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 1dx9_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKIGLFYGTQ TGKTESVAEI IRDEFGNDVV TLHDVSQAEV TDLNDYQYLI DATA SEQUENCE IGCPTANIGE LQSDWEGLYS ELDDVDFNGK LVAYFGTGDQ IGYADNFQDA DATA SEQUENCE IGILEEKISQ RGGKTVGYWS TDGYDFNDSK ALRNGKFVGL ALDEDNQSDL DATA SEQUENCE TDDRIKSWVA QLKSEFGL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.696 176.600 0.160 0.000 0.988 2 K CA 0.000 56.360 56.287 0.122 0.000 0.838 2 K CB 0.000 32.520 32.500 0.033 0.000 1.064 3 K N 0.650 121.134 120.400 0.141 0.000 2.057 3 K HA 0.336 4.657 4.320 0.001 0.000 0.209 3 K C 0.049 176.751 176.600 0.170 0.000 1.028 3 K CA 0.652 56.997 56.287 0.098 0.000 0.950 3 K CB 0.277 32.755 32.500 -0.037 0.000 0.784 3 K HN 0.335 nan 8.250 nan 0.000 0.448 4 I N 0.770 121.357 120.570 0.028 0.000 2.404 4 I HA 0.238 4.409 4.170 0.001 0.000 0.293 4 I C -0.113 175.901 176.117 -0.172 0.000 0.992 4 I CA -0.813 60.443 61.300 -0.073 0.000 1.149 4 I CB 1.966 39.785 38.000 -0.303 0.000 1.315 4 I HN 0.142 nan 8.210 nan 0.000 0.446 5 G N 6.862 115.428 108.800 -0.390 0.000 2.384 5 G HA2 0.552 4.513 3.960 0.001 0.000 0.316 5 G HA3 0.552 4.513 3.960 0.001 0.000 0.316 5 G C -1.009 173.808 174.900 -0.138 0.000 1.160 5 G CA -0.430 44.224 45.100 -0.745 0.000 0.936 5 G HN 0.532 nan 8.290 nan 0.000 0.455 6 L N 3.018 124.197 121.223 -0.072 0.000 2.255 6 L HA 0.583 4.924 4.340 0.001 0.000 0.289 6 L C -1.057 175.889 176.870 0.126 0.000 1.046 6 L CA -0.841 54.088 54.840 0.149 0.000 0.816 6 L CB 0.365 42.521 42.059 0.161 0.000 1.197 6 L HN 0.353 nan 8.230 nan 0.000 0.427 7 F N 5.523 125.645 119.950 0.288 0.000 2.411 7 F HA 0.422 4.950 4.527 0.001 0.000 0.352 7 F C -0.173 175.870 175.800 0.404 0.000 1.123 7 F CA -0.523 57.638 58.000 0.268 0.000 1.044 7 F CB 0.951 40.074 39.000 0.203 0.000 1.135 7 F HN 0.339 nan 8.300 nan 0.000 0.461 8 Y N 0.535 121.031 120.300 0.326 0.000 2.576 8 Y HA 0.963 5.514 4.550 0.001 0.000 0.346 8 Y C -0.451 175.565 175.900 0.193 0.000 1.018 8 Y CA -1.985 56.303 58.100 0.313 0.000 1.050 8 Y CB 1.481 40.058 38.460 0.195 0.000 1.280 8 Y HN 0.657 nan 8.280 nan 0.000 0.474 9 G N 0.198 109.195 108.800 0.329 0.000 2.481 9 G HA2 0.552 4.513 3.960 0.001 0.000 0.315 9 G HA3 0.552 4.513 3.960 0.001 0.000 0.315 9 G C -1.579 173.478 174.900 0.261 0.000 1.231 9 G CA -1.000 44.184 45.100 0.140 0.000 0.968 9 G HN 0.817 nan 8.290 nan 0.000 0.482 10 T N -0.626 114.035 114.554 0.180 0.000 2.923 10 T HA 0.413 4.764 4.350 0.001 0.000 0.311 10 T C 0.293 175.044 174.700 0.085 0.000 1.183 10 T CA -0.447 61.746 62.100 0.155 0.000 1.020 10 T CB 1.977 70.970 68.868 0.208 0.000 1.165 10 T HN 0.490 nan 8.240 nan 0.000 0.482 11 Q N 1.273 121.107 119.800 0.056 0.000 2.423 11 Q HA 0.216 4.557 4.340 0.001 0.000 0.231 11 Q C 1.353 177.373 176.000 0.033 0.000 0.894 11 Q CA 0.292 56.116 55.803 0.036 0.000 0.938 11 Q CB 0.581 29.330 28.738 0.018 0.000 1.079 11 Q HN 0.612 nan 8.270 nan 0.000 0.552 12 T N -1.928 112.645 114.554 0.032 0.000 2.964 12 T HA 0.253 4.604 4.350 0.001 0.000 0.250 12 T C 0.809 175.527 174.700 0.029 0.000 0.982 12 T CA 0.744 62.859 62.100 0.026 0.000 0.959 12 T CB 0.940 69.818 68.868 0.017 0.000 1.141 12 T HN 0.436 nan 8.240 nan 0.000 0.494 13 G N 1.523 110.345 108.800 0.038 0.000 2.205 13 G HA2 -0.172 3.789 3.960 0.001 0.000 0.180 13 G HA3 -0.172 3.789 3.960 0.001 0.000 0.180 13 G C 0.866 175.774 174.900 0.013 0.000 1.004 13 G CA 0.378 45.499 45.100 0.034 0.000 0.670 13 G HN 0.418 nan 8.290 nan 0.000 0.496 14 K N 0.021 120.429 120.400 0.013 0.000 2.057 14 K HA 0.035 4.355 4.320 0.001 0.000 0.206 14 K C 2.487 179.091 176.600 0.007 0.000 1.050 14 K CA 1.696 57.985 56.287 0.003 0.000 0.935 14 K CB -0.251 32.250 32.500 0.002 0.000 0.715 14 K HN 0.256 nan 8.250 nan 0.000 0.439 15 T N 1.061 115.630 114.554 0.027 0.000 2.915 15 T HA -0.149 4.202 4.350 0.001 0.000 0.269 15 T C 1.705 176.366 174.700 -0.065 0.000 1.071 15 T CA 1.211 63.350 62.100 0.065 0.000 1.132 15 T CB -0.047 68.866 68.868 0.076 0.000 0.878 15 T HN 0.360 nan 8.240 nan 0.000 0.479 16 E N 0.839 120.940 120.200 -0.165 0.000 2.047 16 E HA -0.112 4.239 4.350 0.001 0.000 0.191 16 E C 2.232 178.671 176.600 -0.268 0.000 0.987 16 E CA 1.242 57.386 56.400 -0.427 0.000 0.799 16 E CB -0.023 29.586 29.700 -0.150 0.000 0.752 16 E HN 0.348 nan 8.360 nan 0.000 0.449 17 S N 0.247 115.873 115.700 -0.124 0.000 2.368 17 S HA -0.150 4.321 4.470 0.001 0.000 0.225 17 S C 2.028 176.573 174.600 -0.092 0.000 1.030 17 S CA 1.074 59.222 58.200 -0.088 0.000 0.999 17 S CB -0.234 62.937 63.200 -0.049 0.000 0.844 17 S HN 0.350 nan 8.310 nan 0.000 0.459 18 V N 1.902 121.771 119.914 -0.075 0.000 2.626 18 V HA -0.039 4.081 4.120 0.001 0.000 0.252 18 V C 2.217 178.208 176.094 -0.171 0.000 1.067 18 V CA 1.569 63.808 62.300 -0.102 0.000 1.081 18 V CB -0.891 30.895 31.823 -0.061 0.000 0.686 18 V HN 0.446 nan 8.190 nan 0.000 0.468 19 A N -0.105 122.633 122.820 -0.138 0.000 1.933 19 A HA -0.212 4.109 4.320 0.001 0.000 0.218 19 A C 2.036 179.543 177.584 -0.129 0.000 1.175 19 A CA 1.902 53.853 52.037 -0.143 0.000 0.628 19 A CB -0.496 18.316 19.000 -0.314 0.000 0.814 19 A HN 0.714 nan 8.150 nan 0.000 0.444 20 E N -0.264 119.856 120.200 -0.133 0.000 2.107 20 E HA -0.085 4.266 4.350 0.001 0.000 0.191 20 E C 1.851 178.417 176.600 -0.058 0.000 0.982 20 E CA 1.024 57.373 56.400 -0.084 0.000 0.809 20 E CB -0.270 29.383 29.700 -0.078 0.000 0.756 20 E HN 0.704 nan 8.360 nan 0.000 0.459 21 I N 1.162 121.688 120.570 -0.072 0.000 2.179 21 I HA -0.274 3.897 4.170 0.001 0.000 0.242 21 I C 2.402 178.492 176.117 -0.044 0.000 1.088 21 I CA 1.105 62.370 61.300 -0.059 0.000 1.357 21 I CB -0.308 37.647 38.000 -0.074 0.000 1.051 21 I HN 0.096 nan 8.210 nan 0.000 0.409 22 I N 0.471 121.004 120.570 -0.061 0.000 2.163 22 I HA -0.315 3.856 4.170 0.001 0.000 0.243 22 I C 2.849 179.064 176.117 0.164 0.000 1.085 22 I CA 1.237 62.548 61.300 0.018 0.000 1.347 22 I CB -0.552 37.425 38.000 -0.038 0.000 1.044 22 I HN 0.277 nan 8.210 nan 0.000 0.408 23 R N 1.229 121.783 120.500 0.090 0.000 2.091 23 R HA -0.220 4.121 4.340 0.001 0.000 0.238 23 R C 1.581 177.944 176.300 0.106 0.000 1.136 23 R CA 2.202 58.361 56.100 0.098 0.000 0.959 23 R CB -0.466 29.842 30.300 0.012 0.000 0.856 23 R HN 0.342 nan 8.270 nan 0.000 0.437 24 D N 0.597 121.026 120.400 0.049 0.000 2.144 24 D HA -0.117 4.524 4.640 0.001 0.000 0.200 24 D C 1.826 178.139 176.300 0.022 0.000 0.978 24 D CA 0.877 54.893 54.000 0.026 0.000 0.833 24 D CB -0.162 40.636 40.800 -0.003 0.000 0.961 24 D HN 0.258 nan 8.370 nan 0.000 0.470 25 E N -0.105 120.093 120.200 -0.003 0.000 2.204 25 E HA -0.079 4.272 4.350 0.001 0.000 0.194 25 E C 0.309 176.809 176.600 -0.168 0.000 0.989 25 E CA 0.196 56.536 56.400 -0.100 0.000 0.824 25 E CB -0.214 29.382 29.700 -0.173 0.000 0.756 25 E HN 0.318 nan 8.360 nan 0.000 0.477 26 F N 0.970 120.897 119.950 -0.039 0.000 2.619 26 F HA 0.174 4.702 4.527 0.002 0.000 0.350 26 F C 1.680 177.464 175.800 -0.027 0.000 1.259 26 F CA -0.219 57.761 58.000 -0.034 0.000 1.204 26 F CB 0.583 39.566 39.000 -0.028 0.000 1.556 26 F HN -0.093 nan 8.300 nan 0.000 0.650 27 G N 1.352 110.199 108.800 0.079 0.000 2.421 27 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 27 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 27 G C 0.931 175.863 174.900 0.053 0.000 1.143 27 G CA 0.264 45.393 45.100 0.048 0.000 0.784 27 G HN 0.553 nan 8.290 nan 0.000 0.541 28 N N 0.508 119.247 118.700 0.065 0.000 2.275 28 N HA 0.228 4.969 4.740 0.001 0.000 0.236 28 N C -1.126 174.414 175.510 0.050 0.000 1.154 28 N CA -0.185 52.893 53.050 0.046 0.000 0.866 28 N CB 0.949 39.456 38.487 0.033 0.000 1.093 28 N HN 0.089 nan 8.380 nan 0.000 0.515 29 D N 0.072 120.516 120.400 0.073 0.000 2.596 29 D HA 0.227 4.868 4.640 0.001 0.000 0.234 29 D C -0.782 175.524 176.300 0.010 0.000 1.181 29 D CA -0.488 53.533 54.000 0.035 0.000 0.856 29 D CB 2.992 43.821 40.800 0.049 0.000 1.498 29 D HN -0.283 nan 8.370 nan 0.000 0.446 30 V N 1.569 121.464 119.914 -0.031 0.000 2.334 30 V HA 0.220 4.341 4.120 0.001 0.000 0.267 30 V C 0.112 176.162 176.094 -0.074 0.000 1.040 30 V CA -0.585 61.699 62.300 -0.027 0.000 0.866 30 V CB 1.224 33.048 31.823 0.002 0.000 1.019 30 V HN 0.259 nan 8.190 nan 0.000 0.468 31 V N 5.215 125.076 119.914 -0.088 0.000 2.333 31 V HA 0.361 4.481 4.120 0.001 0.000 0.274 31 V C 0.631 176.670 176.094 -0.091 0.000 1.028 31 V CA -0.398 61.823 62.300 -0.132 0.000 0.851 31 V CB 1.687 33.414 31.823 -0.160 0.000 1.000 31 V HN 0.982 nan 8.190 nan 0.000 0.456 32 T N 3.759 118.256 114.554 -0.096 0.000 2.882 32 T HA 0.721 5.072 4.350 0.001 0.000 0.287 32 T C -0.669 173.812 174.700 -0.366 0.000 0.992 32 T CA -0.664 61.333 62.100 -0.172 0.000 1.076 32 T CB 1.433 70.275 68.868 -0.043 0.000 0.961 32 T HN 0.163 nan 8.240 nan 0.000 0.490 33 L N 3.464 124.394 121.223 -0.487 0.000 2.307 33 L HA 0.457 4.798 4.340 0.001 0.000 0.284 33 L C -0.030 176.423 176.870 -0.695 0.000 1.023 33 L CA -0.396 54.232 54.840 -0.354 0.000 0.810 33 L CB 1.101 43.115 42.059 -0.075 0.000 1.231 33 L HN 0.756 nan 8.230 nan 0.000 0.423 34 H N 1.688 120.619 119.070 -0.231 0.000 3.013 34 H HA 0.202 4.759 4.556 0.001 0.000 0.326 34 H C -1.201 173.785 175.328 -0.569 0.000 0.973 34 H CA -0.825 54.967 56.048 -0.428 0.000 1.369 34 H CB 2.110 31.333 29.762 -0.899 0.000 1.598 34 H HN 0.463 nan 8.280 nan 0.000 0.518 35 D N 3.174 123.267 120.400 -0.512 0.000 2.371 35 D HA -0.009 4.632 4.640 0.001 0.000 0.256 35 D C 1.460 177.518 176.300 -0.404 0.000 1.193 35 D CA -0.117 53.439 54.000 -0.741 0.000 0.881 35 D CB 1.518 42.075 40.800 -0.406 0.000 1.143 35 D HN 0.417 nan 8.370 nan 0.000 0.473 36 V N 2.065 121.701 119.914 -0.464 0.000 3.305 36 V HA -0.116 4.005 4.120 0.001 0.000 0.269 36 V C 1.849 177.757 176.094 -0.311 0.000 1.157 36 V CA 1.413 63.461 62.300 -0.419 0.000 1.157 36 V CB -0.850 30.448 31.823 -0.875 0.000 0.772 36 V HN 0.520 nan 8.190 nan 0.000 0.498 37 S N -0.197 115.354 115.700 -0.249 0.000 2.453 37 S HA -0.117 4.353 4.470 0.001 0.000 0.231 37 S C 1.817 176.351 174.600 -0.110 0.000 1.005 37 S CA 0.991 59.100 58.200 -0.152 0.000 0.949 37 S CB -0.307 62.827 63.200 -0.111 0.000 0.774 37 S HN 0.658 nan 8.310 nan 0.000 0.510 38 Q N 0.584 120.317 119.800 -0.112 0.000 2.350 38 Q HA 0.494 4.835 4.340 0.001 0.000 0.225 38 Q C 0.715 176.690 176.000 -0.042 0.000 0.878 38 Q CA 0.562 56.327 55.803 -0.064 0.000 0.935 38 Q CB 0.402 29.109 28.738 -0.051 0.000 1.099 38 Q HN 0.669 nan 8.270 nan 0.000 0.527 39 A N 1.167 123.955 122.820 -0.052 0.000 2.279 39 A HA 0.445 4.766 4.320 0.001 0.000 0.303 39 A C -0.310 177.256 177.584 -0.030 0.000 1.108 39 A CA -0.356 51.684 52.037 0.006 0.000 0.830 39 A CB 0.766 19.827 19.000 0.102 0.000 1.106 39 A HN 0.037 nan 8.150 nan 0.000 0.493 40 E N -0.029 120.167 120.200 -0.007 0.000 2.250 40 E HA 0.329 4.680 4.350 0.001 0.000 0.269 40 E C 0.639 177.203 176.600 -0.060 0.000 1.018 40 E CA -0.639 55.740 56.400 -0.035 0.000 0.873 40 E CB 1.812 31.498 29.700 -0.024 0.000 1.134 40 E HN 0.324 nan 8.360 nan 0.000 0.403 41 V N 1.721 121.592 119.914 -0.072 0.000 2.809 41 V HA -0.178 3.943 4.120 0.001 0.000 0.256 41 V C 1.758 177.783 176.094 -0.115 0.000 1.080 41 V CA 2.367 64.613 62.300 -0.089 0.000 1.102 41 V CB -0.455 31.342 31.823 -0.043 0.000 0.705 41 V HN 0.933 nan 8.190 nan 0.000 0.475 42 T N -3.344 111.154 114.554 -0.093 0.000 3.085 42 T HA -0.094 4.257 4.350 0.001 0.000 0.263 42 T C 1.321 175.962 174.700 -0.098 0.000 1.127 42 T CA 0.916 62.953 62.100 -0.106 0.000 1.103 42 T CB -0.394 68.426 68.868 -0.080 0.000 0.921 42 T HN 0.452 nan 8.240 nan 0.000 0.510 43 D N 1.591 121.953 120.400 -0.063 0.000 2.264 43 D HA 0.045 4.686 4.640 0.001 0.000 0.208 43 D C 1.856 178.164 176.300 0.013 0.000 0.966 43 D CA 0.471 54.485 54.000 0.023 0.000 0.864 43 D CB -0.258 40.638 40.800 0.160 0.000 0.933 43 D HN 0.408 nan 8.370 nan 0.000 0.499 44 L N 0.341 121.431 121.223 -0.222 0.000 2.275 44 L HA -0.103 4.238 4.340 0.001 0.000 0.215 44 L C 1.693 178.485 176.870 -0.130 0.000 1.119 44 L CA 0.694 55.376 54.840 -0.264 0.000 0.790 44 L CB -0.413 41.464 42.059 -0.303 0.000 0.919 44 L HN -0.018 nan 8.230 nan 0.000 0.443 45 N N -0.181 118.411 118.700 -0.180 0.000 2.289 45 N HA -0.166 4.574 4.740 0.001 0.000 0.184 45 N C 0.990 176.397 175.510 -0.171 0.000 1.016 45 N CA 0.871 53.803 53.050 -0.196 0.000 0.872 45 N CB 0.036 38.412 38.487 -0.184 0.000 0.973 45 N HN 0.268 nan 8.380 nan 0.000 0.433 46 D N -0.725 119.553 120.400 -0.203 0.000 2.363 46 D HA -0.033 4.608 4.640 0.001 0.000 0.220 46 D C -0.551 175.340 176.300 -0.680 0.000 0.994 46 D CA 0.872 54.599 54.000 -0.454 0.000 0.890 46 D CB 0.144 40.578 40.800 -0.610 0.000 0.906 46 D HN 0.325 nan 8.370 nan 0.000 0.530 47 Y N -0.222 120.065 120.300 -0.021 0.000 2.477 47 Y HA 0.269 4.820 4.550 0.001 0.000 0.347 47 Y C 1.155 177.011 175.900 -0.073 0.000 0.981 47 Y CA -0.901 57.200 58.100 0.002 0.000 1.033 47 Y CB 1.581 40.092 38.460 0.085 0.000 1.245 47 Y HN -0.387 nan 8.280 nan 0.000 0.455 48 Q N 0.976 120.775 119.800 -0.002 0.000 2.402 48 Q HA 0.101 4.442 4.340 0.001 0.000 0.206 48 Q C -0.904 174.817 176.000 -0.465 0.000 0.919 48 Q CA 0.653 56.294 55.803 -0.269 0.000 0.923 48 Q CB 0.377 28.843 28.738 -0.452 0.000 1.048 48 Q HN 0.672 nan 8.270 nan 0.000 0.515 49 Y N 0.253 120.485 120.300 -0.112 0.000 2.328 49 Y HA 0.500 5.051 4.550 0.001 0.000 0.333 49 Y C -0.212 175.593 175.900 -0.158 0.000 0.958 49 Y CA -0.519 57.369 58.100 -0.354 0.000 1.167 49 Y CB 1.182 39.219 38.460 -0.705 0.000 1.151 49 Y HN -0.191 nan 8.280 nan 0.000 0.470 50 L N 5.068 126.320 121.223 0.049 0.000 2.386 50 L HA 0.640 4.981 4.340 0.001 0.000 0.271 50 L C -0.848 176.106 176.870 0.140 0.000 0.993 50 L CA -0.792 54.112 54.840 0.107 0.000 0.819 50 L CB 2.394 44.518 42.059 0.108 0.000 1.294 50 L HN 0.560 nan 8.230 nan 0.000 0.414 51 I N 4.150 124.835 120.570 0.191 0.000 2.410 51 I HA 0.356 4.527 4.170 0.001 0.000 0.286 51 I C -0.659 175.635 176.117 0.295 0.000 1.009 51 I CA -0.575 60.877 61.300 0.254 0.000 1.111 51 I CB 1.970 40.175 38.000 0.342 0.000 1.262 51 I HN 0.310 nan 8.210 nan 0.000 0.443 52 I N 5.394 126.025 120.570 0.102 0.000 2.312 52 I HA 0.362 4.533 4.170 0.001 0.000 0.290 52 I C 0.713 176.777 176.117 -0.089 0.000 1.008 52 I CA -0.190 61.146 61.300 0.059 0.000 1.226 52 I CB 1.090 38.954 38.000 -0.228 0.000 1.371 52 I HN 0.591 nan 8.210 nan 0.000 0.468 53 G N 5.218 113.946 108.800 -0.119 0.000 2.370 53 G HA2 0.487 4.448 3.960 0.001 0.000 0.317 53 G HA3 0.487 4.448 3.960 0.001 0.000 0.317 53 G C -1.107 173.602 174.900 -0.318 0.000 1.162 53 G CA -0.287 44.304 45.100 -0.848 0.000 0.922 53 G HN 0.670 nan 8.290 nan 0.000 0.454 54 C N 5.773 124.787 119.300 -0.477 0.000 2.607 54 C HA 0.677 5.138 4.460 0.001 0.000 0.350 54 C C -2.467 172.354 174.990 -0.281 0.000 1.101 54 C CA -1.611 57.239 59.018 -0.279 0.000 1.282 54 C CB 1.907 29.332 27.740 -0.523 0.000 1.825 54 C HN 0.631 nan 8.230 nan 0.000 0.460 55 P HA 0.183 nan 4.420 nan 0.000 0.272 55 P C -0.253 176.921 177.300 -0.210 0.000 1.223 55 P CA 0.418 63.407 63.100 -0.184 0.000 0.784 55 P CB 0.494 32.132 31.700 -0.103 0.000 0.923 56 T N 1.582 115.975 114.554 -0.269 0.000 2.831 56 T HA 0.197 4.548 4.350 0.001 0.000 0.291 56 T C 0.786 175.339 174.700 -0.245 0.000 0.981 56 T CA 0.216 62.153 62.100 -0.272 0.000 1.174 56 T CB -0.266 68.403 68.868 -0.331 0.000 0.929 56 T HN 0.508 nan 8.240 nan 0.000 0.532 57 A N 3.535 126.266 122.820 -0.149 0.000 2.520 57 A HA 0.159 4.479 4.320 0.001 0.000 0.245 57 A C 1.656 179.210 177.584 -0.049 0.000 1.072 57 A CA -0.515 51.477 52.037 -0.076 0.000 0.761 57 A CB -0.089 18.896 19.000 -0.025 0.000 1.004 57 A HN 0.886 nan 8.150 nan 0.000 0.499 58 N N 1.828 120.518 118.700 -0.016 0.000 2.149 58 N HA -0.098 4.643 4.740 0.001 0.000 0.188 58 N C 0.010 175.646 175.510 0.210 0.000 1.019 58 N CA 1.706 54.826 53.050 0.118 0.000 0.857 58 N CB -0.214 38.323 38.487 0.085 0.000 0.997 58 N HN 0.647 nan 8.380 nan 0.000 0.426 59 I N -0.938 119.701 120.570 0.114 0.000 2.619 59 I HA 0.460 4.631 4.170 0.001 0.000 0.292 59 I C 0.729 176.882 176.117 0.060 0.000 1.100 59 I CA -0.187 61.167 61.300 0.090 0.000 1.043 59 I CB 1.981 40.018 38.000 0.061 0.000 1.239 59 I HN 0.311 nan 8.210 nan 0.000 0.420 60 G N 4.840 113.671 108.800 0.052 0.000 2.528 60 G HA2 -0.251 3.710 3.960 0.001 0.000 0.262 60 G HA3 -0.251 3.710 3.960 0.001 0.000 0.262 60 G C 0.354 175.264 174.900 0.015 0.000 1.200 60 G CA 0.626 45.740 45.100 0.023 0.000 0.951 60 G HN 0.838 nan 8.290 nan 0.000 0.566 61 E N -1.425 118.760 120.200 -0.026 0.000 2.508 61 E HA 0.531 4.882 4.350 0.001 0.000 0.217 61 E C 0.207 176.749 176.600 -0.095 0.000 0.896 61 E CA -0.314 56.051 56.400 -0.058 0.000 1.118 61 E CB 0.671 30.321 29.700 -0.083 0.000 1.133 61 E HN 0.355 nan 8.360 nan 0.000 0.526 62 L N 2.381 123.555 121.223 -0.081 0.000 2.386 62 L HA 0.256 4.597 4.340 0.001 0.000 0.271 62 L C -0.511 176.362 176.870 0.004 0.000 0.993 62 L CA -0.869 53.932 54.840 -0.065 0.000 0.819 62 L CB 2.092 44.098 42.059 -0.089 0.000 1.294 62 L HN 0.046 nan 8.230 nan 0.000 0.414 63 Q N 1.112 120.934 119.800 0.035 0.000 2.304 63 Q HA -0.022 4.319 4.340 0.001 0.000 0.301 63 Q C 1.090 177.153 176.000 0.105 0.000 1.063 63 Q CA 0.925 56.773 55.803 0.076 0.000 0.947 63 Q CB 1.143 29.954 28.738 0.122 0.000 1.201 63 Q HN 0.897 nan 8.270 nan 0.000 0.389 64 S N 3.522 119.260 115.700 0.064 0.000 2.370 64 S HA -0.199 4.272 4.470 0.001 0.000 0.226 64 S C 0.964 175.592 174.600 0.046 0.000 1.033 64 S CA 1.662 59.891 58.200 0.048 0.000 1.011 64 S CB -0.046 63.171 63.200 0.028 0.000 0.852 64 S HN 0.707 nan 8.310 nan 0.000 0.457 65 D N 0.569 120.981 120.400 0.019 0.000 2.097 65 D HA -0.059 4.582 4.640 0.001 0.000 0.197 65 D C 1.585 177.839 176.300 -0.075 0.000 0.984 65 D CA 1.037 54.999 54.000 -0.063 0.000 0.826 65 D CB -0.528 40.183 40.800 -0.149 0.000 0.973 65 D HN 0.595 nan 8.370 nan 0.000 0.460 66 W N 1.839 123.144 121.300 0.009 0.000 2.342 66 W HA -0.130 4.531 4.660 0.001 0.000 0.297 66 W C 2.490 179.047 176.519 0.062 0.000 1.213 66 W CA 0.885 58.249 57.345 0.032 0.000 1.251 66 W CB -0.060 29.407 29.460 0.011 0.000 1.136 66 W HN 0.080 nan 8.180 nan 0.000 0.526 67 E N -0.275 120.080 120.200 0.258 0.000 2.118 67 E HA -0.178 4.173 4.350 0.001 0.000 0.195 67 E C 2.407 179.111 176.600 0.172 0.000 0.992 67 E CA 1.484 57.986 56.400 0.170 0.000 0.804 67 E CB -0.578 29.170 29.700 0.081 0.000 0.741 67 E HN 0.269 nan 8.360 nan 0.000 0.458 68 G N 0.461 109.327 108.800 0.110 0.000 2.408 68 G HA2 -0.208 3.753 3.960 0.001 0.000 0.217 68 G HA3 -0.208 3.753 3.960 0.001 0.000 0.217 68 G C 1.428 176.377 174.900 0.082 0.000 1.150 68 G CA 0.389 45.532 45.100 0.072 0.000 0.776 68 G HN 0.185 nan 8.290 nan 0.000 0.542 69 L N -0.974 120.304 121.223 0.092 0.000 2.240 69 L HA 0.196 4.537 4.340 0.001 0.000 0.211 69 L C 2.326 179.315 176.870 0.197 0.000 1.106 69 L CA 0.563 55.454 54.840 0.086 0.000 0.793 69 L CB -0.415 41.622 42.059 -0.036 0.000 0.927 69 L HN 0.340 nan 8.230 nan 0.000 0.446 70 Y N 0.141 120.545 120.300 0.173 0.000 2.165 70 Y HA -0.322 4.229 4.550 0.001 0.000 0.286 70 Y C 2.722 178.681 175.900 0.098 0.000 1.155 70 Y CA 1.785 59.980 58.100 0.159 0.000 1.164 70 Y CB -0.254 38.283 38.460 0.129 0.000 0.978 70 Y HN 0.330 nan 8.280 nan 0.000 0.513 71 S N -0.954 114.815 115.700 0.114 0.000 2.481 71 S HA -0.113 4.358 4.470 0.001 0.000 0.231 71 S C 1.386 175.968 174.600 -0.030 0.000 0.996 71 S CA 1.174 59.387 58.200 0.021 0.000 0.942 71 S CB -0.302 62.952 63.200 0.091 0.000 0.768 71 S HN 0.635 nan 8.310 nan 0.000 0.520 72 E N 0.552 120.747 120.200 -0.009 0.000 2.474 72 E HA 0.314 4.665 4.350 0.001 0.000 0.195 72 E C 1.352 177.949 176.600 -0.005 0.000 1.039 72 E CA -0.148 56.247 56.400 -0.008 0.000 0.881 72 E CB -0.083 29.618 29.700 0.002 0.000 0.970 72 E HN 0.464 nan 8.360 nan 0.000 0.486 73 L N 1.037 122.247 121.223 -0.021 0.000 2.275 73 L HA -0.145 4.196 4.340 0.001 0.000 0.215 73 L C 1.398 178.313 176.870 0.074 0.000 1.119 73 L CA 0.827 55.703 54.840 0.060 0.000 0.790 73 L CB -0.066 41.981 42.059 -0.020 0.000 0.919 73 L HN 0.138 nan 8.230 nan 0.000 0.443 74 D N -0.037 120.355 120.400 -0.014 0.000 2.371 74 D HA -0.122 4.519 4.640 0.001 0.000 0.221 74 D C 0.986 177.286 176.300 -0.001 0.000 0.986 74 D CA 0.747 54.745 54.000 -0.003 0.000 0.899 74 D CB 0.116 40.897 40.800 -0.032 0.000 0.902 74 D HN 0.374 nan 8.370 nan 0.000 0.530 75 D N 0.001 120.395 120.400 -0.010 0.000 2.348 75 D HA 0.013 4.654 4.640 0.001 0.000 0.211 75 D C 0.481 176.742 176.300 -0.066 0.000 0.998 75 D CA 0.252 54.232 54.000 -0.033 0.000 0.873 75 D CB 1.049 41.827 40.800 -0.036 0.000 0.925 75 D HN 0.013 nan 8.370 nan 0.000 0.524 76 V N 1.079 120.948 119.914 -0.075 0.000 2.513 76 V HA 0.210 4.331 4.120 0.001 0.000 0.299 76 V C -0.427 175.518 176.094 -0.249 0.000 1.035 76 V CA -0.987 61.171 62.300 -0.237 0.000 0.889 76 V CB 2.239 33.813 31.823 -0.414 0.000 0.988 76 V HN -0.152 nan 8.190 nan 0.000 0.440 77 D N 2.304 122.523 120.400 -0.302 0.000 2.280 77 D HA 0.392 5.033 4.640 0.001 0.000 0.236 77 D C -0.086 176.036 176.300 -0.295 0.000 1.082 77 D CA -0.171 53.725 54.000 -0.174 0.000 0.834 77 D CB 1.012 41.750 40.800 -0.103 0.000 1.100 77 D HN 0.354 nan 8.370 nan 0.000 0.486 78 F N 1.547 121.479 119.950 -0.030 0.000 2.664 78 F HA 0.276 4.804 4.527 0.001 0.000 0.303 78 F C 0.747 176.531 175.800 -0.025 0.000 1.092 78 F CA -0.643 57.340 58.000 -0.028 0.000 1.305 78 F CB -0.375 38.617 39.000 -0.014 0.000 1.054 78 F HN 0.213 nan 8.300 nan 0.000 0.565 79 N N 0.548 119.306 118.700 0.096 0.000 2.411 79 N HA 0.300 5.041 4.740 0.001 0.000 0.265 79 N C 1.130 176.650 175.510 0.017 0.000 1.266 79 N CA 1.503 54.585 53.050 0.053 0.000 0.889 79 N CB 0.364 38.865 38.487 0.023 0.000 1.069 79 N HN 0.419 nan 8.380 nan 0.000 0.476 80 G N 1.495 110.306 108.800 0.019 0.000 2.195 80 G HA2 -0.282 3.678 3.960 0.001 0.000 0.246 80 G HA3 -0.282 3.678 3.960 0.001 0.000 0.246 80 G C -0.071 174.800 174.900 -0.048 0.000 0.984 80 G CA -0.215 44.875 45.100 -0.017 0.000 0.633 80 G HN 0.509 nan 8.290 nan 0.000 0.525 81 K N 0.299 120.694 120.400 -0.009 0.000 2.174 81 K HA 0.642 4.963 4.320 0.001 0.000 0.275 81 K C 0.162 176.755 176.600 -0.012 0.000 1.015 81 K CA -0.504 55.760 56.287 -0.039 0.000 0.933 81 K CB 1.346 33.883 32.500 0.061 0.000 1.025 81 K HN 0.185 nan 8.250 nan 0.000 0.463 82 L N 2.912 124.084 121.223 -0.085 0.000 2.275 82 L HA 0.369 4.710 4.340 0.001 0.000 0.288 82 L C -0.653 176.283 176.870 0.110 0.000 1.046 82 L CA -0.969 53.904 54.840 0.055 0.000 0.805 82 L CB 1.295 43.421 42.059 0.111 0.000 1.193 82 L HN 0.255 nan 8.230 nan 0.000 0.426 83 V N 2.454 122.447 119.914 0.132 0.000 2.483 83 V HA 0.726 4.847 4.120 0.001 0.000 0.297 83 V C 0.059 176.126 176.094 -0.046 0.000 1.027 83 V CA -0.559 61.738 62.300 -0.005 0.000 0.855 83 V CB 1.567 33.307 31.823 -0.139 0.000 0.995 83 V HN 0.852 nan 8.190 nan 0.000 0.424 84 A N 4.199 126.986 122.820 -0.055 0.000 2.337 84 A HA 0.960 5.281 4.320 0.001 0.000 0.331 84 A C -1.554 175.972 177.584 -0.097 0.000 1.137 84 A CA -0.492 51.569 52.037 0.040 0.000 0.807 84 A CB 1.165 20.203 19.000 0.064 0.000 1.250 84 A HN 0.732 nan 8.150 nan 0.000 0.468 85 Y N -0.035 120.485 120.300 0.366 0.000 2.462 85 Y HA 0.632 5.183 4.550 0.001 0.000 0.346 85 Y C -0.429 175.558 175.900 0.145 0.000 0.976 85 Y CA -0.723 57.482 58.100 0.175 0.000 1.044 85 Y CB 2.024 40.449 38.460 -0.058 0.000 1.230 85 Y HN 0.755 nan 8.280 nan 0.000 0.455 86 F N -0.541 119.376 119.950 -0.054 0.000 2.626 86 F HA 1.030 5.558 4.527 0.002 0.000 0.311 86 F C -0.613 175.018 175.800 -0.280 0.000 1.088 86 F CA -1.448 56.330 58.000 -0.369 0.000 0.949 86 F CB 1.802 40.466 39.000 -0.561 0.000 1.322 86 F HN 0.634 nan 8.300 nan 0.000 0.461 87 G N 0.128 108.707 108.800 -0.370 0.000 2.698 87 G HA2 0.569 4.530 3.960 0.001 0.000 0.293 87 G HA3 0.569 4.530 3.960 0.001 0.000 0.293 87 G C -1.662 173.051 174.900 -0.312 0.000 1.437 87 G CA -0.543 44.311 45.100 -0.409 0.000 0.852 87 G HN 1.018 nan 8.290 nan 0.000 0.499 88 T N -1.830 112.579 114.554 -0.242 0.000 2.925 88 T HA 0.883 5.234 4.350 0.001 0.000 0.285 88 T C 0.294 174.865 174.700 -0.215 0.000 1.021 88 T CA -0.186 61.811 62.100 -0.171 0.000 1.042 88 T CB 2.111 70.930 68.868 -0.080 0.000 1.037 88 T HN 1.814 nan 8.240 nan 0.000 0.481 89 G N 0.291 109.031 108.800 -0.099 0.000 2.601 89 G HA2 0.463 4.424 3.960 0.001 0.000 0.291 89 G HA3 0.463 4.424 3.960 0.001 0.000 0.291 89 G C -2.090 172.954 174.900 0.239 0.000 1.456 89 G CA -0.799 44.285 45.100 -0.026 0.000 0.804 89 G HN 0.743 nan 8.290 nan 0.000 0.499 90 D N 0.347 120.860 120.400 0.189 0.000 2.443 90 D HA 0.193 4.833 4.640 0.001 0.000 0.221 90 D C 1.580 178.011 176.300 0.217 0.000 1.097 90 D CA -0.556 53.572 54.000 0.215 0.000 0.865 90 D CB 1.395 42.335 40.800 0.234 0.000 1.034 90 D HN 0.494 nan 8.370 nan 0.000 0.511 91 Q N 3.209 122.979 119.800 -0.050 0.000 2.369 91 Q HA -0.096 4.245 4.340 0.001 0.000 0.206 91 Q C 0.718 176.670 176.000 -0.080 0.000 0.963 91 Q CA 0.634 56.188 55.803 -0.415 0.000 0.894 91 Q CB 0.273 28.518 28.738 -0.823 0.000 0.965 91 Q HN 0.389 nan 8.270 nan 0.000 0.475 92 I N 1.039 121.618 120.570 0.015 0.000 2.512 92 I HA 0.049 4.220 4.170 0.001 0.000 0.247 92 I C 2.415 178.575 176.117 0.072 0.000 1.094 92 I CA 1.374 62.697 61.300 0.039 0.000 1.427 92 I CB -1.497 36.523 38.000 0.032 0.000 1.149 92 I HN 0.324 nan 8.210 nan 0.000 0.438 93 G N -0.408 108.469 108.800 0.128 0.000 2.448 93 G HA2 -0.208 3.753 3.960 0.001 0.000 0.218 93 G HA3 -0.208 3.753 3.960 0.001 0.000 0.218 93 G C 0.520 175.434 174.900 0.023 0.000 1.135 93 G CA 0.365 45.524 45.100 0.098 0.000 0.784 93 G HN 0.338 nan 8.290 nan 0.000 0.543 94 Y N 0.339 120.684 120.300 0.075 0.000 2.631 94 Y HA 0.570 5.121 4.550 0.002 0.000 0.361 94 Y C 1.584 177.566 175.900 0.137 0.000 0.941 94 Y CA -0.879 57.282 58.100 0.103 0.000 1.327 94 Y CB 0.569 39.104 38.460 0.124 0.000 1.299 94 Y HN 0.151 nan 8.280 nan 0.000 0.578 95 A N -0.618 122.313 122.820 0.185 0.000 2.067 95 A HA -0.111 4.209 4.320 0.001 0.000 0.219 95 A C 1.525 179.247 177.584 0.232 0.000 1.158 95 A CA 1.698 53.845 52.037 0.182 0.000 0.661 95 A CB -0.049 19.010 19.000 0.098 0.000 0.801 95 A HN 0.390 nan 8.150 nan 0.000 0.452 96 D N -0.884 119.626 120.400 0.182 0.000 2.349 96 D HA 0.057 4.698 4.640 0.001 0.000 0.214 96 D C -0.091 176.324 176.300 0.192 0.000 1.063 96 D CA 0.429 54.530 54.000 0.167 0.000 0.847 96 D CB -0.021 40.836 40.800 0.094 0.000 0.933 96 D HN 0.547 nan 8.370 nan 0.000 0.513 97 N N -0.347 118.498 118.700 0.243 0.000 2.390 97 N HA 0.062 4.803 4.740 0.001 0.000 0.259 97 N C -0.702 174.933 175.510 0.209 0.000 1.395 97 N CA -0.389 52.782 53.050 0.203 0.000 0.852 97 N CB 0.577 39.181 38.487 0.197 0.000 1.371 97 N HN -0.093 nan 8.380 nan 0.000 0.491 98 F N 2.917 122.909 119.950 0.070 0.000 2.519 98 F HA 0.073 4.601 4.527 0.001 0.000 0.375 98 F C 0.661 176.346 175.800 -0.192 0.000 1.084 98 F CA 0.424 58.392 58.000 -0.055 0.000 1.147 98 F CB 0.226 39.191 39.000 -0.059 0.000 1.088 98 F HN 0.175 nan 8.300 nan 0.000 0.555 99 Q N 2.992 122.425 119.800 -0.613 0.000 2.503 99 Q HA -0.281 4.060 4.340 0.001 0.000 0.267 99 Q C 0.857 176.640 176.000 -0.363 0.000 1.030 99 Q CA 1.151 56.557 55.803 -0.661 0.000 1.041 99 Q CB -1.957 26.171 28.738 -1.018 0.000 1.406 99 Q HN 0.765 nan 8.270 nan 0.000 0.524 100 D N -0.044 120.226 120.400 -0.216 0.000 2.149 100 D HA -0.074 4.567 4.640 0.001 0.000 0.198 100 D C 1.759 177.942 176.300 -0.196 0.000 0.990 100 D CA 1.634 55.546 54.000 -0.146 0.000 0.839 100 D CB -0.029 40.728 40.800 -0.072 0.000 0.948 100 D HN 0.531 nan 8.370 nan 0.000 0.460 101 A N 0.994 123.675 122.820 -0.232 0.000 1.865 101 A HA -0.164 4.156 4.320 0.001 0.000 0.217 101 A C 2.300 179.699 177.584 -0.309 0.000 1.191 101 A CA 1.702 53.586 52.037 -0.255 0.000 0.623 101 A CB -0.932 17.916 19.000 -0.253 0.000 0.826 101 A HN 0.439 nan 8.150 nan 0.000 0.444 102 I N -2.586 117.778 120.570 -0.344 0.000 2.676 102 I HA 0.067 4.238 4.170 0.001 0.000 0.259 102 I C 2.077 177.947 176.117 -0.412 0.000 1.194 102 I CA 1.203 62.281 61.300 -0.370 0.000 1.473 102 I CB -0.768 37.032 38.000 -0.333 0.000 1.096 102 I HN 0.151 nan 8.210 nan 0.000 0.443 103 G N 2.079 110.694 108.800 -0.309 0.000 2.408 103 G HA2 -0.071 3.890 3.960 0.001 0.000 0.217 103 G HA3 -0.071 3.890 3.960 0.001 0.000 0.217 103 G C 1.659 176.431 174.900 -0.214 0.000 1.150 103 G CA 0.809 45.763 45.100 -0.243 0.000 0.776 103 G HN 0.459 nan 8.290 nan 0.000 0.542 104 I N -0.155 120.296 120.570 -0.198 0.000 2.286 104 I HA -0.036 4.135 4.170 0.001 0.000 0.245 104 I C 2.449 178.516 176.117 -0.083 0.000 1.104 104 I CA 0.216 61.430 61.300 -0.143 0.000 1.397 104 I CB -0.086 37.791 38.000 -0.205 0.000 1.072 104 I HN 0.057 nan 8.210 nan 0.000 0.417 105 L N 0.518 121.638 121.223 -0.173 0.000 2.056 105 L HA -0.174 4.167 4.340 0.001 0.000 0.207 105 L C 2.527 179.283 176.870 -0.189 0.000 1.078 105 L CA 1.741 56.498 54.840 -0.138 0.000 0.749 105 L CB -1.053 40.825 42.059 -0.301 0.000 0.901 105 L HN 0.258 nan 8.230 nan 0.000 0.433 106 E N -0.160 119.769 120.200 -0.452 0.000 2.072 106 E HA -0.269 4.082 4.350 0.001 0.000 0.191 106 E C 2.040 178.503 176.600 -0.228 0.000 0.985 106 E CA 1.268 57.329 56.400 -0.566 0.000 0.801 106 E CB 0.120 29.262 29.700 -0.931 0.000 0.750 106 E HN 0.600 nan 8.360 nan 0.000 0.452 107 E N 0.469 120.573 120.200 -0.160 0.000 2.085 107 E HA -0.259 4.092 4.350 0.001 0.000 0.194 107 E C 2.073 178.647 176.600 -0.044 0.000 0.994 107 E CA 1.757 58.116 56.400 -0.069 0.000 0.801 107 E CB -0.026 29.653 29.700 -0.036 0.000 0.743 107 E HN -0.046 nan 8.360 nan 0.000 0.453 108 K N 0.798 121.177 120.400 -0.034 0.000 2.031 108 K HA -0.065 4.256 4.320 0.001 0.000 0.205 108 K C 1.951 178.468 176.600 -0.137 0.000 1.049 108 K CA 1.443 57.691 56.287 -0.065 0.000 0.939 108 K CB -0.357 32.089 32.500 -0.089 0.000 0.717 108 K HN 0.211 nan 8.250 nan 0.000 0.438 109 I N 0.542 120.984 120.570 -0.214 0.000 2.315 109 I HA -0.230 3.941 4.170 0.001 0.000 0.248 109 I C 1.988 177.977 176.117 -0.213 0.000 1.117 109 I CA 1.073 62.120 61.300 -0.423 0.000 1.404 109 I CB -0.205 37.493 38.000 -0.504 0.000 1.071 109 I HN 0.143 nan 8.210 nan 0.000 0.419 110 S N 0.420 116.067 115.700 -0.088 0.000 2.382 110 S HA -0.238 4.233 4.470 0.001 0.000 0.228 110 S C 1.960 176.562 174.600 0.004 0.000 1.027 110 S CA 1.540 59.732 58.200 -0.013 0.000 0.991 110 S CB -0.284 62.920 63.200 0.006 0.000 0.823 110 S HN 0.599 nan 8.310 nan 0.000 0.469 111 Q N 0.381 120.175 119.800 -0.010 0.000 2.297 111 Q HA 0.021 4.362 4.340 0.001 0.000 0.204 111 Q C 1.421 177.439 176.000 0.029 0.000 0.962 111 Q CA 0.809 56.618 55.803 0.009 0.000 0.879 111 Q CB -0.083 28.656 28.738 0.002 0.000 0.947 111 Q HN 0.204 nan 8.270 nan 0.000 0.462 112 R N -0.195 120.329 120.500 0.041 0.000 2.310 112 R HA 0.151 4.492 4.340 0.001 0.000 0.202 112 R C 0.965 177.367 176.300 0.170 0.000 0.933 112 R CA 0.818 56.995 56.100 0.129 0.000 1.054 112 R CB 0.817 31.275 30.300 0.263 0.000 0.985 112 R HN 0.585 nan 8.270 nan 0.000 0.489 113 G N -0.413 108.456 108.800 0.115 0.000 2.229 113 G HA2 -0.194 3.766 3.960 0.001 0.000 0.189 113 G HA3 -0.194 3.766 3.960 0.001 0.000 0.189 113 G C 0.481 175.456 174.900 0.124 0.000 1.000 113 G CA -0.323 44.844 45.100 0.112 0.000 0.663 113 G HN 0.522 nan 8.290 nan 0.000 0.493 114 G N 0.238 109.114 108.800 0.127 0.000 2.442 114 G HA2 0.456 4.417 3.960 0.001 0.000 0.249 114 G HA3 0.456 4.417 3.960 0.001 0.000 0.249 114 G C -0.070 174.887 174.900 0.095 0.000 1.263 114 G CA 0.301 45.469 45.100 0.113 0.000 0.846 114 G HN 0.458 nan 8.290 nan 0.000 0.555 115 K N 1.509 121.973 120.400 0.106 0.000 2.263 115 K HA 0.310 4.631 4.320 0.001 0.000 0.272 115 K C -0.169 176.525 176.600 0.157 0.000 1.033 115 K CA -0.422 55.940 56.287 0.125 0.000 0.884 115 K CB 0.642 33.211 32.500 0.114 0.000 1.107 115 K HN 0.393 nan 8.250 nan 0.000 0.460 116 T N 3.551 118.213 114.554 0.180 0.000 2.814 116 T HA 0.231 4.582 4.350 0.001 0.000 0.297 116 T C -0.219 174.564 174.700 0.138 0.000 0.956 116 T CA -0.609 61.592 62.100 0.169 0.000 1.123 116 T CB 0.676 69.597 68.868 0.088 0.000 0.902 116 T HN 0.464 nan 8.240 nan 0.000 0.528 117 V N 0.031 120.009 119.914 0.106 0.000 3.001 117 V HA 0.989 5.110 4.120 0.001 0.000 0.314 117 V C 0.616 176.721 176.094 0.019 0.000 1.099 117 V CA -0.400 61.956 62.300 0.094 0.000 0.989 117 V CB 1.254 33.146 31.823 0.116 0.000 1.040 117 V HN 1.099 nan 8.190 nan 0.000 0.434 118 G N 0.587 109.434 108.800 0.079 0.000 2.167 118 G HA2 -0.204 3.757 3.960 0.001 0.000 0.194 118 G HA3 -0.204 3.757 3.960 0.001 0.000 0.194 118 G C -0.376 174.811 174.900 0.478 0.000 1.027 118 G CA 0.038 45.259 45.100 0.201 0.000 0.717 118 G HN 1.149 nan 8.290 nan 0.000 0.501 119 Y N -0.753 119.779 120.300 0.387 0.000 2.683 119 Y HA 0.403 4.954 4.550 0.001 0.000 0.340 119 Y C 0.972 177.181 175.900 0.515 0.000 1.245 119 Y CA 0.449 58.777 58.100 0.380 0.000 1.485 119 Y CB 0.556 39.154 38.460 0.232 0.000 1.328 119 Y HN 0.332 nan 8.280 nan 0.000 0.603 120 W N 3.190 124.718 121.300 0.381 0.000 2.957 120 W HA 0.331 4.992 4.660 0.001 0.000 0.336 120 W C -0.710 175.975 176.519 0.277 0.000 1.087 120 W CA -1.042 56.490 57.345 0.312 0.000 1.235 120 W CB 2.066 31.663 29.460 0.229 0.000 1.399 120 W HN 0.494 nan 8.180 nan 0.000 0.480 121 S N 1.708 117.297 115.700 -0.185 0.000 2.568 121 S HA -0.016 4.455 4.470 0.001 0.000 0.282 121 S C 1.408 176.024 174.600 0.026 0.000 1.338 121 S CA 0.989 59.111 58.200 -0.130 0.000 1.045 121 S CB 1.104 64.174 63.200 -0.217 0.000 0.873 121 S HN 0.529 nan 8.310 nan 0.000 0.516 122 T N 0.776 115.321 114.554 -0.014 0.000 3.129 122 T HA 0.099 4.450 4.350 0.001 0.000 0.251 122 T C 0.268 175.207 174.700 0.398 0.000 1.117 122 T CA 0.093 62.253 62.100 0.101 0.000 1.034 122 T CB -0.456 68.340 68.868 -0.119 0.000 0.968 122 T HN 0.656 nan 8.240 nan 0.000 0.526 123 D N 1.160 121.689 120.400 0.215 0.000 2.434 123 D HA 0.388 5.029 4.640 0.001 0.000 0.252 123 D C 1.394 177.786 176.300 0.153 0.000 1.185 123 D CA 1.545 55.630 54.000 0.141 0.000 0.886 123 D CB -0.306 40.510 40.800 0.026 0.000 1.148 123 D HN 0.376 nan 8.370 nan 0.000 0.483 124 G N 2.418 111.268 108.800 0.084 0.000 2.163 124 G HA2 -0.235 3.726 3.960 0.001 0.000 0.213 124 G HA3 -0.235 3.726 3.960 0.001 0.000 0.213 124 G C -0.344 174.430 174.900 -0.210 0.000 0.991 124 G CA -0.029 45.020 45.100 -0.084 0.000 0.653 124 G HN 0.479 nan 8.290 nan 0.000 0.518 125 Y N 0.149 120.586 120.300 0.230 0.000 2.446 125 Y HA 0.631 5.181 4.550 0.001 0.000 0.338 125 Y C -0.144 175.902 175.900 0.243 0.000 1.055 125 Y CA -1.071 57.204 58.100 0.292 0.000 1.101 125 Y CB 2.077 40.873 38.460 0.560 0.000 1.221 125 Y HN 0.074 nan 8.280 nan 0.000 0.460 126 D N 3.044 123.622 120.400 0.297 0.000 2.440 126 D HA 0.434 5.075 4.640 0.001 0.000 0.252 126 D C -1.523 174.863 176.300 0.143 0.000 1.180 126 D CA -0.280 53.798 54.000 0.130 0.000 0.894 126 D CB 0.273 41.095 40.800 0.036 0.000 1.111 126 D HN 0.297 nan 8.370 nan 0.000 0.544 127 F N 1.946 121.897 119.950 0.002 0.000 2.662 127 F HA 0.514 5.042 4.527 0.001 0.000 0.312 127 F C 0.271 176.100 175.800 0.048 0.000 1.113 127 F CA -1.124 56.872 58.000 -0.007 0.000 0.951 127 F CB 0.910 39.913 39.000 0.006 0.000 1.344 127 F HN 0.072 nan 8.300 nan 0.000 0.462 128 N N -0.188 118.562 118.700 0.082 0.000 2.349 128 N HA 0.108 4.848 4.740 0.001 0.000 0.180 128 N C -0.940 174.623 175.510 0.089 0.000 1.024 128 N CA 1.132 54.178 53.050 -0.006 0.000 0.869 128 N CB 0.264 38.777 38.487 0.044 0.000 1.022 128 N HN 0.762 nan 8.380 nan 0.000 0.433 129 D N -1.606 119.001 120.400 0.345 0.000 2.602 129 D HA 0.495 5.136 4.640 0.001 0.000 0.236 129 D C -1.872 174.705 176.300 0.462 0.000 1.209 129 D CA -0.367 53.843 54.000 0.349 0.000 0.831 129 D CB 1.902 42.813 40.800 0.184 0.000 1.478 129 D HN -0.004 nan 8.370 nan 0.000 0.438 130 S N 0.792 116.695 115.700 0.340 0.000 2.548 130 S HA 0.281 4.752 4.470 0.001 0.000 0.278 130 S C -0.282 174.392 174.600 0.123 0.000 1.150 130 S CA -0.596 57.730 58.200 0.210 0.000 0.907 130 S CB 1.154 64.463 63.200 0.183 0.000 1.108 130 S HN 0.389 nan 8.310 nan 0.000 0.459 131 K N 2.093 122.520 120.400 0.044 0.000 2.487 131 K HA 0.202 4.523 4.320 0.001 0.000 0.192 131 K C 1.285 177.877 176.600 -0.015 0.000 1.027 131 K CA 0.715 57.007 56.287 0.008 0.000 1.054 131 K CB 0.094 32.576 32.500 -0.030 0.000 0.824 131 K HN 0.550 nan 8.250 nan 0.000 0.510 132 A N 0.864 123.681 122.820 -0.006 0.000 2.379 132 A HA 0.186 4.507 4.320 0.001 0.000 0.236 132 A C 0.369 178.020 177.584 0.111 0.000 1.272 132 A CA -0.209 51.823 52.037 -0.008 0.000 0.886 132 A CB 0.002 18.945 19.000 -0.094 0.000 0.962 132 A HN 0.107 nan 8.150 nan 0.000 0.504 133 L N 1.480 122.765 121.223 0.102 0.000 2.319 133 L HA 0.360 4.701 4.340 0.001 0.000 0.280 133 L C -0.084 176.829 176.870 0.072 0.000 1.099 133 L CA -0.375 54.513 54.840 0.079 0.000 0.828 133 L CB 0.687 42.793 42.059 0.078 0.000 1.150 133 L HN 0.193 nan 8.230 nan 0.000 0.442 134 R N 3.797 124.348 120.500 0.085 0.000 2.467 134 R HA 0.151 4.492 4.340 0.001 0.000 0.299 134 R C -0.268 176.032 176.300 -0.001 0.000 1.120 134 R CA -0.540 55.604 56.100 0.073 0.000 0.940 134 R CB 0.931 31.345 30.300 0.191 0.000 1.161 134 R HN 0.731 nan 8.270 nan 0.000 0.506 135 N N 1.531 120.221 118.700 -0.017 0.000 2.714 135 N HA -0.284 4.457 4.740 0.001 0.000 0.252 135 N C 0.578 176.061 175.510 -0.046 0.000 1.014 135 N CA 0.843 53.868 53.050 -0.040 0.000 0.735 135 N CB -0.304 38.141 38.487 -0.070 0.000 0.924 135 N HN 1.060 nan 8.380 nan 0.000 0.540 136 G N -0.739 108.039 108.800 -0.036 0.000 2.179 136 G HA2 -0.307 3.654 3.960 0.001 0.000 0.260 136 G HA3 -0.307 3.654 3.960 0.001 0.000 0.260 136 G C -0.165 174.684 174.900 -0.084 0.000 0.977 136 G CA 0.953 46.022 45.100 -0.052 0.000 0.641 136 G HN 0.549 nan 8.290 nan 0.000 0.533 137 K N -0.495 119.871 120.400 -0.058 0.000 2.328 137 K HA 0.669 4.990 4.320 0.001 0.000 0.246 137 K C -0.531 176.086 176.600 0.029 0.000 0.955 137 K CA -1.067 55.207 56.287 -0.022 0.000 0.817 137 K CB 1.408 33.968 32.500 0.100 0.000 1.208 137 K HN -0.037 nan 8.250 nan 0.000 0.432 138 F N 0.687 120.732 119.950 0.159 0.000 2.459 138 F HA -0.015 4.513 4.527 0.001 0.000 0.346 138 F C 1.695 177.605 175.800 0.182 0.000 1.128 138 F CA -0.367 57.683 58.000 0.083 0.000 1.268 138 F CB 0.607 39.601 39.000 -0.010 0.000 1.161 138 F HN 0.252 nan 8.300 nan 0.000 0.583 139 V N 1.775 121.842 119.914 0.255 0.000 3.141 139 V HA 0.180 4.301 4.120 0.001 0.000 0.265 139 V C 0.841 176.913 176.094 -0.036 0.000 1.126 139 V CA 1.668 63.980 62.300 0.020 0.000 1.141 139 V CB -0.691 31.042 31.823 -0.150 0.000 0.743 139 V HN 0.890 nan 8.190 nan 0.000 0.492 140 G N -1.310 107.537 108.800 0.079 0.000 2.488 140 G HA2 0.397 4.358 3.960 0.001 0.000 0.301 140 G HA3 0.397 4.358 3.960 0.001 0.000 0.301 140 G C -1.644 173.098 174.900 -0.263 0.000 1.339 140 G CA -0.609 44.543 45.100 0.086 0.000 0.803 140 G HN 0.027 nan 8.290 nan 0.000 0.482 141 L N 1.309 121.996 121.223 -0.894 0.000 2.534 141 L HA 0.578 4.919 4.340 0.001 0.000 0.271 141 L C 0.747 177.065 176.870 -0.920 0.000 1.178 141 L CA 0.101 54.067 54.840 -1.457 0.000 0.907 141 L CB 0.212 40.884 42.059 -2.311 0.000 1.164 141 L HN 0.930 nan 8.230 nan 0.000 0.482 142 A N 7.297 129.615 122.820 -0.837 0.000 2.249 142 A HA 0.649 4.970 4.320 0.001 0.000 0.314 142 A C -0.741 176.684 177.584 -0.265 0.000 1.290 142 A CA -0.570 51.021 52.037 -0.744 0.000 0.893 142 A CB 0.133 18.320 19.000 -1.355 0.000 1.165 142 A HN 0.731 nan 8.150 nan 0.000 0.530 143 L N 2.043 123.138 121.223 -0.214 0.000 2.334 143 L HA 0.515 4.855 4.340 0.001 0.000 0.276 143 L C -0.731 176.193 176.870 0.090 0.000 1.014 143 L CA -0.772 54.055 54.840 -0.022 0.000 0.815 143 L CB 2.074 44.082 42.059 -0.085 0.000 1.268 143 L HN 0.635 nan 8.230 nan 0.000 0.428 144 D N 1.695 122.194 120.400 0.165 0.000 2.469 144 D HA 0.156 4.797 4.640 0.001 0.000 0.251 144 D C 0.295 176.647 176.300 0.086 0.000 1.173 144 D CA -0.253 53.849 54.000 0.171 0.000 0.882 144 D CB 1.571 42.514 40.800 0.238 0.000 1.129 144 D HN 0.443 nan 8.370 nan 0.000 0.549 145 E N 1.879 122.112 120.200 0.056 0.000 2.318 145 E HA -0.039 4.312 4.350 0.001 0.000 0.193 145 E C 0.652 177.274 176.600 0.036 0.000 0.998 145 E CA 0.403 56.823 56.400 0.034 0.000 0.859 145 E CB 0.574 30.285 29.700 0.018 0.000 0.812 145 E HN 0.581 nan 8.360 nan 0.000 0.492 146 D N 0.896 121.325 120.400 0.048 0.000 2.149 146 D HA -0.061 4.579 4.640 0.001 0.000 0.201 146 D C 1.264 177.589 176.300 0.042 0.000 0.972 146 D CA 0.840 54.868 54.000 0.048 0.000 0.835 146 D CB 0.158 40.996 40.800 0.065 0.000 0.966 146 D HN 0.160 nan 8.370 nan 0.000 0.476 147 N N -0.181 118.545 118.700 0.045 0.000 2.317 147 N HA 0.046 4.787 4.740 0.001 0.000 0.199 147 N C 0.324 175.847 175.510 0.020 0.000 1.145 147 N CA 0.162 53.230 53.050 0.030 0.000 0.882 147 N CB 0.973 39.476 38.487 0.026 0.000 1.113 147 N HN 0.174 nan 8.380 nan 0.000 0.486 148 Q N 0.364 120.181 119.800 0.029 0.000 2.139 148 Q HA 0.180 4.521 4.340 0.001 0.000 0.301 148 Q C 0.554 176.567 176.000 0.022 0.000 0.874 148 Q CA -0.114 55.699 55.803 0.017 0.000 1.116 148 Q CB 0.771 29.512 28.738 0.006 0.000 1.278 148 Q HN 0.164 nan 8.270 nan 0.000 0.426 149 S N 0.110 115.822 115.700 0.020 0.000 2.474 149 S HA -0.163 4.308 4.470 0.001 0.000 0.235 149 S C 1.409 176.015 174.600 0.009 0.000 0.997 149 S CA 1.397 59.606 58.200 0.015 0.000 0.949 149 S CB -0.090 63.118 63.200 0.013 0.000 0.766 149 S HN 0.537 nan 8.310 nan 0.000 0.517 150 D N 1.321 121.726 120.400 0.009 0.000 2.347 150 D HA -0.017 4.624 4.640 0.001 0.000 0.215 150 D C 1.624 177.931 176.300 0.011 0.000 0.976 150 D CA 0.333 54.337 54.000 0.007 0.000 0.884 150 D CB -0.226 40.577 40.800 0.005 0.000 0.915 150 D HN 0.481 nan 8.370 nan 0.000 0.526 151 L N 0.122 121.354 121.223 0.015 0.000 2.590 151 L HA 0.068 4.409 4.340 0.001 0.000 0.227 151 L C 2.208 179.098 176.870 0.035 0.000 1.099 151 L CA 0.175 55.032 54.840 0.028 0.000 0.872 151 L CB 0.005 42.080 42.059 0.026 0.000 1.088 151 L HN -0.080 nan 8.230 nan 0.000 0.479 152 T N -0.145 114.419 114.554 0.016 0.000 2.684 152 T HA -0.223 4.128 4.350 0.001 0.000 0.267 152 T C 1.271 175.961 174.700 -0.017 0.000 1.036 152 T CA 2.009 64.106 62.100 -0.006 0.000 1.148 152 T CB -0.140 68.719 68.868 -0.015 0.000 0.863 152 T HN 0.298 nan 8.240 nan 0.000 0.436 153 D N 0.564 120.960 120.400 -0.008 0.000 2.183 153 D HA -0.055 4.586 4.640 0.001 0.000 0.203 153 D C 2.034 178.339 176.300 0.007 0.000 0.969 153 D CA 0.692 54.685 54.000 -0.011 0.000 0.842 153 D CB -0.106 40.689 40.800 -0.009 0.000 0.957 153 D HN 0.277 nan 8.370 nan 0.000 0.484 154 D N 0.055 120.474 120.400 0.031 0.000 2.097 154 D HA -0.074 4.567 4.640 0.001 0.000 0.197 154 D C 2.119 178.485 176.300 0.110 0.000 0.984 154 D CA 0.673 54.711 54.000 0.063 0.000 0.826 154 D CB -0.023 40.820 40.800 0.072 0.000 0.973 154 D HN 0.207 nan 8.370 nan 0.000 0.460 155 R N 0.379 120.950 120.500 0.118 0.000 2.081 155 R HA -0.038 4.303 4.340 0.001 0.000 0.235 155 R C 2.617 178.913 176.300 -0.007 0.000 1.131 155 R CA 0.599 56.796 56.100 0.161 0.000 0.960 155 R CB -0.421 29.950 30.300 0.118 0.000 0.856 155 R HN 0.261 nan 8.270 nan 0.000 0.436 156 I N 1.118 121.650 120.570 -0.062 0.000 2.226 156 I HA -0.289 3.882 4.170 0.001 0.000 0.245 156 I C 2.290 178.413 176.117 0.009 0.000 1.100 156 I CA 1.498 62.759 61.300 -0.065 0.000 1.374 156 I CB -0.186 37.755 38.000 -0.098 0.000 1.057 156 I HN 0.132 nan 8.210 nan 0.000 0.413 157 K N 0.156 120.563 120.400 0.013 0.000 2.057 157 K HA -0.101 4.220 4.320 0.001 0.000 0.206 157 K C 2.330 178.957 176.600 0.044 0.000 1.050 157 K CA 1.489 57.776 56.287 0.000 0.000 0.935 157 K CB -0.122 32.380 32.500 0.004 0.000 0.715 157 K HN 0.139 nan 8.250 nan 0.000 0.439 158 S N 0.103 115.893 115.700 0.150 0.000 2.383 158 S HA -0.151 4.320 4.470 0.001 0.000 0.227 158 S C 1.391 176.182 174.600 0.319 0.000 1.026 158 S CA 0.919 59.266 58.200 0.245 0.000 0.981 158 S CB -0.211 63.223 63.200 0.389 0.000 0.818 158 S HN 0.434 nan 8.310 nan 0.000 0.472 159 W N 2.092 123.430 121.300 0.063 0.000 2.381 159 W HA -0.055 4.606 4.660 0.002 0.000 0.301 159 W C 1.951 178.403 176.519 -0.112 0.000 1.205 159 W CA 0.639 57.967 57.345 -0.027 0.000 1.285 159 W CB -0.653 28.570 29.460 -0.395 0.000 1.133 159 W HN -0.015 nan 8.180 nan 0.000 0.521 160 V N 1.288 121.132 119.914 -0.116 0.000 2.407 160 V HA -0.287 3.834 4.120 0.001 0.000 0.248 160 V C 2.470 178.289 176.094 -0.457 0.000 1.055 160 V CA 2.069 64.079 62.300 -0.483 0.000 1.049 160 V CB -1.660 29.819 31.823 -0.574 0.000 0.662 160 V HN 0.286 nan 8.190 nan 0.000 0.455 161 A N -0.640 122.038 122.820 -0.237 0.000 1.933 161 A HA -0.306 4.015 4.320 0.001 0.000 0.218 161 A C 2.269 179.774 177.584 -0.133 0.000 1.175 161 A CA 2.077 54.018 52.037 -0.160 0.000 0.628 161 A CB -0.505 18.456 19.000 -0.064 0.000 0.814 161 A HN 0.624 nan 8.150 nan 0.000 0.444 162 Q N -0.311 119.427 119.800 -0.104 0.000 2.079 162 Q HA -0.103 4.238 4.340 0.001 0.000 0.200 162 Q C 1.955 177.818 176.000 -0.230 0.000 0.974 162 Q CA 1.375 57.126 55.803 -0.087 0.000 0.840 162 Q CB -0.223 28.541 28.738 0.043 0.000 0.898 162 Q HN 0.671 nan 8.270 nan 0.000 0.430 163 L N 0.460 121.415 121.223 -0.446 0.000 2.093 163 L HA -0.162 4.179 4.340 0.001 0.000 0.208 163 L C 2.509 179.132 176.870 -0.411 0.000 1.085 163 L CA 1.184 55.636 54.840 -0.647 0.000 0.755 163 L CB -0.342 41.191 42.059 -0.877 0.000 0.904 163 L HN 0.177 nan 8.230 nan 0.000 0.435 164 K N -0.093 120.172 120.400 -0.225 0.000 2.209 164 K HA -0.142 4.179 4.320 0.001 0.000 0.204 164 K C 2.304 178.900 176.600 -0.007 0.000 1.048 164 K CA 1.633 57.895 56.287 -0.042 0.000 0.940 164 K CB -0.089 32.363 32.500 -0.080 0.000 0.729 164 K HN 0.374 nan 8.250 nan 0.000 0.451 165 S N 0.188 115.860 115.700 -0.046 0.000 2.461 165 S HA -0.060 4.411 4.470 0.001 0.000 0.228 165 S C 1.767 176.385 174.600 0.030 0.000 1.005 165 S CA 0.704 58.904 58.200 0.001 0.000 0.942 165 S CB 0.175 63.372 63.200 -0.004 0.000 0.776 165 S HN 0.230 nan 8.310 nan 0.000 0.514 166 E N -0.181 120.010 120.200 -0.014 0.000 2.140 166 E HA 0.200 4.551 4.350 0.001 0.000 0.191 166 E C 0.982 177.731 176.600 0.248 0.000 0.973 166 E CA 0.617 57.045 56.400 0.047 0.000 0.829 166 E CB -0.041 29.613 29.700 -0.076 0.000 0.781 166 E HN 0.515 nan 8.360 nan 0.000 0.466 167 F N 0.127 120.127 119.950 0.084 0.000 2.710 167 F HA 0.262 4.790 4.527 0.001 0.000 0.298 167 F C 1.281 177.130 175.800 0.080 0.000 1.137 167 F CA 0.791 58.864 58.000 0.121 0.000 1.444 167 F CB -0.224 38.769 39.000 -0.011 0.000 1.111 167 F HN 0.018 nan 8.300 nan 0.000 0.580 168 G N 1.850 110.790 108.800 0.234 0.000 2.370 168 G HA2 -0.253 3.708 3.960 0.001 0.000 0.295 168 G HA3 -0.253 3.708 3.960 0.001 0.000 0.295 168 G C -0.297 174.659 174.900 0.093 0.000 1.045 168 G CA 0.141 45.324 45.100 0.138 0.000 1.199 168 G HN 0.302 nan 8.290 nan 0.000 0.513 169 L N 0.000 121.278 121.223 0.092 0.000 2.949 169 L HA 0.000 4.341 4.340 0.001 0.000 0.249 169 L CA 0.000 54.883 54.840 0.071 0.000 0.813 169 L CB 0.000 42.142 42.059 0.138 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502