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 2wdn_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 AVVPPED 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 0.000 175.830 175.900 -0.117 0.000 1.272 3 Y CA 0.000 58.046 58.100 -0.091 0.000 1.940 3 Y CB 0.000 38.413 38.460 -0.079 0.000 1.050 4 R N 1.857 122.355 120.500 -0.004 0.000 2.774 4 R HA 0.875 5.215 4.340 0.000 0.000 0.272 4 R C -2.025 174.225 176.300 -0.085 0.000 1.000 4 R CA -1.230 54.824 56.100 -0.075 0.000 0.906 4 R CB 2.941 33.188 30.300 -0.088 0.000 1.227 4 R HN 0.469 nan 8.270 nan 0.000 0.468 5 L N 0.328 121.469 121.223 -0.137 0.000 2.479 5 L HA 0.459 4.799 4.340 0.000 0.000 0.255 5 L C -1.432 175.329 176.870 -0.181 0.000 1.026 5 L CA -0.681 54.082 54.840 -0.128 0.000 0.842 5 L CB 2.388 44.374 42.059 -0.122 0.000 1.444 5 L HN 0.543 nan 8.230 nan 0.000 0.409 6 K N 2.523 122.792 120.400 -0.218 0.000 2.526 6 K HA 0.686 5.006 4.320 0.000 0.000 0.214 6 K C -0.571 175.558 176.600 -0.785 0.000 1.088 6 K CA -0.342 55.710 56.287 -0.392 0.000 1.058 6 K CB 0.995 33.316 32.500 -0.297 0.000 1.653 6 K HN 0.618 nan 8.250 nan 0.000 0.521 7 A N 2.022 124.531 122.820 -0.518 0.000 2.440 7 A HA 0.309 4.629 4.320 0.000 0.000 0.251 7 A C -0.842 176.348 177.584 -0.657 0.000 1.089 7 A CA -0.072 51.669 52.037 -0.494 0.000 0.779 7 A CB -0.128 18.821 19.000 -0.085 0.000 1.022 7 A HN 0.490 nan 8.150 nan 0.000 0.492 8 Y N 0.948 121.007 120.300 -0.402 0.000 2.360 8 Y HA 0.386 4.936 4.550 0.000 0.000 0.337 8 Y C 0.524 176.189 175.900 -0.393 0.000 1.039 8 Y CA -0.789 57.037 58.100 -0.456 0.000 1.109 8 Y CB 0.506 38.636 38.460 -0.549 0.000 1.201 8 Y HN 0.675 nan 8.280 nan 0.000 0.458 9 Y N 2.272 122.518 120.300 -0.089 0.000 2.629 9 Y HA -0.092 4.458 4.550 0.000 0.000 0.354 9 Y C 0.899 176.852 175.900 0.088 0.000 1.268 9 Y CA 0.145 58.244 58.100 -0.002 0.000 1.475 9 Y CB 0.501 38.989 38.460 0.045 0.000 1.346 9 Y HN 0.529 nan 8.280 nan 0.000 0.685 10 R N 0.597 121.232 120.500 0.226 0.000 2.515 10 R HA 0.139 4.479 4.340 0.000 0.000 0.278 10 R C -0.908 175.447 176.300 0.091 0.000 1.107 10 R CA -0.522 55.710 56.100 0.220 0.000 0.945 10 R CB 1.443 31.882 30.300 0.231 0.000 1.219 10 R HN 0.651 nan 8.270 nan 0.000 0.434 11 E N 2.183 122.444 120.200 0.102 0.000 2.132 11 E HA 0.300 4.650 4.350 0.000 0.000 0.193 11 E C 0.244 176.872 176.600 0.047 0.000 0.951 11 E CA 0.488 56.921 56.400 0.055 0.000 0.843 11 E CB 0.611 30.350 29.700 0.064 0.000 0.807 11 E HN 0.733 nan 8.360 nan 0.000 0.467 12 G N -0.141 108.694 108.800 0.058 0.000 2.046 12 G HA2 0.415 4.375 3.960 0.000 0.000 0.245 12 G HA3 0.415 4.375 3.960 0.000 0.000 0.245 12 G C -1.456 173.463 174.900 0.033 0.000 1.723 12 G CA -0.734 44.391 45.100 0.042 0.000 0.909 12 G HN -0.004 nan 8.290 nan 0.000 0.737 13 E N 0.121 120.336 120.200 0.025 0.000 2.439 13 E HA 0.493 4.843 4.350 0.000 0.000 0.279 13 E C -0.680 175.920 176.600 -0.000 0.000 1.077 13 E CA -0.904 55.500 56.400 0.007 0.000 0.849 13 E CB 1.029 30.726 29.700 -0.006 0.000 1.408 13 E HN 0.483 nan 8.360 nan 0.000 0.457 14 K N 2.065 122.459 120.400 -0.011 0.000 2.351 14 K HA 0.152 4.472 4.320 0.000 0.000 0.287 14 K C -2.005 174.583 176.600 -0.020 0.000 1.068 14 K CA -1.052 55.227 56.287 -0.013 0.000 0.998 14 K CB 0.271 32.761 32.500 -0.017 0.000 0.968 14 K HN 0.156 nan 8.250 nan 0.000 0.464 15 P HA -0.188 nan 4.420 nan 0.000 0.227 15 P C 0.986 178.271 177.300 -0.025 0.000 1.145 15 P CA 1.051 64.145 63.100 -0.010 0.000 0.769 15 P CB 0.285 31.992 31.700 0.012 0.000 0.769 16 S N -1.164 114.521 115.700 -0.026 0.000 2.456 16 S HA 0.110 4.580 4.470 0.000 0.000 0.224 16 S C 1.874 176.451 174.600 -0.038 0.000 1.035 16 S CA 0.624 58.807 58.200 -0.029 0.000 0.940 16 S CB -0.561 62.626 63.200 -0.023 0.000 0.799 16 S HN 0.073 nan 8.310 nan 0.000 0.508 17 A N 0.765 123.560 122.820 -0.042 0.000 2.066 17 A HA 0.211 4.531 4.320 0.000 0.000 0.218 17 A C 1.799 179.337 177.584 -0.078 0.000 1.157 17 A CA 0.845 52.851 52.037 -0.052 0.000 0.670 17 A CB -0.382 18.590 19.000 -0.047 0.000 0.804 17 A HN 0.505 nan 8.150 nan 0.000 0.453 18 L N -0.924 120.244 121.223 -0.091 0.000 2.202 18 L HA 0.091 4.431 4.340 0.000 0.000 0.205 18 L C 2.480 179.289 176.870 -0.102 0.000 1.083 18 L CA 1.257 56.013 54.840 -0.140 0.000 0.790 18 L CB -0.399 41.564 42.059 -0.161 0.000 0.942 18 L HN 0.250 nan 8.230 nan 0.000 0.452 19 R N -0.985 119.473 120.500 -0.069 0.000 2.153 19 R HA 0.000 4.340 4.340 0.000 0.000 0.218 19 R C 2.271 178.543 176.300 -0.047 0.000 1.072 19 R CA 0.389 56.456 56.100 -0.055 0.000 0.990 19 R CB -0.210 30.062 30.300 -0.047 0.000 0.889 19 R HN 0.225 nan 8.270 nan 0.000 0.452 20 R N 0.805 121.277 120.500 -0.048 0.000 2.097 20 R HA -0.186 4.154 4.340 0.000 0.000 0.236 20 R C 1.962 178.239 176.300 -0.038 0.000 1.135 20 R CA 1.935 58.011 56.100 -0.039 0.000 0.934 20 R CB -0.251 30.026 30.300 -0.040 0.000 0.846 20 R HN 0.211 nan 8.270 nan 0.000 0.431 21 A N -1.134 121.656 122.820 -0.051 0.000 2.260 21 A HA 0.173 4.493 4.320 0.000 0.000 0.208 21 A C 1.378 178.943 177.584 -0.031 0.000 1.588 21 A CA 1.262 53.272 52.037 -0.045 0.000 0.600 21 A CB -0.584 18.376 19.000 -0.067 0.000 1.142 21 A HN 0.496 nan 8.150 nan 0.000 0.494 22 G N -1.601 107.178 108.800 -0.034 0.000 5.364 22 G HA2 0.401 4.361 3.960 0.000 0.000 0.220 22 G HA3 0.401 4.361 3.960 0.000 0.000 0.220 22 G C -0.692 174.227 174.900 0.032 0.000 0.838 22 G CA -0.328 44.775 45.100 0.005 0.000 0.727 22 G HN 0.255 nan 8.290 nan 0.000 0.303 23 K N 1.342 121.720 120.400 -0.036 0.000 2.457 23 K HA 0.422 4.742 4.320 0.000 0.000 0.226 23 K C 0.026 176.637 176.600 0.019 0.000 1.114 23 K CA -0.653 55.623 56.287 -0.018 0.000 1.089 23 K CB 1.204 33.404 32.500 -0.499 0.000 1.739 23 K HN 0.232 nan 8.250 nan 0.000 0.473 24 L N 2.487 123.739 121.223 0.049 0.000 2.628 24 L HA 0.080 4.420 4.340 0.000 0.000 0.274 24 L C -2.390 174.460 176.870 -0.032 0.000 1.209 24 L CA -1.086 53.731 54.840 -0.038 0.000 0.930 24 L CB 0.062 42.049 42.059 -0.120 0.000 1.183 24 L HN 0.312 nan 8.230 nan 0.000 0.492 25 P HA 0.323 nan 4.420 nan 0.000 0.271 25 P C -0.329 176.681 177.300 -0.483 0.000 1.220 25 P CA 0.030 63.044 63.100 -0.145 0.000 0.768 25 P CB 1.024 32.681 31.700 -0.071 0.000 0.848 26 G N 0.924 109.453 108.800 -0.453 0.000 2.788 26 G HA2 0.647 4.607 3.960 0.000 0.000 0.293 26 G HA3 0.647 4.607 3.960 0.000 0.000 0.293 26 G C -1.815 172.861 174.900 -0.374 0.000 1.392 26 G CA -0.645 44.034 45.100 -0.700 0.000 0.810 26 G HN 0.497 nan 8.290 nan 0.000 0.508 27 V N 0.308 120.046 119.914 -0.294 0.000 3.000 27 V HA 0.697 4.817 4.120 0.000 0.000 0.300 27 V C -1.048 174.961 176.094 -0.142 0.000 1.251 27 V CA -0.847 61.419 62.300 -0.055 0.000 0.972 27 V CB 2.051 33.963 31.823 0.149 0.000 1.065 27 V HN 1.056 nan 8.190 nan 0.000 0.431 28 M N 6.660 126.257 119.600 -0.005 0.000 2.311 28 M HA 0.881 5.361 4.480 0.000 0.000 0.325 28 M C -1.476 174.878 176.300 0.090 0.000 1.061 28 M CA -0.487 54.832 55.300 0.031 0.000 0.957 28 M CB 1.857 34.567 32.600 0.183 0.000 1.646 28 M HN 0.755 nan 8.290 nan 0.000 0.434 29 Y N 0.337 120.777 120.300 0.233 0.000 2.604 29 Y HA 0.756 5.306 4.550 0.000 0.000 0.331 29 Y C -1.834 174.248 175.900 0.303 0.000 1.158 29 Y CA -1.731 56.480 58.100 0.186 0.000 1.056 29 Y CB 0.721 39.232 38.460 0.084 0.000 1.330 29 Y HN 0.949 nan 8.280 nan 0.000 0.457 30 N N 0.449 119.437 118.700 0.480 0.000 3.243 30 N HA 0.290 5.030 4.740 0.000 0.000 0.280 30 N C 0.055 175.619 175.510 0.090 0.000 1.545 30 N CA -1.004 52.332 53.050 0.477 0.000 0.854 30 N CB 1.560 40.261 38.487 0.358 0.000 1.612 30 N HN 0.805 nan 8.380 nan 0.000 0.577 31 R N -0.471 119.957 120.500 -0.120 0.000 2.249 31 R HA -0.122 4.218 4.340 0.000 0.000 0.230 31 R C 0.394 176.505 176.300 -0.314 0.000 1.121 31 R CA 1.630 57.550 56.100 -0.300 0.000 0.997 31 R CB -0.207 29.852 30.300 -0.401 0.000 0.867 31 R HN 0.570 nan 8.270 nan 0.000 0.465 32 H N -1.920 117.220 119.070 0.117 0.000 2.800 32 H HA 0.101 4.657 4.556 0.000 0.000 0.257 32 H C 0.484 175.870 175.328 0.096 0.000 0.967 32 H CA -0.259 55.841 56.048 0.087 0.000 1.192 32 H CB -0.040 29.766 29.762 0.072 0.000 1.441 32 H HN 0.079 nan 8.280 nan 0.000 0.461 33 L N 1.709 123.050 121.223 0.197 0.000 2.365 33 L HA 0.481 4.821 4.340 0.000 0.000 0.267 33 L C -0.604 176.379 176.870 0.188 0.000 1.033 33 L CA -0.548 54.402 54.840 0.183 0.000 0.802 33 L CB 1.518 43.693 42.059 0.193 0.000 1.267 33 L HN 0.234 nan 8.230 nan 0.000 0.457 34 N N 1.325 120.132 118.700 0.178 0.000 4.036 34 N HA 0.276 5.016 4.740 0.000 0.000 0.178 34 N C -1.832 173.757 175.510 0.132 0.000 1.378 34 N CA -0.407 52.765 53.050 0.203 0.000 0.851 34 N CB 0.339 38.910 38.487 0.140 0.000 1.714 34 N HN 0.515 nan 8.380 nan 0.000 0.771 35 R N 1.267 121.842 120.500 0.125 0.000 2.854 35 R HA 0.544 4.884 4.340 0.000 0.000 0.271 35 R C -0.549 175.772 176.300 0.036 0.000 0.994 35 R CA -0.629 55.481 56.100 0.016 0.000 0.945 35 R CB 1.422 31.677 30.300 -0.075 0.000 1.194 35 R HN 0.625 nan 8.270 nan 0.000 0.476 36 K N 0.388 120.770 120.400 -0.030 0.000 2.159 36 K HA 0.606 4.926 4.320 0.000 0.000 0.266 36 K C 0.114 176.741 176.600 0.045 0.000 0.975 36 K CA -0.738 55.568 56.287 0.031 0.000 0.865 36 K CB 1.610 34.135 32.500 0.041 0.000 1.087 36 K HN 0.348 nan 8.250 nan 0.000 0.446 37 V N -0.696 119.279 119.914 0.102 0.000 3.112 37 V HA 0.696 4.816 4.120 0.000 0.000 0.310 37 V C -1.957 174.247 176.094 0.184 0.000 1.364 37 V CA -1.052 61.338 62.300 0.150 0.000 1.058 37 V CB 1.523 33.450 31.823 0.174 0.000 1.079 37 V HN 0.951 nan 8.190 nan 0.000 0.463 38 Y N 0.730 121.122 120.300 0.153 0.000 2.441 38 Y HA 0.886 5.436 4.550 0.000 0.000 0.334 38 Y C -0.612 175.405 175.900 0.195 0.000 1.061 38 Y CA -0.537 57.639 58.100 0.126 0.000 1.032 38 Y CB 0.861 39.394 38.460 0.122 0.000 1.266 38 Y HN 1.076 nan 8.280 nan 0.000 0.441 39 V N -0.289 119.847 119.914 0.371 0.000 4.263 39 V HA 0.628 4.748 4.120 0.000 0.000 0.280 39 V C -0.806 175.528 176.094 0.400 0.000 1.327 39 V CA -0.423 62.075 62.300 0.330 0.000 0.863 39 V CB 1.608 33.665 31.823 0.391 0.000 1.289 39 V HN 0.885 nan 8.190 nan 0.000 0.450 40 D N -0.627 119.966 120.400 0.320 0.000 2.278 40 D HA 0.383 5.023 4.640 0.000 0.000 0.245 40 D C 1.050 177.464 176.300 0.190 0.000 1.052 40 D CA -0.379 53.779 54.000 0.262 0.000 0.834 40 D CB 1.983 42.932 40.800 0.248 0.000 1.194 40 D HN 0.596 nan 8.370 nan 0.000 0.481 41 L N 2.925 124.217 121.223 0.115 0.000 2.351 41 L HA -0.161 4.179 4.340 0.000 0.000 0.220 41 L C 1.954 178.869 176.870 0.074 0.000 1.127 41 L CA 0.782 55.652 54.840 0.051 0.000 0.786 41 L CB -0.092 41.978 42.059 0.020 0.000 0.914 41 L HN 0.310 nan 8.230 nan 0.000 0.443 42 V N -1.880 118.104 119.914 0.116 0.000 3.219 42 V HA -0.012 4.108 4.120 0.000 0.000 0.240 42 V C 2.062 178.256 176.094 0.167 0.000 1.222 42 V CA 0.433 62.805 62.300 0.121 0.000 1.181 42 V CB 0.555 32.433 31.823 0.091 0.000 0.941 42 V HN 0.281 nan 8.190 nan 0.000 0.471 43 E N 0.104 120.413 120.200 0.180 0.000 2.026 43 E HA -0.297 4.053 4.350 0.000 0.000 0.206 43 E C 1.984 178.728 176.600 0.239 0.000 1.028 43 E CA 2.273 58.782 56.400 0.182 0.000 0.845 43 E CB -0.393 29.415 29.700 0.179 0.000 0.772 43 E HN 0.596 nan 8.360 nan 0.000 0.462 44 F N 2.405 122.428 119.950 0.122 0.000 2.115 44 F HA -0.294 4.233 4.527 0.000 0.000 0.300 44 F C 2.005 177.904 175.800 0.166 0.000 1.092 44 F CA 2.029 60.124 58.000 0.159 0.000 1.245 44 F CB -0.421 38.686 39.000 0.179 0.000 0.995 44 F HN 0.019 nan 8.300 nan 0.000 0.481 45 D N 0.238 120.942 120.400 0.507 0.000 2.104 45 D HA -0.197 4.443 4.640 0.000 0.000 0.194 45 D C 2.106 178.567 176.300 0.267 0.000 0.994 45 D CA 1.580 55.790 54.000 0.349 0.000 0.830 45 D CB -0.192 40.711 40.800 0.170 0.000 0.959 45 D HN 0.349 nan 8.370 nan 0.000 0.452 46 K N -0.224 120.295 120.400 0.198 0.000 2.209 46 K HA -0.063 4.257 4.320 0.000 0.000 0.204 46 K C 2.113 178.796 176.600 0.139 0.000 1.048 46 K CA 0.551 56.928 56.287 0.150 0.000 0.940 46 K CB 0.278 32.852 32.500 0.123 0.000 0.729 46 K HN 0.092 nan 8.250 nan 0.000 0.451 47 V N 0.748 120.737 119.914 0.126 0.000 2.249 47 V HA -0.201 3.919 4.120 0.000 0.000 0.239 47 V C 1.902 177.984 176.094 -0.020 0.000 1.038 47 V CA 1.454 63.772 62.300 0.029 0.000 1.005 47 V CB -0.629 31.141 31.823 -0.089 0.000 0.646 47 V HN 0.151 nan 8.190 nan 0.000 0.455 48 F N 1.641 121.516 119.950 -0.125 0.000 2.087 48 F HA -0.217 4.310 4.527 0.000 0.000 0.299 48 F C 2.617 178.422 175.800 0.008 0.000 1.100 48 F CA 1.700 59.673 58.000 -0.046 0.000 1.226 48 F CB -0.360 38.804 39.000 0.273 0.000 0.983 48 F HN -0.029 nan 8.300 nan 0.000 0.479 49 R N 0.413 121.162 120.500 0.416 0.000 2.226 49 R HA -0.190 4.150 4.340 0.000 0.000 0.246 49 R C 1.853 178.233 176.300 0.134 0.000 1.161 49 R CA 1.768 58.041 56.100 0.288 0.000 0.997 49 R CB -0.778 29.636 30.300 0.190 0.000 0.870 49 R HN 0.548 nan 8.270 nan 0.000 0.465 50 Q N -1.415 118.389 119.800 0.006 0.000 2.527 50 Q HA 0.269 4.609 4.340 0.000 0.000 0.194 50 Q C 2.167 177.964 176.000 -0.339 0.000 0.963 50 Q CA 0.375 56.096 55.803 -0.136 0.000 0.861 50 Q CB -0.355 28.273 28.738 -0.183 0.000 1.051 50 Q HN 0.155 nan 8.270 nan 0.000 0.605 51 A N 1.363 123.800 122.820 -0.638 0.000 1.894 51 A HA -0.332 3.988 4.320 0.000 0.000 0.220 51 A C 1.539 178.811 177.584 -0.520 0.000 1.237 51 A CA 2.254 53.925 52.037 -0.610 0.000 0.660 51 A CB -1.129 17.588 19.000 -0.472 0.000 0.835 51 A HN 0.438 nan 8.150 nan 0.000 0.461 52 S N -2.071 113.171 115.700 -0.764 0.000 4.059 52 S HA -0.273 4.197 4.470 0.000 0.000 0.624 52 S C -0.137 173.863 174.600 -0.999 0.000 2.019 52 S CA 1.840 59.329 58.200 -1.185 0.000 4.197 52 S CB -1.613 61.220 63.200 -0.612 0.000 0.215 52 S HN 1.531 nan 8.310 nan 0.000 0.609 53 I N 1.478 121.415 120.570 -1.055 0.000 2.854 53 I HA 0.577 4.747 4.170 0.000 0.000 0.280 53 I C -0.035 175.496 176.117 -0.977 0.000 1.482 53 I CA -0.267 60.583 61.300 -0.750 0.000 0.884 53 I CB 1.211 38.947 38.000 -0.440 0.000 1.600 53 I HN 0.592 nan 8.210 nan 0.000 0.585 54 H N 0.277 119.076 119.070 -0.452 0.000 3.935 54 H HA 0.333 4.889 4.556 0.000 0.000 0.261 54 H C 0.240 175.293 175.328 -0.458 0.000 1.102 54 H CA 0.074 55.840 56.048 -0.470 0.000 1.176 54 H CB 0.786 30.175 29.762 -0.622 0.000 1.434 54 H HN 0.399 nan 8.280 nan 0.000 0.778 55 H N -0.105 118.982 119.070 0.028 0.000 3.436 55 H HA 0.611 5.167 4.556 0.000 0.000 0.312 55 H C -0.167 175.154 175.328 -0.011 0.000 1.675 55 H CA -0.890 55.182 56.048 0.040 0.000 1.361 55 H CB 1.008 30.838 29.762 0.113 0.000 1.731 55 H HN -0.183 nan 8.280 nan 0.000 0.732 56 V N 1.869 121.875 119.914 0.154 0.000 2.715 56 V HA 0.225 4.345 4.120 0.000 0.000 0.310 56 V C -0.176 175.918 176.094 0.001 0.000 1.054 56 V CA -0.805 61.513 62.300 0.028 0.000 0.928 56 V CB 2.256 34.078 31.823 -0.001 0.000 1.007 56 V HN 0.393 nan 8.190 nan 0.000 0.437 57 I N 4.044 124.548 120.570 -0.109 0.000 2.307 57 I HA 0.283 4.453 4.170 0.000 0.000 0.287 57 I C 0.014 176.002 176.117 -0.216 0.000 1.054 57 I CA -0.545 60.636 61.300 -0.198 0.000 1.218 57 I CB 0.978 38.735 38.000 -0.405 0.000 1.398 57 I HN 0.205 nan 8.210 nan 0.000 0.475 58 V N 7.544 127.369 119.914 -0.149 0.000 2.439 58 V HA 0.237 4.357 4.120 0.000 0.000 0.271 58 V C 0.611 176.596 176.094 -0.182 0.000 1.040 58 V CA -0.194 62.020 62.300 -0.143 0.000 1.002 58 V CB 0.638 32.397 31.823 -0.106 0.000 1.000 58 V HN 0.453 nan 8.190 nan 0.000 0.477 59 L N 4.779 125.883 121.223 -0.198 0.000 2.332 59 L HA 0.719 5.059 4.340 0.000 0.000 0.269 59 L C 0.009 176.783 176.870 -0.160 0.000 1.016 59 L CA -0.663 54.049 54.840 -0.212 0.000 0.809 59 L CB 1.821 43.728 42.059 -0.254 0.000 1.280 59 L HN 0.578 nan 8.230 nan 0.000 0.447 60 E N 1.446 121.541 120.200 -0.175 0.000 2.314 60 E HA 0.510 4.860 4.350 0.000 0.000 0.272 60 E C -1.605 174.878 176.600 -0.196 0.000 0.884 60 E CA -0.825 55.482 56.400 -0.156 0.000 0.753 60 E CB 2.828 32.448 29.700 -0.133 0.000 1.213 60 E HN 0.189 nan 8.360 nan 0.000 0.432 61 L N 2.778 123.890 121.223 -0.186 0.000 2.307 61 L HA 0.315 4.655 4.340 0.000 0.000 0.284 61 L C -1.827 174.928 176.870 -0.192 0.000 1.023 61 L CA -2.159 52.527 54.840 -0.258 0.000 0.810 61 L CB 0.948 42.793 42.059 -0.357 0.000 1.231 61 L HN 0.355 nan 8.230 nan 0.000 0.423 62 P HA -0.086 nan 4.420 nan 0.000 0.231 62 P C 0.096 177.358 177.300 -0.065 0.000 1.154 62 P CA 1.154 64.235 63.100 -0.032 0.000 0.762 62 P CB 0.291 32.038 31.700 0.079 0.000 0.790 63 D N -2.840 117.483 120.400 -0.128 0.000 2.582 63 D HA 0.236 4.876 4.640 0.000 0.000 0.246 63 D C 1.442 177.695 176.300 -0.078 0.000 1.334 63 D CA 0.448 54.393 54.000 -0.092 0.000 0.805 63 D CB 1.063 41.804 40.800 -0.100 0.000 1.087 63 D HN 0.138 nan 8.370 nan 0.000 0.499 64 G N 0.663 109.413 108.800 -0.083 0.000 2.697 64 G HA2 -0.225 3.735 3.960 0.000 0.000 0.200 64 G HA3 -0.225 3.735 3.960 0.000 0.000 0.200 64 G C 0.534 175.392 174.900 -0.069 0.000 1.106 64 G CA -0.577 44.486 45.100 -0.062 0.000 0.748 64 G HN 0.133 nan 8.290 nan 0.000 0.503 65 Q N 0.536 120.284 119.800 -0.087 0.000 2.730 65 Q HA 0.417 4.757 4.340 0.000 0.000 0.255 65 Q C 0.271 176.224 176.000 -0.079 0.000 1.155 65 Q CA 1.473 57.232 55.803 -0.073 0.000 1.035 65 Q CB 0.655 29.346 28.738 -0.078 0.000 1.335 65 Q HN 0.957 nan 8.270 nan 0.000 0.556 66 S N 0.128 115.791 115.700 -0.062 0.000 2.486 66 S HA 0.339 4.809 4.470 0.000 0.000 0.184 66 S C -1.785 172.782 174.600 -0.055 0.000 0.774 66 S CA -0.484 57.674 58.200 -0.070 0.000 0.995 66 S CB -0.383 62.777 63.200 -0.066 0.000 1.427 66 S HN 0.308 nan 8.310 nan 0.000 0.398 67 L N 5.211 126.402 121.223 -0.053 0.000 2.325 67 L HA 0.713 5.053 4.340 0.000 0.000 0.278 67 L C -1.966 174.862 176.870 -0.070 0.000 1.023 67 L CA -1.823 52.993 54.840 -0.040 0.000 0.811 67 L CB 1.143 43.202 42.059 -0.000 0.000 1.249 67 L HN 0.369 nan 8.230 nan 0.000 0.431 68 P HA 0.366 nan 4.420 nan 0.000 0.279 68 P C -0.945 176.296 177.300 -0.097 0.000 1.239 68 P CA -0.218 62.829 63.100 -0.089 0.000 0.789 68 P CB 1.330 32.982 31.700 -0.079 0.000 0.933 69 T N -0.327 114.158 114.554 -0.115 0.000 2.769 69 T HA 0.649 4.999 4.350 0.000 0.000 0.306 69 T C -1.125 173.537 174.700 -0.062 0.000 1.400 69 T CA -0.821 61.228 62.100 -0.085 0.000 1.007 69 T CB 1.197 69.999 68.868 -0.110 0.000 1.392 69 T HN 0.352 nan 8.240 nan 0.000 0.500 70 L N 1.830 123.086 121.223 0.055 0.000 2.505 70 L HA 0.563 4.903 4.340 0.000 0.000 0.266 70 L C -0.212 176.796 176.870 0.229 0.000 0.954 70 L CA -1.349 53.542 54.840 0.084 0.000 0.852 70 L CB 2.193 44.298 42.059 0.075 0.000 1.282 70 L HN 0.923 nan 8.230 nan 0.000 0.403 71 V N 1.288 121.343 119.914 0.235 0.000 2.617 71 V HA 0.142 4.262 4.120 0.000 0.000 0.304 71 V C 0.980 177.209 176.094 0.225 0.000 1.040 71 V CA -0.091 62.419 62.300 0.350 0.000 1.149 71 V CB 0.573 32.599 31.823 0.338 0.000 0.914 71 V HN 0.854 nan 8.190 nan 0.000 0.487 72 R N 3.343 123.966 120.500 0.204 0.000 2.023 72 R HA 0.199 4.539 4.340 0.000 0.000 0.217 72 R C 0.688 177.073 176.300 0.142 0.000 1.255 72 R CA 1.394 57.590 56.100 0.160 0.000 0.981 72 R CB -0.201 30.183 30.300 0.139 0.000 0.853 72 R HN 1.046 nan 8.270 nan 0.000 0.463 73 Q N 0.328 120.205 119.800 0.128 0.000 2.331 73 Q HA 0.512 4.852 4.340 0.000 0.000 0.272 73 Q C -1.048 175.016 176.000 0.108 0.000 1.062 73 Q CA -0.783 55.086 55.803 0.110 0.000 0.806 73 Q CB 2.461 31.241 28.738 0.069 0.000 1.312 73 Q HN -0.078 nan 8.270 nan 0.000 0.431 74 V N 1.451 121.426 119.914 0.102 0.000 2.465 74 V HA 0.451 4.571 4.120 0.000 0.000 0.279 74 V C -0.489 175.601 176.094 -0.006 0.000 1.045 74 V CA -0.770 61.552 62.300 0.037 0.000 0.938 74 V CB 0.750 32.573 31.823 0.000 0.000 0.986 74 V HN 0.711 nan 8.190 nan 0.000 0.467 75 N N 3.621 122.304 118.700 -0.027 0.000 2.443 75 N HA 0.782 5.522 4.740 0.000 0.000 0.293 75 N C -0.753 174.721 175.510 -0.059 0.000 1.159 75 N CA -0.602 52.430 53.050 -0.030 0.000 0.904 75 N CB 1.677 40.159 38.487 -0.009 0.000 1.214 75 N HN 0.480 nan 8.380 nan 0.000 0.513 76 L N -0.167 121.025 121.223 -0.052 0.000 2.223 76 L HA 0.538 4.878 4.340 0.000 0.000 0.243 76 L C -0.803 176.038 176.870 -0.048 0.000 1.105 76 L CA -0.527 54.276 54.840 -0.062 0.000 0.943 76 L CB 1.194 43.217 42.059 -0.060 0.000 1.542 76 L HN 0.561 nan 8.230 nan 0.000 0.437 77 D N -0.492 119.879 120.400 -0.048 0.000 2.542 77 D HA 0.233 4.873 4.640 0.000 0.000 0.252 77 D C 0.344 176.624 176.300 -0.034 0.000 1.222 77 D CA -0.317 53.660 54.000 -0.039 0.000 0.895 77 D CB 1.097 41.873 40.800 -0.040 0.000 1.207 77 D HN 0.234 nan 8.370 nan 0.000 0.558 78 K N 2.456 122.840 120.400 -0.028 0.000 2.589 78 K HA -0.033 4.287 4.320 0.000 0.000 0.195 78 K C 0.068 176.655 176.600 -0.022 0.000 1.040 78 K CA 0.440 56.713 56.287 -0.024 0.000 0.950 78 K CB -0.219 32.269 32.500 -0.020 0.000 0.781 78 K HN 0.333 nan 8.250 nan 0.000 0.486 79 R N 1.295 121.781 120.500 -0.023 0.000 2.288 79 R HA 0.212 4.552 4.340 0.000 0.000 0.326 79 R C -0.100 176.186 176.300 -0.023 0.000 0.959 79 R CA -0.568 55.520 56.100 -0.021 0.000 0.834 79 R CB 0.794 31.083 30.300 -0.019 0.000 1.157 79 R HN 0.014 nan 8.270 nan 0.000 0.470 80 R N 1.561 122.049 120.500 -0.020 0.000 3.146 80 R HA -0.202 4.138 4.340 0.000 0.000 0.250 80 R C -0.361 175.921 176.300 -0.030 0.000 0.912 80 R CA 0.574 56.661 56.100 -0.021 0.000 0.633 80 R CB -1.805 28.484 30.300 -0.020 0.000 1.180 80 R HN 0.860 nan 8.270 nan 0.000 0.464 81 R N 0.330 120.811 120.500 -0.032 0.000 4.237 81 R HA -0.129 4.211 4.340 0.000 0.000 0.171 81 R C -0.048 176.218 176.300 -0.058 0.000 0.417 81 R CA 1.021 57.095 56.100 -0.044 0.000 0.895 81 R CB 0.166 30.441 30.300 -0.041 0.000 1.009 81 R HN 0.448 nan 8.270 nan 0.000 0.271 82 R N 4.316 124.775 120.500 -0.068 0.000 2.673 82 R HA 0.406 4.746 4.340 0.000 0.000 0.281 82 R C -2.503 173.730 176.300 -0.111 0.000 0.991 82 R CA -2.469 53.581 56.100 -0.084 0.000 0.896 82 R CB 2.122 32.384 30.300 -0.064 0.000 1.201 82 R HN 0.457 nan 8.270 nan 0.000 0.457 83 P HA -0.027 nan 4.420 nan 0.000 0.265 83 P C -0.518 176.689 177.300 -0.155 0.000 1.193 83 P CA 0.194 63.171 63.100 -0.206 0.000 0.765 83 P CB 1.126 32.624 31.700 -0.335 0.000 0.823 84 E N 1.188 121.315 120.200 -0.121 0.000 2.075 84 E HA 0.024 4.374 4.350 0.000 0.000 0.193 84 E C 0.411 176.986 176.600 -0.041 0.000 0.950 84 E CA 0.979 57.341 56.400 -0.063 0.000 0.859 84 E CB 0.147 29.831 29.700 -0.027 0.000 0.846 84 E HN 0.614 nan 8.360 nan 0.000 0.467 85 H N -0.571 118.410 119.070 -0.150 0.000 2.980 85 H HA 0.476 5.032 4.556 0.000 0.000 0.367 85 H C -1.348 173.861 175.328 -0.199 0.000 1.206 85 H CA -0.799 55.155 56.048 -0.157 0.000 1.126 85 H CB 1.922 31.625 29.762 -0.099 0.000 1.838 85 H HN -0.093 nan 8.280 nan 0.000 0.552 86 V N 0.595 120.403 119.914 -0.177 0.000 2.852 86 V HA 0.365 4.485 4.120 0.000 0.000 0.300 86 V C -1.102 174.805 176.094 -0.311 0.000 1.205 86 V CA -1.044 61.180 62.300 -0.126 0.000 0.940 86 V CB 1.671 33.356 31.823 -0.230 0.000 1.047 86 V HN 0.647 nan 8.190 nan 0.000 0.429 87 D N 3.782 124.113 120.400 -0.115 0.000 2.283 87 D HA 0.692 5.332 4.640 0.000 0.000 0.248 87 D C -0.852 175.300 176.300 -0.246 0.000 1.072 87 D CA 0.181 54.041 54.000 -0.234 0.000 0.929 87 D CB 1.351 42.106 40.800 -0.074 0.000 1.182 87 D HN 0.582 nan 8.370 nan 0.000 0.433 88 F N 1.085 120.944 119.950 -0.153 0.000 2.507 88 F HA 0.292 4.819 4.527 0.000 0.000 0.328 88 F C -0.471 175.302 175.800 -0.044 0.000 1.136 88 F CA -1.226 56.746 58.000 -0.048 0.000 0.930 88 F CB 1.360 40.348 39.000 -0.020 0.000 1.166 88 F HN 0.216 nan 8.300 nan 0.000 0.436 89 F N 5.113 125.121 119.950 0.097 0.000 2.368 89 F HA 0.375 4.902 4.527 0.000 0.000 0.362 89 F C -0.046 175.799 175.800 0.074 0.000 1.137 89 F CA -0.988 57.060 58.000 0.080 0.000 1.161 89 F CB 0.640 39.714 39.000 0.123 0.000 1.265 89 F HN 0.068 nan 8.300 nan 0.000 0.530 90 V N 7.858 127.942 119.914 0.284 0.000 2.420 90 V HA -0.115 4.005 4.120 0.000 0.000 0.274 90 V C 0.661 176.619 176.094 -0.227 0.000 1.003 90 V CA 0.225 62.549 62.300 0.041 0.000 1.092 90 V CB -0.394 31.506 31.823 0.128 0.000 1.002 90 V HN 0.566 nan 8.190 nan 0.000 0.473 91 L N 4.516 125.581 121.223 -0.264 0.000 2.439 91 L HA 0.280 4.620 4.340 0.000 0.000 0.269 91 L C 0.957 177.721 176.870 -0.177 0.000 1.179 91 L CA 0.524 55.167 54.840 -0.328 0.000 0.828 91 L CB 0.858 42.783 42.059 -0.223 0.000 1.106 91 L HN 0.748 nan 8.230 nan 0.000 0.467 92 S N 0.258 115.859 115.700 -0.163 0.000 3.906 92 S HA 0.260 4.730 4.470 0.000 0.000 0.188 92 S C -0.270 174.299 174.600 -0.052 0.000 1.054 92 S CA -0.083 58.085 58.200 -0.054 0.000 1.503 92 S CB 0.666 63.878 63.200 0.020 0.000 1.144 92 S HN 0.787 nan 8.310 nan 0.000 0.833 93 D N 0.502 120.886 120.400 -0.026 0.000 2.672 93 D HA 0.299 4.939 4.640 0.000 0.000 0.287 93 D C -1.282 175.015 176.300 -0.006 0.000 1.559 93 D CA -0.187 53.801 54.000 -0.020 0.000 0.796 93 D CB 0.627 41.422 40.800 -0.008 0.000 1.181 93 D HN 0.144 nan 8.370 nan 0.000 0.458 94 E N 1.198 121.393 120.200 -0.009 0.000 2.194 94 E HA 0.187 4.537 4.350 0.000 0.000 0.284 94 E C -2.143 174.465 176.600 0.013 0.000 1.035 94 E CA -2.363 54.048 56.400 0.019 0.000 0.836 94 E CB 0.772 30.499 29.700 0.045 0.000 1.070 94 E HN -0.008 nan 8.360 nan 0.000 0.401 95 P HA -0.085 nan 4.420 nan 0.000 0.218 95 P C -0.349 176.979 177.300 0.047 0.000 1.473 95 P CA 0.320 63.436 63.100 0.026 0.000 0.957 95 P CB -0.227 31.488 31.700 0.024 0.000 1.772 96 V N 0.131 120.083 119.914 0.062 0.000 3.133 96 V HA 0.067 4.187 4.120 0.000 0.000 0.305 96 V C 1.083 177.228 176.094 0.085 0.000 1.084 96 V CA -0.265 62.111 62.300 0.127 0.000 1.089 96 V CB 0.782 32.747 31.823 0.238 0.000 1.073 96 V HN 0.241 nan 8.190 nan 0.000 0.477 97 E N 2.587 122.839 120.200 0.088 0.000 2.250 97 E HA 0.750 5.100 4.350 0.000 0.000 0.265 97 E C -0.529 176.095 176.600 0.040 0.000 1.033 97 E CA -0.648 55.767 56.400 0.025 0.000 0.888 97 E CB 1.779 31.460 29.700 -0.031 0.000 1.151 97 E HN 0.721 nan 8.360 nan 0.000 0.412 98 M N -0.268 119.324 119.600 -0.014 0.000 2.319 98 M HA 0.309 4.789 4.480 0.000 0.000 0.265 98 M C -1.836 174.482 176.300 0.030 0.000 1.038 98 M CA -0.774 54.554 55.300 0.047 0.000 0.946 98 M CB 0.671 33.320 32.600 0.082 0.000 1.984 98 M HN 0.312 nan 8.290 nan 0.000 0.482 99 Y N 1.829 122.177 120.300 0.081 0.000 2.683 99 Y HA 0.467 5.017 4.550 0.000 0.000 0.340 99 Y C 0.288 176.265 175.900 0.128 0.000 1.245 99 Y CA 0.043 58.205 58.100 0.103 0.000 1.485 99 Y CB 0.673 39.206 38.460 0.122 0.000 1.328 99 Y HN 0.549 nan 8.280 nan 0.000 0.603 100 V N 3.694 123.758 119.914 0.250 0.000 2.925 100 V HA 0.368 4.488 4.120 0.000 0.000 0.311 100 V C -2.425 173.752 176.094 0.138 0.000 1.104 100 V CA -2.534 59.886 62.300 0.201 0.000 0.954 100 V CB 2.181 34.084 31.823 0.133 0.000 1.022 100 V HN 0.516 nan 8.190 nan 0.000 0.427 101 P HA 0.396 nan 4.420 nan 0.000 0.272 101 P C -1.134 176.227 177.300 0.102 0.000 1.230 101 P CA -0.035 63.059 63.100 -0.009 0.000 0.788 101 P CB 0.573 32.190 31.700 -0.137 0.000 0.949 102 L N 1.374 122.659 121.223 0.102 0.000 2.230 102 L HA 0.654 4.994 4.340 0.000 0.000 0.255 102 L C 0.254 177.174 176.870 0.085 0.000 1.039 102 L CA -0.733 54.170 54.840 0.105 0.000 0.846 102 L CB 0.939 43.047 42.059 0.083 0.000 1.419 102 L HN 0.142 nan 8.230 nan 0.000 0.435 103 R N 0.665 121.203 120.500 0.063 0.000 2.750 103 R HA 0.655 4.995 4.340 0.000 0.000 0.281 103 R C -1.310 175.147 176.300 0.261 0.000 0.972 103 R CA -0.432 55.617 56.100 -0.085 0.000 0.912 103 R CB 1.771 31.849 30.300 -0.370 0.000 1.187 103 R HN 0.688 nan 8.270 nan 0.000 0.464 104 F N -2.015 117.857 119.950 -0.131 0.000 2.429 104 F HA 0.194 4.721 4.527 0.000 0.000 0.358 104 F C -0.701 175.060 175.800 -0.064 0.000 1.341 104 F CA -0.940 57.010 58.000 -0.083 0.000 1.012 104 F CB -0.443 38.520 39.000 -0.062 0.000 1.483 104 F HN 0.121 nan 8.300 nan 0.000 0.491 105 V N 1.948 121.773 119.914 -0.149 0.000 2.432 105 V HA 0.835 4.955 4.120 0.000 0.000 0.275 105 V C 0.577 176.641 176.094 -0.050 0.000 1.043 105 V CA 0.873 63.098 62.300 -0.126 0.000 0.925 105 V CB 1.011 32.730 31.823 -0.173 0.000 0.985 105 V HN 0.955 nan 8.190 nan 0.000 0.466 106 G N 3.112 111.899 108.800 -0.021 0.000 4.254 106 G HA2 0.065 4.025 3.960 0.000 0.000 0.221 106 G HA3 0.065 4.025 3.960 0.000 0.000 0.221 106 G C 0.066 174.969 174.900 0.006 0.000 0.838 106 G CA 0.197 45.293 45.100 -0.008 0.000 1.093 106 G HN 1.306 nan 8.290 nan 0.000 0.761 107 T N 1.289 115.849 114.554 0.011 0.000 0.546 107 T HA -0.102 4.248 4.350 0.000 0.000 0.773 107 T C -2.394 172.319 174.700 0.022 0.000 0.992 107 T CA 0.919 63.029 62.100 0.016 0.000 4.074 107 T CB 0.229 69.102 68.868 0.008 0.000 2.301 107 T HN 0.452 nan 8.240 nan 0.000 0.397 108 P HA 0.467 nan 4.420 nan 0.000 0.286 108 P C -0.165 177.146 177.300 0.018 0.000 1.321 108 P CA -0.484 62.631 63.100 0.026 0.000 0.790 108 P CB 0.609 32.328 31.700 0.032 0.000 0.897 109 A N 3.605 126.433 122.820 0.015 0.000 2.544 109 A HA 0.327 4.647 4.320 0.000 0.000 0.286 109 A C 1.402 178.993 177.584 0.011 0.000 1.274 109 A CA 0.889 52.933 52.037 0.011 0.000 0.943 109 A CB -1.844 17.162 19.000 0.009 0.000 1.032 109 A HN 0.829 nan 8.150 nan 0.000 0.560 110 G N 0.737 109.543 108.800 0.011 0.000 2.332 110 G HA2 0.072 4.032 3.960 0.000 0.000 0.216 110 G HA3 0.072 4.032 3.960 0.000 0.000 0.216 110 G C -0.014 174.894 174.900 0.012 0.000 1.041 110 G CA -0.048 45.059 45.100 0.011 0.000 0.836 110 G HN 1.711 nan 8.290 nan 0.000 0.530 111 V N 1.145 121.067 119.914 0.013 0.000 2.222 111 V HA 0.810 4.930 4.120 0.000 0.000 0.253 111 V C 0.917 177.018 176.094 0.011 0.000 1.210 111 V CA 1.049 63.357 62.300 0.014 0.000 1.079 111 V CB 0.319 32.151 31.823 0.015 0.000 1.265 111 V HN 0.565 nan 8.190 nan 0.000 0.494 112 R N 3.131 123.637 120.500 0.010 0.000 1.932 112 R HA 0.178 4.518 4.340 0.000 0.000 0.090 112 R C 1.333 177.638 176.300 0.008 0.000 0.795 112 R CA 0.913 57.018 56.100 0.009 0.000 2.486 112 R CB -0.472 29.832 30.300 0.007 0.000 1.216 112 R HN 0.572 nan 8.270 nan 0.000 0.503 113 A N 0.410 123.236 122.820 0.009 0.000 1.878 113 A HA 0.470 4.790 4.320 0.000 0.000 0.215 113 A C 0.994 178.583 177.584 0.009 0.000 1.310 113 A CA 1.206 53.248 52.037 0.008 0.000 0.612 113 A CB -0.049 18.956 19.000 0.008 0.000 0.989 113 A HN 0.347 nan 8.150 nan 0.000 0.472 114 G N -1.474 107.332 108.800 0.010 0.000 3.982 114 G HA2 0.506 4.466 3.960 0.000 0.000 0.274 114 G HA3 0.506 4.466 3.960 0.000 0.000 0.274 114 G C -0.254 174.654 174.900 0.013 0.000 1.847 114 G CA 0.477 45.583 45.100 0.011 0.000 0.608 114 G HN 1.302 nan 8.290 nan 0.000 0.407 115 G N 0.113 108.922 108.800 0.015 0.000 3.919 115 G HA2 0.421 4.381 3.960 0.000 0.000 0.284 115 G HA3 0.421 4.381 3.960 0.000 0.000 0.284 115 G C -0.603 174.310 174.900 0.023 0.000 2.841 115 G CA -0.308 44.803 45.100 0.018 0.000 0.605 115 G HN 0.690 nan 8.290 nan 0.000 0.337 116 V N 4.501 124.430 119.914 0.025 0.000 2.174 116 V HA 0.200 4.320 4.120 0.000 0.000 0.259 116 V C 1.220 177.338 176.094 0.040 0.000 1.261 116 V CA -0.689 61.629 62.300 0.031 0.000 1.137 116 V CB -0.197 31.643 31.823 0.028 0.000 1.290 116 V HN 0.755 nan 8.190 nan 0.000 0.486 117 L N 1.026 122.277 121.223 0.046 0.000 3.187 117 L HA -0.108 4.232 4.340 0.000 0.000 0.348 117 L C 0.266 177.175 176.870 0.065 0.000 1.142 117 L CA 0.641 55.514 54.840 0.055 0.000 0.826 117 L CB -0.121 41.984 42.059 0.078 0.000 1.209 117 L HN 0.582 nan 8.230 nan 0.000 0.589 118 Q N 2.580 122.406 119.800 0.043 0.000 2.260 118 Q HA 0.120 4.460 4.340 0.000 0.000 0.242 118 Q C 0.841 176.866 176.000 0.042 0.000 0.932 118 Q CA -0.048 55.781 55.803 0.044 0.000 0.891 118 Q CB 1.298 30.052 28.738 0.026 0.000 1.222 118 Q HN 0.860 nan 8.270 nan 0.000 0.453 119 E N 2.490 122.732 120.200 0.070 0.000 2.479 119 E HA 0.136 4.486 4.350 0.000 0.000 0.193 119 E C -0.083 176.540 176.600 0.038 0.000 1.049 119 E CA -0.098 56.354 56.400 0.085 0.000 0.870 119 E CB 0.030 29.828 29.700 0.164 0.000 0.944 119 E HN 0.495 nan 8.360 nan 0.000 0.492 120 I N 2.957 123.544 120.570 0.028 0.000 2.828 120 I HA -0.169 4.001 4.170 0.000 0.000 0.292 120 I C 0.035 176.209 176.117 0.095 0.000 1.206 120 I CA 1.314 62.637 61.300 0.039 0.000 1.420 120 I CB -0.392 37.619 38.000 0.017 0.000 1.368 120 I HN 0.560 nan 8.210 nan 0.000 0.556 121 H N 4.167 123.222 119.070 -0.024 0.000 3.165 121 H HA -0.128 4.428 4.556 0.000 0.000 0.318 121 H C 1.262 176.572 175.328 -0.029 0.000 1.349 121 H CA -0.170 55.867 56.048 -0.018 0.000 1.246 121 H CB -0.376 29.369 29.762 -0.027 0.000 1.389 121 H HN 0.709 nan 8.280 nan 0.000 0.443 122 R N 0.359 120.943 120.500 0.139 0.000 2.133 122 R HA -0.193 4.147 4.340 0.000 0.000 0.245 122 R C 0.852 177.202 176.300 0.083 0.000 1.137 122 R CA 2.407 58.578 56.100 0.118 0.000 0.947 122 R CB -0.157 30.221 30.300 0.131 0.000 0.865 122 R HN 0.578 nan 8.270 nan 0.000 0.437 123 D N -1.689 118.780 120.400 0.115 0.000 2.689 123 D HA 0.563 5.203 4.640 0.000 0.000 0.255 123 D C -0.690 175.681 176.300 0.118 0.000 1.113 123 D CA -0.785 53.279 54.000 0.107 0.000 1.115 123 D CB 1.156 42.069 40.800 0.188 0.000 1.334 123 D HN 0.052 nan 8.370 nan 0.000 0.621 124 I N -0.656 120.017 120.570 0.172 0.000 2.775 124 I HA 0.302 4.472 4.170 0.000 0.000 0.295 124 I C -1.758 174.425 176.117 0.110 0.000 1.287 124 I CA -1.256 60.147 61.300 0.171 0.000 1.029 124 I CB 1.839 39.796 38.000 -0.072 0.000 1.282 124 I HN 0.477 nan 8.210 nan 0.000 0.426 125 L N 8.283 129.447 121.223 -0.097 0.000 2.417 125 L HA 0.662 5.002 4.340 0.000 0.000 0.268 125 L C -0.890 175.872 176.870 -0.181 0.000 1.158 125 L CA 0.211 54.789 54.840 -0.437 0.000 0.819 125 L CB 1.347 42.858 42.059 -0.914 0.000 1.112 125 L HN 0.376 nan 8.230 nan 0.000 0.458 126 V N 1.623 121.450 119.914 -0.146 0.000 2.891 126 V HA 0.506 4.626 4.120 0.000 0.000 0.304 126 V C -0.747 175.318 176.094 -0.047 0.000 1.171 126 V CA -1.168 61.093 62.300 -0.065 0.000 0.943 126 V CB 1.499 33.308 31.823 -0.022 0.000 1.037 126 V HN 0.809 nan 8.190 nan 0.000 0.427 127 K N 2.875 123.258 120.400 -0.029 0.000 2.258 127 K HA 0.806 5.126 4.320 0.000 0.000 0.284 127 K C -1.110 175.490 176.600 0.000 0.000 1.051 127 K CA -0.051 56.230 56.287 -0.010 0.000 0.923 127 K CB 1.265 33.762 32.500 -0.006 0.000 1.046 127 K HN 1.262 nan 8.250 nan 0.000 0.474 128 V N 1.741 121.660 119.914 0.008 0.000 3.300 128 V HA 0.319 4.439 4.120 0.000 0.000 0.289 128 V C -1.176 174.922 176.094 0.007 0.000 1.533 128 V CA -0.706 61.598 62.300 0.007 0.000 1.059 128 V CB 2.334 34.161 31.823 0.006 0.000 1.161 128 V HN 0.899 nan 8.190 nan 0.000 0.462 129 S N 2.369 118.070 115.700 0.001 0.000 2.672 129 S HA 0.566 5.036 4.470 0.000 0.000 0.276 129 S C -1.888 172.703 174.600 -0.015 0.000 1.207 129 S CA -1.035 57.161 58.200 -0.006 0.000 1.002 129 S CB 1.751 64.948 63.200 -0.005 0.000 0.998 129 S HN 0.746 nan 8.310 nan 0.000 0.542 130 P HA -0.139 nan 4.420 nan 0.000 0.216 130 P C 0.861 178.145 177.300 -0.026 0.000 1.157 130 P CA 1.477 64.554 63.100 -0.037 0.000 0.880 130 P CB 0.030 31.699 31.700 -0.053 0.000 0.791 131 R N -1.157 119.329 120.500 -0.023 0.000 2.316 131 R HA -0.064 4.276 4.340 0.000 0.000 0.232 131 R C 0.025 176.315 176.300 -0.016 0.000 1.137 131 R CA 0.792 56.880 56.100 -0.020 0.000 1.012 131 R CB -0.856 29.434 30.300 -0.017 0.000 0.859 131 R HN 0.342 nan 8.270 nan 0.000 0.474 132 N N 0.702 119.395 118.700 -0.012 0.000 2.576 132 N HA 0.272 5.012 4.740 0.000 0.000 0.269 132 N C -0.955 174.554 175.510 -0.001 0.000 1.058 132 N CA -0.240 52.806 53.050 -0.007 0.000 0.860 132 N CB 1.708 40.193 38.487 -0.004 0.000 1.249 132 N HN 0.014 nan 8.380 nan 0.000 0.525 133 I N 2.549 123.119 120.570 -0.000 0.000 2.871 133 I HA 0.167 4.337 4.170 0.000 0.000 0.284 133 I C -2.026 174.102 176.117 0.018 0.000 1.390 133 I CA -1.379 59.930 61.300 0.015 0.000 0.958 133 I CB 1.304 39.316 38.000 0.019 0.000 1.618 133 I HN 0.100 nan 8.210 nan 0.000 0.595 134 P HA -0.039 nan 4.420 nan 0.000 0.263 134 P C 0.648 177.948 177.300 -0.000 0.000 1.175 134 P CA 0.387 63.480 63.100 -0.012 0.000 0.761 134 P CB 1.454 33.163 31.700 0.015 0.000 0.794 135 E N 1.629 121.761 120.200 -0.114 0.000 2.058 135 E HA -0.176 4.174 4.350 0.000 0.000 0.194 135 E C 0.419 177.029 176.600 0.017 0.000 0.997 135 E CA 1.233 57.571 56.400 -0.104 0.000 0.801 135 E CB -0.004 29.445 29.700 -0.417 0.000 0.746 135 E HN 0.574 nan 8.360 nan 0.000 0.450 136 F N -2.393 117.602 119.950 0.076 0.000 4.063 136 F HA 0.566 5.093 4.527 0.000 0.000 0.330 136 F C -0.569 175.255 175.800 0.039 0.000 1.176 136 F CA -1.253 56.776 58.000 0.049 0.000 0.895 136 F CB 0.826 39.847 39.000 0.035 0.000 1.770 136 F HN -0.154 nan 8.300 nan 0.000 0.517 137 I N -0.956 119.992 120.570 0.630 0.000 3.339 137 I HA 0.416 4.586 4.170 0.000 0.000 0.318 137 I C -1.712 174.506 176.117 0.168 0.000 1.300 137 I CA -0.610 60.895 61.300 0.343 0.000 0.906 137 I CB 2.214 40.310 38.000 0.159 0.000 1.317 137 I HN 0.601 nan 8.210 nan 0.000 0.492 138 E N 1.112 121.370 120.200 0.096 0.000 2.359 138 E HA 0.729 5.079 4.350 0.000 0.000 0.266 138 E C -1.709 174.904 176.600 0.022 0.000 0.920 138 E CA -0.544 55.870 56.400 0.022 0.000 0.788 138 E CB 2.706 32.427 29.700 0.034 0.000 1.279 138 E HN 0.335 nan 8.360 nan 0.000 0.438 139 V N 1.313 121.238 119.914 0.019 0.000 3.012 139 V HA 0.207 4.327 4.120 0.000 0.000 0.307 139 V C -1.211 174.896 176.094 0.023 0.000 1.166 139 V CA -1.100 61.211 62.300 0.019 0.000 0.974 139 V CB 2.269 34.109 31.823 0.028 0.000 1.040 139 V HN 0.682 nan 8.190 nan 0.000 0.428 140 D N 2.508 122.915 120.400 0.012 0.000 2.485 140 D HA 0.232 4.872 4.640 0.000 0.000 0.221 140 D C -0.249 176.062 176.300 0.018 0.000 1.112 140 D CA -0.365 53.642 54.000 0.012 0.000 0.911 140 D CB 1.574 42.377 40.800 0.005 0.000 1.019 140 D HN 0.282 nan 8.370 nan 0.000 0.516 141 V N 2.733 122.666 119.914 0.031 0.000 2.455 141 V HA 0.385 4.505 4.120 0.000 0.000 0.273 141 V C 0.637 176.744 176.094 0.022 0.000 1.045 141 V CA 0.784 63.107 62.300 0.038 0.000 0.976 141 V CB 0.811 32.676 31.823 0.069 0.000 0.993 141 V HN 0.787 nan 8.190 nan 0.000 0.475 142 S N 3.478 119.188 115.700 0.018 0.000 2.099 142 S HA 0.240 4.710 4.470 0.000 0.000 0.253 142 S C 0.718 175.325 174.600 0.012 0.000 0.937 142 S CA 0.290 58.497 58.200 0.012 0.000 1.507 142 S CB 0.139 63.343 63.200 0.008 0.000 1.110 142 S HN 1.398 nan 8.310 nan 0.000 0.532 143 G N 1.178 109.985 108.800 0.012 0.000 4.988 143 G HA2 0.450 4.410 3.960 0.000 0.000 0.227 143 G HA3 0.450 4.410 3.960 0.000 0.000 0.227 143 G C -0.427 174.480 174.900 0.012 0.000 0.955 143 G CA -0.149 44.957 45.100 0.011 0.000 0.784 143 G HN 0.256 nan 8.290 nan 0.000 0.537 144 L N 1.429 122.663 121.223 0.018 0.000 2.648 144 L HA 0.380 4.720 4.340 0.000 0.000 0.238 144 L C 0.192 177.076 176.870 0.022 0.000 1.316 144 L CA 0.249 55.101 54.840 0.020 0.000 1.241 144 L CB -0.203 41.874 42.059 0.029 0.000 1.499 144 L HN 0.260 nan 8.230 nan 0.000 0.411 145 E N 0.360 120.571 120.200 0.019 0.000 4.034 145 E HA 0.198 4.548 4.350 0.000 0.000 0.297 145 E C 1.641 178.253 176.600 0.019 0.000 1.372 145 E CA -0.392 56.019 56.400 0.019 0.000 1.555 145 E CB 0.790 30.499 29.700 0.015 0.000 1.488 145 E HN 0.276 nan 8.360 nan 0.000 0.782 146 I N -0.640 119.940 120.570 0.017 0.000 2.032 146 I HA -0.191 3.979 4.170 0.000 0.000 0.231 146 I C 2.104 178.233 176.117 0.019 0.000 1.035 146 I CA 1.813 63.122 61.300 0.016 0.000 1.312 146 I CB -1.635 36.373 38.000 0.013 0.000 1.041 146 I HN 0.507 nan 8.210 nan 0.000 0.390 147 G N 1.392 110.203 108.800 0.018 0.000 2.529 147 G HA2 -0.201 3.760 3.960 0.000 0.000 0.219 147 G HA3 -0.201 3.760 3.960 0.000 0.000 0.219 147 G C 0.667 175.586 174.900 0.032 0.000 1.177 147 G CA 1.041 46.154 45.100 0.022 0.000 0.773 147 G HN 0.443 nan 8.290 nan 0.000 0.573 148 D N -0.045 120.372 120.400 0.029 0.000 2.329 148 D HA 0.488 5.128 4.640 0.000 0.000 0.246 148 D C 0.131 176.453 176.300 0.037 0.000 1.111 148 D CA 0.815 54.835 54.000 0.033 0.000 0.941 148 D CB 1.447 42.258 40.800 0.018 0.000 1.169 148 D HN 0.398 nan 8.370 nan 0.000 0.441 149 S N 0.118 115.845 115.700 0.044 0.000 2.779 149 S HA 0.088 4.558 4.470 0.000 0.000 0.311 149 S C -0.291 174.345 174.600 0.061 0.000 0.807 149 S CA -1.193 57.031 58.200 0.040 0.000 0.761 149 S CB -0.325 62.903 63.200 0.047 0.000 0.974 149 S HN 0.372 nan 8.310 nan 0.000 0.518 150 L N 1.820 123.038 121.223 -0.009 0.000 2.517 150 L HA 0.438 4.778 4.340 0.000 0.000 0.294 150 L C 0.759 177.661 176.870 0.052 0.000 1.264 150 L CA 1.137 55.942 54.840 -0.058 0.000 0.839 150 L CB -1.489 40.523 42.059 -0.078 0.000 1.098 150 L HN 1.614 nan 8.230 nan 0.000 0.525 151 H N -1.298 117.770 119.070 -0.002 0.000 4.528 151 H HA 0.667 5.223 4.556 0.000 0.000 0.310 151 H C -0.670 174.676 175.328 0.029 0.000 1.052 151 H CA -0.067 55.998 56.048 0.028 0.000 1.255 151 H CB -1.143 28.636 29.762 0.028 0.000 3.831 151 H HN 1.030 nan 8.280 nan 0.000 0.646 152 A N -0.170 122.627 122.820 -0.038 0.000 4.642 152 A HA 0.647 4.967 4.320 0.000 0.000 0.248 152 A C 0.572 178.143 177.584 -0.021 0.000 0.987 152 A CA -0.115 51.917 52.037 -0.009 0.000 0.622 152 A CB 0.029 18.986 19.000 -0.072 0.000 1.769 152 A HN 0.362 nan 8.150 nan 0.000 0.864 153 S N 0.717 116.404 115.700 -0.022 0.000 2.786 153 S HA 0.012 4.482 4.470 0.000 0.000 0.223 153 S C -0.141 174.440 174.600 -0.032 0.000 0.956 153 S CA 0.692 58.881 58.200 -0.018 0.000 0.961 153 S CB -0.955 62.239 63.200 -0.010 0.000 0.784 153 S HN 0.439 nan 8.310 nan 0.000 0.519 154 D N 1.824 122.191 120.400 -0.055 0.000 2.403 154 D HA 0.066 4.706 4.640 0.000 0.000 0.260 154 D C 0.422 176.697 176.300 -0.043 0.000 1.243 154 D CA 0.246 54.210 54.000 -0.060 0.000 0.918 154 D CB -0.108 40.634 40.800 -0.096 0.000 0.939 154 D HN 0.446 nan 8.370 nan 0.000 0.507 155 L N -0.351 120.854 121.223 -0.029 0.000 2.472 155 L HA 0.333 4.673 4.340 0.000 0.000 0.256 155 L C 1.009 177.877 176.870 -0.004 0.000 1.111 155 L CA -0.703 54.126 54.840 -0.018 0.000 0.800 155 L CB 0.898 42.948 42.059 -0.015 0.000 1.286 155 L HN -0.355 nan 8.230 nan 0.000 0.479 156 K N 1.694 122.099 120.400 0.008 0.000 2.762 156 K HA 0.386 4.706 4.320 0.000 0.000 0.180 156 K C -1.333 175.282 176.600 0.027 0.000 1.067 156 K CA -0.214 56.085 56.287 0.019 0.000 0.973 156 K CB 0.547 33.065 32.500 0.029 0.000 1.290 156 K HN 0.381 nan 8.250 nan 0.000 0.604 157 L N 4.657 125.891 121.223 0.018 0.000 2.385 157 L HA 0.195 4.535 4.340 0.000 0.000 0.281 157 L C -1.553 175.329 176.870 0.019 0.000 1.106 157 L CA -1.287 53.564 54.840 0.019 0.000 0.856 157 L CB -0.278 41.788 42.059 0.011 0.000 1.186 157 L HN 0.226 nan 8.230 nan 0.000 0.453 158 P HA 0.284 nan 4.420 nan 0.000 0.274 158 P C -2.598 174.708 177.300 0.011 0.000 1.237 158 P CA -1.679 61.432 63.100 0.018 0.000 0.793 158 P CB -0.104 31.609 31.700 0.021 0.000 0.977 159 P HA 0.013 nan 4.420 nan 0.000 0.261 159 P C 0.918 178.219 177.300 0.003 0.000 1.165 159 P CA 1.654 64.756 63.100 0.004 0.000 0.759 159 P CB -0.358 31.343 31.700 0.002 0.000 0.772 160 G N 1.358 110.160 108.800 0.003 0.000 2.149 160 G HA2 -0.163 3.797 3.960 0.000 0.000 0.235 160 G HA3 -0.163 3.797 3.960 0.000 0.000 0.235 160 G C -0.179 174.724 174.900 0.004 0.000 1.018 160 G CA -0.284 44.818 45.100 0.002 0.000 0.728 160 G HN 0.529 nan 8.290 nan 0.000 0.508 161 V N 0.316 120.233 119.914 0.006 0.000 2.380 161 V HA 0.579 4.699 4.120 0.000 0.000 0.286 161 V C -0.020 176.077 176.094 0.005 0.000 1.015 161 V CA -0.552 61.752 62.300 0.007 0.000 0.834 161 V CB 1.734 33.565 31.823 0.012 0.000 1.009 161 V HN 0.437 nan 8.190 nan 0.000 0.428 162 E N 4.410 124.611 120.200 0.002 0.000 2.145 162 E HA 0.599 4.949 4.350 0.000 0.000 0.270 162 E C -0.472 176.124 176.600 -0.006 0.000 0.906 162 E CA -0.737 55.663 56.400 -0.000 0.000 0.761 162 E CB 1.275 30.975 29.700 0.001 0.000 1.116 162 E HN 0.500 nan 8.360 nan 0.000 0.408 163 L N 3.121 124.340 121.223 -0.006 0.000 2.294 163 L HA 0.219 4.559 4.340 0.000 0.000 0.203 163 L C 1.128 177.984 176.870 -0.022 0.000 1.150 163 L CA 1.121 55.953 54.840 -0.014 0.000 0.847 163 L CB -0.028 42.029 42.059 -0.004 0.000 1.231 163 L HN 0.768 nan 8.230 nan 0.000 0.568 164 A N -2.370 120.434 122.820 -0.027 0.000 2.726 164 A HA 0.383 4.703 4.320 0.000 0.000 0.192 164 A C 0.518 178.096 177.584 -0.010 0.000 1.412 164 A CA 0.041 52.059 52.037 -0.032 0.000 1.073 164 A CB -0.545 18.409 19.000 -0.078 0.000 1.331 164 A HN 0.300 nan 8.150 nan 0.000 0.537 165 V N 0.567 120.486 119.914 0.008 0.000 4.170 165 V HA -0.040 4.080 4.120 0.000 0.000 0.295 165 V C 1.919 178.037 176.094 0.041 0.000 1.025 165 V CA 1.275 63.601 62.300 0.043 0.000 1.092 165 V CB -0.174 31.684 31.823 0.058 0.000 1.173 165 V HN 0.421 nan 8.190 nan 0.000 0.466 166 S N 0.459 116.193 115.700 0.057 0.000 2.327 166 S HA 0.103 4.573 4.470 0.000 0.000 0.213 166 S C -1.372 173.252 174.600 0.040 0.000 1.032 166 S CA 0.660 58.888 58.200 0.047 0.000 0.960 166 S CB -0.977 62.257 63.200 0.057 0.000 0.900 166 S HN 0.829 nan 8.310 nan 0.000 0.469 167 P HA 0.568 nan 4.420 nan 0.000 0.284 167 P C -0.289 177.072 177.300 0.101 0.000 1.459 167 P CA -0.045 63.096 63.100 0.068 0.000 0.982 167 P CB 1.179 32.907 31.700 0.046 0.000 1.184 168 E N 0.900 121.176 120.200 0.127 0.000 2.581 168 E HA 0.014 4.364 4.350 0.000 0.000 0.195 168 E C -0.003 176.676 176.600 0.131 0.000 0.936 168 E CA 0.154 56.655 56.400 0.169 0.000 1.387 168 E CB 0.622 30.368 29.700 0.076 0.000 1.424 168 E HN 0.427 nan 8.360 nan 0.000 0.742 169 E N 1.806 122.078 120.200 0.121 0.000 2.442 169 E HA 0.006 4.356 4.350 0.000 0.000 0.262 169 E C -0.369 176.328 176.600 0.163 0.000 1.004 169 E CA 0.315 56.771 56.400 0.092 0.000 0.928 169 E CB 0.601 30.366 29.700 0.109 0.000 0.937 169 E HN 0.055 nan 8.360 nan 0.000 0.446 170 T N 2.986 117.583 114.554 0.072 0.000 2.743 170 T HA 0.224 4.574 4.350 0.000 0.000 0.290 170 T C 1.303 176.165 174.700 0.270 0.000 0.908 170 T CA -0.371 61.801 62.100 0.119 0.000 1.092 170 T CB -0.136 68.733 68.868 0.002 0.000 0.882 170 T HN 0.514 nan 8.240 nan 0.000 0.531 171 I N 1.887 122.642 120.570 0.309 0.000 3.291 171 I HA 0.352 4.522 4.170 0.000 0.000 0.279 171 I C 1.362 177.498 176.117 0.032 0.000 1.294 171 I CA 0.113 61.541 61.300 0.212 0.000 1.428 171 I CB -0.557 37.407 38.000 -0.059 0.000 1.070 171 I HN 0.916 nan 8.210 nan 0.000 0.478 172 A N 0.889 123.732 122.820 0.039 0.000 2.489 172 A HA 0.780 5.100 4.320 0.000 0.000 0.293 172 A C -1.580 176.011 177.584 0.011 0.000 1.004 172 A CA -0.033 51.989 52.037 -0.024 0.000 0.626 172 A CB 0.445 19.370 19.000 -0.125 0.000 1.345 172 A HN 0.173 nan 8.150 nan 0.000 0.447 173 A N 0.389 123.212 122.820 0.004 0.000 2.664 173 A HA 0.577 4.897 4.320 0.000 0.000 0.300 173 A C -0.375 177.216 177.584 0.012 0.000 1.210 173 A CA 0.010 52.054 52.037 0.012 0.000 0.863 173 A CB -0.177 18.826 19.000 0.005 0.000 1.464 173 A HN 2.066 nan 8.150 nan 0.000 0.438 174 V N 1.714 121.638 119.914 0.016 0.000 2.877 174 V HA 0.077 4.197 4.120 0.000 0.000 0.294 174 V C 0.937 177.040 176.094 0.016 0.000 1.280 174 V CA 1.426 63.738 62.300 0.019 0.000 1.372 174 V CB 0.333 32.169 31.823 0.021 0.000 0.867 174 V HN 1.296 nan 8.190 nan 0.000 0.513 175 V N 3.926 123.850 119.914 0.017 0.000 3.046 175 V HA 0.805 4.925 4.120 0.000 0.000 0.316 175 V C -2.392 173.710 176.094 0.014 0.000 1.104 175 V CA -2.131 60.177 62.300 0.014 0.000 1.006 175 V CB 2.028 33.859 31.823 0.014 0.000 1.058 175 V HN 0.744 nan 8.190 nan 0.000 0.440 176 P HA 0.476 nan 4.420 nan 0.000 0.286 176 P C -2.403 174.903 177.300 0.010 0.000 1.261 176 P CA -1.125 61.981 63.100 0.010 0.000 0.821 176 P CB 0.917 32.622 31.700 0.008 0.000 1.013 177 P HA 0.147 nan 4.420 nan 0.000 0.330 177 P C 0.061 177.366 177.300 0.008 0.000 1.377 177 P CA 0.412 63.518 63.100 0.010 0.000 0.793 177 P CB 0.475 32.181 31.700 0.010 0.000 1.813 178 E N -0.992 119.213 120.200 0.008 0.000 2.573 178 E HA 0.610 4.960 4.350 0.000 0.000 0.218 178 E C -0.103 176.501 176.600 0.006 0.000 0.777 178 E CA -0.116 56.287 56.400 0.006 0.000 0.970 178 E CB -0.126 29.578 29.700 0.007 0.000 1.666 178 E HN 0.716 nan 8.360 nan 0.000 0.384 179 D N 0.000 120.403 120.400 0.005 0.000 6.856 179 D HA 0.000 4.640 4.640 0.000 0.000 0.175 179 D CA 0.000 nan 54.000 nan 0.000 0.868 179 D CB 0.000 nan 40.800 nan 0.000 0.688 179 D HN 0.000 nan 8.370 nan 0.000 0.683