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 1e7d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLLTGKLYKE EKQKFYDAQN GKCLICQREL NPDVQANHLD HDHELNGPKA DATA SEQUENCE GKVRGLLCNL CNAAEGQMKH KFNRSGLKGQ GVDYLEWLEN LLTYLKSDYT DATA SEQUENCE QNNIHPNFVG DKSKEFSRLG KEEMMAEMLQ RGFEYNESDT KTQLIASFKK DATA SEQUENCE QLRKSLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 L N 2.446 123.688 121.223 0.033 0.000 2.318 2 L HA 0.595 4.926 4.340 -0.017 0.000 0.277 2 L C -1.142 175.752 176.870 0.039 0.000 1.008 2 L CA -0.433 54.425 54.840 0.029 0.000 0.846 2 L CB 1.401 43.470 42.059 0.017 0.000 1.220 2 L HN 0.637 nan 8.230 nan 0.000 0.423 3 L N 4.556 125.813 121.223 0.057 0.000 2.667 3 L HA 0.025 4.355 4.340 -0.017 0.000 0.278 3 L C 1.089 178.001 176.870 0.069 0.000 1.217 3 L CA 0.413 55.309 54.840 0.093 0.000 0.935 3 L CB -0.119 42.037 42.059 0.163 0.000 1.193 3 L HN 0.747 nan 8.230 nan 0.000 0.493 4 T N -0.088 114.506 114.554 0.068 0.000 2.946 4 T HA 0.357 4.697 4.350 -0.017 0.000 0.295 4 T C 1.310 176.031 174.700 0.035 0.000 1.143 4 T CA -0.130 61.990 62.100 0.034 0.000 0.944 4 T CB 0.854 69.739 68.868 0.028 0.000 1.800 4 T HN 0.529 nan 8.240 nan 0.000 0.590 5 G N -0.048 108.759 108.800 0.012 0.000 2.524 5 G HA2 -0.161 3.789 3.960 -0.017 0.000 0.215 5 G HA3 -0.161 3.789 3.960 -0.017 0.000 0.215 5 G C 1.448 176.382 174.900 0.057 0.000 1.239 5 G CA 0.996 46.100 45.100 0.006 0.000 0.798 5 G HN 0.787 nan 8.290 nan 0.000 0.557 6 K N -0.081 120.349 120.400 0.051 0.000 2.057 6 K HA 0.131 4.441 4.320 -0.017 0.000 0.206 6 K C 2.578 179.226 176.600 0.080 0.000 1.050 6 K CA 0.629 56.950 56.287 0.058 0.000 0.935 6 K CB -0.290 32.231 32.500 0.036 0.000 0.715 6 K HN 0.299 nan 8.250 nan 0.000 0.439 7 L N 0.604 121.876 121.223 0.082 0.000 2.127 7 L HA -0.227 4.103 4.340 -0.017 0.000 0.211 7 L C 2.277 179.216 176.870 0.114 0.000 1.089 7 L CA 1.215 56.105 54.840 0.084 0.000 0.757 7 L CB -0.358 41.746 42.059 0.075 0.000 0.899 7 L HN 0.308 nan 8.230 nan 0.000 0.434 8 Y N 0.793 121.098 120.300 0.008 0.000 2.256 8 Y HA -0.310 4.235 4.550 -0.008 0.000 0.288 8 Y C 2.413 178.318 175.900 0.008 0.000 1.155 8 Y CA 1.745 59.848 58.100 0.004 0.000 1.203 8 Y CB -0.019 38.435 38.460 -0.010 0.000 0.980 8 Y HN 0.076 nan 8.280 nan 0.000 0.530 9 K N -0.298 120.152 120.400 0.084 0.000 2.228 9 K HA -0.091 4.219 4.320 -0.017 0.000 0.202 9 K C 1.662 178.246 176.600 -0.027 0.000 1.051 9 K CA 1.361 57.652 56.287 0.008 0.000 0.960 9 K CB -0.014 32.511 32.500 0.042 0.000 0.743 9 K HN 0.471 nan 8.250 nan 0.000 0.458 10 E N 0.399 120.599 120.200 -0.001 0.000 2.385 10 E HA -0.125 4.215 4.350 -0.017 0.000 0.194 10 E C 1.549 178.161 176.600 0.020 0.000 1.013 10 E CA 0.504 56.910 56.400 0.009 0.000 0.866 10 E CB 0.283 29.997 29.700 0.023 0.000 0.832 10 E HN 0.207 nan 8.360 nan 0.000 0.500 11 E N 1.785 121.985 120.200 -0.000 0.000 2.122 11 E HA -0.077 4.263 4.350 -0.017 0.000 0.190 11 E C 1.636 178.287 176.600 0.085 0.000 0.977 11 E CA 0.959 57.390 56.400 0.052 0.000 0.820 11 E CB 0.204 29.900 29.700 -0.007 0.000 0.770 11 E HN 0.009 nan 8.360 nan 0.000 0.462 12 K N -0.161 120.189 120.400 -0.083 0.000 2.097 12 K HA -0.185 4.125 4.320 -0.017 0.000 0.205 12 K C 2.181 178.838 176.600 0.096 0.000 1.050 12 K CA 1.376 57.631 56.287 -0.053 0.000 0.938 12 K CB -0.058 32.342 32.500 -0.167 0.000 0.718 12 K HN 0.032 nan 8.250 nan 0.000 0.442 13 Q N 1.606 121.438 119.800 0.053 0.000 2.050 13 Q HA -0.133 4.198 4.340 -0.017 0.000 0.202 13 Q C 1.638 177.726 176.000 0.146 0.000 0.980 13 Q CA 1.675 57.526 55.803 0.080 0.000 0.840 13 Q CB 0.062 28.814 28.738 0.022 0.000 0.898 13 Q HN 0.085 nan 8.270 nan 0.000 0.424 14 K N -0.605 119.868 120.400 0.120 0.000 1.980 14 K HA -0.207 4.103 4.320 -0.017 0.000 0.223 14 K C 1.924 178.577 176.600 0.089 0.000 1.052 14 K CA 2.034 58.370 56.287 0.082 0.000 0.974 14 K CB -0.555 31.981 32.500 0.060 0.000 0.734 14 K HN 0.233 nan 8.250 nan 0.000 0.447 15 F N -0.129 119.842 119.950 0.034 0.000 2.202 15 F HA -0.241 4.277 4.527 -0.015 0.000 0.301 15 F C 2.394 178.219 175.800 0.042 0.000 1.082 15 F CA 1.374 59.392 58.000 0.031 0.000 1.313 15 F CB -0.686 38.328 39.000 0.024 0.000 1.024 15 F HN 0.230 nan 8.300 nan 0.000 0.495 16 Y N 1.113 121.504 120.300 0.152 0.000 2.165 16 Y HA -0.277 4.263 4.550 -0.017 0.000 0.286 16 Y C 2.115 178.041 175.900 0.043 0.000 1.155 16 Y CA 2.019 60.167 58.100 0.080 0.000 1.164 16 Y CB -0.465 38.022 38.460 0.045 0.000 0.978 16 Y HN -0.008 nan 8.280 nan 0.000 0.513 17 D N -0.608 119.821 120.400 0.049 0.000 2.213 17 D HA 0.011 4.641 4.640 -0.017 0.000 0.205 17 D C 2.160 178.418 176.300 -0.070 0.000 0.961 17 D CA 1.126 55.118 54.000 -0.013 0.000 0.853 17 D CB -0.344 40.503 40.800 0.078 0.000 0.967 17 D HN 0.436 nan 8.370 nan 0.000 0.496 18 A N 0.533 123.312 122.820 -0.068 0.000 2.066 18 A HA -0.111 4.199 4.320 -0.017 0.000 0.218 18 A C 1.909 179.440 177.584 -0.089 0.000 1.157 18 A CA 0.904 52.884 52.037 -0.095 0.000 0.670 18 A CB -0.265 18.640 19.000 -0.158 0.000 0.804 18 A HN 0.136 nan 8.150 nan 0.000 0.453 19 Q N -0.549 119.196 119.800 -0.091 0.000 2.360 19 Q HA 0.039 4.369 4.340 -0.017 0.000 0.202 19 Q C 0.107 176.009 176.000 -0.164 0.000 0.915 19 Q CA 0.015 55.764 55.803 -0.091 0.000 0.943 19 Q CB 0.046 28.762 28.738 -0.037 0.000 1.064 19 Q HN 0.766 nan 8.270 nan 0.000 0.511 20 N N 0.550 119.127 118.700 -0.205 0.000 2.707 20 N HA -0.246 4.484 4.740 -0.017 0.000 0.253 20 N C 0.340 175.658 175.510 -0.320 0.000 0.998 20 N CA 0.550 53.467 53.050 -0.220 0.000 0.751 20 N CB -1.071 37.345 38.487 -0.118 0.000 0.920 20 N HN 0.586 nan 8.380 nan 0.000 0.539 21 G N -0.331 108.071 108.800 -0.663 0.000 2.179 21 G HA2 -0.311 3.639 3.960 -0.017 0.000 0.257 21 G HA3 -0.311 3.639 3.960 -0.017 0.000 0.257 21 G C -0.194 174.547 174.900 -0.264 0.000 1.010 21 G CA 0.981 45.622 45.100 -0.765 0.000 0.736 21 G HN 0.567 nan 8.290 nan 0.000 0.513 22 K N -0.364 119.924 120.400 -0.188 0.000 2.207 22 K HA 0.522 4.832 4.320 -0.017 0.000 0.255 22 K C 0.435 177.018 176.600 -0.028 0.000 0.941 22 K CA -0.765 55.478 56.287 -0.072 0.000 0.825 22 K CB 1.797 34.262 32.500 -0.058 0.000 1.119 22 K HN 0.344 nan 8.250 nan 0.000 0.430 23 C N 3.513 122.818 119.300 0.008 0.000 2.632 23 C HA 0.122 4.572 4.460 -0.017 0.000 0.415 23 C C 1.861 176.864 174.990 0.023 0.000 1.332 23 C CA -0.510 58.526 59.018 0.030 0.000 1.874 23 C CB -0.785 26.979 27.740 0.040 0.000 2.596 23 C HN 0.759 nan 8.230 nan 0.000 0.590 24 L N 5.325 126.569 121.223 0.035 0.000 2.465 24 L HA 0.133 4.463 4.340 -0.017 0.000 0.224 24 L C 1.582 178.467 176.870 0.026 0.000 1.145 24 L CA 1.517 56.378 54.840 0.035 0.000 0.834 24 L CB -0.472 41.623 42.059 0.061 0.000 0.944 24 L HN 0.791 nan 8.230 nan 0.000 0.451 25 I N -2.492 118.091 120.570 0.023 0.000 3.194 25 I HA -0.103 4.057 4.170 -0.017 0.000 0.271 25 I C 2.127 178.253 176.117 0.015 0.000 1.150 25 I CA 0.756 62.066 61.300 0.017 0.000 1.440 25 I CB -0.149 37.860 38.000 0.016 0.000 1.276 25 I HN 0.317 nan 8.210 nan 0.000 0.457 26 C N -0.433 118.877 119.300 0.017 0.000 2.735 26 C HA 0.234 4.684 4.460 -0.017 0.000 0.271 26 C C 1.262 176.259 174.990 0.012 0.000 1.281 26 C CA -0.315 58.712 59.018 0.015 0.000 1.719 26 C CB 0.311 28.062 27.740 0.019 0.000 2.024 26 C HN 0.642 nan 8.230 nan 0.000 0.566 27 Q N -0.129 119.678 119.800 0.010 0.000 2.429 27 Q HA -0.173 4.157 4.340 -0.017 0.000 0.232 27 Q C -0.085 175.918 176.000 0.004 0.000 0.724 27 Q CA 1.321 57.127 55.803 0.004 0.000 1.287 27 Q CB -1.741 26.997 28.738 -0.000 0.000 1.429 27 Q HN 0.825 nan 8.270 nan 0.000 0.721 28 R N 0.809 121.316 120.500 0.012 0.000 2.546 28 R HA 0.382 4.712 4.340 -0.017 0.000 0.266 28 R C 0.303 176.613 176.300 0.018 0.000 1.086 28 R CA -0.815 55.294 56.100 0.015 0.000 1.160 28 R CB 0.500 30.812 30.300 0.021 0.000 1.138 28 R HN -0.061 nan 8.270 nan 0.000 0.567 29 E N 1.576 121.789 120.200 0.022 0.000 2.498 29 E HA -0.021 4.319 4.350 -0.017 0.000 0.252 29 E C -0.369 176.266 176.600 0.059 0.000 1.025 29 E CA 0.190 56.610 56.400 0.033 0.000 0.938 29 E CB 0.160 29.883 29.700 0.038 0.000 0.947 29 E HN 0.267 nan 8.360 nan 0.000 0.478 30 L N 3.386 124.657 121.223 0.080 0.000 2.473 30 L HA 0.024 4.354 4.340 -0.017 0.000 0.265 30 L C 1.194 178.150 176.870 0.143 0.000 1.243 30 L CA -0.167 54.753 54.840 0.133 0.000 0.822 30 L CB 0.121 42.311 42.059 0.219 0.000 1.101 30 L HN 0.576 nan 8.230 nan 0.000 0.507 31 N N 1.234 120.004 118.700 0.117 0.000 2.412 31 N HA -0.014 4.716 4.740 -0.017 0.000 0.258 31 N C -1.798 173.757 175.510 0.074 0.000 1.236 31 N CA -0.995 52.098 53.050 0.072 0.000 0.882 31 N CB 1.340 39.844 38.487 0.027 0.000 1.066 31 N HN 0.262 nan 8.380 nan 0.000 0.465 32 P HA -0.073 nan 4.420 nan 0.000 0.218 32 P C -0.059 177.183 177.300 -0.097 0.000 1.149 32 P CA 0.884 63.993 63.100 0.015 0.000 0.817 32 P CB 0.098 31.810 31.700 0.019 0.000 0.785 33 D N -0.025 120.329 120.400 -0.076 0.000 2.349 33 D HA -0.016 4.614 4.640 -0.017 0.000 0.266 33 D C 1.288 177.491 176.300 -0.162 0.000 1.293 33 D CA 0.153 54.088 54.000 -0.107 0.000 0.926 33 D CB 0.693 41.453 40.800 -0.066 0.000 1.090 33 D HN -0.192 nan 8.370 nan 0.000 0.502 34 V N 4.160 123.914 119.914 -0.267 0.000 2.515 34 V HA -0.209 3.901 4.120 -0.017 0.000 0.250 34 V C 2.155 178.135 176.094 -0.188 0.000 1.058 34 V CA 1.295 63.377 62.300 -0.363 0.000 1.064 34 V CB -0.308 31.186 31.823 -0.548 0.000 0.675 34 V HN 0.552 nan 8.190 nan 0.000 0.461 35 Q N -0.138 119.579 119.800 -0.139 0.000 2.425 35 Q HA 0.208 4.538 4.340 -0.017 0.000 0.204 35 Q C 2.167 178.103 176.000 -0.106 0.000 0.933 35 Q CA 1.023 56.766 55.803 -0.100 0.000 0.939 35 Q CB -0.193 28.509 28.738 -0.058 0.000 1.044 35 Q HN 0.638 nan 8.270 nan 0.000 0.513 36 A N 1.124 123.876 122.820 -0.113 0.000 2.167 36 A HA -0.024 4.286 4.320 -0.017 0.000 0.214 36 A C 0.831 178.275 177.584 -0.234 0.000 1.151 36 A CA 0.065 52.022 52.037 -0.132 0.000 0.735 36 A CB -0.035 18.919 19.000 -0.076 0.000 0.802 36 A HN 0.196 nan 8.150 nan 0.000 0.467 37 N N 0.621 119.206 118.700 -0.191 0.000 2.483 37 N HA 0.172 4.902 4.740 -0.017 0.000 0.269 37 N C -0.843 174.483 175.510 -0.306 0.000 1.209 37 N CA -0.051 52.885 53.050 -0.190 0.000 0.969 37 N CB 0.256 38.743 38.487 0.001 0.000 1.173 37 N HN 0.366 nan 8.380 nan 0.000 0.475 38 H N 1.038 120.123 119.070 0.025 0.000 2.517 38 H HA 0.186 4.731 4.556 -0.018 0.000 0.317 38 H C -0.263 175.057 175.328 -0.014 0.000 1.080 38 H CA -0.545 55.520 56.048 0.028 0.000 1.301 38 H CB 1.617 31.399 29.762 0.034 0.000 1.425 38 H HN 0.272 nan 8.280 nan 0.000 0.471 39 L N 4.289 125.551 121.223 0.064 0.000 2.356 39 L HA 0.096 4.426 4.340 -0.017 0.000 0.282 39 L C 0.125 177.024 176.870 0.049 0.000 1.132 39 L CA -0.316 54.483 54.840 -0.068 0.000 0.923 39 L CB -0.175 41.740 42.059 -0.239 0.000 1.278 39 L HN 0.540 nan 8.230 nan 0.000 0.436 40 D N 3.601 124.000 120.400 -0.001 0.000 2.414 40 D HA 0.164 4.794 4.640 -0.017 0.000 0.242 40 D C -0.423 175.918 176.300 0.068 0.000 1.129 40 D CA 0.554 54.566 54.000 0.020 0.000 0.885 40 D CB 0.428 41.208 40.800 -0.034 0.000 1.198 40 D HN 0.623 nan 8.370 nan 0.000 0.437 41 H N 0.780 119.846 119.070 -0.007 0.000 3.017 41 H HA 0.310 4.857 4.556 -0.016 0.000 0.346 41 H C -1.465 173.895 175.328 0.054 0.000 1.286 41 H CA -0.992 55.075 56.048 0.031 0.000 1.120 41 H CB 1.039 30.845 29.762 0.074 0.000 1.860 41 H HN 0.288 nan 8.280 nan 0.000 0.542 42 D N 0.164 120.605 120.400 0.069 0.000 2.312 42 D HA 0.088 4.718 4.640 -0.017 0.000 0.252 42 D C 0.520 176.906 176.300 0.142 0.000 1.150 42 D CA 0.070 54.090 54.000 0.034 0.000 0.870 42 D CB 0.664 41.515 40.800 0.084 0.000 1.153 42 D HN 0.487 nan 8.370 nan 0.000 0.457 43 H N 2.158 121.176 119.070 -0.087 0.000 2.470 43 H HA 0.079 4.631 4.556 -0.007 0.000 0.289 43 H C 0.224 175.566 175.328 0.023 0.000 1.033 43 H CA 0.324 56.346 56.048 -0.044 0.000 1.331 43 H CB 0.074 29.790 29.762 -0.076 0.000 1.414 43 H HN 0.525 nan 8.280 nan 0.000 0.545 44 E N 0.583 120.873 120.200 0.150 0.000 2.739 44 E HA -0.136 4.204 4.350 -0.017 0.000 0.278 44 E C 0.627 177.280 176.600 0.087 0.000 0.978 44 E CA 0.414 56.875 56.400 0.101 0.000 0.978 44 E CB 0.651 30.406 29.700 0.091 0.000 0.982 44 E HN 0.373 nan 8.360 nan 0.000 0.469 45 L N 1.805 123.064 121.223 0.061 0.000 2.701 45 L HA 0.139 4.469 4.340 -0.017 0.000 0.238 45 L C 0.455 177.351 176.870 0.044 0.000 1.106 45 L CA 0.025 54.893 54.840 0.048 0.000 0.898 45 L CB 0.182 42.258 42.059 0.029 0.000 1.188 45 L HN 0.316 nan 8.230 nan 0.000 0.508 46 N N 0.760 119.487 118.700 0.046 0.000 2.342 46 N HA 0.548 5.278 4.740 -0.017 0.000 0.293 46 N C 0.090 175.627 175.510 0.045 0.000 1.026 46 N CA 0.566 53.640 53.050 0.040 0.000 0.857 46 N CB 2.361 40.868 38.487 0.034 0.000 1.256 46 N HN 0.164 nan 8.380 nan 0.000 0.484 47 G N 2.498 111.323 108.800 0.041 0.000 2.610 47 G HA2 -0.170 3.780 3.960 -0.017 0.000 0.304 47 G HA3 -0.170 3.780 3.960 -0.017 0.000 0.304 47 G C -2.208 172.719 174.900 0.045 0.000 1.309 47 G CA -0.794 44.331 45.100 0.041 0.000 0.906 47 G HN 0.396 nan 8.290 nan 0.000 0.521 48 P HA 0.157 nan 4.420 nan 0.000 0.233 48 P C 1.297 178.631 177.300 0.055 0.000 1.167 48 P CA 1.045 64.172 63.100 0.046 0.000 0.770 48 P CB 0.083 31.806 31.700 0.039 0.000 0.837 49 K N -0.516 119.921 120.400 0.061 0.000 2.367 49 K HA 0.291 4.601 4.320 -0.017 0.000 0.194 49 K C 0.726 177.380 176.600 0.090 0.000 1.027 49 K CA -0.170 56.160 56.287 0.073 0.000 1.075 49 K CB 0.213 32.755 32.500 0.069 0.000 0.845 49 K HN -0.004 nan 8.250 nan 0.000 0.529 50 A N 1.441 124.312 122.820 0.084 0.000 2.526 50 A HA 0.321 4.631 4.320 -0.017 0.000 0.267 50 A C 1.260 178.913 177.584 0.115 0.000 1.095 50 A CA 0.923 53.018 52.037 0.096 0.000 0.775 50 A CB -0.786 18.257 19.000 0.072 0.000 1.036 50 A HN 0.554 nan 8.150 nan 0.000 0.510 51 G N 1.864 110.770 108.800 0.177 0.000 2.184 51 G HA2 -0.234 3.716 3.960 -0.017 0.000 0.264 51 G HA3 -0.234 3.716 3.960 -0.017 0.000 0.264 51 G C 0.310 175.330 174.900 0.200 0.000 0.975 51 G CA 0.473 45.707 45.100 0.224 0.000 0.642 51 G HN 0.718 nan 8.290 nan 0.000 0.536 52 K N 0.828 121.335 120.400 0.178 0.000 2.412 52 K HA 0.412 4.722 4.320 -0.017 0.000 0.281 52 K C 0.912 177.620 176.600 0.180 0.000 1.027 52 K CA -0.333 56.042 56.287 0.147 0.000 0.989 52 K CB 1.094 33.666 32.500 0.121 0.000 0.935 52 K HN 0.187 nan 8.250 nan 0.000 0.475 53 V N 5.499 125.496 119.914 0.138 0.000 2.529 53 V HA 0.032 4.142 4.120 -0.017 0.000 0.292 53 V C 1.619 177.757 176.094 0.074 0.000 1.028 53 V CA 0.300 62.648 62.300 0.081 0.000 1.074 53 V CB 0.379 32.201 31.823 -0.001 0.000 0.958 53 V HN 0.668 nan 8.190 nan 0.000 0.481 54 R N 3.144 123.653 120.500 0.014 0.000 2.167 54 R HA 0.472 4.802 4.340 -0.017 0.000 0.201 54 R C 0.843 177.172 176.300 0.049 0.000 1.024 54 R CA 0.641 56.777 56.100 0.059 0.000 1.053 54 R CB 0.588 30.914 30.300 0.044 0.000 0.987 54 R HN 0.849 nan 8.270 nan 0.000 0.493 55 G N 0.550 109.221 108.800 -0.214 0.000 2.321 55 G HA2 0.290 4.240 3.960 -0.017 0.000 0.296 55 G HA3 0.290 4.240 3.960 -0.017 0.000 0.296 55 G C -2.318 172.390 174.900 -0.319 0.000 1.287 55 G CA -0.885 44.046 45.100 -0.282 0.000 0.846 55 G HN -0.030 nan 8.290 nan 0.000 0.508 56 L N 1.033 122.190 121.223 -0.110 0.000 2.295 56 L HA 0.718 5.048 4.340 -0.017 0.000 0.281 56 L C -0.189 176.713 176.870 0.053 0.000 1.018 56 L CA -0.566 54.258 54.840 -0.026 0.000 0.841 56 L CB 0.636 42.730 42.059 0.059 0.000 1.218 56 L HN 0.492 nan 8.230 nan 0.000 0.424 57 L N 3.356 124.618 121.223 0.066 0.000 2.400 57 L HA 0.551 4.881 4.340 -0.017 0.000 0.264 57 L C 0.491 177.444 176.870 0.138 0.000 1.061 57 L CA -1.008 53.882 54.840 0.083 0.000 0.799 57 L CB 1.487 43.580 42.059 0.056 0.000 1.240 57 L HN 0.710 nan 8.230 nan 0.000 0.461 58 C N -0.688 118.682 119.300 0.117 0.000 2.560 58 C HA 0.185 4.635 4.460 -0.017 0.000 0.334 58 C C 1.861 176.976 174.990 0.209 0.000 1.404 58 C CA -0.543 58.566 59.018 0.152 0.000 2.410 58 C CB 0.025 27.822 27.740 0.094 0.000 2.268 58 C HN 0.941 nan 8.230 nan 0.000 0.673 59 N N 1.246 120.085 118.700 0.232 0.000 2.120 59 N HA -0.152 4.578 4.740 -0.017 0.000 0.188 59 N C 1.325 176.815 175.510 -0.034 0.000 1.024 59 N CA 1.868 54.990 53.050 0.119 0.000 0.852 59 N CB -0.908 37.705 38.487 0.209 0.000 1.003 59 N HN 0.864 nan 8.380 nan 0.000 0.424 60 L N -0.029 121.203 121.223 0.015 0.000 2.044 60 L HA 0.002 4.332 4.340 -0.017 0.000 0.205 60 L C 2.479 179.340 176.870 -0.014 0.000 1.075 60 L CA 0.830 55.670 54.840 -0.000 0.000 0.747 60 L CB -0.736 41.334 42.059 0.017 0.000 0.903 60 L HN 0.171 nan 8.230 nan 0.000 0.435 61 C N 0.087 119.386 119.300 -0.002 0.000 2.435 61 C HA -0.122 4.328 4.460 -0.017 0.000 0.279 61 C C 2.692 177.662 174.990 -0.034 0.000 1.321 61 C CA 1.231 60.246 59.018 -0.005 0.000 1.752 61 C CB -1.173 26.574 27.740 0.012 0.000 1.959 61 C HN 0.604 nan 8.230 nan 0.000 0.500 62 N N 1.147 119.801 118.700 -0.076 0.000 2.171 62 N HA -0.059 4.671 4.740 -0.017 0.000 0.184 62 N C 1.721 177.146 175.510 -0.140 0.000 1.021 62 N CA 1.712 54.681 53.050 -0.134 0.000 0.854 62 N CB -0.238 38.102 38.487 -0.246 0.000 0.994 62 N HN 0.391 nan 8.380 nan 0.000 0.426 63 A N 0.501 123.236 122.820 -0.142 0.000 1.877 63 A HA 0.010 4.320 4.320 -0.017 0.000 0.216 63 A C 2.369 179.922 177.584 -0.053 0.000 1.186 63 A CA 1.966 53.945 52.037 -0.098 0.000 0.620 63 A CB -1.395 17.557 19.000 -0.080 0.000 0.822 63 A HN 0.451 nan 8.150 nan 0.000 0.443 64 A N -0.394 122.408 122.820 -0.031 0.000 1.865 64 A HA -0.242 4.068 4.320 -0.017 0.000 0.217 64 A C 2.113 179.704 177.584 0.012 0.000 1.191 64 A CA 2.005 54.043 52.037 0.000 0.000 0.623 64 A CB -0.646 18.361 19.000 0.012 0.000 0.826 64 A HN 0.572 nan 8.150 nan 0.000 0.444 65 E N -0.045 120.155 120.200 -0.000 0.000 2.049 65 E HA -0.188 4.152 4.350 -0.017 0.000 0.198 65 E C 2.191 178.781 176.600 -0.016 0.000 1.007 65 E CA 1.720 58.125 56.400 0.009 0.000 0.809 65 E CB -0.728 28.961 29.700 -0.018 0.000 0.749 65 E HN 0.464 nan 8.360 nan 0.000 0.450 66 G N 0.874 109.635 108.800 -0.065 0.000 2.442 66 G HA2 -0.281 3.669 3.960 -0.017 0.000 0.219 66 G HA3 -0.281 3.669 3.960 -0.017 0.000 0.219 66 G C 1.602 176.489 174.900 -0.022 0.000 1.141 66 G CA 0.734 45.786 45.100 -0.080 0.000 0.763 66 G HN 0.220 nan 8.290 nan 0.000 0.554 67 Q N 0.030 119.826 119.800 -0.007 0.000 2.002 67 Q HA -0.017 4.313 4.340 -0.017 0.000 0.204 67 Q C 2.717 178.766 176.000 0.081 0.000 0.988 67 Q CA 1.321 57.144 55.803 0.033 0.000 0.843 67 Q CB -0.528 28.228 28.738 0.029 0.000 0.908 67 Q HN 0.543 nan 8.270 nan 0.000 0.420 68 M N 0.128 119.770 119.600 0.071 0.000 2.149 68 M HA -0.197 4.273 4.480 -0.017 0.000 0.261 68 M C 2.019 178.325 176.300 0.010 0.000 1.064 68 M CA 1.431 56.789 55.300 0.098 0.000 1.102 68 M CB -0.145 32.556 32.600 0.168 0.000 1.369 68 M HN -0.057 nan 8.290 nan 0.000 0.408 69 K N -0.598 119.746 120.400 -0.094 0.000 2.217 69 K HA -0.165 4.145 4.320 -0.017 0.000 0.202 69 K C 1.751 178.280 176.600 -0.119 0.000 1.051 69 K CA 1.407 57.499 56.287 -0.324 0.000 0.952 69 K CB -0.240 32.056 32.500 -0.341 0.000 0.736 69 K HN 0.363 nan 8.250 nan 0.000 0.453 70 H N 0.045 119.051 119.070 -0.106 0.000 2.389 70 H HA 0.059 4.605 4.556 -0.018 0.000 0.299 70 H C 1.295 176.576 175.328 -0.079 0.000 1.081 70 H CA 1.579 57.583 56.048 -0.072 0.000 1.345 70 H CB 0.307 30.044 29.762 -0.042 0.000 1.393 70 H HN -0.043 nan 8.280 nan 0.000 0.520 71 K N -0.029 120.347 120.400 -0.042 0.000 2.103 71 K HA -0.104 4.206 4.320 -0.017 0.000 0.204 71 K C 2.100 178.602 176.600 -0.164 0.000 1.052 71 K CA 0.877 57.109 56.287 -0.090 0.000 0.945 71 K CB -0.854 31.655 32.500 0.014 0.000 0.722 71 K HN 0.301 nan 8.250 nan 0.000 0.443 72 F N 2.876 122.643 119.950 -0.306 0.000 2.134 72 F HA -0.190 4.326 4.527 -0.019 0.000 0.299 72 F C 1.627 177.212 175.800 -0.358 0.000 1.097 72 F CA 1.382 59.131 58.000 -0.419 0.000 1.264 72 F CB -0.128 38.544 39.000 -0.546 0.000 1.001 72 F HN 0.073 nan 8.300 nan 0.000 0.479 73 N N 0.364 118.863 118.700 -0.335 0.000 2.171 73 N HA -0.104 4.626 4.740 -0.017 0.000 0.184 73 N C 1.836 177.125 175.510 -0.368 0.000 1.021 73 N CA 0.968 53.812 53.050 -0.345 0.000 0.854 73 N CB -0.438 37.927 38.487 -0.203 0.000 0.994 73 N HN 0.208 nan 8.380 nan 0.000 0.426 74 R N 1.157 121.432 120.500 -0.375 0.000 2.148 74 R HA 0.012 4.342 4.340 -0.017 0.000 0.227 74 R C 2.230 178.361 176.300 -0.281 0.000 1.103 74 R CA 0.833 56.741 56.100 -0.319 0.000 0.983 74 R CB -1.256 28.841 30.300 -0.339 0.000 0.874 74 R HN 0.426 nan 8.270 nan 0.000 0.451 75 S N -0.605 114.892 115.700 -0.339 0.000 2.383 75 S HA -0.068 4.392 4.470 -0.017 0.000 0.229 75 S C 1.618 176.053 174.600 -0.275 0.000 1.030 75 S CA 1.431 59.449 58.200 -0.303 0.000 1.002 75 S CB -0.235 62.742 63.200 -0.372 0.000 0.829 75 S HN 0.508 nan 8.310 nan 0.000 0.467 76 G N 0.322 108.923 108.800 -0.331 0.000 2.184 76 G HA2 -0.177 3.773 3.960 -0.017 0.000 0.206 76 G HA3 -0.177 3.773 3.960 -0.017 0.000 0.206 76 G C 0.540 175.262 174.900 -0.296 0.000 0.995 76 G CA 0.231 45.176 45.100 -0.259 0.000 0.651 76 G HN 0.469 nan 8.290 nan 0.000 0.511 77 L N -0.012 120.921 121.223 -0.485 0.000 2.131 77 L HA 0.210 4.540 4.340 -0.017 0.000 0.206 77 L C 2.753 179.368 176.870 -0.425 0.000 1.087 77 L CA 1.708 56.261 54.840 -0.478 0.000 0.767 77 L CB -0.260 41.365 42.059 -0.723 0.000 0.917 77 L HN 0.268 nan 8.230 nan 0.000 0.441 78 K N 0.198 120.222 120.400 -0.628 0.000 2.032 78 K HA -0.170 4.140 4.320 -0.017 0.000 0.209 78 K C 2.004 178.516 176.600 -0.146 0.000 1.048 78 K CA 1.519 57.636 56.287 -0.283 0.000 0.927 78 K CB -0.374 31.959 32.500 -0.278 0.000 0.712 78 K HN 0.346 nan 8.250 nan 0.000 0.441 79 G N 1.019 109.710 108.800 -0.181 0.000 2.462 79 G HA2 -0.289 3.661 3.960 -0.017 0.000 0.220 79 G HA3 -0.289 3.661 3.960 -0.017 0.000 0.220 79 G C 1.179 176.032 174.900 -0.078 0.000 1.121 79 G CA 1.052 46.083 45.100 -0.116 0.000 0.758 79 G HN 0.616 nan 8.290 nan 0.000 0.559 80 Q N -0.970 118.779 119.800 -0.084 0.000 2.360 80 Q HA 0.407 4.737 4.340 -0.017 0.000 0.202 80 Q C 1.310 177.305 176.000 -0.007 0.000 0.915 80 Q CA 0.516 56.293 55.803 -0.043 0.000 0.943 80 Q CB 0.299 29.012 28.738 -0.042 0.000 1.064 80 Q HN 0.445 nan 8.270 nan 0.000 0.511 81 G N 0.384 109.185 108.800 0.001 0.000 2.131 81 G HA2 -0.211 3.739 3.960 -0.017 0.000 0.223 81 G HA3 -0.211 3.739 3.960 -0.017 0.000 0.223 81 G C -0.114 174.838 174.900 0.087 0.000 0.990 81 G CA -0.039 45.084 45.100 0.039 0.000 0.671 81 G HN 0.232 nan 8.290 nan 0.000 0.521 82 V N 0.771 120.758 119.914 0.121 0.000 2.607 82 V HA 0.472 4.582 4.120 -0.017 0.000 0.289 82 V C 0.525 176.809 176.094 0.317 0.000 1.053 82 V CA 0.166 62.601 62.300 0.225 0.000 0.996 82 V CB 1.718 33.709 31.823 0.279 0.000 0.995 82 V HN 0.457 nan 8.190 nan 0.000 0.476 83 D N 2.495 123.045 120.400 0.250 0.000 2.277 83 D HA 0.122 4.752 4.640 -0.017 0.000 0.249 83 D C 0.549 176.926 176.300 0.129 0.000 1.134 83 D CA -0.255 53.862 54.000 0.196 0.000 0.863 83 D CB 0.791 41.662 40.800 0.118 0.000 1.143 83 D HN 0.511 nan 8.370 nan 0.000 0.458 84 Y N 4.271 124.468 120.300 -0.171 0.000 2.224 84 Y HA -0.127 4.413 4.550 -0.016 0.000 0.289 84 Y C 1.280 177.040 175.900 -0.233 0.000 1.146 84 Y CA 1.599 59.342 58.100 -0.596 0.000 1.182 84 Y CB -0.141 37.928 38.460 -0.652 0.000 0.983 84 Y HN 0.561 nan 8.280 nan 0.000 0.524 85 L N -0.445 120.636 121.223 -0.238 0.000 2.109 85 L HA -0.157 4.173 4.340 -0.017 0.000 0.207 85 L C 2.420 179.205 176.870 -0.141 0.000 1.086 85 L CA 1.689 56.377 54.840 -0.253 0.000 0.760 85 L CB -0.613 41.371 42.059 -0.124 0.000 0.910 85 L HN 0.167 nan 8.230 nan 0.000 0.437 86 E N -0.339 119.837 120.200 -0.041 0.000 2.077 86 E HA -0.269 4.071 4.350 -0.017 0.000 0.193 86 E C 1.988 178.606 176.600 0.030 0.000 0.989 86 E CA 1.574 57.980 56.400 0.009 0.000 0.800 86 E CB -0.171 29.567 29.700 0.062 0.000 0.746 86 E HN 0.408 nan 8.360 nan 0.000 0.452 87 W N 0.746 121.969 121.300 -0.129 0.000 2.354 87 W HA -0.152 4.499 4.660 -0.015 0.000 0.315 87 W C 1.842 178.281 176.519 -0.133 0.000 1.206 87 W CA 1.371 58.660 57.345 -0.094 0.000 1.290 87 W CB -0.384 29.025 29.460 -0.085 0.000 1.152 87 W HN 0.057 nan 8.180 nan 0.000 0.489 88 L N 0.315 121.537 121.223 -0.001 0.000 2.079 88 L HA -0.259 4.072 4.340 -0.017 0.000 0.210 88 L C 2.478 179.235 176.870 -0.189 0.000 1.081 88 L CA 2.067 56.825 54.840 -0.136 0.000 0.752 88 L CB -0.719 41.173 42.059 -0.280 0.000 0.896 88 L HN 0.102 nan 8.230 nan 0.000 0.433 89 E N -0.121 119.984 120.200 -0.159 0.000 2.047 89 E HA -0.213 4.127 4.350 -0.017 0.000 0.191 89 E C 1.886 178.407 176.600 -0.132 0.000 0.987 89 E CA 1.315 57.643 56.400 -0.121 0.000 0.799 89 E CB 0.170 29.816 29.700 -0.090 0.000 0.752 89 E HN 0.467 nan 8.360 nan 0.000 0.449 90 N N 0.632 119.227 118.700 -0.175 0.000 2.188 90 N HA -0.150 4.580 4.740 -0.017 0.000 0.184 90 N C 1.894 177.240 175.510 -0.272 0.000 1.018 90 N CA 0.658 53.590 53.050 -0.196 0.000 0.858 90 N CB -0.344 38.015 38.487 -0.213 0.000 0.989 90 N HN 0.195 nan 8.380 nan 0.000 0.426 91 L N 0.920 121.862 121.223 -0.468 0.000 2.046 91 L HA -0.028 4.302 4.340 -0.017 0.000 0.208 91 L C 2.019 178.800 176.870 -0.148 0.000 1.077 91 L CA 1.199 55.771 54.840 -0.446 0.000 0.747 91 L CB -0.788 40.827 42.059 -0.741 0.000 0.896 91 L HN 0.034 nan 8.230 nan 0.000 0.432 92 L N -0.782 120.365 121.223 -0.128 0.000 1.994 92 L HA -0.177 4.153 4.340 -0.017 0.000 0.208 92 L C 2.403 179.252 176.870 -0.034 0.000 1.071 92 L CA 2.493 57.297 54.840 -0.061 0.000 0.745 92 L CB -1.146 40.878 42.059 -0.058 0.000 0.892 92 L HN 0.338 nan 8.230 nan 0.000 0.431 93 T N -1.210 113.322 114.554 -0.037 0.000 2.653 93 T HA -0.311 4.029 4.350 -0.017 0.000 0.268 93 T C 1.635 176.348 174.700 0.022 0.000 1.035 93 T CA 2.116 64.209 62.100 -0.013 0.000 1.154 93 T CB -0.640 68.217 68.868 -0.018 0.000 0.862 93 T HN 0.495 nan 8.240 nan 0.000 0.441 94 Y N 1.847 122.084 120.300 -0.105 0.000 2.053 94 Y HA -0.168 4.372 4.550 -0.017 0.000 0.277 94 Y C 2.094 177.963 175.900 -0.052 0.000 1.159 94 Y CA 1.300 59.342 58.100 -0.098 0.000 1.125 94 Y CB -0.770 37.593 38.460 -0.162 0.000 0.969 94 Y HN 0.149 nan 8.280 nan 0.000 0.492 95 L N 0.131 121.281 121.223 -0.121 0.000 2.187 95 L HA -0.229 4.101 4.340 -0.017 0.000 0.213 95 L C 1.980 178.837 176.870 -0.023 0.000 1.100 95 L CA 1.581 56.339 54.840 -0.136 0.000 0.765 95 L CB -0.481 41.570 42.059 -0.012 0.000 0.904 95 L HN 0.223 nan 8.230 nan 0.000 0.437 96 K N -0.169 120.219 120.400 -0.020 0.000 2.417 96 K HA 0.068 4.378 4.320 -0.017 0.000 0.196 96 K C 1.019 177.615 176.600 -0.007 0.000 1.023 96 K CA -0.097 56.185 56.287 -0.008 0.000 1.122 96 K CB 0.257 32.746 32.500 -0.018 0.000 0.850 96 K HN 0.319 nan 8.250 nan 0.000 0.521 97 S N 0.473 116.175 115.700 0.003 0.000 2.606 97 S HA 0.053 4.513 4.470 -0.017 0.000 0.257 97 S C -0.135 174.494 174.600 0.048 0.000 1.327 97 S CA -0.579 57.633 58.200 0.022 0.000 0.984 97 S CB 0.696 63.893 63.200 -0.004 0.000 0.941 97 S HN -0.001 nan 8.310 nan 0.000 0.576 98 D N 0.956 121.369 120.400 0.020 0.000 2.380 98 D HA 0.401 5.031 4.640 -0.017 0.000 0.230 98 D C -0.210 176.106 176.300 0.026 0.000 1.154 98 D CA -0.264 53.707 54.000 -0.049 0.000 0.859 98 D CB 0.337 41.108 40.800 -0.048 0.000 1.045 98 D HN 0.676 nan 8.370 nan 0.000 0.495 99 Y N -0.213 120.034 120.300 -0.088 0.000 2.672 99 Y HA 0.223 4.763 4.550 -0.017 0.000 0.252 99 Y C 0.428 176.284 175.900 -0.073 0.000 1.132 99 Y CA -0.824 57.227 58.100 -0.082 0.000 1.228 99 Y CB -0.656 37.739 38.460 -0.108 0.000 1.310 99 Y HN 0.111 nan 8.280 nan 0.000 0.549 100 T N -0.227 114.166 114.554 -0.267 0.000 2.779 100 T HA 0.348 4.688 4.350 -0.017 0.000 0.296 100 T C 0.208 174.857 174.700 -0.086 0.000 0.938 100 T CA 0.343 62.336 62.100 -0.179 0.000 1.119 100 T CB 1.076 69.815 68.868 -0.214 0.000 0.891 100 T HN 0.604 nan 8.240 nan 0.000 0.526 101 Q N 1.109 120.879 119.800 -0.050 0.000 2.408 101 Q HA -0.136 4.194 4.340 -0.017 0.000 0.195 101 Q C 0.416 176.413 176.000 -0.004 0.000 0.615 101 Q CA 0.534 56.320 55.803 -0.028 0.000 1.337 101 Q CB -1.473 27.245 28.738 -0.033 0.000 1.126 101 Q HN 0.716 nan 8.270 nan 0.000 0.960 102 N N 1.071 119.782 118.700 0.019 0.000 2.268 102 N HA 0.117 4.847 4.740 -0.017 0.000 0.204 102 N C -0.915 174.611 175.510 0.028 0.000 1.124 102 N CA 0.349 53.423 53.050 0.039 0.000 0.838 102 N CB 0.344 38.886 38.487 0.092 0.000 0.994 102 N HN 0.276 nan 8.380 nan 0.000 0.489 103 N N -0.599 118.107 118.700 0.011 0.000 4.530 103 N HA -0.155 4.575 4.740 -0.017 0.000 0.346 103 N C -1.259 174.256 175.510 0.008 0.000 2.050 103 N CA 0.341 53.396 53.050 0.007 0.000 2.835 103 N CB -0.469 38.025 38.487 0.012 0.000 0.390 103 N HN 0.025 nan 8.380 nan 0.000 0.703 104 I N 2.111 122.682 120.570 0.002 0.000 2.354 104 I HA 0.156 4.316 4.170 -0.017 0.000 0.292 104 I C 0.886 177.046 176.117 0.072 0.000 0.989 104 I CA -0.667 60.638 61.300 0.007 0.000 1.188 104 I CB 1.136 39.114 38.000 -0.036 0.000 1.342 104 I HN 0.410 nan 8.210 nan 0.000 0.457 105 H N 8.407 127.496 119.070 0.031 0.000 2.928 105 H HA 0.080 4.626 4.556 -0.016 0.000 0.338 105 H C -1.730 173.662 175.328 0.106 0.000 1.047 105 H CA -1.021 55.065 56.048 0.063 0.000 1.435 105 H CB 1.539 31.339 29.762 0.064 0.000 1.428 105 H HN 0.361 nan 8.280 nan 0.000 0.590 106 P HA -0.113 nan 4.420 nan 0.000 0.221 106 P C 0.744 178.150 177.300 0.177 0.000 1.145 106 P CA 0.975 64.082 63.100 0.012 0.000 0.795 106 P CB 0.391 32.029 31.700 -0.105 0.000 0.775 107 N N -1.733 117.201 118.700 0.391 0.000 2.467 107 N HA -0.029 4.701 4.740 -0.017 0.000 0.184 107 N C 1.133 176.797 175.510 0.257 0.000 1.106 107 N CA 0.209 53.440 53.050 0.302 0.000 0.892 107 N CB -0.805 37.866 38.487 0.306 0.000 0.969 107 N HN 0.158 nan 8.380 nan 0.000 0.454 108 F N 0.900 120.941 119.950 0.151 0.000 2.163 108 F HA -0.057 4.460 4.527 -0.017 0.000 0.297 108 F C 1.940 177.805 175.800 0.107 0.000 1.094 108 F CA 0.690 58.760 58.000 0.117 0.000 1.290 108 F CB -0.273 38.794 39.000 0.112 0.000 1.017 108 F HN -0.215 nan 8.300 nan 0.000 0.483 109 V N 0.810 120.759 119.914 0.058 0.000 2.231 109 V HA -0.323 3.787 4.120 -0.017 0.000 0.248 109 V C 2.795 178.853 176.094 -0.059 0.000 1.054 109 V CA 2.224 64.487 62.300 -0.061 0.000 1.015 109 V CB -1.673 30.151 31.823 0.003 0.000 0.638 109 V HN 0.545 nan 8.190 nan 0.000 0.444 110 G N -0.717 108.087 108.800 0.007 0.000 2.514 110 G HA2 -0.341 3.609 3.960 -0.017 0.000 0.217 110 G HA3 -0.341 3.609 3.960 -0.017 0.000 0.217 110 G C 1.265 176.171 174.900 0.009 0.000 1.198 110 G CA 1.378 46.492 45.100 0.023 0.000 0.780 110 G HN 0.524 nan 8.290 nan 0.000 0.565 111 D N -0.135 120.261 120.400 -0.006 0.000 2.144 111 D HA -0.025 4.605 4.640 -0.017 0.000 0.200 111 D C 2.391 178.666 176.300 -0.042 0.000 0.978 111 D CA 0.894 54.891 54.000 -0.004 0.000 0.833 111 D CB -0.065 40.754 40.800 0.031 0.000 0.961 111 D HN 0.176 nan 8.370 nan 0.000 0.470 112 K N 0.110 120.415 120.400 -0.157 0.000 2.155 112 K HA 0.087 4.397 4.320 -0.017 0.000 0.203 112 K C 1.976 178.621 176.600 0.075 0.000 1.052 112 K CA 0.710 56.921 56.287 -0.127 0.000 0.948 112 K CB -0.236 31.994 32.500 -0.450 0.000 0.728 112 K HN -0.104 nan 8.250 nan 0.000 0.448 113 S N 0.381 116.151 115.700 0.115 0.000 2.368 113 S HA -0.102 4.358 4.470 -0.017 0.000 0.224 113 S C 1.710 176.374 174.600 0.107 0.000 1.029 113 S CA 1.304 59.597 58.200 0.156 0.000 0.988 113 S CB -0.231 63.050 63.200 0.135 0.000 0.838 113 S HN 0.181 nan 8.310 nan 0.000 0.462 114 K N 1.786 122.222 120.400 0.060 0.000 2.103 114 K HA 0.045 4.355 4.320 -0.017 0.000 0.204 114 K C 1.996 178.609 176.600 0.021 0.000 1.052 114 K CA 1.160 57.472 56.287 0.042 0.000 0.945 114 K CB -0.372 32.146 32.500 0.030 0.000 0.722 114 K HN 0.450 nan 8.250 nan 0.000 0.443 115 E N -0.840 119.369 120.200 0.015 0.000 2.049 115 E HA -0.240 4.100 4.350 -0.017 0.000 0.198 115 E C 1.846 178.419 176.600 -0.045 0.000 1.007 115 E CA 1.501 57.897 56.400 -0.008 0.000 0.809 115 E CB -0.334 29.367 29.700 0.002 0.000 0.749 115 E HN 0.334 nan 8.360 nan 0.000 0.450 116 F N 1.473 121.277 119.950 -0.242 0.000 2.171 116 F HA -0.166 4.351 4.527 -0.017 0.000 0.300 116 F C 2.383 178.035 175.800 -0.247 0.000 1.090 116 F CA 1.767 59.543 58.000 -0.374 0.000 1.293 116 F CB -0.332 38.165 39.000 -0.839 0.000 1.013 116 F HN 0.090 nan 8.300 nan 0.000 0.486 117 S N -0.186 115.502 115.700 -0.020 0.000 2.607 117 S HA 0.008 4.468 4.470 -0.017 0.000 0.224 117 S C 1.437 175.964 174.600 -0.121 0.000 0.969 117 S CA 0.052 58.222 58.200 -0.050 0.000 0.927 117 S CB -0.596 62.639 63.200 0.059 0.000 0.772 117 S HN 0.537 nan 8.310 nan 0.000 0.533 118 R N 0.173 120.583 120.500 -0.151 0.000 2.546 118 R HA 0.464 4.794 4.340 -0.017 0.000 0.320 118 R C -0.507 175.688 176.300 -0.174 0.000 1.021 118 R CA -0.168 55.856 56.100 -0.126 0.000 1.088 118 R CB 0.324 30.576 30.300 -0.080 0.000 1.278 118 R HN 0.374 nan 8.270 nan 0.000 0.557 119 L N -0.215 120.837 121.223 -0.285 0.000 2.352 119 L HA 0.468 4.798 4.340 -0.017 0.000 0.269 119 L C 1.087 177.804 176.870 -0.255 0.000 1.034 119 L CA -0.844 53.817 54.840 -0.299 0.000 0.806 119 L CB 1.304 43.090 42.059 -0.454 0.000 1.244 119 L HN 0.116 nan 8.230 nan 0.000 0.447 120 G N 0.279 108.964 108.800 -0.191 0.000 2.699 120 G HA2 -0.010 3.940 3.960 -0.017 0.000 0.246 120 G HA3 -0.010 3.940 3.960 -0.017 0.000 0.246 120 G C 0.633 175.424 174.900 -0.181 0.000 1.219 120 G CA -0.262 44.749 45.100 -0.150 0.000 0.866 120 G HN 0.706 nan 8.290 nan 0.000 0.572 121 K N 0.175 120.497 120.400 -0.129 0.000 2.217 121 K HA -0.091 4.219 4.320 -0.017 0.000 0.202 121 K C 2.307 178.840 176.600 -0.112 0.000 1.051 121 K CA 1.545 57.763 56.287 -0.116 0.000 0.952 121 K CB -0.002 32.459 32.500 -0.065 0.000 0.736 121 K HN 0.706 nan 8.250 nan 0.000 0.453 122 E N 1.002 121.144 120.200 -0.097 0.000 2.046 122 E HA -0.181 4.159 4.350 -0.017 0.000 0.190 122 E C 1.504 178.033 176.600 -0.117 0.000 0.982 122 E CA 1.240 57.589 56.400 -0.086 0.000 0.800 122 E CB -0.497 29.169 29.700 -0.058 0.000 0.756 122 E HN 0.395 nan 8.360 nan 0.000 0.449 123 E N 0.657 120.776 120.200 -0.136 0.000 2.077 123 E HA -0.090 4.250 4.350 -0.017 0.000 0.193 123 E C 2.362 178.840 176.600 -0.202 0.000 0.989 123 E CA 1.481 57.792 56.400 -0.149 0.000 0.800 123 E CB -0.310 29.297 29.700 -0.155 0.000 0.746 123 E HN 0.253 nan 8.360 nan 0.000 0.452 124 M N 0.025 119.442 119.600 -0.306 0.000 2.159 124 M HA -0.171 4.299 4.480 -0.017 0.000 0.263 124 M C 2.343 178.556 176.300 -0.145 0.000 1.063 124 M CA 1.478 56.523 55.300 -0.425 0.000 1.110 124 M CB -0.208 31.982 32.600 -0.683 0.000 1.374 124 M HN 0.128 nan 8.290 nan 0.000 0.411 125 M N -0.380 119.095 119.600 -0.207 0.000 2.175 125 M HA -0.114 4.356 4.480 -0.017 0.000 0.264 125 M C 2.407 178.506 176.300 -0.335 0.000 1.063 125 M CA 1.507 56.583 55.300 -0.373 0.000 1.119 125 M CB -0.362 32.043 32.600 -0.325 0.000 1.377 125 M HN 0.376 nan 8.290 nan 0.000 0.415 126 A N -0.192 122.530 122.820 -0.163 0.000 1.902 126 A HA -0.199 4.111 4.320 -0.017 0.000 0.217 126 A C 1.905 179.463 177.584 -0.042 0.000 1.181 126 A CA 1.943 53.931 52.037 -0.082 0.000 0.623 126 A CB -0.634 18.333 19.000 -0.056 0.000 0.818 126 A HN 0.401 nan 8.150 nan 0.000 0.443 127 E N -0.607 119.580 120.200 -0.022 0.000 2.204 127 E HA -0.081 4.259 4.350 -0.017 0.000 0.195 127 E C 1.943 178.626 176.600 0.138 0.000 0.990 127 E CA 1.208 57.650 56.400 0.069 0.000 0.821 127 E CB -0.226 29.538 29.700 0.106 0.000 0.750 127 E HN 0.679 nan 8.360 nan 0.000 0.477 128 M N -0.683 118.994 119.600 0.128 0.000 2.476 128 M HA 0.049 4.519 4.480 -0.017 0.000 0.262 128 M C 2.054 178.458 176.300 0.173 0.000 1.111 128 M CA 0.457 55.891 55.300 0.223 0.000 1.127 128 M CB 0.122 32.923 32.600 0.335 0.000 1.376 128 M HN 0.163 nan 8.290 nan 0.000 0.465 129 L N 0.331 121.631 121.223 0.127 0.000 2.217 129 L HA -0.149 4.181 4.340 -0.017 0.000 0.211 129 L C 2.512 179.421 176.870 0.065 0.000 1.107 129 L CA 0.974 55.928 54.840 0.191 0.000 0.783 129 L CB -0.147 42.045 42.059 0.221 0.000 0.919 129 L HN 0.252 nan 8.230 nan 0.000 0.442 130 Q N 0.526 120.336 119.800 0.018 0.000 2.020 130 Q HA -0.208 4.122 4.340 -0.017 0.000 0.202 130 Q C 2.130 178.074 176.000 -0.094 0.000 0.982 130 Q CA 1.792 57.583 55.803 -0.020 0.000 0.838 130 Q CB -0.271 28.463 28.738 -0.006 0.000 0.899 130 Q HN 0.581 nan 8.270 nan 0.000 0.423 131 R N -0.744 119.619 120.500 -0.229 0.000 2.299 131 R HA 0.112 4.442 4.340 -0.017 0.000 0.197 131 R C 1.021 177.056 176.300 -0.443 0.000 0.971 131 R CA 0.558 56.363 56.100 -0.491 0.000 1.030 131 R CB 0.241 29.878 30.300 -1.104 0.000 0.932 131 R HN 0.414 nan 8.270 nan 0.000 0.477 132 G N 0.997 109.684 108.800 -0.190 0.000 2.147 132 G HA2 -0.255 3.695 3.960 -0.017 0.000 0.244 132 G HA3 -0.255 3.695 3.960 -0.017 0.000 0.244 132 G C -0.126 174.844 174.900 0.118 0.000 1.005 132 G CA -0.324 44.762 45.100 -0.023 0.000 0.713 132 G HN 0.124 nan 8.290 nan 0.000 0.515 133 F N 1.243 121.260 119.950 0.112 0.000 2.418 133 F HA 0.479 4.996 4.527 -0.017 0.000 0.341 133 F C 1.137 177.034 175.800 0.162 0.000 1.120 133 F CA -1.385 56.679 58.000 0.107 0.000 1.232 133 F CB 0.546 39.609 39.000 0.106 0.000 1.175 133 F HN 0.197 nan 8.300 nan 0.000 0.569 134 E N 1.607 121.984 120.200 0.295 0.000 2.343 134 E HA 0.391 4.731 4.350 -0.017 0.000 0.269 134 E C -1.342 175.401 176.600 0.238 0.000 1.047 134 E CA -0.243 56.250 56.400 0.155 0.000 0.874 134 E CB 1.087 30.822 29.700 0.058 0.000 1.033 134 E HN 0.544 nan 8.360 nan 0.000 0.409 135 Y N -0.481 119.881 120.300 0.103 0.000 2.689 135 Y HA 0.515 5.055 4.550 -0.016 0.000 0.333 135 Y C -1.364 174.581 175.900 0.074 0.000 1.208 135 Y CA -1.137 57.024 58.100 0.101 0.000 1.055 135 Y CB 1.128 39.673 38.460 0.143 0.000 1.304 135 Y HN 0.432 nan 8.280 nan 0.000 0.455 136 N N -0.356 118.507 118.700 0.271 0.000 2.966 136 N HA 0.348 5.078 4.740 -0.017 0.000 0.314 136 N C -0.550 175.121 175.510 0.269 0.000 1.397 136 N CA -0.865 52.281 53.050 0.159 0.000 0.776 136 N CB 2.080 40.614 38.487 0.078 0.000 1.576 136 N HN 0.841 nan 8.380 nan 0.000 0.592 137 E N -0.492 119.803 120.200 0.159 0.000 2.562 137 E HA 0.057 4.397 4.350 -0.017 0.000 0.214 137 E C 0.083 176.732 176.600 0.082 0.000 0.979 137 E CA 0.012 56.491 56.400 0.132 0.000 1.002 137 E CB 0.336 30.107 29.700 0.119 0.000 1.048 137 E HN 0.583 nan 8.360 nan 0.000 0.488 138 S N 0.111 115.853 115.700 0.070 0.000 2.650 138 S HA 0.054 4.514 4.470 -0.017 0.000 0.219 138 S C 0.020 174.653 174.600 0.056 0.000 0.960 138 S CA -0.244 57.986 58.200 0.051 0.000 0.925 138 S CB -0.056 63.167 63.200 0.038 0.000 0.775 138 S HN 0.028 nan 8.310 nan 0.000 0.525 139 D N 3.078 123.525 120.400 0.078 0.000 2.198 139 D HA 0.397 5.028 4.640 -0.017 0.000 0.245 139 D C 0.450 176.792 176.300 0.070 0.000 1.079 139 D CA -0.047 54.003 54.000 0.083 0.000 0.854 139 D CB 1.630 42.504 40.800 0.122 0.000 1.148 139 D HN 0.375 nan 8.370 nan 0.000 0.456 140 T N -1.118 113.471 114.554 0.058 0.000 2.816 140 T HA 0.214 4.554 4.350 -0.017 0.000 0.282 140 T C 1.270 176.002 174.700 0.054 0.000 0.993 140 T CA -0.612 61.515 62.100 0.045 0.000 0.994 140 T CB 1.308 70.197 68.868 0.035 0.000 1.025 140 T HN 0.177 nan 8.240 nan 0.000 0.529 141 K N 0.379 120.800 120.400 0.034 0.000 2.044 141 K HA -0.132 4.178 4.320 -0.017 0.000 0.210 141 K C 2.566 179.211 176.600 0.075 0.000 1.049 141 K CA 2.059 58.365 56.287 0.032 0.000 0.927 141 K CB -0.819 31.675 32.500 -0.011 0.000 0.713 141 K HN 0.736 nan 8.250 nan 0.000 0.443 142 T N 1.353 115.943 114.554 0.059 0.000 2.759 142 T HA -0.211 4.129 4.350 -0.017 0.000 0.269 142 T C 1.850 176.599 174.700 0.081 0.000 1.042 142 T CA 1.371 63.511 62.100 0.067 0.000 1.140 142 T CB -0.226 68.668 68.868 0.043 0.000 0.864 142 T HN 0.308 nan 8.240 nan 0.000 0.455 143 Q N 0.535 120.381 119.800 0.077 0.000 2.030 143 Q HA -0.011 4.319 4.340 -0.017 0.000 0.204 143 Q C 2.420 178.489 176.000 0.114 0.000 0.986 143 Q CA 1.278 57.129 55.803 0.079 0.000 0.843 143 Q CB -0.482 28.300 28.738 0.074 0.000 0.904 143 Q HN 0.466 nan 8.270 nan 0.000 0.420 144 L N 0.258 121.579 121.223 0.164 0.000 2.127 144 L HA -0.211 4.119 4.340 -0.017 0.000 0.211 144 L C 2.230 179.293 176.870 0.322 0.000 1.089 144 L CA 0.895 55.891 54.840 0.260 0.000 0.757 144 L CB -0.390 41.851 42.059 0.303 0.000 0.899 144 L HN 0.285 nan 8.230 nan 0.000 0.434 145 I N -0.263 120.508 120.570 0.335 0.000 2.252 145 I HA -0.243 3.917 4.170 -0.017 0.000 0.245 145 I C 2.705 178.881 176.117 0.099 0.000 1.102 145 I CA 1.206 62.690 61.300 0.307 0.000 1.385 145 I CB -0.489 37.666 38.000 0.258 0.000 1.064 145 I HN 0.176 nan 8.210 nan 0.000 0.414 146 A N -0.643 122.222 122.820 0.075 0.000 2.066 146 A HA -0.133 4.177 4.320 -0.017 0.000 0.218 146 A C 2.437 180.001 177.584 -0.033 0.000 1.157 146 A CA 1.737 53.784 52.037 0.016 0.000 0.670 146 A CB -0.420 18.592 19.000 0.020 0.000 0.804 146 A HN 0.355 nan 8.150 nan 0.000 0.453 147 S N -1.813 113.880 115.700 -0.011 0.000 2.425 147 S HA -0.008 4.452 4.470 -0.017 0.000 0.225 147 S C 1.606 176.080 174.600 -0.209 0.000 1.024 147 S CA 0.811 58.970 58.200 -0.070 0.000 0.951 147 S CB -0.455 62.752 63.200 0.012 0.000 0.796 147 S HN 0.578 nan 8.310 nan 0.000 0.498 148 F N 2.354 122.088 119.950 -0.360 0.000 2.102 148 F HA 0.038 4.555 4.527 -0.017 0.000 0.298 148 F C 2.174 177.679 175.800 -0.491 0.000 1.105 148 F CA 1.865 59.525 58.000 -0.567 0.000 1.239 148 F CB -0.343 37.923 39.000 -1.223 0.000 0.991 148 F HN 0.086 nan 8.300 nan 0.000 0.474 149 K N 0.401 120.640 120.400 -0.267 0.000 2.063 149 K HA -0.249 4.061 4.320 -0.017 0.000 0.208 149 K C 2.342 178.755 176.600 -0.312 0.000 1.048 149 K CA 1.760 57.903 56.287 -0.240 0.000 0.928 149 K CB -0.214 32.243 32.500 -0.071 0.000 0.713 149 K HN 0.238 nan 8.250 nan 0.000 0.442 150 K N 0.533 120.762 120.400 -0.285 0.000 2.001 150 K HA -0.177 4.133 4.320 -0.017 0.000 0.208 150 K C 2.125 178.518 176.600 -0.345 0.000 1.048 150 K CA 1.682 57.821 56.287 -0.247 0.000 0.932 150 K CB 0.047 32.436 32.500 -0.186 0.000 0.715 150 K HN 0.182 nan 8.250 nan 0.000 0.437 151 Q N 0.364 119.831 119.800 -0.556 0.000 2.170 151 Q HA -0.161 4.169 4.340 -0.017 0.000 0.203 151 Q C 2.051 177.585 176.000 -0.777 0.000 0.976 151 Q CA 0.936 56.278 55.803 -0.768 0.000 0.858 151 Q CB -0.064 27.898 28.738 -1.292 0.000 0.907 151 Q HN 0.218 nan 8.270 nan 0.000 0.433 152 L N 1.080 121.815 121.223 -0.813 0.000 1.994 152 L HA -0.183 4.147 4.340 -0.017 0.000 0.208 152 L C 2.117 178.886 176.870 -0.169 0.000 1.071 152 L CA 1.781 56.383 54.840 -0.398 0.000 0.745 152 L CB -0.397 41.306 42.059 -0.593 0.000 0.892 152 L HN 0.025 nan 8.230 nan 0.000 0.431 153 R N -0.424 119.963 120.500 -0.189 0.000 2.094 153 R HA -0.241 4.089 4.340 -0.017 0.000 0.239 153 R C 2.422 178.681 176.300 -0.068 0.000 1.137 153 R CA 2.057 58.102 56.100 -0.093 0.000 0.943 153 R CB -0.464 29.778 30.300 -0.098 0.000 0.850 153 R HN 0.348 nan 8.270 nan 0.000 0.433 154 K N 0.467 120.804 120.400 -0.106 0.000 2.063 154 K HA -0.140 4.170 4.320 -0.017 0.000 0.208 154 K C 2.164 178.754 176.600 -0.017 0.000 1.048 154 K CA 1.849 58.096 56.287 -0.068 0.000 0.928 154 K CB -0.008 32.434 32.500 -0.096 0.000 0.713 154 K HN 0.233 nan 8.250 nan 0.000 0.442 155 S N 0.157 115.866 115.700 0.015 0.000 2.453 155 S HA -0.062 4.398 4.470 -0.017 0.000 0.231 155 S C 1.600 176.240 174.600 0.066 0.000 1.005 155 S CA 0.696 58.949 58.200 0.089 0.000 0.949 155 S CB -0.126 63.209 63.200 0.224 0.000 0.774 155 S HN 0.283 nan 8.310 nan 0.000 0.510 156 L N 0.262 121.517 121.223 0.053 0.000 2.693 156 L HA 0.361 4.691 4.340 -0.017 0.000 0.235 156 L C 1.177 178.065 176.870 0.029 0.000 1.127 156 L CA -0.277 54.595 54.840 0.053 0.000 0.914 156 L CB -0.028 42.087 42.059 0.092 0.000 1.193 156 L HN 0.192 nan 8.230 nan 0.000 0.502 157 K N 0.000 120.410 120.400 0.017 0.000 2.780 157 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 157 K CA 0.000 56.291 56.287 0.006 0.000 0.838 157 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543