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 2pl9_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGF DATA SEQUENCE GFIISDWNMP NMDGLELLKT IRADSAMSAL 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 -0.056 0.000 1.274 2 A CA 0.000 51.862 52.037 -0.292 0.000 0.836 2 A CB 0.000 18.502 19.000 -0.830 0.000 0.831 3 D N 1.327 121.719 120.400 -0.014 0.000 2.479 3 D HA 0.058 4.698 4.640 -0.001 0.000 0.257 3 D C 1.429 177.846 176.300 0.194 0.000 1.230 3 D CA 0.291 54.321 54.000 0.050 0.000 0.912 3 D CB 0.760 41.579 40.800 0.030 0.000 1.130 3 D HN 0.486 nan 8.370 nan 0.000 0.515 4 K N 3.003 123.444 120.400 0.068 0.000 2.585 4 K HA -0.147 4.172 4.320 -0.001 0.000 0.194 4 K C 0.312 177.016 176.600 0.174 0.000 1.037 4 K CA 0.903 57.182 56.287 -0.013 0.000 0.964 4 K CB 0.027 32.408 32.500 -0.198 0.000 0.787 4 K HN 0.534 nan 8.250 nan 0.000 0.488 5 E N 0.786 121.087 120.200 0.168 0.000 2.501 5 E HA 0.109 4.459 4.350 -0.001 0.000 0.200 5 E C -0.518 176.169 176.600 0.145 0.000 1.016 5 E CA -0.506 55.978 56.400 0.139 0.000 0.921 5 E CB 0.238 29.972 29.700 0.057 0.000 1.034 5 E HN 0.050 nan 8.360 nan 0.000 0.468 6 L N 2.142 123.489 121.223 0.208 0.000 2.540 6 L HA -0.016 4.324 4.340 -0.001 0.000 0.276 6 L C 0.050 176.965 176.870 0.076 0.000 1.212 6 L CA 0.772 55.649 54.840 0.062 0.000 0.893 6 L CB 0.341 42.357 42.059 -0.072 0.000 1.138 6 L HN -0.202 nan 8.230 nan 0.000 0.491 7 K N 5.158 125.539 120.400 -0.031 0.000 2.262 7 K HA 0.232 4.552 4.320 -0.001 0.000 0.282 7 K C -1.131 175.518 176.600 0.081 0.000 1.066 7 K CA -0.361 55.928 56.287 0.004 0.000 0.901 7 K CB 0.272 32.638 32.500 -0.222 0.000 1.089 7 K HN 0.391 nan 8.250 nan 0.000 0.476 8 F N 3.162 123.215 119.950 0.171 0.000 2.397 8 F HA 0.320 4.847 4.527 0.000 0.000 0.331 8 F C 0.215 176.237 175.800 0.371 0.000 1.090 8 F CA -0.934 57.207 58.000 0.235 0.000 1.065 8 F CB 0.896 39.932 39.000 0.060 0.000 1.184 8 F HN 0.270 nan 8.300 nan 0.000 0.499 9 L N 3.706 125.184 121.223 0.425 0.000 2.325 9 L HA 0.628 4.967 4.340 -0.001 0.000 0.281 9 L C -1.171 175.787 176.870 0.148 0.000 1.004 9 L CA -0.536 54.400 54.840 0.161 0.000 0.823 9 L CB 1.325 43.168 42.059 -0.361 0.000 1.236 9 L HN 0.329 nan 8.230 nan 0.000 0.415 10 V N 6.151 126.143 119.914 0.131 0.000 2.350 10 V HA 0.463 4.583 4.120 -0.001 0.000 0.276 10 V C -0.361 175.761 176.094 0.047 0.000 1.028 10 V CA -0.610 61.745 62.300 0.092 0.000 0.860 10 V CB 1.550 33.423 31.823 0.084 0.000 0.990 10 V HN 0.496 nan 8.190 nan 0.000 0.453 11 V N 4.583 124.514 119.914 0.030 0.000 2.357 11 V HA 0.627 4.747 4.120 -0.001 0.000 0.284 11 V C -0.434 175.684 176.094 0.040 0.000 1.018 11 V CA -0.302 62.008 62.300 0.015 0.000 0.841 11 V CB 1.487 33.298 31.823 -0.021 0.000 0.991 11 V HN 0.926 nan 8.190 nan 0.000 0.437 12 D N 2.656 123.091 120.400 0.059 0.000 2.769 12 D HA 0.127 4.767 4.640 -0.001 0.000 0.219 12 D C -0.154 176.210 176.300 0.107 0.000 1.245 12 D CA -0.279 53.779 54.000 0.096 0.000 0.801 12 D CB 2.783 43.658 40.800 0.125 0.000 1.598 12 D HN 0.629 nan 8.370 nan 0.000 0.485 13 D N 1.162 121.642 120.400 0.133 0.000 2.347 13 D HA -0.087 4.553 4.640 -0.001 0.000 0.215 13 D C 0.600 177.030 176.300 0.217 0.000 0.976 13 D CA 0.078 54.160 54.000 0.137 0.000 0.884 13 D CB 0.108 40.976 40.800 0.113 0.000 0.915 13 D HN 0.088 nan 8.370 nan 0.000 0.526 14 F N 2.687 122.659 119.950 0.035 0.000 2.361 14 F HA 0.254 4.780 4.527 -0.001 0.000 0.364 14 F C 1.577 177.396 175.800 0.032 0.000 1.120 14 F CA -1.721 56.298 58.000 0.032 0.000 1.102 14 F CB 1.314 40.335 39.000 0.035 0.000 1.183 14 F HN -0.143 nan 8.300 nan 0.000 0.476 15 S N 2.122 117.697 115.700 -0.209 0.000 2.365 15 S HA -0.239 4.231 4.470 -0.001 0.000 0.225 15 S C 1.794 176.141 174.600 -0.423 0.000 1.039 15 S CA 2.082 60.131 58.200 -0.251 0.000 1.033 15 S CB -0.910 62.187 63.200 -0.171 0.000 0.887 15 S HN 0.677 nan 8.310 nan 0.000 0.447 16 T N 1.917 115.933 114.554 -0.897 0.000 2.746 16 T HA -0.041 4.308 4.350 -0.001 0.000 0.267 16 T C 1.746 176.201 174.700 -0.408 0.000 1.039 16 T CA 1.753 63.431 62.100 -0.703 0.000 1.142 16 T CB -0.459 67.879 68.868 -0.884 0.000 0.866 16 T HN 0.404 nan 8.240 nan 0.000 0.444 17 M N 1.240 120.616 119.600 -0.373 0.000 2.175 17 M HA 0.056 4.536 4.480 -0.001 0.000 0.264 17 M C 2.066 178.380 176.300 0.023 0.000 1.063 17 M CA 1.370 56.673 55.300 0.005 0.000 1.119 17 M CB -0.402 32.347 32.600 0.249 0.000 1.377 17 M HN 0.011 nan 8.290 nan 0.000 0.415 18 R N -0.687 119.798 120.500 -0.025 0.000 2.081 18 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 18 R C 2.350 178.644 176.300 -0.010 0.000 1.131 18 R CA 1.673 57.776 56.100 0.004 0.000 0.960 18 R CB -0.434 29.864 30.300 -0.003 0.000 0.856 18 R HN 0.439 nan 8.270 nan 0.000 0.436 19 R N 0.471 120.938 120.500 -0.054 0.000 2.094 19 R HA -0.162 4.178 4.340 -0.001 0.000 0.239 19 R C 2.358 178.645 176.300 -0.022 0.000 1.137 19 R CA 1.587 57.659 56.100 -0.047 0.000 0.943 19 R CB -0.455 29.798 30.300 -0.079 0.000 0.850 19 R HN 0.175 nan 8.270 nan 0.000 0.433 20 I N 0.497 121.056 120.570 -0.019 0.000 2.087 20 I HA -0.285 3.885 4.170 -0.001 0.000 0.240 20 I C 2.490 178.648 176.117 0.069 0.000 1.054 20 I CA 1.636 62.945 61.300 0.015 0.000 1.311 20 I CB -1.217 36.788 38.000 0.008 0.000 1.024 20 I HN 0.024 nan 8.210 nan 0.000 0.402 21 V N 1.095 121.074 119.914 0.108 0.000 2.295 21 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 21 V C 2.798 178.891 176.094 -0.001 0.000 1.049 21 V CA 2.177 64.530 62.300 0.088 0.000 1.024 21 V CB -0.877 30.993 31.823 0.078 0.000 0.648 21 V HN 0.440 nan 8.190 nan 0.000 0.447 22 R N 0.499 120.998 120.500 -0.002 0.000 2.096 22 R HA -0.224 4.116 4.340 -0.001 0.000 0.235 22 R C 2.110 178.396 176.300 -0.023 0.000 1.127 22 R CA 2.297 58.385 56.100 -0.020 0.000 0.968 22 R CB -0.404 29.899 30.300 0.004 0.000 0.861 22 R HN 0.557 nan 8.270 nan 0.000 0.440 23 N N 0.146 118.840 118.700 -0.010 0.000 2.188 23 N HA -0.082 4.657 4.740 -0.001 0.000 0.184 23 N C 1.753 177.258 175.510 -0.008 0.000 1.018 23 N CA 1.094 54.138 53.050 -0.009 0.000 0.858 23 N CB -0.033 38.448 38.487 -0.009 0.000 0.989 23 N HN 0.207 nan 8.380 nan 0.000 0.426 24 L N 0.015 121.239 121.223 0.002 0.000 2.046 24 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 24 L C 2.084 178.946 176.870 -0.013 0.000 1.077 24 L CA 0.845 55.692 54.840 0.010 0.000 0.747 24 L CB -0.456 41.634 42.059 0.051 0.000 0.896 24 L HN 0.259 nan 8.230 nan 0.000 0.432 25 L N -0.252 120.930 121.223 -0.069 0.000 1.994 25 L HA -0.268 4.072 4.340 -0.001 0.000 0.208 25 L C 2.746 179.628 176.870 0.020 0.000 1.071 25 L CA 1.454 56.240 54.840 -0.090 0.000 0.745 25 L CB -0.652 41.190 42.059 -0.362 0.000 0.892 25 L HN 0.276 nan 8.230 nan 0.000 0.431 26 K N 0.119 120.514 120.400 -0.008 0.000 2.044 26 K HA -0.239 4.080 4.320 -0.001 0.000 0.210 26 K C 1.991 178.572 176.600 -0.031 0.000 1.049 26 K CA 1.640 57.922 56.287 -0.007 0.000 0.927 26 K CB 0.004 32.500 32.500 -0.007 0.000 0.713 26 K HN 0.253 nan 8.250 nan 0.000 0.443 27 E N 0.552 120.738 120.200 -0.023 0.000 2.204 27 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 27 E C 1.913 178.487 176.600 -0.043 0.000 0.989 27 E CA 0.691 57.074 56.400 -0.028 0.000 0.824 27 E CB 0.018 29.710 29.700 -0.012 0.000 0.756 27 E HN 0.396 nan 8.360 nan 0.000 0.477 28 L N -0.687 120.515 121.223 -0.036 0.000 2.599 28 L HA 0.064 4.404 4.340 -0.001 0.000 0.230 28 L C 1.457 178.158 176.870 -0.282 0.000 1.141 28 L CA 0.613 55.415 54.840 -0.062 0.000 0.877 28 L CB 0.081 42.196 42.059 0.092 0.000 1.009 28 L HN 0.239 nan 8.230 nan 0.000 0.447 29 G N -0.889 107.737 108.800 -0.290 0.000 2.184 29 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.206 29 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.206 29 G C 0.009 174.619 174.900 -0.484 0.000 0.995 29 G CA -0.659 44.188 45.100 -0.423 0.000 0.651 29 G HN 0.125 nan 8.290 nan 0.000 0.511 30 F N 2.330 122.254 119.950 -0.044 0.000 2.313 30 F HA 0.478 5.005 4.527 0.000 0.000 0.369 30 F C 1.060 176.840 175.800 -0.032 0.000 1.109 30 F CA -1.129 56.856 58.000 -0.026 0.000 1.132 30 F CB 0.909 39.855 39.000 -0.091 0.000 1.291 30 F HN -0.061 nan 8.300 nan 0.000 0.496 31 N N 1.741 120.524 118.700 0.139 0.000 2.299 31 N HA -0.049 4.690 4.740 -0.001 0.000 0.187 31 N C 0.064 175.636 175.510 0.104 0.000 1.099 31 N CA 0.158 53.259 53.050 0.084 0.000 0.867 31 N CB 0.212 38.721 38.487 0.037 0.000 0.974 31 N HN 0.540 nan 8.380 nan 0.000 0.477 32 N N 1.267 120.065 118.700 0.162 0.000 2.868 32 N HA 0.195 4.935 4.740 -0.001 0.000 0.252 32 N C -1.431 174.195 175.510 0.194 0.000 1.130 32 N CA -0.096 53.037 53.050 0.139 0.000 1.026 32 N CB 0.399 38.957 38.487 0.119 0.000 1.335 32 N HN -0.230 nan 8.380 nan 0.000 0.516 33 V N 2.027 122.036 119.914 0.158 0.000 2.577 33 V HA 0.363 4.483 4.120 -0.001 0.000 0.303 33 V C -0.377 175.824 176.094 0.179 0.000 1.042 33 V CA -0.764 61.656 62.300 0.199 0.000 0.872 33 V CB 1.917 33.814 31.823 0.123 0.000 0.998 33 V HN 0.498 nan 8.190 nan 0.000 0.423 34 E N 2.525 122.885 120.200 0.267 0.000 2.339 34 E HA 0.706 5.056 4.350 -0.001 0.000 0.262 34 E C -1.170 175.550 176.600 0.199 0.000 0.934 34 E CA -0.896 55.650 56.400 0.243 0.000 0.802 34 E CB 2.685 32.592 29.700 0.345 0.000 1.275 34 E HN 0.735 nan 8.360 nan 0.000 0.427 35 E N 0.022 120.300 120.200 0.131 0.000 2.288 35 E HA 0.700 5.050 4.350 -0.001 0.000 0.268 35 E C -1.426 175.203 176.600 0.049 0.000 0.885 35 E CA -1.058 55.388 56.400 0.078 0.000 0.767 35 E CB 2.190 31.924 29.700 0.058 0.000 1.220 35 E HN 0.421 nan 8.360 nan 0.000 0.427 36 A N 1.163 123.996 122.820 0.022 0.000 2.435 36 A HA 0.359 4.679 4.320 -0.001 0.000 0.304 36 A C 0.199 177.794 177.584 0.018 0.000 1.064 36 A CA -0.686 51.355 52.037 0.007 0.000 0.727 36 A CB 0.988 19.970 19.000 -0.031 0.000 1.284 36 A HN 0.853 nan 8.150 nan 0.000 0.415 37 E N 0.370 120.583 120.200 0.022 0.000 2.447 37 E HA 0.213 4.562 4.350 -0.001 0.000 0.195 37 E C -0.147 176.475 176.600 0.036 0.000 1.028 37 E CA 0.708 57.130 56.400 0.037 0.000 0.876 37 E CB 0.034 29.758 29.700 0.040 0.000 0.885 37 E HN 0.693 nan 8.360 nan 0.000 0.500 38 D N -1.770 118.642 120.400 0.019 0.000 2.692 38 D HA 0.192 4.831 4.640 -0.001 0.000 0.303 38 D C 0.872 177.167 176.300 -0.009 0.000 1.278 38 D CA -0.351 53.657 54.000 0.015 0.000 0.852 38 D CB 0.271 41.084 40.800 0.021 0.000 1.375 38 D HN -0.125 nan 8.370 nan 0.000 0.453 39 G N -0.500 108.291 108.800 -0.014 0.000 2.402 39 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.216 39 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.216 39 G C 1.360 176.238 174.900 -0.038 0.000 1.162 39 G CA 1.150 46.227 45.100 -0.038 0.000 0.777 39 G HN 0.293 nan 8.290 nan 0.000 0.539 40 V N 1.216 121.116 119.914 -0.022 0.000 2.233 40 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 40 V C 2.604 178.685 176.094 -0.022 0.000 1.050 40 V CA 2.347 64.635 62.300 -0.019 0.000 1.010 40 V CB -0.448 31.371 31.823 -0.007 0.000 0.637 40 V HN 0.361 nan 8.190 nan 0.000 0.444 41 D N 0.191 120.582 120.400 -0.015 0.000 2.126 41 D HA -0.226 4.413 4.640 -0.001 0.000 0.190 41 D C 2.157 178.433 176.300 -0.039 0.000 1.001 41 D CA 2.031 56.022 54.000 -0.015 0.000 0.841 41 D CB -0.290 40.508 40.800 -0.004 0.000 0.949 41 D HN 0.384 nan 8.370 nan 0.000 0.446 42 A N 0.096 122.879 122.820 -0.060 0.000 1.917 42 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 42 A C 2.642 180.144 177.584 -0.136 0.000 1.182 42 A CA 1.534 53.502 52.037 -0.115 0.000 0.633 42 A CB -0.900 18.031 19.000 -0.115 0.000 0.819 42 A HN 0.394 nan 8.150 nan 0.000 0.448 43 L N -0.779 120.389 121.223 -0.092 0.000 2.072 43 L HA -0.184 4.156 4.340 -0.001 0.000 0.205 43 L C 2.342 179.180 176.870 -0.053 0.000 1.079 43 L CA 1.483 56.275 54.840 -0.080 0.000 0.752 43 L CB -0.608 41.416 42.059 -0.058 0.000 0.906 43 L HN 0.506 nan 8.230 nan 0.000 0.436 44 N N -0.165 118.515 118.700 -0.034 0.000 2.061 44 N HA -0.240 4.500 4.740 -0.001 0.000 0.193 44 N C 1.702 177.217 175.510 0.007 0.000 1.030 44 N CA 1.315 54.360 53.050 -0.008 0.000 0.856 44 N CB -0.036 38.451 38.487 -0.001 0.000 1.023 44 N HN 0.309 nan 8.380 nan 0.000 0.424 45 K N 0.747 121.139 120.400 -0.013 0.000 2.103 45 K HA -0.015 4.305 4.320 -0.001 0.000 0.204 45 K C 1.877 178.503 176.600 0.043 0.000 1.052 45 K CA 0.694 56.998 56.287 0.030 0.000 0.945 45 K CB -0.096 32.390 32.500 -0.024 0.000 0.722 45 K HN 0.216 nan 8.250 nan 0.000 0.443 46 L N 1.296 122.446 121.223 -0.122 0.000 2.362 46 L HA -0.161 4.179 4.340 -0.001 0.000 0.219 46 L C 2.344 179.257 176.870 0.072 0.000 1.134 46 L CA 0.601 55.392 54.840 -0.081 0.000 0.807 46 L CB -0.253 41.705 42.059 -0.168 0.000 0.927 46 L HN 0.209 nan 8.230 nan 0.000 0.447 47 Q N 0.034 119.866 119.800 0.053 0.000 2.083 47 Q HA -0.083 4.257 4.340 -0.001 0.000 0.198 47 Q C 2.439 178.485 176.000 0.078 0.000 0.969 47 Q CA 1.500 57.334 55.803 0.051 0.000 0.838 47 Q CB -0.391 28.364 28.738 0.028 0.000 0.900 47 Q HN 0.478 nan 8.270 nan 0.000 0.436 48 A N 0.882 123.766 122.820 0.106 0.000 2.234 48 A HA 0.160 4.480 4.320 -0.001 0.000 0.216 48 A C 1.158 178.795 177.584 0.088 0.000 1.167 48 A CA 1.237 53.330 52.037 0.093 0.000 0.698 48 A CB -0.894 18.168 19.000 0.104 0.000 0.779 48 A HN 0.466 nan 8.150 nan 0.000 0.475 49 G N -2.785 106.101 108.800 0.144 0.000 2.750 49 G HA2 0.282 4.242 3.960 -0.001 0.000 0.228 49 G HA3 0.282 4.242 3.960 -0.001 0.000 0.228 49 G C 1.176 176.112 174.900 0.059 0.000 1.367 49 G CA 0.531 45.706 45.100 0.124 0.000 0.871 49 G HN 2.137 nan 8.290 nan 0.000 0.560 50 G N -2.379 106.429 108.800 0.013 0.000 2.199 50 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.254 50 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.254 50 G C 0.536 175.351 174.900 -0.141 0.000 0.982 50 G CA 0.897 45.940 45.100 -0.094 0.000 0.632 50 G HN 1.530 nan 8.290 nan 0.000 0.529 51 F N 0.778 120.717 119.950 -0.019 0.000 2.471 51 F HA 0.510 5.036 4.527 -0.001 0.000 0.353 51 F C 1.647 177.410 175.800 -0.062 0.000 1.113 51 F CA 1.164 59.145 58.000 -0.032 0.000 1.262 51 F CB 1.638 40.624 39.000 -0.024 0.000 1.146 51 F HN 0.036 nan 8.300 nan 0.000 0.578 52 G N 1.804 110.649 108.800 0.075 0.000 3.079 52 G HA2 0.179 4.138 3.960 -0.001 0.000 0.233 52 G HA3 0.179 4.138 3.960 -0.001 0.000 0.233 52 G C -0.923 173.950 174.900 -0.046 0.000 1.062 52 G CA 0.200 45.290 45.100 -0.017 0.000 0.809 52 G HN 0.403 nan 8.290 nan 0.000 0.535 53 F N 0.311 120.096 119.950 -0.274 0.000 2.654 53 F HA 0.610 5.137 4.527 0.000 0.000 0.314 53 F C -1.777 173.907 175.800 -0.194 0.000 1.116 53 F CA -1.396 56.388 58.000 -0.359 0.000 1.017 53 F CB 1.630 40.106 39.000 -0.873 0.000 1.285 53 F HN -0.151 nan 8.300 nan 0.000 0.448 54 I N 6.295 126.897 120.570 0.054 0.000 2.465 54 I HA 0.503 4.672 4.170 -0.001 0.000 0.291 54 I C -0.893 175.347 176.117 0.204 0.000 1.014 54 I CA -0.418 60.946 61.300 0.106 0.000 1.093 54 I CB 1.962 39.916 38.000 -0.078 0.000 1.267 54 I HN 0.364 nan 8.210 nan 0.000 0.431 55 I N 4.826 125.534 120.570 0.229 0.000 2.382 55 I HA 0.416 4.586 4.170 -0.001 0.000 0.286 55 I C -0.244 175.899 176.117 0.044 0.000 1.002 55 I CA -0.221 61.172 61.300 0.154 0.000 1.135 55 I CB 1.718 39.812 38.000 0.156 0.000 1.288 55 I HN 0.474 nan 8.210 nan 0.000 0.448 56 S N 4.330 120.021 115.700 -0.016 0.000 2.538 56 S HA 0.338 4.807 4.470 -0.001 0.000 0.288 56 S C -0.811 173.765 174.600 -0.039 0.000 1.108 56 S CA -0.684 57.494 58.200 -0.037 0.000 0.971 56 S CB 1.652 64.806 63.200 -0.076 0.000 1.041 56 S HN 0.654 nan 8.310 nan 0.000 0.483 57 D N 2.289 122.695 120.400 0.009 0.000 2.371 57 D HA 0.163 4.802 4.640 -0.001 0.000 0.242 57 D C 0.547 176.906 176.300 0.097 0.000 1.218 57 D CA -0.232 53.806 54.000 0.062 0.000 0.945 57 D CB 0.376 41.235 40.800 0.098 0.000 1.137 57 D HN 0.577 nan 8.370 nan 0.000 0.464 58 W N 0.994 122.276 121.300 -0.030 0.000 3.008 58 W HA 0.172 4.831 4.660 -0.001 0.000 0.273 58 W C -0.265 176.256 176.519 0.003 0.000 1.012 58 W CA 0.105 57.443 57.345 -0.012 0.000 1.885 58 W CB -0.734 28.728 29.460 0.003 0.000 1.150 58 W HN 0.264 nan 8.180 nan 0.000 0.564 59 N N 2.181 121.109 118.700 0.380 0.000 2.406 59 N HA 0.150 4.889 4.740 -0.001 0.000 0.265 59 N C -0.454 175.143 175.510 0.146 0.000 1.203 59 N CA 0.838 54.020 53.050 0.220 0.000 0.945 59 N CB 0.196 38.727 38.487 0.072 0.000 1.165 59 N HN 0.081 nan 8.380 nan 0.000 0.485 60 M N 1.973 121.653 119.600 0.134 0.000 2.520 60 M HA 0.403 4.882 4.480 -0.001 0.000 0.283 60 M C -2.459 173.884 176.300 0.071 0.000 1.237 60 M CA -1.710 53.643 55.300 0.089 0.000 0.885 60 M CB 3.022 35.668 32.600 0.075 0.000 1.727 60 M HN 0.158 nan 8.290 nan 0.000 0.468 61 P HA 0.270 nan 4.420 nan 0.000 0.273 61 P C -0.470 176.852 177.300 0.036 0.000 1.250 61 P CA 0.142 63.268 63.100 0.042 0.000 0.793 61 P CB 0.516 32.238 31.700 0.036 0.000 1.011 62 N N -2.162 116.556 118.700 0.029 0.000 2.356 62 N HA -0.225 4.515 4.740 -0.001 0.000 0.217 62 N C 0.297 175.818 175.510 0.017 0.000 0.296 62 N CA 1.849 54.912 53.050 0.020 0.000 4.166 62 N CB -1.202 37.294 38.487 0.016 0.000 0.821 62 N HN 0.602 nan 8.380 nan 0.000 0.229 63 M N 1.940 121.549 119.600 0.016 0.000 2.271 63 M HA 0.234 4.713 4.480 -0.001 0.000 0.285 63 M C -1.611 174.697 176.300 0.013 0.000 1.059 63 M CA -0.591 54.713 55.300 0.007 0.000 0.940 63 M CB 1.787 34.379 32.600 -0.014 0.000 1.636 63 M HN 0.256 nan 8.290 nan 0.000 0.460 64 D N 2.864 123.279 120.400 0.025 0.000 2.411 64 D HA 0.394 5.034 4.640 -0.001 0.000 0.251 64 D C 1.091 177.334 176.300 -0.095 0.000 1.201 64 D CA -0.165 53.862 54.000 0.045 0.000 0.996 64 D CB 0.721 41.633 40.800 0.187 0.000 1.101 64 D HN 0.684 nan 8.370 nan 0.000 0.504 65 G N -0.594 108.100 108.800 -0.177 0.000 2.471 65 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.219 65 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.219 65 G C 1.209 175.798 174.900 -0.518 0.000 1.125 65 G CA 0.479 45.398 45.100 -0.301 0.000 0.775 65 G HN 0.395 nan 8.290 nan 0.000 0.548 66 L N 0.476 121.195 121.223 -0.839 0.000 2.044 66 L HA 0.100 4.440 4.340 -0.001 0.000 0.205 66 L C 2.518 179.193 176.870 -0.325 0.000 1.075 66 L CA 1.608 56.018 54.840 -0.717 0.000 0.747 66 L CB -0.350 41.208 42.059 -0.836 0.000 0.903 66 L HN 0.073 nan 8.230 nan 0.000 0.435 67 E N -0.519 119.554 120.200 -0.212 0.000 2.204 67 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 67 E C 2.112 178.639 176.600 -0.122 0.000 0.990 67 E CA 1.221 57.549 56.400 -0.120 0.000 0.821 67 E CB -0.297 29.365 29.700 -0.064 0.000 0.750 67 E HN 0.429 nan 8.360 nan 0.000 0.477 68 L N 0.629 121.763 121.223 -0.149 0.000 2.044 68 L HA -0.094 4.246 4.340 -0.001 0.000 0.205 68 L C 2.269 179.053 176.870 -0.142 0.000 1.075 68 L CA 1.138 55.900 54.840 -0.131 0.000 0.747 68 L CB -0.667 41.314 42.059 -0.131 0.000 0.903 68 L HN 0.084 nan 8.230 nan 0.000 0.435 69 L N 0.004 121.118 121.223 -0.180 0.000 2.013 69 L HA -0.251 4.089 4.340 -0.001 0.000 0.212 69 L C 2.436 179.227 176.870 -0.133 0.000 1.073 69 L CA 2.006 56.745 54.840 -0.169 0.000 0.753 69 L CB -0.766 41.168 42.059 -0.208 0.000 0.890 69 L HN 0.298 nan 8.230 nan 0.000 0.432 70 K N -1.353 118.970 120.400 -0.128 0.000 2.057 70 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 70 K C 1.858 178.412 176.600 -0.077 0.000 1.050 70 K CA 1.867 58.097 56.287 -0.093 0.000 0.935 70 K CB -0.474 31.977 32.500 -0.083 0.000 0.715 70 K HN 0.411 nan 8.250 nan 0.000 0.439 71 T N 1.789 116.297 114.554 -0.077 0.000 2.720 71 T HA -0.132 4.218 4.350 -0.001 0.000 0.268 71 T C 1.932 176.591 174.700 -0.068 0.000 1.037 71 T CA 1.258 63.318 62.100 -0.065 0.000 1.144 71 T CB -0.248 68.581 68.868 -0.064 0.000 0.864 71 T HN 0.127 nan 8.240 nan 0.000 0.444 72 I N 0.433 120.953 120.570 -0.084 0.000 2.226 72 I HA -0.145 4.025 4.170 -0.001 0.000 0.245 72 I C 2.793 178.865 176.117 -0.076 0.000 1.100 72 I CA 1.065 62.315 61.300 -0.085 0.000 1.374 72 I CB -0.226 37.710 38.000 -0.107 0.000 1.057 72 I HN 0.038 nan 8.210 nan 0.000 0.413 73 R N 0.678 121.132 120.500 -0.078 0.000 2.148 73 R HA 0.023 4.363 4.340 -0.001 0.000 0.223 73 R C 2.086 178.354 176.300 -0.053 0.000 1.088 73 R CA 1.251 57.310 56.100 -0.068 0.000 0.985 73 R CB -0.494 29.764 30.300 -0.070 0.000 0.880 73 R HN 0.350 nan 8.270 nan 0.000 0.451 74 A N 0.559 123.349 122.820 -0.050 0.000 2.132 74 A HA -0.032 4.287 4.320 -0.001 0.000 0.213 74 A C 0.522 178.085 177.584 -0.035 0.000 1.154 74 A CA 0.040 52.054 52.037 -0.039 0.000 0.753 74 A CB 0.102 19.080 19.000 -0.038 0.000 0.826 74 A HN 0.014 nan 8.150 nan 0.000 0.469 75 D N 0.288 120.665 120.400 -0.038 0.000 2.347 75 D HA 0.209 4.849 4.640 -0.001 0.000 0.235 75 D C 1.407 177.689 176.300 -0.029 0.000 1.149 75 D CA 0.620 54.601 54.000 -0.032 0.000 0.850 75 D CB 1.206 41.986 40.800 -0.034 0.000 1.061 75 D HN 0.244 nan 8.370 nan 0.000 0.487 76 S N 2.813 118.499 115.700 -0.023 0.000 2.440 76 S HA -0.202 4.267 4.470 -0.001 0.000 0.238 76 S C 1.795 176.384 174.600 -0.019 0.000 1.010 76 S CA 0.935 59.123 58.200 -0.021 0.000 0.972 76 S CB -0.073 63.117 63.200 -0.016 0.000 0.774 76 S HN 0.442 nan 8.310 nan 0.000 0.501 77 A N 0.700 123.510 122.820 -0.016 0.000 2.119 77 A HA 0.415 4.735 4.320 -0.001 0.000 0.216 77 A C 1.948 179.523 177.584 -0.015 0.000 1.152 77 A CA 0.884 52.914 52.037 -0.011 0.000 0.708 77 A CB -0.364 18.633 19.000 -0.005 0.000 0.805 77 A HN 0.619 nan 8.150 nan 0.000 0.460 78 M N -1.096 118.488 119.600 -0.026 0.000 2.327 78 M HA 0.035 4.515 4.480 -0.001 0.000 0.365 78 M C 1.511 177.779 176.300 -0.053 0.000 0.992 78 M CA 0.626 55.903 55.300 -0.037 0.000 0.985 78 M CB 0.724 33.298 32.600 -0.045 0.000 1.673 78 M HN 0.415 nan 8.290 nan 0.000 0.586 79 S N 0.537 116.208 115.700 -0.047 0.000 2.469 79 S HA -0.007 4.463 4.470 -0.001 0.000 0.238 79 S C 1.512 176.074 174.600 -0.063 0.000 0.998 79 S CA 1.073 59.240 58.200 -0.054 0.000 0.957 79 S CB -0.149 63.026 63.200 -0.042 0.000 0.764 79 S HN 0.457 nan 8.310 nan 0.000 0.514 80 A N 0.423 123.205 122.820 -0.063 0.000 2.390 80 A HA 0.539 4.859 4.320 -0.001 0.000 0.232 80 A C 0.577 178.099 177.584 -0.102 0.000 1.233 80 A CA -0.530 51.464 52.037 -0.072 0.000 0.907 80 A CB -0.102 18.867 19.000 -0.052 0.000 0.967 80 A HN 0.495 nan 8.150 nan 0.000 0.512 81 L N 1.638 122.793 121.223 -0.113 0.000 2.455 81 L HA 0.163 4.503 4.340 -0.001 0.000 0.272 81 L C -2.274 174.439 176.870 -0.261 0.000 1.174 81 L CA -1.547 53.198 54.840 -0.159 0.000 0.869 81 L CB 0.533 42.517 42.059 -0.125 0.000 1.130 81 L HN 0.082 nan 8.230 nan 0.000 0.474 82 P HA 0.015 nan 4.420 nan 0.000 0.263 82 P C -0.871 176.023 177.300 -0.677 0.000 1.195 82 P CA 0.051 62.733 63.100 -0.696 0.000 0.762 82 P CB 0.567 31.449 31.700 -1.362 0.000 0.799 83 V N 5.458 125.111 119.914 -0.435 0.000 2.325 83 V HA 0.196 4.316 4.120 -0.001 0.000 0.280 83 V C -0.118 175.861 176.094 -0.192 0.000 1.016 83 V CA -0.678 61.458 62.300 -0.274 0.000 0.818 83 V CB 1.250 32.957 31.823 -0.193 0.000 1.019 83 V HN 0.354 nan 8.190 nan 0.000 0.434 84 L N 6.544 127.709 121.223 -0.097 0.000 2.260 84 L HA 0.570 4.909 4.340 -0.001 0.000 0.289 84 L C 0.057 176.883 176.870 -0.073 0.000 1.057 84 L CA 0.117 54.947 54.840 -0.017 0.000 0.811 84 L CB 1.045 43.200 42.059 0.159 0.000 1.184 84 L HN 0.459 nan 8.230 nan 0.000 0.429 85 M N 5.794 125.305 119.600 -0.147 0.000 2.200 85 M HA 0.324 4.804 4.480 -0.001 0.000 0.355 85 M C -0.652 175.444 176.300 -0.340 0.000 1.283 85 M CA -0.144 54.995 55.300 -0.269 0.000 1.124 85 M CB 0.991 33.332 32.600 -0.432 0.000 1.625 85 M HN 0.333 nan 8.290 nan 0.000 0.463 86 V N 2.662 122.417 119.914 -0.264 0.000 2.498 86 V HA 0.507 4.627 4.120 -0.001 0.000 0.283 86 V C -0.227 175.808 176.094 -0.100 0.000 1.015 86 V CA -0.399 61.755 62.300 -0.245 0.000 0.867 86 V CB 1.761 33.402 31.823 -0.303 0.000 1.025 86 V HN 1.006 nan 8.190 nan 0.000 0.441 87 T N 2.623 117.123 114.554 -0.090 0.000 2.868 87 T HA 0.636 4.985 4.350 -0.001 0.000 0.306 87 T C 0.925 175.673 174.700 0.080 0.000 1.224 87 T CA 0.491 62.608 62.100 0.029 0.000 1.012 87 T CB 2.122 71.028 68.868 0.062 0.000 1.221 87 T HN 0.639 nan 8.240 nan 0.000 0.499 88 A N 1.556 124.424 122.820 0.081 0.000 2.119 88 A HA 0.188 4.508 4.320 -0.001 0.000 0.217 88 A C 0.895 178.503 177.584 0.040 0.000 1.153 88 A CA 0.864 52.937 52.037 0.059 0.000 0.692 88 A CB -0.584 18.429 19.000 0.021 0.000 0.799 88 A HN 0.735 nan 8.150 nan 0.000 0.458 89 E N 0.510 120.729 120.200 0.031 0.000 2.238 89 E HA 0.383 4.732 4.350 -0.001 0.000 0.264 89 E C 0.445 177.097 176.600 0.086 0.000 1.136 89 E CA 0.607 56.975 56.400 -0.054 0.000 0.929 89 E CB 0.321 29.845 29.700 -0.293 0.000 1.010 89 E HN 0.256 nan 8.360 nan 0.000 0.440 90 A N 5.215 128.041 122.820 0.010 0.000 2.508 90 A HA 0.105 4.425 4.320 -0.001 0.000 0.257 90 A C 0.680 178.241 177.584 -0.039 0.000 1.226 90 A CA -0.366 51.688 52.037 0.029 0.000 0.947 90 A CB -0.041 18.981 19.000 0.037 0.000 1.079 90 A HN 0.463 nan 8.150 nan 0.000 0.531 91 K N 1.013 121.363 120.400 -0.083 0.000 2.416 91 K HA 0.114 4.434 4.320 -0.001 0.000 0.283 91 K C 0.541 177.087 176.600 -0.090 0.000 1.037 91 K CA -0.049 56.185 56.287 -0.088 0.000 0.995 91 K CB 0.569 33.002 32.500 -0.111 0.000 0.938 91 K HN 0.133 nan 8.250 nan 0.000 0.475 92 K N 2.888 123.245 120.400 -0.072 0.000 2.044 92 K HA -0.216 4.103 4.320 -0.001 0.000 0.210 92 K C 1.372 177.935 176.600 -0.062 0.000 1.049 92 K CA 2.226 58.468 56.287 -0.075 0.000 0.927 92 K CB -0.015 32.453 32.500 -0.054 0.000 0.713 92 K HN 0.606 nan 8.250 nan 0.000 0.443 93 E N 0.249 120.424 120.200 -0.042 0.000 2.267 93 E HA -0.143 4.207 4.350 -0.001 0.000 0.197 93 E C 1.388 177.999 176.600 0.018 0.000 0.998 93 E CA 0.997 57.389 56.400 -0.015 0.000 0.830 93 E CB -0.035 29.658 29.700 -0.011 0.000 0.751 93 E HN 0.274 nan 8.360 nan 0.000 0.491 94 N N -0.363 118.337 118.700 0.000 0.000 2.368 94 N HA 0.057 4.796 4.740 -0.001 0.000 0.178 94 N C 1.750 177.399 175.510 0.232 0.000 1.021 94 N CA 0.540 53.656 53.050 0.110 0.000 0.875 94 N CB 0.013 38.380 38.487 -0.200 0.000 1.020 94 N HN 0.169 nan 8.380 nan 0.000 0.433 95 I N 1.476 122.028 120.570 -0.032 0.000 2.194 95 I HA -0.245 3.925 4.170 -0.001 0.000 0.246 95 I C 1.892 177.923 176.117 -0.144 0.000 1.093 95 I CA 0.849 61.940 61.300 -0.348 0.000 1.355 95 I CB -0.263 37.384 38.000 -0.588 0.000 1.046 95 I HN 0.047 nan 8.210 nan 0.000 0.413 96 I N 1.251 121.781 120.570 -0.066 0.000 2.127 96 I HA -0.294 3.875 4.170 -0.001 0.000 0.241 96 I C 2.952 179.085 176.117 0.026 0.000 1.075 96 I CA 1.852 63.137 61.300 -0.024 0.000 1.334 96 I CB -1.592 36.399 38.000 -0.015 0.000 1.040 96 I HN 0.216 nan 8.210 nan 0.000 0.405 97 A N 1.152 124.022 122.820 0.084 0.000 1.873 97 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 97 A C 2.608 180.236 177.584 0.072 0.000 1.193 97 A CA 2.666 54.766 52.037 0.105 0.000 0.629 97 A CB -1.030 18.086 19.000 0.193 0.000 0.826 97 A HN 0.454 nan 8.150 nan 0.000 0.447 98 A N -0.360 122.532 122.820 0.119 0.000 1.892 98 A HA 0.069 4.389 4.320 -0.001 0.000 0.218 98 A C 2.527 180.130 177.584 0.032 0.000 1.188 98 A CA 2.550 54.612 52.037 0.042 0.000 0.631 98 A CB -1.085 18.049 19.000 0.223 0.000 0.822 98 A HN 1.199 nan 8.150 nan 0.000 0.447 99 A N -1.136 121.709 122.820 0.042 0.000 1.930 99 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 99 A C 2.108 179.691 177.584 -0.003 0.000 1.175 99 A CA 1.572 53.619 52.037 0.017 0.000 0.627 99 A CB -0.509 18.491 19.000 -0.000 0.000 0.815 99 A HN 0.650 nan 8.150 nan 0.000 0.443 100 Q N -0.733 119.065 119.800 -0.002 0.000 2.124 100 Q HA -0.055 4.285 4.340 -0.001 0.000 0.202 100 Q C 2.166 178.155 176.000 -0.018 0.000 0.977 100 Q CA 1.227 57.026 55.803 -0.008 0.000 0.850 100 Q CB -0.321 28.416 28.738 -0.001 0.000 0.901 100 Q HN 0.675 nan 8.270 nan 0.000 0.429 101 A N -0.125 122.679 122.820 -0.026 0.000 2.209 101 A HA 0.193 4.513 4.320 -0.001 0.000 0.212 101 A C 1.372 178.922 177.584 -0.057 0.000 1.158 101 A CA 0.956 52.964 52.037 -0.048 0.000 0.742 101 A CB -0.276 18.678 19.000 -0.076 0.000 0.790 101 A HN 0.469 nan 8.150 nan 0.000 0.472 102 G N -2.103 106.670 108.800 -0.045 0.000 2.141 102 G HA2 0.190 4.149 3.960 -0.001 0.000 0.195 102 G HA3 0.190 4.149 3.960 -0.001 0.000 0.195 102 G C 0.297 175.161 174.900 -0.061 0.000 1.012 102 G CA 0.079 45.149 45.100 -0.050 0.000 0.696 102 G HN 1.521 nan 8.290 nan 0.000 0.508 103 A N 0.120 122.912 122.820 -0.045 0.000 2.531 103 A HA 0.642 4.961 4.320 -0.001 0.000 0.236 103 A C 1.590 179.149 177.584 -0.042 0.000 1.062 103 A CA 1.246 53.257 52.037 -0.043 0.000 0.760 103 A CB 0.374 19.389 19.000 0.025 0.000 0.995 103 A HN 1.033 nan 8.150 nan 0.000 0.501 104 S N 0.839 116.488 115.700 -0.084 0.000 2.461 104 S HA 0.320 4.790 4.470 -0.001 0.000 0.228 104 S C 0.967 175.545 174.600 -0.037 0.000 1.005 104 S CA 0.856 59.000 58.200 -0.093 0.000 0.942 104 S CB -0.033 63.049 63.200 -0.196 0.000 0.776 104 S HN 1.415 nan 8.310 nan 0.000 0.514 105 G N -0.767 108.031 108.800 -0.003 0.000 2.548 105 G HA2 0.549 4.509 3.960 -0.001 0.000 0.301 105 G HA3 0.549 4.509 3.960 -0.001 0.000 0.301 105 G C -2.306 172.665 174.900 0.118 0.000 1.349 105 G CA -0.663 44.468 45.100 0.052 0.000 0.792 105 G HN 0.096 nan 8.290 nan 0.000 0.481 106 Y N 0.011 120.307 120.300 -0.007 0.000 2.307 106 Y HA 0.535 5.085 4.550 -0.001 0.000 0.323 106 Y C -0.890 175.012 175.900 0.004 0.000 1.100 106 Y CA -0.638 57.469 58.100 0.012 0.000 1.140 106 Y CB 1.995 40.478 38.460 0.038 0.000 1.159 106 Y HN 0.436 nan 8.280 nan 0.000 0.436 107 V N 6.777 126.643 119.914 -0.080 0.000 2.459 107 V HA 0.502 4.622 4.120 -0.001 0.000 0.295 107 V C -0.454 175.631 176.094 -0.015 0.000 1.029 107 V CA -0.836 61.436 62.300 -0.047 0.000 0.874 107 V CB 1.653 33.334 31.823 -0.237 0.000 0.985 107 V HN 0.575 nan 8.190 nan 0.000 0.438 108 V N 2.641 122.638 119.914 0.140 0.000 2.567 108 V HA 0.578 4.698 4.120 -0.001 0.000 0.289 108 V C -0.007 176.220 176.094 0.222 0.000 1.049 108 V CA -1.036 61.371 62.300 0.179 0.000 0.969 108 V CB 0.914 32.860 31.823 0.205 0.000 0.995 108 V HN 0.790 nan 8.190 nan 0.000 0.471 109 K N 4.222 124.751 120.400 0.215 0.000 2.218 109 K HA 0.462 4.781 4.320 -0.001 0.000 0.276 109 K C -2.206 174.470 176.600 0.127 0.000 1.022 109 K CA -1.282 55.145 56.287 0.234 0.000 0.946 109 K CB 0.660 33.276 32.500 0.193 0.000 1.000 109 K HN 0.717 nan 8.250 nan 0.000 0.468 110 P HA 0.141 nan 4.420 nan 0.000 0.277 110 P C -1.001 176.355 177.300 0.094 0.000 1.240 110 P CA -0.312 62.804 63.100 0.027 0.000 0.798 110 P CB 0.374 32.048 31.700 -0.043 0.000 0.979 111 F N -1.421 118.547 119.950 0.031 0.000 2.556 111 F HA 0.708 5.235 4.527 -0.001 0.000 0.327 111 F C 0.282 176.096 175.800 0.022 0.000 1.059 111 F CA -1.061 56.955 58.000 0.027 0.000 0.953 111 F CB 0.762 39.777 39.000 0.026 0.000 1.227 111 F HN 0.331 nan 8.300 nan 0.000 0.478 112 T N -1.188 113.483 114.554 0.195 0.000 2.918 112 T HA 0.580 4.930 4.350 -0.001 0.000 0.283 112 T C 0.967 175.801 174.700 0.223 0.000 1.001 112 T CA -0.264 61.901 62.100 0.108 0.000 1.041 112 T CB 1.530 70.449 68.868 0.085 0.000 1.028 112 T HN 1.025 nan 8.240 nan 0.000 0.511 113 A N 1.617 124.517 122.820 0.133 0.000 1.940 113 A HA 0.139 4.458 4.320 -0.001 0.000 0.219 113 A C 2.616 180.274 177.584 0.123 0.000 1.176 113 A CA 1.891 54.017 52.037 0.148 0.000 0.631 113 A CB -1.534 17.512 19.000 0.077 0.000 0.814 113 A HN 1.280 nan 8.150 nan 0.000 0.446 114 A N -0.937 121.940 122.820 0.094 0.000 1.908 114 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 114 A C 2.320 179.950 177.584 0.076 0.000 1.181 114 A CA 2.427 54.508 52.037 0.073 0.000 0.627 114 A CB -1.355 17.680 19.000 0.058 0.000 0.818 114 A HN 0.444 nan 8.150 nan 0.000 0.445 115 T N 0.011 114.626 114.554 0.102 0.000 2.684 115 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 115 T C 1.843 176.567 174.700 0.040 0.000 1.036 115 T CA 1.573 63.724 62.100 0.084 0.000 1.148 115 T CB -0.406 68.538 68.868 0.126 0.000 0.863 115 T HN 0.299 nan 8.240 nan 0.000 0.436 116 L N 1.381 122.634 121.223 0.050 0.000 2.017 116 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 116 L C 2.467 179.314 176.870 -0.037 0.000 1.073 116 L CA 1.998 56.805 54.840 -0.056 0.000 0.745 116 L CB -0.793 41.237 42.059 -0.047 0.000 0.894 116 L HN 0.322 nan 8.230 nan 0.000 0.432 117 E N -0.728 119.483 120.200 0.018 0.000 2.085 117 E HA -0.299 4.050 4.350 -0.001 0.000 0.194 117 E C 2.163 178.775 176.600 0.022 0.000 0.994 117 E CA 1.559 57.979 56.400 0.034 0.000 0.801 117 E CB -0.273 29.464 29.700 0.062 0.000 0.743 117 E HN 0.646 nan 8.360 nan 0.000 0.453 118 E N -0.015 120.198 120.200 0.023 0.000 2.110 118 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 118 E C 1.786 178.381 176.600 -0.007 0.000 0.988 118 E CA 0.976 57.389 56.400 0.021 0.000 0.804 118 E CB 0.156 29.874 29.700 0.030 0.000 0.745 118 E HN 0.114 nan 8.360 nan 0.000 0.458 119 K N 0.261 120.644 120.400 -0.029 0.000 2.167 119 K HA -0.044 4.276 4.320 -0.001 0.000 0.203 119 K C 2.330 178.868 176.600 -0.103 0.000 1.052 119 K CA 0.369 56.630 56.287 -0.043 0.000 0.956 119 K CB -0.164 32.313 32.500 -0.037 0.000 0.735 119 K HN 0.236 nan 8.250 nan 0.000 0.451 120 L N 1.503 122.616 121.223 -0.182 0.000 1.994 120 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 120 L C 1.979 178.408 176.870 -0.736 0.000 1.071 120 L CA 1.162 55.714 54.840 -0.481 0.000 0.745 120 L CB -0.497 41.318 42.059 -0.407 0.000 0.892 120 L HN 0.157 nan 8.230 nan 0.000 0.431 121 N N 0.005 118.569 118.700 -0.227 0.000 2.272 121 N HA -0.217 4.523 4.740 -0.001 0.000 0.185 121 N C 1.727 177.255 175.510 0.031 0.000 1.014 121 N CA 1.116 54.203 53.050 0.062 0.000 0.870 121 N CB -0.144 38.436 38.487 0.155 0.000 0.975 121 N HN 0.320 nan 8.380 nan 0.000 0.433 122 K N 0.439 120.816 120.400 -0.039 0.000 2.103 122 K HA 0.003 4.323 4.320 -0.001 0.000 0.204 122 K C 1.641 178.240 176.600 -0.002 0.000 1.052 122 K CA 0.665 56.952 56.287 0.000 0.000 0.945 122 K CB 0.139 32.638 32.500 -0.002 0.000 0.722 122 K HN -0.052 nan 8.250 nan 0.000 0.443 123 I N 0.766 121.291 120.570 -0.074 0.000 2.202 123 I HA -0.194 3.976 4.170 -0.001 0.000 0.242 123 I C 1.965 178.137 176.117 0.091 0.000 1.091 123 I CA 1.223 62.504 61.300 -0.031 0.000 1.368 123 I CB -1.415 36.567 38.000 -0.031 0.000 1.058 123 I HN 0.050 nan 8.210 nan 0.000 0.410 124 F N 1.899 121.947 119.950 0.162 0.000 2.120 124 F HA -0.254 4.272 4.527 -0.001 0.000 0.300 124 F C 2.546 178.398 175.800 0.086 0.000 1.095 124 F CA 1.707 59.787 58.000 0.132 0.000 1.249 124 F CB -1.379 37.706 39.000 0.141 0.000 0.995 124 F HN 0.313 nan 8.300 nan 0.000 0.480 125 E N 0.332 120.685 120.200 0.255 0.000 2.046 125 E HA -0.165 4.185 4.350 -0.001 0.000 0.190 125 E C 2.029 178.692 176.600 0.105 0.000 0.982 125 E CA 1.301 57.794 56.400 0.155 0.000 0.800 125 E CB -0.728 29.044 29.700 0.120 0.000 0.756 125 E HN 0.215 nan 8.360 nan 0.000 0.449 126 K N 0.240 120.691 120.400 0.085 0.000 2.211 126 K HA -0.057 4.262 4.320 -0.001 0.000 0.204 126 K C 1.551 178.181 176.600 0.051 0.000 1.047 126 K CA 1.227 57.545 56.287 0.052 0.000 0.935 126 K CB -0.010 32.508 32.500 0.029 0.000 0.728 126 K HN 0.286 nan 8.250 nan 0.000 0.452 127 L N -0.988 120.281 121.223 0.077 0.000 2.693 127 L HA 0.191 4.531 4.340 -0.001 0.000 0.235 127 L C 0.825 177.741 176.870 0.076 0.000 1.127 127 L CA 0.243 55.122 54.840 0.065 0.000 0.914 127 L CB 0.661 42.759 42.059 0.064 0.000 1.193 127 L HN 0.287 nan 8.230 nan 0.000 0.502 128 G N 1.111 109.967 108.800 0.094 0.000 2.221 128 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.265 128 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.265 128 G C 0.191 175.135 174.900 0.074 0.000 1.041 128 G CA 0.298 45.444 45.100 0.076 0.000 0.807 128 G HN 0.237 nan 8.290 nan 0.000 0.502 129 M N 0.000 119.667 119.600 0.112 0.000 2.572 129 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 129 M CA 0.000 55.339 55.300 0.065 0.000 0.988 129 M CB 0.000 32.678 32.600 0.131 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411