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 2b1j_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP 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 0.000 177.496 177.584 -0.147 0.000 1.274 2 A CA 0.000 51.675 52.037 -0.603 0.000 0.836 2 A CB 0.000 18.785 19.000 -0.358 0.000 0.831 3 D N 1.773 122.135 120.400 -0.063 0.000 2.402 3 D HA 0.092 4.727 4.640 -0.008 0.000 0.268 3 D C 0.986 177.397 176.300 0.186 0.000 1.294 3 D CA 0.258 54.279 54.000 0.034 0.000 0.945 3 D CB 0.737 41.557 40.800 0.034 0.000 1.112 3 D HN 0.139 nan 8.370 nan 0.000 0.517 4 K N 3.092 123.543 120.400 0.085 0.000 2.589 4 K HA -0.168 4.147 4.320 -0.008 0.000 0.195 4 K C 1.013 177.750 176.600 0.229 0.000 1.040 4 K CA 0.432 56.751 56.287 0.053 0.000 0.950 4 K CB 0.124 32.490 32.500 -0.223 0.000 0.781 4 K HN 0.461 nan 8.250 nan 0.000 0.486 5 E N 0.414 120.734 120.200 0.200 0.000 2.476 5 E HA 0.025 4.370 4.350 -0.008 0.000 0.199 5 E C -0.215 176.502 176.600 0.196 0.000 1.021 5 E CA -0.199 56.298 56.400 0.161 0.000 0.907 5 E CB 0.112 29.860 29.700 0.080 0.000 0.974 5 E HN 0.038 nan 8.360 nan 0.000 0.489 6 L N 2.162 123.541 121.223 0.259 0.000 2.628 6 L HA -0.010 4.325 4.340 -0.008 0.000 0.274 6 L C -0.039 176.939 176.870 0.179 0.000 1.209 6 L CA 0.844 55.777 54.840 0.156 0.000 0.930 6 L CB 0.235 42.356 42.059 0.103 0.000 1.183 6 L HN -0.091 nan 8.230 nan 0.000 0.492 7 K N 5.046 125.486 120.400 0.067 0.000 2.338 7 K HA 0.212 4.527 4.320 -0.008 0.000 0.290 7 K C -0.997 175.705 176.600 0.170 0.000 1.069 7 K CA -0.259 56.100 56.287 0.120 0.000 0.941 7 K CB 0.166 32.622 32.500 -0.074 0.000 1.023 7 K HN 0.405 nan 8.250 nan 0.000 0.477 8 F N 3.997 124.061 119.950 0.190 0.000 2.399 8 F HA 0.326 4.850 4.527 -0.006 0.000 0.334 8 F C -0.032 175.919 175.800 0.253 0.000 1.097 8 F CA -0.950 57.170 58.000 0.200 0.000 1.076 8 F CB 1.035 40.071 39.000 0.060 0.000 1.162 8 F HN 0.316 nan 8.300 nan 0.000 0.495 9 L N 4.092 125.514 121.223 0.331 0.000 2.319 9 L HA 0.608 4.943 4.340 -0.008 0.000 0.281 9 L C -1.181 175.759 176.870 0.117 0.000 1.005 9 L CA -0.523 54.375 54.840 0.096 0.000 0.828 9 L CB 1.183 43.072 42.059 -0.284 0.000 1.227 9 L HN 0.326 nan 8.230 nan 0.000 0.415 10 V N 6.180 126.160 119.914 0.111 0.000 2.350 10 V HA 0.461 4.576 4.120 -0.008 0.000 0.276 10 V C -0.296 175.819 176.094 0.035 0.000 1.028 10 V CA -0.568 61.788 62.300 0.093 0.000 0.860 10 V CB 1.557 33.439 31.823 0.099 0.000 0.990 10 V HN 0.507 nan 8.190 nan 0.000 0.453 11 V N 4.449 124.370 119.914 0.013 0.000 2.384 11 V HA 0.656 4.771 4.120 -0.008 0.000 0.287 11 V C -0.484 175.596 176.094 -0.023 0.000 1.020 11 V CA -0.348 61.937 62.300 -0.025 0.000 0.850 11 V CB 1.572 33.358 31.823 -0.063 0.000 0.987 11 V HN 0.935 nan 8.190 nan 0.000 0.436 12 D N 3.067 123.449 120.400 -0.030 0.000 2.812 12 D HA 0.072 4.707 4.640 -0.008 0.000 0.210 12 D C 0.046 176.299 176.300 -0.077 0.000 1.260 12 D CA -0.274 53.695 54.000 -0.053 0.000 0.817 12 D CB 2.372 43.178 40.800 0.011 0.000 1.694 12 D HN 0.659 nan 8.370 nan 0.000 0.530 13 D N 2.113 122.389 120.400 -0.208 0.000 2.378 13 D HA -0.076 4.560 4.640 -0.008 0.000 0.222 13 D C 0.391 176.670 176.300 -0.036 0.000 0.980 13 D CA 0.390 54.267 54.000 -0.205 0.000 0.907 13 D CB -0.100 40.495 40.800 -0.341 0.000 0.899 13 D HN 0.245 nan 8.370 nan 0.000 0.527 14 F N 0.865 120.827 119.950 0.020 0.000 2.375 14 F HA 0.190 4.714 4.527 -0.005 0.000 0.361 14 F C 1.544 177.353 175.800 0.014 0.000 1.117 14 F CA -1.125 56.885 58.000 0.017 0.000 1.037 14 F CB 1.887 40.898 39.000 0.018 0.000 1.192 14 F HN -0.241 nan 8.300 nan 0.000 0.452 15 S N 1.350 117.173 115.700 0.205 0.000 2.365 15 S HA -0.207 4.258 4.470 -0.008 0.000 0.225 15 S C 2.089 176.740 174.600 0.084 0.000 1.039 15 S CA 2.111 60.377 58.200 0.110 0.000 1.033 15 S CB -0.203 63.041 63.200 0.074 0.000 0.887 15 S HN 0.744 nan 8.310 nan 0.000 0.447 16 T N 1.775 116.371 114.554 0.071 0.000 2.720 16 T HA -0.136 4.209 4.350 -0.008 0.000 0.268 16 T C 1.811 176.538 174.700 0.044 0.000 1.037 16 T CA 1.666 63.788 62.100 0.035 0.000 1.144 16 T CB -0.326 68.543 68.868 0.001 0.000 0.864 16 T HN 0.241 nan 8.240 nan 0.000 0.444 17 M N 1.214 120.867 119.600 0.090 0.000 2.117 17 M HA 0.008 4.483 4.480 -0.008 0.000 0.262 17 M C 2.101 178.441 176.300 0.067 0.000 1.065 17 M CA 1.469 56.817 55.300 0.080 0.000 1.114 17 M CB -0.359 32.329 32.600 0.146 0.000 1.361 17 M HN 0.023 nan 8.290 nan 0.000 0.408 18 R N -1.077 119.470 120.500 0.079 0.000 2.096 18 R HA -0.153 4.182 4.340 -0.008 0.000 0.235 18 R C 2.325 178.654 176.300 0.048 0.000 1.127 18 R CA 1.536 57.676 56.100 0.066 0.000 0.968 18 R CB -0.482 29.856 30.300 0.064 0.000 0.861 18 R HN 0.283 nan 8.270 nan 0.000 0.440 19 R N 1.393 121.916 120.500 0.038 0.000 2.073 19 R HA -0.053 4.282 4.340 -0.008 0.000 0.234 19 R C 2.020 178.324 176.300 0.006 0.000 1.134 19 R CA 1.396 57.509 56.100 0.022 0.000 0.952 19 R CB -0.528 29.781 30.300 0.016 0.000 0.850 19 R HN 0.167 nan 8.270 nan 0.000 0.433 20 I N -0.368 120.196 120.570 -0.009 0.000 2.099 20 I HA -0.306 3.859 4.170 -0.008 0.000 0.239 20 I C 2.114 178.213 176.117 -0.031 0.000 1.066 20 I CA 1.483 62.755 61.300 -0.047 0.000 1.324 20 I CB -0.410 37.531 38.000 -0.099 0.000 1.037 20 I HN 0.011 nan 8.210 nan 0.000 0.401 21 V N 0.913 120.835 119.914 0.012 0.000 2.255 21 V HA -0.337 3.779 4.120 -0.008 0.000 0.247 21 V C 2.652 178.768 176.094 0.038 0.000 1.051 21 V CA 2.216 64.567 62.300 0.085 0.000 1.018 21 V CB -0.877 31.036 31.823 0.151 0.000 0.641 21 V HN 0.441 nan 8.190 nan 0.000 0.445 22 R N 0.370 120.886 120.500 0.026 0.000 2.112 22 R HA -0.240 4.096 4.340 -0.008 0.000 0.242 22 R C 2.215 178.516 176.300 0.001 0.000 1.137 22 R CA 2.351 58.458 56.100 0.011 0.000 0.944 22 R CB -0.474 29.843 30.300 0.027 0.000 0.857 22 R HN 0.564 nan 8.270 nan 0.000 0.435 23 N N 0.568 119.270 118.700 0.003 0.000 2.223 23 N HA -0.148 4.587 4.740 -0.008 0.000 0.185 23 N C 1.898 177.409 175.510 0.001 0.000 1.016 23 N CA 1.144 54.193 53.050 -0.001 0.000 0.863 23 N CB -0.081 38.401 38.487 -0.008 0.000 0.983 23 N HN 0.329 nan 8.380 nan 0.000 0.429 24 L N 0.670 121.898 121.223 0.009 0.000 2.156 24 L HA -0.054 4.281 4.340 -0.008 0.000 0.208 24 L C 2.247 179.140 176.870 0.039 0.000 1.095 24 L CA 0.517 55.378 54.840 0.035 0.000 0.770 24 L CB -0.234 41.877 42.059 0.086 0.000 0.914 24 L HN 0.120 nan 8.230 nan 0.000 0.439 25 L N -0.123 121.102 121.223 0.003 0.000 2.056 25 L HA -0.221 4.114 4.340 -0.008 0.000 0.207 25 L C 2.703 179.595 176.870 0.037 0.000 1.078 25 L CA 1.252 56.080 54.840 -0.021 0.000 0.749 25 L CB -0.453 41.477 42.059 -0.216 0.000 0.901 25 L HN 0.249 nan 8.230 nan 0.000 0.433 26 K N 0.800 121.205 120.400 0.008 0.000 2.032 26 K HA -0.294 4.022 4.320 -0.008 0.000 0.209 26 K C 2.010 178.599 176.600 -0.019 0.000 1.048 26 K CA 2.086 58.373 56.287 0.000 0.000 0.927 26 K CB -0.134 32.367 32.500 0.001 0.000 0.712 26 K HN 0.266 nan 8.250 nan 0.000 0.441 27 E N 0.483 120.679 120.200 -0.008 0.000 2.209 27 E HA -0.173 4.172 4.350 -0.008 0.000 0.196 27 E C 1.691 178.276 176.600 -0.024 0.000 0.993 27 E CA 0.988 57.381 56.400 -0.012 0.000 0.819 27 E CB -0.010 29.691 29.700 0.001 0.000 0.745 27 E HN 0.429 nan 8.360 nan 0.000 0.477 28 L N -1.059 120.156 121.223 -0.013 0.000 2.558 28 L HA 0.228 4.563 4.340 -0.008 0.000 0.225 28 L C 1.464 178.188 176.870 -0.243 0.000 1.128 28 L CA 0.466 55.283 54.840 -0.039 0.000 0.868 28 L CB 0.345 42.468 42.059 0.107 0.000 1.006 28 L HN 0.454 nan 8.230 nan 0.000 0.454 29 G N -0.407 108.251 108.800 -0.236 0.000 2.179 29 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.220 29 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.220 29 G C -0.064 174.582 174.900 -0.422 0.000 0.990 29 G CA -0.644 44.245 45.100 -0.352 0.000 0.646 29 G HN 0.131 nan 8.290 nan 0.000 0.517 30 F N 1.868 121.780 119.950 -0.063 0.000 2.334 30 F HA 0.503 5.025 4.527 -0.009 0.000 0.367 30 F C 1.064 176.830 175.800 -0.057 0.000 1.115 30 F CA -1.097 56.866 58.000 -0.061 0.000 1.116 30 F CB 1.151 40.014 39.000 -0.228 0.000 1.230 30 F HN -0.071 nan 8.300 nan 0.000 0.484 31 N N 1.311 120.102 118.700 0.151 0.000 2.250 31 N HA -0.049 4.686 4.740 -0.008 0.000 0.190 31 N C 0.159 175.746 175.510 0.128 0.000 1.116 31 N CA 0.154 53.264 53.050 0.100 0.000 0.881 31 N CB 0.170 38.691 38.487 0.056 0.000 1.006 31 N HN 0.344 nan 8.380 nan 0.000 0.491 32 N N 1.574 120.392 118.700 0.197 0.000 2.968 32 N HA 0.111 4.847 4.740 -0.008 0.000 0.271 32 N C -1.369 174.293 175.510 0.255 0.000 1.174 32 N CA 0.067 53.234 53.050 0.195 0.000 1.096 32 N CB 0.012 38.615 38.487 0.194 0.000 1.403 32 N HN -0.210 nan 8.380 nan 0.000 0.522 33 V N 1.986 122.016 119.914 0.194 0.000 2.487 33 V HA 0.417 4.533 4.120 -0.008 0.000 0.298 33 V C 0.103 176.311 176.094 0.190 0.000 1.028 33 V CA -0.868 61.558 62.300 0.211 0.000 0.860 33 V CB 1.866 33.762 31.823 0.121 0.000 0.991 33 V HN 0.347 nan 8.190 nan 0.000 0.427 34 E N 2.795 123.143 120.200 0.248 0.000 2.235 34 E HA 0.604 4.950 4.350 -0.008 0.000 0.265 34 E C -0.985 175.698 176.600 0.140 0.000 0.940 34 E CA -0.644 55.886 56.400 0.217 0.000 0.819 34 E CB 2.929 32.853 29.700 0.373 0.000 1.206 34 E HN 0.705 nan 8.360 nan 0.000 0.409 35 E N 0.141 120.395 120.200 0.091 0.000 2.256 35 E HA 0.672 5.017 4.350 -0.008 0.000 0.267 35 E C -1.227 175.383 176.600 0.017 0.000 0.892 35 E CA -0.854 55.577 56.400 0.052 0.000 0.775 35 E CB 2.180 31.912 29.700 0.053 0.000 1.207 35 E HN 0.462 nan 8.360 nan 0.000 0.420 36 A N 1.640 124.455 122.820 -0.008 0.000 2.454 36 A HA 0.371 4.686 4.320 -0.008 0.000 0.302 36 A C 0.065 177.635 177.584 -0.024 0.000 1.079 36 A CA -0.561 51.458 52.037 -0.031 0.000 0.731 36 A CB 1.270 20.225 19.000 -0.075 0.000 1.299 36 A HN 0.736 nan 8.150 nan 0.000 0.413 37 E N -0.136 120.050 120.200 -0.025 0.000 2.250 37 E HA 0.075 4.420 4.350 -0.008 0.000 0.192 37 E C -0.475 176.092 176.600 -0.054 0.000 0.986 37 E CA 1.164 57.549 56.400 -0.025 0.000 0.849 37 E CB 0.258 29.953 29.700 -0.009 0.000 0.797 37 E HN 0.845 nan 8.360 nan 0.000 0.482 38 D N -3.032 117.331 120.400 -0.062 0.000 2.713 38 D HA 0.122 4.757 4.640 -0.008 0.000 0.306 38 D C 0.882 177.130 176.300 -0.087 0.000 1.299 38 D CA -0.287 53.665 54.000 -0.080 0.000 0.823 38 D CB -0.033 40.724 40.800 -0.071 0.000 1.353 38 D HN -0.129 nan 8.370 nan 0.000 0.447 39 G N -0.468 108.272 108.800 -0.099 0.000 2.469 39 G HA2 -0.224 3.732 3.960 -0.008 0.000 0.219 39 G HA3 -0.224 3.732 3.960 -0.008 0.000 0.219 39 G C 1.346 176.192 174.900 -0.089 0.000 1.150 39 G CA 1.480 46.516 45.100 -0.106 0.000 0.763 39 G HN 0.316 nan 8.290 nan 0.000 0.561 40 V N 1.154 121.024 119.914 -0.072 0.000 2.307 40 V HA -0.156 3.960 4.120 -0.008 0.000 0.245 40 V C 2.496 178.557 176.094 -0.055 0.000 1.045 40 V CA 2.288 64.553 62.300 -0.058 0.000 1.024 40 V CB -0.420 31.377 31.823 -0.045 0.000 0.651 40 V HN 0.440 nan 8.190 nan 0.000 0.449 41 D N 0.077 120.445 120.400 -0.053 0.000 2.178 41 D HA -0.123 4.512 4.640 -0.008 0.000 0.201 41 D C 2.073 178.332 176.300 -0.069 0.000 0.980 41 D CA 1.438 55.410 54.000 -0.047 0.000 0.842 41 D CB -0.069 40.708 40.800 -0.038 0.000 0.948 41 D HN 0.380 nan 8.370 nan 0.000 0.472 42 A N 0.059 122.823 122.820 -0.092 0.000 1.873 42 A HA -0.062 4.253 4.320 -0.008 0.000 0.215 42 A C 2.432 179.932 177.584 -0.140 0.000 1.186 42 A CA 1.051 53.005 52.037 -0.137 0.000 0.616 42 A CB -0.860 18.056 19.000 -0.140 0.000 0.823 42 A HN 0.338 nan 8.150 nan 0.000 0.442 43 L N -0.123 121.038 121.223 -0.103 0.000 2.046 43 L HA -0.227 4.108 4.340 -0.008 0.000 0.208 43 L C 2.332 179.168 176.870 -0.057 0.000 1.077 43 L CA 1.264 56.055 54.840 -0.082 0.000 0.747 43 L CB -0.705 41.314 42.059 -0.067 0.000 0.896 43 L HN 0.370 nan 8.230 nan 0.000 0.432 44 N N 0.403 119.076 118.700 -0.046 0.000 2.137 44 N HA -0.195 4.541 4.740 -0.008 0.000 0.190 44 N C 1.745 177.250 175.510 -0.007 0.000 1.017 44 N CA 1.398 54.435 53.050 -0.022 0.000 0.859 44 N CB -0.130 38.347 38.487 -0.017 0.000 1.002 44 N HN 0.413 nan 8.380 nan 0.000 0.428 45 K N 0.326 120.707 120.400 -0.033 0.000 2.167 45 K HA 0.120 4.435 4.320 -0.008 0.000 0.203 45 K C 2.074 178.696 176.600 0.036 0.000 1.052 45 K CA 0.323 56.610 56.287 0.000 0.000 0.956 45 K CB 0.004 32.460 32.500 -0.074 0.000 0.735 45 K HN 0.102 nan 8.250 nan 0.000 0.451 46 L N 1.309 122.479 121.223 -0.088 0.000 2.141 46 L HA -0.190 4.145 4.340 -0.008 0.000 0.209 46 L C 2.350 179.274 176.870 0.090 0.000 1.094 46 L CA 1.176 56.005 54.840 -0.018 0.000 0.763 46 L CB -0.336 41.662 42.059 -0.101 0.000 0.908 46 L HN 0.248 nan 8.230 nan 0.000 0.437 47 Q N -0.131 119.696 119.800 0.045 0.000 2.181 47 Q HA -0.198 4.137 4.340 -0.008 0.000 0.205 47 Q C 2.202 178.241 176.000 0.065 0.000 0.980 47 Q CA 1.470 57.297 55.803 0.041 0.000 0.862 47 Q CB -0.271 28.479 28.738 0.019 0.000 0.905 47 Q HN 0.556 nan 8.270 nan 0.000 0.429 48 A N 0.903 123.783 122.820 0.101 0.000 2.259 48 A HA 0.179 4.494 4.320 -0.008 0.000 0.212 48 A C 1.099 178.731 177.584 0.080 0.000 1.178 48 A CA 0.749 52.842 52.037 0.093 0.000 0.734 48 A CB -1.094 17.979 19.000 0.121 0.000 0.774 48 A HN 0.436 nan 8.150 nan 0.000 0.481 49 G N -2.353 106.515 108.800 0.113 0.000 2.914 49 G HA2 0.237 4.192 3.960 -0.008 0.000 0.254 49 G HA3 0.237 4.192 3.960 -0.008 0.000 0.254 49 G C 1.237 176.130 174.900 -0.012 0.000 1.449 49 G CA 0.442 45.587 45.100 0.075 0.000 0.925 49 G HN 2.117 nan 8.290 nan 0.000 0.555 50 G N -2.599 106.164 108.800 -0.061 0.000 2.213 50 G HA2 -0.141 3.815 3.960 -0.008 0.000 0.236 50 G HA3 -0.141 3.815 3.960 -0.008 0.000 0.236 50 G C 0.454 175.187 174.900 -0.278 0.000 0.991 50 G CA 1.017 46.001 45.100 -0.193 0.000 0.629 50 G HN 1.596 nan 8.290 nan 0.000 0.517 51 Y N 0.620 120.912 120.300 -0.012 0.000 2.319 51 Y HA 0.495 5.041 4.550 -0.008 0.000 0.328 51 Y C 1.582 177.450 175.900 -0.053 0.000 1.133 51 Y CA 0.735 58.821 58.100 -0.024 0.000 1.265 51 Y CB 1.812 40.260 38.460 -0.022 0.000 1.218 51 Y HN 0.115 nan 8.280 nan 0.000 0.508 52 G N 1.976 110.806 108.800 0.049 0.000 3.079 52 G HA2 0.147 4.102 3.960 -0.008 0.000 0.233 52 G HA3 0.147 4.102 3.960 -0.008 0.000 0.233 52 G C -0.891 173.970 174.900 -0.065 0.000 1.062 52 G CA 0.221 45.309 45.100 -0.019 0.000 0.809 52 G HN 0.414 nan 8.290 nan 0.000 0.535 53 F N 0.335 120.104 119.950 -0.303 0.000 2.635 53 F HA 0.569 5.092 4.527 -0.008 0.000 0.314 53 F C -1.418 174.250 175.800 -0.220 0.000 1.119 53 F CA -1.031 56.726 58.000 -0.405 0.000 1.000 53 F CB 2.135 40.551 39.000 -0.974 0.000 1.278 53 F HN -0.143 nan 8.300 nan 0.000 0.446 54 V N 6.355 126.255 119.914 -0.023 0.000 2.487 54 V HA 0.512 4.627 4.120 -0.008 0.000 0.298 54 V C -0.392 175.803 176.094 0.169 0.000 1.028 54 V CA -0.664 61.669 62.300 0.056 0.000 0.860 54 V CB 1.897 33.660 31.823 -0.101 0.000 0.991 54 V HN 0.557 nan 8.190 nan 0.000 0.427 55 I N 3.699 124.396 120.570 0.213 0.000 2.355 55 I HA 0.481 4.646 4.170 -0.008 0.000 0.288 55 I C -0.058 176.091 176.117 0.055 0.000 0.999 55 I CA 0.023 61.422 61.300 0.164 0.000 1.163 55 I CB 1.785 39.896 38.000 0.185 0.000 1.316 55 I HN 0.622 nan 8.210 nan 0.000 0.454 56 S N 4.633 120.329 115.700 -0.007 0.000 2.521 56 S HA 0.315 4.780 4.470 -0.008 0.000 0.295 56 S C -0.688 173.887 174.600 -0.043 0.000 1.098 56 S CA -0.706 57.468 58.200 -0.044 0.000 0.999 56 S CB 1.592 64.735 63.200 -0.095 0.000 1.034 56 S HN 0.648 nan 8.310 nan 0.000 0.483 57 D N 2.462 122.845 120.400 -0.029 0.000 2.361 57 D HA 0.084 4.719 4.640 -0.008 0.000 0.239 57 D C 0.749 177.058 176.300 0.016 0.000 1.200 57 D CA -0.284 53.718 54.000 0.004 0.000 0.915 57 D CB 0.370 41.153 40.800 -0.028 0.000 1.170 57 D HN 0.642 nan 8.370 nan 0.000 0.444 58 W N 1.687 122.930 121.300 -0.095 0.000 2.601 58 W HA 0.131 4.787 4.660 -0.008 0.000 0.292 58 W C -0.360 176.119 176.519 -0.067 0.000 1.153 58 W CA 0.099 57.401 57.345 -0.073 0.000 1.448 58 W CB -0.126 29.310 29.460 -0.040 0.000 1.113 58 W HN 0.270 nan 8.180 nan 0.000 0.548 59 N N 1.967 120.836 118.700 0.280 0.000 2.420 59 N HA 0.262 4.998 4.740 -0.008 0.000 0.249 59 N C -0.586 174.885 175.510 -0.064 0.000 1.033 59 N CA 0.502 53.637 53.050 0.140 0.000 0.944 59 N CB 0.887 39.461 38.487 0.145 0.000 1.113 59 N HN 0.014 nan 8.380 nan 0.000 0.502 60 M N 1.966 121.516 119.600 -0.084 0.000 2.520 60 M HA 0.430 4.905 4.480 -0.008 0.000 0.283 60 M C -2.578 173.669 176.300 -0.088 0.000 1.237 60 M CA -1.597 53.623 55.300 -0.134 0.000 0.885 60 M CB 3.185 35.702 32.600 -0.139 0.000 1.727 60 M HN 0.162 nan 8.290 nan 0.000 0.468 61 P HA 0.346 nan 4.420 nan 0.000 0.277 61 P C -0.474 176.797 177.300 -0.048 0.000 1.271 61 P CA 0.068 63.141 63.100 -0.044 0.000 0.795 61 P CB 0.772 32.456 31.700 -0.026 0.000 1.101 62 N N -1.910 116.768 118.700 -0.036 0.000 1.904 62 N HA -0.219 4.516 4.740 -0.008 0.000 0.217 62 N C 0.313 175.793 175.510 -0.051 0.000 1.020 62 N CA 1.987 55.014 53.050 -0.038 0.000 3.606 62 N CB -1.035 37.429 38.487 -0.038 0.000 0.733 62 N HN 0.626 nan 8.380 nan 0.000 0.351 63 M N 1.734 121.293 119.600 -0.069 0.000 2.355 63 M HA 0.125 4.600 4.480 -0.008 0.000 0.232 63 M C -1.762 174.464 176.300 -0.124 0.000 0.988 63 M CA -0.458 54.788 55.300 -0.090 0.000 0.931 63 M CB 1.193 33.739 32.600 -0.089 0.000 2.294 63 M HN 0.180 nan 8.290 nan 0.000 0.459 64 D N 2.829 123.138 120.400 -0.151 0.000 2.398 64 D HA 0.439 5.074 4.640 -0.008 0.000 0.247 64 D C 1.273 177.377 176.300 -0.327 0.000 1.227 64 D CA 0.136 54.003 54.000 -0.222 0.000 0.980 64 D CB 0.497 41.157 40.800 -0.233 0.000 1.106 64 D HN 0.600 nan 8.370 nan 0.000 0.493 65 G N -0.607 107.924 108.800 -0.449 0.000 2.469 65 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.219 65 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.219 65 G C 1.268 175.826 174.900 -0.570 0.000 1.150 65 G CA 1.000 45.813 45.100 -0.479 0.000 0.763 65 G HN 0.433 nan 8.290 nan 0.000 0.561 66 L N 0.677 121.366 121.223 -0.889 0.000 2.017 66 L HA 0.014 4.349 4.340 -0.008 0.000 0.208 66 L C 2.626 179.288 176.870 -0.346 0.000 1.073 66 L CA 2.574 57.016 54.840 -0.664 0.000 0.745 66 L CB -0.627 40.996 42.059 -0.726 0.000 0.894 66 L HN 0.318 nan 8.230 nan 0.000 0.432 67 E N -0.766 119.254 120.200 -0.299 0.000 2.153 67 E HA -0.232 4.114 4.350 -0.008 0.000 0.194 67 E C 2.036 178.536 176.600 -0.166 0.000 0.988 67 E CA 1.357 57.645 56.400 -0.186 0.000 0.811 67 E CB -0.440 29.169 29.700 -0.153 0.000 0.746 67 E HN 0.427 nan 8.360 nan 0.000 0.466 68 L N -0.001 121.105 121.223 -0.195 0.000 2.027 68 L HA -0.035 4.300 4.340 -0.008 0.000 0.206 68 L C 2.149 178.927 176.870 -0.153 0.000 1.074 68 L CA 1.619 56.362 54.840 -0.163 0.000 0.745 68 L CB -0.858 41.096 42.059 -0.174 0.000 0.898 68 L HN 0.365 nan 8.230 nan 0.000 0.433 69 L N -0.229 120.887 121.223 -0.178 0.000 2.017 69 L HA -0.201 4.134 4.340 -0.008 0.000 0.208 69 L C 2.452 179.251 176.870 -0.119 0.000 1.073 69 L CA 1.897 56.647 54.840 -0.151 0.000 0.745 69 L CB -0.753 41.210 42.059 -0.160 0.000 0.894 69 L HN 0.248 nan 8.230 nan 0.000 0.432 70 K N -1.206 119.123 120.400 -0.119 0.000 2.097 70 K HA -0.126 4.189 4.320 -0.008 0.000 0.206 70 K C 1.882 178.434 176.600 -0.079 0.000 1.049 70 K CA 1.865 58.100 56.287 -0.088 0.000 0.933 70 K CB -0.369 32.082 32.500 -0.082 0.000 0.717 70 K HN 0.412 nan 8.250 nan 0.000 0.442 71 T N 1.537 116.038 114.554 -0.088 0.000 2.777 71 T HA -0.064 4.282 4.350 -0.008 0.000 0.266 71 T C 1.882 176.540 174.700 -0.071 0.000 1.040 71 T CA 0.995 63.050 62.100 -0.075 0.000 1.141 71 T CB -0.128 68.693 68.868 -0.079 0.000 0.868 71 T HN 0.127 nan 8.240 nan 0.000 0.444 72 I N 0.582 121.101 120.570 -0.084 0.000 2.202 72 I HA -0.139 4.027 4.170 -0.008 0.000 0.242 72 I C 2.746 178.820 176.117 -0.072 0.000 1.091 72 I CA 1.034 62.285 61.300 -0.082 0.000 1.368 72 I CB -0.249 37.690 38.000 -0.102 0.000 1.058 72 I HN 0.021 nan 8.210 nan 0.000 0.410 73 R N 0.843 121.299 120.500 -0.074 0.000 2.193 73 R HA -0.053 4.283 4.340 -0.008 0.000 0.229 73 R C 2.043 178.314 176.300 -0.049 0.000 1.110 73 R CA 1.338 57.400 56.100 -0.062 0.000 0.988 73 R CB -0.605 29.659 30.300 -0.061 0.000 0.871 73 R HN 0.387 nan 8.270 nan 0.000 0.458 74 A N 0.596 123.387 122.820 -0.048 0.000 2.147 74 A HA -0.028 4.287 4.320 -0.008 0.000 0.211 74 A C 0.702 178.265 177.584 -0.035 0.000 1.160 74 A CA -0.112 51.902 52.037 -0.039 0.000 0.781 74 A CB 0.067 19.044 19.000 -0.038 0.000 0.842 74 A HN 0.092 nan 8.150 nan 0.000 0.475 75 D N -0.027 120.350 120.400 -0.039 0.000 2.312 75 D HA 0.301 4.936 4.640 -0.008 0.000 0.252 75 D C 1.379 177.662 176.300 -0.030 0.000 1.150 75 D CA 0.548 54.528 54.000 -0.033 0.000 0.870 75 D CB 1.524 42.303 40.800 -0.035 0.000 1.153 75 D HN 0.049 nan 8.370 nan 0.000 0.457 76 G N 3.381 112.167 108.800 -0.024 0.000 2.476 76 G HA2 -0.282 3.673 3.960 -0.008 0.000 0.218 76 G HA3 -0.282 3.673 3.960 -0.008 0.000 0.218 76 G C 1.365 176.252 174.900 -0.020 0.000 1.164 76 G CA 1.161 46.248 45.100 -0.021 0.000 0.768 76 G HN 0.623 nan 8.290 nan 0.000 0.560 77 A N 0.089 122.898 122.820 -0.018 0.000 1.968 77 A HA 0.208 4.523 4.320 -0.008 0.000 0.217 77 A C 2.379 179.953 177.584 -0.018 0.000 1.169 77 A CA 1.581 53.610 52.037 -0.014 0.000 0.638 77 A CB -0.197 18.799 19.000 -0.007 0.000 0.812 77 A HN 0.408 nan 8.150 nan 0.000 0.446 78 M N -1.446 118.139 119.600 -0.026 0.000 2.492 78 M HA 0.031 4.506 4.480 -0.008 0.000 0.255 78 M C 2.121 178.389 176.300 -0.053 0.000 1.139 78 M CA 0.669 55.947 55.300 -0.037 0.000 1.096 78 M CB 0.054 32.628 32.600 -0.044 0.000 1.360 78 M HN 0.431 nan 8.290 nan 0.000 0.480 79 S N 1.579 117.251 115.700 -0.047 0.000 2.429 79 S HA -0.283 4.182 4.470 -0.008 0.000 0.251 79 S C 1.726 176.289 174.600 -0.062 0.000 1.104 79 S CA 2.087 60.256 58.200 -0.051 0.000 1.130 79 S CB -0.107 63.070 63.200 -0.039 0.000 1.000 79 S HN 0.610 nan 8.310 nan 0.000 0.449 80 A N -0.055 122.729 122.820 -0.059 0.000 2.275 80 A HA 0.426 4.741 4.320 -0.008 0.000 0.212 80 A C 0.439 177.962 177.584 -0.102 0.000 1.201 80 A CA -0.284 51.712 52.037 -0.068 0.000 0.843 80 A CB -0.178 18.794 19.000 -0.048 0.000 0.873 80 A HN 0.444 nan 8.150 nan 0.000 0.492 81 L N 1.615 122.768 121.223 -0.116 0.000 2.534 81 L HA 0.230 4.565 4.340 -0.008 0.000 0.271 81 L C -2.368 174.335 176.870 -0.277 0.000 1.178 81 L CA -1.620 53.117 54.840 -0.171 0.000 0.907 81 L CB 0.299 42.275 42.059 -0.140 0.000 1.164 81 L HN 0.024 nan 8.230 nan 0.000 0.482 82 P HA 0.142 nan 4.420 nan 0.000 0.271 82 P C -1.259 175.582 177.300 -0.765 0.000 1.216 82 P CA -0.058 62.638 63.100 -0.673 0.000 0.771 82 P CB 0.778 31.829 31.700 -1.081 0.000 0.864 83 V N 4.765 124.371 119.914 -0.514 0.000 2.482 83 V HA 0.280 4.395 4.120 -0.008 0.000 0.295 83 V C -0.448 175.517 176.094 -0.214 0.000 1.026 83 V CA -0.624 61.475 62.300 -0.336 0.000 0.856 83 V CB 1.691 33.388 31.823 -0.210 0.000 1.001 83 V HN 0.334 nan 8.190 nan 0.000 0.424 84 L N 6.501 127.668 121.223 -0.092 0.000 2.265 84 L HA 0.632 4.967 4.340 -0.008 0.000 0.289 84 L C -0.109 176.721 176.870 -0.067 0.000 1.033 84 L CA -0.111 54.726 54.840 -0.005 0.000 0.814 84 L CB 1.263 43.425 42.059 0.173 0.000 1.203 84 L HN 0.514 nan 8.230 nan 0.000 0.423 85 M N 5.465 124.979 119.600 -0.144 0.000 2.200 85 M HA 0.300 4.775 4.480 -0.008 0.000 0.355 85 M C -0.631 175.449 176.300 -0.367 0.000 1.283 85 M CA -0.086 55.056 55.300 -0.263 0.000 1.124 85 M CB 1.042 33.403 32.600 -0.397 0.000 1.625 85 M HN 0.327 nan 8.290 nan 0.000 0.463 86 V N 2.863 122.645 119.914 -0.220 0.000 2.398 86 V HA 0.425 4.540 4.120 -0.008 0.000 0.282 86 V C -0.027 176.045 176.094 -0.037 0.000 1.014 86 V CA -0.438 61.780 62.300 -0.137 0.000 0.838 86 V CB 1.732 33.550 31.823 -0.008 0.000 1.018 86 V HN 0.985 nan 8.190 nan 0.000 0.432 87 T N 2.907 117.426 114.554 -0.058 0.000 2.916 87 T HA 0.759 5.104 4.350 -0.008 0.000 0.292 87 T C 0.933 175.691 174.700 0.097 0.000 1.064 87 T CA 0.512 62.644 62.100 0.054 0.000 1.011 87 T CB 2.078 70.981 68.868 0.058 0.000 1.152 87 T HN 0.629 nan 8.240 nan 0.000 0.510 88 A N 1.847 124.725 122.820 0.095 0.000 1.839 88 A HA 0.206 4.521 4.320 -0.008 0.000 0.213 88 A C 1.003 178.630 177.584 0.072 0.000 1.274 88 A CA 0.560 52.652 52.037 0.092 0.000 0.608 88 A CB -0.800 18.251 19.000 0.085 0.000 0.920 88 A HN 0.793 nan 8.150 nan 0.000 0.465 89 E N 0.738 120.958 120.200 0.034 0.000 2.392 89 E HA 0.355 4.700 4.350 -0.008 0.000 0.264 89 E C -0.791 175.805 176.600 -0.007 0.000 1.024 89 E CA 0.298 56.701 56.400 0.005 0.000 0.903 89 E CB 0.765 30.451 29.700 -0.023 0.000 0.963 89 E HN 0.396 nan 8.360 nan 0.000 0.432 90 A N 5.554 128.366 122.820 -0.012 0.000 2.508 90 A HA 0.292 4.607 4.320 -0.008 0.000 0.336 90 A C -0.171 177.338 177.584 -0.125 0.000 1.360 90 A CA -0.613 51.396 52.037 -0.047 0.000 0.841 90 A CB 0.220 19.215 19.000 -0.009 0.000 1.136 90 A HN 0.539 nan 8.150 nan 0.000 0.489 91 K N 1.180 121.472 120.400 -0.181 0.000 2.249 91 K HA 0.188 4.504 4.320 -0.008 0.000 0.280 91 K C 1.189 177.668 176.600 -0.200 0.000 1.033 91 K CA -0.320 55.863 56.287 -0.173 0.000 0.946 91 K CB 1.148 33.537 32.500 -0.185 0.000 1.005 91 K HN 0.653 nan 8.250 nan 0.000 0.469 92 K N 2.140 122.452 120.400 -0.147 0.000 2.152 92 K HA -0.233 4.082 4.320 -0.008 0.000 0.206 92 K C 0.756 177.278 176.600 -0.130 0.000 1.048 92 K CA 1.881 58.085 56.287 -0.139 0.000 0.933 92 K CB 0.234 32.678 32.500 -0.092 0.000 0.721 92 K HN 0.503 nan 8.250 nan 0.000 0.447 93 E N 0.733 120.866 120.200 -0.110 0.000 2.051 93 E HA -0.175 4.170 4.350 -0.008 0.000 0.192 93 E C 1.743 178.306 176.600 -0.061 0.000 0.991 93 E CA 1.504 57.863 56.400 -0.070 0.000 0.799 93 E CB -0.255 29.415 29.700 -0.051 0.000 0.748 93 E HN 0.368 nan 8.360 nan 0.000 0.449 94 N N 0.580 119.183 118.700 -0.161 0.000 2.058 94 N HA -0.123 4.612 4.740 -0.008 0.000 0.191 94 N C 1.723 177.207 175.510 -0.044 0.000 1.037 94 N CA 1.014 53.958 53.050 -0.178 0.000 0.848 94 N CB -0.343 37.725 38.487 -0.697 0.000 1.021 94 N HN 0.115 nan 8.380 nan 0.000 0.422 95 I N 1.621 122.014 120.570 -0.295 0.000 2.145 95 I HA -0.234 3.931 4.170 -0.008 0.000 0.244 95 I C 2.119 178.174 176.117 -0.103 0.000 1.075 95 I CA 1.009 62.085 61.300 -0.374 0.000 1.332 95 I CB -1.074 36.667 38.000 -0.431 0.000 1.033 95 I HN 0.060 nan 8.210 nan 0.000 0.410 96 I N 1.058 121.589 120.570 -0.067 0.000 2.163 96 I HA -0.208 3.957 4.170 -0.008 0.000 0.240 96 I C 2.854 178.999 176.117 0.047 0.000 1.081 96 I CA 1.569 62.862 61.300 -0.012 0.000 1.353 96 I CB -1.654 36.336 38.000 -0.017 0.000 1.054 96 I HN 0.134 nan 8.210 nan 0.000 0.407 97 A N 1.166 124.044 122.820 0.097 0.000 1.865 97 A HA -0.199 4.116 4.320 -0.008 0.000 0.217 97 A C 2.612 180.298 177.584 0.170 0.000 1.191 97 A CA 2.584 54.713 52.037 0.152 0.000 0.623 97 A CB -1.065 18.090 19.000 0.258 0.000 0.826 97 A HN 0.426 nan 8.150 nan 0.000 0.444 98 A N -0.217 122.772 122.820 0.282 0.000 1.873 98 A HA 0.031 4.347 4.320 -0.008 0.000 0.218 98 A C 2.564 180.235 177.584 0.144 0.000 1.193 98 A CA 2.781 54.984 52.037 0.277 0.000 0.629 98 A CB -1.233 18.083 19.000 0.527 0.000 0.826 98 A HN 1.231 nan 8.150 nan 0.000 0.447 99 A N -1.455 121.431 122.820 0.110 0.000 1.877 99 A HA -0.211 4.104 4.320 -0.008 0.000 0.216 99 A C 2.156 179.761 177.584 0.035 0.000 1.186 99 A CA 2.211 54.282 52.037 0.057 0.000 0.620 99 A CB -0.591 18.426 19.000 0.028 0.000 0.822 99 A HN 0.533 nan 8.150 nan 0.000 0.443 100 Q N -0.228 119.595 119.800 0.037 0.000 2.096 100 Q HA -0.081 4.254 4.340 -0.008 0.000 0.204 100 Q C 2.016 178.024 176.000 0.013 0.000 0.982 100 Q CA 2.194 58.010 55.803 0.022 0.000 0.850 100 Q CB -0.613 28.142 28.738 0.027 0.000 0.901 100 Q HN 0.594 nan 8.270 nan 0.000 0.422 101 A N -1.305 121.526 122.820 0.019 0.000 2.168 101 A HA 0.286 4.601 4.320 -0.008 0.000 0.215 101 A C 1.384 178.958 177.584 -0.018 0.000 1.152 101 A CA 1.095 53.128 52.037 -0.006 0.000 0.716 101 A CB -0.539 18.450 19.000 -0.019 0.000 0.794 101 A HN 0.676 nan 8.150 nan 0.000 0.465 102 G N -2.194 106.603 108.800 -0.006 0.000 2.145 102 G HA2 0.205 4.160 3.960 -0.008 0.000 0.176 102 G HA3 0.205 4.160 3.960 -0.008 0.000 0.176 102 G C 0.236 175.118 174.900 -0.030 0.000 1.013 102 G CA 0.072 45.160 45.100 -0.021 0.000 0.689 102 G HN 1.495 nan 8.290 nan 0.000 0.506 103 A N 0.230 123.051 122.820 0.001 0.000 2.520 103 A HA 0.669 4.984 4.320 -0.008 0.000 0.245 103 A C 1.586 179.162 177.584 -0.014 0.000 1.072 103 A CA 1.112 53.148 52.037 -0.000 0.000 0.761 103 A CB 0.387 19.442 19.000 0.091 0.000 1.004 103 A HN 1.065 nan 8.150 nan 0.000 0.499 104 S N 1.187 116.845 115.700 -0.071 0.000 2.453 104 S HA 0.291 4.757 4.470 -0.008 0.000 0.231 104 S C 0.960 175.545 174.600 -0.026 0.000 1.005 104 S CA 0.882 59.033 58.200 -0.083 0.000 0.949 104 S CB -0.096 62.988 63.200 -0.193 0.000 0.774 104 S HN 1.480 nan 8.310 nan 0.000 0.510 105 G N -0.692 108.116 108.800 0.013 0.000 2.506 105 G HA2 0.516 4.471 3.960 -0.008 0.000 0.292 105 G HA3 0.516 4.471 3.960 -0.008 0.000 0.292 105 G C -2.383 172.591 174.900 0.124 0.000 1.425 105 G CA -0.687 44.449 45.100 0.060 0.000 0.788 105 G HN 0.044 nan 8.290 nan 0.000 0.490 106 Y N -0.325 119.970 120.300 -0.008 0.000 2.433 106 Y HA 0.641 5.185 4.550 -0.009 0.000 0.337 106 Y C -0.870 175.013 175.900 -0.028 0.000 1.026 106 Y CA -0.664 57.438 58.100 0.004 0.000 1.037 106 Y CB 2.373 40.847 38.460 0.023 0.000 1.245 106 Y HN 0.527 nan 8.280 nan 0.000 0.443 107 V N 5.701 125.592 119.914 -0.038 0.000 2.760 107 V HA 0.473 4.588 4.120 -0.008 0.000 0.309 107 V C -1.046 175.066 176.094 0.030 0.000 1.077 107 V CA -1.064 61.217 62.300 -0.032 0.000 0.910 107 V CB 1.989 33.633 31.823 -0.298 0.000 1.008 107 V HN 0.521 nan 8.190 nan 0.000 0.424 108 V N 4.948 124.946 119.914 0.139 0.000 2.383 108 V HA 0.331 4.446 4.120 -0.008 0.000 0.275 108 V C 0.391 176.640 176.094 0.259 0.000 1.036 108 V CA -0.685 61.724 62.300 0.182 0.000 0.889 108 V CB 1.330 33.250 31.823 0.161 0.000 0.985 108 V HN 0.973 nan 8.190 nan 0.000 0.459 109 K N 7.302 127.874 120.400 0.286 0.000 2.185 109 K HA 0.532 4.847 4.320 -0.008 0.000 0.271 109 K C -2.596 174.094 176.600 0.149 0.000 1.013 109 K CA -1.522 54.957 56.287 0.320 0.000 0.943 109 K CB 1.014 33.666 32.500 0.253 0.000 0.998 109 K HN 0.378 nan 8.250 nan 0.000 0.468 110 P HA 0.115 nan 4.420 nan 0.000 0.279 110 P C -1.171 176.169 177.300 0.066 0.000 1.239 110 P CA -0.292 62.794 63.100 -0.023 0.000 0.789 110 P CB 0.287 31.953 31.700 -0.057 0.000 0.933 111 F N -1.085 118.879 119.950 0.023 0.000 2.603 111 F HA 0.721 5.246 4.527 -0.002 0.000 0.317 111 F C -0.042 175.768 175.800 0.016 0.000 1.066 111 F CA -1.123 56.890 58.000 0.022 0.000 0.941 111 F CB 0.892 39.907 39.000 0.024 0.000 1.291 111 F HN 0.338 nan 8.300 nan 0.000 0.472 112 T N -1.386 113.315 114.554 0.245 0.000 2.927 112 T HA 0.612 4.957 4.350 -0.008 0.000 0.281 112 T C 0.986 175.825 174.700 0.231 0.000 0.998 112 T CA -0.240 61.944 62.100 0.140 0.000 1.019 112 T CB 1.496 70.419 68.868 0.092 0.000 1.061 112 T HN 1.101 nan 8.240 nan 0.000 0.518 113 A N 0.878 123.781 122.820 0.138 0.000 2.024 113 A HA 0.189 4.504 4.320 -0.008 0.000 0.220 113 A C 2.532 180.187 177.584 0.119 0.000 1.164 113 A CA 1.804 53.923 52.037 0.137 0.000 0.643 113 A CB -1.499 17.548 19.000 0.078 0.000 0.806 113 A HN 1.223 nan 8.150 nan 0.000 0.451 114 A N -0.647 122.233 122.820 0.100 0.000 1.845 114 A HA -0.104 4.212 4.320 -0.008 0.000 0.215 114 A C 2.327 179.962 177.584 0.086 0.000 1.195 114 A CA 2.340 54.425 52.037 0.081 0.000 0.616 114 A CB -1.436 17.603 19.000 0.066 0.000 0.832 114 A HN 0.430 nan 8.150 nan 0.000 0.443 115 T N 0.227 114.844 114.554 0.106 0.000 2.720 115 T HA -0.177 4.168 4.350 -0.008 0.000 0.268 115 T C 1.837 176.556 174.700 0.032 0.000 1.037 115 T CA 1.605 63.755 62.100 0.083 0.000 1.144 115 T CB -0.447 68.498 68.868 0.129 0.000 0.864 115 T HN 0.299 nan 8.240 nan 0.000 0.444 116 L N 1.378 122.634 121.223 0.054 0.000 1.994 116 L HA -0.039 4.296 4.340 -0.008 0.000 0.208 116 L C 2.509 179.378 176.870 -0.001 0.000 1.071 116 L CA 2.014 56.826 54.840 -0.047 0.000 0.745 116 L CB -0.803 41.289 42.059 0.055 0.000 0.892 116 L HN 0.296 nan 8.230 nan 0.000 0.431 117 E N -0.635 119.605 120.200 0.067 0.000 2.070 117 E HA -0.328 4.017 4.350 -0.008 0.000 0.197 117 E C 2.118 178.772 176.600 0.089 0.000 1.004 117 E CA 1.748 58.210 56.400 0.104 0.000 0.805 117 E CB -0.243 29.519 29.700 0.104 0.000 0.744 117 E HN 0.685 nan 8.360 nan 0.000 0.451 118 E N 0.059 120.295 120.200 0.061 0.000 2.023 118 E HA -0.249 4.096 4.350 -0.008 0.000 0.196 118 E C 2.064 178.686 176.600 0.036 0.000 1.003 118 E CA 1.385 57.817 56.400 0.053 0.000 0.809 118 E CB 0.086 29.812 29.700 0.042 0.000 0.755 118 E HN 0.055 nan 8.360 nan 0.000 0.449 119 K N 0.486 120.886 120.400 -0.000 0.000 2.032 119 K HA -0.159 4.156 4.320 -0.008 0.000 0.209 119 K C 2.339 178.907 176.600 -0.054 0.000 1.048 119 K CA 1.038 57.310 56.287 -0.026 0.000 0.927 119 K CB -0.652 31.807 32.500 -0.068 0.000 0.712 119 K HN 0.307 nan 8.250 nan 0.000 0.441 120 L N 1.327 122.494 121.223 -0.093 0.000 2.046 120 L HA -0.213 4.122 4.340 -0.008 0.000 0.208 120 L C 2.161 178.934 176.870 -0.162 0.000 1.077 120 L CA 1.075 55.751 54.840 -0.273 0.000 0.747 120 L CB -0.554 41.398 42.059 -0.180 0.000 0.896 120 L HN 0.228 nan 8.230 nan 0.000 0.432 121 N N 0.322 119.104 118.700 0.137 0.000 2.084 121 N HA -0.216 4.520 4.740 -0.008 0.000 0.190 121 N C 1.819 177.432 175.510 0.172 0.000 1.030 121 N CA 1.299 54.509 53.050 0.266 0.000 0.849 121 N CB -0.186 38.417 38.487 0.195 0.000 1.012 121 N HN 0.297 nan 8.380 nan 0.000 0.423 122 K N 0.768 121.218 120.400 0.084 0.000 2.147 122 K HA -0.008 4.307 4.320 -0.008 0.000 0.205 122 K C 2.036 178.666 176.600 0.051 0.000 1.049 122 K CA 0.704 57.029 56.287 0.064 0.000 0.936 122 K CB -0.005 32.519 32.500 0.040 0.000 0.722 122 K HN 0.144 nan 8.250 nan 0.000 0.446 123 I N -0.136 120.433 120.570 -0.002 0.000 2.333 123 I HA -0.213 3.952 4.170 -0.008 0.000 0.246 123 I C 1.697 177.837 176.117 0.039 0.000 1.106 123 I CA 0.763 62.046 61.300 -0.028 0.000 1.411 123 I CB -0.196 37.760 38.000 -0.074 0.000 1.082 123 I HN 0.031 nan 8.210 nan 0.000 0.420 124 F N 1.351 121.389 119.950 0.148 0.000 2.202 124 F HA -0.220 4.302 4.527 -0.008 0.000 0.301 124 F C 2.517 178.368 175.800 0.084 0.000 1.082 124 F CA 1.596 59.673 58.000 0.128 0.000 1.313 124 F CB -0.727 38.354 39.000 0.135 0.000 1.024 124 F HN 0.133 nan 8.300 nan 0.000 0.495 125 E N 0.633 120.985 120.200 0.253 0.000 2.008 125 E HA -0.236 4.110 4.350 -0.008 0.000 0.191 125 E C 2.245 178.909 176.600 0.105 0.000 0.986 125 E CA 1.238 57.731 56.400 0.155 0.000 0.807 125 E CB -0.130 29.643 29.700 0.122 0.000 0.766 125 E HN -0.005 nan 8.360 nan 0.000 0.450 126 K N -0.228 120.219 120.400 0.079 0.000 2.189 126 K HA -0.180 4.135 4.320 -0.008 0.000 0.207 126 K C 1.148 177.777 176.600 0.048 0.000 1.046 126 K CA 1.300 57.617 56.287 0.050 0.000 0.928 126 K CB -0.270 32.247 32.500 0.030 0.000 0.720 126 K HN 0.115 nan 8.250 nan 0.000 0.458 127 L N -2.745 118.520 121.223 0.069 0.000 2.497 127 L HA 0.328 4.663 4.340 -0.008 0.000 0.192 127 L C 1.971 178.889 176.870 0.081 0.000 1.323 127 L CA 1.529 56.407 54.840 0.064 0.000 2.901 127 L CB -0.653 41.447 42.059 0.068 0.000 2.761 127 L HN 0.226 nan 8.230 nan 0.000 1.096 128 G N -2.853 106.012 108.800 0.109 0.000 2.293 128 G HA2 0.148 4.103 3.960 -0.008 0.000 0.180 128 G HA3 0.148 4.103 3.960 -0.008 0.000 0.180 128 G C 0.372 175.336 174.900 0.106 0.000 1.517 128 G CA -0.167 44.988 45.100 0.092 0.000 0.645 128 G HN 0.106 nan 8.290 nan 0.000 1.119 129 M N 0.000 119.693 119.600 0.155 0.000 2.572 129 M HA 0.000 4.475 4.480 -0.008 0.000 0.227 129 M CA 0.000 55.368 55.300 0.114 0.000 0.988 129 M CB 0.000 32.761 32.600 0.268 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411