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 1y23_1_C DATA FIRST_RESID 5 DATA SEQUENCE ENCIFCKIIA GDIPSAKVYE DEHVLAFLDI SQVTKGHTLV IPKTHIENVY DATA SEQUENCE EFTDELAKQY FHAVPKIARA IRDEFEPIGL NTLNNNGEKA GQSVFHYHMH DATA SEQUENCE IIPRYGKGDG FGAVWKTHAD DYKPEDLQNI SSSIAKRL 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.575 176.600 -0.042 0.000 1.382 5 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 5 E CB 0.000 29.646 29.700 -0.089 0.000 0.812 6 N N 3.156 121.837 118.700 -0.033 0.000 2.453 6 N HA 0.139 4.879 4.740 0.000 0.000 0.270 6 N C -0.908 174.601 175.510 -0.002 0.000 1.195 6 N CA -0.091 52.953 53.050 -0.009 0.000 0.902 6 N CB 0.708 39.199 38.487 0.006 0.000 1.186 6 N HN 0.339 nan 8.380 nan 0.000 0.510 7 C N 1.192 120.482 119.300 -0.017 0.000 2.225 7 C HA 0.345 4.805 4.460 0.000 0.000 0.328 7 C C 2.154 177.165 174.990 0.035 0.000 1.187 7 C CA -0.789 58.243 59.018 0.024 0.000 1.665 7 C CB -1.594 26.169 27.740 0.038 0.000 2.253 7 C HN 0.537 nan 8.230 nan 0.000 0.497 8 I N 4.940 125.502 120.570 -0.014 0.000 2.335 8 I HA -0.126 4.044 4.170 0.000 0.000 0.251 8 I C 1.381 177.584 176.117 0.144 0.000 1.129 8 I CA 1.945 63.252 61.300 0.011 0.000 1.402 8 I CB -0.131 37.843 38.000 -0.044 0.000 1.069 8 I HN 0.691 nan 8.210 nan 0.000 0.424 9 F N 0.476 120.398 119.950 -0.048 0.000 2.146 9 F HA -0.182 4.345 4.527 0.000 0.000 0.298 9 F C 2.732 178.475 175.800 -0.096 0.000 1.096 9 F CA 0.791 58.714 58.000 -0.128 0.000 1.275 9 F CB -1.728 37.092 39.000 -0.299 0.000 1.008 9 F HN 0.234 nan 8.300 nan 0.000 0.480 10 C N 0.322 119.757 119.300 0.225 0.000 2.422 10 C HA -0.136 4.324 4.460 0.000 0.000 0.279 10 C C 2.712 177.749 174.990 0.078 0.000 1.305 10 C CA 0.607 59.732 59.018 0.178 0.000 1.757 10 C CB -0.703 27.136 27.740 0.165 0.000 1.962 10 C HN 0.277 nan 8.230 nan 0.000 0.499 11 K N 0.834 121.264 120.400 0.050 0.000 2.148 11 K HA 0.048 4.368 4.320 0.000 0.000 0.204 11 K C 1.687 178.268 176.600 -0.031 0.000 1.050 11 K CA 1.147 57.438 56.287 0.007 0.000 0.942 11 K CB -0.480 32.020 32.500 -0.001 0.000 0.724 11 K HN 0.541 nan 8.250 nan 0.000 0.446 12 I N 0.636 121.169 120.570 -0.062 0.000 2.252 12 I HA -0.224 3.946 4.170 0.000 0.000 0.245 12 I C 2.243 178.280 176.117 -0.135 0.000 1.102 12 I CA 0.979 62.169 61.300 -0.183 0.000 1.385 12 I CB -0.226 37.526 38.000 -0.412 0.000 1.064 12 I HN 0.009 nan 8.210 nan 0.000 0.414 13 I N 0.890 121.426 120.570 -0.056 0.000 2.226 13 I HA -0.277 3.893 4.170 0.000 0.000 0.245 13 I C 2.766 178.886 176.117 0.005 0.000 1.100 13 I CA 1.344 62.647 61.300 0.004 0.000 1.374 13 I CB -0.421 37.627 38.000 0.080 0.000 1.057 13 I HN 0.170 nan 8.210 nan 0.000 0.413 14 A N 0.075 122.899 122.820 0.007 0.000 1.969 14 A HA 0.034 4.354 4.320 0.000 0.000 0.218 14 A C 2.047 179.622 177.584 -0.016 0.000 1.169 14 A CA 1.617 53.656 52.037 0.004 0.000 0.635 14 A CB -0.713 18.291 19.000 0.008 0.000 0.810 14 A HN 0.607 nan 8.150 nan 0.000 0.445 15 G N -1.482 107.297 108.800 -0.036 0.000 2.184 15 G HA2 -0.204 3.756 3.960 0.000 0.000 0.206 15 G HA3 -0.204 3.756 3.960 0.000 0.000 0.206 15 G C 0.443 175.317 174.900 -0.044 0.000 0.995 15 G CA 0.631 45.703 45.100 -0.045 0.000 0.651 15 G HN 0.389 nan 8.290 nan 0.000 0.511 16 D N -0.181 120.197 120.400 -0.038 0.000 2.178 16 D HA 0.066 4.707 4.640 0.000 0.000 0.202 16 D C 1.349 177.623 176.300 -0.043 0.000 0.974 16 D CA 1.216 55.196 54.000 -0.032 0.000 0.841 16 D CB 0.695 41.481 40.800 -0.023 0.000 0.953 16 D HN 0.663 nan 8.370 nan 0.000 0.478 17 I N 1.075 121.608 120.570 -0.062 0.000 2.465 17 I HA 0.281 4.451 4.170 0.000 0.000 0.291 17 I C -2.496 173.556 176.117 -0.109 0.000 1.014 17 I CA -2.471 58.785 61.300 -0.075 0.000 1.093 17 I CB 2.586 40.542 38.000 -0.073 0.000 1.267 17 I HN -0.292 nan 8.210 nan 0.000 0.431 18 P HA 0.200 nan 4.420 nan 0.000 0.271 18 P C -1.228 175.975 177.300 -0.161 0.000 1.233 18 P CA -0.022 63.015 63.100 -0.105 0.000 0.789 18 P CB 0.983 32.642 31.700 -0.067 0.000 0.951 19 S N -1.587 114.020 115.700 -0.155 0.000 2.552 19 S HA 0.590 5.060 4.470 0.000 0.000 0.272 19 S C -1.001 173.558 174.600 -0.069 0.000 1.150 19 S CA -0.920 57.164 58.200 -0.193 0.000 0.849 19 S CB 0.941 63.862 63.200 -0.464 0.000 1.113 19 S HN 0.562 nan 8.310 nan 0.000 0.458 20 A N 1.983 124.806 122.820 0.004 0.000 2.798 20 A HA 0.469 4.789 4.320 0.000 0.000 0.316 20 A C 0.222 177.868 177.584 0.104 0.000 1.506 20 A CA -0.557 51.510 52.037 0.050 0.000 1.162 20 A CB -0.599 18.438 19.000 0.062 0.000 1.138 20 A HN 0.647 nan 8.150 nan 0.000 0.532 21 K N 1.046 121.493 120.400 0.078 0.000 2.412 21 K HA 0.198 4.518 4.320 0.000 0.000 0.281 21 K C 1.113 177.764 176.600 0.085 0.000 1.027 21 K CA 0.199 56.547 56.287 0.101 0.000 0.989 21 K CB 1.060 33.590 32.500 0.050 0.000 0.935 21 K HN 0.562 nan 8.250 nan 0.000 0.475 22 V N 0.732 120.708 119.914 0.104 0.000 3.455 22 V HA 0.233 4.353 4.120 0.000 0.000 0.250 22 V C -0.165 176.018 176.094 0.149 0.000 1.230 22 V CA 0.140 62.498 62.300 0.096 0.000 1.105 22 V CB -0.348 31.523 31.823 0.079 0.000 0.850 22 V HN 0.735 nan 8.190 nan 0.000 0.461 23 Y N 0.268 120.561 120.300 -0.011 0.000 2.558 23 Y HA 0.714 5.264 4.550 0.000 0.000 0.333 23 Y C -1.056 174.842 175.900 -0.003 0.000 1.125 23 Y CA -0.660 57.425 58.100 -0.024 0.000 1.039 23 Y CB 1.825 40.246 38.460 -0.064 0.000 1.331 23 Y HN 0.337 nan 8.280 nan 0.000 0.456 24 E N 3.790 123.539 120.200 -0.752 0.000 2.380 24 E HA 0.403 4.753 4.350 0.000 0.000 0.281 24 E C -2.114 174.153 176.600 -0.557 0.000 0.999 24 E CA -0.547 55.583 56.400 -0.450 0.000 0.800 24 E CB 1.932 31.526 29.700 -0.177 0.000 1.228 24 E HN 0.751 nan 8.360 nan 0.000 0.436 25 D N 1.247 121.495 120.400 -0.253 0.000 3.309 25 D HA 0.021 4.661 4.640 0.000 0.000 0.335 25 D C 0.518 176.760 176.300 -0.098 0.000 1.393 25 D CA -0.499 53.409 54.000 -0.154 0.000 0.963 25 D CB -0.013 40.760 40.800 -0.045 0.000 1.431 25 D HN 0.451 nan 8.370 nan 0.000 0.583 26 E N -1.446 118.662 120.200 -0.154 0.000 2.208 26 E HA -0.148 4.202 4.350 0.000 0.000 0.193 26 E C 0.621 176.943 176.600 -0.463 0.000 0.988 26 E CA 0.954 57.144 56.400 -0.351 0.000 0.828 26 E CB 0.054 29.439 29.700 -0.524 0.000 0.763 26 E HN 0.400 nan 8.360 nan 0.000 0.478 27 H N -1.569 117.592 119.070 0.152 0.000 3.170 27 H HA 0.265 4.822 4.556 0.000 0.000 0.264 27 H C -0.295 175.185 175.328 0.254 0.000 1.113 27 H CA 0.066 56.230 56.048 0.194 0.000 1.194 27 H CB 1.288 31.177 29.762 0.211 0.000 1.553 27 H HN -0.074 nan 8.280 nan 0.000 0.538 28 V N 1.986 122.095 119.914 0.325 0.000 2.789 28 V HA 0.332 4.453 4.120 0.000 0.000 0.311 28 V C -0.903 175.345 176.094 0.258 0.000 1.073 28 V CA -0.920 61.585 62.300 0.342 0.000 0.921 28 V CB 3.056 35.088 31.823 0.348 0.000 1.009 28 V HN 0.023 nan 8.190 nan 0.000 0.426 29 L N 3.414 124.782 121.223 0.241 0.000 2.436 29 L HA 0.975 5.315 4.340 0.000 0.000 0.268 29 L C -0.384 176.566 176.870 0.133 0.000 0.974 29 L CA -0.174 54.782 54.840 0.194 0.000 0.826 29 L CB 1.725 43.899 42.059 0.191 0.000 1.291 29 L HN 0.865 nan 8.230 nan 0.000 0.406 30 A N 4.324 127.214 122.820 0.118 0.000 2.386 30 A HA 0.922 5.242 4.320 0.000 0.000 0.311 30 A C -1.431 176.147 177.584 -0.011 0.000 1.068 30 A CA -0.384 51.592 52.037 -0.103 0.000 0.743 30 A CB 0.984 19.953 19.000 -0.051 0.000 1.258 30 A HN 0.817 nan 8.150 nan 0.000 0.429 31 F N -0.206 119.688 119.950 -0.093 0.000 2.654 31 F HA 0.664 5.191 4.527 0.000 0.000 0.308 31 F C -1.061 174.667 175.800 -0.120 0.000 1.108 31 F CA -1.366 56.577 58.000 -0.095 0.000 0.957 31 F CB 0.811 39.736 39.000 -0.126 0.000 1.309 31 F HN 0.437 nan 8.300 nan 0.000 0.446 32 L N 2.466 123.765 121.223 0.126 0.000 2.490 32 L HA 0.124 4.464 4.340 0.000 0.000 0.274 32 L C 0.276 177.167 176.870 0.035 0.000 1.201 32 L CA 0.126 54.983 54.840 0.028 0.000 0.869 32 L CB 0.139 42.236 42.059 0.065 0.000 1.123 32 L HN 0.661 nan 8.230 nan 0.000 0.484 33 D N 3.083 123.368 120.400 -0.191 0.000 2.312 33 D HA 0.082 4.722 4.640 0.000 0.000 0.252 33 D C 1.041 177.298 176.300 -0.071 0.000 1.150 33 D CA -0.404 53.464 54.000 -0.221 0.000 0.870 33 D CB 1.381 41.724 40.800 -0.763 0.000 1.153 33 D HN 0.483 nan 8.370 nan 0.000 0.457 34 I N 1.182 121.764 120.570 0.020 0.000 2.700 34 I HA -0.167 4.003 4.170 0.000 0.000 0.261 34 I C 1.673 177.825 176.117 0.058 0.000 1.219 34 I CA 0.569 61.893 61.300 0.039 0.000 1.463 34 I CB -0.141 37.883 38.000 0.039 0.000 1.092 34 I HN 0.059 nan 8.210 nan 0.000 0.452 35 S N 0.048 115.798 115.700 0.083 0.000 2.402 35 S HA -0.111 4.359 4.470 0.000 0.000 0.229 35 S C 0.700 175.404 174.600 0.173 0.000 1.021 35 S CA 0.535 58.817 58.200 0.136 0.000 0.974 35 S CB -0.377 62.943 63.200 0.199 0.000 0.800 35 S HN 0.571 nan 8.310 nan 0.000 0.484 36 Q N 0.415 120.345 119.800 0.217 0.000 2.439 36 Q HA -0.138 4.202 4.340 0.000 0.000 0.361 36 Q C 1.092 177.207 176.000 0.191 0.000 1.408 36 Q CA 0.667 56.604 55.803 0.223 0.000 1.052 36 Q CB -2.095 26.701 28.738 0.097 0.000 1.233 36 Q HN 0.617 nan 8.270 nan 0.000 0.347 37 V N -1.611 118.433 119.914 0.217 0.000 2.688 37 V HA -0.079 4.041 4.120 0.000 0.000 0.256 37 V C 1.046 177.161 176.094 0.035 0.000 1.084 37 V CA 1.941 64.271 62.300 0.051 0.000 1.103 37 V CB -0.453 31.328 31.823 -0.070 0.000 0.688 37 V HN 0.674 nan 8.190 nan 0.000 0.480 38 T N -3.102 111.476 114.554 0.041 0.000 2.853 38 T HA 0.372 4.722 4.350 0.000 0.000 0.311 38 T C -0.796 173.934 174.700 0.051 0.000 1.307 38 T CA -0.857 61.292 62.100 0.082 0.000 1.019 38 T CB 1.980 70.920 68.868 0.119 0.000 1.264 38 T HN 0.287 nan 8.240 nan 0.000 0.497 39 K N 0.552 120.936 120.400 -0.027 0.000 2.419 39 K HA 0.399 4.719 4.320 0.000 0.000 0.282 39 K C 1.325 177.638 176.600 -0.478 0.000 1.056 39 K CA 1.384 57.520 56.287 -0.251 0.000 1.035 39 K CB -0.584 31.647 32.500 -0.448 0.000 0.921 39 K HN 1.230 nan 8.250 nan 0.000 0.472 40 G N 2.782 111.379 108.800 -0.339 0.000 2.179 40 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 40 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 40 G C -0.221 174.708 174.900 0.049 0.000 0.990 40 G CA 0.052 45.011 45.100 -0.235 0.000 0.646 40 G HN 0.849 nan 8.290 nan 0.000 0.517 41 H N 1.871 120.908 119.070 -0.055 0.000 3.192 41 H HA 0.470 5.026 4.556 0.000 0.000 0.295 41 H C 0.016 175.337 175.328 -0.011 0.000 0.943 41 H CA 1.722 57.760 56.048 -0.017 0.000 1.416 41 H CB 0.117 29.886 29.762 0.011 0.000 1.434 41 H HN 0.163 nan 8.280 nan 0.000 0.565 42 T N 6.762 121.387 114.554 0.117 0.000 2.876 42 T HA 0.441 4.791 4.350 0.000 0.000 0.289 42 T C -0.113 174.446 174.700 -0.234 0.000 1.014 42 T CA -0.807 61.224 62.100 -0.116 0.000 0.986 42 T CB 1.216 70.049 68.868 -0.060 0.000 1.021 42 T HN 0.437 nan 8.240 nan 0.000 0.458 43 L N 2.534 123.451 121.223 -0.509 0.000 2.307 43 L HA 0.687 5.027 4.340 0.000 0.000 0.284 43 L C -0.722 175.776 176.870 -0.621 0.000 1.023 43 L CA -1.029 53.423 54.840 -0.646 0.000 0.810 43 L CB 1.645 43.110 42.059 -0.989 0.000 1.231 43 L HN 0.335 nan 8.230 nan 0.000 0.423 44 V N 5.102 124.834 119.914 -0.303 0.000 2.378 44 V HA 0.500 4.620 4.120 0.000 0.000 0.288 44 V C -0.048 176.157 176.094 0.185 0.000 1.016 44 V CA -0.447 61.791 62.300 -0.103 0.000 0.840 44 V CB 1.554 33.335 31.823 -0.070 0.000 0.994 44 V HN 0.612 nan 8.190 nan 0.000 0.431 45 I N 3.442 124.128 120.570 0.193 0.000 2.892 45 I HA 0.823 4.993 4.170 0.000 0.000 0.306 45 I C -2.823 173.596 176.117 0.503 0.000 1.078 45 I CA -2.720 58.802 61.300 0.371 0.000 1.032 45 I CB 3.108 41.160 38.000 0.087 0.000 1.229 45 I HN 0.342 nan 8.210 nan 0.000 0.435 46 P HA 0.248 nan 4.420 nan 0.000 0.286 46 P C -0.407 177.132 177.300 0.399 0.000 1.261 46 P CA -0.465 62.901 63.100 0.444 0.000 0.821 46 P CB 1.602 33.428 31.700 0.209 0.000 1.013 47 K N 0.458 121.057 120.400 0.332 0.000 2.097 47 K HA 0.000 4.320 4.320 0.000 0.000 0.206 47 K C 0.702 177.476 176.600 0.289 0.000 1.049 47 K CA 1.221 57.675 56.287 0.279 0.000 0.933 47 K CB -1.029 31.597 32.500 0.209 0.000 0.717 47 K HN 0.514 nan 8.250 nan 0.000 0.442 48 T N 1.129 115.820 114.554 0.228 0.000 2.919 48 T HA -0.004 4.346 4.350 0.000 0.000 0.302 48 T C 0.011 174.748 174.700 0.061 0.000 1.031 48 T CA -0.145 62.042 62.100 0.145 0.000 1.127 48 T CB 0.531 69.439 68.868 0.066 0.000 0.952 48 T HN 0.179 nan 8.240 nan 0.000 0.540 49 H N 3.745 122.780 119.070 -0.058 0.000 3.004 49 H HA 0.455 5.011 4.556 0.000 0.000 0.267 49 H C -0.124 175.020 175.328 -0.306 0.000 1.165 49 H CA -0.738 55.126 56.048 -0.306 0.000 1.450 49 H CB -0.432 29.286 29.762 -0.073 0.000 1.488 49 H HN 0.519 nan 8.280 nan 0.000 0.478 50 I N 1.234 121.302 120.570 -0.836 0.000 2.509 50 I HA 0.370 4.540 4.170 0.000 0.000 0.293 50 I C 0.605 176.362 176.117 -0.601 0.000 1.020 50 I CA -0.887 60.055 61.300 -0.596 0.000 1.088 50 I CB 2.554 40.240 38.000 -0.523 0.000 1.267 50 I HN 0.471 nan 8.210 nan 0.000 0.430 51 E N 3.197 123.180 120.200 -0.363 0.000 2.150 51 E HA -0.116 4.234 4.350 0.000 0.000 0.193 51 E C -0.222 176.422 176.600 0.072 0.000 0.985 51 E CA 1.316 57.653 56.400 -0.104 0.000 0.814 51 E CB 0.018 29.729 29.700 0.018 0.000 0.752 51 E HN 0.886 nan 8.360 nan 0.000 0.466 52 N N -2.618 116.107 118.700 0.041 0.000 3.364 52 N HA -0.010 4.730 4.740 0.000 0.000 0.294 52 N C 0.101 175.666 175.510 0.092 0.000 1.562 52 N CA -0.548 52.584 53.050 0.137 0.000 0.862 52 N CB 0.877 39.417 38.487 0.090 0.000 1.691 52 N HN -0.165 nan 8.380 nan 0.000 0.572 53 V N -0.289 119.689 119.914 0.107 0.000 2.515 53 V HA -0.113 4.007 4.120 0.000 0.000 0.250 53 V C 1.214 177.327 176.094 0.031 0.000 1.058 53 V CA 1.412 63.767 62.300 0.091 0.000 1.064 53 V CB -1.012 30.849 31.823 0.065 0.000 0.675 53 V HN 0.628 nan 8.190 nan 0.000 0.461 54 Y N 0.443 120.812 120.300 0.116 0.000 2.256 54 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 54 Y C 2.375 178.290 175.900 0.024 0.000 1.155 54 Y CA 1.550 59.688 58.100 0.064 0.000 1.203 54 Y CB -0.126 38.359 38.460 0.043 0.000 0.980 54 Y HN 0.324 nan 8.280 nan 0.000 0.530 55 E N -0.096 120.156 120.200 0.087 0.000 2.463 55 E HA 0.003 4.353 4.350 0.000 0.000 0.191 55 E C -0.460 176.059 176.600 -0.136 0.000 1.083 55 E CA -0.258 56.117 56.400 -0.041 0.000 0.872 55 E CB -0.160 29.467 29.700 -0.120 0.000 0.966 55 E HN 0.264 nan 8.360 nan 0.000 0.491 56 F N 1.236 121.117 119.950 -0.115 0.000 2.429 56 F HA 0.054 4.581 4.527 0.000 0.000 0.348 56 F C 1.158 176.907 175.800 -0.085 0.000 1.109 56 F CA -0.100 57.807 58.000 -0.155 0.000 1.232 56 F CB 0.963 39.828 39.000 -0.226 0.000 1.157 56 F HN -0.175 nan 8.300 nan 0.000 0.564 57 T N -0.983 113.684 114.554 0.188 0.000 2.912 57 T HA 0.252 4.602 4.350 0.000 0.000 0.288 57 T C 0.465 175.229 174.700 0.105 0.000 1.030 57 T CA -0.959 61.201 62.100 0.099 0.000 1.020 57 T CB 1.593 70.489 68.868 0.046 0.000 1.056 57 T HN 0.433 nan 8.240 nan 0.000 0.480 58 D N 0.419 120.849 120.400 0.051 0.000 2.228 58 D HA -0.103 4.537 4.640 0.000 0.000 0.203 58 D C 1.722 178.044 176.300 0.036 0.000 0.988 58 D CA 1.303 55.319 54.000 0.027 0.000 0.864 58 D CB -0.022 40.784 40.800 0.010 0.000 0.928 58 D HN 0.818 nan 8.370 nan 0.000 0.469 59 E N 0.355 120.577 120.200 0.037 0.000 2.028 59 E HA -0.121 4.230 4.350 0.000 0.000 0.191 59 E C 1.916 178.539 176.600 0.038 0.000 0.988 59 E CA 0.529 56.941 56.400 0.019 0.000 0.799 59 E CB -0.420 29.282 29.700 0.002 0.000 0.755 59 E HN 0.166 nan 8.360 nan 0.000 0.447 60 L N 0.261 121.538 121.223 0.090 0.000 2.093 60 L HA 0.061 4.401 4.340 0.000 0.000 0.208 60 L C 2.164 179.228 176.870 0.324 0.000 1.085 60 L CA 2.003 56.946 54.840 0.171 0.000 0.755 60 L CB -0.981 41.166 42.059 0.145 0.000 0.904 60 L HN 0.219 nan 8.230 nan 0.000 0.435 61 A N -0.284 122.689 122.820 0.256 0.000 1.865 61 A HA -0.314 4.007 4.320 0.000 0.000 0.217 61 A C 2.462 180.137 177.584 0.152 0.000 1.191 61 A CA 2.199 54.267 52.037 0.051 0.000 0.623 61 A CB -0.738 18.190 19.000 -0.120 0.000 0.826 61 A HN 0.497 nan 8.150 nan 0.000 0.444 62 K N -0.442 120.025 120.400 0.112 0.000 2.103 62 K HA -0.211 4.109 4.320 0.000 0.000 0.207 62 K C 2.042 178.739 176.600 0.160 0.000 1.048 62 K CA 1.785 58.139 56.287 0.112 0.000 0.930 62 K CB -0.192 32.336 32.500 0.047 0.000 0.716 62 K HN 0.676 nan 8.250 nan 0.000 0.444 63 Q N -1.310 118.589 119.800 0.165 0.000 2.389 63 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 63 Q C 1.381 177.643 176.000 0.436 0.000 0.944 63 Q CA 0.853 56.777 55.803 0.202 0.000 0.908 63 Q CB 0.079 28.800 28.738 -0.028 0.000 1.002 63 Q HN 0.415 nan 8.270 nan 0.000 0.493 64 Y N -0.420 120.060 120.300 0.301 0.000 2.265 64 Y HA -0.059 4.491 4.550 0.000 0.000 0.290 64 Y C 1.791 177.814 175.900 0.205 0.000 1.137 64 Y CA 0.436 58.713 58.100 0.295 0.000 1.147 64 Y CB -0.322 38.355 38.460 0.361 0.000 1.104 64 Y HN -0.011 nan 8.280 nan 0.000 0.514 65 F N 1.919 121.892 119.950 0.039 0.000 2.154 65 F HA -0.284 4.243 4.527 0.000 0.000 0.301 65 F C 2.943 178.624 175.800 -0.199 0.000 1.087 65 F CA 2.264 60.181 58.000 -0.138 0.000 1.274 65 F CB -0.785 38.208 39.000 -0.012 0.000 1.009 65 F HN 0.481 nan 8.300 nan 0.000 0.485 66 H N -0.565 118.418 119.070 -0.145 0.000 2.492 66 H HA -0.099 4.457 4.556 0.000 0.000 0.296 66 H C 1.888 177.001 175.328 -0.359 0.000 1.095 66 H CA 1.377 57.295 56.048 -0.217 0.000 1.281 66 H CB -0.931 28.793 29.762 -0.063 0.000 1.374 66 H HN 0.342 nan 8.280 nan 0.000 0.545 67 A N 1.357 123.435 122.820 -1.237 0.000 1.968 67 A HA 0.025 4.345 4.320 0.000 0.000 0.217 67 A C 2.867 179.930 177.584 -0.868 0.000 1.169 67 A CA 1.066 52.401 52.037 -1.171 0.000 0.638 67 A CB -0.692 17.692 19.000 -1.027 0.000 0.812 67 A HN 0.272 nan 8.150 nan 0.000 0.446 68 V N 0.678 120.092 119.914 -0.833 0.000 2.252 68 V HA -0.201 3.919 4.120 0.000 0.000 0.249 68 V C -0.026 175.744 176.094 -0.540 0.000 1.056 68 V CA 2.686 64.586 62.300 -0.666 0.000 1.022 68 V CB -1.656 29.733 31.823 -0.724 0.000 0.641 68 V HN 0.377 nan 8.190 nan 0.000 0.445 69 P HA -0.133 nan 4.420 nan 0.000 0.216 69 P C 1.620 178.744 177.300 -0.292 0.000 1.153 69 P CA 1.411 64.289 63.100 -0.370 0.000 0.848 69 P CB -0.059 31.441 31.700 -0.333 0.000 0.787 70 K N -0.555 119.639 120.400 -0.343 0.000 2.026 70 K HA -0.102 4.218 4.320 0.000 0.000 0.208 70 K C 2.087 178.526 176.600 -0.270 0.000 1.048 70 K CA 1.336 57.455 56.287 -0.280 0.000 0.929 70 K CB -0.709 31.593 32.500 -0.330 0.000 0.713 70 K HN 0.157 nan 8.250 nan 0.000 0.439 71 I N 1.086 121.435 120.570 -0.368 0.000 2.286 71 I HA -0.256 3.914 4.170 0.000 0.000 0.248 71 I C 2.522 178.537 176.117 -0.171 0.000 1.115 71 I CA 0.911 62.045 61.300 -0.276 0.000 1.392 71 I CB -0.376 37.424 38.000 -0.335 0.000 1.065 71 I HN 0.167 nan 8.210 nan 0.000 0.418 72 A N 0.925 123.633 122.820 -0.187 0.000 1.902 72 A HA -0.194 4.126 4.320 0.000 0.000 0.217 72 A C 2.411 179.944 177.584 -0.086 0.000 1.181 72 A CA 1.438 53.401 52.037 -0.124 0.000 0.623 72 A CB -0.514 18.402 19.000 -0.140 0.000 0.818 72 A HN 0.310 nan 8.150 nan 0.000 0.443 73 R N -0.679 119.760 120.500 -0.102 0.000 2.092 73 R HA -0.022 4.319 4.340 0.000 0.000 0.231 73 R C 2.483 178.749 176.300 -0.057 0.000 1.119 73 R CA 1.023 57.080 56.100 -0.072 0.000 0.970 73 R CB -0.415 29.839 30.300 -0.077 0.000 0.864 73 R HN 0.524 nan 8.270 nan 0.000 0.440 74 A N 1.504 124.284 122.820 -0.067 0.000 1.877 74 A HA -0.146 4.174 4.320 0.000 0.000 0.216 74 A C 2.147 179.705 177.584 -0.044 0.000 1.186 74 A CA 1.182 53.185 52.037 -0.055 0.000 0.620 74 A CB -0.494 18.476 19.000 -0.050 0.000 0.822 74 A HN 0.154 nan 8.150 nan 0.000 0.443 75 I N -0.849 119.724 120.570 0.004 0.000 2.163 75 I HA -0.286 3.884 4.170 0.000 0.000 0.243 75 I C 2.766 178.961 176.117 0.131 0.000 1.085 75 I CA 1.790 63.161 61.300 0.119 0.000 1.347 75 I CB -0.373 37.719 38.000 0.153 0.000 1.044 75 I HN 0.415 nan 8.210 nan 0.000 0.408 76 R N 1.124 121.656 120.500 0.053 0.000 2.083 76 R HA -0.217 4.123 4.340 0.000 0.000 0.237 76 R C 1.802 178.115 176.300 0.021 0.000 1.137 76 R CA 2.256 58.380 56.100 0.040 0.000 0.951 76 R CB -0.321 29.976 30.300 -0.006 0.000 0.851 76 R HN 0.332 nan 8.270 nan 0.000 0.434 77 D N 0.141 120.528 120.400 -0.023 0.000 2.144 77 D HA -0.170 4.470 4.640 0.000 0.000 0.199 77 D C 1.790 178.036 176.300 -0.090 0.000 0.984 77 D CA 1.204 55.177 54.000 -0.046 0.000 0.834 77 D CB -0.149 40.619 40.800 -0.054 0.000 0.955 77 D HN 0.343 nan 8.370 nan 0.000 0.465 78 E N 0.135 120.226 120.200 -0.181 0.000 2.015 78 E HA -0.105 4.245 4.350 0.000 0.000 0.191 78 E C 1.577 177.934 176.600 -0.405 0.000 0.991 78 E CA 1.145 57.294 56.400 -0.418 0.000 0.802 78 E CB -0.343 28.875 29.700 -0.804 0.000 0.759 78 E HN 0.309 nan 8.360 nan 0.000 0.447 79 F N 0.384 120.382 119.950 0.080 0.000 2.746 79 F HA 0.315 4.842 4.527 0.000 0.000 0.297 79 F C 0.120 176.016 175.800 0.160 0.000 1.113 79 F CA 0.257 58.345 58.000 0.147 0.000 1.367 79 F CB 0.063 39.230 39.000 0.279 0.000 1.111 79 F HN -0.112 nan 8.300 nan 0.000 0.590 80 E N 0.944 121.277 120.200 0.223 0.000 2.230 80 E HA -0.185 4.165 4.350 0.000 0.000 0.206 80 E C -2.280 174.412 176.600 0.153 0.000 1.309 80 E CA -0.267 56.217 56.400 0.138 0.000 0.697 80 E CB -1.539 28.222 29.700 0.102 0.000 1.146 80 E HN 0.272 nan 8.360 nan 0.000 0.363 81 P HA 0.035 nan 4.420 nan 0.000 0.275 81 P C 0.954 178.205 177.300 -0.082 0.000 1.266 81 P CA -0.049 62.979 63.100 -0.120 0.000 0.793 81 P CB 0.488 31.910 31.700 -0.464 0.000 1.074 82 I N -3.671 116.833 120.570 -0.110 0.000 3.419 82 I HA 0.381 4.551 4.170 0.000 0.000 0.286 82 I C 0.803 176.871 176.117 -0.083 0.000 1.268 82 I CA 0.067 61.331 61.300 -0.060 0.000 1.414 82 I CB -0.263 37.719 38.000 -0.031 0.000 1.074 82 I HN 0.355 nan 8.210 nan 0.000 0.457 83 G N 1.173 109.894 108.800 -0.132 0.000 2.600 83 G HA2 0.657 4.617 3.960 0.000 0.000 0.293 83 G HA3 0.657 4.617 3.960 0.000 0.000 0.293 83 G C -2.057 172.759 174.900 -0.139 0.000 1.408 83 G CA -0.623 44.410 45.100 -0.112 0.000 0.782 83 G HN 0.138 nan 8.290 nan 0.000 0.482 84 L N -0.105 121.056 121.223 -0.103 0.000 2.611 84 L HA 0.561 4.901 4.340 0.000 0.000 0.260 84 L C -1.625 175.196 176.870 -0.081 0.000 0.924 84 L CA -0.706 54.071 54.840 -0.104 0.000 0.901 84 L CB 2.137 44.141 42.059 -0.091 0.000 1.369 84 L HN 0.695 nan 8.230 nan 0.000 0.415 85 N N 0.753 119.394 118.700 -0.099 0.000 2.362 85 N HA 0.824 5.564 4.740 0.000 0.000 0.299 85 N C -1.409 174.024 175.510 -0.128 0.000 1.170 85 N CA -0.586 52.404 53.050 -0.101 0.000 0.825 85 N CB 2.175 40.589 38.487 -0.122 0.000 1.299 85 N HN 0.575 nan 8.380 nan 0.000 0.502 86 T N -1.247 113.254 114.554 -0.088 0.000 2.841 86 T HA 0.669 5.019 4.350 0.000 0.000 0.285 86 T C -1.196 173.473 174.700 -0.051 0.000 0.991 86 T CA -0.730 61.340 62.100 -0.051 0.000 0.966 86 T CB 0.766 69.642 68.868 0.014 0.000 0.962 86 T HN 0.341 nan 8.240 nan 0.000 0.438 87 L N 2.784 123.973 121.223 -0.056 0.000 2.436 87 L HA 0.671 5.011 4.340 0.000 0.000 0.268 87 L C -1.161 175.726 176.870 0.029 0.000 0.974 87 L CA -0.542 54.265 54.840 -0.054 0.000 0.826 87 L CB 2.080 43.998 42.059 -0.235 0.000 1.291 87 L HN 0.946 nan 8.230 nan 0.000 0.406 88 N N 3.443 122.139 118.700 -0.008 0.000 2.346 88 N HA 0.417 5.157 4.740 0.000 0.000 0.289 88 N C -1.759 173.692 175.510 -0.098 0.000 1.027 88 N CA -0.542 52.443 53.050 -0.109 0.000 0.864 88 N CB 1.335 39.775 38.487 -0.077 0.000 1.370 88 N HN 0.672 nan 8.380 nan 0.000 0.481 89 N N 2.523 121.120 118.700 -0.173 0.000 2.392 89 N HA 0.316 5.056 4.740 0.000 0.000 0.283 89 N C -1.273 174.185 175.510 -0.087 0.000 1.003 89 N CA -0.444 52.554 53.050 -0.086 0.000 0.892 89 N CB 1.178 39.642 38.487 -0.039 0.000 1.193 89 N HN 0.533 nan 8.380 nan 0.000 0.487 90 N N 1.209 119.904 118.700 -0.007 0.000 2.524 90 N HA 0.507 5.247 4.740 0.000 0.000 0.261 90 N C 0.081 175.677 175.510 0.144 0.000 0.998 90 N CA -0.382 52.696 53.050 0.046 0.000 0.915 90 N CB 1.970 40.424 38.487 -0.055 0.000 1.187 90 N HN 0.784 nan 8.380 nan 0.000 0.507 91 G N 1.111 110.052 108.800 0.235 0.000 2.697 91 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 91 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 91 G C 0.487 175.531 174.900 0.240 0.000 1.179 91 G CA -0.415 44.859 45.100 0.290 0.000 0.765 91 G HN 0.553 nan 8.290 nan 0.000 0.649 92 E N 0.509 120.889 120.200 0.299 0.000 2.049 92 E HA -0.222 4.128 4.350 0.000 0.000 0.198 92 E C 2.177 178.853 176.600 0.125 0.000 1.007 92 E CA 1.588 58.112 56.400 0.208 0.000 0.809 92 E CB -0.122 29.718 29.700 0.233 0.000 0.749 92 E HN 0.429 nan 8.360 nan 0.000 0.450 93 K N -0.217 120.253 120.400 0.117 0.000 2.280 93 K HA -0.085 4.235 4.320 0.000 0.000 0.202 93 K C 1.756 178.404 176.600 0.080 0.000 1.047 93 K CA 0.933 57.272 56.287 0.086 0.000 0.942 93 K CB -0.089 32.458 32.500 0.078 0.000 0.739 93 K HN 0.218 nan 8.250 nan 0.000 0.457 94 A N 0.090 122.964 122.820 0.091 0.000 2.208 94 A HA 0.244 4.564 4.320 0.000 0.000 0.209 94 A C 1.362 178.983 177.584 0.062 0.000 1.161 94 A CA 1.044 53.127 52.037 0.077 0.000 0.782 94 A CB -0.055 18.996 19.000 0.084 0.000 0.816 94 A HN 0.365 nan 8.150 nan 0.000 0.477 95 G N -1.342 107.495 108.800 0.062 0.000 2.163 95 G HA2 -0.213 3.747 3.960 0.000 0.000 0.213 95 G HA3 -0.213 3.747 3.960 0.000 0.000 0.213 95 G C 0.077 175.002 174.900 0.041 0.000 0.991 95 G CA 0.192 45.322 45.100 0.050 0.000 0.653 95 G HN 0.760 nan 8.290 nan 0.000 0.518 96 Q N 0.522 120.334 119.800 0.020 0.000 2.274 96 Q HA 0.696 5.036 4.340 0.000 0.000 0.256 96 Q C 0.893 176.751 176.000 -0.238 0.000 0.927 96 Q CA 0.158 55.930 55.803 -0.051 0.000 0.939 96 Q CB 0.952 29.654 28.738 -0.058 0.000 1.201 96 Q HN 0.138 nan 8.270 nan 0.000 0.426 97 S N 2.379 117.931 115.700 -0.248 0.000 2.545 97 S HA 0.141 4.611 4.470 0.000 0.000 0.232 97 S C -0.049 174.198 174.600 -0.588 0.000 1.070 97 S CA -0.165 57.825 58.200 -0.350 0.000 0.923 97 S CB 0.857 63.969 63.200 -0.146 0.000 0.806 97 S HN 0.498 nan 8.310 nan 0.000 0.506 98 V N 3.481 123.074 119.914 -0.536 0.000 2.333 98 V HA 0.355 4.475 4.120 0.000 0.000 0.274 98 V C -0.817 175.009 176.094 -0.446 0.000 1.028 98 V CA -0.440 61.496 62.300 -0.607 0.000 0.851 98 V CB 0.380 31.525 31.823 -1.130 0.000 1.000 98 V HN 0.339 nan 8.190 nan 0.000 0.456 99 F N 4.277 124.235 119.950 0.013 0.000 2.705 99 F HA 0.283 4.810 4.527 0.000 0.000 0.355 99 F C 0.694 176.591 175.800 0.162 0.000 1.172 99 F CA 0.028 58.089 58.000 0.102 0.000 1.332 99 F CB -0.726 38.327 39.000 0.089 0.000 1.621 99 F HN 0.575 nan 8.300 nan 0.000 0.605 100 H N -0.828 118.350 119.070 0.181 0.000 2.934 100 H HA 0.212 4.768 4.556 0.000 0.000 0.340 100 H C -0.781 174.759 175.328 0.354 0.000 1.008 100 H CA -1.194 54.981 56.048 0.213 0.000 1.317 100 H CB 0.829 30.823 29.762 0.386 0.000 1.670 100 H HN 0.176 nan 8.280 nan 0.000 0.516 101 Y N 7.162 127.606 120.300 0.240 0.000 2.881 101 Y HA 0.010 4.560 4.550 0.000 0.000 0.335 101 Y C -0.511 175.632 175.900 0.406 0.000 1.263 101 Y CA 0.808 59.023 58.100 0.191 0.000 1.572 101 Y CB 0.067 38.460 38.460 -0.112 0.000 1.237 101 Y HN 0.645 nan 8.280 nan 0.000 0.568 102 H N 5.227 123.977 119.070 -0.534 0.000 2.974 102 H HA 0.428 4.984 4.556 0.000 0.000 0.366 102 H C -1.934 173.081 175.328 -0.521 0.000 1.155 102 H CA -1.390 54.451 56.048 -0.345 0.000 1.186 102 H CB 1.194 30.910 29.762 -0.076 0.000 1.799 102 H HN 0.725 nan 8.280 nan 0.000 0.541 103 M N 2.825 122.310 119.600 -0.191 0.000 2.167 103 M HA 0.292 4.772 4.480 0.000 0.000 0.333 103 M C -1.558 174.691 176.300 -0.085 0.000 1.030 103 M CA -0.114 55.135 55.300 -0.084 0.000 0.963 103 M CB 0.773 33.495 32.600 0.203 0.000 1.589 103 M HN 0.671 nan 8.290 nan 0.000 0.431 104 H N 4.738 123.786 119.070 -0.037 0.000 2.610 104 H HA 0.494 5.050 4.556 0.000 0.000 0.336 104 H C -0.787 174.510 175.328 -0.052 0.000 1.087 104 H CA 0.382 56.437 56.048 0.012 0.000 1.405 104 H CB 0.657 30.431 29.762 0.020 0.000 1.460 104 H HN 0.651 nan 8.280 nan 0.000 0.538 105 I N 4.807 125.429 120.570 0.087 0.000 2.382 105 I HA 0.238 4.408 4.170 0.000 0.000 0.285 105 I C -0.527 175.597 176.117 0.012 0.000 1.007 105 I CA -0.240 61.059 61.300 -0.001 0.000 1.142 105 I CB 0.860 38.840 38.000 -0.033 0.000 1.289 105 I HN 0.422 nan 8.210 nan 0.000 0.453 106 I N 8.754 129.254 120.570 -0.118 0.000 2.390 106 I HA 0.328 4.498 4.170 0.000 0.000 0.283 106 I C -2.253 173.764 176.117 -0.167 0.000 1.016 106 I CA -1.939 59.242 61.300 -0.198 0.000 1.151 106 I CB 1.380 39.115 38.000 -0.442 0.000 1.293 106 I HN 0.235 nan 8.210 nan 0.000 0.458 107 P HA 0.217 nan 4.420 nan 0.000 0.274 107 P C -0.945 176.108 177.300 -0.413 0.000 1.231 107 P CA -0.485 62.446 63.100 -0.281 0.000 0.790 107 P CB 0.940 32.467 31.700 -0.289 0.000 0.951 108 R N 2.151 122.361 120.500 -0.482 0.000 2.494 108 R HA 0.305 4.645 4.340 0.000 0.000 0.305 108 R C -0.070 175.906 176.300 -0.540 0.000 0.959 108 R CA -0.546 55.331 56.100 -0.371 0.000 0.864 108 R CB 0.840 31.046 30.300 -0.157 0.000 1.159 108 R HN 0.580 nan 8.270 nan 0.000 0.446 109 Y N -0.206 120.085 120.300 -0.015 0.000 2.453 109 Y HA 0.259 4.810 4.550 0.000 0.000 0.247 109 Y C 1.547 177.440 175.900 -0.011 0.000 1.124 109 Y CA 0.451 58.544 58.100 -0.012 0.000 1.243 109 Y CB 1.048 39.496 38.460 -0.019 0.000 1.213 109 Y HN 0.951 nan 8.280 nan 0.000 0.523 110 G N 0.755 109.609 108.800 0.090 0.000 2.594 110 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 110 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 110 G C -0.741 174.186 174.900 0.045 0.000 1.163 110 G CA -0.956 44.173 45.100 0.048 0.000 1.074 110 G HN 0.041 nan 8.290 nan 0.000 0.589 111 K N 1.940 122.360 120.400 0.034 0.000 2.405 111 K HA 0.359 4.679 4.320 0.000 0.000 0.276 111 K C 1.192 177.809 176.600 0.028 0.000 1.099 111 K CA 1.430 57.729 56.287 0.021 0.000 1.120 111 K CB -0.048 32.460 32.500 0.014 0.000 0.877 111 K HN 2.055 nan 8.250 nan 0.000 0.472 112 G N 2.785 111.598 108.800 0.021 0.000 2.255 112 G HA2 -0.179 3.781 3.960 0.000 0.000 0.196 112 G HA3 -0.179 3.781 3.960 0.000 0.000 0.196 112 G C -0.320 174.603 174.900 0.037 0.000 0.998 112 G CA -0.622 44.492 45.100 0.023 0.000 0.656 112 G HN 0.616 nan 8.290 nan 0.000 0.490 113 D N 0.757 121.188 120.400 0.053 0.000 2.488 113 D HA 0.381 5.021 4.640 0.000 0.000 0.238 113 D C 1.511 177.835 176.300 0.039 0.000 1.138 113 D CA 0.964 55.005 54.000 0.068 0.000 0.873 113 D CB 1.108 41.943 40.800 0.059 0.000 1.183 113 D HN 0.308 nan 8.370 nan 0.000 0.458 114 G N 1.267 110.101 108.800 0.057 0.000 2.985 114 G HA2 0.027 3.987 3.960 0.000 0.000 0.209 114 G HA3 0.027 3.987 3.960 0.000 0.000 0.209 114 G C 0.039 174.983 174.900 0.074 0.000 1.165 114 G CA -0.090 45.038 45.100 0.047 0.000 0.776 114 G HN 0.375 nan 8.290 nan 0.000 0.541 115 F N 0.631 120.535 119.950 -0.076 0.000 2.540 115 F HA 0.707 5.234 4.527 0.000 0.000 0.317 115 F C -0.106 175.650 175.800 -0.074 0.000 1.104 115 F CA -0.994 56.949 58.000 -0.096 0.000 0.913 115 F CB 2.037 40.944 39.000 -0.155 0.000 1.170 115 F HN 0.059 nan 8.300 nan 0.000 0.450 116 G N 3.073 111.144 108.800 -1.215 0.000 2.733 116 G HA2 0.650 4.610 3.960 0.000 0.000 0.297 116 G HA3 0.650 4.610 3.960 0.000 0.000 0.297 116 G C -2.153 172.177 174.900 -0.951 0.000 1.422 116 G CA -0.598 43.949 45.100 -0.922 0.000 0.942 116 G HN 0.953 nan 8.290 nan 0.000 0.510 117 A N 0.689 123.160 122.820 -0.581 0.000 2.290 117 A HA 0.681 5.001 4.320 0.000 0.000 0.310 117 A C -0.070 177.496 177.584 -0.030 0.000 1.202 117 A CA -0.487 51.413 52.037 -0.228 0.000 0.837 117 A CB 1.200 20.159 19.000 -0.068 0.000 1.139 117 A HN 1.101 nan 8.150 nan 0.000 0.509 118 V N 3.642 123.587 119.914 0.051 0.000 2.408 118 V HA 0.126 4.247 4.120 0.000 0.000 0.267 118 V C -0.322 175.906 176.094 0.224 0.000 1.047 118 V CA -0.201 62.150 62.300 0.085 0.000 0.937 118 V CB 0.282 32.124 31.823 0.031 0.000 0.999 118 V HN 0.861 nan 8.190 nan 0.000 0.472 119 W N 6.115 127.369 121.300 -0.077 0.000 2.278 119 W HA 0.461 5.121 4.660 0.000 0.000 0.317 119 W C -0.290 176.169 176.519 -0.101 0.000 1.030 119 W CA -0.970 56.327 57.345 -0.080 0.000 1.334 119 W CB 1.442 30.859 29.460 -0.072 0.000 1.215 119 W HN 0.477 nan 8.180 nan 0.000 0.405 120 K N 4.015 124.209 120.400 -0.344 0.000 2.478 120 K HA 0.223 4.543 4.320 0.000 0.000 0.236 120 K C 0.090 176.230 176.600 -0.767 0.000 1.021 120 K CA -0.305 55.747 56.287 -0.392 0.000 1.010 120 K CB 1.547 33.884 32.500 -0.272 0.000 1.331 120 K HN 0.117 nan 8.250 nan 0.000 0.470 121 T N 2.386 116.634 114.554 -0.509 0.000 2.930 121 T HA 0.060 4.410 4.350 0.000 0.000 0.306 121 T C 0.344 174.796 174.700 -0.414 0.000 1.045 121 T CA 0.083 61.924 62.100 -0.431 0.000 1.134 121 T CB 0.269 69.053 68.868 -0.139 0.000 0.961 121 T HN 0.468 nan 8.240 nan 0.000 0.545 122 H N 0.782 119.834 119.070 -0.031 0.000 2.767 122 H HA 0.413 4.969 4.556 0.000 0.000 0.235 122 H C 1.420 176.831 175.328 0.138 0.000 1.256 122 H CA -0.378 55.707 56.048 0.062 0.000 0.957 122 H CB -0.177 29.657 29.762 0.121 0.000 2.117 122 H HN 0.705 nan 8.280 nan 0.000 0.602 123 A N 0.494 123.403 122.820 0.148 0.000 1.940 123 A HA -0.166 4.154 4.320 0.000 0.000 0.219 123 A C 1.681 179.365 177.584 0.167 0.000 1.176 123 A CA 1.703 53.818 52.037 0.129 0.000 0.631 123 A CB -0.007 19.029 19.000 0.060 0.000 0.814 123 A HN 0.160 nan 8.150 nan 0.000 0.446 124 D N -0.023 120.458 120.400 0.134 0.000 2.348 124 D HA -0.044 4.596 4.640 0.000 0.000 0.216 124 D C 0.728 177.077 176.300 0.082 0.000 0.970 124 D CA 0.970 55.027 54.000 0.094 0.000 0.889 124 D CB -0.291 40.548 40.800 0.066 0.000 0.912 124 D HN 0.425 nan 8.370 nan 0.000 0.524 125 D N -1.023 119.451 120.400 0.123 0.000 2.289 125 D HA -0.040 4.600 4.640 0.000 0.000 0.207 125 D C -0.182 176.019 176.300 -0.165 0.000 0.966 125 D CA 0.594 54.570 54.000 -0.039 0.000 0.868 125 D CB 0.142 40.881 40.800 -0.101 0.000 0.943 125 D HN 0.246 nan 8.370 nan 0.000 0.514 126 Y N 0.763 121.069 120.300 0.010 0.000 2.364 126 Y HA 0.305 4.855 4.550 0.000 0.000 0.340 126 Y C 0.581 176.485 175.900 0.007 0.000 0.975 126 Y CA -1.317 56.787 58.100 0.006 0.000 1.089 126 Y CB 1.210 39.675 38.460 0.009 0.000 1.192 126 Y HN -0.295 nan 8.280 nan 0.000 0.454 127 K N 3.476 123.954 120.400 0.131 0.000 2.095 127 K HA 0.414 4.734 4.320 0.000 0.000 0.252 127 K C -2.302 174.349 176.600 0.086 0.000 0.977 127 K CA -1.799 54.536 56.287 0.082 0.000 0.900 127 K CB 1.431 33.955 32.500 0.040 0.000 1.060 127 K HN 0.224 nan 8.250 nan 0.000 0.449 128 P HA -0.319 nan 4.420 nan 0.000 0.219 128 P C 1.249 178.576 177.300 0.044 0.000 1.158 128 P CA 1.762 64.889 63.100 0.045 0.000 0.895 128 P CB 0.184 31.903 31.700 0.031 0.000 0.792 129 E N -0.329 119.895 120.200 0.040 0.000 2.072 129 E HA -0.193 4.157 4.350 0.000 0.000 0.191 129 E C 1.761 178.390 176.600 0.049 0.000 0.985 129 E CA 1.154 57.575 56.400 0.035 0.000 0.801 129 E CB -0.340 29.375 29.700 0.026 0.000 0.750 129 E HN 0.079 nan 8.360 nan 0.000 0.452 130 D N 0.635 121.077 120.400 0.070 0.000 2.123 130 D HA -0.181 4.459 4.640 0.000 0.000 0.196 130 D C 2.104 178.482 176.300 0.130 0.000 0.992 130 D CA 0.947 55.011 54.000 0.107 0.000 0.833 130 D CB -0.212 40.674 40.800 0.144 0.000 0.954 130 D HN 0.278 nan 8.370 nan 0.000 0.455 131 L N 0.059 121.348 121.223 0.111 0.000 2.056 131 L HA -0.179 4.161 4.340 0.000 0.000 0.207 131 L C 2.443 179.332 176.870 0.031 0.000 1.078 131 L CA 0.872 55.743 54.840 0.051 0.000 0.749 131 L CB -0.318 41.751 42.059 0.017 0.000 0.901 131 L HN -0.021 nan 8.230 nan 0.000 0.433 132 Q N 0.080 119.900 119.800 0.032 0.000 2.291 132 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 132 Q C 1.929 177.943 176.000 0.023 0.000 0.976 132 Q CA 1.210 57.026 55.803 0.022 0.000 0.875 132 Q CB -0.022 28.728 28.738 0.020 0.000 0.927 132 Q HN 0.413 nan 8.270 nan 0.000 0.450 133 N N -0.518 118.203 118.700 0.034 0.000 2.092 133 N HA -0.060 4.680 4.740 0.000 0.000 0.189 133 N C 1.749 177.278 175.510 0.032 0.000 1.040 133 N CA 1.372 54.442 53.050 0.033 0.000 0.845 133 N CB -0.203 38.309 38.487 0.041 0.000 1.017 133 N HN 0.284 nan 8.380 nan 0.000 0.426 134 I N 1.590 122.186 120.570 0.045 0.000 2.151 134 I HA -0.314 3.857 4.170 0.000 0.000 0.243 134 I C 2.502 178.629 176.117 0.017 0.000 1.080 134 I CA 1.452 62.774 61.300 0.037 0.000 1.339 134 I CB -0.508 37.516 38.000 0.041 0.000 1.039 134 I HN 0.180 nan 8.210 nan 0.000 0.409 135 S N -0.697 115.009 115.700 0.009 0.000 2.399 135 S HA -0.206 4.264 4.470 0.000 0.000 0.231 135 S C 2.094 176.697 174.600 0.006 0.000 1.022 135 S CA 1.570 59.771 58.200 0.003 0.000 0.983 135 S CB -0.549 62.650 63.200 -0.001 0.000 0.803 135 S HN 0.423 nan 8.310 nan 0.000 0.480 136 S N 1.167 116.872 115.700 0.010 0.000 2.371 136 S HA -0.023 4.447 4.470 0.000 0.000 0.224 136 S C 2.093 176.698 174.600 0.008 0.000 1.029 136 S CA 1.207 59.413 58.200 0.009 0.000 0.978 136 S CB -0.780 62.426 63.200 0.010 0.000 0.833 136 S HN 0.626 nan 8.310 nan 0.000 0.466 137 S N 1.743 117.450 115.700 0.011 0.000 2.353 137 S HA -0.087 4.383 4.470 0.000 0.000 0.222 137 S C 1.741 176.345 174.600 0.008 0.000 1.035 137 S CA 1.742 59.948 58.200 0.010 0.000 1.025 137 S CB -0.574 62.634 63.200 0.014 0.000 0.902 137 S HN 0.548 nan 8.310 nan 0.000 0.440 138 I N 1.873 122.448 120.570 0.009 0.000 2.163 138 I HA -0.256 3.914 4.170 0.000 0.000 0.243 138 I C 2.704 178.824 176.117 0.006 0.000 1.085 138 I CA 1.288 62.593 61.300 0.008 0.000 1.347 138 I CB -0.610 37.395 38.000 0.009 0.000 1.044 138 I HN 0.273 nan 8.210 nan 0.000 0.408 139 A N 0.760 123.582 122.820 0.004 0.000 2.024 139 A HA -0.212 4.108 4.320 0.000 0.000 0.220 139 A C 2.292 179.877 177.584 0.002 0.000 1.164 139 A CA 1.552 53.590 52.037 0.003 0.000 0.643 139 A CB -0.471 18.531 19.000 0.002 0.000 0.806 139 A HN 0.395 nan 8.150 nan 0.000 0.451 140 K N -0.444 119.958 120.400 0.002 0.000 2.025 140 K HA -0.110 4.210 4.320 0.000 0.000 0.207 140 K C 2.093 178.693 176.600 -0.000 0.000 1.049 140 K CA 1.343 57.631 56.287 0.001 0.000 0.933 140 K CB -0.221 32.280 32.500 0.001 0.000 0.714 140 K HN 0.423 nan 8.250 nan 0.000 0.438 141 R N 0.809 121.308 120.500 -0.000 0.000 2.189 141 R HA 0.010 4.350 4.340 0.000 0.000 0.223 141 R C 1.246 177.545 176.300 -0.001 0.000 1.092 141 R CA 0.549 56.647 56.100 -0.003 0.000 0.989 141 R CB -0.393 29.904 30.300 -0.004 0.000 0.876 141 R HN 0.155 nan 8.270 nan 0.000 0.457 142 L N 0.000 121.224 121.223 0.001 0.000 2.949 142 L HA 0.000 4.340 4.340 0.000 0.000 0.249 142 L CA 0.000 54.841 54.840 0.001 0.000 0.813 142 L CB 0.000 42.060 42.059 0.001 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502