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 3eyq_1_C DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcQQ RSNWPPITFG DATA SEQUENCE QGTRLEIKRT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NR 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.620 176.600 0.034 0.000 1.382 1 E CA 0.000 56.421 56.400 0.035 0.000 0.976 1 E CB 0.000 29.719 29.700 0.032 0.000 0.812 2 I N 3.784 124.375 120.570 0.034 0.000 2.436 2 I HA 0.120 4.288 4.170 -0.005 0.000 0.289 2 I C 0.672 176.805 176.117 0.027 0.000 1.083 2 I CA -0.337 60.981 61.300 0.031 0.000 1.372 2 I CB 0.477 38.493 38.000 0.027 0.000 1.408 2 I HN 0.225 nan 8.210 nan 0.000 0.516 3 V N 7.664 127.598 119.914 0.032 0.000 2.415 3 V HA 0.037 4.154 4.120 -0.005 0.000 0.267 3 V C 0.378 176.494 176.094 0.036 0.000 1.042 3 V CA -0.372 61.950 62.300 0.036 0.000 1.000 3 V CB 0.710 32.556 31.823 0.039 0.000 1.015 3 V HN 0.326 nan 8.190 nan 0.000 0.478 4 L N 6.257 127.499 121.223 0.031 0.000 2.265 4 L HA 0.466 4.803 4.340 -0.005 0.000 0.288 4 L C 0.646 177.544 176.870 0.046 0.000 1.058 4 L CA 0.353 55.210 54.840 0.027 0.000 0.809 4 L CB 1.390 43.447 42.059 -0.005 0.000 1.179 4 L HN 0.826 nan 8.230 nan 0.000 0.429 5 T N 0.985 115.569 114.554 0.051 0.000 2.779 5 T HA 0.611 4.958 4.350 -0.005 0.000 0.280 5 T C -0.275 174.468 174.700 0.071 0.000 0.987 5 T CA -0.923 61.213 62.100 0.061 0.000 0.966 5 T CB 1.247 70.150 68.868 0.058 0.000 0.933 5 T HN 0.485 nan 8.240 nan 0.000 0.442 6 Q N 2.114 121.960 119.800 0.076 0.000 2.340 6 Q HA 0.560 4.897 4.340 -0.005 0.000 0.259 6 Q C -0.376 175.680 176.000 0.094 0.000 0.964 6 Q CA -0.753 55.109 55.803 0.098 0.000 0.900 6 Q CB 1.692 30.491 28.738 0.102 0.000 1.228 6 Q HN 0.872 nan 8.270 nan 0.000 0.449 7 S N 2.701 118.467 115.700 0.109 0.000 2.542 7 S HA 0.699 5.166 4.470 -0.005 0.000 0.293 7 S C -2.523 172.130 174.600 0.088 0.000 1.089 7 S CA -1.486 56.766 58.200 0.087 0.000 0.961 7 S CB 1.684 64.926 63.200 0.070 0.000 1.062 7 S HN 0.305 nan 8.310 nan 0.000 0.483 8 P HA 0.228 nan 4.420 nan 0.000 0.272 8 P C 0.956 178.294 177.300 0.063 0.000 1.254 8 P CA -0.191 62.944 63.100 0.058 0.000 0.795 8 P CB 0.306 32.034 31.700 0.048 0.000 1.022 9 A N 0.619 123.470 122.820 0.051 0.000 1.865 9 A HA -0.071 4.246 4.320 -0.005 0.000 0.217 9 A C 1.321 178.935 177.584 0.050 0.000 1.191 9 A CA 2.287 54.350 52.037 0.045 0.000 0.623 9 A CB -1.331 17.690 19.000 0.035 0.000 0.826 9 A HN 0.668 nan 8.150 nan 0.000 0.444 10 T N -0.923 113.663 114.554 0.053 0.000 2.809 10 T HA 0.538 4.885 4.350 -0.005 0.000 0.284 10 T C -1.121 173.625 174.700 0.077 0.000 0.992 10 T CA -0.586 61.555 62.100 0.068 0.000 0.957 10 T CB 0.667 69.575 68.868 0.068 0.000 0.942 10 T HN 0.131 nan 8.240 nan 0.000 0.439 11 L N 4.635 125.914 121.223 0.093 0.000 2.272 11 L HA 0.617 4.954 4.340 -0.005 0.000 0.289 11 L C -0.088 176.865 176.870 0.139 0.000 1.032 11 L CA 0.177 55.071 54.840 0.090 0.000 0.810 11 L CB 1.701 43.792 42.059 0.053 0.000 1.205 11 L HN 0.727 nan 8.230 nan 0.000 0.422 12 S N 5.192 120.978 115.700 0.143 0.000 2.601 12 S HA 0.752 5.219 4.470 -0.005 0.000 0.312 12 S C -0.880 173.829 174.600 0.182 0.000 1.107 12 S CA -0.364 57.956 58.200 0.200 0.000 1.129 12 S CB 0.567 63.897 63.200 0.217 0.000 0.982 12 S HN 0.336 nan 8.310 nan 0.000 0.469 13 L N 1.555 122.920 121.223 0.237 0.000 2.409 13 L HA 0.658 4.995 4.340 -0.005 0.000 0.255 13 L C 0.014 177.062 176.870 0.297 0.000 1.027 13 L CA -0.289 54.677 54.840 0.210 0.000 0.834 13 L CB 2.093 44.232 42.059 0.134 0.000 1.426 13 L HN 0.539 nan 8.230 nan 0.000 0.411 14 S N 0.933 116.758 115.700 0.208 0.000 2.681 14 S HA 0.796 5.263 4.470 -0.005 0.000 0.299 14 S C -2.668 172.101 174.600 0.281 0.000 1.113 14 S CA -1.502 56.815 58.200 0.195 0.000 1.013 14 S CB 1.620 64.864 63.200 0.072 0.000 1.076 14 S HN 0.328 nan 8.310 nan 0.000 0.534 15 P HA 0.267 nan 4.420 nan 0.000 0.271 15 P C 0.781 178.137 177.300 0.092 0.000 1.216 15 P CA 0.751 63.989 63.100 0.230 0.000 0.771 15 P CB 0.510 32.321 31.700 0.185 0.000 0.864 16 G N 2.260 111.090 108.800 0.051 0.000 2.363 16 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.238 16 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.238 16 G C 0.082 174.973 174.900 -0.016 0.000 1.062 16 G CA -0.188 44.915 45.100 0.006 0.000 0.629 16 G HN 0.593 nan 8.290 nan 0.000 0.514 17 E N 1.404 121.603 120.200 -0.003 0.000 2.481 17 E HA 0.195 4.542 4.350 -0.005 0.000 0.263 17 E C 0.802 177.358 176.600 -0.074 0.000 0.992 17 E CA -0.200 56.184 56.400 -0.026 0.000 0.938 17 E CB 0.597 30.295 29.700 -0.003 0.000 0.933 17 E HN 0.489 nan 8.360 nan 0.000 0.453 18 R N 1.047 121.498 120.500 -0.081 0.000 2.522 18 R HA 0.142 4.479 4.340 -0.005 0.000 0.284 18 R C -0.956 175.266 176.300 -0.129 0.000 1.032 18 R CA 0.083 56.114 56.100 -0.114 0.000 1.049 18 R CB 0.361 30.604 30.300 -0.095 0.000 0.956 18 R HN 0.544 nan 8.270 nan 0.000 0.422 19 A N 3.580 126.289 122.820 -0.185 0.000 2.318 19 A HA 0.416 4.733 4.320 -0.005 0.000 0.317 19 A C -0.868 176.586 177.584 -0.218 0.000 1.159 19 A CA -0.471 51.441 52.037 -0.208 0.000 0.799 19 A CB 1.843 20.673 19.000 -0.283 0.000 1.194 19 A HN 0.669 nan 8.150 nan 0.000 0.479 20 T N 3.198 117.650 114.554 -0.170 0.000 2.847 20 T HA 0.551 4.898 4.350 -0.005 0.000 0.291 20 T C -0.923 173.702 174.700 -0.125 0.000 0.998 20 T CA -0.039 61.970 62.100 -0.152 0.000 0.967 20 T CB 0.184 68.992 68.868 -0.100 0.000 0.954 20 T HN 0.434 nan 8.240 nan 0.000 0.441 21 L N 2.448 123.566 121.223 -0.175 0.000 2.346 21 L HA 0.693 5.030 4.340 -0.005 0.000 0.276 21 L C 0.281 177.223 176.870 0.120 0.000 1.006 21 L CA -0.425 54.361 54.840 -0.090 0.000 0.817 21 L CB 2.165 44.081 42.059 -0.238 0.000 1.272 21 L HN 0.477 nan 8.230 nan 0.000 0.421 22 S N 1.126 117.005 115.700 0.298 0.000 2.501 22 S HA 0.732 5.199 4.470 -0.005 0.000 0.301 22 S C -1.313 173.529 174.600 0.402 0.000 1.096 22 S CA -0.464 57.937 58.200 0.335 0.000 1.063 22 S CB 1.213 64.517 63.200 0.174 0.000 1.042 22 S HN 0.726 nan 8.310 nan 0.000 0.494 23 c N 5.510 124.319 118.600 0.349 0.000 2.607 23 c HA 0.612 5.180 4.570 -0.005 0.000 0.350 23 c C -0.799 173.433 174.090 0.237 0.000 1.101 23 c CA -0.663 55.776 56.329 0.182 0.000 1.282 23 c CB 0.588 43.033 42.510 -0.108 0.000 1.825 23 c HN 1.031 nan 8.230 nan 0.000 0.460 24 R N 4.472 125.066 120.500 0.156 0.000 2.265 24 R HA 0.690 5.027 4.340 -0.005 0.000 0.328 24 R C 0.161 176.536 176.300 0.124 0.000 0.969 24 R CA -0.051 56.140 56.100 0.151 0.000 0.832 24 R CB 1.371 31.730 30.300 0.100 0.000 1.139 24 R HN 0.940 nan 8.270 nan 0.000 0.457 25 A N 2.238 125.158 122.820 0.166 0.000 2.332 25 A HA 0.188 4.505 4.320 -0.005 0.000 0.258 25 A C 0.974 178.611 177.584 0.087 0.000 1.087 25 A CA 0.007 52.114 52.037 0.116 0.000 0.802 25 A CB 0.780 19.858 19.000 0.131 0.000 1.042 25 A HN 0.943 nan 8.150 nan 0.000 0.489 26 S N -0.290 115.449 115.700 0.066 0.000 2.483 26 S HA 0.120 4.588 4.470 -0.005 0.000 0.221 26 S C 0.649 175.279 174.600 0.050 0.000 1.030 26 S CA 0.564 58.796 58.200 0.052 0.000 0.925 26 S CB -0.249 62.977 63.200 0.043 0.000 0.795 26 S HN 0.953 nan 8.310 nan 0.000 0.511 27 Q N 0.349 120.184 119.800 0.058 0.000 2.882 27 Q HA 0.620 4.957 4.340 -0.005 0.000 0.315 27 Q C -0.885 175.164 176.000 0.082 0.000 1.004 27 Q CA -0.939 54.900 55.803 0.060 0.000 0.777 27 Q CB 1.013 29.781 28.738 0.050 0.000 1.506 27 Q HN 0.042 nan 8.270 nan 0.000 0.489 28 S N -0.282 115.466 115.700 0.080 0.000 2.531 28 S HA 0.117 4.584 4.470 -0.005 0.000 0.279 28 S C 0.154 174.829 174.600 0.125 0.000 1.305 28 S CA -0.237 58.025 58.200 0.105 0.000 1.058 28 S CB 0.801 64.050 63.200 0.081 0.000 0.899 28 S HN 0.562 nan 8.310 nan 0.000 0.493 29 V N 4.604 124.618 119.914 0.167 0.000 3.319 29 V HA 0.264 4.381 4.120 -0.005 0.000 0.317 29 V C 0.695 176.910 176.094 0.202 0.000 1.411 29 V CA 1.120 63.521 62.300 0.168 0.000 1.112 29 V CB -1.106 30.780 31.823 0.104 0.000 1.031 29 V HN 1.296 nan 8.190 nan 0.000 0.448 30 S N 0.915 116.717 115.700 0.171 0.000 4.139 30 S HA -0.353 4.114 4.470 -0.005 0.000 0.603 30 S C 1.404 176.056 174.600 0.087 0.000 1.897 30 S CA 1.989 60.245 58.200 0.094 0.000 4.241 30 S CB -1.953 61.270 63.200 0.039 0.000 0.221 30 S HN 1.026 nan 8.310 nan 0.000 0.488 31 S N -0.001 115.612 115.700 -0.146 0.000 2.556 31 S HA 0.367 4.834 4.470 -0.005 0.000 0.216 31 S C -0.188 174.253 174.600 -0.264 0.000 0.970 31 S CA 0.104 58.203 58.200 -0.169 0.000 0.912 31 S CB -0.308 62.745 63.200 -0.244 0.000 0.790 31 S HN 0.526 nan 8.310 nan 0.000 0.504 32 Y N 2.201 122.514 120.300 0.022 0.000 2.734 32 Y HA 0.392 4.939 4.550 -0.004 0.000 0.353 32 Y C 0.020 175.821 175.900 -0.165 0.000 1.244 32 Y CA -0.341 57.738 58.100 -0.035 0.000 1.950 32 Y CB -0.207 38.256 38.460 0.006 0.000 2.028 32 Y HN 0.114 nan 8.280 nan 0.000 0.421 33 L N 1.680 122.825 121.223 -0.129 0.000 2.406 33 L HA 0.810 5.147 4.340 -0.005 0.000 0.272 33 L C -0.791 175.928 176.870 -0.252 0.000 0.980 33 L CA -0.524 54.099 54.840 -0.363 0.000 0.831 33 L CB 1.443 42.975 42.059 -0.878 0.000 1.253 33 L HN 0.327 nan 8.230 nan 0.000 0.406 34 A N 4.394 127.044 122.820 -0.284 0.000 2.356 34 A HA 0.800 5.117 4.320 -0.005 0.000 0.323 34 A C -1.963 175.430 177.584 -0.319 0.000 1.119 34 A CA -0.489 51.413 52.037 -0.225 0.000 0.790 34 A CB 0.953 19.829 19.000 -0.206 0.000 1.273 34 A HN 0.700 nan 8.150 nan 0.000 0.452 35 W N 0.167 121.341 121.300 -0.210 0.000 2.573 35 W HA 0.649 5.307 4.660 -0.003 0.000 0.326 35 W C -1.316 175.043 176.519 -0.267 0.000 1.049 35 W CA -0.057 57.217 57.345 -0.118 0.000 1.220 35 W CB 1.143 30.609 29.460 0.010 0.000 1.373 35 W HN 0.540 nan 8.180 nan 0.000 0.507 36 Y N 1.518 122.079 120.300 0.435 0.000 2.361 36 Y HA 0.273 4.820 4.550 -0.005 0.000 0.337 36 Y C 0.113 176.171 175.900 0.263 0.000 0.965 36 Y CA -1.339 56.938 58.100 0.295 0.000 1.091 36 Y CB 1.889 40.504 38.460 0.258 0.000 1.182 36 Y HN 0.308 nan 8.280 nan 0.000 0.450 37 Q N 3.737 123.673 119.800 0.227 0.000 2.296 37 Q HA 0.214 4.551 4.340 -0.005 0.000 0.257 37 Q C -0.975 175.009 176.000 -0.027 0.000 0.942 37 Q CA -0.530 55.243 55.803 -0.050 0.000 0.939 37 Q CB 1.113 29.765 28.738 -0.143 0.000 1.198 37 Q HN 0.775 nan 8.270 nan 0.000 0.429 38 Q N 4.517 124.271 119.800 -0.077 0.000 2.401 38 Q HA 0.269 4.606 4.340 -0.005 0.000 0.260 38 Q C -1.225 174.740 176.000 -0.057 0.000 1.034 38 Q CA -0.529 55.262 55.803 -0.019 0.000 0.737 38 Q CB 0.909 29.692 28.738 0.074 0.000 1.227 38 Q HN 0.435 nan 8.270 nan 0.000 0.488 39 K N 3.908 124.282 120.400 -0.043 0.000 2.319 39 K HA 0.261 4.578 4.320 -0.005 0.000 0.265 39 K C -2.232 174.372 176.600 0.007 0.000 1.000 39 K CA -1.402 54.880 56.287 -0.010 0.000 0.943 39 K CB 0.252 32.758 32.500 0.009 0.000 0.950 39 K HN 0.463 nan 8.250 nan 0.000 0.485 40 P HA -0.056 nan 4.420 nan 0.000 0.268 40 P C 0.416 177.725 177.300 0.015 0.000 1.204 40 P CA 0.319 63.433 63.100 0.023 0.000 0.768 40 P CB 0.581 32.301 31.700 0.034 0.000 0.842 41 G N 2.309 111.116 108.800 0.012 0.000 2.352 41 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.295 41 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.295 41 G C 0.088 174.986 174.900 -0.002 0.000 0.991 41 G CA 0.493 45.596 45.100 0.003 0.000 0.796 41 G HN 0.678 nan 8.290 nan 0.000 0.511 42 Q N -0.933 118.866 119.800 -0.003 0.000 2.333 42 Q HA 0.766 5.103 4.340 -0.005 0.000 0.266 42 Q C 0.279 176.267 176.000 -0.019 0.000 1.053 42 Q CA -0.534 55.264 55.803 -0.008 0.000 0.890 42 Q CB 1.552 30.288 28.738 -0.002 0.000 1.337 42 Q HN 0.531 nan 8.270 nan 0.000 0.474 43 A N 1.145 123.950 122.820 -0.024 0.000 2.322 43 A HA 0.487 4.804 4.320 -0.005 0.000 0.269 43 A C -2.247 175.321 177.584 -0.027 0.000 1.094 43 A CA -1.308 50.705 52.037 -0.040 0.000 0.807 43 A CB -0.525 18.448 19.000 -0.046 0.000 1.047 43 A HN 0.424 nan 8.150 nan 0.000 0.487 44 P HA -0.027 nan 4.420 nan 0.000 0.264 44 P C -0.357 176.974 177.300 0.050 0.000 1.156 44 P CA 0.853 63.947 63.100 -0.009 0.000 0.756 44 P CB 0.227 31.850 31.700 -0.127 0.000 0.764 45 R N 3.193 123.768 120.500 0.125 0.000 2.686 45 R HA 0.518 4.855 4.340 -0.005 0.000 0.283 45 R C -1.270 175.175 176.300 0.242 0.000 0.978 45 R CA -1.166 55.021 56.100 0.145 0.000 0.897 45 R CB 0.841 31.173 30.300 0.053 0.000 1.192 45 R HN 0.301 nan 8.270 nan 0.000 0.457 46 L N 5.215 126.555 121.223 0.196 0.000 2.418 46 L HA 0.195 4.532 4.340 -0.005 0.000 0.274 46 L C -0.414 176.435 176.870 -0.035 0.000 1.135 46 L CA 0.423 55.275 54.840 0.020 0.000 0.870 46 L CB 0.677 42.742 42.059 0.010 0.000 1.154 46 L HN 0.878 nan 8.230 nan 0.000 0.462 47 L N 5.194 126.370 121.223 -0.078 0.000 2.296 47 L HA 0.285 4.622 4.340 -0.005 0.000 0.193 47 L C 0.229 177.103 176.870 0.008 0.000 1.123 47 L CA 0.025 54.819 54.840 -0.076 0.000 0.805 47 L CB -0.243 41.733 42.059 -0.138 0.000 1.004 47 L HN 0.433 nan 8.230 nan 0.000 0.478 48 I N 0.552 121.153 120.570 0.050 0.000 2.377 48 I HA 0.212 4.380 4.170 -0.005 0.000 0.293 48 I C -0.989 175.190 176.117 0.104 0.000 0.987 48 I CA -0.558 60.794 61.300 0.087 0.000 1.185 48 I CB 1.029 39.124 38.000 0.159 0.000 1.341 48 I HN 0.132 nan 8.210 nan 0.000 0.455 49 Y N 2.723 123.027 120.300 0.008 0.000 2.341 49 Y HA 0.569 5.117 4.550 -0.004 0.000 0.338 49 Y C -0.275 175.642 175.900 0.029 0.000 0.965 49 Y CA -1.363 56.732 58.100 -0.008 0.000 1.108 49 Y CB 1.190 39.640 38.460 -0.016 0.000 1.180 49 Y HN 0.600 nan 8.280 nan 0.000 0.458 50 D N 3.321 123.747 120.400 0.043 0.000 2.739 50 D HA -0.179 4.458 4.640 -0.005 0.000 0.240 50 D C 1.036 177.314 176.300 -0.036 0.000 1.114 50 D CA 1.409 55.412 54.000 0.005 0.000 0.695 50 D CB -1.208 39.623 40.800 0.052 0.000 1.078 50 D HN 1.463 nan 8.370 nan 0.000 0.434 51 A N -1.262 121.577 122.820 0.031 0.000 3.870 51 A HA -0.380 3.937 4.320 -0.005 0.000 0.246 51 A C 1.822 179.470 177.584 0.106 0.000 0.669 51 A CA 3.372 55.493 52.037 0.140 0.000 1.221 51 A CB -1.730 17.458 19.000 0.314 0.000 1.199 51 A HN 1.451 nan 8.150 nan 0.000 0.685 52 S N -2.199 113.486 115.700 -0.025 0.000 2.560 52 S HA 0.235 4.702 4.470 -0.005 0.000 0.281 52 S C -0.061 174.455 174.600 -0.141 0.000 1.075 52 S CA 0.305 58.471 58.200 -0.055 0.000 1.295 52 S CB -0.144 63.035 63.200 -0.036 0.000 1.156 52 S HN 0.666 nan 8.310 nan 0.000 0.627 53 N N 2.163 120.676 118.700 -0.311 0.000 2.426 53 N HA 0.342 5.079 4.740 -0.005 0.000 0.275 53 N C -0.975 174.359 175.510 -0.294 0.000 1.019 53 N CA -0.360 52.402 53.050 -0.480 0.000 0.941 53 N CB 1.522 39.313 38.487 -1.160 0.000 1.123 53 N HN 0.228 nan 8.380 nan 0.000 0.486 54 R N 1.285 121.741 120.500 -0.075 0.000 2.296 54 R HA 0.232 4.569 4.340 -0.005 0.000 0.323 54 R C 0.134 176.564 176.300 0.217 0.000 1.067 54 R CA -0.333 55.804 56.100 0.061 0.000 0.946 54 R CB 0.381 30.715 30.300 0.057 0.000 0.991 54 R HN 0.646 nan 8.270 nan 0.000 0.448 55 A N 3.388 126.371 122.820 0.272 0.000 2.587 55 A HA -0.049 4.268 4.320 -0.005 0.000 0.235 55 A C 0.458 178.099 177.584 0.096 0.000 1.044 55 A CA 0.526 52.671 52.037 0.180 0.000 0.754 55 A CB -0.140 18.926 19.000 0.111 0.000 0.968 55 A HN 0.869 nan 8.150 nan 0.000 0.509 56 T N 0.955 115.549 114.554 0.067 0.000 2.718 56 T HA 0.337 4.684 4.350 -0.005 0.000 0.265 56 T C 1.356 176.076 174.700 0.034 0.000 1.014 56 T CA 0.801 62.926 62.100 0.042 0.000 1.172 56 T CB -0.323 68.559 68.868 0.023 0.000 1.007 56 T HN 2.565 nan 8.240 nan 0.000 0.500 57 G N 3.265 112.087 108.800 0.037 0.000 2.176 57 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.253 57 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.253 57 G C 0.153 175.076 174.900 0.040 0.000 0.979 57 G CA -0.049 45.072 45.100 0.034 0.000 0.641 57 G HN 0.878 nan 8.290 nan 0.000 0.530 58 I N 2.614 123.211 120.570 0.044 0.000 2.312 58 I HA 0.281 4.448 4.170 -0.005 0.000 0.291 58 I C -1.548 174.628 176.117 0.099 0.000 1.031 58 I CA -2.078 59.252 61.300 0.050 0.000 1.293 58 I CB 0.627 38.635 38.000 0.013 0.000 1.403 58 I HN -0.065 nan 8.210 nan 0.000 0.484 59 P HA 0.137 nan 4.420 nan 0.000 0.272 59 P C 0.529 177.927 177.300 0.164 0.000 1.240 59 P CA -0.333 62.859 63.100 0.153 0.000 0.791 59 P CB 0.930 32.736 31.700 0.176 0.000 0.978 60 A N 2.297 125.166 122.820 0.082 0.000 2.066 60 A HA -0.169 4.148 4.320 -0.005 0.000 0.218 60 A C 2.104 179.681 177.584 -0.012 0.000 1.157 60 A CA 1.204 53.265 52.037 0.040 0.000 0.670 60 A CB -1.000 18.010 19.000 0.017 0.000 0.804 60 A HN 0.685 nan 8.150 nan 0.000 0.453 61 R N -1.149 119.312 120.500 -0.066 0.000 2.204 61 R HA -0.156 4.181 4.340 -0.005 0.000 0.253 61 R C -0.450 175.628 176.300 -0.370 0.000 1.172 61 R CA 1.177 57.133 56.100 -0.240 0.000 0.994 61 R CB -0.704 29.401 30.300 -0.324 0.000 0.874 61 R HN 0.330 nan 8.270 nan 0.000 0.462 62 F N 2.109 122.014 119.950 -0.075 0.000 2.424 62 F HA 0.274 4.799 4.527 -0.003 0.000 0.356 62 F C 0.187 175.922 175.800 -0.109 0.000 1.110 62 F CA -0.179 57.760 58.000 -0.103 0.000 1.161 62 F CB 1.484 40.442 39.000 -0.069 0.000 1.115 62 F HN 0.112 nan 8.300 nan 0.000 0.507 63 S N 1.217 116.915 115.700 -0.003 0.000 2.556 63 S HA 0.937 5.404 4.470 -0.005 0.000 0.271 63 S C -0.610 173.914 174.600 -0.127 0.000 1.135 63 S CA -0.976 57.188 58.200 -0.060 0.000 0.858 63 S CB 1.821 64.979 63.200 -0.071 0.000 1.114 63 S HN 0.896 nan 8.310 nan 0.000 0.468 64 G N 0.440 109.192 108.800 -0.079 0.000 2.659 64 G HA2 0.717 4.675 3.960 -0.005 0.000 0.296 64 G HA3 0.717 4.675 3.960 -0.005 0.000 0.296 64 G C -1.052 173.863 174.900 0.025 0.000 1.369 64 G CA -0.759 44.314 45.100 -0.044 0.000 0.937 64 G HN 1.253 nan 8.290 nan 0.000 0.485 65 S N -0.804 114.937 115.700 0.067 0.000 2.595 65 S HA 0.988 5.455 4.470 -0.005 0.000 0.281 65 S C 0.059 174.729 174.600 0.117 0.000 1.117 65 S CA -0.257 57.990 58.200 0.077 0.000 0.873 65 S CB 2.050 65.256 63.200 0.010 0.000 1.108 65 S HN 2.501 nan 8.310 nan 0.000 0.477 66 G N -0.078 108.743 108.800 0.035 0.000 2.347 66 G HA2 0.421 4.378 3.960 -0.005 0.000 0.341 66 G HA3 0.421 4.378 3.960 -0.005 0.000 0.341 66 G C -1.007 173.804 174.900 -0.148 0.000 1.287 66 G CA -0.211 44.789 45.100 -0.165 0.000 0.984 66 G HN 1.437 nan 8.290 nan 0.000 0.526 67 S N -1.331 114.109 115.700 -0.433 0.000 2.579 67 S HA 0.673 5.140 4.470 -0.005 0.000 0.290 67 S C 0.854 175.308 174.600 -0.243 0.000 1.123 67 S CA 1.342 59.438 58.200 -0.173 0.000 0.894 67 S CB 0.835 63.983 63.200 -0.086 0.000 1.095 67 S HN 2.902 nan 8.310 nan 0.000 0.450 68 G N 2.941 111.742 108.800 0.002 0.000 3.879 68 G HA2 -0.369 3.588 3.960 -0.005 0.000 0.318 68 G HA3 -0.369 3.588 3.960 -0.005 0.000 0.318 68 G C 1.008 175.989 174.900 0.136 0.000 1.344 68 G CA 1.711 46.842 45.100 0.052 0.000 1.024 68 G HN 1.876 nan 8.290 nan 0.000 0.681 69 T N -2.655 111.900 114.554 0.002 0.000 3.040 69 T HA 0.436 4.783 4.350 -0.005 0.000 0.266 69 T C 0.102 174.810 174.700 0.013 0.000 1.005 69 T CA 1.064 63.220 62.100 0.093 0.000 0.906 69 T CB 0.753 69.656 68.868 0.058 0.000 1.082 69 T HN 0.421 nan 8.240 nan 0.000 0.531 70 D N 0.888 121.034 120.400 -0.425 0.000 2.505 70 D HA 0.486 5.124 4.640 -0.005 0.000 0.250 70 D C -1.486 174.316 176.300 -0.831 0.000 1.164 70 D CA -0.338 53.406 54.000 -0.426 0.000 0.870 70 D CB 1.268 41.925 40.800 -0.238 0.000 1.160 70 D HN 0.288 nan 8.370 nan 0.000 0.549 71 F N 0.342 120.357 119.950 0.109 0.000 2.565 71 F HA 0.429 4.954 4.527 -0.005 0.000 0.313 71 F C 0.574 176.556 175.800 0.303 0.000 1.091 71 F CA -0.772 57.349 58.000 0.201 0.000 0.915 71 F CB 2.293 41.419 39.000 0.211 0.000 1.208 71 F HN -0.139 nan 8.300 nan 0.000 0.453 72 T N 3.349 118.165 114.554 0.436 0.000 2.848 72 T HA 0.533 4.880 4.350 -0.005 0.000 0.285 72 T C -1.483 173.180 174.700 -0.060 0.000 0.995 72 T CA -0.464 61.763 62.100 0.212 0.000 0.970 72 T CB 1.650 70.552 68.868 0.056 0.000 0.976 72 T HN 0.403 nan 8.240 nan 0.000 0.441 73 L N 3.939 124.871 121.223 -0.485 0.000 2.287 73 L HA 0.583 4.920 4.340 -0.005 0.000 0.287 73 L C -0.290 176.284 176.870 -0.493 0.000 1.022 73 L CA -0.010 54.294 54.840 -0.894 0.000 0.814 73 L CB 1.238 42.117 42.059 -1.968 0.000 1.217 73 L HN 0.658 nan 8.230 nan 0.000 0.420 74 T N 6.221 120.556 114.554 -0.366 0.000 2.772 74 T HA 0.608 4.955 4.350 -0.005 0.000 0.288 74 T C -0.093 174.431 174.700 -0.294 0.000 0.994 74 T CA -0.244 61.694 62.100 -0.269 0.000 0.951 74 T CB 0.395 69.153 68.868 -0.184 0.000 0.933 74 T HN 0.423 nan 8.240 nan 0.000 0.447 75 I N 1.664 122.021 120.570 -0.355 0.000 2.404 75 I HA 0.358 4.526 4.170 -0.005 0.000 0.293 75 I C 1.348 177.261 176.117 -0.340 0.000 0.992 75 I CA -0.967 60.051 61.300 -0.471 0.000 1.149 75 I CB 1.904 39.496 38.000 -0.679 0.000 1.315 75 I HN 0.655 nan 8.210 nan 0.000 0.446 76 S N 3.534 119.044 115.700 -0.317 0.000 2.341 76 S HA 0.069 4.536 4.470 -0.005 0.000 0.216 76 S C 0.717 175.213 174.600 -0.172 0.000 1.034 76 S CA 0.164 58.240 58.200 -0.207 0.000 0.964 76 S CB -0.168 62.938 63.200 -0.156 0.000 0.882 76 S HN 0.666 nan 8.310 nan 0.000 0.469 77 S N 1.833 117.428 115.700 -0.175 0.000 2.552 77 S HA 0.583 5.050 4.470 -0.005 0.000 0.314 77 S C -0.659 173.851 174.600 -0.150 0.000 1.099 77 S CA -0.791 57.331 58.200 -0.129 0.000 1.070 77 S CB 1.329 64.480 63.200 -0.082 0.000 0.998 77 S HN 0.382 nan 8.310 nan 0.000 0.474 78 L N 3.904 125.047 121.223 -0.133 0.000 2.562 78 L HA 0.118 4.455 4.340 -0.005 0.000 0.271 78 L C 0.614 177.483 176.870 -0.002 0.000 1.167 78 L CA -0.097 54.661 54.840 -0.136 0.000 0.917 78 L CB 0.045 41.973 42.059 -0.218 0.000 1.187 78 L HN 0.573 nan 8.230 nan 0.000 0.482 79 E N 5.184 125.382 120.200 -0.003 0.000 2.373 79 E HA 0.125 4.472 4.350 -0.005 0.000 0.263 79 E C -1.793 174.942 176.600 0.224 0.000 1.073 79 E CA -2.141 54.315 56.400 0.093 0.000 0.894 79 E CB 0.385 30.128 29.700 0.072 0.000 1.008 79 E HN 0.309 nan 8.360 nan 0.000 0.420 80 P HA -0.043 nan 4.420 nan 0.000 0.224 80 P C 0.664 178.164 177.300 0.333 0.000 1.157 80 P CA 0.644 63.969 63.100 0.376 0.000 0.799 80 P CB 0.328 32.112 31.700 0.140 0.000 0.809 81 E N -0.223 120.103 120.200 0.209 0.000 2.476 81 E HA -0.274 4.073 4.350 -0.005 0.000 0.241 81 E C 0.927 177.662 176.600 0.225 0.000 1.154 81 E CA 2.077 58.590 56.400 0.189 0.000 1.002 81 E CB -0.571 29.225 29.700 0.161 0.000 0.834 81 E HN 0.355 nan 8.360 nan 0.000 0.454 82 D N -1.642 118.906 120.400 0.247 0.000 2.407 82 D HA 0.058 4.695 4.640 -0.005 0.000 0.208 82 D C -0.414 175.966 176.300 0.133 0.000 1.083 82 D CA 0.030 54.150 54.000 0.201 0.000 0.844 82 D CB 0.205 41.034 40.800 0.048 0.000 0.967 82 D HN 0.089 nan 8.370 nan 0.000 0.506 83 F N 1.593 121.643 119.950 0.166 0.000 2.439 83 F HA 0.456 4.980 4.527 -0.006 0.000 0.356 83 F C 0.913 176.791 175.800 0.130 0.000 1.161 83 F CA -0.308 57.784 58.000 0.154 0.000 1.151 83 F CB 0.550 39.608 39.000 0.096 0.000 1.222 83 F HN -0.165 nan 8.300 nan 0.000 0.558 84 A N 2.000 124.974 122.820 0.257 0.000 2.791 84 A HA 0.866 5.183 4.320 -0.005 0.000 0.309 84 A C -1.609 175.970 177.584 -0.007 0.000 1.200 84 A CA -0.682 51.391 52.037 0.059 0.000 0.635 84 A CB 0.975 19.906 19.000 -0.114 0.000 1.393 84 A HN 0.165 nan 8.150 nan 0.000 0.557 85 V N 0.242 120.010 119.914 -0.242 0.000 2.540 85 V HA 0.590 4.707 4.120 -0.005 0.000 0.302 85 V C -1.720 174.121 176.094 -0.422 0.000 1.035 85 V CA -0.233 61.943 62.300 -0.205 0.000 0.873 85 V CB 1.212 32.974 31.823 -0.103 0.000 0.992 85 V HN 0.659 nan 8.190 nan 0.000 0.428 86 Y N 3.853 124.101 120.300 -0.087 0.000 2.338 86 Y HA 0.666 5.214 4.550 -0.004 0.000 0.333 86 Y C -0.687 175.212 175.900 -0.002 0.000 0.968 86 Y CA -0.674 57.471 58.100 0.075 0.000 1.123 86 Y CB 1.754 40.316 38.460 0.170 0.000 1.165 86 Y HN 0.532 nan 8.280 nan 0.000 0.452 87 Y N 1.883 122.435 120.300 0.420 0.000 2.468 87 Y HA 0.608 5.155 4.550 -0.004 0.000 0.342 87 Y C 0.202 176.262 175.900 0.267 0.000 1.021 87 Y CA -1.276 57.011 58.100 0.311 0.000 1.079 87 Y CB 1.515 40.114 38.460 0.233 0.000 1.226 87 Y HN 0.741 nan 8.280 nan 0.000 0.460 88 c N 1.818 120.514 118.600 0.160 0.000 2.470 88 c HA 0.875 5.442 4.570 -0.005 0.000 0.341 88 c C -0.822 173.235 174.090 -0.055 0.000 1.190 88 c CA -0.610 55.560 56.329 -0.266 0.000 1.904 88 c CB 1.581 43.557 42.510 -0.889 0.000 2.354 88 c HN 0.846 nan 8.230 nan 0.000 0.509 89 Q N 1.826 121.505 119.800 -0.201 0.000 2.403 89 Q HA 0.280 4.617 4.340 -0.005 0.000 0.267 89 Q C -1.927 173.903 176.000 -0.283 0.000 0.991 89 Q CA 0.052 55.707 55.803 -0.246 0.000 0.906 89 Q CB 2.184 30.763 28.738 -0.265 0.000 1.422 89 Q HN 1.016 nan 8.270 nan 0.000 0.400 90 Q N 3.768 123.396 119.800 -0.286 0.000 2.241 90 Q HA 0.401 4.738 4.340 -0.005 0.000 0.254 90 Q C -0.497 175.367 176.000 -0.226 0.000 0.917 90 Q CA -0.135 55.548 55.803 -0.199 0.000 0.919 90 Q CB 0.954 29.618 28.738 -0.123 0.000 1.237 90 Q HN 0.849 nan 8.270 nan 0.000 0.434 91 R N 1.489 121.910 120.500 -0.132 0.000 2.642 91 R HA 0.234 4.571 4.340 -0.005 0.000 0.435 91 R C 0.500 176.816 176.300 0.026 0.000 1.046 91 R CA -0.036 55.941 56.100 -0.203 0.000 1.103 91 R CB 0.147 30.297 30.300 -0.249 0.000 1.425 91 R HN 0.512 nan 8.270 nan 0.000 0.586 92 S N 0.752 116.505 115.700 0.089 0.000 2.387 92 S HA 0.070 4.537 4.470 -0.005 0.000 0.221 92 S C 0.287 174.957 174.600 0.118 0.000 1.041 92 S CA 0.577 58.821 58.200 0.074 0.000 0.959 92 S CB -0.022 63.305 63.200 0.212 0.000 0.843 92 S HN 0.500 nan 8.310 nan 0.000 0.488 93 N N 1.431 120.246 118.700 0.192 0.000 2.617 93 N HA 0.370 5.107 4.740 -0.005 0.000 0.263 93 N C -1.353 174.293 175.510 0.226 0.000 1.074 93 N CA -0.730 52.397 53.050 0.128 0.000 0.841 93 N CB 0.940 39.472 38.487 0.075 0.000 1.221 93 N HN 0.506 nan 8.380 nan 0.000 0.529 94 W N 2.506 123.763 121.300 -0.072 0.000 3.137 94 W HA 0.605 5.262 4.660 -0.005 0.000 0.324 94 W C -2.794 173.691 176.519 -0.056 0.000 1.253 94 W CA -1.379 55.925 57.345 -0.068 0.000 1.183 94 W CB -0.758 28.648 29.460 -0.089 0.000 1.424 94 W HN 0.164 nan 8.180 nan 0.000 0.566 95 P HA 0.388 nan 4.420 nan 0.000 0.276 95 P C -2.220 175.148 177.300 0.114 0.000 1.244 95 P CA -0.801 62.425 63.100 0.211 0.000 0.801 95 P CB 0.718 32.514 31.700 0.160 0.000 1.006 96 P HA 0.344 nan 4.420 nan 0.000 0.277 96 P C -0.117 177.256 177.300 0.122 0.000 1.240 96 P CA -0.330 62.841 63.100 0.118 0.000 0.798 96 P CB 0.990 32.729 31.700 0.066 0.000 0.979 97 I N 1.806 122.399 120.570 0.039 0.000 2.529 97 I HA 0.115 4.282 4.170 -0.005 0.000 0.284 97 I C 0.882 176.874 176.117 -0.208 0.000 1.082 97 I CA 0.424 61.616 61.300 -0.180 0.000 1.406 97 I CB 0.825 38.565 38.000 -0.434 0.000 1.405 97 I HN 0.457 nan 8.210 nan 0.000 0.548 98 T N 3.241 117.634 114.554 -0.267 0.000 2.885 98 T HA 0.622 4.969 4.350 -0.005 0.000 0.285 98 T C -0.633 173.860 174.700 -0.345 0.000 1.019 98 T CA -0.700 61.279 62.100 -0.201 0.000 1.010 98 T CB 1.291 70.129 68.868 -0.049 0.000 1.022 98 T HN 0.161 nan 8.240 nan 0.000 0.466 99 F N 0.429 120.346 119.950 -0.056 0.000 2.480 99 F HA 0.630 5.154 4.527 -0.005 0.000 0.329 99 F C 1.368 177.180 175.800 0.020 0.000 1.091 99 F CA -0.941 57.040 58.000 -0.032 0.000 0.972 99 F CB 1.346 40.304 39.000 -0.070 0.000 1.150 99 F HN 0.993 nan 8.300 nan 0.000 0.467 100 G N 1.256 110.191 108.800 0.225 0.000 2.568 100 G HA2 0.103 4.060 3.960 -0.005 0.000 0.231 100 G HA3 0.103 4.060 3.960 -0.005 0.000 0.231 100 G C 0.569 175.651 174.900 0.304 0.000 1.261 100 G CA -0.468 44.754 45.100 0.203 0.000 0.855 100 G HN 0.729 nan 8.290 nan 0.000 0.576 101 Q N 0.196 120.113 119.800 0.195 0.000 2.488 101 Q HA 0.307 4.644 4.340 -0.005 0.000 0.211 101 Q C 1.066 177.120 176.000 0.090 0.000 0.967 101 Q CA 0.277 56.192 55.803 0.187 0.000 0.926 101 Q CB -0.641 28.168 28.738 0.118 0.000 0.992 101 Q HN 1.967 nan 8.270 nan 0.000 0.506 102 G N -0.313 108.439 108.800 -0.079 0.000 3.055 102 G HA2 -0.046 3.911 3.960 -0.005 0.000 0.686 102 G HA3 -0.046 3.911 3.960 -0.005 0.000 0.686 102 G C -0.807 174.029 174.900 -0.107 0.000 1.087 102 G CA -0.410 44.467 45.100 -0.373 0.000 0.779 102 G HN 0.184 nan 8.290 nan 0.000 0.599 103 T N 2.509 117.034 114.554 -0.048 0.000 2.794 103 T HA 0.638 4.985 4.350 -0.005 0.000 0.280 103 T C 0.637 175.385 174.700 0.079 0.000 0.987 103 T CA -0.529 61.602 62.100 0.051 0.000 0.993 103 T CB 1.412 70.356 68.868 0.126 0.000 0.939 103 T HN 0.818 nan 8.240 nan 0.000 0.449 104 R N 3.339 123.886 120.500 0.079 0.000 2.346 104 R HA 0.507 4.844 4.340 -0.005 0.000 0.311 104 R C -1.259 175.138 176.300 0.163 0.000 0.983 104 R CA -0.756 55.417 56.100 0.122 0.000 0.880 104 R CB 0.494 30.848 30.300 0.089 0.000 1.100 104 R HN 0.436 nan 8.270 nan 0.000 0.453 105 L N 3.884 125.238 121.223 0.219 0.000 2.268 105 L HA 0.285 4.622 4.340 -0.005 0.000 0.289 105 L C 0.219 177.307 176.870 0.362 0.000 1.064 105 L CA 0.222 55.202 54.840 0.234 0.000 0.824 105 L CB 1.193 43.350 42.059 0.164 0.000 1.202 105 L HN 0.691 nan 8.230 nan 0.000 0.433 106 E N 3.506 123.921 120.200 0.359 0.000 2.222 106 E HA 0.368 4.715 4.350 -0.005 0.000 0.272 106 E C -0.618 176.222 176.600 0.400 0.000 0.982 106 E CA -0.940 55.680 56.400 0.367 0.000 0.842 106 E CB 1.304 31.203 29.700 0.331 0.000 1.144 106 E HN 0.403 nan 8.360 nan 0.000 0.397 107 I N 3.653 124.288 120.570 0.107 0.000 2.452 107 I HA 0.029 4.196 4.170 -0.005 0.000 0.287 107 I C 0.534 176.634 176.117 -0.029 0.000 1.079 107 I CA 0.378 61.591 61.300 -0.144 0.000 1.387 107 I CB 0.428 38.120 38.000 -0.514 0.000 1.404 107 I HN 0.317 nan 8.210 nan 0.000 0.522 108 K N 8.212 128.621 120.400 0.015 0.000 2.234 108 K HA 0.509 4.826 4.320 -0.005 0.000 0.282 108 K C -0.316 176.162 176.600 -0.205 0.000 1.039 108 K CA -0.521 55.760 56.287 -0.009 0.000 0.928 108 K CB 0.754 33.321 32.500 0.112 0.000 1.039 108 K HN 0.709 nan 8.250 nan 0.000 0.470 109 R N 0.894 121.126 120.500 -0.446 0.000 2.795 109 R HA 0.328 4.665 4.340 -0.005 0.000 0.268 109 R C -1.052 175.089 176.300 -0.265 0.000 1.041 109 R CA -0.938 54.898 56.100 -0.440 0.000 0.927 109 R CB 0.752 30.692 30.300 -0.600 0.000 1.235 109 R HN 0.338 nan 8.270 nan 0.000 0.463 110 T N 1.006 115.479 114.554 -0.134 0.000 2.940 110 T HA 0.082 4.429 4.350 -0.005 0.000 0.309 110 T C 0.084 174.857 174.700 0.122 0.000 1.056 110 T CA -0.133 61.970 62.100 0.005 0.000 1.137 110 T CB 0.500 69.365 68.868 -0.005 0.000 0.976 110 T HN 0.312 nan 8.240 nan 0.000 0.547 111 V N 3.613 123.659 119.914 0.220 0.000 2.475 111 V HA 0.275 4.392 4.120 -0.005 0.000 0.292 111 V C 0.635 176.880 176.094 0.251 0.000 1.003 111 V CA 0.022 62.506 62.300 0.306 0.000 1.120 111 V CB -0.084 31.871 31.823 0.220 0.000 0.937 111 V HN 0.986 nan 8.190 nan 0.000 0.476 112 A N 5.787 128.798 122.820 0.317 0.000 2.291 112 A HA 0.805 5.122 4.320 -0.005 0.000 0.311 112 A C 0.345 178.030 177.584 0.168 0.000 1.224 112 A CA -0.241 51.928 52.037 0.219 0.000 0.821 112 A CB 0.942 20.048 19.000 0.177 0.000 1.172 112 A HN 1.272 nan 8.150 nan 0.000 0.494 113 A N 4.934 127.812 122.820 0.096 0.000 2.546 113 A HA 0.509 4.826 4.320 -0.005 0.000 0.243 113 A C -1.999 175.560 177.584 -0.042 0.000 1.063 113 A CA -0.884 51.136 52.037 -0.029 0.000 0.757 113 A CB -0.465 18.544 19.000 0.015 0.000 0.991 113 A HN 0.644 nan 8.150 nan 0.000 0.503 114 P HA 0.020 nan 4.420 nan 0.000 0.261 114 P C 0.267 177.516 177.300 -0.086 0.000 1.203 114 P CA 0.610 63.654 63.100 -0.093 0.000 0.767 114 P CB 0.096 31.587 31.700 -0.347 0.000 0.785 115 S N 1.970 117.655 115.700 -0.025 0.000 4.076 115 S HA -0.115 4.352 4.470 -0.005 0.000 0.169 115 S C 0.077 174.626 174.600 -0.085 0.000 0.372 115 S CA -0.070 58.124 58.200 -0.009 0.000 1.357 115 S CB -1.857 61.318 63.200 -0.041 0.000 1.728 115 S HN 0.292 nan 8.310 nan 0.000 0.295 116 V N 4.696 124.376 119.914 -0.390 0.000 2.409 116 V HA 0.685 4.802 4.120 -0.005 0.000 0.291 116 V C -0.223 175.404 176.094 -0.778 0.000 1.020 116 V CA -0.717 61.342 62.300 -0.402 0.000 0.848 116 V CB 0.761 32.429 31.823 -0.257 0.000 0.990 116 V HN 0.690 nan 8.190 nan 0.000 0.430 117 F N 4.539 124.476 119.950 -0.021 0.000 2.518 117 F HA 0.592 5.116 4.527 -0.005 0.000 0.323 117 F C -0.088 175.636 175.800 -0.126 0.000 1.129 117 F CA -0.524 57.425 58.000 -0.085 0.000 0.920 117 F CB 1.851 40.836 39.000 -0.025 0.000 1.160 117 F HN 0.317 nan 8.300 nan 0.000 0.440 118 I N 3.973 124.497 120.570 -0.076 0.000 2.331 118 I HA 0.422 4.589 4.170 -0.005 0.000 0.292 118 I C -1.394 174.524 176.117 -0.331 0.000 0.998 118 I CA -0.531 60.757 61.300 -0.020 0.000 1.267 118 I CB 0.668 38.797 38.000 0.214 0.000 1.386 118 I HN 0.411 nan 8.210 nan 0.000 0.476 119 F N 8.289 128.398 119.950 0.266 0.000 2.427 119 F HA 0.488 5.012 4.527 -0.005 0.000 0.348 119 F C -2.175 173.654 175.800 0.048 0.000 1.125 119 F CA -2.527 55.542 58.000 0.116 0.000 0.989 119 F CB 0.934 39.981 39.000 0.078 0.000 1.165 119 F HN 0.298 nan 8.300 nan 0.000 0.442 120 P HA 0.136 nan 4.420 nan 0.000 0.272 120 P C -2.513 174.707 177.300 -0.134 0.000 1.230 120 P CA -1.224 61.679 63.100 -0.328 0.000 0.788 120 P CB -0.090 31.114 31.700 -0.827 0.000 0.949 121 P HA 0.016 nan 4.420 nan 0.000 0.271 121 P C -0.254 176.923 177.300 -0.205 0.000 1.216 121 P CA 0.053 62.996 63.100 -0.263 0.000 0.771 121 P CB 0.241 31.642 31.700 -0.498 0.000 0.864 122 S N 2.282 117.896 115.700 -0.144 0.000 2.515 122 S HA 0.016 4.483 4.470 -0.005 0.000 0.285 122 S C 1.039 175.577 174.600 -0.104 0.000 1.265 122 S CA 0.393 58.529 58.200 -0.106 0.000 1.079 122 S CB -0.564 62.586 63.200 -0.084 0.000 0.877 122 S HN 0.660 nan 8.310 nan 0.000 0.493 123 D N 2.699 123.054 120.400 -0.076 0.000 2.608 123 D HA -0.438 4.199 4.640 -0.005 0.000 0.573 123 D C 1.066 177.336 176.300 -0.049 0.000 0.844 123 D CA 2.452 56.422 54.000 -0.049 0.000 1.621 123 D CB -1.085 39.697 40.800 -0.028 0.000 0.264 123 D HN 0.702 nan 8.370 nan 0.000 0.455 124 E N 0.039 120.208 120.200 -0.052 0.000 2.216 124 E HA -0.088 4.259 4.350 -0.005 0.000 0.192 124 E C 2.224 178.792 176.600 -0.053 0.000 0.988 124 E CA 1.586 57.958 56.400 -0.046 0.000 0.834 124 E CB -0.287 29.387 29.700 -0.043 0.000 0.772 124 E HN 0.657 nan 8.360 nan 0.000 0.479 125 Q N -0.093 119.664 119.800 -0.071 0.000 2.123 125 Q HA -0.039 4.298 4.340 -0.005 0.000 0.199 125 Q C 2.011 177.965 176.000 -0.078 0.000 0.966 125 Q CA 0.848 56.605 55.803 -0.077 0.000 0.845 125 Q CB -0.076 28.604 28.738 -0.098 0.000 0.907 125 Q HN 0.360 nan 8.270 nan 0.000 0.439 126 L N 1.145 122.314 121.223 -0.089 0.000 2.468 126 L HA -0.259 4.078 4.340 -0.005 0.000 0.225 126 L C 1.952 178.799 176.870 -0.038 0.000 1.139 126 L CA 1.013 55.806 54.840 -0.077 0.000 0.792 126 L CB -0.335 41.680 42.059 -0.074 0.000 0.916 126 L HN 0.217 nan 8.230 nan 0.000 0.446 127 K N -1.559 118.821 120.400 -0.034 0.000 2.262 127 K HA 0.141 4.458 4.320 -0.005 0.000 0.200 127 K C 1.878 178.467 176.600 -0.019 0.000 1.058 127 K CA 0.764 57.039 56.287 -0.020 0.000 0.974 127 K CB -0.555 31.933 32.500 -0.020 0.000 0.910 127 K HN 0.081 nan 8.250 nan 0.000 0.484 128 S N 1.271 116.956 115.700 -0.025 0.000 2.559 128 S HA -0.013 4.454 4.470 -0.005 0.000 0.250 128 S C 1.455 176.043 174.600 -0.019 0.000 0.977 128 S CA 0.975 59.161 58.200 -0.023 0.000 0.958 128 S CB -0.768 62.414 63.200 -0.029 0.000 0.751 128 S HN 0.630 nan 8.310 nan 0.000 0.534 129 G N 2.055 110.843 108.800 -0.019 0.000 2.180 129 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.263 129 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.263 129 G C 0.229 175.117 174.900 -0.020 0.000 0.989 129 G CA 0.508 45.600 45.100 -0.013 0.000 0.692 129 G HN 0.719 nan 8.290 nan 0.000 0.526 130 T N -0.995 113.537 114.554 -0.037 0.000 2.939 130 T HA 0.445 4.792 4.350 -0.005 0.000 0.312 130 T C 0.306 174.945 174.700 -0.102 0.000 1.064 130 T CA 0.680 62.745 62.100 -0.059 0.000 1.136 130 T CB 1.751 70.589 68.868 -0.049 0.000 1.035 130 T HN 1.925 nan 8.240 nan 0.000 0.538 131 A N 2.039 124.789 122.820 -0.117 0.000 2.509 131 A HA 0.582 4.899 4.320 -0.005 0.000 0.282 131 A C -0.202 177.283 177.584 -0.166 0.000 1.054 131 A CA -0.873 51.036 52.037 -0.214 0.000 0.820 131 A CB 1.319 20.139 19.000 -0.301 0.000 1.333 131 A HN 0.698 nan 8.150 nan 0.000 0.409 132 S N 1.121 116.723 115.700 -0.163 0.000 2.437 132 S HA 0.602 5.069 4.470 -0.005 0.000 0.305 132 S C -0.039 174.498 174.600 -0.105 0.000 1.109 132 S CA -0.537 57.590 58.200 -0.120 0.000 1.099 132 S CB 1.380 64.534 63.200 -0.076 0.000 1.004 132 S HN 0.834 nan 8.310 nan 0.000 0.475 133 V N 3.200 123.041 119.914 -0.121 0.000 2.398 133 V HA 0.600 4.717 4.120 -0.005 0.000 0.286 133 V C 0.054 176.196 176.094 0.080 0.000 1.026 133 V CA -0.875 61.406 62.300 -0.033 0.000 0.868 133 V CB 1.147 32.890 31.823 -0.134 0.000 0.982 133 V HN 0.658 nan 8.190 nan 0.000 0.443 134 V N 4.850 124.975 119.914 0.351 0.000 2.417 134 V HA 0.724 4.841 4.120 -0.005 0.000 0.291 134 V C -0.496 175.972 176.094 0.623 0.000 1.024 134 V CA -0.286 62.295 62.300 0.469 0.000 0.861 134 V CB 1.258 33.256 31.823 0.292 0.000 0.985 134 V HN 1.113 nan 8.190 nan 0.000 0.436 135 c N 7.821 126.768 118.600 0.578 0.000 2.396 135 c HA 0.770 5.337 4.570 -0.005 0.000 0.321 135 c C -0.718 173.535 174.090 0.273 0.000 1.233 135 c CA -0.732 55.800 56.329 0.339 0.000 1.440 135 c CB 0.690 43.211 42.510 0.019 0.000 2.110 135 c HN 1.100 nan 8.230 nan 0.000 0.473 136 L N 6.547 127.945 121.223 0.292 0.000 2.282 136 L HA 0.731 5.068 4.340 -0.005 0.000 0.288 136 L C -1.086 175.938 176.870 0.256 0.000 1.033 136 L CA -0.079 54.950 54.840 0.315 0.000 0.807 136 L CB 1.253 43.565 42.059 0.423 0.000 1.209 136 L HN 0.617 nan 8.230 nan 0.000 0.423 137 L N 5.907 127.273 121.223 0.238 0.000 2.313 137 L HA 0.444 4.781 4.340 -0.005 0.000 0.273 137 L C 0.096 177.213 176.870 0.413 0.000 1.028 137 L CA 0.172 55.151 54.840 0.232 0.000 0.871 137 L CB 0.571 42.684 42.059 0.089 0.000 1.242 137 L HN 0.618 nan 8.230 nan 0.000 0.434 138 N N 3.716 122.636 118.700 0.367 0.000 2.419 138 N HA 0.141 4.878 4.740 -0.005 0.000 0.264 138 N C -0.602 175.086 175.510 0.297 0.000 1.031 138 N CA -0.381 52.866 53.050 0.329 0.000 0.951 138 N CB 0.586 39.271 38.487 0.331 0.000 1.101 138 N HN 0.504 nan 8.380 nan 0.000 0.488 139 N N 2.429 121.214 118.700 0.141 0.000 2.556 139 N HA -0.232 4.505 4.740 -0.005 0.000 0.288 139 N C -1.340 174.212 175.510 0.069 0.000 1.226 139 N CA 1.125 54.185 53.050 0.017 0.000 0.719 139 N CB -1.104 37.407 38.487 0.039 0.000 0.923 139 N HN 0.468 nan 8.380 nan 0.000 0.544 140 F N -0.349 119.645 119.950 0.073 0.000 2.626 140 F HA 0.808 5.332 4.527 -0.005 0.000 0.311 140 F C -1.141 174.791 175.800 0.221 0.000 1.088 140 F CA -1.381 56.642 58.000 0.039 0.000 0.949 140 F CB 1.445 40.345 39.000 -0.167 0.000 1.322 140 F HN 0.109 nan 8.300 nan 0.000 0.461 141 Y N 2.586 123.078 120.300 0.320 0.000 2.480 141 Y HA 0.548 5.095 4.550 -0.005 0.000 0.329 141 Y C -2.905 173.247 175.900 0.420 0.000 1.127 141 Y CA -1.828 56.471 58.100 0.331 0.000 1.037 141 Y CB 2.597 41.156 38.460 0.165 0.000 1.320 141 Y HN 0.556 nan 8.280 nan 0.000 0.446 142 P HA 0.182 nan 4.420 nan 0.000 0.318 142 P C 0.178 177.471 177.300 -0.013 0.000 1.309 142 P CA 0.082 62.698 63.100 -0.806 0.000 0.736 142 P CB 1.023 32.226 31.700 -0.829 0.000 1.440 143 R N -0.404 119.978 120.500 -0.196 0.000 2.090 143 R HA -0.053 4.284 4.340 -0.005 0.000 0.228 143 R C 0.318 176.652 176.300 0.056 0.000 1.110 143 R CA 0.730 56.712 56.100 -0.197 0.000 0.973 143 R CB -0.318 29.555 30.300 -0.711 0.000 0.869 143 R HN 0.482 nan 8.270 nan 0.000 0.440 144 E N 1.296 121.494 120.200 -0.003 0.000 2.498 144 E HA 0.136 4.483 4.350 -0.005 0.000 0.252 144 E C -0.671 175.961 176.600 0.053 0.000 1.025 144 E CA 0.315 56.718 56.400 0.004 0.000 0.938 144 E CB 0.675 30.340 29.700 -0.058 0.000 0.947 144 E HN 0.320 nan 8.360 nan 0.000 0.478 145 A N 2.902 125.741 122.820 0.032 0.000 2.524 145 A HA 0.777 5.094 4.320 -0.005 0.000 0.289 145 A C -0.835 176.721 177.584 -0.047 0.000 1.248 145 A CA -0.830 51.196 52.037 -0.018 0.000 0.712 145 A CB 1.991 20.898 19.000 -0.154 0.000 1.312 145 A HN 0.417 nan 8.150 nan 0.000 0.441 146 K N 0.700 121.054 120.400 -0.076 0.000 2.588 146 K HA 0.489 4.806 4.320 -0.005 0.000 0.250 146 K C -1.893 174.642 176.600 -0.109 0.000 0.972 146 K CA -0.284 55.960 56.287 -0.072 0.000 0.821 146 K CB 1.824 34.289 32.500 -0.057 0.000 1.249 146 K HN 0.563 nan 8.250 nan 0.000 0.442 147 V N 3.307 123.155 119.914 -0.110 0.000 2.461 147 V HA 0.306 4.423 4.120 -0.005 0.000 0.275 147 V C -0.128 175.861 176.094 -0.175 0.000 1.047 147 V CA -0.613 61.575 62.300 -0.187 0.000 0.955 147 V CB 1.122 32.809 31.823 -0.226 0.000 0.988 147 V HN 0.683 nan 8.190 nan 0.000 0.471 148 Q N 3.392 123.052 119.800 -0.234 0.000 2.327 148 Q HA 0.430 4.767 4.340 -0.005 0.000 0.270 148 Q C -1.328 174.526 176.000 -0.244 0.000 1.022 148 Q CA -0.302 55.397 55.803 -0.173 0.000 0.773 148 Q CB 1.368 30.054 28.738 -0.087 0.000 1.251 148 Q HN 0.727 nan 8.270 nan 0.000 0.457 149 W N 3.168 124.467 121.300 -0.000 0.000 2.253 149 W HA 0.364 5.021 4.660 -0.004 0.000 0.322 149 W C 0.282 176.782 176.519 -0.032 0.000 1.342 149 W CA -0.187 57.157 57.345 -0.002 0.000 1.218 149 W CB 0.576 30.052 29.460 0.027 0.000 1.205 149 W HN 0.327 nan 8.180 nan 0.000 0.551 150 K N 1.887 122.450 120.400 0.271 0.000 2.501 150 K HA 0.623 4.940 4.320 -0.005 0.000 0.252 150 K C -1.809 174.779 176.600 -0.020 0.000 0.934 150 K CA -0.689 55.645 56.287 0.079 0.000 0.797 150 K CB 1.824 34.327 32.500 0.005 0.000 1.270 150 K HN 0.257 nan 8.250 nan 0.000 0.431 151 V N 3.548 123.371 119.914 -0.152 0.000 2.525 151 V HA 0.221 4.338 4.120 -0.005 0.000 0.299 151 V C -0.608 175.260 176.094 -0.377 0.000 1.034 151 V CA -0.846 61.235 62.300 -0.365 0.000 0.863 151 V CB 1.644 33.221 31.823 -0.410 0.000 0.999 151 V HN 0.980 nan 8.190 nan 0.000 0.423 152 D N 4.462 124.629 120.400 -0.387 0.000 2.706 152 D HA -0.228 4.410 4.640 -0.005 0.000 0.230 152 D C 1.121 177.319 176.300 -0.170 0.000 1.184 152 D CA 1.273 55.124 54.000 -0.248 0.000 0.628 152 D CB -0.550 40.124 40.800 -0.210 0.000 1.019 152 D HN 0.864 nan 8.370 nan 0.000 0.415 153 N N -2.712 115.900 118.700 -0.147 0.000 2.863 153 N HA -0.243 4.494 4.740 -0.005 0.000 0.245 153 N C 0.043 175.499 175.510 -0.090 0.000 1.001 153 N CA 1.339 54.329 53.050 -0.100 0.000 0.901 153 N CB -1.011 37.432 38.487 -0.074 0.000 1.124 153 N HN 0.533 nan 8.380 nan 0.000 0.582 154 A N 0.835 123.583 122.820 -0.118 0.000 2.276 154 A HA 0.533 4.850 4.320 -0.005 0.000 0.300 154 A C 0.556 178.103 177.584 -0.062 0.000 1.235 154 A CA -0.562 51.419 52.037 -0.094 0.000 0.867 154 A CB 0.480 19.407 19.000 -0.121 0.000 1.137 154 A HN 0.344 nan 8.150 nan 0.000 0.527 155 L N 1.662 122.866 121.223 -0.030 0.000 2.395 155 L HA 0.533 4.870 4.340 -0.005 0.000 0.269 155 L C -0.270 176.613 176.870 0.023 0.000 1.133 155 L CA -0.004 54.838 54.840 0.004 0.000 0.812 155 L CB 0.715 42.776 42.059 0.003 0.000 1.125 155 L HN 0.582 nan 8.230 nan 0.000 0.452 156 Q N 2.980 122.824 119.800 0.073 0.000 2.325 156 Q HA 0.491 4.828 4.340 -0.005 0.000 0.262 156 Q C -1.056 174.999 176.000 0.091 0.000 0.968 156 Q CA -0.231 55.619 55.803 0.079 0.000 0.877 156 Q CB 1.524 30.325 28.738 0.104 0.000 1.253 156 Q HN 0.882 nan 8.270 nan 0.000 0.448 157 S N -0.627 115.107 115.700 0.057 0.000 2.521 157 S HA 0.785 5.253 4.470 -0.005 0.000 0.295 157 S C 0.812 175.437 174.600 0.043 0.000 1.098 157 S CA -0.177 58.056 58.200 0.055 0.000 0.999 157 S CB 1.964 65.189 63.200 0.042 0.000 1.034 157 S HN 0.866 nan 8.310 nan 0.000 0.483 158 G N 2.997 111.825 108.800 0.048 0.000 2.268 158 G HA2 -0.353 3.604 3.960 -0.005 0.000 0.240 158 G HA3 -0.353 3.604 3.960 -0.005 0.000 0.240 158 G C 0.544 175.462 174.900 0.031 0.000 1.010 158 G CA 0.211 45.333 45.100 0.037 0.000 0.618 158 G HN 1.018 nan 8.290 nan 0.000 0.516 159 N N 0.402 119.118 118.700 0.026 0.000 2.551 159 N HA 0.226 4.963 4.740 -0.005 0.000 0.199 159 N C 0.571 176.075 175.510 -0.010 0.000 1.277 159 N CA 0.822 53.874 53.050 0.003 0.000 0.870 159 N CB 0.036 38.514 38.487 -0.015 0.000 1.028 159 N HN 0.866 nan 8.380 nan 0.000 0.452 160 S N -0.325 115.399 115.700 0.040 0.000 2.541 160 S HA 0.349 4.816 4.470 -0.005 0.000 0.280 160 S C -1.373 173.285 174.600 0.096 0.000 1.112 160 S CA -0.885 57.363 58.200 0.081 0.000 0.925 160 S CB 2.386 65.709 63.200 0.206 0.000 1.067 160 S HN 0.242 nan 8.310 nan 0.000 0.479 161 Q N 1.399 121.265 119.800 0.110 0.000 2.372 161 Q HA 0.536 4.873 4.340 -0.005 0.000 0.273 161 Q C -1.296 174.787 176.000 0.139 0.000 1.078 161 Q CA -0.771 55.096 55.803 0.106 0.000 0.806 161 Q CB 2.658 31.437 28.738 0.068 0.000 1.332 161 Q HN 0.894 nan 8.270 nan 0.000 0.435 162 E N 0.586 120.858 120.200 0.120 0.000 2.288 162 E HA 0.713 5.060 4.350 -0.005 0.000 0.268 162 E C -1.321 175.337 176.600 0.097 0.000 0.885 162 E CA -0.676 55.797 56.400 0.122 0.000 0.767 162 E CB 2.312 32.089 29.700 0.128 0.000 1.220 162 E HN 0.336 nan 8.360 nan 0.000 0.427 163 S N 1.211 116.974 115.700 0.104 0.000 2.570 163 S HA 0.558 5.025 4.470 -0.005 0.000 0.286 163 S C -1.309 173.356 174.600 0.108 0.000 1.099 163 S CA -0.644 57.611 58.200 0.092 0.000 0.913 163 S CB 1.810 65.058 63.200 0.080 0.000 1.085 163 S HN 0.417 nan 8.310 nan 0.000 0.480 164 V N 2.912 122.884 119.914 0.096 0.000 2.531 164 V HA 0.441 4.558 4.120 -0.005 0.000 0.301 164 V C 0.321 176.477 176.094 0.103 0.000 1.034 164 V CA -0.972 61.392 62.300 0.108 0.000 0.865 164 V CB 1.717 33.601 31.823 0.101 0.000 0.995 164 V HN 1.043 nan 8.190 nan 0.000 0.424 165 T N 1.656 116.277 114.554 0.110 0.000 2.934 165 T HA 0.160 4.507 4.350 -0.005 0.000 0.306 165 T C 0.197 174.992 174.700 0.159 0.000 1.042 165 T CA -0.548 61.612 62.100 0.101 0.000 1.145 165 T CB 0.423 69.326 68.868 0.059 0.000 0.982 165 T HN 0.596 nan 8.240 nan 0.000 0.544 166 E N 1.849 122.116 120.200 0.112 0.000 2.537 166 E HA -0.086 4.261 4.350 -0.005 0.000 0.269 166 E C 0.507 177.112 176.600 0.008 0.000 1.038 166 E CA 0.220 56.683 56.400 0.104 0.000 0.977 166 E CB 0.224 29.956 29.700 0.053 0.000 0.973 166 E HN 0.755 nan 8.360 nan 0.000 0.456 167 Q N 1.911 121.675 119.800 -0.060 0.000 2.339 167 Q HA -0.141 4.196 4.340 -0.005 0.000 0.308 167 Q C -0.213 175.660 176.000 -0.212 0.000 1.097 167 Q CA 0.176 55.784 55.803 -0.326 0.000 1.007 167 Q CB 0.312 28.857 28.738 -0.322 0.000 1.051 167 Q HN 0.275 nan 8.270 nan 0.000 0.381 168 D N 2.064 122.316 120.400 -0.245 0.000 2.554 168 D HA -0.096 4.541 4.640 -0.005 0.000 0.251 168 D C 0.901 177.108 176.300 -0.155 0.000 1.213 168 D CA 0.459 54.356 54.000 -0.171 0.000 0.900 168 D CB 0.699 41.405 40.800 -0.156 0.000 1.135 168 D HN 0.661 nan 8.370 nan 0.000 0.522 169 S N 3.964 119.598 115.700 -0.111 0.000 2.447 169 S HA -0.110 4.357 4.470 -0.005 0.000 0.233 169 S C 1.525 176.067 174.600 -0.098 0.000 1.006 169 S CA 0.519 58.660 58.200 -0.099 0.000 0.957 169 S CB 0.324 63.486 63.200 -0.065 0.000 0.773 169 S HN 0.311 nan 8.310 nan 0.000 0.507 170 K N 0.778 121.125 120.400 -0.089 0.000 2.244 170 K HA 0.213 4.530 4.320 -0.005 0.000 0.200 170 K C 1.493 178.034 176.600 -0.099 0.000 1.052 170 K CA 0.769 57.006 56.287 -0.083 0.000 0.980 170 K CB -0.415 32.049 32.500 -0.060 0.000 0.838 170 K HN 0.305 nan 8.250 nan 0.000 0.481 171 D N 0.596 120.931 120.400 -0.109 0.000 2.213 171 D HA -0.004 4.633 4.640 -0.005 0.000 0.205 171 D C -0.180 176.026 176.300 -0.156 0.000 0.961 171 D CA 0.504 54.438 54.000 -0.111 0.000 0.853 171 D CB 0.341 41.081 40.800 -0.101 0.000 0.967 171 D HN -0.048 nan 8.370 nan 0.000 0.496 172 S N -0.195 115.388 115.700 -0.195 0.000 3.587 172 S HA -0.158 4.309 4.470 -0.005 0.000 0.337 172 S C 0.334 174.761 174.600 -0.288 0.000 1.119 172 S CA 0.790 58.833 58.200 -0.261 0.000 0.976 172 S CB -2.189 60.837 63.200 -0.290 0.000 0.922 172 S HN 0.393 nan 8.310 nan 0.000 0.503 173 T N -0.346 114.045 114.554 -0.271 0.000 2.927 173 T HA 0.698 5.045 4.350 -0.005 0.000 0.281 173 T C -0.218 174.204 174.700 -0.463 0.000 0.998 173 T CA -0.578 61.371 62.100 -0.252 0.000 1.019 173 T CB 0.842 69.616 68.868 -0.157 0.000 1.061 173 T HN 0.214 nan 8.240 nan 0.000 0.518 174 Y N -0.329 119.790 120.300 -0.301 0.000 2.446 174 Y HA 0.611 5.157 4.550 -0.005 0.000 0.338 174 Y C 0.558 176.060 175.900 -0.664 0.000 1.055 174 Y CA -0.820 57.021 58.100 -0.433 0.000 1.101 174 Y CB 2.265 40.492 38.460 -0.389 0.000 1.221 174 Y HN 0.632 nan 8.280 nan 0.000 0.460 175 S N 2.618 118.219 115.700 -0.166 0.000 2.542 175 S HA 0.699 5.166 4.470 -0.005 0.000 0.293 175 S C -1.757 172.945 174.600 0.170 0.000 1.089 175 S CA -0.684 57.513 58.200 -0.006 0.000 0.961 175 S CB 1.618 64.853 63.200 0.058 0.000 1.062 175 S HN 0.499 nan 8.310 nan 0.000 0.483 176 L N 1.080 122.499 121.223 0.326 0.000 2.385 176 L HA 0.839 5.176 4.340 -0.005 0.000 0.273 176 L C -0.503 176.496 176.870 0.215 0.000 0.990 176 L CA -0.449 54.551 54.840 0.267 0.000 0.821 176 L CB 1.618 43.853 42.059 0.293 0.000 1.279 176 L HN 0.512 nan 8.230 nan 0.000 0.412 177 S N 2.503 118.309 115.700 0.176 0.000 2.442 177 S HA 0.659 5.126 4.470 -0.005 0.000 0.297 177 S C -0.401 174.313 174.600 0.189 0.000 1.131 177 S CA -0.275 58.033 58.200 0.180 0.000 1.092 177 S CB 0.556 63.846 63.200 0.150 0.000 0.998 177 S HN 0.892 nan 8.310 nan 0.000 0.478 178 S N 3.590 119.433 115.700 0.238 0.000 2.433 178 S HA 0.510 4.978 4.470 -0.005 0.000 0.310 178 S C -0.536 174.332 174.600 0.447 0.000 1.097 178 S CA -0.538 57.860 58.200 0.330 0.000 1.103 178 S CB 0.535 63.926 63.200 0.318 0.000 0.992 178 S HN 0.773 nan 8.310 nan 0.000 0.469 179 T N 5.651 120.389 114.554 0.307 0.000 2.738 179 T HA 0.322 4.669 4.350 -0.005 0.000 0.298 179 T C -0.363 174.315 174.700 -0.036 0.000 0.962 179 T CA -0.382 61.815 62.100 0.162 0.000 0.972 179 T CB 0.537 69.455 68.868 0.083 0.000 0.928 179 T HN 0.479 nan 8.240 nan 0.000 0.474 180 L N 4.673 125.676 121.223 -0.367 0.000 2.261 180 L HA 0.392 4.729 4.340 -0.005 0.000 0.289 180 L C 0.161 176.841 176.870 -0.316 0.000 1.059 180 L CA 0.305 54.750 54.840 -0.658 0.000 0.816 180 L CB 0.337 41.448 42.059 -1.580 0.000 1.191 180 L HN 0.547 nan 8.230 nan 0.000 0.431 181 T N 6.218 120.659 114.554 -0.189 0.000 2.907 181 T HA 0.664 5.011 4.350 -0.005 0.000 0.284 181 T C -0.897 173.767 174.700 -0.060 0.000 1.004 181 T CA -0.466 61.574 62.100 -0.100 0.000 1.063 181 T CB 1.024 69.856 68.868 -0.059 0.000 0.992 181 T HN 0.529 nan 8.240 nan 0.000 0.483 182 L N 2.615 123.825 121.223 -0.023 0.000 2.902 182 L HA 0.259 4.596 4.340 -0.005 0.000 0.261 182 L C 0.012 176.908 176.870 0.043 0.000 0.928 182 L CA -0.723 54.138 54.840 0.034 0.000 1.024 182 L CB 1.945 44.052 42.059 0.080 0.000 1.629 182 L HN 0.861 nan 8.230 nan 0.000 0.478 183 S N 3.560 119.298 115.700 0.064 0.000 2.593 183 S HA -0.076 4.391 4.470 -0.005 0.000 0.300 183 S C 1.200 175.870 174.600 0.118 0.000 1.267 183 S CA 0.829 59.072 58.200 0.072 0.000 1.065 183 S CB 0.895 64.132 63.200 0.060 0.000 0.807 183 S HN 0.860 nan 8.310 nan 0.000 0.499 184 K N 3.873 124.320 120.400 0.079 0.000 2.052 184 K HA -0.272 4.045 4.320 -0.005 0.000 0.215 184 K C 2.304 178.982 176.600 0.130 0.000 1.053 184 K CA 1.964 58.313 56.287 0.104 0.000 0.934 184 K CB -0.994 31.534 32.500 0.047 0.000 0.717 184 K HN 0.883 nan 8.250 nan 0.000 0.450 185 A N 1.557 124.427 122.820 0.082 0.000 1.873 185 A HA -0.268 4.050 4.320 -0.005 0.000 0.218 185 A C 1.831 179.451 177.584 0.060 0.000 1.193 185 A CA 2.297 54.370 52.037 0.060 0.000 0.629 185 A CB -0.870 18.153 19.000 0.038 0.000 0.826 185 A HN 0.496 nan 8.150 nan 0.000 0.447 186 D N -1.777 118.682 120.400 0.099 0.000 2.104 186 D HA -0.182 4.455 4.640 -0.005 0.000 0.194 186 D C 1.677 178.095 176.300 0.197 0.000 0.994 186 D CA 1.664 55.747 54.000 0.138 0.000 0.830 186 D CB -0.640 40.275 40.800 0.192 0.000 0.959 186 D HN 0.574 nan 8.370 nan 0.000 0.452 187 Y N 1.879 122.278 120.300 0.166 0.000 1.967 187 Y HA -0.361 4.186 4.550 -0.005 0.000 0.260 187 Y C 2.338 178.350 175.900 0.187 0.000 1.181 187 Y CA 2.539 60.760 58.100 0.201 0.000 1.097 187 Y CB -0.384 38.123 38.460 0.078 0.000 0.934 187 Y HN -0.004 nan 8.280 nan 0.000 0.492 188 E N -0.069 120.167 120.200 0.060 0.000 2.108 188 E HA -0.307 4.041 4.350 -0.005 0.000 0.203 188 E C 2.295 178.838 176.600 -0.096 0.000 1.022 188 E CA 1.866 58.258 56.400 -0.013 0.000 0.823 188 E CB -0.248 29.480 29.700 0.045 0.000 0.744 188 E HN 0.358 nan 8.360 nan 0.000 0.456 189 K N 0.138 120.435 120.400 -0.171 0.000 2.074 189 K HA -0.128 4.189 4.320 -0.005 0.000 0.209 189 K C 0.223 176.537 176.600 -0.478 0.000 1.048 189 K CA 1.216 57.280 56.287 -0.372 0.000 0.926 189 K CB -0.175 31.996 32.500 -0.548 0.000 0.713 189 K HN 0.304 nan 8.250 nan 0.000 0.444 190 H N -1.032 118.009 119.070 -0.049 0.000 2.483 190 H HA 0.080 4.633 4.556 -0.005 0.000 0.338 190 H C 0.823 176.092 175.328 -0.098 0.000 1.152 190 H CA -0.461 55.513 56.048 -0.123 0.000 1.264 190 H CB 1.996 31.616 29.762 -0.237 0.000 1.510 190 H HN -0.101 nan 8.280 nan 0.000 0.530 191 K N 1.094 121.483 120.400 -0.018 0.000 2.161 191 K HA 0.138 4.455 4.320 -0.005 0.000 0.205 191 K C -0.433 176.130 176.600 -0.061 0.000 1.035 191 K CA 0.403 56.692 56.287 0.003 0.000 0.970 191 K CB 0.441 32.945 32.500 0.006 0.000 0.866 191 K HN 0.363 nan 8.250 nan 0.000 0.461 192 V N 2.348 122.098 119.914 -0.274 0.000 2.407 192 V HA 0.326 4.443 4.120 -0.005 0.000 0.278 192 V C -1.143 174.633 176.094 -0.530 0.000 1.037 192 V CA -0.639 61.494 62.300 -0.279 0.000 0.900 192 V CB 0.671 32.402 31.823 -0.153 0.000 0.983 192 V HN 0.155 nan 8.190 nan 0.000 0.459 193 Y N 2.464 122.568 120.300 -0.326 0.000 2.346 193 Y HA 0.759 5.306 4.550 -0.005 0.000 0.332 193 Y C 0.129 175.852 175.900 -0.295 0.000 0.985 193 Y CA -0.563 57.285 58.100 -0.421 0.000 1.112 193 Y CB 2.344 40.233 38.460 -0.953 0.000 1.170 193 Y HN 0.791 nan 8.280 nan 0.000 0.447 194 A N 2.098 124.995 122.820 0.128 0.000 2.456 194 A HA 0.577 4.894 4.320 -0.005 0.000 0.288 194 A C -1.697 175.881 177.584 -0.009 0.000 1.042 194 A CA -0.662 51.409 52.037 0.056 0.000 0.738 194 A CB 0.632 19.616 19.000 -0.028 0.000 1.266 194 A HN 0.817 nan 8.150 nan 0.000 0.407 195 c N 2.295 120.781 118.600 -0.190 0.000 2.322 195 c HA 0.754 5.321 4.570 -0.005 0.000 0.324 195 c C -0.247 173.653 174.090 -0.317 0.000 1.284 195 c CA -0.227 55.791 56.329 -0.518 0.000 1.606 195 c CB 0.439 42.584 42.510 -0.609 0.000 2.251 195 c HN 0.859 nan 8.230 nan 0.000 0.502 196 E N 4.482 124.489 120.200 -0.321 0.000 2.155 196 E HA 0.532 4.879 4.350 -0.005 0.000 0.264 196 E C -1.404 175.072 176.600 -0.205 0.000 0.886 196 E CA -0.254 56.019 56.400 -0.211 0.000 0.752 196 E CB 1.659 31.271 29.700 -0.146 0.000 1.133 196 E HN 0.639 nan 8.360 nan 0.000 0.414 197 V N 3.867 123.677 119.914 -0.173 0.000 2.384 197 V HA 0.354 4.471 4.120 -0.005 0.000 0.287 197 V C -0.129 175.896 176.094 -0.115 0.000 1.020 197 V CA -0.624 61.579 62.300 -0.163 0.000 0.850 197 V CB 1.585 33.292 31.823 -0.192 0.000 0.987 197 V HN 0.632 nan 8.190 nan 0.000 0.436 198 T N 4.797 119.292 114.554 -0.098 0.000 2.786 198 T HA 0.531 4.878 4.350 -0.005 0.000 0.283 198 T C -0.791 173.900 174.700 -0.016 0.000 0.992 198 T CA -0.325 61.740 62.100 -0.059 0.000 0.954 198 T CB 0.490 69.320 68.868 -0.064 0.000 0.934 198 T HN 0.775 nan 8.240 nan 0.000 0.440 199 H N 2.833 121.832 119.070 -0.119 0.000 3.026 199 H HA 0.127 4.680 4.556 -0.005 0.000 0.352 199 H C 1.076 176.366 175.328 -0.064 0.000 1.090 199 H CA -0.442 55.539 56.048 -0.113 0.000 1.268 199 H CB 1.798 31.457 29.762 -0.173 0.000 1.816 199 H HN 0.791 nan 8.280 nan 0.000 0.518 200 Q N 2.977 122.497 119.800 -0.467 0.000 2.160 200 Q HA -0.235 4.102 4.340 -0.005 0.000 0.219 200 Q C 0.772 176.729 176.000 -0.072 0.000 1.051 200 Q CA 2.660 58.266 55.803 -0.328 0.000 0.929 200 Q CB -0.913 27.642 28.738 -0.306 0.000 1.059 200 Q HN 0.749 nan 8.270 nan 0.000 0.428 201 G N 0.926 109.803 108.800 0.129 0.000 3.124 201 G HA2 0.328 4.285 3.960 -0.005 0.000 0.212 201 G HA3 0.328 4.285 3.960 -0.005 0.000 0.212 201 G C -0.030 174.955 174.900 0.141 0.000 1.181 201 G CA -0.221 44.993 45.100 0.191 0.000 0.803 201 G HN 0.215 nan 8.290 nan 0.000 0.529 202 L N 1.392 122.684 121.223 0.114 0.000 2.275 202 L HA 0.300 4.637 4.340 -0.005 0.000 0.288 202 L C 1.794 178.674 176.870 0.016 0.000 1.046 202 L CA -0.438 54.428 54.840 0.043 0.000 0.805 202 L CB 1.511 43.580 42.059 0.017 0.000 1.193 202 L HN 0.153 nan 8.230 nan 0.000 0.426 203 S N 1.559 117.264 115.700 0.008 0.000 2.460 203 S HA -0.197 4.271 4.470 -0.005 0.000 0.241 203 S C 0.998 175.593 174.600 -0.009 0.000 1.051 203 S CA 1.404 59.603 58.200 -0.001 0.000 1.223 203 S CB -0.444 62.754 63.200 -0.003 0.000 1.160 203 S HN 0.618 nan 8.310 nan 0.000 0.424 204 S N 3.041 118.732 115.700 -0.015 0.000 2.707 204 S HA 0.654 5.121 4.470 -0.005 0.000 0.276 204 S C -2.643 171.940 174.600 -0.029 0.000 1.179 204 S CA -1.172 57.014 58.200 -0.023 0.000 0.992 204 S CB 0.983 64.167 63.200 -0.025 0.000 1.030 204 S HN 0.427 nan 8.310 nan 0.000 0.554 205 P HA 0.365 nan 4.420 nan 0.000 0.286 205 P C -1.108 176.153 177.300 -0.064 0.000 1.261 205 P CA -0.666 62.403 63.100 -0.052 0.000 0.821 205 P CB 0.572 32.238 31.700 -0.057 0.000 1.013 206 V N -0.569 119.295 119.914 -0.082 0.000 2.532 206 V HA 0.706 4.823 4.120 -0.005 0.000 0.295 206 V C -0.287 175.741 176.094 -0.111 0.000 1.041 206 V CA -0.153 62.090 62.300 -0.095 0.000 0.926 206 V CB 1.370 33.126 31.823 -0.112 0.000 0.992 206 V HN 0.443 nan 8.190 nan 0.000 0.457 207 T N 4.827 119.321 114.554 -0.099 0.000 2.864 207 T HA 0.447 4.794 4.350 -0.005 0.000 0.299 207 T C -0.517 174.131 174.700 -0.087 0.000 1.011 207 T CA -0.625 61.415 62.100 -0.099 0.000 0.975 207 T CB 0.787 69.608 68.868 -0.080 0.000 0.962 207 T HN 0.738 nan 8.240 nan 0.000 0.448 208 K N 2.714 123.055 120.400 -0.097 0.000 2.183 208 K HA 0.701 5.018 4.320 -0.005 0.000 0.274 208 K C 0.037 176.640 176.600 0.005 0.000 1.009 208 K CA -0.583 55.672 56.287 -0.053 0.000 0.888 208 K CB 1.600 34.058 32.500 -0.070 0.000 1.078 208 K HN 0.706 nan 8.250 nan 0.000 0.459 209 S N 1.821 117.551 115.700 0.050 0.000 2.579 209 S HA 0.826 5.293 4.470 -0.005 0.000 0.272 209 S C -0.979 173.731 174.600 0.183 0.000 1.141 209 S CA -0.987 57.254 58.200 0.067 0.000 0.843 209 S CB 1.057 64.254 63.200 -0.006 0.000 1.122 209 S HN 0.501 nan 8.310 nan 0.000 0.468 210 F N -0.423 119.611 119.950 0.139 0.000 2.608 210 F HA 0.648 5.172 4.527 -0.005 0.000 0.309 210 F C -1.265 174.645 175.800 0.184 0.000 1.103 210 F CA -1.085 56.998 58.000 0.139 0.000 0.954 210 F CB 1.033 40.108 39.000 0.126 0.000 1.267 210 F HN 0.603 nan 8.300 nan 0.000 0.444 211 N N 4.202 123.107 118.700 0.342 0.000 2.439 211 N HA 0.198 4.935 4.740 -0.005 0.000 0.243 211 N C 0.019 175.757 175.510 0.379 0.000 1.088 211 N CA -0.854 52.369 53.050 0.288 0.000 0.940 211 N CB 0.833 39.415 38.487 0.159 0.000 1.180 211 N HN 0.623 nan 8.380 nan 0.000 0.505 212 R N 0.000 120.766 120.500 0.443 0.000 2.786 212 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 212 R CA 0.000 56.272 56.100 0.287 0.000 0.921 212 R CB 0.000 30.355 30.300 0.091 0.000 0.687 212 R HN 0.000 nan 8.270 nan 0.000 0.535