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 2wro_1_Z DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPE 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.914 175.900 0.024 0.000 1.272 3 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 3 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 4 R N 1.812 122.383 120.500 0.117 0.000 3.006 4 R HA 0.926 5.266 4.340 -0.000 0.000 0.261 4 R C -1.555 174.783 176.300 0.064 0.000 1.113 4 R CA -1.209 54.941 56.100 0.082 0.000 0.973 4 R CB 2.172 32.495 30.300 0.039 0.000 1.341 4 R HN 0.467 nan 8.270 nan 0.000 0.437 5 L N -0.348 120.898 121.223 0.038 0.000 2.963 5 L HA 0.518 4.858 4.340 -0.000 0.000 0.273 5 L C -1.575 175.282 176.870 -0.022 0.000 1.078 5 L CA -1.171 53.687 54.840 0.031 0.000 0.970 5 L CB 1.959 44.056 42.059 0.063 0.000 1.564 5 L HN 0.411 nan 8.230 nan 0.000 0.381 6 K N 0.549 120.926 120.400 -0.038 0.000 2.950 6 K HA 0.582 4.902 4.320 -0.000 0.000 0.199 6 K C -0.325 176.169 176.600 -0.176 0.000 1.144 6 K CA -0.120 56.094 56.287 -0.121 0.000 0.983 6 K CB 1.515 33.932 32.500 -0.139 0.000 1.187 6 K HN 0.631 nan 8.250 nan 0.000 0.595 7 A N 0.918 123.625 122.820 -0.187 0.000 2.474 7 A HA 0.184 4.504 4.320 -0.000 0.000 0.286 7 A C -0.688 176.747 177.584 -0.249 0.000 1.196 7 A CA 0.844 52.768 52.037 -0.187 0.000 0.924 7 A CB -0.042 18.724 19.000 -0.391 0.000 1.120 7 A HN 0.477 nan 8.150 nan 0.000 0.530 8 Y N -2.612 117.329 120.300 -0.600 0.000 2.332 8 Y HA 0.383 4.933 4.550 0.000 0.000 0.325 8 Y C -1.003 174.610 175.900 -0.478 0.000 1.054 8 Y CA -0.678 57.001 58.100 -0.701 0.000 1.119 8 Y CB 0.876 38.346 38.460 -1.649 0.000 1.168 8 Y HN 0.504 nan 8.280 nan 0.000 0.439 9 Y N 3.450 123.735 120.300 -0.024 0.000 2.677 9 Y HA 0.109 4.659 4.550 0.000 0.000 0.335 9 Y C 1.032 177.084 175.900 0.254 0.000 1.162 9 Y CA 0.236 58.384 58.100 0.080 0.000 1.483 9 Y CB 0.363 38.848 38.460 0.042 0.000 1.209 9 Y HN 0.491 nan 8.280 nan 0.000 0.528 10 R N 2.265 123.011 120.500 0.411 0.000 2.528 10 R HA 0.150 4.490 4.340 -0.000 0.000 0.271 10 R C 0.185 176.620 176.300 0.226 0.000 1.056 10 R CA -0.457 55.877 56.100 0.390 0.000 1.117 10 R CB 0.911 31.402 30.300 0.318 0.000 1.085 10 R HN 0.668 nan 8.270 nan 0.000 0.530 11 E N 0.695 120.973 120.200 0.129 0.000 2.216 11 E HA 0.183 4.533 4.350 -0.000 0.000 0.192 11 E C 0.085 176.713 176.600 0.046 0.000 0.973 11 E CA 0.839 57.285 56.400 0.076 0.000 0.851 11 E CB 0.477 30.200 29.700 0.039 0.000 0.804 11 E HN 0.886 nan 8.360 nan 0.000 0.477 12 G N 1.339 110.152 108.800 0.023 0.000 2.894 12 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.263 12 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.263 12 G C -0.790 174.099 174.900 -0.020 0.000 1.013 12 G CA -0.338 44.767 45.100 0.008 0.000 1.226 12 G HN 0.136 nan 8.290 nan 0.000 0.563 13 E N 1.411 121.580 120.200 -0.051 0.000 3.074 13 E HA 0.390 4.740 4.350 -0.000 0.000 0.287 13 E C 0.008 176.563 176.600 -0.075 0.000 1.194 13 E CA -0.921 55.444 56.400 -0.059 0.000 0.836 13 E CB 0.711 30.372 29.700 -0.065 0.000 1.468 13 E HN 0.635 nan 8.360 nan 0.000 0.383 14 K N 0.757 121.119 120.400 -0.063 0.000 3.795 14 K HA -0.098 4.222 4.320 -0.000 0.000 0.287 14 K C -2.148 174.401 176.600 -0.085 0.000 1.083 14 K CA 0.151 56.398 56.287 -0.067 0.000 0.875 14 K CB -0.882 31.579 32.500 -0.065 0.000 1.413 14 K HN 0.335 nan 8.250 nan 0.000 0.447 15 P HA -0.229 nan 4.420 nan 0.000 0.231 15 P C 0.674 177.906 177.300 -0.114 0.000 1.154 15 P CA 1.677 64.712 63.100 -0.107 0.000 0.762 15 P CB 0.252 31.876 31.700 -0.125 0.000 0.790 16 S N -1.618 114.025 115.700 -0.095 0.000 2.514 16 S HA 0.286 4.756 4.470 -0.000 0.000 0.223 16 S C 2.087 176.641 174.600 -0.077 0.000 1.046 16 S CA 0.358 58.508 58.200 -0.084 0.000 0.914 16 S CB -0.659 62.500 63.200 -0.069 0.000 0.807 16 S HN 0.088 nan 8.310 nan 0.000 0.497 17 A N 2.692 125.464 122.820 -0.080 0.000 1.898 17 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 17 A C 2.101 179.630 177.584 -0.091 0.000 1.181 17 A CA 1.249 53.239 52.037 -0.078 0.000 0.620 17 A CB -0.835 18.116 19.000 -0.080 0.000 0.819 17 A HN 0.414 nan 8.150 nan 0.000 0.442 18 L N 0.785 121.939 121.223 -0.116 0.000 1.965 18 L HA -0.292 4.048 4.340 -0.000 0.000 0.226 18 L C 2.847 179.661 176.870 -0.095 0.000 1.083 18 L CA 2.722 57.482 54.840 -0.132 0.000 0.790 18 L CB -1.607 40.368 42.059 -0.139 0.000 0.898 18 L HN 0.644 nan 8.230 nan 0.000 0.439 19 R N 0.515 120.966 120.500 -0.083 0.000 2.082 19 R HA -0.206 4.134 4.340 -0.000 0.000 0.234 19 R C 2.158 178.426 176.300 -0.053 0.000 1.136 19 R CA 1.569 57.628 56.100 -0.069 0.000 0.935 19 R CB -1.015 29.241 30.300 -0.074 0.000 0.842 19 R HN 0.453 nan 8.270 nan 0.000 0.430 20 R N 1.560 122.029 120.500 -0.051 0.000 2.159 20 R HA -0.210 4.130 4.340 -0.000 0.000 0.252 20 R C 2.357 178.636 176.300 -0.034 0.000 1.144 20 R CA 1.928 58.005 56.100 -0.039 0.000 0.961 20 R CB -0.978 29.298 30.300 -0.040 0.000 0.877 20 R HN 0.333 nan 8.270 nan 0.000 0.444 21 A N -0.391 122.404 122.820 -0.042 0.000 1.835 21 A HA 0.117 4.437 4.320 -0.000 0.000 0.215 21 A C 2.231 179.798 177.584 -0.029 0.000 1.199 21 A CA 1.900 53.915 52.037 -0.037 0.000 0.615 21 A CB -0.765 18.206 19.000 -0.049 0.000 0.838 21 A HN 0.677 nan 8.150 nan 0.000 0.444 22 G N -1.878 106.901 108.800 -0.035 0.000 4.309 22 G HA2 0.136 4.096 3.960 -0.000 0.000 0.201 22 G HA3 0.136 4.096 3.960 -0.000 0.000 0.201 22 G C 0.328 175.209 174.900 -0.031 0.000 1.024 22 G CA 0.175 45.261 45.100 -0.023 0.000 1.007 22 G HN 0.426 nan 8.290 nan 0.000 0.348 23 K N -0.142 120.231 120.400 -0.045 0.000 2.336 23 K HA 0.313 4.633 4.320 -0.000 0.000 0.262 23 K C -0.518 176.047 176.600 -0.058 0.000 0.989 23 K CA 0.631 56.889 56.287 -0.049 0.000 0.853 23 K CB 0.459 32.918 32.500 -0.068 0.000 0.989 23 K HN 0.260 nan 8.250 nan 0.000 0.535 24 L N 1.414 122.605 121.223 -0.054 0.000 2.528 24 L HA 0.301 4.641 4.340 -0.000 0.000 0.267 24 L C -2.513 174.329 176.870 -0.047 0.000 0.961 24 L CA -2.085 52.693 54.840 -0.104 0.000 0.866 24 L CB 2.281 44.205 42.059 -0.224 0.000 1.248 24 L HN 0.424 nan 8.230 nan 0.000 0.404 25 P HA 0.161 nan 4.420 nan 0.000 0.273 25 P C -0.279 177.147 177.300 0.211 0.000 1.319 25 P CA 0.247 63.392 63.100 0.075 0.000 0.885 25 P CB 1.104 32.804 31.700 -0.001 0.000 1.015 26 G N 1.955 110.874 108.800 0.198 0.000 2.736 26 G HA2 0.560 4.520 3.960 -0.000 0.000 0.229 26 G HA3 0.560 4.520 3.960 -0.000 0.000 0.229 26 G C -0.880 174.152 174.900 0.220 0.000 1.380 26 G CA -0.798 44.442 45.100 0.234 0.000 1.040 26 G HN 0.439 nan 8.290 nan 0.000 0.568 27 V N 0.571 120.587 119.914 0.171 0.000 4.873 27 V HA 0.224 4.344 4.120 -0.000 0.000 0.243 27 V C -0.207 175.972 176.094 0.142 0.000 0.997 27 V CA -0.345 62.047 62.300 0.153 0.000 1.360 27 V CB 0.073 32.053 31.823 0.261 0.000 0.573 27 V HN 1.099 nan 8.190 nan 0.000 0.461 28 M N 5.167 124.749 119.600 -0.030 0.000 2.099 28 M HA 0.620 5.100 4.480 -0.000 0.000 0.249 28 M C -0.158 176.194 176.300 0.087 0.000 1.211 28 M CA 0.640 55.882 55.300 -0.098 0.000 1.056 28 M CB -0.557 31.906 32.600 -0.228 0.000 1.300 28 M HN 1.538 nan 8.290 nan 0.000 0.397 29 Y N -3.397 116.935 120.300 0.054 0.000 2.963 29 Y HA 0.547 5.097 4.550 -0.000 0.000 0.403 29 Y C -1.410 174.508 175.900 0.031 0.000 1.137 29 Y CA -1.667 56.471 58.100 0.063 0.000 1.267 29 Y CB 0.092 38.613 38.460 0.101 0.000 1.553 29 Y HN 1.263 nan 8.280 nan 0.000 0.491 30 N N -0.171 118.739 118.700 0.351 0.000 3.717 30 N HA 0.152 4.892 4.740 -0.000 0.000 0.239 30 N C -0.795 174.807 175.510 0.153 0.000 1.388 30 N CA -0.705 52.470 53.050 0.207 0.000 0.828 30 N CB 1.045 39.425 38.487 -0.177 0.000 1.468 30 N HN 0.901 nan 8.380 nan 0.000 0.445 31 R N -0.885 119.654 120.500 0.064 0.000 2.346 31 R HA 0.177 4.517 4.340 -0.000 0.000 0.199 31 R C 0.188 176.336 176.300 -0.253 0.000 1.015 31 R CA 1.207 57.239 56.100 -0.115 0.000 1.058 31 R CB -0.769 29.407 30.300 -0.207 0.000 0.921 31 R HN 0.655 nan 8.270 nan 0.000 0.475 32 H N -1.270 117.842 119.070 0.071 0.000 3.398 32 H HA 0.359 4.915 4.556 0.000 0.000 0.260 32 H C -1.134 174.223 175.328 0.047 0.000 1.189 32 H CA -0.506 55.569 56.048 0.046 0.000 1.145 32 H CB 1.210 30.987 29.762 0.026 0.000 1.599 32 H HN 0.037 nan 8.280 nan 0.000 0.615 33 L N 2.760 124.077 121.223 0.157 0.000 3.055 33 L HA 0.192 4.532 4.340 -0.000 0.000 0.261 33 L C -1.829 175.130 176.870 0.149 0.000 0.939 33 L CA -0.668 54.254 54.840 0.137 0.000 1.091 33 L CB 1.161 43.300 42.059 0.134 0.000 1.690 33 L HN 0.225 nan 8.230 nan 0.000 0.520 34 N N 3.908 122.689 118.700 0.136 0.000 2.776 34 N HA 0.494 5.234 4.740 -0.000 0.000 0.245 34 N C -0.691 174.910 175.510 0.152 0.000 1.121 34 N CA -0.784 52.355 53.050 0.150 0.000 0.852 34 N CB 1.468 39.998 38.487 0.072 0.000 1.142 34 N HN 0.400 nan 8.380 nan 0.000 0.514 35 R N 0.832 121.445 120.500 0.189 0.000 2.912 35 R HA 0.460 4.800 4.340 -0.000 0.000 0.262 35 R C 0.119 176.522 176.300 0.171 0.000 1.057 35 R CA -0.637 55.577 56.100 0.190 0.000 0.981 35 R CB 1.828 32.288 30.300 0.267 0.000 1.201 35 R HN 0.531 nan 8.270 nan 0.000 0.484 36 K N 0.013 120.516 120.400 0.171 0.000 2.144 36 K HA 0.541 4.861 4.320 -0.000 0.000 0.270 36 K C 0.332 177.001 176.600 0.116 0.000 1.005 36 K CA -0.700 55.681 56.287 0.157 0.000 0.932 36 K CB 1.031 33.625 32.500 0.157 0.000 1.021 36 K HN 0.387 nan 8.250 nan 0.000 0.462 37 V N -1.494 118.482 119.914 0.102 0.000 3.130 37 V HA 0.702 4.822 4.120 -0.000 0.000 0.308 37 V C -1.921 174.300 176.094 0.211 0.000 1.413 37 V CA -1.173 61.158 62.300 0.050 0.000 1.053 37 V CB 1.345 33.028 31.823 -0.234 0.000 1.075 37 V HN 0.998 nan 8.190 nan 0.000 0.465 38 Y N 0.093 120.369 120.300 -0.040 0.000 2.436 38 Y HA 0.861 5.411 4.550 -0.000 0.000 0.327 38 Y C -1.144 174.686 175.900 -0.117 0.000 1.138 38 Y CA -0.915 57.141 58.100 -0.074 0.000 1.042 38 Y CB 1.474 39.865 38.460 -0.114 0.000 1.302 38 Y HN 1.249 nan 8.280 nan 0.000 0.439 39 V N 0.322 120.235 119.914 -0.000 0.000 2.525 39 V HA 0.444 4.564 4.120 -0.000 0.000 0.299 39 V C -0.138 175.975 176.094 0.032 0.000 1.034 39 V CA -0.760 61.538 62.300 -0.004 0.000 0.863 39 V CB 1.515 33.428 31.823 0.151 0.000 0.999 39 V HN 0.968 nan 8.190 nan 0.000 0.423 40 D N 1.947 122.334 120.400 -0.022 0.000 2.860 40 D HA -0.173 4.467 4.640 -0.000 0.000 0.210 40 D C 0.920 177.270 176.300 0.084 0.000 1.139 40 D CA 1.413 55.426 54.000 0.021 0.000 0.821 40 D CB 0.848 41.682 40.800 0.057 0.000 1.196 40 D HN 0.863 nan 8.370 nan 0.000 0.522 41 L N 4.716 125.971 121.223 0.052 0.000 1.937 41 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 41 L C 2.551 179.533 176.870 0.188 0.000 1.077 41 L CA 2.085 56.967 54.840 0.071 0.000 0.758 41 L CB -0.808 41.275 42.059 0.040 0.000 0.888 41 L HN 0.488 nan 8.230 nan 0.000 0.433 42 V N 0.319 120.318 119.914 0.142 0.000 2.220 42 V HA -0.393 3.727 4.120 -0.000 0.000 0.250 42 V C 2.495 178.694 176.094 0.175 0.000 1.056 42 V CA 2.799 65.189 62.300 0.150 0.000 1.016 42 V CB -1.042 30.841 31.823 0.099 0.000 0.639 42 V HN 0.903 nan 8.190 nan 0.000 0.446 43 E N -0.262 120.032 120.200 0.157 0.000 2.086 43 E HA -0.359 3.991 4.350 -0.000 0.000 0.200 43 E C 2.117 178.828 176.600 0.185 0.000 1.012 43 E CA 2.342 58.832 56.400 0.150 0.000 0.812 43 E CB -0.829 28.957 29.700 0.143 0.000 0.743 43 E HN 0.764 nan 8.360 nan 0.000 0.453 44 F N 1.856 121.857 119.950 0.085 0.000 2.161 44 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 44 F C 1.650 177.531 175.800 0.136 0.000 1.089 44 F CA 1.905 59.961 58.000 0.093 0.000 1.282 44 F CB -0.484 38.544 39.000 0.047 0.000 1.010 44 F HN 0.070 nan 8.300 nan 0.000 0.485 45 D N 0.658 121.214 120.400 0.260 0.000 1.922 45 D HA -0.240 4.400 4.640 -0.000 0.000 0.271 45 D C 2.135 178.468 176.300 0.055 0.000 1.182 45 D CA 1.907 56.034 54.000 0.211 0.000 1.033 45 D CB -0.571 40.385 40.800 0.260 0.000 1.642 45 D HN 0.227 nan 8.370 nan 0.000 0.576 46 K N -0.960 119.486 120.400 0.077 0.000 2.413 46 K HA -0.338 3.982 4.320 -0.000 0.000 0.205 46 K C 1.988 178.608 176.600 0.033 0.000 0.830 46 K CA 2.761 59.078 56.287 0.050 0.000 0.991 46 K CB -1.052 31.480 32.500 0.053 0.000 1.171 46 K HN 0.132 nan 8.250 nan 0.000 0.553 47 V N 0.617 120.545 119.914 0.023 0.000 2.307 47 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 47 V C 1.907 178.018 176.094 0.028 0.000 1.045 47 V CA 2.123 64.451 62.300 0.045 0.000 1.024 47 V CB -0.532 31.326 31.823 0.059 0.000 0.651 47 V HN 0.482 nan 8.190 nan 0.000 0.449 48 F N 1.356 121.131 119.950 -0.291 0.000 2.053 48 F HA -0.372 4.155 4.527 -0.000 0.000 0.295 48 F C 2.603 178.311 175.800 -0.152 0.000 1.102 48 F CA 1.954 59.737 58.000 -0.363 0.000 1.225 48 F CB -0.134 38.465 39.000 -0.669 0.000 0.961 48 F HN 0.082 nan 8.300 nan 0.000 0.495 49 R N 0.600 120.946 120.500 -0.256 0.000 2.341 49 R HA -0.080 4.260 4.340 -0.000 0.000 0.213 49 R C 1.139 177.379 176.300 -0.100 0.000 1.082 49 R CA 0.838 56.771 56.100 -0.279 0.000 1.017 49 R CB -0.458 29.749 30.300 -0.155 0.000 0.860 49 R HN 0.603 nan 8.270 nan 0.000 0.473 50 Q N -0.455 119.337 119.800 -0.014 0.000 3.082 50 Q HA 0.324 4.664 4.340 -0.000 0.000 0.213 50 Q C 1.868 177.954 176.000 0.143 0.000 1.170 50 Q CA 0.086 55.943 55.803 0.089 0.000 0.316 50 Q CB -0.275 28.542 28.738 0.131 0.000 5.820 50 Q HN 0.024 nan 8.270 nan 0.000 0.315 51 A N 1.072 124.019 122.820 0.211 0.000 1.942 51 A HA -0.403 3.917 4.320 -0.000 0.000 0.227 51 A C 1.814 179.363 177.584 -0.058 0.000 1.445 51 A CA 3.622 55.784 52.037 0.209 0.000 0.704 51 A CB -1.418 17.654 19.000 0.120 0.000 0.841 51 A HN 0.739 nan 8.150 nan 0.000 0.495 52 S N -1.536 114.122 115.700 -0.069 0.000 3.379 52 S HA -0.340 4.130 4.470 -0.000 0.000 0.389 52 S C 0.694 175.128 174.600 -0.276 0.000 1.477 52 S CA 3.213 61.324 58.200 -0.148 0.000 3.394 52 S CB -1.832 61.219 63.200 -0.248 0.000 1.624 52 S HN 1.990 nan 8.310 nan 0.000 0.489 53 I N -2.394 117.794 120.570 -0.636 0.000 2.658 53 I HA 0.412 4.582 4.170 -0.000 0.000 0.317 53 I C 0.096 175.851 176.117 -0.602 0.000 1.526 53 I CA -0.329 60.666 61.300 -0.509 0.000 0.775 53 I CB -0.655 37.123 38.000 -0.370 0.000 1.870 53 I HN 0.423 nan 8.210 nan 0.000 0.642 54 H N -1.222 117.697 119.070 -0.252 0.000 2.067 54 H HA 0.366 4.922 4.556 -0.000 0.000 0.220 54 H C 1.052 176.097 175.328 -0.471 0.000 0.883 54 H CA -0.013 55.782 56.048 -0.423 0.000 1.042 54 H CB 0.330 29.673 29.762 -0.699 0.000 1.305 54 H HN 0.296 nan 8.280 nan 0.000 0.430 55 H N 0.586 119.672 119.070 0.027 0.000 3.232 55 H HA 0.520 5.076 4.556 -0.000 0.000 0.162 55 H C -0.279 175.011 175.328 -0.065 0.000 1.531 55 H CA -0.230 55.770 56.048 -0.079 0.000 1.665 55 H CB 0.266 29.891 29.762 -0.229 0.000 1.218 55 H HN -0.023 nan 8.280 nan 0.000 0.888 56 V N 1.022 120.976 119.914 0.067 0.000 2.777 56 V HA 0.224 4.344 4.120 -0.000 0.000 0.306 56 V C -0.700 175.451 176.094 0.095 0.000 1.112 56 V CA -0.596 61.739 62.300 0.059 0.000 0.917 56 V CB 1.972 33.828 31.823 0.056 0.000 1.018 56 V HN 0.314 nan 8.190 nan 0.000 0.426 57 I N 4.270 124.902 120.570 0.102 0.000 2.562 57 I HA 0.757 4.927 4.170 -0.000 0.000 0.301 57 I C -0.064 176.115 176.117 0.104 0.000 1.003 57 I CA -0.501 60.878 61.300 0.131 0.000 1.127 57 I CB 1.949 40.036 38.000 0.145 0.000 1.304 57 I HN 0.333 nan 8.210 nan 0.000 0.446 58 V N 5.332 125.293 119.914 0.079 0.000 3.074 58 V HA 0.605 4.725 4.120 -0.000 0.000 0.314 58 V C -0.645 175.446 176.094 -0.004 0.000 1.117 58 V CA -0.866 61.452 62.300 0.031 0.000 1.014 58 V CB 2.423 34.260 31.823 0.023 0.000 1.057 58 V HN 0.454 nan 8.190 nan 0.000 0.438 59 L N 1.172 122.362 121.223 -0.054 0.000 2.441 59 L HA 0.552 4.892 4.340 -0.000 0.000 0.270 59 L C 0.436 177.251 176.870 -0.091 0.000 0.973 59 L CA -0.407 54.374 54.840 -0.097 0.000 0.842 59 L CB 1.933 43.877 42.059 -0.191 0.000 1.239 59 L HN 0.637 nan 8.230 nan 0.000 0.406 60 E N 3.430 123.582 120.200 -0.080 0.000 2.285 60 E HA 0.159 4.509 4.350 -0.000 0.000 0.194 60 E C -0.274 176.279 176.600 -0.079 0.000 0.997 60 E CA 0.026 56.386 56.400 -0.067 0.000 0.845 60 E CB 0.039 29.703 29.700 -0.059 0.000 0.782 60 E HN 0.439 nan 8.360 nan 0.000 0.491 61 L N -1.830 119.313 121.223 -0.134 0.000 0.622 61 L HA -0.188 4.152 4.340 -0.000 0.000 0.357 61 L C -2.130 174.655 176.870 -0.141 0.000 1.005 61 L CA -0.601 54.144 54.840 -0.159 0.000 1.222 61 L CB -0.636 41.395 42.059 -0.046 0.000 0.023 61 L HN -0.045 nan 8.230 nan 0.000 0.106 62 P HA -0.115 nan 4.420 nan 0.000 0.231 62 P C 0.887 178.154 177.300 -0.055 0.000 1.158 62 P CA 1.193 64.200 63.100 -0.155 0.000 0.763 62 P CB 0.085 31.673 31.700 -0.187 0.000 0.805 63 D N -1.439 118.966 120.400 0.008 0.000 2.349 63 D HA -0.008 4.632 4.640 -0.000 0.000 0.224 63 D C 1.749 178.050 176.300 0.003 0.000 1.029 63 D CA 0.909 54.926 54.000 0.029 0.000 0.879 63 D CB -0.135 40.736 40.800 0.118 0.000 0.906 63 D HN 0.095 nan 8.370 nan 0.000 0.528 64 G N 0.803 109.593 108.800 -0.016 0.000 2.990 64 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.225 64 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.225 64 G C 0.300 175.191 174.900 -0.015 0.000 1.304 64 G CA 0.312 45.398 45.100 -0.023 0.000 0.816 64 G HN 0.485 nan 8.290 nan 0.000 0.528 65 Q N 1.737 121.539 119.800 0.003 0.000 2.263 65 Q HA 0.456 4.796 4.340 -0.000 0.000 0.289 65 Q C 0.314 176.311 176.000 -0.005 0.000 1.061 65 Q CA 0.670 56.475 55.803 0.004 0.000 0.927 65 Q CB 0.741 29.492 28.738 0.022 0.000 1.154 65 Q HN 0.735 nan 8.270 nan 0.000 0.378 66 S N 2.686 118.376 115.700 -0.017 0.000 2.404 66 S HA 0.432 4.902 4.470 -0.000 0.000 0.309 66 S C -0.505 174.078 174.600 -0.028 0.000 1.076 66 S CA -0.926 57.257 58.200 -0.029 0.000 1.095 66 S CB 0.344 63.530 63.200 -0.024 0.000 0.972 66 S HN 0.357 nan 8.310 nan 0.000 0.484 67 L N 5.489 126.684 121.223 -0.047 0.000 2.278 67 L HA 0.383 4.723 4.340 -0.000 0.000 0.287 67 L C -2.024 174.820 176.870 -0.043 0.000 1.072 67 L CA -1.850 52.958 54.840 -0.053 0.000 0.819 67 L CB 0.182 42.191 42.059 -0.084 0.000 1.176 67 L HN 0.468 nan 8.230 nan 0.000 0.435 68 P HA 0.152 nan 4.420 nan 0.000 0.274 68 P C -0.626 176.674 177.300 -0.000 0.000 1.291 68 P CA -0.108 62.992 63.100 -0.000 0.000 0.815 68 P CB 0.521 32.223 31.700 0.003 0.000 0.897 69 T N 2.217 116.798 114.554 0.045 0.000 2.676 69 T HA 0.884 5.234 4.350 -0.000 0.000 0.269 69 T C -0.010 174.755 174.700 0.108 0.000 0.952 69 T CA -0.900 61.252 62.100 0.086 0.000 1.040 69 T CB 1.226 70.194 68.868 0.167 0.000 1.352 69 T HN 0.448 nan 8.240 nan 0.000 0.554 70 L N -2.584 118.697 121.223 0.097 0.000 2.948 70 L HA 0.664 5.004 4.340 -0.000 0.000 0.248 70 L C -0.960 175.806 176.870 -0.175 0.000 0.977 70 L CA -1.664 53.157 54.840 -0.031 0.000 1.002 70 L CB 0.739 42.783 42.059 -0.025 0.000 1.519 70 L HN 0.516 nan 8.230 nan 0.000 0.422 71 V N 1.399 121.131 119.914 -0.303 0.000 3.032 71 V HA 0.205 4.325 4.120 -0.000 0.000 0.307 71 V C 0.992 176.953 176.094 -0.223 0.000 1.097 71 V CA 0.115 62.197 62.300 -0.363 0.000 1.191 71 V CB 0.721 32.378 31.823 -0.276 0.000 0.964 71 V HN 0.867 nan 8.190 nan 0.000 0.494 72 R N 1.302 121.678 120.500 -0.207 0.000 2.544 72 R HA 0.287 4.627 4.340 -0.000 0.000 0.303 72 R C 0.018 176.249 176.300 -0.115 0.000 0.939 72 R CA 0.090 56.109 56.100 -0.135 0.000 1.102 72 R CB 0.908 31.172 30.300 -0.061 0.000 1.440 72 R HN 0.939 nan 8.270 nan 0.000 0.532 73 Q N -0.834 118.888 119.800 -0.129 0.000 2.920 73 Q HA 0.111 4.451 4.340 -0.000 0.000 0.255 73 Q C -2.161 173.773 176.000 -0.110 0.000 0.976 73 Q CA -0.363 55.388 55.803 -0.087 0.000 0.862 73 Q CB 1.185 29.901 28.738 -0.038 0.000 1.952 73 Q HN -0.095 nan 8.270 nan 0.000 0.489 74 V N 3.767 123.642 119.914 -0.065 0.000 2.675 74 V HA 0.288 4.408 4.120 -0.000 0.000 0.266 74 V C -0.785 175.305 176.094 -0.007 0.000 0.974 74 V CA -0.877 61.383 62.300 -0.068 0.000 0.890 74 V CB 1.535 33.309 31.823 -0.083 0.000 1.055 74 V HN 0.754 nan 8.190 nan 0.000 0.477 75 N N 3.867 122.576 118.700 0.015 0.000 2.365 75 N HA 0.042 4.782 4.740 -0.000 0.000 0.265 75 N C 0.944 176.473 175.510 0.031 0.000 1.288 75 N CA 0.249 53.321 53.050 0.037 0.000 0.869 75 N CB 1.788 40.316 38.487 0.067 0.000 1.071 75 N HN 0.617 nan 8.380 nan 0.000 0.480 76 L N 1.939 123.185 121.223 0.038 0.000 1.971 76 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 76 L C 1.026 177.914 176.870 0.030 0.000 1.083 76 L CA 2.021 56.889 54.840 0.047 0.000 0.753 76 L CB 0.118 42.214 42.059 0.063 0.000 0.893 76 L HN 0.681 nan 8.230 nan 0.000 0.436 77 D N -4.791 115.625 120.400 0.027 0.000 3.432 77 D HA -0.073 4.567 4.640 -0.000 0.000 0.545 77 D C 1.016 177.325 176.300 0.015 0.000 0.501 77 D CA 0.338 54.348 54.000 0.016 0.000 1.001 77 D CB 0.227 41.036 40.800 0.015 0.000 1.479 77 D HN 0.139 nan 8.370 nan 0.000 0.251 78 K N -0.905 119.508 120.400 0.021 0.000 6.211 78 K HA -0.212 4.108 4.320 -0.000 0.000 0.464 78 K C 0.061 176.671 176.600 0.017 0.000 0.365 78 K CA 2.082 58.379 56.287 0.017 0.000 1.948 78 K CB -0.914 31.593 32.500 0.012 0.000 0.668 78 K HN 0.532 nan 8.250 nan 0.000 0.711 79 R N 1.149 121.657 120.500 0.015 0.000 2.902 79 R HA 0.539 4.880 4.340 -0.000 0.000 0.258 79 R C 0.180 176.490 176.300 0.017 0.000 1.071 79 R CA -0.942 55.166 56.100 0.014 0.000 1.024 79 R CB 0.625 30.930 30.300 0.009 0.000 1.184 79 R HN -0.032 nan 8.270 nan 0.000 0.492 80 R N 0.944 121.454 120.500 0.017 0.000 3.679 80 R HA -0.224 4.116 4.340 -0.000 0.000 0.268 80 R C -0.569 175.747 176.300 0.027 0.000 1.129 80 R CA 1.441 57.552 56.100 0.019 0.000 0.747 80 R CB -1.957 28.352 30.300 0.015 0.000 1.116 80 R HN 0.958 nan 8.270 nan 0.000 0.488 81 R N 0.000 120.519 120.500 0.032 0.000 3.734 81 R HA -0.211 4.129 4.340 -0.000 0.000 0.101 81 R C -0.114 176.220 176.300 0.056 0.000 0.644 81 R CA 1.831 57.959 56.100 0.045 0.000 0.718 81 R CB -0.005 30.325 30.300 0.049 0.000 1.178 81 R HN 0.538 nan 8.270 nan 0.000 0.215 82 R N 3.410 123.949 120.500 0.066 0.000 5.523 82 R HA 0.113 4.453 4.340 -0.000 0.000 0.269 82 R C -3.008 173.325 176.300 0.056 0.000 0.936 82 R CA -1.269 54.877 56.100 0.076 0.000 1.517 82 R CB 1.135 31.464 30.300 0.048 0.000 1.223 82 R HN 0.543 nan 8.270 nan 0.000 0.672 83 P HA -0.069 nan 4.420 nan 0.000 0.263 83 P C -0.349 176.889 177.300 -0.103 0.000 1.168 83 P CA 0.487 63.576 63.100 -0.018 0.000 0.759 83 P CB 0.685 32.336 31.700 -0.081 0.000 0.782 84 E N 0.930 121.082 120.200 -0.080 0.000 2.175 84 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 84 E C 0.281 176.856 176.600 -0.042 0.000 0.962 84 E CA -0.013 56.348 56.400 -0.065 0.000 0.981 84 E CB 0.132 29.820 29.700 -0.019 0.000 1.093 84 E HN 0.571 nan 8.360 nan 0.000 0.483 85 H N 0.314 119.314 119.070 -0.116 0.000 2.533 85 H HA 0.456 5.012 4.556 -0.000 0.000 0.343 85 H C -0.950 174.313 175.328 -0.108 0.000 1.160 85 H CA -0.981 55.013 56.048 -0.090 0.000 1.218 85 H CB 1.434 31.179 29.762 -0.029 0.000 1.566 85 H HN -0.118 nan 8.280 nan 0.000 0.522 86 V N 2.100 121.890 119.914 -0.207 0.000 3.074 86 V HA 0.339 4.459 4.120 -0.000 0.000 0.314 86 V C -1.053 174.870 176.094 -0.284 0.000 1.117 86 V CA -0.883 61.278 62.300 -0.232 0.000 1.014 86 V CB 2.148 33.958 31.823 -0.022 0.000 1.057 86 V HN 0.821 nan 8.190 nan 0.000 0.438 87 D N 0.638 120.850 120.400 -0.313 0.000 2.966 87 D HA 0.647 5.287 4.640 -0.000 0.000 0.222 87 D C -1.625 174.412 176.300 -0.438 0.000 1.292 87 D CA -0.008 53.825 54.000 -0.278 0.000 0.907 87 D CB 1.752 42.441 40.800 -0.185 0.000 1.621 87 D HN 0.325 nan 8.370 nan 0.000 0.557 88 F N 1.853 121.507 119.950 -0.493 0.000 2.499 88 F HA 0.398 4.925 4.527 -0.000 0.000 0.333 88 F C -0.577 174.979 175.800 -0.406 0.000 1.138 88 F CA -1.122 56.678 58.000 -0.333 0.000 0.945 88 F CB 0.999 39.868 39.000 -0.218 0.000 1.181 88 F HN 0.235 nan 8.300 nan 0.000 0.435 89 F N 4.740 124.572 119.950 -0.198 0.000 2.375 89 F HA 0.583 5.110 4.527 -0.000 0.000 0.362 89 F C 0.108 175.900 175.800 -0.013 0.000 1.129 89 F CA -0.746 57.183 58.000 -0.118 0.000 1.154 89 F CB 0.288 39.261 39.000 -0.047 0.000 1.205 89 F HN 0.228 nan 8.300 nan 0.000 0.513 90 V N 6.505 126.076 119.914 -0.570 0.000 3.230 90 V HA -0.157 3.963 4.120 -0.000 0.000 0.302 90 V C 0.547 176.318 176.094 -0.537 0.000 1.158 90 V CA 0.141 62.180 62.300 -0.434 0.000 1.279 90 V CB 0.342 31.969 31.823 -0.326 0.000 0.983 90 V HN 0.594 nan 8.190 nan 0.000 0.506 91 L N 3.357 124.451 121.223 -0.215 0.000 2.360 91 L HA 0.317 4.657 4.340 -0.000 0.000 0.265 91 L C 0.498 177.344 176.870 -0.040 0.000 1.066 91 L CA -0.059 54.730 54.840 -0.084 0.000 0.929 91 L CB 0.562 42.624 42.059 0.005 0.000 1.306 91 L HN 0.656 nan 8.230 nan 0.000 0.434 92 S N 0.474 116.152 115.700 -0.037 0.000 2.598 92 S HA -0.040 4.430 4.470 -0.000 0.000 0.256 92 S C 0.716 175.356 174.600 0.067 0.000 1.350 92 S CA -0.229 57.995 58.200 0.041 0.000 0.984 92 S CB 0.494 63.756 63.200 0.103 0.000 0.930 92 S HN 0.777 nan 8.310 nan 0.000 0.577 93 D N -0.833 119.609 120.400 0.071 0.000 2.519 93 D HA 0.099 4.739 4.640 -0.000 0.000 0.238 93 D C -0.453 175.890 176.300 0.072 0.000 1.192 93 D CA -0.119 53.917 54.000 0.060 0.000 0.835 93 D CB -0.290 40.537 40.800 0.046 0.000 0.975 93 D HN 0.419 nan 8.370 nan 0.000 0.490 94 E N 1.472 121.729 120.200 0.095 0.000 2.185 94 E HA 0.211 4.561 4.350 -0.000 0.000 0.261 94 E C -2.362 174.295 176.600 0.095 0.000 0.879 94 E CA -2.795 53.662 56.400 0.096 0.000 0.756 94 E CB 1.517 31.288 29.700 0.118 0.000 1.152 94 E HN 0.113 nan 8.360 nan 0.000 0.416 95 P HA -0.147 nan 4.420 nan 0.000 0.225 95 P C 0.326 177.664 177.300 0.063 0.000 1.054 95 P CA 0.510 63.644 63.100 0.058 0.000 1.244 95 P CB 0.065 31.789 31.700 0.041 0.000 1.310 96 V N 3.452 123.415 119.914 0.083 0.000 4.164 96 V HA 0.046 4.166 4.120 -0.000 0.000 0.262 96 V C 0.582 176.700 176.094 0.040 0.000 0.858 96 V CA 0.498 62.845 62.300 0.078 0.000 0.792 96 V CB 0.073 31.980 31.823 0.140 0.000 1.143 96 V HN 0.444 nan 8.190 nan 0.000 0.368 97 E N 0.276 120.493 120.200 0.029 0.000 2.738 97 E HA 0.370 4.720 4.350 -0.000 0.000 0.347 97 E C -0.774 175.877 176.600 0.086 0.000 1.077 97 E CA 0.011 56.439 56.400 0.047 0.000 0.755 97 E CB 1.069 30.787 29.700 0.030 0.000 1.576 97 E HN 0.644 nan 8.360 nan 0.000 0.379 98 M N -0.665 119.007 119.600 0.120 0.000 2.811 98 M HA 0.591 5.071 4.480 -0.000 0.000 0.303 98 M C -1.008 175.498 176.300 0.342 0.000 1.227 98 M CA -0.617 54.783 55.300 0.166 0.000 0.874 98 M CB 1.552 34.207 32.600 0.091 0.000 1.681 98 M HN 0.168 nan 8.290 nan 0.000 0.500 99 Y N 0.398 120.682 120.300 -0.025 0.000 2.331 99 Y HA 0.594 5.144 4.550 -0.000 0.000 0.338 99 Y C -0.752 175.150 175.900 0.003 0.000 0.992 99 Y CA -1.408 56.681 58.100 -0.018 0.000 1.121 99 Y CB 1.960 40.417 38.460 -0.005 0.000 1.184 99 Y HN 0.370 nan 8.280 nan 0.000 0.469 100 V N 6.592 126.544 119.914 0.062 0.000 2.383 100 V HA 0.220 4.340 4.120 -0.000 0.000 0.275 100 V C -2.048 174.034 176.094 -0.020 0.000 1.036 100 V CA -2.144 60.165 62.300 0.015 0.000 0.889 100 V CB 0.904 32.705 31.823 -0.037 0.000 0.985 100 V HN 0.565 nan 8.190 nan 0.000 0.459 101 P HA 0.299 nan 4.420 nan 0.000 0.275 101 P C -0.973 176.239 177.300 -0.147 0.000 1.228 101 P CA -0.144 62.850 63.100 -0.177 0.000 0.786 101 P CB 1.315 32.672 31.700 -0.571 0.000 0.927 102 L N 2.470 123.575 121.223 -0.198 0.000 2.333 102 L HA 0.609 4.949 4.340 -0.000 0.000 0.269 102 L C 0.902 177.497 176.870 -0.460 0.000 1.010 102 L CA -0.931 53.769 54.840 -0.234 0.000 0.818 102 L CB 2.083 44.019 42.059 -0.205 0.000 1.306 102 L HN 0.353 nan 8.230 nan 0.000 0.430 103 R N 2.456 122.703 120.500 -0.421 0.000 2.407 103 R HA 0.284 4.624 4.340 -0.000 0.000 0.298 103 R C -1.501 174.560 176.300 -0.399 0.000 1.166 103 R CA -0.577 55.185 56.100 -0.564 0.000 1.006 103 R CB 0.240 30.273 30.300 -0.445 0.000 1.145 103 R HN 0.401 nan 8.270 nan 0.000 0.538 104 F N 2.194 122.116 119.950 -0.046 0.000 2.571 104 F HA 0.085 4.612 4.527 0.000 0.000 0.390 104 F C 0.790 176.564 175.800 -0.043 0.000 1.043 104 F CA -0.668 57.311 58.000 -0.034 0.000 1.164 104 F CB 0.184 39.168 39.000 -0.026 0.000 1.049 104 F HN 0.052 nan 8.300 nan 0.000 0.552 105 V N 5.182 125.164 119.914 0.112 0.000 2.364 105 V HA 0.830 4.950 4.120 -0.000 0.000 0.272 105 V C 0.243 176.369 176.094 0.054 0.000 1.036 105 V CA 0.853 63.187 62.300 0.056 0.000 0.880 105 V CB 0.421 32.254 31.823 0.017 0.000 0.991 105 V HN 1.201 nan 8.190 nan 0.000 0.460 106 G N 4.991 113.818 108.800 0.044 0.000 2.260 106 G HA2 0.146 4.106 3.960 -0.000 0.000 0.250 106 G HA3 0.146 4.106 3.960 -0.000 0.000 0.250 106 G C -0.462 174.448 174.900 0.017 0.000 1.340 106 G CA -0.071 45.044 45.100 0.024 0.000 1.056 106 G HN 0.849 nan 8.290 nan 0.000 0.471 107 T N 2.908 117.463 114.554 0.001 0.000 2.971 107 T HA 0.648 4.998 4.350 -0.000 0.000 0.304 107 T C -2.838 171.848 174.700 -0.024 0.000 1.038 107 T CA -0.470 61.622 62.100 -0.013 0.000 1.007 107 T CB 2.589 71.451 68.868 -0.012 0.000 1.055 107 T HN 0.638 nan 8.240 nan 0.000 0.451 108 P HA 0.135 nan 4.420 nan 0.000 0.263 108 P C 0.578 177.858 177.300 -0.034 0.000 1.195 108 P CA -0.125 62.947 63.100 -0.047 0.000 0.762 108 P CB 0.568 32.228 31.700 -0.067 0.000 0.799 109 A N 3.616 126.419 122.820 -0.029 0.000 2.272 109 A HA 0.008 4.328 4.320 -0.000 0.000 0.213 109 A C 1.639 179.209 177.584 -0.023 0.000 1.183 109 A CA 1.313 53.337 52.037 -0.023 0.000 0.719 109 A CB -0.971 18.017 19.000 -0.020 0.000 0.771 109 A HN 0.662 nan 8.150 nan 0.000 0.484 110 G N -1.221 107.562 108.800 -0.028 0.000 4.644 110 G HA2 0.397 4.357 3.960 -0.000 0.000 0.307 110 G HA3 0.397 4.357 3.960 -0.000 0.000 0.307 110 G C 0.561 175.445 174.900 -0.027 0.000 1.331 110 G CA 0.228 45.312 45.100 -0.026 0.000 1.059 110 G HN 0.113 nan 8.290 nan 0.000 0.590 111 V N 0.149 120.048 119.914 -0.025 0.000 2.535 111 V HA -0.021 4.099 4.120 -0.000 0.000 0.246 111 V C 2.698 178.781 176.094 -0.019 0.000 1.045 111 V CA 1.770 64.056 62.300 -0.024 0.000 1.058 111 V CB 0.023 31.833 31.823 -0.022 0.000 0.689 111 V HN 0.543 nan 8.190 nan 0.000 0.461 112 R N 0.051 120.541 120.500 -0.016 0.000 2.080 112 R HA 0.098 4.438 4.340 -0.000 0.000 0.222 112 R C 1.891 178.183 176.300 -0.013 0.000 1.107 112 R CA 1.244 57.336 56.100 -0.014 0.000 0.980 112 R CB -0.209 30.084 30.300 -0.012 0.000 0.879 112 R HN 0.434 nan 8.270 nan 0.000 0.439 113 A N 0.227 123.038 122.820 -0.014 0.000 3.702 113 A HA 0.335 4.655 4.320 -0.000 0.000 0.175 113 A C 0.861 178.436 177.584 -0.015 0.000 1.741 113 A CA 0.521 52.550 52.037 -0.014 0.000 0.912 113 A CB -0.845 18.147 19.000 -0.013 0.000 1.154 113 A HN 0.424 nan 8.150 nan 0.000 0.420 114 G N -0.938 107.852 108.800 -0.017 0.000 3.749 114 G HA2 0.501 4.461 3.960 -0.000 0.000 0.339 114 G HA3 0.501 4.461 3.960 -0.000 0.000 0.339 114 G C -0.261 174.625 174.900 -0.022 0.000 1.513 114 G CA 0.440 45.529 45.100 -0.018 0.000 1.035 114 G HN 1.257 nan 8.290 nan 0.000 0.480 115 G N 0.381 109.165 108.800 -0.027 0.000 2.770 115 G HA2 0.422 4.382 3.960 -0.000 0.000 0.298 115 G HA3 0.422 4.382 3.960 -0.000 0.000 0.298 115 G C -0.881 173.993 174.900 -0.044 0.000 1.534 115 G CA -0.314 44.765 45.100 -0.035 0.000 1.046 115 G HN 0.501 nan 8.290 nan 0.000 0.548 116 V N 3.924 123.810 119.914 -0.045 0.000 2.270 116 V HA 0.230 4.350 4.120 -0.000 0.000 0.263 116 V C 0.545 176.595 176.094 -0.074 0.000 1.066 116 V CA -0.768 61.500 62.300 -0.053 0.000 0.857 116 V CB 0.757 32.555 31.823 -0.041 0.000 1.099 116 V HN 0.681 nan 8.190 nan 0.000 0.476 117 L N 3.934 125.094 121.223 -0.105 0.000 2.559 117 L HA 0.081 4.421 4.340 -0.000 0.000 0.282 117 L C 0.414 177.185 176.870 -0.165 0.000 1.232 117 L CA 1.099 55.847 54.840 -0.153 0.000 0.885 117 L CB 0.401 42.322 42.059 -0.231 0.000 1.131 117 L HN 0.733 nan 8.230 nan 0.000 0.498 118 Q N 4.167 123.882 119.800 -0.142 0.000 2.340 118 Q HA 0.191 4.531 4.340 -0.000 0.000 0.259 118 Q C -0.605 175.321 176.000 -0.123 0.000 0.964 118 Q CA -0.707 55.034 55.803 -0.103 0.000 0.900 118 Q CB 0.913 29.622 28.738 -0.048 0.000 1.228 118 Q HN 0.651 nan 8.270 nan 0.000 0.449 119 E N 6.690 126.828 120.200 -0.104 0.000 1.852 119 E HA -0.005 4.345 4.350 -0.000 0.000 0.276 119 E C 0.576 177.250 176.600 0.123 0.000 1.163 119 E CA -0.144 56.267 56.400 0.019 0.000 1.117 119 E CB 0.065 29.885 29.700 0.200 0.000 1.124 119 E HN 0.611 nan 8.360 nan 0.000 0.458 120 I N 1.099 121.733 120.570 0.107 0.000 2.039 120 I HA -0.238 3.932 4.170 -0.000 0.000 0.233 120 I C 1.131 177.351 176.117 0.171 0.000 1.040 120 I CA 1.623 62.988 61.300 0.109 0.000 1.308 120 I CB -0.975 37.087 38.000 0.102 0.000 1.035 120 I HN 0.596 nan 8.210 nan 0.000 0.392 121 H N 1.343 120.474 119.070 0.102 0.000 2.541 121 H HA 0.291 4.847 4.556 0.000 0.000 0.246 121 H C 0.297 175.685 175.328 0.100 0.000 1.341 121 H CA -0.502 55.599 56.048 0.087 0.000 1.469 121 H CB 0.276 30.070 29.762 0.054 0.000 1.472 121 H HN 0.181 nan 8.280 nan 0.000 0.503 122 R N 1.815 122.462 120.500 0.245 0.000 3.732 122 R HA 0.228 4.568 4.340 -0.000 0.000 0.258 122 R C -1.062 175.227 176.300 -0.018 0.000 1.661 122 R CA -0.152 56.002 56.100 0.089 0.000 1.424 122 R CB -0.197 30.152 30.300 0.082 0.000 1.308 122 R HN 0.313 nan 8.270 nan 0.000 0.634 123 D N 0.773 121.137 120.400 -0.061 0.000 2.583 123 D HA 0.544 5.184 4.640 -0.000 0.000 0.248 123 D C -0.841 175.249 176.300 -0.349 0.000 1.209 123 D CA -0.614 53.329 54.000 -0.096 0.000 0.848 123 D CB 2.055 42.923 40.800 0.112 0.000 1.431 123 D HN 0.296 nan 8.370 nan 0.000 0.436 124 I N -1.687 118.681 120.570 -0.337 0.000 2.841 124 I HA 0.495 4.665 4.170 -0.000 0.000 0.298 124 I C -1.645 174.091 176.117 -0.635 0.000 1.304 124 I CA -1.317 59.678 61.300 -0.509 0.000 1.019 124 I CB 1.638 39.460 38.000 -0.298 0.000 1.282 124 I HN 0.239 nan 8.210 nan 0.000 0.432 125 L N 6.529 127.279 121.223 -0.788 0.000 2.360 125 L HA 0.711 5.051 4.340 -0.000 0.000 0.276 125 L C -0.361 176.380 176.870 -0.215 0.000 1.121 125 L CA 0.104 54.588 54.840 -0.592 0.000 0.845 125 L CB 1.239 43.025 42.059 -0.455 0.000 1.143 125 L HN 0.620 nan 8.230 nan 0.000 0.452 126 V N 2.960 122.829 119.914 -0.076 0.000 2.777 126 V HA 0.649 4.769 4.120 -0.000 0.000 0.306 126 V C -1.039 175.059 176.094 0.007 0.000 1.112 126 V CA -0.860 61.418 62.300 -0.036 0.000 0.917 126 V CB 1.648 33.450 31.823 -0.036 0.000 1.018 126 V HN 0.896 nan 8.190 nan 0.000 0.426 127 K N 3.745 124.147 120.400 0.003 0.000 2.274 127 K HA 0.956 5.276 4.320 -0.000 0.000 0.262 127 K C -1.171 175.438 176.600 0.015 0.000 0.961 127 K CA -0.828 55.469 56.287 0.015 0.000 0.833 127 K CB 2.367 34.874 32.500 0.012 0.000 1.102 127 K HN 1.264 nan 8.250 nan 0.000 0.436 128 V N 1.045 120.974 119.914 0.025 0.000 3.180 128 V HA 0.103 4.223 4.120 -0.000 0.000 0.266 128 V C -1.234 174.879 176.094 0.033 0.000 1.885 128 V CA -0.322 61.992 62.300 0.023 0.000 0.975 128 V CB 1.749 33.579 31.823 0.013 0.000 1.338 128 V HN 1.139 nan 8.190 nan 0.000 0.463 129 S N 2.858 118.575 115.700 0.029 0.000 2.553 129 S HA 0.120 4.590 4.470 -0.000 0.000 0.293 129 S C -2.074 172.548 174.600 0.036 0.000 1.296 129 S CA 0.634 58.854 58.200 0.033 0.000 1.046 129 S CB 0.586 63.800 63.200 0.024 0.000 0.810 129 S HN 0.708 nan 8.310 nan 0.000 0.505 130 P HA 0.159 nan 4.420 nan 0.000 0.249 130 P C 0.696 178.016 177.300 0.033 0.000 1.241 130 P CA 0.212 63.340 63.100 0.047 0.000 0.781 130 P CB 0.107 31.840 31.700 0.056 0.000 1.088 131 R N -1.568 118.947 120.500 0.025 0.000 2.105 131 R HA 0.109 4.449 4.340 -0.000 0.000 0.214 131 R C 0.904 177.210 176.300 0.011 0.000 1.091 131 R CA 0.292 56.402 56.100 0.017 0.000 1.007 131 R CB -0.312 29.997 30.300 0.014 0.000 0.912 131 R HN 0.035 nan 8.270 nan 0.000 0.450 132 N N 1.875 120.582 118.700 0.010 0.000 2.508 132 N HA 0.048 4.788 4.740 -0.000 0.000 0.253 132 N C -0.273 175.239 175.510 0.003 0.000 1.145 132 N CA 0.269 53.321 53.050 0.002 0.000 0.973 132 N CB 0.688 39.175 38.487 0.001 0.000 1.305 132 N HN 0.148 nan 8.380 nan 0.000 0.506 133 I N 2.242 122.811 120.570 -0.002 0.000 3.927 133 I HA 0.213 4.383 4.170 -0.000 0.000 0.332 133 I C -1.820 174.287 176.117 -0.017 0.000 1.485 133 I CA -1.460 59.840 61.300 0.002 0.000 1.131 133 I CB -1.150 36.858 38.000 0.013 0.000 1.092 133 I HN 0.101 nan 8.210 nan 0.000 0.410 134 P HA -0.130 nan 4.420 nan 0.000 0.265 134 P C 0.545 177.789 177.300 -0.093 0.000 1.151 134 P CA 1.037 64.088 63.100 -0.082 0.000 0.755 134 P CB 0.823 32.477 31.700 -0.077 0.000 0.756 135 E N 2.014 122.111 120.200 -0.173 0.000 4.145 135 E HA 0.282 4.632 4.350 -0.000 0.000 0.483 135 E C -0.007 176.465 176.600 -0.214 0.000 0.739 135 E CA -0.465 55.835 56.400 -0.168 0.000 2.968 135 E CB -0.158 29.411 29.700 -0.219 0.000 2.129 135 E HN 0.464 nan 8.360 nan 0.000 0.614 136 F N 0.916 120.850 119.950 -0.028 0.000 2.623 136 F HA 0.082 4.609 4.527 0.000 0.000 0.386 136 F C -0.169 175.587 175.800 -0.073 0.000 1.068 136 F CA -0.510 57.440 58.000 -0.084 0.000 1.265 136 F CB -0.242 38.696 39.000 -0.104 0.000 1.026 136 F HN -0.030 nan 8.300 nan 0.000 0.568 137 I N 3.382 124.022 120.570 0.117 0.000 2.359 137 I HA 0.265 4.435 4.170 -0.000 0.000 0.294 137 I C 0.366 176.528 176.117 0.075 0.000 0.987 137 I CA -0.892 60.443 61.300 0.057 0.000 1.225 137 I CB 1.093 39.089 38.000 -0.006 0.000 1.366 137 I HN 0.750 nan 8.210 nan 0.000 0.466 138 E N 3.853 124.100 120.200 0.079 0.000 2.345 138 E HA 0.634 4.984 4.350 -0.000 0.000 0.259 138 E C -0.514 176.102 176.600 0.027 0.000 1.117 138 E CA -0.502 55.931 56.400 0.055 0.000 0.913 138 E CB 1.867 31.606 29.700 0.066 0.000 1.057 138 E HN 0.355 nan 8.360 nan 0.000 0.432 139 V N -0.382 119.549 119.914 0.027 0.000 3.680 139 V HA 0.245 4.365 4.120 -0.000 0.000 0.312 139 V C -1.459 174.654 176.094 0.032 0.000 1.541 139 V CA -0.799 61.519 62.300 0.030 0.000 0.938 139 V CB 1.773 33.622 31.823 0.043 0.000 1.087 139 V HN 0.951 nan 8.190 nan 0.000 0.480 140 D N -1.641 118.780 120.400 0.035 0.000 2.626 140 D HA 0.667 5.307 4.640 -0.000 0.000 0.278 140 D C -0.899 175.418 176.300 0.029 0.000 1.211 140 D CA -0.448 53.569 54.000 0.027 0.000 0.903 140 D CB 2.148 42.955 40.800 0.012 0.000 1.408 140 D HN 0.288 nan 8.370 nan 0.000 0.454 141 V N -0.096 119.828 119.914 0.016 0.000 3.590 141 V HA 0.126 4.246 4.120 -0.000 0.000 0.389 141 V C 0.843 176.935 176.094 -0.004 0.000 1.545 141 V CA 0.162 62.466 62.300 0.006 0.000 1.448 141 V CB 0.229 32.058 31.823 0.010 0.000 1.105 141 V HN 0.731 nan 8.190 nan 0.000 0.537 142 S N 0.026 115.724 115.700 -0.003 0.000 2.650 142 S HA 0.342 4.812 4.470 -0.000 0.000 0.219 142 S C 1.181 175.775 174.600 -0.010 0.000 0.960 142 S CA 0.677 58.874 58.200 -0.006 0.000 0.925 142 S CB 0.452 63.650 63.200 -0.003 0.000 0.775 142 S HN 0.912 nan 8.310 nan 0.000 0.525 143 G N 0.974 109.765 108.800 -0.014 0.000 5.580 143 G HA2 0.320 4.280 3.960 -0.000 0.000 0.197 143 G HA3 0.320 4.280 3.960 -0.000 0.000 0.197 143 G C -0.651 174.235 174.900 -0.023 0.000 0.741 143 G CA -0.466 44.623 45.100 -0.017 0.000 0.692 143 G HN 0.254 nan 8.290 nan 0.000 0.300 144 L N 0.934 122.141 121.223 -0.025 0.000 2.296 144 L HA 0.802 5.142 4.340 -0.000 0.000 0.286 144 L C -0.112 176.740 176.870 -0.031 0.000 1.023 144 L CA -0.544 54.277 54.840 -0.032 0.000 0.812 144 L CB 1.293 43.330 42.059 -0.037 0.000 1.223 144 L HN 0.200 nan 8.230 nan 0.000 0.421 145 E N 1.219 121.401 120.200 -0.029 0.000 2.469 145 E HA 0.409 4.759 4.350 -0.000 0.000 0.237 145 E C 1.106 177.691 176.600 -0.025 0.000 0.840 145 E CA -0.560 55.825 56.400 -0.026 0.000 0.894 145 E CB 0.993 30.681 29.700 -0.021 0.000 1.681 145 E HN 0.431 nan 8.360 nan 0.000 0.401 146 I N -1.080 119.478 120.570 -0.021 0.000 2.300 146 I HA -0.026 4.144 4.170 -0.000 0.000 0.252 146 I C 1.254 177.363 176.117 -0.014 0.000 1.119 146 I CA 1.608 62.898 61.300 -0.018 0.000 1.384 146 I CB -0.909 37.083 38.000 -0.014 0.000 1.062 146 I HN 0.276 nan 8.210 nan 0.000 0.426 147 G N 1.709 110.501 108.800 -0.014 0.000 2.418 147 G HA2 0.060 4.020 3.960 -0.000 0.000 0.276 147 G HA3 0.060 4.020 3.960 -0.000 0.000 0.276 147 G C -0.566 174.328 174.900 -0.011 0.000 1.442 147 G CA 0.332 45.426 45.100 -0.011 0.000 1.066 147 G HN 0.665 nan 8.290 nan 0.000 0.553 148 D N -1.704 118.690 120.400 -0.009 0.000 2.370 148 D HA 0.317 4.957 4.640 -0.000 0.000 0.235 148 D C -0.443 175.836 176.300 -0.035 0.000 1.228 148 D CA 0.142 54.137 54.000 -0.009 0.000 0.884 148 D CB 0.435 41.229 40.800 -0.010 0.000 1.201 148 D HN 0.181 nan 8.370 nan 0.000 0.456 149 S N 0.259 115.931 115.700 -0.047 0.000 2.737 149 S HA 0.295 4.765 4.470 -0.000 0.000 0.269 149 S C 0.068 174.558 174.600 -0.184 0.000 1.150 149 S CA -1.105 57.050 58.200 -0.077 0.000 1.077 149 S CB 0.467 63.650 63.200 -0.029 0.000 1.075 149 S HN 0.711 nan 8.310 nan 0.000 0.476 150 L N 2.707 123.770 121.223 -0.268 0.000 2.825 150 L HA -0.067 4.273 4.340 -0.000 0.000 0.372 150 L C 0.306 176.924 176.870 -0.419 0.000 1.325 150 L CA 1.139 55.728 54.840 -0.418 0.000 0.814 150 L CB -0.151 41.804 42.059 -0.172 0.000 0.980 150 L HN 1.051 nan 8.230 nan 0.000 0.656 151 H N -0.199 118.882 119.070 0.019 0.000 4.286 151 H HA 0.550 5.106 4.556 -0.000 0.000 0.286 151 H C 0.441 175.774 175.328 0.008 0.000 1.436 151 H CA 0.187 56.247 56.048 0.020 0.000 1.106 151 H CB -1.185 28.592 29.762 0.026 0.000 1.556 151 H HN 1.452 nan 8.280 nan 0.000 0.729 152 A N -0.005 123.068 122.820 0.422 0.000 5.950 152 A HA -0.202 4.118 4.320 -0.000 0.000 0.436 152 A C 1.339 178.978 177.584 0.092 0.000 1.782 152 A CA 2.210 54.371 52.037 0.207 0.000 1.282 152 A CB -1.776 17.377 19.000 0.255 0.000 1.369 152 A HN 1.413 nan 8.150 nan 0.000 0.534 153 S N 0.104 115.838 115.700 0.058 0.000 2.582 153 S HA 0.326 4.796 4.470 -0.000 0.000 0.249 153 S C -0.237 174.377 174.600 0.022 0.000 1.072 153 S CA 0.451 58.666 58.200 0.025 0.000 1.115 153 S CB -0.883 62.324 63.200 0.012 0.000 0.790 153 S HN 0.472 nan 8.310 nan 0.000 0.459 154 D N 2.649 123.065 120.400 0.028 0.000 2.881 154 D HA 0.277 4.917 4.640 -0.000 0.000 0.240 154 D C 0.466 176.768 176.300 0.004 0.000 1.249 154 D CA 0.068 54.075 54.000 0.011 0.000 0.839 154 D CB -0.163 40.637 40.800 -0.001 0.000 1.042 154 D HN 0.611 nan 8.370 nan 0.000 0.475 155 L N -3.914 117.312 121.223 0.004 0.000 2.461 155 L HA 0.563 4.903 4.340 -0.000 0.000 0.242 155 L C -0.285 176.585 176.870 -0.001 0.000 1.143 155 L CA -1.377 53.464 54.840 0.001 0.000 0.984 155 L CB 1.396 43.456 42.059 0.002 0.000 1.573 155 L HN -0.415 nan 8.230 nan 0.000 0.404 156 K N 0.757 121.155 120.400 -0.002 0.000 2.326 156 K HA 0.535 4.855 4.320 -0.000 0.000 0.275 156 K C -1.295 175.300 176.600 -0.008 0.000 1.018 156 K CA -0.290 55.995 56.287 -0.004 0.000 0.962 156 K CB 0.551 33.050 32.500 -0.002 0.000 0.953 156 K HN 0.555 nan 8.250 nan 0.000 0.475 157 L N 6.692 127.910 121.223 -0.008 0.000 2.417 157 L HA 0.339 4.679 4.340 -0.000 0.000 0.259 157 L C -2.092 174.772 176.870 -0.010 0.000 1.023 157 L CA -2.157 52.677 54.840 -0.010 0.000 0.901 157 L CB 1.270 43.324 42.059 -0.008 0.000 1.227 157 L HN 0.595 nan 8.230 nan 0.000 0.454 158 P HA 0.025 nan 4.420 nan 0.000 0.272 158 P C -2.216 175.077 177.300 -0.011 0.000 1.239 158 P CA -0.632 62.460 63.100 -0.014 0.000 0.807 158 P CB -0.078 31.609 31.700 -0.021 0.000 0.951 159 P HA 0.110 nan 4.420 nan 0.000 0.262 159 P C 0.545 177.842 177.300 -0.006 0.000 1.647 159 P CA 0.967 64.063 63.100 -0.007 0.000 0.865 159 P CB -0.536 31.160 31.700 -0.008 0.000 1.834 160 G N -2.114 106.682 108.800 -0.006 0.000 3.989 160 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.183 160 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.183 160 G C -0.203 174.694 174.900 -0.004 0.000 0.892 160 G CA -0.356 44.742 45.100 -0.003 0.000 0.914 160 G HN 0.081 nan 8.290 nan 0.000 0.347 161 V N 3.919 123.828 119.914 -0.010 0.000 2.377 161 V HA 0.204 4.324 4.120 -0.000 0.000 0.254 161 V C 1.422 177.508 176.094 -0.013 0.000 1.060 161 V CA 1.175 63.467 62.300 -0.013 0.000 1.068 161 V CB 0.255 32.066 31.823 -0.021 0.000 1.113 161 V HN 0.732 nan 8.190 nan 0.000 0.484 162 E N 5.685 125.880 120.200 -0.009 0.000 2.340 162 E HA 0.091 4.441 4.350 -0.000 0.000 0.194 162 E C 1.082 177.673 176.600 -0.015 0.000 0.996 162 E CA -0.122 56.272 56.400 -0.009 0.000 0.869 162 E CB 0.362 30.060 29.700 -0.004 0.000 0.835 162 E HN 0.639 nan 8.360 nan 0.000 0.493 163 L N 0.013 121.225 121.223 -0.019 0.000 1.294 163 L HA -0.276 4.064 4.340 -0.000 0.000 0.374 163 L C -0.851 176.000 176.870 -0.032 0.000 1.046 163 L CA 0.662 55.483 54.840 -0.032 0.000 1.190 163 L CB -0.089 41.939 42.059 -0.051 0.000 0.074 163 L HN 0.146 nan 8.230 nan 0.000 0.305 164 A N 3.902 126.695 122.820 -0.045 0.000 2.801 164 A HA 0.627 4.947 4.320 -0.000 0.000 0.344 164 A C 0.365 177.913 177.584 -0.059 0.000 1.322 164 A CA -0.000 52.014 52.037 -0.038 0.000 0.913 164 A CB 0.789 19.777 19.000 -0.020 0.000 1.140 164 A HN 0.681 nan 8.150 nan 0.000 0.487 165 V N 1.027 120.910 119.914 -0.051 0.000 2.790 165 V HA 0.172 4.292 4.120 -0.000 0.000 0.204 165 V C 1.735 177.809 176.094 -0.032 0.000 1.189 165 V CA 1.730 63.997 62.300 -0.054 0.000 1.268 165 V CB 0.359 32.155 31.823 -0.045 0.000 0.913 165 V HN 0.984 nan 8.190 nan 0.000 0.502 166 S N -1.290 114.399 115.700 -0.019 0.000 6.091 166 S HA 0.178 4.648 4.470 -0.000 0.000 0.111 166 S C -2.451 172.147 174.600 -0.004 0.000 1.151 166 S CA -0.106 58.087 58.200 -0.012 0.000 1.412 166 S CB -1.007 62.182 63.200 -0.018 0.000 2.012 166 S HN 0.546 nan 8.310 nan 0.000 0.574 167 P HA 0.821 nan 4.420 nan 0.000 0.296 167 P C -0.570 176.734 177.300 0.006 0.000 1.306 167 P CA 0.231 63.340 63.100 0.015 0.000 0.818 167 P CB 2.077 33.798 31.700 0.036 0.000 0.969 168 E N 0.450 120.633 120.200 -0.028 0.000 1.669 168 E HA -0.032 4.318 4.350 -0.000 0.000 0.205 168 E C -0.180 176.255 176.600 -0.275 0.000 0.997 168 E CA 0.073 56.390 56.400 -0.139 0.000 1.175 168 E CB -0.755 28.888 29.700 -0.095 0.000 4.216 168 E HN 0.395 nan 8.360 nan 0.000 0.831 169 E N 1.642 121.768 120.200 -0.123 0.000 2.606 169 E HA 0.091 4.441 4.350 -0.000 0.000 0.248 169 E C -0.719 175.827 176.600 -0.090 0.000 1.005 169 E CA 0.571 56.927 56.400 -0.072 0.000 0.946 169 E CB 0.399 30.109 29.700 0.016 0.000 0.928 169 E HN 0.108 nan 8.360 nan 0.000 0.494 170 T N 5.578 120.058 114.554 -0.124 0.000 2.918 170 T HA 0.236 4.586 4.350 -0.000 0.000 0.302 170 T C 1.387 176.187 174.700 0.167 0.000 1.045 170 T CA 0.039 62.157 62.100 0.030 0.000 1.114 170 T CB 0.348 69.233 68.868 0.029 0.000 0.965 170 T HN 0.571 nan 8.240 nan 0.000 0.540 171 I N -0.949 119.753 120.570 0.221 0.000 4.338 171 I HA 0.664 4.834 4.170 -0.000 0.000 0.315 171 I C 0.598 176.809 176.117 0.156 0.000 1.262 171 I CA -0.549 60.868 61.300 0.195 0.000 1.298 171 I CB 0.349 38.463 38.000 0.189 0.000 1.257 171 I HN 0.564 nan 8.210 nan 0.000 0.444 172 A N 1.121 124.002 122.820 0.101 0.000 2.565 172 A HA 0.855 5.175 4.320 -0.000 0.000 0.298 172 A C -0.847 176.735 177.584 -0.004 0.000 1.062 172 A CA 0.060 52.101 52.037 0.006 0.000 0.723 172 A CB 1.055 20.000 19.000 -0.093 0.000 1.282 172 A HN 0.352 nan 8.150 nan 0.000 0.400 173 A N 0.370 123.176 122.820 -0.024 0.000 3.540 173 A HA 0.933 5.253 4.320 -0.000 0.000 0.180 173 A C -0.826 176.733 177.584 -0.041 0.000 1.231 173 A CA -0.263 51.763 52.037 -0.018 0.000 0.873 173 A CB 0.644 19.646 19.000 0.003 0.000 1.548 173 A HN 1.710 nan 8.150 nan 0.000 0.570 174 V N 1.114 121.010 119.914 -0.030 0.000 2.595 174 V HA 0.417 4.537 4.120 -0.000 0.000 0.269 174 V C -0.218 175.860 176.094 -0.026 0.000 0.982 174 V CA -0.259 62.020 62.300 -0.034 0.000 0.873 174 V CB 0.498 32.302 31.823 -0.032 0.000 1.051 174 V HN 1.035 nan 8.190 nan 0.000 0.466 175 V N 3.134 123.032 119.914 -0.028 0.000 3.463 175 V HA 0.860 4.980 4.120 -0.000 0.000 0.302 175 V C -2.733 173.348 176.094 -0.021 0.000 1.097 175 V CA -2.483 59.805 62.300 -0.021 0.000 1.003 175 V CB 1.951 33.762 31.823 -0.020 0.000 1.229 175 V HN 0.604 nan 8.190 nan 0.000 0.444 176 P HA 0.537 nan 4.420 nan 0.000 0.306 176 P C -2.301 174.990 177.300 -0.015 0.000 1.399 176 P CA -1.582 61.508 63.100 -0.016 0.000 0.992 176 P CB 1.314 33.007 31.700 -0.012 0.000 1.148 177 P HA -0.040 nan 4.420 nan 0.000 0.214 177 P C -0.622 176.671 177.300 -0.011 0.000 1.206 177 P CA 1.077 64.169 63.100 -0.014 0.000 0.715 177 P CB 0.373 32.065 31.700 -0.014 0.000 0.633 178 E N 0.000 120.194 120.200 -0.010 0.000 2.725 178 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 178 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 178 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440