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 2qjy_1_I DATA FIRST_RESID 9 DATA SEQUENCE GTRRDFLYYA TAGAGAVATG AAVWPLINQM NPSADVQALA SIFVDVSSVE DATA SEQUENCE PGVQLTVKFL GKPIFIRRRT EADIELGRSV QLGQLVDTNA RNANIDAGAE DATA SEQUENCE ATDQNRTLDE AGEWLVMWGV CTHLGcSPIG GVSGDFGGWF CPcHGSHYDS DATA SEQUENCE AGRIRKGPAP ENLPIPLAKF IDETTIQLG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 9 G C 0.000 174.877 174.900 -0.038 0.000 0.946 9 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 10 T N 1.745 116.283 114.554 -0.028 0.000 3.278 10 T HA 0.204 4.553 4.350 -0.001 0.000 0.251 10 T C 1.909 176.621 174.700 0.021 0.000 1.039 10 T CA 0.226 62.319 62.100 -0.010 0.000 0.935 10 T CB -0.010 68.851 68.868 -0.012 0.000 1.034 10 T HN 0.351 nan 8.240 nan 0.000 0.575 11 R N 1.441 121.937 120.500 -0.007 0.000 2.066 11 R HA 0.078 4.417 4.340 -0.001 0.000 0.224 11 R C 2.557 178.870 176.300 0.021 0.000 1.122 11 R CA 0.672 56.782 56.100 0.017 0.000 0.974 11 R CB -0.149 30.145 30.300 -0.011 0.000 0.871 11 R HN 0.384 nan 8.270 nan 0.000 0.435 12 R N 0.647 121.088 120.500 -0.098 0.000 2.161 12 R HA 0.050 4.390 4.340 -0.001 0.000 0.213 12 R C 1.075 177.069 176.300 -0.511 0.000 1.055 12 R CA 1.486 57.403 56.100 -0.306 0.000 0.996 12 R CB -0.225 29.879 30.300 -0.325 0.000 0.901 12 R HN 0.072 nan 8.270 nan 0.000 0.456 13 D N 0.563 120.814 120.400 -0.248 0.000 2.149 13 D HA -0.130 4.510 4.640 -0.001 0.000 0.201 13 D C 1.497 177.798 176.300 0.002 0.000 0.972 13 D CA 0.738 54.648 54.000 -0.149 0.000 0.835 13 D CB -0.039 40.731 40.800 -0.050 0.000 0.966 13 D HN 0.220 nan 8.370 nan 0.000 0.476 14 F N 0.483 120.401 119.950 -0.053 0.000 2.146 14 F HA -0.080 4.446 4.527 -0.001 0.000 0.298 14 F C 1.834 177.716 175.800 0.137 0.000 1.096 14 F CA 0.793 58.813 58.000 0.033 0.000 1.275 14 F CB -0.449 38.543 39.000 -0.014 0.000 1.008 14 F HN 0.027 nan 8.300 nan 0.000 0.480 15 L N 0.071 121.274 121.223 -0.034 0.000 1.970 15 L HA -0.263 4.076 4.340 -0.001 0.000 0.212 15 L C 2.287 179.188 176.870 0.052 0.000 1.071 15 L CA 1.975 56.797 54.840 -0.030 0.000 0.751 15 L CB -1.521 40.600 42.059 0.103 0.000 0.889 15 L HN 0.190 nan 8.230 nan 0.000 0.432 16 Y N -1.269 118.999 120.300 -0.053 0.000 2.241 16 Y HA -0.298 4.252 4.550 -0.001 0.000 0.286 16 Y C 2.586 178.438 175.900 -0.079 0.000 1.166 16 Y CA 1.287 59.359 58.100 -0.047 0.000 1.203 16 Y CB -1.520 36.939 38.460 -0.002 0.000 0.977 16 Y HN 0.424 nan 8.280 nan 0.000 0.529 17 Y N 0.195 120.458 120.300 -0.062 0.000 2.153 17 Y HA -0.046 4.504 4.550 -0.000 0.000 0.289 17 Y C 2.492 178.239 175.900 -0.254 0.000 1.127 17 Y CA 1.545 59.553 58.100 -0.153 0.000 1.131 17 Y CB -0.562 37.784 38.460 -0.190 0.000 0.995 17 Y HN -0.021 nan 8.280 nan 0.000 0.505 18 A N -0.684 121.898 122.820 -0.397 0.000 1.972 18 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 18 A C 2.182 179.615 177.584 -0.250 0.000 1.169 18 A CA 2.131 53.916 52.037 -0.419 0.000 0.635 18 A CB -1.288 17.346 19.000 -0.609 0.000 0.810 18 A HN 0.532 nan 8.150 nan 0.000 0.446 19 T N 0.152 114.600 114.554 -0.177 0.000 2.639 19 T HA -0.007 4.342 4.350 -0.001 0.000 0.261 19 T C 2.301 176.919 174.700 -0.137 0.000 1.053 19 T CA 1.763 63.798 62.100 -0.108 0.000 1.158 19 T CB -0.560 68.276 68.868 -0.054 0.000 0.863 19 T HN 0.602 nan 8.240 nan 0.000 0.413 20 A N 1.233 123.957 122.820 -0.159 0.000 1.986 20 A HA -0.006 4.313 4.320 -0.001 0.000 0.220 20 A C 2.531 179.995 177.584 -0.200 0.000 1.171 20 A CA 2.120 54.059 52.037 -0.164 0.000 0.640 20 A CB -1.394 17.508 19.000 -0.163 0.000 0.811 20 A HN 0.544 nan 8.150 nan 0.000 0.451 21 G N -0.628 107.996 108.800 -0.293 0.000 2.421 21 G HA2 0.002 3.962 3.960 -0.001 0.000 0.216 21 G HA3 0.002 3.962 3.960 -0.001 0.000 0.216 21 G C 1.768 176.578 174.900 -0.151 0.000 1.171 21 G CA 1.414 46.350 45.100 -0.275 0.000 0.775 21 G HN 0.833 nan 8.290 nan 0.000 0.543 22 A N 0.901 123.648 122.820 -0.122 0.000 1.933 22 A HA 0.150 4.470 4.320 -0.001 0.000 0.218 22 A C 2.672 180.219 177.584 -0.062 0.000 1.175 22 A CA 2.123 54.118 52.037 -0.071 0.000 0.628 22 A CB -1.118 17.850 19.000 -0.054 0.000 0.814 22 A HN 0.541 nan 8.150 nan 0.000 0.444 23 G N -0.269 108.487 108.800 -0.074 0.000 2.545 23 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.217 23 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.217 23 G C 1.848 176.717 174.900 -0.052 0.000 1.218 23 G CA 1.948 47.013 45.100 -0.059 0.000 0.787 23 G HN 0.928 nan 8.290 nan 0.000 0.571 24 A N -0.177 122.603 122.820 -0.067 0.000 1.915 24 A HA -0.109 4.211 4.320 -0.001 0.000 0.220 24 A C 2.651 180.212 177.584 -0.037 0.000 1.198 24 A CA 2.491 54.496 52.037 -0.054 0.000 0.647 24 A CB -0.926 18.030 19.000 -0.072 0.000 0.825 24 A HN 0.382 nan 8.150 nan 0.000 0.456 25 V N -0.491 119.398 119.914 -0.041 0.000 2.295 25 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 25 V C 3.067 179.156 176.094 -0.009 0.000 1.049 25 V CA 2.091 64.376 62.300 -0.024 0.000 1.024 25 V CB -1.267 30.540 31.823 -0.026 0.000 0.648 25 V HN 0.675 nan 8.190 nan 0.000 0.447 26 A N -0.421 122.392 122.820 -0.013 0.000 1.902 26 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 26 A C 2.397 179.984 177.584 0.005 0.000 1.181 26 A CA 2.573 54.608 52.037 -0.003 0.000 0.623 26 A CB -1.052 17.942 19.000 -0.010 0.000 0.818 26 A HN 0.507 nan 8.150 nan 0.000 0.443 27 T N -0.173 114.379 114.554 -0.003 0.000 2.652 27 T HA -0.097 4.252 4.350 -0.001 0.000 0.267 27 T C 1.984 176.697 174.700 0.022 0.000 1.039 27 T CA 1.708 63.810 62.100 0.003 0.000 1.153 27 T CB -0.783 68.081 68.868 -0.007 0.000 0.863 27 T HN 0.603 nan 8.240 nan 0.000 0.428 28 G N 1.025 109.839 108.800 0.023 0.000 2.418 28 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.217 28 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.217 28 G C 1.828 176.781 174.900 0.088 0.000 1.158 28 G CA 0.904 46.033 45.100 0.049 0.000 0.771 28 G HN 0.597 nan 8.290 nan 0.000 0.545 29 A N 0.822 123.681 122.820 0.066 0.000 2.024 29 A HA 0.273 4.593 4.320 -0.001 0.000 0.220 29 A C 2.680 180.320 177.584 0.094 0.000 1.164 29 A CA 2.221 54.312 52.037 0.090 0.000 0.643 29 A CB -0.453 18.579 19.000 0.053 0.000 0.806 29 A HN 0.731 nan 8.150 nan 0.000 0.451 30 A N -1.035 121.822 122.820 0.061 0.000 1.943 30 A HA 0.214 4.534 4.320 -0.001 0.000 0.213 30 A C 2.145 179.752 177.584 0.039 0.000 1.181 30 A CA 1.218 53.278 52.037 0.037 0.000 0.653 30 A CB -0.547 18.464 19.000 0.017 0.000 0.833 30 A HN 0.291 nan 8.150 nan 0.000 0.451 31 V N -0.875 119.078 119.914 0.065 0.000 2.307 31 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 31 V C 2.210 178.368 176.094 0.108 0.000 1.045 31 V CA 1.645 63.986 62.300 0.068 0.000 1.024 31 V CB -0.945 30.923 31.823 0.075 0.000 0.651 31 V HN 0.845 nan 8.190 nan 0.000 0.449 32 W N 2.800 124.091 121.300 -0.015 0.000 2.302 32 W HA -0.186 4.473 4.660 -0.000 0.000 0.320 32 W C -0.453 176.057 176.519 -0.014 0.000 1.241 32 W CA 2.224 59.561 57.345 -0.015 0.000 1.264 32 W CB -1.467 27.985 29.460 -0.014 0.000 1.154 32 W HN 0.316 nan 8.180 nan 0.000 0.483 33 P HA -0.184 nan 4.420 nan 0.000 0.222 33 P C 1.861 178.960 177.300 -0.335 0.000 1.147 33 P CA 1.524 64.356 63.100 -0.447 0.000 0.790 33 P CB -0.450 31.133 31.700 -0.195 0.000 0.780 34 L N -1.314 119.786 121.223 -0.206 0.000 2.217 34 L HA -0.063 4.277 4.340 -0.001 0.000 0.211 34 L C 2.628 179.391 176.870 -0.178 0.000 1.107 34 L CA 1.001 55.753 54.840 -0.147 0.000 0.783 34 L CB -0.487 41.526 42.059 -0.077 0.000 0.919 34 L HN -0.094 nan 8.230 nan 0.000 0.442 35 I N -0.662 119.762 120.570 -0.244 0.000 2.385 35 I HA -0.220 3.950 4.170 -0.001 0.000 0.244 35 I C 2.240 178.119 176.117 -0.397 0.000 1.089 35 I CA 0.936 62.095 61.300 -0.235 0.000 1.410 35 I CB -0.257 37.678 38.000 -0.108 0.000 1.117 35 I HN 0.299 nan 8.210 nan 0.000 0.429 36 N N 1.069 119.290 118.700 -0.797 0.000 2.443 36 N HA -0.232 4.508 4.740 -0.001 0.000 0.184 36 N C 1.745 177.016 175.510 -0.398 0.000 1.037 36 N CA 0.851 53.425 53.050 -0.793 0.000 0.896 36 N CB 0.204 37.892 38.487 -1.332 0.000 0.959 36 N HN 0.429 nan 8.380 nan 0.000 0.442 37 Q N -0.049 119.563 119.800 -0.313 0.000 2.291 37 Q HA -0.052 4.287 4.340 -0.001 0.000 0.205 37 Q C 1.597 177.512 176.000 -0.143 0.000 0.970 37 Q CA 1.216 56.904 55.803 -0.192 0.000 0.876 37 Q CB -0.337 28.308 28.738 -0.154 0.000 0.935 37 Q HN 0.374 nan 8.270 nan 0.000 0.455 38 M N 0.241 119.752 119.600 -0.148 0.000 2.558 38 M HA 0.079 4.559 4.480 -0.001 0.000 0.255 38 M C -0.248 175.999 176.300 -0.087 0.000 1.113 38 M CA 0.109 55.348 55.300 -0.101 0.000 1.097 38 M CB 0.110 32.657 32.600 -0.088 0.000 1.426 38 M HN 0.270 nan 8.290 nan 0.000 0.488 39 N N 0.420 119.058 118.700 -0.103 0.000 2.444 39 N HA 0.135 4.874 4.740 -0.001 0.000 0.255 39 N C -2.416 173.060 175.510 -0.056 0.000 1.255 39 N CA -1.240 51.771 53.050 -0.066 0.000 0.933 39 N CB 0.308 38.764 38.487 -0.052 0.000 1.143 39 N HN -0.122 nan 8.380 nan 0.000 0.453 40 P HA -0.079 nan 4.420 nan 0.000 0.259 40 P C -0.670 176.608 177.300 -0.037 0.000 1.163 40 P CA 0.244 63.321 63.100 -0.039 0.000 0.760 40 P CB 0.317 31.997 31.700 -0.034 0.000 0.762 41 S N 2.360 118.037 115.700 -0.037 0.000 2.632 41 S HA 0.465 4.935 4.470 -0.001 0.000 0.267 41 S C 1.524 176.109 174.600 -0.025 0.000 1.276 41 S CA -0.180 58.000 58.200 -0.034 0.000 0.998 41 S CB 1.049 64.228 63.200 -0.035 0.000 0.953 41 S HN 0.456 nan 8.310 nan 0.000 0.547 42 A N 1.289 124.096 122.820 -0.021 0.000 1.986 42 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 42 A C 1.879 179.455 177.584 -0.013 0.000 1.171 42 A CA 1.861 53.889 52.037 -0.014 0.000 0.640 42 A CB -1.173 17.821 19.000 -0.011 0.000 0.811 42 A HN 0.985 nan 8.150 nan 0.000 0.451 43 D N -0.013 120.378 120.400 -0.015 0.000 2.264 43 D HA -0.086 4.554 4.640 -0.001 0.000 0.208 43 D C 1.731 178.022 176.300 -0.015 0.000 0.966 43 D CA 1.373 55.365 54.000 -0.012 0.000 0.864 43 D CB -0.716 40.077 40.800 -0.012 0.000 0.933 43 D HN 0.303 nan 8.370 nan 0.000 0.499 44 V N 1.272 121.174 119.914 -0.021 0.000 2.270 44 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 44 V C 2.369 178.447 176.094 -0.028 0.000 1.043 44 V CA 1.724 64.008 62.300 -0.026 0.000 1.014 44 V CB -0.969 30.834 31.823 -0.034 0.000 0.645 44 V HN 0.158 nan 8.190 nan 0.000 0.447 45 Q N 0.752 120.537 119.800 -0.025 0.000 2.615 45 Q HA 0.035 4.375 4.340 -0.001 0.000 0.220 45 Q C 1.209 177.200 176.000 -0.015 0.000 0.981 45 Q CA 0.710 56.499 55.803 -0.023 0.000 0.939 45 Q CB -0.408 28.319 28.738 -0.018 0.000 0.982 45 Q HN 0.624 nan 8.270 nan 0.000 0.550 46 A N 1.353 124.168 122.820 -0.009 0.000 3.118 46 A HA 0.272 4.592 4.320 -0.001 0.000 0.256 46 A C -0.118 177.469 177.584 0.005 0.000 1.667 46 A CA -0.570 51.468 52.037 0.003 0.000 1.338 46 A CB -0.895 18.110 19.000 0.008 0.000 1.127 46 A HN 0.331 nan 8.150 nan 0.000 0.634 47 L N 0.144 121.364 121.223 -0.006 0.000 2.600 47 L HA 0.494 4.834 4.340 -0.001 0.000 0.278 47 L C 0.854 177.748 176.870 0.039 0.000 1.139 47 L CA 0.131 54.962 54.840 -0.015 0.000 0.933 47 L CB -1.054 40.975 42.059 -0.049 0.000 1.266 47 L HN 0.370 nan 8.230 nan 0.000 0.471 48 A N 3.024 125.891 122.820 0.078 0.000 2.372 48 A HA 0.817 5.137 4.320 -0.001 0.000 0.271 48 A C 0.453 178.177 177.584 0.234 0.000 1.470 48 A CA -0.339 51.779 52.037 0.135 0.000 0.827 48 A CB 0.294 19.375 19.000 0.136 0.000 1.405 48 A HN 0.694 nan 8.150 nan 0.000 0.536 49 S N -1.285 114.521 115.700 0.176 0.000 2.569 49 S HA 0.652 5.122 4.470 -0.001 0.000 0.280 49 S C -0.602 173.939 174.600 -0.099 0.000 1.111 49 S CA -0.162 58.060 58.200 0.037 0.000 0.887 49 S CB 1.388 64.538 63.200 -0.083 0.000 1.095 49 S HN 0.931 nan 8.310 nan 0.000 0.476 50 I N -1.620 118.693 120.570 -0.429 0.000 3.145 50 I HA 0.803 4.973 4.170 -0.001 0.000 0.313 50 I C -1.826 173.874 176.117 -0.694 0.000 1.122 50 I CA -1.160 59.937 61.300 -0.339 0.000 0.987 50 I CB 1.675 39.549 38.000 -0.209 0.000 1.236 50 I HN 0.456 nan 8.210 nan 0.000 0.453 51 F N 2.379 122.228 119.950 -0.169 0.000 2.495 51 F HA 0.695 5.221 4.527 -0.001 0.000 0.327 51 F C -0.318 175.379 175.800 -0.171 0.000 1.103 51 F CA -0.905 56.989 58.000 -0.177 0.000 0.949 51 F CB 2.187 41.112 39.000 -0.126 0.000 1.142 51 F HN 0.116 nan 8.300 nan 0.000 0.457 52 V N 1.689 121.547 119.914 -0.093 0.000 2.444 52 V HA 0.249 4.369 4.120 -0.001 0.000 0.294 52 V C -0.778 175.258 176.094 -0.097 0.000 1.022 52 V CA -0.878 61.358 62.300 -0.106 0.000 0.850 52 V CB 1.675 33.389 31.823 -0.182 0.000 0.992 52 V HN 0.684 nan 8.190 nan 0.000 0.426 53 D N 3.322 123.695 120.400 -0.045 0.000 2.351 53 D HA 0.251 4.891 4.640 -0.001 0.000 0.251 53 D C 0.057 176.332 176.300 -0.042 0.000 1.137 53 D CA 0.233 54.211 54.000 -0.037 0.000 0.879 53 D CB 1.850 42.646 40.800 -0.008 0.000 1.181 53 D HN 0.271 nan 8.370 nan 0.000 0.448 54 V N 3.329 123.209 119.914 -0.057 0.000 3.070 54 V HA 0.034 4.153 4.120 -0.001 0.000 0.345 54 V C 1.337 177.486 176.094 0.092 0.000 1.403 54 V CA 0.704 62.996 62.300 -0.013 0.000 1.155 54 V CB -0.168 31.537 31.823 -0.197 0.000 1.140 54 V HN 0.714 nan 8.190 nan 0.000 0.505 55 S N -0.090 115.653 115.700 0.072 0.000 2.453 55 S HA -0.097 4.373 4.470 -0.001 0.000 0.231 55 S C 1.704 176.370 174.600 0.110 0.000 1.005 55 S CA 1.092 59.351 58.200 0.098 0.000 0.949 55 S CB -0.220 63.017 63.200 0.060 0.000 0.774 55 S HN 0.813 nan 8.310 nan 0.000 0.510 56 S N 0.596 116.355 115.700 0.098 0.000 2.597 56 S HA 0.324 4.794 4.470 -0.001 0.000 0.224 56 S C 0.142 174.805 174.600 0.105 0.000 0.955 56 S CA -0.623 57.628 58.200 0.085 0.000 0.933 56 S CB -0.288 62.947 63.200 0.059 0.000 0.788 56 S HN 0.242 nan 8.310 nan 0.000 0.488 57 V N 2.769 122.784 119.914 0.169 0.000 2.348 57 V HA 0.434 4.554 4.120 -0.001 0.000 0.270 57 V C -0.251 175.924 176.094 0.134 0.000 1.037 57 V CA -0.628 61.780 62.300 0.180 0.000 0.872 57 V CB 0.426 32.437 31.823 0.313 0.000 1.002 57 V HN 0.274 nan 8.190 nan 0.000 0.464 58 E N 7.036 127.270 120.200 0.056 0.000 2.314 58 E HA 0.406 4.755 4.350 -0.001 0.000 0.262 58 E C -2.416 174.155 176.600 -0.048 0.000 1.093 58 E CA -2.013 54.394 56.400 0.011 0.000 0.908 58 E CB 0.256 29.959 29.700 0.005 0.000 1.091 58 E HN 0.410 nan 8.360 nan 0.000 0.425 59 P HA 0.105 nan 4.420 nan 0.000 0.271 59 P C 0.346 177.594 177.300 -0.086 0.000 1.216 59 P CA 0.294 63.318 63.100 -0.127 0.000 0.776 59 P CB 0.837 32.462 31.700 -0.124 0.000 0.881 60 G N 0.817 109.562 108.800 -0.091 0.000 2.175 60 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.244 60 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.244 60 G C -0.245 174.617 174.900 -0.063 0.000 0.982 60 G CA -0.167 44.888 45.100 -0.075 0.000 0.641 60 G HN 0.540 nan 8.290 nan 0.000 0.527 61 V N 1.084 120.968 119.914 -0.050 0.000 2.513 61 V HA 0.678 4.798 4.120 -0.001 0.000 0.299 61 V C 0.245 176.341 176.094 0.004 0.000 1.035 61 V CA -0.578 61.709 62.300 -0.022 0.000 0.889 61 V CB 1.858 33.681 31.823 0.000 0.000 0.988 61 V HN 0.441 nan 8.190 nan 0.000 0.440 62 Q N 3.215 123.018 119.800 0.004 0.000 2.312 62 Q HA 0.635 4.974 4.340 -0.001 0.000 0.263 62 Q C -1.827 174.189 176.000 0.026 0.000 0.995 62 Q CA -0.796 55.025 55.803 0.031 0.000 0.853 62 Q CB 2.072 30.805 28.738 -0.009 0.000 1.300 62 Q HN 0.647 nan 8.270 nan 0.000 0.448 63 L N 2.956 124.221 121.223 0.070 0.000 2.296 63 L HA 0.463 4.803 4.340 -0.001 0.000 0.286 63 L C -0.898 176.023 176.870 0.085 0.000 1.023 63 L CA 0.112 54.994 54.840 0.071 0.000 0.812 63 L CB 2.049 44.163 42.059 0.092 0.000 1.223 63 L HN 0.636 nan 8.230 nan 0.000 0.421 64 T N 3.762 118.363 114.554 0.079 0.000 2.770 64 T HA 0.661 5.011 4.350 -0.001 0.000 0.283 64 T C -0.596 174.177 174.700 0.122 0.000 0.988 64 T CA -0.418 61.775 62.100 0.154 0.000 0.957 64 T CB 1.453 70.409 68.868 0.147 0.000 0.930 64 T HN 0.250 nan 8.240 nan 0.000 0.443 65 V N 2.955 122.943 119.914 0.125 0.000 2.914 65 V HA 0.516 4.636 4.120 -0.001 0.000 0.314 65 V C -0.203 175.955 176.094 0.107 0.000 1.084 65 V CA -1.079 61.268 62.300 0.078 0.000 0.963 65 V CB 2.484 34.314 31.823 0.011 0.000 1.025 65 V HN 0.727 nan 8.190 nan 0.000 0.432 66 K N 2.825 123.294 120.400 0.113 0.000 2.201 66 K HA 0.552 4.871 4.320 -0.001 0.000 0.278 66 K C -1.816 174.933 176.600 0.248 0.000 1.027 66 K CA -0.320 56.062 56.287 0.159 0.000 0.909 66 K CB 0.899 33.472 32.500 0.122 0.000 1.062 66 K HN 0.459 nan 8.250 nan 0.000 0.465 67 F N 5.832 125.828 119.950 0.075 0.000 2.630 67 F HA 0.258 4.785 4.527 -0.001 0.000 0.325 67 F C -0.351 175.575 175.800 0.211 0.000 1.184 67 F CA -0.948 57.100 58.000 0.080 0.000 1.011 67 F CB 0.556 39.525 39.000 -0.051 0.000 1.268 67 F HN 0.616 nan 8.300 nan 0.000 0.480 68 L N 6.178 127.256 121.223 -0.242 0.000 3.843 68 L HA -0.273 4.067 4.340 -0.001 0.000 0.411 68 L C 1.157 177.970 176.870 -0.095 0.000 1.205 68 L CA 1.025 55.706 54.840 -0.265 0.000 0.945 68 L CB -1.817 39.973 42.059 -0.448 0.000 1.929 68 L HN 1.320 nan 8.230 nan 0.000 0.934 69 G N -1.411 107.387 108.800 -0.003 0.000 2.184 69 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.264 69 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.264 69 G C 0.325 175.245 174.900 0.035 0.000 0.975 69 G CA 0.942 46.048 45.100 0.010 0.000 0.642 69 G HN 0.405 nan 8.290 nan 0.000 0.536 70 K N 0.389 120.850 120.400 0.102 0.000 2.340 70 K HA 0.570 4.890 4.320 -0.001 0.000 0.244 70 K C -2.877 173.870 176.600 0.244 0.000 0.973 70 K CA -1.975 54.391 56.287 0.132 0.000 0.828 70 K CB 2.869 35.406 32.500 0.061 0.000 1.226 70 K HN 0.060 nan 8.250 nan 0.000 0.437 71 P HA 0.374 nan 4.420 nan 0.000 0.282 71 P C -0.559 176.800 177.300 0.097 0.000 1.249 71 P CA -0.306 62.894 63.100 0.166 0.000 0.806 71 P CB 0.988 32.801 31.700 0.188 0.000 0.984 72 I N 2.708 123.319 120.570 0.069 0.000 2.466 72 I HA 0.312 4.482 4.170 -0.001 0.000 0.289 72 I C -0.440 175.770 176.117 0.155 0.000 1.026 72 I CA -0.929 60.307 61.300 -0.105 0.000 1.078 72 I CB 1.338 39.165 38.000 -0.288 0.000 1.249 72 I HN 0.115 nan 8.210 nan 0.000 0.429 73 F N 6.802 126.688 119.950 -0.106 0.000 2.404 73 F HA 0.505 5.032 4.527 -0.001 0.000 0.339 73 F C 0.284 176.063 175.800 -0.035 0.000 1.105 73 F CA -1.241 56.731 58.000 -0.047 0.000 1.087 73 F CB 1.020 39.965 39.000 -0.091 0.000 1.143 73 F HN 0.140 nan 8.300 nan 0.000 0.491 74 I N 4.018 124.722 120.570 0.225 0.000 2.493 74 I HA 0.312 4.482 4.170 -0.001 0.000 0.279 74 I C -0.288 175.968 176.117 0.232 0.000 1.045 74 I CA -0.440 60.978 61.300 0.198 0.000 1.106 74 I CB 1.478 39.566 38.000 0.146 0.000 1.216 74 I HN 0.483 nan 8.210 nan 0.000 0.459 75 R N 5.658 126.304 120.500 0.243 0.000 2.460 75 R HA 0.501 4.840 4.340 -0.001 0.000 0.303 75 R C -0.468 175.855 176.300 0.037 0.000 0.968 75 R CA -0.765 55.439 56.100 0.175 0.000 0.889 75 R CB 1.618 32.084 30.300 0.276 0.000 1.123 75 R HN 0.513 nan 8.270 nan 0.000 0.455 76 R N 4.561 124.977 120.500 -0.139 0.000 2.233 76 R HA 0.217 4.557 4.340 -0.001 0.000 0.334 76 R C -0.419 175.713 176.300 -0.281 0.000 1.037 76 R CA -0.470 55.323 56.100 -0.512 0.000 0.920 76 R CB 0.523 30.437 30.300 -0.642 0.000 1.137 76 R HN 0.608 nan 8.270 nan 0.000 0.492 77 R N 1.291 121.655 120.500 -0.227 0.000 2.641 77 R HA 0.062 4.402 4.340 -0.001 0.000 0.269 77 R C 0.710 176.934 176.300 -0.127 0.000 1.074 77 R CA 0.101 56.132 56.100 -0.115 0.000 1.133 77 R CB 0.620 30.895 30.300 -0.042 0.000 1.029 77 R HN 0.585 nan 8.270 nan 0.000 0.488 78 T N -2.024 112.480 114.554 -0.083 0.000 2.810 78 T HA 0.103 4.452 4.350 -0.001 0.000 0.277 78 T C 1.095 175.764 174.700 -0.052 0.000 0.973 78 T CA -0.762 61.295 62.100 -0.071 0.000 0.949 78 T CB 0.976 69.809 68.868 -0.059 0.000 1.075 78 T HN 0.551 nan 8.240 nan 0.000 0.537 79 E N 0.256 120.431 120.200 -0.042 0.000 2.072 79 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 79 E C 2.511 179.101 176.600 -0.017 0.000 0.985 79 E CA 1.060 57.444 56.400 -0.027 0.000 0.801 79 E CB -0.463 29.223 29.700 -0.023 0.000 0.750 79 E HN 0.765 nan 8.360 nan 0.000 0.452 80 A N 2.120 124.928 122.820 -0.020 0.000 1.883 80 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 80 A C 1.780 179.362 177.584 -0.002 0.000 1.186 80 A CA 1.909 53.938 52.037 -0.013 0.000 0.624 80 A CB -0.471 18.516 19.000 -0.022 0.000 0.822 80 A HN 0.115 nan 8.150 nan 0.000 0.444 81 D N 0.084 120.479 120.400 -0.008 0.000 2.104 81 D HA -0.148 4.492 4.640 -0.001 0.000 0.194 81 D C 1.887 178.208 176.300 0.035 0.000 0.994 81 D CA 1.549 55.556 54.000 0.013 0.000 0.830 81 D CB -0.400 40.403 40.800 0.006 0.000 0.959 81 D HN 0.565 nan 8.370 nan 0.000 0.452 82 I N 0.630 121.211 120.570 0.018 0.000 2.252 82 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 82 I C 2.385 178.520 176.117 0.030 0.000 1.102 82 I CA 0.859 62.174 61.300 0.025 0.000 1.385 82 I CB -0.153 37.850 38.000 0.006 0.000 1.064 82 I HN -0.120 nan 8.210 nan 0.000 0.414 83 E N 1.127 121.340 120.200 0.020 0.000 2.023 83 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 83 E C 2.019 178.640 176.600 0.034 0.000 1.003 83 E CA 1.345 57.758 56.400 0.021 0.000 0.809 83 E CB -0.303 29.403 29.700 0.011 0.000 0.755 83 E HN 0.261 nan 8.360 nan 0.000 0.449 84 L N -0.054 121.192 121.223 0.039 0.000 2.079 84 L HA -0.035 4.304 4.340 -0.001 0.000 0.210 84 L C 2.029 178.947 176.870 0.079 0.000 1.081 84 L CA 2.316 57.191 54.840 0.057 0.000 0.752 84 L CB -0.944 41.151 42.059 0.060 0.000 0.896 84 L HN 0.232 nan 8.230 nan 0.000 0.433 85 G N -0.947 107.902 108.800 0.082 0.000 2.404 85 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.215 85 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.215 85 G C 1.739 176.685 174.900 0.076 0.000 1.174 85 G CA 0.588 45.744 45.100 0.095 0.000 0.780 85 G HN 0.390 nan 8.290 nan 0.000 0.537 86 R N 0.679 121.214 120.500 0.059 0.000 2.189 86 R HA -0.005 4.335 4.340 -0.001 0.000 0.218 86 R C 2.773 179.100 176.300 0.046 0.000 1.074 86 R CA 1.127 57.257 56.100 0.049 0.000 0.991 86 R CB -0.115 30.208 30.300 0.039 0.000 0.883 86 R HN 0.491 nan 8.270 nan 0.000 0.457 87 S N -0.119 115.610 115.700 0.049 0.000 2.607 87 S HA 0.032 4.502 4.470 -0.001 0.000 0.224 87 S C 0.753 175.386 174.600 0.054 0.000 0.969 87 S CA -0.191 58.037 58.200 0.046 0.000 0.927 87 S CB 0.114 63.340 63.200 0.044 0.000 0.772 87 S HN -0.091 nan 8.310 nan 0.000 0.533 88 V N 3.237 123.189 119.914 0.064 0.000 2.461 88 V HA 0.341 4.460 4.120 -0.001 0.000 0.275 88 V C -0.129 175.996 176.094 0.053 0.000 1.047 88 V CA -0.631 61.711 62.300 0.069 0.000 0.955 88 V CB 1.292 33.166 31.823 0.085 0.000 0.988 88 V HN 0.437 nan 8.190 nan 0.000 0.471 89 Q N 3.104 122.932 119.800 0.047 0.000 2.235 89 Q HA 0.340 4.679 4.340 -0.001 0.000 0.250 89 Q C 0.769 176.788 176.000 0.032 0.000 0.909 89 Q CA -0.781 55.044 55.803 0.036 0.000 0.910 89 Q CB 1.761 30.518 28.738 0.032 0.000 1.223 89 Q HN 0.487 nan 8.270 nan 0.000 0.432 90 L N 2.298 123.538 121.223 0.027 0.000 2.034 90 L HA -0.223 4.117 4.340 -0.001 0.000 0.217 90 L C 2.113 178.993 176.870 0.017 0.000 1.077 90 L CA 2.580 57.433 54.840 0.022 0.000 0.769 90 L CB -1.313 40.758 42.059 0.020 0.000 0.890 90 L HN 0.981 nan 8.230 nan 0.000 0.435 91 G N -1.823 106.988 108.800 0.018 0.000 2.517 91 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.222 91 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.222 91 G C 1.462 176.371 174.900 0.015 0.000 1.109 91 G CA 0.773 45.882 45.100 0.015 0.000 0.746 91 G HN 0.536 nan 8.290 nan 0.000 0.576 92 Q N -0.609 119.203 119.800 0.020 0.000 2.451 92 Q HA 0.247 4.587 4.340 -0.001 0.000 0.206 92 Q C 0.477 176.475 176.000 -0.003 0.000 0.947 92 Q CA -0.153 55.664 55.803 0.022 0.000 0.937 92 Q CB 0.118 28.883 28.738 0.046 0.000 1.025 92 Q HN 0.414 nan 8.270 nan 0.000 0.511 93 L N -0.416 120.802 121.223 -0.009 0.000 2.357 93 L HA 0.158 4.498 4.340 -0.001 0.000 0.273 93 L C 1.265 178.113 176.870 -0.036 0.000 1.080 93 L CA -0.510 54.312 54.840 -0.030 0.000 0.803 93 L CB 1.014 43.066 42.059 -0.012 0.000 1.174 93 L HN -0.150 nan 8.230 nan 0.000 0.443 94 V N -0.178 119.701 119.914 -0.060 0.000 2.407 94 V HA -0.092 4.028 4.120 -0.001 0.000 0.245 94 V C 0.256 176.332 176.094 -0.030 0.000 1.041 94 V CA 1.463 63.731 62.300 -0.054 0.000 1.040 94 V CB -0.272 31.500 31.823 -0.084 0.000 0.671 94 V HN 0.848 nan 8.190 nan 0.000 0.455 95 D N -0.824 119.564 120.400 -0.021 0.000 2.549 95 D HA 0.251 4.891 4.640 -0.001 0.000 0.251 95 D C 0.807 177.111 176.300 0.007 0.000 1.153 95 D CA 0.216 54.215 54.000 -0.001 0.000 0.861 95 D CB 1.911 42.717 40.800 0.010 0.000 1.207 95 D HN 0.222 nan 8.370 nan 0.000 0.543 96 T N 0.657 115.216 114.554 0.009 0.000 3.107 96 T HA 0.104 4.454 4.350 -0.001 0.000 0.249 96 T C 0.825 175.537 174.700 0.020 0.000 1.096 96 T CA -0.426 61.683 62.100 0.014 0.000 1.012 96 T CB -0.142 68.733 68.868 0.012 0.000 0.977 96 T HN 0.269 nan 8.240 nan 0.000 0.527 97 N N 0.992 119.704 118.700 0.020 0.000 2.529 97 N HA 0.367 5.107 4.740 -0.001 0.000 0.278 97 N C 1.297 176.825 175.510 0.030 0.000 1.146 97 N CA 0.352 53.416 53.050 0.023 0.000 0.980 97 N CB 1.600 40.099 38.487 0.020 0.000 1.124 97 N HN 0.229 nan 8.380 nan 0.000 0.458 98 A N 3.757 126.595 122.820 0.031 0.000 2.067 98 A HA -0.061 4.259 4.320 -0.001 0.000 0.219 98 A C 0.685 178.293 177.584 0.039 0.000 1.158 98 A CA 0.536 52.595 52.037 0.037 0.000 0.661 98 A CB -0.120 18.902 19.000 0.036 0.000 0.801 98 A HN 0.813 nan 8.150 nan 0.000 0.452 99 R N -0.563 119.959 120.500 0.037 0.000 3.405 99 R HA -0.162 4.178 4.340 -0.001 0.000 0.258 99 R C -0.576 175.753 176.300 0.049 0.000 1.030 99 R CA 0.922 57.047 56.100 0.041 0.000 0.691 99 R CB -2.697 27.629 30.300 0.044 0.000 1.093 99 R HN 0.655 nan 8.270 nan 0.000 0.448 100 N N 0.011 118.736 118.700 0.043 0.000 2.479 100 N HA 0.391 5.130 4.740 -0.001 0.000 0.261 100 N C 0.697 176.231 175.510 0.040 0.000 0.979 100 N CA 0.448 53.523 53.050 0.042 0.000 0.930 100 N CB 1.524 40.034 38.487 0.037 0.000 1.172 100 N HN 0.186 nan 8.380 nan 0.000 0.499 101 A N 3.618 126.466 122.820 0.048 0.000 2.172 101 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 101 A C 1.428 179.031 177.584 0.031 0.000 1.154 101 A CA 0.795 52.859 52.037 0.045 0.000 0.701 101 A CB -0.145 18.895 19.000 0.065 0.000 0.789 101 A HN 0.722 nan 8.150 nan 0.000 0.465 102 N N -0.102 118.613 118.700 0.025 0.000 2.463 102 N HA 0.104 4.844 4.740 -0.001 0.000 0.181 102 N C 0.753 176.277 175.510 0.023 0.000 1.078 102 N CA 1.094 54.155 53.050 0.019 0.000 0.902 102 N CB 0.044 38.541 38.487 0.016 0.000 0.970 102 N HN 0.808 nan 8.380 nan 0.000 0.451 103 I N -2.986 117.600 120.570 0.026 0.000 3.516 103 I HA 0.423 4.592 4.170 -0.001 0.000 0.302 103 I C -0.499 175.632 176.117 0.023 0.000 1.143 103 I CA -1.062 60.253 61.300 0.025 0.000 1.003 103 I CB 0.942 38.959 38.000 0.027 0.000 1.347 103 I HN -0.347 nan 8.210 nan 0.000 0.486 104 D N 1.039 121.452 120.400 0.021 0.000 2.472 104 D HA 0.219 4.859 4.640 -0.001 0.000 0.237 104 D C 1.101 177.413 176.300 0.020 0.000 1.141 104 D CA 0.817 54.829 54.000 0.019 0.000 0.875 104 D CB 1.614 42.424 40.800 0.017 0.000 1.192 104 D HN 0.700 nan 8.370 nan 0.000 0.450 105 A N 3.069 125.900 122.820 0.018 0.000 2.070 105 A HA -0.005 4.315 4.320 -0.001 0.000 0.220 105 A C 1.953 179.547 177.584 0.017 0.000 1.159 105 A CA 1.562 53.610 52.037 0.018 0.000 0.656 105 A CB -0.554 18.455 19.000 0.015 0.000 0.800 105 A HN 0.658 nan 8.150 nan 0.000 0.453 106 G N -0.965 107.844 108.800 0.016 0.000 2.838 106 G HA2 0.382 4.342 3.960 -0.001 0.000 0.210 106 G HA3 0.382 4.342 3.960 -0.001 0.000 0.210 106 G C 0.794 175.705 174.900 0.017 0.000 1.153 106 G CA 0.540 45.649 45.100 0.015 0.000 0.778 106 G HN 0.799 nan 8.290 nan 0.000 0.539 107 A N 0.391 123.223 122.820 0.020 0.000 2.615 107 A HA 0.259 4.578 4.320 -0.001 0.000 0.230 107 A C 0.231 177.829 177.584 0.023 0.000 1.062 107 A CA 0.402 52.452 52.037 0.022 0.000 0.758 107 A CB 0.175 19.190 19.000 0.026 0.000 0.995 107 A HN 0.443 nan 8.150 nan 0.000 0.511 108 E N 0.308 120.523 120.200 0.024 0.000 2.242 108 E HA 0.447 4.797 4.350 -0.001 0.000 0.275 108 E C 0.400 177.018 176.600 0.031 0.000 1.002 108 E CA -0.147 56.268 56.400 0.025 0.000 0.841 108 E CB 1.385 31.099 29.700 0.023 0.000 1.109 108 E HN 0.730 nan 8.360 nan 0.000 0.394 109 A N 2.482 125.321 122.820 0.032 0.000 2.253 109 A HA -0.016 4.304 4.320 -0.001 0.000 0.225 109 A C 0.678 178.288 177.584 0.044 0.000 1.521 109 A CA 0.084 52.144 52.037 0.039 0.000 1.494 109 A CB -1.475 17.547 19.000 0.038 0.000 0.804 109 A HN 0.548 nan 8.150 nan 0.000 0.614 110 T N -3.506 111.073 114.554 0.041 0.000 2.899 110 T HA 0.133 4.483 4.350 -0.001 0.000 0.295 110 T C 0.879 175.611 174.700 0.053 0.000 1.033 110 T CA 0.034 62.160 62.100 0.044 0.000 1.084 110 T CB 1.179 70.070 68.868 0.038 0.000 0.979 110 T HN 0.402 nan 8.240 nan 0.000 0.532 111 D N 0.730 121.164 120.400 0.058 0.000 2.190 111 D HA -0.185 4.454 4.640 -0.001 0.000 0.200 111 D C 1.685 178.023 176.300 0.063 0.000 0.992 111 D CA 1.500 55.540 54.000 0.067 0.000 0.854 111 D CB 0.141 40.981 40.800 0.066 0.000 0.936 111 D HN 0.628 nan 8.370 nan 0.000 0.462 112 Q N 0.216 120.048 119.800 0.053 0.000 2.167 112 Q HA -0.015 4.325 4.340 -0.001 0.000 0.202 112 Q C 1.477 177.509 176.000 0.054 0.000 0.970 112 Q CA 0.735 56.569 55.803 0.051 0.000 0.855 112 Q CB -0.131 28.632 28.738 0.042 0.000 0.911 112 Q HN 0.173 nan 8.270 nan 0.000 0.438 113 N N -0.226 118.504 118.700 0.051 0.000 2.383 113 N HA 0.023 4.763 4.740 -0.001 0.000 0.192 113 N C 0.435 175.977 175.510 0.053 0.000 1.141 113 N CA 0.241 53.320 53.050 0.048 0.000 0.851 113 N CB 0.427 38.939 38.487 0.041 0.000 0.976 113 N HN 0.094 nan 8.380 nan 0.000 0.465 114 R N -0.630 119.908 120.500 0.062 0.000 2.437 114 R HA 0.161 4.501 4.340 -0.001 0.000 0.257 114 R C 0.392 176.740 176.300 0.079 0.000 0.927 114 R CA 0.217 56.357 56.100 0.066 0.000 1.078 114 R CB 0.313 30.656 30.300 0.072 0.000 1.161 114 R HN 0.198 nan 8.270 nan 0.000 0.529 115 T N -2.991 111.618 114.554 0.092 0.000 2.949 115 T HA 0.459 4.808 4.350 -0.001 0.000 0.287 115 T C 1.356 176.140 174.700 0.139 0.000 1.034 115 T CA -0.803 61.373 62.100 0.128 0.000 1.018 115 T CB 1.661 70.609 68.868 0.133 0.000 1.135 115 T HN -0.155 nan 8.240 nan 0.000 0.532 116 L N 0.171 121.520 121.223 0.209 0.000 2.209 116 L HA 0.183 4.523 4.340 -0.001 0.000 0.207 116 L C 0.871 177.850 176.870 0.181 0.000 1.094 116 L CA 0.616 55.582 54.840 0.210 0.000 0.790 116 L CB -0.305 41.945 42.059 0.320 0.000 0.932 116 L HN 0.788 nan 8.230 nan 0.000 0.447 117 D N -1.204 119.319 120.400 0.206 0.000 2.326 117 D HA 0.069 4.708 4.640 -0.001 0.000 0.251 117 D C 0.489 176.844 176.300 0.091 0.000 1.023 117 D CA -0.546 53.531 54.000 0.129 0.000 0.966 117 D CB 1.283 42.189 40.800 0.176 0.000 1.156 117 D HN -0.048 nan 8.370 nan 0.000 0.494 118 E N -0.020 120.213 120.200 0.055 0.000 2.106 118 E HA -0.113 4.236 4.350 -0.001 0.000 0.192 118 E C 1.771 178.395 176.600 0.040 0.000 0.984 118 E CA 1.111 57.535 56.400 0.041 0.000 0.806 118 E CB -0.075 29.640 29.700 0.025 0.000 0.750 118 E HN 0.626 nan 8.360 nan 0.000 0.458 119 A N 0.427 123.271 122.820 0.040 0.000 2.168 119 A HA 0.072 4.391 4.320 -0.001 0.000 0.215 119 A C 1.748 179.347 177.584 0.024 0.000 1.152 119 A CA 1.018 53.070 52.037 0.026 0.000 0.716 119 A CB -0.530 18.480 19.000 0.017 0.000 0.794 119 A HN 0.348 nan 8.150 nan 0.000 0.465 120 G N -0.615 108.215 108.800 0.050 0.000 2.221 120 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.265 120 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.265 120 G C 0.511 175.415 174.900 0.005 0.000 1.041 120 G CA 0.894 46.024 45.100 0.050 0.000 0.807 120 G HN 0.677 nan 8.290 nan 0.000 0.502 121 E N -1.519 118.652 120.200 -0.047 0.000 2.216 121 E HA 0.116 4.466 4.350 -0.001 0.000 0.192 121 E C 0.519 176.876 176.600 -0.406 0.000 0.973 121 E CA -0.197 56.044 56.400 -0.265 0.000 0.851 121 E CB 0.161 29.628 29.700 -0.388 0.000 0.804 121 E HN 0.611 nan 8.360 nan 0.000 0.477 122 W N 1.665 123.033 121.300 0.112 0.000 2.295 122 W HA 0.319 4.979 4.660 -0.001 0.000 0.333 122 W C -0.856 175.737 176.519 0.124 0.000 0.990 122 W CA -0.889 56.550 57.345 0.157 0.000 1.453 122 W CB 0.631 30.267 29.460 0.292 0.000 1.263 122 W HN 0.007 nan 8.180 nan 0.000 0.380 123 L N 5.391 126.769 121.223 0.259 0.000 2.257 123 L HA 0.622 4.961 4.340 -0.001 0.000 0.290 123 L C -0.754 176.223 176.870 0.179 0.000 1.044 123 L CA -0.610 54.346 54.840 0.194 0.000 0.810 123 L CB 0.768 42.939 42.059 0.187 0.000 1.193 123 L HN 0.106 nan 8.230 nan 0.000 0.425 124 V N 7.398 127.373 119.914 0.102 0.000 2.407 124 V HA 0.635 4.754 4.120 -0.001 0.000 0.291 124 V C 0.022 176.062 176.094 -0.092 0.000 1.018 124 V CA -0.391 61.914 62.300 0.007 0.000 0.842 124 V CB 1.286 33.082 31.823 -0.046 0.000 0.996 124 V HN 0.925 nan 8.190 nan 0.000 0.426 125 M N 2.147 121.657 119.600 -0.150 0.000 2.721 125 M HA 0.607 5.086 4.480 -0.001 0.000 0.271 125 M C -1.891 174.207 176.300 -0.336 0.000 1.259 125 M CA -0.793 54.368 55.300 -0.232 0.000 0.835 125 M CB 2.003 34.485 32.600 -0.197 0.000 1.689 125 M HN 0.350 nan 8.290 nan 0.000 0.470 126 W N 1.010 122.141 121.300 -0.282 0.000 2.368 126 W HA 0.475 5.135 4.660 -0.001 0.000 0.316 126 W C 1.126 177.238 176.519 -0.679 0.000 1.375 126 W CA -0.036 57.098 57.345 -0.353 0.000 1.261 126 W CB 0.851 30.167 29.460 -0.239 0.000 1.298 126 W HN 0.851 nan 8.180 nan 0.000 0.539 127 G N 3.202 111.516 108.800 -0.809 0.000 3.471 127 G HA2 0.247 4.207 3.960 -0.001 0.000 0.254 127 G HA3 0.247 4.207 3.960 -0.001 0.000 0.254 127 G C -0.618 173.875 174.900 -0.679 0.000 1.199 127 G CA -0.290 43.759 45.100 -1.751 0.000 1.683 127 G HN 0.285 nan 8.290 nan 0.000 0.625 128 V N 0.865 120.556 119.914 -0.372 0.000 2.304 128 V HA 0.157 4.276 4.120 -0.001 0.000 0.278 128 V C 0.699 176.683 176.094 -0.183 0.000 1.018 128 V CA -1.516 60.659 62.300 -0.210 0.000 0.814 128 V CB 0.800 32.513 31.823 -0.183 0.000 1.021 128 V HN 0.377 nan 8.190 nan 0.000 0.440 129 C N 5.018 124.249 119.300 -0.116 0.000 2.502 129 C HA 0.033 4.492 4.460 -0.001 0.000 0.404 129 C C 2.240 177.261 174.990 0.051 0.000 1.409 129 C CA 1.012 60.040 59.018 0.015 0.000 1.648 129 C CB 0.157 27.977 27.740 0.135 0.000 2.571 129 C HN 1.070 nan 8.230 nan 0.000 0.601 130 T N 1.940 116.577 114.554 0.137 0.000 3.160 130 T HA -0.058 4.292 4.350 -0.001 0.000 0.257 130 T C 1.417 176.189 174.700 0.120 0.000 1.147 130 T CA 1.517 63.670 62.100 0.089 0.000 1.064 130 T CB -0.483 68.449 68.868 0.106 0.000 0.949 130 T HN 0.949 nan 8.240 nan 0.000 0.526 131 H N 1.192 120.293 119.070 0.052 0.000 2.320 131 H HA 0.244 4.800 4.556 -0.001 0.000 0.312 131 H C 0.917 176.237 175.328 -0.013 0.000 1.051 131 H CA 0.865 56.920 56.048 0.013 0.000 1.339 131 H CB 0.008 29.790 29.762 0.034 0.000 1.437 131 H HN 0.314 nan 8.280 nan 0.000 0.538 132 L N 0.071 121.159 121.223 -0.225 0.000 3.267 132 L HA 0.261 4.601 4.340 -0.001 0.000 0.289 132 L C 1.003 177.819 176.870 -0.091 0.000 1.260 132 L CA 0.464 55.143 54.840 -0.269 0.000 1.034 132 L CB 1.601 43.397 42.059 -0.437 0.000 1.413 132 L HN 0.836 nan 8.230 nan 0.000 0.594 133 G N -0.798 107.975 108.800 -0.046 0.000 2.258 133 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.233 133 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.233 133 G C 0.542 175.426 174.900 -0.026 0.000 1.006 133 G CA -0.043 45.026 45.100 -0.052 0.000 0.620 133 G HN 0.305 nan 8.290 nan 0.000 0.511 134 c N 0.982 119.590 118.600 0.013 0.000 2.801 134 c HA 0.549 5.119 4.570 -0.001 0.000 0.376 134 c C 1.555 175.655 174.090 0.017 0.000 1.323 134 c CA 0.877 57.216 56.329 0.018 0.000 2.170 134 c CB 1.074 43.597 42.510 0.021 0.000 2.650 134 c HN 0.658 nan 8.230 nan 0.000 0.736 135 S N 2.028 117.760 115.700 0.053 0.000 2.422 135 S HA 0.426 4.896 4.470 -0.001 0.000 0.308 135 S C -2.397 172.324 174.600 0.202 0.000 1.097 135 S CA -0.943 57.322 58.200 0.108 0.000 1.099 135 S CB 0.353 63.666 63.200 0.188 0.000 0.976 135 S HN 0.515 nan 8.310 nan 0.000 0.471 136 P HA 0.244 nan 4.420 nan 0.000 0.271 136 P C -0.723 176.877 177.300 0.499 0.000 1.218 136 P CA -0.256 63.036 63.100 0.320 0.000 0.780 136 P CB 0.376 32.243 31.700 0.279 0.000 0.901 137 I N 1.406 122.202 120.570 0.376 0.000 2.395 137 I HA 0.312 4.481 4.170 -0.001 0.000 0.289 137 I C 1.405 177.652 176.117 0.218 0.000 1.023 137 I CA 0.133 61.599 61.300 0.276 0.000 1.350 137 I CB 0.906 39.027 38.000 0.202 0.000 1.409 137 I HN 0.430 nan 8.210 nan 0.000 0.507 138 G N 2.891 111.684 108.800 -0.012 0.000 2.882 138 G HA2 0.483 4.443 3.960 -0.001 0.000 0.164 138 G HA3 0.483 4.443 3.960 -0.001 0.000 0.164 138 G C 0.700 175.375 174.900 -0.376 0.000 1.429 138 G CA -0.248 44.537 45.100 -0.525 0.000 1.059 138 G HN 1.038 nan 8.290 nan 0.000 0.581 139 G N -2.098 106.469 108.800 -0.389 0.000 2.246 139 G HA2 0.094 4.053 3.960 -0.001 0.000 0.273 139 G HA3 0.094 4.053 3.960 -0.001 0.000 0.273 139 G C 0.387 175.134 174.900 -0.256 0.000 1.055 139 G CA 0.509 45.461 45.100 -0.247 0.000 0.851 139 G HN 1.878 nan 8.290 nan 0.000 0.500 140 V N -1.701 117.979 119.914 -0.391 0.000 5.842 140 V HA -0.206 3.914 4.120 -0.001 0.000 0.251 140 V C 0.891 176.879 176.094 -0.177 0.000 0.667 140 V CA 1.514 63.638 62.300 -0.293 0.000 0.844 140 V CB -1.872 29.843 31.823 -0.180 0.000 0.924 140 V HN 1.210 nan 8.190 nan 0.000 0.443 141 S N 1.277 116.883 115.700 -0.156 0.000 2.689 141 S HA 0.966 5.435 4.470 -0.001 0.000 0.306 141 S C 0.532 175.206 174.600 0.123 0.000 1.104 141 S CA 0.264 58.456 58.200 -0.014 0.000 0.973 141 S CB 2.029 65.259 63.200 0.051 0.000 1.121 141 S HN 2.353 nan 8.310 nan 0.000 0.523 142 G N 1.122 109.998 108.800 0.126 0.000 2.757 142 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.638 142 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.638 142 G C -0.511 174.586 174.900 0.328 0.000 1.344 142 G CA -0.204 45.111 45.100 0.358 0.000 0.855 142 G HN 0.622 nan 8.290 nan 0.000 0.537 143 D N -0.473 120.217 120.400 0.483 0.000 2.347 143 D HA 0.120 4.760 4.640 -0.001 0.000 0.213 143 D C 1.376 177.459 176.300 -0.361 0.000 0.985 143 D CA 0.961 54.900 54.000 -0.103 0.000 0.879 143 D CB -0.017 40.532 40.800 -0.418 0.000 0.919 143 D HN 0.260 nan 8.370 nan 0.000 0.526 144 F N -0.141 119.889 119.950 0.133 0.000 2.850 144 F HA 0.350 4.877 4.527 -0.001 0.000 0.306 144 F C 1.573 177.435 175.800 0.102 0.000 1.162 144 F CA -0.609 57.455 58.000 0.106 0.000 1.327 144 F CB 0.436 39.512 39.000 0.127 0.000 0.953 144 F HN -0.126 nan 8.300 nan 0.000 0.507 145 G N 0.415 109.303 108.800 0.146 0.000 2.203 145 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.263 145 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.263 145 G C 0.828 175.749 174.900 0.035 0.000 1.012 145 G CA 0.360 45.498 45.100 0.063 0.000 0.749 145 G HN 0.781 nan 8.290 nan 0.000 0.512 146 G N -1.556 107.313 108.800 0.115 0.000 2.665 146 G HA2 0.535 4.494 3.960 -0.001 0.000 0.204 146 G HA3 0.535 4.494 3.960 -0.001 0.000 0.204 146 G C -0.086 174.668 174.900 -0.243 0.000 1.883 146 G CA -0.047 45.071 45.100 0.030 0.000 0.734 146 G HN 0.339 nan 8.290 nan 0.000 0.811 147 W N -0.678 120.805 121.300 0.305 0.000 2.864 147 W HA 0.671 5.331 4.660 -0.001 0.000 0.343 147 W C -1.717 175.039 176.519 0.396 0.000 1.109 147 W CA -0.796 56.728 57.345 0.299 0.000 1.192 147 W CB 2.205 31.823 29.460 0.262 0.000 1.426 147 W HN 0.182 nan 8.180 nan 0.000 0.529 148 F N 2.437 122.582 119.950 0.326 0.000 2.518 148 F HA 0.449 4.976 4.527 -0.001 0.000 0.323 148 F C -0.753 175.149 175.800 0.170 0.000 1.129 148 F CA -1.203 56.874 58.000 0.129 0.000 0.920 148 F CB 0.792 39.773 39.000 -0.031 0.000 1.160 148 F HN 0.179 nan 8.300 nan 0.000 0.440 149 C N 10.063 129.015 119.300 -0.579 0.000 2.281 149 C HA 0.423 4.883 4.460 -0.001 0.000 0.336 149 C C -1.028 173.440 174.990 -0.872 0.000 1.217 149 C CA -1.661 57.105 59.018 -0.420 0.000 1.730 149 C CB 0.167 27.865 27.740 -0.071 0.000 2.338 149 C HN 0.748 nan 8.230 nan 0.000 0.521 150 P HA 0.005 nan 4.420 nan 0.000 0.233 150 P C 1.389 178.553 177.300 -0.225 0.000 1.167 150 P CA 0.992 63.905 63.100 -0.311 0.000 0.770 150 P CB -0.065 31.618 31.700 -0.028 0.000 0.837 151 c N -0.860 117.588 118.600 -0.253 0.000 2.453 151 c HA -0.052 4.517 4.570 -0.001 0.000 0.277 151 c C 1.861 175.516 174.090 -0.726 0.000 1.262 151 c CA 1.181 57.261 56.329 -0.415 0.000 1.718 151 c CB -1.929 40.399 42.510 -0.302 0.000 2.031 151 c HN 0.401 nan 8.230 nan 0.000 0.480 152 H N -2.008 117.062 119.070 -0.000 0.000 3.297 152 H HA 0.354 4.910 4.556 -0.001 0.000 0.254 152 H C 1.142 176.453 175.328 -0.028 0.000 1.192 152 H CA 0.624 56.684 56.048 0.020 0.000 1.058 152 H CB 0.064 29.875 29.762 0.081 0.000 1.777 152 H HN 0.361 nan 8.280 nan 0.000 0.696 153 G N 0.914 109.676 108.800 -0.063 0.000 2.165 153 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.226 153 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.226 153 G C -0.121 174.807 174.900 0.048 0.000 1.035 153 G CA 0.169 45.272 45.100 0.005 0.000 0.744 153 G HN 0.293 nan 8.290 nan 0.000 0.501 154 S N 0.574 116.207 115.700 -0.112 0.000 2.537 154 S HA 0.584 5.053 4.470 -0.001 0.000 0.275 154 S C 0.126 174.707 174.600 -0.033 0.000 1.272 154 S CA -0.428 57.743 58.200 -0.048 0.000 1.050 154 S CB 0.599 63.748 63.200 -0.085 0.000 0.961 154 S HN 0.425 nan 8.310 nan 0.000 0.496 155 H N 1.669 120.721 119.070 -0.031 0.000 2.495 155 H HA 0.386 4.942 4.556 -0.001 0.000 0.348 155 H C -1.307 173.952 175.328 -0.116 0.000 1.113 155 H CA -0.350 55.812 56.048 0.189 0.000 1.195 155 H CB 1.292 31.287 29.762 0.387 0.000 1.521 155 H HN 0.524 nan 8.280 nan 0.000 0.509 156 Y N 1.077 121.605 120.300 0.380 0.000 2.485 156 Y HA 0.092 4.641 4.550 -0.001 0.000 0.345 156 Y C 0.420 176.553 175.900 0.389 0.000 0.998 156 Y CA -0.994 57.283 58.100 0.295 0.000 1.059 156 Y CB 1.317 39.967 38.460 0.316 0.000 1.234 156 Y HN 0.696 nan 8.280 nan 0.000 0.461 157 D N -1.058 119.595 120.400 0.422 0.000 2.447 157 D HA 0.092 4.732 4.640 -0.001 0.000 0.265 157 D C 0.976 177.564 176.300 0.479 0.000 1.250 157 D CA -0.297 53.949 54.000 0.411 0.000 1.046 157 D CB 0.310 41.277 40.800 0.278 0.000 1.095 157 D HN 0.398 nan 8.370 nan 0.000 0.555 158 S N -2.162 113.748 115.700 0.350 0.000 2.595 158 S HA 0.075 4.545 4.470 -0.001 0.000 0.235 158 S C 1.289 176.122 174.600 0.388 0.000 0.974 158 S CA 0.262 58.671 58.200 0.348 0.000 0.942 158 S CB -0.655 62.650 63.200 0.175 0.000 0.766 158 S HN 0.664 nan 8.310 nan 0.000 0.536 159 A N 0.110 123.128 122.820 0.329 0.000 2.469 159 A HA 0.688 5.007 4.320 -0.001 0.000 0.245 159 A C 1.409 179.104 177.584 0.186 0.000 1.221 159 A CA 0.104 52.277 52.037 0.228 0.000 0.946 159 A CB -0.394 18.700 19.000 0.157 0.000 1.049 159 A HN 1.421 nan 8.150 nan 0.000 0.529 160 G N 0.102 109.063 108.800 0.268 0.000 2.160 160 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.244 160 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.244 160 G C 0.091 175.135 174.900 0.241 0.000 1.022 160 G CA 0.221 45.385 45.100 0.106 0.000 0.741 160 G HN 0.616 nan 8.290 nan 0.000 0.508 161 R N -0.697 119.969 120.500 0.277 0.000 2.428 161 R HA 0.594 4.934 4.340 -0.001 0.000 0.294 161 R C 0.327 176.726 176.300 0.166 0.000 1.000 161 R CA -1.000 55.225 56.100 0.207 0.000 0.960 161 R CB 1.307 31.668 30.300 0.103 0.000 1.076 161 R HN 0.241 nan 8.270 nan 0.000 0.475 162 I N 2.488 123.078 120.570 0.034 0.000 2.556 162 I HA 0.015 4.185 4.170 -0.001 0.000 0.284 162 I C 0.471 176.403 176.117 -0.309 0.000 1.114 162 I CA 0.396 61.499 61.300 -0.328 0.000 1.418 162 I CB 0.507 38.332 38.000 -0.291 0.000 1.394 162 I HN 0.571 nan 8.210 nan 0.000 0.552 163 R N 5.914 126.137 120.500 -0.463 0.000 2.521 163 R HA 0.339 4.679 4.340 -0.001 0.000 0.289 163 R C -0.143 175.874 176.300 -0.473 0.000 0.936 163 R CA -0.119 55.593 56.100 -0.646 0.000 1.089 163 R CB 0.079 29.444 30.300 -1.558 0.000 1.348 163 R HN 0.608 nan 8.270 nan 0.000 0.536 164 K N -0.524 119.703 120.400 -0.287 0.000 2.639 164 K HA 0.398 4.718 4.320 -0.001 0.000 0.279 164 K C -0.953 175.632 176.600 -0.025 0.000 0.976 164 K CA 0.266 56.495 56.287 -0.097 0.000 0.861 164 K CB 1.713 34.206 32.500 -0.012 0.000 1.436 164 K HN 0.156 nan 8.250 nan 0.000 0.400 165 G N 2.214 111.013 108.800 -0.003 0.000 2.526 165 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.250 165 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.250 165 G C -2.251 172.579 174.900 -0.117 0.000 1.289 165 G CA -0.253 44.836 45.100 -0.019 0.000 0.947 165 G HN 0.449 nan 8.290 nan 0.000 0.517 166 P HA 0.376 nan 4.420 nan 0.000 0.245 166 P C 0.921 178.063 177.300 -0.262 0.000 1.203 166 P CA 1.200 64.100 63.100 -0.334 0.000 0.792 166 P CB 0.099 31.399 31.700 -0.666 0.000 0.997 167 A N 3.109 125.820 122.820 -0.181 0.000 2.520 167 A HA 0.212 4.532 4.320 -0.001 0.000 0.245 167 A C -0.910 176.661 177.584 -0.022 0.000 1.072 167 A CA -0.781 51.252 52.037 -0.006 0.000 0.761 167 A CB -0.191 18.835 19.000 0.044 0.000 1.004 167 A HN 0.117 nan 8.150 nan 0.000 0.499 168 P HA 0.042 nan 4.420 nan 0.000 0.235 168 P C 0.092 177.400 177.300 0.014 0.000 1.177 168 P CA 0.902 64.007 63.100 0.008 0.000 0.785 168 P CB 0.486 32.198 31.700 0.020 0.000 0.885 169 E N -0.611 119.619 120.200 0.049 0.000 2.450 169 E HA 0.323 4.673 4.350 -0.001 0.000 0.272 169 E C -0.500 176.186 176.600 0.144 0.000 0.967 169 E CA -1.052 55.387 56.400 0.065 0.000 0.818 169 E CB 0.748 30.478 29.700 0.050 0.000 1.401 169 E HN -0.103 nan 8.360 nan 0.000 0.450 170 N N 0.900 119.674 118.700 0.123 0.000 2.530 170 N HA 0.194 4.933 4.740 -0.001 0.000 0.277 170 N C -0.303 175.276 175.510 0.115 0.000 1.168 170 N CA -0.147 53.006 53.050 0.172 0.000 0.979 170 N CB 0.528 39.078 38.487 0.104 0.000 1.141 170 N HN 0.331 nan 8.380 nan 0.000 0.459 171 L N 2.672 123.919 121.223 0.039 0.000 2.601 171 L HA 0.053 4.393 4.340 -0.001 0.000 0.277 171 L C -1.841 175.015 176.870 -0.024 0.000 1.219 171 L CA -1.124 53.643 54.840 -0.121 0.000 0.915 171 L CB -0.340 41.493 42.059 -0.377 0.000 1.160 171 L HN 0.232 nan 8.230 nan 0.000 0.494 172 P HA 0.175 nan 4.420 nan 0.000 0.272 172 P C -0.597 176.801 177.300 0.164 0.000 1.223 172 P CA -0.010 63.169 63.100 0.131 0.000 0.784 172 P CB 0.663 32.469 31.700 0.177 0.000 0.923 173 I N 3.842 124.477 120.570 0.109 0.000 2.362 173 I HA 0.341 4.511 4.170 -0.001 0.000 0.289 173 I C -1.972 174.172 176.117 0.044 0.000 0.994 173 I CA -2.544 58.767 61.300 0.017 0.000 1.158 173 I CB 2.042 40.044 38.000 0.005 0.000 1.315 173 I HN 0.214 nan 8.210 nan 0.000 0.451 174 P HA 0.224 nan 4.420 nan 0.000 0.278 174 P C -0.564 176.708 177.300 -0.045 0.000 1.266 174 P CA -0.600 62.498 63.100 -0.002 0.000 0.807 174 P CB 1.096 32.636 31.700 -0.268 0.000 1.094 175 L N 0.428 121.653 121.223 0.004 0.000 2.584 175 L HA 0.299 4.639 4.340 -0.001 0.000 0.272 175 L C 0.743 177.537 176.870 -0.127 0.000 1.195 175 L CA 0.537 55.356 54.840 -0.035 0.000 0.920 175 L CB -0.510 41.545 42.059 -0.007 0.000 1.173 175 L HN 0.537 nan 8.230 nan 0.000 0.489 176 A N 5.112 127.855 122.820 -0.130 0.000 2.589 176 A HA 0.818 5.138 4.320 -0.001 0.000 0.296 176 A C -1.235 176.269 177.584 -0.133 0.000 1.062 176 A CA -0.766 51.152 52.037 -0.198 0.000 0.686 176 A CB 1.921 20.784 19.000 -0.229 0.000 1.282 176 A HN 0.684 nan 8.150 nan 0.000 0.404 177 K N 0.524 120.821 120.400 -0.172 0.000 2.622 177 K HA 0.518 4.837 4.320 -0.001 0.000 0.273 177 K C -1.834 174.699 176.600 -0.112 0.000 0.957 177 K CA -0.789 55.461 56.287 -0.062 0.000 0.861 177 K CB 0.618 33.107 32.500 -0.019 0.000 1.405 177 K HN 0.303 nan 8.250 nan 0.000 0.406 178 F N 2.522 122.390 119.950 -0.137 0.000 2.506 178 F HA 0.145 4.672 4.527 -0.001 0.000 0.371 178 F C 1.386 177.135 175.800 -0.085 0.000 1.078 178 F CA -0.581 57.328 58.000 -0.153 0.000 1.195 178 F CB 0.562 39.452 39.000 -0.184 0.000 1.099 178 F HN 0.513 nan 8.300 nan 0.000 0.548 179 I N 2.376 122.978 120.570 0.053 0.000 3.578 179 I HA -0.007 4.163 4.170 -0.001 0.000 0.295 179 I C 0.217 176.381 176.117 0.079 0.000 1.280 179 I CA 0.904 62.250 61.300 0.076 0.000 1.347 179 I CB -1.560 36.519 38.000 0.133 0.000 1.051 179 I HN 0.758 nan 8.210 nan 0.000 0.460 180 D N -3.128 117.335 120.400 0.105 0.000 2.918 180 D HA -0.069 4.570 4.640 -0.001 0.000 0.342 180 D C 0.728 177.097 176.300 0.115 0.000 1.403 180 D CA -0.420 53.627 54.000 0.079 0.000 0.776 180 D CB 0.709 41.533 40.800 0.041 0.000 1.365 180 D HN -0.267 nan 8.370 nan 0.000 0.468 181 E N -0.415 119.819 120.200 0.057 0.000 2.113 181 E HA -0.217 4.132 4.350 -0.001 0.000 0.210 181 E C 1.110 177.763 176.600 0.089 0.000 1.040 181 E CA 2.826 59.251 56.400 0.041 0.000 0.847 181 E CB -0.475 29.239 29.700 0.023 0.000 0.755 181 E HN 0.483 nan 8.360 nan 0.000 0.459 182 T N -0.721 113.883 114.554 0.084 0.000 3.337 182 T HA 0.271 4.621 4.350 -0.001 0.000 0.299 182 T C -0.939 173.748 174.700 -0.021 0.000 0.998 182 T CA -0.000 62.137 62.100 0.063 0.000 0.948 182 T CB -0.064 68.831 68.868 0.044 0.000 1.170 182 T HN 0.037 nan 8.240 nan 0.000 0.508 183 T N 2.034 116.570 114.554 -0.031 0.000 2.879 183 T HA 0.601 4.951 4.350 -0.001 0.000 0.290 183 T C -0.677 173.844 174.700 -0.298 0.000 0.993 183 T CA -0.411 61.615 62.100 -0.123 0.000 0.975 183 T CB 1.340 70.206 68.868 -0.003 0.000 0.981 183 T HN 0.235 nan 8.240 nan 0.000 0.439 184 I N 2.768 123.057 120.570 -0.468 0.000 2.412 184 I HA 0.411 4.581 4.170 -0.001 0.000 0.296 184 I C 0.169 176.026 176.117 -0.433 0.000 0.987 184 I CA -0.825 60.105 61.300 -0.616 0.000 1.180 184 I CB 1.964 39.471 38.000 -0.822 0.000 1.340 184 I HN 0.460 nan 8.210 nan 0.000 0.455 185 Q N 7.107 126.644 119.800 -0.438 0.000 2.372 185 Q HA 0.499 4.839 4.340 -0.001 0.000 0.259 185 Q C -1.623 174.025 176.000 -0.586 0.000 0.993 185 Q CA -0.643 54.772 55.803 -0.648 0.000 0.854 185 Q CB 1.186 29.567 28.738 -0.594 0.000 1.231 185 Q HN 0.619 nan 8.270 nan 0.000 0.462 186 L N 3.734 124.531 121.223 -0.710 0.000 2.350 186 L HA 0.649 4.988 4.340 -0.001 0.000 0.275 186 L C 0.841 177.330 176.870 -0.636 0.000 1.099 186 L CA 0.173 54.577 54.840 -0.727 0.000 0.808 186 L CB 0.973 42.388 42.059 -1.073 0.000 1.149 186 L HN 1.009 nan 8.230 nan 0.000 0.442 187 G N 0.000 108.618 108.800 -0.303 0.000 5.446 187 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 187 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 187 G CA 0.000 45.100 45.100 0.001 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925