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 3ila_1_D DATA FIRST_RESID 12 DATA SEQUENCE QFLRTDDEVV LQCSATVXKE QLKLCLAAEG FXXRLCFLEP TXXXXXXPPD DATA SEQUENCE LAICCFTLEQ SLSVRALQEM LANXXXXXXX XXXXXGHRTL LYGHAILLRH DATA SEQUENCE AHSRMYLSCL TTSXXXXXXL AFDVGLQEDA TGEACWWTMH PXXXXRSEGE DATA SEQUENCE KVRVGDDLIL VSVSSERYLH LSTASGELQV DASFMQTLWN MNP 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 0.000 175.628 176.000 -0.621 0.000 1.003 12 Q CA 0.000 55.567 55.803 -0.394 0.000 1.022 12 Q CB 0.000 28.617 28.738 -0.202 0.000 1.108 13 F N 0.877 120.834 119.950 0.010 0.000 2.551 13 F HA 0.780 5.308 4.527 0.001 0.000 0.316 13 F C 0.304 176.103 175.800 -0.001 0.000 1.089 13 F CA -1.398 56.605 58.000 0.005 0.000 0.915 13 F CB 2.207 41.211 39.000 0.006 0.000 1.186 13 F HN 0.612 nan 8.300 nan 0.000 0.456 14 L N 3.159 124.487 121.223 0.174 0.000 2.367 14 L HA 0.726 5.066 4.340 0.001 0.000 0.275 14 L C 0.449 177.372 176.870 0.089 0.000 1.129 14 L CA -0.121 54.773 54.840 0.090 0.000 0.839 14 L CB 0.524 42.606 42.059 0.039 0.000 1.133 14 L HN 0.878 nan 8.230 nan 0.000 0.453 15 R N 1.120 121.662 120.500 0.069 0.000 2.930 15 R HA 0.709 5.050 4.340 0.001 0.000 0.257 15 R C -0.099 176.231 176.300 0.050 0.000 1.107 15 R CA -0.189 55.947 56.100 0.060 0.000 0.999 15 R CB 0.710 31.045 30.300 0.059 0.000 1.209 15 R HN 0.678 nan 8.270 nan 0.000 0.486 16 T N -0.603 113.982 114.554 0.051 0.000 2.856 16 T HA 0.287 4.637 4.350 0.001 0.000 0.306 16 T C -0.031 174.691 174.700 0.038 0.000 1.062 16 T CA 0.582 62.711 62.100 0.048 0.000 1.083 16 T CB 0.639 69.539 68.868 0.054 0.000 0.984 16 T HN 0.764 nan 8.240 nan 0.000 0.542 17 D N -0.128 120.292 120.400 0.034 0.000 3.076 17 D HA -0.124 4.516 4.640 0.001 0.000 0.218 17 D C -0.896 175.414 176.300 0.017 0.000 1.156 17 D CA 0.950 54.964 54.000 0.023 0.000 0.921 17 D CB -0.849 39.964 40.800 0.021 0.000 1.113 17 D HN 0.697 nan 8.370 nan 0.000 0.418 18 D N 1.221 121.634 120.400 0.022 0.000 2.317 18 D HA 0.160 4.801 4.640 0.001 0.000 0.252 18 D C 0.421 176.730 176.300 0.014 0.000 1.174 18 D CA 0.179 54.190 54.000 0.019 0.000 0.866 18 D CB 0.535 41.350 40.800 0.026 0.000 1.127 18 D HN 0.114 nan 8.370 nan 0.000 0.467 19 E N 1.491 121.692 120.200 0.001 0.000 2.029 19 E HA 0.248 4.599 4.350 0.001 0.000 0.276 19 E C -0.060 176.542 176.600 0.004 0.000 1.163 19 E CA -0.420 55.974 56.400 -0.010 0.000 0.909 19 E CB 0.583 30.264 29.700 -0.032 0.000 1.046 19 E HN 0.249 nan 8.360 nan 0.000 0.406 20 V N 0.057 119.989 119.914 0.029 0.000 2.960 20 V HA 0.687 4.808 4.120 0.001 0.000 0.315 20 V C -0.040 176.103 176.094 0.081 0.000 1.087 20 V CA -1.117 61.209 62.300 0.043 0.000 0.982 20 V CB 1.762 33.608 31.823 0.039 0.000 1.039 20 V HN 0.273 nan 8.190 nan 0.000 0.437 21 V N 0.728 120.685 119.914 0.072 0.000 2.495 21 V HA 0.712 4.832 4.120 0.001 0.000 0.298 21 V C -0.457 175.695 176.094 0.096 0.000 1.031 21 V CA -0.733 61.632 62.300 0.108 0.000 0.871 21 V CB 1.065 32.929 31.823 0.067 0.000 0.988 21 V HN 0.801 nan 8.190 nan 0.000 0.432 22 L N 4.576 125.859 121.223 0.100 0.000 2.281 22 L HA 0.689 5.029 4.340 0.001 0.000 0.285 22 L C 0.600 177.600 176.870 0.217 0.000 1.074 22 L CA 1.039 55.930 54.840 0.085 0.000 0.817 22 L CB 0.919 42.892 42.059 -0.144 0.000 1.168 22 L HN 1.083 nan 8.230 nan 0.000 0.434 23 Q N 2.316 122.268 119.800 0.255 0.000 2.359 23 Q HA 0.720 5.060 4.340 0.001 0.000 0.274 23 Q C -0.820 175.223 176.000 0.073 0.000 1.074 23 Q CA -0.661 55.251 55.803 0.182 0.000 0.810 23 Q CB 1.962 30.747 28.738 0.077 0.000 1.342 23 Q HN 0.881 nan 8.270 nan 0.000 0.427 24 C N -1.100 118.107 119.300 -0.156 0.000 2.802 24 C HA 1.048 5.508 4.460 0.001 0.000 0.307 24 C C 0.740 175.563 174.990 -0.279 0.000 1.222 24 C CA -0.221 58.543 59.018 -0.423 0.000 1.580 24 C CB 1.282 28.340 27.740 -1.137 0.000 2.119 24 C HN 1.524 nan 8.230 nan 0.000 0.479 25 S N 0.978 116.532 115.700 -0.243 0.000 2.523 25 S HA 0.775 5.245 4.470 0.001 0.000 0.275 25 S C -0.051 174.444 174.600 -0.175 0.000 1.281 25 S CA 0.141 58.243 58.200 -0.162 0.000 1.050 25 S CB 0.245 63.374 63.200 -0.118 0.000 0.937 25 S HN 2.249 nan 8.310 nan 0.000 0.492 26 A N 2.464 125.207 122.820 -0.128 0.000 2.455 26 A HA 0.811 5.132 4.320 0.001 0.000 0.300 26 A C -0.077 177.464 177.584 -0.072 0.000 1.040 26 A CA -0.458 51.512 52.037 -0.113 0.000 0.697 26 A CB 0.905 19.832 19.000 -0.122 0.000 1.265 26 A HN 1.143 nan 8.150 nan 0.000 0.407 27 T N -0.315 114.203 114.554 -0.060 0.000 2.743 27 T HA 0.736 5.087 4.350 0.001 0.000 0.292 27 T C 0.035 174.717 174.700 -0.031 0.000 0.972 27 T CA 0.138 62.214 62.100 -0.040 0.000 0.967 27 T CB 0.396 69.244 68.868 -0.034 0.000 0.926 27 T HN 1.948 nan 8.240 nan 0.000 0.459 31 E N 1.465 121.658 120.200 -0.012 0.000 2.317 31 E HA 0.325 4.675 4.350 0.001 0.000 0.270 31 E C -0.973 175.615 176.600 -0.019 0.000 0.885 31 E CA -0.888 55.503 56.400 -0.014 0.000 0.760 31 E CB 1.886 31.580 29.700 -0.011 0.000 1.227 31 E HN 0.592 nan 8.360 nan 0.000 0.434 32 Q N 2.936 122.723 119.800 -0.022 0.000 2.324 32 Q HA 0.338 4.678 4.340 0.001 0.000 0.257 32 Q C -0.658 175.325 176.000 -0.028 0.000 1.080 32 Q CA 0.256 56.042 55.803 -0.029 0.000 0.907 32 Q CB -0.278 28.442 28.738 -0.030 0.000 1.274 32 Q HN 0.393 nan 8.270 nan 0.000 0.434 33 L N 1.589 122.792 121.223 -0.034 0.000 2.317 33 L HA 0.727 5.068 4.340 0.001 0.000 0.281 33 L C 0.726 177.571 176.870 -0.042 0.000 1.024 33 L CA -1.060 53.762 54.840 -0.029 0.000 0.810 33 L CB 1.904 43.950 42.059 -0.021 0.000 1.240 33 L HN 0.670 nan 8.230 nan 0.000 0.427 34 K N 5.096 125.476 120.400 -0.032 0.000 2.244 34 K HA 0.567 4.888 4.320 0.001 0.000 0.263 34 K C -0.682 175.904 176.600 -0.023 0.000 1.103 34 K CA -0.265 55.999 56.287 -0.038 0.000 0.966 34 K CB -0.118 32.366 32.500 -0.026 0.000 1.429 34 K HN 0.529 nan 8.250 nan 0.000 0.434 35 L N 1.860 123.061 121.223 -0.036 0.000 2.326 35 L HA 0.481 4.821 4.340 0.001 0.000 0.278 35 L C 0.590 177.481 176.870 0.035 0.000 1.092 35 L CA -0.957 53.882 54.840 -0.001 0.000 0.810 35 L CB 1.245 43.299 42.059 -0.009 0.000 1.153 35 L HN 0.871 nan 8.230 nan 0.000 0.439 36 C N 2.306 121.643 119.300 0.061 0.000 2.507 36 C HA 0.610 5.070 4.460 0.001 0.000 0.319 36 C C -0.063 174.973 174.990 0.076 0.000 1.208 36 C CA -1.435 57.642 59.018 0.097 0.000 1.619 36 C CB 0.911 28.691 27.740 0.067 0.000 2.230 36 C HN 0.705 nan 8.230 nan 0.000 0.492 37 L N 3.131 124.424 121.223 0.117 0.000 2.499 37 L HA 0.487 4.827 4.340 0.001 0.000 0.273 37 L C 0.407 177.273 176.870 -0.006 0.000 1.195 37 L CA 1.123 55.981 54.840 0.030 0.000 0.882 37 L CB 0.229 42.251 42.059 -0.062 0.000 1.133 37 L HN 1.152 nan 8.230 nan 0.000 0.483 38 A N 4.213 126.863 122.820 -0.284 0.000 2.539 38 A HA 0.985 5.305 4.320 0.001 0.000 0.296 38 A C -1.301 175.879 177.584 -0.673 0.000 1.073 38 A CA -0.030 51.693 52.037 -0.524 0.000 0.700 38 A CB 1.648 20.119 19.000 -0.883 0.000 1.296 38 A HN 1.273 nan 8.150 nan 0.000 0.405 39 A N -0.023 122.615 122.820 -0.302 0.000 2.589 39 A HA 0.853 5.173 4.320 0.001 0.000 0.296 39 A C -0.469 177.135 177.584 0.033 0.000 1.062 39 A CA 0.353 52.323 52.037 -0.113 0.000 0.686 39 A CB 0.811 19.643 19.000 -0.280 0.000 1.282 39 A HN 2.040 nan 8.150 nan 0.000 0.404 40 E N -0.033 120.255 120.200 0.147 0.000 2.248 40 E HA 0.560 4.910 4.350 0.001 0.000 0.272 40 E C 1.091 177.708 176.600 0.030 0.000 1.008 40 E CA -0.314 56.157 56.400 0.120 0.000 0.856 40 E CB 1.249 31.029 29.700 0.134 0.000 1.120 40 E HN 1.896 nan 8.360 nan 0.000 0.397 41 G N -0.893 107.940 108.800 0.055 0.000 2.408 41 G HA2 0.291 4.251 3.960 0.001 0.000 0.217 41 G HA3 0.291 4.251 3.960 0.001 0.000 0.217 41 G C 0.796 175.707 174.900 0.020 0.000 1.150 41 G CA 1.538 46.659 45.100 0.035 0.000 0.776 41 G HN 1.224 nan 8.290 nan 0.000 0.542 46 L N 1.451 122.722 121.223 0.080 0.000 2.455 46 L HA 0.546 4.886 4.340 0.001 0.000 0.272 46 L C 0.303 177.274 176.870 0.168 0.000 1.174 46 L CA 0.039 54.942 54.840 0.106 0.000 0.869 46 L CB 0.816 42.933 42.059 0.097 0.000 1.130 46 L HN 0.835 nan 8.230 nan 0.000 0.474 47 C N 5.187 124.567 119.300 0.134 0.000 2.604 47 C HA 0.544 5.004 4.460 0.001 0.000 0.396 47 C C 0.141 175.269 174.990 0.231 0.000 1.282 47 C CA -0.537 58.553 59.018 0.121 0.000 2.292 47 C CB -0.533 27.211 27.740 0.006 0.000 2.633 47 C HN 0.740 nan 8.230 nan 0.000 0.620 48 F N -0.035 119.944 119.950 0.047 0.000 2.726 48 F HA 0.875 5.403 4.527 0.001 0.000 0.324 48 F C -1.449 174.397 175.800 0.076 0.000 1.140 48 F CA -1.487 56.546 58.000 0.055 0.000 0.964 48 F CB 0.701 39.726 39.000 0.041 0.000 1.399 48 F HN 0.221 nan 8.300 nan 0.000 0.491 49 L N 1.183 122.527 121.223 0.201 0.000 2.346 49 L HA 0.779 5.119 4.340 0.001 0.000 0.276 49 L C -0.236 176.733 176.870 0.164 0.000 1.006 49 L CA -0.634 54.264 54.840 0.098 0.000 0.817 49 L CB 1.713 43.840 42.059 0.114 0.000 1.272 49 L HN 0.940 nan 8.230 nan 0.000 0.421 50 E N 3.505 123.753 120.200 0.079 0.000 2.158 50 E HA 0.679 5.029 4.350 0.001 0.000 0.271 50 E C -2.812 173.828 176.600 0.068 0.000 0.911 50 E CA -1.946 54.521 56.400 0.111 0.000 0.767 50 E CB 1.226 30.980 29.700 0.091 0.000 1.120 50 E HN 0.335 nan 8.360 nan 0.000 0.405 51 P HA 0.520 nan 4.420 nan 0.000 0.277 51 P C 0.131 177.449 177.300 0.029 0.000 1.240 51 P CA 0.141 63.263 63.100 0.037 0.000 0.798 51 P CB 1.430 33.150 31.700 0.033 0.000 0.979 60 P HA 0.064 nan 4.420 nan 0.000 0.225 60 P C -0.643 176.671 177.300 0.024 0.000 1.156 60 P CA 1.051 64.167 63.100 0.027 0.000 0.787 60 P CB 0.249 31.972 31.700 0.039 0.000 0.802 61 D N -1.922 118.494 120.400 0.027 0.000 2.386 61 D HA 0.293 4.934 4.640 0.001 0.000 0.247 61 D C 0.849 177.146 176.300 -0.006 0.000 1.336 61 D CA -0.517 53.494 54.000 0.019 0.000 0.976 61 D CB -0.071 40.757 40.800 0.047 0.000 1.257 61 D HN -0.069 nan 8.370 nan 0.000 0.570 62 L N 1.203 122.411 121.223 -0.025 0.000 2.240 62 L HA 0.405 4.745 4.340 0.001 0.000 0.211 62 L C 2.382 179.194 176.870 -0.095 0.000 1.106 62 L CA 1.721 56.530 54.840 -0.051 0.000 0.793 62 L CB -1.270 40.762 42.059 -0.046 0.000 0.927 62 L HN 0.641 nan 8.230 nan 0.000 0.446 63 A N 0.112 122.878 122.820 -0.089 0.000 1.902 63 A HA 0.055 4.375 4.320 0.001 0.000 0.217 63 A C 2.479 179.945 177.584 -0.197 0.000 1.181 63 A CA 2.740 54.695 52.037 -0.136 0.000 0.623 63 A CB -0.936 18.011 19.000 -0.089 0.000 0.818 63 A HN 1.398 nan 8.150 nan 0.000 0.443 64 I N -2.493 118.019 120.570 -0.097 0.000 3.111 64 I HA -0.005 4.166 4.170 0.001 0.000 0.272 64 I C 2.289 178.352 176.117 -0.089 0.000 1.268 64 I CA 1.641 62.925 61.300 -0.028 0.000 1.467 64 I CB -1.754 36.292 38.000 0.076 0.000 1.087 64 I HN 0.521 nan 8.210 nan 0.000 0.467 65 C N -0.913 118.288 119.300 -0.165 0.000 2.791 65 C HA 0.319 4.779 4.460 0.001 0.000 0.288 65 C C 1.587 176.443 174.990 -0.222 0.000 1.271 65 C CA -0.577 58.361 59.018 -0.133 0.000 1.726 65 C CB -0.861 26.847 27.740 -0.053 0.000 2.145 65 C HN 0.793 nan 8.230 nan 0.000 0.572 66 C N 2.024 121.103 119.300 -0.368 0.000 2.593 66 C HA 0.574 5.034 4.460 0.001 0.000 0.409 66 C C -0.738 173.893 174.990 -0.598 0.000 1.304 66 C CA -0.033 58.788 59.018 -0.329 0.000 2.007 66 C CB -1.546 26.040 27.740 -0.258 0.000 2.614 66 C HN 0.478 nan 8.230 nan 0.000 0.585 67 F N 3.512 123.395 119.950 -0.112 0.000 2.529 67 F HA 0.446 4.973 4.527 0.000 0.000 0.320 67 F C 0.712 176.460 175.800 -0.086 0.000 1.118 67 F CA -0.374 57.567 58.000 -0.099 0.000 0.915 67 F CB 2.022 40.973 39.000 -0.081 0.000 1.161 67 F HN 0.625 nan 8.300 nan 0.000 0.445 68 T N 1.350 115.948 114.554 0.074 0.000 2.837 68 T HA 0.608 4.958 4.350 0.001 0.000 0.285 68 T C -0.407 174.327 174.700 0.057 0.000 0.984 68 T CA -0.779 61.341 62.100 0.035 0.000 1.049 68 T CB 0.997 69.856 68.868 -0.015 0.000 0.947 68 T HN 0.421 nan 8.240 nan 0.000 0.472 69 L N 3.076 124.324 121.223 0.042 0.000 2.363 69 L HA 0.269 4.609 4.340 0.001 0.000 0.286 69 L C 1.732 178.627 176.870 0.040 0.000 1.106 69 L CA -0.248 54.613 54.840 0.036 0.000 0.859 69 L CB 0.335 42.414 42.059 0.033 0.000 1.223 69 L HN 0.882 nan 8.230 nan 0.000 0.446 70 E N 2.593 122.818 120.200 0.042 0.000 2.051 70 E HA -0.016 4.334 4.350 0.001 0.000 0.189 70 E C 0.160 176.796 176.600 0.061 0.000 0.979 70 E CA 0.861 57.297 56.400 0.059 0.000 0.803 70 E CB 0.471 30.234 29.700 0.105 0.000 0.761 70 E HN 0.641 nan 8.360 nan 0.000 0.451 71 Q N -0.793 119.038 119.800 0.051 0.000 2.462 71 Q HA 0.374 4.715 4.340 0.001 0.000 0.285 71 Q C -1.722 174.385 176.000 0.179 0.000 1.035 71 Q CA -0.579 55.306 55.803 0.135 0.000 0.799 71 Q CB 2.460 31.354 28.738 0.260 0.000 1.452 71 Q HN -0.041 nan 8.270 nan 0.000 0.404 72 S N 2.048 117.858 115.700 0.183 0.000 2.496 72 S HA 0.534 5.005 4.470 0.001 0.000 0.221 72 S C -1.481 173.119 174.600 0.000 0.000 1.260 72 S CA -0.338 57.968 58.200 0.176 0.000 1.181 72 S CB 0.030 63.346 63.200 0.195 0.000 1.136 72 S HN 0.458 nan 8.310 nan 0.000 0.467 73 L N 2.887 124.080 121.223 -0.049 0.000 2.319 73 L HA 0.667 5.008 4.340 0.001 0.000 0.267 73 L C 0.725 177.342 176.870 -0.422 0.000 1.011 73 L CA -0.986 53.673 54.840 -0.301 0.000 0.818 73 L CB 2.116 44.045 42.059 -0.216 0.000 1.316 73 L HN 0.640 nan 8.230 nan 0.000 0.432 74 S N -0.165 115.260 115.700 -0.459 0.000 2.600 74 S HA 0.202 4.672 4.470 0.001 0.000 0.265 74 S C 1.044 175.545 174.600 -0.166 0.000 1.325 74 S CA -0.846 57.219 58.200 -0.225 0.000 1.002 74 S CB 1.394 64.526 63.200 -0.113 0.000 0.921 74 S HN 0.333 nan 8.310 nan 0.000 0.554 75 V N 1.944 121.804 119.914 -0.089 0.000 2.343 75 V HA -0.177 3.943 4.120 0.001 0.000 0.247 75 V C 3.415 179.431 176.094 -0.130 0.000 1.051 75 V CA 2.566 64.802 62.300 -0.107 0.000 1.036 75 V CB -1.984 29.814 31.823 -0.042 0.000 0.654 75 V HN 0.964 nan 8.190 nan 0.000 0.451 76 R N 0.069 120.513 120.500 -0.095 0.000 2.092 76 R HA 0.022 4.362 4.340 0.001 0.000 0.231 76 R C 2.285 178.513 176.300 -0.121 0.000 1.119 76 R CA 1.906 57.952 56.100 -0.091 0.000 0.970 76 R CB -1.416 28.850 30.300 -0.058 0.000 0.864 76 R HN 0.628 nan 8.270 nan 0.000 0.440 77 A N 0.511 123.247 122.820 -0.141 0.000 1.968 77 A HA 0.129 4.450 4.320 0.001 0.000 0.217 77 A C 2.339 179.791 177.584 -0.220 0.000 1.169 77 A CA 1.439 53.381 52.037 -0.158 0.000 0.638 77 A CB -0.311 18.593 19.000 -0.160 0.000 0.812 77 A HN 0.507 nan 8.150 nan 0.000 0.446 78 L N -0.107 120.934 121.223 -0.303 0.000 2.027 78 L HA -0.166 4.175 4.340 0.001 0.000 0.206 78 L C 2.372 179.022 176.870 -0.367 0.000 1.074 78 L CA 2.294 56.853 54.840 -0.469 0.000 0.745 78 L CB -0.821 40.851 42.059 -0.645 0.000 0.898 78 L HN 0.489 nan 8.230 nan 0.000 0.433 79 Q N -0.342 119.300 119.800 -0.263 0.000 2.084 79 Q HA -0.218 4.122 4.340 0.001 0.000 0.202 79 Q C 2.230 178.136 176.000 -0.156 0.000 0.978 79 Q CA 2.185 57.871 55.803 -0.196 0.000 0.844 79 Q CB -0.388 28.263 28.738 -0.145 0.000 0.898 79 Q HN 0.788 nan 8.270 nan 0.000 0.426 80 E N 0.365 120.481 120.200 -0.139 0.000 2.106 80 E HA -0.172 4.178 4.350 0.001 0.000 0.192 80 E C 1.991 178.527 176.600 -0.106 0.000 0.984 80 E CA 1.724 58.061 56.400 -0.105 0.000 0.806 80 E CB -1.191 28.456 29.700 -0.088 0.000 0.750 80 E HN 0.523 nan 8.360 nan 0.000 0.458 81 M N 0.476 119.994 119.600 -0.136 0.000 2.117 81 M HA 0.236 4.717 4.480 0.001 0.000 0.262 81 M C 2.763 178.998 176.300 -0.108 0.000 1.065 81 M CA 1.948 57.177 55.300 -0.120 0.000 1.114 81 M CB -1.168 31.342 32.600 -0.151 0.000 1.361 81 M HN 0.409 nan 8.290 nan 0.000 0.408 82 L N 0.305 121.440 121.223 -0.146 0.000 2.141 82 L HA -0.054 4.287 4.340 0.001 0.000 0.209 82 L C 3.088 179.909 176.870 -0.081 0.000 1.094 82 L CA 1.023 55.793 54.840 -0.116 0.000 0.763 82 L CB -0.869 41.097 42.059 -0.155 0.000 0.908 82 L HN 0.577 nan 8.230 nan 0.000 0.437 83 A N -0.629 122.141 122.820 -0.083 0.000 1.968 83 A HA -0.038 4.283 4.320 0.001 0.000 0.217 83 A C 1.252 178.807 177.584 -0.048 0.000 1.169 83 A CA 0.833 52.833 52.037 -0.062 0.000 0.638 83 A CB -0.272 18.691 19.000 -0.063 0.000 0.812 83 A HN 0.400 nan 8.150 nan 0.000 0.446 98 H N 1.427 120.515 119.070 0.031 0.000 2.249 98 H HA 0.504 5.060 4.556 0.001 0.000 0.261 98 H C 1.272 176.617 175.328 0.029 0.000 0.976 98 H CA 0.882 56.946 56.048 0.028 0.000 1.322 98 H CB 0.090 29.868 29.762 0.027 0.000 1.418 98 H HN 0.672 nan 8.280 nan 0.000 0.561 99 R N 2.027 122.551 120.500 0.040 0.000 2.298 99 R HA 0.262 4.602 4.340 0.001 0.000 0.310 99 R C -0.812 175.518 176.300 0.050 0.000 1.068 99 R CA 0.011 56.140 56.100 0.048 0.000 0.957 99 R CB 0.361 30.702 30.300 0.069 0.000 1.003 99 R HN 0.526 nan 8.270 nan 0.000 0.454 100 T N 5.404 119.973 114.554 0.026 0.000 2.851 100 T HA 0.127 4.478 4.350 0.001 0.000 0.298 100 T C 0.015 174.725 174.700 0.016 0.000 0.977 100 T CA -0.434 61.672 62.100 0.010 0.000 1.126 100 T CB 0.511 69.339 68.868 -0.068 0.000 0.916 100 T HN 0.294 nan 8.240 nan 0.000 0.529 101 L N 3.934 125.169 121.223 0.020 0.000 2.410 101 L HA 0.321 4.661 4.340 0.001 0.000 0.273 101 L C 0.074 176.852 176.870 -0.153 0.000 1.152 101 L CA 0.524 55.357 54.840 -0.011 0.000 0.855 101 L CB 0.014 42.063 42.059 -0.017 0.000 1.129 101 L HN 0.473 nan 8.230 nan 0.000 0.463 102 L N 3.051 124.055 121.223 -0.365 0.000 2.333 102 L HA 0.439 4.779 4.340 0.001 0.000 0.269 102 L C -0.764 175.863 176.870 -0.405 0.000 1.010 102 L CA -1.033 53.522 54.840 -0.475 0.000 0.818 102 L CB 1.246 42.847 42.059 -0.762 0.000 1.306 102 L HN 0.316 nan 8.230 nan 0.000 0.430 103 Y N 0.743 120.939 120.300 -0.174 0.000 2.526 103 Y HA 0.317 4.867 4.550 0.000 0.000 0.330 103 Y C 1.273 177.109 175.900 -0.107 0.000 1.156 103 Y CA 1.596 59.634 58.100 -0.104 0.000 1.419 103 Y CB 0.894 39.334 38.460 -0.032 0.000 1.250 103 Y HN 0.827 nan 8.280 nan 0.000 0.540 104 G N 1.016 109.818 108.800 0.004 0.000 2.254 104 G HA2 -0.254 3.706 3.960 0.001 0.000 0.225 104 G HA3 -0.254 3.706 3.960 0.001 0.000 0.225 104 G C -0.083 174.890 174.900 0.120 0.000 1.003 104 G CA -0.428 44.685 45.100 0.022 0.000 0.622 104 G HN 0.638 nan 8.290 nan 0.000 0.507 105 H N 1.321 120.373 119.070 -0.030 0.000 2.790 105 H HA 0.618 5.175 4.556 0.000 0.000 0.358 105 H C 0.825 176.171 175.328 0.031 0.000 1.103 105 H CA 0.490 56.539 56.048 0.002 0.000 1.426 105 H CB 1.133 30.899 29.762 0.007 0.000 1.424 105 H HN 0.666 nan 8.280 nan 0.000 0.599 106 A N 3.941 126.857 122.820 0.160 0.000 2.290 106 A HA 0.538 4.858 4.320 0.001 0.000 0.310 106 A C 0.068 177.896 177.584 0.407 0.000 1.202 106 A CA -0.685 51.500 52.037 0.247 0.000 0.837 106 A CB -0.205 18.899 19.000 0.173 0.000 1.139 106 A HN 0.709 nan 8.150 nan 0.000 0.509 107 I N 0.164 120.957 120.570 0.372 0.000 2.562 107 I HA 0.752 4.922 4.170 0.001 0.000 0.301 107 I C -0.931 175.186 176.117 0.000 0.000 1.003 107 I CA -1.143 60.295 61.300 0.230 0.000 1.127 107 I CB 1.765 39.835 38.000 0.116 0.000 1.304 107 I HN 0.449 nan 8.210 nan 0.000 0.446 108 L N 6.191 127.228 121.223 -0.309 0.000 2.280 108 L HA 0.533 4.874 4.340 0.001 0.000 0.287 108 L C -1.177 175.600 176.870 -0.154 0.000 1.023 108 L CA -0.247 54.234 54.840 -0.598 0.000 0.819 108 L CB 1.143 42.543 42.059 -1.099 0.000 1.212 108 L HN 0.623 nan 8.230 nan 0.000 0.420 109 L N 5.820 127.021 121.223 -0.036 0.000 2.283 109 L HA 0.508 4.848 4.340 0.001 0.000 0.281 109 L C 0.093 177.093 176.870 0.216 0.000 1.033 109 L CA -0.351 54.520 54.840 0.050 0.000 0.848 109 L CB 0.921 42.896 42.059 -0.140 0.000 1.226 109 L HN 0.599 nan 8.230 nan 0.000 0.429 110 R N 2.559 123.160 120.500 0.168 0.000 2.234 110 R HA 0.141 4.481 4.340 0.001 0.000 0.324 110 R C 0.023 176.345 176.300 0.037 0.000 1.054 110 R CA -0.544 55.523 56.100 -0.055 0.000 0.912 110 R CB 0.487 30.641 30.300 -0.243 0.000 1.030 110 R HN 0.522 nan 8.270 nan 0.000 0.455 111 H N 4.140 123.144 119.070 -0.109 0.000 3.086 111 H HA 0.013 4.569 4.556 0.000 0.000 0.265 111 H C 0.746 175.884 175.328 -0.317 0.000 1.092 111 H CA 0.496 56.347 56.048 -0.328 0.000 1.487 111 H CB 1.152 30.763 29.762 -0.252 0.000 1.514 111 H HN 0.886 nan 8.280 nan 0.000 0.497 112 A N 4.350 126.818 122.820 -0.587 0.000 1.927 112 A HA -0.295 4.026 4.320 0.001 0.000 0.220 112 A C 2.336 179.699 177.584 -0.369 0.000 1.185 112 A CA 2.425 54.218 52.037 -0.405 0.000 0.639 112 A CB -1.339 17.445 19.000 -0.359 0.000 0.820 112 A HN 0.995 nan 8.150 nan 0.000 0.451 113 H N -1.231 117.519 119.070 -0.534 0.000 2.317 113 H HA 0.073 4.629 4.556 0.001 0.000 0.304 113 H C 2.655 177.912 175.328 -0.119 0.000 1.067 113 H CA 2.337 58.210 56.048 -0.292 0.000 1.352 113 H CB -0.912 28.683 29.762 -0.279 0.000 1.398 113 H HN 0.820 nan 8.280 nan 0.000 0.510 114 S N -1.093 114.619 115.700 0.019 0.000 2.496 114 S HA 0.265 4.735 4.470 0.001 0.000 0.224 114 S C 2.013 176.603 174.600 -0.016 0.000 0.996 114 S CA 1.778 60.022 58.200 0.074 0.000 0.927 114 S CB -0.081 63.224 63.200 0.175 0.000 0.774 114 S HN 1.732 nan 8.310 nan 0.000 0.524 115 R N -0.287 120.161 120.500 -0.087 0.000 3.994 115 R HA -0.190 4.151 4.340 0.001 0.000 0.403 115 R C 0.286 176.428 176.300 -0.263 0.000 1.126 115 R CA 1.708 57.709 56.100 -0.164 0.000 1.143 115 R CB -2.949 27.287 30.300 -0.107 0.000 1.695 115 R HN 0.675 nan 8.270 nan 0.000 0.555 116 M N -1.498 117.992 119.600 -0.184 0.000 2.531 116 M HA 0.793 5.274 4.480 0.001 0.000 0.262 116 M C -0.035 176.073 176.300 -0.319 0.000 1.168 116 M CA -0.932 54.253 55.300 -0.193 0.000 0.926 116 M CB 1.203 33.794 32.600 -0.014 0.000 1.445 116 M HN 0.245 nan 8.290 nan 0.000 0.531 117 Y N 0.263 120.603 120.300 0.067 0.000 2.429 117 Y HA 0.457 5.008 4.550 0.001 0.000 0.342 117 Y C -0.518 175.434 175.900 0.087 0.000 1.004 117 Y CA -0.990 57.149 58.100 0.065 0.000 1.075 117 Y CB 1.231 39.679 38.460 -0.020 0.000 1.214 117 Y HN 0.404 nan 8.280 nan 0.000 0.455 118 L N 3.676 125.053 121.223 0.256 0.000 2.455 118 L HA 0.430 4.770 4.340 0.001 0.000 0.272 118 L C 0.060 177.123 176.870 0.321 0.000 1.174 118 L CA 0.669 55.607 54.840 0.164 0.000 0.869 118 L CB -0.008 41.967 42.059 -0.139 0.000 1.130 118 L HN 0.789 nan 8.230 nan 0.000 0.474 119 S N 3.366 119.258 115.700 0.321 0.000 2.671 119 S HA 0.437 4.907 4.470 0.001 0.000 0.277 119 S C -0.964 173.829 174.600 0.321 0.000 1.165 119 S CA -0.924 57.453 58.200 0.294 0.000 0.822 119 S CB 0.970 64.236 63.200 0.111 0.000 1.150 119 S HN 0.796 nan 8.310 nan 0.000 0.479 120 C N 2.595 121.925 119.300 0.050 0.000 2.223 120 C HA 0.625 5.085 4.460 0.001 0.000 0.324 120 C C 0.038 175.005 174.990 -0.038 0.000 1.196 120 C CA -0.712 58.309 59.018 0.005 0.000 1.628 120 C CB -2.101 25.483 27.740 -0.260 0.000 2.229 120 C HN 0.711 nan 8.230 nan 0.000 0.486 121 L N 5.072 126.327 121.223 0.053 0.000 2.453 121 L HA 0.383 4.724 4.340 0.001 0.000 0.261 121 L C 1.798 178.690 176.870 0.037 0.000 1.179 121 L CA 0.418 55.285 54.840 0.046 0.000 0.813 121 L CB 0.563 42.679 42.059 0.095 0.000 1.110 121 L HN 0.856 nan 8.230 nan 0.000 0.466 122 T N -1.154 113.418 114.554 0.030 0.000 3.129 122 T HA 0.077 4.427 4.350 0.001 0.000 0.251 122 T C 0.797 175.701 174.700 0.341 0.000 1.117 122 T CA 0.656 62.791 62.100 0.057 0.000 1.034 122 T CB -0.389 68.475 68.868 -0.006 0.000 0.968 122 T HN 0.696 nan 8.240 nan 0.000 0.526 123 T N -1.623 113.091 114.554 0.267 0.000 2.912 123 T HA 0.747 5.097 4.350 0.001 0.000 0.280 123 T C -0.202 174.597 174.700 0.164 0.000 0.989 123 T CA -0.638 61.576 62.100 0.191 0.000 0.995 123 T CB 1.804 70.738 68.868 0.110 0.000 1.077 123 T HN 0.047 nan 8.240 nan 0.000 0.531 132 A N 0.648 123.248 122.820 -0.367 0.000 2.454 132 A HA 0.633 4.954 4.320 0.001 0.000 0.260 132 A C -0.262 177.149 177.584 -0.288 0.000 1.106 132 A CA -0.173 51.682 52.037 -0.303 0.000 0.780 132 A CB -0.646 18.271 19.000 -0.139 0.000 1.044 132 A HN 0.808 nan 8.150 nan 0.000 0.498 133 F N 1.653 121.572 119.950 -0.052 0.000 2.399 133 F HA 0.199 4.726 4.527 0.001 0.000 0.342 133 F C 0.849 176.669 175.800 0.034 0.000 1.106 133 F CA -0.060 57.934 58.000 -0.009 0.000 1.196 133 F CB 0.762 39.750 39.000 -0.021 0.000 1.163 133 F HN 0.544 nan 8.300 nan 0.000 0.547 134 D N 1.394 121.939 120.400 0.241 0.000 2.400 134 D HA 0.190 4.830 4.640 0.001 0.000 0.238 134 D C -0.492 175.917 176.300 0.182 0.000 1.157 134 D CA 0.294 54.397 54.000 0.171 0.000 0.889 134 D CB 1.258 42.139 40.800 0.135 0.000 1.199 134 D HN 0.068 nan 8.370 nan 0.000 0.436 135 V N 1.215 121.221 119.914 0.152 0.000 2.444 135 V HA 0.706 4.826 4.120 0.001 0.000 0.294 135 V C 0.796 176.951 176.094 0.101 0.000 1.022 135 V CA -0.330 62.060 62.300 0.150 0.000 0.850 135 V CB 1.450 33.344 31.823 0.119 0.000 0.992 135 V HN 0.704 nan 8.190 nan 0.000 0.426 136 G N 3.964 112.826 108.800 0.103 0.000 2.947 136 G HA2 0.727 4.688 3.960 0.001 0.000 0.293 136 G HA3 0.727 4.688 3.960 0.001 0.000 0.293 136 G C -1.552 173.391 174.900 0.072 0.000 1.243 136 G CA -0.800 44.343 45.100 0.072 0.000 0.802 136 G HN 0.512 nan 8.290 nan 0.000 0.560 137 L N 0.284 121.535 121.223 0.047 0.000 2.331 137 L HA 0.806 5.146 4.340 0.001 0.000 0.275 137 L C 0.484 177.398 176.870 0.073 0.000 1.022 137 L CA -0.723 54.148 54.840 0.052 0.000 0.812 137 L CB 1.626 43.674 42.059 -0.018 0.000 1.257 137 L HN 0.815 nan 8.230 nan 0.000 0.435 138 Q N 0.173 120.041 119.800 0.113 0.000 2.389 138 Q HA 0.591 4.931 4.340 0.001 0.000 0.277 138 Q C 0.048 176.150 176.000 0.171 0.000 1.082 138 Q CA -0.027 55.845 55.803 0.115 0.000 0.810 138 Q CB 1.505 30.301 28.738 0.097 0.000 1.374 138 Q HN 0.779 nan 8.270 nan 0.000 0.422 139 E N 0.387 120.667 120.200 0.133 0.000 2.170 139 E HA 0.028 4.379 4.350 0.001 0.000 0.191 139 E C 0.342 177.057 176.600 0.193 0.000 0.981 139 E CA 0.867 57.360 56.400 0.155 0.000 0.830 139 E CB 0.128 29.882 29.700 0.090 0.000 0.775 139 E HN 0.757 nan 8.360 nan 0.000 0.470 140 D N -1.190 119.278 120.400 0.114 0.000 2.351 140 D HA 0.495 5.135 4.640 0.001 0.000 0.251 140 D C 0.866 177.140 176.300 -0.044 0.000 1.137 140 D CA 0.478 54.509 54.000 0.050 0.000 0.879 140 D CB 1.508 42.323 40.800 0.026 0.000 1.181 140 D HN 0.117 nan 8.370 nan 0.000 0.448 141 A N 2.854 125.593 122.820 -0.135 0.000 1.997 141 A HA 0.102 4.422 4.320 0.001 0.000 0.212 141 A C 1.073 178.608 177.584 -0.081 0.000 1.178 141 A CA 0.752 52.570 52.037 -0.365 0.000 0.698 141 A CB -0.602 18.158 19.000 -0.399 0.000 0.842 141 A HN 0.633 nan 8.150 nan 0.000 0.458 142 T N -1.831 112.719 114.554 -0.007 0.000 2.898 142 T HA 0.506 4.856 4.350 0.001 0.000 0.301 142 T C 0.520 175.244 174.700 0.040 0.000 1.049 142 T CA 0.111 62.235 62.100 0.041 0.000 1.095 142 T CB 0.936 69.810 68.868 0.009 0.000 0.976 142 T HN 1.944 nan 8.240 nan 0.000 0.539 143 G N 1.374 110.194 108.800 0.034 0.000 2.712 143 G HA2 -0.114 3.846 3.960 0.001 0.000 0.686 143 G HA3 -0.114 3.846 3.960 0.001 0.000 0.686 143 G C 0.013 174.954 174.900 0.068 0.000 1.181 143 G CA -0.256 44.850 45.100 0.009 0.000 0.762 143 G HN 0.736 nan 8.290 nan 0.000 0.641 144 E N 0.577 120.768 120.200 -0.015 0.000 2.347 144 E HA 0.109 4.459 4.350 0.001 0.000 0.196 144 E C 2.727 179.310 176.600 -0.029 0.000 1.008 144 E CA 1.049 57.436 56.400 -0.021 0.000 0.852 144 E CB 0.020 29.650 29.700 -0.117 0.000 0.783 144 E HN 0.841 nan 8.360 nan 0.000 0.505 145 A N 0.551 123.325 122.820 -0.076 0.000 1.940 145 A HA -0.194 4.126 4.320 0.001 0.000 0.219 145 A C 2.072 179.527 177.584 -0.215 0.000 1.176 145 A CA 0.995 52.925 52.037 -0.177 0.000 0.631 145 A CB -0.561 18.366 19.000 -0.122 0.000 0.814 145 A HN 0.373 nan 8.150 nan 0.000 0.446 146 C N -2.062 117.179 119.300 -0.098 0.000 2.613 146 C HA 0.187 4.647 4.460 0.001 0.000 0.273 146 C C 0.037 174.824 174.990 -0.338 0.000 1.304 146 C CA -1.053 57.866 59.018 -0.166 0.000 1.702 146 C CB -2.098 25.495 27.740 -0.245 0.000 1.792 146 C HN 0.609 nan 8.230 nan 0.000 0.588 147 W N -0.492 120.624 121.300 -0.308 0.000 2.632 147 W HA 0.522 5.182 4.660 0.001 0.000 0.328 147 W C -0.774 175.487 176.519 -0.431 0.000 1.044 147 W CA -0.586 56.630 57.345 -0.215 0.000 1.225 147 W CB 0.605 29.967 29.460 -0.162 0.000 1.396 147 W HN 0.139 nan 8.180 nan 0.000 0.499 148 W N 1.849 123.242 121.300 0.154 0.000 2.839 148 W HA 0.492 5.152 4.660 0.000 0.000 0.334 148 W C -0.198 176.383 176.519 0.103 0.000 1.064 148 W CA -1.029 56.363 57.345 0.079 0.000 1.236 148 W CB 1.597 31.041 29.460 -0.027 0.000 1.405 148 W HN 0.168 nan 8.180 nan 0.000 0.478 149 T N 0.312 115.050 114.554 0.307 0.000 2.845 149 T HA 0.693 5.043 4.350 0.001 0.000 0.288 149 T C -0.125 174.654 174.700 0.132 0.000 0.980 149 T CA -0.767 61.447 62.100 0.190 0.000 1.071 149 T CB 0.963 69.946 68.868 0.192 0.000 0.941 149 T HN 0.354 nan 8.240 nan 0.000 0.487 150 M N 2.816 122.386 119.600 -0.051 0.000 2.277 150 M HA 0.443 4.924 4.480 0.001 0.000 0.350 150 M C -0.593 175.573 176.300 -0.223 0.000 1.180 150 M CA -0.392 54.880 55.300 -0.047 0.000 1.103 150 M CB 0.859 33.390 32.600 -0.114 0.000 1.577 150 M HN 0.795 nan 8.290 nan 0.000 0.459 151 H N 0.631 119.916 119.070 0.358 0.000 2.961 151 H HA 0.461 5.018 4.556 0.000 0.000 0.371 151 H C -2.485 173.073 175.328 0.385 0.000 1.190 151 H CA -1.406 54.877 56.048 0.393 0.000 1.138 151 H CB 1.498 31.420 29.762 0.267 0.000 1.816 151 H HN 0.378 nan 8.280 nan 0.000 0.551 158 S N 0.260 115.792 115.700 -0.280 0.000 2.599 158 S HA 0.723 5.193 4.470 0.001 0.000 0.287 158 S C 0.080 174.604 174.600 -0.127 0.000 1.105 158 S CA 0.244 58.350 58.200 -0.157 0.000 0.899 158 S CB 1.337 64.501 63.200 -0.061 0.000 1.100 158 S HN 1.571 nan 8.310 nan 0.000 0.482 159 E N -0.238 119.957 120.200 -0.009 0.000 2.366 159 E HA 0.495 4.845 4.350 0.001 0.000 0.266 159 E C 1.247 177.895 176.600 0.080 0.000 1.015 159 E CA 0.144 56.598 56.400 0.089 0.000 0.906 159 E CB -0.373 29.400 29.700 0.122 0.000 0.979 159 E HN 2.484 nan 8.360 nan 0.000 0.443 160 G N 1.974 110.835 108.800 0.100 0.000 2.284 160 G HA2 -0.218 3.742 3.960 0.001 0.000 0.216 160 G HA3 -0.218 3.742 3.960 0.001 0.000 0.216 160 G C 0.482 175.406 174.900 0.041 0.000 1.009 160 G CA 0.156 45.282 45.100 0.043 0.000 0.625 160 G HN 0.708 nan 8.290 nan 0.000 0.501 161 E N 1.230 121.495 120.200 0.109 0.000 2.408 161 E HA 0.378 4.728 4.350 0.001 0.000 0.259 161 E C 0.216 176.935 176.600 0.198 0.000 1.110 161 E CA -0.152 56.331 56.400 0.138 0.000 0.929 161 E CB 0.542 30.324 29.700 0.136 0.000 0.971 161 E HN 0.321 nan 8.360 nan 0.000 0.438 162 K N 0.904 121.383 120.400 0.133 0.000 2.401 162 K HA 0.114 4.435 4.320 0.001 0.000 0.278 162 K C -0.619 176.142 176.600 0.268 0.000 1.018 162 K CA -0.355 55.994 56.287 0.103 0.000 0.981 162 K CB 0.696 33.153 32.500 -0.071 0.000 0.933 162 K HN 0.189 nan 8.250 nan 0.000 0.477 163 V N 4.224 124.181 119.914 0.073 0.000 2.508 163 V HA 0.093 4.213 4.120 0.001 0.000 0.281 163 V C 0.482 176.682 176.094 0.177 0.000 1.041 163 V CA -0.138 62.138 62.300 -0.040 0.000 1.016 163 V CB 0.467 32.096 31.823 -0.324 0.000 0.984 163 V HN 0.638 nan 8.190 nan 0.000 0.478 164 R N 3.024 123.616 120.500 0.153 0.000 2.346 164 R HA 0.504 4.844 4.340 0.001 0.000 0.311 164 R C -0.795 175.496 176.300 -0.016 0.000 0.983 164 R CA -0.686 55.417 56.100 0.005 0.000 0.880 164 R CB 1.744 32.019 30.300 -0.041 0.000 1.100 164 R HN 0.588 nan 8.270 nan 0.000 0.453 165 V N 3.557 123.430 119.914 -0.069 0.000 2.493 165 V HA 0.128 4.248 4.120 0.001 0.000 0.292 165 V C 1.390 177.466 176.094 -0.029 0.000 1.016 165 V CA 1.765 64.043 62.300 -0.038 0.000 1.097 165 V CB 0.531 32.325 31.823 -0.048 0.000 0.947 165 V HN 1.172 nan 8.190 nan 0.000 0.479 166 G N 4.210 113.010 108.800 0.001 0.000 2.259 166 G HA2 -0.183 3.777 3.960 0.001 0.000 0.217 166 G HA3 -0.183 3.777 3.960 0.001 0.000 0.217 166 G C -0.097 174.819 174.900 0.026 0.000 1.001 166 G CA -0.065 45.039 45.100 0.007 0.000 0.627 166 G HN 0.684 nan 8.290 nan 0.000 0.501 167 D N 2.277 122.705 120.400 0.046 0.000 2.414 167 D HA 0.432 5.073 4.640 0.001 0.000 0.242 167 D C 0.299 176.661 176.300 0.104 0.000 1.129 167 D CA 0.012 54.062 54.000 0.083 0.000 0.885 167 D CB 0.600 41.485 40.800 0.142 0.000 1.198 167 D HN 0.169 nan 8.370 nan 0.000 0.437 168 D N 1.178 121.636 120.400 0.097 0.000 2.414 168 D HA 0.197 4.837 4.640 0.001 0.000 0.242 168 D C -0.111 176.297 176.300 0.180 0.000 1.129 168 D CA 0.295 54.358 54.000 0.106 0.000 0.885 168 D CB 0.740 41.576 40.800 0.060 0.000 1.198 168 D HN 0.200 nan 8.370 nan 0.000 0.437 169 L N 1.972 123.320 121.223 0.209 0.000 2.354 169 L HA 0.440 4.781 4.340 0.001 0.000 0.264 169 L C -0.456 176.600 176.870 0.310 0.000 1.008 169 L CA -0.957 54.044 54.840 0.269 0.000 0.819 169 L CB 2.276 44.463 42.059 0.212 0.000 1.339 169 L HN 0.128 nan 8.230 nan 0.000 0.420 170 I N 3.229 124.004 120.570 0.341 0.000 2.355 170 I HA 0.318 4.488 4.170 0.001 0.000 0.288 170 I C -0.638 175.735 176.117 0.427 0.000 0.999 170 I CA -0.416 61.116 61.300 0.386 0.000 1.163 170 I CB 1.520 39.734 38.000 0.357 0.000 1.316 170 I HN 0.331 nan 8.210 nan 0.000 0.454 171 L N 7.605 129.058 121.223 0.384 0.000 2.265 171 L HA 0.423 4.763 4.340 0.001 0.000 0.289 171 L C -0.043 177.127 176.870 0.500 0.000 1.033 171 L CA -0.320 54.719 54.840 0.332 0.000 0.814 171 L CB 1.484 43.546 42.059 0.004 0.000 1.203 171 L HN 0.214 nan 8.230 nan 0.000 0.423 172 V N 2.003 122.223 119.914 0.510 0.000 2.417 172 V HA 0.359 4.479 4.120 0.001 0.000 0.291 172 V C 0.429 176.669 176.094 0.243 0.000 1.024 172 V CA -0.724 61.789 62.300 0.355 0.000 0.861 172 V CB 1.652 33.631 31.823 0.260 0.000 0.985 172 V HN 0.747 nan 8.190 nan 0.000 0.436 173 S N 3.358 119.073 115.700 0.025 0.000 2.498 173 S HA 0.121 4.591 4.470 0.001 0.000 0.281 173 S C 1.163 175.594 174.600 -0.282 0.000 1.265 173 S CA -0.465 57.449 58.200 -0.476 0.000 1.071 173 S CB 0.924 63.770 63.200 -0.590 0.000 0.894 173 S HN 0.505 nan 8.310 nan 0.000 0.491 174 V N 5.496 125.239 119.914 -0.286 0.000 2.407 174 V HA -0.153 3.967 4.120 0.001 0.000 0.248 174 V C 2.535 178.525 176.094 -0.173 0.000 1.055 174 V CA 2.234 64.442 62.300 -0.153 0.000 1.049 174 V CB -1.081 30.682 31.823 -0.101 0.000 0.662 174 V HN 1.001 nan 8.190 nan 0.000 0.455 175 S N 0.865 116.420 115.700 -0.241 0.000 2.345 175 S HA -0.138 4.332 4.470 0.001 0.000 0.219 175 S C 1.992 176.470 174.600 -0.205 0.000 1.031 175 S CA 1.363 59.434 58.200 -0.216 0.000 0.984 175 S CB -0.495 62.555 63.200 -0.250 0.000 0.874 175 S HN 0.683 nan 8.310 nan 0.000 0.451 176 S N 0.471 116.027 115.700 -0.239 0.000 2.511 176 S HA 0.260 4.730 4.470 0.001 0.000 0.214 176 S C 0.314 174.864 174.600 -0.082 0.000 0.997 176 S CA 0.336 58.427 58.200 -0.182 0.000 0.908 176 S CB -0.479 62.569 63.200 -0.254 0.000 0.803 176 S HN 0.549 nan 8.310 nan 0.000 0.504 177 E N 0.109 120.241 120.200 -0.115 0.000 2.637 177 E HA -0.179 4.172 4.350 0.001 0.000 0.265 177 E C -0.315 176.193 176.600 -0.153 0.000 1.073 177 E CA 0.387 56.727 56.400 -0.100 0.000 0.778 177 E CB -1.431 28.241 29.700 -0.046 0.000 1.362 177 E HN 0.607 nan 8.360 nan 0.000 0.413 178 R N -0.037 120.376 120.500 -0.145 0.000 2.664 178 R HA 0.485 4.825 4.340 0.001 0.000 0.286 178 R C -0.650 175.606 176.300 -0.074 0.000 0.967 178 R CA -0.786 55.210 56.100 -0.174 0.000 0.933 178 R CB 0.905 31.151 30.300 -0.090 0.000 1.146 178 R HN -0.018 nan 8.270 nan 0.000 0.468 179 Y N 1.407 121.836 120.300 0.215 0.000 2.309 179 Y HA 0.154 4.704 4.550 0.000 0.000 0.327 179 Y C 0.437 176.526 175.900 0.316 0.000 1.172 179 Y CA -0.755 57.513 58.100 0.280 0.000 1.280 179 Y CB 0.385 38.999 38.460 0.256 0.000 1.234 179 Y HN 0.333 nan 8.280 nan 0.000 0.512 180 L N 4.610 126.100 121.223 0.444 0.000 2.562 180 L HA 0.079 4.420 4.340 0.001 0.000 0.271 180 L C -0.572 176.622 176.870 0.540 0.000 1.167 180 L CA 0.551 55.527 54.840 0.227 0.000 0.917 180 L CB -0.670 41.150 42.059 -0.399 0.000 1.187 180 L HN 0.687 nan 8.230 nan 0.000 0.482 181 H N 3.985 123.268 119.070 0.355 0.000 2.538 181 H HA 0.505 5.061 4.556 0.000 0.000 0.353 181 H C -1.111 174.402 175.328 0.308 0.000 1.109 181 H CA -0.925 55.322 56.048 0.333 0.000 1.192 181 H CB 1.473 31.369 29.762 0.223 0.000 1.555 181 H HN 0.639 nan 8.280 nan 0.000 0.518 182 L N 4.641 125.631 121.223 -0.387 0.000 2.290 182 L HA 0.460 4.800 4.340 0.001 0.000 0.284 182 L C -0.838 175.660 176.870 -0.619 0.000 1.078 182 L CA 0.174 54.795 54.840 -0.364 0.000 0.815 182 L CB 0.704 42.569 42.059 -0.325 0.000 1.162 182 L HN 0.721 nan 8.230 nan 0.000 0.435 183 S N 1.191 116.756 115.700 -0.225 0.000 2.594 183 S HA 0.421 4.891 4.470 0.001 0.000 0.296 183 S C 0.588 175.180 174.600 -0.013 0.000 1.124 183 S CA -0.278 57.876 58.200 -0.076 0.000 1.011 183 S CB 1.480 64.721 63.200 0.069 0.000 1.016 183 S HN 0.684 nan 8.310 nan 0.000 0.485 184 T N 1.949 116.502 114.554 -0.002 0.000 2.857 184 T HA 0.176 4.527 4.350 0.001 0.000 0.266 184 T C 1.264 175.981 174.700 0.027 0.000 1.048 184 T CA 0.924 63.030 62.100 0.010 0.000 1.139 184 T CB -0.853 68.020 68.868 0.008 0.000 0.874 184 T HN 1.815 nan 8.240 nan 0.000 0.455 185 A N 0.924 123.767 122.820 0.038 0.000 2.261 185 A HA 0.143 4.463 4.320 0.001 0.000 0.282 185 A C 1.054 178.657 177.584 0.031 0.000 1.403 185 A CA 1.217 53.279 52.037 0.042 0.000 0.753 185 A CB -2.439 16.591 19.000 0.051 0.000 1.125 185 A HN 1.958 nan 8.150 nan 0.000 0.358 186 S N -1.298 114.417 115.700 0.025 0.000 3.667 186 S HA 0.341 4.811 4.470 0.001 0.000 0.405 186 S C 1.691 176.300 174.600 0.016 0.000 0.913 186 S CA 1.256 59.467 58.200 0.019 0.000 1.288 186 S CB -1.865 61.346 63.200 0.017 0.000 0.905 186 S HN 3.119 nan 8.310 nan 0.000 0.550 187 G N -1.159 107.650 108.800 0.016 0.000 2.458 187 G HA2 0.230 4.191 3.960 0.001 0.000 0.237 187 G HA3 0.230 4.191 3.960 0.001 0.000 0.237 187 G C 0.603 175.513 174.900 0.018 0.000 1.113 187 G CA 1.352 46.461 45.100 0.014 0.000 0.655 187 G HN 2.457 nan 8.290 nan 0.000 0.513 188 E N 1.506 121.719 120.200 0.022 0.000 1.932 188 E HA 0.651 5.001 4.350 0.001 0.000 0.275 188 E C 0.606 177.233 176.600 0.046 0.000 1.159 188 E CA -0.149 56.268 56.400 0.029 0.000 0.905 188 E CB -0.113 29.601 29.700 0.024 0.000 1.059 188 E HN 0.823 nan 8.360 nan 0.000 0.400 189 L N 2.371 123.627 121.223 0.055 0.000 2.704 189 L HA 0.374 4.714 4.340 0.001 0.000 0.279 189 L C 1.130 178.060 176.870 0.100 0.000 1.147 189 L CA 0.309 55.187 54.840 0.064 0.000 0.994 189 L CB -0.385 41.712 42.059 0.063 0.000 1.332 189 L HN 0.814 nan 8.230 nan 0.000 0.471 190 Q N 2.843 122.694 119.800 0.085 0.000 2.359 190 Q HA 0.757 5.097 4.340 0.001 0.000 0.275 190 Q C -0.863 175.200 176.000 0.105 0.000 1.082 190 Q CA -0.622 55.247 55.803 0.110 0.000 0.849 190 Q CB 2.902 31.698 28.738 0.097 0.000 1.377 190 Q HN 0.344 nan 8.270 nan 0.000 0.452 191 V N 1.383 121.370 119.914 0.123 0.000 2.540 191 V HA 0.760 4.880 4.120 0.001 0.000 0.302 191 V C -1.811 174.361 176.094 0.132 0.000 1.035 191 V CA 0.072 62.451 62.300 0.132 0.000 0.873 191 V CB 1.684 33.579 31.823 0.119 0.000 0.992 191 V HN 1.205 nan 8.190 nan 0.000 0.428 192 D N 5.260 125.769 120.400 0.181 0.000 2.732 192 D HA 0.761 5.401 4.640 0.001 0.000 0.292 192 D C -0.701 175.745 176.300 0.243 0.000 1.135 192 D CA -0.327 53.788 54.000 0.193 0.000 1.071 192 D CB 1.944 42.846 40.800 0.171 0.000 1.457 192 D HN 0.796 nan 8.370 nan 0.000 0.547 193 A N -0.106 122.852 122.820 0.229 0.000 2.277 193 A HA 0.667 4.987 4.320 0.001 0.000 0.318 193 A C -0.238 177.385 177.584 0.065 0.000 1.339 193 A CA -0.261 51.913 52.037 0.228 0.000 0.875 193 A CB -0.055 19.108 19.000 0.271 0.000 1.158 193 A HN 0.796 nan 8.150 nan 0.000 0.514 194 S N 0.854 116.559 115.700 0.009 0.000 2.806 194 S HA 0.728 5.198 4.470 0.001 0.000 0.306 194 S C -0.086 174.409 174.600 -0.175 0.000 1.167 194 S CA -0.525 57.510 58.200 -0.275 0.000 0.847 194 S CB 0.329 63.367 63.200 -0.271 0.000 1.216 194 S HN 0.344 nan 8.310 nan 0.000 0.532 195 F N 0.410 120.420 119.950 0.100 0.000 2.780 195 F HA 0.389 4.917 4.527 0.000 0.000 0.299 195 F C 1.048 177.003 175.800 0.259 0.000 1.146 195 F CA -0.112 58.018 58.000 0.217 0.000 1.428 195 F CB -0.262 38.808 39.000 0.118 0.000 1.115 195 F HN 0.156 nan 8.300 nan 0.000 0.583 196 M N 1.885 121.566 119.600 0.135 0.000 2.180 196 M HA 0.207 4.687 4.480 0.001 0.000 0.358 196 M C 0.128 176.496 176.300 0.114 0.000 1.233 196 M CA -0.140 55.150 55.300 -0.016 0.000 1.114 196 M CB 1.068 33.461 32.600 -0.344 0.000 1.594 196 M HN 0.253 nan 8.290 nan 0.000 0.467 197 Q N 1.861 121.671 119.800 0.016 0.000 2.214 197 Q HA 0.752 5.092 4.340 0.001 0.000 0.251 197 Q C -0.845 175.233 176.000 0.130 0.000 0.936 197 Q CA -0.741 55.051 55.803 -0.017 0.000 0.894 197 Q CB 1.372 29.840 28.738 -0.449 0.000 1.252 197 Q HN 0.690 nan 8.270 nan 0.000 0.448 198 T N -0.459 114.198 114.554 0.172 0.000 2.909 198 T HA 0.550 4.900 4.350 0.001 0.000 0.299 198 T C -0.382 174.268 174.700 -0.083 0.000 1.073 198 T CA -0.963 61.121 62.100 -0.026 0.000 0.999 198 T CB 0.857 69.610 68.868 -0.191 0.000 1.098 198 T HN 0.539 nan 8.240 nan 0.000 0.477 199 L N 1.777 122.868 121.223 -0.220 0.000 2.305 199 L HA 0.549 4.889 4.340 0.001 0.000 0.281 199 L C -0.896 175.783 176.870 -0.319 0.000 1.085 199 L CA -0.605 54.160 54.840 -0.125 0.000 0.813 199 L CB 0.518 42.533 42.059 -0.073 0.000 1.157 199 L HN 0.650 nan 8.230 nan 0.000 0.436 200 W N 2.382 123.687 121.300 0.008 0.000 2.736 200 W HA 0.436 5.096 4.660 0.000 0.000 0.335 200 W C -0.275 176.238 176.519 -0.012 0.000 1.059 200 W CA -0.572 56.762 57.345 -0.020 0.000 1.226 200 W CB 1.325 30.755 29.460 -0.052 0.000 1.416 200 W HN 0.325 nan 8.180 nan 0.000 0.505 201 N N 3.116 121.942 118.700 0.210 0.000 2.372 201 N HA 0.425 5.166 4.740 0.001 0.000 0.285 201 N C -1.090 174.485 175.510 0.108 0.000 1.008 201 N CA -0.683 52.438 53.050 0.120 0.000 0.880 201 N CB 1.734 40.257 38.487 0.060 0.000 1.239 201 N HN 0.312 nan 8.380 nan 0.000 0.484 202 M N 1.555 121.196 119.600 0.070 0.000 2.080 202 M HA 0.253 4.733 4.480 0.001 0.000 0.350 202 M C 0.458 176.777 176.300 0.031 0.000 1.143 202 M CA -0.350 54.975 55.300 0.042 0.000 1.064 202 M CB 0.291 32.898 32.600 0.012 0.000 1.429 202 M HN 0.557 nan 8.290 nan 0.000 0.418 203 N N 4.129 122.849 118.700 0.034 0.000 2.362 203 N HA 0.729 5.469 4.740 0.001 0.000 0.298 203 N C -3.014 172.507 175.510 0.019 0.000 1.048 203 N CA -1.767 51.296 53.050 0.021 0.000 0.858 203 N CB 0.901 39.399 38.487 0.019 0.000 1.218 203 N HN 0.205 nan 8.380 nan 0.000 0.488 204 P HA 0.000 nan 4.420 nan 0.000 0.216 204 P CA 0.000 63.105 63.100 0.008 0.000 0.800 204 P CB 0.000 31.703 31.700 0.005 0.000 0.726