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 3hsm_1_A DATA FIRST_RESID 11 DATA SEQUENCE VQFLRTDDEV VLQCSATVXX XXLKLCLAAE GFGNRLCFLE PTXXXXXXXX DATA SEQUENCE DLAICCFTLE QSLSVRALQE MLANTXXXXX XXXXXXGHRT LLYGHAILLR DATA SEQUENCE HAHSRMYLSC LTTSRXXXXK LAFDVGLQED ATGEACWWTM HPASKQRSEG DATA SEQUENCE EKVRVGDDLI LVSVSSERYL HLSTXXXXLQ VDASFMQTLW NMNPI 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 175.874 176.094 -0.367 0.000 1.182 11 V CA 0.000 62.176 62.300 -0.206 0.000 1.235 11 V CB 0.000 31.701 31.823 -0.203 0.000 1.184 12 Q N 3.454 123.045 119.800 -0.348 0.000 2.387 12 Q HA 0.783 5.123 4.340 -0.000 0.000 0.273 12 Q C -1.660 174.120 176.000 -0.367 0.000 1.089 12 Q CA -0.685 54.892 55.803 -0.376 0.000 0.824 12 Q CB 2.981 31.632 28.738 -0.144 0.000 1.367 12 Q HN 0.557 nan 8.270 nan 0.000 0.443 13 F N 0.640 120.606 119.950 0.027 0.000 2.470 13 F HA 0.469 4.996 4.527 -0.000 0.000 0.329 13 F C -0.153 175.655 175.800 0.014 0.000 1.072 13 F CA -0.983 57.030 58.000 0.023 0.000 0.989 13 F CB 0.748 39.763 39.000 0.026 0.000 1.193 13 F HN 0.257 nan 8.300 nan 0.000 0.481 14 L N 3.182 124.528 121.223 0.204 0.000 2.312 14 L HA 0.619 4.959 4.340 -0.000 0.000 0.281 14 L C -0.172 176.743 176.870 0.074 0.000 1.070 14 L CA -0.456 54.441 54.840 0.094 0.000 0.805 14 L CB 1.054 43.137 42.059 0.040 0.000 1.174 14 L HN 0.600 nan 8.230 nan 0.000 0.434 15 R N 0.178 120.703 120.500 0.041 0.000 2.837 15 R HA 0.480 4.820 4.340 -0.000 0.000 0.271 15 R C -0.639 175.624 176.300 -0.062 0.000 0.993 15 R CA -0.908 55.198 56.100 0.010 0.000 0.931 15 R CB 1.901 32.224 30.300 0.039 0.000 1.206 15 R HN 0.670 nan 8.270 nan 0.000 0.474 16 T N -1.437 113.075 114.554 -0.071 0.000 2.903 16 T HA 0.113 4.463 4.350 -0.000 0.000 0.314 16 T C 0.118 174.669 174.700 -0.248 0.000 1.078 16 T CA 0.059 62.103 62.100 -0.094 0.000 1.114 16 T CB 0.464 69.309 68.868 -0.038 0.000 0.987 16 T HN 0.786 nan 8.240 nan 0.000 0.548 17 D N -0.859 119.428 120.400 -0.189 0.000 2.839 17 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 17 D C -0.897 175.299 176.300 -0.174 0.000 0.988 17 D CA 1.210 55.072 54.000 -0.229 0.000 1.009 17 D CB -1.000 39.511 40.800 -0.481 0.000 1.067 17 D HN 0.711 nan 8.370 nan 0.000 0.444 18 D N 0.743 121.067 120.400 -0.126 0.000 2.210 18 D HA 0.362 5.002 4.640 -0.000 0.000 0.249 18 D C 0.268 176.553 176.300 -0.025 0.000 1.062 18 D CA 0.029 53.996 54.000 -0.054 0.000 0.891 18 D CB 0.936 41.719 40.800 -0.028 0.000 1.186 18 D HN 0.025 nan 8.370 nan 0.000 0.432 19 E N 0.511 120.704 120.200 -0.010 0.000 2.200 19 E HA 0.421 4.771 4.350 -0.000 0.000 0.283 19 E C -0.275 176.331 176.600 0.011 0.000 1.015 19 E CA -0.591 55.806 56.400 -0.005 0.000 0.819 19 E CB 1.352 31.041 29.700 -0.018 0.000 1.081 19 E HN 0.241 nan 8.360 nan 0.000 0.397 20 V N 0.326 120.262 119.914 0.036 0.000 3.167 20 V HA 0.827 4.947 4.120 -0.000 0.000 0.310 20 V C -0.690 175.461 176.094 0.095 0.000 1.207 20 V CA -1.057 61.272 62.300 0.048 0.000 1.059 20 V CB 1.918 33.761 31.823 0.034 0.000 1.079 20 V HN 0.382 nan 8.190 nan 0.000 0.446 21 V N -0.233 119.734 119.914 0.088 0.000 2.680 21 V HA 0.701 4.821 4.120 -0.000 0.000 0.309 21 V C -0.571 175.585 176.094 0.102 0.000 1.052 21 V CA -0.795 61.582 62.300 0.129 0.000 0.908 21 V CB 1.582 33.458 31.823 0.087 0.000 1.001 21 V HN 0.929 nan 8.190 nan 0.000 0.431 22 L N 3.727 125.012 121.223 0.103 0.000 2.265 22 L HA 0.577 4.917 4.340 -0.000 0.000 0.289 22 L C -0.116 176.921 176.870 0.278 0.000 1.033 22 L CA -0.093 54.800 54.840 0.089 0.000 0.814 22 L CB 1.392 43.333 42.059 -0.197 0.000 1.203 22 L HN 0.823 nan 8.230 nan 0.000 0.423 23 Q N 3.102 123.082 119.800 0.299 0.000 2.387 23 Q HA 0.663 5.003 4.340 -0.000 0.000 0.273 23 Q C -0.832 175.211 176.000 0.072 0.000 1.089 23 Q CA -0.795 55.131 55.803 0.205 0.000 0.824 23 Q CB 2.898 31.687 28.738 0.084 0.000 1.367 23 Q HN 0.767 nan 8.270 nan 0.000 0.443 24 C N -1.635 117.536 119.300 -0.215 0.000 3.318 24 C HA 0.876 5.336 4.460 -0.000 0.000 0.329 24 C C -0.581 174.233 174.990 -0.293 0.000 1.449 24 C CA -0.713 58.016 59.018 -0.482 0.000 1.397 24 C CB 1.643 28.660 27.740 -1.205 0.000 1.810 24 C HN 0.753 nan 8.230 nan 0.000 0.449 25 S N -0.170 115.362 115.700 -0.281 0.000 2.482 25 S HA 0.722 5.191 4.470 -0.000 0.000 0.303 25 S C 0.623 175.112 174.600 -0.186 0.000 1.091 25 S CA 0.236 58.330 58.200 -0.178 0.000 1.057 25 S CB 1.739 64.864 63.200 -0.126 0.000 1.031 25 S HN 1.262 nan 8.310 nan 0.000 0.485 26 A N 1.944 124.685 122.820 -0.133 0.000 1.864 26 A HA 0.551 4.870 4.320 -0.000 0.000 0.213 26 A C 0.943 178.475 177.584 -0.087 0.000 1.266 26 A CA 0.747 52.715 52.037 -0.115 0.000 0.612 26 A CB -0.188 18.764 19.000 -0.081 0.000 0.940 26 A HN 0.794 nan 8.150 nan 0.000 0.463 27 T N -1.110 113.406 114.554 -0.063 0.000 4.227 27 T HA 0.483 4.833 4.350 -0.000 0.000 0.299 27 T C -1.175 173.504 174.700 -0.035 0.000 0.686 27 T CA 0.361 62.432 62.100 -0.048 0.000 0.900 27 T CB -0.848 67.996 68.868 -0.040 0.000 1.229 27 T HN 1.426 nan 8.240 nan 0.000 0.466 34 K N 3.239 123.629 120.400 -0.018 0.000 2.480 34 K HA 0.718 5.038 4.320 -0.000 0.000 0.258 34 K C -1.712 174.877 176.600 -0.019 0.000 0.990 34 K CA -0.835 55.434 56.287 -0.030 0.000 0.857 34 K CB 2.410 34.894 32.500 -0.028 0.000 1.384 34 K HN 0.480 nan 8.250 nan 0.000 0.446 35 L N 1.176 122.377 121.223 -0.037 0.000 2.317 35 L HA 0.499 4.839 4.340 -0.000 0.000 0.281 35 L C -0.795 176.097 176.870 0.036 0.000 1.024 35 L CA -0.992 53.843 54.840 -0.008 0.000 0.810 35 L CB 1.567 43.605 42.059 -0.037 0.000 1.240 35 L HN 0.556 nan 8.230 nan 0.000 0.427 36 C N 3.389 122.728 119.300 0.065 0.000 2.351 36 C HA 0.440 4.900 4.460 -0.000 0.000 0.326 36 C C 0.296 175.347 174.990 0.102 0.000 1.272 36 C CA -0.857 58.224 59.018 0.104 0.000 1.650 36 C CB 1.122 28.904 27.740 0.069 0.000 2.257 36 C HN 0.604 nan 8.230 nan 0.000 0.505 37 L N 3.764 125.091 121.223 0.174 0.000 2.490 37 L HA 0.480 4.819 4.340 -0.000 0.000 0.274 37 L C 0.297 177.192 176.870 0.042 0.000 1.201 37 L CA 1.014 55.898 54.840 0.074 0.000 0.869 37 L CB 0.161 42.152 42.059 -0.113 0.000 1.123 37 L HN 0.909 nan 8.230 nan 0.000 0.484 38 A N 3.986 126.684 122.820 -0.202 0.000 2.594 38 A HA 1.016 5.336 4.320 -0.000 0.000 0.291 38 A C -1.320 175.919 177.584 -0.575 0.000 1.105 38 A CA -0.102 51.679 52.037 -0.427 0.000 0.694 38 A CB 1.581 20.090 19.000 -0.818 0.000 1.291 38 A HN 1.557 nan 8.150 nan 0.000 0.410 39 A N -0.321 122.272 122.820 -0.379 0.000 2.590 39 A HA 0.617 4.936 4.320 -0.000 0.000 0.296 39 A C -0.149 177.482 177.584 0.077 0.000 1.050 39 A CA 0.012 51.981 52.037 -0.113 0.000 0.697 39 A CB 0.315 19.176 19.000 -0.233 0.000 1.277 39 A HN 0.747 nan 8.150 nan 0.000 0.411 40 E N 0.782 121.149 120.200 0.277 0.000 2.045 40 E HA 0.317 4.667 4.350 -0.000 0.000 0.190 40 E C 1.235 178.040 176.600 0.342 0.000 0.968 40 E CA 0.633 57.243 56.400 0.350 0.000 0.813 40 E CB 0.046 29.933 29.700 0.311 0.000 0.780 40 E HN 1.994 nan 8.360 nan 0.000 0.455 41 G N 0.767 109.665 108.800 0.163 0.000 2.132 41 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.234 41 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.234 41 G C -0.043 174.701 174.900 -0.261 0.000 0.989 41 G CA 0.048 45.127 45.100 -0.035 0.000 0.676 41 G HN 0.188 nan 8.290 nan 0.000 0.522 42 F N 0.321 120.260 119.950 -0.019 0.000 2.577 42 F HA 0.542 5.069 4.527 -0.000 0.000 0.342 42 F C 1.295 177.091 175.800 -0.007 0.000 1.479 42 F CA 0.120 58.104 58.000 -0.028 0.000 1.110 42 F CB 1.174 40.149 39.000 -0.042 0.000 1.306 42 F HN 0.666 nan 8.300 nan 0.000 0.554 43 G N 0.807 109.648 108.800 0.069 0.000 2.617 43 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.197 43 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.197 43 G C -0.281 174.646 174.900 0.044 0.000 1.017 43 G CA -0.536 44.597 45.100 0.055 0.000 0.713 43 G HN 0.388 nan 8.290 nan 0.000 0.481 44 N N 0.354 119.092 118.700 0.064 0.000 2.446 44 N HA 0.611 5.351 4.740 -0.000 0.000 0.265 44 N C 1.051 176.597 175.510 0.059 0.000 0.975 44 N CA -0.706 52.381 53.050 0.062 0.000 0.928 44 N CB 1.025 39.556 38.487 0.074 0.000 1.160 44 N HN 0.316 nan 8.380 nan 0.000 0.495 45 R N 2.294 122.820 120.500 0.042 0.000 2.308 45 R HA 0.289 4.629 4.340 -0.000 0.000 0.202 45 R C 0.104 176.436 176.300 0.053 0.000 0.898 45 R CA -0.055 56.061 56.100 0.026 0.000 1.046 45 R CB 0.200 30.507 30.300 0.012 0.000 1.026 45 R HN 0.387 nan 8.270 nan 0.000 0.512 46 L N 1.260 122.536 121.223 0.087 0.000 2.416 46 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 46 L C 0.313 177.287 176.870 0.175 0.000 1.161 46 L CA -0.471 54.439 54.840 0.117 0.000 0.845 46 L CB 0.528 42.658 42.059 0.119 0.000 1.119 46 L HN 0.064 nan 8.230 nan 0.000 0.464 47 C N 2.991 122.372 119.300 0.135 0.000 2.595 47 C HA 0.590 5.049 4.460 -0.000 0.000 0.384 47 C C 0.249 175.378 174.990 0.231 0.000 1.289 47 C CA -0.489 58.590 59.018 0.103 0.000 2.372 47 C CB 0.036 27.781 27.740 0.008 0.000 2.593 47 C HN 0.681 nan 8.230 nan 0.000 0.639 48 F N -0.650 119.344 119.950 0.072 0.000 2.869 48 F HA 0.848 5.376 4.527 0.001 0.000 0.325 48 F C -1.417 174.439 175.800 0.092 0.000 1.184 48 F CA -1.577 56.467 58.000 0.074 0.000 0.951 48 F CB 0.374 39.409 39.000 0.059 0.000 1.421 48 F HN 0.224 nan 8.300 nan 0.000 0.501 49 L N 1.118 122.490 121.223 0.248 0.000 2.334 49 L HA 0.645 4.985 4.340 -0.000 0.000 0.276 49 L C -1.024 175.955 176.870 0.182 0.000 1.014 49 L CA -0.709 54.201 54.840 0.116 0.000 0.815 49 L CB 1.757 43.887 42.059 0.119 0.000 1.268 49 L HN 0.647 nan 8.230 nan 0.000 0.428 50 E N 4.688 124.932 120.200 0.073 0.000 2.220 50 E HA 0.391 4.740 4.350 -0.000 0.000 0.256 50 E C -2.622 174.020 176.600 0.070 0.000 0.881 50 E CA -2.234 54.231 56.400 0.107 0.000 0.766 50 E CB 1.647 31.384 29.700 0.061 0.000 1.187 50 E HN 0.101 nan 8.360 nan 0.000 0.419 51 P HA 0.212 nan 4.420 nan 0.000 0.279 51 P C -0.666 176.654 177.300 0.033 0.000 1.239 51 P CA -0.221 62.904 63.100 0.041 0.000 0.789 51 P CB 1.398 33.121 31.700 0.037 0.000 0.933 62 L N 1.297 122.485 121.223 -0.059 0.000 2.042 62 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 62 L C 2.597 179.379 176.870 -0.147 0.000 1.076 62 L CA 1.672 56.457 54.840 -0.091 0.000 0.749 62 L CB -0.631 41.373 42.059 -0.093 0.000 0.893 62 L HN 0.363 nan 8.230 nan 0.000 0.432 63 A N 0.797 123.507 122.820 -0.182 0.000 1.997 63 A HA -0.233 4.086 4.320 -0.000 0.000 0.221 63 A C 2.033 179.541 177.584 -0.127 0.000 1.172 63 A CA 2.262 54.123 52.037 -0.293 0.000 0.645 63 A CB -0.778 17.958 19.000 -0.439 0.000 0.813 63 A HN 0.666 nan 8.150 nan 0.000 0.454 64 I N -5.523 115.036 120.570 -0.018 0.000 3.941 64 I HA 0.124 4.294 4.170 -0.000 0.000 0.321 64 I C 1.520 177.642 176.117 0.008 0.000 1.284 64 I CA 0.349 61.711 61.300 0.104 0.000 1.226 64 I CB -0.019 38.068 38.000 0.145 0.000 1.045 64 I HN 0.152 nan 8.210 nan 0.000 0.420 65 C N -0.060 119.193 119.300 -0.077 0.000 2.935 65 C HA 0.303 4.762 4.460 -0.000 0.000 0.308 65 C C 1.406 176.328 174.990 -0.113 0.000 1.263 65 C CA -0.609 58.376 59.018 -0.055 0.000 1.738 65 C CB -0.325 27.415 27.740 -0.001 0.000 2.237 65 C HN 0.687 nan 8.230 nan 0.000 0.600 66 C N 2.657 121.815 119.300 -0.237 0.000 2.566 66 C HA 0.551 5.011 4.460 -0.000 0.000 0.393 66 C C -0.647 174.108 174.990 -0.392 0.000 1.309 66 C CA 0.044 58.933 59.018 -0.215 0.000 1.801 66 C CB -2.062 25.566 27.740 -0.185 0.000 2.493 66 C HN 0.468 nan 8.230 nan 0.000 0.575 67 F N 3.501 123.415 119.950 -0.060 0.000 2.532 67 F HA 0.422 4.949 4.527 -0.000 0.000 0.321 67 F C 0.730 176.483 175.800 -0.079 0.000 1.089 67 F CA -0.390 57.571 58.000 -0.064 0.000 0.926 67 F CB 1.925 40.883 39.000 -0.069 0.000 1.168 67 F HN 0.362 nan 8.300 nan 0.000 0.459 68 T N 3.983 118.591 114.554 0.089 0.000 2.795 68 T HA 0.397 4.747 4.350 -0.000 0.000 0.282 68 T C 0.025 174.740 174.700 0.026 0.000 0.980 68 T CA -0.568 61.546 62.100 0.024 0.000 1.012 68 T CB 0.696 69.551 68.868 -0.021 0.000 0.936 68 T HN 0.360 nan 8.240 nan 0.000 0.457 69 L N 4.375 125.598 121.223 0.000 0.000 2.448 69 L HA 0.131 4.471 4.340 -0.000 0.000 0.278 69 L C 1.794 178.656 176.870 -0.013 0.000 1.201 69 L CA -0.297 54.535 54.840 -0.013 0.000 1.036 69 L CB 0.005 42.050 42.059 -0.023 0.000 1.325 69 L HN 0.706 nan 8.230 nan 0.000 0.441 70 E N 1.243 121.446 120.200 0.005 0.000 2.017 70 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 70 E C 0.583 177.200 176.600 0.029 0.000 0.997 70 E CA 1.266 57.682 56.400 0.027 0.000 0.804 70 E CB 0.212 29.962 29.700 0.083 0.000 0.757 70 E HN 0.502 nan 8.360 nan 0.000 0.448 71 Q N -1.000 118.815 119.800 0.025 0.000 2.456 71 Q HA 0.357 4.697 4.340 -0.000 0.000 0.284 71 Q C -1.677 174.412 176.000 0.148 0.000 1.061 71 Q CA -0.532 55.332 55.803 0.102 0.000 0.799 71 Q CB 2.443 31.308 28.738 0.210 0.000 1.445 71 Q HN -0.045 nan 8.270 nan 0.000 0.411 72 S N 2.849 118.639 115.700 0.150 0.000 2.776 72 S HA 0.748 5.218 4.470 -0.000 0.000 0.284 72 S C -1.685 172.895 174.600 -0.034 0.000 1.160 72 S CA -0.447 57.833 58.200 0.133 0.000 1.051 72 S CB 0.059 63.343 63.200 0.141 0.000 1.037 72 S HN 0.550 nan 8.310 nan 0.000 0.485 73 L N 3.087 124.235 121.223 -0.125 0.000 2.333 73 L HA 0.642 4.982 4.340 -0.000 0.000 0.263 73 L C 0.401 176.937 176.870 -0.557 0.000 1.014 73 L CA -1.039 53.571 54.840 -0.384 0.000 0.820 73 L CB 2.392 44.298 42.059 -0.256 0.000 1.352 73 L HN 0.716 nan 8.230 nan 0.000 0.421 74 S N -0.173 115.196 115.700 -0.552 0.000 2.585 74 S HA 0.182 4.652 4.470 -0.000 0.000 0.273 74 S C 1.050 175.545 174.600 -0.174 0.000 1.339 74 S CA -0.822 57.233 58.200 -0.242 0.000 1.028 74 S CB 1.453 64.605 63.200 -0.080 0.000 0.906 74 S HN 0.348 nan 8.310 nan 0.000 0.528 75 V N 1.925 121.788 119.914 -0.086 0.000 2.392 75 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 75 V C 2.872 178.882 176.094 -0.139 0.000 1.059 75 V CA 2.370 64.602 62.300 -0.112 0.000 1.051 75 V CB -1.166 30.629 31.823 -0.046 0.000 0.658 75 V HN 0.950 nan 8.190 nan 0.000 0.455 76 R N 1.143 121.585 120.500 -0.098 0.000 2.070 76 R HA -0.111 4.229 4.340 -0.000 0.000 0.233 76 R C 2.213 178.436 176.300 -0.127 0.000 1.137 76 R CA 2.082 58.126 56.100 -0.093 0.000 0.945 76 R CB -1.104 29.162 30.300 -0.057 0.000 0.845 76 R HN 0.421 nan 8.270 nan 0.000 0.430 77 A N 0.711 123.446 122.820 -0.143 0.000 1.883 77 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 77 A C 2.100 179.545 177.584 -0.232 0.000 1.186 77 A CA 1.636 53.576 52.037 -0.162 0.000 0.624 77 A CB -0.890 18.011 19.000 -0.165 0.000 0.822 77 A HN 0.391 nan 8.150 nan 0.000 0.444 78 L N -0.040 120.990 121.223 -0.321 0.000 2.012 78 L HA -0.245 4.094 4.340 -0.000 0.000 0.210 78 L C 2.470 179.111 176.870 -0.383 0.000 1.073 78 L CA 2.538 57.078 54.840 -0.499 0.000 0.748 78 L CB -0.901 40.784 42.059 -0.623 0.000 0.891 78 L HN 0.537 nan 8.230 nan 0.000 0.431 79 Q N -0.742 118.898 119.800 -0.267 0.000 2.124 79 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 79 Q C 2.128 178.031 176.000 -0.160 0.000 0.977 79 Q CA 1.962 57.646 55.803 -0.197 0.000 0.850 79 Q CB -0.164 28.489 28.738 -0.142 0.000 0.901 79 Q HN 0.653 nan 8.270 nan 0.000 0.429 80 E N 0.452 120.565 120.200 -0.146 0.000 2.072 80 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 80 E C 1.934 178.465 176.600 -0.115 0.000 0.985 80 E CA 1.063 57.396 56.400 -0.112 0.000 0.801 80 E CB -0.102 29.541 29.700 -0.095 0.000 0.750 80 E HN 0.321 nan 8.360 nan 0.000 0.452 81 M N 0.728 120.239 119.600 -0.149 0.000 2.117 81 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 81 M C 1.892 178.118 176.300 -0.123 0.000 1.065 81 M CA 1.448 56.668 55.300 -0.133 0.000 1.114 81 M CB 0.077 32.576 32.600 -0.169 0.000 1.361 81 M HN 0.065 nan 8.290 nan 0.000 0.408 82 L N -0.140 120.986 121.223 -0.162 0.000 2.056 82 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 82 L C 2.783 179.597 176.870 -0.093 0.000 1.078 82 L CA 1.024 55.785 54.840 -0.132 0.000 0.749 82 L CB -1.156 40.801 42.059 -0.170 0.000 0.901 82 L HN 0.403 nan 8.230 nan 0.000 0.433 83 A N -0.079 122.685 122.820 -0.093 0.000 1.933 83 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 83 A C 1.425 178.975 177.584 -0.056 0.000 1.175 83 A CA 1.340 53.335 52.037 -0.070 0.000 0.628 83 A CB -0.409 18.550 19.000 -0.068 0.000 0.814 83 A HN 0.441 nan 8.150 nan 0.000 0.444 84 N N 0.720 119.386 118.700 -0.058 0.000 2.758 84 N HA 0.131 4.871 4.740 -0.000 0.000 0.293 84 N C -0.575 174.912 175.510 -0.039 0.000 1.273 84 N CA 0.195 53.218 53.050 -0.044 0.000 1.022 84 N CB 0.471 38.932 38.487 -0.043 0.000 1.334 84 N HN 0.300 nan 8.380 nan 0.000 0.519 98 H N 1.786 120.878 119.070 0.037 0.000 2.476 98 H HA 0.516 5.072 4.556 -0.000 0.000 0.256 98 H C 0.174 175.529 175.328 0.043 0.000 1.321 98 H CA -0.518 55.554 56.048 0.041 0.000 1.056 98 H CB 0.158 29.943 29.762 0.038 0.000 1.643 98 H HN -0.008 nan 8.280 nan 0.000 0.541 99 R N 0.436 120.992 120.500 0.094 0.000 2.438 99 R HA 0.206 4.546 4.340 -0.000 0.000 0.287 99 R C 0.112 176.449 176.300 0.061 0.000 1.077 99 R CA -0.256 55.891 56.100 0.078 0.000 1.034 99 R CB 0.259 30.604 30.300 0.075 0.000 0.993 99 R HN 0.241 nan 8.270 nan 0.000 0.459 100 T N 3.868 118.450 114.554 0.047 0.000 2.919 100 T HA 0.225 4.575 4.350 -0.000 0.000 0.302 100 T C 0.848 175.554 174.700 0.011 0.000 1.031 100 T CA -0.405 61.708 62.100 0.021 0.000 1.127 100 T CB 0.486 69.329 68.868 -0.042 0.000 0.952 100 T HN 0.210 nan 8.240 nan 0.000 0.540 101 L N 3.456 124.678 121.223 -0.001 0.000 2.439 101 L HA 0.419 4.759 4.340 -0.000 0.000 0.269 101 L C -0.046 176.747 176.870 -0.128 0.000 1.179 101 L CA -0.292 54.535 54.840 -0.022 0.000 0.828 101 L CB 0.060 42.084 42.059 -0.058 0.000 1.106 101 L HN 0.391 nan 8.230 nan 0.000 0.467 102 L N 1.895 122.991 121.223 -0.211 0.000 2.401 102 L HA 0.417 4.757 4.340 -0.000 0.000 0.266 102 L C -0.808 175.894 176.870 -0.280 0.000 0.991 102 L CA -0.856 53.790 54.840 -0.323 0.000 0.818 102 L CB 1.898 43.600 42.059 -0.594 0.000 1.321 102 L HN 0.320 nan 8.230 nan 0.000 0.413 103 Y N 1.076 121.294 120.300 -0.137 0.000 2.597 103 Y HA 0.266 4.816 4.550 -0.000 0.000 0.336 103 Y C 1.429 177.261 175.900 -0.113 0.000 1.216 103 Y CA 1.828 59.873 58.100 -0.093 0.000 1.463 103 Y CB 0.758 39.195 38.460 -0.038 0.000 1.303 103 Y HN 0.858 nan 8.280 nan 0.000 0.576 104 G N 0.581 109.381 108.800 0.000 0.000 2.258 104 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.233 104 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.233 104 G C 0.043 174.996 174.900 0.088 0.000 1.006 104 G CA -0.145 44.958 45.100 0.004 0.000 0.620 104 G HN 0.740 nan 8.290 nan 0.000 0.511 105 H N 0.968 120.013 119.070 -0.042 0.000 2.607 105 H HA 0.545 5.100 4.556 -0.000 0.000 0.367 105 H C 0.619 175.957 175.328 0.016 0.000 1.181 105 H CA -0.104 55.937 56.048 -0.012 0.000 1.402 105 H CB 1.294 31.052 29.762 -0.006 0.000 1.474 105 H HN 0.523 nan 8.280 nan 0.000 0.596 106 A N 3.566 126.472 122.820 0.143 0.000 2.292 106 A HA 0.431 4.751 4.320 -0.000 0.000 0.319 106 A C -0.011 177.795 177.584 0.371 0.000 1.206 106 A CA -0.660 51.516 52.037 0.231 0.000 0.835 106 A CB 0.035 19.143 19.000 0.180 0.000 1.164 106 A HN 0.678 nan 8.150 nan 0.000 0.505 107 I N 0.120 120.891 120.570 0.335 0.000 2.648 107 I HA 0.795 4.965 4.170 -0.000 0.000 0.304 107 I C -1.094 175.021 176.117 -0.002 0.000 1.009 107 I CA -1.162 60.260 61.300 0.203 0.000 1.114 107 I CB 1.756 39.805 38.000 0.081 0.000 1.293 107 I HN 0.474 nan 8.210 nan 0.000 0.449 108 L N 5.627 126.680 121.223 -0.284 0.000 2.305 108 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 108 L C -1.196 175.583 176.870 -0.151 0.000 1.013 108 L CA -0.306 54.193 54.840 -0.569 0.000 0.819 108 L CB 1.320 42.786 42.059 -0.989 0.000 1.227 108 L HN 0.605 nan 8.230 nan 0.000 0.417 109 L N 5.690 126.882 121.223 -0.051 0.000 2.265 109 L HA 0.553 4.893 4.340 -0.000 0.000 0.289 109 L C 0.030 176.981 176.870 0.135 0.000 1.033 109 L CA -0.382 54.459 54.840 0.002 0.000 0.814 109 L CB 1.170 43.103 42.059 -0.210 0.000 1.203 109 L HN 0.601 nan 8.230 nan 0.000 0.423 110 R N 1.588 122.133 120.500 0.075 0.000 2.346 110 R HA 0.239 4.579 4.340 -0.000 0.000 0.311 110 R C -0.593 175.706 176.300 -0.000 0.000 0.983 110 R CA -0.861 55.132 56.100 -0.179 0.000 0.880 110 R CB 0.762 30.883 30.300 -0.299 0.000 1.100 110 R HN 0.490 nan 8.270 nan 0.000 0.453 111 H N 3.599 122.556 119.070 -0.188 0.000 3.015 111 H HA 0.160 4.716 4.556 -0.001 0.000 0.268 111 H C 0.839 176.008 175.328 -0.266 0.000 1.113 111 H CA 0.604 56.451 56.048 -0.335 0.000 1.479 111 H CB 1.188 30.776 29.762 -0.289 0.000 1.493 111 H HN 0.805 nan 8.280 nan 0.000 0.486 112 A N 4.570 127.116 122.820 -0.456 0.000 1.892 112 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 112 A C 2.264 179.706 177.584 -0.238 0.000 1.188 112 A CA 2.054 53.911 52.037 -0.300 0.000 0.631 112 A CB -0.992 17.856 19.000 -0.253 0.000 0.822 112 A HN 0.990 nan 8.150 nan 0.000 0.447 113 H N -0.106 118.649 119.070 -0.526 0.000 2.256 113 H HA -0.127 4.429 4.556 -0.001 0.000 0.299 113 H C 2.568 177.895 175.328 -0.002 0.000 1.071 113 H CA 1.969 57.870 56.048 -0.245 0.000 1.280 113 H CB 0.072 29.693 29.762 -0.236 0.000 1.370 113 H HN 0.626 nan 8.280 nan 0.000 0.490 114 S N -0.252 115.427 115.700 -0.034 0.000 2.453 114 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 114 S C 1.138 175.631 174.600 -0.177 0.000 1.005 114 S CA 0.570 58.686 58.200 -0.139 0.000 0.949 114 S CB 0.120 63.290 63.200 -0.050 0.000 0.774 114 S HN 0.498 nan 8.310 nan 0.000 0.510 115 R N -0.778 119.636 120.500 -0.143 0.000 3.954 115 R HA -0.091 4.249 4.340 -0.000 0.000 0.422 115 R C -0.201 175.927 176.300 -0.286 0.000 1.091 115 R CA 1.231 57.214 56.100 -0.195 0.000 1.168 115 R CB -2.648 27.574 30.300 -0.131 0.000 1.752 115 R HN 0.548 nan 8.270 nan 0.000 0.547 116 M N -0.672 118.792 119.600 -0.226 0.000 2.336 116 M HA 0.393 4.873 4.480 -0.000 0.000 0.256 116 M C -0.032 176.045 176.300 -0.373 0.000 1.176 116 M CA -0.168 55.005 55.300 -0.212 0.000 0.948 116 M CB 0.599 33.144 32.600 -0.091 0.000 1.393 116 M HN -0.075 nan 8.290 nan 0.000 0.528 117 Y N 0.290 120.606 120.300 0.027 0.000 2.393 117 Y HA 0.450 5.000 4.550 -0.000 0.000 0.341 117 Y C -0.595 175.341 175.900 0.061 0.000 0.988 117 Y CA -1.029 57.092 58.100 0.035 0.000 1.078 117 Y CB 1.121 39.554 38.460 -0.045 0.000 1.203 117 Y HN 0.369 nan 8.280 nan 0.000 0.453 118 L N 3.997 125.349 121.223 0.214 0.000 2.534 118 L HA 0.319 4.659 4.340 -0.000 0.000 0.271 118 L C 0.137 177.197 176.870 0.317 0.000 1.178 118 L CA 0.644 55.558 54.840 0.123 0.000 0.907 118 L CB -0.395 41.528 42.059 -0.226 0.000 1.164 118 L HN 0.733 nan 8.230 nan 0.000 0.482 119 S N 4.218 120.102 115.700 0.308 0.000 2.651 119 S HA 0.468 4.938 4.470 -0.000 0.000 0.279 119 S C -0.785 174.011 174.600 0.327 0.000 1.148 119 S CA -0.934 57.457 58.200 0.317 0.000 0.837 119 S CB 1.073 64.339 63.200 0.110 0.000 1.138 119 S HN 0.790 nan 8.310 nan 0.000 0.478 120 C N 3.177 122.517 119.300 0.067 0.000 2.265 120 C HA 0.624 5.084 4.460 -0.000 0.000 0.332 120 C C 0.232 175.181 174.990 -0.068 0.000 1.248 120 C CA -0.701 58.321 59.018 0.006 0.000 1.727 120 C CB -2.063 25.515 27.740 -0.272 0.000 2.348 120 C HN 0.740 nan 8.230 nan 0.000 0.519 121 L N 5.042 126.263 121.223 -0.004 0.000 2.479 121 L HA 0.390 4.730 4.340 -0.000 0.000 0.249 121 L C 1.820 178.575 176.870 -0.192 0.000 1.178 121 L CA -0.079 54.730 54.840 -0.051 0.000 0.811 121 L CB 0.745 42.823 42.059 0.032 0.000 1.187 121 L HN 0.817 nan 8.230 nan 0.000 0.480 122 T N -4.945 109.507 114.554 -0.170 0.000 3.040 122 T HA 0.015 4.365 4.350 -0.000 0.000 0.252 122 T C 0.982 175.698 174.700 0.026 0.000 1.064 122 T CA 0.354 62.295 62.100 -0.265 0.000 1.110 122 T CB -0.248 68.511 68.868 -0.183 0.000 0.921 122 T HN 0.750 nan 8.240 nan 0.000 0.480 123 T N 0.711 115.309 114.554 0.074 0.000 2.640 123 T HA 0.447 4.796 4.350 -0.000 0.000 0.316 123 T C 0.060 174.884 174.700 0.207 0.000 1.036 123 T CA -0.217 61.959 62.100 0.126 0.000 1.009 123 T CB 0.727 69.642 68.868 0.079 0.000 1.017 123 T HN 0.482 nan 8.240 nan 0.000 0.530 124 S N -0.220 115.565 115.700 0.142 0.000 2.586 124 S HA 0.544 5.014 4.470 -0.000 0.000 0.296 124 S C -1.189 173.451 174.600 0.066 0.000 1.120 124 S CA -0.899 57.368 58.200 0.112 0.000 0.927 124 S CB 0.702 63.955 63.200 0.088 0.000 1.114 124 S HN 1.020 nan 8.310 nan 0.000 0.453 131 L N 1.230 122.361 121.223 -0.153 0.000 2.728 131 L HA 0.415 4.755 4.340 -0.000 0.000 0.235 131 L C -0.065 176.501 176.870 -0.507 0.000 1.197 131 L CA 0.258 54.938 54.840 -0.267 0.000 0.992 131 L CB 0.070 42.077 42.059 -0.087 0.000 1.263 131 L HN 0.527 nan 8.230 nan 0.000 0.484 132 A N -1.368 121.198 122.820 -0.423 0.000 2.413 132 A HA 0.791 5.111 4.320 -0.000 0.000 0.307 132 A C -1.052 176.321 177.584 -0.352 0.000 1.087 132 A CA -0.379 51.419 52.037 -0.398 0.000 0.750 132 A CB 1.065 19.974 19.000 -0.152 0.000 1.296 132 A HN -0.016 nan 8.150 nan 0.000 0.423 133 F N 0.838 120.758 119.950 -0.050 0.000 2.432 133 F HA 0.365 4.892 4.527 -0.001 0.000 0.329 133 F C 0.550 176.375 175.800 0.042 0.000 1.076 133 F CA -0.475 57.520 58.000 -0.008 0.000 1.018 133 F CB 1.132 40.119 39.000 -0.021 0.000 1.201 133 F HN 0.497 nan 8.300 nan 0.000 0.489 134 D N 0.840 121.407 120.400 0.278 0.000 2.362 134 D HA 0.322 4.962 4.640 -0.000 0.000 0.242 134 D C -0.465 175.948 176.300 0.188 0.000 1.132 134 D CA 0.227 54.340 54.000 0.188 0.000 0.907 134 D CB 1.557 42.442 40.800 0.142 0.000 1.195 134 D HN 0.061 nan 8.370 nan 0.000 0.429 135 V N 0.197 120.210 119.914 0.165 0.000 2.769 135 V HA 0.833 4.952 4.120 -0.000 0.000 0.312 135 V C 0.781 176.941 176.094 0.111 0.000 1.061 135 V CA -0.251 62.149 62.300 0.167 0.000 0.931 135 V CB 1.758 33.666 31.823 0.141 0.000 1.010 135 V HN 0.820 nan 8.190 nan 0.000 0.433 136 G N 2.574 111.437 108.800 0.104 0.000 2.364 136 G HA2 0.411 4.371 3.960 -0.000 0.000 0.286 136 G HA3 0.411 4.371 3.960 -0.000 0.000 0.286 136 G C -1.862 173.075 174.900 0.063 0.000 1.241 136 G CA -0.900 44.240 45.100 0.067 0.000 0.887 136 G HN 0.579 nan 8.290 nan 0.000 0.484 137 L N 0.689 121.929 121.223 0.029 0.000 2.325 137 L HA 0.662 5.002 4.340 -0.000 0.000 0.279 137 L C 0.150 177.042 176.870 0.037 0.000 1.054 137 L CA -0.532 54.322 54.840 0.023 0.000 0.804 137 L CB 1.748 43.777 42.059 -0.050 0.000 1.200 137 L HN 0.600 nan 8.230 nan 0.000 0.436 138 Q N 1.585 121.429 119.800 0.073 0.000 2.310 138 Q HA 0.205 4.545 4.340 -0.000 0.000 0.270 138 Q C 0.164 176.226 176.000 0.102 0.000 1.025 138 Q CA -0.487 55.359 55.803 0.071 0.000 0.772 138 Q CB 2.024 30.808 28.738 0.077 0.000 1.253 138 Q HN 0.676 nan 8.270 nan 0.000 0.450 139 E N 2.218 122.449 120.200 0.051 0.000 2.033 139 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 139 E C -0.299 176.375 176.600 0.124 0.000 1.011 139 E CA 1.455 57.884 56.400 0.049 0.000 0.815 139 E CB 0.146 29.849 29.700 0.006 0.000 0.755 139 E HN 0.555 nan 8.360 nan 0.000 0.451 140 D N -1.552 118.900 120.400 0.086 0.000 2.193 140 D HA 0.289 4.929 4.640 -0.000 0.000 0.249 140 D C -1.047 175.238 176.300 -0.024 0.000 1.034 140 D CA -0.270 53.767 54.000 0.062 0.000 0.902 140 D CB 1.263 42.072 40.800 0.014 0.000 1.182 140 D HN 0.072 nan 8.370 nan 0.000 0.436 141 A N 2.493 125.180 122.820 -0.223 0.000 3.202 141 A HA 0.409 4.729 4.320 -0.000 0.000 0.258 141 A C -0.052 177.394 177.584 -0.229 0.000 1.572 141 A CA -0.337 51.344 52.037 -0.594 0.000 1.241 141 A CB -0.896 17.331 19.000 -1.289 0.000 1.127 141 A HN 0.491 nan 8.150 nan 0.000 0.648 142 T N -2.471 112.025 114.554 -0.096 0.000 2.924 142 T HA 0.820 5.170 4.350 -0.000 0.000 0.291 142 T C 0.321 175.030 174.700 0.015 0.000 1.045 142 T CA -0.198 61.895 62.100 -0.013 0.000 1.015 142 T CB 1.644 70.500 68.868 -0.019 0.000 1.103 142 T HN 2.014 nan 8.240 nan 0.000 0.496 143 G N 1.154 109.973 108.800 0.031 0.000 2.728 143 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.294 143 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.294 143 G C 0.087 175.030 174.900 0.071 0.000 1.342 143 G CA 0.046 45.152 45.100 0.011 0.000 0.866 143 G HN 0.813 nan 8.290 nan 0.000 0.534 144 E N 0.076 120.278 120.200 0.004 0.000 2.400 144 E HA 0.270 4.620 4.350 -0.000 0.000 0.195 144 E C 2.696 179.284 176.600 -0.021 0.000 1.012 144 E CA 0.720 57.125 56.400 0.009 0.000 0.875 144 E CB 0.091 29.738 29.700 -0.089 0.000 0.859 144 E HN 0.814 nan 8.360 nan 0.000 0.498 145 A N 1.366 124.139 122.820 -0.079 0.000 2.024 145 A HA -0.174 4.145 4.320 -0.000 0.000 0.220 145 A C 2.187 179.652 177.584 -0.199 0.000 1.164 145 A CA 1.216 53.148 52.037 -0.175 0.000 0.643 145 A CB -0.781 18.141 19.000 -0.130 0.000 0.806 145 A HN 0.534 nan 8.150 nan 0.000 0.451 146 C N -4.132 115.108 119.300 -0.100 0.000 2.435 146 C HA 0.584 5.044 4.460 -0.000 0.000 0.326 146 C C -0.146 174.630 174.990 -0.357 0.000 1.328 146 C CA -1.642 57.289 59.018 -0.145 0.000 1.741 146 C CB -2.395 25.237 27.740 -0.181 0.000 1.998 146 C HN 0.454 nan 8.230 nan 0.000 0.585 147 W N -0.110 121.015 121.300 -0.291 0.000 2.819 147 W HA 0.614 5.274 4.660 0.000 0.000 0.337 147 W C -1.073 175.174 176.519 -0.454 0.000 1.077 147 W CA -0.409 56.820 57.345 -0.193 0.000 1.226 147 W CB 1.009 30.374 29.460 -0.158 0.000 1.419 147 W HN 0.204 nan 8.180 nan 0.000 0.502 148 W N 1.478 122.863 121.300 0.142 0.000 2.998 148 W HA 0.539 5.199 4.660 -0.001 0.000 0.335 148 W C -0.222 176.349 176.519 0.086 0.000 1.110 148 W CA -1.098 56.288 57.345 0.067 0.000 1.230 148 W CB 1.430 30.867 29.460 -0.039 0.000 1.405 148 W HN 0.186 nan 8.180 nan 0.000 0.493 149 T N -0.015 114.703 114.554 0.272 0.000 2.875 149 T HA 0.742 5.092 4.350 -0.000 0.000 0.284 149 T C -0.197 174.532 174.700 0.048 0.000 0.995 149 T CA -0.835 61.349 62.100 0.141 0.000 1.060 149 T CB 0.976 69.936 68.868 0.154 0.000 0.967 149 T HN 0.366 nan 8.240 nan 0.000 0.476 150 M N 2.962 122.483 119.600 -0.132 0.000 2.209 150 M HA 0.420 4.900 4.480 -0.000 0.000 0.355 150 M C -0.791 175.345 176.300 -0.273 0.000 1.171 150 M CA -0.491 54.746 55.300 -0.106 0.000 1.069 150 M CB 0.787 33.310 32.600 -0.129 0.000 1.622 150 M HN 0.757 nan 8.290 nan 0.000 0.459 151 H N 1.313 120.584 119.070 0.335 0.000 2.768 151 H HA 0.474 5.030 4.556 -0.000 0.000 0.371 151 H C -2.551 173.003 175.328 0.377 0.000 1.151 151 H CA -1.701 54.564 56.048 0.363 0.000 1.165 151 H CB 1.449 31.371 29.762 0.266 0.000 1.722 151 H HN 0.369 nan 8.280 nan 0.000 0.543 152 P HA 0.040 nan 4.420 nan 0.000 0.268 152 P C -0.016 177.339 177.300 0.091 0.000 1.205 152 P CA 0.074 63.150 63.100 -0.040 0.000 0.771 152 P CB 0.987 32.510 31.700 -0.295 0.000 0.858 153 A N 2.404 125.269 122.820 0.076 0.000 1.930 153 A HA 0.057 4.377 4.320 -0.000 0.000 0.215 153 A C 1.039 178.642 177.584 0.031 0.000 1.176 153 A CA 1.808 53.891 52.037 0.077 0.000 0.632 153 A CB -0.632 18.415 19.000 0.077 0.000 0.819 153 A HN 0.639 nan 8.150 nan 0.000 0.445 154 S N -2.725 112.973 115.700 -0.003 0.000 2.911 154 S HA 0.492 4.961 4.470 -0.000 0.000 0.319 154 S C 0.085 174.661 174.600 -0.041 0.000 1.154 154 S CA -0.690 57.502 58.200 -0.013 0.000 0.857 154 S CB 0.717 63.912 63.200 -0.008 0.000 1.279 154 S HN -0.003 nan 8.310 nan 0.000 0.593 155 K N 0.422 120.803 120.400 -0.032 0.000 2.487 155 K HA 0.177 4.497 4.320 -0.000 0.000 0.192 155 K C 1.465 178.033 176.600 -0.053 0.000 1.027 155 K CA 0.316 56.579 56.287 -0.040 0.000 1.054 155 K CB -0.282 32.205 32.500 -0.021 0.000 0.824 155 K HN 0.446 nan 8.250 nan 0.000 0.510 156 Q N 0.433 120.202 119.800 -0.052 0.000 2.291 156 Q HA -0.055 4.284 4.340 -0.000 0.000 0.206 156 Q C 0.398 176.347 176.000 -0.084 0.000 0.976 156 Q CA 1.082 56.858 55.803 -0.045 0.000 0.875 156 Q CB 0.238 28.963 28.738 -0.022 0.000 0.927 156 Q HN 0.108 nan 8.270 nan 0.000 0.450 157 R N -1.020 119.374 120.500 -0.176 0.000 2.892 157 R HA 0.594 4.933 4.340 -0.000 0.000 0.265 157 R C -0.676 175.444 176.300 -0.301 0.000 1.025 157 R CA -0.561 55.338 56.100 -0.336 0.000 0.982 157 R CB 1.829 31.643 30.300 -0.810 0.000 1.185 157 R HN -0.115 nan 8.270 nan 0.000 0.484 158 S N -0.049 115.486 115.700 -0.275 0.000 2.570 158 S HA 0.257 4.727 4.470 -0.000 0.000 0.270 158 S C -1.352 173.221 174.600 -0.044 0.000 1.149 158 S CA -0.683 57.441 58.200 -0.127 0.000 0.837 158 S CB 1.136 64.302 63.200 -0.057 0.000 1.124 158 S HN 0.361 nan 8.310 nan 0.000 0.465 159 E N 1.240 121.453 120.200 0.023 0.000 2.585 159 E HA 0.257 4.606 4.350 -0.000 0.000 0.252 159 E C 1.161 177.787 176.600 0.042 0.000 0.981 159 E CA 1.522 57.967 56.400 0.075 0.000 0.943 159 E CB 0.315 30.064 29.700 0.083 0.000 0.923 159 E HN 1.130 nan 8.360 nan 0.000 0.486 160 G N 3.648 112.467 108.800 0.032 0.000 2.238 160 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.217 160 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.217 160 G C 0.240 175.126 174.900 -0.023 0.000 0.996 160 G CA -0.057 45.026 45.100 -0.028 0.000 0.632 160 G HN 0.486 nan 8.290 nan 0.000 0.503 161 E N 0.898 121.132 120.200 0.056 0.000 2.342 161 E HA 0.497 4.847 4.350 -0.000 0.000 0.257 161 E C 0.085 176.752 176.600 0.111 0.000 1.150 161 E CA -0.568 55.872 56.400 0.068 0.000 0.926 161 E CB 0.807 30.550 29.700 0.073 0.000 1.074 161 E HN 0.269 nan 8.360 nan 0.000 0.449 162 K N 0.593 121.003 120.400 0.016 0.000 2.295 162 K HA 0.181 4.501 4.320 -0.000 0.000 0.270 162 K C -0.696 175.975 176.600 0.117 0.000 1.011 162 K CA -0.333 55.918 56.287 -0.060 0.000 0.953 162 K CB 0.809 33.090 32.500 -0.365 0.000 0.956 162 K HN 0.168 nan 8.250 nan 0.000 0.477 163 V N 4.227 124.117 119.914 -0.041 0.000 2.385 163 V HA 0.181 4.300 4.120 -0.000 0.000 0.269 163 V C 0.139 176.320 176.094 0.145 0.000 1.043 163 V CA -0.619 61.615 62.300 -0.110 0.000 0.906 163 V CB 0.703 32.267 31.823 -0.432 0.000 0.995 163 V HN 0.615 nan 8.190 nan 0.000 0.467 164 R N 2.969 123.618 120.500 0.250 0.000 2.500 164 R HA 0.483 4.823 4.340 -0.000 0.000 0.275 164 R C -0.485 175.886 176.300 0.119 0.000 1.051 164 R CA -0.541 55.698 56.100 0.232 0.000 1.088 164 R CB 1.006 31.432 30.300 0.209 0.000 1.063 164 R HN 0.514 nan 8.270 nan 0.000 0.511 165 V N 2.788 122.739 119.914 0.063 0.000 2.485 165 V HA 0.259 4.378 4.120 -0.000 0.000 0.287 165 V C 1.399 177.518 176.094 0.040 0.000 1.022 165 V CA 1.729 64.051 62.300 0.038 0.000 1.067 165 V CB 0.565 32.392 31.823 0.005 0.000 0.967 165 V HN 1.004 nan 8.190 nan 0.000 0.479 166 G N 4.156 112.988 108.800 0.053 0.000 2.194 166 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.236 166 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.236 166 G C -0.077 174.869 174.900 0.076 0.000 0.987 166 G CA -0.046 45.086 45.100 0.053 0.000 0.635 166 G HN 0.673 nan 8.290 nan 0.000 0.520 167 D N 1.900 122.366 120.400 0.110 0.000 2.414 167 D HA 0.413 5.053 4.640 -0.000 0.000 0.242 167 D C 0.043 176.436 176.300 0.155 0.000 1.129 167 D CA 0.167 54.261 54.000 0.156 0.000 0.885 167 D CB 0.639 41.592 40.800 0.255 0.000 1.198 167 D HN 0.203 nan 8.370 nan 0.000 0.437 168 D N 1.982 122.470 120.400 0.146 0.000 2.280 168 D HA 0.300 4.940 4.640 -0.000 0.000 0.243 168 D C -0.116 176.307 176.300 0.204 0.000 1.129 168 D CA -0.309 53.774 54.000 0.138 0.000 0.848 168 D CB 0.951 41.801 40.800 0.085 0.000 1.107 168 D HN 0.169 nan 8.370 nan 0.000 0.471 169 L N -0.264 121.106 121.223 0.245 0.000 2.303 169 L HA 0.645 4.985 4.340 -0.000 0.000 0.256 169 L C -0.882 176.190 176.870 0.335 0.000 1.034 169 L CA -1.101 53.927 54.840 0.312 0.000 0.832 169 L CB 1.142 43.390 42.059 0.314 0.000 1.403 169 L HN 0.029 nan 8.230 nan 0.000 0.419 170 I N 1.994 122.788 120.570 0.374 0.000 2.412 170 I HA 0.491 4.661 4.170 -0.000 0.000 0.296 170 I C -0.576 175.808 176.117 0.445 0.000 0.987 170 I CA -0.583 60.979 61.300 0.437 0.000 1.180 170 I CB 1.510 39.789 38.000 0.466 0.000 1.340 170 I HN 0.518 nan 8.210 nan 0.000 0.455 171 L N 6.152 127.632 121.223 0.429 0.000 2.319 171 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 171 L C -0.580 176.577 176.870 0.477 0.000 1.005 171 L CA -0.704 54.343 54.840 0.344 0.000 0.828 171 L CB 1.878 43.944 42.059 0.012 0.000 1.227 171 L HN 0.217 nan 8.230 nan 0.000 0.415 172 V N 1.795 121.972 119.914 0.439 0.000 2.459 172 V HA 0.277 4.397 4.120 -0.000 0.000 0.295 172 V C 0.373 176.551 176.094 0.141 0.000 1.029 172 V CA -0.551 61.873 62.300 0.208 0.000 0.874 172 V CB 1.880 33.734 31.823 0.052 0.000 0.985 172 V HN 0.773 nan 8.190 nan 0.000 0.438 173 S N 3.461 119.106 115.700 -0.091 0.000 2.481 173 S HA 0.167 4.637 4.470 -0.000 0.000 0.276 173 S C 1.090 175.500 174.600 -0.316 0.000 1.247 173 S CA -0.516 57.367 58.200 -0.529 0.000 1.053 173 S CB 1.064 63.890 63.200 -0.624 0.000 0.925 173 S HN 0.482 nan 8.310 nan 0.000 0.491 174 V N 5.449 125.181 119.914 -0.304 0.000 2.343 174 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 174 V C 2.645 178.637 176.094 -0.170 0.000 1.051 174 V CA 2.358 64.560 62.300 -0.164 0.000 1.036 174 V CB -1.120 30.642 31.823 -0.102 0.000 0.654 174 V HN 1.019 nan 8.190 nan 0.000 0.451 175 S N 0.470 116.034 115.700 -0.226 0.000 2.406 175 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 175 S C 1.914 176.414 174.600 -0.167 0.000 1.020 175 S CA 1.291 59.379 58.200 -0.188 0.000 0.965 175 S CB -0.269 62.804 63.200 -0.212 0.000 0.798 175 S HN 0.711 nan 8.310 nan 0.000 0.488 176 S N 0.189 115.781 115.700 -0.180 0.000 2.520 176 S HA 0.290 4.760 4.470 -0.000 0.000 0.219 176 S C 0.487 175.077 174.600 -0.016 0.000 1.028 176 S CA 0.236 58.388 58.200 -0.081 0.000 0.921 176 S CB -0.326 62.838 63.200 -0.060 0.000 0.844 176 S HN 0.462 nan 8.310 nan 0.000 0.495 177 E N 0.277 120.427 120.200 -0.083 0.000 3.286 177 E HA -0.168 4.182 4.350 -0.000 0.000 0.292 177 E C -0.363 176.167 176.600 -0.117 0.000 0.928 177 E CA 0.444 56.791 56.400 -0.088 0.000 0.982 177 E CB -1.051 28.633 29.700 -0.026 0.000 1.500 177 E HN 0.634 nan 8.360 nan 0.000 0.441 178 R N -0.328 120.127 120.500 -0.076 0.000 2.643 178 R HA 0.507 4.847 4.340 -0.000 0.000 0.272 178 R C -0.386 175.909 176.300 -0.010 0.000 0.995 178 R CA -0.583 55.498 56.100 -0.033 0.000 1.032 178 R CB 0.753 31.081 30.300 0.046 0.000 1.126 178 R HN -0.063 nan 8.270 nan 0.000 0.505 179 Y N 0.683 121.108 120.300 0.209 0.000 2.320 179 Y HA 0.195 4.745 4.550 -0.001 0.000 0.324 179 Y C 0.348 176.459 175.900 0.351 0.000 1.190 179 Y CA -0.863 57.410 58.100 0.288 0.000 1.215 179 Y CB 0.580 39.197 38.460 0.262 0.000 1.221 179 Y HN 0.306 nan 8.280 nan 0.000 0.486 180 L N 5.297 126.828 121.223 0.512 0.000 2.530 180 L HA 0.106 4.446 4.340 -0.000 0.000 0.273 180 L C -0.315 176.938 176.870 0.637 0.000 1.141 180 L CA 0.556 55.576 54.840 0.300 0.000 0.905 180 L CB -0.710 41.141 42.059 -0.346 0.000 1.202 180 L HN 0.674 nan 8.230 nan 0.000 0.473 181 H N 5.432 124.761 119.070 0.432 0.000 2.768 181 H HA 0.326 4.882 4.556 -0.000 0.000 0.371 181 H C -1.539 173.968 175.328 0.298 0.000 1.151 181 H CA -1.151 55.123 56.048 0.377 0.000 1.165 181 H CB 1.919 31.833 29.762 0.253 0.000 1.722 181 H HN 0.572 nan 8.280 nan 0.000 0.543 182 L N 4.007 124.995 121.223 -0.391 0.000 2.268 182 L HA 0.272 4.612 4.340 -0.000 0.000 0.289 182 L C -0.348 176.116 176.870 -0.676 0.000 1.064 182 L CA 0.140 54.759 54.840 -0.369 0.000 0.824 182 L CB 0.739 42.594 42.059 -0.341 0.000 1.202 182 L HN 0.478 nan 8.230 nan 0.000 0.433 183 S N 3.491 119.032 115.700 -0.265 0.000 2.475 183 S HA 0.564 5.034 4.470 -0.000 0.000 0.281 183 S C 0.033 174.625 174.600 -0.013 0.000 1.198 183 S CA -0.203 57.978 58.200 -0.032 0.000 1.063 183 S CB 0.463 63.776 63.200 0.187 0.000 0.972 183 S HN 0.881 nan 8.310 nan 0.000 0.486 190 Q N 1.711 121.544 119.800 0.056 0.000 2.668 190 Q HA 0.876 5.216 4.340 -0.000 0.000 0.298 190 Q C -1.433 174.627 176.000 0.100 0.000 1.071 190 Q CA -1.164 54.695 55.803 0.093 0.000 0.789 190 Q CB 3.095 31.892 28.738 0.099 0.000 1.497 190 Q HN 0.299 nan 8.270 nan 0.000 0.460 191 V N 1.579 121.578 119.914 0.141 0.000 2.540 191 V HA 0.497 4.617 4.120 -0.000 0.000 0.302 191 V C -1.071 175.134 176.094 0.185 0.000 1.035 191 V CA -0.529 61.878 62.300 0.177 0.000 0.873 191 V CB 1.473 33.398 31.823 0.170 0.000 0.992 191 V HN 0.893 nan 8.190 nan 0.000 0.428 192 D N 3.254 123.800 120.400 0.244 0.000 2.759 192 D HA 0.703 5.343 4.640 -0.000 0.000 0.321 192 D C -0.786 175.693 176.300 0.298 0.000 1.267 192 D CA -0.665 53.482 54.000 0.245 0.000 0.933 192 D CB 1.932 42.858 40.800 0.210 0.000 1.431 192 D HN 0.720 nan 8.370 nan 0.000 0.504 193 A N -0.004 122.972 122.820 0.260 0.000 2.316 193 A HA 0.653 4.973 4.320 -0.000 0.000 0.324 193 A C -0.144 177.489 177.584 0.081 0.000 1.375 193 A CA -0.184 52.011 52.037 0.265 0.000 0.882 193 A CB -0.075 19.111 19.000 0.310 0.000 1.152 193 A HN 0.824 nan 8.150 nan 0.000 0.512 194 S N 0.910 116.627 115.700 0.030 0.000 2.745 194 S HA 0.733 5.203 4.470 -0.000 0.000 0.306 194 S C 0.053 174.616 174.600 -0.062 0.000 1.137 194 S CA -0.506 57.554 58.200 -0.233 0.000 0.900 194 S CB 0.378 63.367 63.200 -0.353 0.000 1.176 194 S HN 0.324 nan 8.310 nan 0.000 0.520 195 F N 0.673 120.641 119.950 0.031 0.000 2.604 195 F HA 0.330 4.857 4.527 0.000 0.000 0.298 195 F C 1.032 176.885 175.800 0.088 0.000 1.131 195 F CA 0.074 58.148 58.000 0.124 0.000 1.457 195 F CB -0.375 38.651 39.000 0.043 0.000 1.095 195 F HN 0.208 nan 8.300 nan 0.000 0.574 196 M N 0.847 120.467 119.600 0.035 0.000 2.264 196 M HA 0.262 4.742 4.480 -0.000 0.000 0.352 196 M C -0.028 176.218 176.300 -0.090 0.000 1.173 196 M CA -0.121 55.112 55.300 -0.110 0.000 1.075 196 M CB 1.092 33.532 32.600 -0.266 0.000 1.621 196 M HN 0.075 nan 8.290 nan 0.000 0.457 197 Q N 0.806 120.500 119.800 -0.177 0.000 2.212 197 Q HA 0.609 4.949 4.340 -0.000 0.000 0.238 197 Q C -0.574 175.494 176.000 0.112 0.000 0.955 197 Q CA -0.397 55.298 55.803 -0.180 0.000 0.906 197 Q CB 1.378 29.842 28.738 -0.458 0.000 1.215 197 Q HN 0.570 nan 8.270 nan 0.000 0.478 198 T N 0.953 115.605 114.554 0.164 0.000 2.993 198 T HA 0.391 4.741 4.350 -0.000 0.000 0.312 198 T C -0.813 173.896 174.700 0.015 0.000 1.115 198 T CA -0.707 61.411 62.100 0.029 0.000 1.027 198 T CB 0.794 69.639 68.868 -0.039 0.000 1.116 198 T HN 0.327 nan 8.240 nan 0.000 0.464 199 L N 2.478 123.625 121.223 -0.127 0.000 2.350 199 L HA 0.605 4.945 4.340 -0.000 0.000 0.275 199 L C -0.806 175.945 176.870 -0.198 0.000 1.099 199 L CA -0.505 54.320 54.840 -0.025 0.000 0.808 199 L CB 0.690 42.739 42.059 -0.017 0.000 1.149 199 L HN 0.607 nan 8.230 nan 0.000 0.442 200 W N 1.326 122.646 121.300 0.033 0.000 2.902 200 W HA 0.469 5.128 4.660 -0.001 0.000 0.346 200 W C -0.345 176.182 176.519 0.012 0.000 1.139 200 W CA -0.536 56.811 57.345 0.004 0.000 1.139 200 W CB 1.254 30.698 29.460 -0.027 0.000 1.439 200 W HN 0.307 nan 8.180 nan 0.000 0.558 201 N N 1.528 120.380 118.700 0.253 0.000 2.240 201 N HA 0.537 5.277 4.740 -0.000 0.000 0.302 201 N C -1.395 174.193 175.510 0.129 0.000 1.106 201 N CA -0.868 52.272 53.050 0.150 0.000 0.778 201 N CB 2.083 40.625 38.487 0.092 0.000 1.431 201 N HN 0.282 nan 8.380 nan 0.000 0.479 202 M N 1.788 121.436 119.600 0.079 0.000 2.072 202 M HA 0.326 4.806 4.480 -0.000 0.000 0.331 202 M C -0.933 175.393 176.300 0.043 0.000 1.004 202 M CA -0.546 54.780 55.300 0.044 0.000 0.952 202 M CB 0.759 33.363 32.600 0.007 0.000 1.511 202 M HN 0.216 nan 8.290 nan 0.000 0.422 203 N N 4.579 123.306 118.700 0.045 0.000 2.342 203 N HA 0.519 5.259 4.740 -0.000 0.000 0.293 203 N C -2.765 172.763 175.510 0.029 0.000 1.026 203 N CA -1.458 51.613 53.050 0.035 0.000 0.857 203 N CB 1.725 40.233 38.487 0.035 0.000 1.256 203 N HN 0.200 nan 8.380 nan 0.000 0.484 204 P HA 0.148 nan 4.420 nan 0.000 0.271 204 P C 0.338 177.646 177.300 0.012 0.000 1.218 204 P CA -0.251 62.859 63.100 0.016 0.000 0.780 204 P CB 0.721 32.429 31.700 0.014 0.000 0.901 205 I N 0.000 120.574 120.570 0.007 0.000 2.984 205 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 205 I CA 0.000 61.300 61.300 0.000 0.000 1.566 205 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 205 I HN 0.000 nan 8.210 nan 0.000 0.494