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 3fad_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VAAAVRGILR NAKLKPVYDS LDAVRHCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.839 176.300 -0.768 0.000 1.140 1 M CA 0.000 54.757 55.300 -0.905 0.000 0.988 1 M CB 0.000 31.552 32.600 -1.746 0.000 1.302 2 N N 1.849 120.188 118.700 -0.601 0.000 3.106 2 N HA 0.471 5.210 4.740 -0.001 0.000 0.253 2 N C -0.211 175.190 175.510 -0.181 0.000 1.506 2 N CA -0.794 52.137 53.050 -0.198 0.000 0.876 2 N CB 0.271 38.751 38.487 -0.011 0.000 1.452 2 N HN 0.558 nan 8.380 nan 0.000 0.542 3 I N -0.308 120.228 120.570 -0.057 0.000 2.286 3 I HA 0.046 4.216 4.170 -0.001 0.000 0.248 3 I C 1.090 177.042 176.117 -0.275 0.000 1.115 3 I CA 1.299 62.492 61.300 -0.179 0.000 1.392 3 I CB -0.581 37.253 38.000 -0.276 0.000 1.065 3 I HN 0.595 nan 8.210 nan 0.000 0.418 4 F N 1.009 120.888 119.950 -0.119 0.000 2.102 4 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 4 F C 2.504 178.353 175.800 0.081 0.000 1.105 4 F CA 1.799 59.773 58.000 -0.043 0.000 1.239 4 F CB -0.819 38.135 39.000 -0.076 0.000 0.991 4 F HN 0.110 nan 8.300 nan 0.000 0.474 5 E N -0.129 120.136 120.200 0.109 0.000 2.110 5 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 5 E C 2.213 178.759 176.600 -0.090 0.000 0.988 5 E CA 1.233 57.626 56.400 -0.012 0.000 0.804 5 E CB -0.299 29.322 29.700 -0.132 0.000 0.745 5 E HN 0.433 nan 8.360 nan 0.000 0.458 6 M N 0.714 120.178 119.600 -0.227 0.000 2.067 6 M HA -0.188 4.291 4.480 -0.001 0.000 0.260 6 M C 2.127 178.352 176.300 -0.124 0.000 1.069 6 M CA 1.561 56.651 55.300 -0.351 0.000 1.117 6 M CB -0.003 32.334 32.600 -0.439 0.000 1.334 6 M HN 0.121 nan 8.290 nan 0.000 0.407 7 L N -0.350 120.831 121.223 -0.070 0.000 2.156 7 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 7 L C 2.597 179.435 176.870 -0.054 0.000 1.095 7 L CA 0.802 55.602 54.840 -0.067 0.000 0.770 7 L CB -0.567 41.380 42.059 -0.188 0.000 0.914 7 L HN 0.319 nan 8.230 nan 0.000 0.439 8 R N 0.956 121.460 120.500 0.005 0.000 2.096 8 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 8 R C 1.988 178.263 176.300 -0.042 0.000 1.127 8 R CA 1.661 57.698 56.100 -0.104 0.000 0.968 8 R CB -0.580 29.708 30.300 -0.019 0.000 0.861 8 R HN 0.266 nan 8.270 nan 0.000 0.440 9 I N 0.461 121.047 120.570 0.026 0.000 2.179 9 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 9 I C 1.462 177.629 176.117 0.083 0.000 1.088 9 I CA 1.674 63.019 61.300 0.076 0.000 1.357 9 I CB -0.296 37.817 38.000 0.188 0.000 1.051 9 I HN 0.186 nan 8.210 nan 0.000 0.409 10 D N 0.221 120.693 120.400 0.120 0.000 2.183 10 D HA -0.115 4.525 4.640 -0.001 0.000 0.203 10 D C 2.042 178.391 176.300 0.081 0.000 0.969 10 D CA 1.000 55.075 54.000 0.126 0.000 0.842 10 D CB -0.019 40.888 40.800 0.180 0.000 0.957 10 D HN 0.337 nan 8.370 nan 0.000 0.484 11 E N -0.090 120.132 120.200 0.036 0.000 2.389 11 E HA 0.228 4.578 4.350 -0.001 0.000 0.199 11 E C 1.315 177.924 176.600 0.015 0.000 0.978 11 E CA 0.406 56.841 56.400 0.058 0.000 0.912 11 E CB 0.870 30.599 29.700 0.049 0.000 0.907 11 E HN 0.174 nan 8.360 nan 0.000 0.494 12 G N 1.624 110.399 108.800 -0.041 0.000 2.750 12 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.228 12 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.228 12 G C -0.931 173.912 174.900 -0.096 0.000 1.367 12 G CA -0.120 44.937 45.100 -0.072 0.000 0.871 12 G HN 0.177 nan 8.290 nan 0.000 0.560 13 L N -0.021 121.143 121.223 -0.098 0.000 2.482 13 L HA 0.843 5.183 4.340 -0.001 0.000 0.269 13 L C -0.142 176.679 176.870 -0.082 0.000 0.967 13 L CA -0.580 54.214 54.840 -0.076 0.000 0.851 13 L CB 1.589 43.606 42.059 -0.068 0.000 1.242 13 L HN 0.799 nan 8.230 nan 0.000 0.404 14 R N 5.352 125.822 120.500 -0.050 0.000 2.575 14 R HA 0.503 4.842 4.340 -0.001 0.000 0.293 14 R C -0.001 176.346 176.300 0.078 0.000 0.983 14 R CA -0.725 55.345 56.100 -0.050 0.000 0.887 14 R CB 1.960 32.097 30.300 -0.272 0.000 1.184 14 R HN 0.687 nan 8.270 nan 0.000 0.445 15 L N 1.526 122.784 121.223 0.057 0.000 2.592 15 L HA 0.197 4.536 4.340 -0.001 0.000 0.227 15 L C 0.091 177.014 176.870 0.088 0.000 1.127 15 L CA 0.726 55.607 54.840 0.069 0.000 0.884 15 L CB -0.074 42.007 42.059 0.036 0.000 1.065 15 L HN 0.352 nan 8.230 nan 0.000 0.457 16 K N 0.521 120.991 120.400 0.117 0.000 2.259 16 K HA 0.488 4.808 4.320 -0.001 0.000 0.249 16 K C -0.361 176.362 176.600 0.204 0.000 0.942 16 K CA -0.908 55.452 56.287 0.121 0.000 0.816 16 K CB 2.618 35.173 32.500 0.091 0.000 1.155 16 K HN -0.115 nan 8.250 nan 0.000 0.428 17 I N 3.318 123.978 120.570 0.148 0.000 2.826 17 I HA -0.126 4.043 4.170 -0.001 0.000 0.295 17 I C -0.204 176.072 176.117 0.265 0.000 1.213 17 I CA 0.508 61.900 61.300 0.152 0.000 1.436 17 I CB -0.337 37.688 38.000 0.042 0.000 1.348 17 I HN 0.571 nan 8.210 nan 0.000 0.570 18 Y N 4.238 124.639 120.300 0.169 0.000 2.644 18 Y HA 0.648 5.198 4.550 -0.001 0.000 0.338 18 Y C -1.144 174.863 175.900 0.178 0.000 1.119 18 Y CA -1.670 56.521 58.100 0.153 0.000 1.060 18 Y CB 0.890 39.405 38.460 0.092 0.000 1.294 18 Y HN 0.257 nan 8.280 nan 0.000 0.472 19 K N 2.271 122.776 120.400 0.174 0.000 2.183 19 K HA 0.216 4.536 4.320 -0.001 0.000 0.274 19 K C -0.825 175.830 176.600 0.090 0.000 1.009 19 K CA -0.833 55.441 56.287 -0.021 0.000 0.888 19 K CB 0.998 33.437 32.500 -0.100 0.000 1.078 19 K HN 0.823 nan 8.250 nan 0.000 0.459 20 D N 0.799 121.185 120.400 -0.023 0.000 2.356 20 D HA -0.087 4.552 4.640 -0.001 0.000 0.258 20 D C 1.130 177.453 176.300 0.040 0.000 1.279 20 D CA -0.147 53.908 54.000 0.091 0.000 1.016 20 D CB 0.101 40.940 40.800 0.066 0.000 1.107 20 D HN 0.562 nan 8.370 nan 0.000 0.544 21 T N -3.303 111.287 114.554 0.059 0.000 2.962 21 T HA -0.105 4.245 4.350 -0.001 0.000 0.270 21 T C 1.049 175.710 174.700 -0.064 0.000 1.088 21 T CA 0.762 62.872 62.100 0.017 0.000 1.127 21 T CB -0.205 68.692 68.868 0.048 0.000 0.883 21 T HN 0.381 nan 8.240 nan 0.000 0.493 22 E N 0.888 121.002 120.200 -0.142 0.000 2.479 22 E HA 0.252 4.602 4.350 -0.001 0.000 0.193 22 E C 1.570 177.800 176.600 -0.616 0.000 1.049 22 E CA 0.523 56.714 56.400 -0.347 0.000 0.870 22 E CB 0.157 29.636 29.700 -0.370 0.000 0.944 22 E HN 0.739 nan 8.360 nan 0.000 0.492 23 G N 1.072 109.620 108.800 -0.420 0.000 2.141 23 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.242 23 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.242 23 G C -0.110 174.531 174.900 -0.432 0.000 0.982 23 G CA -0.051 44.812 45.100 -0.395 0.000 0.662 23 G HN 0.294 nan 8.290 nan 0.000 0.527 24 Y N -0.587 119.597 120.300 -0.193 0.000 2.334 24 Y HA 0.587 5.137 4.550 -0.001 0.000 0.328 24 Y C 0.744 176.494 175.900 -0.251 0.000 1.130 24 Y CA -1.599 56.364 58.100 -0.230 0.000 1.163 24 Y CB 0.827 39.215 38.460 -0.120 0.000 1.207 24 Y HN 0.122 nan 8.280 nan 0.000 0.471 25 Y N 1.624 121.969 120.300 0.075 0.000 2.526 25 Y HA 0.187 4.736 4.550 -0.001 0.000 0.330 25 Y C 0.521 176.340 175.900 -0.135 0.000 1.156 25 Y CA 0.067 58.136 58.100 -0.052 0.000 1.419 25 Y CB 0.416 38.865 38.460 -0.018 0.000 1.250 25 Y HN 0.518 nan 8.280 nan 0.000 0.540 26 T N 4.358 118.825 114.554 -0.145 0.000 2.843 26 T HA 0.702 5.051 4.350 -0.001 0.000 0.302 26 T C -1.270 173.229 174.700 -0.335 0.000 1.232 26 T CA -0.704 61.198 62.100 -0.330 0.000 1.009 26 T CB 2.028 70.527 68.868 -0.616 0.000 1.254 26 T HN 0.535 nan 8.240 nan 0.000 0.504 27 I N -0.397 120.150 120.570 -0.039 0.000 3.093 27 I HA 0.590 4.760 4.170 -0.001 0.000 0.308 27 I C 0.484 176.782 176.117 0.301 0.000 1.303 27 I CA 0.322 61.737 61.300 0.192 0.000 0.975 27 I CB 1.700 39.793 38.000 0.155 0.000 1.286 27 I HN 0.937 nan 8.210 nan 0.000 0.459 28 G N 4.139 113.113 108.800 0.290 0.000 2.531 28 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.274 28 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.274 28 G C -0.185 174.816 174.900 0.169 0.000 1.159 28 G CA 0.192 45.403 45.100 0.186 0.000 0.969 28 G HN 0.732 nan 8.290 nan 0.000 0.554 29 I N 2.722 123.343 120.570 0.085 0.000 2.325 29 I HA 0.460 4.630 4.170 -0.001 0.000 0.285 29 I C 1.450 177.671 176.117 0.174 0.000 1.128 29 I CA 0.709 61.958 61.300 -0.084 0.000 1.261 29 I CB 0.068 37.674 38.000 -0.655 0.000 1.529 29 I HN 1.828 nan 8.210 nan 0.000 0.557 30 G N 2.710 111.694 108.800 0.307 0.000 2.221 30 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.265 30 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.265 30 G C 0.157 175.236 174.900 0.298 0.000 1.041 30 G CA 0.047 45.375 45.100 0.381 0.000 0.807 30 G HN 0.756 nan 8.290 nan 0.000 0.502 31 H N -0.354 118.817 119.070 0.169 0.000 3.004 31 H HA 0.502 5.058 4.556 -0.001 0.000 0.267 31 H C 0.671 176.000 175.328 0.003 0.000 1.165 31 H CA -0.786 55.308 56.048 0.077 0.000 1.450 31 H CB 0.376 30.198 29.762 0.099 0.000 1.488 31 H HN 0.356 nan 8.280 nan 0.000 0.478 32 L N 5.769 126.740 121.223 -0.419 0.000 2.462 32 L HA 0.065 4.404 4.340 -0.001 0.000 0.272 32 L C -0.055 176.597 176.870 -0.364 0.000 1.166 32 L CA 0.463 55.123 54.840 -0.299 0.000 0.880 32 L CB 0.251 42.161 42.059 -0.248 0.000 1.142 32 L HN 0.861 nan 8.230 nan 0.000 0.473 33 L N 3.124 124.272 121.223 -0.124 0.000 2.145 33 L HA 0.220 4.560 4.340 -0.001 0.000 0.201 33 L C 0.807 177.651 176.870 -0.043 0.000 1.075 33 L CA 0.857 55.681 54.840 -0.027 0.000 0.773 33 L CB -0.063 42.034 42.059 0.063 0.000 0.936 33 L HN 0.817 nan 8.230 nan 0.000 0.451 34 T N -1.991 112.538 114.554 -0.041 0.000 2.907 34 T HA 0.165 4.515 4.350 -0.001 0.000 0.344 34 T C -0.540 174.081 174.700 -0.131 0.000 1.675 34 T CA -0.667 61.396 62.100 -0.062 0.000 1.076 34 T CB 1.338 70.213 68.868 0.011 0.000 1.483 34 T HN -0.016 nan 8.240 nan 0.000 0.487 35 K N 1.195 121.436 120.400 -0.265 0.000 2.404 35 K HA 0.206 4.526 4.320 -0.001 0.000 0.194 35 K C 0.825 177.369 176.600 -0.094 0.000 1.023 35 K CA -0.121 55.878 56.287 -0.481 0.000 1.094 35 K CB 0.374 32.421 32.500 -0.755 0.000 0.841 35 K HN 0.455 nan 8.250 nan 0.000 0.523 36 S N 2.276 117.979 115.700 0.005 0.000 2.549 36 S HA 0.078 4.548 4.470 -0.001 0.000 0.283 36 S C -1.652 173.049 174.600 0.170 0.000 1.320 36 S CA -1.316 56.931 58.200 0.078 0.000 1.058 36 S CB 0.667 63.909 63.200 0.071 0.000 0.882 36 S HN 0.029 nan 8.310 nan 0.000 0.498 37 P HA 0.082 nan 4.420 nan 0.000 0.245 37 P C -0.024 177.446 177.300 0.285 0.000 1.212 37 P CA 0.128 63.329 63.100 0.170 0.000 0.774 37 P CB -0.078 31.680 31.700 0.097 0.000 0.999 38 S N 0.519 116.359 115.700 0.232 0.000 2.430 38 S HA 0.193 4.662 4.470 -0.001 0.000 0.289 38 S C 1.056 175.698 174.600 0.069 0.000 1.143 38 S CA -0.729 57.562 58.200 0.150 0.000 1.067 38 S CB 0.076 63.316 63.200 0.067 0.000 0.964 38 S HN -0.123 nan 8.310 nan 0.000 0.485 39 L N 6.157 127.340 121.223 -0.067 0.000 2.079 39 L HA -0.040 4.299 4.340 -0.001 0.000 0.210 39 L C 1.908 178.617 176.870 -0.268 0.000 1.081 39 L CA 1.906 56.465 54.840 -0.468 0.000 0.752 39 L CB -0.843 41.009 42.059 -0.345 0.000 0.896 39 L HN 0.664 nan 8.230 nan 0.000 0.433 40 N N 0.096 118.724 118.700 -0.119 0.000 2.166 40 N HA -0.131 4.608 4.740 -0.001 0.000 0.186 40 N C 1.829 177.299 175.510 -0.067 0.000 1.019 40 N CA 1.518 54.521 53.050 -0.079 0.000 0.856 40 N CB -0.395 38.069 38.487 -0.039 0.000 0.993 40 N HN 0.540 nan 8.380 nan 0.000 0.426 41 A N 0.917 123.709 122.820 -0.046 0.000 1.933 41 A HA 0.035 4.355 4.320 -0.001 0.000 0.218 41 A C 2.367 179.928 177.584 -0.037 0.000 1.175 41 A CA 1.827 53.850 52.037 -0.023 0.000 0.628 41 A CB -0.742 18.264 19.000 0.009 0.000 0.814 41 A HN 0.311 nan 8.150 nan 0.000 0.444 42 A N -0.097 122.672 122.820 -0.085 0.000 1.902 42 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 42 A C 2.102 179.634 177.584 -0.087 0.000 1.181 42 A CA 1.843 53.824 52.037 -0.094 0.000 0.623 42 A CB -0.435 18.408 19.000 -0.261 0.000 0.818 42 A HN 0.542 nan 8.150 nan 0.000 0.443 43 K N -0.483 119.845 120.400 -0.120 0.000 2.097 43 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 43 K C 2.446 179.022 176.600 -0.039 0.000 1.049 43 K CA 1.364 57.606 56.287 -0.076 0.000 0.933 43 K CB -0.224 32.227 32.500 -0.081 0.000 0.717 43 K HN 0.438 nan 8.250 nan 0.000 0.442 44 S N 0.866 116.546 115.700 -0.034 0.000 2.356 44 S HA -0.154 4.315 4.470 -0.001 0.000 0.223 44 S C 1.796 176.393 174.600 -0.005 0.000 1.032 44 S CA 1.190 59.380 58.200 -0.017 0.000 1.005 44 S CB -0.101 63.090 63.200 -0.015 0.000 0.867 44 S HN 0.198 nan 8.310 nan 0.000 0.449 45 E N 0.908 121.108 120.200 -0.000 0.000 2.118 45 E HA -0.137 4.213 4.350 -0.001 0.000 0.195 45 E C 2.059 178.680 176.600 0.035 0.000 0.992 45 E CA 0.876 57.288 56.400 0.021 0.000 0.804 45 E CB -0.649 29.068 29.700 0.028 0.000 0.741 45 E HN 0.469 nan 8.360 nan 0.000 0.458 46 L N 1.852 123.090 121.223 0.025 0.000 2.017 46 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 46 L C 1.524 178.397 176.870 0.006 0.000 1.073 46 L CA 1.964 56.819 54.840 0.025 0.000 0.745 46 L CB -0.570 41.498 42.059 0.014 0.000 0.894 46 L HN -0.095 nan 8.230 nan 0.000 0.432 47 D N -0.346 120.053 120.400 -0.000 0.000 2.117 47 D HA -0.224 4.415 4.640 -0.001 0.000 0.197 47 D C 2.134 178.433 176.300 -0.002 0.000 0.987 47 D CA 1.413 55.411 54.000 -0.004 0.000 0.829 47 D CB -0.106 40.690 40.800 -0.006 0.000 0.961 47 D HN 0.412 nan 8.370 nan 0.000 0.460 48 K N 0.656 121.058 120.400 0.003 0.000 2.057 48 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 48 K C 1.971 178.574 176.600 0.005 0.000 1.049 48 K CA 1.362 57.652 56.287 0.005 0.000 0.931 48 K CB -0.046 32.460 32.500 0.010 0.000 0.714 48 K HN 0.034 nan 8.250 nan 0.000 0.440 49 A N 0.916 123.741 122.820 0.008 0.000 1.930 49 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 49 A C 1.923 179.488 177.584 -0.033 0.000 1.175 49 A CA 1.152 53.182 52.037 -0.011 0.000 0.627 49 A CB -0.264 18.720 19.000 -0.026 0.000 0.815 49 A HN 0.315 nan 8.150 nan 0.000 0.443 50 I N -1.840 118.713 120.570 -0.027 0.000 3.035 50 I HA 0.132 4.301 4.170 -0.001 0.000 0.271 50 I C 1.783 177.892 176.117 -0.013 0.000 1.190 50 I CA 1.360 62.645 61.300 -0.025 0.000 1.472 50 I CB -1.201 36.786 38.000 -0.021 0.000 1.116 50 I HN 0.506 nan 8.210 nan 0.000 0.443 51 G N 2.822 111.617 108.800 -0.009 0.000 2.132 51 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.234 51 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.234 51 G C 0.350 175.247 174.900 -0.005 0.000 0.989 51 G CA 0.427 45.524 45.100 -0.006 0.000 0.676 51 G HN 0.589 nan 8.290 nan 0.000 0.522 52 R N -1.981 118.516 120.500 -0.005 0.000 2.752 52 R HA 0.555 4.894 4.340 -0.001 0.000 0.271 52 R C -1.228 175.069 176.300 -0.005 0.000 1.026 52 R CA -1.124 54.973 56.100 -0.004 0.000 0.901 52 R CB 0.299 30.597 30.300 -0.004 0.000 1.243 52 R HN -0.052 nan 8.270 nan 0.000 0.463 53 N N 0.651 119.349 118.700 -0.004 0.000 2.448 53 N HA 0.139 4.879 4.740 -0.001 0.000 0.250 53 N C -0.027 175.480 175.510 -0.005 0.000 1.136 53 N CA -0.212 52.835 53.050 -0.005 0.000 0.953 53 N CB 0.646 39.130 38.487 -0.005 0.000 1.251 53 N HN 0.514 nan 8.380 nan 0.000 0.502 54 C N 0.821 120.119 119.300 -0.005 0.000 2.563 54 C HA 0.114 4.574 4.460 -0.001 0.000 0.268 54 C C 1.369 176.358 174.990 -0.002 0.000 1.365 54 C CA -0.456 58.561 59.018 -0.002 0.000 1.754 54 C CB -1.211 26.529 27.740 -0.000 0.000 1.932 54 C HN 0.743 nan 8.230 nan 0.000 0.536 55 N N 0.140 118.835 118.700 -0.007 0.000 2.708 55 N HA -0.173 4.567 4.740 -0.001 0.000 0.249 55 N C 0.862 176.367 175.510 -0.008 0.000 1.097 55 N CA 1.467 54.511 53.050 -0.009 0.000 0.710 55 N CB -1.321 37.163 38.487 -0.004 0.000 1.032 55 N HN 0.875 nan 8.380 nan 0.000 0.551 56 G N -3.024 105.770 108.800 -0.010 0.000 2.159 56 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.256 56 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.256 56 G C -0.151 174.760 174.900 0.019 0.000 0.977 56 G CA 0.432 45.529 45.100 -0.005 0.000 0.652 56 G HN 0.848 nan 8.290 nan 0.000 0.531 57 V N 1.617 121.542 119.914 0.020 0.000 2.733 57 V HA 0.746 4.866 4.120 -0.001 0.000 0.306 57 V C 0.355 176.463 176.094 0.024 0.000 1.084 57 V CA -0.428 61.889 62.300 0.029 0.000 0.905 57 V CB 1.982 33.820 31.823 0.024 0.000 1.010 57 V HN 0.747 nan 8.190 nan 0.000 0.424 58 I N 0.952 121.541 120.570 0.030 0.000 3.170 58 I HA 0.899 5.069 4.170 -0.001 0.000 0.312 58 I C 0.286 176.416 176.117 0.022 0.000 1.085 58 I CA -0.637 60.677 61.300 0.023 0.000 0.999 58 I CB 2.512 40.526 38.000 0.023 0.000 1.233 58 I HN 0.662 nan 8.210 nan 0.000 0.467 59 T N -1.160 113.404 114.554 0.017 0.000 2.902 59 T HA 0.286 4.635 4.350 -0.001 0.000 0.280 59 T C 0.784 175.495 174.700 0.019 0.000 0.992 59 T CA -0.536 61.573 62.100 0.015 0.000 1.015 59 T CB 1.828 70.701 68.868 0.010 0.000 1.044 59 T HN 0.899 nan 8.240 nan 0.000 0.520 60 K N 0.280 120.690 120.400 0.016 0.000 2.032 60 K HA -0.197 4.123 4.320 -0.001 0.000 0.209 60 K C 1.424 178.038 176.600 0.024 0.000 1.048 60 K CA 2.035 58.333 56.287 0.018 0.000 0.927 60 K CB -0.361 32.145 32.500 0.010 0.000 0.712 60 K HN 0.626 nan 8.250 nan 0.000 0.441 61 D N 0.659 121.070 120.400 0.018 0.000 2.117 61 D HA -0.149 4.491 4.640 -0.001 0.000 0.197 61 D C 1.739 178.055 176.300 0.026 0.000 0.987 61 D CA 1.250 55.261 54.000 0.019 0.000 0.829 61 D CB -0.086 40.719 40.800 0.009 0.000 0.961 61 D HN 0.394 nan 8.370 nan 0.000 0.460 62 E N 0.429 120.641 120.200 0.020 0.000 2.072 62 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 62 E C 2.113 178.730 176.600 0.028 0.000 0.985 62 E CA 0.928 57.338 56.400 0.016 0.000 0.801 62 E CB -0.049 29.654 29.700 0.006 0.000 0.750 62 E HN 0.197 nan 8.360 nan 0.000 0.452 63 A N 1.455 124.300 122.820 0.041 0.000 1.908 63 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 63 A C 1.918 179.578 177.584 0.126 0.000 1.181 63 A CA 1.683 53.761 52.037 0.067 0.000 0.627 63 A CB -0.452 18.581 19.000 0.055 0.000 0.818 63 A HN 0.179 nan 8.150 nan 0.000 0.445 64 E N -0.665 119.608 120.200 0.122 0.000 2.150 64 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 64 E C 2.067 178.782 176.600 0.193 0.000 0.985 64 E CA 1.216 57.736 56.400 0.199 0.000 0.814 64 E CB -0.099 29.676 29.700 0.124 0.000 0.752 64 E HN 0.675 nan 8.360 nan 0.000 0.466 65 K N 1.096 121.560 120.400 0.106 0.000 2.026 65 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 65 K C 2.097 178.758 176.600 0.101 0.000 1.048 65 K CA 0.987 57.320 56.287 0.077 0.000 0.929 65 K CB -0.052 32.468 32.500 0.033 0.000 0.713 65 K HN 0.066 nan 8.250 nan 0.000 0.439 66 L N 0.223 121.495 121.223 0.082 0.000 2.042 66 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 66 L C 2.472 179.501 176.870 0.265 0.000 1.076 66 L CA 1.029 55.904 54.840 0.058 0.000 0.749 66 L CB -0.540 41.435 42.059 -0.141 0.000 0.893 66 L HN 0.235 nan 8.230 nan 0.000 0.432 67 F N 1.661 121.713 119.950 0.169 0.000 2.102 67 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 67 F C 2.361 178.355 175.800 0.324 0.000 1.105 67 F CA 1.513 59.684 58.000 0.285 0.000 1.239 67 F CB -0.527 38.627 39.000 0.256 0.000 0.991 67 F HN 0.115 nan 8.300 nan 0.000 0.474 68 N N 0.512 119.361 118.700 0.248 0.000 2.120 68 N HA -0.186 4.554 4.740 -0.001 0.000 0.188 68 N C 1.850 177.444 175.510 0.140 0.000 1.024 68 N CA 1.564 54.722 53.050 0.180 0.000 0.852 68 N CB -0.636 37.904 38.487 0.088 0.000 1.003 68 N HN 0.504 nan 8.380 nan 0.000 0.424 69 Q N 0.237 120.116 119.800 0.132 0.000 2.084 69 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 69 Q C 1.006 177.075 176.000 0.114 0.000 0.978 69 Q CA 1.146 57.010 55.803 0.101 0.000 0.844 69 Q CB -0.021 28.768 28.738 0.085 0.000 0.898 69 Q HN 0.358 nan 8.270 nan 0.000 0.426 70 D N -0.134 120.379 120.400 0.189 0.000 2.117 70 D HA -0.108 4.532 4.640 -0.001 0.000 0.198 70 D C 1.983 178.398 176.300 0.191 0.000 0.982 70 D CA 0.814 54.926 54.000 0.186 0.000 0.828 70 D CB -0.122 40.858 40.800 0.300 0.000 0.967 70 D HN 0.034 nan 8.370 nan 0.000 0.464 71 V N 1.426 121.440 119.914 0.168 0.000 2.295 71 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 71 V C 2.533 178.606 176.094 -0.034 0.000 1.049 71 V CA 1.815 64.106 62.300 -0.015 0.000 1.024 71 V CB -0.834 30.684 31.823 -0.508 0.000 0.648 71 V HN 0.182 nan 8.190 nan 0.000 0.447 72 A N 0.025 122.842 122.820 -0.004 0.000 1.902 72 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 72 A C 2.417 179.990 177.584 -0.017 0.000 1.181 72 A CA 2.158 54.191 52.037 -0.005 0.000 0.623 72 A CB -0.795 18.220 19.000 0.026 0.000 0.818 72 A HN 0.583 nan 8.150 nan 0.000 0.443 73 A N -0.222 122.599 122.820 0.001 0.000 1.933 73 A HA 0.170 4.490 4.320 -0.001 0.000 0.218 73 A C 2.485 180.047 177.584 -0.036 0.000 1.175 73 A CA 2.023 54.049 52.037 -0.017 0.000 0.628 73 A CB -0.942 18.052 19.000 -0.009 0.000 0.814 73 A HN 1.035 nan 8.150 nan 0.000 0.444 74 A N -0.492 122.318 122.820 -0.017 0.000 1.877 74 A HA -0.004 4.316 4.320 -0.001 0.000 0.216 74 A C 2.239 179.776 177.584 -0.079 0.000 1.186 74 A CA 1.853 53.878 52.037 -0.020 0.000 0.620 74 A CB -0.944 18.099 19.000 0.071 0.000 0.822 74 A HN 0.393 nan 8.150 nan 0.000 0.443 75 V N -0.160 119.692 119.914 -0.103 0.000 2.307 75 V HA -0.209 3.911 4.120 -0.001 0.000 0.245 75 V C 2.656 178.617 176.094 -0.222 0.000 1.045 75 V CA 2.306 64.483 62.300 -0.205 0.000 1.024 75 V CB -0.801 30.917 31.823 -0.175 0.000 0.651 75 V HN 0.572 nan 8.190 nan 0.000 0.449 76 R N 1.067 121.485 120.500 -0.135 0.000 2.120 76 R HA -0.060 4.280 4.340 -0.001 0.000 0.234 76 R C 2.204 178.437 176.300 -0.112 0.000 1.123 76 R CA 1.541 57.571 56.100 -0.116 0.000 0.975 76 R CB -1.218 29.040 30.300 -0.070 0.000 0.866 76 R HN 0.488 nan 8.270 nan 0.000 0.446 77 G N 0.439 109.180 108.800 -0.099 0.000 2.446 77 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 77 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.217 77 G C 1.514 176.354 174.900 -0.100 0.000 1.168 77 G CA 1.053 46.103 45.100 -0.084 0.000 0.771 77 G HN 0.346 nan 8.290 nan 0.000 0.551 78 I N 0.523 121.005 120.570 -0.146 0.000 2.151 78 I HA -0.191 3.978 4.170 -0.001 0.000 0.243 78 I C 2.687 178.702 176.117 -0.171 0.000 1.080 78 I CA 0.886 62.084 61.300 -0.171 0.000 1.339 78 I CB -0.179 37.645 38.000 -0.294 0.000 1.039 78 I HN 0.134 nan 8.210 nan 0.000 0.409 79 L N -0.121 120.972 121.223 -0.216 0.000 2.201 79 L HA -0.152 4.188 4.340 -0.001 0.000 0.212 79 L C 2.375 179.196 176.870 -0.082 0.000 1.105 79 L CA 1.164 55.912 54.840 -0.154 0.000 0.775 79 L CB -0.505 41.460 42.059 -0.157 0.000 0.913 79 L HN 0.188 nan 8.230 nan 0.000 0.440 80 R N -0.391 120.064 120.500 -0.074 0.000 2.297 80 R HA 0.034 4.373 4.340 -0.001 0.000 0.197 80 R C 0.645 176.925 176.300 -0.034 0.000 0.943 80 R CA -0.091 55.981 56.100 -0.046 0.000 1.038 80 R CB -0.077 30.196 30.300 -0.044 0.000 0.957 80 R HN 0.220 nan 8.270 nan 0.000 0.484 81 N N 0.539 119.217 118.700 -0.037 0.000 2.425 81 N HA 0.107 4.847 4.740 -0.001 0.000 0.268 81 N C 0.319 175.824 175.510 -0.008 0.000 0.991 81 N CA 0.025 53.063 53.050 -0.021 0.000 0.931 81 N CB 1.731 40.205 38.487 -0.022 0.000 1.130 81 N HN 0.015 nan 8.380 nan 0.000 0.493 82 A N 4.607 127.426 122.820 -0.002 0.000 2.070 82 A HA -0.089 4.231 4.320 -0.001 0.000 0.220 82 A C 1.899 179.491 177.584 0.014 0.000 1.159 82 A CA 1.193 53.234 52.037 0.006 0.000 0.656 82 A CB -0.033 18.970 19.000 0.004 0.000 0.800 82 A HN 0.755 nan 8.150 nan 0.000 0.453 83 K N -0.745 119.664 120.400 0.015 0.000 2.186 83 K HA 0.171 4.490 4.320 -0.001 0.000 0.202 83 K C 1.601 178.222 176.600 0.035 0.000 1.052 83 K CA 0.804 57.105 56.287 0.023 0.000 0.965 83 K CB -0.123 32.391 32.500 0.023 0.000 0.746 83 K HN 0.464 nan 8.250 nan 0.000 0.457 84 L N 0.681 121.924 121.223 0.032 0.000 2.298 84 L HA 0.009 4.349 4.340 -0.001 0.000 0.209 84 L C 2.499 179.419 176.870 0.083 0.000 1.084 84 L CA 0.537 55.409 54.840 0.053 0.000 0.816 84 L CB -0.222 41.854 42.059 0.029 0.000 0.967 84 L HN 0.077 nan 8.230 nan 0.000 0.460 85 K N 0.916 121.347 120.400 0.051 0.000 2.032 85 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 85 K C -0.568 176.106 176.600 0.123 0.000 1.048 85 K CA 1.575 57.903 56.287 0.068 0.000 0.927 85 K CB -0.725 31.789 32.500 0.024 0.000 0.712 85 K HN 0.158 nan 8.250 nan 0.000 0.441 86 P HA -0.105 nan 4.420 nan 0.000 0.217 86 P C 1.518 178.884 177.300 0.109 0.000 1.150 86 P CA 0.968 64.121 63.100 0.087 0.000 0.832 86 P CB -0.021 31.711 31.700 0.054 0.000 0.787 87 V N -0.924 119.060 119.914 0.117 0.000 2.307 87 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 87 V C 2.527 178.737 176.094 0.194 0.000 1.045 87 V CA 1.707 64.082 62.300 0.126 0.000 1.024 87 V CB -1.562 30.322 31.823 0.102 0.000 0.651 87 V HN -0.018 nan 8.190 nan 0.000 0.449 88 Y N 1.525 121.894 120.300 0.115 0.000 2.097 88 Y HA -0.279 4.270 4.550 -0.002 0.000 0.282 88 Y C 2.358 178.396 175.900 0.230 0.000 1.152 88 Y CA 2.210 60.413 58.100 0.171 0.000 1.136 88 Y CB -0.278 38.216 38.460 0.057 0.000 0.975 88 Y HN 0.285 nan 8.280 nan 0.000 0.498 89 D N -0.916 119.664 120.400 0.299 0.000 2.310 89 D HA -0.122 4.518 4.640 -0.001 0.000 0.212 89 D C 2.305 178.695 176.300 0.150 0.000 0.965 89 D CA 1.274 55.411 54.000 0.228 0.000 0.879 89 D CB -0.297 40.614 40.800 0.186 0.000 0.921 89 D HN 0.488 nan 8.370 nan 0.000 0.510 90 S N -0.671 115.100 115.700 0.118 0.000 2.489 90 S HA 0.016 4.485 4.470 -0.001 0.000 0.228 90 S C 1.019 175.654 174.600 0.057 0.000 0.995 90 S CA -0.097 58.150 58.200 0.079 0.000 0.934 90 S CB -0.072 63.169 63.200 0.068 0.000 0.771 90 S HN 0.085 nan 8.310 nan 0.000 0.522 91 L N 2.944 124.172 121.223 0.008 0.000 2.421 91 L HA 0.360 4.699 4.340 -0.001 0.000 0.263 91 L C 0.607 177.215 176.870 -0.436 0.000 1.122 91 L CA -0.904 53.852 54.840 -0.140 0.000 0.804 91 L CB 0.439 42.392 42.059 -0.176 0.000 1.150 91 L HN 0.395 nan 8.230 nan 0.000 0.457 92 D N 0.970 121.131 120.400 -0.399 0.000 2.377 92 D HA 0.072 4.712 4.640 -0.001 0.000 0.245 92 D C 0.688 176.537 176.300 -0.752 0.000 1.196 92 D CA -0.169 53.558 54.000 -0.456 0.000 0.962 92 D CB 1.480 42.117 40.800 -0.272 0.000 1.127 92 D HN 0.572 nan 8.370 nan 0.000 0.471 93 A N 0.787 123.342 122.820 -0.442 0.000 2.015 93 A HA -0.062 4.258 4.320 -0.001 0.000 0.219 93 A C 2.295 179.756 177.584 -0.206 0.000 1.163 93 A CA 1.055 52.955 52.037 -0.228 0.000 0.646 93 A CB -0.657 18.341 19.000 -0.002 0.000 0.806 93 A HN 0.435 nan 8.150 nan 0.000 0.448 94 V N -0.094 119.621 119.914 -0.332 0.000 2.323 94 V HA -0.205 3.915 4.120 -0.001 0.000 0.244 94 V C 2.538 178.295 176.094 -0.562 0.000 1.041 94 V CA 1.991 63.961 62.300 -0.550 0.000 1.025 94 V CB -0.769 30.602 31.823 -0.754 0.000 0.656 94 V HN 0.516 nan 8.190 nan 0.000 0.451 95 R N -0.834 119.374 120.500 -0.486 0.000 2.148 95 R HA -0.112 4.228 4.340 -0.001 0.000 0.227 95 R C 2.186 178.347 176.300 -0.232 0.000 1.103 95 R CA 1.355 57.220 56.100 -0.392 0.000 0.983 95 R CB -0.484 29.657 30.300 -0.266 0.000 0.874 95 R HN 0.665 nan 8.270 nan 0.000 0.451 96 H N -0.523 118.397 119.070 -0.250 0.000 2.353 96 H HA -0.204 4.351 4.556 -0.001 0.000 0.298 96 H C 2.260 177.553 175.328 -0.059 0.000 1.103 96 H CA 1.405 57.309 56.048 -0.241 0.000 1.293 96 H CB -0.029 29.542 29.762 -0.319 0.000 1.372 96 H HN 0.234 nan 8.280 nan 0.000 0.501 97 C N 0.387 119.690 119.300 0.005 0.000 2.425 97 C HA -0.105 4.354 4.460 -0.001 0.000 0.277 97 C C 3.100 178.015 174.990 -0.124 0.000 1.280 97 C CA 0.742 59.753 59.018 -0.012 0.000 1.744 97 C CB -1.031 26.752 27.740 0.072 0.000 1.989 97 C HN 0.666 nan 8.230 nan 0.000 0.491 98 A N 0.105 122.713 122.820 -0.354 0.000 1.902 98 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 98 A C 2.038 179.445 177.584 -0.296 0.000 1.181 98 A CA 1.621 53.310 52.037 -0.580 0.000 0.623 98 A CB -0.588 17.527 19.000 -1.476 0.000 0.818 98 A HN 0.492 nan 8.150 nan 0.000 0.443 99 L N -0.106 121.103 121.223 -0.023 0.000 2.056 99 L HA -0.041 4.298 4.340 -0.001 0.000 0.207 99 L C 2.214 179.165 176.870 0.135 0.000 1.078 99 L CA 1.557 56.548 54.840 0.252 0.000 0.749 99 L CB -0.410 41.887 42.059 0.396 0.000 0.901 99 L HN 0.433 nan 8.230 nan 0.000 0.433 100 I N -0.303 120.346 120.570 0.130 0.000 2.226 100 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 100 I C 2.386 178.550 176.117 0.079 0.000 1.100 100 I CA 1.369 62.722 61.300 0.087 0.000 1.374 100 I CB -0.648 37.389 38.000 0.061 0.000 1.057 100 I HN 0.431 nan 8.210 nan 0.000 0.413 101 N N 1.405 120.129 118.700 0.040 0.000 2.069 101 N HA -0.208 4.532 4.740 -0.001 0.000 0.191 101 N C 1.961 177.542 175.510 0.118 0.000 1.031 101 N CA 1.863 54.954 53.050 0.068 0.000 0.852 101 N CB -0.126 38.389 38.487 0.047 0.000 1.018 101 N HN 0.287 nan 8.380 nan 0.000 0.423 102 M N -0.015 119.599 119.600 0.025 0.000 2.108 102 M HA -0.141 4.339 4.480 -0.001 0.000 0.261 102 M C 2.235 178.484 176.300 -0.086 0.000 1.066 102 M CA 1.156 56.369 55.300 -0.144 0.000 1.107 102 M CB -0.232 32.151 32.600 -0.362 0.000 1.356 102 M HN -0.042 nan 8.290 nan 0.000 0.406 103 V N -0.198 119.706 119.914 -0.016 0.000 2.427 103 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 103 V C 2.114 178.244 176.094 0.060 0.000 1.051 103 V CA 1.727 64.026 62.300 -0.002 0.000 1.048 103 V CB -0.790 31.034 31.823 0.002 0.000 0.666 103 V HN 0.348 nan 8.190 nan 0.000 0.456 104 F N 0.717 120.659 119.950 -0.013 0.000 2.126 104 F HA -0.255 4.272 4.527 -0.001 0.000 0.299 104 F C 2.573 178.399 175.800 0.043 0.000 1.096 104 F CA 2.419 60.434 58.000 0.025 0.000 1.255 104 F CB -0.200 38.834 39.000 0.056 0.000 0.997 104 F HN 0.135 nan 8.300 nan 0.000 0.479 105 Q N -0.081 119.897 119.800 0.296 0.000 2.049 105 Q HA -0.171 4.169 4.340 -0.001 0.000 0.198 105 Q C 1.907 177.969 176.000 0.103 0.000 0.971 105 Q CA 1.937 57.880 55.803 0.233 0.000 0.833 105 Q CB -0.051 28.851 28.738 0.273 0.000 0.896 105 Q HN 0.630 nan 8.270 nan 0.000 0.434 106 M N -2.744 116.874 119.600 0.030 0.000 2.300 106 M HA 0.421 4.901 4.480 -0.001 0.000 0.313 106 M C 0.280 176.574 176.300 -0.009 0.000 0.988 106 M CA 0.403 55.714 55.300 0.017 0.000 1.012 106 M CB 1.661 34.247 32.600 -0.023 0.000 1.586 106 M HN 0.093 nan 8.290 nan 0.000 0.562 107 G N 2.003 110.783 108.800 -0.034 0.000 2.712 107 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.686 107 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.686 107 G C -0.102 174.777 174.900 -0.035 0.000 1.321 107 G CA 0.072 45.145 45.100 -0.044 0.000 0.813 107 G HN 0.601 nan 8.290 nan 0.000 0.599 108 E N -0.547 119.632 120.200 -0.036 0.000 2.072 108 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 108 E C 2.374 178.969 176.600 -0.009 0.000 0.985 108 E CA 1.990 58.373 56.400 -0.028 0.000 0.801 108 E CB -0.220 29.460 29.700 -0.034 0.000 0.750 108 E HN 0.608 nan 8.360 nan 0.000 0.452 109 T N -0.030 114.522 114.554 -0.005 0.000 2.821 109 T HA -0.066 4.283 4.350 -0.001 0.000 0.267 109 T C 1.729 176.451 174.700 0.036 0.000 1.046 109 T CA 1.054 63.161 62.100 0.011 0.000 1.139 109 T CB -0.497 68.374 68.868 0.004 0.000 0.871 109 T HN 0.393 nan 8.240 nan 0.000 0.454 110 G N 1.243 110.067 108.800 0.040 0.000 2.421 110 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.216 110 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.216 110 G C 1.675 176.667 174.900 0.154 0.000 1.171 110 G CA 0.870 46.024 45.100 0.090 0.000 0.775 110 G HN 0.443 nan 8.290 nan 0.000 0.543 111 V N 1.479 121.420 119.914 0.044 0.000 2.515 111 V HA -0.042 4.078 4.120 -0.001 0.000 0.250 111 V C 3.228 179.378 176.094 0.093 0.000 1.058 111 V CA 1.734 64.021 62.300 -0.022 0.000 1.064 111 V CB -0.649 31.083 31.823 -0.151 0.000 0.675 111 V HN 0.457 nan 8.190 nan 0.000 0.461 112 A N 0.597 123.458 122.820 0.069 0.000 2.121 112 A HA 0.032 4.351 4.320 -0.001 0.000 0.218 112 A C 2.230 179.869 177.584 0.091 0.000 1.154 112 A CA 1.368 53.444 52.037 0.066 0.000 0.679 112 A CB -0.739 18.282 19.000 0.034 0.000 0.795 112 A HN 0.540 nan 8.150 nan 0.000 0.458 113 G N -1.923 106.949 108.800 0.120 0.000 2.744 113 G HA2 0.092 4.051 3.960 -0.001 0.000 0.211 113 G HA3 0.092 4.051 3.960 -0.001 0.000 0.211 113 G C 0.407 175.357 174.900 0.083 0.000 1.143 113 G CA -0.059 45.090 45.100 0.080 0.000 0.788 113 G HN 0.376 nan 8.290 nan 0.000 0.534 114 F N 2.201 122.137 119.950 -0.024 0.000 2.798 114 F HA 0.178 4.703 4.527 -0.002 0.000 0.324 114 F C 2.092 177.876 175.800 -0.027 0.000 1.210 114 F CA -0.087 57.898 58.000 -0.025 0.000 1.379 114 F CB -0.487 38.483 39.000 -0.049 0.000 1.368 114 F HN -0.045 nan 8.300 nan 0.000 0.565 115 T N -0.684 113.916 114.554 0.077 0.000 2.665 115 T HA -0.228 4.121 4.350 -0.001 0.000 0.268 115 T C 2.013 176.730 174.700 0.029 0.000 1.035 115 T CA 1.682 63.808 62.100 0.044 0.000 1.151 115 T CB -0.073 68.804 68.868 0.014 0.000 0.862 115 T HN 0.342 nan 8.240 nan 0.000 0.438 116 N N 0.940 119.648 118.700 0.014 0.000 2.216 116 N HA 0.013 4.753 4.740 -0.001 0.000 0.183 116 N C 2.163 177.681 175.510 0.015 0.000 1.017 116 N CA 0.802 53.854 53.050 0.004 0.000 0.861 116 N CB -0.409 38.072 38.487 -0.011 0.000 0.986 116 N HN 0.276 nan 8.380 nan 0.000 0.428 117 S N 1.391 117.125 115.700 0.056 0.000 2.368 117 S HA 0.059 4.529 4.470 -0.001 0.000 0.224 117 S C 2.155 176.749 174.600 -0.011 0.000 1.029 117 S CA 0.527 58.759 58.200 0.053 0.000 0.988 117 S CB -0.199 63.102 63.200 0.169 0.000 0.838 117 S HN 0.226 nan 8.310 nan 0.000 0.462 118 L N 1.124 122.356 121.223 0.014 0.000 2.083 118 L HA -0.106 4.234 4.340 -0.001 0.000 0.209 118 L C 2.742 179.597 176.870 -0.024 0.000 1.083 118 L CA 1.269 56.100 54.840 -0.015 0.000 0.752 118 L CB -0.444 41.630 42.059 0.024 0.000 0.899 118 L HN 0.268 nan 8.230 nan 0.000 0.433 119 R N 0.428 120.917 120.500 -0.019 0.000 2.073 119 R HA -0.181 4.158 4.340 -0.001 0.000 0.234 119 R C 2.323 178.583 176.300 -0.067 0.000 1.134 119 R CA 1.629 57.708 56.100 -0.035 0.000 0.952 119 R CB -0.178 30.105 30.300 -0.028 0.000 0.850 119 R HN 0.276 nan 8.270 nan 0.000 0.433 120 M N 0.525 120.083 119.600 -0.070 0.000 2.159 120 M HA -0.166 4.314 4.480 -0.001 0.000 0.263 120 M C 2.239 178.438 176.300 -0.169 0.000 1.063 120 M CA 1.502 56.736 55.300 -0.109 0.000 1.110 120 M CB -0.193 32.362 32.600 -0.074 0.000 1.374 120 M HN 0.195 nan 8.290 nan 0.000 0.411 121 L N -0.362 120.792 121.223 -0.115 0.000 2.046 121 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 121 L C 2.634 179.432 176.870 -0.120 0.000 1.077 121 L CA 1.438 56.236 54.840 -0.070 0.000 0.747 121 L CB -0.678 41.356 42.059 -0.042 0.000 0.896 121 L HN 0.358 nan 8.230 nan 0.000 0.432 122 Q N -0.012 119.740 119.800 -0.080 0.000 2.170 122 Q HA -0.246 4.094 4.340 -0.001 0.000 0.203 122 Q C 2.077 177.991 176.000 -0.143 0.000 0.976 122 Q CA 1.489 57.253 55.803 -0.065 0.000 0.858 122 Q CB 0.078 28.798 28.738 -0.031 0.000 0.907 122 Q HN 0.502 nan 8.270 nan 0.000 0.433 123 Q N -0.176 119.505 119.800 -0.199 0.000 2.451 123 Q HA -0.002 4.337 4.340 -0.001 0.000 0.206 123 Q C -0.390 175.367 176.000 -0.405 0.000 0.947 123 Q CA 0.351 56.015 55.803 -0.232 0.000 0.937 123 Q CB 0.386 29.013 28.738 -0.186 0.000 1.025 123 Q HN 0.218 nan 8.270 nan 0.000 0.511 124 K N 0.310 120.285 120.400 -0.707 0.000 3.117 124 K HA -0.202 4.117 4.320 -0.001 0.000 0.269 124 K C -0.707 175.100 176.600 -1.322 0.000 1.098 124 K CA 0.492 55.895 56.287 -1.473 0.000 0.785 124 K CB -1.275 30.682 32.500 -0.904 0.000 1.242 124 K HN 0.246 nan 8.250 nan 0.000 0.491 125 R N 0.293 120.324 120.500 -0.781 0.000 3.235 125 R HA 0.089 4.428 4.340 -0.001 0.000 0.232 125 R C 0.617 176.778 176.300 -0.231 0.000 1.475 125 R CA -0.254 55.599 56.100 -0.412 0.000 1.405 125 R CB -0.156 30.008 30.300 -0.226 0.000 1.266 125 R HN 0.302 nan 8.270 nan 0.000 0.650 126 W N 0.452 121.747 121.300 -0.008 0.000 2.381 126 W HA -0.111 4.549 4.660 0.001 0.000 0.301 126 W C 1.242 177.768 176.519 0.011 0.000 1.205 126 W CA 0.238 57.586 57.345 0.004 0.000 1.285 126 W CB 0.110 29.580 29.460 0.016 0.000 1.133 126 W HN 0.366 nan 8.180 nan 0.000 0.521 127 D N 0.285 120.812 120.400 0.210 0.000 2.149 127 D HA -0.137 4.503 4.640 -0.001 0.000 0.201 127 D C 1.777 178.126 176.300 0.083 0.000 0.972 127 D CA 1.328 55.407 54.000 0.132 0.000 0.835 127 D CB -0.432 40.422 40.800 0.089 0.000 0.966 127 D HN 0.251 nan 8.370 nan 0.000 0.476 128 E N 0.562 120.790 120.200 0.046 0.000 2.051 128 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 128 E C 2.100 178.717 176.600 0.028 0.000 0.991 128 E CA 1.047 57.456 56.400 0.017 0.000 0.799 128 E CB -0.081 29.608 29.700 -0.018 0.000 0.748 128 E HN 0.200 nan 8.360 nan 0.000 0.449 129 A N 1.537 124.382 122.820 0.042 0.000 1.908 129 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 129 A C 2.402 180.035 177.584 0.082 0.000 1.181 129 A CA 1.772 53.836 52.037 0.045 0.000 0.627 129 A CB -0.715 18.317 19.000 0.054 0.000 0.818 129 A HN 0.301 nan 8.150 nan 0.000 0.445 130 A N -0.560 122.333 122.820 0.121 0.000 1.877 130 A HA -0.032 4.288 4.320 -0.001 0.000 0.216 130 A C 2.243 179.870 177.584 0.071 0.000 1.186 130 A CA 1.861 53.978 52.037 0.132 0.000 0.620 130 A CB -1.036 18.050 19.000 0.143 0.000 0.822 130 A HN 0.413 nan 8.150 nan 0.000 0.443 131 V N 0.600 120.538 119.914 0.039 0.000 2.287 131 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 131 V C 2.413 178.503 176.094 -0.008 0.000 1.053 131 V CA 2.469 64.765 62.300 -0.006 0.000 1.027 131 V CB -1.085 30.736 31.823 -0.003 0.000 0.646 131 V HN 0.761 nan 8.190 nan 0.000 0.447 132 N N -0.205 118.511 118.700 0.027 0.000 2.188 132 N HA -0.098 4.642 4.740 -0.001 0.000 0.184 132 N C 1.681 177.254 175.510 0.104 0.000 1.018 132 N CA 1.100 54.174 53.050 0.040 0.000 0.858 132 N CB -0.222 38.287 38.487 0.038 0.000 0.989 132 N HN 0.419 nan 8.380 nan 0.000 0.426 133 L N -0.238 121.091 121.223 0.176 0.000 2.127 133 L HA -0.105 4.234 4.340 -0.001 0.000 0.211 133 L C 2.157 179.243 176.870 0.361 0.000 1.089 133 L CA 1.172 56.241 54.840 0.381 0.000 0.757 133 L CB -0.420 41.890 42.059 0.418 0.000 0.899 133 L HN 0.250 nan 8.230 nan 0.000 0.434 134 A N -0.600 122.239 122.820 0.033 0.000 2.168 134 A HA -0.083 4.236 4.320 -0.001 0.000 0.215 134 A C 1.309 178.759 177.584 -0.223 0.000 1.152 134 A CA 0.606 52.411 52.037 -0.386 0.000 0.716 134 A CB -0.243 18.244 19.000 -0.854 0.000 0.794 134 A HN 0.255 nan 8.150 nan 0.000 0.465 135 K N 1.810 122.186 120.400 -0.040 0.000 2.502 135 K HA 0.226 4.546 4.320 -0.001 0.000 0.244 135 K C -0.581 176.046 176.600 0.046 0.000 1.249 135 K CA 0.216 56.498 56.287 -0.009 0.000 1.193 135 K CB -0.167 32.320 32.500 -0.022 0.000 1.674 135 K HN 0.493 nan 8.250 nan 0.000 0.302 136 S N -1.295 114.489 115.700 0.139 0.000 2.550 136 S HA 0.276 4.746 4.470 -0.001 0.000 0.270 136 S C 0.526 175.279 174.600 0.255 0.000 1.145 136 S CA -1.167 57.149 58.200 0.194 0.000 0.852 136 S CB 2.012 65.469 63.200 0.427 0.000 1.119 136 S HN 0.457 nan 8.310 nan 0.000 0.465 137 R N 0.057 120.684 120.500 0.211 0.000 2.091 137 R HA -0.146 4.193 4.340 -0.001 0.000 0.238 137 R C 1.834 178.322 176.300 0.313 0.000 1.136 137 R CA 2.224 58.453 56.100 0.215 0.000 0.959 137 R CB -0.489 29.912 30.300 0.168 0.000 0.856 137 R HN 0.801 nan 8.270 nan 0.000 0.437 138 W N 0.677 122.116 121.300 0.233 0.000 2.302 138 W HA -0.332 4.328 4.660 0.001 0.000 0.320 138 W C 1.937 178.593 176.519 0.228 0.000 1.241 138 W CA 2.075 59.572 57.345 0.255 0.000 1.264 138 W CB -1.118 28.566 29.460 0.374 0.000 1.154 138 W HN 0.226 nan 8.180 nan 0.000 0.483 139 Y N 1.484 121.781 120.300 -0.005 0.000 2.181 139 Y HA -0.261 4.289 4.550 -0.000 0.000 0.288 139 Y C 2.219 178.034 175.900 -0.140 0.000 1.146 139 Y CA 2.761 60.697 58.100 -0.273 0.000 1.164 139 Y CB -0.958 37.437 38.460 -0.109 0.000 0.982 139 Y HN 0.037 nan 8.280 nan 0.000 0.515 140 N N -0.567 118.192 118.700 0.098 0.000 2.188 140 N HA -0.177 4.562 4.740 -0.001 0.000 0.184 140 N C 1.647 177.122 175.510 -0.058 0.000 1.018 140 N CA 1.442 54.505 53.050 0.020 0.000 0.858 140 N CB -0.087 38.462 38.487 0.104 0.000 0.989 140 N HN 0.364 nan 8.380 nan 0.000 0.426 141 Q N -0.535 119.254 119.800 -0.019 0.000 2.163 141 Q HA 0.054 4.393 4.340 -0.001 0.000 0.198 141 Q C 0.496 176.455 176.000 -0.068 0.000 0.954 141 Q CA 1.050 56.843 55.803 -0.015 0.000 0.851 141 Q CB 0.017 28.789 28.738 0.056 0.000 0.928 141 Q HN 0.445 nan 8.270 nan 0.000 0.459 142 T N -1.877 112.592 114.554 -0.142 0.000 3.504 142 T HA 0.289 4.639 4.350 -0.001 0.000 0.286 142 T C -2.274 172.207 174.700 -0.364 0.000 1.530 142 T CA -1.532 60.461 62.100 -0.178 0.000 1.652 142 T CB 1.298 70.128 68.868 -0.063 0.000 0.895 142 T HN -0.096 nan 8.240 nan 0.000 0.674 143 P HA -0.060 nan 4.420 nan 0.000 0.216 143 P C 1.146 178.170 177.300 -0.459 0.000 1.153 143 P CA 0.993 63.693 63.100 -0.666 0.000 0.844 143 P CB 0.244 31.577 31.700 -0.612 0.000 0.787 144 N N -0.062 118.472 118.700 -0.277 0.000 2.142 144 N HA -0.124 4.616 4.740 -0.001 0.000 0.186 144 N C 2.021 177.427 175.510 -0.173 0.000 1.023 144 N CA 0.894 53.827 53.050 -0.195 0.000 0.852 144 N CB -0.794 37.611 38.487 -0.135 0.000 0.998 144 N HN 0.180 nan 8.380 nan 0.000 0.424 145 R N 0.822 121.234 120.500 -0.147 0.000 2.075 145 R HA 0.011 4.351 4.340 -0.001 0.000 0.232 145 R C 1.951 178.196 176.300 -0.092 0.000 1.126 145 R CA 1.354 57.418 56.100 -0.059 0.000 0.963 145 R CB -0.209 30.111 30.300 0.034 0.000 0.858 145 R HN 0.160 nan 8.270 nan 0.000 0.435 146 A N 1.298 123.904 122.820 -0.357 0.000 1.902 146 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 146 A C 1.999 179.453 177.584 -0.216 0.000 1.181 146 A CA 1.609 53.251 52.037 -0.659 0.000 0.623 146 A CB -0.334 17.845 19.000 -1.368 0.000 0.818 146 A HN 0.358 nan 8.150 nan 0.000 0.443 147 K N -0.618 119.692 120.400 -0.149 0.000 2.057 147 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 147 K C 2.324 178.926 176.600 0.004 0.000 1.049 147 K CA 1.489 57.777 56.287 0.002 0.000 0.931 147 K CB -0.188 32.293 32.500 -0.031 0.000 0.714 147 K HN 0.411 nan 8.250 nan 0.000 0.440 148 R N 0.383 120.849 120.500 -0.055 0.000 2.073 148 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 148 R C 2.325 178.687 176.300 0.103 0.000 1.134 148 R CA 1.324 57.368 56.100 -0.093 0.000 0.952 148 R CB -0.469 29.614 30.300 -0.361 0.000 0.850 148 R HN 0.015 nan 8.270 nan 0.000 0.433 149 V N 1.443 121.478 119.914 0.202 0.000 2.343 149 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 149 V C 2.273 178.499 176.094 0.220 0.000 1.051 149 V CA 1.704 64.153 62.300 0.248 0.000 1.036 149 V CB -0.386 31.707 31.823 0.450 0.000 0.654 149 V HN 0.274 nan 8.190 nan 0.000 0.451 150 I N -0.062 120.701 120.570 0.321 0.000 2.226 150 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 150 I C 2.542 178.793 176.117 0.222 0.000 1.100 150 I CA 1.809 63.329 61.300 0.367 0.000 1.374 150 I CB -0.650 37.533 38.000 0.305 0.000 1.057 150 I HN 0.304 nan 8.210 nan 0.000 0.413 151 T N 0.110 114.737 114.554 0.122 0.000 2.788 151 T HA -0.167 4.183 4.350 -0.001 0.000 0.268 151 T C 1.891 176.592 174.700 0.003 0.000 1.044 151 T CA 2.020 64.155 62.100 0.058 0.000 1.139 151 T CB -0.322 68.563 68.868 0.027 0.000 0.867 151 T HN 0.400 nan 8.240 nan 0.000 0.454 152 T N 1.672 116.211 114.554 -0.024 0.000 2.708 152 T HA -0.047 4.303 4.350 -0.001 0.000 0.266 152 T C 1.568 176.109 174.700 -0.265 0.000 1.037 152 T CA 1.024 63.006 62.100 -0.196 0.000 1.146 152 T CB -0.490 68.234 68.868 -0.239 0.000 0.865 152 T HN 0.262 nan 8.240 nan 0.000 0.435 153 F N 1.327 121.206 119.950 -0.118 0.000 2.171 153 F HA 0.061 4.588 4.527 0.000 0.000 0.300 153 F C 2.567 178.219 175.800 -0.246 0.000 1.090 153 F CA 0.620 58.519 58.000 -0.168 0.000 1.293 153 F CB -0.475 38.537 39.000 0.020 0.000 1.013 153 F HN -0.001 nan 8.300 nan 0.000 0.486 154 R N -0.047 120.503 120.500 0.084 0.000 2.075 154 R HA -0.141 4.199 4.340 -0.001 0.000 0.232 154 R C 2.098 178.308 176.300 -0.150 0.000 1.126 154 R CA 2.072 58.203 56.100 0.052 0.000 0.963 154 R CB -0.363 29.993 30.300 0.094 0.000 0.858 154 R HN 0.410 nan 8.270 nan 0.000 0.435 155 T N -4.430 110.010 114.554 -0.190 0.000 3.015 155 T HA 0.192 4.542 4.350 -0.001 0.000 0.250 155 T C 1.270 175.768 174.700 -0.335 0.000 1.057 155 T CA 0.491 62.464 62.100 -0.213 0.000 1.066 155 T CB 0.593 69.388 68.868 -0.121 0.000 0.959 155 T HN 0.384 nan 8.240 nan 0.000 0.488 156 G N 2.015 110.550 108.800 -0.441 0.000 2.225 156 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.267 156 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.267 156 G C 0.226 174.880 174.900 -0.410 0.000 1.024 156 G CA 0.871 45.682 45.100 -0.481 0.000 0.784 156 G HN 1.263 nan 8.290 nan 0.000 0.507 157 T N -4.705 109.635 114.554 -0.356 0.000 2.907 157 T HA 0.583 4.933 4.350 -0.001 0.000 0.290 157 T C 0.402 174.923 174.700 -0.299 0.000 1.066 157 T CA -0.611 61.325 62.100 -0.274 0.000 1.012 157 T CB 1.366 70.176 68.868 -0.096 0.000 1.184 157 T HN 0.288 nan 8.240 nan 0.000 0.522 158 W N 0.305 121.601 121.300 -0.005 0.000 3.400 158 W HA 0.253 4.913 4.660 0.000 0.000 0.347 158 W C 0.783 177.354 176.519 0.085 0.000 1.218 158 W CA -0.585 56.792 57.345 0.054 0.000 1.837 158 W CB 0.062 29.539 29.460 0.028 0.000 1.067 158 W HN 0.744 nan 8.180 nan 0.000 0.701 159 D N 0.708 121.230 120.400 0.204 0.000 2.182 159 D HA -0.191 4.449 4.640 -0.001 0.000 0.201 159 D C 2.217 178.581 176.300 0.108 0.000 0.986 159 D CA 1.519 55.598 54.000 0.131 0.000 0.847 159 D CB -0.337 40.498 40.800 0.057 0.000 0.942 159 D HN 0.179 nan 8.370 nan 0.000 0.467 160 A N -1.050 121.834 122.820 0.107 0.000 2.167 160 A HA -0.079 4.241 4.320 -0.001 0.000 0.214 160 A C 1.215 178.674 177.584 -0.209 0.000 1.151 160 A CA 0.757 52.753 52.037 -0.068 0.000 0.735 160 A CB -0.319 18.595 19.000 -0.143 0.000 0.802 160 A HN 0.281 nan 8.150 nan 0.000 0.467 161 Y N -0.925 119.453 120.300 0.130 0.000 2.467 161 Y HA 0.292 4.841 4.550 -0.001 0.000 0.259 161 Y C 1.431 177.355 175.900 0.041 0.000 1.084 161 Y CA 0.596 58.753 58.100 0.095 0.000 1.275 161 Y CB 0.423 38.967 38.460 0.140 0.000 1.208 161 Y HN 0.145 nan 8.280 nan 0.000 0.511 162 K N 1.545 122.064 120.400 0.199 0.000 2.312 162 K HA 0.571 4.891 4.320 -0.001 0.000 0.287 162 K C 0.551 177.186 176.600 0.059 0.000 1.062 162 K CA 0.598 56.947 56.287 0.103 0.000 0.934 162 K CB -1.002 31.566 32.500 0.113 0.000 1.027 162 K HN 0.605 nan 8.250 nan 0.000 0.478 163 N N 0.677 119.397 118.700 0.034 0.000 2.951 163 N HA -0.108 4.631 4.740 -0.001 0.000 0.175 163 N C 0.353 175.868 175.510 0.008 0.000 1.057 163 N CA 0.670 53.728 53.050 0.014 0.000 1.074 163 N CB -1.996 36.496 38.487 0.008 0.000 0.982 163 N HN 0.528 nan 8.380 nan 0.000 0.550 164 L N 0.000 121.236 121.223 0.022 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.850 54.840 0.017 0.000 0.813 164 L CB 0.000 42.073 42.059 0.023 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502