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 3im6_1_A DATA FIRST_RESID 12 DATA SEQUENCE QFLRTDDEVV LQCTATIHKE QQKLCLAAEG FGNRLCFLES TSXXXXVPPD DATA SEQUENCE LSICTFVLEQ SLSVRALQEM LANTVEXXXX XXXXXXWXXX XXXXXXXXHR DATA SEQUENCE TLLYGHAILL RHSYSGMYLC CLSTSXXXXX XLAFDVGLQE DTTGEACWWT DATA SEQUENCE IHPASKQRSE GEKVRVGDDL ILVSMSSERY LHLSYGNSSW HVDAAFQQTL DATA SEQUENCE WSVAPI 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.697 176.000 -0.506 0.000 1.003 12 Q CA 0.000 55.578 55.803 -0.375 0.000 1.022 12 Q CB 0.000 28.643 28.738 -0.158 0.000 1.108 13 F N 0.516 120.461 119.950 -0.009 0.000 2.507 13 F HA 0.798 5.325 4.527 -0.000 0.000 0.327 13 F C 0.641 176.425 175.800 -0.027 0.000 1.068 13 F CA -1.397 56.590 58.000 -0.021 0.000 0.965 13 F CB 1.833 40.817 39.000 -0.026 0.000 1.192 13 F HN 0.634 nan 8.300 nan 0.000 0.476 14 L N 3.551 124.862 121.223 0.148 0.000 2.397 14 L HA 0.435 4.775 4.340 -0.000 0.000 0.271 14 L C 0.065 176.974 176.870 0.066 0.000 1.148 14 L CA -0.342 54.538 54.840 0.067 0.000 0.825 14 L CB 0.498 42.567 42.059 0.016 0.000 1.117 14 L HN 0.545 nan 8.230 nan 0.000 0.456 15 R N 0.496 121.025 120.500 0.049 0.000 2.771 15 R HA 0.363 4.703 4.340 -0.000 0.000 0.274 15 R C -0.621 175.700 176.300 0.034 0.000 0.987 15 R CA -0.771 55.353 56.100 0.040 0.000 0.908 15 R CB 1.968 32.297 30.300 0.049 0.000 1.213 15 R HN 0.702 nan 8.270 nan 0.000 0.468 16 T N -0.941 113.634 114.554 0.035 0.000 2.932 16 T HA 0.061 4.411 4.350 -0.000 0.000 0.312 16 T C 0.305 175.027 174.700 0.036 0.000 1.071 16 T CA 0.091 62.216 62.100 0.042 0.000 1.128 16 T CB 0.377 69.275 68.868 0.050 0.000 0.984 16 T HN 0.671 nan 8.240 nan 0.000 0.549 17 D N -0.944 119.479 120.400 0.038 0.000 2.792 17 D HA -0.129 4.511 4.640 -0.000 0.000 0.192 17 D C -0.515 175.801 176.300 0.026 0.000 1.007 17 D CA 1.207 55.225 54.000 0.031 0.000 1.020 17 D CB -1.350 39.465 40.800 0.025 0.000 1.089 17 D HN 0.715 nan 8.370 nan 0.000 0.438 18 D N 1.399 121.816 120.400 0.029 0.000 2.443 18 D HA 0.183 4.823 4.640 -0.000 0.000 0.239 18 D C 0.514 176.830 176.300 0.027 0.000 1.136 18 D CA 0.469 54.484 54.000 0.025 0.000 0.879 18 D CB 0.545 41.361 40.800 0.027 0.000 1.195 18 D HN 0.198 nan 8.370 nan 0.000 0.443 19 E N 1.254 121.466 120.200 0.019 0.000 2.167 19 E HA 0.396 4.746 4.350 -0.000 0.000 0.284 19 E C -0.705 175.913 176.600 0.030 0.000 1.016 19 E CA -0.681 55.730 56.400 0.019 0.000 0.817 19 E CB 0.661 30.359 29.700 -0.003 0.000 1.080 19 E HN 0.266 nan 8.360 nan 0.000 0.397 20 V N 1.134 121.084 119.914 0.060 0.000 3.141 20 V HA 0.706 4.826 4.120 -0.000 0.000 0.312 20 V C -0.650 175.505 176.094 0.101 0.000 1.157 20 V CA -0.920 61.417 62.300 0.060 0.000 1.041 20 V CB 1.853 33.704 31.823 0.046 0.000 1.071 20 V HN 0.376 nan 8.190 nan 0.000 0.441 21 V N 1.823 121.784 119.914 0.079 0.000 2.715 21 V HA 0.594 4.713 4.120 -0.000 0.000 0.310 21 V C -0.605 175.530 176.094 0.068 0.000 1.054 21 V CA -0.559 61.803 62.300 0.104 0.000 0.928 21 V CB 1.581 33.447 31.823 0.072 0.000 1.007 21 V HN 0.766 nan 8.190 nan 0.000 0.437 22 L N 4.030 125.285 121.223 0.054 0.000 2.287 22 L HA 0.558 4.898 4.340 -0.000 0.000 0.287 22 L C -0.030 176.978 176.870 0.229 0.000 1.022 22 L CA 0.347 55.217 54.840 0.049 0.000 0.814 22 L CB 1.404 43.327 42.059 -0.228 0.000 1.217 22 L HN 0.655 nan 8.230 nan 0.000 0.420 23 Q N 2.430 122.397 119.800 0.278 0.000 2.413 23 Q HA 0.761 5.101 4.340 -0.000 0.000 0.276 23 Q C -1.125 174.891 176.000 0.026 0.000 1.099 23 Q CA -0.832 55.065 55.803 0.158 0.000 0.814 23 Q CB 2.952 31.716 28.738 0.044 0.000 1.379 23 Q HN 0.803 nan 8.270 nan 0.000 0.436 24 C N -1.278 117.878 119.300 -0.240 0.000 2.971 24 C HA 0.824 5.284 4.460 -0.000 0.000 0.310 24 C C -0.101 174.637 174.990 -0.419 0.000 1.285 24 C CA -0.672 57.998 59.018 -0.580 0.000 1.593 24 C CB 1.559 28.566 27.740 -1.221 0.000 2.076 24 C HN 0.733 nan 8.230 nan 0.000 0.472 25 T N 1.961 116.260 114.554 -0.425 0.000 2.771 25 T HA 0.715 5.065 4.350 -0.000 0.000 0.281 25 T C -0.048 174.359 174.700 -0.488 0.000 0.982 25 T CA 0.102 61.984 62.100 -0.364 0.000 0.978 25 T CB 1.148 69.858 68.868 -0.264 0.000 0.930 25 T HN 1.273 nan 8.240 nan 0.000 0.447 26 A N 3.130 125.589 122.820 -0.601 0.000 2.330 26 A HA 0.734 5.054 4.320 -0.000 0.000 0.313 26 A C -0.067 177.146 177.584 -0.618 0.000 1.124 26 A CA -0.687 50.755 52.037 -0.992 0.000 0.774 26 A CB 0.968 18.873 19.000 -1.824 0.000 1.198 26 A HN 0.692 nan 8.150 nan 0.000 0.465 27 T N 2.663 116.994 114.554 -0.371 0.000 2.848 27 T HA 0.676 5.025 4.350 -0.000 0.000 0.285 27 T C -0.770 173.953 174.700 0.039 0.000 0.995 27 T CA -0.160 61.870 62.100 -0.117 0.000 0.970 27 T CB 0.991 69.796 68.868 -0.104 0.000 0.976 27 T HN 0.670 nan 8.240 nan 0.000 0.441 28 I N 1.973 122.556 120.570 0.021 0.000 2.775 28 I HA 0.337 4.507 4.170 -0.000 0.000 0.295 28 I C -0.656 175.321 176.117 -0.233 0.000 1.287 28 I CA -0.724 60.442 61.300 -0.224 0.000 1.029 28 I CB 1.351 39.066 38.000 -0.475 0.000 1.282 28 I HN 0.958 nan 8.210 nan 0.000 0.426 29 H N 4.958 124.009 119.070 -0.031 0.000 2.713 29 H HA -0.208 4.347 4.556 -0.000 0.000 0.311 29 H C 0.969 176.294 175.328 -0.004 0.000 1.175 29 H CA 0.950 56.987 56.048 -0.018 0.000 1.143 29 H CB -1.581 28.171 29.762 -0.016 0.000 1.434 29 H HN 0.863 nan 8.280 nan 0.000 0.418 30 K N -3.375 117.053 120.400 0.047 0.000 3.274 30 K HA -0.243 4.077 4.320 -0.000 0.000 0.305 30 K C 0.178 176.792 176.600 0.023 0.000 1.225 30 K CA 2.375 58.677 56.287 0.026 0.000 0.904 30 K CB -2.728 29.791 32.500 0.031 0.000 1.227 30 K HN 1.392 nan 8.250 nan 0.000 0.453 31 E N 0.744 120.965 120.200 0.035 0.000 2.109 31 E HA 0.570 4.920 4.350 -0.000 0.000 0.278 31 E C -0.120 176.478 176.600 -0.003 0.000 0.954 31 E CA 0.001 56.421 56.400 0.034 0.000 0.779 31 E CB 1.047 30.794 29.700 0.077 0.000 1.093 31 E HN 0.720 nan 8.360 nan 0.000 0.401 32 Q N 1.587 121.368 119.800 -0.033 0.000 2.230 32 Q HA 0.481 4.821 4.340 -0.000 0.000 0.253 32 Q C -0.300 175.642 176.000 -0.095 0.000 0.919 32 Q CA -0.472 55.280 55.803 -0.084 0.000 0.908 32 Q CB 0.933 29.619 28.738 -0.086 0.000 1.245 32 Q HN 0.808 nan 8.270 nan 0.000 0.437 33 Q N 1.741 121.442 119.800 -0.165 0.000 2.565 33 Q HA 0.543 4.883 4.340 -0.000 0.000 0.294 33 Q C -1.443 174.430 176.000 -0.212 0.000 1.005 33 Q CA -1.256 54.455 55.803 -0.153 0.000 0.771 33 Q CB 1.494 30.156 28.738 -0.127 0.000 1.486 33 Q HN 0.271 nan 8.270 nan 0.000 0.422 34 K N 1.533 121.840 120.400 -0.155 0.000 2.206 34 K HA 0.593 4.913 4.320 -0.000 0.000 0.264 34 K C -0.928 175.590 176.600 -0.137 0.000 0.967 34 K CA -0.437 55.755 56.287 -0.158 0.000 0.844 34 K CB 1.489 33.929 32.500 -0.101 0.000 1.099 34 K HN 0.591 nan 8.250 nan 0.000 0.441 35 L N 1.132 122.260 121.223 -0.158 0.000 2.354 35 L HA 0.522 4.862 4.340 -0.000 0.000 0.269 35 L C -0.391 176.477 176.870 -0.004 0.000 1.005 35 L CA -1.042 53.748 54.840 -0.084 0.000 0.819 35 L CB 2.157 44.142 42.059 -0.124 0.000 1.311 35 L HN 0.541 nan 8.230 nan 0.000 0.423 36 C N 2.255 121.582 119.300 0.044 0.000 2.411 36 C HA 0.581 5.041 4.460 -0.000 0.000 0.330 36 C C -0.042 175.000 174.990 0.087 0.000 1.224 36 C CA -0.701 58.367 59.018 0.083 0.000 1.770 36 C CB 1.448 29.221 27.740 0.054 0.000 2.297 36 C HN 0.652 nan 8.230 nan 0.000 0.507 37 L N 4.833 126.120 121.223 0.107 0.000 2.367 37 L HA 0.636 4.976 4.340 -0.000 0.000 0.275 37 L C 0.186 177.066 176.870 0.017 0.000 1.129 37 L CA 0.767 55.618 54.840 0.019 0.000 0.839 37 L CB 0.571 42.547 42.059 -0.138 0.000 1.133 37 L HN 0.849 nan 8.230 nan 0.000 0.453 38 A N 4.107 126.783 122.820 -0.241 0.000 2.532 38 A HA 1.024 5.344 4.320 -0.000 0.000 0.290 38 A C -1.280 175.917 177.584 -0.646 0.000 1.143 38 A CA -0.110 51.673 52.037 -0.424 0.000 0.728 38 A CB 1.605 20.128 19.000 -0.795 0.000 1.317 38 A HN 1.311 nan 8.150 nan 0.000 0.414 39 A N 0.160 122.747 122.820 -0.389 0.000 2.612 39 A HA 0.724 5.044 4.320 -0.000 0.000 0.293 39 A C -1.151 176.503 177.584 0.118 0.000 1.075 39 A CA -0.544 51.364 52.037 -0.215 0.000 0.680 39 A CB 1.071 19.796 19.000 -0.458 0.000 1.279 39 A HN 0.664 nan 8.150 nan 0.000 0.411 40 E N 0.030 120.402 120.200 0.286 0.000 2.254 40 E HA 0.441 4.791 4.350 -0.000 0.000 0.261 40 E C 1.294 178.064 176.600 0.282 0.000 1.051 40 E CA 0.144 56.749 56.400 0.342 0.000 0.902 40 E CB 1.458 31.330 29.700 0.286 0.000 1.168 40 E HN 0.810 nan 8.360 nan 0.000 0.423 41 G N 0.032 109.041 108.800 0.349 0.000 2.408 41 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.217 41 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.217 41 G C 0.539 175.450 174.900 0.018 0.000 1.150 41 G CA 1.258 46.388 45.100 0.051 0.000 0.776 41 G HN 0.373 nan 8.290 nan 0.000 0.542 42 F N -1.734 118.256 119.950 0.066 0.000 2.691 42 F HA 0.707 5.234 4.527 -0.000 0.000 0.334 42 F C 1.252 177.085 175.800 0.054 0.000 1.107 42 F CA -0.699 57.325 58.000 0.040 0.000 0.991 42 F CB 0.581 39.597 39.000 0.027 0.000 1.400 42 F HN 1.110 nan 8.300 nan 0.000 0.503 43 G N 0.183 109.005 108.800 0.038 0.000 2.527 43 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.262 43 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.262 43 G C 0.050 174.973 174.900 0.040 0.000 1.153 43 G CA 0.065 45.187 45.100 0.036 0.000 0.954 43 G HN 1.754 nan 8.290 nan 0.000 0.552 44 N N 1.647 120.374 118.700 0.045 0.000 2.497 44 N HA 0.184 4.924 4.740 -0.000 0.000 0.268 44 N C 1.295 176.848 175.510 0.072 0.000 1.171 44 N CA -0.227 52.853 53.050 0.051 0.000 0.948 44 N CB 0.440 38.956 38.487 0.047 0.000 1.069 44 N HN 0.498 nan 8.380 nan 0.000 0.460 45 R N 2.826 123.364 120.500 0.063 0.000 2.320 45 R HA 0.211 4.551 4.340 -0.000 0.000 0.211 45 R C 0.052 176.400 176.300 0.080 0.000 0.931 45 R CA -0.108 56.028 56.100 0.059 0.000 1.071 45 R CB -0.043 30.282 30.300 0.043 0.000 1.025 45 R HN 0.514 nan 8.270 nan 0.000 0.495 46 L N 0.726 122.017 121.223 0.112 0.000 2.397 46 L HA 0.151 4.491 4.340 -0.000 0.000 0.271 46 L C 0.562 177.553 176.870 0.202 0.000 1.148 46 L CA -0.474 54.451 54.840 0.142 0.000 0.825 46 L CB 0.798 42.944 42.059 0.145 0.000 1.117 46 L HN -0.012 nan 8.230 nan 0.000 0.456 47 C N 2.437 121.832 119.300 0.159 0.000 2.580 47 C HA 0.512 4.972 4.460 -0.000 0.000 0.371 47 C C 0.208 175.365 174.990 0.279 0.000 1.308 47 C CA -0.503 58.589 59.018 0.122 0.000 2.428 47 C CB -0.127 27.629 27.740 0.026 0.000 2.529 47 C HN 0.669 nan 8.230 nan 0.000 0.657 48 F N -0.893 119.127 119.950 0.118 0.000 2.869 48 F HA 0.854 5.381 4.527 -0.000 0.000 0.325 48 F C -1.475 174.408 175.800 0.139 0.000 1.184 48 F CA -1.462 56.623 58.000 0.142 0.000 0.951 48 F CB 0.731 39.806 39.000 0.124 0.000 1.421 48 F HN 0.214 nan 8.300 nan 0.000 0.501 49 L N 1.141 122.576 121.223 0.353 0.000 2.365 49 L HA 0.533 4.873 4.340 -0.000 0.000 0.273 49 L C -0.996 176.026 176.870 0.253 0.000 1.000 49 L CA -0.663 54.297 54.840 0.199 0.000 0.819 49 L CB 2.184 44.360 42.059 0.194 0.000 1.284 49 L HN 0.663 nan 8.230 nan 0.000 0.418 50 E N 1.378 121.670 120.200 0.154 0.000 2.191 50 E HA 0.385 4.735 4.350 -0.000 0.000 0.274 50 E C -0.938 175.714 176.600 0.086 0.000 0.948 50 E CA -0.667 55.827 56.400 0.158 0.000 0.802 50 E CB 2.088 31.872 29.700 0.138 0.000 1.137 50 E HN 0.446 nan 8.360 nan 0.000 0.397 51 S N 1.683 117.430 115.700 0.077 0.000 2.549 51 S HA 0.149 4.619 4.470 -0.000 0.000 0.279 51 S C 0.238 174.852 174.600 0.023 0.000 1.321 51 S CA -0.539 57.681 58.200 0.033 0.000 1.054 51 S CB 0.641 63.867 63.200 0.044 0.000 0.899 51 S HN 0.579 nan 8.310 nan 0.000 0.497 52 T N 0.234 114.787 114.554 -0.001 0.000 2.934 52 T HA 0.831 5.180 4.350 -0.000 0.000 0.283 52 T C -0.075 174.623 174.700 -0.003 0.000 1.005 52 T CA -0.516 61.584 62.100 0.000 0.000 1.041 52 T CB 0.905 69.767 68.868 -0.010 0.000 1.042 52 T HN 0.608 nan 8.240 nan 0.000 0.505 59 P HA 0.481 nan 4.420 nan 0.000 0.278 59 P C -2.107 175.205 177.300 0.021 0.000 1.258 59 P CA -1.362 61.751 63.100 0.021 0.000 0.811 59 P CB 1.019 32.735 31.700 0.027 0.000 1.063 60 P HA -0.147 nan 4.420 nan 0.000 0.216 60 P C 0.277 177.591 177.300 0.023 0.000 1.150 60 P CA 1.826 64.945 63.100 0.031 0.000 0.843 60 P CB 0.121 31.849 31.700 0.047 0.000 0.787 61 D N -0.912 119.507 120.400 0.032 0.000 2.378 61 D HA 0.091 4.731 4.640 -0.000 0.000 0.265 61 D C 0.695 176.989 176.300 -0.010 0.000 1.229 61 D CA -0.529 53.477 54.000 0.009 0.000 0.914 61 D CB 0.546 41.364 40.800 0.030 0.000 1.140 61 D HN -0.214 nan 8.370 nan 0.000 0.516 62 L N 3.262 124.468 121.223 -0.027 0.000 2.201 62 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 62 L C 1.944 178.770 176.870 -0.073 0.000 1.105 62 L CA 2.093 56.912 54.840 -0.036 0.000 0.775 62 L CB -0.429 41.612 42.059 -0.030 0.000 0.913 62 L HN 0.347 nan 8.230 nan 0.000 0.440 63 S N 0.161 115.794 115.700 -0.111 0.000 2.442 63 S HA -0.167 4.302 4.470 -0.000 0.000 0.236 63 S C 1.783 176.251 174.600 -0.220 0.000 1.007 63 S CA 1.202 59.295 58.200 -0.178 0.000 0.965 63 S CB -1.058 61.995 63.200 -0.244 0.000 0.773 63 S HN 0.710 nan 8.310 nan 0.000 0.504 64 I N -2.400 118.080 120.570 -0.149 0.000 3.883 64 I HA 0.371 4.541 4.170 -0.000 0.000 0.326 64 I C 1.000 177.108 176.117 -0.014 0.000 1.283 64 I CA -0.322 60.941 61.300 -0.061 0.000 1.161 64 I CB -0.342 37.694 38.000 0.059 0.000 1.012 64 I HN 0.183 nan 8.210 nan 0.000 0.421 65 C N 0.450 119.711 119.300 -0.065 0.000 2.906 65 C HA 0.234 4.694 4.460 -0.000 0.000 0.274 65 C C 1.220 176.209 174.990 -0.001 0.000 1.257 65 C CA -0.001 59.024 59.018 0.011 0.000 1.695 65 C CB -1.012 26.750 27.740 0.037 0.000 1.958 65 C HN 0.402 nan 8.230 nan 0.000 0.619 66 T N 1.923 116.370 114.554 -0.179 0.000 2.817 66 T HA 0.473 4.823 4.350 -0.000 0.000 0.293 66 T C -0.629 173.872 174.700 -0.332 0.000 0.964 66 T CA 0.619 62.633 62.100 -0.144 0.000 1.085 66 T CB 0.321 69.094 68.868 -0.160 0.000 0.921 66 T HN 0.174 nan 8.240 nan 0.000 0.502 67 F N 1.385 121.301 119.950 -0.057 0.000 2.561 67 F HA 0.632 5.159 4.527 -0.000 0.000 0.321 67 F C -0.052 175.715 175.800 -0.056 0.000 1.065 67 F CA -1.118 56.849 58.000 -0.055 0.000 0.934 67 F CB 1.655 40.622 39.000 -0.055 0.000 1.215 67 F HN 0.160 nan 8.300 nan 0.000 0.471 68 V N 3.143 123.136 119.914 0.132 0.000 2.513 68 V HA 0.311 4.431 4.120 -0.000 0.000 0.299 68 V C -0.149 176.001 176.094 0.094 0.000 1.035 68 V CA -0.936 61.407 62.300 0.073 0.000 0.889 68 V CB 1.893 33.729 31.823 0.021 0.000 0.988 68 V HN 0.499 nan 8.190 nan 0.000 0.440 69 L N 3.977 125.241 121.223 0.068 0.000 2.462 69 L HA 0.239 4.579 4.340 -0.000 0.000 0.283 69 L C 1.463 178.373 176.870 0.066 0.000 1.166 69 L CA 0.299 55.175 54.840 0.059 0.000 0.964 69 L CB 0.087 42.171 42.059 0.042 0.000 1.294 69 L HN 0.827 nan 8.230 nan 0.000 0.449 70 E N 2.015 122.264 120.200 0.081 0.000 2.122 70 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 70 E C 0.124 176.770 176.600 0.077 0.000 0.977 70 E CA 0.703 57.157 56.400 0.090 0.000 0.820 70 E CB 0.589 30.386 29.700 0.162 0.000 0.770 70 E HN 0.539 nan 8.360 nan 0.000 0.462 71 Q N -0.336 119.508 119.800 0.073 0.000 2.416 71 Q HA 0.347 4.687 4.340 -0.000 0.000 0.281 71 Q C -1.560 174.557 176.000 0.195 0.000 1.067 71 Q CA -0.505 55.381 55.803 0.139 0.000 0.809 71 Q CB 2.115 30.994 28.738 0.235 0.000 1.418 71 Q HN -0.018 nan 8.270 nan 0.000 0.411 72 S N 2.070 117.897 115.700 0.211 0.000 2.779 72 S HA 0.718 5.188 4.470 -0.000 0.000 0.293 72 S C -1.292 173.447 174.600 0.232 0.000 1.150 72 S CA -0.392 57.957 58.200 0.249 0.000 1.057 72 S CB 0.244 63.560 63.200 0.193 0.000 1.021 72 S HN 0.458 nan 8.310 nan 0.000 0.485 73 L N 3.342 124.648 121.223 0.140 0.000 2.354 73 L HA 0.617 4.957 4.340 -0.000 0.000 0.264 73 L C 0.540 177.091 176.870 -0.531 0.000 1.008 73 L CA -1.037 53.719 54.840 -0.140 0.000 0.819 73 L CB 2.311 44.268 42.059 -0.170 0.000 1.339 73 L HN 0.745 nan 8.230 nan 0.000 0.420 74 S N 0.304 115.534 115.700 -0.783 0.000 2.579 74 S HA 0.126 4.596 4.470 -0.000 0.000 0.275 74 S C 1.059 175.452 174.600 -0.346 0.000 1.345 74 S CA -0.762 56.991 58.200 -0.745 0.000 1.031 74 S CB 1.344 64.292 63.200 -0.422 0.000 0.892 74 S HN 0.355 nan 8.310 nan 0.000 0.529 75 V N 2.678 122.467 119.914 -0.208 0.000 2.332 75 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 75 V C 2.902 178.915 176.094 -0.136 0.000 1.055 75 V CA 2.295 64.515 62.300 -0.134 0.000 1.038 75 V CB -1.098 30.696 31.823 -0.048 0.000 0.651 75 V HN 0.980 nan 8.190 nan 0.000 0.450 76 R N 0.174 120.606 120.500 -0.113 0.000 2.081 76 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 76 R C 2.293 178.523 176.300 -0.117 0.000 1.131 76 R CA 1.739 57.784 56.100 -0.093 0.000 0.960 76 R CB -0.402 29.859 30.300 -0.064 0.000 0.856 76 R HN 0.490 nan 8.270 nan 0.000 0.436 77 A N 1.297 124.026 122.820 -0.152 0.000 1.877 77 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 77 A C 2.071 179.538 177.584 -0.195 0.000 1.186 77 A CA 1.265 53.205 52.037 -0.161 0.000 0.620 77 A CB -0.670 18.224 19.000 -0.176 0.000 0.822 77 A HN 0.385 nan 8.150 nan 0.000 0.443 78 L N -0.067 120.996 121.223 -0.267 0.000 2.012 78 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 78 L C 2.475 179.214 176.870 -0.218 0.000 1.073 78 L CA 2.468 57.097 54.840 -0.352 0.000 0.748 78 L CB -0.704 41.026 42.059 -0.547 0.000 0.891 78 L HN 0.521 nan 8.230 nan 0.000 0.431 79 Q N -0.928 118.769 119.800 -0.171 0.000 2.167 79 Q HA -0.234 4.105 4.340 -0.000 0.000 0.202 79 Q C 2.131 178.087 176.000 -0.073 0.000 0.970 79 Q CA 1.543 57.277 55.803 -0.115 0.000 0.855 79 Q CB -0.137 28.544 28.738 -0.095 0.000 0.911 79 Q HN 0.687 nan 8.270 nan 0.000 0.438 80 E N 0.835 120.989 120.200 -0.077 0.000 2.051 80 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 80 E C 1.969 178.553 176.600 -0.026 0.000 0.991 80 E CA 0.976 57.345 56.400 -0.051 0.000 0.799 80 E CB 0.021 29.684 29.700 -0.061 0.000 0.748 80 E HN 0.301 nan 8.360 nan 0.000 0.449 81 M N 0.357 119.936 119.600 -0.034 0.000 2.073 81 M HA -0.225 4.255 4.480 -0.000 0.000 0.258 81 M C 2.440 178.871 176.300 0.219 0.000 1.070 81 M CA 1.576 56.898 55.300 0.037 0.000 1.103 81 M CB -0.338 32.195 32.600 -0.112 0.000 1.321 81 M HN 0.199 nan 8.290 nan 0.000 0.405 82 L N -0.366 120.972 121.223 0.192 0.000 2.056 82 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 82 L C 2.839 179.719 176.870 0.016 0.000 1.078 82 L CA 1.079 55.978 54.840 0.098 0.000 0.749 82 L CB -0.864 41.162 42.059 -0.056 0.000 0.901 82 L HN 0.328 nan 8.230 nan 0.000 0.433 83 A N 0.121 122.938 122.820 -0.004 0.000 1.978 83 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 83 A C 1.922 179.505 177.584 -0.001 0.000 1.170 83 A CA 1.901 53.928 52.037 -0.017 0.000 0.636 83 A CB -0.553 18.433 19.000 -0.023 0.000 0.810 83 A HN 0.440 nan 8.150 nan 0.000 0.448 84 N N -0.357 118.356 118.700 0.022 0.000 2.512 84 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 84 N C 1.597 177.131 175.510 0.040 0.000 1.073 84 N CA 1.590 54.656 53.050 0.027 0.000 0.911 84 N CB -0.352 38.155 38.487 0.033 0.000 0.964 84 N HN 0.737 nan 8.380 nan 0.000 0.447 85 T N -3.214 111.369 114.554 0.048 0.000 3.065 85 T HA 0.160 4.510 4.350 -0.000 0.000 0.252 85 T C 0.697 175.394 174.700 -0.006 0.000 1.099 85 T CA -0.115 62.006 62.100 0.035 0.000 1.063 85 T CB -0.062 68.823 68.868 0.028 0.000 0.948 85 T HN -0.243 nan 8.240 nan 0.000 0.506 86 V N 2.088 121.992 119.914 -0.017 0.000 2.461 86 V HA 0.724 4.844 4.120 -0.000 0.000 0.275 86 V C 0.450 176.533 176.094 -0.020 0.000 1.047 86 V CA -0.108 62.175 62.300 -0.030 0.000 0.955 86 V CB 0.277 32.079 31.823 -0.036 0.000 0.988 86 V HN 0.759 nan 8.190 nan 0.000 0.471 111 R N 1.003 121.513 120.500 0.017 0.000 2.438 111 R HA 0.648 4.987 4.340 -0.000 0.000 0.287 111 R C 0.569 176.865 176.300 -0.007 0.000 1.077 111 R CA 0.279 56.382 56.100 0.005 0.000 1.034 111 R CB -0.401 29.909 30.300 0.016 0.000 0.993 111 R HN 0.797 nan 8.270 nan 0.000 0.459 112 T N 3.556 118.083 114.554 -0.045 0.000 2.888 112 T HA 0.247 4.597 4.350 -0.000 0.000 0.301 112 T C 0.387 175.027 174.700 -0.101 0.000 1.001 112 T CA -0.103 61.953 62.100 -0.074 0.000 1.147 112 T CB 0.248 69.004 68.868 -0.188 0.000 0.931 112 T HN 0.395 nan 8.240 nan 0.000 0.541 113 L N 4.037 125.210 121.223 -0.084 0.000 2.453 113 L HA 0.276 4.616 4.340 -0.000 0.000 0.272 113 L C 0.090 176.808 176.870 -0.253 0.000 1.182 113 L CA 0.584 55.346 54.840 -0.131 0.000 0.858 113 L CB 0.110 42.103 42.059 -0.110 0.000 1.120 113 L HN 0.482 nan 8.230 nan 0.000 0.474 114 L N 3.444 124.443 121.223 -0.373 0.000 2.346 114 L HA 0.400 4.739 4.340 -0.000 0.000 0.276 114 L C -0.747 175.935 176.870 -0.314 0.000 1.006 114 L CA -1.078 53.517 54.840 -0.408 0.000 0.817 114 L CB 1.245 42.913 42.059 -0.650 0.000 1.272 114 L HN 0.332 nan 8.230 nan 0.000 0.421 115 Y N 1.584 121.828 120.300 -0.094 0.000 2.810 115 Y HA 0.180 4.730 4.550 -0.000 0.000 0.332 115 Y C 1.436 177.322 175.900 -0.023 0.000 1.243 115 Y CA 1.733 59.806 58.100 -0.045 0.000 1.537 115 Y CB 0.322 38.785 38.460 0.004 0.000 1.265 115 Y HN 0.865 nan 8.280 nan 0.000 0.572 116 G N 0.834 109.693 108.800 0.098 0.000 2.213 116 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.236 116 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.236 116 G C -0.037 174.964 174.900 0.167 0.000 0.991 116 G CA -0.202 44.944 45.100 0.076 0.000 0.629 116 G HN 0.686 nan 8.290 nan 0.000 0.517 117 H N 1.005 120.066 119.070 -0.015 0.000 2.607 117 H HA 0.673 5.229 4.556 -0.000 0.000 0.367 117 H C 0.815 176.176 175.328 0.055 0.000 1.181 117 H CA 0.593 56.652 56.048 0.018 0.000 1.402 117 H CB 1.204 30.976 29.762 0.016 0.000 1.474 117 H HN 0.609 nan 8.280 nan 0.000 0.596 118 A N 3.045 125.965 122.820 0.166 0.000 2.290 118 A HA 0.554 4.874 4.320 -0.000 0.000 0.310 118 A C -0.080 177.768 177.584 0.439 0.000 1.202 118 A CA -0.591 51.614 52.037 0.280 0.000 0.837 118 A CB -0.227 18.893 19.000 0.199 0.000 1.139 118 A HN 0.702 nan 8.150 nan 0.000 0.509 119 I N -0.140 120.686 120.570 0.427 0.000 2.846 119 I HA 0.808 4.978 4.170 -0.000 0.000 0.307 119 I C -1.177 175.012 176.117 0.121 0.000 1.053 119 I CA -1.223 60.255 61.300 0.297 0.000 1.050 119 I CB 1.932 40.033 38.000 0.168 0.000 1.239 119 I HN 0.480 nan 8.210 nan 0.000 0.439 120 L N 5.180 126.323 121.223 -0.134 0.000 2.313 120 L HA 0.603 4.943 4.340 -0.000 0.000 0.283 120 L C -1.384 175.481 176.870 -0.009 0.000 1.013 120 L CA -0.305 54.327 54.840 -0.348 0.000 0.816 120 L CB 1.482 43.052 42.059 -0.816 0.000 1.236 120 L HN 0.618 nan 8.230 nan 0.000 0.419 121 L N 5.613 126.904 121.223 0.112 0.000 2.316 121 L HA 0.559 4.899 4.340 -0.000 0.000 0.280 121 L C -0.148 176.896 176.870 0.290 0.000 1.006 121 L CA -0.472 54.458 54.840 0.150 0.000 0.836 121 L CB 1.434 43.462 42.059 -0.053 0.000 1.221 121 L HN 0.603 nan 8.230 nan 0.000 0.418 122 R N 2.606 123.211 120.500 0.175 0.000 2.297 122 R HA 0.212 4.552 4.340 -0.000 0.000 0.308 122 R C -0.264 176.011 176.300 -0.042 0.000 1.029 122 R CA -0.558 55.439 56.100 -0.172 0.000 0.929 122 R CB 0.686 30.810 30.300 -0.293 0.000 1.046 122 R HN 0.589 nan 8.270 nan 0.000 0.461 123 H N 3.119 122.002 119.070 -0.311 0.000 2.819 123 H HA 0.028 4.584 4.556 -0.000 0.000 0.303 123 H C 0.264 175.337 175.328 -0.424 0.000 1.058 123 H CA 0.122 55.781 56.048 -0.647 0.000 1.471 123 H CB 1.276 30.732 29.762 -0.510 0.000 1.480 123 H HN 0.723 nan 8.280 nan 0.000 0.517 124 S N 4.300 119.618 115.700 -0.636 0.000 2.370 124 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 124 S C 1.574 175.973 174.600 -0.335 0.000 1.033 124 S CA 1.248 59.214 58.200 -0.391 0.000 1.011 124 S CB -0.322 62.694 63.200 -0.307 0.000 0.852 124 S HN 0.731 nan 8.310 nan 0.000 0.457 125 Y N 2.270 122.157 120.300 -0.688 0.000 2.220 125 Y HA -0.044 4.506 4.550 -0.000 0.000 0.291 125 Y C 2.586 178.354 175.900 -0.221 0.000 1.129 125 Y CA 1.315 59.170 58.100 -0.408 0.000 1.161 125 Y CB -0.609 37.606 38.460 -0.409 0.000 0.997 125 Y HN 0.342 nan 8.280 nan 0.000 0.522 126 S N -1.698 113.803 115.700 -0.332 0.000 2.502 126 S HA 0.282 4.752 4.470 -0.000 0.000 0.215 126 S C 1.804 176.287 174.600 -0.195 0.000 1.009 126 S CA 0.435 58.478 58.200 -0.261 0.000 0.908 126 S CB -0.138 63.064 63.200 0.003 0.000 0.801 126 S HN 0.783 nan 8.310 nan 0.000 0.505 127 G N 1.315 109.993 108.800 -0.203 0.000 2.162 127 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 127 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 127 G C 0.078 174.799 174.900 -0.298 0.000 0.976 127 G CA 0.795 45.760 45.100 -0.225 0.000 0.655 127 G HN 0.525 nan 8.290 nan 0.000 0.533 128 M N -1.219 118.244 119.600 -0.227 0.000 2.363 128 M HA 0.672 5.152 4.480 -0.000 0.000 0.280 128 M C 0.036 176.102 176.300 -0.390 0.000 1.182 128 M CA -0.627 54.555 55.300 -0.197 0.000 0.974 128 M CB 0.840 33.426 32.600 -0.023 0.000 1.452 128 M HN 0.058 nan 8.290 nan 0.000 0.507 129 Y N 0.247 120.590 120.300 0.073 0.000 2.446 129 Y HA 0.428 4.978 4.550 -0.000 0.000 0.345 129 Y C -0.523 175.459 175.900 0.135 0.000 0.984 129 Y CA -0.994 57.163 58.100 0.096 0.000 1.058 129 Y CB 1.303 39.773 38.460 0.017 0.000 1.220 129 Y HN 0.403 nan 8.280 nan 0.000 0.455 130 L N 5.036 126.450 121.223 0.319 0.000 2.513 130 L HA 0.301 4.641 4.340 -0.000 0.000 0.272 130 L C -0.169 176.955 176.870 0.424 0.000 1.187 130 L CA -0.004 54.986 54.840 0.250 0.000 0.895 130 L CB -0.665 41.357 42.059 -0.061 0.000 1.147 130 L HN 0.850 nan 8.230 nan 0.000 0.483 131 C N 2.832 122.355 119.300 0.371 0.000 3.080 131 C HA 0.623 5.083 4.460 -0.000 0.000 0.307 131 C C -0.018 175.167 174.990 0.325 0.000 1.311 131 C CA -1.554 57.647 59.018 0.305 0.000 1.533 131 C CB 0.807 28.621 27.740 0.124 0.000 1.970 131 C HN 1.015 nan 8.230 nan 0.000 0.467 132 C N 2.939 122.284 119.300 0.075 0.000 2.285 132 C HA 0.685 5.145 4.460 -0.000 0.000 0.335 132 C C 0.219 175.178 174.990 -0.052 0.000 1.267 132 C CA -0.299 58.741 59.018 0.037 0.000 1.762 132 C CB -1.726 25.901 27.740 -0.189 0.000 2.365 132 C HN 0.838 nan 8.230 nan 0.000 0.527 133 L N 5.132 126.351 121.223 -0.005 0.000 2.469 133 L HA 0.393 4.733 4.340 -0.000 0.000 0.253 133 L C 1.637 178.354 176.870 -0.256 0.000 1.143 133 L CA -0.113 54.682 54.840 -0.075 0.000 0.804 133 L CB 1.006 43.072 42.059 0.012 0.000 1.214 133 L HN 0.828 nan 8.230 nan 0.000 0.476 134 S N -2.071 113.479 115.700 -0.251 0.000 2.478 134 S HA -0.013 4.456 4.470 -0.000 0.000 0.222 134 S C 0.834 175.328 174.600 -0.176 0.000 1.008 134 S CA 0.239 58.206 58.200 -0.389 0.000 0.928 134 S CB -0.394 62.671 63.200 -0.225 0.000 0.781 134 S HN 0.795 nan 8.310 nan 0.000 0.518 135 T N 0.052 114.604 114.554 -0.003 0.000 2.899 135 T HA 0.629 4.979 4.350 -0.000 0.000 0.284 135 T C 0.153 174.992 174.700 0.231 0.000 1.004 135 T CA -0.580 61.584 62.100 0.107 0.000 1.043 135 T CB 1.415 70.321 68.868 0.064 0.000 1.013 135 T HN 0.112 nan 8.240 nan 0.000 0.518 144 A N -0.015 122.647 122.820 -0.264 0.000 2.304 144 A HA 0.825 5.145 4.320 -0.000 0.000 0.301 144 A C -0.443 176.974 177.584 -0.278 0.000 1.132 144 A CA -0.438 51.418 52.037 -0.302 0.000 0.819 144 A CB 0.199 19.160 19.000 -0.065 0.000 1.094 144 A HN 0.743 nan 8.150 nan 0.000 0.492 145 F N 0.638 120.576 119.950 -0.020 0.000 2.378 145 F HA 0.300 4.827 4.527 -0.000 0.000 0.325 145 F C 0.776 176.611 175.800 0.059 0.000 1.097 145 F CA -0.688 57.317 58.000 0.009 0.000 1.079 145 F CB 0.705 39.699 39.000 -0.010 0.000 1.240 145 F HN 0.506 nan 8.300 nan 0.000 0.519 146 D N 0.515 121.087 120.400 0.286 0.000 2.357 146 D HA 0.308 4.947 4.640 -0.000 0.000 0.242 146 D C -0.621 175.803 176.300 0.208 0.000 1.153 146 D CA 0.215 54.334 54.000 0.198 0.000 0.918 146 D CB 1.520 42.405 40.800 0.143 0.000 1.181 146 D HN 0.050 nan 8.370 nan 0.000 0.435 147 V N 0.747 120.777 119.914 0.193 0.000 2.540 147 V HA 0.760 4.880 4.120 -0.000 0.000 0.302 147 V C 0.749 176.929 176.094 0.143 0.000 1.035 147 V CA -0.295 62.124 62.300 0.198 0.000 0.873 147 V CB 1.608 33.544 31.823 0.189 0.000 0.992 147 V HN 0.735 nan 8.190 nan 0.000 0.428 148 G N 3.794 112.676 108.800 0.136 0.000 2.753 148 G HA2 0.680 4.640 3.960 -0.000 0.000 0.303 148 G HA3 0.680 4.640 3.960 -0.000 0.000 0.303 148 G C -1.833 173.124 174.900 0.095 0.000 1.242 148 G CA -0.728 44.431 45.100 0.098 0.000 0.810 148 G HN 0.537 nan 8.290 nan 0.000 0.515 149 L N 0.687 121.948 121.223 0.064 0.000 2.346 149 L HA 0.680 5.019 4.340 -0.000 0.000 0.274 149 L C -0.134 176.780 176.870 0.073 0.000 1.007 149 L CA -0.770 54.108 54.840 0.064 0.000 0.818 149 L CB 2.106 44.157 42.059 -0.014 0.000 1.284 149 L HN 0.869 nan 8.230 nan 0.000 0.424 150 Q N 0.400 120.267 119.800 0.113 0.000 2.501 150 Q HA 0.409 4.749 4.340 -0.000 0.000 0.288 150 Q C -0.572 175.532 176.000 0.173 0.000 1.051 150 Q CA -0.856 55.010 55.803 0.106 0.000 0.788 150 Q CB 2.257 31.039 28.738 0.073 0.000 1.469 150 Q HN 0.550 nan 8.270 nan 0.000 0.416 151 E N 0.271 120.549 120.200 0.130 0.000 2.122 151 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 151 E C -0.322 176.380 176.600 0.171 0.000 0.977 151 E CA 0.644 57.150 56.400 0.176 0.000 0.820 151 E CB 0.316 30.072 29.700 0.094 0.000 0.770 151 E HN 0.501 nan 8.360 nan 0.000 0.462 152 D N 0.615 121.054 120.400 0.064 0.000 2.295 152 D HA 0.003 4.643 4.640 -0.000 0.000 0.248 152 D C 0.393 176.644 176.300 -0.082 0.000 1.154 152 D CA 0.101 54.092 54.000 -0.016 0.000 0.857 152 D CB 1.353 42.126 40.800 -0.045 0.000 1.117 152 D HN -0.002 nan 8.370 nan 0.000 0.468 153 T N -0.766 113.711 114.554 -0.129 0.000 3.145 153 T HA 0.049 4.399 4.350 -0.000 0.000 0.255 153 T C 0.794 175.472 174.700 -0.036 0.000 1.039 153 T CA -0.340 61.696 62.100 -0.107 0.000 0.928 153 T CB -0.423 68.320 68.868 -0.209 0.000 1.029 153 T HN 0.328 nan 8.240 nan 0.000 0.554 154 T N -0.442 113.850 114.554 -0.437 0.000 3.364 154 T HA 0.641 4.991 4.350 -0.000 0.000 0.323 154 T C 0.447 174.777 174.700 -0.616 0.000 1.323 154 T CA -0.169 61.260 62.100 -1.117 0.000 1.073 154 T CB -0.158 68.095 68.868 -1.025 0.000 1.150 154 T HN 0.729 nan 8.240 nan 0.000 0.727 155 G N 1.688 110.254 108.800 -0.389 0.000 2.321 155 G HA2 0.239 4.198 3.960 -0.000 0.000 0.298 155 G HA3 0.239 4.198 3.960 -0.000 0.000 0.298 155 G C -0.296 174.593 174.900 -0.019 0.000 1.385 155 G CA -0.802 44.168 45.100 -0.217 0.000 0.856 155 G HN 0.255 nan 8.290 nan 0.000 0.584 156 E N -0.369 119.808 120.200 -0.039 0.000 2.442 156 E HA 0.151 4.501 4.350 -0.000 0.000 0.195 156 E C 2.400 179.018 176.600 0.030 0.000 1.030 156 E CA 0.652 57.071 56.400 0.030 0.000 0.869 156 E CB 0.327 29.981 29.700 -0.077 0.000 0.857 156 E HN 0.550 nan 8.360 nan 0.000 0.505 157 A N 0.929 123.721 122.820 -0.047 0.000 2.067 157 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 157 A C 2.270 179.742 177.584 -0.187 0.000 1.158 157 A CA 1.100 53.043 52.037 -0.156 0.000 0.661 157 A CB -0.680 18.238 19.000 -0.135 0.000 0.801 157 A HN 0.540 nan 8.150 nan 0.000 0.452 158 C N -4.339 114.901 119.300 -0.101 0.000 2.697 158 C HA 0.411 4.871 4.460 -0.000 0.000 0.267 158 C C 0.403 175.198 174.990 -0.326 0.000 1.278 158 C CA -1.576 57.343 59.018 -0.166 0.000 1.708 158 C CB -2.165 25.457 27.740 -0.197 0.000 1.860 158 C HN 0.507 nan 8.230 nan 0.000 0.589 159 W N 0.205 121.335 121.300 -0.283 0.000 2.469 159 W HA 0.553 5.213 4.660 0.000 0.000 0.320 159 W C -0.671 175.600 176.519 -0.413 0.000 1.086 159 W CA -0.408 56.830 57.345 -0.178 0.000 1.211 159 W CB 0.573 29.980 29.460 -0.088 0.000 1.298 159 W HN 0.183 nan 8.180 nan 0.000 0.525 160 W N 1.953 123.387 121.300 0.223 0.000 2.781 160 W HA 0.453 5.113 4.660 -0.000 0.000 0.333 160 W C -0.397 176.212 176.519 0.149 0.000 1.047 160 W CA -0.783 56.642 57.345 0.134 0.000 1.236 160 W CB 1.611 31.089 29.460 0.030 0.000 1.394 160 W HN -0.040 nan 8.180 nan 0.000 0.466 161 T N 4.921 119.677 114.554 0.336 0.000 2.897 161 T HA 0.468 4.818 4.350 -0.000 0.000 0.294 161 T C 0.059 174.834 174.700 0.124 0.000 1.004 161 T CA -0.441 61.784 62.100 0.208 0.000 1.106 161 T CB 0.391 69.410 68.868 0.253 0.000 0.949 161 T HN 0.386 nan 8.240 nan 0.000 0.520 162 I N 0.984 121.511 120.570 -0.072 0.000 2.412 162 I HA 0.714 4.884 4.170 -0.000 0.000 0.296 162 I C -0.900 175.101 176.117 -0.194 0.000 0.987 162 I CA -0.848 60.445 61.300 -0.013 0.000 1.180 162 I CB 1.130 39.140 38.000 0.017 0.000 1.340 162 I HN 0.609 nan 8.210 nan 0.000 0.455 163 H N 4.365 123.670 119.070 0.393 0.000 2.930 163 H HA 0.559 5.114 4.556 -0.000 0.000 0.371 163 H C -2.691 172.813 175.328 0.293 0.000 1.169 163 H CA -1.456 54.806 56.048 0.358 0.000 1.157 163 H CB 2.236 32.151 29.762 0.255 0.000 1.789 163 H HN 0.469 nan 8.280 nan 0.000 0.547 164 P HA 0.134 nan 4.420 nan 0.000 0.276 164 P C 0.073 177.403 177.300 0.049 0.000 1.252 164 P CA -0.350 62.672 63.100 -0.131 0.000 0.802 164 P CB 0.850 32.220 31.700 -0.551 0.000 1.035 165 A N 0.538 123.387 122.820 0.049 0.000 2.119 165 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 165 A C 1.163 178.755 177.584 0.012 0.000 1.153 165 A CA 1.103 53.170 52.037 0.050 0.000 0.692 165 A CB -1.107 17.922 19.000 0.048 0.000 0.799 165 A HN 0.650 nan 8.150 nan 0.000 0.458 166 S N -1.471 114.219 115.700 -0.017 0.000 2.666 166 S HA 0.572 5.042 4.470 -0.000 0.000 0.279 166 S C 1.060 175.652 174.600 -0.014 0.000 1.149 166 S CA 0.159 58.347 58.200 -0.021 0.000 1.020 166 S CB 0.995 64.171 63.200 -0.040 0.000 1.127 166 S HN 0.471 nan 8.310 nan 0.000 0.537 167 K N -1.524 118.868 120.400 -0.012 0.000 2.444 167 K HA 0.435 4.754 4.320 -0.000 0.000 0.193 167 K C 1.094 177.690 176.600 -0.005 0.000 1.024 167 K CA 0.857 57.142 56.287 -0.004 0.000 1.077 167 K CB -1.517 30.982 32.500 -0.002 0.000 0.833 167 K HN 1.024 nan 8.250 nan 0.000 0.517 168 Q N -0.422 119.364 119.800 -0.022 0.000 2.235 168 Q HA 0.605 4.945 4.340 -0.000 0.000 0.250 168 Q C 1.515 177.494 176.000 -0.035 0.000 0.909 168 Q CA 0.067 55.853 55.803 -0.027 0.000 0.910 168 Q CB 0.637 29.348 28.738 -0.045 0.000 1.223 168 Q HN 0.745 nan 8.270 nan 0.000 0.432 169 R N 0.166 120.664 120.500 -0.003 0.000 2.093 169 R HA 0.127 4.467 4.340 -0.000 0.000 0.224 169 R C 1.656 177.945 176.300 -0.018 0.000 1.101 169 R CA 1.372 57.492 56.100 0.033 0.000 0.979 169 R CB -0.922 29.425 30.300 0.078 0.000 0.877 169 R HN 1.562 nan 8.270 nan 0.000 0.441 170 S N 0.015 115.695 115.700 -0.033 0.000 3.533 170 S HA -0.165 4.305 4.470 -0.000 0.000 0.347 170 S C 0.059 174.698 174.600 0.064 0.000 1.101 170 S CA 0.825 59.002 58.200 -0.038 0.000 1.009 170 S CB -1.687 61.395 63.200 -0.198 0.000 0.916 170 S HN 0.916 nan 8.310 nan 0.000 0.496 171 E N 0.979 121.230 120.200 0.084 0.000 2.493 171 E HA 0.376 4.726 4.350 -0.000 0.000 0.255 171 E C 1.301 177.963 176.600 0.103 0.000 0.999 171 E CA 1.408 57.881 56.400 0.122 0.000 0.934 171 E CB -0.259 29.507 29.700 0.109 0.000 0.940 171 E HN 0.731 nan 8.360 nan 0.000 0.473 172 G N 3.695 112.557 108.800 0.103 0.000 2.199 172 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 172 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 172 G C 0.064 174.974 174.900 0.016 0.000 0.982 172 G CA 0.267 45.386 45.100 0.031 0.000 0.632 172 G HN 0.571 nan 8.290 nan 0.000 0.529 173 E N 0.876 121.140 120.200 0.107 0.000 2.366 173 E HA 0.348 4.698 4.350 -0.000 0.000 0.266 173 E C 0.375 177.044 176.600 0.115 0.000 1.051 173 E CA -0.315 56.162 56.400 0.128 0.000 0.884 173 E CB 0.626 30.442 29.700 0.193 0.000 1.006 173 E HN 0.298 nan 8.360 nan 0.000 0.417 174 K N 1.196 121.605 120.400 0.014 0.000 2.401 174 K HA 0.095 4.414 4.320 -0.000 0.000 0.278 174 K C -0.581 176.061 176.600 0.071 0.000 1.018 174 K CA -0.273 55.975 56.287 -0.066 0.000 0.981 174 K CB 0.698 33.018 32.500 -0.300 0.000 0.933 174 K HN 0.195 nan 8.250 nan 0.000 0.477 175 V N 4.505 124.354 119.914 -0.108 0.000 2.498 175 V HA 0.178 4.298 4.120 -0.000 0.000 0.279 175 V C 0.399 176.571 176.094 0.130 0.000 1.048 175 V CA -0.356 61.838 62.300 -0.178 0.000 0.967 175 V CB 0.883 32.441 31.823 -0.442 0.000 0.988 175 V HN 0.671 nan 8.190 nan 0.000 0.473 176 R N 2.817 123.409 120.500 0.155 0.000 2.532 176 R HA 0.572 4.912 4.340 -0.000 0.000 0.295 176 R C -0.945 175.370 176.300 0.024 0.000 0.968 176 R CA -0.861 55.290 56.100 0.085 0.000 0.916 176 R CB 1.930 32.256 30.300 0.043 0.000 1.124 176 R HN 0.542 nan 8.270 nan 0.000 0.463 177 V N 2.519 122.414 119.914 -0.032 0.000 2.540 177 V HA 0.135 4.255 4.120 -0.000 0.000 0.297 177 V C 1.395 177.478 176.094 -0.020 0.000 1.024 177 V CA 1.720 64.007 62.300 -0.022 0.000 1.105 177 V CB 0.633 32.431 31.823 -0.042 0.000 0.938 177 V HN 1.183 nan 8.190 nan 0.000 0.482 178 G N 3.786 112.589 108.800 0.006 0.000 2.278 178 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.210 178 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.210 178 G C -0.090 174.833 174.900 0.038 0.000 1.000 178 G CA -0.105 45.001 45.100 0.010 0.000 0.635 178 G HN 0.649 nan 8.290 nan 0.000 0.495 179 D N 2.006 122.449 120.400 0.071 0.000 2.341 179 D HA 0.499 5.139 4.640 -0.000 0.000 0.245 179 D C -0.161 176.210 176.300 0.118 0.000 1.106 179 D CA 0.055 54.128 54.000 0.122 0.000 0.905 179 D CB 0.909 41.842 40.800 0.222 0.000 1.202 179 D HN 0.164 nan 8.370 nan 0.000 0.426 180 D N 0.848 121.318 120.400 0.115 0.000 2.210 180 D HA 0.415 5.055 4.640 -0.000 0.000 0.249 180 D C -0.051 176.363 176.300 0.191 0.000 1.062 180 D CA -0.270 53.801 54.000 0.117 0.000 0.891 180 D CB 1.146 41.980 40.800 0.058 0.000 1.186 180 D HN 0.151 nan 8.370 nan 0.000 0.432 181 L N 1.497 122.857 121.223 0.228 0.000 2.370 181 L HA 0.550 4.890 4.340 -0.000 0.000 0.266 181 L C -0.173 176.898 176.870 0.336 0.000 1.002 181 L CA -0.979 54.043 54.840 0.303 0.000 0.818 181 L CB 1.970 44.184 42.059 0.258 0.000 1.325 181 L HN 0.139 nan 8.230 nan 0.000 0.418 182 I N 2.660 123.452 120.570 0.369 0.000 2.392 182 I HA 0.402 4.572 4.170 -0.000 0.000 0.295 182 I C -0.750 175.654 176.117 0.478 0.000 0.985 182 I CA -0.434 61.124 61.300 0.430 0.000 1.221 182 I CB 1.791 40.023 38.000 0.388 0.000 1.366 182 I HN 0.325 nan 8.210 nan 0.000 0.467 183 L N 6.895 128.396 121.223 0.464 0.000 2.333 183 L HA 0.596 4.936 4.340 -0.000 0.000 0.280 183 L C -0.866 176.325 176.870 0.536 0.000 1.004 183 L CA -0.736 54.337 54.840 0.389 0.000 0.820 183 L CB 1.943 44.019 42.059 0.029 0.000 1.247 183 L HN 0.239 nan 8.230 nan 0.000 0.416 184 V N 1.622 121.862 119.914 0.543 0.000 2.540 184 V HA 0.302 4.422 4.120 -0.000 0.000 0.302 184 V C 0.192 176.447 176.094 0.269 0.000 1.035 184 V CA -0.616 61.889 62.300 0.342 0.000 0.873 184 V CB 2.026 33.948 31.823 0.165 0.000 0.992 184 V HN 0.794 nan 8.190 nan 0.000 0.428 185 S N 5.256 120.980 115.700 0.041 0.000 2.516 185 S HA 0.131 4.601 4.470 -0.000 0.000 0.282 185 S C 1.280 175.731 174.600 -0.249 0.000 1.286 185 S CA -0.398 57.526 58.200 -0.460 0.000 1.066 185 S CB 0.318 63.232 63.200 -0.477 0.000 0.884 185 S HN 0.634 nan 8.310 nan 0.000 0.491 186 M N 4.150 123.599 119.600 -0.252 0.000 2.296 186 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 186 M C 2.322 178.544 176.300 -0.130 0.000 1.064 186 M CA 1.386 56.619 55.300 -0.112 0.000 1.109 186 M CB -1.438 31.132 32.600 -0.050 0.000 1.396 186 M HN 0.916 nan 8.290 nan 0.000 0.430 187 S N -0.140 115.447 115.700 -0.188 0.000 2.357 187 S HA -0.070 4.400 4.470 -0.000 0.000 0.221 187 S C 1.907 176.435 174.600 -0.121 0.000 1.031 187 S CA 1.446 59.552 58.200 -0.157 0.000 0.982 187 S CB -0.472 62.616 63.200 -0.188 0.000 0.853 187 S HN 0.530 nan 8.310 nan 0.000 0.458 188 S N -0.106 115.522 115.700 -0.121 0.000 2.512 188 S HA 0.253 4.722 4.470 -0.000 0.000 0.216 188 S C 0.342 174.935 174.600 -0.013 0.000 1.006 188 S CA 0.339 58.525 58.200 -0.023 0.000 0.915 188 S CB -0.111 63.133 63.200 0.073 0.000 0.824 188 S HN 0.311 nan 8.310 nan 0.000 0.497 189 E N 0.246 120.404 120.200 -0.070 0.000 3.496 189 E HA -0.141 4.209 4.350 -0.000 0.000 0.300 189 E C -0.406 176.084 176.600 -0.183 0.000 0.877 189 E CA 0.769 57.110 56.400 -0.098 0.000 1.050 189 E CB -1.347 28.324 29.700 -0.049 0.000 1.532 189 E HN 0.522 nan 8.360 nan 0.000 0.447 190 R N -0.270 120.147 120.500 -0.137 0.000 2.546 190 R HA 0.474 4.814 4.340 -0.000 0.000 0.266 190 R C 0.353 176.596 176.300 -0.095 0.000 1.086 190 R CA -0.407 55.590 56.100 -0.171 0.000 1.160 190 R CB 0.150 30.393 30.300 -0.095 0.000 1.138 190 R HN -0.060 nan 8.270 nan 0.000 0.567 191 Y N 0.099 120.508 120.300 0.183 0.000 2.334 191 Y HA 0.231 4.781 4.550 -0.000 0.000 0.328 191 Y C 0.554 176.680 175.900 0.377 0.000 1.130 191 Y CA -0.897 57.380 58.100 0.296 0.000 1.163 191 Y CB 0.873 39.488 38.460 0.258 0.000 1.207 191 Y HN 0.301 nan 8.280 nan 0.000 0.471 192 L N 4.345 125.895 121.223 0.545 0.000 2.513 192 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 192 L C -0.727 176.539 176.870 0.659 0.000 1.187 192 L CA 0.585 55.635 54.840 0.350 0.000 0.895 192 L CB -0.508 41.404 42.059 -0.244 0.000 1.147 192 L HN 0.742 nan 8.230 nan 0.000 0.483 193 H N 3.690 123.048 119.070 0.479 0.000 2.894 193 H HA 0.520 5.076 4.556 -0.000 0.000 0.367 193 H C -1.504 174.060 175.328 0.395 0.000 1.144 193 H CA -0.932 55.369 56.048 0.423 0.000 1.180 193 H CB 1.351 31.299 29.762 0.309 0.000 1.758 193 H HN 0.645 nan 8.280 nan 0.000 0.541 194 L N 4.366 125.401 121.223 -0.313 0.000 2.290 194 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 194 L C -0.698 175.980 176.870 -0.319 0.000 1.078 194 L CA 0.222 54.938 54.840 -0.206 0.000 0.815 194 L CB 0.621 42.518 42.059 -0.269 0.000 1.162 194 L HN 0.748 nan 8.230 nan 0.000 0.435 195 S N 3.855 119.631 115.700 0.127 0.000 2.542 195 S HA 0.548 5.017 4.470 -0.000 0.000 0.293 195 S C -1.014 173.787 174.600 0.335 0.000 1.089 195 S CA -0.712 57.633 58.200 0.242 0.000 0.961 195 S CB 1.226 64.610 63.200 0.307 0.000 1.062 195 S HN 0.554 nan 8.310 nan 0.000 0.483 196 Y N 1.473 121.764 120.300 -0.016 0.000 2.360 196 Y HA 0.652 5.202 4.550 -0.000 0.000 0.337 196 Y C 0.704 176.548 175.900 -0.093 0.000 1.039 196 Y CA 0.142 58.035 58.100 -0.345 0.000 1.109 196 Y CB 1.331 39.311 38.460 -0.801 0.000 1.201 196 Y HN 1.029 nan 8.280 nan 0.000 0.458 197 G N 3.225 111.775 108.800 -0.416 0.000 3.137 197 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.163 197 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.163 197 G C 0.231 174.902 174.900 -0.383 0.000 1.602 197 G CA -0.228 44.737 45.100 -0.226 0.000 1.067 197 G HN 0.743 nan 8.290 nan 0.000 0.568 198 N N -0.385 118.150 118.700 -0.275 0.000 2.376 198 N HA 0.023 4.762 4.740 -0.000 0.000 0.177 198 N C 1.437 176.772 175.510 -0.291 0.000 1.024 198 N CA 1.202 54.132 53.050 -0.200 0.000 0.893 198 N CB 0.266 38.696 38.487 -0.095 0.000 0.980 198 N HN 0.381 nan 8.380 nan 0.000 0.439 199 S N -1.799 113.618 115.700 -0.472 0.000 2.760 199 S HA 0.165 4.634 4.470 -0.000 0.000 0.263 199 S C -0.018 174.302 174.600 -0.467 0.000 1.007 199 S CA -0.625 57.369 58.200 -0.342 0.000 1.358 199 S CB 0.161 63.297 63.200 -0.108 0.000 1.228 199 S HN 0.149 nan 8.310 nan 0.000 0.684 200 S N -0.410 114.852 115.700 -0.731 0.000 2.638 200 S HA 0.797 5.267 4.470 -0.000 0.000 0.274 200 S C -1.646 172.460 174.600 -0.823 0.000 1.157 200 S CA -0.997 56.878 58.200 -0.541 0.000 0.826 200 S CB 0.366 63.382 63.200 -0.307 0.000 1.139 200 S HN 0.378 nan 8.310 nan 0.000 0.474 201 W N 1.002 122.092 121.300 -0.350 0.000 2.376 201 W HA 0.626 5.286 4.660 -0.000 0.000 0.322 201 W C 0.675 176.898 176.519 -0.492 0.000 1.160 201 W CA -0.016 57.192 57.345 -0.229 0.000 1.218 201 W CB 0.765 30.216 29.460 -0.014 0.000 1.205 201 W HN 0.604 nan 8.180 nan 0.000 0.559 202 H N 0.496 119.754 119.070 0.315 0.000 2.949 202 H HA 0.600 5.156 4.556 -0.000 0.000 0.356 202 H C -1.073 174.408 175.328 0.255 0.000 1.212 202 H CA -1.016 55.175 56.048 0.238 0.000 1.136 202 H CB 1.897 31.748 29.762 0.149 0.000 1.869 202 H HN 0.240 nan 8.280 nan 0.000 0.556 203 V N 2.153 122.294 119.914 0.377 0.000 2.604 203 V HA 0.415 4.535 4.120 -0.000 0.000 0.305 203 V C -1.263 175.003 176.094 0.287 0.000 1.043 203 V CA -0.400 62.094 62.300 0.323 0.000 0.888 203 V CB 1.547 33.537 31.823 0.279 0.000 0.995 203 V HN 1.004 nan 8.190 nan 0.000 0.429 204 D N 5.016 125.605 120.400 0.315 0.000 2.664 204 D HA 0.686 5.326 4.640 -0.000 0.000 0.292 204 D C -0.850 175.646 176.300 0.327 0.000 1.214 204 D CA -0.322 53.851 54.000 0.288 0.000 0.932 204 D CB 1.825 42.779 40.800 0.256 0.000 1.420 204 D HN 0.817 nan 8.370 nan 0.000 0.471 205 A N -0.337 122.653 122.820 0.284 0.000 2.267 205 A HA 0.768 5.088 4.320 -0.000 0.000 0.315 205 A C -0.438 177.197 177.584 0.085 0.000 1.297 205 A CA -0.063 52.144 52.037 0.283 0.000 0.865 205 A CB 0.169 19.374 19.000 0.341 0.000 1.165 205 A HN 0.886 nan 8.150 nan 0.000 0.513 206 A N 1.156 124.024 122.820 0.080 0.000 2.437 206 A HA 0.807 5.127 4.320 -0.000 0.000 0.288 206 A C -0.280 177.247 177.584 -0.094 0.000 1.201 206 A CA -0.506 51.444 52.037 -0.144 0.000 0.795 206 A CB 0.373 19.187 19.000 -0.310 0.000 1.359 206 A HN 0.666 nan 8.150 nan 0.000 0.435 207 F N 0.109 120.055 119.950 -0.007 0.000 2.802 207 F HA 0.122 4.649 4.527 -0.000 0.000 0.300 207 F C 1.198 177.095 175.800 0.161 0.000 1.168 207 F CA 0.940 58.999 58.000 0.099 0.000 1.433 207 F CB 0.041 39.051 39.000 0.017 0.000 1.115 207 F HN 0.459 nan 8.300 nan 0.000 0.582 208 Q N 0.091 119.953 119.800 0.102 0.000 2.301 208 Q HA 0.348 4.688 4.340 -0.000 0.000 0.267 208 Q C -0.301 175.609 176.000 -0.150 0.000 1.035 208 Q CA -0.996 54.768 55.803 -0.064 0.000 0.856 208 Q CB 1.977 30.664 28.738 -0.084 0.000 1.337 208 Q HN 0.271 nan 8.270 nan 0.000 0.450 209 Q N -0.092 119.462 119.800 -0.409 0.000 2.312 209 Q HA 0.539 4.879 4.340 -0.000 0.000 0.236 209 Q C -0.862 175.172 176.000 0.056 0.000 0.965 209 Q CA -0.273 55.279 55.803 -0.418 0.000 0.894 209 Q CB 1.171 29.555 28.738 -0.591 0.000 1.225 209 Q HN 0.357 nan 8.270 nan 0.000 0.478 210 T N 1.477 116.110 114.554 0.133 0.000 2.912 210 T HA 0.424 4.774 4.350 -0.000 0.000 0.299 210 T C -0.639 174.003 174.700 -0.097 0.000 1.052 210 T CA -0.773 61.305 62.100 -0.036 0.000 0.996 210 T CB 0.912 69.714 68.868 -0.111 0.000 1.070 210 T HN 0.469 nan 8.240 nan 0.000 0.465 211 L N 2.508 123.590 121.223 -0.235 0.000 2.290 211 L HA 0.495 4.835 4.340 -0.000 0.000 0.284 211 L C -0.836 175.808 176.870 -0.377 0.000 1.078 211 L CA -0.545 54.205 54.840 -0.150 0.000 0.815 211 L CB 0.605 42.601 42.059 -0.105 0.000 1.162 211 L HN 0.588 nan 8.230 nan 0.000 0.435 212 W N 1.658 122.957 121.300 -0.002 0.000 2.639 212 W HA 0.463 5.123 4.660 -0.000 0.000 0.347 212 W C 0.221 176.727 176.519 -0.021 0.000 1.067 212 W CA -0.463 56.861 57.345 -0.034 0.000 1.218 212 W CB 1.852 31.279 29.460 -0.056 0.000 1.393 212 W HN 0.319 nan 8.180 nan 0.000 0.557 213 S N 1.652 117.460 115.700 0.179 0.000 2.437 213 S HA 0.683 5.153 4.470 -0.000 0.000 0.305 213 S C -1.386 173.284 174.600 0.116 0.000 1.109 213 S CA -0.543 57.720 58.200 0.105 0.000 1.099 213 S CB 0.479 63.702 63.200 0.038 0.000 1.004 213 S HN 0.262 nan 8.310 nan 0.000 0.475 214 V N 4.476 124.439 119.914 0.081 0.000 2.350 214 V HA 0.825 4.945 4.120 -0.000 0.000 0.285 214 V C 0.152 176.264 176.094 0.030 0.000 1.014 214 V CA -0.373 61.954 62.300 0.045 0.000 0.831 214 V CB 0.757 32.590 31.823 0.016 0.000 1.000 214 V HN 1.054 nan 8.190 nan 0.000 0.433 215 A N 6.993 129.830 122.820 0.028 0.000 2.475 215 A HA 0.986 5.306 4.320 -0.000 0.000 0.301 215 A C -3.119 174.476 177.584 0.018 0.000 1.059 215 A CA -1.913 50.135 52.037 0.018 0.000 0.710 215 A CB 2.195 21.203 19.000 0.013 0.000 1.288 215 A HN 0.581 nan 8.150 nan 0.000 0.408 216 P HA 0.616 nan 4.420 nan 0.000 0.271 216 P C 0.100 177.405 177.300 0.007 0.000 1.218 216 P CA 0.763 63.870 63.100 0.011 0.000 0.780 216 P CB 0.867 32.571 31.700 0.006 0.000 0.901 217 I N 0.000 120.574 120.570 0.006 0.000 2.984 217 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 217 I CA 0.000 61.301 61.300 0.001 0.000 1.566 217 I CB 0.000 38.004 38.000 0.007 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494