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 3kiy_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 LAEE 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 0.000 175.870 175.900 -0.050 0.000 1.272 3 Y CA 0.000 58.075 58.100 -0.042 0.000 1.940 3 Y CB 0.000 38.434 38.460 -0.044 0.000 1.050 4 R N 3.168 123.759 120.500 0.152 0.000 2.670 4 R HA 0.725 5.065 4.340 -0.000 0.000 0.289 4 R C -1.533 174.776 176.300 0.014 0.000 0.965 4 R CA -1.092 55.036 56.100 0.048 0.000 0.899 4 R CB 2.431 32.750 30.300 0.031 0.000 1.173 4 R HN 0.766 nan 8.270 nan 0.000 0.456 5 L N 2.155 123.365 121.223 -0.021 0.000 2.849 5 L HA 0.212 4.552 4.340 -0.000 0.000 0.256 5 L C -1.050 175.789 176.870 -0.051 0.000 0.951 5 L CA -0.758 54.072 54.840 -0.016 0.000 1.003 5 L CB 1.569 43.620 42.059 -0.013 0.000 1.408 5 L HN 0.399 nan 8.230 nan 0.000 0.463 6 K N 3.232 123.627 120.400 -0.009 0.000 2.453 6 K HA 0.483 4.803 4.320 -0.000 0.000 0.280 6 K C -0.141 176.447 176.600 -0.020 0.000 1.045 6 K CA 0.630 56.888 56.287 -0.048 0.000 1.059 6 K CB 0.945 33.472 32.500 0.045 0.000 0.901 6 K HN 0.540 nan 8.250 nan 0.000 0.475 7 A N 3.937 126.623 122.820 -0.224 0.000 2.288 7 A HA 0.752 5.072 4.320 -0.000 0.000 0.328 7 A C -1.344 175.999 177.584 -0.402 0.000 1.123 7 A CA -0.489 51.422 52.037 -0.209 0.000 0.861 7 A CB 0.516 19.305 19.000 -0.353 0.000 1.272 7 A HN 0.638 nan 8.150 nan 0.000 0.490 8 Y N -2.124 117.843 120.300 -0.556 0.000 2.677 8 Y HA 0.478 5.028 4.550 -0.000 0.000 0.334 8 Y C -1.139 174.478 175.900 -0.473 0.000 1.154 8 Y CA -0.966 56.776 58.100 -0.597 0.000 1.070 8 Y CB 1.322 39.250 38.460 -0.887 0.000 1.294 8 Y HN 0.595 nan 8.280 nan 0.000 0.475 9 Y N 1.275 121.665 120.300 0.150 0.000 2.342 9 Y HA 0.417 4.967 4.550 -0.000 0.000 0.338 9 Y C 0.399 176.531 175.900 0.388 0.000 0.965 9 Y CA -0.799 57.434 58.100 0.222 0.000 1.159 9 Y CB 1.202 39.743 38.460 0.135 0.000 1.157 9 Y HN 0.261 nan 8.280 nan 0.000 0.486 10 R N 2.389 123.253 120.500 0.607 0.000 2.357 10 R HA 0.105 4.445 4.340 -0.000 0.000 0.296 10 R C -0.006 176.438 176.300 0.239 0.000 1.052 10 R CA -0.173 56.166 56.100 0.399 0.000 0.988 10 R CB 1.106 31.606 30.300 0.332 0.000 1.025 10 R HN 0.792 nan 8.270 nan 0.000 0.469 11 E N 1.324 121.608 120.200 0.139 0.000 2.140 11 E HA 0.135 4.485 4.350 -0.000 0.000 0.191 11 E C 0.908 177.543 176.600 0.058 0.000 0.973 11 E CA 1.240 57.690 56.400 0.084 0.000 0.829 11 E CB 0.496 30.231 29.700 0.058 0.000 0.781 11 E HN 0.954 nan 8.360 nan 0.000 0.466 12 G N -0.354 108.474 108.800 0.047 0.000 3.987 12 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.220 12 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.220 12 G C -0.605 174.300 174.900 0.007 0.000 0.871 12 G CA -0.591 44.528 45.100 0.032 0.000 0.881 12 G HN 0.022 nan 8.290 nan 0.000 0.674 13 E N 1.677 121.871 120.200 -0.010 0.000 2.739 13 E HA -0.069 4.281 4.350 -0.000 0.000 0.278 13 E C 0.194 176.768 176.600 -0.043 0.000 0.978 13 E CA 0.476 56.853 56.400 -0.039 0.000 0.978 13 E CB 0.409 30.061 29.700 -0.080 0.000 0.982 13 E HN 0.461 nan 8.360 nan 0.000 0.469 14 K N 4.307 124.681 120.400 -0.043 0.000 2.264 14 K HA -0.072 4.248 4.320 -0.000 0.000 0.262 14 K C -1.299 175.272 176.600 -0.048 0.000 1.247 14 K CA -0.439 55.825 56.287 -0.039 0.000 1.248 14 K CB -0.069 32.408 32.500 -0.038 0.000 0.825 14 K HN 0.354 nan 8.250 nan 0.000 0.468 15 P HA -0.244 nan 4.420 nan 0.000 0.217 15 P C 0.709 177.985 177.300 -0.039 0.000 1.148 15 P CA 1.372 64.455 63.100 -0.029 0.000 0.834 15 P CB 0.213 31.916 31.700 0.005 0.000 0.783 16 S N 0.269 115.948 115.700 -0.035 0.000 2.383 16 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 16 S C 2.240 176.814 174.600 -0.044 0.000 1.030 16 S CA 1.511 59.690 58.200 -0.036 0.000 1.002 16 S CB -0.913 62.269 63.200 -0.031 0.000 0.829 16 S HN 0.276 nan 8.310 nan 0.000 0.467 17 A N 1.556 124.344 122.820 -0.053 0.000 1.840 17 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 17 A C 2.041 179.578 177.584 -0.079 0.000 1.198 17 A CA 1.038 53.038 52.037 -0.061 0.000 0.608 17 A CB -0.817 18.143 19.000 -0.066 0.000 0.839 17 A HN 0.337 nan 8.150 nan 0.000 0.443 18 L N 0.199 121.355 121.223 -0.112 0.000 2.010 18 L HA -0.282 4.058 4.340 -0.000 0.000 0.219 18 L C 2.663 179.483 176.870 -0.085 0.000 1.077 18 L CA 2.372 57.123 54.840 -0.148 0.000 0.773 18 L CB -0.953 40.991 42.059 -0.193 0.000 0.892 18 L HN 0.383 nan 8.230 nan 0.000 0.436 19 R N -0.182 120.280 120.500 -0.063 0.000 2.112 19 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 19 R C 1.778 178.053 176.300 -0.042 0.000 1.137 19 R CA 1.826 57.897 56.100 -0.048 0.000 0.944 19 R CB -0.689 29.585 30.300 -0.043 0.000 0.857 19 R HN 0.486 nan 8.270 nan 0.000 0.435 20 R N 0.594 121.069 120.500 -0.042 0.000 2.535 20 R HA 0.196 4.536 4.340 -0.000 0.000 0.233 20 R C 0.754 177.033 176.300 -0.034 0.000 1.202 20 R CA 0.777 56.856 56.100 -0.034 0.000 1.205 20 R CB 0.380 30.661 30.300 -0.031 0.000 1.153 20 R HN 0.184 nan 8.270 nan 0.000 0.512 21 A N -0.193 122.603 122.820 -0.040 0.000 2.427 21 A HA 0.456 4.776 4.320 -0.000 0.000 0.225 21 A C 1.417 178.986 177.584 -0.025 0.000 1.257 21 A CA 0.312 52.325 52.037 -0.039 0.000 0.985 21 A CB 0.708 19.669 19.000 -0.065 0.000 1.136 21 A HN 0.479 nan 8.150 nan 0.000 0.538 22 G N 0.072 108.859 108.800 -0.022 0.000 2.284 22 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 22 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 22 G C 0.149 175.050 174.900 0.003 0.000 1.009 22 G CA 0.031 45.126 45.100 -0.008 0.000 0.625 22 G HN 0.419 nan 8.290 nan 0.000 0.501 23 K N 0.969 121.377 120.400 0.013 0.000 2.412 23 K HA 0.371 4.691 4.320 -0.000 0.000 0.281 23 K C -0.089 176.534 176.600 0.040 0.000 1.027 23 K CA -0.237 56.103 56.287 0.088 0.000 0.989 23 K CB 1.820 34.370 32.500 0.083 0.000 0.935 23 K HN 0.415 nan 8.250 nan 0.000 0.475 24 L N 5.618 126.867 121.223 0.043 0.000 2.321 24 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 24 L C -2.189 174.660 176.870 -0.036 0.000 1.050 24 L CA -2.111 52.686 54.840 -0.073 0.000 0.893 24 L CB 1.261 43.166 42.059 -0.257 0.000 1.272 24 L HN 0.325 nan 8.230 nan 0.000 0.435 25 P HA 0.149 nan 4.420 nan 0.000 0.264 25 P C -0.272 176.915 177.300 -0.189 0.000 1.183 25 P CA 0.354 63.484 63.100 0.050 0.000 0.763 25 P CB 1.018 32.781 31.700 0.105 0.000 0.807 26 G N 0.409 109.070 108.800 -0.231 0.000 2.550 26 G HA2 0.482 4.442 3.960 -0.000 0.000 0.293 26 G HA3 0.482 4.442 3.960 -0.000 0.000 0.293 26 G C -2.010 172.865 174.900 -0.042 0.000 1.402 26 G CA -0.436 44.184 45.100 -0.801 0.000 0.784 26 G HN 0.521 nan 8.290 nan 0.000 0.482 27 V N 1.039 121.022 119.914 0.114 0.000 2.686 27 V HA 0.742 4.862 4.120 -0.000 0.000 0.306 27 V C -0.275 176.091 176.094 0.454 0.000 1.065 27 V CA -0.905 61.615 62.300 0.366 0.000 0.894 27 V CB 1.689 33.759 31.823 0.412 0.000 1.004 27 V HN 1.027 nan 8.190 nan 0.000 0.424 28 M N 7.675 127.530 119.600 0.426 0.000 2.180 28 M HA 0.792 5.272 4.480 -0.000 0.000 0.350 28 M C -1.088 175.431 176.300 0.366 0.000 1.125 28 M CA -0.216 55.297 55.300 0.356 0.000 1.031 28 M CB 1.329 34.081 32.600 0.255 0.000 1.623 28 M HN 0.790 nan 8.290 nan 0.000 0.451 29 Y N 0.758 121.182 120.300 0.207 0.000 2.788 29 Y HA 0.809 5.359 4.550 -0.000 0.000 0.335 29 Y C -1.637 174.362 175.900 0.166 0.000 1.287 29 Y CA -1.105 57.086 58.100 0.152 0.000 1.068 29 Y CB 1.113 39.624 38.460 0.085 0.000 1.340 29 Y HN 0.981 nan 8.280 nan 0.000 0.449 30 N N -0.589 118.320 118.700 0.349 0.000 3.413 30 N HA 0.104 4.844 4.740 -0.000 0.000 0.273 30 N C -0.370 175.255 175.510 0.192 0.000 1.458 30 N CA -0.580 52.638 53.050 0.281 0.000 0.860 30 N CB 0.781 39.523 38.487 0.425 0.000 1.556 30 N HN 0.892 nan 8.380 nan 0.000 0.475 31 R N -0.941 119.593 120.500 0.058 0.000 2.388 31 R HA -0.079 4.261 4.340 -0.000 0.000 0.233 31 R C 0.237 176.322 176.300 -0.359 0.000 1.156 31 R CA 1.665 57.650 56.100 -0.191 0.000 1.036 31 R CB -0.734 29.363 30.300 -0.339 0.000 0.847 31 R HN 0.542 nan 8.270 nan 0.000 0.483 32 H N -1.739 117.422 119.070 0.153 0.000 3.734 32 H HA 0.270 4.826 4.556 -0.000 0.000 0.253 32 H C -0.246 175.155 175.328 0.121 0.000 1.072 32 H CA -0.394 55.723 56.048 0.115 0.000 1.147 32 H CB 0.459 30.279 29.762 0.095 0.000 1.495 32 H HN 0.071 nan 8.280 nan 0.000 0.588 33 L N 1.261 122.634 121.223 0.250 0.000 2.279 33 L HA 0.538 4.878 4.340 -0.000 0.000 0.262 33 L C -0.610 176.410 176.870 0.251 0.000 1.019 33 L CA -0.490 54.484 54.840 0.223 0.000 0.823 33 L CB 1.927 44.116 42.059 0.217 0.000 1.358 33 L HN 0.096 nan 8.230 nan 0.000 0.432 34 N N 2.030 120.865 118.700 0.225 0.000 3.321 34 N HA 0.209 4.949 4.740 -0.000 0.000 0.217 34 N C -1.860 173.765 175.510 0.192 0.000 1.405 34 N CA -0.403 52.786 53.050 0.232 0.000 0.799 34 N CB 0.797 39.355 38.487 0.118 0.000 1.619 34 N HN 0.461 nan 8.380 nan 0.000 0.648 35 R N 1.760 122.414 120.500 0.255 0.000 2.621 35 R HA 0.327 4.667 4.340 -0.000 0.000 0.292 35 R C -0.205 176.282 176.300 0.311 0.000 0.969 35 R CA -0.654 55.597 56.100 0.251 0.000 0.887 35 R CB 1.586 32.075 30.300 0.315 0.000 1.180 35 R HN 0.481 nan 8.270 nan 0.000 0.450 36 K N 1.374 121.933 120.400 0.264 0.000 2.378 36 K HA 0.265 4.585 4.320 -0.000 0.000 0.288 36 K C 0.620 177.459 176.600 0.398 0.000 1.057 36 K CA -0.470 55.990 56.287 0.289 0.000 0.971 36 K CB 0.488 33.115 32.500 0.213 0.000 0.975 36 K HN 0.356 nan 8.250 nan 0.000 0.475 37 V N 0.969 121.095 119.914 0.353 0.000 3.240 37 V HA 0.717 4.837 4.120 -0.000 0.000 0.306 37 V C -1.420 174.883 176.094 0.349 0.000 1.227 37 V CA -0.970 61.515 62.300 0.308 0.000 1.047 37 V CB 1.164 33.092 31.823 0.175 0.000 1.203 37 V HN 0.960 nan 8.190 nan 0.000 0.471 38 Y N 0.728 121.114 120.300 0.143 0.000 2.237 38 Y HA 0.677 5.227 4.550 -0.000 0.000 0.316 38 Y C -1.207 174.750 175.900 0.095 0.000 1.236 38 Y CA -0.732 57.424 58.100 0.092 0.000 1.257 38 Y CB 0.164 38.662 38.460 0.063 0.000 1.272 38 Y HN 1.083 nan 8.280 nan 0.000 0.394 39 V N 0.749 120.726 119.914 0.105 0.000 2.834 39 V HA 0.676 4.796 4.120 -0.000 0.000 0.313 39 V C 0.108 176.244 176.094 0.069 0.000 1.060 39 V CA -0.345 61.990 62.300 0.058 0.000 0.989 39 V CB 1.819 33.792 31.823 0.251 0.000 1.041 39 V HN 0.929 nan 8.190 nan 0.000 0.459 40 D N 1.341 121.758 120.400 0.029 0.000 2.361 40 D HA 0.139 4.779 4.640 -0.000 0.000 0.239 40 D C 0.589 176.950 176.300 0.102 0.000 1.200 40 D CA 0.112 54.137 54.000 0.042 0.000 0.915 40 D CB 1.117 41.923 40.800 0.009 0.000 1.170 40 D HN 0.623 nan 8.370 nan 0.000 0.444 41 L N 2.774 124.036 121.223 0.064 0.000 2.115 41 L HA -0.021 4.319 4.340 -0.000 0.000 0.200 41 L C 2.450 179.401 176.870 0.135 0.000 1.094 41 L CA 0.482 55.364 54.840 0.070 0.000 0.769 41 L CB -0.603 41.458 42.059 0.004 0.000 0.931 41 L HN 0.512 nan 8.230 nan 0.000 0.455 42 V N 1.187 121.151 119.914 0.083 0.000 2.353 42 V HA -0.386 3.734 4.120 -0.000 0.000 0.260 42 V C 2.134 178.288 176.094 0.100 0.000 1.091 42 V CA 2.858 65.205 62.300 0.078 0.000 1.088 42 V CB -0.437 31.416 31.823 0.050 0.000 0.672 42 V HN 0.810 nan 8.190 nan 0.000 0.455 43 E N -2.007 118.266 120.200 0.121 0.000 2.460 43 E HA -0.030 4.320 4.350 -0.000 0.000 0.200 43 E C 1.914 178.602 176.600 0.146 0.000 1.011 43 E CA 0.471 56.937 56.400 0.111 0.000 0.912 43 E CB -0.396 29.356 29.700 0.087 0.000 0.953 43 E HN 0.632 nan 8.360 nan 0.000 0.494 44 F N 2.352 122.340 119.950 0.063 0.000 2.163 44 F HA -0.028 4.499 4.527 -0.000 0.000 0.297 44 F C 1.683 177.545 175.800 0.103 0.000 1.094 44 F CA 1.544 59.605 58.000 0.101 0.000 1.290 44 F CB -0.177 38.891 39.000 0.114 0.000 1.017 44 F HN -0.021 nan 8.300 nan 0.000 0.483 45 D N 0.879 121.505 120.400 0.377 0.000 2.137 45 D HA -0.283 4.357 4.640 -0.000 0.000 0.193 45 D C 2.260 178.604 176.300 0.074 0.000 0.993 45 D CA 2.156 56.299 54.000 0.239 0.000 0.846 45 D CB -0.509 40.389 40.800 0.164 0.000 0.990 45 D HN 0.286 nan 8.370 nan 0.000 0.448 46 K N -0.507 119.928 120.400 0.058 0.000 2.108 46 K HA -0.266 4.054 4.320 -0.000 0.000 0.219 46 K C 2.117 178.693 176.600 -0.041 0.000 1.054 46 K CA 2.404 58.703 56.287 0.020 0.000 0.945 46 K CB -0.419 32.100 32.500 0.031 0.000 0.728 46 K HN 0.115 nan 8.250 nan 0.000 0.462 47 V N 0.050 119.898 119.914 -0.110 0.000 2.307 47 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 47 V C 2.046 177.904 176.094 -0.393 0.000 1.045 47 V CA 1.912 64.061 62.300 -0.252 0.000 1.024 47 V CB -0.590 31.066 31.823 -0.278 0.000 0.651 47 V HN 0.314 nan 8.190 nan 0.000 0.449 48 F N 0.906 120.534 119.950 -0.538 0.000 2.451 48 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 48 F C 2.445 178.081 175.800 -0.274 0.000 1.101 48 F CA 0.893 58.597 58.000 -0.492 0.000 1.436 48 F CB -0.230 38.422 39.000 -0.581 0.000 1.074 48 F HN -0.049 nan 8.300 nan 0.000 0.553 49 R N 0.382 120.894 120.500 0.020 0.000 2.096 49 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 49 R C 1.929 178.209 176.300 -0.034 0.000 1.139 49 R CA 2.043 58.167 56.100 0.040 0.000 0.952 49 R CB -0.955 29.361 30.300 0.026 0.000 0.854 49 R HN 0.446 nan 8.270 nan 0.000 0.436 50 Q N -1.328 118.399 119.800 -0.121 0.000 2.392 50 Q HA 0.262 4.602 4.340 -0.000 0.000 0.219 50 Q C 1.801 177.649 176.000 -0.254 0.000 0.895 50 Q CA 0.441 56.191 55.803 -0.089 0.000 0.929 50 Q CB 0.325 29.096 28.738 0.055 0.000 1.077 50 Q HN 0.238 nan 8.270 nan 0.000 0.532 51 A N 1.269 123.743 122.820 -0.577 0.000 1.823 51 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 51 A C 1.041 178.170 177.584 -0.759 0.000 1.227 51 A CA 1.127 52.670 52.037 -0.823 0.000 0.616 51 A CB -0.739 17.620 19.000 -1.069 0.000 0.874 51 A HN 0.301 nan 8.150 nan 0.000 0.455 52 S N -2.418 112.532 115.700 -1.249 0.000 3.795 52 S HA -0.205 4.265 4.470 -0.000 0.000 0.639 52 S C 0.270 174.331 174.600 -0.899 0.000 2.014 52 S CA 1.001 58.420 58.200 -1.302 0.000 2.183 52 S CB -1.758 61.019 63.200 -0.705 0.000 0.328 52 S HN 1.945 nan 8.310 nan 0.000 1.794 53 I N 0.573 120.688 120.570 -0.757 0.000 3.780 53 I HA 0.474 4.644 4.170 -0.000 0.000 0.312 53 I C 1.039 176.938 176.117 -0.364 0.000 1.377 53 I CA 0.435 61.481 61.300 -0.423 0.000 1.224 53 I CB -0.312 37.551 38.000 -0.229 0.000 1.110 53 I HN 0.536 nan 8.210 nan 0.000 0.418 54 H N -0.421 118.585 119.070 -0.106 0.000 2.408 54 H HA 0.377 4.933 4.556 -0.000 0.000 0.271 54 H C 0.155 175.584 175.328 0.169 0.000 0.957 54 H CA 0.314 56.355 56.048 -0.011 0.000 1.170 54 H CB -0.132 29.539 29.762 -0.151 0.000 1.458 54 H HN 0.476 nan 8.280 nan 0.000 0.491 55 H N 0.339 119.468 119.070 0.098 0.000 2.533 55 H HA 0.448 5.004 4.556 -0.000 0.000 0.343 55 H C -0.354 175.037 175.328 0.106 0.000 1.160 55 H CA -0.990 55.140 56.048 0.137 0.000 1.218 55 H CB 2.545 32.511 29.762 0.340 0.000 1.566 55 H HN -0.152 nan 8.280 nan 0.000 0.522 56 V N 3.126 123.187 119.914 0.244 0.000 2.567 56 V HA 0.101 4.221 4.120 -0.000 0.000 0.289 56 V C 0.190 176.427 176.094 0.238 0.000 1.049 56 V CA -0.172 62.218 62.300 0.151 0.000 0.969 56 V CB 0.868 32.721 31.823 0.049 0.000 0.995 56 V HN 0.431 nan 8.190 nan 0.000 0.471 57 I N 3.797 124.451 120.570 0.140 0.000 3.775 57 I HA 0.668 4.838 4.170 -0.000 0.000 0.272 57 I C -0.214 175.933 176.117 0.049 0.000 1.292 57 I CA -0.569 60.810 61.300 0.132 0.000 1.050 57 I CB 1.347 39.366 38.000 0.032 0.000 1.422 57 I HN 0.286 nan 8.210 nan 0.000 0.561 58 V N 1.848 121.763 119.914 0.001 0.000 2.969 58 V HA 0.403 4.523 4.120 -0.000 0.000 0.304 58 V C -1.084 174.940 176.094 -0.116 0.000 1.192 58 V CA -0.605 61.665 62.300 -0.050 0.000 0.962 58 V CB 2.180 33.983 31.823 -0.033 0.000 1.045 58 V HN 0.357 nan 8.190 nan 0.000 0.428 59 L N 3.073 124.199 121.223 -0.161 0.000 2.324 59 L HA 0.504 4.844 4.340 -0.000 0.000 0.274 59 L C 0.079 176.832 176.870 -0.194 0.000 1.012 59 L CA -0.318 54.383 54.840 -0.231 0.000 0.859 59 L CB 1.575 43.426 42.059 -0.347 0.000 1.224 59 L HN 0.725 nan 8.230 nan 0.000 0.429 60 E N 5.486 125.579 120.200 -0.178 0.000 1.802 60 E HA 0.177 4.527 4.350 -0.000 0.000 0.265 60 E C -0.491 175.951 176.600 -0.264 0.000 1.168 60 E CA -0.329 55.966 56.400 -0.175 0.000 1.033 60 E CB 0.202 29.822 29.700 -0.135 0.000 1.095 60 E HN 0.444 nan 8.360 nan 0.000 0.436 61 L N -0.512 120.538 121.223 -0.288 0.000 2.349 61 L HA 0.389 4.729 4.340 -0.000 0.000 0.275 61 L C -2.070 174.607 176.870 -0.321 0.000 1.115 61 L CA -2.421 52.175 54.840 -0.405 0.000 0.820 61 L CB 0.094 41.877 42.059 -0.460 0.000 1.135 61 L HN 0.004 nan 8.230 nan 0.000 0.445 62 P HA -0.099 nan 4.420 nan 0.000 0.292 62 P C -0.482 176.755 177.300 -0.106 0.000 1.493 62 P CA 0.946 63.899 63.100 -0.245 0.000 0.786 62 P CB -0.251 31.275 31.700 -0.290 0.000 1.716 63 D N -3.392 116.959 120.400 -0.082 0.000 2.490 63 D HA 0.144 4.784 4.640 -0.000 0.000 0.246 63 D C 1.299 177.584 176.300 -0.025 0.000 1.196 63 D CA 0.443 54.436 54.000 -0.013 0.000 0.812 63 D CB 0.048 40.882 40.800 0.058 0.000 1.191 63 D HN 0.176 nan 8.370 nan 0.000 0.531 64 G N 0.703 109.469 108.800 -0.057 0.000 3.597 64 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.202 64 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.202 64 G C -0.163 174.703 174.900 -0.057 0.000 1.702 64 G CA -0.125 44.945 45.100 -0.050 0.000 1.354 64 G HN 0.360 nan 8.290 nan 0.000 0.609 65 Q N 1.033 120.811 119.800 -0.038 0.000 2.804 65 Q HA 0.245 4.585 4.340 -0.000 0.000 0.397 65 Q C -0.487 175.475 176.000 -0.063 0.000 1.225 65 Q CA 1.328 57.110 55.803 -0.036 0.000 1.129 65 Q CB 0.051 28.782 28.738 -0.012 0.000 1.182 65 Q HN 0.434 nan 8.270 nan 0.000 0.478 66 S N 2.697 118.365 115.700 -0.054 0.000 2.594 66 S HA 0.539 5.009 4.470 -0.000 0.000 0.296 66 S C -0.935 173.633 174.600 -0.052 0.000 1.124 66 S CA -0.773 57.387 58.200 -0.067 0.000 1.011 66 S CB 0.988 64.153 63.200 -0.059 0.000 1.016 66 S HN 0.290 nan 8.310 nan 0.000 0.485 67 L N 3.856 125.042 121.223 -0.062 0.000 2.333 67 L HA 0.586 4.926 4.340 -0.000 0.000 0.269 67 L C -2.140 174.707 176.870 -0.039 0.000 1.010 67 L CA -2.398 52.417 54.840 -0.041 0.000 0.818 67 L CB 1.196 43.241 42.059 -0.023 0.000 1.306 67 L HN 0.368 nan 8.230 nan 0.000 0.430 68 P HA 0.014 nan 4.420 nan 0.000 0.235 68 P C 0.067 177.343 177.300 -0.040 0.000 1.720 68 P CA -0.169 62.905 63.100 -0.043 0.000 1.003 68 P CB -0.941 30.723 31.700 -0.061 0.000 1.968 69 T N -0.751 113.800 114.554 -0.005 0.000 2.926 69 T HA 0.347 4.697 4.350 -0.000 0.000 0.307 69 T C 0.247 174.993 174.700 0.077 0.000 1.059 69 T CA -0.488 61.648 62.100 0.061 0.000 1.122 69 T CB 1.062 69.967 68.868 0.062 0.000 0.972 69 T HN 0.209 nan 8.240 nan 0.000 0.545 70 L N 2.907 124.219 121.223 0.149 0.000 2.491 70 L HA 0.205 4.545 4.340 -0.000 0.000 0.260 70 L C -0.005 176.980 176.870 0.192 0.000 1.200 70 L CA -1.057 53.854 54.840 0.118 0.000 0.882 70 L CB 1.482 43.559 42.059 0.031 0.000 1.058 70 L HN 0.888 nan 8.230 nan 0.000 0.487 71 V N -0.024 119.994 119.914 0.173 0.000 2.742 71 V HA -0.065 4.055 4.120 -0.000 0.000 0.302 71 V C 1.007 177.172 176.094 0.117 0.000 1.133 71 V CA 0.320 62.704 62.300 0.139 0.000 1.284 71 V CB 0.117 32.079 31.823 0.230 0.000 0.850 71 V HN 0.761 nan 8.190 nan 0.000 0.494 72 R N 2.411 122.965 120.500 0.090 0.000 2.509 72 R HA 0.389 4.729 4.340 -0.000 0.000 0.297 72 R C 0.223 176.553 176.300 0.049 0.000 0.951 72 R CA 0.068 56.219 56.100 0.085 0.000 1.103 72 R CB 0.684 31.033 30.300 0.081 0.000 1.283 72 R HN 0.987 nan 8.270 nan 0.000 0.534 73 Q N -0.320 119.504 119.800 0.041 0.000 2.545 73 Q HA 0.350 4.690 4.340 -0.000 0.000 0.273 73 Q C -1.995 174.004 176.000 -0.001 0.000 0.975 73 Q CA -0.430 55.388 55.803 0.026 0.000 0.876 73 Q CB 2.578 31.344 28.738 0.048 0.000 1.472 73 Q HN -0.096 nan 8.270 nan 0.000 0.389 74 V N 3.360 123.257 119.914 -0.028 0.000 2.624 74 V HA 0.324 4.444 4.120 -0.000 0.000 0.294 74 V C -1.136 174.912 176.094 -0.077 0.000 1.077 74 V CA -0.945 61.304 62.300 -0.084 0.000 0.905 74 V CB 1.999 33.718 31.823 -0.173 0.000 1.025 74 V HN 0.726 nan 8.190 nan 0.000 0.440 75 N N 4.477 123.144 118.700 -0.054 0.000 2.497 75 N HA 0.530 5.270 4.740 -0.000 0.000 0.271 75 N C -0.728 174.735 175.510 -0.079 0.000 1.142 75 N CA 0.049 53.069 53.050 -0.051 0.000 0.965 75 N CB 1.230 39.702 38.487 -0.026 0.000 1.077 75 N HN 0.553 nan 8.380 nan 0.000 0.462 76 L N 1.207 122.388 121.223 -0.070 0.000 2.333 76 L HA 0.231 4.571 4.340 -0.000 0.000 0.280 76 L C 0.097 176.934 176.870 -0.056 0.000 1.004 76 L CA -1.066 53.730 54.840 -0.073 0.000 0.820 76 L CB 1.468 43.486 42.059 -0.069 0.000 1.247 76 L HN 0.441 nan 8.230 nan 0.000 0.416 77 D N 4.080 124.446 120.400 -0.056 0.000 2.503 77 D HA -0.094 4.546 4.640 -0.000 0.000 0.280 77 D C 1.239 177.516 176.300 -0.038 0.000 1.405 77 D CA 0.327 54.300 54.000 -0.045 0.000 1.049 77 D CB 0.642 41.416 40.800 -0.043 0.000 1.127 77 D HN 0.288 nan 8.370 nan 0.000 0.551 78 K N 2.937 123.316 120.400 -0.035 0.000 2.081 78 K HA -0.255 4.065 4.320 -0.000 0.000 0.222 78 K C 0.794 177.379 176.600 -0.026 0.000 1.055 78 K CA 1.539 57.809 56.287 -0.029 0.000 0.954 78 K CB -0.495 31.989 32.500 -0.027 0.000 0.732 78 K HN 0.661 nan 8.250 nan 0.000 0.458 79 R N 1.638 122.123 120.500 -0.024 0.000 2.202 79 R HA 0.193 4.533 4.340 -0.000 0.000 0.334 79 R C -0.660 175.627 176.300 -0.021 0.000 1.036 79 R CA -0.447 55.641 56.100 -0.021 0.000 0.878 79 R CB 0.699 30.988 30.300 -0.019 0.000 1.067 79 R HN 0.005 nan 8.270 nan 0.000 0.457 80 R N 2.140 122.628 120.500 -0.019 0.000 2.080 80 R HA -0.164 4.176 4.340 -0.000 0.000 0.362 80 R C -0.356 175.930 176.300 -0.024 0.000 1.156 80 R CA 1.026 57.115 56.100 -0.018 0.000 0.964 80 R CB -1.379 28.911 30.300 -0.017 0.000 2.865 80 R HN 1.087 nan 8.270 nan 0.000 0.490 81 R N 2.025 122.511 120.500 -0.025 0.000 2.655 81 R HA 0.249 4.589 4.340 -0.000 0.000 0.266 81 R C 0.340 176.616 176.300 -0.039 0.000 0.981 81 R CA 0.547 56.627 56.100 -0.033 0.000 1.098 81 R CB 0.899 31.182 30.300 -0.029 0.000 0.928 81 R HN 0.810 nan 8.270 nan 0.000 0.425 82 R N 1.384 121.851 120.500 -0.055 0.000 3.854 82 R HA 0.118 4.458 4.340 -0.000 0.000 0.268 82 R C -3.234 173.007 176.300 -0.098 0.000 0.968 82 R CA -1.074 54.986 56.100 -0.066 0.000 0.976 82 R CB 1.152 31.420 30.300 -0.053 0.000 1.286 82 R HN 0.583 nan 8.270 nan 0.000 0.567 83 P HA 0.321 nan 4.420 nan 0.000 0.297 83 P C -0.661 176.538 177.300 -0.168 0.000 1.319 83 P CA -0.388 62.598 63.100 -0.191 0.000 0.810 83 P CB 1.530 33.046 31.700 -0.308 0.000 0.947 84 E N 1.062 121.189 120.200 -0.122 0.000 2.057 84 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 84 E C 0.352 176.932 176.600 -0.033 0.000 0.969 84 E CA 0.771 57.130 56.400 -0.069 0.000 0.812 84 E CB 0.181 29.860 29.700 -0.036 0.000 0.777 84 E HN 0.520 nan 8.360 nan 0.000 0.455 85 H N 0.430 119.403 119.070 -0.161 0.000 3.096 85 H HA 0.265 4.821 4.556 -0.000 0.000 0.335 85 H C -1.494 173.711 175.328 -0.206 0.000 0.990 85 H CA -0.461 55.495 56.048 -0.153 0.000 1.393 85 H CB 1.032 30.742 29.762 -0.086 0.000 1.742 85 H HN -0.160 nan 8.280 nan 0.000 0.501 86 V N 4.909 124.480 119.914 -0.572 0.000 2.509 86 V HA 0.108 4.228 4.120 -0.000 0.000 0.284 86 V C 0.028 175.768 176.094 -0.590 0.000 1.047 86 V CA -0.384 61.574 62.300 -0.570 0.000 0.952 86 V CB 1.348 32.688 31.823 -0.804 0.000 0.988 86 V HN 0.719 nan 8.190 nan 0.000 0.469 87 D N 3.815 124.022 120.400 -0.323 0.000 2.454 87 D HA 0.453 5.093 4.640 -0.000 0.000 0.225 87 D C -0.608 175.577 176.300 -0.191 0.000 1.081 87 D CA -0.045 53.875 54.000 -0.134 0.000 0.864 87 D CB 0.540 41.400 40.800 0.101 0.000 1.040 87 D HN 0.343 nan 8.370 nan 0.000 0.517 88 F N 2.288 122.277 119.950 0.065 0.000 2.412 88 F HA 0.313 4.840 4.527 -0.000 0.000 0.348 88 F C 0.356 176.130 175.800 -0.045 0.000 1.102 88 F CA -0.723 57.311 58.000 0.057 0.000 1.196 88 F CB 0.787 39.831 39.000 0.073 0.000 1.144 88 F HN 0.195 nan 8.300 nan 0.000 0.541 89 F N 3.627 123.579 119.950 0.004 0.000 2.458 89 F HA 0.639 5.166 4.527 -0.000 0.000 0.336 89 F C -0.922 174.847 175.800 -0.051 0.000 1.114 89 F CA -1.167 56.737 58.000 -0.161 0.000 0.987 89 F CB 1.126 40.053 39.000 -0.122 0.000 1.130 89 F HN 0.022 nan 8.300 nan 0.000 0.458 90 V N 6.860 127.018 119.914 0.407 0.000 2.427 90 V HA 0.295 4.415 4.120 -0.000 0.000 0.286 90 V C 0.047 176.064 176.094 -0.128 0.000 1.034 90 V CA -0.657 61.703 62.300 0.100 0.000 0.893 90 V CB 1.415 33.320 31.823 0.137 0.000 0.982 90 V HN 0.618 nan 8.190 nan 0.000 0.452 91 L N 3.906 125.002 121.223 -0.212 0.000 2.357 91 L HA 0.496 4.836 4.340 -0.000 0.000 0.273 91 L C 1.126 177.930 176.870 -0.111 0.000 1.080 91 L CA 0.130 54.803 54.840 -0.278 0.000 0.803 91 L CB 1.754 43.660 42.059 -0.256 0.000 1.174 91 L HN 0.904 nan 8.230 nan 0.000 0.443 92 S N 0.068 115.713 115.700 -0.092 0.000 2.967 92 S HA 0.218 4.688 4.470 -0.000 0.000 0.167 92 S C 0.404 174.991 174.600 -0.022 0.000 0.696 92 S CA 0.471 58.665 58.200 -0.010 0.000 0.874 92 S CB 0.292 63.520 63.200 0.046 0.000 0.718 92 S HN 0.804 nan 8.310 nan 0.000 0.634 93 D N -0.537 119.853 120.400 -0.016 0.000 1.921 93 D HA 0.115 4.755 4.640 -0.000 0.000 0.470 93 D C 0.103 176.394 176.300 -0.016 0.000 0.957 93 D CA -0.103 53.887 54.000 -0.017 0.000 0.974 93 D CB -0.861 39.938 40.800 -0.002 0.000 1.682 93 D HN 0.508 nan 8.370 nan 0.000 0.528 94 E N 1.968 122.167 120.200 -0.002 0.000 2.478 94 E HA 0.067 4.416 4.350 -0.000 0.000 0.262 94 E C -1.831 174.762 176.600 -0.011 0.000 1.243 94 E CA -0.754 55.648 56.400 0.004 0.000 1.039 94 E CB 0.248 29.962 29.700 0.023 0.000 0.983 94 E HN 0.132 nan 8.360 nan 0.000 0.479 95 P HA -0.006 nan 4.420 nan 0.000 0.237 95 P C 0.074 177.372 177.300 -0.004 0.000 1.723 95 P CA 0.153 63.248 63.100 -0.008 0.000 0.882 95 P CB -0.451 31.248 31.700 -0.002 0.000 1.810 96 V N 1.002 120.906 119.914 -0.017 0.000 2.795 96 V HA -0.162 3.958 4.120 -0.000 0.000 0.298 96 V C 0.510 176.615 176.094 0.019 0.000 1.107 96 V CA 0.455 62.749 62.300 -0.010 0.000 1.270 96 V CB -0.610 31.131 31.823 -0.135 0.000 0.831 96 V HN 0.310 nan 8.190 nan 0.000 0.473 97 E N 7.925 128.168 120.200 0.072 0.000 2.413 97 E HA 0.499 4.849 4.350 -0.000 0.000 0.263 97 E C 0.156 176.816 176.600 0.100 0.000 1.015 97 E CA 0.563 57.001 56.400 0.063 0.000 0.916 97 E CB 0.810 30.555 29.700 0.077 0.000 0.947 97 E HN 0.891 nan 8.360 nan 0.000 0.440 98 M N -0.171 119.455 119.600 0.044 0.000 3.012 98 M HA 0.376 4.856 4.480 -0.000 0.000 0.272 98 M C -1.958 174.362 176.300 0.034 0.000 1.187 98 M CA -0.914 54.468 55.300 0.137 0.000 0.813 98 M CB 1.268 33.948 32.600 0.133 0.000 1.626 98 M HN 0.254 nan 8.290 nan 0.000 0.507 99 Y N 0.652 121.022 120.300 0.117 0.000 2.331 99 Y HA 0.664 5.214 4.550 -0.000 0.000 0.338 99 Y C -0.529 175.482 175.900 0.185 0.000 0.992 99 Y CA -0.774 57.413 58.100 0.146 0.000 1.121 99 Y CB 1.914 40.490 38.460 0.194 0.000 1.184 99 Y HN 0.458 nan 8.280 nan 0.000 0.469 100 V N 6.733 126.738 119.914 0.150 0.000 2.370 100 V HA 0.343 4.463 4.120 -0.000 0.000 0.283 100 V C -1.943 174.108 176.094 -0.071 0.000 1.023 100 V CA -2.244 60.088 62.300 0.053 0.000 0.857 100 V CB 1.242 33.059 31.823 -0.009 0.000 0.985 100 V HN 0.607 nan 8.190 nan 0.000 0.443 101 P HA 0.129 nan 4.420 nan 0.000 0.271 101 P C -0.540 176.653 177.300 -0.179 0.000 1.238 101 P CA 0.063 62.955 63.100 -0.346 0.000 0.794 101 P CB 1.376 32.822 31.700 -0.423 0.000 0.959 102 L N -0.103 120.987 121.223 -0.222 0.000 2.343 102 L HA 0.625 4.965 4.340 -0.000 0.000 0.264 102 L C 0.786 177.534 176.870 -0.204 0.000 1.050 102 L CA -1.005 53.707 54.840 -0.214 0.000 0.956 102 L CB 1.281 43.129 42.059 -0.352 0.000 1.576 102 L HN 0.326 nan 8.230 nan 0.000 0.521 103 R N 0.210 120.585 120.500 -0.207 0.000 3.009 103 R HA 0.258 4.598 4.340 -0.000 0.000 0.278 103 R C -1.715 174.581 176.300 -0.006 0.000 1.515 103 R CA -0.403 55.623 56.100 -0.123 0.000 1.055 103 R CB 0.524 30.830 30.300 0.011 0.000 1.345 103 R HN 0.237 nan 8.270 nan 0.000 0.421 104 F N 3.416 123.375 119.950 0.015 0.000 2.661 104 F HA 0.120 4.647 4.527 -0.000 0.000 0.356 104 F C 0.653 176.453 175.800 -0.001 0.000 1.244 104 F CA -0.582 57.425 58.000 0.012 0.000 1.290 104 F CB 0.464 39.473 39.000 0.015 0.000 1.677 104 F HN 0.071 nan 8.300 nan 0.000 0.649 105 V N 2.687 122.694 119.914 0.156 0.000 2.455 105 V HA 0.776 4.896 4.120 -0.000 0.000 0.273 105 V C 0.341 176.474 176.094 0.064 0.000 1.045 105 V CA 0.678 63.021 62.300 0.070 0.000 0.976 105 V CB 0.372 32.207 31.823 0.020 0.000 0.993 105 V HN 0.886 nan 8.190 nan 0.000 0.475 106 G N 4.550 113.377 108.800 0.045 0.000 2.423 106 G HA2 0.029 3.989 3.960 -0.000 0.000 0.684 106 G HA3 0.029 3.989 3.960 -0.000 0.000 0.684 106 G C -0.513 174.403 174.900 0.027 0.000 1.309 106 G CA -0.359 44.758 45.100 0.030 0.000 0.950 106 G HN 1.029 nan 8.290 nan 0.000 0.587 107 T N 3.514 118.076 114.554 0.013 0.000 2.864 107 T HA 0.656 5.006 4.350 -0.000 0.000 0.299 107 T C -1.971 172.728 174.700 -0.003 0.000 1.011 107 T CA -0.563 61.540 62.100 0.006 0.000 0.975 107 T CB 2.110 70.982 68.868 0.006 0.000 0.962 107 T HN 0.670 nan 8.240 nan 0.000 0.448 108 P HA 0.184 nan 4.420 nan 0.000 0.270 108 P C 0.702 177.994 177.300 -0.013 0.000 1.227 108 P CA -0.299 62.791 63.100 -0.018 0.000 0.788 108 P CB 0.736 32.415 31.700 -0.036 0.000 0.926 109 A N 1.854 124.667 122.820 -0.011 0.000 1.897 109 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 109 A C 2.356 179.934 177.584 -0.009 0.000 1.181 109 A CA 1.938 53.970 52.037 -0.008 0.000 0.620 109 A CB -1.754 17.242 19.000 -0.006 0.000 0.821 109 A HN 0.639 nan 8.150 nan 0.000 0.443 110 G N 0.008 108.800 108.800 -0.012 0.000 2.586 110 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 110 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 110 G C 1.535 176.428 174.900 -0.011 0.000 1.216 110 G CA 1.589 46.682 45.100 -0.012 0.000 0.786 110 G HN 0.347 nan 8.290 nan 0.000 0.583 111 V N 0.981 120.887 119.914 -0.014 0.000 2.311 111 V HA -0.276 3.844 4.120 -0.000 0.000 0.256 111 V C 2.931 179.022 176.094 -0.006 0.000 1.077 111 V CA 2.386 64.679 62.300 -0.010 0.000 1.067 111 V CB -0.551 31.265 31.823 -0.011 0.000 0.659 111 V HN 0.325 nan 8.190 nan 0.000 0.451 112 R N 0.477 120.974 120.500 -0.005 0.000 2.092 112 R HA -0.095 4.245 4.340 -0.000 0.000 0.226 112 R C 2.411 178.710 176.300 -0.003 0.000 1.140 112 R CA 2.137 58.235 56.100 -0.003 0.000 0.910 112 R CB -1.340 28.959 30.300 -0.003 0.000 0.822 112 R HN 0.438 nan 8.270 nan 0.000 0.433 113 A N -0.721 122.097 122.820 -0.003 0.000 2.082 113 A HA -0.178 4.142 4.320 -0.000 0.000 0.224 113 A C 1.284 178.866 177.584 -0.002 0.000 1.179 113 A CA 2.451 54.486 52.037 -0.003 0.000 0.670 113 A CB -0.797 18.201 19.000 -0.003 0.000 0.817 113 A HN 0.798 nan 8.150 nan 0.000 0.475 114 G N -3.419 105.379 108.800 -0.003 0.000 2.330 114 G HA2 0.375 4.335 3.960 -0.000 0.000 0.125 114 G HA3 0.375 4.335 3.960 -0.000 0.000 0.125 114 G C 0.339 175.237 174.900 -0.003 0.000 1.060 114 G CA 0.145 45.243 45.100 -0.002 0.000 0.743 114 G HN 1.411 nan 8.290 nan 0.000 0.480 115 G N -1.552 107.245 108.800 -0.006 0.000 3.217 115 G HA2 0.925 4.885 3.960 -0.000 0.000 0.213 115 G HA3 0.925 4.885 3.960 -0.000 0.000 0.213 115 G C -0.971 173.924 174.900 -0.009 0.000 1.294 115 G CA -0.294 44.801 45.100 -0.008 0.000 0.987 115 G HN 1.143 nan 8.290 nan 0.000 0.584 116 V N -0.026 119.880 119.914 -0.013 0.000 2.891 116 V HA 0.309 4.429 4.120 -0.000 0.000 0.304 116 V C -0.968 175.109 176.094 -0.030 0.000 1.171 116 V CA -0.612 61.679 62.300 -0.014 0.000 0.943 116 V CB 1.837 33.657 31.823 -0.005 0.000 1.037 116 V HN 0.751 nan 8.190 nan 0.000 0.427 117 L N 3.729 124.927 121.223 -0.040 0.000 2.456 117 L HA 0.344 4.684 4.340 -0.000 0.000 0.277 117 L C 0.334 177.161 176.870 -0.072 0.000 1.124 117 L CA 0.844 55.632 54.840 -0.087 0.000 0.880 117 L CB 0.598 42.590 42.059 -0.112 0.000 1.192 117 L HN 0.837 nan 8.230 nan 0.000 0.463 118 Q N 3.979 123.729 119.800 -0.082 0.000 2.349 118 Q HA 0.115 4.455 4.340 -0.000 0.000 0.254 118 Q C 0.426 176.395 176.000 -0.051 0.000 0.980 118 Q CA -0.243 55.538 55.803 -0.036 0.000 0.924 118 Q CB 0.743 29.467 28.738 -0.024 0.000 1.209 118 Q HN 0.763 nan 8.270 nan 0.000 0.445 119 E N 5.311 125.547 120.200 0.060 0.000 2.352 119 E HA -0.105 4.245 4.350 -0.000 0.000 0.197 119 E C 0.708 177.470 176.600 0.270 0.000 1.224 119 E CA -0.146 56.413 56.400 0.265 0.000 1.118 119 E CB -0.192 29.769 29.700 0.434 0.000 1.198 119 E HN 0.698 nan 8.360 nan 0.000 0.454 120 I N 1.046 121.699 120.570 0.138 0.000 2.343 120 I HA -0.370 3.800 4.170 -0.000 0.000 0.256 120 I C 1.151 177.412 176.117 0.239 0.000 1.035 120 I CA 2.016 63.398 61.300 0.137 0.000 1.358 120 I CB -1.253 36.798 38.000 0.086 0.000 1.036 120 I HN 0.603 nan 8.210 nan 0.000 0.447 121 H N -0.072 119.117 119.070 0.198 0.000 3.383 121 H HA 0.156 4.712 4.556 -0.000 0.000 0.204 121 H C 0.555 175.999 175.328 0.194 0.000 1.262 121 H CA -0.403 55.750 56.048 0.174 0.000 1.350 121 H CB 0.179 30.026 29.762 0.143 0.000 2.400 121 H HN 0.222 nan 8.280 nan 0.000 0.547 122 R N 1.135 121.811 120.500 0.294 0.000 5.010 122 R HA 0.063 4.403 4.340 -0.000 0.000 0.175 122 R C -0.993 175.284 176.300 -0.038 0.000 2.216 122 R CA 0.457 56.557 56.100 0.001 0.000 1.778 122 R CB -0.670 29.579 30.300 -0.085 0.000 1.310 122 R HN 0.302 nan 8.270 nan 0.000 0.814 123 D N 0.806 121.202 120.400 -0.007 0.000 2.738 123 D HA 0.272 4.912 4.640 -0.000 0.000 0.229 123 D C -1.297 174.946 176.300 -0.095 0.000 1.200 123 D CA -0.695 53.320 54.000 0.025 0.000 0.746 123 D CB 1.286 42.229 40.800 0.238 0.000 1.597 123 D HN 0.356 nan 8.370 nan 0.000 0.471 124 I N 0.573 121.121 120.570 -0.037 0.000 2.534 124 I HA 0.550 4.720 4.170 -0.000 0.000 0.288 124 I C -1.237 174.753 176.117 -0.211 0.000 1.077 124 I CA -1.365 59.844 61.300 -0.150 0.000 1.051 124 I CB 1.655 39.550 38.000 -0.174 0.000 1.234 124 I HN 0.330 nan 8.210 nan 0.000 0.425 125 L N 8.208 129.151 121.223 -0.466 0.000 2.410 125 L HA 0.662 5.002 4.340 -0.000 0.000 0.273 125 L C -0.254 176.422 176.870 -0.324 0.000 1.152 125 L CA 0.331 54.703 54.840 -0.781 0.000 0.855 125 L CB 1.082 42.592 42.059 -0.915 0.000 1.129 125 L HN 0.631 nan 8.230 nan 0.000 0.463 126 V N 2.564 122.337 119.914 -0.235 0.000 2.882 126 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 126 V C -0.783 175.267 176.094 -0.073 0.000 1.273 126 V CA -1.206 61.023 62.300 -0.118 0.000 0.949 126 V CB 1.317 33.087 31.823 -0.087 0.000 1.071 126 V HN 0.872 nan 8.190 nan 0.000 0.432 127 K N 2.524 122.895 120.400 -0.048 0.000 2.270 127 K HA 0.817 5.137 4.320 -0.000 0.000 0.276 127 K C -0.744 175.840 176.600 -0.027 0.000 1.023 127 K CA -0.593 55.679 56.287 -0.025 0.000 0.955 127 K CB 2.124 34.617 32.500 -0.013 0.000 0.975 127 K HN 1.436 nan 8.250 nan 0.000 0.471 128 V N 1.870 121.769 119.914 -0.025 0.000 2.854 128 V HA 0.050 4.170 4.120 -0.000 0.000 0.274 128 V C -0.620 175.453 176.094 -0.036 0.000 1.423 128 V CA -0.332 61.950 62.300 -0.030 0.000 0.925 128 V CB 1.372 33.173 31.823 -0.035 0.000 1.116 128 V HN 1.110 nan 8.190 nan 0.000 0.459 129 S N 6.199 121.879 115.700 -0.034 0.000 2.525 129 S HA 0.065 4.535 4.470 -0.000 0.000 0.282 129 S C -1.651 172.919 174.600 -0.051 0.000 1.324 129 S CA 0.588 58.764 58.200 -0.039 0.000 1.025 129 S CB 0.019 63.200 63.200 -0.031 0.000 0.820 129 S HN 0.713 nan 8.310 nan 0.000 0.514 130 P HA -0.137 nan 4.420 nan 0.000 0.223 130 P C 1.503 178.768 177.300 -0.058 0.000 1.144 130 P CA 1.381 64.441 63.100 -0.067 0.000 0.783 130 P CB -0.004 31.654 31.700 -0.070 0.000 0.771 131 R N -1.259 119.210 120.500 -0.051 0.000 2.055 131 R HA 0.086 4.426 4.340 -0.000 0.000 0.221 131 R C 0.594 176.859 176.300 -0.058 0.000 1.154 131 R CA 0.604 56.673 56.100 -0.052 0.000 0.975 131 R CB -1.189 29.085 30.300 -0.043 0.000 0.869 131 R HN -0.025 nan 8.270 nan 0.000 0.437 132 N N 2.191 120.859 118.700 -0.053 0.000 2.412 132 N HA 0.027 4.767 4.740 -0.000 0.000 0.279 132 N C -0.667 174.805 175.510 -0.064 0.000 1.287 132 N CA 0.460 53.475 53.050 -0.058 0.000 0.948 132 N CB 0.813 39.270 38.487 -0.050 0.000 1.255 132 N HN 0.306 nan 8.380 nan 0.000 0.485 133 I N 4.248 124.770 120.570 -0.079 0.000 2.833 133 I HA 0.198 4.368 4.170 -0.000 0.000 0.286 133 I C -1.842 174.208 176.117 -0.112 0.000 1.287 133 I CA -1.970 59.282 61.300 -0.080 0.000 1.046 133 I CB 0.038 37.991 38.000 -0.079 0.000 1.612 133 I HN 0.117 nan 8.210 nan 0.000 0.585 134 P HA -0.001 nan 4.420 nan 0.000 0.274 134 P C -0.021 177.148 177.300 -0.217 0.000 1.224 134 P CA 0.494 63.497 63.100 -0.161 0.000 0.803 134 P CB 1.554 33.183 31.700 -0.119 0.000 0.876 135 E N -0.664 119.313 120.200 -0.372 0.000 2.440 135 E HA 0.230 4.580 4.350 -0.000 0.000 0.263 135 E C 0.037 176.324 176.600 -0.522 0.000 0.938 135 E CA -0.926 55.160 56.400 -0.523 0.000 0.831 135 E CB 0.069 29.194 29.700 -0.958 0.000 1.456 135 E HN 0.428 nan 8.360 nan 0.000 0.427 136 F N 0.731 120.669 119.950 -0.020 0.000 1.937 136 F HA -0.140 4.387 4.527 -0.000 0.000 0.197 136 F C 0.444 176.214 175.800 -0.049 0.000 1.156 136 F CA -0.362 57.611 58.000 -0.046 0.000 0.640 136 F CB -1.587 37.389 39.000 -0.040 0.000 0.748 136 F HN 0.098 nan 8.300 nan 0.000 0.547 137 I N 1.550 122.135 120.570 0.025 0.000 3.087 137 I HA -0.174 3.996 4.170 -0.000 0.000 0.318 137 I C 0.960 177.137 176.117 0.100 0.000 1.209 137 I CA 0.095 61.411 61.300 0.027 0.000 1.460 137 I CB -0.172 37.818 38.000 -0.017 0.000 1.306 137 I HN 0.432 nan 8.210 nan 0.000 0.560 138 E N 5.632 125.892 120.200 0.100 0.000 2.217 138 E HA 0.233 4.583 4.350 -0.000 0.000 0.279 138 E C -0.636 176.017 176.600 0.088 0.000 1.068 138 E CA -0.299 56.165 56.400 0.106 0.000 0.882 138 E CB 0.970 30.728 29.700 0.096 0.000 1.039 138 E HN 0.234 nan 8.360 nan 0.000 0.418 139 V N 3.268 123.249 119.914 0.112 0.000 2.357 139 V HA 0.090 4.210 4.120 -0.000 0.000 0.284 139 V C -0.022 176.147 176.094 0.126 0.000 1.018 139 V CA -0.879 61.510 62.300 0.148 0.000 0.841 139 V CB 1.433 33.424 31.823 0.281 0.000 0.991 139 V HN 0.463 nan 8.190 nan 0.000 0.437 140 D N 3.345 123.797 120.400 0.087 0.000 2.745 140 D HA 0.075 4.715 4.640 -0.000 0.000 0.229 140 D C 0.312 176.642 176.300 0.049 0.000 1.088 140 D CA 0.252 54.287 54.000 0.058 0.000 1.054 140 D CB 0.073 40.895 40.800 0.037 0.000 1.132 140 D HN 0.322 nan 8.370 nan 0.000 0.464 141 V N 1.790 121.744 119.914 0.067 0.000 2.149 141 V HA 0.068 4.188 4.120 -0.000 0.000 0.245 141 V C 1.185 177.291 176.094 0.020 0.000 1.349 141 V CA 0.357 62.676 62.300 0.031 0.000 1.289 141 V CB -0.289 31.568 31.823 0.057 0.000 1.401 141 V HN 0.458 nan 8.190 nan 0.000 0.501 142 S N 2.292 117.998 115.700 0.009 0.000 3.608 142 S HA 0.199 4.669 4.470 -0.000 0.000 0.234 142 S C 1.543 176.142 174.600 -0.001 0.000 1.077 142 S CA 0.567 58.771 58.200 0.006 0.000 0.827 142 S CB 0.272 63.478 63.200 0.010 0.000 0.964 142 S HN 0.566 nan 8.310 nan 0.000 0.547 143 G N 2.839 111.638 108.800 -0.002 0.000 3.518 143 G HA2 0.440 4.400 3.960 -0.000 0.000 0.273 143 G HA3 0.440 4.400 3.960 -0.000 0.000 0.273 143 G C 0.045 174.940 174.900 -0.008 0.000 1.199 143 G CA -0.431 44.666 45.100 -0.005 0.000 0.899 143 G HN 0.308 nan 8.290 nan 0.000 0.533 144 L N 0.591 121.806 121.223 -0.015 0.000 2.453 144 L HA 0.427 4.767 4.340 -0.000 0.000 0.272 144 L C 0.039 176.899 176.870 -0.018 0.000 1.182 144 L CA -0.265 54.563 54.840 -0.020 0.000 0.858 144 L CB 0.308 42.342 42.059 -0.041 0.000 1.120 144 L HN 0.102 nan 8.230 nan 0.000 0.474 145 E N 2.525 122.718 120.200 -0.012 0.000 2.187 145 E HA 0.365 4.715 4.350 -0.000 0.000 0.268 145 E C -0.071 176.524 176.600 -0.009 0.000 0.896 145 E CA -0.674 55.721 56.400 -0.009 0.000 0.766 145 E CB 1.232 30.929 29.700 -0.004 0.000 1.142 145 E HN 0.464 nan 8.360 nan 0.000 0.408 146 I N 2.644 123.207 120.570 -0.011 0.000 3.188 146 I HA 0.251 4.421 4.170 -0.000 0.000 0.309 146 I C 0.672 176.786 176.117 -0.005 0.000 1.161 146 I CA 0.900 62.194 61.300 -0.010 0.000 1.904 146 I CB -0.796 37.198 38.000 -0.010 0.000 1.609 146 I HN 0.666 nan 8.210 nan 0.000 0.907 147 G N 4.615 113.414 108.800 -0.001 0.000 3.827 147 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.218 147 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.218 147 G C -0.537 174.372 174.900 0.014 0.000 0.892 147 G CA 0.084 45.187 45.100 0.005 0.000 0.857 147 G HN 0.685 nan 8.290 nan 0.000 0.508 148 D N 0.029 120.440 120.400 0.019 0.000 2.581 148 D HA 0.767 5.407 4.640 -0.000 0.000 0.232 148 D C -0.363 175.968 176.300 0.052 0.000 1.143 148 D CA -0.585 53.440 54.000 0.041 0.000 0.881 148 D CB 1.856 42.675 40.800 0.031 0.000 1.500 148 D HN 0.150 nan 8.370 nan 0.000 0.458 149 S N -0.724 115.046 115.700 0.116 0.000 2.732 149 S HA 0.749 5.219 4.470 -0.000 0.000 0.293 149 S C -1.637 173.091 174.600 0.213 0.000 1.159 149 S CA -1.026 57.256 58.200 0.136 0.000 0.847 149 S CB 0.644 63.905 63.200 0.102 0.000 1.169 149 S HN 0.520 nan 8.310 nan 0.000 0.501 150 L N 1.808 123.155 121.223 0.207 0.000 2.296 150 L HA 0.702 5.042 4.340 -0.000 0.000 0.286 150 L C 0.042 177.126 176.870 0.357 0.000 1.023 150 L CA -0.773 54.168 54.840 0.170 0.000 0.812 150 L CB 0.930 43.030 42.059 0.068 0.000 1.223 150 L HN 0.802 nan 8.230 nan 0.000 0.421 151 H N 2.056 121.141 119.070 0.026 0.000 5.104 151 H HA 0.604 5.160 4.556 -0.000 0.000 0.167 151 H C 1.312 176.662 175.328 0.037 0.000 1.341 151 H CA -0.608 55.464 56.048 0.039 0.000 0.513 151 H CB -0.177 29.608 29.762 0.038 0.000 1.576 151 H HN 0.759 nan 8.280 nan 0.000 0.320 152 A N 0.685 123.622 122.820 0.195 0.000 4.723 152 A HA -0.337 3.983 4.320 -0.000 0.000 1.014 152 A C 1.775 179.391 177.584 0.054 0.000 1.486 152 A CA 1.857 53.950 52.037 0.093 0.000 3.419 152 A CB -1.507 17.521 19.000 0.046 0.000 1.716 152 A HN 0.576 nan 8.150 nan 0.000 1.042 153 S N -0.023 115.695 115.700 0.029 0.000 2.803 153 S HA 0.106 4.576 4.470 -0.000 0.000 0.228 153 S C 0.005 174.613 174.600 0.014 0.000 0.953 153 S CA 0.641 58.850 58.200 0.016 0.000 0.983 153 S CB -1.069 62.136 63.200 0.008 0.000 0.784 153 S HN 0.458 nan 8.310 nan 0.000 0.498 154 D N 2.694 123.105 120.400 0.018 0.000 2.813 154 D HA 0.158 4.798 4.640 -0.000 0.000 0.248 154 D C 0.215 176.530 176.300 0.026 0.000 1.254 154 D CA 0.359 54.367 54.000 0.013 0.000 0.921 154 D CB -0.593 40.210 40.800 0.005 0.000 1.118 154 D HN 0.598 nan 8.370 nan 0.000 0.450 155 L N -3.664 117.574 121.223 0.024 0.000 2.469 155 L HA 0.506 4.846 4.340 -0.000 0.000 0.256 155 L C -0.254 176.628 176.870 0.019 0.000 1.006 155 L CA -1.488 53.370 54.840 0.030 0.000 0.832 155 L CB 2.114 44.196 42.059 0.038 0.000 1.421 155 L HN -0.382 nan 8.230 nan 0.000 0.410 156 K N 2.693 123.108 120.400 0.024 0.000 2.412 156 K HA 0.435 4.755 4.320 -0.000 0.000 0.284 156 K C -0.931 175.673 176.600 0.006 0.000 1.046 156 K CA -0.369 55.929 56.287 0.017 0.000 0.999 156 K CB 0.314 32.831 32.500 0.028 0.000 0.941 156 K HN 0.683 nan 8.250 nan 0.000 0.474 157 L N 3.360 124.581 121.223 -0.004 0.000 2.313 157 L HA 0.618 4.958 4.340 -0.000 0.000 0.283 157 L C -2.429 174.428 176.870 -0.022 0.000 1.013 157 L CA -2.502 52.328 54.840 -0.016 0.000 0.816 157 L CB 1.095 43.144 42.059 -0.016 0.000 1.236 157 L HN 0.443 nan 8.230 nan 0.000 0.419 158 P HA 0.232 nan 4.420 nan 0.000 0.269 158 P C -2.470 174.809 177.300 -0.034 0.000 1.209 158 P CA -0.753 62.322 63.100 -0.040 0.000 0.776 158 P CB -0.133 31.529 31.700 -0.063 0.000 0.876 159 P HA 0.162 nan 4.420 nan 0.000 0.259 159 P C 0.615 177.897 177.300 -0.029 0.000 1.211 159 P CA 0.988 64.073 63.100 -0.025 0.000 0.810 159 P CB -0.143 31.544 31.700 -0.023 0.000 0.815 160 G N 1.581 110.365 108.800 -0.026 0.000 2.145 160 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.145 160 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.145 160 G C -0.403 174.479 174.900 -0.029 0.000 1.017 160 G CA -0.469 44.615 45.100 -0.026 0.000 0.682 160 G HN 0.477 nan 8.290 nan 0.000 0.504 161 V N 1.198 121.095 119.914 -0.029 0.000 2.711 161 V HA 0.692 4.812 4.120 -0.000 0.000 0.304 161 V C -0.646 175.432 176.094 -0.028 0.000 1.097 161 V CA -0.997 61.284 62.300 -0.032 0.000 0.906 161 V CB 2.000 33.799 31.823 -0.040 0.000 1.015 161 V HN 0.503 nan 8.190 nan 0.000 0.427 162 E N 5.306 125.490 120.200 -0.027 0.000 2.222 162 E HA 0.509 4.859 4.350 -0.000 0.000 0.267 162 E C -0.462 176.119 176.600 -0.031 0.000 0.884 162 E CA -0.978 55.408 56.400 -0.023 0.000 0.764 162 E CB 2.665 32.355 29.700 -0.016 0.000 1.169 162 E HN 0.742 nan 8.360 nan 0.000 0.413 163 L N -0.108 121.097 121.223 -0.029 0.000 2.584 163 L HA 0.424 4.764 4.340 -0.000 0.000 0.272 163 L C 0.250 177.099 176.870 -0.036 0.000 1.195 163 L CA -0.420 54.398 54.840 -0.037 0.000 0.920 163 L CB 0.099 42.144 42.059 -0.024 0.000 1.173 163 L HN 0.591 nan 8.230 nan 0.000 0.489 164 A N 4.704 127.488 122.820 -0.060 0.000 3.094 164 A HA 0.614 4.934 4.320 -0.000 0.000 0.288 164 A C 0.504 178.063 177.584 -0.042 0.000 1.519 164 A CA -0.377 51.627 52.037 -0.053 0.000 1.227 164 A CB 0.090 19.042 19.000 -0.081 0.000 1.175 164 A HN 0.749 nan 8.150 nan 0.000 0.568 165 V N 0.051 119.960 119.914 -0.008 0.000 5.865 165 V HA 0.219 4.339 4.120 -0.000 0.000 0.079 165 V C 1.595 177.709 176.094 0.033 0.000 0.839 165 V CA 0.768 63.081 62.300 0.023 0.000 1.257 165 V CB 0.569 32.415 31.823 0.038 0.000 2.236 165 V HN 0.723 nan 8.190 nan 0.000 0.481 166 S N -0.078 115.646 115.700 0.039 0.000 3.792 166 S HA 0.373 4.843 4.470 -0.000 0.000 0.229 166 S C -1.952 172.669 174.600 0.035 0.000 1.118 166 S CA 0.139 58.363 58.200 0.040 0.000 0.877 166 S CB -0.989 62.241 63.200 0.050 0.000 1.077 166 S HN 0.631 nan 8.310 nan 0.000 0.546 167 P HA 0.823 nan 4.420 nan 0.000 0.287 167 P C -0.710 176.640 177.300 0.083 0.000 1.290 167 P CA -0.156 62.980 63.100 0.060 0.000 0.889 167 P CB 2.206 33.938 31.700 0.052 0.000 1.190 168 E N -0.939 119.330 120.200 0.114 0.000 1.311 168 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 168 E C 0.187 176.852 176.600 0.107 0.000 0.785 168 E CA 0.175 56.664 56.400 0.148 0.000 0.971 168 E CB -1.467 28.296 29.700 0.105 0.000 4.286 168 E HN 0.394 nan 8.360 nan 0.000 0.577 169 E N 1.460 121.727 120.200 0.112 0.000 3.265 169 E HA 0.033 4.383 4.350 -0.000 0.000 0.262 169 E C -0.483 176.193 176.600 0.126 0.000 1.480 169 E CA 0.979 57.455 56.400 0.126 0.000 1.548 169 E CB -1.338 28.480 29.700 0.197 0.000 1.330 169 E HN 0.204 nan 8.360 nan 0.000 0.431 170 T N 2.443 116.999 114.554 0.004 0.000 2.465 170 T HA -0.254 4.096 4.350 -0.000 0.000 0.430 170 T C 1.313 176.045 174.700 0.054 0.000 1.019 170 T CA 0.477 62.498 62.100 -0.132 0.000 3.941 170 T CB -1.117 67.513 68.868 -0.396 0.000 0.548 170 T HN 0.507 nan 8.240 nan 0.000 0.197 171 I N 1.226 121.886 120.570 0.150 0.000 2.496 171 I HA -0.254 3.916 4.170 -0.000 0.000 0.220 171 I C 1.071 177.303 176.117 0.190 0.000 0.937 171 I CA 2.376 63.786 61.300 0.183 0.000 1.248 171 I CB -0.741 37.351 38.000 0.153 0.000 0.955 171 I HN 0.693 nan 8.210 nan 0.000 0.374 172 A N -1.275 121.607 122.820 0.103 0.000 2.483 172 A HA 0.982 5.302 4.320 -0.000 0.000 0.286 172 A C -0.697 176.848 177.584 -0.065 0.000 1.207 172 A CA -0.070 51.956 52.037 -0.019 0.000 0.764 172 A CB 1.068 19.889 19.000 -0.297 0.000 1.341 172 A HN 1.389 nan 8.150 nan 0.000 0.428 173 A N -1.634 121.112 122.820 -0.123 0.000 2.483 173 A HA 0.665 4.985 4.320 -0.000 0.000 0.294 173 A C -1.817 175.707 177.584 -0.100 0.000 1.077 173 A CA -0.100 51.886 52.037 -0.085 0.000 0.633 173 A CB 0.359 19.334 19.000 -0.042 0.000 1.318 173 A HN 1.774 nan 8.150 nan 0.000 0.455 174 V N -0.074 119.801 119.914 -0.065 0.000 2.888 174 V HA 0.755 4.875 4.120 -0.000 0.000 0.309 174 V C -0.351 175.725 176.094 -0.031 0.000 1.114 174 V CA -0.147 62.120 62.300 -0.055 0.000 0.940 174 V CB 1.549 33.337 31.823 -0.057 0.000 1.021 174 V HN 1.704 nan 8.190 nan 0.000 0.426 175 V N 1.239 121.139 119.914 -0.024 0.000 3.165 175 V HA 0.763 4.883 4.120 -0.000 0.000 0.309 175 V C -2.748 173.339 176.094 -0.011 0.000 1.267 175 V CA -2.532 59.759 62.300 -0.015 0.000 1.067 175 V CB 1.832 33.648 31.823 -0.013 0.000 1.082 175 V HN 0.679 nan 8.190 nan 0.000 0.451 176 P HA 0.157 nan 4.420 nan 0.000 0.266 176 P C -2.636 174.661 177.300 -0.004 0.000 1.180 176 P CA 0.102 63.199 63.100 -0.005 0.000 0.765 176 P CB -0.570 31.128 31.700 -0.003 0.000 0.806 177 P HA 0.274 nan 4.420 nan 0.000 0.292 177 P C -0.417 176.883 177.300 -0.000 0.000 1.283 177 P CA -0.502 62.597 63.100 -0.001 0.000 0.835 177 P CB 0.901 32.600 31.700 -0.001 0.000 1.017 178 E N 1.621 121.821 120.200 0.001 0.000 2.415 178 E HA 0.055 4.405 4.350 -0.000 0.000 0.260 178 E C -0.645 175.956 176.600 0.001 0.000 1.016 178 E CA 0.795 57.195 56.400 0.001 0.000 0.924 178 E CB -0.184 29.517 29.700 0.002 0.000 0.961 178 E HN 0.233 nan 8.360 nan 0.000 0.459 179 D N 3.523 123.923 120.400 0.001 0.000 2.629 179 D HA 0.116 4.756 4.640 -0.000 0.000 0.250 179 D C 0.612 176.912 176.300 0.001 0.000 1.126 179 D CA -0.508 53.492 54.000 0.001 0.000 0.852 179 D CB 1.853 42.653 40.800 0.000 0.000 1.335 179 D HN 0.286 nan 8.370 nan 0.000 0.518 180 V N 3.286 123.201 119.914 0.001 0.000 2.568 180 V HA -0.185 3.935 4.120 -0.000 0.000 0.253 180 V C 1.746 177.840 176.094 0.001 0.000 1.072 180 V CA 1.375 63.676 62.300 0.001 0.000 1.084 180 V CB -0.299 31.525 31.823 0.001 0.000 0.676 180 V HN 0.567 nan 8.190 nan 0.000 0.469 181 E N 0.569 120.770 120.200 0.001 0.000 2.495 181 E HA -0.069 4.281 4.350 -0.000 0.000 0.204 181 E C 0.444 177.044 176.600 0.001 0.000 1.163 181 E CA 0.390 56.791 56.400 0.001 0.000 0.922 181 E CB -0.290 29.411 29.700 0.001 0.000 0.918 181 E HN 0.593 nan 8.360 nan 0.000 0.537 182 K N 0.789 121.189 120.400 0.001 0.000 2.274 182 K HA 0.551 4.871 4.320 -0.000 0.000 0.262 182 K C -0.360 176.241 176.600 0.000 0.000 0.961 182 K CA -0.416 55.872 56.287 0.000 0.000 0.833 182 K CB 2.021 34.521 32.500 0.000 0.000 1.102 182 K HN -0.049 nan 8.250 nan 0.000 0.436 183 L N 1.343 122.567 121.223 0.000 0.000 2.540 183 L HA 0.800 5.140 4.340 -0.000 0.000 0.256 183 L C -1.817 175.054 176.870 0.000 0.000 1.001 183 L CA -0.385 54.455 54.840 0.000 0.000 0.843 183 L CB 2.081 44.140 42.059 0.000 0.000 1.436 183 L HN 0.867 nan 8.230 nan 0.000 0.410 184 A N 1.365 124.185 122.820 0.000 0.000 2.588 184 A HA 0.606 4.926 4.320 -0.000 0.000 0.309 184 A C 0.086 177.670 177.584 0.000 0.000 1.173 184 A CA 0.516 52.553 52.037 0.000 0.000 0.631 184 A CB 1.204 20.204 19.000 0.000 0.000 1.364 184 A HN 1.021 nan 8.150 nan 0.000 0.526 185 E N -1.731 118.469 120.200 -0.000 0.000 4.549 185 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 185 E C 0.144 176.744 176.600 -0.000 0.000 0.844 185 E CA 1.379 57.779 56.400 -0.000 0.000 2.448 185 E CB -1.538 28.162 29.700 -0.000 0.000 1.641 185 E HN 0.719 nan 8.360 nan 0.000 0.584 186 E N 0.000 120.200 120.200 0.000 0.000 2.725 186 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 186 E CA 0.000 56.400 56.400 0.000 0.000 0.976 186 E CB 0.000 29.700 29.700 0.000 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440