 S C 2.159 176.732 174.600 -0.046 0.000 1.031 3 S CA 1.225 59.414 58.200 -0.018 0.000 0.993 3 S CB -0.365 62.828 63.200 -0.010 0.000 0.859 3 S HN 0.162 nan 8.310 nan 0.000 0.453 4 V N 1.626 121.501 119.914 -0.065 0.000 2.287 4 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 4 V C 2.528 178.557 176.094 -0.108 0.000 1.053 4 V CA 1.966 64.217 62.300 -0.081 0.000 1.027 4 V CB -0.797 30.977 31.823 -0.082 0.000 0.646 4 V HN 0.447 nan 8.190 nan 0.000 0.447 5 V N 0.306 120.139 119.914 -0.133 0.000 2.343 5 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 5 V C 2.110 178.152 176.094 -0.087 0.000 1.051 5 V CA 2.464 64.700 62.300 -0.107 0.000 1.036 5 V CB -1.079 30.640 31.823 -0.174 0.000 0.654 5 V HN 0.595 nan 8.190 nan 0.000 0.451 6 N N 0.386 119.048 118.700 -0.063 0.000 2.149 6 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 6 N C 1.680 177.137 175.510 -0.089 0.000 1.019 6 N CA 1.688 54.704 53.050 -0.056 0.000 0.857 6 N CB -0.254 38.222 38.487 -0.018 0.000 0.997 6 N HN 0.608 nan 8.380 nan 0.000 0.426 7 N N 0.173 118.819 118.700 -0.090 0.000 2.188 7 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 7 N C 1.278 176.705 175.510 -0.139 0.000 1.018 7 N CA 0.551 53.544 53.050 -0.097 0.000 0.858 7 N CB 0.103 38.545 38.487 -0.075 0.000 0.989 7 N HN 0.155 nan 8.380 nan 0.000 0.426 8 I N 1.442 121.891 120.570 -0.202 0.000 2.226 8 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 8 I C 2.134 178.051 176.117 -0.333 0.000 1.100 8 I CA 1.265 62.360 61.300 -0.341 0.000 1.374 8 I CB -1.095 36.524 38.000 -0.635 0.000 1.057 8 I HN 0.214 nan 8.210 nan 0.000 0.413 9 L N 0.235 121.264 121.223 -0.325 0.000 2.083 9 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 9 L C 2.538 179.289 176.870 -0.197 0.000 1.083 9 L CA 1.357 56.004 54.840 -0.322 0.000 0.752 9 L CB -0.490 41.374 42.059 -0.324 0.000 0.899 9 L HN 0.191 nan 8.230 nan 0.000 0.433 10 K N -0.219 120.089 120.400 -0.153 0.000 2.155 10 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 10 K C 2.144 178.650 176.600 -0.157 0.000 1.052 10 K CA 1.130 57.341 56.287 -0.125 0.000 0.948 10 K CB -0.111 32.333 32.500 -0.093 0.000 0.728 10 K HN 0.263 nan 8.250 nan 0.000 0.448 11 A N 0.515 123.228 122.820 -0.178 0.000 2.016 11 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 11 A C 0.248 177.529 177.584 -0.506 0.000 1.162 11 A CA 0.978 52.846 52.037 -0.282 0.000 0.662 11 A CB -0.197 18.657 19.000 -0.242 0.000 0.812 11 A HN 0.267 nan 8.150 nan 0.000 0.450 12 H N -0.865 118.074 119.070 -0.219 0.000 2.317 12 H HA 0.252 4.808 4.556 -0.000 0.000 0.231 12 H C -2.048 173.155 175.328 -0.208 0.000 1.442 12 H CA -1.507 54.429 56.048 -0.188 0.000 1.336 12 H CB 0.643 30.282 29.762 -0.205 0.000 1.533 12 H HN 0.267 nan 8.280 nan 0.000 0.522 13 P HA -0.140 nan 4.420 nan 0.000 0.230 13 P C 0.283 177.431 177.300 -0.253 0.000 1.158 13 P CA 1.161 64.100 63.100 -0.267 0.000 0.769 13 P CB 0.278 31.747 31.700 -0.384 0.000 0.807 14 H N -1.581 117.538 119.070 0.082 0.000 2.505 14 H HA 0.188 4.744 4.556 0.000 0.000 0.289 14 H C 0.723 176.140 175.328 0.150 0.000 1.052 14 H CA -0.614 55.502 56.048 0.112 0.000 1.156 14 H CB -0.003 29.811 29.762 0.087 0.000 1.507 14 H HN 0.033 nan 8.280 nan 0.000 0.548 15 Q N 1.833 121.756 119.800 0.204 0.000 2.263 15 Q HA -0.035 4.305 4.340 -0.000 0.000 0.289 15 Q C 1.105 177.352 176.000 0.413 0.000 1.061 15 Q CA 0.747 56.677 55.803 0.211 0.000 0.927 15 Q CB 0.749 29.462 28.738 -0.041 0.000 1.154 15 Q HN 0.493 nan 8.270 nan 0.000 0.378 16 T N -0.175 114.622 114.554 0.405 0.000 3.075 16 T HA 0.269 4.619 4.350 -0.000 0.000 0.251 16 T C 0.042 175.026 174.700 0.474 0.000 0.979 16 T CA -0.263 62.094 62.100 0.428 0.000 1.033 16 T CB 0.059 69.091 68.868 0.272 0.000 1.104 16 T HN 0.446 nan 8.240 nan 0.000 0.473 17 K N 3.214 123.868 120.400 0.424 0.000 2.319 17 K HA 0.390 4.710 4.320 -0.000 0.000 0.265 17 K C 0.575 177.547 176.600 0.620 0.000 1.000 17 K CA -0.084 56.460 56.287 0.427 0.000 0.943 17 K CB 0.531 33.237 32.500 0.344 0.000 0.950 17 K HN 0.544 nan 8.250 nan 0.000 0.485 18 S N 1.340 117.346 115.700 0.509 0.000 2.576 18 S HA 0.270 4.740 4.470 -0.000 0.000 0.272 18 S C -0.205 174.703 174.600 0.513 0.000 1.352 18 S CA -0.535 57.959 58.200 0.488 0.000 1.021 18 S CB -0.119 63.248 63.200 0.278 0.000 0.887 18 S HN 0.513 nan 8.310 nan 0.000 0.542 19 F N -1.965 118.121 119.950 0.227 0.000 2.608 19 F HA 0.652 5.179 4.527 -0.000 0.000 0.309 19 F C -1.571 174.239 175.800 0.016 0.000 1.103 19 F CA -1.714 56.400 58.000 0.189 0.000 0.954 19 F CB 0.529 39.695 39.000 0.277 0.000 1.267 19 F HN 0.499 nan 8.300 nan 0.000 0.444 20 Y N 1.960 122.403 120.300 0.238 0.000 2.304 20 Y HA 0.568 5.118 4.550 -0.000 0.000 0.328 20 Y C -0.076 175.899 175.900 0.125 0.000 1.123 20 Y CA -0.803 57.343 58.100 0.076 0.000 1.218 20 Y CB 1.697 40.151 38.460 -0.010 0.000 1.207 20 Y HN 0.523 nan 8.280 nan 0.000 0.495 21 V N 3.513 123.526 119.914 0.165 0.000 2.334 21 V HA 0.366 4.486 4.120 -0.000 0.000 0.281 21 V C -0.493 175.565 176.094 -0.059 0.000 1.016 21 V CA -0.633 61.717 62.300 0.084 0.000 0.832 21 V CB 1.053 32.903 31.823 0.045 0.000 0.999 21 V HN 0.780 nan 8.190 nan 0.000 0.439 22 S N 3.038 118.633 115.700 -0.175 0.000 2.472 22 S HA 0.653 5.123 4.470 -0.000 0.000 0.303 22 S C -0.039 174.435 174.600 -0.210 0.000 1.099 22 S CA -0.696 57.232 58.200 -0.454 0.000 1.077 22 S CB 1.777 64.551 63.200 -0.709 0.000 1.031 22 S HN 0.863 nan 8.310 nan 0.000 0.487 23 S N 2.012 117.588 115.700 -0.206 0.000 2.718 23 S HA 0.393 4.863 4.470 -0.000 0.000 0.294 23 S C -2.591 172.209 174.600 0.334 0.000 1.157 23 S CA -1.415 56.849 58.200 0.107 0.000 1.121 23 S CB 1.337 64.589 63.200 0.087 0.000 1.015 23 S HN 0.276 nan 8.310 nan 0.000 0.479 24 P HA -0.146 nan 4.420 nan 0.000 0.217 24 P C 1.329 178.730 177.300 0.167 0.000 1.148 24 P CA 1.146 64.422 63.100 0.294 0.000 0.828 24 P CB 0.135 31.935 31.700 0.166 0.000 0.783 25 K N -0.554 119.930 120.400 0.140 0.000 2.097 25 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 25 K C 2.150 178.818 176.600 0.113 0.000 1.049 25 K CA 1.036 57.383 56.287 0.100 0.000 0.933 25 K CB -1.005 31.544 32.500 0.081 0.000 0.717 25 K HN 0.281 nan 8.250 nan 0.000 0.442 26 I N 0.820 121.479 120.570 0.148 0.000 2.163 26 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 26 I C 2.287 178.509 176.117 0.174 0.000 1.085 26 I CA 1.094 62.489 61.300 0.158 0.000 1.347 26 I CB -0.280 37.832 38.000 0.188 0.000 1.044 26 I HN -0.139 nan 8.210 nan 0.000 0.408 27 V N 0.591 120.614 119.914 0.182 0.000 2.358 27 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 27 V C 2.288 178.429 176.094 0.079 0.000 1.047 27 V CA 1.733 64.107 62.300 0.124 0.000 1.035 27 V CB -0.657 31.141 31.823 -0.042 0.000 0.658 27 V HN 0.429 nan 8.190 nan 0.000 0.452 28 E N 0.131 120.359 120.200 0.047 0.000 2.070 28 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 28 E C 1.972 178.625 176.600 0.088 0.000 1.004 28 E CA 1.664 58.084 56.400 0.033 0.000 0.805 28 E CB -0.247 29.469 29.700 0.026 0.000 0.744 28 E HN 0.594 nan 8.360 nan 0.000 0.451 29 D N 0.603 121.068 120.400 0.110 0.000 2.144 29 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 29 D C 2.037 178.453 176.300 0.194 0.000 0.984 29 D CA 0.840 54.916 54.000 0.126 0.000 0.834 29 D CB -0.185 40.677 40.800 0.103 0.000 0.955 29 D HN 0.159 nan 8.370 nan 0.000 0.465 30 L N 0.247 121.622 121.223 0.253 0.000 2.156 30 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 30 L C 2.400 179.662 176.870 0.654 0.000 1.095 30 L CA 0.418 55.506 54.840 0.412 0.000 0.770 30 L CB -0.152 42.151 42.059 0.405 0.000 0.914 30 L HN 0.002 nan 8.230 nan 0.000 0.439 31 I N -0.225 120.623 120.570 0.464 0.000 2.226 31 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 31 I C 1.990 178.308 176.117 0.336 0.000 1.100 31 I CA 1.110 62.620 61.300 0.349 0.000 1.374 31 I CB -0.336 37.631 38.000 -0.055 0.000 1.057 31 I HN 0.242 nan 8.210 nan 0.000 0.413 32 D N 0.377 120.921 120.400 0.238 0.000 2.144 32 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 32 D C 2.265 178.703 176.300 0.230 0.000 0.984 32 D CA 0.968 55.083 54.000 0.192 0.000 0.834 32 D CB -0.244 40.633 40.800 0.128 0.000 0.955 32 D HN 0.300 nan 8.370 nan 0.000 0.465 33 Q N -0.462 119.512 119.800 0.289 0.000 2.079 33 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 33 Q C 2.070 178.263 176.000 0.322 0.000 0.974 33 Q CA 0.565 56.533 55.803 0.276 0.000 0.840 33 Q CB -0.470 28.451 28.738 0.305 0.000 0.898 33 Q HN 0.531 nan 8.270 nan 0.000 0.430 34 W N 1.812 123.296 121.300 0.307 0.000 2.335 34 W HA -0.203 4.457 4.660 0.000 0.000 0.311 34 W C 1.545 178.174 176.519 0.185 0.000 1.213 34 W CA 2.080 59.572 57.345 0.244 0.000 1.274 34 W CB -0.426 29.235 29.460 0.335 0.000 1.148 34 W HN 0.128 nan 8.180 nan 0.000 0.498 35 T N 1.561 116.359 114.554 0.406 0.000 2.759 35 T HA -0.269 4.081 4.350 -0.000 0.000 0.269 35 T C 1.674 176.426 174.700 0.086 0.000 1.042 35 T CA 2.002 64.250 62.100 0.247 0.000 1.140 35 T CB -0.468 68.520 68.868 0.201 0.000 0.864 35 T HN 0.244 nan 8.240 nan 0.000 0.455 36 I N 0.485 121.088 120.570 0.054 0.000 2.333 36 I HA 0.047 4.217 4.170 -0.000 0.000 0.246 36 I C 1.928 177.962 176.117 -0.137 0.000 1.106 36 I CA 1.215 62.504 61.300 -0.018 0.000 1.411 36 I CB -0.223 37.782 38.000 0.008 0.000 1.082 36 I HN 0.162 nan 8.210 nan 0.000 0.420 37 L N -0.710 120.365 121.223 -0.246 0.000 2.093 37 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 37 L C 0.444 176.811 176.870 -0.839 0.000 1.085 37 L CA 1.099 55.596 54.840 -0.572 0.000 0.755 37 L CB -0.381 41.232 42.059 -0.743 0.000 0.904 37 L HN 0.121 nan 8.230 nan 0.000 0.435 38 F N -0.194 119.471 119.950 -0.474 0.000 2.523 38 F HA 0.281 4.808 4.527 0.000 0.000 0.322 38 F C -1.560 174.094 175.800 -0.243 0.000 1.361 38 F CA -1.532 56.173 58.000 -0.491 0.000 1.151 38 F CB 0.619 39.030 39.000 -0.982 0.000 1.391 38 F HN -0.147 nan 8.300 nan 0.000 0.566 39 P HA -0.100 nan 4.420 nan 0.000 0.230 39 P C 1.028 178.367 177.300 0.065 0.000 1.158 39 P CA 1.117 64.236 63.100 0.031 0.000 0.769 39 P CB 0.239 31.941 31.700 0.004 0.000 0.807 40 R N -0.687 119.854 120.500 0.068 0.000 2.362 40 R HA 0.208 4.548 4.340 -0.000 0.000 0.227 40 R C 0.028 176.379 176.300 0.085 0.000 0.905 40 R CA 0.061 56.202 56.100 0.068 0.000 1.067 40 R CB 0.655 30.983 30.300 0.047 0.000 1.078 40 R HN 0.053 nan 8.270 nan 0.000 0.516 41 V N 1.741 121.733 119.914 0.131 0.000 2.357 41 V HA 0.178 4.298 4.120 -0.000 0.000 0.284 41 V C 0.107 176.388 176.094 0.312 0.000 1.018 41 V CA -0.543 61.850 62.300 0.156 0.000 0.841 41 V CB 1.641 33.490 31.823 0.043 0.000 0.991 41 V HN 0.020 nan 8.190 nan 0.000 0.437 42 T N 8.655 123.322 114.554 0.187 0.000 2.737 42 T HA 0.277 4.627 4.350 -0.000 0.000 0.296 42 T C -2.364 172.383 174.700 0.079 0.000 0.922 42 T CA -0.765 61.415 62.100 0.134 0.000 1.079 42 T CB 0.995 69.921 68.868 0.096 0.000 0.892 42 T HN 0.485 nan 8.240 nan 0.000 0.514 43 P HA 0.176 nan 4.420 nan 0.000 0.281 43 P C -0.685 176.418 177.300 -0.329 0.000 1.252 43 P CA -0.411 62.455 63.100 -0.391 0.000 0.778 43 P CB 0.578 31.725 31.700 -0.921 0.000 0.895 44 H N 2.888 121.790 119.070 -0.280 0.000 2.690 44 H HA 0.114 4.670 4.556 -0.000 0.000 0.280 44 H C -0.269 174.933 175.328 -0.210 0.000 1.138 44 H CA -0.550 55.352 56.048 -0.244 0.000 1.241 44 H CB 0.280 29.954 29.762 -0.147 0.000 1.394 44 H HN 0.498 nan 8.280 nan 0.000 0.489 45 Y N 2.383 122.462 120.300 -0.368 0.000 2.717 45 Y HA 0.095 4.645 4.550 -0.000 0.000 0.330 45 Y C 0.035 175.912 175.900 -0.039 0.000 1.217 45 Y CA -0.735 57.230 58.100 -0.226 0.000 1.506 45 Y CB 0.493 38.736 38.460 -0.361 0.000 1.268 45 Y HN 0.621 nan 8.280 nan 0.000 0.561 46 A N 6.930 129.314 122.820 -0.727 0.000 2.544 46 A HA 0.264 4.584 4.320 -0.000 0.000 0.301 46 A C 0.861 177.890 177.584 -0.925 0.000 1.368 46 A CA -0.350 51.341 52.037 -0.577 0.000 1.045 46 A CB -0.430 18.396 19.000 -0.289 0.000 1.129 46 A HN 0.920 nan 8.150 nan 0.000 0.540 47 V N 3.705 123.304 119.914 -0.525 0.000 2.453 47 V HA -0.349 3.771 4.120 -0.000 0.000 0.252 47 V C 2.647 178.628 176.094 -0.189 0.000 1.068 47 V CA 2.539 64.681 62.300 -0.264 0.000 1.070 47 V CB -0.806 31.002 31.823 -0.026 0.000 0.664 47 V HN 1.057 nan 8.190 nan 0.000 0.461 48 K N -0.181 120.124 120.400 -0.159 0.000 2.211 48 K HA -0.236 4.084 4.320 -0.000 0.000 0.204 48 K C 2.208 178.747 176.600 -0.103 0.000 1.047 48 K CA 1.861 58.111 56.287 -0.062 0.000 0.935 48 K CB -1.051 31.456 32.500 0.012 0.000 0.728 48 K HN 0.487 nan 8.250 nan 0.000 0.452 49 C N 1.092 120.216 119.300 -0.293 0.000 2.457 49 C HA 0.060 4.520 4.460 -0.000 0.000 0.278 49 C C 0.336 175.097 174.990 -0.381 0.000 1.309 49 C CA 0.551 59.173 59.018 -0.659 0.000 1.735 49 C CB -1.033 26.288 27.740 -0.698 0.000 1.992 49 C HN 0.671 nan 8.230 nan 0.000 0.493 50 N N 0.284 118.924 118.700 -0.101 0.000 2.839 50 N HA 0.121 4.861 4.740 -0.000 0.000 0.258 50 N C -0.984 174.593 175.510 0.111 0.000 1.150 50 N CA 0.006 53.060 53.050 0.007 0.000 0.957 50 N CB 0.267 38.776 38.487 0.038 0.000 1.560 50 N HN 0.521 nan 8.380 nan 0.000 0.588 51 N N 1.462 120.200 118.700 0.063 0.000 2.251 51 N HA 0.088 4.828 4.740 -0.000 0.000 0.217 51 N C -0.296 175.257 175.510 0.071 0.000 1.124 51 N CA -0.396 52.699 53.050 0.075 0.000 0.843 51 N CB 0.032 38.541 38.487 0.037 0.000 1.024 51 N HN 0.545 nan 8.380 nan 0.000 0.501 52 D N 1.399 121.855 120.400 0.092 0.000 2.586 52 D HA -0.130 4.510 4.640 -0.000 0.000 0.234 52 D C 1.339 177.692 176.300 0.088 0.000 1.132 52 D CA 0.239 54.324 54.000 0.142 0.000 0.860 52 D CB 0.822 41.788 40.800 0.276 0.000 1.159 52 D HN 0.483 nan 8.370 nan 0.000 0.490 53 E N 2.151 122.396 120.200 0.075 0.000 2.204 53 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 53 E C 1.508 178.081 176.600 -0.045 0.000 0.989 53 E CA 0.639 57.041 56.400 0.004 0.000 0.824 53 E CB -0.026 29.671 29.700 -0.005 0.000 0.756 53 E HN 0.387 nan 8.360 nan 0.000 0.477 54 V N 1.177 121.057 119.914 -0.056 0.000 2.453 54 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 54 V C 2.324 178.358 176.094 -0.100 0.000 1.048 54 V CA 1.362 63.571 62.300 -0.151 0.000 1.049 54 V CB -0.408 31.143 31.823 -0.452 0.000 0.672 54 V HN 0.254 nan 8.190 nan 0.000 0.457 55 L N -0.155 121.006 121.223 -0.102 0.000 2.017 55 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 55 L C 2.184 178.893 176.870 -0.268 0.000 1.073 55 L CA 1.958 56.564 54.840 -0.390 0.000 0.745 55 L CB -0.535 41.152 42.059 -0.620 0.000 0.894 55 L HN 0.204 nan 8.230 nan 0.000 0.432 56 L N -0.710 120.442 121.223 -0.117 0.000 2.056 56 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 56 L C 2.578 179.444 176.870 -0.006 0.000 1.078 56 L CA 1.368 56.206 54.840 -0.004 0.000 0.749 56 L CB -0.674 41.370 42.059 -0.025 0.000 0.901 56 L HN 0.253 nan 8.230 nan 0.000 0.433 57 K N 0.282 120.643 120.400 -0.065 0.000 2.097 57 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 57 K C 1.947 178.508 176.600 -0.065 0.000 1.049 57 K CA 1.847 58.098 56.287 -0.060 0.000 0.933 57 K CB -0.509 31.944 32.500 -0.078 0.000 0.717 57 K HN 0.124 nan 8.250 nan 0.000 0.442 58 T N 1.392 115.882 114.554 -0.107 0.000 2.746 58 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 58 T C 1.701 176.301 174.700 -0.168 0.000 1.039 58 T CA 1.532 63.554 62.100 -0.129 0.000 1.142 58 T CB -0.124 68.651 68.868 -0.155 0.000 0.866 58 T HN 0.105 nan 8.240 nan 0.000 0.444 59 M N 1.025 120.495 119.600 -0.215 0.000 2.065 59 M HA -0.097 4.383 4.480 -0.000 0.000 0.259 59 M C 2.875 179.085 176.300 -0.150 0.000 1.069 59 M CA 1.174 56.297 55.300 -0.294 0.000 1.110 59 M CB -1.823 30.591 32.600 -0.309 0.000 1.328 59 M HN 0.454 nan 8.290 nan 0.000 0.405 60 C N 1.547 120.892 119.300 0.076 0.000 2.393 60 C HA -0.215 4.245 4.460 -0.000 0.000 0.276 60 C C 2.239 177.226 174.990 -0.006 0.000 1.215 60 C CA 1.633 60.724 59.018 0.122 0.000 1.743 60 C CB -1.129 26.676 27.740 0.109 0.000 2.044 60 C HN 0.512 nan 8.230 nan 0.000 0.464 61 D N 0.080 120.458 120.400 -0.036 0.000 2.264 61 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 61 D C 1.866 178.128 176.300 -0.063 0.000 0.966 61 D CA 0.931 54.904 54.000 -0.045 0.000 0.864 61 D CB -0.351 40.422 40.800 -0.045 0.000 0.933 61 D HN 0.552 nan 8.370 nan 0.000 0.499 62 K N 0.636 120.975 120.400 -0.101 0.000 2.410 62 K HA 0.081 4.401 4.320 -0.000 0.000 0.200 62 K C 0.078 176.599 176.600 -0.132 0.000 1.023 62 K CA -0.178 56.041 56.287 -0.114 0.000 1.149 62 K CB 0.294 32.703 32.500 -0.152 0.000 0.859 62 K HN -0.008 nan 8.250 nan 0.000 0.514 63 N N 0.278 118.904 118.700 -0.124 0.000 2.782 63 N HA -0.151 4.589 4.740 -0.000 0.000 0.251 63 N C -0.421 174.955 175.510 -0.223 0.000 1.101 63 N CA 0.510 53.484 53.050 -0.128 0.000 0.764 63 N CB -1.725 36.714 38.487 -0.080 0.000 1.122 63 N HN -0.039 nan 8.380 nan 0.000 0.561 64 V N 0.929 120.637 119.914 -0.342 0.000 2.649 64 V HA 0.228 4.348 4.120 -0.000 0.000 0.292 64 V C 0.986 176.637 176.094 -0.737 0.000 1.055 64 V CA -0.334 61.635 62.300 -0.552 0.000 1.023 64 V CB 1.468 32.862 31.823 -0.715 0.000 0.992 64 V HN 0.173 nan 8.190 nan 0.000 0.480 65 N N 1.796 119.996 118.700 -0.834 0.000 2.566 65 N HA 0.634 5.374 4.740 -0.000 0.000 0.299 65 N C -0.983 173.856 175.510 -1.119 0.000 1.277 65 N CA -0.355 52.146 53.050 -0.915 0.000 0.965 65 N CB 0.773 38.550 38.487 -1.184 0.000 1.142 65 N HN 0.452 nan 8.380 nan 0.000 0.596 66 F N -0.790 119.036 119.950 -0.207 0.000 2.578 66 F HA 0.225 4.752 4.527 0.000 0.000 0.311 66 F C -0.296 175.580 175.800 0.127 0.000 1.094 66 F CA -1.026 56.969 58.000 -0.007 0.000 0.923 66 F CB 1.663 40.651 39.000 -0.019 0.000 1.230 66 F HN 0.228 nan 8.300 nan 0.000 0.450 67 D N 2.175 122.695 120.400 0.200 0.000 2.392 67 D HA 0.425 5.065 4.640 -0.000 0.000 0.228 67 D C -1.266 175.075 176.300 0.068 0.000 1.074 67 D CA -0.077 53.988 54.000 0.108 0.000 0.838 67 D CB 0.817 41.624 40.800 0.012 0.000 1.067 67 D HN 0.464 nan 8.370 nan 0.000 0.511 68 C N 3.211 122.551 119.300 0.067 0.000 2.376 68 C HA 0.799 5.259 4.460 -0.000 0.000 0.335 68 C C 1.431 176.457 174.990 0.059 0.000 1.229 68 C CA -0.452 58.560 59.018 -0.010 0.000 1.867 68 C CB 0.819 28.480 27.740 -0.132 0.000 2.319 68 C HN 0.823 nan 8.230 nan 0.000 0.515 69 A N 1.922 124.792 122.820 0.083 0.000 2.252 69 A HA 0.451 4.771 4.320 -0.000 0.000 0.213 69 A C 0.756 178.545 177.584 0.342 0.000 1.188 69 A CA 0.612 52.812 52.037 0.272 0.000 0.863 69 A CB -0.028 19.097 19.000 0.208 0.000 0.893 69 A HN 1.077 nan 8.150 nan 0.000 0.495 70 S N -2.286 113.455 115.700 0.068 0.000 2.643 70 S HA 0.390 4.860 4.470 -0.000 0.000 0.270 70 S C 0.757 175.244 174.600 -0.188 0.000 1.166 70 S CA 0.276 58.503 58.200 0.044 0.000 0.815 70 S CB 0.782 64.006 63.200 0.041 0.000 1.139 70 S HN 0.691 nan 8.310 nan 0.000 0.472 71 S N 0.690 116.324 115.700 -0.110 0.000 2.382 71 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 71 S C 1.964 176.428 174.600 -0.226 0.000 1.027 71 S CA 1.606 59.691 58.200 -0.191 0.000 0.991 71 S CB -1.008 61.991 63.200 -0.335 0.000 0.823 71 S HN 0.931 nan 8.310 nan 0.000 0.469 72 S N 1.682 117.277 115.700 -0.175 0.000 2.370 72 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 72 S C 1.929 176.469 174.600 -0.099 0.000 1.033 72 S CA 1.455 59.573 58.200 -0.136 0.000 1.011 72 S CB -0.540 62.606 63.200 -0.090 0.000 0.852 72 S HN 0.713 nan 8.310 nan 0.000 0.457 73 E N 0.240 120.384 120.200 -0.094 0.000 2.107 73 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 73 E C 2.072 178.606 176.600 -0.111 0.000 0.982 73 E CA 1.165 57.512 56.400 -0.089 0.000 0.809 73 E CB -0.226 29.431 29.700 -0.073 0.000 0.756 73 E HN 0.563 nan 8.360 nan 0.000 0.459 74 I N 1.519 122.015 120.570 -0.122 0.000 2.127 74 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 74 I C 2.320 178.433 176.117 -0.008 0.000 1.075 74 I CA 1.415 62.670 61.300 -0.076 0.000 1.334 74 I CB -0.217 37.771 38.000 -0.019 0.000 1.040 74 I HN 0.020 nan 8.210 nan 0.000 0.405 75 K N 0.773 121.201 120.400 0.046 0.000 2.063 75 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 75 K C 2.126 178.704 176.600 -0.037 0.000 1.048 75 K CA 1.512 57.826 56.287 0.045 0.000 0.928 75 K CB -0.177 32.311 32.500 -0.020 0.000 0.713 75 K HN 0.285 nan 8.250 nan 0.000 0.442 76 K N 0.500 120.857 120.400 -0.072 0.000 2.032 76 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 76 K C 2.119 178.626 176.600 -0.155 0.000 1.048 76 K CA 1.501 57.731 56.287 -0.094 0.000 0.927 76 K CB -0.185 32.264 32.500 -0.085 0.000 0.712 76 K HN -0.037 nan 8.250 nan 0.000 0.441 77 V N 1.703 121.483 119.914 -0.224 0.000 2.358 77 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 77 V C 2.185 178.110 176.094 -0.283 0.000 1.047 77 V CA 1.520 63.581 62.300 -0.398 0.000 1.035 77 V CB -0.366 31.123 31.823 -0.557 0.000 0.658 77 V HN 0.274 nan 8.190 nan 0.000 0.452 78 I N -0.359 120.110 120.570 -0.168 0.000 2.226 78 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 78 I C 2.617 178.680 176.117 -0.090 0.000 1.100 78 I CA 1.520 62.755 61.300 -0.109 0.000 1.374 78 I CB -0.322 37.643 38.000 -0.059 0.000 1.057 78 I HN 0.314 nan 8.210 nan 0.000 0.413 79 Q N 0.221 119.973 119.800 -0.080 0.000 2.226 79 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 79 Q C 2.049 178.002 176.000 -0.077 0.000 0.975 79 Q CA 1.164 56.929 55.803 -0.064 0.000 0.866 79 Q CB 0.038 28.746 28.738 -0.050 0.000 0.915 79 Q HN 0.411 nan 8.270 nan 0.000 0.440 80 I N -1.431 119.071 120.570 -0.113 0.000 2.676 80 I HA -0.031 4.139 4.170 -0.000 0.000 0.259 80 I C 1.365 177.427 176.117 -0.091 0.000 1.194 80 I CA 1.546 62.778 61.300 -0.113 0.000 1.473 80 I CB -0.875 37.022 38.000 -0.171 0.000 1.096 80 I HN 0.401 nan 8.210 nan 0.000 0.443 81 G N 0.446 109.191 108.800 -0.091 0.000 2.154 81 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.186 81 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.186 81 G C 0.241 175.105 174.900 -0.061 0.000 1.000 81 G CA 0.017 45.078 45.100 -0.065 0.000 0.664 81 G HN 0.119 nan 8.290 nan 0.000 0.513 82 V N 1.301 121.159 119.914 -0.093 0.000 2.583 82 V HA 0.601 4.721 4.120 -0.000 0.000 0.287 82 V C 1.381 177.447 176.094 -0.048 0.000 1.051 82 V CA 0.373 62.637 62.300 -0.060 0.000 1.010 82 V CB 1.620 33.363 31.823 -0.133 0.000 0.988 82 V HN 0.587 nan 8.190 nan 0.000 0.478 83 S N 5.393 121.087 115.700 -0.011 0.000 2.537 83 S HA 0.141 4.611 4.470 -0.000 0.000 0.286 83 S C -1.313 173.286 174.600 -0.003 0.000 1.299 83 S CA -0.857 57.338 58.200 -0.009 0.000 1.067 83 S CB 0.812 64.016 63.200 0.006 0.000 0.864 83 S HN 0.639 nan 8.310 nan 0.000 0.494 84 P HA -0.096 nan 4.420 nan 0.000 0.223 84 P C 1.449 178.767 177.300 0.029 0.000 1.144 84 P CA 1.073 64.163 63.100 -0.017 0.000 0.783 84 P CB -0.110 31.556 31.700 -0.057 0.000 0.771 85 S N -0.588 115.133 115.700 0.036 0.000 2.442 85 S HA -0.119 4.351 4.470 -0.000 0.000 0.236 85 S C 1.746 176.404 174.600 0.096 0.000 1.007 85 S CA 0.753 58.990 58.200 0.061 0.000 0.965 85 S CB -0.785 62.444 63.200 0.047 0.000 0.773 85 S HN 0.173 nan 8.310 nan 0.000 0.504 86 R N 0.239 120.798 120.500 0.099 0.000 2.310 86 R HA 0.417 4.757 4.340 -0.000 0.000 0.202 86 R C -0.277 176.151 176.300 0.213 0.000 0.933 86 R CA 0.097 56.272 56.100 0.125 0.000 1.054 86 R CB -0.051 30.311 30.300 0.103 0.000 0.985 86 R HN 0.461 nan 8.270 nan 0.000 0.489 87 I N 1.217 121.910 120.570 0.204 0.000 2.377 87 I HA 0.216 4.386 4.170 -0.000 0.000 0.293 87 I C -0.562 175.678 176.117 0.206 0.000 0.987 87 I CA -1.055 60.379 61.300 0.223 0.000 1.185 87 I CB 1.614 39.675 38.000 0.102 0.000 1.341 87 I HN -0.197 nan 8.210 nan 0.000 0.455 88 I N 6.500 127.195 120.570 0.208 0.000 2.336 88 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 88 I C -0.219 176.008 176.117 0.183 0.000 0.991 88 I CA -0.724 60.636 61.300 0.100 0.000 1.227 88 I CB 0.847 38.788 38.000 -0.098 0.000 1.366 88 I HN 0.307 nan 8.210 nan 0.000 0.466 89 F N 7.176 127.152 119.950 0.044 0.000 2.619 89 F HA 0.396 4.923 4.527 -0.000 0.000 0.350 89 F C 0.850 176.675 175.800 0.042 0.000 1.259 89 F CA -1.294 56.743 58.000 0.061 0.000 1.204 89 F CB -0.172 38.878 39.000 0.084 0.000 1.556 89 F HN 0.544 nan 8.300 nan 0.000 0.650 90 A N 4.371 127.374 122.820 0.305 0.000 3.197 90 A HA 0.172 4.492 4.320 -0.000 0.000 0.263 90 A C -0.431 177.199 177.584 0.076 0.000 1.524 90 A CA -0.061 52.037 52.037 0.102 0.000 1.176 90 A CB -0.945 18.056 19.000 0.001 0.000 1.096 90 A HN 0.624 nan 8.150 nan 0.000 0.655 91 H N 0.290 119.352 119.070 -0.013 0.000 2.744 91 H HA 0.284 4.840 4.556 -0.000 0.000 0.339 91 H C 1.032 176.271 175.328 -0.148 0.000 1.004 91 H CA 0.299 56.274 56.048 -0.121 0.000 1.257 91 H CB 1.659 31.423 29.762 0.003 0.000 1.552 91 H HN 0.315 nan 8.280 nan 0.000 0.522 92 T N 1.441 116.108 114.554 0.187 0.000 3.113 92 T HA 0.075 4.425 4.350 -0.000 0.000 0.263 92 T C 0.686 175.533 174.700 0.245 0.000 1.143 92 T CA 0.233 62.446 62.100 0.188 0.000 1.090 92 T CB -0.005 68.976 68.868 0.187 0.000 0.922 92 T HN 0.304 nan 8.240 nan 0.000 0.521 93 M N 1.966 121.770 119.600 0.339 0.000 2.022 93 M HA 0.488 4.968 4.480 -0.000 0.000 0.298 93 M C -1.080 175.084 176.300 -0.226 0.000 0.909 93 M CA -0.370 54.992 55.300 0.104 0.000 0.914 93 M CB 1.714 34.465 32.600 0.250 0.000 1.486 93 M HN 0.104 nan 8.290 nan 0.000 0.415 94 K N 1.364 121.639 120.400 -0.207 0.000 2.270 94 K HA 0.525 4.845 4.320 -0.000 0.000 0.255 94 K C 0.292 176.815 176.600 -0.128 0.000 0.936 94 K CA -0.633 55.479 56.287 -0.291 0.000 0.809 94 K CB 2.160 34.329 32.500 -0.552 0.000 1.131 94 K HN 0.670 nan 8.250 nan 0.000 0.427 95 T N -0.636 113.875 114.554 -0.072 0.000 2.900 95 T HA 0.147 4.497 4.350 -0.000 0.000 0.307 95 T C 1.558 176.219 174.700 -0.065 0.000 1.065 95 T CA -0.366 61.701 62.100 -0.054 0.000 1.105 95 T CB 0.364 69.209 68.868 -0.039 0.000 0.979 95 T HN 0.502 nan 8.240 nan 0.000 0.544 96 I N 0.877 121.365 120.570 -0.135 0.000 2.151 96 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 96 I C 2.270 178.249 176.117 -0.231 0.000 1.080 96 I CA 1.629 62.746 61.300 -0.306 0.000 1.339 96 I CB -0.326 37.343 38.000 -0.551 0.000 1.039 96 I HN 0.704 nan 8.210 nan 0.000 0.409 97 D N 0.558 120.874 120.400 -0.140 0.000 2.178 97 D HA -0.164 4.476 4.640 -0.000 0.000 0.202 97 D C 1.721 178.048 176.300 0.045 0.000 0.974 97 D CA 1.181 55.145 54.000 -0.060 0.000 0.841 97 D CB -0.310 40.457 40.800 -0.054 0.000 0.953 97 D HN 0.324 nan 8.370 nan 0.000 0.478 98 D N 0.069 120.518 120.400 0.081 0.000 2.178 98 D HA -0.037 4.603 4.640 -0.000 0.000 0.202 98 D C 2.286 178.805 176.300 0.364 0.000 0.974 98 D CA 0.228 54.371 54.000 0.239 0.000 0.841 98 D CB -0.143 40.842 40.800 0.309 0.000 0.953 98 D HN 0.211 nan 8.370 nan 0.000 0.478 99 L N 0.169 121.524 121.223 0.221 0.000 2.056 99 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 99 L C 2.336 179.285 176.870 0.131 0.000 1.078 99 L CA 0.672 55.651 54.840 0.231 0.000 0.749 99 L CB -0.219 41.939 42.059 0.165 0.000 0.901 99 L HN 0.033 nan 8.230 nan 0.000 0.433 100 I N -1.000 119.620 120.570 0.084 0.000 2.226 100 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 100 I C 2.456 178.597 176.117 0.041 0.000 1.100 100 I CA 1.437 62.764 61.300 0.044 0.000 1.374 100 I CB -0.332 37.699 38.000 0.052 0.000 1.057 100 I HN 0.148 nan 8.210 nan 0.000 0.413 101 F N 1.844 121.781 119.950 -0.023 0.000 2.102 101 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 101 F C 2.494 178.273 175.800 -0.036 0.000 1.105 101 F CA 1.477 59.461 58.000 -0.028 0.000 1.239 101 F CB -0.442 38.547 39.000 -0.017 0.000 0.991 101 F HN 0.007 nan 8.300 nan 0.000 0.474 102 A N 0.457 123.291 122.820 0.023 0.000 1.883 102 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 102 A C 2.377 179.837 177.584 -0.207 0.000 1.186 102 A CA 2.027 54.041 52.037 -0.040 0.000 0.624 102 A CB -0.983 18.226 19.000 0.348 0.000 0.822 102 A HN 0.481 nan 8.150 nan 0.000 0.444 103 K N -0.643 119.481 120.400 -0.460 0.000 2.032 103 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 103 K C 1.394 177.805 176.600 -0.315 0.000 1.048 103 K CA 1.836 57.693 56.287 -0.717 0.000 0.927 103 K CB -0.304 31.679 32.500 -0.862 0.000 0.712 103 K HN 0.407 nan 8.250 nan 0.000 0.441 104 D N 0.583 120.818 120.400 -0.274 0.000 2.117 104 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 104 D C 2.100 178.248 176.300 -0.254 0.000 0.987 104 D CA 1.041 54.909 54.000 -0.220 0.000 0.829 104 D CB -0.023 40.666 40.800 -0.185 0.000 0.961 104 D HN 0.280 nan 8.370 nan 0.000 0.460 105 Q N -0.716 118.847 119.800 -0.395 0.000 2.245 105 Q HA 0.083 4.423 4.340 -0.000 0.000 0.201 105 Q C 1.396 177.276 176.000 -0.200 0.000 0.955 105 Q CA 1.094 56.679 55.803 -0.364 0.000 0.870 105 Q CB 0.583 28.961 28.738 -0.601 0.000 0.945 105 Q HN 0.408 nan 8.270 nan 0.000 0.461 106 G N -0.070 108.642 108.800 -0.147 0.000 2.159 106 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.170 106 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.170 106 G C -0.088 174.819 174.900 0.011 0.000 1.007 106 G CA -0.004 45.068 45.100 -0.047 0.000 0.672 106 G HN 0.150 nan 8.290 nan 0.000 0.507 107 V N 2.535 122.458 119.914 0.015 0.000 2.356 107 V HA 0.454 4.574 4.120 -0.000 0.000 0.258 107 V C 0.432 176.686 176.094 0.267 0.000 1.065 107 V CA 0.626 62.989 62.300 0.105 0.000 0.935 107 V CB 1.058 32.918 31.823 0.062 0.000 1.061 107 V HN 0.501 nan 8.190 nan 0.000 0.484 108 D N 3.708 124.228 120.400 0.200 0.000 2.673 108 D HA 0.250 4.890 4.640 -0.000 0.000 0.278 108 D C -0.270 176.052 176.300 0.036 0.000 1.393 108 D CA -0.109 53.986 54.000 0.158 0.000 0.805 108 D CB 0.178 41.079 40.800 0.168 0.000 1.110 108 D HN 0.433 nan 8.370 nan 0.000 0.476 109 I N 0.612 121.226 120.570 0.072 0.000 2.499 109 I HA 0.749 4.919 4.170 -0.000 0.000 0.288 109 I C -0.626 175.533 176.117 0.070 0.000 1.048 109 I CA -0.911 60.407 61.300 0.031 0.000 1.062 109 I CB 2.014 40.027 38.000 0.022 0.000 1.238 109 I HN 0.136 nan 8.210 nan 0.000 0.426 110 A N 3.524 126.361 122.820 0.028 0.000 2.594 110 A HA 0.885 5.205 4.320 -0.000 0.000 0.291 110 A C -0.472 177.138 177.584 0.044 0.000 1.105 110 A CA -0.601 51.466 52.037 0.050 0.000 0.694 110 A CB 1.870 20.870 19.000 -0.001 0.000 1.291 110 A HN 0.643 nan 8.150 nan 0.000 0.410 111 T N -1.076 113.503 114.554 0.041 0.000 2.944 111 T HA 0.846 5.196 4.350 -0.000 0.000 0.284 111 T C -0.380 174.431 174.700 0.184 0.000 1.010 111 T CA -0.308 61.831 62.100 0.065 0.000 1.025 111 T CB 0.963 69.811 68.868 -0.033 0.000 1.079 111 T HN 1.677 nan 8.240 nan 0.000 0.516 112 F N -0.603 119.328 119.950 -0.031 0.000 2.686 112 F HA 0.700 5.227 4.527 -0.000 0.000 0.311 112 F C -1.023 174.799 175.800 0.035 0.000 1.128 112 F CA -1.075 56.930 58.000 0.008 0.000 0.946 112 F CB 1.518 40.520 39.000 0.003 0.000 1.336 112 F HN 0.618 nan 8.300 nan 0.000 0.457 113 D N -0.480 119.946 120.400 0.044 0.000 2.567 113 D HA 0.247 4.887 4.640 -0.000 0.000 0.268 113 D C -0.780 175.599 176.300 0.131 0.000 1.448 113 D CA 0.298 54.270 54.000 -0.047 0.000 0.811 113 D CB 0.123 40.926 40.800 0.005 0.000 1.192 113 D HN 0.752 nan 8.370 nan 0.000 0.488 114 S N -1.223 114.655 115.700 0.295 0.000 2.556 114 S HA 0.507 4.977 4.470 -0.000 0.000 0.271 114 S C 0.914 175.667 174.600 0.255 0.000 1.135 114 S CA -0.024 58.330 58.200 0.257 0.000 0.858 114 S CB 1.611 64.964 63.200 0.254 0.000 1.114 114 S HN 0.078 nan 8.310 nan 0.000 0.468 115 S N 0.928 116.677 115.700 0.082 0.000 2.383 115 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 115 S C 1.298 175.840 174.600 -0.097 0.000 1.026 115 S CA 0.709 58.818 58.200 -0.153 0.000 0.981 115 S CB -1.046 61.784 63.200 -0.617 0.000 0.818 115 S HN 0.624 nan 8.310 nan 0.000 0.472 116 F N 2.147 122.138 119.950 0.067 0.000 2.216 116 F HA 0.109 4.636 4.527 -0.000 0.000 0.300 116 F C 2.689 178.554 175.800 0.110 0.000 1.085 116 F CA 1.216 59.269 58.000 0.089 0.000 1.326 116 F CB -0.576 38.462 39.000 0.063 0.000 1.027 116 F HN 0.242 nan 8.300 nan 0.000 0.497 117 E N 0.626 120.992 120.200 0.277 0.000 2.106 117 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 117 E C 2.119 178.783 176.600 0.107 0.000 0.984 117 E CA 0.992 57.507 56.400 0.193 0.000 0.806 117 E CB -0.359 29.472 29.700 0.217 0.000 0.750 117 E HN 0.368 nan 8.360 nan 0.000 0.458 118 L N 0.594 121.855 121.223 0.064 0.000 2.083 118 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 118 L C 1.891 178.791 176.870 0.049 0.000 1.083 118 L CA 1.218 56.030 54.840 -0.047 0.000 0.752 118 L CB -0.439 41.591 42.059 -0.049 0.000 0.899 118 L HN 0.150 nan 8.230 nan 0.000 0.433 119 D N 0.346 120.832 120.400 0.144 0.000 2.104 119 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 119 D C 2.187 178.595 176.300 0.181 0.000 0.994 119 D CA 1.256 55.348 54.000 0.153 0.000 0.830 119 D CB -0.068 40.845 40.800 0.188 0.000 0.959 119 D HN 0.259 nan 8.370 nan 0.000 0.452 120 K N 0.161 120.690 120.400 0.214 0.000 2.026 120 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 120 K C 2.180 178.938 176.600 0.264 0.000 1.048 120 K CA 0.582 57.047 56.287 0.296 0.000 0.929 120 K CB -0.000 32.641 32.500 0.236 0.000 0.713 120 K HN 0.111 nan 8.250 nan 0.000 0.439 121 I N 0.634 121.289 120.570 0.141 0.000 2.163 121 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 121 I C 2.421 178.576 176.117 0.063 0.000 1.085 121 I CA 1.719 63.069 61.300 0.082 0.000 1.347 121 I CB -1.252 36.720 38.000 -0.045 0.000 1.044 121 I HN 0.294 nan 8.210 nan 0.000 0.408 122 H N 1.096 120.136 119.070 -0.051 0.000 2.319 122 H HA -0.163 4.393 4.556 -0.000 0.000 0.297 122 H C 2.179 177.441 175.328 -0.110 0.000 1.097 122 H CA 2.680 58.673 56.048 -0.090 0.000 1.285 122 H CB -0.041 29.648 29.762 -0.122 0.000 1.368 122 H HN 0.213 nan 8.280 nan 0.000 0.495 123 T N -0.989 113.468 114.554 -0.162 0.000 2.896 123 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 123 T C 0.992 175.339 174.700 -0.588 0.000 1.050 123 T CA 1.508 63.327 62.100 -0.468 0.000 1.140 123 T CB -0.148 68.338 68.868 -0.636 0.000 0.877 123 T HN 0.403 nan 8.240 nan 0.000 0.457 124 Y N -1.157 119.152 120.300 0.015 0.000 2.467 124 Y HA 0.341 4.891 4.550 -0.000 0.000 0.259 124 Y C 1.131 177.078 175.900 0.079 0.000 1.084 124 Y CA -0.236 57.885 58.100 0.036 0.000 1.275 124 Y CB 0.652 39.145 38.460 0.054 0.000 1.208 124 Y HN 0.169 nan 8.280 nan 0.000 0.511 125 H N 0.644 119.765 119.070 0.086 0.000 2.946 125 H HA 0.273 4.829 4.556 -0.000 0.000 0.217 125 H C -2.383 172.940 175.328 -0.009 0.000 1.393 125 H CA -2.746 53.331 56.048 0.048 0.000 1.306 125 H CB 0.745 30.554 29.762 0.080 0.000 2.062 125 H HN -0.051 nan 8.280 nan 0.000 0.520 126 P HA -0.076 nan 4.420 nan 0.000 0.222 126 P C 0.571 177.854 177.300 -0.028 0.000 1.147 126 P CA 0.890 63.965 63.100 -0.041 0.000 0.790 126 P CB 0.608 32.225 31.700 -0.138 0.000 0.780 127 N N -1.280 117.434 118.700 0.022 0.000 2.235 127 N HA 0.021 4.761 4.740 -0.000 0.000 0.209 127 N C 0.127 175.591 175.510 -0.077 0.000 1.122 127 N CA -0.174 52.874 53.050 -0.004 0.000 0.845 127 N CB -0.606 37.903 38.487 0.036 0.000 1.004 127 N HN 0.119 nan 8.380 nan 0.000 0.499 128 C N 2.340 121.467 119.300 -0.288 0.000 2.634 128 C HA 0.083 4.543 4.460 -0.000 0.000 0.418 128 C C 0.594 175.454 174.990 -0.216 0.000 1.373 128 C CA -0.466 58.257 59.018 -0.492 0.000 1.756 128 C CB -0.759 26.408 27.740 -0.956 0.000 2.589 128 C HN 0.248 nan 8.230 nan 0.000 0.602 129 K N 6.680 127.005 120.400 -0.125 0.000 2.297 129 K HA 0.343 4.663 4.320 -0.000 0.000 0.286 129 K C -0.218 176.336 176.600 -0.077 0.000 1.053 129 K CA 0.029 56.274 56.287 -0.069 0.000 0.940 129 K CB 0.652 33.143 32.500 -0.014 0.000 1.019 129 K HN 0.587 nan 8.250 nan 0.000 0.475 130 M N 3.657 123.215 119.600 -0.071 0.000 2.363 130 M HA 0.420 4.900 4.480 -0.000 0.000 0.343 130 M C -0.158 176.185 176.300 0.072 0.000 1.165 130 M CA -0.696 54.609 55.300 0.008 0.000 1.046 130 M CB 0.967 33.519 32.600 -0.079 0.000 1.648 130 M HN 0.472 nan 8.290 nan 0.000 0.452 131 I N 3.452 124.095 120.570 0.122 0.000 2.389 131 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 131 I C -0.628 175.440 176.117 -0.081 0.000 0.999 131 I CA -1.005 60.296 61.300 0.002 0.000 1.129 131 I CB 1.867 39.818 38.000 -0.082 0.000 1.288 131 I HN 0.457 nan 8.210 nan 0.000 0.444 132 L N 7.565 128.650 121.223 -0.229 0.000 2.361 132 L HA 0.308 4.648 4.340 -0.000 0.000 0.278 132 L C 0.311 176.962 176.870 -0.367 0.000 1.113 132 L CA 0.238 54.683 54.840 -0.659 0.000 0.849 132 L CB 0.348 42.090 42.059 -0.528 0.000 1.155 132 L HN 0.553 nan 8.230 nan 0.000 0.452 133 R N 6.521 126.797 120.500 -0.374 0.000 2.234 133 R HA 0.509 4.849 4.340 -0.000 0.000 0.324 133 R C -0.545 175.684 176.300 -0.119 0.000 1.054 133 R CA -0.487 55.509 56.100 -0.172 0.000 0.912 133 R CB 0.353 30.580 30.300 -0.122 0.000 1.030 133 R HN 0.836 nan 8.270 nan 0.000 0.455 134 I N 0.624 121.177 120.570 -0.028 0.000 2.525 134 I HA 0.487 4.657 4.170 -0.000 0.000 0.301 134 I C -0.293 175.846 176.117 0.035 0.000 0.992 134 I CA -1.152 60.145 61.300 -0.006 0.000 1.162 134 I CB 1.670 39.670 38.000 -0.001 0.000 1.332 134 I HN 0.549 nan 8.210 nan 0.000 0.458 135 R N 4.683 125.191 120.500 0.014 0.000 2.267 135 R HA 0.495 4.835 4.340 -0.000 0.000 0.319 135 R C -1.670 174.621 176.300 -0.016 0.000 1.067 135 R CA -0.179 55.932 56.100 0.020 0.000 0.936 135 R CB 0.626 30.933 30.300 0.011 0.000 1.006 135 R HN 0.881 nan 8.270 nan 0.000 0.452 136 C N 4.680 123.967 119.300 -0.022 0.000 2.919 136 C HA 0.271 4.731 4.460 -0.000 0.000 0.337 136 C C -1.270 173.671 174.990 -0.082 0.000 1.039 136 C CA -1.234 57.722 59.018 -0.105 0.000 1.373 136 C CB 0.731 28.308 27.740 -0.272 0.000 1.843 136 C HN 0.780 nan 8.230 nan 0.000 0.493 137 D N 1.531 121.901 120.400 -0.052 0.000 2.264 137 D HA 0.294 4.934 4.640 -0.000 0.000 0.249 137 D C -0.238 176.041 176.300 -0.035 0.000 1.070 137 D CA 0.195 54.180 54.000 -0.025 0.000 0.912 137 D CB 1.054 41.850 40.800 -0.008 0.000 1.193 137 D HN 0.541 nan 8.370 nan 0.000 0.427 138 D N 1.383 121.774 120.400 -0.015 0.000 2.359 138 D HA 0.161 4.801 4.640 -0.000 0.000 0.230 138 D C -1.745 174.575 176.300 0.034 0.000 1.118 138 D CA -2.166 51.842 54.000 0.013 0.000 0.844 138 D CB 1.470 42.293 40.800 0.038 0.000 1.059 138 D HN -0.032 nan 8.370 nan 0.000 0.493 139 P HA -0.052 nan 4.420 nan 0.000 0.226 139 P C 0.047 177.374 177.300 0.045 0.000 1.153 139 P CA 0.636 63.755 63.100 0.032 0.000 0.777 139 P CB 0.354 32.070 31.700 0.026 0.000 0.794 140 N N -0.458 118.281 118.700 0.064 0.000 2.270 140 N HA 0.195 4.935 4.740 -0.000 0.000 0.198 140 N C 0.476 176.044 175.510 0.097 0.000 1.117 140 N CA -0.135 52.961 53.050 0.077 0.000 0.845 140 N CB -0.144 38.396 38.487 0.087 0.000 0.980 140 N HN 0.083 nan 8.380 nan 0.000 0.486 141 A N -0.201 122.677 122.820 0.097 0.000 2.483 141 A HA 0.143 4.463 4.320 -0.000 0.000 0.238 141 A C 1.413 179.055 177.584 0.096 0.000 1.070 141 A CA 0.068 52.175 52.037 0.117 0.000 0.770 141 A CB 0.143 19.205 19.000 0.103 0.000 1.008 141 A HN 0.240 nan 8.150 nan 0.000 0.497 142 T N 0.864 115.488 114.554 0.117 0.000 2.708 142 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 142 T C 0.644 175.375 174.700 0.051 0.000 1.037 142 T CA 1.721 63.877 62.100 0.093 0.000 1.146 142 T CB -0.180 68.762 68.868 0.124 0.000 0.865 142 T HN 0.407 nan 8.240 nan 0.000 0.435 143 V N 3.052 122.980 119.914 0.022 0.000 2.350 143 V HA 0.307 4.427 4.120 -0.000 0.000 0.285 143 V C -0.366 175.710 176.094 -0.031 0.000 1.014 143 V CA -0.992 61.295 62.300 -0.021 0.000 0.831 143 V CB 1.555 33.323 31.823 -0.092 0.000 1.000 143 V HN 0.244 nan 8.190 nan 0.000 0.433 144 Q N 4.066 123.858 119.800 -0.014 0.000 2.314 144 Q HA 0.441 4.781 4.340 -0.000 0.000 0.258 144 Q C 0.302 176.285 176.000 -0.028 0.000 0.954 144 Q CA 0.062 55.857 55.803 -0.013 0.000 0.890 144 Q CB 2.043 30.781 28.738 -0.001 0.000 1.210 144 Q HN 0.713 nan 8.270 nan 0.000 0.410 145 L N 0.251 121.461 121.223 -0.022 0.000 2.993 145 L HA 0.202 4.542 4.340 -0.000 0.000 0.264 145 L C 1.737 178.637 176.870 0.050 0.000 1.154 145 L CA 0.297 55.144 54.840 0.012 0.000 0.972 145 L CB 0.260 42.290 42.059 -0.048 0.000 1.373 145 L HN 0.739 nan 8.230 nan 0.000 0.564 146 G N 0.653 109.465 108.800 0.020 0.000 2.421 146 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 146 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 146 G C 1.284 176.176 174.900 -0.013 0.000 1.171 146 G CA 0.750 45.861 45.100 0.018 0.000 0.775 146 G HN 0.223 nan 8.290 nan 0.000 0.543 147 N N 0.397 119.074 118.700 -0.038 0.000 2.094 147 N HA -0.101 4.639 4.740 -0.000 0.000 0.191 147 N C 2.031 177.466 175.510 -0.126 0.000 1.023 147 N CA 1.361 54.371 53.050 -0.067 0.000 0.857 147 N CB -0.197 38.251 38.487 -0.066 0.000 1.013 147 N HN 0.469 nan 8.380 nan 0.000 0.426 148 K N -1.468 118.807 120.400 -0.208 0.000 2.211 148 K HA 0.053 4.373 4.320 -0.000 0.000 0.201 148 K C -0.412 175.800 176.600 -0.647 0.000 1.052 148 K CA 0.506 56.505 56.287 -0.480 0.000 0.973 148 K CB 0.298 32.398 32.500 -0.666 0.000 0.766 148 K HN -0.082 nan 8.250 nan 0.000 0.466 149 F N -0.143 119.781 119.950 -0.043 0.000 2.563 149 F HA 0.542 5.069 4.527 -0.000 0.000 0.316 149 F C 0.088 175.866 175.800 -0.037 0.000 1.076 149 F CA -0.411 57.562 58.000 -0.044 0.000 0.921 149 F CB 2.358 41.311 39.000 -0.078 0.000 1.209 149 F HN 0.166 nan 8.300 nan 0.000 0.462 150 G N 0.971 109.875 108.800 0.174 0.000 2.911 150 G HA2 0.455 4.415 3.960 -0.000 0.000 0.686 150 G HA3 0.455 4.415 3.960 -0.000 0.000 0.686 150 G C -1.151 173.764 174.900 0.024 0.000 1.136 150 G CA -0.795 44.346 45.100 0.068 0.000 0.764 150 G HN 1.102 nan 8.290 nan 0.000 0.626 151 A N 2.465 125.275 122.820 -0.017 0.000 2.388 151 A HA 0.674 4.994 4.320 -0.000 0.000 0.257 151 A C 0.743 178.322 177.584 -0.009 0.000 1.095 151 A CA -0.381 51.647 52.037 -0.016 0.000 0.791 151 A CB 0.298 19.270 19.000 -0.048 0.000 1.029 151 A HN 0.830 nan 8.150 nan 0.000 0.489 152 N N 0.894 119.593 118.700 -0.001 0.000 2.467 152 N HA 0.021 4.761 4.740 -0.000 0.000 0.262 152 N C 1.076 176.584 175.510 -0.003 0.000 1.234 152 N CA -0.154 52.894 53.050 -0.005 0.000 0.952 152 N CB 0.802 39.287 38.487 -0.005 0.000 1.158 152 N HN 0.861 nan 8.380 nan 0.000 0.463 153 E N 0.535 120.730 120.200 -0.008 0.000 2.130 153 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 153 E C 0.310 176.913 176.600 0.005 0.000 0.998 153 E CA 1.426 57.823 56.400 -0.006 0.000 0.806 153 E CB 0.096 29.788 29.700 -0.013 0.000 0.738 153 E HN 0.592 nan 8.360 nan 0.000 0.459 154 D N -0.182 120.220 120.400 0.004 0.000 2.371 154 D HA -0.168 4.472 4.640 -0.000 0.000 0.221 154 D C 1.106 177.418 176.300 0.020 0.000 0.986 154 D CA 0.917 54.922 54.000 0.007 0.000 0.899 154 D CB -0.290 40.508 40.800 -0.004 0.000 0.902 154 D HN 0.534 nan 8.370 nan 0.000 0.530 155 E N -0.196 120.023 120.200 0.032 0.000 2.526 155 E HA 0.076 4.426 4.350 -0.000 0.000 0.208 155 E C 1.364 178.026 176.600 0.104 0.000 0.997 155 E CA -0.473 55.971 56.400 0.073 0.000 0.961 155 E CB 0.121 29.861 29.700 0.065 0.000 1.030 155 E HN 0.008 nan 8.360 nan 0.000 0.483 156 I N 2.290 122.896 120.570 0.061 0.000 2.091 156 I HA -0.270 3.900 4.170 -0.000 0.000 0.239 156 I C 2.651 178.816 176.117 0.081 0.000 1.061 156 I CA 1.560 62.890 61.300 0.050 0.000 1.317 156 I CB -1.150 36.866 38.000 0.026 0.000 1.031 156 I HN 0.224 nan 8.210 nan 0.000 0.401 157 R N -0.328 120.224 120.500 0.086 0.000 2.081 157 R HA -0.246 4.094 4.340 -0.000 0.000 0.235 157 R C 2.550 178.922 176.300 0.119 0.000 1.131 157 R CA 1.883 58.040 56.100 0.094 0.000 0.960 157 R CB -0.428 29.919 30.300 0.078 0.000 0.856 157 R HN 0.460 nan 8.270 nan 0.000 0.436 158 H N 0.347 119.449 119.070 0.054 0.000 2.319 158 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 158 H C 1.922 177.313 175.328 0.106 0.000 1.092 158 H CA 2.222 58.304 56.048 0.057 0.000 1.302 158 H CB -0.300 29.471 29.762 0.015 0.000 1.373 158 H HN 0.178 nan 8.280 nan 0.000 0.497 159 L N -0.311 120.923 121.223 0.019 0.000 2.083 159 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 159 L C 2.553 179.517 176.870 0.156 0.000 1.083 159 L CA 1.022 55.909 54.840 0.078 0.000 0.752 159 L CB -0.342 41.853 42.059 0.227 0.000 0.899 159 L HN 0.336 nan 8.230 nan 0.000 0.433 160 L N -0.706 120.605 121.223 0.146 0.000 2.093 160 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 160 L C 2.454 179.455 176.870 0.218 0.000 1.085 160 L CA 1.175 56.128 54.840 0.188 0.000 0.755 160 L CB -0.414 41.745 42.059 0.167 0.000 0.904 160 L HN 0.260 nan 8.230 nan 0.000 0.435 161 E N -0.888 119.370 120.200 0.096 0.000 2.106 161 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 161 E C 2.019 178.625 176.600 0.010 0.000 0.984 161 E CA 1.104 57.528 56.400 0.041 0.000 0.806 161 E CB -0.105 29.609 29.700 0.023 0.000 0.750 161 E HN 0.380 nan 8.360 nan 0.000 0.458 162 Y N 1.160 121.343 120.300 -0.193 0.000 2.181 162 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 162 Y C 2.191 177.998 175.900 -0.154 0.000 1.146 162 Y CA 1.271 59.236 58.100 -0.226 0.000 1.164 162 Y CB -0.377 37.869 38.460 -0.357 0.000 0.982 162 Y HN -0.001 nan 8.280 nan 0.000 0.515 163 A N -0.005 122.787 122.820 -0.045 0.000 1.877 163 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 163 A C 2.192 179.749 177.584 -0.046 0.000 1.186 163 A CA 2.068 54.036 52.037 -0.115 0.000 0.620 163 A CB -0.716 18.217 19.000 -0.112 0.000 0.822 163 A HN 0.395 nan 8.150 nan 0.000 0.443 164 K N -0.045 120.388 120.400 0.056 0.000 2.032 164 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 164 K C 2.276 178.795 176.600 -0.136 0.000 1.048 164 K CA 2.116 58.358 56.287 -0.076 0.000 0.927 164 K CB -0.384 32.002 32.500 -0.190 0.000 0.712 164 K HN 0.635 nan 8.250 nan 0.000 0.441 165 Q N -0.076 119.616 119.800 -0.180 0.000 2.135 165 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 165 Q C 1.303 177.127 176.000 -0.294 0.000 0.981 165 Q CA 1.461 57.128 55.803 -0.228 0.000 0.856 165 Q CB -0.021 28.560 28.738 -0.261 0.000 0.902 165 Q HN 0.397 nan 8.270 nan 0.000 0.425 166 L N 0.719 121.713 121.223 -0.381 0.000 2.627 166 L HA 0.054 4.394 4.340 -0.000 0.000 0.232 166 L C -0.360 176.442 176.870 -0.114 0.000 1.150 166 L CA -0.136 54.463 54.840 -0.402 0.000 0.917 166 L CB 0.145 41.862 42.059 -0.570 0.000 1.104 166 L HN 0.211 nan 8.230 nan 0.000 0.445 167 D N 0.598 120.943 120.400 -0.090 0.000 2.772 167 D HA -0.170 4.470 4.640 -0.000 0.000 0.233 167 D C -0.151 176.144 176.300 -0.007 0.000 1.143 167 D CA 0.791 54.775 54.000 -0.028 0.000 0.700 167 D CB -0.648 40.154 40.800 0.003 0.000 1.076 167 D HN 0.062 nan 8.370 nan 0.000 0.430 168 I N 1.041 121.595 120.570 -0.027 0.000 2.331 168 I HA 0.138 4.308 4.170 -0.000 0.000 0.292 168 I C 1.045 177.167 176.117 0.010 0.000 0.998 168 I CA -0.581 60.689 61.300 -0.050 0.000 1.267 168 I CB 1.222 39.130 38.000 -0.153 0.000 1.386 168 I HN -0.040 nan 8.210 nan 0.000 0.476 169 E N 6.053 126.251 120.200 -0.003 0.000 2.129 169 E HA 0.250 4.600 4.350 -0.000 0.000 0.283 169 E C -1.085 175.487 176.600 -0.046 0.000 1.080 169 E CA -0.344 56.084 56.400 0.046 0.000 0.867 169 E CB 0.800 30.524 29.700 0.040 0.000 1.056 169 E HN 0.352 nan 8.360 nan 0.000 0.404 170 V N 7.734 127.559 119.914 -0.149 0.000 2.385 170 V HA 0.081 4.201 4.120 -0.000 0.000 0.269 170 V C 1.032 177.010 176.094 -0.194 0.000 1.043 170 V CA -0.021 62.109 62.300 -0.284 0.000 0.906 170 V CB 0.709 32.142 31.823 -0.649 0.000 0.995 170 V HN 0.697 nan 8.190 nan 0.000 0.467 171 I N 1.965 122.425 120.570 -0.183 0.000 3.956 171 I HA 0.730 4.900 4.170 -0.000 0.000 0.333 171 I C 0.741 176.619 176.117 -0.398 0.000 1.302 171 I CA 0.276 61.392 61.300 -0.307 0.000 1.122 171 I CB 0.386 38.136 38.000 -0.417 0.000 1.013 171 I HN 0.625 nan 8.210 nan 0.000 0.405 172 G N 1.213 109.866 108.800 -0.245 0.000 2.340 172 G HA2 0.447 4.407 3.960 -0.000 0.000 0.299 172 G HA3 0.447 4.407 3.960 -0.000 0.000 0.299 172 G C -1.873 172.989 174.900 -0.064 0.000 1.291 172 G CA -0.593 44.427 45.100 -0.135 0.000 0.841 172 G HN -0.019 nan 8.290 nan 0.000 0.500 173 I N 1.170 121.755 120.570 0.025 0.000 2.582 173 I HA 0.663 4.833 4.170 -0.000 0.000 0.292 173 I C 0.229 176.324 176.117 -0.035 0.000 1.066 173 I CA -0.860 60.453 61.300 0.023 0.000 1.053 173 I CB 1.323 39.420 38.000 0.163 0.000 1.241 173 I HN 0.833 nan 8.210 nan 0.000 0.421 174 S N 5.255 120.913 115.700 -0.071 0.000 2.671 174 S HA 0.947 5.417 4.470 -0.000 0.000 0.299 174 S C -0.894 173.697 174.600 -0.016 0.000 1.116 174 S CA -0.535 57.572 58.200 -0.155 0.000 0.912 174 S CB 2.771 65.847 63.200 -0.207 0.000 1.130 174 S HN 0.494 nan 8.310 nan 0.000 0.501 175 F N -1.628 118.262 119.950 -0.100 0.000 2.686 175 F HA 0.728 5.255 4.527 -0.000 0.000 0.311 175 F C -1.245 174.521 175.800 -0.056 0.000 1.128 175 F CA -0.907 57.047 58.000 -0.076 0.000 0.946 175 F CB 1.187 40.133 39.000 -0.091 0.000 1.336 175 F HN 0.827 nan 8.300 nan 0.000 0.457 176 H N 1.974 121.115 119.070 0.118 0.000 2.924 176 H HA 0.400 4.956 4.556 0.000 0.000 0.333 176 H C 0.350 175.733 175.328 0.092 0.000 0.979 176 H CA -0.517 55.557 56.048 0.044 0.000 1.326 176 H CB 2.308 32.038 29.762 -0.053 0.000 1.600 176 H HN 0.788 nan 8.280 nan 0.000 0.520 177 V N 2.442 122.542 119.914 0.310 0.000 2.913 177 V HA 0.322 4.442 4.120 -0.000 0.000 0.260 177 V C 0.843 177.018 176.094 0.135 0.000 1.098 177 V CA 1.180 63.528 62.300 0.080 0.000 1.121 177 V CB -0.714 30.949 31.823 -0.267 0.000 0.714 177 V HN 0.944 nan 8.190 nan 0.000 0.487 178 G N -0.863 108.115 108.800 0.297 0.000 2.348 178 G HA2 0.181 4.141 3.960 -0.000 0.000 0.606 178 G HA3 0.181 4.141 3.960 -0.000 0.000 0.606 178 G C -0.727 174.267 174.900 0.157 0.000 1.466 178 G CA -0.176 44.969 45.100 0.075 0.000 0.950 178 G HN 0.618 nan 8.290 nan 0.000 0.657 179 S N -0.185 115.508 115.700 -0.011 0.000 2.499 179 S HA 0.603 5.073 4.470 -0.000 0.000 0.275 179 S C 1.139 175.800 174.600 0.101 0.000 1.257 179 S CA 1.561 59.794 58.200 0.055 0.000 1.050 179 S CB 0.455 63.580 63.200 -0.125 0.000 0.937 179 S HN 2.568 nan 8.310 nan 0.000 0.490 180 G N 3.290 112.172 108.800 0.137 0.000 2.546 180 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.285 180 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.285 180 G C -0.211 174.891 174.900 0.338 0.000 1.105 180 G CA 0.171 45.411 45.100 0.235 0.000 1.189 180 G HN 0.928 nan 8.290 nan 0.000 0.534 181 S N 0.018 115.928 115.700 0.351 0.000 2.451 181 S HA 0.755 5.225 4.470 -0.000 0.000 0.301 181 S C 0.968 175.806 174.600 0.397 0.000 1.116 181 S CA -0.797 57.621 58.200 0.363 0.000 1.093 181 S CB 0.856 64.307 63.200 0.419 0.000 1.017 181 S HN 0.505 nan 8.310 nan 0.000 0.482 182 R N 3.564 124.268 120.500 0.340 0.000 2.690 182 R HA 0.226 4.566 4.340 -0.000 0.000 0.419 182 R C -0.328 176.171 176.300 0.331 0.000 1.090 182 R CA -0.100 56.212 56.100 0.354 0.000 1.064 182 R CB 0.088 30.613 30.300 0.375 0.000 1.391 182 R HN 0.657 nan 8.270 nan 0.000 0.586 183 N N 1.838 120.717 118.700 0.300 0.000 2.626 183 N HA 0.177 4.917 4.740 -0.000 0.000 0.242 183 N C -1.825 173.884 175.510 0.332 0.000 1.005 183 N CA -1.950 51.260 53.050 0.267 0.000 0.905 183 N CB 1.299 39.913 38.487 0.211 0.000 1.128 183 N HN -0.131 nan 8.380 nan 0.000 0.512 184 P HA -0.146 nan 4.420 nan 0.000 0.218 184 P C 0.878 178.519 177.300 0.568 0.000 1.149 184 P CA 1.067 64.386 63.100 0.366 0.000 0.817 184 P CB 0.438 32.263 31.700 0.209 0.000 0.785 185 E N 0.819 121.261 120.200 0.403 0.000 2.153 185 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 185 E C 2.095 178.884 176.600 0.314 0.000 0.988 185 E CA 1.346 57.996 56.400 0.416 0.000 0.811 185 E CB -1.041 28.791 29.700 0.220 0.000 0.746 185 E HN 0.125 nan 8.360 nan 0.000 0.466 186 A N -0.439 122.521 122.820 0.234 0.000 1.908 186 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 186 A C 1.997 179.566 177.584 -0.025 0.000 1.181 186 A CA 1.629 53.708 52.037 0.070 0.000 0.627 186 A CB -0.966 18.042 19.000 0.013 0.000 0.818 186 A HN 0.459 nan 8.150 nan 0.000 0.445 187 Y N -2.499 117.871 120.300 0.116 0.000 2.200 187 Y HA -0.185 4.365 4.550 -0.000 0.000 0.290 187 Y C 2.330 178.237 175.900 0.013 0.000 1.137 187 Y CA 1.698 59.848 58.100 0.082 0.000 1.163 187 Y CB -0.614 37.956 38.460 0.184 0.000 0.988 187 Y HN 0.467 nan 8.280 nan 0.000 0.518 188 Y N 0.972 121.361 120.300 0.149 0.000 2.097 188 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 188 Y C 2.460 178.330 175.900 -0.050 0.000 1.152 188 Y CA 1.739 59.849 58.100 0.016 0.000 1.136 188 Y CB -0.227 38.197 38.460 -0.060 0.000 0.975 188 Y HN -0.068 nan 8.280 nan 0.000 0.498 189 R N -0.340 120.249 120.500 0.148 0.000 2.096 189 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 189 R C 2.463 178.597 176.300 -0.277 0.000 1.127 189 R CA 1.028 57.112 56.100 -0.027 0.000 0.968 189 R CB -0.550 29.757 30.300 0.012 0.000 0.861 189 R HN 0.437 nan 8.270 nan 0.000 0.440 190 A N 1.043 123.599 122.820 -0.440 0.000 1.898 190 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 190 A C 2.104 179.217 177.584 -0.784 0.000 1.181 190 A CA 1.142 52.654 52.037 -0.875 0.000 0.620 190 A CB -0.353 17.618 19.000 -1.716 0.000 0.819 190 A HN 0.170 nan 8.150 nan 0.000 0.442 191 I N -0.616 119.655 120.570 -0.498 0.000 2.353 191 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 191 I C 2.472 178.373 176.117 -0.360 0.000 1.119 191 I CA 1.583 62.785 61.300 -0.164 0.000 1.417 191 I CB -0.159 37.853 38.000 0.019 0.000 1.078 191 I HN 0.353 nan 8.210 nan 0.000 0.421 192 K N 0.882 120.802 120.400 -0.801 0.000 2.026 192 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 192 K C 2.244 178.489 176.600 -0.591 0.000 1.048 192 K CA 1.832 57.362 56.287 -1.262 0.000 0.929 192 K CB -0.009 31.829 32.500 -1.102 0.000 0.713 192 K HN 0.140 nan 8.250 nan 0.000 0.439 193 S N 0.472 115.948 115.700 -0.374 0.000 2.399 193 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 193 S C 1.938 176.473 174.600 -0.108 0.000 1.022 193 S CA 1.388 59.460 58.200 -0.213 0.000 0.983 193 S CB -0.114 62.970 63.200 -0.194 0.000 0.803 193 S HN 0.319 nan 8.310 nan 0.000 0.480 194 S N 1.272 116.935 115.700 -0.061 0.000 2.383 194 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 194 S C 1.892 176.655 174.600 0.271 0.000 1.026 194 S CA 1.227 59.518 58.200 0.152 0.000 0.981 194 S CB -0.232 63.126 63.200 0.263 0.000 0.818 194 S HN 0.360 nan 8.310 nan 0.000 0.472 195 K N 1.847 122.313 120.400 0.110 0.000 2.097 195 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 195 K C 1.769 178.365 176.600 -0.007 0.000 1.049 195 K CA 1.493 57.696 56.287 -0.139 0.000 0.933 195 K CB -0.337 31.848 32.500 -0.525 0.000 0.717 195 K HN 0.410 nan 8.250 nan 0.000 0.442 196 E N -0.522 119.652 120.200 -0.043 0.000 2.110 196 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 196 E C 1.915 178.551 176.600 0.060 0.000 0.988 196 E CA 1.090 57.487 56.400 -0.005 0.000 0.804 196 E CB -0.177 29.496 29.700 -0.045 0.000 0.745 196 E HN 0.435 nan 8.360 nan 0.000 0.458 197 A N 0.731 123.603 122.820 0.087 0.000 1.930 197 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 197 A C 1.930 179.610 177.584 0.160 0.000 1.175 197 A CA 0.802 52.900 52.037 0.102 0.000 0.627 197 A CB -0.676 18.373 19.000 0.083 0.000 0.815 197 A HN 0.263 nan 8.150 nan 0.000 0.443 198 F N 1.464 121.458 119.950 0.073 0.000 2.095 198 F HA -0.239 4.288 4.527 0.000 0.000 0.298 198 F C 2.087 177.928 175.800 0.069 0.000 1.104 198 F CA 2.125 60.187 58.000 0.104 0.000 1.232 198 F CB -0.111 39.000 39.000 0.184 0.000 0.987 198 F HN 0.233 nan 8.300 nan 0.000 0.475 199 N N 0.208 119.061 118.700 0.255 0.000 2.244 199 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 199 N C 1.752 177.311 175.510 0.081 0.000 1.016 199 N CA 1.141 54.277 53.050 0.145 0.000 0.866 199 N CB -0.427 38.120 38.487 0.100 0.000 0.980 199 N HN 0.393 nan 8.380 nan 0.000 0.430 200 E N 0.930 121.174 120.200 0.073 0.000 2.072 200 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 200 E C 1.870 178.508 176.600 0.063 0.000 0.985 200 E CA 0.730 57.165 56.400 0.059 0.000 0.801 200 E CB -0.163 29.572 29.700 0.057 0.000 0.750 200 E HN 0.314 nan 8.360 nan 0.000 0.452 201 A N 1.347 124.196 122.820 0.048 0.000 1.902 201 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 201 A C 2.297 179.925 177.584 0.073 0.000 1.181 201 A CA 1.084 53.165 52.037 0.074 0.000 0.623 201 A CB -0.656 18.301 19.000 -0.071 0.000 0.818 201 A HN 0.150 nan 8.150 nan 0.000 0.443 202 I N -0.739 119.832 120.570 0.002 0.000 2.226 202 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 202 I C 2.823 178.950 176.117 0.017 0.000 1.100 202 I CA 1.502 62.808 61.300 0.010 0.000 1.374 202 I CB -0.242 37.776 38.000 0.030 0.000 1.057 202 I HN 0.399 nan 8.210 nan 0.000 0.413 203 S N 0.348 116.065 115.700 0.028 0.000 2.383 203 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 203 S C 2.047 176.648 174.600 0.003 0.000 1.030 203 S CA 1.373 59.585 58.200 0.020 0.000 1.002 203 S CB -0.196 63.021 63.200 0.029 0.000 0.829 203 S HN 0.246 nan 8.310 nan 0.000 0.467 204 V N 0.337 120.256 119.914 0.010 0.000 2.667 204 V HA 0.167 4.287 4.120 -0.000 0.000 0.252 204 V C 1.912 177.926 176.094 -0.134 0.000 1.065 204 V CA 1.289 63.572 62.300 -0.029 0.000 1.083 204 V CB -0.523 31.328 31.823 0.046 0.000 0.692 204 V HN 0.769 nan 8.190 nan 0.000 0.468 205 G N -1.934 106.785 108.800 -0.136 0.000 2.198 205 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.156 205 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.156 205 G C 0.051 174.816 174.900 -0.225 0.000 1.012 205 G CA -0.303 44.693 45.100 -0.175 0.000 0.692 205 G HN 0.504 nan 8.290 nan 0.000 0.492 206 H N 0.474 119.521 119.070 -0.038 0.000 2.603 206 H HA 0.433 4.989 4.556 -0.000 0.000 0.370 206 H C 0.228 175.525 175.328 -0.051 0.000 1.225 206 H CA 0.225 56.245 56.048 -0.047 0.000 1.410 206 H CB 0.854 30.575 29.762 -0.068 0.000 1.495 206 H HN 0.130 nan 8.280 nan 0.000 0.602 207 K N 2.436 122.902 120.400 0.111 0.000 2.800 207 K HA 0.233 4.553 4.320 -0.000 0.000 0.185 207 K C -2.474 174.188 176.600 0.103 0.000 1.082 207 K CA -1.525 54.811 56.287 0.082 0.000 0.978 207 K CB 1.099 33.657 32.500 0.096 0.000 1.364 207 K HN 0.407 nan 8.250 nan 0.000 0.592 208 P HA 0.022 nan 4.420 nan 0.000 0.274 208 P C -0.550 176.786 177.300 0.060 0.000 1.231 208 P CA -0.083 62.854 63.100 -0.271 0.000 0.790 208 P CB 0.375 31.568 31.700 -0.845 0.000 0.951 209 Y N -1.265 119.130 120.300 0.158 0.000 2.795 209 Y HA 0.527 5.077 4.550 -0.000 0.000 0.274 209 Y C -0.010 176.069 175.900 0.299 0.000 1.035 209 Y CA -0.591 57.716 58.100 0.346 0.000 1.252 209 Y CB -0.091 38.477 38.460 0.179 0.000 1.399 209 Y HN -0.025 nan 8.280 nan 0.000 0.579 210 I N 2.889 123.449 120.570 -0.017 0.000 2.378 210 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 210 I C -1.324 174.782 176.117 -0.019 0.000 0.992 210 I CA -1.193 60.065 61.300 -0.070 0.000 1.154 210 I CB 2.265 40.112 38.000 -0.255 0.000 1.315 210 I HN 0.124 nan 8.210 nan 0.000 0.448 211 L N 6.739 127.845 121.223 -0.194 0.000 2.296 211 L HA 0.522 4.862 4.340 -0.000 0.000 0.286 211 L C -0.826 175.867 176.870 -0.295 0.000 1.023 211 L CA 0.120 54.748 54.840 -0.353 0.000 0.812 211 L CB 1.313 42.872 42.059 -0.833 0.000 1.223 211 L HN 0.444 nan 8.230 nan 0.000 0.421 212 D N 4.625 124.844 120.400 -0.301 0.000 2.440 212 D HA 0.227 4.867 4.640 -0.000 0.000 0.239 212 D C 0.669 176.608 176.300 -0.601 0.000 1.084 212 D CA -0.369 53.416 54.000 -0.359 0.000 0.843 212 D CB 0.984 41.599 40.800 -0.309 0.000 1.097 212 D HN 0.629 nan 8.370 nan 0.000 0.531 213 I N 1.196 121.403 120.570 -0.605 0.000 3.735 213 I HA 0.414 4.584 4.170 -0.000 0.000 0.310 213 I C 1.100 176.668 176.117 -0.916 0.000 1.270 213 I CA -0.142 60.576 61.300 -0.970 0.000 1.207 213 I CB -0.375 37.440 38.000 -0.309 0.000 1.013 213 I HN 0.440 nan 8.210 nan 0.000 0.452 214 G N 1.107 109.500 108.800 -0.679 0.000 2.569 214 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.259 214 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.259 214 G C 0.085 174.674 174.900 -0.517 0.000 1.263 214 G CA -0.285 44.458 45.100 -0.595 0.000 0.928 214 G HN 0.805 nan 8.290 nan 0.000 0.572 215 G N -3.203 105.054 108.800 -0.905 0.000 3.122 215 G HA2 0.742 4.702 3.960 -0.000 0.000 0.180 215 G HA3 0.742 4.702 3.960 -0.000 0.000 0.180 215 G C 1.330 176.130 174.900 -0.166 0.000 1.279 215 G CA 1.166 46.017 45.100 -0.416 0.000 0.987 215 G HN 2.566 nan 8.290 nan 0.000 0.589 216 G N -1.676 107.216 108.800 0.153 0.000 2.259 216 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 216 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 216 G C 0.439 175.458 174.900 0.198 0.000 1.001 216 G CA 0.165 45.438 45.100 0.288 0.000 0.627 216 G HN 0.642 nan 8.290 nan 0.000 0.501 217 L N 1.684 123.009 121.223 0.170 0.000 2.416 217 L HA 0.510 4.850 4.340 -0.000 0.000 0.272 217 L C 0.805 177.795 176.870 0.200 0.000 1.161 217 L CA -0.647 54.303 54.840 0.184 0.000 0.845 217 L CB 0.500 42.647 42.059 0.146 0.000 1.119 217 L HN 0.225 nan 8.230 nan 0.000 0.464 218 H N 1.082 120.316 119.070 0.273 0.000 2.481 218 H HA 0.391 4.947 4.556 -0.000 0.000 0.339 218 H C 0.071 175.527 175.328 0.213 0.000 1.131 218 H CA -0.394 55.783 56.048 0.216 0.000 1.301 218 H CB 1.429 31.303 29.762 0.187 0.000 1.476 218 H HN 0.695 nan 8.280 nan 0.000 0.529 219 A N 3.024 125.863 122.820 0.032 0.000 2.923 219 A HA 0.116 4.436 4.320 -0.000 0.000 0.306 219 A C -0.536 177.151 177.584 0.172 0.000 1.542 219 A CA -0.612 51.297 52.037 -0.214 0.000 1.225 219 A CB -0.658 17.884 19.000 -0.763 0.000 1.147 219 A HN 0.633 nan 8.150 nan 0.000 0.542 220 D N 1.812 122.350 120.400 0.230 0.000 2.325 220 D HA 0.328 4.968 4.640 -0.000 0.000 0.251 220 D C -0.209 176.162 176.300 0.117 0.000 1.196 220 D CA 0.684 54.806 54.000 0.204 0.000 0.866 220 D CB 1.030 41.969 40.800 0.232 0.000 1.101 220 D HN 0.435 nan 8.370 nan 0.000 0.476 221 I N 1.633 122.237 120.570 0.057 0.000 2.378 221 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 221 I C 0.771 176.888 176.117 0.001 0.000 0.992 221 I CA -0.295 61.001 61.300 -0.006 0.000 1.154 221 I CB 1.623 39.557 38.000 -0.109 0.000 1.315 221 I HN 0.314 nan 8.210 nan 0.000 0.448 227 S N 0.947 116.722 115.700 0.125 0.000 2.576 227 S HA 0.493 4.963 4.470 -0.000 0.000 0.276 227 S C 0.974 175.682 174.600 0.180 0.000 1.339 227 S CA 0.409 58.708 58.200 0.165 0.000 1.039 227 S CB 0.719 64.061 63.200 0.236 0.000 0.902 227 S HN 0.830 nan 8.310 nan 0.000 0.516 228 T N 1.975 116.613 114.554 0.141 0.000 3.174 228 T HA 0.127 4.477 4.350 -0.000 0.000 0.269 228 T C 1.275 176.023 174.700 0.079 0.000 1.017 228 T CA -0.067 62.056 62.100 0.038 0.000 0.899 228 T CB -0.471 68.377 68.868 -0.034 0.000 1.077 228 T HN 0.753 nan 8.240 nan 0.000 0.552 229 Y N 1.489 121.783 120.300 -0.011 0.000 2.128 229 Y HA 0.008 4.558 4.550 -0.000 0.000 0.284 229 Y C 2.055 177.973 175.900 0.029 0.000 1.154 229 Y CA 0.774 58.874 58.100 0.001 0.000 1.149 229 Y CB -0.962 37.499 38.460 0.003 0.000 0.976 229 Y HN 0.103 nan 8.280 nan 0.000 0.505 230 M N 1.186 120.452 119.600 -0.557 0.000 2.098 230 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 230 M C 2.507 178.697 176.300 -0.184 0.000 1.072 230 M CA 2.003 57.038 55.300 -0.443 0.000 1.133 230 M CB -1.726 30.543 32.600 -0.552 0.000 1.344 230 M HN 0.605 nan 8.290 nan 0.000 0.414 231 S N 0.274 115.819 115.700 -0.260 0.000 2.368 231 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 231 S C 1.566 176.010 174.600 -0.261 0.000 1.030 231 S CA 1.398 59.308 58.200 -0.483 0.000 0.999 231 S CB -0.620 61.908 63.200 -1.120 0.000 0.844 231 S HN 0.340 nan 8.310 nan 0.000 0.459 232 D N 0.369 120.687 120.400 -0.136 0.000 2.123 232 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 232 D C 1.676 178.047 176.300 0.118 0.000 0.992 232 D CA 1.312 55.301 54.000 -0.018 0.000 0.833 232 D CB -0.492 40.326 40.800 0.030 0.000 0.954 232 D HN 0.502 nan 8.370 nan 0.000 0.455 233 Y N 0.967 121.269 120.300 0.003 0.000 2.263 233 Y HA 0.003 4.553 4.550 -0.000 0.000 0.292 233 Y C 2.277 178.276 175.900 0.164 0.000 1.130 233 Y CA 0.427 58.585 58.100 0.096 0.000 1.179 233 Y CB -0.334 38.188 38.460 0.102 0.000 0.998 233 Y HN -0.092 nan 8.280 nan 0.000 0.532 234 I N -0.004 120.653 120.570 0.145 0.000 2.179 234 I HA -0.376 3.794 4.170 -0.000 0.000 0.242 234 I C 1.862 178.032 176.117 0.087 0.000 1.088 234 I CA 1.445 62.816 61.300 0.120 0.000 1.357 234 I CB -0.403 37.686 38.000 0.149 0.000 1.051 234 I HN 0.209 nan 8.210 nan 0.000 0.409 235 N N 0.764 119.502 118.700 0.063 0.000 2.223 235 N HA -0.177 4.563 4.740 -0.000 0.000 0.185 235 N C 1.396 176.919 175.510 0.022 0.000 1.016 235 N CA 1.270 54.340 53.050 0.032 0.000 0.863 235 N CB -0.468 38.005 38.487 -0.025 0.000 0.983 235 N HN 0.349 nan 8.380 nan 0.000 0.429 236 D N 0.825 121.240 120.400 0.026 0.000 2.117 236 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 236 D C 1.805 178.099 176.300 -0.010 0.000 0.987 236 D CA 1.048 55.061 54.000 0.021 0.000 0.829 236 D CB -0.238 40.595 40.800 0.055 0.000 0.961 236 D HN 0.228 nan 8.370 nan 0.000 0.460 237 A N 0.958 123.756 122.820 -0.037 0.000 1.930 237 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 237 A C 2.106 179.717 177.584 0.045 0.000 1.175 237 A CA 0.770 52.717 52.037 -0.150 0.000 0.627 237 A CB -0.391 18.448 19.000 -0.267 0.000 0.815 237 A HN 0.089 nan 8.150 nan 0.000 0.443 238 I N 0.234 120.848 120.570 0.073 0.000 2.179 238 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 238 I C 2.299 178.468 176.117 0.086 0.000 1.088 238 I CA 1.794 63.171 61.300 0.128 0.000 1.357 238 I CB -1.265 36.778 38.000 0.072 0.000 1.051 238 I HN 0.400 nan 8.210 nan 0.000 0.409 239 K N 0.574 120.977 120.400 0.005 0.000 2.097 239 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 239 K C 1.616 178.135 176.600 -0.134 0.000 1.049 239 K CA 1.656 57.919 56.287 -0.040 0.000 0.933 239 K CB 0.054 32.532 32.500 -0.038 0.000 0.717 239 K HN 0.224 nan 8.250 nan 0.000 0.442 240 D N -0.740 119.497 120.400 -0.272 0.000 2.183 240 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 240 D C 1.259 177.097 176.300 -0.769 0.000 0.969 240 D CA 1.115 54.756 54.000 -0.598 0.000 0.842 240 D CB 0.093 40.329 40.800 -0.940 0.000 0.957 240 D HN 0.229 nan 8.370 nan 0.000 0.484 241 F N -1.815 118.045 119.950 -0.150 0.000 2.711 241 F HA 0.280 4.807 4.527 0.000 0.000 0.296 241 F C 0.609 176.060 175.800 -0.582 0.000 1.096 241 F CA -0.164 57.634 58.000 -0.336 0.000 1.280 241 F CB 0.395 39.183 39.000 -0.353 0.000 1.060 241 F HN -0.237 nan 8.300 nan 0.000 0.608 242 F N 1.325 121.264 119.950 -0.017 0.000 2.577 242 F HA 0.361 4.888 4.527 -0.000 0.000 0.342 242 F C -1.827 173.934 175.800 -0.066 0.000 1.479 242 F CA -1.813 56.133 58.000 -0.089 0.000 1.110 242 F CB 0.297 39.218 39.000 -0.131 0.000 1.306 242 F HN -0.232 nan 8.300 nan 0.000 0.554 243 P HA -0.110 nan 4.420 nan 0.000 0.223 243 P C -0.152 177.170 177.300 0.036 0.000 1.151 243 P CA 0.932 64.043 63.100 0.018 0.000 0.787 243 P CB 0.154 31.838 31.700 -0.027 0.000 0.788 244 E N 0.227 120.456 120.200 0.048 0.000 2.373 244 E HA 0.269 4.619 4.350 -0.000 0.000 0.267 244 E C 1.266 177.909 176.600 0.071 0.000 1.032 244 E CA 0.712 57.146 56.400 0.056 0.000 0.889 244 E CB -0.649 29.092 29.700 0.068 0.000 0.984 244 E HN 0.161 nan 8.360 nan 0.000 0.425 245 D N 1.486 121.921 120.400 0.058 0.000 2.371 245 D HA -0.108 4.532 4.640 -0.000 0.000 0.221 245 D C 1.433 177.777 176.300 0.073 0.000 0.986 245 D CA 1.194 55.228 54.000 0.058 0.000 0.899 245 D CB -0.570 nan 40.800 nan 0.000 0.902 245 D HN 0.525 nan 8.370 nan 0.000 0.530 246 T N -2.544 112.063 114.554 0.089 0.000 3.085 246 T HA 0.258 4.608 4.350 -0.000 0.000 0.263 246 T C 0.967 175.772 174.700 0.175 0.000 1.127 246 T CA 0.140 62.307 62.100 0.111 0.000 1.103 246 T CB 0.027 68.964 68.868 0.115 0.000 0.921 246 T HN 0.203 nan 8.240 nan 0.000 0.510 247 V N 2.410 122.430 119.914 0.176 0.000 2.465 247 V HA 0.353 4.473 4.120 -0.000 0.000 0.279 247 V C 0.333 176.512 176.094 0.142 0.000 1.045 247 V CA -0.639 61.784 62.300 0.204 0.000 0.938 247 V CB 1.280 33.199 31.823 0.160 0.000 0.986 247 V HN 0.329 nan 8.190 nan 0.000 0.467 248 T N 6.468 121.125 114.554 0.171 0.000 2.799 248 T HA 0.547 4.897 4.350 -0.000 0.000 0.286 248 T C -0.202 174.504 174.700 0.010 0.000 0.973 248 T CA -0.179 61.988 62.100 0.111 0.000 1.035 248 T CB 0.521 69.495 68.868 0.178 0.000 0.932 248 T HN 0.327 nan 8.240 nan 0.000 0.469 249 I N 4.547 125.108 120.570 -0.015 0.000 2.404 249 I HA 0.562 4.732 4.170 -0.000 0.000 0.293 249 I C 0.290 176.383 176.117 -0.041 0.000 0.992 249 I CA -0.982 60.267 61.300 -0.085 0.000 1.149 249 I CB 1.178 39.121 38.000 -0.095 0.000 1.315 249 I HN 0.393 nan 8.210 nan 0.000 0.446 250 V N 2.380 122.239 119.914 -0.092 0.000 3.126 250 V HA 1.065 5.185 4.120 -0.000 0.000 0.314 250 V C -0.393 175.630 176.094 -0.119 0.000 1.138 250 V CA -0.659 61.611 62.300 -0.051 0.000 1.034 250 V CB 1.865 33.629 31.823 -0.097 0.000 1.075 250 V HN 0.930 nan 8.190 nan 0.000 0.442 251 A N 0.821 123.597 122.820 -0.073 0.000 2.532 251 A HA 0.891 5.211 4.320 -0.000 0.000 0.290 251 A C -0.597 176.900 177.584 -0.144 0.000 1.143 251 A CA -0.680 51.272 52.037 -0.141 0.000 0.728 251 A CB 1.817 20.790 19.000 -0.045 0.000 1.317 251 A HN 0.942 nan 8.150 nan 0.000 0.414 252 E N 1.257 121.347 120.200 -0.184 0.000 3.659 252 E HA 0.234 4.584 4.350 -0.000 0.000 0.217 252 E C -2.644 173.881 176.600 -0.125 0.000 1.141 252 E CA -1.565 54.750 56.400 -0.142 0.000 1.340 252 E CB 0.843 30.456 29.700 -0.144 0.000 1.295 252 E HN 0.444 nan 8.360 nan 0.000 0.434 253 P HA 0.068 nan 4.420 nan 0.000 0.276 253 P C 0.272 177.603 177.300 0.051 0.000 1.230 253 P CA 0.149 63.212 63.100 -0.061 0.000 0.776 253 P CB 2.083 33.639 31.700 -0.240 0.000 0.888 254 G N 3.925 112.762 108.800 0.063 0.000 2.710 254 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.215 254 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.215 254 G C 1.312 176.297 174.900 0.142 0.000 1.345 254 G CA -0.119 44.996 45.100 0.025 0.000 0.812 254 G HN 0.523 nan 8.290 nan 0.000 0.606 255 R N -0.484 120.046 120.500 0.052 0.000 2.193 255 R HA 0.093 4.433 4.340 -0.000 0.000 0.229 255 R C 2.147 178.444 176.300 -0.006 0.000 1.110 255 R CA 1.221 57.314 56.100 -0.013 0.000 0.988 255 R CB -0.782 29.498 30.300 -0.033 0.000 0.871 255 R HN 0.305 nan 8.270 nan 0.000 0.458 256 F N 1.336 121.213 119.950 -0.121 0.000 2.120 256 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 256 F C 1.291 176.934 175.800 -0.260 0.000 1.095 256 F CA 1.699 59.571 58.000 -0.213 0.000 1.249 256 F CB -0.025 38.775 39.000 -0.333 0.000 0.995 256 F HN -0.081 nan 8.300 nan 0.000 0.480 257 F N -0.497 119.593 119.950 0.234 0.000 2.374 257 F HA 0.230 4.757 4.527 -0.000 0.000 0.291 257 F C 2.359 178.137 175.800 -0.036 0.000 1.084 257 F CA 0.746 58.783 58.000 0.061 0.000 1.413 257 F CB -1.298 37.658 39.000 -0.074 0.000 1.099 257 F HN -0.013 nan 8.300 nan 0.000 0.534 258 A N -0.299 122.615 122.820 0.157 0.000 1.975 258 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 258 A C 2.117 179.725 177.584 0.039 0.000 1.170 258 A CA 1.184 53.268 52.037 0.078 0.000 0.656 258 A CB -0.707 18.335 19.000 0.070 0.000 0.821 258 A HN 0.379 nan 8.150 nan 0.000 0.449 259 E N -0.338 119.808 120.200 -0.090 0.000 2.049 259 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 259 E C 1.321 177.838 176.600 -0.138 0.000 1.007 259 E CA 1.608 57.879 56.400 -0.216 0.000 0.809 259 E CB -0.233 29.211 29.700 -0.426 0.000 0.749 259 E HN 0.738 nan 8.360 nan 0.000 0.450 260 H N -1.346 117.798 119.070 0.122 0.000 2.539 260 H HA -0.035 4.521 4.556 -0.000 0.000 0.267 260 H C 1.293 176.738 175.328 0.194 0.000 0.982 260 H CA 0.489 56.622 56.048 0.141 0.000 1.146 260 H CB -0.031 29.786 29.762 0.091 0.000 1.382 260 H HN 0.350 nan 8.280 nan 0.000 0.577 261 Y N 1.868 122.254 120.300 0.143 0.000 2.224 261 Y HA -0.101 4.449 4.550 -0.000 0.000 0.289 261 Y C 0.269 176.257 175.900 0.146 0.000 1.146 261 Y CA 0.394 58.568 58.100 0.124 0.000 1.182 261 Y CB 0.411 38.915 38.460 0.073 0.000 0.983 261 Y HN -0.091 nan 8.280 nan 0.000 0.524 262 S N -0.759 114.990 115.700 0.081 0.000 2.570 262 S HA 0.635 5.105 4.470 -0.000 0.000 0.286 262 S C -1.009 173.708 174.600 0.195 0.000 1.099 262 S CA -0.392 57.829 58.200 0.035 0.000 0.913 262 S CB 2.203 65.468 63.200 0.108 0.000 1.085 262 S HN 0.191 nan 8.310 nan 0.000 0.480 263 V N 0.181 120.186 119.914 0.152 0.000 2.881 263 V HA 0.858 4.978 4.120 -0.000 0.000 0.316 263 V C -1.075 175.080 176.094 0.101 0.000 1.070 263 V CA -0.949 61.468 62.300 0.196 0.000 0.976 263 V CB 1.462 33.340 31.823 0.091 0.000 1.038 263 V HN 0.672 nan 8.190 nan 0.000 0.446 264 L N 3.496 124.744 121.223 0.042 0.000 2.319 264 L HA 0.902 5.242 4.340 -0.000 0.000 0.281 264 L C 0.194 176.974 176.870 -0.151 0.000 1.005 264 L CA -0.531 54.139 54.840 -0.284 0.000 0.828 264 L CB 0.718 42.471 42.059 -0.510 0.000 1.227 264 L HN 1.146 nan 8.230 nan 0.000 0.415 265 A N 3.351 125.942 122.820 -0.383 0.000 2.290 265 A HA 0.763 5.083 4.320 -0.000 0.000 0.310 265 A C -0.133 177.445 177.584 -0.011 0.000 1.202 265 A CA -0.203 51.642 52.037 -0.319 0.000 0.837 265 A CB 0.798 19.150 19.000 -1.080 0.000 1.139 265 A HN 0.733 nan 8.150 nan 0.000 0.509 266 T N 0.996 115.718 114.554 0.280 0.000 2.900 266 T HA 0.495 4.845 4.350 -0.000 0.000 0.303 266 T C -1.102 173.666 174.700 0.112 0.000 1.142 266 T CA -0.476 61.786 62.100 0.270 0.000 1.007 266 T CB 1.455 70.456 68.868 0.223 0.000 1.156 266 T HN 0.800 nan 8.240 nan 0.000 0.490 267 Q N 2.452 122.058 119.800 -0.323 0.000 2.274 267 Q HA 0.621 4.961 4.340 -0.000 0.000 0.260 267 Q C -0.928 174.844 176.000 -0.380 0.000 0.974 267 Q CA -0.827 54.536 55.803 -0.734 0.000 0.876 267 Q CB 1.705 29.554 28.738 -1.483 0.000 1.297 267 Q HN 0.589 nan 8.270 nan 0.000 0.446 268 V N 5.944 125.567 119.914 -0.486 0.000 2.446 268 V HA -0.021 4.099 4.120 -0.000 0.000 0.276 268 V C 0.899 176.778 176.094 -0.358 0.000 1.030 268 V CA 0.449 62.377 62.300 -0.619 0.000 1.033 268 V CB -0.058 31.447 31.823 -0.530 0.000 0.993 268 V HN 0.750 nan 8.190 nan 0.000 0.477 269 I N 2.173 122.576 120.570 -0.278 0.000 4.035 269 I HA 0.665 4.835 4.170 -0.000 0.000 0.321 269 I C 0.848 176.912 176.117 -0.088 0.000 1.289 269 I CA 0.464 61.674 61.300 -0.149 0.000 1.236 269 I CB 0.180 38.114 38.000 -0.111 0.000 1.076 269 I HN 0.515 nan 8.210 nan 0.000 0.418 270 G N 0.563 109.334 108.800 -0.049 0.000 2.704 270 G HA2 0.653 4.613 3.960 -0.000 0.000 0.293 270 G HA3 0.653 4.613 3.960 -0.000 0.000 0.293 270 G C -1.909 173.056 174.900 0.110 0.000 1.421 270 G CA -0.812 44.279 45.100 -0.014 0.000 0.870 270 G HN 0.181 nan 8.290 nan 0.000 0.492 271 K N -0.226 120.216 120.400 0.069 0.000 2.546 271 K HA 0.673 4.993 4.320 -0.000 0.000 0.264 271 K C -1.491 175.104 176.600 -0.009 0.000 0.937 271 K CA -0.873 55.455 56.287 0.068 0.000 0.833 271 K CB 2.586 35.147 32.500 0.101 0.000 1.378 271 K HN 0.598 nan 8.250 nan 0.000 0.432 272 R N 2.895 123.354 120.500 -0.069 0.000 2.515 272 R HA 0.393 4.733 4.340 -0.000 0.000 0.278 272 R C -1.900 174.284 176.300 -0.194 0.000 1.107 272 R CA -0.630 55.418 56.100 -0.087 0.000 0.945 272 R CB 1.964 32.257 30.300 -0.011 0.000 1.219 272 R HN 0.308 nan 8.270 nan 0.000 0.434 273 V N 5.106 124.882 119.914 -0.231 0.000 2.378 273 V HA 0.572 4.692 4.120 -0.000 0.000 0.288 273 V C -0.288 175.643 176.094 -0.273 0.000 1.016 273 V CA -0.676 61.387 62.300 -0.395 0.000 0.840 273 V CB 1.559 33.059 31.823 -0.538 0.000 0.994 273 V HN 0.674 nan 8.190 nan 0.000 0.431 274 R N 3.307 123.660 120.500 -0.245 0.000 2.502 274 R HA 0.390 4.730 4.340 -0.000 0.000 0.300 274 R C -0.972 175.253 176.300 -0.125 0.000 0.984 274 R CA -0.780 55.233 56.100 -0.144 0.000 0.882 274 R CB 1.574 31.823 30.300 -0.085 0.000 1.180 274 R HN 0.743 nan 8.270 nan 0.000 0.444 275 D N 2.161 122.502 120.400 -0.099 0.000 2.686 275 D HA -0.200 4.440 4.640 -0.000 0.000 0.235 275 D C 0.955 177.223 176.300 -0.054 0.000 1.160 275 D CA 1.978 55.942 54.000 -0.060 0.000 0.645 275 D CB -0.781 39.999 40.800 -0.033 0.000 1.039 275 D HN 1.122 nan 8.370 nan 0.000 0.423 276 G N -1.386 107.356 108.800 -0.097 0.000 2.179 276 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 276 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 276 G C 0.116 175.033 174.900 0.029 0.000 0.977 276 G CA 0.391 45.482 45.100 -0.015 0.000 0.641 276 G HN 0.515 nan 8.290 nan 0.000 0.533 277 L N 0.915 122.084 121.223 -0.090 0.000 2.282 277 L HA 0.752 5.092 4.340 -0.000 0.000 0.288 277 L C -0.497 176.265 176.870 -0.180 0.000 1.033 277 L CA -1.615 53.217 54.840 -0.014 0.000 0.807 277 L CB 0.771 42.822 42.059 -0.014 0.000 1.209 277 L HN 0.137 nan 8.230 nan 0.000 0.423 278 Y N 3.625 123.836 120.300 -0.148 0.000 2.434 278 Y HA 0.414 4.964 4.550 0.000 0.000 0.341 278 Y C -0.027 175.531 175.900 -0.570 0.000 0.965 278 Y CA -0.549 57.343 58.100 -0.346 0.000 1.205 278 Y CB 0.893 39.197 38.460 -0.260 0.000 1.121 278 Y HN 0.536 nan 8.280 nan 0.000 0.507 279 E N 3.509 123.430 120.200 -0.466 0.000 2.151 279 E HA 0.370 4.720 4.350 -0.000 0.000 0.275 279 E C -1.492 174.848 176.600 -0.433 0.000 0.936 279 E CA -0.758 55.464 56.400 -0.297 0.000 0.777 279 E CB 1.351 31.096 29.700 0.076 0.000 1.108 279 E HN 0.469 nan 8.360 nan 0.000 0.401 280 Y N 1.383 121.696 120.300 0.022 0.000 2.485 280 Y HA 0.463 5.013 4.550 -0.000 0.000 0.345 280 Y C -0.620 175.164 175.900 -0.193 0.000 0.998 280 Y CA -0.988 57.065 58.100 -0.078 0.000 1.059 280 Y CB 1.229 39.528 38.460 -0.268 0.000 1.234 280 Y HN 0.417 nan 8.280 nan 0.000 0.461 281 F N 2.403 122.300 119.950 -0.088 0.000 2.482 281 F HA 0.590 5.117 4.527 0.000 0.000 0.331 281 F C -0.789 174.809 175.800 -0.338 0.000 1.115 281 F CA -0.829 57.129 58.000 -0.071 0.000 0.955 281 F CB 1.107 40.069 39.000 -0.064 0.000 1.136 281 F HN 0.270 nan 8.300 nan 0.000 0.452 282 F N 1.174 121.143 119.950 0.031 0.000 2.523 282 F HA 0.271 4.798 4.527 0.000 0.000 0.329 282 F C 0.923 176.667 175.800 -0.093 0.000 1.061 282 F CA -1.058 56.902 58.000 -0.067 0.000 0.967 282 F CB 1.067 39.989 39.000 -0.129 0.000 1.218 282 F HN 0.437 nan 8.300 nan 0.000 0.480 283 N N 0.440 119.191 118.700 0.085 0.000 2.441 283 N HA 0.036 4.776 4.740 -0.000 0.000 0.225 283 N C -0.502 175.065 175.510 0.095 0.000 1.208 283 N CA 0.276 53.338 53.050 0.020 0.000 0.847 283 N CB -0.322 38.185 38.487 0.033 0.000 1.121 283 N HN 0.473 nan 8.380 nan 0.000 0.479 284 E N -0.557 119.709 120.200 0.110 0.000 2.445 284 E HA 0.566 4.916 4.350 -0.000 0.000 0.273 284 E C -0.953 175.708 176.600 0.103 0.000 0.961 284 E CA -0.553 55.946 56.400 0.166 0.000 0.807 284 E CB 2.271 32.119 29.700 0.247 0.000 1.362 284 E HN 0.307 nan 8.360 nan 0.000 0.453 285 S N -2.069 113.767 115.700 0.227 0.000 2.611 285 S HA 0.209 4.679 4.470 -0.000 0.000 0.268 285 S C 0.647 175.423 174.600 0.292 0.000 1.156 285 S CA 0.109 58.426 58.200 0.195 0.000 0.817 285 S CB 0.731 64.099 63.200 0.280 0.000 1.122 285 S HN 0.455 nan 8.310 nan 0.000 0.466 286 T N -1.230 113.421 114.554 0.163 0.000 3.007 286 T HA -0.019 4.331 4.350 -0.000 0.000 0.270 286 T C 1.012 175.723 174.700 0.019 0.000 1.107 286 T CA 1.158 63.306 62.100 0.080 0.000 1.118 286 T CB -0.802 67.992 68.868 -0.124 0.000 0.889 286 T HN 0.647 nan 8.240 nan 0.000 0.506 287 Y N 1.341 121.816 120.300 0.292 0.000 2.482 287 Y HA 0.470 5.020 4.550 0.000 0.000 0.270 287 Y C 2.181 178.275 175.900 0.322 0.000 1.152 287 Y CA -0.437 57.852 58.100 0.315 0.000 1.292 287 Y CB -0.157 38.546 38.460 0.405 0.000 1.070 287 Y HN 0.394 nan 8.280 nan 0.000 0.528 288 G N -0.922 108.142 108.800 0.441 0.000 2.968 288 G HA2 0.251 4.211 3.960 -0.000 0.000 0.206 288 G HA3 0.251 4.211 3.960 -0.000 0.000 0.206 288 G C 1.534 176.630 174.900 0.326 0.000 2.051 288 G CA 0.255 45.594 45.100 0.398 0.000 0.773 288 G HN 0.206 nan 8.290 nan 0.000 0.741 289 G N -0.633 108.346 108.800 0.298 0.000 2.880 289 G HA2 0.224 4.184 3.960 -0.000 0.000 0.209 289 G HA3 0.224 4.184 3.960 -0.000 0.000 0.209 289 G C 0.346 175.285 174.900 0.065 0.000 1.157 289 G CA -0.143 45.049 45.100 0.152 0.000 0.779 289 G HN 0.256 nan 8.290 nan 0.000 0.539 290 F N 1.491 121.592 119.950 0.252 0.000 2.837 290 F HA 0.167 4.694 4.527 -0.000 0.000 0.298 290 F C 2.165 178.070 175.800 0.175 0.000 1.161 290 F CA -0.096 58.057 58.000 0.255 0.000 1.353 290 F CB 0.708 39.722 39.000 0.023 0.000 0.951 290 F HN 0.136 nan 8.300 nan 0.000 0.508 291 S N -0.975 114.887 115.700 0.270 0.000 2.442 291 S HA -0.197 4.273 4.470 -0.000 0.000 0.236 291 S C 1.853 176.623 174.600 0.283 0.000 1.007 291 S CA 1.102 59.465 58.200 0.271 0.000 0.965 291 S CB -0.288 63.120 63.200 0.346 0.000 0.773 291 S HN 0.355 nan 8.310 nan 0.000 0.504 292 N N 1.711 120.533 118.700 0.203 0.000 2.364 292 N HA -0.018 4.722 4.740 -0.000 0.000 0.183 292 N C 1.584 177.189 175.510 0.158 0.000 1.022 292 N CA 1.077 54.213 53.050 0.144 0.000 0.883 292 N CB -0.683 37.784 38.487 -0.032 0.000 0.965 292 N HN 0.380 nan 8.380 nan 0.000 0.438 293 V N 1.250 121.284 119.914 0.200 0.000 2.407 293 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 293 V C 2.125 178.227 176.094 0.014 0.000 1.055 293 V CA 1.081 63.462 62.300 0.136 0.000 1.049 293 V CB -0.228 31.676 31.823 0.134 0.000 0.662 293 V HN 0.213 nan 8.190 nan 0.000 0.455 294 I N -1.110 119.407 120.570 -0.087 0.000 2.296 294 I HA -0.029 4.141 4.170 -0.000 0.000 0.242 294 I C 2.198 178.082 176.117 -0.388 0.000 1.087 294 I CA 1.787 62.881 61.300 -0.344 0.000 1.393 294 I CB -1.079 36.511 38.000 -0.683 0.000 1.093 294 I HN 0.258 nan 8.210 nan 0.000 0.421 295 F N 0.938 120.885 119.950 -0.005 0.000 2.619 295 F HA 0.091 4.618 4.527 -0.000 0.000 0.293 295 F C 1.880 177.662 175.800 -0.030 0.000 1.119 295 F CA 0.487 58.471 58.000 -0.027 0.000 1.445 295 F CB -0.109 38.859 39.000 -0.052 0.000 1.119 295 F HN 0.117 nan 8.300 nan 0.000 0.573 296 E N -0.252 120.025 120.200 0.129 0.000 2.660 296 E HA 0.073 4.423 4.350 -0.000 0.000 0.216 296 E C -0.019 176.628 176.600 0.078 0.000 0.986 296 E CA -0.080 56.373 56.400 0.088 0.000 1.037 296 E CB 0.433 30.177 29.700 0.075 0.000 1.041 296 E HN -0.058 nan 8.360 nan 0.000 0.480 297 K N 0.669 121.105 120.400 0.059 0.000 3.069 297 K HA -0.159 4.161 4.320 -0.000 0.000 0.267 297 K C -0.074 176.579 176.600 0.087 0.000 1.082 297 K CA 0.535 56.854 56.287 0.053 0.000 0.782 297 K CB -2.439 30.085 32.500 0.040 0.000 1.230 297 K HN 0.189 nan 8.250 nan 0.000 0.488 298 S N 0.180 115.955 115.700 0.125 0.000 2.549 298 S HA 0.259 4.729 4.470 -0.000 0.000 0.286 298 S C 0.369 175.077 174.600 0.179 0.000 1.314 298 S CA -0.372 57.939 58.200 0.184 0.000 1.062 298 S CB 0.699 64.067 63.200 0.280 0.000 0.865 298 S HN 0.149 nan 8.310 nan 0.000 0.498 299 V N 8.191 128.207 119.914 0.170 0.000 2.315 299 V HA 0.366 4.486 4.120 -0.000 0.000 0.265 299 V C -2.088 174.101 176.094 0.159 0.000 1.019 299 V CA -1.240 61.141 62.300 0.134 0.000 0.824 299 V CB 0.688 32.566 31.823 0.092 0.000 1.072 299 V HN 0.798 nan 8.190 nan 0.000 0.448 300 P HA 0.459 nan 4.420 nan 0.000 0.288 300 P C -0.387 177.042 177.300 0.215 0.000 1.267 300 P CA -0.137 63.114 63.100 0.252 0.000 0.815 300 P CB 1.522 33.364 31.700 0.237 0.000 0.989 301 T N 4.484 119.112 114.554 0.123 0.000 2.771 301 T HA 0.442 4.792 4.350 -0.000 0.000 0.281 301 T C -2.207 172.300 174.700 -0.322 0.000 0.982 301 T CA -1.213 60.857 62.100 -0.050 0.000 0.978 301 T CB 0.995 69.836 68.868 -0.046 0.000 0.930 301 T HN 0.392 nan 8.240 nan 0.000 0.447 302 P HA 0.260 nan 4.420 nan 0.000 0.276 302 P C -0.943 175.929 177.300 -0.714 0.000 1.244 302 P CA -0.755 61.642 63.100 -1.172 0.000 0.801 302 P CB 0.836 31.720 31.700 -1.360 0.000 1.006 303 Q N 1.070 120.368 119.800 -0.837 0.000 2.290 303 Q HA 0.358 4.698 4.340 -0.000 0.000 0.259 303 Q C -0.324 175.371 176.000 -0.507 0.000 0.941 303 Q CA -0.936 54.456 55.803 -0.686 0.000 0.912 303 Q CB 1.338 29.432 28.738 -1.073 0.000 1.244 303 Q HN 0.380 nan 8.270 nan 0.000 0.441 304 L N 2.744 123.785 121.223 -0.303 0.000 2.416 304 L HA 0.039 4.379 4.340 -0.000 0.000 0.272 304 L C 1.419 178.254 176.870 -0.058 0.000 1.161 304 L CA 0.547 55.283 54.840 -0.172 0.000 0.845 304 L CB 0.346 42.311 42.059 -0.158 0.000 1.119 304 L HN 0.640 nan 8.230 nan 0.000 0.464 305 L N 1.915 123.159 121.223 0.036 0.000 2.209 305 L HA 0.111 4.451 4.340 -0.000 0.000 0.207 305 L C 1.268 178.180 176.870 0.069 0.000 1.094 305 L CA 0.265 55.167 54.840 0.103 0.000 0.790 305 L CB -0.190 41.972 42.059 0.172 0.000 0.932 305 L HN 0.547 nan 8.230 nan 0.000 0.447 306 R N 1.298 121.830 120.500 0.054 0.000 2.401 306 R HA -0.008 4.332 4.340 -0.000 0.000 0.299 306 R C -0.392 175.918 176.300 0.016 0.000 1.064 306 R CA -0.359 55.764 56.100 0.040 0.000 1.000 306 R CB 0.389 30.715 30.300 0.043 0.000 0.973 306 R HN -0.088 nan 8.270 nan 0.000 0.438 307 D N 3.739 124.151 120.400 0.020 0.000 2.425 307 D HA 0.123 4.763 4.640 -0.000 0.000 0.247 307 D C -0.631 175.675 176.300 0.011 0.000 1.147 307 D CA -0.074 53.935 54.000 0.014 0.000 0.879 307 D CB 1.153 41.963 40.800 0.017 0.000 1.179 307 D HN 0.304 nan 8.370 nan 0.000 0.456 308 V N 1.640 121.559 119.914 0.009 0.000 2.864 308 V HA 0.737 4.857 4.120 -0.000 0.000 0.314 308 V C -2.426 173.683 176.094 0.025 0.000 1.073 308 V CA -1.782 60.526 62.300 0.014 0.000 0.956 308 V CB 1.362 33.185 31.823 0.001 0.000 1.023 308 V HN 0.475 nan 8.190 nan 0.000 0.435 309 P HA 0.222 nan 4.420 nan 0.000 0.270 309 P C 0.062 177.384 177.300 0.038 0.000 1.223 309 P CA 0.012 63.129 63.100 0.028 0.000 0.785 309 P CB 0.656 32.371 31.700 0.024 0.000 0.923 310 D N 0.484 120.901 120.400 0.027 0.000 2.182 310 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 310 D C 1.011 177.323 176.300 0.022 0.000 0.986 310 D CA 1.484 55.498 54.000 0.023 0.000 0.847 310 D CB -0.269 40.536 40.800 0.007 0.000 0.942 310 D HN 0.558 nan 8.370 nan 0.000 0.467 311 D N -0.017 120.396 120.400 0.023 0.000 2.340 311 D HA -0.036 4.604 4.640 -0.000 0.000 0.217 311 D C 0.394 176.719 176.300 0.042 0.000 1.081 311 D CA -0.255 53.756 54.000 0.018 0.000 0.842 311 D CB -0.506 40.300 40.800 0.010 0.000 0.934 311 D HN -0.008 nan 8.370 nan 0.000 0.511 312 E N 1.667 121.911 120.200 0.073 0.000 2.502 312 E HA -0.116 4.234 4.350 -0.000 0.000 0.261 312 E C -0.053 176.638 176.600 0.153 0.000 0.974 312 E CA 0.019 56.477 56.400 0.096 0.000 0.936 312 E CB 0.395 30.153 29.700 0.097 0.000 0.926 312 E HN 0.265 nan 8.360 nan 0.000 0.459 313 E N 3.885 124.146 120.200 0.103 0.000 2.290 313 E HA 0.013 4.363 4.350 -0.000 0.000 0.277 313 E C -0.939 175.769 176.600 0.180 0.000 1.035 313 E CA -0.441 56.026 56.400 0.111 0.000 0.873 313 E CB 0.347 30.074 29.700 0.044 0.000 1.029 313 E HN 0.454 nan 8.360 nan 0.000 0.419 314 Y N 2.507 122.763 120.300 -0.074 0.000 2.310 314 Y HA 0.259 4.809 4.550 0.000 0.000 0.326 314 Y C 0.425 176.256 175.900 -0.115 0.000 1.151 314 Y CA -0.757 57.286 58.100 -0.096 0.000 1.195 314 Y CB 1.481 39.898 38.460 -0.071 0.000 1.210 314 Y HN 0.330 nan 8.280 nan 0.000 0.483 315 V N 0.846 120.711 119.914 -0.081 0.000 3.001 315 V HA 0.738 4.858 4.120 -0.000 0.000 0.314 315 V C -2.890 173.174 176.094 -0.049 0.000 1.099 315 V CA -3.215 58.994 62.300 -0.153 0.000 0.989 315 V CB 1.966 33.426 31.823 -0.606 0.000 1.040 315 V HN 0.548 nan 8.190 nan 0.000 0.434 316 P HA 0.385 nan 4.420 nan 0.000 0.276 316 P C -0.489 176.886 177.300 0.125 0.000 1.253 316 P CA 0.311 63.463 63.100 0.087 0.000 0.766 316 P CB 0.979 32.736 31.700 0.096 0.000 0.845 317 S N 1.643 117.395 115.700 0.087 0.000 2.566 317 S HA 0.612 5.082 4.470 -0.000 0.000 0.298 317 S C -0.416 174.200 174.600 0.026 0.000 1.083 317 S CA -0.691 57.584 58.200 0.124 0.000 0.978 317 S CB 1.580 64.906 63.200 0.211 0.000 1.073 317 S HN 0.179 nan 8.310 nan 0.000 0.491 318 V N 2.875 122.762 119.914 -0.046 0.000 2.531 318 V HA 0.450 4.570 4.120 -0.000 0.000 0.301 318 V C -0.882 175.042 176.094 -0.282 0.000 1.034 318 V CA -0.664 61.479 62.300 -0.262 0.000 0.865 318 V CB 1.342 32.906 31.823 -0.433 0.000 0.995 318 V HN 0.723 nan 8.190 nan 0.000 0.424 319 L N 5.325 126.360 121.223 -0.314 0.000 2.264 319 L HA 0.533 4.873 4.340 -0.000 0.000 0.287 319 L C -0.998 175.634 176.870 -0.396 0.000 1.039 319 L CA -0.432 54.333 54.840 -0.125 0.000 0.829 319 L CB 0.408 42.397 42.059 -0.116 0.000 1.211 319 L HN 0.523 nan 8.230 nan 0.000 0.427 320 Y N 1.169 121.309 120.300 -0.265 0.000 2.352 320 Y HA 0.537 5.087 4.550 0.000 0.000 0.326 320 Y C 1.104 176.852 175.900 -0.253 0.000 1.166 320 Y CA -0.284 57.529 58.100 -0.477 0.000 1.182 320 Y CB 1.661 39.402 38.460 -1.200 0.000 1.216 320 Y HN 0.562 nan 8.280 nan 0.000 0.474 321 G N -0.026 108.782 108.800 0.013 0.000 2.599 321 G HA2 0.250 4.210 3.960 -0.000 0.000 0.264 321 G HA3 0.250 4.210 3.960 -0.000 0.000 0.264 321 G C 0.668 175.646 174.900 0.130 0.000 1.200 321 G CA -0.302 44.825 45.100 0.045 0.000 0.896 321 G HN 1.061 nan 8.290 nan 0.000 0.536 322 C N -0.595 118.718 119.300 0.022 0.000 2.522 322 C HA 0.230 4.690 4.460 -0.000 0.000 0.271 322 C C 1.701 176.624 174.990 -0.112 0.000 1.425 322 C CA 0.227 59.150 59.018 -0.157 0.000 1.751 322 C CB -2.011 25.312 27.740 -0.695 0.000 1.775 322 C HN 0.835 nan 8.230 nan 0.000 0.557 323 T N -2.195 112.424 114.554 0.108 0.000 2.788 323 T HA 0.213 4.563 4.350 -0.000 0.000 0.287 323 T C 0.730 175.535 174.700 0.176 0.000 1.007 323 T CA -0.011 62.217 62.100 0.212 0.000 1.005 323 T CB 0.699 69.743 68.868 0.293 0.000 1.012 323 T HN 0.422 nan 8.240 nan 0.000 0.530 324 C N 0.807 120.164 119.300 0.095 0.000 2.539 324 C HA 0.176 4.636 4.460 -0.000 0.000 0.271 324 C C 1.021 176.089 174.990 0.131 0.000 1.412 324 C CA -0.205 58.859 59.018 0.076 0.000 1.729 324 C CB -1.800 25.944 27.740 0.006 0.000 1.739 324 C HN 0.836 nan 8.230 nan 0.000 0.570 325 D N 0.299 120.836 120.400 0.229 0.000 2.210 325 D HA 0.254 4.894 4.640 -0.000 0.000 0.249 325 D C 1.192 177.630 176.300 0.230 0.000 1.078 325 D CA 0.249 54.419 54.000 0.283 0.000 0.875 325 D CB 1.615 42.710 40.800 0.492 0.000 1.175 325 D HN 0.252 nan 8.370 nan 0.000 0.440 326 G N 2.175 111.080 108.800 0.176 0.000 2.534 326 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 326 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 326 G C 1.413 176.414 174.900 0.167 0.000 1.128 326 G CA 0.153 45.342 45.100 0.147 0.000 0.784 326 G HN 0.447 nan 8.290 nan 0.000 0.542 327 V N 0.687 120.707 119.914 0.177 0.000 2.809 327 V HA 0.010 4.130 4.120 -0.000 0.000 0.256 327 V C 0.932 177.084 176.094 0.096 0.000 1.080 327 V CA 1.233 63.612 62.300 0.132 0.000 1.102 327 V CB -0.032 31.852 31.823 0.102 0.000 0.705 327 V HN 0.345 nan 8.190 nan 0.000 0.475 328 D N 0.803 121.299 120.400 0.159 0.000 2.551 328 D HA 0.165 4.805 4.640 -0.000 0.000 0.223 328 D C -0.593 175.753 176.300 0.077 0.000 1.144 328 D CA 0.239 54.315 54.000 0.125 0.000 1.025 328 D CB 0.041 41.024 40.800 0.305 0.000 1.085 328 D HN 0.172 nan 8.370 nan 0.000 0.506 329 V N 4.999 124.887 119.914 -0.044 0.000 2.483 329 V HA 0.171 4.291 4.120 -0.000 0.000 0.297 329 V C 1.253 177.180 176.094 -0.278 0.000 1.027 329 V CA -0.805 61.355 62.300 -0.233 0.000 0.855 329 V CB 1.565 33.042 31.823 -0.577 0.000 0.995 329 V HN 0.259 nan 8.190 nan 0.000 0.424 330 I N 2.283 122.639 120.570 -0.358 0.000 2.286 330 I HA 0.052 4.222 4.170 -0.000 0.000 0.245 330 I C 0.953 176.892 176.117 -0.295 0.000 1.104 330 I CA 1.304 62.344 61.300 -0.433 0.000 1.397 330 I CB -0.423 37.089 38.000 -0.813 0.000 1.072 330 I HN 0.684 nan 8.210 nan 0.000 0.417 331 N N -0.655 117.861 118.700 -0.306 0.000 2.542 331 N HA 0.112 4.852 4.740 -0.000 0.000 0.288 331 N C 0.349 175.722 175.510 -0.227 0.000 1.115 331 N CA -0.211 52.739 53.050 -0.167 0.000 0.924 331 N CB 0.895 39.321 38.487 -0.101 0.000 1.526 331 N HN -0.017 nan 8.380 nan 0.000 0.515 332 H N 1.289 120.270 119.070 -0.149 0.000 2.423 332 H HA 0.216 4.772 4.556 -0.000 0.000 0.297 332 H C -0.167 175.085 175.328 -0.127 0.000 1.075 332 H CA 1.241 57.193 56.048 -0.159 0.000 1.342 332 H CB 0.379 30.088 29.762 -0.089 0.000 1.395 332 H HN 0.418 nan 8.280 nan 0.000 0.530 333 N N -0.119 118.600 118.700 0.032 0.000 2.578 333 N HA 0.288 5.028 4.740 -0.000 0.000 0.282 333 N C -1.838 173.681 175.510 0.016 0.000 1.119 333 N CA -0.176 52.885 53.050 0.018 0.000 0.948 333 N CB 2.998 41.507 38.487 0.037 0.000 1.546 333 N HN -0.055 nan 8.380 nan 0.000 0.525 334 V N 0.935 120.856 119.914 0.012 0.000 2.851 334 V HA 0.761 4.881 4.120 -0.000 0.000 0.307 334 V C -1.043 175.069 176.094 0.029 0.000 1.129 334 V CA -0.571 61.739 62.300 0.017 0.000 0.932 334 V CB 1.889 33.708 31.823 -0.006 0.000 1.024 334 V HN 0.732 nan 8.190 nan 0.000 0.426 335 A N 7.190 130.047 122.820 0.062 0.000 2.362 335 A HA 0.838 5.158 4.320 -0.000 0.000 0.276 335 A C -0.795 176.826 177.584 0.061 0.000 1.153 335 A CA -0.125 51.980 52.037 0.113 0.000 0.813 335 A CB 0.085 19.205 19.000 0.200 0.000 1.081 335 A HN 0.944 nan 8.150 nan 0.000 0.507 336 L N 2.756 123.871 121.223 -0.179 0.000 2.469 336 L HA 0.431 4.771 4.340 -0.000 0.000 0.256 336 L C -2.603 173.809 176.870 -0.764 0.000 1.006 336 L CA -2.350 52.133 54.840 -0.595 0.000 0.832 336 L CB 2.807 44.655 42.059 -0.353 0.000 1.421 336 L HN 0.381 nan 8.230 nan 0.000 0.410 337 P HA -0.027 nan 4.420 nan 0.000 0.268 337 P C -0.798 176.262 177.300 -0.400 0.000 1.208 337 P CA -0.099 62.673 63.100 -0.548 0.000 0.777 337 P CB 0.438 31.883 31.700 -0.426 0.000 0.875 338 E N 2.049 122.050 120.200 -0.331 0.000 2.465 338 E HA 0.029 4.379 4.350 -0.000 0.000 0.260 338 E C -0.678 175.678 176.600 -0.407 0.000 0.980 338 E CA 0.060 56.255 56.400 -0.341 0.000 0.927 338 E CB 0.053 29.584 29.700 -0.282 0.000 0.934 338 E HN 0.286 nan 8.360 nan 0.000 0.459 339 L N 3.755 124.696 121.223 -0.470 0.000 2.332 339 L HA 0.498 4.838 4.340 -0.000 0.000 0.269 339 L C -0.435 176.050 176.870 -0.642 0.000 1.016 339 L CA -0.928 53.544 54.840 -0.614 0.000 0.809 339 L CB 1.433 42.919 42.059 -0.956 0.000 1.280 339 L HN 0.650 nan 8.230 nan 0.000 0.447 340 H N -0.425 118.590 119.070 -0.092 0.000 2.821 340 H HA 0.450 5.006 4.556 -0.000 0.000 0.373 340 H C -0.646 174.644 175.328 -0.063 0.000 1.165 340 H CA -0.761 55.280 56.048 -0.011 0.000 1.154 340 H CB 1.848 31.609 29.762 -0.002 0.000 1.765 340 H HN 0.361 nan 8.280 nan 0.000 0.549 341 I N 2.104 122.727 120.570 0.089 0.000 2.821 341 I HA -0.022 4.148 4.170 -0.000 0.000 0.294 341 I C 1.269 177.372 176.117 -0.023 0.000 1.210 341 I CA 1.718 63.012 61.300 -0.009 0.000 1.430 341 I CB 0.048 38.050 38.000 0.003 0.000 1.356 341 I HN 1.103 nan 8.210 nan 0.000 0.563 342 G N 4.101 112.835 108.800 -0.110 0.000 2.254 342 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.225 342 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.225 342 G C 0.131 174.961 174.900 -0.115 0.000 1.003 342 G CA -0.452 44.588 45.100 -0.100 0.000 0.622 342 G HN 0.573 nan 8.290 nan 0.000 0.507 343 D N 0.282 120.626 120.400 -0.094 0.000 2.443 343 D HA 0.340 4.980 4.640 -0.000 0.000 0.239 343 D C 0.057 176.292 176.300 -0.109 0.000 1.136 343 D CA 0.416 54.395 54.000 -0.035 0.000 0.879 343 D CB 0.400 41.157 40.800 -0.072 0.000 1.195 343 D HN 0.317 nan 8.370 nan 0.000 0.443 344 W N 1.477 122.797 121.300 0.034 0.000 2.570 344 W HA 0.432 5.092 4.660 -0.000 0.000 0.337 344 W C 0.067 176.593 176.519 0.011 0.000 1.067 344 W CA -0.641 56.739 57.345 0.059 0.000 1.229 344 W CB 1.198 30.716 29.460 0.098 0.000 1.355 344 W HN 0.086 nan 8.180 nan 0.000 0.555 345 V N 0.816 120.873 119.914 0.238 0.000 3.141 345 V HA 0.764 4.884 4.120 -0.000 0.000 0.312 345 V C -1.439 174.668 176.094 0.022 0.000 1.157 345 V CA -1.418 60.880 62.300 -0.003 0.000 1.041 345 V CB 1.711 33.395 31.823 -0.232 0.000 1.071 345 V HN 0.569 nan 8.190 nan 0.000 0.441 346 Y N -0.240 119.915 120.300 -0.241 0.000 2.545 346 Y HA 0.853 5.403 4.550 -0.000 0.000 0.348 346 Y C -1.615 174.034 175.900 -0.419 0.000 1.002 346 Y CA -2.040 55.918 58.100 -0.235 0.000 1.039 346 Y CB 1.865 40.235 38.460 -0.151 0.000 1.271 346 Y HN 0.535 nan 8.280 nan 0.000 0.467 347 F N 3.572 123.461 119.950 -0.101 0.000 2.388 347 F HA 0.568 5.095 4.527 -0.000 0.000 0.358 347 F C -2.283 173.578 175.800 0.101 0.000 1.122 347 F CA -2.354 55.522 58.000 -0.206 0.000 1.056 347 F CB 1.495 40.136 39.000 -0.598 0.000 1.155 347 F HN 0.303 nan 8.300 nan 0.000 0.461 348 P HA 0.082 nan 4.420 nan 0.000 0.272 348 P C -0.163 177.416 177.300 0.465 0.000 1.230 348 P CA -0.065 63.270 63.100 0.392 0.000 0.788 348 P CB 0.645 32.512 31.700 0.279 0.000 0.949 349 S N -0.788 115.165 115.700 0.422 0.000 3.628 349 S HA -0.162 4.308 4.470 -0.000 0.000 0.373 349 S C -0.352 174.477 174.600 0.381 0.000 0.968 349 S CA 0.401 58.829 58.200 0.381 0.000 1.215 349 S CB -1.876 61.556 63.200 0.387 0.000 0.912 349 S HN 0.651 nan 8.310 nan 0.000 0.495 350 W N 0.543 121.918 121.300 0.126 0.000 1.931 350 W HA 0.451 5.111 4.660 -0.000 0.000 0.346 350 W C 0.821 177.406 176.519 0.109 0.000 0.775 350 W CA -0.022 57.371 57.345 0.080 0.000 2.738 350 W CB 0.486 29.966 29.460 0.033 0.000 1.908 350 W HN 0.552 nan 8.180 nan 0.000 0.665 351 G N 0.171 108.986 108.800 0.025 0.000 3.044 351 G HA2 0.294 4.254 3.960 -0.000 0.000 0.223 351 G HA3 0.294 4.254 3.960 -0.000 0.000 0.223 351 G C 0.126 174.958 174.900 -0.114 0.000 1.123 351 G CA 0.088 45.205 45.100 0.028 0.000 0.765 351 G HN 0.153 nan 8.290 nan 0.000 0.546 352 A N 0.154 122.833 122.820 -0.235 0.000 2.258 352 A HA 0.623 4.943 4.320 -0.000 0.000 0.316 352 A C -0.265 177.143 177.584 -0.293 0.000 1.279 352 A CA -0.770 51.077 52.037 -0.318 0.000 0.876 352 A CB 0.007 18.874 19.000 -0.221 0.000 1.170 352 A HN 0.679 nan 8.150 nan 0.000 0.520 353 Y N 1.218 121.427 120.300 -0.152 0.000 3.234 353 Y HA -0.311 4.239 4.550 -0.000 0.000 0.207 353 Y C 1.525 177.305 175.900 -0.199 0.000 1.316 353 Y CA 1.191 59.202 58.100 -0.149 0.000 1.309 353 Y CB -2.478 35.903 38.460 -0.132 0.000 1.408 353 Y HN 0.951 nan 8.280 nan 0.000 0.544 354 T N -4.514 109.952 114.554 -0.146 0.000 3.478 354 T HA 0.015 4.365 4.350 -0.000 0.000 0.223 354 T C 1.729 176.404 174.700 -0.041 0.000 0.958 354 T CA 0.285 62.292 62.100 -0.154 0.000 1.324 354 T CB -0.387 68.299 68.868 -0.303 0.000 1.262 354 T HN 0.302 nan 8.240 nan 0.000 0.379 355 N N 2.899 121.497 118.700 -0.170 0.000 2.223 355 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 355 N C 2.068 177.557 175.510 -0.036 0.000 1.016 355 N CA 1.751 54.644 53.050 -0.261 0.000 0.863 355 N CB -0.937 37.113 38.487 -0.728 0.000 0.983 355 N HN 0.575 nan 8.380 nan 0.000 0.429 356 V N -1.616 118.282 119.914 -0.027 0.000 2.913 356 V HA 0.003 4.123 4.120 -0.000 0.000 0.260 356 V C 1.875 178.015 176.094 0.076 0.000 1.098 356 V CA 1.104 63.425 62.300 0.034 0.000 1.121 356 V CB -0.862 30.968 31.823 0.012 0.000 0.714 356 V HN 0.129 nan 8.190 nan 0.000 0.487 357 L N 0.572 121.847 121.223 0.088 0.000 2.741 357 L HA 0.280 4.620 4.340 -0.000 0.000 0.237 357 L C 0.777 177.752 176.870 0.175 0.000 1.178 357 L CA -0.081 54.826 54.840 0.112 0.000 0.973 357 L CB 0.030 42.146 42.059 0.095 0.000 1.255 357 L HN 0.194 nan 8.230 nan 0.000 0.498 358 T N 0.528 115.205 114.554 0.205 0.000 2.916 358 T HA 0.211 4.561 4.350 -0.000 0.000 0.303 358 T C 0.611 175.475 174.700 0.273 0.000 1.025 358 T CA 0.150 62.420 62.100 0.285 0.000 1.142 358 T CB 0.749 69.849 68.868 0.387 0.000 0.947 358 T HN 0.343 nan 8.240 nan 0.000 0.544 359 T N -1.356 113.390 114.554 0.320 0.000 2.940 359 T HA 0.522 4.872 4.350 -0.000 0.000 0.288 359 T C 0.824 175.709 174.700 0.308 0.000 1.045 359 T CA -0.718 61.559 62.100 0.296 0.000 1.018 359 T CB 1.601 70.665 68.868 0.325 0.000 1.151 359 T HN 0.390 nan 8.240 nan 0.000 0.529 360 S N 0.505 116.355 115.700 0.250 0.000 2.583 360 S HA 0.268 4.738 4.470 -0.000 0.000 0.239 360 S C 0.063 174.795 174.600 0.220 0.000 0.966 360 S CA -0.804 57.524 58.200 0.214 0.000 0.973 360 S CB -0.905 62.376 63.200 0.136 0.000 0.794 360 S HN 0.614 nan 8.310 nan 0.000 0.463 361 F N 3.513 123.516 119.950 0.088 0.000 2.629 361 F HA 0.182 4.709 4.527 -0.000 0.000 0.377 361 F C 0.873 176.685 175.800 0.021 0.000 1.101 361 F CA 0.110 58.104 58.000 -0.009 0.000 1.301 361 F CB -0.543 38.355 39.000 -0.170 0.000 1.062 361 F HN 0.323 nan 8.300 nan 0.000 0.583 362 N N 2.493 120.864 118.700 -0.547 0.000 2.900 362 N HA -0.202 4.538 4.740 -0.000 0.000 0.240 362 N C 0.793 175.971 175.510 -0.553 0.000 0.953 362 N CA 1.705 54.424 53.050 -0.552 0.000 0.950 362 N CB -1.526 36.712 38.487 -0.414 0.000 1.102 362 N HN 1.326 nan 8.380 nan 0.000 0.593 363 G N -2.884 105.713 108.800 -0.340 0.000 2.141 363 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.242 363 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.242 363 G C 0.254 174.933 174.900 -0.369 0.000 0.982 363 G CA 0.467 45.363 45.100 -0.341 0.000 0.662 363 G HN 0.360 nan 8.290 nan 0.000 0.527 364 F N -0.606 119.382 119.950 0.063 0.000 2.390 364 F HA 0.643 5.170 4.527 0.000 0.000 0.314 364 F C 1.975 177.882 175.800 0.177 0.000 1.012 364 F CA 0.384 58.457 58.000 0.121 0.000 1.122 364 F CB -0.046 39.035 39.000 0.135 0.000 1.829 364 F HN 0.758 nan 8.300 nan 0.000 0.557 365 G N -0.642 108.445 108.800 0.478 0.000 2.176 365 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.232 365 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.232 365 G C -0.012 175.135 174.900 0.412 0.000 0.986 365 G CA -0.242 45.110 45.100 0.420 0.000 0.643 365 G HN 0.471 nan 8.290 nan 0.000 0.522 366 E N -0.142 120.259 120.200 0.334 0.000 2.366 366 E HA 0.566 4.916 4.350 -0.000 0.000 0.266 366 E C -0.119 176.694 176.600 0.355 0.000 1.051 366 E CA 0.034 56.571 56.400 0.228 0.000 0.884 366 E CB 0.698 30.495 29.700 0.162 0.000 1.006 366 E HN 0.716 nan 8.360 nan 0.000 0.417 367 Y N -1.214 119.228 120.300 0.236 0.000 2.624 367 Y HA 0.420 4.970 4.550 0.000 0.000 0.334 367 Y C -1.143 174.890 175.900 0.221 0.000 1.155 367 Y CA -1.359 56.903 58.100 0.270 0.000 1.046 367 Y CB 1.074 39.743 38.460 0.349 0.000 1.316 367 Y HN 0.203 nan 8.280 nan 0.000 0.457 368 D N 0.896 121.529 120.400 0.389 0.000 2.385 368 D HA 0.656 5.296 4.640 -0.000 0.000 0.254 368 D C -1.046 175.423 176.300 0.282 0.000 1.053 368 D CA -0.439 53.661 54.000 0.165 0.000 0.992 368 D CB 2.551 43.340 40.800 -0.017 0.000 1.145 368 D HN 0.451 nan 8.370 nan 0.000 0.523 369 V N 1.374 121.255 119.914 -0.056 0.000 2.577 369 V HA 0.289 4.409 4.120 -0.000 0.000 0.303 369 V C -1.263 174.517 176.094 -0.523 0.000 1.042 369 V CA -0.777 61.449 62.300 -0.125 0.000 0.872 369 V CB 1.241 32.978 31.823 -0.144 0.000 0.998 369 V HN 0.392 nan 8.190 nan 0.000 0.423 370 Y N 3.479 123.620 120.300 -0.266 0.000 2.352 370 Y HA 0.665 5.215 4.550 -0.000 0.000 0.339 370 Y C -0.482 175.188 175.900 -0.383 0.000 0.992 370 Y CA -0.701 57.228 58.100 -0.286 0.000 1.100 370 Y CB 1.717 40.068 38.460 -0.182 0.000 1.192 370 Y HN 0.550 nan 8.280 nan 0.000 0.458 371 Y N 4.171 124.559 120.300 0.146 0.000 2.342 371 Y HA 0.582 5.132 4.550 -0.000 0.000 0.334 371 Y C 0.343 176.293 175.900 0.083 0.000 1.067 371 Y CA -1.145 57.007 58.100 0.087 0.000 1.128 371 Y CB 0.956 39.461 38.460 0.076 0.000 1.200 371 Y HN 0.456 nan 8.280 nan 0.000 0.464 372 I N 0.000 120.687 120.570 0.194 0.000 2.984 372 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 372 I CA 0.000 61.372 61.300 0.120 0.000 1.566 372 I CB 0.000 38.036 38.000 0.060 0.000 1.214 372 I HN 0.000 nan 8.210 nan 0.000 0.494