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 13gs_1_A DATA FIRST_RESID 0 DATA SEQUENCE MPPYTVVYFP VRGRCAALRM LLADQGQSWK EEVVTVETWQ EGSLKASCLY DATA SEQUENCE GQLPKFQDGD LTLYQSNTIL RHLGRTLGLY GKDQQEAALV DMVNDGVEDL DATA SEQUENCE RCKYISLIYT NYEAGKDDYV KALPGQLKPF ETLLSQNQGG KTFIVGDQIS DATA SEQUENCE FADYNLLDLL LIHEVLAPGC LDAFPLLSAY VGRLSARPKL KAFLASPEYV DATA SEQUENCE NLPINGNGKQ 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.269 176.300 -0.052 0.000 1.140 0 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 0 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 1 P HA 0.344 nan 4.420 nan 0.000 0.271 1 P C -2.296 174.933 177.300 -0.119 0.000 1.216 1 P CA -0.714 62.353 63.100 -0.055 0.000 0.776 1 P CB 0.115 31.827 31.700 0.021 0.000 0.881 2 P HA -0.011 nan 4.420 nan 0.000 0.245 2 P C -0.604 176.472 177.300 -0.374 0.000 1.212 2 P CA 0.675 63.577 63.100 -0.331 0.000 0.774 2 P CB 0.233 31.680 31.700 -0.423 0.000 0.999 3 Y N -0.207 120.055 120.300 -0.063 0.000 2.377 3 Y HA 0.532 5.086 4.550 0.005 0.000 0.339 3 Y C 0.623 176.442 175.900 -0.136 0.000 1.011 3 Y CA -0.877 57.112 58.100 -0.184 0.000 1.093 3 Y CB 1.476 39.957 38.460 0.035 0.000 1.201 3 Y HN -0.334 nan 8.280 nan 0.000 0.455 4 T N 2.897 117.343 114.554 -0.180 0.000 2.991 4 T HA 0.451 4.804 4.350 0.005 0.000 0.303 4 T C -1.266 173.388 174.700 -0.076 0.000 1.015 4 T CA -0.692 61.379 62.100 -0.049 0.000 1.007 4 T CB 1.216 70.034 68.868 -0.082 0.000 1.034 4 T HN 0.504 nan 8.240 nan 0.000 0.446 5 V N 3.195 123.207 119.914 0.162 0.000 2.417 5 V HA 0.829 4.952 4.120 0.005 0.000 0.291 5 V C -0.880 175.304 176.094 0.149 0.000 1.024 5 V CA -0.507 61.912 62.300 0.197 0.000 0.861 5 V CB 1.386 33.345 31.823 0.227 0.000 0.985 5 V HN 0.651 nan 8.190 nan 0.000 0.436 6 V N 8.018 127.991 119.914 0.097 0.000 2.347 6 V HA 0.629 4.752 4.120 0.005 0.000 0.280 6 V C -0.576 175.577 176.094 0.098 0.000 1.021 6 V CA -0.284 62.059 62.300 0.071 0.000 0.847 6 V CB 0.781 32.623 31.823 0.031 0.000 0.990 6 V HN 0.966 nan 8.190 nan 0.000 0.444 7 Y N 4.296 124.513 120.300 -0.139 0.000 2.689 7 Y HA 0.621 5.174 4.550 0.004 0.000 0.333 7 Y C -0.790 174.952 175.900 -0.264 0.000 1.208 7 Y CA -1.937 56.002 58.100 -0.269 0.000 1.055 7 Y CB 1.486 39.895 38.460 -0.085 0.000 1.304 7 Y HN 0.477 nan 8.280 nan 0.000 0.455 8 F N 3.955 123.501 119.950 -0.672 0.000 2.444 8 F HA 0.323 4.853 4.527 0.005 0.000 0.331 8 F C -1.564 174.059 175.800 -0.295 0.000 1.167 8 F CA -1.903 55.790 58.000 -0.512 0.000 1.262 8 F CB 0.046 38.625 39.000 -0.702 0.000 1.196 8 F HN 0.197 nan 8.300 nan 0.000 0.583 9 P HA 0.087 nan 4.420 nan 0.000 0.232 9 P C -0.832 176.497 177.300 0.048 0.000 1.738 9 P CA 0.370 63.508 63.100 0.063 0.000 0.948 9 P CB -0.405 31.326 31.700 0.051 0.000 1.943 10 V N -2.161 117.797 119.914 0.073 0.000 3.160 10 V HA 0.486 4.609 4.120 0.005 0.000 0.310 10 V C 1.386 177.616 176.094 0.227 0.000 1.181 10 V CA -1.191 61.165 62.300 0.094 0.000 1.047 10 V CB 2.381 34.243 31.823 0.064 0.000 1.068 10 V HN -0.103 nan 8.190 nan 0.000 0.441 11 R N 1.218 121.810 120.500 0.154 0.000 2.052 11 R HA 0.275 4.617 4.340 0.005 0.000 0.226 11 R C 1.747 178.209 176.300 0.271 0.000 1.145 11 R CA 1.244 57.443 56.100 0.165 0.000 0.952 11 R CB -0.819 29.492 30.300 0.019 0.000 0.847 11 R HN 1.333 nan 8.270 nan 0.000 0.431 12 G N 1.398 110.354 108.800 0.259 0.000 2.660 12 G HA2 -0.416 3.547 3.960 0.005 0.000 0.338 12 G HA3 -0.416 3.547 3.960 0.005 0.000 0.338 12 G C 0.560 175.572 174.900 0.186 0.000 1.336 12 G CA 0.984 46.266 45.100 0.304 0.000 0.990 12 G HN 0.400 nan 8.290 nan 0.000 0.537 13 R N -0.869 119.721 120.500 0.150 0.000 2.323 13 R HA 0.169 4.512 4.340 0.005 0.000 0.198 13 R C 1.994 178.160 176.300 -0.223 0.000 0.988 13 R CA 0.751 56.830 56.100 -0.034 0.000 1.041 13 R CB -0.367 29.920 30.300 -0.021 0.000 0.926 13 R HN 0.385 nan 8.270 nan 0.000 0.476 14 C N -0.817 118.303 119.300 -0.301 0.000 2.926 14 C HA 0.283 4.746 4.460 0.005 0.000 0.272 14 C C 2.481 177.415 174.990 -0.093 0.000 1.249 14 C CA -0.143 58.687 59.018 -0.313 0.000 1.691 14 C CB -0.039 27.433 27.740 -0.447 0.000 1.983 14 C HN 0.550 nan 8.230 nan 0.000 0.615 15 A N 1.285 124.125 122.820 0.033 0.000 1.892 15 A HA -0.073 4.250 4.320 0.005 0.000 0.218 15 A C 2.363 179.999 177.584 0.087 0.000 1.188 15 A CA 2.295 54.429 52.037 0.162 0.000 0.631 15 A CB -0.908 18.220 19.000 0.213 0.000 0.822 15 A HN 0.560 nan 8.150 nan 0.000 0.447 16 A N 0.108 122.933 122.820 0.008 0.000 1.902 16 A HA 0.001 4.324 4.320 0.005 0.000 0.217 16 A C 2.153 179.625 177.584 -0.186 0.000 1.181 16 A CA 1.766 53.786 52.037 -0.028 0.000 0.623 16 A CB -0.830 18.170 19.000 -0.000 0.000 0.818 16 A HN 1.101 nan 8.150 nan 0.000 0.443 17 L N -2.010 119.051 121.223 -0.270 0.000 2.141 17 L HA 0.031 4.374 4.340 0.005 0.000 0.209 17 L C 2.153 178.660 176.870 -0.606 0.000 1.094 17 L CA 1.910 56.480 54.840 -0.450 0.000 0.763 17 L CB -0.607 41.152 42.059 -0.500 0.000 0.908 17 L HN 0.163 nan 8.230 nan 0.000 0.437 18 R N -0.220 119.979 120.500 -0.501 0.000 2.092 18 R HA 0.053 4.396 4.340 0.005 0.000 0.231 18 R C 2.273 178.085 176.300 -0.814 0.000 1.119 18 R CA 1.870 57.554 56.100 -0.694 0.000 0.970 18 R CB -0.443 29.788 30.300 -0.115 0.000 0.864 18 R HN 0.424 nan 8.270 nan 0.000 0.440 19 M N 0.346 119.660 119.600 -0.477 0.000 2.159 19 M HA -0.157 4.326 4.480 0.005 0.000 0.263 19 M C 2.327 178.201 176.300 -0.710 0.000 1.063 19 M CA 1.432 56.468 55.300 -0.439 0.000 1.110 19 M CB -0.307 32.260 32.600 -0.056 0.000 1.374 19 M HN 0.221 nan 8.290 nan 0.000 0.411 20 L N 0.758 121.403 121.223 -0.963 0.000 1.994 20 L HA -0.225 4.118 4.340 0.005 0.000 0.208 20 L C 2.286 178.677 176.870 -0.799 0.000 1.071 20 L CA 1.469 55.505 54.840 -1.340 0.000 0.745 20 L CB -0.231 41.238 42.059 -0.983 0.000 0.892 20 L HN 0.252 nan 8.230 nan 0.000 0.431 21 L N -0.326 120.450 121.223 -0.746 0.000 2.012 21 L HA -0.231 4.112 4.340 0.005 0.000 0.210 21 L C 2.837 179.519 176.870 -0.313 0.000 1.073 21 L CA 1.274 55.765 54.840 -0.581 0.000 0.748 21 L CB -0.890 40.591 42.059 -0.963 0.000 0.891 21 L HN 0.397 nan 8.230 nan 0.000 0.431 22 A N -0.084 122.489 122.820 -0.412 0.000 1.858 22 A HA -0.298 4.025 4.320 0.005 0.000 0.216 22 A C 1.989 179.508 177.584 -0.108 0.000 1.190 22 A CA 2.204 54.138 52.037 -0.172 0.000 0.617 22 A CB -0.756 17.913 19.000 -0.552 0.000 0.827 22 A HN 0.418 nan 8.150 nan 0.000 0.443 23 D N -1.093 119.201 120.400 -0.177 0.000 2.178 23 D HA -0.113 4.530 4.640 0.005 0.000 0.201 23 D C 1.776 178.063 176.300 -0.021 0.000 0.980 23 D CA 0.991 54.968 54.000 -0.039 0.000 0.842 23 D CB -0.000 40.841 40.800 0.069 0.000 0.948 23 D HN 0.312 nan 8.370 nan 0.000 0.472 24 Q N -0.662 119.086 119.800 -0.088 0.000 2.403 24 Q HA 0.188 4.531 4.340 0.005 0.000 0.203 24 Q C 1.246 177.250 176.000 0.006 0.000 0.932 24 Q CA 0.681 56.461 55.803 -0.039 0.000 0.945 24 Q CB 0.544 29.232 28.738 -0.084 0.000 1.045 24 Q HN 0.383 nan 8.270 nan 0.000 0.511 25 G N 1.350 110.164 108.800 0.023 0.000 2.176 25 G HA2 -0.227 3.736 3.960 0.005 0.000 0.252 25 G HA3 -0.227 3.736 3.960 0.005 0.000 0.252 25 G C 0.027 174.987 174.900 0.099 0.000 1.024 25 G CA 0.085 45.221 45.100 0.060 0.000 0.755 25 G HN 0.198 nan 8.290 nan 0.000 0.507 26 Q N 0.163 120.046 119.800 0.139 0.000 2.227 26 Q HA 0.628 4.971 4.340 0.005 0.000 0.245 26 Q C 0.247 176.467 176.000 0.367 0.000 0.926 26 Q CA -0.158 55.789 55.803 0.239 0.000 0.895 26 Q CB 1.666 30.573 28.738 0.282 0.000 1.230 26 Q HN 0.362 nan 8.270 nan 0.000 0.450 27 S N 1.480 117.379 115.700 0.331 0.000 2.565 27 S HA 0.748 5.221 4.470 0.005 0.000 0.290 27 S C -0.617 174.269 174.600 0.478 0.000 1.150 27 S CA -0.840 57.522 58.200 0.271 0.000 1.058 27 S CB 0.691 63.945 63.200 0.091 0.000 1.032 27 S HN 0.617 nan 8.310 nan 0.000 0.510 28 W N 0.891 122.255 121.300 0.107 0.000 3.074 28 W HA 0.776 5.439 4.660 0.005 0.000 0.332 28 W C -1.469 175.091 176.519 0.068 0.000 1.253 28 W CA -1.089 56.333 57.345 0.129 0.000 1.180 28 W CB 0.787 30.347 29.460 0.166 0.000 1.445 28 W HN 0.527 nan 8.180 nan 0.000 0.573 29 K N 1.606 122.124 120.400 0.197 0.000 2.221 29 K HA 0.398 4.721 4.320 0.005 0.000 0.258 29 K C -0.767 175.936 176.600 0.172 0.000 0.944 29 K CA -0.198 56.119 56.287 0.050 0.000 0.823 29 K CB 1.598 34.117 32.500 0.032 0.000 1.113 29 K HN 0.442 nan 8.250 nan 0.000 0.431 30 E N 3.102 123.362 120.200 0.100 0.000 2.175 30 E HA 0.187 4.540 4.350 0.005 0.000 0.278 30 E C -0.762 175.902 176.600 0.108 0.000 0.969 30 E CA -0.565 55.942 56.400 0.179 0.000 0.796 30 E CB 1.596 31.403 29.700 0.179 0.000 1.104 30 E HN 0.528 nan 8.360 nan 0.000 0.395 31 E N 2.328 122.594 120.200 0.110 0.000 2.141 31 E HA 0.237 4.590 4.350 0.005 0.000 0.259 31 E C -0.658 175.985 176.600 0.071 0.000 0.883 31 E CA -0.638 55.805 56.400 0.071 0.000 0.744 31 E CB 1.880 31.613 29.700 0.054 0.000 1.150 31 E HN 0.176 nan 8.360 nan 0.000 0.420 32 V N 3.253 123.207 119.914 0.065 0.000 2.530 32 V HA 0.139 4.261 4.120 0.005 0.000 0.282 32 V C 0.376 176.495 176.094 0.041 0.000 1.048 32 V CA -0.472 61.862 62.300 0.058 0.000 0.997 32 V CB 1.387 33.249 31.823 0.065 0.000 0.987 32 V HN 0.311 nan 8.190 nan 0.000 0.477 33 V N 4.964 124.881 119.914 0.004 0.000 2.334 33 V HA 0.349 4.472 4.120 0.005 0.000 0.281 33 V C 0.533 176.712 176.094 0.142 0.000 1.016 33 V CA -0.486 61.832 62.300 0.030 0.000 0.832 33 V CB 1.762 33.502 31.823 -0.137 0.000 0.999 33 V HN 1.059 nan 8.190 nan 0.000 0.439 34 T N 1.619 116.269 114.554 0.161 0.000 2.882 34 T HA 0.269 4.622 4.350 0.005 0.000 0.287 34 T C 1.271 176.114 174.700 0.237 0.000 1.014 34 T CA -0.100 62.099 62.100 0.166 0.000 1.049 34 T CB 1.792 70.725 68.868 0.109 0.000 1.001 34 T HN 0.278 nan 8.240 nan 0.000 0.525 35 V N 1.613 121.629 119.914 0.171 0.000 2.453 35 V HA -0.190 3.932 4.120 0.005 0.000 0.252 35 V C 2.264 178.477 176.094 0.199 0.000 1.068 35 V CA 2.342 64.745 62.300 0.171 0.000 1.070 35 V CB -0.964 30.886 31.823 0.044 0.000 0.664 35 V HN 0.987 nan 8.190 nan 0.000 0.461 36 E N -0.148 120.137 120.200 0.141 0.000 2.017 36 E HA -0.181 4.172 4.350 0.005 0.000 0.193 36 E C 2.228 178.910 176.600 0.136 0.000 0.997 36 E CA 2.056 58.522 56.400 0.110 0.000 0.804 36 E CB -0.756 28.990 29.700 0.076 0.000 0.757 36 E HN 0.601 nan 8.360 nan 0.000 0.448 37 T N 0.689 115.338 114.554 0.159 0.000 2.699 37 T HA -0.224 4.129 4.350 0.005 0.000 0.268 37 T C 1.275 176.111 174.700 0.226 0.000 1.036 37 T CA 1.262 63.460 62.100 0.163 0.000 1.147 37 T CB -0.412 68.556 68.868 0.167 0.000 0.862 37 T HN 0.381 nan 8.240 nan 0.000 0.446 38 W N 1.687 123.052 121.300 0.108 0.000 2.379 38 W HA -0.107 4.556 4.660 0.005 0.000 0.307 38 W C 1.946 178.520 176.519 0.091 0.000 1.200 38 W CA 0.967 58.396 57.345 0.139 0.000 1.297 38 W CB -0.175 29.463 29.460 0.297 0.000 1.140 38 W HN 0.330 nan 8.180 nan 0.000 0.507 39 Q N 0.063 119.950 119.800 0.144 0.000 2.500 39 Q HA -0.190 4.153 4.340 0.005 0.000 0.213 39 Q C 1.996 177.964 176.000 -0.052 0.000 0.974 39 Q CA 0.817 56.622 55.803 0.003 0.000 0.918 39 Q CB -0.203 28.574 28.738 0.065 0.000 0.980 39 Q HN 0.327 nan 8.270 nan 0.000 0.505 40 E N -0.235 119.944 120.200 -0.035 0.000 2.150 40 E HA -0.161 4.192 4.350 0.005 0.000 0.193 40 E C 1.267 177.808 176.600 -0.099 0.000 0.985 40 E CA 1.274 57.648 56.400 -0.043 0.000 0.814 40 E CB 0.152 29.847 29.700 -0.009 0.000 0.752 40 E HN 0.461 nan 8.360 nan 0.000 0.466 41 G N 0.127 108.813 108.800 -0.190 0.000 2.345 41 G HA2 -0.393 3.570 3.960 0.005 0.000 0.218 41 G HA3 -0.393 3.570 3.960 0.005 0.000 0.218 41 G C 1.341 176.112 174.900 -0.215 0.000 1.058 41 G CA 1.129 46.085 45.100 -0.240 0.000 0.632 41 G HN 0.474 nan 8.290 nan 0.000 0.508 42 S N 0.744 116.365 115.700 -0.131 0.000 2.356 42 S HA 0.080 4.552 4.470 0.005 0.000 0.223 42 S C 2.281 176.830 174.600 -0.084 0.000 1.032 42 S CA 1.549 59.696 58.200 -0.088 0.000 1.005 42 S CB -0.370 62.804 63.200 -0.043 0.000 0.867 42 S HN 0.731 nan 8.310 nan 0.000 0.449 43 L N 1.443 122.622 121.223 -0.073 0.000 2.017 43 L HA -0.110 4.233 4.340 0.005 0.000 0.208 43 L C 2.868 179.699 176.870 -0.065 0.000 1.073 43 L CA 2.040 56.886 54.840 0.010 0.000 0.745 43 L CB -0.548 41.600 42.059 0.149 0.000 0.894 43 L HN 0.438 nan 8.230 nan 0.000 0.432 44 K N -0.079 120.057 120.400 -0.439 0.000 2.044 44 K HA -0.240 4.083 4.320 0.005 0.000 0.210 44 K C 1.916 178.385 176.600 -0.219 0.000 1.049 44 K CA 1.730 57.642 56.287 -0.624 0.000 0.927 44 K CB -0.166 31.678 32.500 -1.093 0.000 0.713 44 K HN 0.418 nan 8.250 nan 0.000 0.443 45 A N 0.683 123.386 122.820 -0.195 0.000 2.019 45 A HA -0.137 4.186 4.320 0.005 0.000 0.219 45 A C 1.984 179.522 177.584 -0.076 0.000 1.164 45 A CA 2.093 54.060 52.037 -0.117 0.000 0.644 45 A CB -0.485 18.453 19.000 -0.103 0.000 0.805 45 A HN 0.574 nan 8.150 nan 0.000 0.449 46 S N -2.028 113.646 115.700 -0.044 0.000 2.528 46 S HA 0.062 4.535 4.470 0.005 0.000 0.219 46 S C 0.591 175.190 174.600 -0.001 0.000 0.985 46 S CA 0.078 58.273 58.200 -0.007 0.000 0.914 46 S CB -0.953 62.267 63.200 0.034 0.000 0.776 46 S HN 0.413 nan 8.310 nan 0.000 0.526 47 C N 2.771 122.065 119.300 -0.011 0.000 2.576 47 C HA 0.368 4.831 4.460 0.005 0.000 0.401 47 C C 1.894 176.590 174.990 -0.491 0.000 1.314 47 C CA -0.751 58.168 59.018 -0.166 0.000 1.855 47 C CB -0.151 27.663 27.740 0.123 0.000 2.537 47 C HN 0.627 nan 8.230 nan 0.000 0.578 48 L N 3.816 124.398 121.223 -1.068 0.000 2.010 48 L HA -0.198 4.145 4.340 0.005 0.000 0.219 48 L C 1.316 177.774 176.870 -0.688 0.000 1.077 48 L CA 2.365 56.682 54.840 -0.872 0.000 0.773 48 L CB -0.520 40.882 42.059 -1.095 0.000 0.892 48 L HN 0.794 nan 8.230 nan 0.000 0.436 49 Y N -0.389 119.739 120.300 -0.287 0.000 2.658 49 Y HA 0.472 5.026 4.550 0.006 0.000 0.276 49 Y C 1.559 177.450 175.900 -0.016 0.000 1.167 49 Y CA -0.196 57.845 58.100 -0.098 0.000 1.230 49 Y CB -0.195 38.240 38.460 -0.042 0.000 1.144 49 Y HN 0.263 nan 8.280 nan 0.000 0.529 50 G N 0.652 109.491 108.800 0.065 0.000 2.225 50 G HA2 -0.261 3.701 3.960 0.005 0.000 0.267 50 G HA3 -0.261 3.701 3.960 0.005 0.000 0.267 50 G C -0.069 175.075 174.900 0.407 0.000 1.024 50 G CA 0.244 45.441 45.100 0.162 0.000 0.784 50 G HN 0.434 nan 8.290 nan 0.000 0.507 51 Q N -1.536 118.500 119.800 0.393 0.000 2.501 51 Q HA 0.757 5.100 4.340 0.005 0.000 0.288 51 Q C -0.221 175.976 176.000 0.327 0.000 1.051 51 Q CA -1.000 55.044 55.803 0.403 0.000 0.788 51 Q CB 1.998 30.906 28.738 0.284 0.000 1.469 51 Q HN 0.223 nan 8.270 nan 0.000 0.416 52 L N 1.623 122.912 121.223 0.110 0.000 2.332 52 L HA 0.624 4.967 4.340 0.005 0.000 0.269 52 L C -2.070 174.923 176.870 0.205 0.000 1.016 52 L CA -2.050 52.836 54.840 0.077 0.000 0.809 52 L CB 1.252 43.101 42.059 -0.351 0.000 1.280 52 L HN 0.450 nan 8.230 nan 0.000 0.447 53 P HA 0.121 nan 4.420 nan 0.000 0.272 53 P C -1.510 175.827 177.300 0.061 0.000 1.230 53 P CA -0.384 62.740 63.100 0.040 0.000 0.788 53 P CB 1.195 32.761 31.700 -0.225 0.000 0.949 54 K N 1.450 121.852 120.400 0.003 0.000 2.324 54 K HA 0.535 4.858 4.320 0.005 0.000 0.253 54 K C -1.893 174.678 176.600 -0.049 0.000 0.932 54 K CA -0.711 55.467 56.287 -0.182 0.000 0.799 54 K CB 1.174 33.594 32.500 -0.133 0.000 1.154 54 K HN 0.366 nan 8.250 nan 0.000 0.425 55 F N 2.331 122.102 119.950 -0.298 0.000 2.565 55 F HA 0.379 4.910 4.527 0.005 0.000 0.313 55 F C -1.365 174.345 175.800 -0.152 0.000 1.091 55 F CA -0.365 57.528 58.000 -0.179 0.000 0.915 55 F CB 2.248 41.142 39.000 -0.177 0.000 1.208 55 F HN 0.520 nan 8.300 nan 0.000 0.453 56 Q N 3.606 122.989 119.800 -0.694 0.000 2.337 56 Q HA 0.307 4.650 4.340 0.005 0.000 0.270 56 Q C -1.906 173.754 176.000 -0.567 0.000 1.043 56 Q CA -0.954 54.578 55.803 -0.450 0.000 0.794 56 Q CB 2.460 31.042 28.738 -0.261 0.000 1.281 56 Q HN 0.496 nan 8.270 nan 0.000 0.446 57 D N 1.832 122.099 120.400 -0.221 0.000 2.420 57 D HA 0.410 5.053 4.640 0.005 0.000 0.255 57 D C 0.586 176.862 176.300 -0.041 0.000 1.185 57 D CA 0.672 54.667 54.000 -0.009 0.000 0.904 57 D CB 0.606 41.610 40.800 0.340 0.000 1.102 57 D HN 0.723 nan 8.370 nan 0.000 0.534 58 G N 4.637 113.376 108.800 -0.101 0.000 2.565 58 G HA2 -0.315 3.647 3.960 0.005 0.000 0.295 58 G HA3 -0.315 3.647 3.960 0.005 0.000 0.295 58 G C 0.562 175.422 174.900 -0.067 0.000 1.165 58 G CA 0.551 45.605 45.100 -0.077 0.000 0.977 58 G HN 0.597 nan 8.290 nan 0.000 0.546 59 D N 0.618 120.992 120.400 -0.044 0.000 2.368 59 D HA 0.237 4.880 4.640 0.005 0.000 0.218 59 D C 1.020 177.298 176.300 -0.037 0.000 1.112 59 D CA -0.160 53.817 54.000 -0.039 0.000 0.834 59 D CB 0.034 40.818 40.800 -0.026 0.000 0.953 59 D HN 0.501 nan 8.370 nan 0.000 0.505 60 L N 1.347 122.546 121.223 -0.040 0.000 2.278 60 L HA 0.278 4.621 4.340 0.005 0.000 0.287 60 L C -0.739 176.087 176.870 -0.073 0.000 1.072 60 L CA 0.147 54.958 54.840 -0.048 0.000 0.819 60 L CB 1.026 43.055 42.059 -0.051 0.000 1.176 60 L HN -0.129 nan 8.230 nan 0.000 0.435 61 T N 5.634 120.147 114.554 -0.068 0.000 2.771 61 T HA 0.530 4.883 4.350 0.005 0.000 0.281 61 T C -0.419 174.209 174.700 -0.121 0.000 0.982 61 T CA -0.440 61.592 62.100 -0.114 0.000 0.978 61 T CB 1.488 70.305 68.868 -0.086 0.000 0.930 61 T HN 0.205 nan 8.240 nan 0.000 0.447 62 L N 3.197 124.316 121.223 -0.173 0.000 2.323 62 L HA 0.682 5.024 4.340 0.005 0.000 0.265 62 L C -0.983 175.688 176.870 -0.332 0.000 1.012 62 L CA -1.059 53.708 54.840 -0.122 0.000 0.820 62 L CB 1.423 43.460 42.059 -0.037 0.000 1.334 62 L HN 0.631 nan 8.230 nan 0.000 0.427 63 Y N 0.261 120.607 120.300 0.077 0.000 2.605 63 Y HA 0.637 5.189 4.550 0.004 0.000 0.343 63 Y C -0.646 175.312 175.900 0.096 0.000 1.036 63 Y CA -0.829 57.336 58.100 0.107 0.000 1.065 63 Y CB 1.635 40.191 38.460 0.161 0.000 1.288 63 Y HN 0.471 nan 8.280 nan 0.000 0.481 64 Q N 0.131 120.078 119.800 0.244 0.000 2.554 64 Q HA -0.127 4.216 4.340 0.005 0.000 0.224 64 Q C 0.794 176.790 176.000 -0.006 0.000 1.291 64 Q CA 0.575 56.446 55.803 0.112 0.000 0.526 64 Q CB -0.915 27.889 28.738 0.110 0.000 0.663 64 Q HN 1.004 nan 8.270 nan 0.000 0.319 65 S N 1.267 116.941 115.700 -0.043 0.000 2.374 65 S HA -0.204 4.268 4.470 0.005 0.000 0.227 65 S C 1.140 175.656 174.600 -0.140 0.000 1.037 65 S CA 1.604 59.730 58.200 -0.124 0.000 1.024 65 S CB 0.009 63.140 63.200 -0.114 0.000 0.861 65 S HN 0.642 nan 8.310 nan 0.000 0.456 66 N N 1.092 119.742 118.700 -0.083 0.000 2.331 66 N HA -0.005 4.738 4.740 0.005 0.000 0.180 66 N C 1.633 177.056 175.510 -0.145 0.000 1.019 66 N CA 1.475 54.468 53.050 -0.094 0.000 0.881 66 N CB -0.727 37.747 38.487 -0.021 0.000 0.972 66 N HN 0.509 nan 8.380 nan 0.000 0.435 67 T N 1.847 116.342 114.554 -0.099 0.000 2.777 67 T HA 0.056 4.409 4.350 0.005 0.000 0.266 67 T C 2.138 176.742 174.700 -0.159 0.000 1.040 67 T CA 0.542 62.591 62.100 -0.086 0.000 1.141 67 T CB -0.018 68.844 68.868 -0.011 0.000 0.868 67 T HN 0.152 nan 8.240 nan 0.000 0.444 68 I N 0.736 121.168 120.570 -0.231 0.000 2.179 68 I HA -0.144 4.029 4.170 0.005 0.000 0.242 68 I C 2.294 178.143 176.117 -0.448 0.000 1.088 68 I CA 1.189 62.247 61.300 -0.404 0.000 1.357 68 I CB -0.416 37.236 38.000 -0.581 0.000 1.051 68 I HN 0.191 nan 8.210 nan 0.000 0.409 69 L N 0.178 121.145 121.223 -0.426 0.000 2.017 69 L HA -0.213 4.130 4.340 0.005 0.000 0.208 69 L C 2.831 179.218 176.870 -0.805 0.000 1.073 69 L CA 1.509 56.048 54.840 -0.502 0.000 0.745 69 L CB -0.510 41.344 42.059 -0.342 0.000 0.894 69 L HN 0.182 nan 8.230 nan 0.000 0.432 70 R N -1.311 118.700 120.500 -0.814 0.000 2.096 70 R HA -0.207 4.135 4.340 0.005 0.000 0.235 70 R C 2.292 178.407 176.300 -0.309 0.000 1.127 70 R CA 1.432 57.038 56.100 -0.823 0.000 0.968 70 R CB -0.476 29.606 30.300 -0.363 0.000 0.861 70 R HN 0.388 nan 8.270 nan 0.000 0.440 71 H N 0.613 119.514 119.070 -0.282 0.000 2.321 71 H HA -0.085 4.474 4.556 0.004 0.000 0.300 71 H C 1.691 176.932 175.328 -0.145 0.000 1.087 71 H CA 1.412 57.372 56.048 -0.147 0.000 1.319 71 H CB -0.035 29.652 29.762 -0.126 0.000 1.379 71 H HN -0.021 nan 8.280 nan 0.000 0.501 72 L N 0.211 121.215 121.223 -0.365 0.000 2.093 72 L HA 0.013 4.356 4.340 0.005 0.000 0.208 72 L C 2.753 179.473 176.870 -0.249 0.000 1.085 72 L CA 1.815 56.428 54.840 -0.377 0.000 0.755 72 L CB -1.432 40.371 42.059 -0.426 0.000 0.904 72 L HN 0.570 nan 8.230 nan 0.000 0.435 73 G N -1.324 107.323 108.800 -0.256 0.000 2.422 73 G HA2 -0.299 3.664 3.960 0.005 0.000 0.218 73 G HA3 -0.299 3.664 3.960 0.005 0.000 0.218 73 G C 1.945 176.927 174.900 0.137 0.000 1.146 73 G CA 0.778 45.850 45.100 -0.047 0.000 0.769 73 G HN 0.280 nan 8.290 nan 0.000 0.547 74 R N 0.056 120.633 120.500 0.129 0.000 2.062 74 R HA -0.048 4.295 4.340 0.005 0.000 0.229 74 R C 3.011 179.308 176.300 -0.006 0.000 1.128 74 R CA 1.926 58.104 56.100 0.130 0.000 0.960 74 R CB -0.384 29.965 30.300 0.081 0.000 0.855 74 R HN 0.467 nan 8.270 nan 0.000 0.432 75 T N -1.635 112.842 114.554 -0.130 0.000 2.985 75 T HA -0.023 4.330 4.350 0.005 0.000 0.266 75 T C 1.385 176.056 174.700 -0.048 0.000 1.076 75 T CA 0.610 62.642 62.100 -0.115 0.000 1.135 75 T CB 0.093 68.828 68.868 -0.223 0.000 0.890 75 T HN 0.050 nan 8.240 nan 0.000 0.480 76 L N 1.047 122.241 121.223 -0.049 0.000 2.607 76 L HA 0.506 4.849 4.340 0.005 0.000 0.228 76 L C 1.722 178.596 176.870 0.008 0.000 1.123 76 L CA 0.436 55.266 54.840 -0.017 0.000 0.890 76 L CB -0.540 41.493 42.059 -0.044 0.000 1.103 76 L HN 0.616 nan 8.230 nan 0.000 0.468 77 G N 0.555 109.373 108.800 0.031 0.000 2.256 77 G HA2 -0.255 3.708 3.960 0.005 0.000 0.272 77 G HA3 -0.255 3.708 3.960 0.005 0.000 0.272 77 G C 0.322 175.259 174.900 0.062 0.000 1.076 77 G CA 0.307 45.438 45.100 0.051 0.000 0.882 77 G HN 0.314 nan 8.290 nan 0.000 0.497 78 L N -0.848 120.436 121.223 0.102 0.000 3.141 78 L HA 0.410 4.753 4.340 0.005 0.000 0.263 78 L C 0.354 177.328 176.870 0.173 0.000 1.312 78 L CA -0.592 54.301 54.840 0.088 0.000 1.012 78 L CB 0.321 42.438 42.059 0.096 0.000 1.408 78 L HN 0.187 nan 8.230 nan 0.000 0.559 79 Y N 1.171 121.527 120.300 0.093 0.000 2.672 79 Y HA 0.538 5.091 4.550 0.005 0.000 0.272 79 Y C 0.907 176.833 175.900 0.044 0.000 1.055 79 Y CA -0.564 57.618 58.100 0.137 0.000 1.151 79 Y CB 0.699 39.263 38.460 0.173 0.000 1.190 79 Y HN 0.321 nan 8.280 nan 0.000 0.574 80 G N 1.308 110.205 108.800 0.160 0.000 2.781 80 G HA2 -0.278 3.685 3.960 0.005 0.000 0.683 80 G HA3 -0.278 3.685 3.960 0.005 0.000 0.683 80 G C 0.624 175.565 174.900 0.069 0.000 1.390 80 G CA -0.139 45.018 45.100 0.094 0.000 0.850 80 G HN 0.464 nan 8.290 nan 0.000 0.557 81 K N -0.460 119.964 120.400 0.041 0.000 2.356 81 K HA 0.305 4.628 4.320 0.005 0.000 0.195 81 K C 0.528 177.141 176.600 0.021 0.000 1.037 81 K CA 1.440 57.743 56.287 0.028 0.000 1.014 81 K CB 0.251 32.764 32.500 0.022 0.000 0.815 81 K HN 0.849 nan 8.250 nan 0.000 0.507 82 D N -0.997 119.417 120.400 0.022 0.000 2.759 82 D HA 0.023 4.665 4.640 0.005 0.000 0.321 82 D C 0.338 176.641 176.300 0.006 0.000 1.267 82 D CA -0.807 53.198 54.000 0.009 0.000 0.933 82 D CB 0.658 41.463 40.800 0.008 0.000 1.431 82 D HN -0.114 nan 8.370 nan 0.000 0.504 83 Q N -0.829 118.967 119.800 -0.007 0.000 2.124 83 Q HA -0.215 4.127 4.340 0.005 0.000 0.202 83 Q C 1.809 177.814 176.000 0.008 0.000 0.977 83 Q CA 1.685 57.481 55.803 -0.012 0.000 0.850 83 Q CB -0.024 28.704 28.738 -0.017 0.000 0.901 83 Q HN 0.605 nan 8.270 nan 0.000 0.429 84 Q N 0.944 120.751 119.800 0.012 0.000 2.084 84 Q HA -0.210 4.132 4.340 0.005 0.000 0.202 84 Q C 1.635 177.652 176.000 0.028 0.000 0.978 84 Q CA 1.377 57.190 55.803 0.017 0.000 0.844 84 Q CB 0.152 28.898 28.738 0.012 0.000 0.898 84 Q HN 0.384 nan 8.270 nan 0.000 0.426 85 E N -0.196 120.024 120.200 0.034 0.000 2.106 85 E HA -0.154 4.199 4.350 0.005 0.000 0.192 85 E C 1.935 178.584 176.600 0.082 0.000 0.984 85 E CA 0.708 57.134 56.400 0.044 0.000 0.806 85 E CB -0.087 29.638 29.700 0.042 0.000 0.750 85 E HN 0.488 nan 8.360 nan 0.000 0.458 86 A N 1.624 124.510 122.820 0.110 0.000 1.902 86 A HA -0.141 4.182 4.320 0.005 0.000 0.217 86 A C 2.394 180.108 177.584 0.215 0.000 1.181 86 A CA 1.726 53.897 52.037 0.223 0.000 0.623 86 A CB -0.549 18.471 19.000 0.034 0.000 0.818 86 A HN 0.290 nan 8.150 nan 0.000 0.443 87 A N -0.338 122.547 122.820 0.109 0.000 1.930 87 A HA 0.002 4.325 4.320 0.005 0.000 0.217 87 A C 2.138 179.768 177.584 0.077 0.000 1.175 87 A CA 1.437 53.529 52.037 0.092 0.000 0.627 87 A CB -0.542 18.488 19.000 0.050 0.000 0.815 87 A HN 0.477 nan 8.150 nan 0.000 0.443 88 L N -0.675 120.580 121.223 0.052 0.000 2.156 88 L HA -0.112 4.231 4.340 0.005 0.000 0.208 88 L C 2.439 179.310 176.870 0.001 0.000 1.095 88 L CA 0.675 55.528 54.840 0.022 0.000 0.770 88 L CB -0.510 41.555 42.059 0.009 0.000 0.914 88 L HN 0.220 nan 8.230 nan 0.000 0.439 89 V N -0.246 119.667 119.914 -0.002 0.000 2.343 89 V HA -0.279 3.844 4.120 0.005 0.000 0.247 89 V C 2.131 178.152 176.094 -0.121 0.000 1.051 89 V CA 1.802 64.016 62.300 -0.142 0.000 1.036 89 V CB -0.442 31.254 31.823 -0.211 0.000 0.654 89 V HN 0.417 nan 8.190 nan 0.000 0.451 90 D N -0.599 119.849 120.400 0.080 0.000 2.117 90 D HA -0.195 4.448 4.640 0.005 0.000 0.197 90 D C 2.068 178.417 176.300 0.083 0.000 0.987 90 D CA 1.539 55.631 54.000 0.153 0.000 0.829 90 D CB -0.225 40.706 40.800 0.219 0.000 0.961 90 D HN 0.381 nan 8.370 nan 0.000 0.460 91 M N 0.262 119.895 119.600 0.055 0.000 2.159 91 M HA -0.158 4.325 4.480 0.005 0.000 0.263 91 M C 1.847 178.170 176.300 0.038 0.000 1.063 91 M CA 1.105 56.427 55.300 0.037 0.000 1.110 91 M CB 0.169 32.779 32.600 0.017 0.000 1.374 91 M HN -0.150 nan 8.290 nan 0.000 0.411 92 V N 0.737 120.666 119.914 0.025 0.000 2.323 92 V HA -0.253 3.870 4.120 0.005 0.000 0.244 92 V C 1.974 178.121 176.094 0.088 0.000 1.041 92 V CA 2.168 64.513 62.300 0.075 0.000 1.025 92 V CB -1.043 30.787 31.823 0.013 0.000 0.656 92 V HN 0.564 nan 8.190 nan 0.000 0.451 93 N N 0.375 119.082 118.700 0.012 0.000 2.120 93 N HA -0.189 4.554 4.740 0.005 0.000 0.188 93 N C 1.465 177.032 175.510 0.094 0.000 1.024 93 N CA 1.590 54.668 53.050 0.047 0.000 0.852 93 N CB -0.178 38.379 38.487 0.117 0.000 1.003 93 N HN 0.415 nan 8.380 nan 0.000 0.424 94 D N -0.990 119.467 120.400 0.096 0.000 2.144 94 D HA -0.049 4.593 4.640 0.005 0.000 0.199 94 D C 1.837 178.198 176.300 0.102 0.000 0.984 94 D CA 1.199 55.252 54.000 0.089 0.000 0.834 94 D CB -0.764 40.079 40.800 0.072 0.000 0.955 94 D HN 0.436 nan 8.370 nan 0.000 0.465 95 G N 0.478 109.357 108.800 0.132 0.000 2.402 95 G HA2 -0.188 3.775 3.960 0.005 0.000 0.216 95 G HA3 -0.188 3.775 3.960 0.005 0.000 0.216 95 G C 1.852 176.936 174.900 0.306 0.000 1.162 95 G CA 0.670 45.883 45.100 0.189 0.000 0.777 95 G HN 0.229 nan 8.290 nan 0.000 0.539 96 V N 1.002 121.064 119.914 0.246 0.000 2.295 96 V HA -0.175 3.947 4.120 0.005 0.000 0.246 96 V C 2.685 178.832 176.094 0.088 0.000 1.049 96 V CA 2.350 64.693 62.300 0.072 0.000 1.024 96 V CB -0.355 31.430 31.823 -0.063 0.000 0.648 96 V HN 0.495 nan 8.190 nan 0.000 0.447 97 E N 0.551 120.807 120.200 0.093 0.000 2.110 97 E HA -0.236 4.117 4.350 0.005 0.000 0.193 97 E C 1.776 178.441 176.600 0.109 0.000 0.988 97 E CA 1.679 58.133 56.400 0.091 0.000 0.804 97 E CB -0.380 29.367 29.700 0.078 0.000 0.745 97 E HN 0.584 nan 8.360 nan 0.000 0.458 98 D N -0.353 120.115 120.400 0.113 0.000 2.097 98 D HA -0.143 4.500 4.640 0.005 0.000 0.195 98 D C 1.829 178.215 176.300 0.143 0.000 0.989 98 D CA 0.940 55.007 54.000 0.111 0.000 0.827 98 D CB -0.286 40.568 40.800 0.089 0.000 0.966 98 D HN 0.233 nan 8.370 nan 0.000 0.456 99 L N 0.881 122.202 121.223 0.163 0.000 2.156 99 L HA -0.011 4.332 4.340 0.005 0.000 0.208 99 L C 2.186 179.222 176.870 0.277 0.000 1.095 99 L CA 1.366 56.326 54.840 0.200 0.000 0.770 99 L CB -0.394 41.761 42.059 0.160 0.000 0.914 99 L HN -0.142 nan 8.230 nan 0.000 0.439 100 R N -1.422 119.207 120.500 0.215 0.000 2.096 100 R HA -0.180 4.162 4.340 0.005 0.000 0.235 100 R C 2.325 178.798 176.300 0.288 0.000 1.127 100 R CA 1.879 58.123 56.100 0.239 0.000 0.968 100 R CB -0.596 29.791 30.300 0.145 0.000 0.861 100 R HN 0.496 nan 8.270 nan 0.000 0.440 101 C N 0.732 120.163 119.300 0.219 0.000 2.425 101 C HA -0.037 4.426 4.460 0.005 0.000 0.277 101 C C 2.360 177.484 174.990 0.225 0.000 1.280 101 C CA 0.848 59.983 59.018 0.195 0.000 1.744 101 C CB -0.574 27.249 27.740 0.139 0.000 1.989 101 C HN 0.514 nan 8.230 nan 0.000 0.491 102 K N -0.450 120.111 120.400 0.270 0.000 2.057 102 K HA -0.169 4.154 4.320 0.005 0.000 0.206 102 K C 1.935 178.760 176.600 0.376 0.000 1.050 102 K CA 1.568 58.050 56.287 0.325 0.000 0.935 102 K CB -0.401 32.318 32.500 0.365 0.000 0.715 102 K HN 0.656 nan 8.250 nan 0.000 0.439 103 Y N 1.713 122.185 120.300 0.287 0.000 2.145 103 Y HA -0.196 4.356 4.550 0.003 0.000 0.286 103 Y C 1.865 177.763 175.900 -0.004 0.000 1.145 103 Y CA 1.381 59.521 58.100 0.067 0.000 1.148 103 Y CB -0.146 38.393 38.460 0.130 0.000 0.981 103 Y HN -0.081 nan 8.280 nan 0.000 0.507 104 I N -0.736 119.965 120.570 0.218 0.000 2.286 104 I HA -0.310 3.863 4.170 0.005 0.000 0.248 104 I C 2.794 178.995 176.117 0.139 0.000 1.115 104 I CA 1.592 63.007 61.300 0.191 0.000 1.392 104 I CB -0.563 37.627 38.000 0.315 0.000 1.065 104 I HN 0.258 nan 8.210 nan 0.000 0.418 105 S N 0.856 116.624 115.700 0.113 0.000 2.356 105 S HA -0.194 4.278 4.470 0.005 0.000 0.223 105 S C 2.001 176.610 174.600 0.016 0.000 1.032 105 S CA 1.439 59.695 58.200 0.093 0.000 1.005 105 S CB -0.327 62.936 63.200 0.105 0.000 0.867 105 S HN 0.336 nan 8.310 nan 0.000 0.449 106 L N 2.042 123.212 121.223 -0.088 0.000 1.970 106 L HA -0.059 4.284 4.340 0.005 0.000 0.212 106 L C 2.095 178.856 176.870 -0.181 0.000 1.071 106 L CA 1.873 56.597 54.840 -0.194 0.000 0.751 106 L CB -0.789 40.971 42.059 -0.500 0.000 0.889 106 L HN 0.293 nan 8.230 nan 0.000 0.432 107 I N -0.869 119.489 120.570 -0.353 0.000 2.151 107 I HA -0.340 3.833 4.170 0.005 0.000 0.243 107 I C 2.444 178.307 176.117 -0.424 0.000 1.080 107 I CA 1.933 62.967 61.300 -0.442 0.000 1.339 107 I CB -1.381 36.124 38.000 -0.825 0.000 1.039 107 I HN 0.359 nan 8.210 nan 0.000 0.409 108 Y N -0.145 120.090 120.300 -0.108 0.000 2.503 108 Y HA 0.029 4.582 4.550 0.005 0.000 0.277 108 Y C 2.608 178.485 175.900 -0.038 0.000 1.102 108 Y CA 0.708 58.765 58.100 -0.072 0.000 1.261 108 Y CB -0.508 37.915 38.460 -0.061 0.000 1.096 108 Y HN 0.022 nan 8.280 nan 0.000 0.546 109 T N -0.025 114.593 114.554 0.107 0.000 2.904 109 T HA -0.018 4.335 4.350 0.005 0.000 0.243 109 T C 0.461 175.187 174.700 0.043 0.000 1.024 109 T CA 1.118 63.260 62.100 0.071 0.000 1.158 109 T CB -0.308 68.598 68.868 0.063 0.000 0.867 109 T HN 0.500 nan 8.240 nan 0.000 0.429 110 N N -0.240 118.476 118.700 0.027 0.000 2.697 110 N HA 0.211 4.954 4.740 0.005 0.000 0.253 110 N C 0.175 175.685 175.510 -0.001 0.000 1.604 110 N CA -0.423 52.639 53.050 0.019 0.000 0.772 110 N CB -0.092 38.402 38.487 0.012 0.000 1.267 110 N HN 0.081 nan 8.380 nan 0.000 0.510 111 Y N 1.366 121.597 120.300 -0.115 0.000 2.114 111 Y HA -0.180 4.380 4.550 0.017 0.000 0.284 111 Y C 1.811 177.653 175.900 -0.098 0.000 1.143 111 Y CA 1.917 59.926 58.100 -0.152 0.000 1.135 111 Y CB 0.223 38.570 38.460 -0.189 0.000 0.980 111 Y HN 0.369 nan 8.280 nan 0.000 0.499 112 E N 0.231 120.460 120.200 0.048 0.000 2.038 112 E HA -0.202 4.151 4.350 0.005 0.000 0.195 112 E C 2.361 178.918 176.600 -0.073 0.000 1.000 112 E CA 1.688 58.082 56.400 -0.010 0.000 0.803 112 E CB -0.699 29.030 29.700 0.049 0.000 0.750 112 E HN 0.547 nan 8.360 nan 0.000 0.448 113 A N 0.147 122.941 122.820 -0.043 0.000 1.872 113 A HA 0.017 4.340 4.320 0.005 0.000 0.214 113 A C 2.313 179.868 177.584 -0.047 0.000 1.187 113 A CA 1.609 53.626 52.037 -0.035 0.000 0.614 113 A CB -0.878 18.116 19.000 -0.011 0.000 0.826 113 A HN 0.333 nan 8.150 nan 0.000 0.442 114 G N -1.063 107.701 108.800 -0.059 0.000 3.042 114 G HA2 0.031 3.994 3.960 0.005 0.000 0.212 114 G HA3 0.031 3.994 3.960 0.005 0.000 0.212 114 G C 1.301 176.169 174.900 -0.053 0.000 1.166 114 G CA 0.668 45.748 45.100 -0.034 0.000 0.767 114 G HN 0.543 nan 8.290 nan 0.000 0.546 115 K N 0.675 120.964 120.400 -0.185 0.000 2.097 115 K HA -0.120 4.203 4.320 0.005 0.000 0.206 115 K C 1.584 178.153 176.600 -0.051 0.000 1.049 115 K CA 1.495 57.643 56.287 -0.232 0.000 0.933 115 K CB 0.012 32.205 32.500 -0.513 0.000 0.717 115 K HN 0.095 nan 8.250 nan 0.000 0.442 116 D N 1.026 121.401 120.400 -0.041 0.000 2.097 116 D HA -0.133 4.510 4.640 0.005 0.000 0.197 116 D C 1.536 177.860 176.300 0.038 0.000 0.984 116 D CA 1.119 55.119 54.000 0.001 0.000 0.826 116 D CB -0.275 40.519 40.800 -0.010 0.000 0.973 116 D HN 0.241 nan 8.370 nan 0.000 0.460 117 D N -0.252 120.174 120.400 0.043 0.000 2.097 117 D HA -0.164 4.479 4.640 0.005 0.000 0.195 117 D C 1.932 178.275 176.300 0.071 0.000 0.989 117 D CA 0.621 54.649 54.000 0.047 0.000 0.827 117 D CB -0.579 40.247 40.800 0.044 0.000 0.966 117 D HN 0.253 nan 8.370 nan 0.000 0.456 118 Y N 1.545 121.843 120.300 -0.003 0.000 2.081 118 Y HA -0.268 4.284 4.550 0.003 0.000 0.280 118 Y C 2.246 178.177 175.900 0.052 0.000 1.163 118 Y CA 1.388 59.504 58.100 0.026 0.000 1.135 118 Y CB -0.342 38.122 38.460 0.008 0.000 0.970 118 Y HN -0.184 nan 8.280 nan 0.000 0.498 119 V N 0.496 120.551 119.914 0.236 0.000 2.594 119 V HA -0.281 3.842 4.120 0.005 0.000 0.253 119 V C 2.050 178.186 176.094 0.070 0.000 1.069 119 V CA 2.128 64.530 62.300 0.170 0.000 1.082 119 V CB -0.562 31.351 31.823 0.149 0.000 0.680 119 V HN 0.368 nan 8.190 nan 0.000 0.469 120 K N 0.562 120.986 120.400 0.039 0.000 2.103 120 K HA 0.038 4.361 4.320 0.005 0.000 0.204 120 K C 2.165 178.762 176.600 -0.006 0.000 1.052 120 K CA 1.304 57.603 56.287 0.019 0.000 0.945 120 K CB -0.275 32.234 32.500 0.015 0.000 0.722 120 K HN 0.455 nan 8.250 nan 0.000 0.443 121 A N 1.228 124.017 122.820 -0.051 0.000 2.169 121 A HA 0.027 4.349 4.320 0.005 0.000 0.212 121 A C 1.930 179.449 177.584 -0.110 0.000 1.153 121 A CA 0.350 52.336 52.037 -0.085 0.000 0.756 121 A CB -0.375 18.551 19.000 -0.123 0.000 0.813 121 A HN 0.163 nan 8.150 nan 0.000 0.471 122 L N -0.075 121.078 121.223 -0.118 0.000 1.997 122 L HA -0.177 4.166 4.340 0.005 0.000 0.216 122 L C -0.472 176.395 176.870 -0.005 0.000 1.074 122 L CA 2.214 57.001 54.840 -0.088 0.000 0.763 122 L CB -1.226 40.846 42.059 0.022 0.000 0.890 122 L HN 0.243 nan 8.230 nan 0.000 0.434 123 P HA -0.167 nan 4.420 nan 0.000 0.216 123 P C 1.419 178.810 177.300 0.151 0.000 1.153 123 P CA 1.814 65.063 63.100 0.249 0.000 0.858 123 P CB -0.253 31.580 31.700 0.221 0.000 0.789 124 G N -0.563 108.267 108.800 0.049 0.000 2.432 124 G HA2 -0.235 3.727 3.960 0.005 0.000 0.219 124 G HA3 -0.235 3.727 3.960 0.005 0.000 0.219 124 G C 1.529 176.396 174.900 -0.055 0.000 1.135 124 G CA 0.531 45.632 45.100 0.002 0.000 0.767 124 G HN 0.242 nan 8.290 nan 0.000 0.550 125 Q N -0.194 119.559 119.800 -0.079 0.000 2.245 125 Q HA 0.179 4.521 4.340 0.005 0.000 0.201 125 Q C 2.612 178.551 176.000 -0.102 0.000 0.955 125 Q CA 0.470 56.215 55.803 -0.098 0.000 0.870 125 Q CB -0.055 28.622 28.738 -0.103 0.000 0.945 125 Q HN 0.501 nan 8.270 nan 0.000 0.461 126 L N 0.002 121.124 121.223 -0.168 0.000 2.375 126 L HA -0.003 4.340 4.340 0.005 0.000 0.215 126 L C 2.342 178.964 176.870 -0.413 0.000 1.108 126 L CA 0.329 55.000 54.840 -0.282 0.000 0.830 126 L CB -0.188 41.483 42.059 -0.645 0.000 0.959 126 L HN 0.092 nan 8.230 nan 0.000 0.457 127 K N 0.680 120.909 120.400 -0.284 0.000 2.059 127 K HA -0.204 4.119 4.320 0.005 0.000 0.212 127 K C -0.432 176.062 176.600 -0.178 0.000 1.050 127 K CA 1.882 58.110 56.287 -0.098 0.000 0.927 127 K CB -0.827 31.697 32.500 0.041 0.000 0.714 127 K HN 0.179 nan 8.250 nan 0.000 0.447 128 P HA -0.169 nan 4.420 nan 0.000 0.216 128 P C 0.789 177.818 177.300 -0.452 0.000 1.150 128 P CA 1.377 64.215 63.100 -0.437 0.000 0.843 128 P CB -0.011 31.296 31.700 -0.655 0.000 0.787 129 F N -0.518 119.317 119.950 -0.192 0.000 2.259 129 F HA -0.078 4.450 4.527 0.002 0.000 0.298 129 F C 2.425 178.095 175.800 -0.218 0.000 1.088 129 F CA 1.030 58.897 58.000 -0.221 0.000 1.358 129 F CB -1.226 37.614 39.000 -0.266 0.000 1.040 129 F HN -0.055 nan 8.300 nan 0.000 0.505 130 E N 0.347 120.518 120.200 -0.050 0.000 2.072 130 E HA -0.142 4.211 4.350 0.005 0.000 0.191 130 E C 2.038 178.631 176.600 -0.012 0.000 0.985 130 E CA 1.986 58.383 56.400 -0.005 0.000 0.801 130 E CB -0.468 29.312 29.700 0.133 0.000 0.750 130 E HN 0.234 nan 8.360 nan 0.000 0.452 131 T N 0.798 115.328 114.554 -0.040 0.000 2.777 131 T HA -0.076 4.277 4.350 0.005 0.000 0.266 131 T C 1.840 176.505 174.700 -0.059 0.000 1.040 131 T CA 1.220 63.292 62.100 -0.046 0.000 1.141 131 T CB -0.266 68.561 68.868 -0.068 0.000 0.868 131 T HN 0.111 nan 8.240 nan 0.000 0.444 132 L N 0.258 121.433 121.223 -0.080 0.000 2.012 132 L HA -0.100 4.243 4.340 0.005 0.000 0.210 132 L C 2.458 179.290 176.870 -0.063 0.000 1.073 132 L CA 0.813 55.612 54.840 -0.068 0.000 0.748 132 L CB -0.530 41.492 42.059 -0.061 0.000 0.891 132 L HN 0.205 nan 8.230 nan 0.000 0.431 133 L N -0.047 121.126 121.223 -0.083 0.000 2.017 133 L HA -0.218 4.125 4.340 0.005 0.000 0.208 133 L C 2.931 179.769 176.870 -0.054 0.000 1.073 133 L CA 2.229 57.010 54.840 -0.099 0.000 0.745 133 L CB -0.860 41.111 42.059 -0.148 0.000 0.894 133 L HN 0.423 nan 8.230 nan 0.000 0.432 134 S N -1.625 114.053 115.700 -0.037 0.000 2.419 134 S HA -0.241 4.232 4.470 0.005 0.000 0.233 134 S C 1.754 176.341 174.600 -0.022 0.000 1.016 134 S CA 1.145 59.333 58.200 -0.021 0.000 0.974 134 S CB -0.491 62.703 63.200 -0.010 0.000 0.786 134 S HN 0.636 nan 8.310 nan 0.000 0.492 135 Q N 0.746 120.529 119.800 -0.027 0.000 2.451 135 Q HA 0.227 4.570 4.340 0.005 0.000 0.206 135 Q C 0.014 176.004 176.000 -0.018 0.000 0.947 135 Q CA 0.174 55.964 55.803 -0.022 0.000 0.937 135 Q CB -0.060 28.662 28.738 -0.026 0.000 1.025 135 Q HN 0.540 nan 8.270 nan 0.000 0.511 136 N N 0.890 119.578 118.700 -0.020 0.000 2.621 136 N HA 0.056 4.799 4.740 0.005 0.000 0.237 136 N C -1.094 174.408 175.510 -0.012 0.000 0.997 136 N CA -0.067 52.976 53.050 -0.011 0.000 0.918 136 N CB 0.350 38.832 38.487 -0.008 0.000 1.122 136 N HN -0.009 nan 8.380 nan 0.000 0.510 137 Q N 2.250 122.045 119.800 -0.008 0.000 2.435 137 Q HA -0.220 4.123 4.340 0.005 0.000 0.286 137 Q C 0.690 176.680 176.000 -0.017 0.000 1.229 137 Q CA 0.886 56.683 55.803 -0.010 0.000 0.884 137 Q CB -1.776 26.957 28.738 -0.008 0.000 1.245 137 Q HN 0.981 nan 8.270 nan 0.000 0.488 138 G N -1.683 107.107 108.800 -0.016 0.000 2.179 138 G HA2 -0.147 3.816 3.960 0.005 0.000 0.257 138 G HA3 -0.147 3.816 3.960 0.005 0.000 0.257 138 G C 0.728 175.616 174.900 -0.020 0.000 1.010 138 G CA 0.659 45.749 45.100 -0.016 0.000 0.736 138 G HN 1.614 nan 8.290 nan 0.000 0.513 139 G N -1.047 107.737 108.800 -0.028 0.000 2.153 139 G HA2 -0.305 3.658 3.960 0.005 0.000 0.252 139 G HA3 -0.305 3.658 3.960 0.005 0.000 0.252 139 G C 1.070 175.952 174.900 -0.031 0.000 0.994 139 G CA 1.302 46.382 45.100 -0.032 0.000 0.698 139 G HN 0.823 nan 8.290 nan 0.000 0.521 140 K N -0.140 120.231 120.400 -0.047 0.000 2.400 140 K HA 0.083 4.406 4.320 0.005 0.000 0.194 140 K C 2.028 178.538 176.600 -0.150 0.000 1.033 140 K CA 1.530 57.773 56.287 -0.072 0.000 1.021 140 K CB 0.209 32.675 32.500 -0.056 0.000 0.808 140 K HN 0.708 nan 8.250 nan 0.000 0.505 141 T N -1.828 112.615 114.554 -0.184 0.000 1.944 141 T HA 0.338 4.691 4.350 0.005 0.000 0.177 141 T C 0.520 174.871 174.700 -0.581 0.000 0.694 141 T CA -0.462 61.374 62.100 -0.439 0.000 1.337 141 T CB -0.167 68.561 68.868 -0.233 0.000 3.196 141 T HN -0.143 nan 8.240 nan 0.000 0.405 142 F N -0.445 119.542 119.950 0.061 0.000 2.535 142 F HA 0.634 5.163 4.527 0.004 0.000 0.367 142 F C 1.487 177.318 175.800 0.052 0.000 1.096 142 F CA -1.402 56.663 58.000 0.109 0.000 1.088 142 F CB 0.346 39.353 39.000 0.012 0.000 1.387 142 F HN 0.206 nan 8.300 nan 0.000 0.494 143 I N 0.320 121.029 120.570 0.233 0.000 2.394 143 I HA -0.016 4.157 4.170 0.005 0.000 0.251 143 I C 0.024 176.146 176.117 0.008 0.000 1.136 143 I CA 1.322 62.616 61.300 -0.009 0.000 1.425 143 I CB 0.020 37.973 38.000 -0.078 0.000 1.079 143 I HN 0.088 nan 8.210 nan 0.000 0.425 144 V N 0.818 120.759 119.914 0.045 0.000 2.569 144 V HA 0.707 4.830 4.120 0.005 0.000 0.301 144 V C 0.292 176.422 176.094 0.059 0.000 1.044 144 V CA -0.307 62.006 62.300 0.022 0.000 0.874 144 V CB 0.608 32.416 31.823 -0.025 0.000 1.002 144 V HN 0.595 nan 8.190 nan 0.000 0.424 145 G N 4.995 113.832 108.800 0.061 0.000 2.645 145 G HA2 -0.182 3.780 3.960 0.005 0.000 0.246 145 G HA3 -0.182 3.780 3.960 0.005 0.000 0.246 145 G C 0.002 174.992 174.900 0.149 0.000 1.322 145 G CA 0.417 45.562 45.100 0.076 0.000 0.898 145 G HN 1.123 nan 8.290 nan 0.000 0.573 146 D N -0.151 120.339 120.400 0.150 0.000 2.440 146 D HA 0.243 4.886 4.640 0.005 0.000 0.216 146 D C 0.901 177.390 176.300 0.314 0.000 1.150 146 D CA 0.845 54.990 54.000 0.241 0.000 0.832 146 D CB 0.018 40.899 40.800 0.134 0.000 0.992 146 D HN 1.028 nan 8.370 nan 0.000 0.502 147 Q N -0.509 119.353 119.800 0.104 0.000 2.413 147 Q HA 0.455 4.798 4.340 0.005 0.000 0.276 147 Q C -0.718 174.820 176.000 -0.770 0.000 1.099 147 Q CA -1.130 54.525 55.803 -0.246 0.000 0.814 147 Q CB 2.081 30.741 28.738 -0.129 0.000 1.379 147 Q HN 0.108 nan 8.270 nan 0.000 0.436 148 I N 2.253 122.033 120.570 -1.317 0.000 2.696 148 I HA 0.168 4.341 4.170 0.005 0.000 0.284 148 I C -0.338 175.483 176.117 -0.494 0.000 1.129 148 I CA 0.323 60.898 61.300 -1.209 0.000 1.410 148 I CB 0.869 38.240 38.000 -1.049 0.000 1.399 148 I HN 0.958 nan 8.210 nan 0.000 0.579 149 S N 4.992 120.463 115.700 -0.382 0.000 2.704 149 S HA 0.362 4.835 4.470 0.005 0.000 0.296 149 S C 0.522 175.008 174.600 -0.189 0.000 1.138 149 S CA -0.688 57.362 58.200 -0.250 0.000 0.875 149 S CB 1.154 64.151 63.200 -0.338 0.000 1.151 149 S HN 0.636 nan 8.310 nan 0.000 0.500 150 F N -0.042 119.844 119.950 -0.107 0.000 2.293 150 F HA 0.272 4.802 4.527 0.004 0.000 0.300 150 F C 2.175 177.952 175.800 -0.039 0.000 1.086 150 F CA 0.603 58.589 58.000 -0.024 0.000 1.375 150 F CB -1.022 37.869 39.000 -0.182 0.000 1.045 150 F HN 0.629 nan 8.300 nan 0.000 0.516 151 A N 0.679 123.042 122.820 -0.761 0.000 2.015 151 A HA -0.145 4.178 4.320 0.005 0.000 0.219 151 A C 2.021 179.483 177.584 -0.203 0.000 1.163 151 A CA 1.674 53.434 52.037 -0.461 0.000 0.646 151 A CB -0.910 17.757 19.000 -0.555 0.000 0.806 151 A HN 0.464 nan 8.150 nan 0.000 0.448 152 D N -1.033 119.237 120.400 -0.217 0.000 2.097 152 D HA -0.161 4.481 4.640 0.005 0.000 0.195 152 D C 1.624 177.816 176.300 -0.179 0.000 0.989 152 D CA 1.513 55.427 54.000 -0.144 0.000 0.827 152 D CB -0.263 40.374 40.800 -0.272 0.000 0.966 152 D HN 0.613 nan 8.370 nan 0.000 0.456 153 Y N 1.002 121.269 120.300 -0.055 0.000 2.242 153 Y HA -0.127 4.426 4.550 0.004 0.000 0.291 153 Y C 2.265 178.137 175.900 -0.047 0.000 1.137 153 Y CA 0.748 58.813 58.100 -0.058 0.000 1.181 153 Y CB -0.531 37.880 38.460 -0.082 0.000 0.989 153 Y HN -0.054 nan 8.280 nan 0.000 0.527 154 N N 0.436 119.194 118.700 0.098 0.000 2.142 154 N HA -0.138 4.605 4.740 0.005 0.000 0.186 154 N C 1.783 177.275 175.510 -0.031 0.000 1.023 154 N CA 0.871 53.942 53.050 0.036 0.000 0.852 154 N CB -0.416 38.095 38.487 0.040 0.000 0.998 154 N HN 0.305 nan 8.380 nan 0.000 0.424 155 L N 0.312 121.490 121.223 -0.075 0.000 2.056 155 L HA 0.018 4.361 4.340 0.005 0.000 0.207 155 L C 2.078 178.911 176.870 -0.062 0.000 1.078 155 L CA 1.230 55.972 54.840 -0.163 0.000 0.749 155 L CB -0.998 40.942 42.059 -0.197 0.000 0.901 155 L HN 0.227 nan 8.230 nan 0.000 0.433 156 L N -0.051 121.181 121.223 0.016 0.000 2.012 156 L HA -0.252 4.091 4.340 0.005 0.000 0.210 156 L C 2.179 179.060 176.870 0.018 0.000 1.073 156 L CA 2.391 57.239 54.840 0.012 0.000 0.748 156 L CB -0.985 41.045 42.059 -0.048 0.000 0.891 156 L HN 0.539 nan 8.230 nan 0.000 0.431 157 D N -1.105 119.314 120.400 0.033 0.000 2.097 157 D HA -0.255 4.388 4.640 0.005 0.000 0.195 157 D C 2.169 178.475 176.300 0.011 0.000 0.989 157 D CA 1.529 55.559 54.000 0.050 0.000 0.827 157 D CB -0.189 40.649 40.800 0.063 0.000 0.966 157 D HN 0.313 nan 8.370 nan 0.000 0.456 158 L N 0.060 121.267 121.223 -0.026 0.000 2.042 158 L HA -0.087 4.255 4.340 0.005 0.000 0.210 158 L C 2.157 179.068 176.870 0.069 0.000 1.076 158 L CA 1.457 56.285 54.840 -0.020 0.000 0.749 158 L CB -0.361 41.633 42.059 -0.108 0.000 0.893 158 L HN 0.206 nan 8.230 nan 0.000 0.432 159 L N -1.500 119.717 121.223 -0.010 0.000 2.056 159 L HA -0.213 4.129 4.340 0.005 0.000 0.207 159 L C 2.469 179.389 176.870 0.084 0.000 1.078 159 L CA 1.112 55.965 54.840 0.020 0.000 0.749 159 L CB -0.582 41.476 42.059 -0.001 0.000 0.901 159 L HN 0.288 nan 8.230 nan 0.000 0.433 160 L N 0.250 121.512 121.223 0.065 0.000 2.083 160 L HA -0.204 4.139 4.340 0.005 0.000 0.209 160 L C 2.539 179.450 176.870 0.068 0.000 1.083 160 L CA 1.344 56.229 54.840 0.075 0.000 0.752 160 L CB -0.482 41.630 42.059 0.088 0.000 0.899 160 L HN 0.362 nan 8.230 nan 0.000 0.433 161 I N -3.741 116.839 120.570 0.017 0.000 2.761 161 I HA -0.182 3.991 4.170 0.005 0.000 0.261 161 I C 2.059 178.117 176.117 -0.097 0.000 1.198 161 I CA 1.263 62.517 61.300 -0.077 0.000 1.482 161 I CB -0.542 37.291 38.000 -0.280 0.000 1.100 161 I HN 0.187 nan 8.210 nan 0.000 0.445 162 H N 1.028 120.091 119.070 -0.013 0.000 2.482 162 H HA 0.078 4.635 4.556 0.001 0.000 0.286 162 H C 2.023 177.415 175.328 0.106 0.000 1.017 162 H CA 0.910 57.011 56.048 0.088 0.000 1.322 162 H CB 0.152 29.964 29.762 0.084 0.000 1.426 162 H HN 0.273 nan 8.280 nan 0.000 0.546 163 E N 0.245 120.548 120.200 0.172 0.000 2.204 163 E HA -0.080 4.273 4.350 0.005 0.000 0.194 163 E C 2.055 178.719 176.600 0.107 0.000 0.989 163 E CA 0.398 56.877 56.400 0.132 0.000 0.824 163 E CB 0.155 29.918 29.700 0.105 0.000 0.756 163 E HN 0.291 nan 8.360 nan 0.000 0.477 164 V N 0.822 120.791 119.914 0.093 0.000 2.535 164 V HA -0.170 3.953 4.120 0.005 0.000 0.246 164 V C 2.341 178.490 176.094 0.092 0.000 1.045 164 V CA 0.902 63.249 62.300 0.078 0.000 1.058 164 V CB -0.284 31.575 31.823 0.061 0.000 0.689 164 V HN 0.166 nan 8.190 nan 0.000 0.461 165 L N 0.730 122.020 121.223 0.112 0.000 2.044 165 L HA 0.206 4.549 4.340 0.005 0.000 0.205 165 L C 1.299 178.245 176.870 0.127 0.000 1.075 165 L CA 2.123 57.040 54.840 0.129 0.000 0.747 165 L CB -0.315 41.828 42.059 0.140 0.000 0.903 165 L HN 0.213 nan 8.230 nan 0.000 0.435 166 A N -0.239 122.672 122.820 0.152 0.000 2.893 166 A HA 0.599 4.922 4.320 0.005 0.000 0.333 166 A C -2.535 175.127 177.584 0.129 0.000 1.152 166 A CA -1.291 50.833 52.037 0.144 0.000 0.782 166 A CB -0.302 18.811 19.000 0.188 0.000 1.108 166 A HN 0.106 nan 8.150 nan 0.000 0.469 167 P HA 0.219 nan 4.420 nan 0.000 0.261 167 P C 1.212 178.564 177.300 0.086 0.000 1.173 167 P CA 2.251 65.403 63.100 0.086 0.000 0.760 167 P CB 0.692 32.432 31.700 0.067 0.000 0.783 168 G N 2.454 111.307 108.800 0.088 0.000 2.176 168 G HA2 -0.371 3.592 3.960 0.005 0.000 0.253 168 G HA3 -0.371 3.592 3.960 0.005 0.000 0.253 168 G C 1.143 176.108 174.900 0.108 0.000 0.979 168 G CA 0.190 45.340 45.100 0.083 0.000 0.641 168 G HN 0.696 nan 8.290 nan 0.000 0.530 169 C N -1.083 118.301 119.300 0.139 0.000 2.419 169 C HA 0.353 4.816 4.460 0.005 0.000 0.283 169 C C 2.319 177.465 174.990 0.261 0.000 1.373 169 C CA 1.166 60.295 59.018 0.184 0.000 1.781 169 C CB -0.978 26.881 27.740 0.198 0.000 1.886 169 C HN 0.295 nan 8.230 nan 0.000 0.520 170 L N 1.150 122.509 121.223 0.226 0.000 2.592 170 L HA 0.156 4.498 4.340 0.005 0.000 0.227 170 L C 1.905 178.908 176.870 0.221 0.000 1.127 170 L CA 1.189 56.206 54.840 0.294 0.000 0.884 170 L CB -0.824 41.348 42.059 0.188 0.000 1.065 170 L HN 0.225 nan 8.230 nan 0.000 0.457 171 D N 0.301 120.773 120.400 0.121 0.000 2.182 171 D HA -0.138 4.505 4.640 0.005 0.000 0.201 171 D C 2.084 178.359 176.300 -0.042 0.000 0.986 171 D CA 1.417 55.442 54.000 0.041 0.000 0.847 171 D CB 0.185 40.998 40.800 0.023 0.000 0.942 171 D HN 0.316 nan 8.370 nan 0.000 0.467 172 A N -0.486 122.243 122.820 -0.152 0.000 2.206 172 A HA 0.025 4.348 4.320 0.005 0.000 0.211 172 A C 0.219 177.369 177.584 -0.723 0.000 1.158 172 A CA 0.115 51.883 52.037 -0.449 0.000 0.761 172 A CB -0.283 18.347 19.000 -0.616 0.000 0.801 172 A HN 0.060 nan 8.150 nan 0.000 0.473 173 F N 0.141 120.099 119.950 0.012 0.000 2.451 173 F HA 0.320 4.846 4.527 -0.002 0.000 0.367 173 F C -1.560 174.247 175.800 0.012 0.000 1.100 173 F CA -2.419 55.587 58.000 0.010 0.000 1.171 173 F CB 1.316 40.325 39.000 0.015 0.000 1.405 173 F HN 0.016 nan 8.300 nan 0.000 0.482 174 P HA -0.214 nan 4.420 nan 0.000 0.216 174 P C 1.685 179.037 177.300 0.085 0.000 1.153 174 P CA 1.304 64.445 63.100 0.067 0.000 0.858 174 P CB 0.635 32.351 31.700 0.025 0.000 0.789 175 L N -1.086 120.194 121.223 0.095 0.000 2.072 175 L HA -0.046 4.297 4.340 0.005 0.000 0.205 175 L C 2.843 179.765 176.870 0.087 0.000 1.079 175 L CA 1.446 56.328 54.840 0.069 0.000 0.752 175 L CB -1.745 40.336 42.059 0.037 0.000 0.906 175 L HN -0.111 nan 8.230 nan 0.000 0.436 176 L N -1.674 119.613 121.223 0.106 0.000 2.056 176 L HA -0.191 4.152 4.340 0.005 0.000 0.207 176 L C 2.518 179.487 176.870 0.165 0.000 1.078 176 L CA 0.943 55.841 54.840 0.097 0.000 0.749 176 L CB -0.488 41.598 42.059 0.044 0.000 0.901 176 L HN 0.206 nan 8.230 nan 0.000 0.433 177 S N -0.044 115.746 115.700 0.150 0.000 2.359 177 S HA -0.199 4.273 4.470 0.005 0.000 0.224 177 S C 2.153 176.809 174.600 0.093 0.000 1.035 177 S CA 1.359 59.630 58.200 0.117 0.000 1.018 177 S CB -0.284 62.976 63.200 0.100 0.000 0.876 177 S HN 0.513 nan 8.310 nan 0.000 0.448 178 A N 0.195 123.068 122.820 0.089 0.000 1.930 178 A HA -0.084 4.239 4.320 0.005 0.000 0.217 178 A C 1.934 179.558 177.584 0.067 0.000 1.175 178 A CA 1.432 53.504 52.037 0.059 0.000 0.627 178 A CB -0.853 18.173 19.000 0.044 0.000 0.815 178 A HN 0.614 nan 8.150 nan 0.000 0.443 179 Y N 0.536 120.813 120.300 -0.038 0.000 2.145 179 Y HA -0.175 4.377 4.550 0.005 0.000 0.286 179 Y C 2.274 178.142 175.900 -0.053 0.000 1.145 179 Y CA 2.002 60.063 58.100 -0.064 0.000 1.148 179 Y CB -0.358 38.066 38.460 -0.060 0.000 0.981 179 Y HN 0.056 nan 8.280 nan 0.000 0.507 180 V N 0.238 120.165 119.914 0.021 0.000 2.295 180 V HA -0.269 3.854 4.120 0.005 0.000 0.246 180 V C 2.605 178.644 176.094 -0.092 0.000 1.049 180 V CA 2.026 64.283 62.300 -0.072 0.000 1.024 180 V CB -1.531 30.313 31.823 0.035 0.000 0.648 180 V HN 0.644 nan 8.190 nan 0.000 0.447 181 G N -0.719 108.055 108.800 -0.042 0.000 2.422 181 G HA2 -0.276 3.687 3.960 0.005 0.000 0.218 181 G HA3 -0.276 3.687 3.960 0.005 0.000 0.218 181 G C 1.734 176.593 174.900 -0.069 0.000 1.146 181 G CA 0.869 45.945 45.100 -0.039 0.000 0.769 181 G HN 0.417 nan 8.290 nan 0.000 0.547 182 R N -0.153 120.287 120.500 -0.100 0.000 2.066 182 R HA 0.109 4.452 4.340 0.005 0.000 0.232 182 R C 2.520 178.730 176.300 -0.150 0.000 1.131 182 R CA 0.890 56.916 56.100 -0.123 0.000 0.955 182 R CB -0.319 29.892 30.300 -0.149 0.000 0.851 182 R HN 0.360 nan 8.270 nan 0.000 0.432 183 L N 0.060 121.137 121.223 -0.243 0.000 2.109 183 L HA -0.076 4.266 4.340 0.005 0.000 0.207 183 L C 2.287 179.086 176.870 -0.118 0.000 1.086 183 L CA 1.013 55.720 54.840 -0.222 0.000 0.760 183 L CB -0.299 41.515 42.059 -0.409 0.000 0.910 183 L HN 0.205 nan 8.230 nan 0.000 0.437 184 S N -0.016 115.619 115.700 -0.108 0.000 2.469 184 S HA -0.064 4.409 4.470 0.005 0.000 0.238 184 S C 1.848 176.429 174.600 -0.031 0.000 0.998 184 S CA 1.003 59.169 58.200 -0.057 0.000 0.957 184 S CB -0.047 63.124 63.200 -0.047 0.000 0.764 184 S HN 0.479 nan 8.310 nan 0.000 0.514 185 A N 0.917 123.716 122.820 -0.035 0.000 2.238 185 A HA 0.229 4.552 4.320 0.005 0.000 0.210 185 A C 0.812 178.395 177.584 -0.001 0.000 1.179 185 A CA -0.242 51.785 52.037 -0.017 0.000 0.827 185 A CB 0.032 19.018 19.000 -0.022 0.000 0.856 185 A HN 0.314 nan 8.150 nan 0.000 0.488 186 R N 0.658 121.161 120.500 0.004 0.000 2.522 186 R HA 0.130 4.472 4.340 0.005 0.000 0.284 186 R C -1.740 174.583 176.300 0.038 0.000 1.032 186 R CA -1.190 54.928 56.100 0.029 0.000 1.049 186 R CB 0.115 30.444 30.300 0.049 0.000 0.956 186 R HN 0.129 nan 8.270 nan 0.000 0.422 187 P HA -0.300 nan 4.420 nan 0.000 0.216 187 P C 0.432 177.765 177.300 0.055 0.000 1.167 187 P CA 1.720 64.844 63.100 0.041 0.000 0.933 187 P CB 0.195 31.918 31.700 0.038 0.000 0.793 188 K N -1.068 119.370 120.400 0.063 0.000 2.097 188 K HA -0.062 4.261 4.320 0.005 0.000 0.205 188 K C 2.239 178.907 176.600 0.112 0.000 1.050 188 K CA 0.910 57.245 56.287 0.081 0.000 0.938 188 K CB -0.735 31.804 32.500 0.065 0.000 0.718 188 K HN 0.127 nan 8.250 nan 0.000 0.442 189 L N 1.462 122.744 121.223 0.099 0.000 2.027 189 L HA -0.208 4.135 4.340 0.005 0.000 0.206 189 L C 2.613 179.545 176.870 0.104 0.000 1.074 189 L CA 1.428 56.341 54.840 0.120 0.000 0.745 189 L CB -0.214 41.905 42.059 0.100 0.000 0.898 189 L HN 0.184 nan 8.230 nan 0.000 0.433 190 K N -0.194 120.242 120.400 0.059 0.000 2.032 190 K HA -0.221 4.102 4.320 0.005 0.000 0.209 190 K C 1.993 178.613 176.600 0.033 0.000 1.048 190 K CA 1.495 57.798 56.287 0.027 0.000 0.927 190 K CB -0.106 32.406 32.500 0.020 0.000 0.712 190 K HN 0.359 nan 8.250 nan 0.000 0.441 191 A N 0.701 123.561 122.820 0.067 0.000 1.902 191 A HA -0.180 4.143 4.320 0.005 0.000 0.217 191 A C 2.011 179.651 177.584 0.093 0.000 1.181 191 A CA 1.467 53.548 52.037 0.072 0.000 0.623 191 A CB -0.828 18.225 19.000 0.087 0.000 0.818 191 A HN 0.528 nan 8.150 nan 0.000 0.443 192 F N 0.589 120.537 119.950 -0.005 0.000 2.102 192 F HA -0.084 4.445 4.527 0.004 0.000 0.298 192 F C 1.833 177.587 175.800 -0.076 0.000 1.105 192 F CA 1.586 59.586 58.000 0.000 0.000 1.239 192 F CB -0.317 38.694 39.000 0.017 0.000 0.991 192 F HN 0.121 nan 8.300 nan 0.000 0.474 193 L N -0.186 120.865 121.223 -0.287 0.000 2.265 193 L HA -0.129 4.214 4.340 0.005 0.000 0.215 193 L C 2.337 179.078 176.870 -0.217 0.000 1.117 193 L CA 0.955 55.459 54.840 -0.560 0.000 0.782 193 L CB -0.897 40.943 42.059 -0.366 0.000 0.914 193 L HN 0.277 nan 8.230 nan 0.000 0.441 194 A N -0.826 121.926 122.820 -0.113 0.000 2.308 194 A HA 0.101 4.424 4.320 0.005 0.000 0.217 194 A C 1.239 178.807 177.584 -0.027 0.000 1.216 194 A CA 0.205 52.223 52.037 -0.031 0.000 0.864 194 A CB -0.105 18.888 19.000 -0.012 0.000 0.902 194 A HN 0.371 nan 8.150 nan 0.000 0.499 195 S N -0.331 115.323 115.700 -0.076 0.000 2.592 195 S HA 0.363 4.836 4.470 0.005 0.000 0.271 195 S C -1.761 172.817 174.600 -0.037 0.000 1.326 195 S CA -0.894 57.273 58.200 -0.054 0.000 1.024 195 S CB 1.001 64.163 63.200 -0.063 0.000 0.921 195 S HN 0.025 nan 8.310 nan 0.000 0.527 196 P HA -0.137 nan 4.420 nan 0.000 0.216 196 P C 1.402 178.694 177.300 -0.013 0.000 1.150 196 P CA 1.300 64.393 63.100 -0.011 0.000 0.843 196 P CB 0.027 31.724 31.700 -0.005 0.000 0.787 197 E N -1.860 118.338 120.200 -0.005 0.000 2.130 197 E HA -0.254 4.099 4.350 0.005 0.000 0.196 197 E C 1.782 178.396 176.600 0.023 0.000 0.998 197 E CA 1.148 57.569 56.400 0.034 0.000 0.806 197 E CB -0.335 29.416 29.700 0.085 0.000 0.738 197 E HN 0.260 nan 8.360 nan 0.000 0.459 198 Y N -0.306 119.852 120.300 -0.238 0.000 2.239 198 Y HA -0.026 4.527 4.550 0.004 0.000 0.293 198 Y C 2.077 177.899 175.900 -0.131 0.000 1.126 198 Y CA 0.965 58.903 58.100 -0.271 0.000 1.128 198 Y CB -0.287 37.776 38.460 -0.661 0.000 1.066 198 Y HN -0.152 nan 8.280 nan 0.000 0.516 199 V N 1.577 121.466 119.914 -0.041 0.000 2.324 199 V HA -0.327 3.796 4.120 0.005 0.000 0.250 199 V C 1.293 177.321 176.094 -0.111 0.000 1.060 199 V CA 2.227 64.486 62.300 -0.069 0.000 1.042 199 V CB -0.720 31.117 31.823 0.023 0.000 0.650 199 V HN 0.469 nan 8.190 nan 0.000 0.450 200 N N -0.030 118.623 118.700 -0.078 0.000 2.434 200 N HA 0.120 4.863 4.740 0.005 0.000 0.196 200 N C -0.133 175.337 175.510 -0.066 0.000 1.183 200 N CA 0.189 53.204 53.050 -0.059 0.000 0.849 200 N CB 0.112 38.581 38.487 -0.030 0.000 0.992 200 N HN 0.291 nan 8.380 nan 0.000 0.460 201 L N 2.181 123.338 121.223 -0.110 0.000 2.295 201 L HA 0.443 4.786 4.340 0.005 0.000 0.285 201 L C -1.997 174.804 176.870 -0.114 0.000 1.035 201 L CA -2.152 52.635 54.840 -0.088 0.000 0.806 201 L CB 1.502 43.514 42.059 -0.079 0.000 1.214 201 L HN -0.052 nan 8.230 nan 0.000 0.426 202 P HA 0.209 nan 4.420 nan 0.000 0.274 202 P C 0.986 178.251 177.300 -0.059 0.000 1.237 202 P CA -0.249 62.808 63.100 -0.072 0.000 0.793 202 P CB 1.249 32.913 31.700 -0.059 0.000 0.977 203 I N -0.133 120.405 120.570 -0.054 0.000 2.202 203 I HA -0.123 4.049 4.170 0.005 0.000 0.242 203 I C 1.153 177.300 176.117 0.051 0.000 1.091 203 I CA 1.428 62.723 61.300 -0.007 0.000 1.368 203 I CB -0.348 37.660 38.000 0.013 0.000 1.058 203 I HN 0.371 nan 8.210 nan 0.000 0.410 204 N N -0.004 118.700 118.700 0.006 0.000 2.453 204 N HA 0.240 4.982 4.740 0.005 0.000 0.290 204 N C 0.617 176.131 175.510 0.006 0.000 1.250 204 N CA -0.084 52.983 53.050 0.028 0.000 0.815 204 N CB 1.448 39.842 38.487 -0.156 0.000 1.381 204 N HN -0.001 nan 8.380 nan 0.000 0.510 205 G N -0.041 108.824 108.800 0.109 0.000 2.650 205 G HA2 -0.173 3.790 3.960 0.005 0.000 0.214 205 G HA3 -0.173 3.790 3.960 0.005 0.000 0.214 205 G C 0.807 175.709 174.900 0.005 0.000 1.136 205 G CA 0.299 45.413 45.100 0.023 0.000 0.789 205 G HN 0.645 nan 8.290 nan 0.000 0.536 206 N N -0.493 118.194 118.700 -0.021 0.000 2.230 206 N HA 0.210 4.953 4.740 0.005 0.000 0.202 206 N C 1.470 176.878 175.510 -0.170 0.000 1.119 206 N CA 0.421 53.418 53.050 -0.089 0.000 0.851 206 N CB 0.076 38.502 38.487 -0.102 0.000 0.990 206 N HN 0.322 nan 8.380 nan 0.000 0.497 207 G N 0.074 108.771 108.800 -0.172 0.000 2.205 207 G HA2 -0.329 3.634 3.960 0.005 0.000 0.261 207 G HA3 -0.329 3.634 3.960 0.005 0.000 0.261 207 G C -0.136 174.608 174.900 -0.260 0.000 0.980 207 G CA 0.455 45.448 45.100 -0.177 0.000 0.632 207 G HN 0.494 nan 8.290 nan 0.000 0.533 208 K N 0.707 120.870 120.400 -0.395 0.000 2.118 208 K HA 0.617 4.940 4.320 0.005 0.000 0.264 208 K C 0.591 176.914 176.600 -0.461 0.000 1.000 208 K CA 0.142 56.064 56.287 -0.608 0.000 0.929 208 K CB 0.815 32.720 32.500 -0.991 0.000 1.021 208 K HN 0.720 nan 8.250 nan 0.000 0.463 209 Q N 0.000 119.568 119.800 -0.386 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 209 Q CA 0.000 55.731 55.803 -0.119 0.000 1.022 209 Q CB 0.000 28.701 28.738 -0.062 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481