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 3ju1_1_B DATA FIRST_RESID 15 DATA SEQUENCE QNVVFQTLAT ASGKLVGVVT LNVEKALNAL DLDXVRAXTV QLNLWKKDPL DATA SEQUENCE IACVVLDGSG EKAFCAGGDV RALYHASVAA KGQVTEVAKV FFEEEYRLDY DATA SEQUENCE LLHTYGKPVL VWGDGIVXGG GLGLXAGASH KVVTETSRIA XPEVTIGLYP DATA SEQUENCE DVGGSYFLNR XPGKXGLFLG LTAYHXNAAD ACYVGLADHY LNRDDKELXF DATA SEQUENCE DAXATLDWSD SPALNHQRLD TXINELSNQV DIPKGDSVLA ESQEXIDRLX DATA SEQUENCE AGSLTDIVTR XSTLSTDEAW LSKACATXLA GSPISWHLAY IQTQLGTKLS DATA SEQUENCE LAQCFKWELT VSVNVCAKGD FCEGVRALLI DKDKQPKWQF ADVQSVPNSV DATA SEQUENCE IEDILTSPWG 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.978 176.000 -0.036 0.000 1.003 15 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 15 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 16 N N 0.850 119.530 118.700 -0.034 0.000 2.409 16 N HA 0.029 4.769 4.740 0.000 0.000 0.179 16 N C 0.290 175.743 175.510 -0.095 0.000 1.032 16 N CA 0.667 53.686 53.050 -0.051 0.000 0.898 16 N CB 0.983 39.449 38.487 -0.034 0.000 0.971 16 N HN 0.022 nan 8.380 nan 0.000 0.441 17 V N 1.306 121.143 119.914 -0.129 0.000 2.577 17 V HA 0.453 4.573 4.120 0.000 0.000 0.303 17 V C -0.934 174.874 176.094 -0.478 0.000 1.042 17 V CA -0.873 61.246 62.300 -0.302 0.000 0.872 17 V CB 1.731 33.375 31.823 -0.299 0.000 0.998 17 V HN -0.050 nan 8.190 nan 0.000 0.423 18 V N 4.836 124.433 119.914 -0.528 0.000 2.630 18 V HA 0.786 4.906 4.120 0.000 0.000 0.305 18 V C -1.071 174.675 176.094 -0.580 0.000 1.046 18 V CA -0.503 61.557 62.300 -0.399 0.000 0.934 18 V CB 1.688 33.419 31.823 -0.154 0.000 1.003 18 V HN 0.669 nan 8.190 nan 0.000 0.451 19 F N 2.462 122.452 119.950 0.067 0.000 2.540 19 F HA 0.791 5.318 4.527 0.000 0.000 0.317 19 F C 0.273 176.208 175.800 0.224 0.000 1.104 19 F CA -0.390 57.709 58.000 0.165 0.000 0.913 19 F CB 2.217 41.233 39.000 0.027 0.000 1.170 19 F HN 0.592 nan 8.300 nan 0.000 0.450 20 Q N 0.471 120.564 119.800 0.489 0.000 2.511 20 Q HA 0.674 5.014 4.340 0.000 0.000 0.289 20 Q C -1.248 174.869 176.000 0.194 0.000 1.021 20 Q CA -1.256 54.712 55.803 0.274 0.000 0.785 20 Q CB 3.219 32.028 28.738 0.117 0.000 1.472 20 Q HN 0.724 nan 8.270 nan 0.000 0.411 21 T N -1.198 113.401 114.554 0.075 0.000 2.893 21 T HA 0.794 5.144 4.350 0.000 0.000 0.291 21 T C -0.771 173.888 174.700 -0.069 0.000 1.028 21 T CA -0.765 61.289 62.100 -0.076 0.000 0.995 21 T CB 0.863 69.691 68.868 -0.067 0.000 1.051 21 T HN 0.394 nan 8.240 nan 0.000 0.470 22 L N 1.660 122.812 121.223 -0.118 0.000 2.385 22 L HA 0.756 5.096 4.340 0.000 0.000 0.273 22 L C 0.303 177.112 176.870 -0.102 0.000 0.990 22 L CA -1.438 53.354 54.840 -0.079 0.000 0.821 22 L CB 1.919 43.949 42.059 -0.050 0.000 1.279 22 L HN 0.976 nan 8.230 nan 0.000 0.412 23 A N 1.610 124.393 122.820 -0.061 0.000 2.354 23 A HA 0.660 4.980 4.320 0.000 0.000 0.269 23 A C 0.263 177.834 177.584 -0.022 0.000 1.109 23 A CA -0.201 51.805 52.037 -0.052 0.000 0.800 23 A CB 0.506 19.489 19.000 -0.028 0.000 1.045 23 A HN 0.729 nan 8.150 nan 0.000 0.489 24 T N -1.273 113.277 114.554 -0.007 0.000 2.940 24 T HA 0.596 4.946 4.350 0.000 0.000 0.288 24 T C 1.158 175.902 174.700 0.074 0.000 1.033 24 T CA -0.076 62.069 62.100 0.075 0.000 1.033 24 T CB 1.533 70.524 68.868 0.205 0.000 1.079 24 T HN 1.269 nan 8.240 nan 0.000 0.496 25 A N 1.565 124.433 122.820 0.079 0.000 1.986 25 A HA -0.100 4.220 4.320 0.000 0.000 0.220 25 A C 2.481 180.101 177.584 0.059 0.000 1.171 25 A CA 2.380 54.449 52.037 0.053 0.000 0.640 25 A CB -1.490 17.532 19.000 0.036 0.000 0.811 25 A HN 1.306 nan 8.150 nan 0.000 0.451 26 S N -2.261 113.500 115.700 0.102 0.000 2.515 26 S HA 0.309 4.779 4.470 0.000 0.000 0.231 26 S C 1.610 176.254 174.600 0.074 0.000 0.987 26 S CA 1.253 59.511 58.200 0.096 0.000 0.936 26 S CB -0.269 63.028 63.200 0.162 0.000 0.766 26 S HN 1.957 nan 8.310 nan 0.000 0.528 27 G N 0.733 109.568 108.800 0.058 0.000 2.279 27 G HA2 -0.210 3.750 3.960 0.000 0.000 0.223 27 G HA3 -0.210 3.750 3.960 0.000 0.000 0.223 27 G C 0.057 174.952 174.900 -0.008 0.000 1.015 27 G CA -0.011 45.102 45.100 0.021 0.000 0.621 27 G HN 0.484 nan 8.290 nan 0.000 0.506 28 K N 0.985 121.384 120.400 -0.001 0.000 2.380 28 K HA 0.515 4.835 4.320 0.000 0.000 0.267 28 K C 0.891 177.373 176.600 -0.197 0.000 0.990 28 K CA -0.005 56.224 56.287 -0.098 0.000 0.946 28 K CB 0.530 32.968 32.500 -0.103 0.000 0.937 28 K HN 0.440 nan 8.250 nan 0.000 0.491 29 L N 1.051 122.118 121.223 -0.261 0.000 2.352 29 L HA 0.460 4.800 4.340 0.000 0.000 0.269 29 L C -0.103 176.478 176.870 -0.481 0.000 1.034 29 L CA -1.298 53.360 54.840 -0.304 0.000 0.806 29 L CB 1.552 43.464 42.059 -0.245 0.000 1.244 29 L HN 0.126 nan 8.230 nan 0.000 0.447 30 V N 0.393 120.027 119.914 -0.466 0.000 2.495 30 V HA 0.521 4.641 4.120 0.000 0.000 0.298 30 V C 0.433 176.202 176.094 -0.543 0.000 1.031 30 V CA -0.597 61.381 62.300 -0.537 0.000 0.871 30 V CB 1.750 33.313 31.823 -0.435 0.000 0.988 30 V HN 0.882 nan 8.190 nan 0.000 0.432 31 G N 2.952 111.297 108.800 -0.759 0.000 2.395 31 G HA2 0.551 4.511 3.960 0.000 0.000 0.283 31 G HA3 0.551 4.511 3.960 0.000 0.000 0.283 31 G C -0.919 173.702 174.900 -0.465 0.000 1.178 31 G CA -0.279 44.106 45.100 -1.192 0.000 0.837 31 G HN 0.579 nan 8.290 nan 0.000 0.518 32 V N 2.457 122.291 119.914 -0.134 0.000 2.443 32 V HA 0.297 4.417 4.120 0.000 0.000 0.293 32 V C -0.221 176.066 176.094 0.322 0.000 1.021 32 V CA -0.724 61.652 62.300 0.127 0.000 0.848 32 V CB 1.691 33.575 31.823 0.101 0.000 0.998 32 V HN 0.530 nan 8.190 nan 0.000 0.424 33 V N 4.150 124.244 119.914 0.301 0.000 2.350 33 V HA 0.430 4.550 4.120 0.000 0.000 0.276 33 V C 0.330 176.432 176.094 0.015 0.000 1.028 33 V CA -0.058 62.336 62.300 0.157 0.000 0.860 33 V CB 1.725 33.682 31.823 0.224 0.000 0.990 33 V HN 0.950 nan 8.190 nan 0.000 0.453 34 T N 6.698 121.161 114.554 -0.151 0.000 2.809 34 T HA 0.492 4.842 4.350 0.000 0.000 0.296 34 T C -0.091 174.508 174.700 -0.170 0.000 1.015 34 T CA -0.393 61.653 62.100 -0.091 0.000 0.954 34 T CB 0.604 69.429 68.868 -0.073 0.000 0.950 34 T HN 0.348 nan 8.240 nan 0.000 0.450 35 L N 3.664 124.813 121.223 -0.123 0.000 2.499 35 L HA 0.258 4.598 4.340 0.000 0.000 0.273 35 L C 0.798 177.599 176.870 -0.115 0.000 1.195 35 L CA -0.117 54.631 54.840 -0.154 0.000 0.882 35 L CB 0.033 41.966 42.059 -0.210 0.000 1.133 35 L HN 0.607 nan 8.230 nan 0.000 0.483 36 N N 2.657 121.291 118.700 -0.110 0.000 2.703 36 N HA 0.264 5.004 4.740 0.000 0.000 0.283 36 N C -1.129 174.345 175.510 -0.059 0.000 1.851 36 N CA -0.172 52.831 53.050 -0.079 0.000 0.826 36 N CB 0.759 39.192 38.487 -0.089 0.000 1.239 36 N HN 0.284 nan 8.380 nan 0.000 0.495 37 V N 0.876 120.758 119.914 -0.054 0.000 2.468 37 V HA 0.191 4.311 4.120 0.000 0.000 0.256 37 V C 1.363 177.441 176.094 -0.026 0.000 0.998 37 V CA -0.497 61.782 62.300 -0.036 0.000 1.114 37 V CB 0.670 32.473 31.823 -0.033 0.000 1.378 37 V HN 0.481 nan 8.190 nan 0.000 0.573 38 E N 1.645 121.832 120.200 -0.021 0.000 2.187 38 E HA -0.248 4.102 4.350 0.000 0.000 0.199 38 E C 1.845 178.443 176.600 -0.004 0.000 1.004 38 E CA 1.490 57.883 56.400 -0.010 0.000 0.813 38 E CB 0.218 29.915 29.700 -0.006 0.000 0.736 38 E HN 0.621 nan 8.360 nan 0.000 0.468 39 K N -0.834 119.563 120.400 -0.005 0.000 2.288 39 K HA -0.020 4.300 4.320 0.000 0.000 0.201 39 K C 1.435 178.036 176.600 0.002 0.000 1.048 39 K CA 0.787 57.074 56.287 0.000 0.000 0.956 39 K CB 0.297 32.797 32.500 0.000 0.000 0.746 39 K HN 0.070 nan 8.250 nan 0.000 0.461 40 A N 0.667 123.486 122.820 -0.002 0.000 2.423 40 A HA 0.220 4.540 4.320 0.000 0.000 0.246 40 A C 0.661 178.244 177.584 -0.003 0.000 1.278 40 A CA -0.225 51.813 52.037 0.001 0.000 0.903 40 A CB -0.176 18.825 19.000 0.001 0.000 0.997 40 A HN 0.334 nan 8.150 nan 0.000 0.510 41 L N -0.800 120.420 121.223 -0.005 0.000 3.865 41 L HA -0.286 4.054 4.340 0.000 0.000 0.408 41 L C 0.007 176.855 176.870 -0.036 0.000 1.209 41 L CA 0.322 55.157 54.840 -0.009 0.000 0.940 41 L CB -2.161 39.900 42.059 0.003 0.000 1.971 41 L HN 0.630 nan 8.230 nan 0.000 0.899 42 N N -2.871 115.800 118.700 -0.049 0.000 2.776 42 N HA -0.155 4.585 4.740 0.000 0.000 0.250 42 N C 0.579 176.029 175.510 -0.101 0.000 1.112 42 N CA 1.245 54.241 53.050 -0.090 0.000 0.733 42 N CB -0.914 37.489 38.487 -0.139 0.000 1.097 42 N HN 0.727 nan 8.380 nan 0.000 0.558 43 A N 0.339 123.127 122.820 -0.053 0.000 2.567 43 A HA 0.243 4.563 4.320 0.000 0.000 0.240 43 A C 0.690 178.251 177.584 -0.040 0.000 1.053 43 A CA 0.020 52.039 52.037 -0.030 0.000 0.755 43 A CB 0.219 19.224 19.000 0.008 0.000 0.978 43 A HN 0.366 nan 8.150 nan 0.000 0.507 44 L N 3.558 124.756 121.223 -0.041 0.000 2.281 44 L HA 0.508 4.848 4.340 0.000 0.000 0.285 44 L C -0.155 176.681 176.870 -0.058 0.000 1.074 44 L CA -0.233 54.568 54.840 -0.066 0.000 0.817 44 L CB 0.637 42.650 42.059 -0.077 0.000 1.168 44 L HN 0.814 nan 8.230 nan 0.000 0.434 45 D N 2.755 123.119 120.400 -0.059 0.000 2.449 45 D HA 0.194 4.835 4.640 0.000 0.000 0.250 45 D C 0.827 177.063 176.300 -0.108 0.000 1.050 45 D CA -0.699 53.271 54.000 -0.049 0.000 1.024 45 D CB 0.689 41.493 40.800 0.007 0.000 1.218 45 D HN 0.381 nan 8.370 nan 0.000 0.566 46 L N 0.240 121.403 121.223 -0.099 0.000 2.079 46 L HA -0.009 4.331 4.340 0.000 0.000 0.210 46 L C 0.121 176.945 176.870 -0.077 0.000 1.081 46 L CA 1.793 56.556 54.840 -0.128 0.000 0.752 46 L CB -0.822 41.198 42.059 -0.065 0.000 0.896 46 L HN 0.375 nan 8.230 nan 0.000 0.433 50 R N 1.684 122.151 120.500 -0.055 0.000 2.094 50 R HA 0.047 4.387 4.340 0.000 0.000 0.239 50 R C 1.323 177.594 176.300 -0.048 0.000 1.137 50 R CA 1.889 57.958 56.100 -0.051 0.000 0.943 50 R CB -0.516 29.755 30.300 -0.049 0.000 0.850 50 R HN 0.677 nan 8.270 nan 0.000 0.433 54 V N 2.155 121.981 119.914 -0.145 0.000 2.295 54 V HA -0.183 3.937 4.120 0.000 0.000 0.246 54 V C 2.589 178.501 176.094 -0.303 0.000 1.049 54 V CA 2.613 64.798 62.300 -0.192 0.000 1.024 54 V CB -0.467 31.238 31.823 -0.197 0.000 0.648 54 V HN 0.367 nan 8.190 nan 0.000 0.447 55 Q N -0.143 119.354 119.800 -0.506 0.000 2.079 55 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 55 Q C 2.004 177.628 176.000 -0.626 0.000 0.974 55 Q CA 1.810 57.112 55.803 -0.835 0.000 0.840 55 Q CB -0.437 27.420 28.738 -1.469 0.000 0.898 55 Q HN 0.616 nan 8.270 nan 0.000 0.430 56 L N 0.321 121.383 121.223 -0.269 0.000 2.046 56 L HA -0.185 4.155 4.340 0.000 0.000 0.208 56 L C 2.125 179.125 176.870 0.216 0.000 1.077 56 L CA 1.043 55.930 54.840 0.079 0.000 0.747 56 L CB -0.574 41.534 42.059 0.081 0.000 0.896 56 L HN 0.286 nan 8.230 nan 0.000 0.432 57 N N 0.157 118.899 118.700 0.069 0.000 2.069 57 N HA -0.181 4.559 4.740 0.000 0.000 0.191 57 N C 1.954 177.490 175.510 0.044 0.000 1.031 57 N CA 1.304 54.398 53.050 0.073 0.000 0.852 57 N CB -0.317 38.178 38.487 0.013 0.000 1.018 57 N HN 0.279 nan 8.380 nan 0.000 0.423 58 L N -0.581 120.612 121.223 -0.051 0.000 1.989 58 L HA -0.185 4.155 4.340 0.000 0.000 0.211 58 L C 2.303 179.244 176.870 0.119 0.000 1.071 58 L CA 1.137 55.951 54.840 -0.043 0.000 0.749 58 L CB -0.388 41.555 42.059 -0.192 0.000 0.890 58 L HN 0.291 nan 8.230 nan 0.000 0.431 59 W N 0.426 121.750 121.300 0.039 0.000 2.374 59 W HA -0.174 4.486 4.660 0.000 0.000 0.288 59 W C 2.586 179.131 176.519 0.043 0.000 1.218 59 W CA 0.846 58.227 57.345 0.061 0.000 1.245 59 W CB -0.651 28.879 29.460 0.117 0.000 1.126 59 W HN 0.201 nan 8.180 nan 0.000 0.545 60 K N 0.886 121.437 120.400 0.250 0.000 2.097 60 K HA -0.194 4.126 4.320 0.000 0.000 0.206 60 K C 1.667 178.241 176.600 -0.043 0.000 1.049 60 K CA 1.596 57.842 56.287 -0.068 0.000 0.933 60 K CB -0.091 32.277 32.500 -0.220 0.000 0.717 60 K HN 0.030 nan 8.250 nan 0.000 0.442 61 K N 0.340 120.752 120.400 0.020 0.000 2.418 61 K HA -0.027 4.293 4.320 0.000 0.000 0.195 61 K C 0.176 176.793 176.600 0.029 0.000 1.035 61 K CA 0.168 56.463 56.287 0.012 0.000 1.003 61 K CB 0.173 32.681 32.500 0.014 0.000 0.793 61 K HN 0.065 nan 8.250 nan 0.000 0.494 62 D N 1.447 121.886 120.400 0.066 0.000 2.336 62 D HA 0.052 4.692 4.640 0.000 0.000 0.249 62 D C -1.898 174.415 176.300 0.023 0.000 1.213 62 D CA -2.419 51.621 54.000 0.066 0.000 0.870 62 D CB 1.430 42.313 40.800 0.140 0.000 1.076 62 D HN -0.121 nan 8.370 nan 0.000 0.483 63 P HA -0.091 nan 4.420 nan 0.000 0.220 63 P C 1.758 179.044 177.300 -0.023 0.000 1.148 63 P CA 0.629 63.725 63.100 -0.006 0.000 0.803 63 P CB 0.252 31.952 31.700 -0.001 0.000 0.782 64 L N -1.406 119.803 121.223 -0.024 0.000 2.187 64 L HA -0.088 4.252 4.340 0.000 0.000 0.213 64 L C 1.162 177.964 176.870 -0.114 0.000 1.100 64 L CA 0.839 55.647 54.840 -0.053 0.000 0.765 64 L CB -0.695 41.338 42.059 -0.044 0.000 0.904 64 L HN 0.008 nan 8.230 nan 0.000 0.437 65 I N 0.476 120.969 120.570 -0.128 0.000 2.352 65 I HA 0.060 4.230 4.170 0.000 0.000 0.290 65 I C 1.152 177.137 176.117 -0.221 0.000 1.036 65 I CA 0.231 61.388 61.300 -0.238 0.000 1.336 65 I CB 1.312 39.164 38.000 -0.245 0.000 1.407 65 I HN -0.012 nan 8.210 nan 0.000 0.497 66 A N 5.503 128.115 122.820 -0.347 0.000 2.115 66 A HA 0.125 4.445 4.320 0.000 0.000 0.211 66 A C 0.784 178.157 177.584 -0.351 0.000 1.169 66 A CA 0.241 52.090 52.037 -0.313 0.000 0.787 66 A CB 0.293 19.055 19.000 -0.397 0.000 0.858 66 A HN 0.695 nan 8.150 nan 0.000 0.474 67 C N -1.747 117.259 119.300 -0.489 0.000 3.239 67 C HA 0.618 5.079 4.460 0.000 0.000 0.329 67 C C -1.635 173.159 174.990 -0.327 0.000 1.252 67 C CA -0.540 58.228 59.018 -0.416 0.000 1.323 67 C CB 1.034 28.302 27.740 -0.788 0.000 1.663 67 C HN 0.223 nan 8.230 nan 0.000 0.487 68 V N 4.278 124.101 119.914 -0.151 0.000 2.604 68 V HA 0.664 4.784 4.120 0.000 0.000 0.305 68 V C -0.385 175.665 176.094 -0.073 0.000 1.043 68 V CA -0.373 61.857 62.300 -0.116 0.000 0.888 68 V CB 1.998 33.830 31.823 0.015 0.000 0.995 68 V HN 0.789 nan 8.190 nan 0.000 0.429 69 V N 5.719 125.614 119.914 -0.031 0.000 2.513 69 V HA 0.526 4.646 4.120 0.000 0.000 0.299 69 V C -0.326 175.847 176.094 0.131 0.000 1.035 69 V CA -0.625 61.697 62.300 0.037 0.000 0.889 69 V CB 1.855 33.712 31.823 0.056 0.000 0.988 69 V HN 0.562 nan 8.190 nan 0.000 0.440 70 L N 4.944 126.261 121.223 0.157 0.000 2.322 70 L HA 0.719 5.059 4.340 0.000 0.000 0.281 70 L C -0.819 176.267 176.870 0.360 0.000 1.014 70 L CA -0.388 54.609 54.840 0.262 0.000 0.815 70 L CB 1.908 44.150 42.059 0.304 0.000 1.247 70 L HN 0.875 nan 8.230 nan 0.000 0.421 71 D N 1.366 122.026 120.400 0.434 0.000 2.664 71 D HA 0.651 5.291 4.640 0.000 0.000 0.292 71 D C -0.615 175.931 176.300 0.410 0.000 1.214 71 D CA -0.496 53.827 54.000 0.538 0.000 0.932 71 D CB 1.901 42.932 40.800 0.385 0.000 1.420 71 D HN 0.512 nan 8.370 nan 0.000 0.471 72 G N -0.887 108.140 108.800 0.378 0.000 2.591 72 G HA2 0.539 4.499 3.960 0.000 0.000 0.306 72 G HA3 0.539 4.499 3.960 0.000 0.000 0.306 72 G C -0.230 174.734 174.900 0.107 0.000 1.334 72 G CA -0.532 44.635 45.100 0.111 0.000 0.981 72 G HN 0.725 nan 8.290 nan 0.000 0.491 73 S N 0.800 116.517 115.700 0.028 0.000 2.584 73 S HA 0.657 5.127 4.470 0.000 0.000 0.270 73 S C 0.912 175.534 174.600 0.036 0.000 1.346 73 S CA 0.522 58.734 58.200 0.020 0.000 1.018 73 S CB 0.798 63.988 63.200 -0.016 0.000 0.899 73 S HN 2.582 nan 8.310 nan 0.000 0.542 74 G N 1.480 110.301 108.800 0.034 0.000 2.825 74 G HA2 -0.183 3.777 3.960 0.000 0.000 0.684 74 G HA3 -0.183 3.777 3.960 0.000 0.000 0.684 74 G C 0.141 175.090 174.900 0.081 0.000 1.528 74 G CA 0.125 45.251 45.100 0.044 0.000 0.963 74 G HN 0.805 nan 8.290 nan 0.000 0.577 75 E N 0.427 120.673 120.200 0.077 0.000 2.112 75 E HA -0.055 4.295 4.350 0.000 0.000 0.190 75 E C 2.422 179.075 176.600 0.088 0.000 0.979 75 E CA 0.926 57.387 56.400 0.101 0.000 0.814 75 E CB 0.039 29.792 29.700 0.087 0.000 0.762 75 E HN 0.577 nan 8.360 nan 0.000 0.460 76 K N 0.481 120.919 120.400 0.063 0.000 2.127 76 K HA -0.141 4.179 4.320 0.000 0.000 0.208 76 K C 0.104 176.740 176.600 0.060 0.000 1.047 76 K CA 1.255 57.574 56.287 0.052 0.000 0.927 76 K CB 0.097 32.620 32.500 0.039 0.000 0.716 76 K HN 0.063 nan 8.250 nan 0.000 0.450 77 A N -1.086 121.779 122.820 0.076 0.000 2.517 77 A HA 0.336 4.656 4.320 0.000 0.000 0.297 77 A C -0.238 177.433 177.584 0.144 0.000 1.050 77 A CA -0.818 51.273 52.037 0.090 0.000 0.694 77 A CB 0.579 19.603 19.000 0.041 0.000 1.277 77 A HN 0.151 nan 8.150 nan 0.000 0.400 78 F N 2.021 121.994 119.950 0.037 0.000 2.009 78 F HA 0.233 4.760 4.527 0.000 0.000 0.293 78 F C 0.883 176.706 175.800 0.039 0.000 1.156 78 F CA 1.235 59.265 58.000 0.051 0.000 1.168 78 F CB -0.012 39.007 39.000 0.031 0.000 0.981 78 F HN 0.880 nan 8.300 nan 0.000 0.475 79 C N 0.677 119.833 119.300 -0.240 0.000 2.924 79 C HA 0.667 5.127 4.460 0.000 0.000 0.400 79 C C 0.728 175.679 174.990 -0.065 0.000 1.032 79 C CA -0.397 58.438 59.018 -0.304 0.000 1.236 79 C CB -0.048 27.327 27.740 -0.608 0.000 1.660 79 C HN 0.749 nan 8.230 nan 0.000 0.510 80 A N 3.380 126.182 122.820 -0.029 0.000 2.251 80 A HA 0.677 4.997 4.320 0.000 0.000 0.209 80 A C 1.126 178.734 177.584 0.041 0.000 1.187 80 A CA 0.986 53.033 52.037 0.016 0.000 0.823 80 A CB -0.373 18.636 19.000 0.015 0.000 0.846 80 A HN 2.296 nan 8.150 nan 0.000 0.486 81 G N -2.697 106.126 108.800 0.038 0.000 2.337 81 G HA2 0.484 4.444 3.960 0.000 0.000 0.298 81 G HA3 0.484 4.444 3.960 0.000 0.000 0.298 81 G C -0.089 174.858 174.900 0.078 0.000 1.335 81 G CA -0.241 44.908 45.100 0.082 0.000 0.875 81 G HN 0.888 nan 8.290 nan 0.000 0.579 82 G N -0.902 107.978 108.800 0.133 0.000 2.539 82 G HA2 0.456 4.416 3.960 0.000 0.000 0.258 82 G HA3 0.456 4.416 3.960 0.000 0.000 0.258 82 G C -0.661 174.338 174.900 0.165 0.000 1.202 82 G CA 0.216 45.402 45.100 0.143 0.000 0.851 82 G HN 0.603 nan 8.290 nan 0.000 0.556 83 D N 0.463 120.958 120.400 0.159 0.000 2.380 83 D HA 0.161 4.801 4.640 0.000 0.000 0.230 83 D C 1.250 177.689 176.300 0.230 0.000 1.154 83 D CA -0.586 53.505 54.000 0.152 0.000 0.859 83 D CB 1.253 42.114 40.800 0.102 0.000 1.045 83 D HN 0.173 nan 8.370 nan 0.000 0.495 84 V N 2.243 122.269 119.914 0.187 0.000 3.647 84 V HA 0.181 4.301 4.120 0.000 0.000 0.279 84 V C 1.894 178.069 176.094 0.136 0.000 1.314 84 V CA 0.048 62.447 62.300 0.165 0.000 1.125 84 V CB -0.416 31.545 31.823 0.231 0.000 0.907 84 V HN 0.329 nan 8.190 nan 0.000 0.434 85 R N 1.779 122.349 120.500 0.116 0.000 2.094 85 R HA -0.104 4.236 4.340 0.000 0.000 0.239 85 R C 2.402 178.844 176.300 0.236 0.000 1.137 85 R CA 1.987 58.162 56.100 0.124 0.000 0.943 85 R CB -0.660 29.715 30.300 0.126 0.000 0.850 85 R HN 0.615 nan 8.270 nan 0.000 0.433 86 A N 0.930 123.877 122.820 0.212 0.000 2.016 86 A HA -0.051 4.269 4.320 0.000 0.000 0.217 86 A C 2.048 179.728 177.584 0.160 0.000 1.162 86 A CA 0.432 52.605 52.037 0.225 0.000 0.662 86 A CB -0.225 18.871 19.000 0.160 0.000 0.812 86 A HN 0.197 nan 8.150 nan 0.000 0.450 87 L N -1.118 120.149 121.223 0.073 0.000 2.042 87 L HA -0.171 4.169 4.340 0.000 0.000 0.210 87 L C 2.225 179.198 176.870 0.172 0.000 1.076 87 L CA 2.390 57.215 54.840 -0.024 0.000 0.749 87 L CB -1.011 40.817 42.059 -0.384 0.000 0.893 87 L HN 0.556 nan 8.230 nan 0.000 0.432 88 Y N -0.349 119.996 120.300 0.075 0.000 2.070 88 Y HA -0.322 4.228 4.550 0.000 0.000 0.280 88 Y C 2.742 178.591 175.900 -0.085 0.000 1.148 88 Y CA 2.375 60.450 58.100 -0.043 0.000 1.125 88 Y CB -0.527 37.742 38.460 -0.317 0.000 0.975 88 Y HN 0.366 nan 8.280 nan 0.000 0.492 89 H N -0.368 118.738 119.070 0.060 0.000 2.353 89 H HA -0.075 4.481 4.556 0.000 0.000 0.300 89 H C 2.383 177.668 175.328 -0.072 0.000 1.090 89 H CA 1.295 57.304 56.048 -0.065 0.000 1.327 89 H CB -0.817 28.987 29.762 0.069 0.000 1.383 89 H HN 0.529 nan 8.280 nan 0.000 0.508 90 A N 0.585 123.466 122.820 0.101 0.000 1.940 90 A HA -0.165 4.155 4.320 0.000 0.000 0.219 90 A C 2.725 180.314 177.584 0.008 0.000 1.176 90 A CA 1.864 53.931 52.037 0.050 0.000 0.631 90 A CB -0.516 18.514 19.000 0.050 0.000 0.814 90 A HN 0.320 nan 8.150 nan 0.000 0.446 91 S N -0.629 115.068 115.700 -0.005 0.000 2.357 91 S HA -0.093 4.377 4.470 0.000 0.000 0.221 91 S C 1.923 176.478 174.600 -0.075 0.000 1.031 91 S CA 1.190 59.390 58.200 -0.000 0.000 0.982 91 S CB -0.464 62.812 63.200 0.126 0.000 0.853 91 S HN 0.338 nan 8.310 nan 0.000 0.458 92 V N 2.467 122.247 119.914 -0.223 0.000 2.282 92 V HA -0.306 3.814 4.120 0.000 0.000 0.249 92 V C 2.686 178.713 176.094 -0.112 0.000 1.057 92 V CA 1.909 64.061 62.300 -0.246 0.000 1.032 92 V CB -1.336 30.232 31.823 -0.426 0.000 0.645 92 V HN 0.547 nan 8.190 nan 0.000 0.447 93 A N -0.013 122.765 122.820 -0.071 0.000 1.884 93 A HA -0.256 4.065 4.320 0.000 0.000 0.219 93 A C 2.378 179.950 177.584 -0.021 0.000 1.197 93 A CA 2.703 54.724 52.037 -0.026 0.000 0.637 93 A CB -0.947 18.053 19.000 -0.001 0.000 0.827 93 A HN 0.677 nan 8.150 nan 0.000 0.450 94 A N -1.210 121.600 122.820 -0.018 0.000 2.066 94 A HA 0.101 4.422 4.320 0.000 0.000 0.218 94 A C 1.002 178.577 177.584 -0.016 0.000 1.157 94 A CA 0.993 53.024 52.037 -0.010 0.000 0.670 94 A CB -0.450 18.549 19.000 -0.001 0.000 0.804 94 A HN 0.550 nan 8.150 nan 0.000 0.453 95 K N -1.530 118.855 120.400 -0.025 0.000 5.230 95 K HA -0.191 4.129 4.320 0.000 0.000 0.331 95 K C 0.818 177.407 176.600 -0.019 0.000 0.863 95 K CA 0.261 56.533 56.287 -0.025 0.000 1.030 95 K CB -1.980 30.505 32.500 -0.025 0.000 1.845 95 K HN 1.513 nan 8.250 nan 0.000 0.404 96 G N 0.359 109.150 108.800 -0.016 0.000 2.179 96 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 96 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 96 G C -0.146 174.739 174.900 -0.025 0.000 0.977 96 G CA 0.281 45.370 45.100 -0.018 0.000 0.641 96 G HN 0.465 nan 8.290 nan 0.000 0.533 97 Q N 0.365 120.152 119.800 -0.021 0.000 2.282 97 Q HA 0.555 4.895 4.340 0.000 0.000 0.260 97 Q C 0.753 176.740 176.000 -0.021 0.000 0.964 97 Q CA -0.300 55.489 55.803 -0.023 0.000 0.880 97 Q CB 2.580 31.311 28.738 -0.012 0.000 1.286 97 Q HN 0.809 nan 8.270 nan 0.000 0.445 98 V N -0.010 119.883 119.914 -0.036 0.000 2.963 98 V HA 0.494 4.614 4.120 0.000 0.000 0.306 98 V C 0.259 176.371 176.094 0.029 0.000 1.077 98 V CA -0.367 61.919 62.300 -0.023 0.000 1.124 98 V CB 0.717 32.494 31.823 -0.076 0.000 0.987 98 V HN 0.892 nan 8.190 nan 0.000 0.487 99 T N -0.422 114.168 114.554 0.061 0.000 2.863 99 T HA 0.478 4.828 4.350 0.000 0.000 0.285 99 T C 0.502 175.275 174.700 0.122 0.000 1.009 99 T CA -0.107 62.039 62.100 0.077 0.000 0.989 99 T CB 1.876 70.776 68.868 0.053 0.000 1.004 99 T HN 0.801 nan 8.240 nan 0.000 0.455 100 E N 1.728 121.994 120.200 0.110 0.000 2.118 100 E HA -0.118 4.233 4.350 0.000 0.000 0.195 100 E C 1.836 178.493 176.600 0.095 0.000 0.992 100 E CA 1.437 57.902 56.400 0.107 0.000 0.804 100 E CB -0.777 28.966 29.700 0.073 0.000 0.741 100 E HN 0.574 nan 8.360 nan 0.000 0.458 101 V N 0.691 120.650 119.914 0.076 0.000 2.282 101 V HA -0.349 3.771 4.120 0.000 0.000 0.249 101 V C 2.345 178.488 176.094 0.081 0.000 1.057 101 V CA 2.109 64.449 62.300 0.067 0.000 1.032 101 V CB -1.026 30.825 31.823 0.046 0.000 0.645 101 V HN 0.487 nan 8.190 nan 0.000 0.447 102 A N -0.611 122.264 122.820 0.093 0.000 1.898 102 A HA -0.232 4.088 4.320 0.000 0.000 0.216 102 A C 2.360 180.140 177.584 0.327 0.000 1.181 102 A CA 2.000 54.133 52.037 0.160 0.000 0.620 102 A CB -0.483 18.616 19.000 0.165 0.000 0.819 102 A HN 0.524 nan 8.150 nan 0.000 0.442 103 K N -0.158 120.405 120.400 0.273 0.000 2.057 103 K HA -0.101 4.219 4.320 0.000 0.000 0.207 103 K C 1.825 178.523 176.600 0.163 0.000 1.049 103 K CA 1.672 58.127 56.287 0.280 0.000 0.931 103 K CB -0.248 32.409 32.500 0.262 0.000 0.714 103 K HN 0.243 nan 8.250 nan 0.000 0.440 104 V N 1.170 121.151 119.914 0.112 0.000 2.307 104 V HA -0.222 3.898 4.120 0.000 0.000 0.245 104 V C 2.074 178.187 176.094 0.032 0.000 1.045 104 V CA 1.884 64.212 62.300 0.046 0.000 1.024 104 V CB -0.636 31.208 31.823 0.035 0.000 0.651 104 V HN 0.343 nan 8.190 nan 0.000 0.449 105 F N 0.795 120.658 119.950 -0.145 0.000 2.043 105 F HA -0.244 4.283 4.527 0.000 0.000 0.297 105 F C 2.061 177.616 175.800 -0.409 0.000 1.121 105 F CA 1.967 59.785 58.000 -0.303 0.000 1.199 105 F CB -0.575 38.164 39.000 -0.435 0.000 0.968 105 F HN 0.137 nan 8.300 nan 0.000 0.478 106 F N 1.317 121.329 119.950 0.103 0.000 2.113 106 F HA -0.140 4.387 4.527 0.000 0.000 0.297 106 F C 2.714 178.161 175.800 -0.588 0.000 1.103 106 F CA 1.659 59.437 58.000 -0.371 0.000 1.248 106 F CB -1.285 37.587 39.000 -0.212 0.000 0.999 106 F HN 0.218 nan 8.300 nan 0.000 0.475 107 E N 0.428 120.585 120.200 -0.073 0.000 2.110 107 E HA -0.225 4.125 4.350 0.000 0.000 0.193 107 E C 1.689 178.226 176.600 -0.104 0.000 0.988 107 E CA 1.735 58.101 56.400 -0.057 0.000 0.804 107 E CB -0.655 29.023 29.700 -0.037 0.000 0.745 107 E HN 0.536 nan 8.360 nan 0.000 0.458 108 E N 0.931 121.044 120.200 -0.145 0.000 2.076 108 E HA -0.145 4.205 4.350 0.000 0.000 0.190 108 E C 2.103 178.602 176.600 -0.169 0.000 0.979 108 E CA 0.792 57.107 56.400 -0.142 0.000 0.807 108 E CB -0.004 29.616 29.700 -0.133 0.000 0.761 108 E HN 0.373 nan 8.360 nan 0.000 0.454 109 E N 0.286 120.320 120.200 -0.277 0.000 2.085 109 E HA -0.219 4.131 4.350 0.000 0.000 0.194 109 E C 1.633 178.230 176.600 -0.005 0.000 0.994 109 E CA 1.119 57.403 56.400 -0.193 0.000 0.801 109 E CB 0.006 29.528 29.700 -0.296 0.000 0.743 109 E HN 0.258 nan 8.360 nan 0.000 0.453 110 Y N 0.667 120.912 120.300 -0.091 0.000 2.242 110 Y HA -0.050 4.500 4.550 0.000 0.000 0.291 110 Y C 2.396 177.961 175.900 -0.559 0.000 1.137 110 Y CA 0.764 58.648 58.100 -0.360 0.000 1.181 110 Y CB -0.552 37.815 38.460 -0.155 0.000 0.989 110 Y HN 0.032 nan 8.280 nan 0.000 0.527 111 R N -0.462 119.970 120.500 -0.114 0.000 2.081 111 R HA -0.178 4.162 4.340 0.000 0.000 0.235 111 R C 2.190 178.489 176.300 -0.002 0.000 1.131 111 R CA 1.425 57.481 56.100 -0.073 0.000 0.960 111 R CB -0.885 29.388 30.300 -0.046 0.000 0.856 111 R HN 0.268 nan 8.270 nan 0.000 0.436 112 L N 1.794 123.011 121.223 -0.010 0.000 2.012 112 L HA -0.186 4.154 4.340 0.000 0.000 0.210 112 L C 1.428 178.347 176.870 0.083 0.000 1.073 112 L CA 1.961 56.821 54.840 0.035 0.000 0.748 112 L CB -0.646 41.422 42.059 0.014 0.000 0.891 112 L HN 0.069 nan 8.230 nan 0.000 0.431 113 D N -1.408 119.034 120.400 0.070 0.000 2.104 113 D HA -0.275 4.365 4.640 0.000 0.000 0.194 113 D C 2.075 178.562 176.300 0.311 0.000 0.994 113 D CA 1.906 56.043 54.000 0.228 0.000 0.830 113 D CB -0.452 40.527 40.800 0.299 0.000 0.959 113 D HN 0.514 nan 8.370 nan 0.000 0.452 114 Y N 1.331 121.530 120.300 -0.170 0.000 2.181 114 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 114 Y C 2.236 178.225 175.900 0.149 0.000 1.146 114 Y CA 1.062 59.140 58.100 -0.036 0.000 1.164 114 Y CB -0.345 37.971 38.460 -0.239 0.000 0.982 114 Y HN -0.060 nan 8.280 nan 0.000 0.515 115 L N 0.177 121.523 121.223 0.205 0.000 2.042 115 L HA -0.211 4.129 4.340 0.000 0.000 0.210 115 L C 2.014 179.007 176.870 0.204 0.000 1.076 115 L CA 1.806 56.769 54.840 0.205 0.000 0.749 115 L CB -0.909 41.275 42.059 0.208 0.000 0.893 115 L HN 0.345 nan 8.230 nan 0.000 0.432 116 L N -0.947 120.369 121.223 0.155 0.000 2.017 116 L HA -0.248 4.092 4.340 0.000 0.000 0.208 116 L C 2.690 179.627 176.870 0.111 0.000 1.073 116 L CA 1.561 56.451 54.840 0.084 0.000 0.745 116 L CB -1.077 41.007 42.059 0.041 0.000 0.894 116 L HN 0.430 nan 8.230 nan 0.000 0.432 117 H N -0.775 118.308 119.070 0.022 0.000 2.422 117 H HA -0.106 4.450 4.556 0.000 0.000 0.298 117 H C 1.594 176.887 175.328 -0.059 0.000 1.098 117 H CA 1.785 57.822 56.048 -0.019 0.000 1.315 117 H CB -0.065 29.653 29.762 -0.074 0.000 1.382 117 H HN 0.446 nan 8.280 nan 0.000 0.523 118 T N -2.748 111.810 114.554 0.006 0.000 3.248 118 T HA -0.001 4.349 4.350 0.000 0.000 0.271 118 T C 1.205 175.968 174.700 0.106 0.000 1.005 118 T CA -0.468 61.606 62.100 -0.043 0.000 0.902 118 T CB -0.560 68.144 68.868 -0.273 0.000 1.102 118 T HN 0.141 nan 8.240 nan 0.000 0.548 119 Y N 2.579 122.903 120.300 0.039 0.000 2.333 119 Y HA 0.171 4.721 4.550 0.000 0.000 0.290 119 Y C 2.134 178.091 175.900 0.095 0.000 1.144 119 Y CA 1.317 59.463 58.100 0.076 0.000 1.228 119 Y CB -0.582 37.935 38.460 0.096 0.000 0.985 119 Y HN 0.550 nan 8.280 nan 0.000 0.542 120 G N -0.264 108.606 108.800 0.118 0.000 5.155 120 G HA2 -0.357 3.603 3.960 0.000 0.000 0.239 120 G HA3 -0.357 3.603 3.960 0.000 0.000 0.239 120 G C 0.580 175.615 174.900 0.226 0.000 1.409 120 G CA 0.295 45.445 45.100 0.083 0.000 0.927 120 G HN 0.342 nan 8.290 nan 0.000 0.710 121 K N 2.544 123.004 120.400 0.099 0.000 2.319 121 K HA 0.420 4.740 4.320 0.000 0.000 0.265 121 K C -2.386 174.366 176.600 0.254 0.000 1.000 121 K CA -1.107 55.275 56.287 0.159 0.000 0.943 121 K CB 0.454 32.984 32.500 0.050 0.000 0.950 121 K HN 0.187 nan 8.250 nan 0.000 0.485 122 P HA -0.029 nan 4.420 nan 0.000 0.265 122 P C -0.979 176.350 177.300 0.049 0.000 1.193 122 P CA -0.032 62.955 63.100 -0.190 0.000 0.765 122 P CB 0.532 31.984 31.700 -0.413 0.000 0.823 123 V N 5.295 125.283 119.914 0.123 0.000 2.350 123 V HA 0.301 4.421 4.120 0.000 0.000 0.285 123 V C 0.102 176.244 176.094 0.080 0.000 1.014 123 V CA -0.577 61.755 62.300 0.053 0.000 0.831 123 V CB 1.337 33.160 31.823 -0.000 0.000 1.000 123 V HN 0.417 nan 8.190 nan 0.000 0.433 124 L N 6.359 127.595 121.223 0.023 0.000 2.275 124 L HA 0.664 5.004 4.340 0.000 0.000 0.288 124 L C -0.607 176.282 176.870 0.031 0.000 1.046 124 L CA -0.201 54.667 54.840 0.048 0.000 0.805 124 L CB 1.452 43.497 42.059 -0.022 0.000 1.193 124 L HN 0.452 nan 8.230 nan 0.000 0.426 125 V N 4.907 124.823 119.914 0.002 0.000 2.398 125 V HA 0.197 4.317 4.120 0.000 0.000 0.286 125 V C -0.538 175.506 176.094 -0.083 0.000 1.026 125 V CA -0.523 61.709 62.300 -0.114 0.000 0.868 125 V CB 1.628 33.277 31.823 -0.290 0.000 0.982 125 V HN 0.796 nan 8.190 nan 0.000 0.443 126 W N 5.372 126.530 121.300 -0.237 0.000 2.292 126 W HA 0.467 5.127 4.660 0.000 0.000 0.352 126 W C 0.483 176.838 176.519 -0.274 0.000 0.962 126 W CA -0.737 56.516 57.345 -0.153 0.000 1.496 126 W CB 1.235 30.703 29.460 0.014 0.000 1.381 126 W HN 0.767 nan 8.180 nan 0.000 0.363 127 G N 3.727 112.196 108.800 -0.553 0.000 3.939 127 G HA2 -0.012 3.948 3.960 0.000 0.000 0.268 127 G HA3 -0.012 3.948 3.960 0.000 0.000 0.268 127 G C -0.430 174.228 174.900 -0.403 0.000 1.172 127 G CA -0.336 44.459 45.100 -0.508 0.000 1.614 127 G HN 0.515 nan 8.290 nan 0.000 0.639 128 D N 0.488 120.609 120.400 -0.464 0.000 2.329 128 D HA 0.500 5.140 4.640 0.000 0.000 0.246 128 D C 1.362 177.625 176.300 -0.063 0.000 1.111 128 D CA 1.179 54.969 54.000 -0.350 0.000 0.941 128 D CB 0.980 41.594 40.800 -0.310 0.000 1.169 128 D HN 0.504 nan 8.370 nan 0.000 0.441 129 G N 1.462 110.241 108.800 -0.035 0.000 2.566 129 G HA2 -0.278 3.682 3.960 0.000 0.000 0.280 129 G HA3 -0.278 3.682 3.960 0.000 0.000 0.280 129 G C 0.041 174.954 174.900 0.021 0.000 1.225 129 G CA 0.089 45.200 45.100 0.019 0.000 0.966 129 G HN 0.717 nan 8.290 nan 0.000 0.560 130 I N 0.886 121.482 120.570 0.043 0.000 2.471 130 I HA 0.439 4.609 4.170 0.000 0.000 0.286 130 I C 0.759 176.928 176.117 0.087 0.000 1.079 130 I CA -0.177 61.141 61.300 0.029 0.000 1.398 130 I CB 0.837 38.845 38.000 0.014 0.000 1.403 130 I HN 0.448 nan 8.210 nan 0.000 0.530 134 G N 0.460 109.382 108.800 0.203 0.000 2.475 134 G HA2 0.132 4.092 3.960 0.000 0.000 0.220 134 G HA3 0.132 4.092 3.960 0.000 0.000 0.220 134 G C 1.745 176.746 174.900 0.168 0.000 1.125 134 G CA 1.921 47.139 45.100 0.197 0.000 0.755 134 G HN 1.401 nan 8.290 nan 0.000 0.565 135 G N 0.628 109.506 108.800 0.130 0.000 2.418 135 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 135 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 135 G C 1.675 176.736 174.900 0.268 0.000 1.158 135 G CA 0.925 46.104 45.100 0.131 0.000 0.771 135 G HN 0.383 nan 8.290 nan 0.000 0.545 136 L N 1.840 123.195 121.223 0.221 0.000 2.131 136 L HA 0.152 4.492 4.340 0.000 0.000 0.210 136 L C 2.750 179.744 176.870 0.206 0.000 1.092 136 L CA 1.879 56.830 54.840 0.185 0.000 0.759 136 L CB -1.055 41.109 42.059 0.175 0.000 0.903 136 L HN 0.180 nan 8.230 nan 0.000 0.435 137 G N -0.068 108.909 108.800 0.296 0.000 2.514 137 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 137 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 137 G C 1.037 176.128 174.900 0.319 0.000 1.198 137 G CA 0.775 46.102 45.100 0.377 0.000 0.780 137 G HN 0.352 nan 8.290 nan 0.000 0.565 141 G N 0.504 108.981 108.800 -0.539 0.000 2.744 141 G HA2 0.459 4.419 3.960 0.000 0.000 0.211 141 G HA3 0.459 4.419 3.960 0.000 0.000 0.211 141 G C 0.840 175.471 174.900 -0.448 0.000 1.146 141 G CA 1.158 45.567 45.100 -1.152 0.000 0.787 141 G HN 1.237 nan 8.290 nan 0.000 0.534 142 A N 0.754 123.437 122.820 -0.228 0.000 2.507 142 A HA 0.434 4.754 4.320 0.000 0.000 0.235 142 A C 1.833 179.406 177.584 -0.018 0.000 1.070 142 A CA 0.710 52.704 52.037 -0.071 0.000 0.768 142 A CB 0.414 19.389 19.000 -0.042 0.000 1.011 142 A HN 0.648 nan 8.150 nan 0.000 0.502 143 S N 0.285 116.043 115.700 0.098 0.000 2.478 143 S HA 0.037 4.507 4.470 0.000 0.000 0.222 143 S C 0.278 174.815 174.600 -0.105 0.000 1.008 143 S CA 0.944 59.203 58.200 0.097 0.000 0.928 143 S CB -0.243 63.191 63.200 0.390 0.000 0.781 143 S HN 0.753 nan 8.310 nan 0.000 0.518 144 H N 1.569 120.679 119.070 0.065 0.000 2.791 144 H HA 0.482 5.038 4.556 0.000 0.000 0.272 144 H C -1.061 174.291 175.328 0.041 0.000 1.188 144 H CA -0.595 55.510 56.048 0.095 0.000 1.436 144 H CB 0.651 30.471 29.762 0.096 0.000 1.467 144 H HN 0.204 nan 8.280 nan 0.000 0.500 145 K N 2.555 122.990 120.400 0.058 0.000 2.268 145 K HA 0.356 4.676 4.320 0.000 0.000 0.276 145 K C -0.593 175.996 176.600 -0.017 0.000 1.080 145 K CA -0.551 55.717 56.287 -0.033 0.000 0.910 145 K CB 1.580 34.021 32.500 -0.098 0.000 1.163 145 K HN 0.195 nan 8.250 nan 0.000 0.465 146 V N 4.408 124.291 119.914 -0.052 0.000 2.394 146 V HA 0.238 4.358 4.120 0.000 0.000 0.282 146 V C 0.245 176.175 176.094 -0.274 0.000 1.031 146 V CA -0.852 61.398 62.300 -0.084 0.000 0.881 146 V CB 1.162 32.983 31.823 -0.004 0.000 0.982 146 V HN 0.520 nan 8.190 nan 0.000 0.451 147 V N 2.165 121.952 119.914 -0.212 0.000 2.994 147 V HA 1.001 5.121 4.120 0.000 0.000 0.318 147 V C 0.044 175.934 176.094 -0.341 0.000 1.085 147 V CA -0.314 61.835 62.300 -0.251 0.000 0.998 147 V CB 1.901 33.685 31.823 -0.066 0.000 1.063 147 V HN 0.914 nan 8.190 nan 0.000 0.447 148 T N -1.677 112.682 114.554 -0.324 0.000 2.831 148 T HA 0.462 4.812 4.350 0.000 0.000 0.287 148 T C 0.579 175.256 174.700 -0.038 0.000 1.070 148 T CA 0.178 62.054 62.100 -0.373 0.000 1.010 148 T CB 1.866 70.491 68.868 -0.405 0.000 1.264 148 T HN 0.991 nan 8.240 nan 0.000 0.532 149 E N 0.318 120.526 120.200 0.015 0.000 2.516 149 E HA -0.078 4.272 4.350 0.000 0.000 0.199 149 E C 1.327 177.970 176.600 0.071 0.000 1.069 149 E CA 1.413 57.914 56.400 0.168 0.000 0.876 149 E CB -0.653 29.145 29.700 0.163 0.000 0.843 149 E HN 0.838 nan 8.360 nan 0.000 0.530 150 T N -2.466 112.096 114.554 0.012 0.000 3.023 150 T HA 0.168 4.518 4.350 0.000 0.000 0.253 150 T C 0.643 175.337 174.700 -0.010 0.000 1.038 150 T CA -0.309 61.796 62.100 0.008 0.000 0.962 150 T CB -0.045 68.829 68.868 0.011 0.000 1.018 150 T HN -0.031 nan 8.240 nan 0.000 0.521 151 S N 2.824 118.503 115.700 -0.034 0.000 2.552 151 S HA 0.387 4.857 4.470 0.000 0.000 0.289 151 S C -0.129 174.458 174.600 -0.021 0.000 1.304 151 S CA -0.270 57.903 58.200 -0.045 0.000 1.063 151 S CB 0.177 63.336 63.200 -0.069 0.000 0.848 151 S HN 0.336 nan 8.310 nan 0.000 0.499 152 R N 1.957 122.436 120.500 -0.035 0.000 2.515 152 R HA 0.544 4.884 4.340 0.000 0.000 0.291 152 R C -1.317 174.927 176.300 -0.092 0.000 1.046 152 R CA -0.437 55.625 56.100 -0.063 0.000 0.914 152 R CB 0.876 31.128 30.300 -0.079 0.000 1.191 152 R HN 0.563 nan 8.270 nan 0.000 0.435 153 I N 1.518 122.045 120.570 -0.072 0.000 2.533 153 I HA 0.831 5.001 4.170 0.000 0.000 0.290 153 I C -0.159 175.960 176.117 0.004 0.000 1.056 153 I CA -0.526 60.760 61.300 -0.023 0.000 1.057 153 I CB 2.247 40.256 38.000 0.015 0.000 1.240 153 I HN 0.712 nan 8.210 nan 0.000 0.423 157 E N 0.661 120.963 120.200 0.170 0.000 2.058 157 E HA -0.133 4.217 4.350 0.000 0.000 0.194 157 E C 1.827 178.531 176.600 0.172 0.000 0.997 157 E CA 1.525 58.028 56.400 0.172 0.000 0.801 157 E CB -0.581 29.199 29.700 0.134 0.000 0.746 157 E HN 0.170 nan 8.360 nan 0.000 0.450 158 V N 0.685 120.701 119.914 0.169 0.000 2.439 158 V HA -0.330 3.790 4.120 0.000 0.000 0.253 158 V C 1.860 178.024 176.094 0.117 0.000 1.074 158 V CA 2.519 64.909 62.300 0.149 0.000 1.076 158 V CB -0.570 31.384 31.823 0.219 0.000 0.664 158 V HN 0.382 nan 8.190 nan 0.000 0.461 159 T N 1.067 115.724 114.554 0.171 0.000 2.833 159 T HA -0.081 4.269 4.350 0.000 0.000 0.269 159 T C 1.362 176.218 174.700 0.261 0.000 1.054 159 T CA 1.900 64.127 62.100 0.211 0.000 1.135 159 T CB -0.318 68.663 68.868 0.189 0.000 0.869 159 T HN 0.811 nan 8.240 nan 0.000 0.466 160 I N -2.162 118.538 120.570 0.218 0.000 3.914 160 I HA 0.566 4.736 4.170 0.000 0.000 0.333 160 I C 1.138 177.401 176.117 0.243 0.000 1.449 160 I CA -0.312 61.127 61.300 0.232 0.000 1.135 160 I CB -0.220 37.867 38.000 0.146 0.000 1.073 160 I HN 0.168 nan 8.210 nan 0.000 0.401 161 G N 1.757 110.634 108.800 0.128 0.000 2.221 161 G HA2 -0.275 3.685 3.960 0.000 0.000 0.265 161 G HA3 -0.275 3.685 3.960 0.000 0.000 0.265 161 G C -0.193 174.844 174.900 0.228 0.000 1.041 161 G CA 0.718 45.842 45.100 0.040 0.000 0.807 161 G HN 0.464 nan 8.290 nan 0.000 0.502 162 L N -0.741 120.651 121.223 0.280 0.000 2.884 162 L HA 0.970 5.310 4.340 0.000 0.000 0.199 162 L C 0.604 177.670 176.870 0.326 0.000 1.828 162 L CA -0.375 54.657 54.840 0.321 0.000 2.124 162 L CB 0.624 42.871 42.059 0.313 0.000 2.736 162 L HN 0.633 nan 8.230 nan 0.000 0.592 163 Y N -3.508 116.875 120.300 0.138 0.000 2.728 163 Y HA 0.636 5.186 4.550 0.000 0.000 0.330 163 Y C -2.734 173.261 175.900 0.158 0.000 1.234 163 Y CA -3.067 55.112 58.100 0.131 0.000 1.070 163 Y CB -0.345 38.180 38.460 0.108 0.000 1.300 163 Y HN 0.224 nan 8.280 nan 0.000 0.467 164 P HA 0.137 nan 4.420 nan 0.000 0.268 164 P C -0.801 176.408 177.300 -0.152 0.000 1.485 164 P CA 0.322 63.418 63.100 -0.007 0.000 1.102 164 P CB 0.263 32.021 31.700 0.096 0.000 1.501 165 D N 2.037 122.263 120.400 -0.290 0.000 2.350 165 D HA 0.023 4.663 4.640 0.000 0.000 0.272 165 D C 0.408 176.717 176.300 0.014 0.000 1.204 165 D CA -0.232 53.633 54.000 -0.225 0.000 1.124 165 D CB -0.710 39.931 40.800 -0.265 0.000 1.189 165 D HN 0.103 nan 8.370 nan 0.000 0.556 166 V N -3.310 116.707 119.914 0.172 0.000 5.482 166 V HA -0.040 4.080 4.120 0.000 0.000 0.262 166 V C 1.039 177.347 176.094 0.357 0.000 0.664 166 V CA 1.574 64.125 62.300 0.417 0.000 0.609 166 V CB -2.611 29.528 31.823 0.527 0.000 0.306 166 V HN 1.669 nan 8.190 nan 0.000 0.731 167 G N -0.423 108.278 108.800 -0.165 0.000 2.179 167 G HA2 -0.119 3.841 3.960 0.000 0.000 0.260 167 G HA3 -0.119 3.841 3.960 0.000 0.000 0.260 167 G C 1.673 176.209 174.900 -0.607 0.000 0.977 167 G CA 0.893 45.656 45.100 -0.563 0.000 0.641 167 G HN 2.239 nan 8.290 nan 0.000 0.533 168 G N 0.621 108.961 108.800 -0.765 0.000 2.503 168 G HA2 -0.130 3.830 3.960 0.000 0.000 0.221 168 G HA3 -0.130 3.830 3.960 0.000 0.000 0.221 168 G C 1.913 176.422 174.900 -0.652 0.000 1.131 168 G CA 2.057 46.453 45.100 -1.173 0.000 0.756 168 G HN 0.961 nan 8.290 nan 0.000 0.572 169 S N -0.821 114.672 115.700 -0.346 0.000 2.419 169 S HA -0.120 4.350 4.470 0.000 0.000 0.235 169 S C 1.835 176.280 174.600 -0.259 0.000 1.019 169 S CA 1.282 59.336 58.200 -0.242 0.000 0.982 169 S CB -0.272 62.831 63.200 -0.160 0.000 0.789 169 S HN 0.612 nan 8.310 nan 0.000 0.490 170 Y N 1.331 121.395 120.300 -0.392 0.000 2.239 170 Y HA 0.056 4.606 4.550 0.000 0.000 0.293 170 Y C 1.914 177.728 175.900 -0.143 0.000 1.126 170 Y CA 1.113 59.060 58.100 -0.255 0.000 1.128 170 Y CB -0.355 37.965 38.460 -0.233 0.000 1.066 170 Y HN 0.313 nan 8.280 nan 0.000 0.516 171 F N -0.977 119.052 119.950 0.132 0.000 2.367 171 F HA 0.032 4.559 4.527 0.000 0.000 0.298 171 F C 1.587 177.377 175.800 -0.016 0.000 1.094 171 F CA 0.783 58.829 58.000 0.078 0.000 1.409 171 F CB -1.356 37.750 39.000 0.178 0.000 1.064 171 F HN -0.013 nan 8.300 nan 0.000 0.528 172 L N 0.745 121.887 121.223 -0.135 0.000 2.017 172 L HA -0.207 4.133 4.340 0.000 0.000 0.208 172 L C 2.389 179.242 176.870 -0.028 0.000 1.073 172 L CA 1.437 56.278 54.840 0.002 0.000 0.745 172 L CB -0.902 41.108 42.059 -0.082 0.000 0.894 172 L HN 0.169 nan 8.230 nan 0.000 0.432 173 N N 0.063 118.690 118.700 -0.122 0.000 2.149 173 N HA -0.119 4.621 4.740 0.000 0.000 0.188 173 N C 1.094 176.526 175.510 -0.130 0.000 1.019 173 N CA 0.947 53.912 53.050 -0.143 0.000 0.857 173 N CB -0.210 38.153 38.487 -0.206 0.000 0.997 173 N HN 0.291 nan 8.380 nan 0.000 0.426 177 G N 2.261 111.039 108.800 -0.037 0.000 2.651 177 G HA2 -0.239 3.721 3.960 0.000 0.000 0.315 177 G HA3 -0.239 3.721 3.960 0.000 0.000 0.315 177 G C -0.141 174.747 174.900 -0.020 0.000 1.258 177 G CA 0.487 45.573 45.100 -0.023 0.000 1.002 177 G HN 0.794 nan 8.290 nan 0.000 0.551 181 L N 0.874 122.154 121.223 0.095 0.000 2.046 181 L HA 0.280 4.620 4.340 0.000 0.000 0.208 181 L C 2.364 179.326 176.870 0.154 0.000 1.077 181 L CA 2.483 57.382 54.840 0.098 0.000 0.747 181 L CB -0.611 41.481 42.059 0.056 0.000 0.896 181 L HN 0.284 nan 8.230 nan 0.000 0.432 182 F N -0.383 119.594 119.950 0.046 0.000 2.134 182 F HA -0.221 4.306 4.527 0.000 0.000 0.299 182 F C 1.981 177.840 175.800 0.099 0.000 1.097 182 F CA 1.849 59.882 58.000 0.055 0.000 1.264 182 F CB -0.239 38.780 39.000 0.031 0.000 1.001 182 F HN 0.058 nan 8.300 nan 0.000 0.479 183 L N -0.334 120.997 121.223 0.180 0.000 2.093 183 L HA -0.073 4.267 4.340 0.000 0.000 0.208 183 L C 2.730 179.653 176.870 0.087 0.000 1.085 183 L CA 1.213 56.131 54.840 0.131 0.000 0.755 183 L CB -1.350 40.862 42.059 0.255 0.000 0.904 183 L HN 0.328 nan 8.230 nan 0.000 0.435 184 G N -0.311 108.551 108.800 0.104 0.000 2.430 184 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 184 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 184 G C 1.572 176.535 174.900 0.106 0.000 1.146 184 G CA 0.191 45.364 45.100 0.122 0.000 0.793 184 G HN 0.227 nan 8.290 nan 0.000 0.537 185 L N 0.891 122.139 121.223 0.042 0.000 2.307 185 L HA 0.096 4.436 4.340 0.000 0.000 0.211 185 L C 2.806 179.652 176.870 -0.041 0.000 1.099 185 L CA 1.468 56.323 54.840 0.024 0.000 0.816 185 L CB -0.041 41.986 42.059 -0.055 0.000 0.952 185 L HN 0.325 nan 8.230 nan 0.000 0.455 186 T N -3.888 110.568 114.554 -0.164 0.000 3.040 186 T HA 0.341 4.691 4.350 0.000 0.000 0.250 186 T C 1.220 175.913 174.700 -0.012 0.000 1.058 186 T CA 0.286 62.276 62.100 -0.182 0.000 0.988 186 T CB 0.356 68.911 68.868 -0.522 0.000 0.993 186 T HN 0.195 nan 8.240 nan 0.000 0.519 187 A N 0.778 123.633 122.820 0.060 0.000 2.715 187 A HA -0.244 4.076 4.320 0.000 0.000 0.301 187 A C 0.281 178.000 177.584 0.224 0.000 1.515 187 A CA 0.672 52.806 52.037 0.161 0.000 0.816 187 A CB -2.907 16.199 19.000 0.176 0.000 1.004 187 A HN 0.925 nan 8.150 nan 0.000 0.483 188 Y N 1.158 121.489 120.300 0.051 0.000 2.895 188 Y HA 0.170 4.720 4.550 0.000 0.000 0.334 188 Y C 1.096 177.183 175.900 0.313 0.000 1.261 188 Y CA 1.451 59.638 58.100 0.145 0.000 1.560 188 Y CB 0.233 38.788 38.460 0.158 0.000 1.253 188 Y HN 0.571 nan 8.280 nan 0.000 0.582 192 A N -0.156 122.686 122.820 0.036 0.000 1.940 192 A HA 0.167 4.487 4.320 0.000 0.000 0.219 192 A C 2.069 179.644 177.584 -0.014 0.000 1.176 192 A CA 2.896 54.963 52.037 0.050 0.000 0.631 192 A CB -1.367 17.752 19.000 0.198 0.000 0.814 192 A HN 1.065 nan 8.150 nan 0.000 0.446 193 A N -0.228 122.554 122.820 -0.064 0.000 1.968 193 A HA -0.118 4.202 4.320 0.000 0.000 0.217 193 A C 1.749 179.330 177.584 -0.005 0.000 1.169 193 A CA 1.602 53.584 52.037 -0.090 0.000 0.638 193 A CB -0.407 18.515 19.000 -0.130 0.000 0.812 193 A HN 0.481 nan 8.150 nan 0.000 0.446 194 D N 0.330 120.748 120.400 0.030 0.000 2.117 194 D HA -0.053 4.587 4.640 0.000 0.000 0.198 194 D C 2.253 178.632 176.300 0.130 0.000 0.982 194 D CA 1.489 55.553 54.000 0.106 0.000 0.828 194 D CB -0.387 40.515 40.800 0.171 0.000 0.967 194 D HN 0.417 nan 8.370 nan 0.000 0.464 195 A N 0.702 123.568 122.820 0.077 0.000 1.898 195 A HA -0.170 4.150 4.320 0.000 0.000 0.216 195 A C 2.591 180.180 177.584 0.008 0.000 1.181 195 A CA 1.232 53.292 52.037 0.039 0.000 0.620 195 A CB -0.966 18.040 19.000 0.011 0.000 0.819 195 A HN 0.326 nan 8.150 nan 0.000 0.442 196 C N -2.124 117.183 119.300 0.011 0.000 2.413 196 C HA -0.138 4.322 4.460 0.000 0.000 0.276 196 C C 2.483 177.478 174.990 0.009 0.000 1.236 196 C CA 1.102 60.114 59.018 -0.009 0.000 1.735 196 C CB -1.599 26.133 27.740 -0.014 0.000 2.031 196 C HN 0.723 nan 8.230 nan 0.000 0.474 197 Y N 2.296 122.559 120.300 -0.062 0.000 2.097 197 Y HA -0.198 4.352 4.550 0.000 0.000 0.282 197 Y C 2.388 178.259 175.900 -0.048 0.000 1.152 197 Y CA 2.322 60.385 58.100 -0.061 0.000 1.136 197 Y CB -0.530 37.888 38.460 -0.069 0.000 0.975 197 Y HN 0.262 nan 8.280 nan 0.000 0.498 198 V N -1.915 117.885 119.914 -0.191 0.000 3.623 198 V HA 0.394 4.514 4.120 0.000 0.000 0.271 198 V C 1.441 177.434 176.094 -0.168 0.000 1.248 198 V CA 0.861 63.008 62.300 -0.255 0.000 1.156 198 V CB -0.537 31.261 31.823 -0.041 0.000 0.870 198 V HN 0.774 nan 8.190 nan 0.000 0.453 199 G N 0.549 109.264 108.800 -0.142 0.000 2.131 199 G HA2 -0.224 3.736 3.960 0.000 0.000 0.223 199 G HA3 -0.224 3.736 3.960 0.000 0.000 0.223 199 G C 0.348 175.180 174.900 -0.113 0.000 0.990 199 G CA 0.381 45.409 45.100 -0.120 0.000 0.671 199 G HN 0.520 nan 8.290 nan 0.000 0.521 200 L N -0.285 120.873 121.223 -0.109 0.000 2.567 200 L HA 0.548 4.888 4.340 0.000 0.000 0.225 200 L C 1.348 178.140 176.870 -0.129 0.000 1.119 200 L CA 0.949 55.699 54.840 -0.150 0.000 0.871 200 L CB 0.158 42.137 42.059 -0.134 0.000 1.036 200 L HN 0.587 nan 8.230 nan 0.000 0.459 201 A N -0.997 121.762 122.820 -0.102 0.000 2.427 201 A HA 0.389 4.710 4.320 0.000 0.000 0.298 201 A C -0.384 177.131 177.584 -0.115 0.000 1.036 201 A CA -0.618 51.364 52.037 -0.093 0.000 0.701 201 A CB 1.056 20.023 19.000 -0.055 0.000 1.250 201 A HN 0.010 nan 8.150 nan 0.000 0.412 202 D N 0.440 120.751 120.400 -0.148 0.000 2.277 202 D HA 0.093 4.733 4.640 0.000 0.000 0.209 202 D C -0.072 175.918 176.300 -0.516 0.000 0.970 202 D CA 1.257 55.066 54.000 -0.318 0.000 0.874 202 D CB 0.263 40.858 40.800 -0.340 0.000 0.982 202 D HN 0.659 nan 8.370 nan 0.000 0.504 203 H N -1.324 117.754 119.070 0.014 0.000 2.980 203 H HA 0.270 4.826 4.556 0.000 0.000 0.367 203 H C -1.539 173.839 175.328 0.084 0.000 1.206 203 H CA -0.638 55.442 56.048 0.052 0.000 1.126 203 H CB 2.016 31.808 29.762 0.050 0.000 1.838 203 H HN -0.066 nan 8.280 nan 0.000 0.552 204 Y N 1.846 122.205 120.300 0.099 0.000 2.346 204 Y HA 0.476 5.026 4.550 0.000 0.000 0.332 204 Y C -1.593 174.321 175.900 0.024 0.000 0.985 204 Y CA -0.412 57.695 58.100 0.011 0.000 1.112 204 Y CB 0.653 39.112 38.460 -0.002 0.000 1.170 204 Y HN 0.471 nan 8.280 nan 0.000 0.447 205 L N 4.033 124.887 121.223 -0.616 0.000 2.422 205 L HA 0.562 4.902 4.340 0.000 0.000 0.263 205 L C -0.362 176.069 176.870 -0.732 0.000 1.110 205 L CA -1.304 53.241 54.840 -0.491 0.000 1.065 205 L CB 1.672 43.684 42.059 -0.079 0.000 1.701 205 L HN 0.631 nan 8.230 nan 0.000 0.548 206 N N -0.664 117.871 118.700 -0.275 0.000 2.432 206 N HA 0.296 5.036 4.740 0.000 0.000 0.292 206 N C 0.227 175.763 175.510 0.043 0.000 1.193 206 N CA -0.694 52.261 53.050 -0.158 0.000 0.878 206 N CB 2.395 40.856 38.487 -0.043 0.000 1.252 206 N HN 0.407 nan 8.380 nan 0.000 0.520 207 R N 0.846 121.388 120.500 0.070 0.000 2.081 207 R HA -0.141 4.199 4.340 0.000 0.000 0.235 207 R C 0.901 177.386 176.300 0.309 0.000 1.131 207 R CA 1.800 58.044 56.100 0.240 0.000 0.960 207 R CB -0.115 30.272 30.300 0.145 0.000 0.856 207 R HN 0.684 nan 8.270 nan 0.000 0.436 208 D N -0.449 120.049 120.400 0.164 0.000 2.319 208 D HA -0.084 4.556 4.640 0.000 0.000 0.230 208 D C -0.086 176.269 176.300 0.091 0.000 1.094 208 D CA 0.251 54.318 54.000 0.112 0.000 0.856 208 D CB 0.001 40.841 40.800 0.067 0.000 0.915 208 D HN 0.192 nan 8.370 nan 0.000 0.517 209 D N 0.991 121.476 120.400 0.141 0.000 2.349 209 D HA -0.067 4.573 4.640 0.000 0.000 0.224 209 D C 1.751 178.061 176.300 0.016 0.000 1.029 209 D CA 0.107 54.165 54.000 0.096 0.000 0.879 209 D CB 0.187 41.062 40.800 0.125 0.000 0.906 209 D HN 0.383 nan 8.370 nan 0.000 0.528 210 K N 1.276 121.625 120.400 -0.086 0.000 2.044 210 K HA -0.196 4.124 4.320 0.000 0.000 0.210 210 K C 1.628 178.166 176.600 -0.103 0.000 1.049 210 K CA 1.228 57.217 56.287 -0.496 0.000 0.927 210 K CB 0.202 32.319 32.500 -0.639 0.000 0.713 210 K HN 0.093 nan 8.250 nan 0.000 0.443 211 E N 0.787 120.951 120.200 -0.061 0.000 2.031 211 E HA -0.137 4.213 4.350 0.000 0.000 0.193 211 E C 1.159 177.777 176.600 0.030 0.000 0.994 211 E CA 0.436 56.833 56.400 -0.005 0.000 0.800 211 E CB -0.157 29.518 29.700 -0.041 0.000 0.752 211 E HN 0.258 nan 8.360 nan 0.000 0.447 215 D N 1.768 122.235 120.400 0.112 0.000 2.104 215 D HA -0.016 4.624 4.640 0.000 0.000 0.194 215 D C 1.472 177.785 176.300 0.022 0.000 0.994 215 D CA 1.499 55.531 54.000 0.053 0.000 0.830 215 D CB -0.577 40.238 40.800 0.025 0.000 0.959 215 D HN 0.256 nan 8.370 nan 0.000 0.452 219 T N -1.653 112.927 114.554 0.043 0.000 3.044 219 T HA 0.482 4.832 4.350 0.000 0.000 0.260 219 T C 0.420 175.068 174.700 -0.087 0.000 1.019 219 T CA 0.111 62.206 62.100 -0.008 0.000 0.921 219 T CB -0.131 68.722 68.868 -0.026 0.000 1.053 219 T HN 0.431 nan 8.240 nan 0.000 0.533 220 L N 2.960 124.075 121.223 -0.180 0.000 2.485 220 L HA 0.272 4.612 4.340 0.000 0.000 0.275 220 L C -0.443 176.132 176.870 -0.492 0.000 1.207 220 L CA 0.321 54.866 54.840 -0.492 0.000 0.855 220 L CB 0.328 41.789 42.059 -0.996 0.000 1.114 220 L HN 0.058 nan 8.230 nan 0.000 0.485 221 D N 4.752 124.909 120.400 -0.406 0.000 2.688 221 D HA 0.070 4.710 4.640 0.000 0.000 0.228 221 D C -0.532 175.643 176.300 -0.209 0.000 1.116 221 D CA 0.195 54.060 54.000 -0.224 0.000 1.023 221 D CB -0.525 40.192 40.800 -0.139 0.000 1.100 221 D HN 0.374 nan 8.370 nan 0.000 0.487 222 W N 1.331 122.603 121.300 -0.046 0.000 2.160 222 W HA 0.145 4.805 4.660 0.000 0.000 0.352 222 W C 1.408 177.908 176.519 -0.032 0.000 1.288 222 W CA -0.182 57.134 57.345 -0.048 0.000 1.279 222 W CB 0.404 29.827 29.460 -0.062 0.000 1.181 222 W HN 0.088 nan 8.180 nan 0.000 0.593 223 S N -0.899 114.952 115.700 0.252 0.000 2.757 223 S HA 0.238 4.708 4.470 0.000 0.000 0.285 223 S C -0.439 174.228 174.600 0.112 0.000 1.196 223 S CA -0.874 57.405 58.200 0.132 0.000 0.856 223 S CB 1.443 64.692 63.200 0.083 0.000 1.212 223 S HN 0.425 nan 8.310 nan 0.000 0.516 224 D N 1.331 121.773 120.400 0.071 0.000 2.325 224 D HA 0.249 4.889 4.640 0.000 0.000 0.225 224 D C 0.006 176.341 176.300 0.058 0.000 1.096 224 D CA 0.361 54.393 54.000 0.053 0.000 0.844 224 D CB 0.517 41.337 40.800 0.033 0.000 0.925 224 D HN 0.368 nan 8.370 nan 0.000 0.513 225 S N 1.215 116.961 115.700 0.076 0.000 2.420 225 S HA 0.281 4.751 4.470 0.000 0.000 0.313 225 S C -1.697 172.976 174.600 0.123 0.000 1.079 225 S CA -1.720 56.529 58.200 0.082 0.000 1.104 225 S CB 1.545 64.786 63.200 0.069 0.000 0.969 225 S HN -0.224 nan 8.310 nan 0.000 0.471 226 P HA -0.106 nan 4.420 nan 0.000 0.214 226 P C 1.461 178.954 177.300 0.321 0.000 1.163 226 P CA 1.700 64.934 63.100 0.223 0.000 0.889 226 P CB 0.010 31.824 31.700 0.189 0.000 0.790 227 A N -0.723 122.214 122.820 0.195 0.000 1.892 227 A HA -0.217 4.103 4.320 0.000 0.000 0.218 227 A C 2.235 179.923 177.584 0.172 0.000 1.188 227 A CA 1.887 54.016 52.037 0.153 0.000 0.631 227 A CB -1.772 17.264 19.000 0.061 0.000 0.822 227 A HN 0.166 nan 8.150 nan 0.000 0.447 228 L N 0.314 121.611 121.223 0.123 0.000 2.083 228 L HA -0.155 4.185 4.340 0.000 0.000 0.209 228 L C 1.936 178.857 176.870 0.086 0.000 1.083 228 L CA 1.988 56.880 54.840 0.086 0.000 0.752 228 L CB -0.689 41.403 42.059 0.055 0.000 0.899 228 L HN 0.354 nan 8.230 nan 0.000 0.433 229 N N -0.938 117.847 118.700 0.141 0.000 2.104 229 N HA -0.217 4.523 4.740 0.000 0.000 0.190 229 N C 1.794 177.368 175.510 0.108 0.000 1.024 229 N CA 1.635 54.776 53.050 0.152 0.000 0.853 229 N CB -0.478 38.201 38.487 0.320 0.000 1.008 229 N HN 0.511 nan 8.380 nan 0.000 0.424 230 H N 0.940 120.104 119.070 0.158 0.000 2.290 230 H HA -0.086 4.471 4.556 0.000 0.000 0.298 230 H C 2.232 177.686 175.328 0.210 0.000 1.087 230 H CA 1.873 58.074 56.048 0.255 0.000 1.291 230 H CB -0.102 29.806 29.762 0.243 0.000 1.369 230 H HN 0.319 nan 8.280 nan 0.000 0.492 231 Q N 0.876 120.814 119.800 0.230 0.000 2.030 231 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 231 Q C 2.190 178.214 176.000 0.040 0.000 0.986 231 Q CA 1.604 57.482 55.803 0.124 0.000 0.843 231 Q CB 0.028 28.808 28.738 0.071 0.000 0.904 231 Q HN 0.442 nan 8.270 nan 0.000 0.420 232 R N -0.062 120.410 120.500 -0.047 0.000 2.120 232 R HA -0.144 4.196 4.340 0.000 0.000 0.234 232 R C 2.366 178.517 176.300 -0.248 0.000 1.123 232 R CA 1.047 57.043 56.100 -0.172 0.000 0.975 232 R CB -0.288 29.849 30.300 -0.273 0.000 0.866 232 R HN 0.246 nan 8.270 nan 0.000 0.446 233 L N 1.254 122.327 121.223 -0.250 0.000 2.027 233 L HA -0.132 4.208 4.340 0.000 0.000 0.206 233 L C 1.407 178.206 176.870 -0.119 0.000 1.074 233 L CA 1.921 56.585 54.840 -0.293 0.000 0.745 233 L CB -0.480 41.319 42.059 -0.433 0.000 0.898 233 L HN 0.034 nan 8.230 nan 0.000 0.433 234 D N -0.683 119.781 120.400 0.107 0.000 2.117 234 D HA -0.107 4.533 4.640 0.000 0.000 0.197 234 D C 1.068 177.363 176.300 -0.009 0.000 0.987 234 D CA 1.038 55.132 54.000 0.156 0.000 0.829 234 D CB -0.253 40.727 40.800 0.301 0.000 0.961 234 D HN 0.343 nan 8.370 nan 0.000 0.460 238 N N 1.931 120.546 118.700 -0.140 0.000 2.149 238 N HA -0.152 4.588 4.740 0.000 0.000 0.188 238 N C 1.487 177.007 175.510 0.017 0.000 1.019 238 N CA 1.740 54.804 53.050 0.024 0.000 0.857 238 N CB -0.041 38.493 38.487 0.078 0.000 0.997 238 N HN 0.500 nan 8.380 nan 0.000 0.426 239 E N 0.383 120.572 120.200 -0.017 0.000 2.046 239 E HA -0.021 4.329 4.350 0.000 0.000 0.190 239 E C 2.062 178.659 176.600 -0.005 0.000 0.982 239 E CA 0.408 56.801 56.400 -0.011 0.000 0.800 239 E CB -0.078 29.605 29.700 -0.029 0.000 0.756 239 E HN 0.233 nan 8.360 nan 0.000 0.449 240 L N 0.564 121.775 121.223 -0.019 0.000 1.989 240 L HA -0.224 4.116 4.340 0.000 0.000 0.211 240 L C 2.622 179.504 176.870 0.020 0.000 1.071 240 L CA 0.946 55.783 54.840 -0.005 0.000 0.749 240 L CB -0.348 41.701 42.059 -0.016 0.000 0.890 240 L HN 0.142 nan 8.230 nan 0.000 0.431 241 S N -0.094 115.625 115.700 0.031 0.000 2.407 241 S HA -0.211 4.259 4.470 0.000 0.000 0.235 241 S C 1.668 176.324 174.600 0.093 0.000 1.036 241 S CA 1.531 59.779 58.200 0.081 0.000 1.013 241 S CB -0.324 62.952 63.200 0.127 0.000 0.820 241 S HN 0.466 nan 8.310 nan 0.000 0.476 242 N N 0.927 119.665 118.700 0.063 0.000 2.166 242 N HA -0.072 4.668 4.740 0.000 0.000 0.186 242 N C 1.623 177.165 175.510 0.054 0.000 1.019 242 N CA 0.898 53.982 53.050 0.056 0.000 0.856 242 N CB -0.406 38.103 38.487 0.036 0.000 0.993 242 N HN 0.473 nan 8.380 nan 0.000 0.426 243 Q N 0.855 120.681 119.800 0.044 0.000 2.369 243 Q HA 0.020 4.360 4.340 0.000 0.000 0.206 243 Q C 0.748 176.776 176.000 0.048 0.000 0.963 243 Q CA -0.022 55.804 55.803 0.038 0.000 0.894 243 Q CB -0.911 27.842 28.738 0.025 0.000 0.965 243 Q HN 0.378 nan 8.270 nan 0.000 0.475 244 V N 0.412 120.365 119.914 0.065 0.000 2.872 244 V HA -0.108 4.012 4.120 0.000 0.000 0.302 244 V C 0.736 176.875 176.094 0.075 0.000 1.166 244 V CA 0.424 62.765 62.300 0.068 0.000 1.298 244 V CB 0.491 32.390 31.823 0.125 0.000 0.894 244 V HN 0.001 nan 8.190 nan 0.000 0.509 245 D N 2.278 122.715 120.400 0.062 0.000 2.277 245 D HA 0.244 4.884 4.640 0.000 0.000 0.209 245 D C 0.743 177.087 176.300 0.073 0.000 0.970 245 D CA 0.891 54.926 54.000 0.058 0.000 0.874 245 D CB 0.216 41.042 40.800 0.043 0.000 0.982 245 D HN 0.671 nan 8.370 nan 0.000 0.504 246 I N 3.158 123.785 120.570 0.095 0.000 2.297 246 I HA 0.206 4.376 4.170 0.000 0.000 0.291 246 I C -2.278 173.965 176.117 0.210 0.000 1.033 246 I CA -1.998 59.375 61.300 0.123 0.000 1.253 246 I CB 1.432 39.502 38.000 0.116 0.000 1.396 246 I HN -0.315 nan 8.210 nan 0.000 0.476 247 P HA 0.037 nan 4.420 nan 0.000 0.270 247 P C 0.418 177.715 177.300 -0.006 0.000 1.223 247 P CA -0.381 62.778 63.100 0.098 0.000 0.785 247 P CB 0.911 32.626 31.700 0.026 0.000 0.923 248 K N 1.595 121.792 120.400 -0.340 0.000 2.217 248 K HA 0.045 4.365 4.320 0.000 0.000 0.202 248 K C 1.043 177.448 176.600 -0.325 0.000 1.051 248 K CA 1.159 56.989 56.287 -0.762 0.000 0.952 248 K CB -0.749 31.023 32.500 -1.213 0.000 0.736 248 K HN 0.712 nan 8.250 nan 0.000 0.453 249 G N 0.797 109.478 108.800 -0.199 0.000 2.598 249 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 249 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 249 G C -1.145 173.674 174.900 -0.134 0.000 1.302 249 G CA 0.093 45.120 45.100 -0.123 0.000 0.903 249 G HN 0.494 nan 8.290 nan 0.000 0.575 250 D N -0.700 119.635 120.400 -0.108 0.000 2.268 250 D HA 0.576 5.216 4.640 0.000 0.000 0.249 250 D C -0.012 176.207 176.300 -0.135 0.000 1.008 250 D CA 0.248 54.177 54.000 -0.118 0.000 0.939 250 D CB 1.626 42.365 40.800 -0.103 0.000 1.170 250 D HN 0.460 nan 8.370 nan 0.000 0.468 251 S N 0.701 116.298 115.700 -0.173 0.000 2.399 251 S HA 0.131 4.602 4.470 0.000 0.000 0.301 251 S C 1.091 175.523 174.600 -0.279 0.000 1.093 251 S CA -0.727 57.346 58.200 -0.211 0.000 1.077 251 S CB 0.329 63.359 63.200 -0.283 0.000 0.980 251 S HN 0.317 nan 8.310 nan 0.000 0.494 252 V N 6.816 126.572 119.914 -0.263 0.000 2.469 252 V HA -0.193 3.927 4.120 0.000 0.000 0.251 252 V C 2.061 177.825 176.094 -0.550 0.000 1.064 252 V CA 1.895 63.958 62.300 -0.394 0.000 1.066 252 V CB -0.627 30.894 31.823 -0.502 0.000 0.667 252 V HN 0.813 nan 8.190 nan 0.000 0.461 253 L N -0.249 120.675 121.223 -0.498 0.000 2.072 253 L HA -0.044 4.296 4.340 0.000 0.000 0.205 253 L C 2.751 179.281 176.870 -0.566 0.000 1.079 253 L CA 1.368 55.902 54.840 -0.511 0.000 0.752 253 L CB -0.863 41.015 42.059 -0.301 0.000 0.906 253 L HN 0.326 nan 8.230 nan 0.000 0.436 254 A N 0.116 122.380 122.820 -0.926 0.000 1.940 254 A HA -0.208 4.112 4.320 0.000 0.000 0.219 254 A C 2.010 179.246 177.584 -0.581 0.000 1.176 254 A CA 1.587 52.814 52.037 -1.351 0.000 0.631 254 A CB -0.410 17.709 19.000 -1.468 0.000 0.814 254 A HN 0.464 nan 8.150 nan 0.000 0.446 255 E N -0.194 119.757 120.200 -0.417 0.000 2.502 255 E HA 0.083 4.433 4.350 0.000 0.000 0.194 255 E C 0.357 176.853 176.600 -0.173 0.000 1.062 255 E CA 0.312 56.566 56.400 -0.243 0.000 0.867 255 E CB 0.143 29.734 29.700 -0.182 0.000 0.888 255 E HN 0.476 nan 8.360 nan 0.000 0.510 256 S N 0.286 115.854 115.700 -0.219 0.000 2.754 256 S HA 0.022 4.492 4.470 0.000 0.000 0.247 256 S C 1.117 175.634 174.600 -0.139 0.000 1.031 256 S CA -0.351 57.778 58.200 -0.118 0.000 1.014 256 S CB 0.527 63.710 63.200 -0.029 0.000 0.918 256 S HN 0.096 nan 8.310 nan 0.000 0.519 257 Q N 2.785 122.497 119.800 -0.146 0.000 1.985 257 Q HA -0.124 4.216 4.340 0.000 0.000 0.207 257 Q C 0.668 176.631 176.000 -0.062 0.000 0.996 257 Q CA 1.678 57.432 55.803 -0.083 0.000 0.851 257 Q CB -0.234 28.499 28.738 -0.009 0.000 0.921 257 Q HN 0.616 nan 8.270 nan 0.000 0.418 261 D N 2.300 122.667 120.400 -0.055 0.000 2.106 261 D HA -0.165 4.475 4.640 0.000 0.000 0.191 261 D C 2.003 178.298 176.300 -0.009 0.000 0.997 261 D CA 1.660 55.648 54.000 -0.021 0.000 0.834 261 D CB -0.127 40.661 40.800 -0.020 0.000 0.956 261 D HN 0.329 nan 8.370 nan 0.000 0.448 262 R N 0.122 120.613 120.500 -0.015 0.000 2.096 262 R HA -0.074 4.266 4.340 0.000 0.000 0.240 262 R C 1.386 177.687 176.300 0.001 0.000 1.139 262 R CA 0.428 56.523 56.100 -0.008 0.000 0.952 262 R CB -0.581 29.711 30.300 -0.014 0.000 0.854 262 R HN 0.215 nan 8.270 nan 0.000 0.436 266 G N 0.248 109.095 108.800 0.078 0.000 2.568 266 G HA2 0.355 4.315 3.960 0.000 0.000 0.222 266 G HA3 0.355 4.315 3.960 0.000 0.000 0.222 266 G C 0.562 175.545 174.900 0.138 0.000 1.321 266 G CA 0.352 45.499 45.100 0.079 0.000 0.893 266 G HN 2.587 nan 8.290 nan 0.000 0.569 267 S N -0.824 114.900 115.700 0.040 0.000 2.624 267 S HA 0.499 4.969 4.470 0.000 0.000 0.263 267 S C 1.584 176.021 174.600 -0.272 0.000 1.287 267 S CA 0.452 58.594 58.200 -0.096 0.000 0.990 267 S CB 1.461 64.596 63.200 -0.110 0.000 0.950 267 S HN 1.906 nan 8.310 nan 0.000 0.561 268 L N 1.532 122.323 121.223 -0.720 0.000 2.131 268 L HA 0.004 4.344 4.340 0.000 0.000 0.210 268 L C 2.419 179.116 176.870 -0.288 0.000 1.092 268 L CA 2.224 56.717 54.840 -0.577 0.000 0.759 268 L CB -1.398 40.206 42.059 -0.758 0.000 0.903 268 L HN 0.976 nan 8.230 nan 0.000 0.435 269 T N -1.224 113.197 114.554 -0.221 0.000 2.857 269 T HA -0.098 4.252 4.350 0.000 0.000 0.266 269 T C 1.427 176.070 174.700 -0.095 0.000 1.048 269 T CA 1.090 63.115 62.100 -0.123 0.000 1.139 269 T CB -0.333 68.493 68.868 -0.071 0.000 0.874 269 T HN 0.335 nan 8.240 nan 0.000 0.455 270 D N 1.440 121.789 120.400 -0.084 0.000 2.104 270 D HA -0.050 4.590 4.640 0.000 0.000 0.194 270 D C 2.057 178.322 176.300 -0.057 0.000 0.994 270 D CA 0.835 54.804 54.000 -0.052 0.000 0.830 270 D CB -0.435 40.348 40.800 -0.028 0.000 0.959 270 D HN 0.356 nan 8.370 nan 0.000 0.452 271 I N 0.502 121.032 120.570 -0.068 0.000 2.099 271 I HA -0.261 3.909 4.170 0.000 0.000 0.239 271 I C 2.532 178.570 176.117 -0.132 0.000 1.066 271 I CA 0.847 62.104 61.300 -0.072 0.000 1.324 271 I CB -0.330 37.640 38.000 -0.050 0.000 1.037 271 I HN -0.105 nan 8.210 nan 0.000 0.401 272 V N 0.347 120.145 119.914 -0.194 0.000 2.295 272 V HA -0.290 3.830 4.120 0.000 0.000 0.246 272 V C 2.506 178.507 176.094 -0.155 0.000 1.049 272 V CA 2.477 64.618 62.300 -0.266 0.000 1.024 272 V CB -0.910 30.733 31.823 -0.300 0.000 0.648 272 V HN 0.488 nan 8.190 nan 0.000 0.447 273 T N -0.705 113.789 114.554 -0.099 0.000 2.652 273 T HA -0.189 4.161 4.350 0.000 0.000 0.267 273 T C 1.301 175.967 174.700 -0.055 0.000 1.039 273 T CA 1.281 63.346 62.100 -0.059 0.000 1.153 273 T CB -0.179 68.666 68.868 -0.039 0.000 0.863 273 T HN 0.392 nan 8.240 nan 0.000 0.428 277 T N 2.605 117.139 114.554 -0.033 0.000 3.046 277 T HA 0.429 4.779 4.350 0.000 0.000 0.242 277 T C 0.596 175.278 174.700 -0.029 0.000 1.018 277 T CA 0.674 62.758 62.100 -0.026 0.000 1.131 277 T CB -0.335 68.518 68.868 -0.026 0.000 0.904 277 T HN 0.592 nan 8.240 nan 0.000 0.459 278 L N 2.486 123.687 121.223 -0.037 0.000 2.483 278 L HA 0.491 4.831 4.340 0.000 0.000 0.277 278 L C 0.027 176.869 176.870 -0.047 0.000 1.248 278 L CA -0.528 54.286 54.840 -0.043 0.000 0.825 278 L CB -0.126 41.902 42.059 -0.052 0.000 1.096 278 L HN 0.146 nan 8.230 nan 0.000 0.512 279 S N -0.275 115.394 115.700 -0.052 0.000 2.569 279 S HA 0.843 5.313 4.470 0.000 0.000 0.280 279 S C -0.414 174.142 174.600 -0.072 0.000 1.111 279 S CA -0.098 58.069 58.200 -0.055 0.000 0.887 279 S CB 1.730 64.907 63.200 -0.040 0.000 1.095 279 S HN 1.237 nan 8.310 nan 0.000 0.476 280 T N 0.176 114.678 114.554 -0.086 0.000 2.957 280 T HA 0.392 4.742 4.350 0.000 0.000 0.336 280 T C -1.400 173.239 174.700 -0.103 0.000 1.462 280 T CA -0.565 61.466 62.100 -0.114 0.000 1.073 280 T CB 1.436 70.187 68.868 -0.194 0.000 1.319 280 T HN 0.613 nan 8.240 nan 0.000 0.485 281 D N 2.003 122.351 120.400 -0.088 0.000 2.325 281 D HA 0.113 4.753 4.640 0.000 0.000 0.225 281 D C -0.016 176.238 176.300 -0.076 0.000 1.096 281 D CA 0.058 54.021 54.000 -0.061 0.000 0.844 281 D CB 0.538 41.319 40.800 -0.031 0.000 0.925 281 D HN 0.435 nan 8.370 nan 0.000 0.513 282 E N 0.901 121.000 120.200 -0.169 0.000 2.001 282 E HA 0.288 4.638 4.350 0.000 0.000 0.279 282 E C 0.868 177.298 176.600 -0.282 0.000 1.045 282 E CA -0.318 55.911 56.400 -0.284 0.000 0.833 282 E CB 1.562 30.863 29.700 -0.664 0.000 1.077 282 E HN 0.019 nan 8.360 nan 0.000 0.397 283 A N 5.676 128.447 122.820 -0.081 0.000 1.908 283 A HA -0.181 4.139 4.320 0.000 0.000 0.218 283 A C 1.919 179.513 177.584 0.016 0.000 1.181 283 A CA 1.448 53.477 52.037 -0.014 0.000 0.627 283 A CB -0.894 18.142 19.000 0.060 0.000 0.818 283 A HN 0.871 nan 8.150 nan 0.000 0.445 284 W N -0.297 121.058 121.300 0.093 0.000 2.338 284 W HA -0.151 4.509 4.660 0.000 0.000 0.304 284 W C 1.453 178.100 176.519 0.213 0.000 1.212 284 W CA 1.430 58.872 57.345 0.162 0.000 1.264 284 W CB -1.062 28.551 29.460 0.254 0.000 1.142 284 W HN 0.323 nan 8.180 nan 0.000 0.512 285 L N 1.790 122.526 121.223 -0.812 0.000 2.209 285 L HA 0.031 4.371 4.340 0.000 0.000 0.207 285 L C 2.821 179.547 176.870 -0.239 0.000 1.094 285 L CA 2.281 56.711 54.840 -0.684 0.000 0.790 285 L CB -1.023 40.299 42.059 -1.228 0.000 0.932 285 L HN -0.011 nan 8.230 nan 0.000 0.447 286 S N -0.358 115.210 115.700 -0.220 0.000 2.359 286 S HA -0.274 4.196 4.470 0.000 0.000 0.224 286 S C 2.154 176.737 174.600 -0.027 0.000 1.035 286 S CA 1.880 60.021 58.200 -0.099 0.000 1.018 286 S CB -0.257 62.894 63.200 -0.082 0.000 0.876 286 S HN 0.533 nan 8.310 nan 0.000 0.448 287 K N 0.456 120.862 120.400 0.009 0.000 2.026 287 K HA -0.058 4.262 4.320 0.000 0.000 0.208 287 K C 2.218 178.853 176.600 0.059 0.000 1.048 287 K CA 1.199 57.510 56.287 0.039 0.000 0.929 287 K CB -0.475 32.055 32.500 0.051 0.000 0.713 287 K HN 0.360 nan 8.250 nan 0.000 0.439 288 A N 0.946 123.840 122.820 0.123 0.000 1.908 288 A HA -0.216 4.104 4.320 0.000 0.000 0.218 288 A C 2.464 180.059 177.584 0.019 0.000 1.181 288 A CA 1.850 53.952 52.037 0.107 0.000 0.627 288 A CB -1.117 18.042 19.000 0.265 0.000 0.818 288 A HN 0.579 nan 8.150 nan 0.000 0.445 289 C N -1.135 118.176 119.300 0.018 0.000 2.413 289 C HA 0.006 4.466 4.460 0.000 0.000 0.277 289 C C 3.344 178.333 174.990 -0.000 0.000 1.228 289 C CA 0.916 59.925 59.018 -0.016 0.000 1.731 289 C CB -1.455 26.269 27.740 -0.026 0.000 2.042 289 C HN 0.718 nan 8.230 nan 0.000 0.468 290 A N -0.008 122.824 122.820 0.020 0.000 1.865 290 A HA -0.079 4.241 4.320 0.000 0.000 0.217 290 A C 1.516 179.147 177.584 0.078 0.000 1.191 290 A CA 2.099 54.163 52.037 0.046 0.000 0.623 290 A CB -1.265 17.757 19.000 0.037 0.000 0.826 290 A HN 0.604 nan 8.150 nan 0.000 0.444 294 A N 0.791 123.834 122.820 0.372 0.000 2.218 294 A HA 0.487 4.807 4.320 0.000 0.000 0.209 294 A C 1.252 179.164 177.584 0.547 0.000 1.168 294 A CA 0.831 53.111 52.037 0.405 0.000 0.804 294 A CB -0.396 18.765 19.000 0.269 0.000 0.834 294 A HN 0.286 nan 8.150 nan 0.000 0.482 295 G N -0.428 108.652 108.800 0.467 0.000 2.611 295 G HA2 0.349 4.309 3.960 0.000 0.000 0.273 295 G HA3 0.349 4.309 3.960 0.000 0.000 0.273 295 G C 0.278 174.816 174.900 -0.604 0.000 1.305 295 G CA 0.412 45.640 45.100 0.213 0.000 1.010 295 G HN 0.474 nan 8.290 nan 0.000 0.509 296 S N 0.159 115.102 115.700 -1.263 0.000 2.455 296 S HA 0.285 4.755 4.470 0.000 0.000 0.278 296 S C -1.105 172.539 174.600 -1.594 0.000 1.216 296 S CA -1.120 55.934 58.200 -1.911 0.000 1.055 296 S CB 1.346 63.689 63.200 -1.429 0.000 0.939 296 S HN 0.211 nan 8.310 nan 0.000 0.494 297 P HA -0.111 nan 4.420 nan 0.000 0.216 297 P C 1.239 178.260 177.300 -0.465 0.000 1.150 297 P CA 1.216 63.520 63.100 -1.326 0.000 0.843 297 P CB 0.005 31.329 31.700 -0.628 0.000 0.787 298 I N -1.102 119.283 120.570 -0.308 0.000 2.286 298 I HA -0.216 3.954 4.170 0.000 0.000 0.248 298 I C 2.090 178.186 176.117 -0.034 0.000 1.115 298 I CA 1.415 62.681 61.300 -0.057 0.000 1.392 298 I CB -0.599 37.394 38.000 -0.012 0.000 1.065 298 I HN -0.055 nan 8.210 nan 0.000 0.418 299 S N -0.106 115.496 115.700 -0.162 0.000 2.402 299 S HA -0.141 4.329 4.470 0.000 0.000 0.229 299 S C 1.577 176.278 174.600 0.168 0.000 1.021 299 S CA 0.911 59.117 58.200 0.010 0.000 0.974 299 S CB -0.274 62.905 63.200 -0.035 0.000 0.800 299 S HN 0.430 nan 8.310 nan 0.000 0.484 300 W N 2.158 123.458 121.300 -0.001 0.000 2.335 300 W HA -0.057 4.603 4.660 0.000 0.000 0.311 300 W C 2.421 178.947 176.519 0.012 0.000 1.213 300 W CA 0.534 57.867 57.345 -0.020 0.000 1.274 300 W CB -1.690 27.702 29.460 -0.113 0.000 1.148 300 W HN 0.454 nan 8.180 nan 0.000 0.498 301 H N -0.060 119.160 119.070 0.251 0.000 2.290 301 H HA -0.135 4.421 4.556 0.000 0.000 0.298 301 H C 2.350 177.790 175.328 0.186 0.000 1.087 301 H CA 2.046 58.198 56.048 0.172 0.000 1.291 301 H CB -0.702 29.096 29.762 0.061 0.000 1.369 301 H HN 0.118 nan 8.280 nan 0.000 0.492 302 L N 0.082 121.454 121.223 0.248 0.000 2.012 302 L HA -0.206 4.134 4.340 0.000 0.000 0.210 302 L C 2.984 179.991 176.870 0.228 0.000 1.073 302 L CA 1.090 56.026 54.840 0.161 0.000 0.748 302 L CB -0.625 41.451 42.059 0.028 0.000 0.891 302 L HN 0.229 nan 8.230 nan 0.000 0.431 303 A N -0.751 122.225 122.820 0.260 0.000 1.883 303 A HA -0.296 4.024 4.320 0.000 0.000 0.217 303 A C 2.180 179.867 177.584 0.172 0.000 1.186 303 A CA 1.648 53.821 52.037 0.227 0.000 0.624 303 A CB -0.980 18.156 19.000 0.227 0.000 0.822 303 A HN 0.434 nan 8.150 nan 0.000 0.444 304 Y N 0.356 120.715 120.300 0.098 0.000 2.081 304 Y HA -0.265 4.285 4.550 0.000 0.000 0.280 304 Y C 2.122 178.055 175.900 0.054 0.000 1.163 304 Y CA 2.125 60.261 58.100 0.059 0.000 1.135 304 Y CB -0.343 38.144 38.460 0.045 0.000 0.970 304 Y HN 0.285 nan 8.280 nan 0.000 0.498 305 I N -0.082 120.607 120.570 0.198 0.000 2.264 305 I HA -0.384 3.786 4.170 0.000 0.000 0.248 305 I C 2.450 178.538 176.117 -0.048 0.000 1.111 305 I CA 1.530 62.902 61.300 0.120 0.000 1.382 305 I CB -0.504 37.638 38.000 0.236 0.000 1.060 305 I HN 0.377 nan 8.210 nan 0.000 0.418 306 Q N -0.001 119.781 119.800 -0.030 0.000 2.077 306 Q HA -0.283 4.057 4.340 0.000 0.000 0.206 306 Q C 2.346 178.206 176.000 -0.233 0.000 0.989 306 Q CA 2.559 58.257 55.803 -0.174 0.000 0.853 306 Q CB -0.439 28.274 28.738 -0.041 0.000 0.907 306 Q HN 0.668 nan 8.270 nan 0.000 0.418 307 T N -0.838 113.587 114.554 -0.215 0.000 2.759 307 T HA -0.184 4.166 4.350 0.000 0.000 0.269 307 T C 1.649 176.186 174.700 -0.271 0.000 1.042 307 T CA 1.113 63.057 62.100 -0.260 0.000 1.140 307 T CB -0.041 68.630 68.868 -0.327 0.000 0.864 307 T HN 0.128 nan 8.240 nan 0.000 0.455 308 Q N 0.658 120.293 119.800 -0.274 0.000 2.472 308 Q HA 0.278 4.618 4.340 0.000 0.000 0.208 308 Q C 2.305 178.188 176.000 -0.196 0.000 0.958 308 Q CA 0.341 56.022 55.803 -0.204 0.000 0.932 308 Q CB -0.402 28.256 28.738 -0.132 0.000 1.007 308 Q HN 0.583 nan 8.270 nan 0.000 0.508 309 L N -0.443 120.617 121.223 -0.270 0.000 2.275 309 L HA -0.051 4.289 4.340 0.000 0.000 0.215 309 L C 1.358 178.084 176.870 -0.240 0.000 1.119 309 L CA 0.628 55.276 54.840 -0.320 0.000 0.790 309 L CB -0.873 40.876 42.059 -0.515 0.000 0.919 309 L HN 0.292 nan 8.230 nan 0.000 0.443 310 G N 0.813 109.486 108.800 -0.212 0.000 2.564 310 G HA2 -0.399 3.561 3.960 0.000 0.000 0.273 310 G HA3 -0.399 3.561 3.960 0.000 0.000 0.273 310 G C 0.513 175.294 174.900 -0.198 0.000 1.242 310 G CA 0.411 45.403 45.100 -0.180 0.000 0.951 310 G HN 0.348 nan 8.290 nan 0.000 0.564 311 T N -2.954 111.499 114.554 -0.168 0.000 3.231 311 T HA 0.475 4.825 4.350 0.000 0.000 0.292 311 T C 1.360 175.985 174.700 -0.126 0.000 1.001 311 T CA 0.816 62.802 62.100 -0.189 0.000 0.920 311 T CB 0.575 69.326 68.868 -0.194 0.000 1.140 311 T HN 0.649 nan 8.240 nan 0.000 0.525 312 K N 0.976 121.317 120.400 -0.097 0.000 2.116 312 K HA 0.269 4.589 4.320 0.000 0.000 0.203 312 K C 0.575 177.161 176.600 -0.023 0.000 1.052 312 K CA 0.514 56.768 56.287 -0.054 0.000 0.952 312 K CB -0.195 32.270 32.500 -0.057 0.000 0.729 312 K HN 0.394 nan 8.250 nan 0.000 0.446 313 L N 2.445 123.645 121.223 -0.037 0.000 2.453 313 L HA 0.026 4.366 4.340 0.000 0.000 0.272 313 L C 0.774 177.708 176.870 0.107 0.000 1.182 313 L CA -0.625 54.219 54.840 0.006 0.000 0.858 313 L CB 0.645 42.674 42.059 -0.049 0.000 1.120 313 L HN 0.182 nan 8.230 nan 0.000 0.474 314 S N 2.620 118.386 115.700 0.110 0.000 2.606 314 S HA 0.103 4.573 4.470 0.000 0.000 0.257 314 S C 1.145 175.813 174.600 0.112 0.000 1.327 314 S CA -0.648 57.640 58.200 0.147 0.000 0.984 314 S CB 0.877 64.140 63.200 0.105 0.000 0.941 314 S HN 0.684 nan 8.310 nan 0.000 0.576 315 L N 0.744 121.929 121.223 -0.063 0.000 1.989 315 L HA -0.133 4.207 4.340 0.000 0.000 0.211 315 L C 2.927 179.818 176.870 0.036 0.000 1.071 315 L CA 2.047 56.723 54.840 -0.273 0.000 0.749 315 L CB -1.308 40.500 42.059 -0.418 0.000 0.890 315 L HN 0.994 nan 8.230 nan 0.000 0.431 316 A N -0.670 122.277 122.820 0.211 0.000 1.917 316 A HA -0.319 4.001 4.320 0.000 0.000 0.219 316 A C 2.055 179.696 177.584 0.095 0.000 1.182 316 A CA 2.048 54.140 52.037 0.093 0.000 0.633 316 A CB -0.592 18.381 19.000 -0.044 0.000 0.819 316 A HN 0.617 nan 8.150 nan 0.000 0.448 317 Q N -1.260 118.585 119.800 0.077 0.000 2.124 317 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 317 Q C 2.296 178.344 176.000 0.080 0.000 0.977 317 Q CA 1.643 57.494 55.803 0.080 0.000 0.850 317 Q CB -0.430 28.341 28.738 0.055 0.000 0.901 317 Q HN 0.785 nan 8.270 nan 0.000 0.429 318 C N -0.332 118.964 119.300 -0.007 0.000 2.440 318 C HA -0.103 4.357 4.460 0.000 0.000 0.278 318 C C 2.242 177.200 174.990 -0.053 0.000 1.295 318 C CA 0.317 59.282 59.018 -0.088 0.000 1.738 318 C CB -0.983 26.621 27.740 -0.227 0.000 1.987 318 C HN 0.435 nan 8.230 nan 0.000 0.492 319 F N 1.557 121.525 119.950 0.030 0.000 2.234 319 F HA -0.078 4.449 4.527 0.000 0.000 0.299 319 F C 2.382 178.266 175.800 0.140 0.000 1.087 319 F CA 1.657 59.645 58.000 -0.020 0.000 1.340 319 F CB -0.584 38.415 39.000 -0.003 0.000 1.031 319 F HN 0.226 nan 8.300 nan 0.000 0.500 320 K N -0.779 119.811 120.400 0.316 0.000 2.097 320 K HA -0.240 4.080 4.320 0.000 0.000 0.205 320 K C 2.198 178.996 176.600 0.330 0.000 1.050 320 K CA 1.606 58.065 56.287 0.287 0.000 0.938 320 K CB -0.530 32.092 32.500 0.203 0.000 0.718 320 K HN 0.356 nan 8.250 nan 0.000 0.442 321 W N 2.081 123.445 121.300 0.107 0.000 2.418 321 W HA -0.084 4.576 4.660 0.000 0.000 0.292 321 W C 1.499 178.074 176.519 0.093 0.000 1.213 321 W CA 1.538 58.925 57.345 0.071 0.000 1.283 321 W CB 0.191 29.657 29.460 0.010 0.000 1.119 321 W HN 0.145 nan 8.180 nan 0.000 0.542 322 E N 0.054 120.483 120.200 0.382 0.000 2.110 322 E HA -0.261 4.089 4.350 0.000 0.000 0.193 322 E C 2.007 178.832 176.600 0.376 0.000 0.988 322 E CA 1.365 57.964 56.400 0.332 0.000 0.804 322 E CB -0.577 29.239 29.700 0.194 0.000 0.745 322 E HN 0.231 nan 8.360 nan 0.000 0.458 323 L N 1.058 122.580 121.223 0.498 0.000 2.017 323 L HA -0.174 4.166 4.340 0.000 0.000 0.208 323 L C 2.205 179.240 176.870 0.276 0.000 1.073 323 L CA 1.961 57.091 54.840 0.483 0.000 0.745 323 L CB -0.838 41.511 42.059 0.484 0.000 0.894 323 L HN 0.009 nan 8.230 nan 0.000 0.432 324 T N -0.924 113.737 114.554 0.179 0.000 2.652 324 T HA -0.180 4.170 4.350 0.000 0.000 0.267 324 T C 1.945 176.467 174.700 -0.297 0.000 1.039 324 T CA 1.935 63.976 62.100 -0.098 0.000 1.153 324 T CB -0.399 68.364 68.868 -0.176 0.000 0.863 324 T HN 0.216 nan 8.240 nan 0.000 0.428 325 V N 1.272 120.922 119.914 -0.441 0.000 2.287 325 V HA -0.180 3.940 4.120 0.000 0.000 0.248 325 V C 2.723 178.619 176.094 -0.331 0.000 1.053 325 V CA 1.910 63.858 62.300 -0.587 0.000 1.027 325 V CB -0.844 30.326 31.823 -1.089 0.000 0.646 325 V HN 0.420 nan 8.190 nan 0.000 0.447 326 S N -0.212 115.380 115.700 -0.180 0.000 2.356 326 S HA -0.167 4.303 4.470 0.000 0.000 0.223 326 S C 2.032 176.308 174.600 -0.541 0.000 1.032 326 S CA 1.552 59.475 58.200 -0.462 0.000 1.005 326 S CB -0.269 62.172 63.200 -1.265 0.000 0.867 326 S HN 0.366 nan 8.310 nan 0.000 0.449 327 V N 2.933 122.650 119.914 -0.327 0.000 2.392 327 V HA -0.178 3.942 4.120 0.000 0.000 0.249 327 V C 2.122 178.122 176.094 -0.157 0.000 1.059 327 V CA 1.561 63.791 62.300 -0.116 0.000 1.051 327 V CB -0.723 31.147 31.823 0.079 0.000 0.658 327 V HN 0.423 nan 8.190 nan 0.000 0.455 328 N N -0.143 118.426 118.700 -0.219 0.000 2.171 328 N HA -0.077 4.663 4.740 0.000 0.000 0.184 328 N C 1.762 177.187 175.510 -0.142 0.000 1.021 328 N CA 1.101 54.029 53.050 -0.203 0.000 0.854 328 N CB -0.387 37.945 38.487 -0.259 0.000 0.994 328 N HN 0.315 nan 8.380 nan 0.000 0.426 329 V N 0.688 120.517 119.914 -0.142 0.000 2.594 329 V HA -0.217 3.903 4.120 0.000 0.000 0.253 329 V C 2.301 178.400 176.094 0.008 0.000 1.069 329 V CA 1.030 63.302 62.300 -0.047 0.000 1.082 329 V CB -0.418 31.413 31.823 0.014 0.000 0.680 329 V HN 0.361 nan 8.190 nan 0.000 0.469 330 C N -0.351 118.883 119.300 -0.111 0.000 2.440 330 C HA -0.046 4.414 4.460 0.000 0.000 0.278 330 C C 2.955 177.973 174.990 0.046 0.000 1.295 330 C CA 0.891 59.835 59.018 -0.123 0.000 1.738 330 C CB -1.117 26.444 27.740 -0.297 0.000 1.987 330 C HN 0.651 nan 8.230 nan 0.000 0.492 331 A N 0.412 123.226 122.820 -0.009 0.000 1.874 331 A HA -0.066 4.254 4.320 0.000 0.000 0.214 331 A C 1.971 179.561 177.584 0.010 0.000 1.189 331 A CA 1.408 53.443 52.037 -0.003 0.000 0.615 331 A CB -0.188 18.787 19.000 -0.041 0.000 0.830 331 A HN 0.674 nan 8.150 nan 0.000 0.443 332 K N -1.162 119.239 120.400 0.001 0.000 2.450 332 K HA 0.273 4.593 4.320 0.000 0.000 0.206 332 K C 1.064 177.686 176.600 0.036 0.000 1.148 332 K CA 0.365 56.655 56.287 0.006 0.000 1.014 332 K CB 0.805 33.292 32.500 -0.021 0.000 0.966 332 K HN 0.362 nan 8.250 nan 0.000 0.566 333 G N 0.580 109.413 108.800 0.055 0.000 2.543 333 G HA2 0.021 3.981 3.960 0.000 0.000 0.267 333 G HA3 0.021 3.981 3.960 0.000 0.000 0.267 333 G C -0.176 174.801 174.900 0.128 0.000 1.406 333 G CA -0.348 44.801 45.100 0.082 0.000 1.048 333 G HN -0.045 nan 8.290 nan 0.000 0.548 334 D N -0.689 119.795 120.400 0.140 0.000 2.328 334 D HA 0.025 4.665 4.640 0.000 0.000 0.226 334 D C 1.610 178.093 176.300 0.305 0.000 1.066 334 D CA -0.189 53.946 54.000 0.225 0.000 0.861 334 D CB 0.142 41.045 40.800 0.173 0.000 0.912 334 D HN 0.217 nan 8.370 nan 0.000 0.521 335 F N 1.440 121.476 119.950 0.143 0.000 2.043 335 F HA -0.341 4.186 4.527 0.000 0.000 0.297 335 F C 2.158 178.075 175.800 0.196 0.000 1.121 335 F CA 1.556 59.654 58.000 0.163 0.000 1.199 335 F CB -0.522 38.558 39.000 0.134 0.000 0.968 335 F HN 0.007 nan 8.300 nan 0.000 0.478 336 C N 0.521 119.870 119.300 0.083 0.000 2.398 336 C HA -0.225 4.235 4.460 0.000 0.000 0.276 336 C C 2.731 177.761 174.990 0.067 0.000 1.222 336 C CA 1.671 60.679 59.018 -0.018 0.000 1.746 336 C CB -1.330 26.419 27.740 0.015 0.000 2.039 336 C HN 0.685 nan 8.230 nan 0.000 0.470 337 E N 1.010 121.260 120.200 0.084 0.000 2.153 337 E HA -0.052 4.298 4.350 0.000 0.000 0.194 337 E C 2.163 178.766 176.600 0.005 0.000 0.988 337 E CA 1.753 58.180 56.400 0.045 0.000 0.811 337 E CB -0.654 29.074 29.700 0.047 0.000 0.746 337 E HN 0.534 nan 8.360 nan 0.000 0.466 338 G N -0.022 108.859 108.800 0.136 0.000 2.402 338 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 338 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 338 G C 1.678 176.548 174.900 -0.051 0.000 1.162 338 G CA 1.014 46.218 45.100 0.173 0.000 0.777 338 G HN 0.258 nan 8.290 nan 0.000 0.539 339 V N 0.655 120.429 119.914 -0.234 0.000 2.515 339 V HA -0.094 4.026 4.120 0.000 0.000 0.250 339 V C 2.730 178.542 176.094 -0.470 0.000 1.058 339 V CA 1.824 63.893 62.300 -0.385 0.000 1.064 339 V CB -0.439 31.023 31.823 -0.601 0.000 0.675 339 V HN 0.365 nan 8.190 nan 0.000 0.461 340 R N 0.507 120.784 120.500 -0.372 0.000 2.066 340 R HA -0.142 4.198 4.340 0.000 0.000 0.232 340 R C 2.303 178.472 176.300 -0.218 0.000 1.131 340 R CA 1.735 57.638 56.100 -0.327 0.000 0.955 340 R CB -0.392 29.886 30.300 -0.036 0.000 0.851 340 R HN 0.470 nan 8.270 nan 0.000 0.432 341 A N 0.932 123.648 122.820 -0.172 0.000 1.898 341 A HA -0.129 4.192 4.320 0.000 0.000 0.216 341 A C 1.982 179.496 177.584 -0.116 0.000 1.181 341 A CA 0.930 52.878 52.037 -0.150 0.000 0.620 341 A CB -0.436 18.450 19.000 -0.192 0.000 0.819 341 A HN 0.338 nan 8.150 nan 0.000 0.442 342 L N -0.821 120.340 121.223 -0.105 0.000 2.034 342 L HA 0.111 4.451 4.340 0.000 0.000 0.203 342 L C 2.173 178.990 176.870 -0.088 0.000 1.074 342 L CA 1.699 56.500 54.840 -0.065 0.000 0.748 342 L CB -0.351 41.694 42.059 -0.022 0.000 0.905 342 L HN 0.373 nan 8.230 nan 0.000 0.439 343 L N -1.803 119.332 121.223 -0.147 0.000 2.388 343 L HA 0.061 4.401 4.340 0.000 0.000 0.209 343 L C 2.051 178.806 176.870 -0.191 0.000 1.061 343 L CA -0.030 54.717 54.840 -0.154 0.000 0.834 343 L CB -0.085 41.866 42.059 -0.180 0.000 1.029 343 L HN 0.126 nan 8.230 nan 0.000 0.473 344 I N -0.000 120.394 120.570 -0.294 0.000 2.594 344 I HA -0.069 4.101 4.170 0.000 0.000 0.237 344 I C 1.724 177.752 176.117 -0.147 0.000 1.071 344 I CA 1.175 62.307 61.300 -0.281 0.000 1.427 344 I CB -0.917 36.763 38.000 -0.533 0.000 1.218 344 I HN 0.146 nan 8.210 nan 0.000 0.444 345 D N 0.934 121.251 120.400 -0.139 0.000 2.234 345 D HA -0.051 4.589 4.640 0.000 0.000 0.205 345 D C 0.946 177.202 176.300 -0.073 0.000 0.962 345 D CA 0.414 54.365 54.000 -0.081 0.000 0.855 345 D CB 0.036 40.795 40.800 -0.069 0.000 0.951 345 D HN 0.265 nan 8.370 nan 0.000 0.500 346 K N -0.032 120.315 120.400 -0.087 0.000 3.349 346 K HA -0.243 4.077 4.320 0.000 0.000 0.310 346 K C 0.428 176.996 176.600 -0.053 0.000 1.267 346 K CA 1.111 57.359 56.287 -0.064 0.000 0.920 346 K CB -1.369 31.102 32.500 -0.048 0.000 1.240 346 K HN 0.360 nan 8.250 nan 0.000 0.453 347 D N 0.780 121.142 120.400 -0.063 0.000 2.263 347 D HA -0.145 4.495 4.640 0.000 0.000 0.208 347 D C 0.142 176.407 176.300 -0.058 0.000 0.971 347 D CA 1.185 55.150 54.000 -0.058 0.000 0.867 347 D CB -0.156 40.604 40.800 -0.066 0.000 0.929 347 D HN 0.354 nan 8.370 nan 0.000 0.492 348 K N -0.859 119.501 120.400 -0.066 0.000 3.035 348 K HA -0.252 4.068 4.320 0.000 0.000 0.262 348 K C -0.457 176.095 176.600 -0.079 0.000 1.024 348 K CA 0.610 56.864 56.287 -0.056 0.000 0.748 348 K CB -1.921 30.567 32.500 -0.020 0.000 1.247 348 K HN 0.433 nan 8.250 nan 0.000 0.482 349 Q N -0.038 119.687 119.800 -0.126 0.000 2.851 349 Q HA 0.172 4.512 4.340 0.000 0.000 0.331 349 Q C -2.553 173.275 176.000 -0.287 0.000 0.979 349 Q CA -1.994 53.711 55.803 -0.163 0.000 0.955 349 Q CB 1.045 29.708 28.738 -0.125 0.000 1.298 349 Q HN 0.048 nan 8.270 nan 0.000 0.432 350 P HA -0.086 nan 4.420 nan 0.000 0.261 350 P C -0.710 176.053 177.300 -0.895 0.000 1.183 350 P CA 0.304 62.887 63.100 -0.861 0.000 0.761 350 P CB 0.508 31.294 31.700 -1.523 0.000 0.785 351 K N 4.079 124.079 120.400 -0.668 0.000 2.357 351 K HA 0.178 4.498 4.320 0.000 0.000 0.251 351 K C -0.326 176.062 176.600 -0.353 0.000 1.069 351 K CA -0.247 55.760 56.287 -0.468 0.000 0.994 351 K CB 0.120 32.474 32.500 -0.243 0.000 1.411 351 K HN 0.491 nan 8.250 nan 0.000 0.450 352 W N 1.432 122.690 121.300 -0.070 0.000 2.126 352 W HA 0.099 4.759 4.660 0.000 0.000 0.346 352 W C 1.980 178.403 176.519 -0.159 0.000 1.279 352 W CA -0.501 56.784 57.345 -0.101 0.000 1.259 352 W CB 0.489 29.889 29.460 -0.100 0.000 1.133 352 W HN 0.557 nan 8.180 nan 0.000 0.592 353 Q N 0.467 120.292 119.800 0.042 0.000 2.135 353 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 353 Q C -0.337 175.310 176.000 -0.588 0.000 0.981 353 Q CA 1.216 56.799 55.803 -0.368 0.000 0.856 353 Q CB -0.000 28.419 28.738 -0.532 0.000 0.902 353 Q HN 0.377 nan 8.270 nan 0.000 0.425 354 F N -2.151 117.855 119.950 0.093 0.000 2.540 354 F HA 0.448 4.975 4.527 0.000 0.000 0.317 354 F C 0.593 176.433 175.800 0.066 0.000 1.104 354 F CA -0.505 57.523 58.000 0.048 0.000 0.913 354 F CB 1.341 40.340 39.000 -0.001 0.000 1.170 354 F HN -0.118 nan 8.300 nan 0.000 0.450 355 A N 1.260 124.236 122.820 0.261 0.000 1.902 355 A HA 0.030 4.350 4.320 0.000 0.000 0.217 355 A C 0.234 177.924 177.584 0.176 0.000 1.181 355 A CA 2.173 54.326 52.037 0.192 0.000 0.623 355 A CB -0.722 18.369 19.000 0.153 0.000 0.818 355 A HN 0.842 nan 8.150 nan 0.000 0.443 356 D N -4.835 115.664 120.400 0.165 0.000 2.825 356 D HA 0.373 5.013 4.640 0.000 0.000 0.327 356 D C 0.554 176.964 176.300 0.183 0.000 1.277 356 D CA -0.006 54.107 54.000 0.189 0.000 0.950 356 D CB 0.392 41.306 40.800 0.190 0.000 1.438 356 D HN -0.113 nan 8.370 nan 0.000 0.526 357 V N 0.310 120.389 119.914 0.274 0.000 2.255 357 V HA -0.281 3.839 4.120 0.000 0.000 0.247 357 V C 2.275 178.511 176.094 0.237 0.000 1.051 357 V CA 2.361 64.814 62.300 0.255 0.000 1.018 357 V CB -1.228 30.684 31.823 0.148 0.000 0.641 357 V HN 0.723 nan 8.190 nan 0.000 0.445 358 Q N 0.049 119.926 119.800 0.128 0.000 2.369 358 Q HA -0.066 4.274 4.340 0.000 0.000 0.206 358 Q C 2.020 178.017 176.000 -0.005 0.000 0.963 358 Q CA 1.707 57.548 55.803 0.064 0.000 0.894 358 Q CB -0.515 28.247 28.738 0.040 0.000 0.965 358 Q HN 0.562 nan 8.270 nan 0.000 0.475 359 S N 0.699 116.399 115.700 -0.001 0.000 2.470 359 S HA 0.076 4.546 4.470 0.000 0.000 0.225 359 S C 0.761 175.136 174.600 -0.376 0.000 1.006 359 S CA -0.055 58.109 58.200 -0.061 0.000 0.934 359 S CB 0.189 63.442 63.200 0.088 0.000 0.778 359 S HN 0.185 nan 8.310 nan 0.000 0.517 360 V N 4.906 124.557 119.914 -0.439 0.000 2.425 360 V HA 0.120 4.240 4.120 0.000 0.000 0.276 360 V C -2.320 173.375 176.094 -0.664 0.000 1.017 360 V CA -1.460 60.331 62.300 -0.847 0.000 1.062 360 V CB -0.391 31.168 31.823 -0.441 0.000 0.997 360 V HN 0.173 nan 8.190 nan 0.000 0.476 361 P HA 0.197 nan 4.420 nan 0.000 0.271 361 P C 0.761 177.868 177.300 -0.322 0.000 1.216 361 P CA -0.296 62.570 63.100 -0.390 0.000 0.771 361 P CB 0.529 32.053 31.700 -0.294 0.000 0.864 362 N N 1.084 119.644 118.700 -0.233 0.000 2.205 362 N HA -0.150 4.590 4.740 0.000 0.000 0.186 362 N C 1.634 177.057 175.510 -0.145 0.000 1.015 362 N CA 1.747 54.686 53.050 -0.185 0.000 0.862 362 N CB -0.462 37.954 38.487 -0.119 0.000 0.986 362 N HN 0.514 nan 8.380 nan 0.000 0.429 363 S N 0.068 115.693 115.700 -0.126 0.000 2.382 363 S HA -0.076 4.394 4.470 0.000 0.000 0.228 363 S C 2.179 176.725 174.600 -0.090 0.000 1.027 363 S CA 1.124 59.269 58.200 -0.092 0.000 0.991 363 S CB -0.671 62.487 63.200 -0.070 0.000 0.823 363 S HN 0.054 nan 8.310 nan 0.000 0.469 364 V N 2.042 121.891 119.914 -0.108 0.000 2.323 364 V HA -0.023 4.097 4.120 0.000 0.000 0.244 364 V C 2.448 178.483 176.094 -0.098 0.000 1.041 364 V CA 1.543 63.801 62.300 -0.070 0.000 1.025 364 V CB -0.777 31.038 31.823 -0.014 0.000 0.656 364 V HN 0.456 nan 8.190 nan 0.000 0.451 365 I N 0.382 120.865 120.570 -0.144 0.000 2.264 365 I HA -0.284 3.886 4.170 0.000 0.000 0.248 365 I C 2.574 178.620 176.117 -0.118 0.000 1.111 365 I CA 2.047 63.262 61.300 -0.141 0.000 1.382 365 I CB -0.297 37.596 38.000 -0.177 0.000 1.060 365 I HN 0.431 nan 8.210 nan 0.000 0.418 366 E N 1.021 121.160 120.200 -0.102 0.000 2.072 366 E HA -0.287 4.063 4.350 0.000 0.000 0.190 366 E C 1.809 178.349 176.600 -0.100 0.000 0.982 366 E CA 1.525 57.876 56.400 -0.082 0.000 0.803 366 E CB -0.013 29.649 29.700 -0.063 0.000 0.755 366 E HN 0.398 nan 8.360 nan 0.000 0.453 367 D N 0.365 120.704 120.400 -0.101 0.000 2.133 367 D HA -0.181 4.459 4.640 0.000 0.000 0.195 367 D C 1.871 178.076 176.300 -0.158 0.000 0.997 367 D CA 1.398 55.330 54.000 -0.114 0.000 0.840 367 D CB -0.137 40.607 40.800 -0.093 0.000 0.947 367 D HN 0.308 nan 8.370 nan 0.000 0.452 368 I N -0.160 120.311 120.570 -0.165 0.000 2.493 368 I HA -0.170 4.000 4.170 0.000 0.000 0.254 368 I C 1.848 177.783 176.117 -0.304 0.000 1.160 368 I CA 0.502 61.669 61.300 -0.223 0.000 1.445 368 I CB -0.023 37.856 38.000 -0.202 0.000 1.086 368 I HN 0.113 nan 8.210 nan 0.000 0.433 369 L N -0.158 120.912 121.223 -0.254 0.000 2.554 369 L HA 0.028 4.368 4.340 0.000 0.000 0.226 369 L C 0.389 177.116 176.870 -0.238 0.000 1.137 369 L CA 0.363 55.032 54.840 -0.285 0.000 0.863 369 L CB -0.462 41.529 42.059 -0.112 0.000 0.985 369 L HN 0.093 nan 8.230 nan 0.000 0.451 370 T N -0.327 114.100 114.554 -0.212 0.000 2.749 370 T HA 0.134 4.484 4.350 0.000 0.000 0.287 370 T C 0.236 174.790 174.700 -0.244 0.000 0.970 370 T CA -0.215 61.782 62.100 -0.171 0.000 0.980 370 T CB 1.648 70.436 68.868 -0.133 0.000 0.924 370 T HN 0.023 nan 8.240 nan 0.000 0.456 371 S N 4.170 119.744 115.700 -0.210 0.000 2.544 371 S HA 0.092 4.562 4.470 0.000 0.000 0.290 371 S C -1.237 173.089 174.600 -0.457 0.000 1.276 371 S CA -1.142 56.868 58.200 -0.316 0.000 1.075 371 S CB 0.344 63.525 63.200 -0.031 0.000 0.849 371 S HN 0.432 nan 8.310 nan 0.000 0.494 372 P HA 0.114 nan 4.420 nan 0.000 0.237 372 P C -0.250 176.700 177.300 -0.583 0.000 1.178 372 P CA 0.466 63.099 63.100 -0.778 0.000 0.766 372 P CB 0.114 31.229 31.700 -0.976 0.000 0.876 373 W N 0.190 121.482 121.300 -0.012 0.000 2.576 373 W HA 0.593 5.253 4.660 0.000 0.000 0.360 373 W C 0.916 177.433 176.519 -0.003 0.000 1.109 373 W CA -0.977 56.365 57.345 -0.004 0.000 1.237 373 W CB -0.073 29.389 29.460 0.002 0.000 1.369 373 W HN -0.181 nan 8.180 nan 0.000 0.609 374 G N 0.000 108.931 108.800 0.218 0.000 5.446 374 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 374 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 374 G CA 0.000 45.175 45.100 0.124 0.000 0.502 374 G HN 0.000 nan 8.290 nan 0.000 0.925