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 1mih_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWRMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.551 177.584 -0.055 0.000 1.274 2 A CA 0.000 51.819 52.037 -0.364 0.000 0.836 2 A CB 0.000 18.229 19.000 -1.286 0.000 0.831 3 D N 1.606 121.993 120.400 -0.021 0.000 2.479 3 D HA -0.012 4.629 4.640 0.000 0.000 0.257 3 D C 0.713 177.153 176.300 0.234 0.000 1.230 3 D CA 0.195 54.232 54.000 0.061 0.000 0.912 3 D CB 0.719 41.544 40.800 0.043 0.000 1.130 3 D HN 0.396 nan 8.370 nan 0.000 0.515 4 K N 3.079 123.547 120.400 0.115 0.000 2.360 4 K HA -0.116 4.204 4.320 0.000 0.000 0.201 4 K C 1.128 177.865 176.600 0.228 0.000 1.046 4 K CA 0.610 56.924 56.287 0.045 0.000 0.945 4 K CB 0.262 32.632 32.500 -0.217 0.000 0.750 4 K HN 0.492 nan 8.250 nan 0.000 0.464 5 E N 0.579 120.884 120.200 0.175 0.000 2.489 5 E HA 0.003 4.353 4.350 0.000 0.000 0.193 5 E C 0.148 176.859 176.600 0.186 0.000 1.057 5 E CA -0.263 56.225 56.400 0.148 0.000 0.866 5 E CB -0.237 29.505 29.700 0.070 0.000 0.916 5 E HN 0.088 nan 8.360 nan 0.000 0.500 6 L N 1.932 123.313 121.223 0.263 0.000 2.578 6 L HA -0.052 4.288 4.340 0.000 0.000 0.279 6 L C 0.362 177.376 176.870 0.239 0.000 1.227 6 L CA 0.712 55.656 54.840 0.175 0.000 0.900 6 L CB 0.314 42.436 42.059 0.104 0.000 1.144 6 L HN -0.227 nan 8.230 nan 0.000 0.496 7 K N 4.595 125.051 120.400 0.093 0.000 2.276 7 K HA 0.309 4.629 4.320 0.000 0.000 0.285 7 K C -1.167 175.557 176.600 0.208 0.000 1.062 7 K CA -0.429 55.932 56.287 0.123 0.000 0.918 7 K CB 0.390 32.803 32.500 -0.144 0.000 1.055 7 K HN 0.416 nan 8.250 nan 0.000 0.477 8 F N 3.548 123.613 119.950 0.191 0.000 2.470 8 F HA 0.412 4.939 4.527 0.000 0.000 0.329 8 F C -0.241 175.756 175.800 0.329 0.000 1.072 8 F CA -1.024 57.121 58.000 0.241 0.000 0.989 8 F CB 1.243 40.293 39.000 0.084 0.000 1.193 8 F HN 0.294 nan 8.300 nan 0.000 0.481 9 L N 3.462 124.917 121.223 0.387 0.000 2.372 9 L HA 0.616 4.956 4.340 0.000 0.000 0.273 9 L C -1.320 175.621 176.870 0.120 0.000 0.989 9 L CA -0.549 54.370 54.840 0.132 0.000 0.841 9 L CB 1.249 43.106 42.059 -0.337 0.000 1.225 9 L HN 0.317 nan 8.230 nan 0.000 0.414 10 V N 5.964 125.951 119.914 0.121 0.000 2.383 10 V HA 0.522 4.642 4.120 0.000 0.000 0.275 10 V C -0.185 175.933 176.094 0.039 0.000 1.036 10 V CA -0.553 61.804 62.300 0.094 0.000 0.889 10 V CB 1.446 33.329 31.823 0.101 0.000 0.985 10 V HN 0.499 nan 8.190 nan 0.000 0.459 11 V N 4.360 124.284 119.914 0.016 0.000 2.448 11 V HA 0.696 4.817 4.120 0.000 0.000 0.295 11 V C -0.567 175.529 176.094 0.004 0.000 1.025 11 V CA -0.372 61.921 62.300 -0.011 0.000 0.859 11 V CB 1.806 33.599 31.823 -0.050 0.000 0.988 11 V HN 0.968 nan 8.190 nan 0.000 0.431 12 D N 2.430 122.832 120.400 0.003 0.000 2.747 12 D HA 0.076 4.716 4.640 0.000 0.000 0.218 12 D C -0.160 176.120 176.300 -0.033 0.000 1.230 12 D CA -0.263 53.750 54.000 0.021 0.000 0.774 12 D CB 2.390 43.239 40.800 0.082 0.000 1.667 12 D HN 0.660 nan 8.370 nan 0.000 0.499 13 D N 1.213 121.540 120.400 -0.122 0.000 2.348 13 D HA -0.053 4.587 4.640 0.000 0.000 0.216 13 D C 0.333 176.338 176.300 -0.493 0.000 0.970 13 D CA 0.475 54.277 54.000 -0.330 0.000 0.889 13 D CB -0.042 40.476 40.800 -0.470 0.000 0.912 13 D HN 0.083 nan 8.370 nan 0.000 0.524 14 F N 1.275 121.245 119.950 0.032 0.000 2.467 14 F HA 0.213 4.740 4.527 0.000 0.000 0.336 14 F C 1.768 177.587 175.800 0.032 0.000 1.123 14 F CA -1.166 56.852 58.000 0.030 0.000 0.964 14 F CB 2.006 41.025 39.000 0.032 0.000 1.136 14 F HN -0.215 nan 8.300 nan 0.000 0.447 15 S N 0.121 115.947 115.700 0.210 0.000 2.383 15 S HA -0.209 4.261 4.470 0.000 0.000 0.229 15 S C 1.895 176.567 174.600 0.120 0.000 1.030 15 S CA 1.898 60.175 58.200 0.129 0.000 1.002 15 S CB -0.793 62.467 63.200 0.100 0.000 0.829 15 S HN 0.697 nan 8.310 nan 0.000 0.467 16 T N 1.986 116.617 114.554 0.128 0.000 2.653 16 T HA -0.141 4.210 4.350 0.000 0.000 0.268 16 T C 1.719 176.471 174.700 0.087 0.000 1.035 16 T CA 2.035 64.183 62.100 0.079 0.000 1.154 16 T CB -0.465 68.428 68.868 0.041 0.000 0.862 16 T HN 0.391 nan 8.240 nan 0.000 0.441 17 M N 0.724 120.402 119.600 0.130 0.000 2.254 17 M HA 0.099 4.579 4.480 0.000 0.000 0.265 17 M C 2.071 178.454 176.300 0.138 0.000 1.066 17 M CA 1.310 56.698 55.300 0.147 0.000 1.123 17 M CB -0.272 32.441 32.600 0.188 0.000 1.388 17 M HN 0.026 nan 8.290 nan 0.000 0.425 18 R N -1.094 119.476 120.500 0.118 0.000 2.096 18 R HA -0.115 4.226 4.340 0.000 0.000 0.235 18 R C 2.374 178.724 176.300 0.082 0.000 1.127 18 R CA 1.483 57.640 56.100 0.095 0.000 0.968 18 R CB -0.411 29.937 30.300 0.079 0.000 0.861 18 R HN 0.364 nan 8.270 nan 0.000 0.440 19 R N 0.797 121.341 120.500 0.074 0.000 2.092 19 R HA -0.028 4.312 4.340 0.000 0.000 0.231 19 R C 2.209 178.540 176.300 0.051 0.000 1.119 19 R CA 1.110 57.243 56.100 0.055 0.000 0.970 19 R CB -0.085 30.241 30.300 0.045 0.000 0.864 19 R HN 0.169 nan 8.270 nan 0.000 0.440 20 I N -0.209 120.398 120.570 0.061 0.000 2.202 20 I HA -0.248 3.922 4.170 0.000 0.000 0.242 20 I C 2.042 178.217 176.117 0.096 0.000 1.091 20 I CA 1.067 62.399 61.300 0.053 0.000 1.368 20 I CB -0.258 37.763 38.000 0.035 0.000 1.058 20 I HN 0.019 nan 8.210 nan 0.000 0.410 21 V N 0.987 120.987 119.914 0.142 0.000 2.343 21 V HA -0.267 3.853 4.120 0.000 0.000 0.247 21 V C 2.630 178.756 176.094 0.053 0.000 1.051 21 V CA 1.923 64.302 62.300 0.132 0.000 1.036 21 V CB -0.934 30.962 31.823 0.121 0.000 0.654 21 V HN 0.431 nan 8.190 nan 0.000 0.451 22 R N 0.708 121.237 120.500 0.049 0.000 2.083 22 R HA -0.214 4.126 4.340 0.000 0.000 0.237 22 R C 2.128 178.436 176.300 0.013 0.000 1.137 22 R CA 2.449 58.565 56.100 0.026 0.000 0.951 22 R CB -0.421 29.904 30.300 0.042 0.000 0.851 22 R HN 0.616 nan 8.270 nan 0.000 0.434 23 N N -0.010 118.704 118.700 0.022 0.000 2.223 23 N HA -0.110 4.630 4.740 0.000 0.000 0.185 23 N C 1.779 177.295 175.510 0.010 0.000 1.016 23 N CA 0.954 54.011 53.050 0.013 0.000 0.863 23 N CB 0.019 38.513 38.487 0.012 0.000 0.983 23 N HN 0.196 nan 8.380 nan 0.000 0.429 24 L N 0.343 121.579 121.223 0.022 0.000 2.072 24 L HA -0.094 4.246 4.340 0.000 0.000 0.205 24 L C 1.929 178.807 176.870 0.012 0.000 1.079 24 L CA 0.746 55.603 54.840 0.029 0.000 0.752 24 L CB -0.231 41.871 42.059 0.072 0.000 0.906 24 L HN 0.236 nan 8.230 nan 0.000 0.436 25 L N -0.189 121.017 121.223 -0.027 0.000 2.083 25 L HA -0.261 4.079 4.340 0.000 0.000 0.209 25 L C 2.638 179.515 176.870 0.012 0.000 1.083 25 L CA 1.308 56.113 54.840 -0.059 0.000 0.752 25 L CB -0.429 41.473 42.059 -0.262 0.000 0.899 25 L HN 0.252 nan 8.230 nan 0.000 0.433 26 K N -0.076 120.318 120.400 -0.010 0.000 2.057 26 K HA -0.216 4.104 4.320 0.000 0.000 0.207 26 K C 2.135 178.711 176.600 -0.040 0.000 1.049 26 K CA 1.252 57.527 56.287 -0.019 0.000 0.931 26 K CB 0.049 32.542 32.500 -0.010 0.000 0.714 26 K HN 0.119 nan 8.250 nan 0.000 0.440 27 E N 0.808 120.994 120.200 -0.022 0.000 2.085 27 E HA -0.169 4.181 4.350 0.000 0.000 0.194 27 E C 1.889 178.460 176.600 -0.048 0.000 0.994 27 E CA 1.136 57.520 56.400 -0.026 0.000 0.801 27 E CB -0.084 29.613 29.700 -0.005 0.000 0.743 27 E HN 0.402 nan 8.360 nan 0.000 0.453 28 L N -0.853 120.352 121.223 -0.031 0.000 2.551 28 L HA 0.019 4.359 4.340 0.000 0.000 0.228 28 L C 1.413 178.087 176.870 -0.327 0.000 1.153 28 L CA 0.664 55.469 54.840 -0.059 0.000 0.851 28 L CB -0.154 41.991 42.059 0.143 0.000 0.959 28 L HN 0.260 nan 8.230 nan 0.000 0.451 29 G N -0.649 107.950 108.800 -0.336 0.000 2.138 29 G HA2 -0.242 3.718 3.960 0.000 0.000 0.193 29 G HA3 -0.242 3.718 3.960 0.000 0.000 0.193 29 G C -0.166 174.359 174.900 -0.625 0.000 0.998 29 G CA -0.703 44.115 45.100 -0.470 0.000 0.668 29 G HN 0.136 nan 8.290 nan 0.000 0.516 30 F N 1.451 121.344 119.950 -0.095 0.000 2.332 30 F HA 0.517 5.044 4.527 0.000 0.000 0.368 30 F C 0.954 176.698 175.800 -0.094 0.000 1.110 30 F CA -1.281 56.653 58.000 -0.111 0.000 1.087 30 F CB 1.279 40.091 39.000 -0.313 0.000 1.235 30 F HN -0.060 nan 8.300 nan 0.000 0.470 31 N N 1.074 119.837 118.700 0.104 0.000 2.294 31 N HA -0.045 4.696 4.740 0.000 0.000 0.186 31 N C 0.162 175.732 175.510 0.099 0.000 1.107 31 N CA 0.166 53.257 53.050 0.068 0.000 0.884 31 N CB 0.222 38.727 38.487 0.029 0.000 1.030 31 N HN 0.321 nan 8.380 nan 0.000 0.482 32 N N 1.733 120.526 118.700 0.155 0.000 2.895 32 N HA 0.114 4.854 4.740 0.000 0.000 0.277 32 N C -1.380 174.256 175.510 0.210 0.000 1.185 32 N CA 0.131 53.271 53.050 0.151 0.000 1.106 32 N CB -0.042 38.533 38.487 0.148 0.000 1.422 32 N HN -0.204 nan 8.380 nan 0.000 0.521 33 V N 2.334 122.350 119.914 0.170 0.000 2.638 33 V HA 0.432 4.552 4.120 0.000 0.000 0.306 33 V C -0.236 175.971 176.094 0.189 0.000 1.052 33 V CA -0.871 61.553 62.300 0.207 0.000 0.885 33 V CB 2.055 33.953 31.823 0.124 0.000 0.999 33 V HN 0.318 nan 8.190 nan 0.000 0.424 34 E N 2.696 123.053 120.200 0.263 0.000 2.281 34 E HA 0.675 5.025 4.350 0.000 0.000 0.262 34 E C -0.816 175.882 176.600 0.164 0.000 0.933 34 E CA -0.709 55.827 56.400 0.226 0.000 0.809 34 E CB 2.715 32.624 29.700 0.348 0.000 1.242 34 E HN 0.707 nan 8.360 nan 0.000 0.418 35 E N -0.282 119.983 120.200 0.107 0.000 2.316 35 E HA 0.811 5.162 4.350 0.000 0.000 0.258 35 E C -1.149 175.467 176.600 0.026 0.000 0.952 35 E CA -1.167 55.271 56.400 0.064 0.000 0.818 35 E CB 2.198 31.932 29.700 0.058 0.000 1.260 35 E HN 0.475 nan 8.360 nan 0.000 0.416 36 A N 0.736 123.557 122.820 0.003 0.000 2.594 36 A HA 0.232 4.553 4.320 0.000 0.000 0.296 36 A C -0.222 177.345 177.584 -0.028 0.000 1.061 36 A CA -0.627 51.395 52.037 -0.024 0.000 0.689 36 A CB 1.064 20.028 19.000 -0.060 0.000 1.280 36 A HN 0.800 nan 8.150 nan 0.000 0.406 37 E N 0.486 120.663 120.200 -0.038 0.000 2.400 37 E HA 0.236 4.587 4.350 0.000 0.000 0.195 37 E C 0.079 176.634 176.600 -0.076 0.000 1.012 37 E CA 0.917 57.282 56.400 -0.057 0.000 0.875 37 E CB 0.049 29.713 29.700 -0.060 0.000 0.859 37 E HN 0.741 nan 8.360 nan 0.000 0.498 38 D N -1.931 118.429 120.400 -0.066 0.000 2.768 38 D HA 0.216 4.856 4.640 0.000 0.000 0.327 38 D C 0.932 177.191 176.300 -0.068 0.000 1.302 38 D CA -0.326 53.634 54.000 -0.068 0.000 0.897 38 D CB 0.229 40.989 40.800 -0.066 0.000 1.420 38 D HN -0.143 nan 8.370 nan 0.000 0.494 39 G N -0.486 108.272 108.800 -0.069 0.000 2.446 39 G HA2 -0.195 3.766 3.960 0.000 0.000 0.217 39 G HA3 -0.195 3.766 3.960 0.000 0.000 0.217 39 G C 1.368 176.225 174.900 -0.073 0.000 1.168 39 G CA 1.386 46.439 45.100 -0.079 0.000 0.771 39 G HN 0.304 nan 8.290 nan 0.000 0.551 40 V N 1.360 121.239 119.914 -0.058 0.000 2.261 40 V HA -0.186 3.934 4.120 0.000 0.000 0.246 40 V C 2.552 178.616 176.094 -0.051 0.000 1.047 40 V CA 2.312 64.582 62.300 -0.050 0.000 1.015 40 V CB -0.502 31.297 31.823 -0.039 0.000 0.642 40 V HN 0.413 nan 8.190 nan 0.000 0.446 41 D N 0.195 120.565 120.400 -0.050 0.000 2.149 41 D HA -0.168 4.472 4.640 0.000 0.000 0.198 41 D C 2.069 178.330 176.300 -0.064 0.000 0.990 41 D CA 1.690 55.662 54.000 -0.046 0.000 0.839 41 D CB -0.112 40.663 40.800 -0.041 0.000 0.948 41 D HN 0.397 nan 8.370 nan 0.000 0.460 42 A N -0.017 122.751 122.820 -0.086 0.000 1.897 42 A HA -0.032 4.288 4.320 0.000 0.000 0.215 42 A C 2.510 180.010 177.584 -0.140 0.000 1.181 42 A CA 0.897 52.856 52.037 -0.131 0.000 0.620 42 A CB -0.751 18.169 19.000 -0.134 0.000 0.821 42 A HN 0.347 nan 8.150 nan 0.000 0.443 43 L N -0.403 120.759 121.223 -0.101 0.000 2.083 43 L HA -0.228 4.112 4.340 0.000 0.000 0.209 43 L C 2.363 179.196 176.870 -0.061 0.000 1.083 43 L CA 1.550 56.340 54.840 -0.084 0.000 0.752 43 L CB -0.676 41.343 42.059 -0.066 0.000 0.899 43 L HN 0.521 nan 8.230 nan 0.000 0.433 44 N N -0.094 118.577 118.700 -0.048 0.000 2.025 44 N HA -0.209 4.531 4.740 0.000 0.000 0.194 44 N C 1.782 177.289 175.510 -0.005 0.000 1.044 44 N CA 1.265 54.302 53.050 -0.022 0.000 0.851 44 N CB 0.001 38.479 38.487 -0.016 0.000 1.036 44 N HN 0.256 nan 8.380 nan 0.000 0.422 45 K N 0.810 121.198 120.400 -0.021 0.000 2.103 45 K HA -0.104 4.216 4.320 0.000 0.000 0.207 45 K C 2.023 178.663 176.600 0.066 0.000 1.048 45 K CA 0.846 57.153 56.287 0.034 0.000 0.930 45 K CB -0.217 32.268 32.500 -0.025 0.000 0.716 45 K HN 0.218 nan 8.250 nan 0.000 0.444 46 L N 1.144 122.309 121.223 -0.097 0.000 2.131 46 L HA -0.214 4.126 4.340 0.000 0.000 0.210 46 L C 2.824 179.738 176.870 0.073 0.000 1.092 46 L CA 1.153 55.970 54.840 -0.039 0.000 0.759 46 L CB -0.431 41.555 42.059 -0.121 0.000 0.903 46 L HN 0.327 nan 8.230 nan 0.000 0.435 47 Q N 0.611 120.431 119.800 0.033 0.000 2.170 47 Q HA -0.201 4.139 4.340 0.000 0.000 0.203 47 Q C 1.836 177.871 176.000 0.058 0.000 0.976 47 Q CA 1.530 57.353 55.803 0.033 0.000 0.858 47 Q CB -0.017 28.729 28.738 0.013 0.000 0.907 47 Q HN 0.520 nan 8.270 nan 0.000 0.433 48 A N 0.631 123.507 122.820 0.093 0.000 2.265 48 A HA 0.330 4.650 4.320 0.000 0.000 0.213 48 A C 0.891 178.530 177.584 0.092 0.000 1.255 48 A CA 0.702 52.793 52.037 0.090 0.000 0.862 48 A CB -1.066 17.997 19.000 0.106 0.000 0.852 48 A HN 0.562 nan 8.150 nan 0.000 0.484 49 G N -1.990 106.876 108.800 0.109 0.000 3.032 49 G HA2 0.236 4.197 3.960 0.000 0.000 0.348 49 G HA3 0.236 4.197 3.960 0.000 0.000 0.348 49 G C 1.238 176.147 174.900 0.016 0.000 1.541 49 G CA 0.325 45.473 45.100 0.080 0.000 1.020 49 G HN 2.106 nan 8.290 nan 0.000 0.562 50 G N -1.977 106.806 108.800 -0.028 0.000 2.232 50 G HA2 -0.146 3.814 3.960 0.000 0.000 0.226 50 G HA3 -0.146 3.814 3.960 0.000 0.000 0.226 50 G C 0.488 175.256 174.900 -0.220 0.000 0.996 50 G CA 0.901 45.910 45.100 -0.151 0.000 0.626 50 G HN 1.572 nan 8.290 nan 0.000 0.509 51 Y N 0.748 121.043 120.300 -0.008 0.000 2.359 51 Y HA 0.469 5.020 4.550 0.001 0.000 0.330 51 Y C 1.577 177.448 175.900 -0.050 0.000 1.143 51 Y CA 0.950 59.038 58.100 -0.020 0.000 1.318 51 Y CB 1.730 40.178 38.460 -0.021 0.000 1.234 51 Y HN 0.154 nan 8.280 nan 0.000 0.522 52 G N 2.210 111.049 108.800 0.064 0.000 3.274 52 G HA2 0.202 4.162 3.960 0.000 0.000 0.250 52 G HA3 0.202 4.162 3.960 0.000 0.000 0.250 52 G C -0.977 173.893 174.900 -0.050 0.000 1.024 52 G CA 0.169 45.263 45.100 -0.010 0.000 0.840 52 G HN 0.419 nan 8.290 nan 0.000 0.522 53 F N 0.251 120.039 119.950 -0.270 0.000 2.672 53 F HA 0.562 5.090 4.527 0.000 0.000 0.311 53 F C -1.623 174.033 175.800 -0.239 0.000 1.113 53 F CA -0.983 56.782 58.000 -0.392 0.000 0.996 53 F CB 1.975 40.400 39.000 -0.958 0.000 1.286 53 F HN -0.120 nan 8.300 nan 0.000 0.441 54 V N 6.350 126.190 119.914 -0.122 0.000 2.577 54 V HA 0.533 4.653 4.120 0.000 0.000 0.303 54 V C -0.534 175.613 176.094 0.089 0.000 1.042 54 V CA -0.656 61.647 62.300 0.005 0.000 0.872 54 V CB 1.971 33.710 31.823 -0.140 0.000 0.998 54 V HN 0.572 nan 8.190 nan 0.000 0.423 55 I N 3.713 124.392 120.570 0.182 0.000 2.362 55 I HA 0.634 4.804 4.170 0.000 0.000 0.289 55 I C -0.065 176.067 176.117 0.025 0.000 0.994 55 I CA -0.056 61.327 61.300 0.137 0.000 1.158 55 I CB 1.927 40.040 38.000 0.188 0.000 1.315 55 I HN 0.648 nan 8.210 nan 0.000 0.451 56 S N 4.183 119.860 115.700 -0.039 0.000 2.549 56 S HA 0.412 4.883 4.470 0.000 0.000 0.280 56 S C -1.054 173.505 174.600 -0.068 0.000 1.109 56 S CA -0.687 57.476 58.200 -0.061 0.000 0.905 56 S CB 1.991 65.131 63.200 -0.100 0.000 1.081 56 S HN 0.650 nan 8.310 nan 0.000 0.477 57 D N 1.448 121.833 120.400 -0.025 0.000 2.411 57 D HA 0.296 4.937 4.640 0.000 0.000 0.251 57 D C 0.462 176.801 176.300 0.065 0.000 1.201 57 D CA -0.461 53.557 54.000 0.031 0.000 0.996 57 D CB 0.487 41.328 40.800 0.067 0.000 1.101 57 D HN 0.560 nan 8.370 nan 0.000 0.504 58 W N 0.868 122.134 121.300 -0.057 0.000 3.008 58 W HA 0.191 4.851 4.660 0.000 0.000 0.273 58 W C -0.046 176.464 176.519 -0.016 0.000 1.012 58 W CA 0.126 57.446 57.345 -0.041 0.000 1.885 58 W CB -0.175 29.268 29.460 -0.029 0.000 1.150 58 W HN 0.196 nan 8.180 nan 0.000 0.564 59 R N 2.112 122.865 120.500 0.422 0.000 2.343 59 R HA 0.217 4.557 4.340 0.000 0.000 0.326 59 R C -0.378 176.004 176.300 0.137 0.000 1.055 59 R CA 0.671 56.926 56.100 0.258 0.000 0.961 59 R CB -0.570 29.818 30.300 0.148 0.000 0.978 59 R HN 0.254 nan 8.270 nan 0.000 0.443 60 M N 3.656 123.309 119.600 0.087 0.000 2.520 60 M HA 0.368 4.849 4.480 0.000 0.000 0.280 60 M C -2.456 173.838 176.300 -0.010 0.000 1.232 60 M CA -1.913 53.382 55.300 -0.008 0.000 0.892 60 M CB 3.267 35.849 32.600 -0.030 0.000 1.728 60 M HN 0.230 nan 8.290 nan 0.000 0.475 61 P HA 0.375 nan 4.420 nan 0.000 0.276 61 P C -0.540 176.742 177.300 -0.032 0.000 1.252 61 P CA 0.095 63.177 63.100 -0.030 0.000 0.802 61 P CB 0.934 32.606 31.700 -0.046 0.000 1.035 62 N N -1.694 116.993 118.700 -0.021 0.000 1.710 62 N HA -0.208 4.532 4.740 0.000 0.000 0.213 62 N C 0.257 175.752 175.510 -0.024 0.000 1.023 62 N CA 1.909 54.945 53.050 -0.023 0.000 4.075 62 N CB -1.145 37.323 38.487 -0.032 0.000 0.686 62 N HN 0.644 nan 8.380 nan 0.000 0.276 63 M N 1.709 121.290 119.600 -0.031 0.000 2.265 63 M HA 0.200 4.680 4.480 0.000 0.000 0.262 63 M C -1.671 174.601 176.300 -0.046 0.000 1.026 63 M CA -0.546 54.730 55.300 -0.040 0.000 0.987 63 M CB 1.435 34.003 32.600 -0.054 0.000 1.937 63 M HN 0.220 nan 8.290 nan 0.000 0.481 64 D N 3.058 123.436 120.400 -0.037 0.000 2.433 64 D HA 0.422 5.063 4.640 0.000 0.000 0.255 64 D C 1.193 177.389 176.300 -0.174 0.000 1.226 64 D CA 0.100 54.076 54.000 -0.041 0.000 1.015 64 D CB 0.482 41.326 40.800 0.073 0.000 1.091 64 D HN 0.631 nan 8.370 nan 0.000 0.527 65 G N -0.778 107.860 108.800 -0.270 0.000 2.422 65 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 65 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 65 G C 1.418 175.976 174.900 -0.570 0.000 1.146 65 G CA 0.416 45.278 45.100 -0.397 0.000 0.769 65 G HN 0.442 nan 8.290 nan 0.000 0.547 66 L N -0.071 120.617 121.223 -0.892 0.000 2.027 66 L HA -0.039 4.301 4.340 0.000 0.000 0.206 66 L C 2.960 179.618 176.870 -0.353 0.000 1.074 66 L CA 1.326 55.735 54.840 -0.718 0.000 0.745 66 L CB -0.249 41.380 42.059 -0.717 0.000 0.898 66 L HN 0.182 nan 8.230 nan 0.000 0.433 67 E N -0.095 119.949 120.200 -0.260 0.000 2.085 67 E HA -0.272 4.078 4.350 0.000 0.000 0.194 67 E C 2.029 178.539 176.600 -0.150 0.000 0.994 67 E CA 1.292 57.600 56.400 -0.154 0.000 0.801 67 E CB -0.368 29.270 29.700 -0.103 0.000 0.743 67 E HN 0.357 nan 8.360 nan 0.000 0.453 68 L N 0.737 121.855 121.223 -0.176 0.000 2.056 68 L HA -0.129 4.212 4.340 0.000 0.000 0.207 68 L C 2.323 179.097 176.870 -0.160 0.000 1.078 68 L CA 1.237 55.985 54.840 -0.154 0.000 0.749 68 L CB -0.564 41.400 42.059 -0.158 0.000 0.901 68 L HN 0.111 nan 8.230 nan 0.000 0.433 69 L N -0.322 120.783 121.223 -0.197 0.000 2.046 69 L HA -0.193 4.147 4.340 0.000 0.000 0.208 69 L C 2.425 179.209 176.870 -0.143 0.000 1.077 69 L CA 1.840 56.572 54.840 -0.180 0.000 0.747 69 L CB -0.682 41.249 42.059 -0.214 0.000 0.896 69 L HN 0.238 nan 8.230 nan 0.000 0.432 70 K N -1.237 119.079 120.400 -0.139 0.000 2.097 70 K HA -0.113 4.208 4.320 0.000 0.000 0.206 70 K C 1.867 178.415 176.600 -0.087 0.000 1.049 70 K CA 1.778 58.003 56.287 -0.103 0.000 0.933 70 K CB -0.334 32.110 32.500 -0.094 0.000 0.717 70 K HN 0.411 nan 8.250 nan 0.000 0.442 71 T N 1.495 115.993 114.554 -0.092 0.000 2.701 71 T HA -0.118 4.232 4.350 0.000 0.000 0.263 71 T C 1.855 176.509 174.700 -0.078 0.000 1.040 71 T CA 1.141 63.194 62.100 -0.078 0.000 1.147 71 T CB -0.199 68.621 68.868 -0.080 0.000 0.865 71 T HN -0.001 nan 8.240 nan 0.000 0.426 72 I N 1.207 121.721 120.570 -0.093 0.000 2.091 72 I HA -0.166 4.004 4.170 0.000 0.000 0.239 72 I C 2.573 178.641 176.117 -0.082 0.000 1.061 72 I CA 1.428 62.672 61.300 -0.093 0.000 1.317 72 I CB -0.416 37.514 38.000 -0.116 0.000 1.031 72 I HN 0.030 nan 8.210 nan 0.000 0.401 73 R N 0.357 120.805 120.500 -0.087 0.000 2.159 73 R HA -0.057 4.283 4.340 0.000 0.000 0.237 73 R C 2.057 178.321 176.300 -0.059 0.000 1.131 73 R CA 1.390 57.445 56.100 -0.075 0.000 0.982 73 R CB -1.083 29.171 30.300 -0.077 0.000 0.868 73 R HN 0.449 nan 8.270 nan 0.000 0.453 74 A N 0.764 123.550 122.820 -0.057 0.000 2.169 74 A HA -0.054 4.266 4.320 0.000 0.000 0.212 74 A C 0.474 178.034 177.584 -0.040 0.000 1.153 74 A CA 0.119 52.129 52.037 -0.045 0.000 0.756 74 A CB -0.004 18.970 19.000 -0.044 0.000 0.813 74 A HN 0.082 nan 8.150 nan 0.000 0.471 75 D N -0.429 119.945 120.400 -0.044 0.000 2.317 75 D HA 0.398 5.038 4.640 0.000 0.000 0.234 75 D C 1.321 177.600 176.300 -0.034 0.000 1.112 75 D CA 0.233 54.210 54.000 -0.037 0.000 0.840 75 D CB 1.291 42.067 40.800 -0.039 0.000 1.078 75 D HN 0.012 nan 8.370 nan 0.000 0.486 76 G N 2.830 111.614 108.800 -0.028 0.000 2.501 76 G HA2 -0.145 3.815 3.960 0.000 0.000 0.220 76 G HA3 -0.145 3.815 3.960 0.000 0.000 0.220 76 G C 1.116 176.003 174.900 -0.023 0.000 1.114 76 G CA 0.758 45.843 45.100 -0.025 0.000 0.757 76 G HN 0.580 nan 8.290 nan 0.000 0.559 77 A N 0.288 123.095 122.820 -0.022 0.000 2.218 77 A HA 0.462 4.783 4.320 0.000 0.000 0.209 77 A C 1.754 179.326 177.584 -0.020 0.000 1.168 77 A CA 1.081 53.108 52.037 -0.017 0.000 0.804 77 A CB -0.192 18.801 19.000 -0.012 0.000 0.834 77 A HN 0.597 nan 8.150 nan 0.000 0.482 78 M N -2.699 116.882 119.600 -0.031 0.000 2.722 78 M HA 0.155 4.635 4.480 0.000 0.000 0.451 78 M C 0.962 177.227 176.300 -0.058 0.000 1.225 78 M CA 0.596 55.871 55.300 -0.041 0.000 0.874 78 M CB -0.380 32.196 32.600 -0.041 0.000 1.736 78 M HN 0.118 nan 8.290 nan 0.000 0.584 79 S N 1.307 116.976 115.700 -0.052 0.000 2.420 79 S HA -0.041 4.430 4.470 0.000 0.000 0.237 79 S C 1.601 176.160 174.600 -0.069 0.000 1.023 79 S CA 1.357 59.521 58.200 -0.059 0.000 0.991 79 S CB -0.424 62.748 63.200 -0.046 0.000 0.792 79 S HN 0.667 nan 8.310 nan 0.000 0.488 80 A N 0.185 122.965 122.820 -0.066 0.000 2.345 80 A HA 0.538 4.858 4.320 0.000 0.000 0.225 80 A C 0.506 178.026 177.584 -0.106 0.000 1.243 80 A CA -0.516 51.476 52.037 -0.074 0.000 0.875 80 A CB -0.284 18.684 19.000 -0.052 0.000 0.929 80 A HN 0.431 nan 8.150 nan 0.000 0.502 81 L N 1.762 122.913 121.223 -0.120 0.000 2.562 81 L HA 0.227 4.568 4.340 0.000 0.000 0.271 81 L C -2.410 174.296 176.870 -0.274 0.000 1.167 81 L CA -1.579 53.160 54.840 -0.168 0.000 0.917 81 L CB 0.175 42.150 42.059 -0.140 0.000 1.187 81 L HN -0.003 nan 8.230 nan 0.000 0.482 82 P HA -0.006 nan 4.420 nan 0.000 0.258 82 P C -1.162 175.657 177.300 -0.802 0.000 1.187 82 P CA 0.259 62.955 63.100 -0.673 0.000 0.767 82 P CB 0.356 31.440 31.700 -1.027 0.000 0.770 83 V N 5.955 125.568 119.914 -0.502 0.000 2.350 83 V HA 0.252 4.372 4.120 0.000 0.000 0.285 83 V C -0.129 175.817 176.094 -0.247 0.000 1.014 83 V CA -0.657 61.431 62.300 -0.352 0.000 0.831 83 V CB 1.510 33.194 31.823 -0.232 0.000 1.000 83 V HN 0.312 nan 8.190 nan 0.000 0.433 84 L N 6.848 127.982 121.223 -0.149 0.000 2.265 84 L HA 0.604 4.944 4.340 0.000 0.000 0.289 84 L C -0.112 176.709 176.870 -0.082 0.000 1.033 84 L CA -0.080 54.741 54.840 -0.032 0.000 0.814 84 L CB 1.217 43.373 42.059 0.161 0.000 1.203 84 L HN 0.478 nan 8.230 nan 0.000 0.423 85 M N 5.774 125.286 119.600 -0.146 0.000 2.188 85 M HA 0.287 4.767 4.480 0.000 0.000 0.354 85 M C -0.631 175.465 176.300 -0.339 0.000 1.342 85 M CA -0.085 55.048 55.300 -0.277 0.000 1.117 85 M CB 1.033 33.360 32.600 -0.455 0.000 1.670 85 M HN 0.335 nan 8.290 nan 0.000 0.466 86 V N 3.195 122.949 119.914 -0.268 0.000 2.327 86 V HA 0.414 4.534 4.120 0.000 0.000 0.272 86 V C 0.105 176.103 176.094 -0.159 0.000 1.019 86 V CA -0.440 61.693 62.300 -0.278 0.000 0.814 86 V CB 1.320 32.965 31.823 -0.297 0.000 1.040 86 V HN 0.986 nan 8.190 nan 0.000 0.440 87 T N 2.381 116.833 114.554 -0.170 0.000 2.887 87 T HA 0.713 5.063 4.350 0.000 0.000 0.292 87 T C 0.788 175.516 174.700 0.046 0.000 1.087 87 T CA 0.365 62.452 62.100 -0.021 0.000 1.009 87 T CB 2.284 71.172 68.868 0.033 0.000 1.203 87 T HN 0.509 nan 8.240 nan 0.000 0.518 88 A N 0.945 123.808 122.820 0.071 0.000 2.308 88 A HA 0.389 4.710 4.320 0.000 0.000 0.217 88 A C 0.656 178.261 177.584 0.034 0.000 1.216 88 A CA 0.097 52.174 52.037 0.067 0.000 0.864 88 A CB -0.360 18.675 19.000 0.058 0.000 0.902 88 A HN 0.688 nan 8.150 nan 0.000 0.499 89 E N 0.534 120.737 120.200 0.004 0.000 2.159 89 E HA 0.470 4.820 4.350 0.000 0.000 0.272 89 E C 0.645 177.282 176.600 0.062 0.000 1.138 89 E CA 0.515 56.857 56.400 -0.095 0.000 0.915 89 E CB 0.693 30.165 29.700 -0.381 0.000 1.028 89 E HN 0.300 nan 8.360 nan 0.000 0.423 90 A N 5.227 128.055 122.820 0.013 0.000 2.382 90 A HA 0.119 4.439 4.320 0.000 0.000 0.228 90 A C 0.375 177.943 177.584 -0.027 0.000 1.217 90 A CA -0.195 51.865 52.037 0.039 0.000 0.923 90 A CB 0.167 19.192 19.000 0.042 0.000 0.979 90 A HN 0.395 nan 8.150 nan 0.000 0.515 91 K N 1.189 121.551 120.400 -0.064 0.000 2.448 91 K HA 0.086 4.406 4.320 0.000 0.000 0.278 91 K C 0.336 176.885 176.600 -0.085 0.000 1.009 91 K CA -0.282 55.962 56.287 -0.071 0.000 0.995 91 K CB 0.667 33.117 32.500 -0.083 0.000 0.917 91 K HN 0.037 nan 8.250 nan 0.000 0.481 92 K N 2.191 122.547 120.400 -0.073 0.000 2.209 92 K HA -0.150 4.171 4.320 0.000 0.000 0.204 92 K C 1.341 177.902 176.600 -0.066 0.000 1.048 92 K CA 1.284 57.522 56.287 -0.082 0.000 0.940 92 K CB 0.127 32.591 32.500 -0.060 0.000 0.729 92 K HN 0.522 nan 8.250 nan 0.000 0.451 93 E N 0.853 121.026 120.200 -0.045 0.000 2.268 93 E HA -0.097 4.253 4.350 0.000 0.000 0.195 93 E C 1.406 178.012 176.600 0.011 0.000 0.995 93 E CA 0.580 56.969 56.400 -0.017 0.000 0.836 93 E CB -0.014 29.677 29.700 -0.014 0.000 0.763 93 E HN 0.314 nan 8.360 nan 0.000 0.491 94 N N 0.410 119.096 118.700 -0.023 0.000 2.305 94 N HA 0.017 4.757 4.740 0.000 0.000 0.179 94 N C 2.095 177.682 175.510 0.129 0.000 1.019 94 N CA 0.431 53.510 53.050 0.047 0.000 0.869 94 N CB -0.147 38.218 38.487 -0.203 0.000 1.000 94 N HN 0.192 nan 8.380 nan 0.000 0.431 95 I N 1.210 121.686 120.570 -0.155 0.000 2.286 95 I HA -0.197 3.973 4.170 0.000 0.000 0.248 95 I C 1.957 177.978 176.117 -0.160 0.000 1.115 95 I CA 0.921 61.947 61.300 -0.456 0.000 1.392 95 I CB -0.200 37.471 38.000 -0.549 0.000 1.065 95 I HN 0.028 nan 8.210 nan 0.000 0.418 96 I N 0.776 121.308 120.570 -0.063 0.000 2.202 96 I HA -0.252 3.918 4.170 0.000 0.000 0.242 96 I C 2.841 178.981 176.117 0.039 0.000 1.091 96 I CA 1.296 62.587 61.300 -0.016 0.000 1.368 96 I CB -0.434 37.560 38.000 -0.009 0.000 1.058 96 I HN 0.161 nan 8.210 nan 0.000 0.410 97 A N 0.742 123.624 122.820 0.102 0.000 1.877 97 A HA -0.182 4.138 4.320 0.000 0.000 0.216 97 A C 2.516 180.167 177.584 0.112 0.000 1.186 97 A CA 1.986 54.104 52.037 0.135 0.000 0.620 97 A CB -0.881 18.264 19.000 0.241 0.000 0.822 97 A HN 0.434 nan 8.150 nan 0.000 0.443 98 A N -0.374 122.559 122.820 0.188 0.000 1.930 98 A HA 0.234 4.554 4.320 0.000 0.000 0.217 98 A C 2.481 180.110 177.584 0.076 0.000 1.175 98 A CA 1.904 54.011 52.037 0.117 0.000 0.627 98 A CB -0.916 18.308 19.000 0.374 0.000 0.815 98 A HN 1.005 nan 8.150 nan 0.000 0.443 99 A N -1.142 121.721 122.820 0.070 0.000 1.873 99 A HA -0.159 4.162 4.320 0.000 0.000 0.215 99 A C 2.119 179.707 177.584 0.007 0.000 1.186 99 A CA 1.583 53.637 52.037 0.029 0.000 0.616 99 A CB -0.455 18.544 19.000 -0.003 0.000 0.823 99 A HN 0.451 nan 8.150 nan 0.000 0.442 100 Q N -0.529 119.275 119.800 0.008 0.000 2.170 100 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 100 Q C 2.213 178.205 176.000 -0.013 0.000 0.976 100 Q CA 1.464 57.266 55.803 -0.002 0.000 0.858 100 Q CB -0.652 28.089 28.738 0.005 0.000 0.907 100 Q HN 0.653 nan 8.270 nan 0.000 0.433 101 A N -0.392 122.417 122.820 -0.018 0.000 2.209 101 A HA 0.230 4.550 4.320 0.000 0.000 0.212 101 A C 1.360 178.912 177.584 -0.054 0.000 1.158 101 A CA 1.214 53.224 52.037 -0.043 0.000 0.742 101 A CB -0.190 18.766 19.000 -0.072 0.000 0.790 101 A HN 0.435 nan 8.150 nan 0.000 0.472 102 G N -2.432 106.343 108.800 -0.042 0.000 2.143 102 G HA2 0.214 4.174 3.960 0.000 0.000 0.175 102 G HA3 0.214 4.174 3.960 0.000 0.000 0.175 102 G C 0.264 175.129 174.900 -0.059 0.000 1.004 102 G CA 0.005 45.075 45.100 -0.051 0.000 0.671 102 G HN 1.466 nan 8.290 nan 0.000 0.512 103 A N 0.338 123.137 122.820 -0.035 0.000 2.511 103 A HA 0.675 4.995 4.320 0.000 0.000 0.242 103 A C 1.567 179.132 177.584 -0.031 0.000 1.069 103 A CA 1.228 53.249 52.037 -0.026 0.000 0.763 103 A CB 0.421 19.460 19.000 0.066 0.000 1.001 103 A HN 0.952 nan 8.150 nan 0.000 0.498 104 S N 1.193 116.850 115.700 -0.072 0.000 2.414 104 S HA 0.275 4.746 4.470 0.000 0.000 0.227 104 S C 1.024 175.610 174.600 -0.023 0.000 1.022 104 S CA 0.992 59.146 58.200 -0.078 0.000 0.958 104 S CB -0.018 63.080 63.200 -0.170 0.000 0.797 104 S HN 1.343 nan 8.310 nan 0.000 0.493 105 G N -1.005 107.799 108.800 0.007 0.000 2.645 105 G HA2 0.601 4.561 3.960 0.000 0.000 0.292 105 G HA3 0.601 4.561 3.960 0.000 0.000 0.292 105 G C -2.193 172.789 174.900 0.137 0.000 1.415 105 G CA -0.649 44.485 45.100 0.058 0.000 0.785 105 G HN 0.151 nan 8.290 nan 0.000 0.483 106 Y N -0.151 120.139 120.300 -0.016 0.000 2.313 106 Y HA 0.517 5.068 4.550 0.001 0.000 0.320 106 Y C -1.278 174.613 175.900 -0.016 0.000 1.171 106 Y CA -0.749 57.350 58.100 -0.002 0.000 1.093 106 Y CB 1.858 40.336 38.460 0.030 0.000 1.224 106 Y HN 0.487 nan 8.280 nan 0.000 0.421 107 V N 6.795 126.725 119.914 0.026 0.000 2.555 107 V HA 0.596 4.717 4.120 0.000 0.000 0.302 107 V C -0.596 175.503 176.094 0.008 0.000 1.038 107 V CA -0.759 61.540 62.300 -0.002 0.000 0.887 107 V CB 1.858 33.541 31.823 -0.233 0.000 0.991 107 V HN 0.602 nan 8.190 nan 0.000 0.434 108 V N 2.632 122.625 119.914 0.132 0.000 2.532 108 V HA 0.646 4.766 4.120 0.000 0.000 0.295 108 V C -0.236 175.972 176.094 0.189 0.000 1.041 108 V CA -0.849 61.546 62.300 0.158 0.000 0.926 108 V CB 1.391 33.331 31.823 0.195 0.000 0.992 108 V HN 0.831 nan 8.190 nan 0.000 0.457 109 K N 5.204 125.720 120.400 0.195 0.000 2.174 109 K HA 0.517 4.837 4.320 0.000 0.000 0.275 109 K C -2.341 174.350 176.600 0.151 0.000 1.015 109 K CA -1.406 55.041 56.287 0.266 0.000 0.933 109 K CB 0.963 33.602 32.500 0.232 0.000 1.025 109 K HN 0.736 nan 8.250 nan 0.000 0.463 110 P HA 0.201 nan 4.420 nan 0.000 0.281 110 P C -1.100 176.303 177.300 0.171 0.000 1.249 110 P CA -0.416 62.746 63.100 0.102 0.000 0.810 110 P CB 0.500 32.194 31.700 -0.010 0.000 1.008 111 F N -1.328 118.635 119.950 0.021 0.000 2.611 111 F HA 0.739 5.266 4.527 0.000 0.000 0.324 111 F C 0.148 175.959 175.800 0.018 0.000 1.061 111 F CA -1.005 57.009 58.000 0.024 0.000 0.954 111 F CB 1.004 40.022 39.000 0.029 0.000 1.301 111 F HN 0.365 nan 8.300 nan 0.000 0.482 112 T N -1.387 113.228 114.554 0.101 0.000 2.912 112 T HA 0.619 4.969 4.350 0.000 0.000 0.280 112 T C 0.952 175.706 174.700 0.091 0.000 0.989 112 T CA -0.259 61.843 62.100 0.004 0.000 0.995 112 T CB 1.454 70.345 68.868 0.038 0.000 1.077 112 T HN 1.032 nan 8.240 nan 0.000 0.531 113 A N 1.213 124.050 122.820 0.028 0.000 1.865 113 A HA 0.120 4.440 4.320 0.000 0.000 0.217 113 A C 2.662 180.310 177.584 0.107 0.000 1.191 113 A CA 2.170 54.250 52.037 0.071 0.000 0.623 113 A CB -1.652 17.364 19.000 0.028 0.000 0.826 113 A HN 1.333 nan 8.150 nan 0.000 0.444 114 A N -1.159 121.709 122.820 0.079 0.000 1.908 114 A HA -0.142 4.178 4.320 0.000 0.000 0.218 114 A C 2.307 179.948 177.584 0.095 0.000 1.181 114 A CA 2.480 54.563 52.037 0.076 0.000 0.627 114 A CB -1.394 17.640 19.000 0.056 0.000 0.818 114 A HN 0.462 nan 8.150 nan 0.000 0.445 115 T N -0.150 114.480 114.554 0.127 0.000 2.746 115 T HA -0.132 4.219 4.350 0.000 0.000 0.267 115 T C 1.829 176.597 174.700 0.112 0.000 1.039 115 T CA 1.523 63.701 62.100 0.131 0.000 1.142 115 T CB -0.337 68.639 68.868 0.180 0.000 0.866 115 T HN 0.345 nan 8.240 nan 0.000 0.444 116 L N 1.249 122.573 121.223 0.169 0.000 2.027 116 L HA -0.001 4.339 4.340 0.000 0.000 0.206 116 L C 2.514 179.408 176.870 0.041 0.000 1.074 116 L CA 1.920 56.806 54.840 0.078 0.000 0.745 116 L CB -0.544 41.621 42.059 0.177 0.000 0.898 116 L HN 0.282 nan 8.230 nan 0.000 0.433 117 E N -0.515 119.729 120.200 0.074 0.000 2.077 117 E HA -0.270 4.080 4.350 0.000 0.000 0.193 117 E C 1.903 178.537 176.600 0.056 0.000 0.989 117 E CA 1.623 58.065 56.400 0.071 0.000 0.800 117 E CB -0.135 29.617 29.700 0.087 0.000 0.746 117 E HN 0.674 nan 8.360 nan 0.000 0.452 118 E N 0.231 120.463 120.200 0.054 0.000 2.031 118 E HA -0.188 4.162 4.350 0.000 0.000 0.193 118 E C 2.150 178.762 176.600 0.021 0.000 0.994 118 E CA 1.095 57.523 56.400 0.047 0.000 0.800 118 E CB 0.023 29.752 29.700 0.049 0.000 0.752 118 E HN 0.073 nan 8.360 nan 0.000 0.447 119 K N 0.705 121.109 120.400 0.006 0.000 2.147 119 K HA -0.091 4.229 4.320 0.000 0.000 0.205 119 K C 2.149 178.707 176.600 -0.071 0.000 1.049 119 K CA 0.805 57.083 56.287 -0.015 0.000 0.936 119 K CB -0.331 32.160 32.500 -0.015 0.000 0.722 119 K HN 0.201 nan 8.250 nan 0.000 0.446 120 L N 1.018 122.164 121.223 -0.127 0.000 2.044 120 L HA -0.125 4.216 4.340 0.000 0.000 0.205 120 L C 1.915 178.483 176.870 -0.503 0.000 1.075 120 L CA 0.881 55.502 54.840 -0.365 0.000 0.747 120 L CB -0.368 41.481 42.059 -0.350 0.000 0.903 120 L HN 0.159 nan 8.230 nan 0.000 0.435 121 N N 0.248 118.882 118.700 -0.111 0.000 2.223 121 N HA -0.225 4.516 4.740 0.000 0.000 0.185 121 N C 1.715 177.268 175.510 0.072 0.000 1.016 121 N CA 1.116 54.242 53.050 0.126 0.000 0.863 121 N CB -0.147 38.448 38.487 0.180 0.000 0.983 121 N HN 0.304 nan 8.380 nan 0.000 0.429 122 K N 0.705 121.109 120.400 0.007 0.000 2.097 122 K HA -0.048 4.272 4.320 0.000 0.000 0.206 122 K C 1.764 178.374 176.600 0.017 0.000 1.049 122 K CA 0.740 57.042 56.287 0.025 0.000 0.933 122 K CB 0.115 32.625 32.500 0.016 0.000 0.717 122 K HN -0.012 nan 8.250 nan 0.000 0.442 123 I N 0.726 121.263 120.570 -0.054 0.000 2.163 123 I HA -0.219 3.951 4.170 0.000 0.000 0.240 123 I C 2.077 178.242 176.117 0.080 0.000 1.081 123 I CA 1.300 62.585 61.300 -0.025 0.000 1.353 123 I CB -1.349 36.636 38.000 -0.026 0.000 1.054 123 I HN 0.070 nan 8.210 nan 0.000 0.407 124 F N 1.544 121.588 119.950 0.157 0.000 2.154 124 F HA -0.226 4.302 4.527 0.001 0.000 0.301 124 F C 2.628 178.481 175.800 0.088 0.000 1.087 124 F CA 1.410 59.486 58.000 0.127 0.000 1.274 124 F CB -1.182 37.891 39.000 0.121 0.000 1.009 124 F HN 0.134 nan 8.300 nan 0.000 0.485 125 E N 0.249 120.601 120.200 0.254 0.000 2.072 125 E HA -0.168 4.182 4.350 0.000 0.000 0.191 125 E C 2.135 178.801 176.600 0.111 0.000 0.985 125 E CA 1.008 57.504 56.400 0.159 0.000 0.801 125 E CB -0.138 29.635 29.700 0.121 0.000 0.750 125 E HN 0.093 nan 8.360 nan 0.000 0.452 126 K N 0.051 120.506 120.400 0.093 0.000 2.097 126 K HA -0.011 4.309 4.320 0.000 0.000 0.206 126 K C 1.453 178.089 176.600 0.061 0.000 1.049 126 K CA 1.146 57.470 56.287 0.060 0.000 0.933 126 K CB -0.112 32.411 32.500 0.038 0.000 0.717 126 K HN 0.170 nan 8.250 nan 0.000 0.442 127 L N -0.712 120.563 121.223 0.087 0.000 2.592 127 L HA 0.266 4.606 4.340 0.000 0.000 0.227 127 L C 0.707 177.628 176.870 0.085 0.000 1.127 127 L CA 0.186 55.072 54.840 0.077 0.000 0.884 127 L CB -0.060 42.048 42.059 0.083 0.000 1.065 127 L HN 0.468 nan 8.230 nan 0.000 0.457 128 G N 0.977 109.836 108.800 0.099 0.000 2.272 128 G HA2 -0.284 3.677 3.960 0.000 0.000 0.280 128 G HA3 -0.284 3.677 3.960 0.000 0.000 0.280 128 G C 0.049 175.000 174.900 0.085 0.000 1.067 128 G CA 0.248 45.397 45.100 0.082 0.000 0.902 128 G HN 0.251 nan 8.290 nan 0.000 0.500 129 M N 0.000 119.679 119.600 0.131 0.000 2.572 129 M HA 0.000 4.480 4.480 0.000 0.000 0.227 129 M CA 0.000 55.351 55.300 0.086 0.000 0.988 129 M CB 0.000 32.706 32.600 0.177 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411