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 2wrj_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 AVVPPEDVEK LAEEA 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 0.000 175.917 175.900 0.029 0.000 1.272 3 Y CA 0.000 58.126 58.100 0.043 0.000 1.940 3 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 4 R N 1.057 121.660 120.500 0.172 0.000 3.076 4 R HA 0.795 5.135 4.340 0.000 0.000 0.239 4 R C -1.712 174.638 176.300 0.084 0.000 1.392 4 R CA -1.161 54.990 56.100 0.084 0.000 1.044 4 R CB 2.260 32.576 30.300 0.026 0.000 1.389 4 R HN 0.784 nan 8.270 nan 0.000 0.498 5 L N 1.167 122.398 121.223 0.014 0.000 4.338 5 L HA 0.145 4.485 4.340 0.000 0.000 0.261 5 L C -1.477 175.320 176.870 -0.122 0.000 1.038 5 L CA -0.504 54.335 54.840 -0.002 0.000 1.142 5 L CB 1.566 43.660 42.059 0.059 0.000 1.928 5 L HN 0.477 nan 8.230 nan 0.000 0.545 6 K N 3.192 123.505 120.400 -0.146 0.000 2.339 6 K HA 0.735 5.055 4.320 0.000 0.000 0.286 6 K C -0.366 175.856 176.600 -0.630 0.000 1.050 6 K CA 0.423 56.514 56.287 -0.327 0.000 0.956 6 K CB 1.286 33.677 32.500 -0.182 0.000 0.990 6 K HN 0.576 nan 8.250 nan 0.000 0.475 7 A N 3.798 126.083 122.820 -0.892 0.000 2.515 7 A HA 0.736 5.056 4.320 0.000 0.000 0.296 7 A C -1.743 175.101 177.584 -1.233 0.000 1.094 7 A CA -0.717 50.725 52.037 -0.992 0.000 0.718 7 A CB 0.752 19.421 19.000 -0.552 0.000 1.307 7 A HN 0.633 nan 8.150 nan 0.000 0.408 8 Y N -1.212 118.908 120.300 -0.299 0.000 2.609 8 Y HA 0.538 5.088 4.550 0.000 0.000 0.342 8 Y C -0.370 175.650 175.900 0.199 0.000 1.058 8 Y CA -1.090 56.922 58.100 -0.146 0.000 1.055 8 Y CB 0.990 39.338 38.460 -0.186 0.000 1.292 8 Y HN 0.638 nan 8.280 nan 0.000 0.476 9 Y N 0.910 121.335 120.300 0.208 0.000 2.326 9 Y HA 0.406 4.956 4.550 0.000 0.000 0.333 9 Y C 0.534 176.591 175.900 0.261 0.000 1.240 9 Y CA -0.852 57.354 58.100 0.177 0.000 1.365 9 Y CB 1.020 39.544 38.460 0.107 0.000 1.289 9 Y HN 0.340 nan 8.280 nan 0.000 0.548 10 R N 1.149 121.853 120.500 0.340 0.000 2.599 10 R HA 0.167 4.507 4.340 0.000 0.000 0.295 10 R C -0.287 176.084 176.300 0.120 0.000 0.963 10 R CA -0.527 55.694 56.100 0.201 0.000 0.883 10 R CB 1.498 31.886 30.300 0.146 0.000 1.171 10 R HN 0.726 nan 8.270 nan 0.000 0.450 11 E N 1.186 121.432 120.200 0.077 0.000 2.230 11 E HA 0.140 4.490 4.350 0.000 0.000 0.192 11 E C 0.283 176.901 176.600 0.030 0.000 0.987 11 E CA 0.965 57.398 56.400 0.053 0.000 0.841 11 E CB 0.404 30.127 29.700 0.038 0.000 0.783 11 E HN 0.895 nan 8.360 nan 0.000 0.481 12 G N 0.864 109.674 108.800 0.017 0.000 3.002 12 G HA2 -0.141 3.819 3.960 0.000 0.000 0.224 12 G HA3 -0.141 3.819 3.960 0.000 0.000 0.224 12 G C -0.828 174.068 174.900 -0.006 0.000 1.013 12 G CA -0.558 44.547 45.100 0.008 0.000 1.200 12 G HN 0.064 nan 8.290 nan 0.000 0.589 13 E N 1.050 121.235 120.200 -0.026 0.000 2.448 13 E HA 0.370 4.720 4.350 0.000 0.000 0.288 13 E C 0.034 176.606 176.600 -0.047 0.000 0.936 13 E CA -0.921 55.461 56.400 -0.032 0.000 0.809 13 E CB 1.013 30.695 29.700 -0.031 0.000 1.408 13 E HN 0.514 nan 8.360 nan 0.000 0.393 14 K N 1.561 121.941 120.400 -0.035 0.000 3.549 14 K HA -0.110 4.210 4.320 0.000 0.000 0.275 14 K C -2.027 174.546 176.600 -0.045 0.000 1.060 14 K CA 0.213 56.478 56.287 -0.037 0.000 0.812 14 K CB -0.812 31.663 32.500 -0.042 0.000 1.374 14 K HN 0.390 nan 8.250 nan 0.000 0.455 15 P HA -0.240 nan 4.420 nan 0.000 0.227 15 P C 0.858 178.147 177.300 -0.019 0.000 1.145 15 P CA 1.815 64.902 63.100 -0.021 0.000 0.769 15 P CB 0.200 31.910 31.700 0.016 0.000 0.769 16 S N -1.746 113.941 115.700 -0.022 0.000 2.511 16 S HA 0.328 4.798 4.470 0.000 0.000 0.214 16 S C 1.924 176.509 174.600 -0.024 0.000 0.997 16 S CA 0.278 58.468 58.200 -0.017 0.000 0.908 16 S CB -0.467 62.726 63.200 -0.012 0.000 0.803 16 S HN 0.093 nan 8.310 nan 0.000 0.504 17 A N 0.992 123.789 122.820 -0.038 0.000 2.169 17 A HA 0.413 4.733 4.320 0.000 0.000 0.212 17 A C 1.751 179.302 177.584 -0.056 0.000 1.153 17 A CA 0.421 52.433 52.037 -0.042 0.000 0.756 17 A CB -0.440 18.532 19.000 -0.047 0.000 0.813 17 A HN 0.447 nan 8.150 nan 0.000 0.471 18 L N -0.642 120.537 121.223 -0.073 0.000 2.202 18 L HA 0.088 4.428 4.340 0.000 0.000 0.205 18 L C 2.451 179.308 176.870 -0.021 0.000 1.083 18 L CA 1.230 56.015 54.840 -0.092 0.000 0.790 18 L CB -0.679 41.278 42.059 -0.169 0.000 0.942 18 L HN 0.267 nan 8.230 nan 0.000 0.452 19 R N 0.372 120.866 120.500 -0.010 0.000 2.070 19 R HA -0.155 4.186 4.340 0.000 0.000 0.233 19 R C 2.331 178.638 176.300 0.012 0.000 1.137 19 R CA 1.730 57.835 56.100 0.009 0.000 0.945 19 R CB -0.547 29.757 30.300 0.006 0.000 0.845 19 R HN 0.430 nan 8.270 nan 0.000 0.430 20 R N 0.954 121.455 120.500 0.002 0.000 2.096 20 R HA -0.010 4.330 4.340 0.000 0.000 0.235 20 R C 2.224 178.528 176.300 0.006 0.000 1.127 20 R CA 1.339 57.441 56.100 0.003 0.000 0.968 20 R CB -0.586 29.712 30.300 -0.003 0.000 0.861 20 R HN 0.129 nan 8.270 nan 0.000 0.440 21 A N 0.520 123.339 122.820 -0.001 0.000 1.842 21 A HA 0.008 4.328 4.320 0.000 0.000 0.217 21 A C 2.154 179.753 177.584 0.026 0.000 1.206 21 A CA 2.193 54.232 52.037 0.003 0.000 0.630 21 A CB -0.919 18.073 19.000 -0.013 0.000 0.839 21 A HN 0.662 nan 8.150 nan 0.000 0.447 22 G N -2.782 106.045 108.800 0.044 0.000 3.743 22 G HA2 0.063 4.023 3.960 0.000 0.000 0.220 22 G HA3 0.063 4.023 3.960 0.000 0.000 0.220 22 G C 0.155 175.111 174.900 0.093 0.000 0.914 22 G CA 0.166 45.303 45.100 0.061 0.000 0.851 22 G HN 0.505 nan 8.290 nan 0.000 0.573 23 K N 0.368 120.844 120.400 0.126 0.000 2.095 23 K HA 0.717 5.037 4.320 0.000 0.000 0.252 23 K C -0.512 176.183 176.600 0.158 0.000 0.977 23 K CA -0.654 55.761 56.287 0.212 0.000 0.900 23 K CB 2.410 35.189 32.500 0.466 0.000 1.060 23 K HN 0.112 nan 8.250 nan 0.000 0.449 24 L N 4.397 125.709 121.223 0.148 0.000 2.255 24 L HA 0.374 4.714 4.340 0.000 0.000 0.289 24 L C -2.272 174.640 176.870 0.071 0.000 1.046 24 L CA -2.140 52.718 54.840 0.030 0.000 0.816 24 L CB 1.080 43.056 42.059 -0.139 0.000 1.197 24 L HN 0.427 nan 8.230 nan 0.000 0.427 25 P HA 0.163 nan 4.420 nan 0.000 0.268 25 P C -0.583 176.662 177.300 -0.092 0.000 1.204 25 P CA 0.085 63.221 63.100 0.059 0.000 0.768 25 P CB 1.607 33.343 31.700 0.060 0.000 0.842 26 G N 1.216 109.969 108.800 -0.077 0.000 3.291 26 G HA2 0.632 4.592 3.960 0.000 0.000 0.173 26 G HA3 0.632 4.592 3.960 0.000 0.000 0.173 26 G C -0.921 173.845 174.900 -0.222 0.000 1.099 26 G CA -0.717 44.227 45.100 -0.261 0.000 0.794 26 G HN 0.629 nan 8.290 nan 0.000 0.651 27 V N -0.370 119.516 119.914 -0.046 0.000 2.485 27 V HA 0.387 4.507 4.120 0.000 0.000 0.254 27 V C -1.769 174.329 176.094 0.006 0.000 1.842 27 V CA -0.085 62.229 62.300 0.023 0.000 0.746 27 V CB 0.647 32.531 31.823 0.103 0.000 1.306 27 V HN 1.305 nan 8.190 nan 0.000 0.494 28 M N 7.581 127.165 119.600 -0.026 0.000 2.724 28 M HA 1.084 5.564 4.480 0.000 0.000 0.310 28 M C -0.524 175.726 176.300 -0.084 0.000 1.217 28 M CA -0.150 55.055 55.300 -0.159 0.000 0.894 28 M CB 1.670 34.241 32.600 -0.049 0.000 1.719 28 M HN 1.288 nan 8.290 nan 0.000 0.479 29 Y N -2.778 117.622 120.300 0.167 0.000 2.963 29 Y HA 0.808 5.358 4.550 0.000 0.000 0.322 29 Y C -1.225 174.823 175.900 0.248 0.000 1.553 29 Y CA -1.332 56.850 58.100 0.138 0.000 1.098 29 Y CB 0.535 39.037 38.460 0.070 0.000 2.098 29 Y HN 1.161 nan 8.280 nan 0.000 0.413 30 N N -0.567 118.470 118.700 0.561 0.000 4.387 30 N HA 0.004 4.744 4.740 0.000 0.000 0.221 30 N C -0.660 174.950 175.510 0.168 0.000 1.261 30 N CA -0.245 53.104 53.050 0.500 0.000 0.772 30 N CB 0.514 39.263 38.487 0.437 0.000 1.524 30 N HN 0.841 nan 8.380 nan 0.000 0.440 31 R N -0.268 120.247 120.500 0.025 0.000 2.371 31 R HA -0.030 4.310 4.340 0.000 0.000 0.226 31 R C 0.821 177.014 176.300 -0.179 0.000 1.132 31 R CA 1.426 57.435 56.100 -0.151 0.000 1.027 31 R CB -0.575 29.573 30.300 -0.252 0.000 0.848 31 R HN 0.487 nan 8.270 nan 0.000 0.479 32 H N -0.662 118.467 119.070 0.098 0.000 2.247 32 H HA 0.291 4.847 4.556 0.000 0.000 0.267 32 H C -0.052 175.314 175.328 0.063 0.000 0.952 32 H CA 0.001 56.088 56.048 0.066 0.000 1.250 32 H CB -0.051 29.745 29.762 0.058 0.000 1.441 32 H HN 0.037 nan 8.280 nan 0.000 0.553 33 L N 2.175 123.531 121.223 0.222 0.000 2.370 33 L HA 0.380 4.720 4.340 0.000 0.000 0.266 33 L C -0.533 176.429 176.870 0.153 0.000 1.002 33 L CA -0.614 54.310 54.840 0.141 0.000 0.818 33 L CB 1.826 43.944 42.059 0.099 0.000 1.325 33 L HN 0.283 nan 8.230 nan 0.000 0.418 34 N N 3.858 122.628 118.700 0.117 0.000 2.480 34 N HA 0.434 5.174 4.740 0.000 0.000 0.289 34 N C -1.573 173.969 175.510 0.054 0.000 1.073 34 N CA -0.571 52.574 53.050 0.158 0.000 0.885 34 N CB 1.743 40.336 38.487 0.177 0.000 1.421 34 N HN 0.480 nan 8.380 nan 0.000 0.503 35 R N 2.007 122.508 120.500 0.001 0.000 2.621 35 R HA 0.299 4.639 4.340 0.000 0.000 0.292 35 R C -0.270 175.990 176.300 -0.068 0.000 0.969 35 R CA -0.633 55.400 56.100 -0.113 0.000 0.887 35 R CB 1.949 32.050 30.300 -0.331 0.000 1.180 35 R HN 0.663 nan 8.270 nan 0.000 0.450 36 K N 1.188 121.563 120.400 -0.041 0.000 2.322 36 K HA 0.373 4.694 4.320 0.000 0.000 0.283 36 K C 0.458 177.081 176.600 0.039 0.000 1.042 36 K CA -0.547 55.755 56.287 0.024 0.000 0.958 36 K CB 0.870 33.400 32.500 0.050 0.000 0.984 36 K HN 0.356 nan 8.250 nan 0.000 0.473 37 V N 0.056 120.017 119.914 0.079 0.000 3.119 37 V HA 0.763 4.883 4.120 0.000 0.000 0.309 37 V C -1.414 174.837 176.094 0.262 0.000 1.304 37 V CA -0.936 61.461 62.300 0.161 0.000 1.057 37 V CB 1.133 32.978 31.823 0.037 0.000 1.150 37 V HN 1.067 nan 8.190 nan 0.000 0.474 38 Y N -0.450 119.878 120.300 0.048 0.000 2.598 38 Y HA 0.772 5.322 4.550 0.000 0.000 0.333 38 Y C -1.470 174.482 175.900 0.088 0.000 1.196 38 Y CA -0.600 57.531 58.100 0.051 0.000 1.145 38 Y CB 0.831 39.337 38.460 0.077 0.000 1.349 38 Y HN 1.394 nan 8.280 nan 0.000 0.469 39 V N -0.128 119.758 119.914 -0.047 0.000 3.078 39 V HA 0.592 4.712 4.120 0.000 0.000 0.311 39 V C -0.717 175.421 176.094 0.074 0.000 1.138 39 V CA -0.754 61.491 62.300 -0.091 0.000 1.007 39 V CB 1.972 33.788 31.823 -0.012 0.000 1.045 39 V HN 1.008 nan 8.190 nan 0.000 0.432 40 D N 0.565 121.034 120.400 0.115 0.000 2.382 40 D HA 0.248 4.888 4.640 0.000 0.000 0.240 40 D C 0.889 177.288 176.300 0.164 0.000 1.146 40 D CA 0.058 54.151 54.000 0.154 0.000 0.897 40 D CB 1.701 42.590 40.800 0.149 0.000 1.197 40 D HN 0.649 nan 8.370 nan 0.000 0.432 41 L N 2.834 124.148 121.223 0.151 0.000 1.993 41 L HA -0.133 4.207 4.340 0.000 0.000 0.206 41 L C 2.595 179.595 176.870 0.217 0.000 1.074 41 L CA 0.647 55.598 54.840 0.184 0.000 0.746 41 L CB -0.603 41.535 42.059 0.132 0.000 0.896 41 L HN 0.391 nan 8.230 nan 0.000 0.435 42 V N 1.400 121.405 119.914 0.152 0.000 2.243 42 V HA -0.425 3.695 4.120 0.000 0.000 0.258 42 V C 2.326 178.505 176.094 0.141 0.000 1.073 42 V CA 2.861 65.237 62.300 0.128 0.000 1.069 42 V CB -0.652 31.229 31.823 0.097 0.000 0.681 42 V HN 0.794 nan 8.190 nan 0.000 0.457 43 E N -1.314 118.973 120.200 0.146 0.000 2.409 43 E HA -0.198 4.152 4.350 0.000 0.000 0.198 43 E C 1.951 178.666 176.600 0.191 0.000 1.024 43 E CA 1.639 58.123 56.400 0.139 0.000 0.861 43 E CB -0.479 29.291 29.700 0.117 0.000 0.788 43 E HN 0.780 nan 8.360 nan 0.000 0.521 44 F N 1.520 121.530 119.950 0.101 0.000 2.446 44 F HA 0.079 4.606 4.527 0.000 0.000 0.292 44 F C 1.731 177.624 175.800 0.155 0.000 1.096 44 F CA 0.616 58.691 58.000 0.125 0.000 1.438 44 F CB 0.338 39.390 39.000 0.087 0.000 1.107 44 F HN -0.138 nan 8.300 nan 0.000 0.546 45 D N 0.920 121.471 120.400 0.251 0.000 2.075 45 D HA -0.211 4.429 4.640 0.000 0.000 0.196 45 D C 2.106 178.443 176.300 0.061 0.000 0.985 45 D CA 1.344 55.444 54.000 0.166 0.000 0.834 45 D CB -0.298 40.605 40.800 0.171 0.000 0.987 45 D HN 0.194 nan 8.370 nan 0.000 0.452 46 K N -0.210 120.236 120.400 0.077 0.000 2.304 46 K HA -0.146 4.174 4.320 0.000 0.000 0.204 46 K C 1.678 178.308 176.600 0.051 0.000 1.044 46 K CA 0.937 57.258 56.287 0.057 0.000 0.932 46 K CB 0.175 32.712 32.500 0.063 0.000 0.735 46 K HN 0.067 nan 8.250 nan 0.000 0.468 47 V N -0.719 119.210 119.914 0.024 0.000 2.908 47 V HA -0.053 4.067 4.120 0.000 0.000 0.240 47 V C 1.517 177.571 176.094 -0.067 0.000 1.117 47 V CA 0.621 62.960 62.300 0.065 0.000 1.133 47 V CB -0.276 31.613 31.823 0.110 0.000 0.857 47 V HN 0.245 nan 8.190 nan 0.000 0.478 48 F N 0.910 120.586 119.950 -0.457 0.000 2.234 48 F HA -0.084 4.443 4.527 0.000 0.000 0.299 48 F C 2.616 178.254 175.800 -0.269 0.000 1.087 48 F CA 1.238 58.909 58.000 -0.548 0.000 1.340 48 F CB -0.019 38.315 39.000 -1.109 0.000 1.031 48 F HN -0.070 nan 8.300 nan 0.000 0.500 49 R N 0.568 121.008 120.500 -0.099 0.000 2.113 49 R HA -0.199 4.141 4.340 0.000 0.000 0.244 49 R C 1.872 178.087 176.300 -0.141 0.000 1.142 49 R CA 1.926 57.982 56.100 -0.073 0.000 0.953 49 R CB -0.806 29.496 30.300 0.004 0.000 0.860 49 R HN 0.479 nan 8.270 nan 0.000 0.438 50 Q N -1.369 118.370 119.800 -0.102 0.000 1.957 50 Q HA 0.198 4.538 4.340 0.000 0.000 0.251 50 Q C 2.050 177.944 176.000 -0.178 0.000 0.973 50 Q CA 0.372 56.139 55.803 -0.060 0.000 0.862 50 Q CB -0.362 28.428 28.738 0.087 0.000 0.962 50 Q HN 0.198 nan 8.270 nan 0.000 0.473 51 A N 1.098 123.793 122.820 -0.208 0.000 1.792 51 A HA -0.405 3.915 4.320 0.000 0.000 0.277 51 A C 1.405 178.713 177.584 -0.461 0.000 2.778 51 A CA 2.660 54.313 52.037 -0.641 0.000 0.839 51 A CB -1.477 16.973 19.000 -0.917 0.000 0.828 51 A HN 0.567 nan 8.150 nan 0.000 0.533 52 S N -1.953 113.355 115.700 -0.653 0.000 3.790 52 S HA -0.275 4.195 4.470 0.000 0.000 0.628 52 S C 0.578 174.842 174.600 -0.560 0.000 2.348 52 S CA 2.200 59.835 58.200 -0.941 0.000 3.927 52 S CB -1.668 61.133 63.200 -0.665 0.000 0.236 52 S HN 2.037 nan 8.310 nan 0.000 0.953 53 I N -0.393 119.781 120.570 -0.660 0.000 3.424 53 I HA 0.532 4.702 4.170 0.000 0.000 0.339 53 I C 0.706 176.545 176.117 -0.463 0.000 1.549 53 I CA -0.500 60.555 61.300 -0.408 0.000 1.049 53 I CB 0.053 37.911 38.000 -0.236 0.000 1.439 53 I HN 0.509 nan 8.210 nan 0.000 0.500 54 H N -0.944 118.104 119.070 -0.037 0.000 2.521 54 H HA 0.355 4.911 4.556 0.000 0.000 0.267 54 H C 0.117 175.442 175.328 -0.005 0.000 0.963 54 H CA 0.128 56.181 56.048 0.009 0.000 1.175 54 H CB 0.458 30.246 29.762 0.043 0.000 1.450 54 H HN 0.392 nan 8.280 nan 0.000 0.472 55 H N 1.754 120.806 119.070 -0.030 0.000 2.467 55 H HA 0.268 4.824 4.556 0.000 0.000 0.326 55 H C -0.119 175.117 175.328 -0.154 0.000 1.094 55 H CA -0.498 55.502 56.048 -0.080 0.000 1.253 55 H CB 2.127 31.818 29.762 -0.118 0.000 1.439 55 H HN -0.125 nan 8.280 nan 0.000 0.479 56 V N 5.029 124.896 119.914 -0.078 0.000 3.139 56 V HA -0.066 4.054 4.120 0.000 0.000 0.307 56 V C 0.423 176.532 176.094 0.026 0.000 1.095 56 V CA 0.201 62.485 62.300 -0.027 0.000 1.160 56 V CB 0.410 32.215 31.823 -0.029 0.000 1.003 56 V HN 0.461 nan 8.190 nan 0.000 0.489 57 I N 2.024 122.633 120.570 0.065 0.000 2.447 57 I HA 0.332 4.502 4.170 0.000 0.000 0.287 57 I C -0.278 175.900 176.117 0.103 0.000 1.023 57 I CA -0.102 61.272 61.300 0.123 0.000 1.083 57 I CB 1.857 39.963 38.000 0.177 0.000 1.245 57 I HN 0.271 nan 8.210 nan 0.000 0.434 58 V N 7.176 127.145 119.914 0.091 0.000 2.432 58 V HA 0.325 4.445 4.120 0.000 0.000 0.271 58 V C 0.191 176.278 176.094 -0.011 0.000 1.046 58 V CA -0.448 61.871 62.300 0.031 0.000 0.945 58 V CB 0.715 32.559 31.823 0.034 0.000 0.992 58 V HN 0.433 nan 8.190 nan 0.000 0.471 59 L N 5.216 126.392 121.223 -0.077 0.000 2.307 59 L HA 0.509 4.849 4.340 0.000 0.000 0.282 59 L C 0.360 177.143 176.870 -0.144 0.000 1.051 59 L CA -0.200 54.542 54.840 -0.162 0.000 0.804 59 L CB 1.199 43.070 42.059 -0.314 0.000 1.197 59 L HN 0.594 nan 8.230 nan 0.000 0.431 60 E N 4.825 124.923 120.200 -0.170 0.000 2.113 60 E HA 0.464 4.814 4.350 0.000 0.000 0.273 60 E C -1.101 175.363 176.600 -0.227 0.000 0.924 60 E CA -0.435 55.872 56.400 -0.155 0.000 0.764 60 E CB 1.767 31.394 29.700 -0.122 0.000 1.104 60 E HN 0.414 nan 8.360 nan 0.000 0.406 61 L N 3.390 124.499 121.223 -0.189 0.000 2.334 61 L HA 0.344 4.684 4.340 0.000 0.000 0.270 61 L C -1.679 175.046 176.870 -0.241 0.000 1.018 61 L CA -2.296 52.392 54.840 -0.253 0.000 0.811 61 L CB 0.985 42.943 42.059 -0.168 0.000 1.271 61 L HN 0.248 nan 8.230 nan 0.000 0.443 62 P HA -0.146 nan 4.420 nan 0.000 0.227 62 P C -0.076 177.117 177.300 -0.178 0.000 1.145 62 P CA 1.074 64.057 63.100 -0.194 0.000 0.769 62 P CB -0.004 31.581 31.700 -0.192 0.000 0.769 63 D N -1.887 118.389 120.400 -0.207 0.000 2.561 63 D HA 0.159 4.799 4.640 0.000 0.000 0.232 63 D C 1.472 177.739 176.300 -0.055 0.000 1.198 63 D CA 0.257 54.196 54.000 -0.103 0.000 0.826 63 D CB -0.233 40.535 40.800 -0.053 0.000 0.992 63 D HN 0.125 nan 8.370 nan 0.000 0.490 64 G N 1.544 110.307 108.800 -0.062 0.000 2.674 64 G HA2 -0.392 3.568 3.960 0.000 0.000 0.236 64 G HA3 -0.392 3.568 3.960 0.000 0.000 0.236 64 G C 0.522 175.400 174.900 -0.038 0.000 1.178 64 G CA 0.313 45.388 45.100 -0.042 0.000 0.721 64 G HN 0.477 nan 8.290 nan 0.000 0.515 65 Q N 0.642 120.425 119.800 -0.028 0.000 2.394 65 Q HA 0.389 4.729 4.340 0.000 0.000 0.303 65 Q C 0.349 176.327 176.000 -0.037 0.000 1.117 65 Q CA 1.111 56.904 55.803 -0.017 0.000 0.966 65 Q CB 0.348 29.093 28.738 0.011 0.000 1.275 65 Q HN 1.002 nan 8.270 nan 0.000 0.429 66 S N 0.460 116.141 115.700 -0.031 0.000 2.592 66 S HA 0.357 4.827 4.470 0.000 0.000 0.151 66 S C -0.929 173.652 174.600 -0.032 0.000 1.280 66 S CA -0.774 57.400 58.200 -0.042 0.000 1.187 66 S CB 0.064 63.242 63.200 -0.036 0.000 1.471 66 S HN 0.289 nan 8.310 nan 0.000 0.409 67 L N 2.474 123.675 121.223 -0.036 0.000 2.453 67 L HA 0.615 4.955 4.340 0.000 0.000 0.261 67 L C -2.129 174.724 176.870 -0.029 0.000 1.179 67 L CA -1.521 53.301 54.840 -0.029 0.000 0.813 67 L CB -0.160 41.884 42.059 -0.026 0.000 1.110 67 L HN 0.332 nan 8.230 nan 0.000 0.466 68 P HA 0.384 nan 4.420 nan 0.000 0.304 68 P C -1.194 176.091 177.300 -0.026 0.000 1.360 68 P CA -0.382 62.708 63.100 -0.017 0.000 0.869 68 P CB 1.714 33.397 31.700 -0.029 0.000 0.988 69 T N 0.715 115.282 114.554 0.021 0.000 2.843 69 T HA 0.658 5.009 4.350 0.000 0.000 0.302 69 T C -1.047 173.709 174.700 0.093 0.000 1.232 69 T CA -0.826 61.307 62.100 0.055 0.000 1.009 69 T CB 1.019 69.989 68.868 0.171 0.000 1.254 69 T HN 0.168 nan 8.240 nan 0.000 0.504 70 L N 1.604 122.880 121.223 0.089 0.000 2.356 70 L HA 0.520 4.860 4.340 0.000 0.000 0.277 70 L C -0.144 176.746 176.870 0.034 0.000 0.996 70 L CA -1.450 53.421 54.840 0.052 0.000 0.822 70 L CB 2.333 44.402 42.059 0.016 0.000 1.256 70 L HN 0.603 nan 8.230 nan 0.000 0.413 71 V N 4.674 124.568 119.914 -0.032 0.000 2.399 71 V HA -0.039 4.081 4.120 0.000 0.000 0.245 71 V C 1.567 177.615 176.094 -0.076 0.000 1.089 71 V CA 0.124 62.328 62.300 -0.161 0.000 1.196 71 V CB -0.266 31.543 31.823 -0.023 0.000 1.221 71 V HN 0.681 nan 8.190 nan 0.000 0.482 72 R N 2.278 122.735 120.500 -0.072 0.000 2.148 72 R HA 0.015 4.355 4.340 0.000 0.000 0.227 72 R C 0.833 177.111 176.300 -0.036 0.000 1.103 72 R CA 0.797 56.875 56.100 -0.037 0.000 0.983 72 R CB -0.082 30.215 30.300 -0.005 0.000 0.874 72 R HN 0.815 nan 8.270 nan 0.000 0.451 73 Q N -0.903 118.860 119.800 -0.060 0.000 2.403 73 Q HA 0.308 4.648 4.340 0.000 0.000 0.267 73 Q C -1.978 173.976 176.000 -0.077 0.000 0.991 73 Q CA -0.396 55.390 55.803 -0.027 0.000 0.906 73 Q CB 2.363 31.112 28.738 0.018 0.000 1.422 73 Q HN -0.125 nan 8.270 nan 0.000 0.400 74 V N 3.978 123.863 119.914 -0.049 0.000 2.447 74 V HA 0.424 4.544 4.120 0.000 0.000 0.292 74 V C -0.779 175.302 176.094 -0.022 0.000 1.021 74 V CA -0.908 61.332 62.300 -0.100 0.000 0.850 74 V CB 1.777 33.484 31.823 -0.193 0.000 1.005 74 V HN 0.712 nan 8.190 nan 0.000 0.426 75 N N 4.334 123.032 118.700 -0.004 0.000 2.524 75 N HA 0.642 5.382 4.740 0.000 0.000 0.283 75 N C -0.401 175.108 175.510 -0.003 0.000 1.142 75 N CA -0.281 52.769 53.050 -0.001 0.000 0.984 75 N CB 2.118 40.592 38.487 -0.022 0.000 1.155 75 N HN 0.510 nan 8.380 nan 0.000 0.467 76 L N -0.042 121.184 121.223 0.004 0.000 2.391 76 L HA 0.342 4.682 4.340 0.000 0.000 0.266 76 L C 0.532 177.406 176.870 0.006 0.000 1.035 76 L CA -0.523 54.324 54.840 0.012 0.000 0.877 76 L CB 0.747 42.822 42.059 0.027 0.000 1.504 76 L HN 0.444 nan 8.230 nan 0.000 0.503 77 D N -1.179 119.229 120.400 0.013 0.000 2.593 77 D HA 0.051 4.691 4.640 0.000 0.000 0.241 77 D C 0.929 177.236 176.300 0.012 0.000 1.257 77 D CA -0.128 53.878 54.000 0.010 0.000 0.828 77 D CB 0.278 41.086 40.800 0.013 0.000 1.049 77 D HN 0.364 nan 8.370 nan 0.000 0.490 78 K N 0.592 121.000 120.400 0.014 0.000 3.768 78 K HA -0.352 3.968 4.320 0.000 0.000 0.283 78 K C 0.729 177.338 176.600 0.016 0.000 0.739 78 K CA 2.026 58.322 56.287 0.015 0.000 1.134 78 K CB -2.048 30.457 32.500 0.009 0.000 1.239 78 K HN 0.545 nan 8.250 nan 0.000 0.670 79 R N 3.255 123.762 120.500 0.012 0.000 2.853 79 R HA 0.247 4.587 4.340 0.000 0.000 0.238 79 R C -0.178 176.131 176.300 0.016 0.000 1.538 79 R CA 0.038 56.145 56.100 0.013 0.000 1.166 79 R CB 0.211 30.517 30.300 0.010 0.000 1.201 79 R HN 0.269 nan 8.270 nan 0.000 0.606 80 R N 1.456 121.968 120.500 0.021 0.000 3.437 80 R HA -0.131 4.209 4.340 0.000 0.000 0.471 80 R C -0.723 175.596 176.300 0.032 0.000 0.961 80 R CA 0.923 57.038 56.100 0.025 0.000 1.099 80 R CB -1.825 28.489 30.300 0.022 0.000 1.847 80 R HN 1.063 nan 8.270 nan 0.000 0.491 81 R N 0.533 121.053 120.500 0.033 0.000 2.980 81 R HA -0.208 4.132 4.340 0.000 0.000 0.178 81 R C -0.396 175.933 176.300 0.049 0.000 1.122 81 R CA 1.850 57.976 56.100 0.043 0.000 1.047 81 R CB -0.372 29.960 30.300 0.053 0.000 2.665 81 R HN 0.430 nan 8.270 nan 0.000 0.315 82 R N 4.377 124.903 120.500 0.044 0.000 3.107 82 R HA 0.223 4.563 4.340 0.000 0.000 0.251 82 R C -2.648 173.670 176.300 0.030 0.000 1.818 82 R CA -1.773 54.355 56.100 0.047 0.000 1.228 82 R CB 1.346 31.669 30.300 0.037 0.000 1.459 82 R HN 0.486 nan 8.270 nan 0.000 0.520 83 P HA -0.172 nan 4.420 nan 0.000 0.255 83 P C -0.471 176.792 177.300 -0.062 0.000 1.123 83 P CA 0.947 64.031 63.100 -0.026 0.000 0.766 83 P CB 0.410 32.100 31.700 -0.017 0.000 0.705 84 E N 1.289 121.463 120.200 -0.042 0.000 2.538 84 E HA 0.051 4.401 4.350 0.000 0.000 0.207 84 E C 0.041 176.673 176.600 0.053 0.000 1.002 84 E CA -0.015 56.379 56.400 -0.010 0.000 0.952 84 E CB 0.321 30.027 29.700 0.009 0.000 1.031 84 E HN 0.527 nan 8.360 nan 0.000 0.476 85 H N -0.586 118.383 119.070 -0.167 0.000 3.130 85 H HA 0.039 4.595 4.556 0.000 0.000 0.318 85 H C -1.534 173.670 175.328 -0.208 0.000 1.411 85 H CA -0.281 55.676 56.048 -0.152 0.000 1.677 85 H CB -0.236 29.479 29.762 -0.078 0.000 2.441 85 H HN -0.125 nan 8.280 nan 0.000 0.409 86 V N 3.602 123.231 119.914 -0.475 0.000 3.463 86 V HA 0.493 4.613 4.120 0.000 0.000 0.302 86 V C -0.066 175.807 176.094 -0.369 0.000 1.097 86 V CA -0.598 61.431 62.300 -0.452 0.000 1.003 86 V CB 1.529 32.929 31.823 -0.706 0.000 1.229 86 V HN 0.766 nan 8.190 nan 0.000 0.444 87 D N -0.081 120.082 120.400 -0.394 0.000 2.323 87 D HA 0.456 5.096 4.640 0.000 0.000 0.242 87 D C -1.344 174.703 176.300 -0.420 0.000 1.347 87 D CA -0.064 53.771 54.000 -0.275 0.000 0.988 87 D CB 0.762 41.544 40.800 -0.031 0.000 1.314 87 D HN 0.275 nan 8.370 nan 0.000 0.564 88 F N 2.111 121.850 119.950 -0.353 0.000 2.421 88 F HA 0.314 4.841 4.527 0.000 0.000 0.358 88 F C 0.382 176.020 175.800 -0.270 0.000 1.115 88 F CA -0.733 57.130 58.000 -0.228 0.000 1.160 88 F CB 0.560 39.473 39.000 -0.145 0.000 1.123 88 F HN 0.249 nan 8.300 nan 0.000 0.508 89 F N 4.536 124.411 119.950 -0.125 0.000 2.390 89 F HA 0.432 4.960 4.527 0.000 0.000 0.361 89 F C -0.235 175.568 175.800 0.005 0.000 1.124 89 F CA -1.075 56.881 58.000 -0.074 0.000 1.149 89 F CB 0.549 39.552 39.000 0.005 0.000 1.160 89 F HN 0.026 nan 8.300 nan 0.000 0.501 90 V N 8.030 128.015 119.914 0.119 0.000 2.421 90 V HA -0.011 4.109 4.120 0.000 0.000 0.271 90 V C 0.624 176.509 176.094 -0.349 0.000 1.031 90 V CA -0.152 62.106 62.300 -0.070 0.000 1.032 90 V CB 0.104 31.946 31.823 0.032 0.000 1.009 90 V HN 0.636 nan 8.190 nan 0.000 0.477 91 L N 4.419 125.437 121.223 -0.342 0.000 2.468 91 L HA 0.299 4.639 4.340 0.000 0.000 0.253 91 L C 1.068 177.809 176.870 -0.215 0.000 1.237 91 L CA 0.213 54.824 54.840 -0.382 0.000 0.823 91 L CB 0.302 42.213 42.059 -0.246 0.000 1.124 91 L HN 0.773 nan 8.230 nan 0.000 0.504 92 S N -0.957 114.641 115.700 -0.169 0.000 3.756 92 S HA 0.179 4.649 4.470 0.000 0.000 0.183 92 S C 0.138 174.707 174.600 -0.051 0.000 1.093 92 S CA 0.085 58.240 58.200 -0.074 0.000 1.303 92 S CB 0.369 63.547 63.200 -0.037 0.000 1.593 92 S HN 0.872 nan 8.310 nan 0.000 0.841 93 D N 0.544 120.924 120.400 -0.034 0.000 2.042 93 D HA 0.056 4.696 4.640 0.000 0.000 0.351 93 D C -0.476 175.813 176.300 -0.018 0.000 1.053 93 D CA 0.092 54.079 54.000 -0.022 0.000 0.903 93 D CB -0.543 40.254 40.800 -0.006 0.000 1.749 93 D HN 0.466 nan 8.370 nan 0.000 0.537 94 E N 3.924 124.117 120.200 -0.012 0.000 2.413 94 E HA 0.220 4.570 4.350 0.000 0.000 0.263 94 E C -2.141 174.451 176.600 -0.013 0.000 1.015 94 E CA -1.351 55.048 56.400 -0.002 0.000 0.916 94 E CB 0.222 29.929 29.700 0.011 0.000 0.947 94 E HN 0.208 nan 8.360 nan 0.000 0.440 95 P HA -0.015 nan 4.420 nan 0.000 0.271 95 P C -0.803 176.505 177.300 0.013 0.000 1.220 95 P CA 0.110 63.209 63.100 -0.001 0.000 0.768 95 P CB 1.007 32.711 31.700 0.007 0.000 0.848 96 V N 3.065 122.985 119.914 0.010 0.000 3.078 96 V HA 0.334 4.454 4.120 0.000 0.000 0.311 96 V C -0.666 175.462 176.094 0.056 0.000 1.138 96 V CA -0.971 61.360 62.300 0.051 0.000 1.007 96 V CB 2.529 34.378 31.823 0.044 0.000 1.045 96 V HN 0.431 nan 8.190 nan 0.000 0.432 97 E N 4.899 125.153 120.200 0.088 0.000 2.283 97 E HA 0.659 5.009 4.350 0.000 0.000 0.278 97 E C -0.191 176.428 176.600 0.032 0.000 1.027 97 E CA -0.065 56.377 56.400 0.070 0.000 0.843 97 E CB 1.515 31.262 29.700 0.078 0.000 1.062 97 E HN 0.717 nan 8.360 nan 0.000 0.401 98 M N -0.156 119.456 119.600 0.020 0.000 2.843 98 M HA 0.473 4.953 4.480 0.000 0.000 0.273 98 M C -1.584 174.777 176.300 0.102 0.000 1.286 98 M CA -0.833 54.427 55.300 -0.066 0.000 0.807 98 M CB 1.669 34.258 32.600 -0.019 0.000 1.684 98 M HN 0.405 nan 8.290 nan 0.000 0.458 99 Y N 1.090 121.448 120.300 0.096 0.000 2.369 99 Y HA 0.600 5.150 4.550 0.000 0.000 0.337 99 Y C -0.558 175.447 175.900 0.175 0.000 0.961 99 Y CA -1.419 56.760 58.100 0.132 0.000 1.186 99 Y CB 1.603 40.156 38.460 0.154 0.000 1.139 99 Y HN 0.369 nan 8.280 nan 0.000 0.494 100 V N 5.512 125.582 119.914 0.261 0.000 2.498 100 V HA 0.219 4.339 4.120 0.000 0.000 0.279 100 V C -2.023 174.111 176.094 0.068 0.000 1.048 100 V CA -2.322 60.063 62.300 0.142 0.000 0.967 100 V CB 0.798 32.662 31.823 0.068 0.000 0.988 100 V HN 0.563 nan 8.190 nan 0.000 0.473 101 P HA 0.230 nan 4.420 nan 0.000 0.271 101 P C -0.840 176.402 177.300 -0.098 0.000 1.216 101 P CA -0.142 62.850 63.100 -0.179 0.000 0.776 101 P CB 1.036 32.534 31.700 -0.336 0.000 0.881 102 L N 3.492 124.613 121.223 -0.170 0.000 2.307 102 L HA 0.464 4.804 4.340 0.000 0.000 0.282 102 L C 1.142 177.814 176.870 -0.330 0.000 1.051 102 L CA -0.551 54.162 54.840 -0.212 0.000 0.804 102 L CB 1.159 43.043 42.059 -0.291 0.000 1.197 102 L HN 0.359 nan 8.230 nan 0.000 0.431 103 R N 2.793 123.188 120.500 -0.175 0.000 2.320 103 R HA 0.350 4.690 4.340 0.000 0.000 0.319 103 R C -1.226 175.033 176.300 -0.069 0.000 0.969 103 R CA -0.693 55.309 56.100 -0.163 0.000 0.857 103 R CB 0.661 30.967 30.300 0.010 0.000 1.160 103 R HN 0.303 nan 8.270 nan 0.000 0.491 104 F N 4.299 124.245 119.950 -0.006 0.000 2.600 104 F HA 0.106 4.633 4.527 0.000 0.000 0.345 104 F C 0.471 176.260 175.800 -0.019 0.000 1.271 104 F CA -0.445 57.550 58.000 -0.008 0.000 1.138 104 F CB 0.724 39.717 39.000 -0.012 0.000 1.449 104 F HN 0.095 nan 8.300 nan 0.000 0.645 105 V N 3.561 123.572 119.914 0.161 0.000 2.288 105 V HA 0.808 4.928 4.120 0.000 0.000 0.266 105 V C 0.068 176.203 176.094 0.069 0.000 1.048 105 V CA 0.100 62.448 62.300 0.080 0.000 0.842 105 V CB 0.372 32.226 31.823 0.051 0.000 1.064 105 V HN 0.827 nan 8.190 nan 0.000 0.472 106 G N 3.547 112.377 108.800 0.051 0.000 2.350 106 G HA2 0.030 3.990 3.960 0.000 0.000 0.274 106 G HA3 0.030 3.990 3.960 0.000 0.000 0.274 106 G C -0.519 174.385 174.900 0.007 0.000 1.621 106 G CA -0.545 44.570 45.100 0.026 0.000 0.935 106 G HN 0.557 nan 8.290 nan 0.000 0.694 107 T N 5.499 120.050 114.554 -0.004 0.000 2.752 107 T HA 0.532 4.882 4.350 0.000 0.000 0.295 107 T C -1.037 173.645 174.700 -0.030 0.000 0.923 107 T CA -0.318 61.771 62.100 -0.018 0.000 1.112 107 T CB 1.218 70.078 68.868 -0.013 0.000 0.884 107 T HN 0.547 nan 8.240 nan 0.000 0.525 108 P HA 0.258 nan 4.420 nan 0.000 0.293 108 P C 0.470 177.745 177.300 -0.042 0.000 1.298 108 P CA -0.358 62.709 63.100 -0.055 0.000 0.757 108 P CB 0.702 32.351 31.700 -0.085 0.000 1.262 109 A N -0.381 122.413 122.820 -0.042 0.000 2.021 109 A HA 0.099 4.419 4.320 0.000 0.000 0.216 109 A C 2.214 179.778 177.584 -0.033 0.000 1.163 109 A CA 1.362 53.379 52.037 -0.033 0.000 0.676 109 A CB -1.706 17.276 19.000 -0.030 0.000 0.818 109 A HN 0.633 nan 8.150 nan 0.000 0.453 110 G N -0.524 108.252 108.800 -0.041 0.000 2.653 110 G HA2 0.127 4.087 3.960 0.000 0.000 0.212 110 G HA3 0.127 4.087 3.960 0.000 0.000 0.212 110 G C 0.415 175.296 174.900 -0.032 0.000 1.138 110 G CA 0.898 45.976 45.100 -0.037 0.000 0.782 110 G HN 0.318 nan 8.290 nan 0.000 0.535 111 V N 0.552 120.448 119.914 -0.031 0.000 2.169 111 V HA 0.531 4.651 4.120 0.000 0.000 0.271 111 V C 0.893 176.975 176.094 -0.019 0.000 1.372 111 V CA -0.360 61.925 62.300 -0.024 0.000 1.348 111 V CB -0.032 31.776 31.823 -0.025 0.000 1.379 111 V HN 0.324 nan 8.190 nan 0.000 0.491 112 R N 0.781 121.271 120.500 -0.017 0.000 1.521 112 R HA -0.032 4.308 4.340 0.000 0.000 0.029 112 R C 1.442 177.734 176.300 -0.014 0.000 0.821 112 R CA 1.098 57.189 56.100 -0.014 0.000 3.543 112 R CB -0.799 29.492 30.300 -0.014 0.000 0.715 112 R HN 0.464 nan 8.270 nan 0.000 0.582 113 A N 0.587 123.397 122.820 -0.016 0.000 1.838 113 A HA 0.534 4.854 4.320 0.000 0.000 0.215 113 A C 0.980 178.555 177.584 -0.015 0.000 1.273 113 A CA 2.080 54.108 52.037 -0.016 0.000 0.602 113 A CB -0.495 18.494 19.000 -0.018 0.000 0.934 113 A HN 0.692 nan 8.150 nan 0.000 0.461 114 G N -4.481 104.308 108.800 -0.018 0.000 2.343 114 G HA2 0.578 4.538 3.960 0.000 0.000 0.289 114 G HA3 0.578 4.538 3.960 0.000 0.000 0.289 114 G C 0.234 175.122 174.900 -0.022 0.000 1.295 114 G CA 0.315 45.404 45.100 -0.018 0.000 0.869 114 G HN 2.290 nan 8.290 nan 0.000 0.522 115 G N -2.573 106.216 108.800 -0.020 0.000 2.610 115 G HA2 0.447 4.407 3.960 0.000 0.000 0.304 115 G HA3 0.447 4.407 3.960 0.000 0.000 0.304 115 G C -0.753 174.131 174.900 -0.026 0.000 1.309 115 G CA 0.447 45.533 45.100 -0.022 0.000 0.906 115 G HN 1.997 nan 8.290 nan 0.000 0.521 116 V N -0.232 119.663 119.914 -0.031 0.000 2.851 116 V HA 0.617 4.737 4.120 0.000 0.000 0.307 116 V C 0.117 176.178 176.094 -0.056 0.000 1.129 116 V CA -0.746 61.532 62.300 -0.036 0.000 0.932 116 V CB 1.672 33.483 31.823 -0.021 0.000 1.024 116 V HN 1.329 nan 8.190 nan 0.000 0.426 117 L N 3.170 124.345 121.223 -0.079 0.000 2.499 117 L HA 0.320 4.660 4.340 0.000 0.000 0.273 117 L C 0.155 176.964 176.870 -0.101 0.000 1.195 117 L CA 0.940 55.695 54.840 -0.142 0.000 0.882 117 L CB 0.576 42.512 42.059 -0.205 0.000 1.133 117 L HN 0.887 nan 8.230 nan 0.000 0.483 118 Q N 3.317 123.054 119.800 -0.105 0.000 2.357 118 Q HA 0.204 4.544 4.340 0.000 0.000 0.266 118 Q C -0.103 175.909 176.000 0.021 0.000 1.021 118 Q CA -0.409 55.379 55.803 -0.024 0.000 0.784 118 Q CB 0.917 29.650 28.738 -0.007 0.000 1.243 118 Q HN 0.738 nan 8.270 nan 0.000 0.465 119 E N 5.399 125.680 120.200 0.136 0.000 2.651 119 E HA -0.058 4.292 4.350 0.000 0.000 0.236 119 E C 0.440 177.179 176.600 0.231 0.000 1.422 119 E CA -0.115 56.486 56.400 0.336 0.000 1.534 119 E CB -0.153 29.766 29.700 0.365 0.000 1.381 119 E HN 0.697 nan 8.360 nan 0.000 0.435 120 I N 0.841 121.512 120.570 0.168 0.000 2.974 120 I HA -0.285 3.885 4.170 0.000 0.000 0.277 120 I C 0.514 176.759 176.117 0.214 0.000 1.259 120 I CA 1.735 63.123 61.300 0.145 0.000 1.434 120 I CB -1.640 36.437 38.000 0.127 0.000 1.118 120 I HN 0.618 nan 8.210 nan 0.000 0.495 121 H N -0.389 118.738 119.070 0.095 0.000 5.868 121 H HA 0.096 4.652 4.556 0.000 0.000 0.826 121 H C 1.011 176.354 175.328 0.024 0.000 1.897 121 H CA -0.291 55.781 56.048 0.040 0.000 1.413 121 H CB 0.002 29.782 29.762 0.030 0.000 4.351 121 H HN 0.213 nan 8.280 nan 0.000 0.688 122 R N -0.072 120.524 120.500 0.160 0.000 2.362 122 R HA 0.085 4.425 4.340 0.000 0.000 0.204 122 R C -0.923 175.366 176.300 -0.018 0.000 1.088 122 R CA 0.583 56.674 56.100 -0.015 0.000 1.121 122 R CB -0.167 30.078 30.300 -0.092 0.000 0.954 122 R HN 0.140 nan 8.270 nan 0.000 0.478 123 D N 0.991 121.463 120.400 0.120 0.000 2.891 123 D HA 0.294 4.934 4.640 0.000 0.000 0.224 123 D C -0.718 175.631 176.300 0.082 0.000 1.321 123 D CA -0.513 53.538 54.000 0.085 0.000 0.929 123 D CB 1.560 42.414 40.800 0.090 0.000 1.551 123 D HN 0.293 nan 8.370 nan 0.000 0.574 124 I N -0.739 119.848 120.570 0.028 0.000 2.525 124 I HA 0.604 4.774 4.170 0.000 0.000 0.301 124 I C -0.737 175.449 176.117 0.116 0.000 0.992 124 I CA -1.289 60.003 61.300 -0.014 0.000 1.162 124 I CB 1.668 39.631 38.000 -0.061 0.000 1.332 124 I HN 0.193 nan 8.210 nan 0.000 0.458 125 L N 7.489 128.788 121.223 0.127 0.000 2.312 125 L HA 0.433 4.773 4.340 0.000 0.000 0.287 125 L C 0.037 177.018 176.870 0.185 0.000 1.091 125 L CA 0.111 55.148 54.840 0.329 0.000 0.846 125 L CB 0.445 42.721 42.059 0.362 0.000 1.219 125 L HN 0.678 nan 8.230 nan 0.000 0.439 126 V N 2.571 122.585 119.914 0.166 0.000 3.770 126 V HA 0.800 4.920 4.120 0.000 0.000 0.288 126 V C -0.546 175.598 176.094 0.083 0.000 1.291 126 V CA -0.420 61.937 62.300 0.094 0.000 0.948 126 V CB 1.566 33.428 31.823 0.065 0.000 1.269 126 V HN 0.852 nan 8.190 nan 0.000 0.469 127 K N -0.441 119.991 120.400 0.053 0.000 2.597 127 K HA 0.817 5.137 4.320 0.000 0.000 0.282 127 K C -1.731 174.882 176.600 0.021 0.000 0.975 127 K CA -0.461 55.850 56.287 0.041 0.000 0.867 127 K CB 2.186 34.712 32.500 0.043 0.000 1.465 127 K HN 1.745 nan 8.250 nan 0.000 0.417 128 V N 0.351 120.271 119.914 0.011 0.000 3.045 128 V HA 0.274 4.394 4.120 0.000 0.000 0.261 128 V C -1.503 174.584 176.094 -0.013 0.000 1.836 128 V CA -0.042 62.257 62.300 -0.002 0.000 0.950 128 V CB 1.880 33.698 31.823 -0.009 0.000 1.363 128 V HN 1.170 nan 8.190 nan 0.000 0.454 129 S N 4.599 120.290 115.700 -0.016 0.000 2.549 129 S HA 0.336 4.806 4.470 0.000 0.000 0.286 129 S C -1.868 172.710 174.600 -0.037 0.000 1.314 129 S CA 0.056 58.241 58.200 -0.024 0.000 1.062 129 S CB 1.032 64.221 63.200 -0.019 0.000 0.865 129 S HN 0.741 nan 8.310 nan 0.000 0.498 130 P HA -0.127 nan 4.420 nan 0.000 0.224 130 P C 1.165 178.432 177.300 -0.054 0.000 1.142 130 P CA 0.952 64.013 63.100 -0.066 0.000 0.778 130 P CB 0.037 31.686 31.700 -0.086 0.000 0.764 131 R N -0.788 119.688 120.500 -0.041 0.000 2.075 131 R HA -0.037 4.303 4.340 0.000 0.000 0.230 131 R C 0.739 177.016 176.300 -0.038 0.000 1.140 131 R CA 0.878 56.958 56.100 -0.034 0.000 0.928 131 R CB -0.967 29.318 30.300 -0.025 0.000 0.834 131 R HN 0.204 nan 8.270 nan 0.000 0.429 132 N N 2.088 120.766 118.700 -0.037 0.000 2.402 132 N HA 0.042 4.782 4.740 0.000 0.000 0.259 132 N C -0.535 174.943 175.510 -0.054 0.000 1.167 132 N CA 0.359 53.385 53.050 -0.041 0.000 0.949 132 N CB 0.757 39.224 38.487 -0.033 0.000 1.212 132 N HN 0.139 nan 8.380 nan 0.000 0.493 133 I N 4.870 125.399 120.570 -0.068 0.000 2.234 133 I HA 0.175 4.345 4.170 0.000 0.000 0.287 133 I C -1.348 174.707 176.117 -0.104 0.000 1.131 133 I CA -1.747 59.493 61.300 -0.099 0.000 1.335 133 I CB -0.898 37.023 38.000 -0.131 0.000 1.511 133 I HN 0.158 nan 8.210 nan 0.000 0.588 134 P HA 0.192 nan 4.420 nan 0.000 0.278 134 P C -0.069 177.169 177.300 -0.104 0.000 1.270 134 P CA 0.162 63.203 63.100 -0.098 0.000 0.800 134 P CB 1.691 33.345 31.700 -0.077 0.000 1.142 135 E N -1.836 118.274 120.200 -0.150 0.000 2.249 135 E HA 0.237 4.587 4.350 0.000 0.000 0.170 135 E C -0.471 176.041 176.600 -0.146 0.000 0.969 135 E CA -0.678 55.659 56.400 -0.106 0.000 0.844 135 E CB -0.030 29.602 29.700 -0.113 0.000 2.113 135 E HN 0.428 nan 8.360 nan 0.000 0.438 136 F N 1.822 121.766 119.950 -0.010 0.000 2.477 136 F HA 0.086 4.613 4.527 0.000 0.000 0.392 136 F C 0.061 175.834 175.800 -0.044 0.000 1.028 136 F CA -0.360 57.606 58.000 -0.057 0.000 1.069 136 F CB -0.333 38.627 39.000 -0.066 0.000 0.970 136 F HN 0.072 nan 8.300 nan 0.000 0.540 137 I N 4.684 125.266 120.570 0.019 0.000 2.311 137 I HA 0.065 4.235 4.170 0.000 0.000 0.297 137 I C 0.679 176.835 176.117 0.064 0.000 1.131 137 I CA -0.405 60.889 61.300 -0.010 0.000 1.289 137 I CB -0.491 37.497 38.000 -0.020 0.000 1.446 137 I HN 0.716 nan 8.210 nan 0.000 0.524 138 E N 4.189 124.464 120.200 0.125 0.000 2.529 138 E HA 0.078 4.428 4.350 0.000 0.000 0.259 138 E C -0.627 176.032 176.600 0.098 0.000 0.966 138 E CA 0.231 56.719 56.400 0.148 0.000 0.937 138 E CB 1.017 30.817 29.700 0.167 0.000 0.923 138 E HN 0.275 nan 8.360 nan 0.000 0.468 139 V N 3.619 123.608 119.914 0.124 0.000 2.555 139 V HA 0.134 4.254 4.120 0.000 0.000 0.302 139 V C -0.719 175.461 176.094 0.144 0.000 1.038 139 V CA -0.949 61.439 62.300 0.147 0.000 0.887 139 V CB 2.017 33.996 31.823 0.260 0.000 0.991 139 V HN 0.614 nan 8.190 nan 0.000 0.434 140 D N 3.428 123.883 120.400 0.092 0.000 2.249 140 D HA 0.594 5.234 4.640 0.000 0.000 0.246 140 D C -0.522 175.800 176.300 0.037 0.000 1.114 140 D CA -0.276 53.761 54.000 0.062 0.000 0.854 140 D CB 1.771 42.593 40.800 0.037 0.000 1.132 140 D HN 0.265 nan 8.370 nan 0.000 0.461 141 V N 1.212 121.140 119.914 0.023 0.000 3.078 141 V HA 0.732 4.852 4.120 0.000 0.000 0.311 141 V C 0.439 176.521 176.094 -0.020 0.000 1.138 141 V CA -0.101 62.185 62.300 -0.023 0.000 1.007 141 V CB 1.715 33.499 31.823 -0.064 0.000 1.045 141 V HN 0.928 nan 8.190 nan 0.000 0.432 142 S N 1.360 117.039 115.700 -0.035 0.000 7.321 142 S HA -0.035 4.435 4.470 0.000 0.000 0.042 142 S C 1.367 175.948 174.600 -0.032 0.000 1.498 142 S CA 0.406 58.590 58.200 -0.028 0.000 1.011 142 S CB -0.967 62.224 63.200 -0.014 0.000 1.006 142 S HN 1.848 nan 8.310 nan 0.000 0.538 143 G N 3.013 111.796 108.800 -0.029 0.000 3.356 143 G HA2 0.464 4.424 3.960 0.000 0.000 0.239 143 G HA3 0.464 4.424 3.960 0.000 0.000 0.239 143 G C -0.251 174.626 174.900 -0.040 0.000 1.252 143 G CA 0.292 45.374 45.100 -0.029 0.000 1.611 143 G HN 0.441 nan 8.290 nan 0.000 0.580 144 L N 0.172 121.366 121.223 -0.047 0.000 2.381 144 L HA 0.631 4.971 4.340 0.000 0.000 0.274 144 L C -0.795 176.043 176.870 -0.053 0.000 0.988 144 L CA -1.102 53.704 54.840 -0.058 0.000 0.824 144 L CB 1.784 43.795 42.059 -0.080 0.000 1.263 144 L HN 0.105 nan 8.230 nan 0.000 0.410 145 E N 3.054 123.226 120.200 -0.047 0.000 2.292 145 E HA 0.422 4.772 4.350 0.000 0.000 0.272 145 E C -0.137 176.440 176.600 -0.038 0.000 0.881 145 E CA -0.761 55.615 56.400 -0.040 0.000 0.754 145 E CB 1.667 31.349 29.700 -0.031 0.000 1.201 145 E HN 0.435 nan 8.360 nan 0.000 0.425 146 I N 2.954 123.502 120.570 -0.036 0.000 3.618 146 I HA 0.062 4.232 4.170 0.000 0.000 0.306 146 I C 0.495 176.596 176.117 -0.027 0.000 1.210 146 I CA 1.561 62.842 61.300 -0.031 0.000 1.676 146 I CB -1.982 36.003 38.000 -0.024 0.000 1.367 146 I HN 0.610 nan 8.210 nan 0.000 0.479 147 G N 5.629 114.412 108.800 -0.029 0.000 2.667 147 G HA2 0.115 4.075 3.960 0.000 0.000 0.081 147 G HA3 0.115 4.075 3.960 0.000 0.000 0.081 147 G C -0.387 174.497 174.900 -0.027 0.000 1.105 147 G CA 0.292 45.377 45.100 -0.024 0.000 1.326 147 G HN 0.623 nan 8.290 nan 0.000 0.603 148 D N 0.693 121.073 120.400 -0.033 0.000 2.080 148 D HA 0.521 5.161 4.640 0.000 0.000 0.267 148 D C 0.933 177.196 176.300 -0.061 0.000 1.165 148 D CA 1.046 55.022 54.000 -0.040 0.000 0.982 148 D CB -0.202 40.569 40.800 -0.048 0.000 1.172 148 D HN 1.336 nan 8.370 nan 0.000 0.503 149 S N -2.661 112.979 115.700 -0.100 0.000 2.654 149 S HA 0.496 4.966 4.470 0.000 0.000 0.267 149 S C -1.515 172.943 174.600 -0.236 0.000 1.151 149 S CA -0.908 57.214 58.200 -0.131 0.000 0.873 149 S CB -0.179 62.967 63.200 -0.089 0.000 1.181 149 S HN 0.958 nan 8.310 nan 0.000 0.489 150 L N -0.487 120.589 121.223 -0.243 0.000 2.388 150 L HA 0.981 5.321 4.340 0.000 0.000 0.264 150 L C -0.263 176.460 176.870 -0.245 0.000 0.998 150 L CA -1.105 53.543 54.840 -0.320 0.000 0.817 150 L CB 1.662 43.632 42.059 -0.148 0.000 1.338 150 L HN 1.126 nan 8.230 nan 0.000 0.414 151 H N 1.628 120.697 119.070 -0.002 0.000 5.336 151 H HA 0.796 5.352 4.556 0.000 0.000 0.097 151 H C 0.924 176.243 175.328 -0.015 0.000 1.317 151 H CA 0.109 56.152 56.048 -0.008 0.000 0.237 151 H CB -0.882 28.877 29.762 -0.005 0.000 1.687 151 H HN 0.959 nan 8.280 nan 0.000 0.126 152 A N 0.286 123.294 122.820 0.314 0.000 5.627 152 A HA -0.261 4.059 4.320 0.000 0.000 0.369 152 A C 1.229 178.849 177.584 0.060 0.000 1.714 152 A CA 2.613 54.728 52.037 0.129 0.000 0.923 152 A CB -1.845 17.242 19.000 0.145 0.000 1.418 152 A HN 1.216 nan 8.150 nan 0.000 0.451 153 S N 0.389 116.114 115.700 0.041 0.000 2.558 153 S HA 0.398 4.868 4.470 0.000 0.000 0.238 153 S C -0.913 173.700 174.600 0.022 0.000 1.183 153 S CA 0.284 58.495 58.200 0.020 0.000 1.185 153 S CB -0.606 62.601 63.200 0.011 0.000 1.003 153 S HN 0.498 nan 8.310 nan 0.000 0.478 154 D N 3.545 123.962 120.400 0.028 0.000 2.508 154 D HA 0.386 5.026 4.640 0.000 0.000 0.224 154 D C 0.221 176.533 176.300 0.020 0.000 1.171 154 D CA 0.131 54.143 54.000 0.021 0.000 1.006 154 D CB -0.109 40.701 40.800 0.017 0.000 1.073 154 D HN 0.639 nan 8.370 nan 0.000 0.513 155 L N -2.878 118.355 121.223 0.017 0.000 2.775 155 L HA 0.458 4.798 4.340 0.000 0.000 0.263 155 L C -0.514 176.363 176.870 0.011 0.000 1.017 155 L CA -1.433 53.417 54.840 0.018 0.000 0.891 155 L CB 2.019 44.090 42.059 0.020 0.000 1.482 155 L HN -0.231 nan 8.230 nan 0.000 0.410 156 K N 2.102 122.509 120.400 0.010 0.000 2.245 156 K HA 0.336 4.656 4.320 0.000 0.000 0.281 156 K C -1.041 175.554 176.600 -0.008 0.000 1.079 156 K CA -0.218 56.070 56.287 0.001 0.000 1.000 156 K CB -0.138 32.363 32.500 0.002 0.000 1.038 156 K HN 0.569 nan 8.250 nan 0.000 0.430 157 L N 7.556 128.775 121.223 -0.007 0.000 2.282 157 L HA 0.264 4.604 4.340 0.000 0.000 0.287 157 L C -1.820 175.040 176.870 -0.017 0.000 1.075 157 L CA -2.183 52.651 54.840 -0.010 0.000 0.839 157 L CB 0.386 42.443 42.059 -0.004 0.000 1.219 157 L HN 0.479 nan 8.230 nan 0.000 0.434 158 P HA -0.074 nan 4.420 nan 0.000 0.275 158 P C -2.193 175.093 177.300 -0.023 0.000 1.239 158 P CA -0.609 62.471 63.100 -0.033 0.000 0.820 158 P CB -0.238 31.432 31.700 -0.050 0.000 0.909 159 P HA 0.033 nan 4.420 nan 0.000 0.234 159 P C 0.549 177.840 177.300 -0.015 0.000 1.457 159 P CA 1.502 64.592 63.100 -0.017 0.000 0.891 159 P CB -0.871 30.818 31.700 -0.018 0.000 1.734 160 G N -2.322 106.471 108.800 -0.012 0.000 2.870 160 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 160 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 160 G C -0.134 174.762 174.900 -0.007 0.000 0.973 160 G CA -0.547 44.548 45.100 -0.009 0.000 0.807 160 G HN 0.230 nan 8.290 nan 0.000 0.573 161 V N 2.383 122.292 119.914 -0.008 0.000 2.583 161 V HA 0.537 4.657 4.120 0.000 0.000 0.287 161 V C 0.363 176.460 176.094 0.004 0.000 1.051 161 V CA 0.270 62.569 62.300 -0.003 0.000 1.010 161 V CB 1.443 33.262 31.823 -0.007 0.000 0.988 161 V HN 0.484 nan 8.190 nan 0.000 0.478 162 E N 5.481 125.687 120.200 0.011 0.000 3.666 162 E HA 0.284 4.634 4.350 0.000 0.000 0.230 162 E C -0.149 176.464 176.600 0.021 0.000 1.235 162 E CA -0.690 55.719 56.400 0.014 0.000 1.096 162 E CB 1.050 30.758 29.700 0.013 0.000 1.287 162 E HN 0.725 nan 8.360 nan 0.000 0.406 163 L N 0.318 121.554 121.223 0.021 0.000 3.155 163 L HA -0.136 4.204 4.340 0.000 0.000 0.368 163 L C -0.040 176.851 176.870 0.034 0.000 1.206 163 L CA 1.154 56.010 54.840 0.028 0.000 0.807 163 L CB 0.468 42.536 42.059 0.015 0.000 1.097 163 L HN 0.477 nan 8.230 nan 0.000 0.623 164 A N 4.325 127.175 122.820 0.050 0.000 2.676 164 A HA 0.560 4.880 4.320 0.000 0.000 0.297 164 A C 0.683 178.302 177.584 0.058 0.000 1.132 164 A CA 0.030 52.100 52.037 0.055 0.000 0.972 164 A CB 0.164 19.207 19.000 0.072 0.000 1.197 164 A HN 0.648 nan 8.150 nan 0.000 0.524 165 V N -0.700 119.237 119.914 0.039 0.000 3.613 165 V HA 0.111 4.231 4.120 0.000 0.000 0.181 165 V C 2.003 178.108 176.094 0.019 0.000 1.225 165 V CA 1.414 63.732 62.300 0.031 0.000 1.450 165 V CB -0.007 31.816 31.823 0.000 0.000 1.447 165 V HN 0.469 nan 8.190 nan 0.000 0.460 166 S N 0.207 115.908 115.700 0.002 0.000 2.783 166 S HA 0.270 4.740 4.470 0.000 0.000 0.205 166 S C -1.795 172.804 174.600 -0.003 0.000 0.910 166 S CA 0.034 58.231 58.200 -0.004 0.000 0.861 166 S CB -1.139 62.048 63.200 -0.021 0.000 0.830 166 S HN 0.645 nan 8.310 nan 0.000 0.630 167 P HA 0.635 nan 4.420 nan 0.000 0.279 167 P C -0.298 176.978 177.300 -0.039 0.000 1.252 167 P CA 0.252 63.343 63.100 -0.015 0.000 0.811 167 P CB 1.800 33.503 31.700 0.004 0.000 1.035 168 E N -0.634 119.518 120.200 -0.081 0.000 1.187 168 E HA -0.080 4.270 4.350 0.000 0.000 0.210 168 E C -0.221 176.203 176.600 -0.294 0.000 1.048 168 E CA 0.220 56.502 56.400 -0.198 0.000 0.985 168 E CB -1.267 28.353 29.700 -0.133 0.000 4.809 168 E HN 0.460 nan 8.360 nan 0.000 0.633 169 E N 1.648 121.771 120.200 -0.128 0.000 2.585 169 E HA 0.071 4.421 4.350 0.000 0.000 0.252 169 E C -0.721 175.869 176.600 -0.017 0.000 0.981 169 E CA 0.810 57.176 56.400 -0.056 0.000 0.943 169 E CB 0.456 30.165 29.700 0.014 0.000 0.923 169 E HN 0.119 nan 8.360 nan 0.000 0.486 170 T N 7.107 121.677 114.554 0.026 0.000 2.833 170 T HA 0.006 4.356 4.350 0.000 0.000 0.254 170 T C 1.464 176.267 174.700 0.171 0.000 0.972 170 T CA 0.455 62.669 62.100 0.191 0.000 1.246 170 T CB -0.536 68.443 68.868 0.185 0.000 0.949 170 T HN 0.622 nan 8.240 nan 0.000 0.567 171 I N 2.161 122.818 120.570 0.145 0.000 2.163 171 I HA 0.155 4.325 4.170 0.000 0.000 0.243 171 I C 0.812 177.030 176.117 0.168 0.000 1.085 171 I CA 1.095 62.451 61.300 0.093 0.000 1.347 171 I CB -0.179 37.850 38.000 0.048 0.000 1.044 171 I HN 0.574 nan 8.210 nan 0.000 0.408 172 A N -0.480 122.410 122.820 0.115 0.000 2.605 172 A HA 0.901 5.221 4.320 0.000 0.000 0.294 172 A C -1.091 176.480 177.584 -0.022 0.000 1.062 172 A CA -0.204 51.868 52.037 0.058 0.000 0.682 172 A CB 0.535 19.545 19.000 0.017 0.000 1.278 172 A HN 1.011 nan 8.150 nan 0.000 0.410 173 A N 0.083 122.877 122.820 -0.044 0.000 2.594 173 A HA 0.783 5.103 4.320 0.000 0.000 0.291 173 A C -1.392 176.148 177.584 -0.073 0.000 1.105 173 A CA -0.473 51.529 52.037 -0.057 0.000 0.694 173 A CB 1.223 20.213 19.000 -0.016 0.000 1.291 173 A HN 1.656 nan 8.150 nan 0.000 0.410 174 V N 1.232 121.103 119.914 -0.072 0.000 2.435 174 V HA 0.637 4.757 4.120 0.000 0.000 0.290 174 V C 0.059 176.129 176.094 -0.041 0.000 1.030 174 V CA -0.172 62.088 62.300 -0.066 0.000 0.881 174 V CB 1.251 33.029 31.823 -0.075 0.000 0.983 174 V HN 1.350 nan 8.190 nan 0.000 0.445 175 V N 3.336 123.231 119.914 -0.032 0.000 3.001 175 V HA 0.758 4.878 4.120 0.000 0.000 0.314 175 V C -2.867 173.216 176.094 -0.018 0.000 1.099 175 V CA -3.071 59.217 62.300 -0.020 0.000 0.989 175 V CB 2.023 33.838 31.823 -0.012 0.000 1.040 175 V HN 0.663 nan 8.190 nan 0.000 0.434 176 P HA 0.277 nan 4.420 nan 0.000 0.262 176 P C -2.569 174.725 177.300 -0.010 0.000 1.182 176 P CA -0.098 62.995 63.100 -0.011 0.000 0.761 176 P CB -0.382 31.313 31.700 -0.008 0.000 0.795 177 P HA 0.163 nan 4.420 nan 0.000 0.272 177 P C -0.361 176.935 177.300 -0.005 0.000 1.240 177 P CA -0.118 62.977 63.100 -0.008 0.000 0.791 177 P CB 0.478 32.172 31.700 -0.008 0.000 0.978 178 E N 0.906 121.104 120.200 -0.004 0.000 2.316 178 E HA 0.130 4.480 4.350 0.000 0.000 0.275 178 E C -0.557 176.042 176.600 -0.002 0.000 1.029 178 E CA 0.421 56.820 56.400 -0.002 0.000 0.871 178 E CB 0.044 29.744 29.700 -0.001 0.000 1.022 178 E HN 0.198 nan 8.360 nan 0.000 0.418 179 D N 4.076 124.475 120.400 -0.002 0.000 2.462 179 D HA 0.097 4.737 4.640 0.000 0.000 0.245 179 D C 0.978 177.277 176.300 -0.002 0.000 1.122 179 D CA -0.405 53.594 54.000 -0.002 0.000 0.864 179 D CB 1.253 42.051 40.800 -0.003 0.000 1.098 179 D HN 0.272 nan 8.370 nan 0.000 0.541 180 V N 3.721 123.634 119.914 -0.001 0.000 2.241 180 V HA -0.293 3.827 4.120 0.000 0.000 0.256 180 V C 0.990 177.083 176.094 -0.001 0.000 1.060 180 V CA 1.802 64.101 62.300 -0.001 0.000 1.065 180 V CB -0.354 31.469 31.823 -0.001 0.000 0.685 180 V HN 0.629 nan 8.190 nan 0.000 0.467 181 E N 1.335 121.535 120.200 -0.001 0.000 1.833 181 E HA 0.241 4.591 4.350 0.000 0.000 0.258 181 E C -0.204 176.395 176.600 -0.001 0.000 1.257 181 E CA 0.268 56.668 56.400 -0.001 0.000 1.003 181 E CB -0.055 29.645 29.700 -0.001 0.000 1.068 181 E HN 0.463 nan 8.360 nan 0.000 0.422 182 K N 2.593 122.993 120.400 -0.001 0.000 2.575 182 K HA 0.407 4.727 4.320 0.000 0.000 0.255 182 K C -1.369 175.231 176.600 -0.000 0.000 0.953 182 K CA -0.404 55.882 56.287 -0.001 0.000 0.840 182 K CB 1.378 33.878 32.500 -0.001 0.000 1.303 182 K HN 0.218 nan 8.250 nan 0.000 0.438 183 L N 1.829 123.052 121.223 -0.000 0.000 2.505 183 L HA 0.534 4.874 4.340 0.000 0.000 0.266 183 L C 0.078 176.948 176.870 0.000 0.000 0.954 183 L CA -0.438 54.402 54.840 0.000 0.000 0.852 183 L CB 2.050 44.109 42.059 0.000 0.000 1.282 183 L HN 0.859 nan 8.230 nan 0.000 0.403 184 A N 1.441 124.261 122.820 0.000 0.000 2.138 184 A HA 0.102 4.422 4.320 0.000 0.000 0.203 184 A C 1.537 179.121 177.584 0.000 0.000 1.286 184 A CA 0.389 52.426 52.037 0.000 0.000 0.929 184 A CB 0.215 19.215 19.000 0.000 0.000 0.975 184 A HN 0.863 nan 8.150 nan 0.000 0.480 185 E N 1.444 121.644 120.200 0.001 0.000 2.081 185 E HA -0.286 4.064 4.350 0.000 0.000 0.235 185 E C 0.124 176.724 176.600 0.001 0.000 1.043 185 E CA 1.935 58.335 56.400 0.001 0.000 0.924 185 E CB -0.445 29.255 29.700 0.001 0.000 0.821 185 E HN 0.576 nan 8.360 nan 0.000 0.517 186 E N 0.696 120.896 120.200 0.000 0.000 3.007 186 E HA 0.060 4.410 4.350 0.000 0.000 0.222 186 E C -0.438 176.162 176.600 0.000 0.000 1.076 186 E CA 0.792 57.193 56.400 0.000 0.000 0.891 186 E CB -0.784 28.916 29.700 0.000 0.000 1.012 186 E HN 0.502 nan 8.360 nan 0.000 0.477 187 A N 0.000 122.820 122.820 0.000 0.000 2.254 187 A HA 0.000 4.320 4.320 0.000 0.000 0.244 187 A CA 0.000 nan 52.037 nan 0.000 0.836 187 A CB 0.000 19.000 19.000 0.000 0.000 0.831 187 A HN 0.000 nan 8.150 nan 0.000 0.486