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 2oyt_1_A DATA FIRST_RESID 82 DATA SEQUENCE MEFFGESWKK HLSGEFGKPY FIKLMGFVAE ERKHYTVYPP PHQVFTWTQM DATA SEQUENCE CDIKDVKVVI LGQDPYHGPN QAHGLCFSVQ RPVPPPPSLE NIYKELSTDI DATA SEQUENCE EDFVHPGHGD LSGWAKQGVL LLNAVLTVRA HQANSHKERG WEQFTDAVVS DATA SEQUENCE WLNQNSNGLV FLLWGSYAQK KGSAIDRKRH HVLQTAHPSP LSVYRGFFGC DATA SEQUENCE RHFSKTNELL QKSGKKPIDW KEL 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 82 M HA 0.000 nan 4.480 nan 0.000 0.227 82 M C 0.000 176.349 176.300 0.081 0.000 1.140 82 M CA 0.000 55.338 55.300 0.063 0.000 0.988 82 M CB 0.000 32.638 32.600 0.064 0.000 1.302 83 E N 0.931 121.199 120.200 0.113 0.000 2.359 83 E HA 0.583 4.950 4.350 0.029 0.000 0.223 83 E C -0.313 176.488 176.600 0.335 0.000 0.877 83 E CA -0.392 56.102 56.400 0.155 0.000 0.887 83 E CB 0.910 30.607 29.700 -0.005 0.000 1.890 83 E HN 0.507 nan 8.360 nan 0.000 0.419 84 F N -0.206 119.795 119.950 0.084 0.000 2.146 84 F HA 0.086 4.636 4.527 0.039 0.000 0.298 84 F C 0.779 176.519 175.800 -0.101 0.000 1.096 84 F CA 0.266 58.291 58.000 0.042 0.000 1.275 84 F CB 0.066 39.134 39.000 0.113 0.000 1.008 84 F HN 0.126 nan 8.300 nan 0.000 0.480 85 F N 0.791 120.787 119.950 0.077 0.000 2.396 85 F HA 0.364 4.920 4.527 0.048 0.000 0.343 85 F C 1.045 176.848 175.800 0.005 0.000 1.104 85 F CA -0.798 57.175 58.000 -0.045 0.000 1.161 85 F CB 0.580 39.563 39.000 -0.029 0.000 1.146 85 F HN -0.230 nan 8.300 nan 0.000 0.522 86 G N 2.589 111.463 108.800 0.123 0.000 2.491 86 G HA2 0.032 4.009 3.960 0.029 0.000 0.238 86 G HA3 0.032 4.009 3.960 0.029 0.000 0.238 86 G C 0.801 175.874 174.900 0.288 0.000 1.277 86 G CA -0.433 44.782 45.100 0.191 0.000 0.851 86 G HN 0.658 nan 8.290 nan 0.000 0.573 87 E N 0.886 121.206 120.200 0.201 0.000 2.058 87 E HA -0.200 4.168 4.350 0.029 0.000 0.194 87 E C 2.924 179.576 176.600 0.086 0.000 0.997 87 E CA 1.756 58.229 56.400 0.121 0.000 0.801 87 E CB -0.454 29.289 29.700 0.072 0.000 0.746 87 E HN 0.595 nan 8.360 nan 0.000 0.450 88 S N -0.492 115.274 115.700 0.110 0.000 2.402 88 S HA -0.148 4.340 4.470 0.029 0.000 0.229 88 S C 1.926 176.456 174.600 -0.117 0.000 1.021 88 S CA 0.783 58.963 58.200 -0.033 0.000 0.974 88 S CB -0.675 62.484 63.200 -0.068 0.000 0.800 88 S HN 0.265 nan 8.310 nan 0.000 0.484 89 W N 2.058 123.346 121.300 -0.020 0.000 2.409 89 W HA 0.288 4.995 4.660 0.077 0.000 0.299 89 W C 2.699 179.196 176.519 -0.037 0.000 1.203 89 W CA 0.451 57.795 57.345 -0.002 0.000 1.298 89 W CB -0.311 29.210 29.460 0.101 0.000 1.127 89 W HN 0.164 nan 8.180 nan 0.000 0.528 90 K N 1.626 122.149 120.400 0.205 0.000 2.032 90 K HA -0.249 4.088 4.320 0.029 0.000 0.209 90 K C 1.987 178.431 176.600 -0.260 0.000 1.048 90 K CA 1.691 57.914 56.287 -0.105 0.000 0.927 90 K CB -0.527 31.957 32.500 -0.027 0.000 0.712 90 K HN 0.132 nan 8.250 nan 0.000 0.441 91 K N -0.297 119.948 120.400 -0.258 0.000 2.113 91 K HA -0.184 4.153 4.320 0.029 0.000 0.208 91 K C 1.385 177.654 176.600 -0.552 0.000 1.047 91 K CA 1.504 57.536 56.287 -0.424 0.000 0.928 91 K CB -0.073 32.109 32.500 -0.531 0.000 0.716 91 K HN 0.343 nan 8.250 nan 0.000 0.446 92 H N -0.932 117.926 119.070 -0.353 0.000 2.586 92 H HA 0.157 4.729 4.556 0.027 0.000 0.273 92 H C 1.044 176.127 175.328 -0.408 0.000 0.997 92 H CA 0.313 56.071 56.048 -0.483 0.000 1.177 92 H CB 0.649 29.752 29.762 -1.098 0.000 1.471 92 H HN 0.179 nan 8.280 nan 0.000 0.538 93 L N -0.031 121.023 121.223 -0.282 0.000 3.039 93 L HA 0.046 4.403 4.340 0.029 0.000 0.269 93 L C 2.066 178.532 176.870 -0.673 0.000 1.169 93 L CA 0.299 54.969 54.840 -0.283 0.000 0.986 93 L CB 0.394 42.437 42.059 -0.026 0.000 1.377 93 L HN 0.040 nan 8.230 nan 0.000 0.575 94 S N -0.013 115.157 115.700 -0.883 0.000 2.442 94 S HA -0.102 4.386 4.470 0.029 0.000 0.236 94 S C 1.950 176.015 174.600 -0.891 0.000 1.007 94 S CA 1.022 58.369 58.200 -1.422 0.000 0.965 94 S CB -0.634 62.109 63.200 -0.762 0.000 0.773 94 S HN 0.410 nan 8.310 nan 0.000 0.504 95 G N 1.372 109.886 108.800 -0.477 0.000 2.498 95 G HA2 -0.086 3.892 3.960 0.029 0.000 0.219 95 G HA3 -0.086 3.892 3.960 0.029 0.000 0.219 95 G C 1.428 176.215 174.900 -0.188 0.000 1.119 95 G CA 0.447 45.401 45.100 -0.243 0.000 0.766 95 G HN 0.501 nan 8.290 nan 0.000 0.552 96 E N 0.318 120.349 120.200 -0.282 0.000 2.230 96 E HA 0.039 4.407 4.350 0.029 0.000 0.192 96 E C 2.070 178.514 176.600 -0.261 0.000 0.987 96 E CA 0.036 56.377 56.400 -0.099 0.000 0.841 96 E CB -0.332 29.458 29.700 0.151 0.000 0.783 96 E HN 0.656 nan 8.360 nan 0.000 0.481 97 F N 0.737 120.377 119.950 -0.517 0.000 2.161 97 F HA -0.110 4.431 4.527 0.024 0.000 0.300 97 F C 2.312 177.986 175.800 -0.210 0.000 1.089 97 F CA 0.699 58.316 58.000 -0.639 0.000 1.282 97 F CB -0.122 38.609 39.000 -0.448 0.000 1.010 97 F HN 0.134 nan 8.300 nan 0.000 0.485 98 G N 0.152 108.982 108.800 0.050 0.000 2.880 98 G HA2 -0.016 3.961 3.960 0.029 0.000 0.209 98 G HA3 -0.016 3.961 3.960 0.029 0.000 0.209 98 G C 0.395 175.329 174.900 0.057 0.000 1.157 98 G CA -0.269 44.865 45.100 0.056 0.000 0.779 98 G HN 0.136 nan 8.290 nan 0.000 0.539 99 K N 0.871 121.303 120.400 0.053 0.000 2.350 99 K HA 0.182 4.519 4.320 0.029 0.000 0.279 99 K C -1.596 175.044 176.600 0.066 0.000 1.027 99 K CA -1.586 54.758 56.287 0.095 0.000 0.969 99 K CB 1.480 34.104 32.500 0.207 0.000 0.954 99 K HN -0.154 nan 8.250 nan 0.000 0.474 100 P HA -0.251 nan 4.420 nan 0.000 0.216 100 P C 1.038 178.389 177.300 0.086 0.000 1.154 100 P CA 1.471 64.625 63.100 0.090 0.000 0.865 100 P CB -0.101 31.664 31.700 0.108 0.000 0.789 101 Y N -2.106 118.259 120.300 0.109 0.000 2.224 101 Y HA -0.165 4.400 4.550 0.026 0.000 0.289 101 Y C 2.122 178.073 175.900 0.086 0.000 1.146 101 Y CA 0.942 59.093 58.100 0.084 0.000 1.182 101 Y CB -1.530 36.994 38.460 0.107 0.000 0.983 101 Y HN -0.120 nan 8.280 nan 0.000 0.524 102 F N 0.628 119.998 119.950 -0.965 0.000 2.206 102 F HA -0.030 4.512 4.527 0.024 0.000 0.298 102 F C 1.947 177.551 175.800 -0.326 0.000 1.090 102 F CA 1.243 58.791 58.000 -0.753 0.000 1.323 102 F CB -0.315 38.285 39.000 -0.666 0.000 1.028 102 F HN 0.063 nan 8.300 nan 0.000 0.492 103 I N 0.473 121.001 120.570 -0.070 0.000 2.226 103 I HA -0.312 3.875 4.170 0.029 0.000 0.245 103 I C 2.234 178.279 176.117 -0.120 0.000 1.100 103 I CA 1.511 62.774 61.300 -0.061 0.000 1.374 103 I CB -0.449 37.557 38.000 0.010 0.000 1.057 103 I HN 0.009 nan 8.210 nan 0.000 0.413 104 K N 0.059 120.401 120.400 -0.096 0.000 2.148 104 K HA -0.165 4.172 4.320 0.029 0.000 0.204 104 K C 2.071 178.600 176.600 -0.118 0.000 1.050 104 K CA 1.127 57.371 56.287 -0.071 0.000 0.942 104 K CB -0.276 32.208 32.500 -0.027 0.000 0.724 104 K HN 0.171 nan 8.250 nan 0.000 0.446 105 L N 0.918 121.990 121.223 -0.251 0.000 1.994 105 L HA -0.159 4.199 4.340 0.029 0.000 0.208 105 L C 2.058 178.706 176.870 -0.369 0.000 1.071 105 L CA 1.768 56.377 54.840 -0.385 0.000 0.745 105 L CB -0.356 41.298 42.059 -0.675 0.000 0.892 105 L HN 0.095 nan 8.230 nan 0.000 0.431 106 M N -0.193 119.111 119.600 -0.493 0.000 2.213 106 M HA -0.053 4.445 4.480 0.029 0.000 0.263 106 M C 2.288 178.498 176.300 -0.150 0.000 1.062 106 M CA 1.482 56.576 55.300 -0.343 0.000 1.105 106 M CB -2.233 30.148 32.600 -0.366 0.000 1.385 106 M HN 0.465 nan 8.290 nan 0.000 0.417 107 G N -0.615 108.120 108.800 -0.109 0.000 2.418 107 G HA2 -0.251 3.727 3.960 0.029 0.000 0.217 107 G HA3 -0.251 3.727 3.960 0.029 0.000 0.217 107 G C 1.476 176.373 174.900 -0.004 0.000 1.158 107 G CA 0.491 45.567 45.100 -0.039 0.000 0.771 107 G HN 0.424 nan 8.290 nan 0.000 0.545 108 F N 1.561 121.430 119.950 -0.136 0.000 2.102 108 F HA -0.103 4.439 4.527 0.026 0.000 0.298 108 F C 2.617 178.351 175.800 -0.108 0.000 1.105 108 F CA 1.583 59.505 58.000 -0.131 0.000 1.239 108 F CB -0.382 38.504 39.000 -0.189 0.000 0.991 108 F HN 0.004 nan 8.300 nan 0.000 0.474 109 V N 0.958 120.717 119.914 -0.258 0.000 2.343 109 V HA -0.307 3.830 4.120 0.029 0.000 0.247 109 V C 2.839 178.837 176.094 -0.161 0.000 1.051 109 V CA 1.813 63.972 62.300 -0.235 0.000 1.036 109 V CB -1.781 30.060 31.823 0.030 0.000 0.654 109 V HN 0.521 nan 8.190 nan 0.000 0.451 110 A N 0.074 122.835 122.820 -0.098 0.000 1.883 110 A HA -0.291 4.047 4.320 0.029 0.000 0.217 110 A C 2.218 179.763 177.584 -0.065 0.000 1.186 110 A CA 2.245 54.248 52.037 -0.056 0.000 0.624 110 A CB -0.547 18.433 19.000 -0.034 0.000 0.822 110 A HN 0.562 nan 8.150 nan 0.000 0.444 111 E N 0.111 120.263 120.200 -0.080 0.000 2.072 111 E HA -0.163 4.204 4.350 0.029 0.000 0.191 111 E C 1.965 178.581 176.600 0.027 0.000 0.985 111 E CA 1.502 57.899 56.400 -0.006 0.000 0.801 111 E CB -0.213 29.488 29.700 0.003 0.000 0.750 111 E HN 0.573 nan 8.360 nan 0.000 0.452 112 E N 0.330 120.434 120.200 -0.159 0.000 2.085 112 E HA -0.180 4.188 4.350 0.029 0.000 0.194 112 E C 2.190 178.833 176.600 0.072 0.000 0.994 112 E CA 0.993 57.372 56.400 -0.035 0.000 0.801 112 E CB -0.213 29.308 29.700 -0.299 0.000 0.743 112 E HN 0.315 nan 8.360 nan 0.000 0.453 113 R N 0.646 121.134 120.500 -0.021 0.000 2.193 113 R HA -0.068 4.290 4.340 0.029 0.000 0.229 113 R C 2.208 178.456 176.300 -0.086 0.000 1.110 113 R CA 0.801 56.880 56.100 -0.034 0.000 0.988 113 R CB -0.050 30.231 30.300 -0.032 0.000 0.871 113 R HN 0.091 nan 8.270 nan 0.000 0.458 114 K N -0.735 119.581 120.400 -0.139 0.000 2.228 114 K HA -0.037 4.300 4.320 0.029 0.000 0.202 114 K C 1.273 177.522 176.600 -0.584 0.000 1.051 114 K CA 0.804 56.881 56.287 -0.350 0.000 0.960 114 K CB 0.209 32.449 32.500 -0.433 0.000 0.743 114 K HN 0.376 nan 8.250 nan 0.000 0.458 115 H N -2.051 116.903 119.070 -0.194 0.000 3.046 115 H HA 0.164 4.737 4.556 0.029 0.000 0.262 115 H C -0.219 174.678 175.328 -0.719 0.000 1.044 115 H CA 0.213 55.992 56.048 -0.447 0.000 1.209 115 H CB 0.718 30.157 29.762 -0.538 0.000 1.507 115 H HN 0.000 nan 8.280 nan 0.000 0.507 116 Y N 0.117 120.426 120.300 0.014 0.000 2.638 116 Y HA 0.304 4.871 4.550 0.029 0.000 0.339 116 Y C 0.273 176.111 175.900 -0.103 0.000 1.084 116 Y CA -1.069 57.013 58.100 -0.029 0.000 1.068 116 Y CB 1.028 39.476 38.460 -0.020 0.000 1.294 116 Y HN -0.284 nan 8.280 nan 0.000 0.480 117 T N 2.268 116.832 114.554 0.017 0.000 2.749 117 T HA 0.506 4.874 4.350 0.029 0.000 0.295 117 T C -0.639 173.812 174.700 -0.414 0.000 0.936 117 T CA -0.417 61.558 62.100 -0.208 0.000 1.060 117 T CB 0.248 68.964 68.868 -0.254 0.000 0.904 117 T HN 0.303 nan 8.240 nan 0.000 0.500 118 V N 4.471 124.142 119.914 -0.405 0.000 2.555 118 V HA 0.500 4.637 4.120 0.029 0.000 0.302 118 V C -1.099 174.740 176.094 -0.425 0.000 1.038 118 V CA -0.934 61.136 62.300 -0.383 0.000 0.887 118 V CB 1.268 33.024 31.823 -0.113 0.000 0.991 118 V HN 0.739 nan 8.190 nan 0.000 0.434 119 Y N 5.128 125.359 120.300 -0.116 0.000 2.468 119 Y HA 0.619 5.187 4.550 0.030 0.000 0.342 119 Y C -2.116 173.688 175.900 -0.161 0.000 1.021 119 Y CA -2.990 55.038 58.100 -0.120 0.000 1.079 119 Y CB 1.572 39.967 38.460 -0.108 0.000 1.226 119 Y HN 0.407 nan 8.280 nan 0.000 0.460 120 P HA 0.230 nan 4.420 nan 0.000 0.279 120 P C -2.699 174.581 177.300 -0.033 0.000 1.282 120 P CA -1.770 61.334 63.100 0.007 0.000 0.788 120 P CB 0.261 31.884 31.700 -0.129 0.000 1.139 121 P HA 0.049 nan 4.420 nan 0.000 0.267 121 P C -1.836 175.354 177.300 -0.183 0.000 1.201 121 P CA -0.630 62.424 63.100 -0.076 0.000 0.775 121 P CB -1.026 30.628 31.700 -0.077 0.000 0.854 122 P HA -0.223 nan 4.420 nan 0.000 0.216 122 P C 1.300 178.343 177.300 -0.429 0.000 1.150 122 P CA 1.641 64.699 63.100 -0.070 0.000 0.843 122 P CB -0.606 31.174 31.700 0.134 0.000 0.787 123 H N -1.051 117.666 119.070 -0.589 0.000 2.559 123 H HA 0.079 4.657 4.556 0.036 0.000 0.273 123 H C 1.064 175.986 175.328 -0.677 0.000 1.000 123 H CA 0.856 56.240 56.048 -1.107 0.000 1.195 123 H CB -0.435 29.028 29.762 -0.497 0.000 1.368 123 H HN 0.260 nan 8.280 nan 0.000 0.592 124 Q N 0.372 119.688 119.800 -0.807 0.000 2.189 124 Q HA 0.169 4.526 4.340 0.029 0.000 0.223 124 Q C 1.956 177.701 176.000 -0.425 0.000 0.828 124 Q CA -0.074 55.394 55.803 -0.558 0.000 0.967 124 Q CB 1.184 29.607 28.738 -0.524 0.000 1.139 124 Q HN 0.180 nan 8.270 nan 0.000 0.497 125 V N 0.023 119.651 119.914 -0.477 0.000 2.392 125 V HA -0.206 3.932 4.120 0.029 0.000 0.249 125 V C 1.015 176.697 176.094 -0.686 0.000 1.059 125 V CA 1.805 63.744 62.300 -0.601 0.000 1.051 125 V CB -0.247 31.133 31.823 -0.740 0.000 0.658 125 V HN 0.334 nan 8.190 nan 0.000 0.455 126 F N -0.635 119.078 119.950 -0.395 0.000 2.750 126 F HA 0.190 4.732 4.527 0.025 0.000 0.297 126 F C 1.834 177.085 175.800 -0.915 0.000 1.138 126 F CA -0.090 57.395 58.000 -0.860 0.000 1.346 126 F CB -0.464 37.888 39.000 -1.080 0.000 0.965 126 F HN -0.071 nan 8.300 nan 0.000 0.514 127 T N 0.549 114.854 114.554 -0.415 0.000 2.803 127 T HA -0.217 4.150 4.350 0.029 0.000 0.269 127 T C 1.902 176.419 174.700 -0.304 0.000 1.052 127 T CA 1.581 63.507 62.100 -0.289 0.000 1.136 127 T CB -0.299 68.451 68.868 -0.197 0.000 0.864 127 T HN 0.656 nan 8.240 nan 0.000 0.467 128 W N 2.447 123.566 121.300 -0.302 0.000 2.632 128 W HA -0.047 4.584 4.660 -0.050 0.000 0.248 128 W C 1.352 177.465 176.519 -0.676 0.000 1.259 128 W CA 1.264 58.393 57.345 -0.360 0.000 1.288 128 W CB -1.617 27.664 29.460 -0.298 0.000 1.136 128 W HN 0.371 nan 8.180 nan 0.000 0.640 129 T N -2.164 111.700 114.554 -1.151 0.000 3.086 129 T HA 0.109 4.477 4.350 0.029 0.000 0.250 129 T C 1.368 175.625 174.700 -0.738 0.000 1.074 129 T CA 0.217 61.394 62.100 -1.538 0.000 0.988 129 T CB -0.129 68.000 68.868 -1.232 0.000 0.988 129 T HN 0.260 nan 8.240 nan 0.000 0.530 130 Q N -0.333 119.231 119.800 -0.394 0.000 2.247 130 Q HA 0.347 4.705 4.340 0.029 0.000 0.211 130 Q C 1.088 177.077 176.000 -0.019 0.000 0.861 130 Q CA -0.121 55.603 55.803 -0.132 0.000 0.949 130 Q CB 0.322 29.002 28.738 -0.097 0.000 1.115 130 Q HN 0.379 nan 8.270 nan 0.000 0.507 131 M N -0.545 119.052 119.600 -0.005 0.000 2.615 131 M HA 0.141 4.639 4.480 0.029 0.000 0.262 131 M C 0.929 177.316 176.300 0.144 0.000 1.198 131 M CA 0.361 55.706 55.300 0.075 0.000 1.165 131 M CB 0.106 32.754 32.600 0.079 0.000 1.310 131 M HN 0.209 nan 8.290 nan 0.000 0.494 132 C N -1.893 117.545 119.300 0.230 0.000 3.288 132 C HA 0.584 5.061 4.460 0.029 0.000 0.318 132 C C -0.380 174.866 174.990 0.427 0.000 1.356 132 C CA -1.657 57.525 59.018 0.273 0.000 1.359 132 C CB 1.394 29.282 27.740 0.246 0.000 1.688 132 C HN 0.424 nan 8.230 nan 0.000 0.467 133 D N 0.488 121.054 120.400 0.277 0.000 2.443 133 D HA 0.036 4.693 4.640 0.029 0.000 0.239 133 D C 1.046 177.387 176.300 0.069 0.000 1.136 133 D CA 0.172 54.288 54.000 0.193 0.000 0.879 133 D CB 0.901 41.758 40.800 0.095 0.000 1.195 133 D HN 0.723 nan 8.370 nan 0.000 0.443 134 I N 3.436 123.774 120.570 -0.387 0.000 2.335 134 I HA -0.288 3.900 4.170 0.029 0.000 0.251 134 I C 2.255 178.217 176.117 -0.258 0.000 1.129 134 I CA 1.334 62.123 61.300 -0.852 0.000 1.402 134 I CB 0.037 37.076 38.000 -1.602 0.000 1.069 134 I HN 0.481 nan 8.210 nan 0.000 0.424 135 K N -0.705 119.643 120.400 -0.086 0.000 2.439 135 K HA -0.101 4.236 4.320 0.029 0.000 0.197 135 K C 0.667 177.292 176.600 0.042 0.000 1.041 135 K CA 1.143 57.457 56.287 0.045 0.000 0.970 135 K CB -0.107 32.434 32.500 0.068 0.000 0.773 135 K HN 0.263 nan 8.250 nan 0.000 0.479 136 D N 1.434 121.862 120.400 0.047 0.000 2.349 136 D HA 0.055 4.712 4.640 0.029 0.000 0.214 136 D C -0.145 176.201 176.300 0.078 0.000 1.063 136 D CA -0.003 54.036 54.000 0.065 0.000 0.847 136 D CB 0.483 41.333 40.800 0.082 0.000 0.933 136 D HN -0.043 nan 8.370 nan 0.000 0.513 137 V N 1.424 121.389 119.914 0.085 0.000 2.529 137 V HA 0.012 4.149 4.120 0.029 0.000 0.292 137 V C 1.403 177.510 176.094 0.021 0.000 1.028 137 V CA 0.574 62.930 62.300 0.094 0.000 1.074 137 V CB 1.479 33.381 31.823 0.131 0.000 0.958 137 V HN -0.026 nan 8.190 nan 0.000 0.481 138 K N 3.007 123.406 120.400 -0.003 0.000 2.424 138 K HA 0.323 4.661 4.320 0.029 0.000 0.198 138 K C -0.402 176.142 176.600 -0.093 0.000 1.190 138 K CA 0.255 56.519 56.287 -0.037 0.000 0.935 138 K CB 1.303 33.789 32.500 -0.023 0.000 1.087 138 K HN 0.488 nan 8.250 nan 0.000 0.524 139 V N 1.861 121.720 119.914 -0.092 0.000 2.789 139 V HA 0.344 4.481 4.120 0.029 0.000 0.311 139 V C -0.807 175.202 176.094 -0.141 0.000 1.073 139 V CA -0.972 61.254 62.300 -0.123 0.000 0.921 139 V CB 2.325 34.134 31.823 -0.024 0.000 1.009 139 V HN -0.218 nan 8.190 nan 0.000 0.426 140 V N 5.355 125.115 119.914 -0.258 0.000 2.407 140 V HA 0.496 4.634 4.120 0.029 0.000 0.291 140 V C -0.263 175.749 176.094 -0.136 0.000 1.018 140 V CA -0.340 61.856 62.300 -0.172 0.000 0.842 140 V CB 1.612 33.285 31.823 -0.249 0.000 0.996 140 V HN 0.684 nan 8.190 nan 0.000 0.426 141 I N 5.923 126.419 120.570 -0.123 0.000 2.315 141 I HA 0.370 4.557 4.170 0.029 0.000 0.291 141 I C -0.610 175.386 176.117 -0.201 0.000 1.006 141 I CA -0.457 60.658 61.300 -0.309 0.000 1.265 141 I CB 1.452 39.241 38.000 -0.352 0.000 1.387 141 I HN 0.384 nan 8.210 nan 0.000 0.475 142 L N 7.116 128.208 121.223 -0.219 0.000 2.319 142 L HA 0.732 5.089 4.340 0.029 0.000 0.281 142 L C 0.154 177.039 176.870 0.026 0.000 1.005 142 L CA 0.187 54.982 54.840 -0.075 0.000 0.828 142 L CB 1.248 43.306 42.059 -0.003 0.000 1.227 142 L HN 0.594 nan 8.230 nan 0.000 0.415 143 G N 2.602 111.432 108.800 0.049 0.000 2.795 143 G HA2 0.260 4.237 3.960 0.029 0.000 0.267 143 G HA3 0.260 4.237 3.960 0.029 0.000 0.267 143 G C -0.063 174.889 174.900 0.086 0.000 1.362 143 G CA 0.094 45.296 45.100 0.171 0.000 1.048 143 G HN 0.657 nan 8.290 nan 0.000 0.547 144 Q N -1.279 118.591 119.800 0.117 0.000 1.990 144 Q HA 0.112 4.470 4.340 0.029 0.000 0.195 144 Q C -0.087 175.834 176.000 -0.133 0.000 0.977 144 Q CA 1.385 57.202 55.803 0.023 0.000 0.828 144 Q CB 0.178 28.894 28.738 -0.036 0.000 0.896 144 Q HN 0.679 nan 8.270 nan 0.000 0.447 145 D N -1.369 118.901 120.400 -0.217 0.000 2.692 145 D HA 0.311 4.969 4.640 0.029 0.000 0.290 145 D C -2.886 173.210 176.300 -0.339 0.000 1.281 145 D CA -1.812 52.029 54.000 -0.265 0.000 0.804 145 D CB 0.681 41.361 40.800 -0.200 0.000 1.331 145 D HN -0.065 nan 8.370 nan 0.000 0.432 146 P HA 0.159 nan 4.420 nan 0.000 0.272 146 P C -0.504 176.651 177.300 -0.243 0.000 1.223 146 P CA -0.081 62.816 63.100 -0.338 0.000 0.784 146 P CB 0.019 31.576 31.700 -0.237 0.000 0.923 147 Y N 1.413 121.582 120.300 -0.219 0.000 2.811 147 Y HA -0.085 4.479 4.550 0.022 0.000 0.334 147 Y C 2.076 177.846 175.900 -0.215 0.000 1.247 147 Y CA 0.777 58.716 58.100 -0.268 0.000 1.526 147 Y CB -0.369 37.933 38.460 -0.264 0.000 1.284 147 Y HN 0.518 nan 8.280 nan 0.000 0.586 148 H N 0.877 119.994 119.070 0.078 0.000 2.505 148 H HA 0.411 4.987 4.556 0.032 0.000 0.286 148 H C 0.473 175.791 175.328 -0.016 0.000 1.072 148 H CA 0.129 56.227 56.048 0.084 0.000 1.141 148 H CB 0.121 29.905 29.762 0.038 0.000 1.550 148 H HN 0.679 nan 8.280 nan 0.000 0.547 149 G N 2.099 110.776 108.800 -0.204 0.000 2.461 149 G HA2 0.394 4.371 3.960 0.029 0.000 0.329 149 G HA3 0.394 4.371 3.960 0.029 0.000 0.329 149 G C -2.734 171.811 174.900 -0.591 0.000 1.170 149 G CA -1.779 43.184 45.100 -0.228 0.000 0.935 149 G HN 0.016 nan 8.290 nan 0.000 0.492 150 P HA 0.064 nan 4.420 nan 0.000 0.268 150 P C 0.169 177.277 177.300 -0.320 0.000 1.204 150 P CA 0.070 62.978 63.100 -0.320 0.000 0.768 150 P CB 0.792 32.495 31.700 0.005 0.000 0.842 151 N N 0.617 119.130 118.700 -0.312 0.000 2.741 151 N HA -0.208 4.550 4.740 0.029 0.000 0.251 151 N C 0.607 175.999 175.510 -0.197 0.000 1.112 151 N CA 1.364 54.304 53.050 -0.183 0.000 0.750 151 N CB -1.188 37.241 38.487 -0.097 0.000 1.119 151 N HN 0.534 nan 8.380 nan 0.000 0.561 152 Q N -0.673 118.955 119.800 -0.287 0.000 2.240 152 Q HA 0.387 4.744 4.340 0.029 0.000 0.194 152 Q C 0.607 176.608 176.000 0.001 0.000 0.982 152 Q CA 0.663 56.350 55.803 -0.193 0.000 0.842 152 Q CB 0.067 28.616 28.738 -0.315 0.000 0.941 152 Q HN 0.414 nan 8.270 nan 0.000 0.516 153 A N 1.691 124.503 122.820 -0.013 0.000 2.520 153 A HA 0.045 4.383 4.320 0.029 0.000 0.245 153 A C -0.151 177.460 177.584 0.044 0.000 1.072 153 A CA 0.509 52.568 52.037 0.037 0.000 0.761 153 A CB -0.397 18.570 19.000 -0.054 0.000 1.004 153 A HN 0.666 nan 8.150 nan 0.000 0.499 154 H N 0.045 119.061 119.070 -0.090 0.000 2.865 154 H HA 0.482 5.095 4.556 0.095 0.000 0.247 154 H C 0.751 175.996 175.328 -0.137 0.000 1.181 154 H CA 0.283 56.256 56.048 -0.126 0.000 0.975 154 H CB -0.032 29.674 29.762 -0.092 0.000 1.899 154 H HN 1.423 nan 8.280 nan 0.000 0.651 155 G N 0.646 109.233 108.800 -0.355 0.000 2.175 155 G HA2 -0.239 3.738 3.960 0.029 0.000 0.244 155 G HA3 -0.239 3.738 3.960 0.029 0.000 0.244 155 G C -0.247 174.517 174.900 -0.227 0.000 0.982 155 G CA 0.158 45.095 45.100 -0.272 0.000 0.641 155 G HN 0.372 nan 8.290 nan 0.000 0.527 156 L N 1.430 122.390 121.223 -0.439 0.000 2.325 156 L HA 0.471 4.829 4.340 0.029 0.000 0.281 156 L C 1.508 178.231 176.870 -0.245 0.000 1.004 156 L CA -1.052 53.627 54.840 -0.269 0.000 0.823 156 L CB 1.677 43.586 42.059 -0.251 0.000 1.236 156 L HN 0.483 nan 8.230 nan 0.000 0.415 157 C N 1.559 120.727 119.300 -0.221 0.000 2.538 157 C HA 0.160 4.637 4.460 0.029 0.000 0.408 157 C C 1.211 176.112 174.990 -0.148 0.000 1.421 157 C CA -0.264 58.526 59.018 -0.380 0.000 1.642 157 C CB -1.480 26.039 27.740 -0.368 0.000 2.553 157 C HN 0.952 nan 8.230 nan 0.000 0.604 158 F N 0.604 120.401 119.950 -0.255 0.000 2.705 158 F HA -0.209 4.322 4.527 0.006 0.000 0.413 158 F C 1.290 177.201 175.800 0.186 0.000 0.588 158 F CA 1.321 59.262 58.000 -0.098 0.000 1.187 158 F CB -1.788 37.249 39.000 0.062 0.000 1.737 158 F HN 0.916 nan 8.300 nan 0.000 0.285 159 S N 0.496 116.349 115.700 0.254 0.000 2.562 159 S HA 0.688 5.175 4.470 0.029 0.000 0.275 159 S C -0.299 174.544 174.600 0.404 0.000 1.281 159 S CA 0.069 58.443 58.200 0.290 0.000 1.045 159 S CB 1.321 64.680 63.200 0.265 0.000 0.962 159 S HN 0.649 nan 8.310 nan 0.000 0.503 160 V N 3.134 123.201 119.914 0.255 0.000 2.638 160 V HA 0.589 4.726 4.120 0.029 0.000 0.306 160 V C -0.654 175.409 176.094 -0.051 0.000 1.052 160 V CA -1.013 61.353 62.300 0.111 0.000 0.885 160 V CB 1.330 33.152 31.823 -0.002 0.000 0.999 160 V HN 0.889 nan 8.190 nan 0.000 0.424 161 Q N 2.642 122.280 119.800 -0.271 0.000 2.340 161 Q HA 0.428 4.786 4.340 0.029 0.000 0.249 161 Q C -0.063 175.864 176.000 -0.121 0.000 0.957 161 Q CA -0.431 55.200 55.803 -0.288 0.000 0.882 161 Q CB 1.181 29.667 28.738 -0.420 0.000 1.235 161 Q HN 0.693 nan 8.270 nan 0.000 0.439 162 R N 2.275 122.726 120.500 -0.082 0.000 2.638 162 R HA -0.020 4.338 4.340 0.029 0.000 0.268 162 R C -1.488 174.779 176.300 -0.055 0.000 1.006 162 R CA -0.584 55.487 56.100 -0.047 0.000 1.088 162 R CB -0.049 30.211 30.300 -0.068 0.000 0.950 162 R HN 0.500 nan 8.270 nan 0.000 0.419 163 P HA 0.078 nan 4.420 nan 0.000 0.263 163 P C -0.447 176.848 177.300 -0.008 0.000 1.448 163 P CA -0.029 63.063 63.100 -0.014 0.000 0.983 163 P CB 0.420 32.111 31.700 -0.015 0.000 1.481 164 V N 3.057 122.955 119.914 -0.026 0.000 2.557 164 V HA 0.037 4.174 4.120 0.029 0.000 0.301 164 V C -1.919 174.166 176.094 -0.014 0.000 1.026 164 V CA -0.777 61.500 62.300 -0.039 0.000 1.137 164 V CB -0.421 31.357 31.823 -0.075 0.000 0.917 164 V HN 0.136 nan 8.190 nan 0.000 0.484 165 P HA 0.205 nan 4.420 nan 0.000 0.268 165 P C -2.586 174.704 177.300 -0.015 0.000 1.204 165 P CA -1.336 61.771 63.100 0.011 0.000 0.768 165 P CB -0.152 31.547 31.700 -0.003 0.000 0.842 166 P HA 0.059 nan 4.420 nan 0.000 0.260 166 P C -2.244 175.015 177.300 -0.068 0.000 1.185 166 P CA -0.428 62.672 63.100 0.001 0.000 0.763 166 P CB -0.830 30.938 31.700 0.114 0.000 0.776 167 P HA 0.041 nan 4.420 nan 0.000 0.271 167 P C -1.720 175.531 177.300 -0.082 0.000 1.244 167 P CA -1.125 61.831 63.100 -0.240 0.000 0.793 167 P CB -0.531 30.795 31.700 -0.623 0.000 0.984 168 P HA -0.205 nan 4.420 nan 0.000 0.216 168 P C 1.435 178.742 177.300 0.012 0.000 1.154 168 P CA 1.855 64.963 63.100 0.012 0.000 0.865 168 P CB -0.252 31.462 31.700 0.024 0.000 0.789 169 S N -0.697 115.039 115.700 0.059 0.000 2.359 169 S HA -0.172 4.315 4.470 0.029 0.000 0.224 169 S C 1.767 176.312 174.600 -0.093 0.000 1.035 169 S CA 1.209 59.427 58.200 0.029 0.000 1.018 169 S CB -1.162 62.236 63.200 0.329 0.000 0.876 169 S HN 0.072 nan 8.310 nan 0.000 0.448 170 L N 2.102 123.319 121.223 -0.010 0.000 2.093 170 L HA -0.001 4.357 4.340 0.029 0.000 0.208 170 L C 2.148 178.802 176.870 -0.361 0.000 1.085 170 L CA 1.700 56.407 54.840 -0.220 0.000 0.755 170 L CB -0.756 41.183 42.059 -0.200 0.000 0.904 170 L HN 0.114 nan 8.230 nan 0.000 0.435 171 E N -0.071 120.068 120.200 -0.102 0.000 2.118 171 E HA -0.198 4.169 4.350 0.029 0.000 0.195 171 E C 1.920 178.605 176.600 0.142 0.000 0.992 171 E CA 1.089 57.551 56.400 0.102 0.000 0.804 171 E CB -0.375 29.423 29.700 0.164 0.000 0.741 171 E HN 0.573 nan 8.360 nan 0.000 0.458 172 N N 0.834 119.568 118.700 0.057 0.000 2.142 172 N HA -0.089 4.668 4.740 0.029 0.000 0.186 172 N C 2.095 177.691 175.510 0.143 0.000 1.023 172 N CA 0.667 53.792 53.050 0.124 0.000 0.852 172 N CB -0.364 38.001 38.487 -0.204 0.000 0.998 172 N HN 0.203 nan 8.380 nan 0.000 0.424 173 I N 0.213 120.727 120.570 -0.093 0.000 2.163 173 I HA -0.306 3.881 4.170 0.029 0.000 0.243 173 I C 1.755 177.933 176.117 0.102 0.000 1.085 173 I CA 1.133 62.465 61.300 0.053 0.000 1.347 173 I CB -0.290 37.669 38.000 -0.068 0.000 1.044 173 I HN 0.080 nan 8.210 nan 0.000 0.408 174 Y N 1.123 121.454 120.300 0.051 0.000 2.224 174 Y HA -0.186 4.378 4.550 0.023 0.000 0.289 174 Y C 2.505 178.469 175.900 0.106 0.000 1.146 174 Y CA 0.809 58.944 58.100 0.058 0.000 1.182 174 Y CB -0.828 37.697 38.460 0.108 0.000 0.983 174 Y HN 0.110 nan 8.280 nan 0.000 0.524 175 K N -0.111 120.486 120.400 0.327 0.000 2.057 175 K HA -0.226 4.112 4.320 0.029 0.000 0.207 175 K C 2.067 178.771 176.600 0.173 0.000 1.049 175 K CA 1.614 58.044 56.287 0.238 0.000 0.931 175 K CB -0.088 32.550 32.500 0.229 0.000 0.714 175 K HN 0.147 nan 8.250 nan 0.000 0.440 176 E N 1.328 121.687 120.200 0.264 0.000 2.072 176 E HA -0.128 4.239 4.350 0.029 0.000 0.191 176 E C 1.846 178.429 176.600 -0.029 0.000 0.985 176 E CA 1.041 57.540 56.400 0.166 0.000 0.801 176 E CB -0.207 29.610 29.700 0.194 0.000 0.750 176 E HN 0.177 nan 8.360 nan 0.000 0.452 177 L N -0.021 121.045 121.223 -0.261 0.000 2.083 177 L HA -0.163 4.195 4.340 0.029 0.000 0.209 177 L C 2.593 179.306 176.870 -0.261 0.000 1.083 177 L CA 1.429 55.876 54.840 -0.655 0.000 0.752 177 L CB -0.451 40.709 42.059 -1.498 0.000 0.899 177 L HN 0.177 nan 8.230 nan 0.000 0.433 178 S N -1.018 114.693 115.700 0.018 0.000 2.382 178 S HA -0.177 4.310 4.470 0.029 0.000 0.228 178 S C 2.042 176.691 174.600 0.082 0.000 1.027 178 S CA 1.876 60.183 58.200 0.178 0.000 0.991 178 S CB -0.204 63.117 63.200 0.202 0.000 0.823 178 S HN 0.660 nan 8.310 nan 0.000 0.469 179 T N -1.854 112.719 114.554 0.031 0.000 2.978 179 T HA 0.049 4.417 4.350 0.029 0.000 0.262 179 T C 1.518 176.223 174.700 0.009 0.000 1.063 179 T CA 1.195 63.303 62.100 0.013 0.000 1.140 179 T CB -0.410 68.452 68.868 -0.010 0.000 0.886 179 T HN 0.306 nan 8.240 nan 0.000 0.470 180 D N 0.723 121.119 120.400 -0.007 0.000 2.162 180 D HA 0.058 4.715 4.640 0.029 0.000 0.205 180 D C 0.252 176.562 176.300 0.017 0.000 0.964 180 D CA 0.382 54.381 54.000 -0.002 0.000 0.847 180 D CB 0.029 40.834 40.800 0.009 0.000 0.988 180 D HN 0.299 nan 8.370 nan 0.000 0.480 181 I N 1.917 122.495 120.570 0.013 0.000 2.354 181 I HA 0.132 4.320 4.170 0.029 0.000 0.286 181 I C 1.329 177.521 176.117 0.126 0.000 1.007 181 I CA -0.256 61.093 61.300 0.082 0.000 1.167 181 I CB 1.186 39.242 38.000 0.094 0.000 1.320 181 I HN 0.100 nan 8.210 nan 0.000 0.458 182 E N 4.444 124.706 120.200 0.104 0.000 2.086 182 E HA -0.244 4.123 4.350 0.029 0.000 0.200 182 E C 0.495 177.158 176.600 0.105 0.000 1.012 182 E CA 1.822 58.275 56.400 0.089 0.000 0.812 182 E CB 0.424 30.165 29.700 0.069 0.000 0.743 182 E HN 0.556 nan 8.360 nan 0.000 0.453 183 D N -0.613 119.864 120.400 0.127 0.000 2.339 183 D HA -0.023 4.635 4.640 0.029 0.000 0.217 183 D C -0.147 176.230 176.300 0.129 0.000 1.050 183 D CA 0.013 54.078 54.000 0.109 0.000 0.856 183 D CB -0.053 40.804 40.800 0.096 0.000 0.922 183 D HN 0.100 nan 8.370 nan 0.000 0.518 184 F N 2.571 122.545 119.950 0.040 0.000 2.456 184 F HA 0.153 4.692 4.527 0.021 0.000 0.358 184 F C 0.171 175.973 175.800 0.003 0.000 1.095 184 F CA -0.555 57.462 58.000 0.029 0.000 1.216 184 F CB 0.672 39.686 39.000 0.023 0.000 1.125 184 F HN -0.277 nan 8.300 nan 0.000 0.549 185 V N 3.597 123.147 119.914 -0.606 0.000 2.914 185 V HA 0.369 4.506 4.120 0.029 0.000 0.314 185 V C -0.200 175.445 176.094 -0.747 0.000 1.084 185 V CA -1.069 60.983 62.300 -0.412 0.000 0.963 185 V CB 1.355 33.055 31.823 -0.205 0.000 1.025 185 V HN 0.793 nan 8.190 nan 0.000 0.432 186 H N 5.015 123.827 119.070 -0.431 0.000 3.167 186 H HA 0.107 4.684 4.556 0.036 0.000 0.306 186 H C -1.598 173.429 175.328 -0.503 0.000 0.965 186 H CA -0.047 55.723 56.048 -0.464 0.000 1.408 186 H CB 1.722 31.365 29.762 -0.197 0.000 1.406 186 H HN 0.658 nan 8.280 nan 0.000 0.576 187 P HA 0.066 nan 4.420 nan 0.000 0.236 187 P C 0.762 178.018 177.300 -0.073 0.000 1.177 187 P CA 1.171 64.028 63.100 -0.406 0.000 0.773 187 P CB 0.498 31.817 31.700 -0.635 0.000 0.878 188 G N 0.530 109.402 108.800 0.121 0.000 2.143 188 G HA2 -0.184 3.793 3.960 0.029 0.000 0.249 188 G HA3 -0.184 3.793 3.960 0.029 0.000 0.249 188 G C 0.165 175.214 174.900 0.249 0.000 0.981 188 G CA 0.327 45.563 45.100 0.226 0.000 0.665 188 G HN 0.777 nan 8.290 nan 0.000 0.528 189 H N -3.760 115.375 119.070 0.109 0.000 2.902 189 H HA 0.600 5.165 4.556 0.015 0.000 0.297 189 H C 0.568 175.986 175.328 0.151 0.000 1.406 189 H CA -0.292 55.814 56.048 0.096 0.000 1.134 189 H CB 1.273 31.052 29.762 0.028 0.000 1.833 189 H HN 0.671 nan 8.280 nan 0.000 0.527 190 G N -0.199 108.700 108.800 0.164 0.000 3.651 190 G HA2 0.025 4.002 3.960 0.029 0.000 0.279 190 G HA3 0.025 4.002 3.960 0.029 0.000 0.279 190 G C -0.406 174.568 174.900 0.124 0.000 1.024 190 G CA -0.058 45.105 45.100 0.106 0.000 0.813 190 G HN 0.559 nan 8.290 nan 0.000 0.518 191 D N 1.163 121.738 120.400 0.291 0.000 2.336 191 D HA 0.189 4.846 4.640 0.029 0.000 0.249 191 D C 1.111 177.468 176.300 0.094 0.000 1.213 191 D CA -0.294 53.833 54.000 0.211 0.000 0.870 191 D CB 1.060 41.961 40.800 0.168 0.000 1.076 191 D HN 0.070 nan 8.370 nan 0.000 0.483 192 L N 2.804 124.038 121.223 0.018 0.000 2.653 192 L HA 0.053 4.411 4.340 0.029 0.000 0.232 192 L C 2.054 178.913 176.870 -0.018 0.000 1.169 192 L CA -0.192 54.524 54.840 -0.206 0.000 0.951 192 L CB -0.023 41.899 42.059 -0.228 0.000 1.181 192 L HN 0.227 nan 8.230 nan 0.000 0.460 193 S N 0.896 116.645 115.700 0.081 0.000 2.383 193 S HA -0.169 4.318 4.470 0.029 0.000 0.229 193 S C 2.209 176.881 174.600 0.121 0.000 1.030 193 S CA 1.486 59.756 58.200 0.117 0.000 1.002 193 S CB -0.340 62.928 63.200 0.113 0.000 0.829 193 S HN 0.672 nan 8.310 nan 0.000 0.467 194 G N 0.839 109.693 108.800 0.090 0.000 2.469 194 G HA2 -0.227 3.751 3.960 0.029 0.000 0.219 194 G HA3 -0.227 3.751 3.960 0.029 0.000 0.219 194 G C 1.033 176.097 174.900 0.273 0.000 1.150 194 G CA 1.006 46.191 45.100 0.142 0.000 0.763 194 G HN 0.484 nan 8.290 nan 0.000 0.561 195 W N 0.901 122.290 121.300 0.149 0.000 2.409 195 W HA 0.230 4.902 4.660 0.019 0.000 0.299 195 W C 2.943 179.511 176.519 0.081 0.000 1.203 195 W CA 0.463 57.871 57.345 0.105 0.000 1.298 195 W CB -1.286 28.308 29.460 0.224 0.000 1.127 195 W HN 0.321 nan 8.180 nan 0.000 0.528 196 A N 0.651 123.677 122.820 0.344 0.000 1.940 196 A HA -0.223 4.115 4.320 0.029 0.000 0.219 196 A C 2.008 179.704 177.584 0.187 0.000 1.176 196 A CA 2.005 54.185 52.037 0.239 0.000 0.631 196 A CB -0.743 18.369 19.000 0.187 0.000 0.814 196 A HN 0.300 nan 8.150 nan 0.000 0.446 197 K N -0.489 120.010 120.400 0.166 0.000 2.209 197 K HA -0.120 4.217 4.320 0.029 0.000 0.204 197 K C 1.784 178.454 176.600 0.117 0.000 1.048 197 K CA 1.340 57.707 56.287 0.133 0.000 0.940 197 K CB -0.103 32.465 32.500 0.113 0.000 0.729 197 K HN 0.615 nan 8.250 nan 0.000 0.451 198 Q N -0.561 119.307 119.800 0.112 0.000 2.444 198 Q HA 0.056 4.414 4.340 0.029 0.000 0.206 198 Q C 0.449 176.474 176.000 0.043 0.000 0.948 198 Q CA 0.430 56.266 55.803 0.055 0.000 0.946 198 Q CB 0.776 29.517 28.738 0.004 0.000 1.027 198 Q HN 0.484 nan 8.270 nan 0.000 0.513 199 G N 0.420 109.277 108.800 0.094 0.000 2.130 199 G HA2 -0.204 3.774 3.960 0.029 0.000 0.216 199 G HA3 -0.204 3.774 3.960 0.029 0.000 0.216 199 G C -0.135 174.819 174.900 0.090 0.000 0.999 199 G CA -0.262 44.901 45.100 0.104 0.000 0.686 199 G HN 0.187 nan 8.290 nan 0.000 0.515 200 V N 1.589 121.569 119.914 0.111 0.000 2.334 200 V HA 0.509 4.646 4.120 0.029 0.000 0.267 200 V C 0.733 176.940 176.094 0.187 0.000 1.040 200 V CA -0.735 61.639 62.300 0.123 0.000 0.866 200 V CB 1.261 33.176 31.823 0.153 0.000 1.019 200 V HN 0.509 nan 8.190 nan 0.000 0.468 201 L N 7.319 128.646 121.223 0.172 0.000 2.500 201 L HA 0.276 4.634 4.340 0.029 0.000 0.272 201 L C -0.047 176.899 176.870 0.127 0.000 1.149 201 L CA 0.595 55.560 54.840 0.208 0.000 0.897 201 L CB 0.151 42.382 42.059 0.287 0.000 1.178 201 L HN 0.540 nan 8.230 nan 0.000 0.473 202 L N 6.933 128.232 121.223 0.127 0.000 2.397 202 L HA 0.323 4.681 4.340 0.029 0.000 0.263 202 L C -0.410 176.413 176.870 -0.079 0.000 1.136 202 L CA -0.325 54.560 54.840 0.076 0.000 1.019 202 L CB 0.429 42.574 42.059 0.143 0.000 1.352 202 L HN 0.531 nan 8.230 nan 0.000 0.420 203 L N 2.311 123.434 121.223 -0.167 0.000 2.334 203 L HA 0.554 4.912 4.340 0.029 0.000 0.275 203 L C -0.252 176.416 176.870 -0.337 0.000 1.036 203 L CA -0.034 54.568 54.840 -0.397 0.000 0.807 203 L CB 1.416 43.235 42.059 -0.401 0.000 1.231 203 L HN 0.315 nan 8.230 nan 0.000 0.438 204 N N 2.029 120.465 118.700 -0.440 0.000 2.417 204 N HA 0.454 5.212 4.740 0.029 0.000 0.300 204 N C 0.424 175.776 175.510 -0.264 0.000 1.102 204 N CA 0.193 53.042 53.050 -0.334 0.000 0.886 204 N CB 2.046 40.294 38.487 -0.398 0.000 1.203 204 N HN 0.787 nan 8.380 nan 0.000 0.496 205 A N 1.304 124.048 122.820 -0.126 0.000 1.933 205 A HA 0.002 4.340 4.320 0.029 0.000 0.218 205 A C 0.725 178.308 177.584 -0.002 0.000 1.175 205 A CA 1.214 53.237 52.037 -0.022 0.000 0.628 205 A CB 0.067 19.109 19.000 0.070 0.000 0.814 205 A HN 0.392 nan 8.150 nan 0.000 0.444 206 V N -0.158 119.695 119.914 -0.102 0.000 2.555 206 V HA 0.345 4.482 4.120 0.029 0.000 0.302 206 V C 0.584 176.364 176.094 -0.522 0.000 1.038 206 V CA -0.397 61.809 62.300 -0.158 0.000 0.887 206 V CB 1.718 33.532 31.823 -0.015 0.000 0.991 206 V HN 0.415 nan 8.190 nan 0.000 0.434 207 L N 3.143 123.643 121.223 -1.205 0.000 2.664 207 L HA 0.235 4.593 4.340 0.029 0.000 0.233 207 L C 0.852 177.172 176.870 -0.917 0.000 1.113 207 L CA 0.346 54.440 54.840 -1.243 0.000 0.896 207 L CB 0.615 41.707 42.059 -1.612 0.000 1.163 207 L HN 0.861 nan 8.230 nan 0.000 0.497 208 T N -3.135 111.052 114.554 -0.611 0.000 2.907 208 T HA 0.699 5.066 4.350 0.029 0.000 0.290 208 T C -0.805 173.798 174.700 -0.161 0.000 1.066 208 T CA -0.775 61.246 62.100 -0.132 0.000 1.012 208 T CB 2.830 71.878 68.868 0.300 0.000 1.184 208 T HN -0.213 nan 8.240 nan 0.000 0.522 209 V N 0.062 119.775 119.914 -0.335 0.000 2.969 209 V HA 0.612 4.749 4.120 0.029 0.000 0.304 209 V C -0.849 174.884 176.094 -0.601 0.000 1.192 209 V CA -1.115 60.883 62.300 -0.502 0.000 0.962 209 V CB 2.211 33.935 31.823 -0.166 0.000 1.045 209 V HN 1.124 nan 8.190 nan 0.000 0.428 210 R N 4.036 124.147 120.500 -0.648 0.000 2.438 210 R HA 0.664 5.022 4.340 0.029 0.000 0.287 210 R C 0.333 176.489 176.300 -0.241 0.000 1.077 210 R CA 0.358 56.233 56.100 -0.374 0.000 1.034 210 R CB 1.171 31.313 30.300 -0.264 0.000 0.993 210 R HN 1.120 nan 8.270 nan 0.000 0.459 211 A N 3.926 126.574 122.820 -0.287 0.000 2.598 211 A HA -0.058 4.280 4.320 0.029 0.000 0.239 211 A C 0.181 177.685 177.584 -0.133 0.000 1.032 211 A CA 0.707 52.597 52.037 -0.246 0.000 0.760 211 A CB -0.162 18.638 19.000 -0.333 0.000 0.946 211 A HN 1.135 nan 8.150 nan 0.000 0.512 212 H N -0.157 118.987 119.070 0.123 0.000 3.395 212 H HA -0.155 4.420 4.556 0.032 0.000 0.222 212 H C -0.257 174.855 175.328 -0.361 0.000 1.099 212 H CA 1.706 57.729 56.048 -0.040 0.000 1.182 212 H CB -1.669 28.110 29.762 0.029 0.000 1.188 212 H HN 0.882 nan 8.280 nan 0.000 0.317 213 Q N -0.007 119.585 119.800 -0.346 0.000 2.616 213 Q HA 0.640 4.998 4.340 0.029 0.000 0.250 213 Q C -0.133 175.671 176.000 -0.328 0.000 0.991 213 Q CA 0.011 55.627 55.803 -0.312 0.000 0.707 213 Q CB 1.925 30.567 28.738 -0.160 0.000 1.247 213 Q HN 0.416 nan 8.270 nan 0.000 0.491 214 A N 2.313 124.884 122.820 -0.415 0.000 2.546 214 A HA 0.068 4.405 4.320 0.029 0.000 0.243 214 A C 0.735 178.243 177.584 -0.127 0.000 1.063 214 A CA 0.279 52.235 52.037 -0.136 0.000 0.757 214 A CB -0.003 18.985 19.000 -0.019 0.000 0.991 214 A HN 0.886 nan 8.150 nan 0.000 0.503 215 N N 0.212 118.837 118.700 -0.124 0.000 2.741 215 N HA -0.205 4.552 4.740 0.029 0.000 0.251 215 N C 1.143 176.607 175.510 -0.078 0.000 1.112 215 N CA 1.459 54.409 53.050 -0.168 0.000 0.750 215 N CB -1.542 36.751 38.487 -0.323 0.000 1.119 215 N HN 0.959 nan 8.380 nan 0.000 0.561 216 S N -1.980 113.702 115.700 -0.030 0.000 2.447 216 S HA -0.072 4.415 4.470 0.029 0.000 0.233 216 S C 1.135 175.911 174.600 0.293 0.000 1.006 216 S CA 0.934 59.176 58.200 0.070 0.000 0.957 216 S CB -0.252 62.962 63.200 0.023 0.000 0.773 216 S HN 0.650 nan 8.310 nan 0.000 0.507 217 H N 1.736 120.858 119.070 0.087 0.000 2.505 217 H HA 0.242 4.816 4.556 0.030 0.000 0.289 217 H C 0.404 175.823 175.328 0.152 0.000 1.052 217 H CA -0.546 55.635 56.048 0.221 0.000 1.156 217 H CB 0.265 30.253 29.762 0.375 0.000 1.507 217 H HN 0.579 nan 8.280 nan 0.000 0.548 218 K N 1.122 121.604 120.400 0.137 0.000 2.219 218 K HA 0.020 4.358 4.320 0.029 0.000 0.258 218 K C -0.034 176.587 176.600 0.035 0.000 1.008 218 K CA -0.264 56.065 56.287 0.071 0.000 0.928 218 K CB 0.811 33.284 32.500 -0.046 0.000 0.983 218 K HN 0.166 nan 8.250 nan 0.000 0.484 219 E N 0.075 120.309 120.200 0.058 0.000 2.476 219 E HA -0.218 4.149 4.350 0.029 0.000 0.251 219 E C -0.129 176.418 176.600 -0.089 0.000 1.130 219 E CA 0.243 56.649 56.400 0.010 0.000 0.736 219 E CB -0.499 29.206 29.700 0.008 0.000 1.298 219 E HN 0.524 nan 8.360 nan 0.000 0.400 220 R N -1.199 119.235 120.500 -0.110 0.000 2.509 220 R HA 0.193 4.551 4.340 0.029 0.000 0.297 220 R C 1.379 177.563 176.300 -0.194 0.000 0.951 220 R CA 0.848 56.765 56.100 -0.305 0.000 1.103 220 R CB 1.498 31.419 30.300 -0.631 0.000 1.283 220 R HN 0.358 nan 8.270 nan 0.000 0.534 221 G N -0.434 108.351 108.800 -0.025 0.000 2.480 221 G HA2 -0.214 3.763 3.960 0.029 0.000 0.193 221 G HA3 -0.214 3.763 3.960 0.029 0.000 0.193 221 G C 0.775 175.829 174.900 0.258 0.000 1.004 221 G CA -0.202 44.973 45.100 0.126 0.000 0.696 221 G HN 0.294 nan 8.290 nan 0.000 0.478 222 W N 1.243 122.692 121.300 0.248 0.000 2.363 222 W HA 0.205 4.896 4.660 0.051 0.000 0.296 222 W C 2.401 179.103 176.519 0.306 0.000 1.212 222 W CA 1.302 58.833 57.345 0.310 0.000 1.260 222 W CB 0.089 29.670 29.460 0.203 0.000 1.131 222 W HN 0.329 nan 8.180 nan 0.000 0.530 223 E N 0.300 120.744 120.200 0.406 0.000 2.058 223 E HA -0.265 4.103 4.350 0.029 0.000 0.194 223 E C 1.889 178.608 176.600 0.199 0.000 0.997 223 E CA 1.760 58.313 56.400 0.255 0.000 0.801 223 E CB -0.490 29.310 29.700 0.166 0.000 0.746 223 E HN 0.300 nan 8.360 nan 0.000 0.450 224 Q N -0.684 119.186 119.800 0.117 0.000 2.124 224 Q HA -0.116 4.242 4.340 0.029 0.000 0.202 224 Q C 1.866 177.971 176.000 0.175 0.000 0.977 224 Q CA 1.258 57.022 55.803 -0.064 0.000 0.850 224 Q CB -0.289 28.085 28.738 -0.607 0.000 0.901 224 Q HN 0.292 nan 8.270 nan 0.000 0.429 225 F N 1.049 121.240 119.950 0.401 0.000 2.113 225 F HA -0.190 4.349 4.527 0.020 0.000 0.297 225 F C 2.238 178.332 175.800 0.490 0.000 1.103 225 F CA 1.812 60.199 58.000 0.645 0.000 1.248 225 F CB -0.530 39.049 39.000 0.965 0.000 0.999 225 F HN 0.155 nan 8.300 nan 0.000 0.475 226 T N -2.788 112.023 114.554 0.427 0.000 2.915 226 T HA -0.141 4.227 4.350 0.029 0.000 0.269 226 T C 1.602 176.355 174.700 0.088 0.000 1.071 226 T CA 1.286 63.492 62.100 0.177 0.000 1.132 226 T CB -0.602 68.351 68.868 0.143 0.000 0.878 226 T HN 0.155 nan 8.240 nan 0.000 0.479 227 D N 2.118 122.579 120.400 0.102 0.000 2.149 227 D HA 0.019 4.676 4.640 0.029 0.000 0.198 227 D C 2.388 178.716 176.300 0.047 0.000 0.990 227 D CA 1.450 55.481 54.000 0.052 0.000 0.839 227 D CB -0.600 40.220 40.800 0.034 0.000 0.948 227 D HN 0.575 nan 8.370 nan 0.000 0.460 228 A N 0.193 123.037 122.820 0.040 0.000 1.969 228 A HA -0.091 4.247 4.320 0.029 0.000 0.218 228 A C 2.461 180.086 177.584 0.068 0.000 1.169 228 A CA 0.935 52.994 52.037 0.037 0.000 0.635 228 A CB -0.480 18.523 19.000 0.003 0.000 0.810 228 A HN 0.142 nan 8.150 nan 0.000 0.445 229 V N -0.454 119.484 119.914 0.040 0.000 2.270 229 V HA -0.220 3.918 4.120 0.029 0.000 0.245 229 V C 2.559 178.793 176.094 0.234 0.000 1.043 229 V CA 2.013 64.420 62.300 0.178 0.000 1.014 229 V CB -0.930 31.011 31.823 0.197 0.000 0.645 229 V HN 0.353 nan 8.190 nan 0.000 0.447 230 V N -0.240 119.772 119.914 0.162 0.000 2.332 230 V HA -0.272 3.866 4.120 0.029 0.000 0.248 230 V C 2.699 178.852 176.094 0.098 0.000 1.055 230 V CA 2.436 64.826 62.300 0.151 0.000 1.038 230 V CB -0.750 31.087 31.823 0.025 0.000 0.651 230 V HN 0.605 nan 8.190 nan 0.000 0.450 231 S N -1.606 114.138 115.700 0.074 0.000 2.368 231 S HA -0.272 4.216 4.470 0.029 0.000 0.225 231 S C 1.658 176.302 174.600 0.073 0.000 1.030 231 S CA 1.940 60.166 58.200 0.043 0.000 0.999 231 S CB -0.466 62.758 63.200 0.039 0.000 0.844 231 S HN 0.718 nan 8.310 nan 0.000 0.459 232 W N 1.653 122.944 121.300 -0.016 0.000 2.355 232 W HA -0.026 4.652 4.660 0.030 0.000 0.309 232 W C 1.840 178.326 176.519 -0.056 0.000 1.206 232 W CA 1.368 58.687 57.345 -0.044 0.000 1.284 232 W CB -0.390 29.038 29.460 -0.054 0.000 1.145 232 W HN 0.280 nan 8.180 nan 0.000 0.502 233 L N 0.492 121.884 121.223 0.281 0.000 2.046 233 L HA -0.263 4.095 4.340 0.029 0.000 0.208 233 L C 2.340 179.170 176.870 -0.066 0.000 1.077 233 L CA 1.851 56.772 54.840 0.135 0.000 0.747 233 L CB -1.247 40.957 42.059 0.242 0.000 0.896 233 L HN 0.101 nan 8.230 nan 0.000 0.432 234 N N -0.016 118.664 118.700 -0.034 0.000 2.094 234 N HA -0.297 4.460 4.740 0.029 0.000 0.191 234 N C 1.866 177.405 175.510 0.048 0.000 1.023 234 N CA 1.793 54.813 53.050 -0.049 0.000 0.857 234 N CB 0.010 38.461 38.487 -0.060 0.000 1.013 234 N HN 0.269 nan 8.380 nan 0.000 0.426 235 Q N -0.469 119.243 119.800 -0.147 0.000 2.163 235 Q HA 0.140 4.497 4.340 0.029 0.000 0.198 235 Q C 0.667 176.466 176.000 -0.334 0.000 0.954 235 Q CA 1.381 57.054 55.803 -0.217 0.000 0.851 235 Q CB 0.121 28.700 28.738 -0.266 0.000 0.928 235 Q HN 0.435 nan 8.270 nan 0.000 0.459 236 N N -0.851 117.494 118.700 -0.591 0.000 2.236 236 N HA 0.178 4.935 4.740 0.029 0.000 0.196 236 N C -0.937 174.342 175.510 -0.385 0.000 1.114 236 N CA 0.021 52.657 53.050 -0.691 0.000 0.859 236 N CB 1.052 38.625 38.487 -1.524 0.000 0.982 236 N HN -0.030 nan 8.380 nan 0.000 0.493 237 S N -0.441 115.148 115.700 -0.186 0.000 2.709 237 S HA 0.525 5.013 4.470 0.029 0.000 0.302 237 S C -0.904 173.780 174.600 0.140 0.000 1.127 237 S CA -0.906 57.288 58.200 -0.010 0.000 0.905 237 S CB 1.596 64.807 63.200 0.017 0.000 1.151 237 S HN 0.035 nan 8.310 nan 0.000 0.510 238 N N -0.020 118.744 118.700 0.106 0.000 2.235 238 N HA 0.505 5.262 4.740 0.029 0.000 0.293 238 N C 0.120 175.655 175.510 0.041 0.000 1.083 238 N CA 0.125 53.169 53.050 -0.010 0.000 0.801 238 N CB 1.782 40.226 38.487 -0.073 0.000 1.559 238 N HN 1.002 nan 8.380 nan 0.000 0.472 239 G N 0.935 109.708 108.800 -0.046 0.000 2.221 239 G HA2 -0.253 3.725 3.960 0.029 0.000 0.265 239 G HA3 -0.253 3.725 3.960 0.029 0.000 0.265 239 G C -0.059 174.944 174.900 0.172 0.000 1.041 239 G CA 0.155 45.280 45.100 0.041 0.000 0.807 239 G HN 0.434 nan 8.290 nan 0.000 0.502 240 L N -0.688 120.714 121.223 0.299 0.000 2.452 240 L HA 0.441 4.799 4.340 0.029 0.000 0.267 240 L C 0.820 177.709 176.870 0.031 0.000 1.188 240 L CA -0.657 54.200 54.840 0.029 0.000 0.821 240 L CB 1.191 43.063 42.059 -0.312 0.000 1.102 240 L HN -0.030 nan 8.230 nan 0.000 0.470 241 V N 2.646 122.498 119.914 -0.104 0.000 2.334 241 V HA 0.288 4.426 4.120 0.029 0.000 0.281 241 V C -0.410 175.567 176.094 -0.195 0.000 1.016 241 V CA -0.349 61.940 62.300 -0.018 0.000 0.832 241 V CB 0.827 32.662 31.823 0.019 0.000 0.999 241 V HN 0.337 nan 8.190 nan 0.000 0.439 242 F N 5.268 125.207 119.950 -0.019 0.000 2.405 242 F HA 0.541 5.087 4.527 0.032 0.000 0.355 242 F C 0.221 175.958 175.800 -0.105 0.000 1.121 242 F CA -0.513 57.448 58.000 -0.064 0.000 1.112 242 F CB 1.226 40.191 39.000 -0.059 0.000 1.126 242 F HN 0.237 nan 8.300 nan 0.000 0.481 243 L N 5.863 127.064 121.223 -0.037 0.000 2.277 243 L HA 0.412 4.769 4.340 0.029 0.000 0.284 243 L C -0.770 175.972 176.870 -0.214 0.000 1.028 243 L CA -0.418 54.329 54.840 -0.154 0.000 0.835 243 L CB 0.778 42.640 42.059 -0.329 0.000 1.215 243 L HN 0.497 nan 8.230 nan 0.000 0.425 244 L N 3.114 124.375 121.223 0.063 0.000 2.272 244 L HA 0.326 4.684 4.340 0.029 0.000 0.284 244 L C -0.998 176.107 176.870 0.392 0.000 1.045 244 L CA -0.353 54.570 54.840 0.137 0.000 0.842 244 L CB 0.653 42.788 42.059 0.125 0.000 1.224 244 L HN 0.542 nan 8.230 nan 0.000 0.430 245 W N 3.730 125.130 121.300 0.166 0.000 2.283 245 W HA 0.630 5.312 4.660 0.037 0.000 0.317 245 W C 0.735 177.387 176.519 0.221 0.000 1.042 245 W CA -0.792 56.647 57.345 0.157 0.000 1.348 245 W CB 0.885 30.399 29.460 0.091 0.000 1.216 245 W HN 0.677 nan 8.180 nan 0.000 0.404 246 G N 1.171 110.200 108.800 0.383 0.000 2.619 246 G HA2 -0.194 3.784 3.960 0.029 0.000 0.686 246 G HA3 -0.194 3.784 3.960 0.029 0.000 0.686 246 G C 0.682 175.709 174.900 0.211 0.000 1.256 246 G CA -0.302 44.986 45.100 0.312 0.000 0.826 246 G HN 0.416 nan 8.290 nan 0.000 0.619 247 S N -0.628 115.153 115.700 0.135 0.000 2.370 247 S HA -0.142 4.345 4.470 0.029 0.000 0.226 247 S C 2.002 176.564 174.600 -0.064 0.000 1.033 247 S CA 2.697 60.891 58.200 -0.011 0.000 1.011 247 S CB -0.377 62.749 63.200 -0.123 0.000 0.852 247 S HN 0.619 nan 8.310 nan 0.000 0.457 248 Y N 1.399 121.736 120.300 0.061 0.000 2.200 248 Y HA 0.088 4.655 4.550 0.028 0.000 0.290 248 Y C 2.735 178.668 175.900 0.055 0.000 1.137 248 Y CA 0.864 58.993 58.100 0.048 0.000 1.163 248 Y CB -0.742 37.739 38.460 0.035 0.000 0.988 248 Y HN 0.364 nan 8.280 nan 0.000 0.518 249 A N -0.012 122.942 122.820 0.223 0.000 1.902 249 A HA -0.272 4.066 4.320 0.029 0.000 0.217 249 A C 1.999 179.639 177.584 0.093 0.000 1.181 249 A CA 1.826 53.953 52.037 0.149 0.000 0.623 249 A CB -0.712 18.397 19.000 0.182 0.000 0.818 249 A HN 0.532 nan 8.150 nan 0.000 0.443 250 Q N -0.479 119.373 119.800 0.086 0.000 2.437 250 Q HA -0.078 4.280 4.340 0.029 0.000 0.210 250 Q C 1.657 177.656 176.000 -0.003 0.000 0.972 250 Q CA 0.950 56.778 55.803 0.041 0.000 0.903 250 Q CB -0.100 28.665 28.738 0.044 0.000 0.967 250 Q HN 0.634 nan 8.270 nan 0.000 0.486 251 K N 0.502 120.898 120.400 -0.007 0.000 2.280 251 K HA -0.136 4.201 4.320 0.029 0.000 0.202 251 K C 1.396 177.982 176.600 -0.024 0.000 1.047 251 K CA 0.919 57.192 56.287 -0.024 0.000 0.942 251 K CB 0.100 32.592 32.500 -0.013 0.000 0.739 251 K HN 0.088 nan 8.250 nan 0.000 0.457 252 K N -0.233 120.153 120.400 -0.023 0.000 2.426 252 K HA 0.017 4.354 4.320 0.029 0.000 0.193 252 K C 1.923 178.452 176.600 -0.119 0.000 1.028 252 K CA 0.304 56.555 56.287 -0.059 0.000 1.047 252 K CB 0.349 32.821 32.500 -0.047 0.000 0.821 252 K HN 0.189 nan 8.250 nan 0.000 0.513 253 G N 1.486 110.229 108.800 -0.095 0.000 2.450 253 G HA2 -0.315 3.662 3.960 0.029 0.000 0.220 253 G HA3 -0.315 3.662 3.960 0.029 0.000 0.220 253 G C 1.523 176.354 174.900 -0.116 0.000 1.130 253 G CA 1.360 46.392 45.100 -0.114 0.000 0.760 253 G HN 0.421 nan 8.290 nan 0.000 0.557 254 S N 0.571 116.218 115.700 -0.087 0.000 2.447 254 S HA 0.281 4.769 4.470 0.029 0.000 0.233 254 S C 2.319 176.867 174.600 -0.086 0.000 1.006 254 S CA 1.188 59.345 58.200 -0.073 0.000 0.957 254 S CB -0.152 63.017 63.200 -0.053 0.000 0.773 254 S HN 0.561 nan 8.310 nan 0.000 0.507 255 A N 0.658 123.412 122.820 -0.111 0.000 2.238 255 A HA 0.475 4.813 4.320 0.029 0.000 0.208 255 A C 0.706 178.195 177.584 -0.160 0.000 1.177 255 A CA -0.141 51.828 52.037 -0.114 0.000 0.804 255 A CB -0.412 18.527 19.000 -0.102 0.000 0.823 255 A HN 0.594 nan 8.150 nan 0.000 0.482 256 I N 0.590 121.033 120.570 -0.212 0.000 2.336 256 I HA 0.155 4.342 4.170 0.029 0.000 0.292 256 I C -0.507 175.549 176.117 -0.101 0.000 0.991 256 I CA -0.816 60.331 61.300 -0.255 0.000 1.227 256 I CB 1.399 39.083 38.000 -0.528 0.000 1.366 256 I HN -0.007 nan 8.210 nan 0.000 0.466 257 D N 6.696 127.095 120.400 -0.002 0.000 2.368 257 D HA -0.010 4.647 4.640 0.029 0.000 0.268 257 D C 1.082 177.373 176.300 -0.015 0.000 1.298 257 D CA 0.088 54.084 54.000 -0.007 0.000 0.938 257 D CB 0.798 41.590 40.800 -0.014 0.000 1.101 257 D HN 0.326 nan 8.370 nan 0.000 0.509 258 R N 3.438 123.917 120.500 -0.035 0.000 2.280 258 R HA -0.012 4.345 4.340 0.029 0.000 0.207 258 R C 1.271 177.551 176.300 -0.033 0.000 1.043 258 R CA 0.462 56.548 56.100 -0.023 0.000 1.006 258 R CB 0.112 30.402 30.300 -0.017 0.000 0.885 258 R HN 0.444 nan 8.270 nan 0.000 0.467 259 K N -0.031 120.329 120.400 -0.067 0.000 2.244 259 K HA 0.077 4.414 4.320 0.029 0.000 0.200 259 K C 1.944 178.438 176.600 -0.176 0.000 1.052 259 K CA 0.250 56.491 56.287 -0.077 0.000 0.980 259 K CB 0.092 32.558 32.500 -0.057 0.000 0.838 259 K HN 0.051 nan 8.250 nan 0.000 0.481 260 R N 0.455 120.806 120.500 -0.248 0.000 2.090 260 R HA -0.047 4.311 4.340 0.029 0.000 0.228 260 R C 0.411 176.286 176.300 -0.708 0.000 1.110 260 R CA 1.103 56.935 56.100 -0.446 0.000 0.973 260 R CB 0.287 30.290 30.300 -0.494 0.000 0.869 260 R HN 0.206 nan 8.270 nan 0.000 0.440 261 H N -1.347 117.572 119.070 -0.252 0.000 2.812 261 H HA 0.332 4.907 4.556 0.033 0.000 0.355 261 H C -0.683 174.410 175.328 -0.391 0.000 1.207 261 H CA -0.678 55.194 56.048 -0.292 0.000 1.217 261 H CB 1.311 31.146 29.762 0.122 0.000 1.874 261 H HN 0.188 nan 8.280 nan 0.000 0.581 262 H N 0.743 119.972 119.070 0.265 0.000 2.638 262 H HA 0.267 4.840 4.556 0.027 0.000 0.317 262 H C -0.575 174.844 175.328 0.152 0.000 1.006 262 H CA -0.487 55.643 56.048 0.137 0.000 1.222 262 H CB 1.303 31.103 29.762 0.064 0.000 1.419 262 H HN 0.120 nan 8.280 nan 0.000 0.489 263 V N 5.891 125.918 119.914 0.189 0.000 2.350 263 V HA 0.235 4.373 4.120 0.029 0.000 0.276 263 V C 0.374 176.496 176.094 0.047 0.000 1.028 263 V CA -0.526 61.849 62.300 0.125 0.000 0.860 263 V CB 1.165 33.018 31.823 0.050 0.000 0.990 263 V HN 0.505 nan 8.190 nan 0.000 0.453 264 L N 5.647 126.856 121.223 -0.022 0.000 2.322 264 L HA 0.635 4.993 4.340 0.029 0.000 0.281 264 L C -0.314 176.570 176.870 0.023 0.000 1.014 264 L CA -0.469 54.281 54.840 -0.150 0.000 0.815 264 L CB 1.690 43.392 42.059 -0.595 0.000 1.247 264 L HN 0.601 nan 8.230 nan 0.000 0.421 265 Q N 2.040 121.937 119.800 0.161 0.000 2.337 265 Q HA 0.649 5.007 4.340 0.029 0.000 0.270 265 Q C -0.836 175.331 176.000 0.280 0.000 1.043 265 Q CA -0.475 55.480 55.803 0.253 0.000 0.794 265 Q CB 3.209 32.026 28.738 0.132 0.000 1.281 265 Q HN 0.602 nan 8.270 nan 0.000 0.446 266 T N -0.158 114.570 114.554 0.290 0.000 2.762 266 T HA 0.691 5.058 4.350 0.029 0.000 0.301 266 T C -1.314 173.424 174.700 0.064 0.000 1.299 266 T CA -0.232 61.903 62.100 0.058 0.000 1.005 266 T CB 1.380 70.089 68.868 -0.265 0.000 1.377 266 T HN 0.670 nan 8.240 nan 0.000 0.504 267 A N 1.760 124.563 122.820 -0.029 0.000 2.466 267 A HA 0.336 4.674 4.320 0.029 0.000 0.238 267 A C 0.330 177.902 177.584 -0.022 0.000 1.074 267 A CA -0.059 51.966 52.037 -0.020 0.000 0.774 267 A CB -0.269 18.660 19.000 -0.118 0.000 1.015 267 A HN 0.870 nan 8.150 nan 0.000 0.498 268 H N 2.927 121.965 119.070 -0.053 0.000 2.928 268 H HA 0.070 4.644 4.556 0.030 0.000 0.338 268 H C -1.575 173.513 175.328 -0.399 0.000 1.047 268 H CA -0.837 55.165 56.048 -0.077 0.000 1.435 268 H CB 1.145 30.941 29.762 0.058 0.000 1.428 268 H HN 0.355 nan 8.280 nan 0.000 0.590 269 P HA -0.083 nan 4.420 nan 0.000 0.242 269 P C 0.531 177.505 177.300 -0.544 0.000 1.197 269 P CA 0.203 62.503 63.100 -1.332 0.000 0.765 269 P CB 0.049 30.560 31.700 -1.982 0.000 0.936 270 S N 1.483 117.181 115.700 -0.003 0.000 2.558 270 S HA 0.044 4.531 4.470 0.029 0.000 0.291 270 S C -1.203 173.397 174.600 -0.001 0.000 1.306 270 S CA -0.823 57.449 58.200 0.119 0.000 1.056 270 S CB 0.097 63.452 63.200 0.258 0.000 0.836 270 S HN -0.059 nan 8.310 nan 0.000 0.504 271 P HA -0.115 nan 4.420 nan 0.000 0.218 271 P C 1.176 178.544 177.300 0.114 0.000 1.146 271 P CA 1.192 64.324 63.100 0.054 0.000 0.813 271 P CB -0.015 31.724 31.700 0.066 0.000 0.778 272 L N -1.290 119.999 121.223 0.110 0.000 2.275 272 L HA -0.114 4.243 4.340 0.029 0.000 0.215 272 L C 1.906 178.908 176.870 0.220 0.000 1.119 272 L CA 1.892 56.821 54.840 0.148 0.000 0.790 272 L CB -0.659 41.460 42.059 0.100 0.000 0.919 272 L HN 0.169 nan 8.230 nan 0.000 0.443 273 S N -3.507 112.261 115.700 0.114 0.000 2.651 273 S HA 0.021 4.508 4.470 0.029 0.000 0.259 273 S C 1.468 175.949 174.600 -0.200 0.000 1.073 273 S CA 0.163 58.337 58.200 -0.044 0.000 1.090 273 S CB 0.091 63.280 63.200 -0.018 0.000 1.042 273 S HN 0.029 nan 8.310 nan 0.000 0.581 274 V N 2.950 122.775 119.914 -0.148 0.000 2.380 274 V HA -0.232 3.906 4.120 0.029 0.000 0.251 274 V C 2.225 178.167 176.094 -0.254 0.000 1.063 274 V CA 2.454 64.537 62.300 -0.362 0.000 1.055 274 V CB -0.933 30.503 31.823 -0.645 0.000 0.657 274 V HN 0.821 nan 8.190 nan 0.000 0.455 275 Y N 0.497 120.747 120.300 -0.084 0.000 2.639 275 Y HA 0.038 4.605 4.550 0.029 0.000 0.297 275 Y C 2.032 177.949 175.900 0.028 0.000 1.151 275 Y CA 0.776 58.905 58.100 0.049 0.000 1.335 275 Y CB -0.636 37.872 38.460 0.080 0.000 0.994 275 Y HN 0.155 nan 8.280 nan 0.000 0.548 276 R N 0.773 120.894 120.500 -0.632 0.000 2.449 276 R HA 0.297 4.655 4.340 0.029 0.000 0.262 276 R C 1.000 177.172 176.300 -0.213 0.000 1.006 276 R CA 0.535 56.347 56.100 -0.479 0.000 1.104 276 R CB 0.105 30.080 30.300 -0.541 0.000 1.206 276 R HN 0.706 nan 8.270 nan 0.000 0.538 277 G N -0.210 108.505 108.800 -0.142 0.000 2.624 277 G HA2 -0.286 3.691 3.960 0.029 0.000 0.190 277 G HA3 -0.286 3.691 3.960 0.029 0.000 0.190 277 G C 0.501 175.296 174.900 -0.175 0.000 1.008 277 G CA -0.358 44.673 45.100 -0.116 0.000 0.731 277 G HN 0.311 nan 8.290 nan 0.000 0.478 278 F N 1.642 121.368 119.950 -0.374 0.000 2.069 278 F HA 0.342 4.883 4.527 0.024 0.000 0.298 278 F C 1.211 176.784 175.800 -0.377 0.000 1.113 278 F CA 0.953 58.625 58.000 -0.547 0.000 1.214 278 F CB -0.137 38.422 39.000 -0.736 0.000 0.978 278 F HN 0.086 nan 8.300 nan 0.000 0.474 279 F N 1.019 120.955 119.950 -0.024 0.000 2.557 279 F HA 0.267 4.812 4.527 0.029 0.000 0.384 279 F C 1.367 177.078 175.800 -0.149 0.000 1.057 279 F CA 0.371 58.333 58.000 -0.064 0.000 1.169 279 F CB 0.075 39.094 39.000 0.033 0.000 1.070 279 F HN 0.327 nan 8.300 nan 0.000 0.554 280 G N 1.461 110.262 108.800 0.001 0.000 2.175 280 G HA2 -0.360 3.617 3.960 0.029 0.000 0.244 280 G HA3 -0.360 3.617 3.960 0.029 0.000 0.244 280 G C 1.017 175.819 174.900 -0.163 0.000 0.982 280 G CA 0.088 45.148 45.100 -0.066 0.000 0.641 280 G HN 0.928 nan 8.290 nan 0.000 0.527 281 C N -0.159 118.933 119.300 -0.347 0.000 2.446 281 C HA 0.378 4.856 4.460 0.029 0.000 0.279 281 C C 1.912 176.745 174.990 -0.262 0.000 1.366 281 C CA 1.022 59.785 59.018 -0.425 0.000 1.763 281 C CB -0.826 26.350 27.740 -0.940 0.000 1.929 281 C HN 0.789 nan 8.230 nan 0.000 0.509 282 R N -0.318 120.017 120.500 -0.275 0.000 3.627 282 R HA -0.212 4.146 4.340 0.029 0.000 0.281 282 R C 0.442 176.672 176.300 -0.118 0.000 1.140 282 R CA 0.882 56.897 56.100 -0.141 0.000 0.761 282 R CB -2.458 27.805 30.300 -0.063 0.000 1.181 282 R HN 0.684 nan 8.270 nan 0.000 0.472 283 H N -0.581 118.184 119.070 -0.508 0.000 2.421 283 H HA -0.075 4.497 4.556 0.025 0.000 0.298 283 H C 1.677 176.690 175.328 -0.526 0.000 1.087 283 H CA 1.846 57.576 56.048 -0.531 0.000 1.330 283 H CB -0.181 29.194 29.762 -0.644 0.000 1.388 283 H HN 0.360 nan 8.280 nan 0.000 0.526 284 F N 0.124 119.920 119.950 -0.257 0.000 2.128 284 F HA -0.144 4.393 4.527 0.017 0.000 0.295 284 F C 2.773 178.526 175.800 -0.079 0.000 1.100 284 F CA 1.042 58.728 58.000 -0.523 0.000 1.260 284 F CB -0.544 37.724 39.000 -1.220 0.000 1.009 284 F HN 0.131 nan 8.300 nan 0.000 0.476 285 S N 0.344 116.101 115.700 0.095 0.000 2.387 285 S HA -0.147 4.341 4.470 0.029 0.000 0.226 285 S C 1.825 176.472 174.600 0.078 0.000 1.026 285 S CA 0.846 59.114 58.200 0.115 0.000 0.972 285 S CB -0.539 62.700 63.200 0.066 0.000 0.814 285 S HN 0.336 nan 8.310 nan 0.000 0.477 286 K N 0.847 121.260 120.400 0.021 0.000 2.057 286 K HA -0.040 4.297 4.320 0.029 0.000 0.207 286 K C 2.387 178.982 176.600 -0.009 0.000 1.049 286 K CA 1.696 57.973 56.287 -0.015 0.000 0.931 286 K CB -0.659 31.807 32.500 -0.056 0.000 0.714 286 K HN 0.387 nan 8.250 nan 0.000 0.440 287 T N 1.491 116.063 114.554 0.030 0.000 2.652 287 T HA -0.134 4.234 4.350 0.029 0.000 0.267 287 T C 1.575 176.329 174.700 0.090 0.000 1.039 287 T CA 1.594 63.739 62.100 0.076 0.000 1.153 287 T CB -0.302 68.694 68.868 0.213 0.000 0.863 287 T HN 0.202 nan 8.240 nan 0.000 0.428 288 N N 0.930 119.725 118.700 0.158 0.000 2.166 288 N HA -0.062 4.695 4.740 0.029 0.000 0.186 288 N C 1.897 177.435 175.510 0.047 0.000 1.019 288 N CA 0.928 54.041 53.050 0.106 0.000 0.856 288 N CB -0.294 38.288 38.487 0.159 0.000 0.993 288 N HN 0.572 nan 8.380 nan 0.000 0.426 289 E N 0.520 120.740 120.200 0.033 0.000 2.058 289 E HA -0.123 4.244 4.350 0.029 0.000 0.194 289 E C 1.996 178.573 176.600 -0.039 0.000 0.997 289 E CA 0.803 57.201 56.400 -0.003 0.000 0.801 289 E CB -0.150 29.542 29.700 -0.013 0.000 0.746 289 E HN 0.287 nan 8.360 nan 0.000 0.450 290 L N 0.527 121.707 121.223 -0.070 0.000 2.046 290 L HA -0.200 4.158 4.340 0.029 0.000 0.208 290 L C 2.445 179.279 176.870 -0.060 0.000 1.077 290 L CA 0.893 55.648 54.840 -0.142 0.000 0.747 290 L CB -0.339 41.578 42.059 -0.237 0.000 0.896 290 L HN 0.162 nan 8.230 nan 0.000 0.432 291 L N -0.914 120.301 121.223 -0.013 0.000 2.027 291 L HA -0.225 4.132 4.340 0.029 0.000 0.206 291 L C 2.720 179.592 176.870 0.003 0.000 1.074 291 L CA 1.335 56.179 54.840 0.008 0.000 0.745 291 L CB -0.507 41.554 42.059 0.004 0.000 0.898 291 L HN 0.334 nan 8.230 nan 0.000 0.433 292 Q N -0.141 119.659 119.800 -0.000 0.000 2.119 292 Q HA -0.210 4.147 4.340 0.029 0.000 0.201 292 Q C 2.218 178.217 176.000 -0.002 0.000 0.972 292 Q CA 1.223 57.027 55.803 0.001 0.000 0.847 292 Q CB -0.032 28.709 28.738 0.006 0.000 0.903 292 Q HN 0.418 nan 8.270 nan 0.000 0.433 293 K N 0.529 120.922 120.400 -0.012 0.000 2.103 293 K HA -0.115 4.223 4.320 0.029 0.000 0.207 293 K C 2.126 178.726 176.600 -0.001 0.000 1.048 293 K CA 1.569 57.848 56.287 -0.014 0.000 0.930 293 K CB -0.062 32.417 32.500 -0.036 0.000 0.716 293 K HN 0.172 nan 8.250 nan 0.000 0.444 294 S N -0.760 114.945 115.700 0.008 0.000 2.603 294 S HA 0.088 4.576 4.470 0.029 0.000 0.220 294 S C 1.213 175.823 174.600 0.016 0.000 0.967 294 S CA 0.428 58.642 58.200 0.024 0.000 0.920 294 S CB 0.288 63.520 63.200 0.052 0.000 0.773 294 S HN 0.446 nan 8.310 nan 0.000 0.529 295 G N 0.884 109.690 108.800 0.009 0.000 2.148 295 G HA2 -0.257 3.720 3.960 0.029 0.000 0.254 295 G HA3 -0.257 3.720 3.960 0.029 0.000 0.254 295 G C -0.096 174.808 174.900 0.007 0.000 0.981 295 G CA 0.253 45.358 45.100 0.007 0.000 0.670 295 G HN 0.597 nan 8.290 nan 0.000 0.528 296 K N 0.018 120.423 120.400 0.008 0.000 2.087 296 K HA 0.458 4.795 4.320 0.029 0.000 0.255 296 K C 0.509 177.108 176.600 -0.002 0.000 0.988 296 K CA -0.769 55.521 56.287 0.005 0.000 0.915 296 K CB 1.300 33.805 32.500 0.008 0.000 1.043 296 K HN 0.142 nan 8.250 nan 0.000 0.457 297 K N 3.326 123.722 120.400 -0.007 0.000 2.412 297 K HA 0.091 4.428 4.320 0.029 0.000 0.281 297 K C -2.097 174.482 176.600 -0.034 0.000 1.027 297 K CA -1.380 54.898 56.287 -0.015 0.000 0.989 297 K CB 0.438 32.929 32.500 -0.013 0.000 0.935 297 K HN 0.287 nan 8.250 nan 0.000 0.475 298 P HA 0.015 nan 4.420 nan 0.000 0.272 298 P C -0.314 176.893 177.300 -0.155 0.000 1.240 298 P CA -0.321 62.738 63.100 -0.067 0.000 0.791 298 P CB 0.486 32.169 31.700 -0.027 0.000 0.978 299 I N 1.443 121.829 120.570 -0.308 0.000 2.441 299 I HA 0.076 4.264 4.170 0.029 0.000 0.287 299 I C 0.840 176.615 176.117 -0.570 0.000 1.049 299 I CA -0.022 60.924 61.300 -0.591 0.000 1.381 299 I CB -0.479 36.777 38.000 -1.239 0.000 1.409 299 I HN 0.317 nan 8.210 nan 0.000 0.523 300 D N 6.056 126.261 120.400 -0.324 0.000 2.422 300 D HA 0.071 4.729 4.640 0.029 0.000 0.227 300 D C 0.711 176.988 176.300 -0.037 0.000 1.190 300 D CA -0.249 53.683 54.000 -0.112 0.000 0.905 300 D CB 0.269 41.077 40.800 0.013 0.000 1.034 300 D HN 0.383 nan 8.370 nan 0.000 0.507 301 W N 2.937 124.314 121.300 0.129 0.000 2.525 301 W HA -0.008 4.655 4.660 0.005 0.000 0.259 301 W C 1.947 178.843 176.519 0.627 0.000 1.253 301 W CA -0.014 57.438 57.345 0.179 0.000 1.262 301 W CB 0.207 29.593 29.460 -0.122 0.000 1.122 301 W HN 0.332 nan 8.180 nan 0.000 0.607 302 K N 0.497 121.267 120.400 0.617 0.000 2.366 302 K HA -0.081 4.256 4.320 0.029 0.000 0.198 302 K C 0.645 177.424 176.600 0.299 0.000 1.044 302 K CA 0.487 57.025 56.287 0.418 0.000 0.973 302 K CB -0.104 32.525 32.500 0.215 0.000 0.767 302 K HN 0.080 nan 8.250 nan 0.000 0.475 303 E N 2.178 122.569 120.200 0.319 0.000 1.791 303 E HA 0.111 4.478 4.350 0.029 0.000 0.263 303 E C -0.871 175.882 176.600 0.256 0.000 1.213 303 E CA -0.103 56.434 56.400 0.227 0.000 0.991 303 E CB -0.096 29.706 29.700 0.170 0.000 1.068 303 E HN 0.112 nan 8.360 nan 0.000 0.417 304 L N 0.000 121.337 121.223 0.190 0.000 2.949 304 L HA 0.000 4.358 4.340 0.029 0.000 0.249 304 L CA 0.000 54.936 54.840 0.160 0.000 0.813 304 L CB 0.000 42.115 42.059 0.093 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502