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 1zy2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNVLVIEDDK VFRGLLEEYL SMKGIKVESA ERGKEAYKLL SEKHFNVVLL DATA SEQUENCE XLLLPDVNGL EILKWIKERS PETEVIVITG HGTIKTAVEA MKMGAYDFLT DATA SEQUENCE KPCMLEEIEL TINKAIEHRK LRKENELLRR EKDLKEKLAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 2.647 121.352 118.700 0.009 0.000 2.421 2 N HA 0.697 5.437 4.740 -0.001 0.000 0.285 2 N C -1.526 174.082 175.510 0.164 0.000 1.027 2 N CA -0.421 52.661 53.050 0.053 0.000 0.918 2 N CB 2.447 40.886 38.487 -0.079 0.000 1.152 2 N HN 0.369 nan 8.380 nan 0.000 0.485 3 V N 2.532 122.572 119.914 0.209 0.000 2.482 3 V HA 0.324 4.444 4.120 -0.001 0.000 0.295 3 V C -0.955 175.190 176.094 0.085 0.000 1.026 3 V CA -0.805 61.570 62.300 0.126 0.000 0.856 3 V CB 1.549 33.393 31.823 0.035 0.000 1.001 3 V HN 0.477 nan 8.190 nan 0.000 0.424 4 L N 7.449 128.549 121.223 -0.205 0.000 2.257 4 L HA 0.615 4.955 4.340 -0.001 0.000 0.290 4 L C -0.260 176.415 176.870 -0.325 0.000 1.044 4 L CA 0.294 54.788 54.840 -0.578 0.000 0.810 4 L CB 1.361 42.504 42.059 -1.526 0.000 1.193 4 L HN 0.427 nan 8.230 nan 0.000 0.425 5 V N 6.983 126.774 119.914 -0.206 0.000 2.567 5 V HA 0.353 4.472 4.120 -0.001 0.000 0.289 5 V C 0.570 176.571 176.094 -0.155 0.000 1.049 5 V CA -0.175 62.026 62.300 -0.164 0.000 0.969 5 V CB 1.443 33.176 31.823 -0.150 0.000 0.995 5 V HN 0.660 nan 8.190 nan 0.000 0.471 6 I N 3.473 123.969 120.570 -0.123 0.000 2.956 6 I HA 0.345 4.514 4.170 -0.001 0.000 0.311 6 I C -0.180 175.911 176.117 -0.043 0.000 1.436 6 I CA -0.108 61.139 61.300 -0.089 0.000 0.872 6 I CB 0.919 38.861 38.000 -0.098 0.000 2.099 6 I HN 0.620 nan 8.210 nan 0.000 0.624 7 E N 1.887 122.066 120.200 -0.035 0.000 2.249 7 E HA 0.310 4.660 4.350 -0.001 0.000 0.263 7 E C -0.009 176.602 176.600 0.019 0.000 0.950 7 E CA -0.409 56.003 56.400 0.020 0.000 0.827 7 E CB 1.368 31.100 29.700 0.053 0.000 1.220 7 E HN 0.317 nan 8.360 nan 0.000 0.411 8 D N 0.580 121.006 120.400 0.044 0.000 2.469 8 D HA 0.034 4.674 4.640 -0.001 0.000 0.213 8 D C -0.385 175.942 176.300 0.046 0.000 1.135 8 D CA -0.239 53.781 54.000 0.033 0.000 0.834 8 D CB -0.054 40.762 40.800 0.027 0.000 1.009 8 D HN 0.355 nan 8.370 nan 0.000 0.507 9 D N 1.703 122.150 120.400 0.078 0.000 2.455 9 D HA 0.026 4.666 4.640 -0.001 0.000 0.234 9 D C 1.518 177.866 176.300 0.080 0.000 1.224 9 D CA -0.130 53.923 54.000 0.088 0.000 0.999 9 D CB 0.604 41.483 40.800 0.130 0.000 1.072 9 D HN -0.012 nan 8.370 nan 0.000 0.514 10 K N 2.009 122.437 120.400 0.047 0.000 2.229 10 K HA -0.306 4.014 4.320 -0.001 0.000 0.211 10 K C 1.087 177.709 176.600 0.037 0.000 1.044 10 K CA 2.081 58.387 56.287 0.031 0.000 0.935 10 K CB 0.046 32.561 32.500 0.024 0.000 0.732 10 K HN 0.398 nan 8.250 nan 0.000 0.478 11 V N 0.007 119.959 119.914 0.063 0.000 2.300 11 V HA -0.159 3.960 4.120 -0.001 0.000 0.241 11 V C 2.037 178.198 176.094 0.112 0.000 1.034 11 V CA 1.647 63.991 62.300 0.074 0.000 1.021 11 V CB -0.857 31.012 31.823 0.078 0.000 0.662 11 V HN 0.284 nan 8.190 nan 0.000 0.458 12 F N 1.814 121.753 119.950 -0.018 0.000 2.069 12 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 12 F C 2.698 178.487 175.800 -0.017 0.000 1.113 12 F CA 2.283 60.268 58.000 -0.025 0.000 1.214 12 F CB -0.619 38.360 39.000 -0.034 0.000 0.978 12 F HN -0.015 nan 8.300 nan 0.000 0.474 13 R N 0.073 120.504 120.500 -0.115 0.000 2.113 13 R HA -0.174 4.166 4.340 -0.001 0.000 0.244 13 R C 2.478 178.674 176.300 -0.173 0.000 1.142 13 R CA 1.940 57.911 56.100 -0.215 0.000 0.953 13 R CB -1.262 28.989 30.300 -0.083 0.000 0.860 13 R HN 0.469 nan 8.270 nan 0.000 0.438 14 G N 1.655 110.409 108.800 -0.077 0.000 2.421 14 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.216 14 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.216 14 G C 1.404 176.275 174.900 -0.048 0.000 1.171 14 G CA 0.479 45.552 45.100 -0.045 0.000 0.775 14 G HN 0.241 nan 8.290 nan 0.000 0.543 15 L N 0.611 121.808 121.223 -0.042 0.000 1.990 15 L HA -0.034 4.306 4.340 -0.001 0.000 0.213 15 L C 2.941 179.787 176.870 -0.041 0.000 1.072 15 L CA 1.518 56.349 54.840 -0.014 0.000 0.755 15 L CB -1.066 41.012 42.059 0.032 0.000 0.889 15 L HN 0.240 nan 8.230 nan 0.000 0.432 16 L N -0.361 120.746 121.223 -0.195 0.000 1.956 16 L HA -0.312 4.028 4.340 -0.001 0.000 0.216 16 L C 2.534 179.381 176.870 -0.038 0.000 1.073 16 L CA 1.871 56.612 54.840 -0.164 0.000 0.762 16 L CB -0.596 41.239 42.059 -0.373 0.000 0.889 16 L HN 0.333 nan 8.230 nan 0.000 0.433 17 E N -0.310 119.847 120.200 -0.072 0.000 2.086 17 E HA -0.342 4.008 4.350 -0.001 0.000 0.205 17 E C 2.067 178.668 176.600 0.001 0.000 1.027 17 E CA 1.953 58.334 56.400 -0.031 0.000 0.830 17 E CB -0.197 29.483 29.700 -0.033 0.000 0.751 17 E HN 0.468 nan 8.360 nan 0.000 0.456 18 E N -0.143 120.066 120.200 0.016 0.000 2.023 18 E HA -0.247 4.102 4.350 -0.001 0.000 0.196 18 E C 1.983 178.626 176.600 0.072 0.000 1.003 18 E CA 1.308 57.731 56.400 0.038 0.000 0.809 18 E CB -0.191 29.536 29.700 0.044 0.000 0.755 18 E HN 0.241 nan 8.360 nan 0.000 0.449 19 Y N 1.178 121.460 120.300 -0.031 0.000 2.034 19 Y HA -0.246 4.304 4.550 -0.000 0.000 0.269 19 Y C 2.125 178.013 175.900 -0.020 0.000 1.125 19 Y CA 2.003 60.091 58.100 -0.020 0.000 1.097 19 Y CB -0.730 37.719 38.460 -0.018 0.000 0.978 19 Y HN 0.043 nan 8.280 nan 0.000 0.480 20 L N -0.287 120.940 121.223 0.007 0.000 2.230 20 L HA -0.375 3.964 4.340 -0.001 0.000 0.217 20 L C 2.377 179.177 176.870 -0.115 0.000 1.090 20 L CA 1.639 56.425 54.840 -0.090 0.000 0.771 20 L CB -0.779 41.284 42.059 0.007 0.000 0.892 20 L HN 0.271 nan 8.230 nan 0.000 0.438 21 S N -0.696 114.957 115.700 -0.079 0.000 2.368 21 S HA -0.122 4.348 4.470 -0.001 0.000 0.224 21 S C 1.941 176.487 174.600 -0.091 0.000 1.029 21 S CA 1.212 59.374 58.200 -0.063 0.000 0.988 21 S CB -0.137 63.043 63.200 -0.033 0.000 0.838 21 S HN 0.330 nan 8.310 nan 0.000 0.462 22 M N 1.260 120.782 119.600 -0.130 0.000 2.082 22 M HA -0.213 4.267 4.480 -0.001 0.000 0.258 22 M C 2.271 178.481 176.300 -0.150 0.000 1.071 22 M CA 1.705 56.923 55.300 -0.135 0.000 1.103 22 M CB -0.525 31.972 32.600 -0.172 0.000 1.307 22 M HN 0.114 nan 8.290 nan 0.000 0.409 23 K N 0.456 120.720 120.400 -0.227 0.000 2.077 23 K HA -0.192 4.127 4.320 -0.001 0.000 0.213 23 K C 0.821 177.360 176.600 -0.102 0.000 1.051 23 K CA 2.200 58.381 56.287 -0.177 0.000 0.929 23 K CB -0.593 31.789 32.500 -0.197 0.000 0.715 23 K HN 0.593 nan 8.250 nan 0.000 0.451 24 G N -0.549 108.199 108.800 -0.087 0.000 2.330 24 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.125 24 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.125 24 G C -0.430 174.445 174.900 -0.041 0.000 1.060 24 G CA -0.178 44.889 45.100 -0.055 0.000 0.743 24 G HN 0.188 nan 8.290 nan 0.000 0.480 25 I N 0.531 121.076 120.570 -0.041 0.000 2.406 25 I HA 0.354 4.524 4.170 -0.001 0.000 0.290 25 I C 0.398 176.510 176.117 -0.009 0.000 0.999 25 I CA -0.993 60.294 61.300 -0.022 0.000 1.124 25 I CB 1.782 39.770 38.000 -0.020 0.000 1.289 25 I HN -0.042 nan 8.210 nan 0.000 0.441 26 K N 5.851 126.251 120.400 0.001 0.000 2.378 26 K HA 0.297 4.617 4.320 -0.001 0.000 0.288 26 K C -0.395 176.231 176.600 0.043 0.000 1.057 26 K CA -0.245 56.048 56.287 0.010 0.000 0.971 26 K CB 0.637 33.134 32.500 -0.004 0.000 0.975 26 K HN 0.506 nan 8.250 nan 0.000 0.475 27 V N -0.119 119.821 119.914 0.042 0.000 2.667 27 V HA 0.542 4.661 4.120 -0.001 0.000 0.308 27 V C -0.555 175.588 176.094 0.081 0.000 1.048 27 V CA -0.836 61.500 62.300 0.061 0.000 0.928 27 V CB 1.791 33.624 31.823 0.017 0.000 1.004 27 V HN 0.726 nan 8.190 nan 0.000 0.444 28 E N 2.220 122.489 120.200 0.114 0.000 2.291 28 E HA 0.535 4.884 4.350 -0.001 0.000 0.276 28 E C -0.841 175.771 176.600 0.020 0.000 0.896 28 E CA -0.479 55.989 56.400 0.114 0.000 0.774 28 E CB 2.369 32.232 29.700 0.272 0.000 1.227 28 E HN 1.052 nan 8.360 nan 0.000 0.413 29 S N 1.374 117.069 115.700 -0.008 0.000 2.768 29 S HA 0.935 5.405 4.470 -0.001 0.000 0.300 29 S C -0.402 174.172 174.600 -0.044 0.000 1.122 29 S CA -0.610 57.559 58.200 -0.052 0.000 0.995 29 S CB 1.924 65.092 63.200 -0.053 0.000 1.195 29 S HN 0.604 nan 8.310 nan 0.000 0.547 30 A N -0.177 122.612 122.820 -0.052 0.000 2.530 30 A HA 0.514 4.834 4.320 -0.001 0.000 0.297 30 A C 0.194 177.763 177.584 -0.025 0.000 1.059 30 A CA -0.633 51.384 52.037 -0.034 0.000 0.782 30 A CB 0.540 19.513 19.000 -0.045 0.000 1.301 30 A HN 0.813 nan 8.150 nan 0.000 0.394 31 E N 0.928 121.122 120.200 -0.011 0.000 2.028 31 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 31 E C 0.560 177.160 176.600 0.001 0.000 0.988 31 E CA 1.012 57.410 56.400 -0.003 0.000 0.799 31 E CB 0.146 29.846 29.700 0.000 0.000 0.755 31 E HN 0.645 nan 8.360 nan 0.000 0.447 32 R N -1.465 119.036 120.500 0.002 0.000 2.919 32 R HA 0.335 4.674 4.340 -0.001 0.000 0.260 32 R C 1.119 177.433 176.300 0.024 0.000 1.067 32 R CA -0.199 55.905 56.100 0.007 0.000 1.003 32 R CB 0.902 31.201 30.300 -0.002 0.000 1.192 32 R HN 0.079 nan 8.270 nan 0.000 0.488 33 G N 0.837 109.662 108.800 0.041 0.000 2.485 33 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.221 33 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.221 33 G C 1.011 175.999 174.900 0.148 0.000 1.115 33 G CA 0.879 46.051 45.100 0.120 0.000 0.751 33 G HN 0.395 nan 8.290 nan 0.000 0.567 34 K N -0.066 120.345 120.400 0.017 0.000 2.044 34 K HA -0.008 4.312 4.320 -0.001 0.000 0.204 34 K C 2.359 178.979 176.600 0.033 0.000 1.049 34 K CA 0.780 57.058 56.287 -0.015 0.000 0.945 34 K CB -0.129 32.331 32.500 -0.067 0.000 0.724 34 K HN 0.122 nan 8.250 nan 0.000 0.440 35 E N 0.867 121.079 120.200 0.021 0.000 2.209 35 E HA -0.176 4.174 4.350 -0.001 0.000 0.196 35 E C 1.820 178.438 176.600 0.030 0.000 0.993 35 E CA 1.023 57.436 56.400 0.021 0.000 0.819 35 E CB -0.110 29.595 29.700 0.009 0.000 0.745 35 E HN 0.288 nan 8.360 nan 0.000 0.477 36 A N 0.385 123.227 122.820 0.036 0.000 1.826 36 A HA -0.155 4.164 4.320 -0.001 0.000 0.214 36 A C 1.967 179.561 177.584 0.016 0.000 1.212 36 A CA 1.102 53.134 52.037 -0.008 0.000 0.605 36 A CB -1.116 17.865 19.000 -0.033 0.000 0.861 36 A HN 0.207 nan 8.150 nan 0.000 0.447 37 Y N 0.580 120.795 120.300 -0.142 0.000 2.283 37 Y HA -0.257 4.292 4.550 -0.001 0.000 0.285 37 Y C 2.359 178.180 175.900 -0.131 0.000 1.176 37 Y CA 1.878 59.835 58.100 -0.239 0.000 1.229 37 Y CB -0.321 37.906 38.460 -0.390 0.000 0.975 37 Y HN 0.407 nan 8.280 nan 0.000 0.537 38 K N 0.409 120.861 120.400 0.087 0.000 1.973 38 K HA -0.148 4.172 4.320 -0.001 0.000 0.210 38 K C 1.978 178.642 176.600 0.107 0.000 1.045 38 K CA 1.338 57.669 56.287 0.073 0.000 0.937 38 K CB -0.486 32.045 32.500 0.052 0.000 0.721 38 K HN 0.238 nan 8.250 nan 0.000 0.438 39 L N 1.199 122.493 121.223 0.118 0.000 2.081 39 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 39 L C 2.175 179.235 176.870 0.317 0.000 1.080 39 L CA 1.099 56.062 54.840 0.205 0.000 0.754 39 L CB -0.278 41.903 42.059 0.204 0.000 0.893 39 L HN 0.289 nan 8.230 nan 0.000 0.433 40 L N -1.558 119.802 121.223 0.228 0.000 2.610 40 L HA -0.053 4.287 4.340 -0.001 0.000 0.232 40 L C 1.932 179.009 176.870 0.344 0.000 1.149 40 L CA 0.294 55.318 54.840 0.307 0.000 0.872 40 L CB -0.139 42.032 42.059 0.187 0.000 0.992 40 L HN 0.119 nan 8.230 nan 0.000 0.447 41 S N -1.234 114.627 115.700 0.268 0.000 2.650 41 S HA 0.154 4.623 4.470 -0.001 0.000 0.240 41 S C 1.085 175.795 174.600 0.183 0.000 1.007 41 S CA -0.310 58.054 58.200 0.274 0.000 0.984 41 S CB 0.294 63.641 63.200 0.246 0.000 0.910 41 S HN 0.412 nan 8.310 nan 0.000 0.509 42 E N 0.396 120.693 120.200 0.161 0.000 2.629 42 E HA 0.259 4.609 4.350 -0.001 0.000 0.197 42 E C -0.064 176.575 176.600 0.066 0.000 0.955 42 E CA 0.029 56.489 56.400 0.100 0.000 1.191 42 E CB 0.491 30.242 29.700 0.085 0.000 1.175 42 E HN 0.227 nan 8.360 nan 0.000 0.501 43 K N 0.634 121.061 120.400 0.046 0.000 2.211 43 K HA 0.398 4.717 4.320 -0.001 0.000 0.237 43 K C -0.784 175.788 176.600 -0.045 0.000 1.002 43 K CA -0.650 55.579 56.287 -0.096 0.000 0.885 43 K CB 1.451 33.729 32.500 -0.370 0.000 1.136 43 K HN 0.015 nan 8.250 nan 0.000 0.448 44 H N 0.703 119.630 119.070 -0.237 0.000 2.539 44 H HA 0.384 4.940 4.556 -0.001 0.000 0.332 44 H C -1.569 173.629 175.328 -0.218 0.000 1.031 44 H CA -0.606 55.384 56.048 -0.096 0.000 1.206 44 H CB 0.336 30.066 29.762 -0.054 0.000 1.446 44 H HN 0.268 nan 8.280 nan 0.000 0.496 45 F N 3.238 122.828 119.950 -0.600 0.000 2.492 45 F HA 0.289 4.815 4.527 -0.000 0.000 0.327 45 F C 1.105 176.543 175.800 -0.602 0.000 1.079 45 F CA -0.851 56.875 58.000 -0.457 0.000 0.967 45 F CB 1.517 40.390 39.000 -0.211 0.000 1.169 45 F HN 0.603 nan 8.300 nan 0.000 0.472 46 N N 0.122 118.735 118.700 -0.144 0.000 2.148 46 N HA 0.023 4.763 4.740 -0.001 0.000 0.186 46 N C -0.280 175.213 175.510 -0.028 0.000 1.031 46 N CA 0.900 53.910 53.050 -0.067 0.000 0.848 46 N CB 0.003 38.490 38.487 0.000 0.000 1.005 46 N HN 0.224 nan 8.380 nan 0.000 0.427 47 V N 0.337 120.250 119.914 -0.002 0.000 2.815 47 V HA 0.575 4.694 4.120 -0.001 0.000 0.314 47 V C -0.578 175.493 176.094 -0.038 0.000 1.064 47 V CA -0.843 61.446 62.300 -0.018 0.000 0.952 47 V CB 2.476 34.287 31.823 -0.020 0.000 1.020 47 V HN -0.176 nan 8.190 nan 0.000 0.439 48 V N 4.100 123.978 119.914 -0.061 0.000 2.567 48 V HA 0.383 4.502 4.120 -0.001 0.000 0.298 48 V C -0.992 175.055 176.094 -0.079 0.000 1.047 48 V CA -0.513 61.716 62.300 -0.118 0.000 0.880 48 V CB 1.643 33.381 31.823 -0.141 0.000 1.009 48 V HN 0.567 nan 8.190 nan 0.000 0.429 49 L N 5.360 126.530 121.223 -0.089 0.000 2.305 49 L HA 0.577 4.916 4.340 -0.001 0.000 0.281 49 L C -0.181 176.646 176.870 -0.070 0.000 1.085 49 L CA 0.454 55.259 54.840 -0.059 0.000 0.813 49 L CB 1.071 43.091 42.059 -0.065 0.000 1.157 49 L HN 0.608 nan 8.230 nan 0.000 0.436 53 L N 3.655 124.916 121.223 0.064 0.000 2.268 53 L HA 0.497 4.837 4.340 -0.001 0.000 0.289 53 L C -0.823 176.072 176.870 0.043 0.000 1.064 53 L CA 0.026 54.897 54.840 0.051 0.000 0.824 53 L CB 0.459 42.551 42.059 0.056 0.000 1.202 53 L HN 0.180 nan 8.230 nan 0.000 0.433 54 L N 6.821 128.060 121.223 0.027 0.000 2.341 54 L HA 0.525 4.865 4.340 -0.001 0.000 0.267 54 L C -1.166 175.709 176.870 0.008 0.000 1.009 54 L CA -1.501 53.352 54.840 0.022 0.000 0.819 54 L CB 1.996 44.070 42.059 0.026 0.000 1.323 54 L HN 0.322 nan 8.230 nan 0.000 0.425 55 P HA -0.176 nan 4.420 nan 0.000 0.216 55 P C 0.324 177.616 177.300 -0.013 0.000 1.150 55 P CA 1.522 64.618 63.100 -0.007 0.000 0.837 55 P CB 0.256 31.953 31.700 -0.005 0.000 0.786 56 D N -0.898 119.493 120.400 -0.015 0.000 2.380 56 D HA 0.064 4.703 4.640 -0.001 0.000 0.212 56 D C 0.716 176.997 176.300 -0.032 0.000 1.021 56 D CA 0.242 54.225 54.000 -0.029 0.000 0.884 56 D CB 0.147 40.921 40.800 -0.043 0.000 1.001 56 D HN 0.082 nan 8.370 nan 0.000 0.506 57 V N 0.515 120.422 119.914 -0.012 0.000 3.147 57 V HA 0.247 4.367 4.120 -0.001 0.000 0.306 57 V C -1.056 175.057 176.094 0.031 0.000 1.209 57 V CA -1.245 61.057 62.300 0.003 0.000 1.023 57 V CB 2.039 33.866 31.823 0.006 0.000 1.059 57 V HN 0.069 nan 8.190 nan 0.000 0.435 58 N N 1.512 120.237 118.700 0.042 0.000 2.422 58 N HA 0.370 5.110 4.740 -0.001 0.000 0.264 58 N C 1.240 176.793 175.510 0.072 0.000 1.063 58 N CA 0.730 53.810 53.050 0.050 0.000 0.959 58 N CB 1.617 40.131 38.487 0.046 0.000 1.087 58 N HN 0.835 nan 8.380 nan 0.000 0.483 59 G N 3.958 112.797 108.800 0.064 0.000 2.843 59 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.232 59 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.232 59 G C 1.247 176.195 174.900 0.080 0.000 1.186 59 G CA 1.367 46.505 45.100 0.063 0.000 0.766 59 G HN 0.581 nan 8.290 nan 0.000 0.647 60 L N 0.684 121.962 121.223 0.092 0.000 2.030 60 L HA -0.226 4.113 4.340 -0.001 0.000 0.222 60 L C 2.719 179.655 176.870 0.110 0.000 1.082 60 L CA 2.560 57.461 54.840 0.100 0.000 0.785 60 L CB -1.783 40.334 42.059 0.098 0.000 0.895 60 L HN 0.496 nan 8.230 nan 0.000 0.439 61 E N -0.162 120.110 120.200 0.120 0.000 2.108 61 E HA -0.274 4.076 4.350 -0.001 0.000 0.203 61 E C 2.272 178.997 176.600 0.208 0.000 1.022 61 E CA 1.736 58.235 56.400 0.165 0.000 0.823 61 E CB -0.217 29.581 29.700 0.165 0.000 0.744 61 E HN 0.507 nan 8.360 nan 0.000 0.456 62 I N 0.406 121.071 120.570 0.157 0.000 2.142 62 I HA -0.265 3.905 4.170 -0.001 0.000 0.240 62 I C 2.534 178.683 176.117 0.055 0.000 1.078 62 I CA 0.497 61.804 61.300 0.012 0.000 1.343 62 I CB -0.288 37.675 38.000 -0.062 0.000 1.046 62 I HN 0.158 nan 8.210 nan 0.000 0.405 63 L N 1.340 122.603 121.223 0.067 0.000 1.978 63 L HA -0.296 4.043 4.340 -0.001 0.000 0.218 63 L C 2.504 179.429 176.870 0.090 0.000 1.075 63 L CA 2.039 56.921 54.840 0.070 0.000 0.767 63 L CB -0.957 41.149 42.059 0.079 0.000 0.890 63 L HN 0.154 nan 8.230 nan 0.000 0.434 64 K N -1.059 119.410 120.400 0.115 0.000 1.988 64 K HA -0.311 4.009 4.320 -0.001 0.000 0.221 64 K C 2.151 178.831 176.600 0.134 0.000 1.053 64 K CA 2.512 58.868 56.287 0.115 0.000 0.959 64 K CB -1.225 31.356 32.500 0.134 0.000 0.728 64 K HN 0.527 nan 8.250 nan 0.000 0.447 65 W N 1.746 123.051 121.300 0.009 0.000 2.290 65 W HA -0.254 4.406 4.660 -0.001 0.000 0.323 65 W C 2.107 178.605 176.519 -0.036 0.000 1.260 65 W CA 2.565 59.907 57.345 -0.005 0.000 1.266 65 W CB -0.530 28.911 29.460 -0.031 0.000 1.149 65 W HN 0.150 nan 8.180 nan 0.000 0.482 66 I N 0.154 120.821 120.570 0.161 0.000 2.118 66 I HA -0.420 3.749 4.170 -0.001 0.000 0.241 66 I C 2.585 178.670 176.117 -0.053 0.000 1.070 66 I CA 1.580 62.906 61.300 0.044 0.000 1.327 66 I CB -0.809 37.224 38.000 0.055 0.000 1.034 66 I HN -0.055 nan 8.210 nan 0.000 0.405 67 K N 0.800 121.189 120.400 -0.017 0.000 1.973 67 K HA -0.235 4.084 4.320 -0.001 0.000 0.212 67 K C 1.866 178.419 176.600 -0.078 0.000 1.047 67 K CA 1.528 57.800 56.287 -0.025 0.000 0.937 67 K CB -0.811 31.694 32.500 0.007 0.000 0.721 67 K HN 0.361 nan 8.250 nan 0.000 0.440 68 E N 0.346 120.491 120.200 -0.092 0.000 2.394 68 E HA -0.256 4.093 4.350 -0.001 0.000 0.202 68 E C 1.581 178.036 176.600 -0.241 0.000 1.029 68 E CA 1.267 57.586 56.400 -0.135 0.000 0.855 68 E CB 0.206 29.836 29.700 -0.117 0.000 0.770 68 E HN 0.051 nan 8.360 nan 0.000 0.527 69 R N -0.295 120.005 120.500 -0.334 0.000 2.107 69 R HA 0.133 4.473 4.340 -0.001 0.000 0.195 69 R C 0.386 176.556 176.300 -0.215 0.000 1.214 69 R CA 1.084 56.940 56.100 -0.407 0.000 1.129 69 R CB 0.642 30.429 30.300 -0.855 0.000 1.045 69 R HN 0.072 nan 8.270 nan 0.000 0.489 70 S N 1.441 117.055 115.700 -0.143 0.000 2.269 70 S HA 0.336 4.805 4.470 -0.001 0.000 0.194 70 S C -2.135 172.476 174.600 0.019 0.000 1.547 70 S CA -1.326 56.862 58.200 -0.020 0.000 1.186 70 S CB 1.566 64.818 63.200 0.085 0.000 1.069 70 S HN 0.057 nan 8.310 nan 0.000 0.473 71 P HA -0.180 nan 4.420 nan 0.000 0.219 71 P C 1.111 178.443 177.300 0.054 0.000 1.146 71 P CA 1.190 64.302 63.100 0.021 0.000 0.808 71 P CB 0.085 31.791 31.700 0.009 0.000 0.779 72 E N 0.167 120.411 120.200 0.073 0.000 2.533 72 E HA -0.028 4.321 4.350 -0.001 0.000 0.201 72 E C -0.208 176.477 176.600 0.142 0.000 1.097 72 E CA 0.496 56.956 56.400 0.100 0.000 0.887 72 E CB -1.225 28.527 29.700 0.086 0.000 0.855 72 E HN 0.102 nan 8.360 nan 0.000 0.540 73 T N 2.649 117.273 114.554 0.116 0.000 2.753 73 T HA 0.186 4.536 4.350 -0.001 0.000 0.297 73 T C -0.352 174.369 174.700 0.035 0.000 0.981 73 T CA -0.585 61.557 62.100 0.071 0.000 0.956 73 T CB 1.229 70.130 68.868 0.055 0.000 0.936 73 T HN -0.016 nan 8.240 nan 0.000 0.463 74 E N 2.746 122.952 120.200 0.010 0.000 2.223 74 E HA 0.248 4.598 4.350 -0.001 0.000 0.282 74 E C -0.472 176.130 176.600 0.005 0.000 1.046 74 E CA -0.253 56.142 56.400 -0.007 0.000 0.857 74 E CB 1.280 30.922 29.700 -0.096 0.000 1.055 74 E HN 0.296 nan 8.360 nan 0.000 0.409 75 V N 5.461 125.399 119.914 0.040 0.000 2.347 75 V HA 0.251 4.371 4.120 -0.001 0.000 0.280 75 V C -0.034 176.107 176.094 0.078 0.000 1.021 75 V CA -0.741 61.582 62.300 0.038 0.000 0.847 75 V CB 0.970 32.814 31.823 0.035 0.000 0.990 75 V HN 0.428 nan 8.190 nan 0.000 0.444 76 I N 5.831 126.437 120.570 0.059 0.000 2.306 76 I HA 0.273 4.442 4.170 -0.001 0.000 0.288 76 I C 0.190 176.314 176.117 0.013 0.000 1.036 76 I CA -0.091 61.257 61.300 0.080 0.000 1.221 76 I CB 1.486 39.537 38.000 0.084 0.000 1.385 76 I HN 0.268 nan 8.210 nan 0.000 0.472 77 V N 7.776 127.684 119.914 -0.011 0.000 2.508 77 V HA 0.255 4.375 4.120 -0.001 0.000 0.281 77 V C 0.365 176.276 176.094 -0.304 0.000 1.041 77 V CA -0.009 62.195 62.300 -0.161 0.000 1.016 77 V CB 0.586 32.269 31.823 -0.234 0.000 0.984 77 V HN 0.440 nan 8.190 nan 0.000 0.478 78 I N 4.720 125.154 120.570 -0.227 0.000 2.436 78 I HA 0.545 4.715 4.170 -0.001 0.000 0.289 78 I C -0.097 175.892 176.117 -0.214 0.000 1.010 78 I CA -0.047 61.138 61.300 -0.192 0.000 1.098 78 I CB 2.065 40.064 38.000 -0.001 0.000 1.266 78 I HN 0.610 nan 8.210 nan 0.000 0.434 79 T N 2.771 117.157 114.554 -0.279 0.000 2.853 79 T HA 0.521 4.871 4.350 -0.001 0.000 0.311 79 T C 0.367 174.954 174.700 -0.188 0.000 1.307 79 T CA -0.255 61.721 62.100 -0.207 0.000 1.019 79 T CB 1.779 70.515 68.868 -0.220 0.000 1.264 79 T HN 0.742 nan 8.240 nan 0.000 0.497 80 G N 0.656 109.322 108.800 -0.223 0.000 3.192 80 G HA2 0.164 4.123 3.960 -0.001 0.000 0.239 80 G HA3 0.164 4.123 3.960 -0.001 0.000 0.239 80 G C 0.290 174.957 174.900 -0.388 0.000 1.084 80 G CA -0.090 44.818 45.100 -0.321 0.000 0.784 80 G HN 0.726 nan 8.290 nan 0.000 0.540 81 H N 0.572 119.631 119.070 -0.019 0.000 2.412 81 H HA 0.394 4.950 4.556 -0.001 0.000 0.239 81 H C 0.478 175.841 175.328 0.059 0.000 1.388 81 H CA -0.346 55.709 56.048 0.013 0.000 1.148 81 H CB 0.647 30.414 29.762 0.008 0.000 1.637 81 H HN 0.220 nan 8.280 nan 0.000 0.542 82 G N 0.459 109.355 108.800 0.160 0.000 2.441 82 G HA2 0.517 4.477 3.960 -0.001 0.000 0.334 82 G HA3 0.517 4.477 3.960 -0.001 0.000 0.334 82 G C -0.280 174.729 174.900 0.182 0.000 1.161 82 G CA -0.578 44.680 45.100 0.264 0.000 0.935 82 G HN 0.260 nan 8.290 nan 0.000 0.488 83 T N -1.477 113.169 114.554 0.152 0.000 2.900 83 T HA 0.398 4.747 4.350 -0.001 0.000 0.303 83 T C 1.280 175.964 174.700 -0.026 0.000 1.142 83 T CA -0.741 61.392 62.100 0.055 0.000 1.007 83 T CB 1.447 70.341 68.868 0.043 0.000 1.156 83 T HN 0.266 nan 8.240 nan 0.000 0.490 84 I N 0.919 121.463 120.570 -0.044 0.000 2.151 84 I HA -0.209 3.961 4.170 -0.001 0.000 0.243 84 I C 2.769 178.814 176.117 -0.121 0.000 1.080 84 I CA 1.694 62.936 61.300 -0.097 0.000 1.339 84 I CB -0.352 37.609 38.000 -0.063 0.000 1.039 84 I HN 0.808 nan 8.210 nan 0.000 0.409 85 K N 0.852 121.209 120.400 -0.071 0.000 1.978 85 K HA -0.206 4.114 4.320 -0.001 0.000 0.214 85 K C 2.085 178.631 176.600 -0.089 0.000 1.049 85 K CA 2.434 58.682 56.287 -0.064 0.000 0.939 85 K CB -0.245 32.238 32.500 -0.029 0.000 0.721 85 K HN 0.184 nan 8.250 nan 0.000 0.441 86 T N 0.721 115.243 114.554 -0.054 0.000 2.760 86 T HA -0.210 4.140 4.350 -0.001 0.000 0.269 86 T C 1.769 176.350 174.700 -0.197 0.000 1.047 86 T CA 1.454 63.540 62.100 -0.024 0.000 1.139 86 T CB -0.334 68.592 68.868 0.097 0.000 0.855 86 T HN 0.468 nan 8.240 nan 0.000 0.471 87 A N 0.662 123.176 122.820 -0.510 0.000 1.897 87 A HA 0.054 4.374 4.320 -0.001 0.000 0.215 87 A C 2.577 179.787 177.584 -0.623 0.000 1.181 87 A CA 0.934 52.205 52.037 -1.276 0.000 0.620 87 A CB -0.749 17.430 19.000 -1.367 0.000 0.821 87 A HN 0.359 nan 8.150 nan 0.000 0.443 88 V N 0.306 120.016 119.914 -0.341 0.000 2.343 88 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 88 V C 2.522 178.536 176.094 -0.132 0.000 1.051 88 V CA 2.313 64.494 62.300 -0.198 0.000 1.036 88 V CB -0.733 31.012 31.823 -0.131 0.000 0.654 88 V HN 0.779 nan 8.190 nan 0.000 0.451 89 E N 0.327 120.465 120.200 -0.103 0.000 2.085 89 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 89 E C 2.243 178.833 176.600 -0.018 0.000 0.994 89 E CA 1.424 57.799 56.400 -0.041 0.000 0.801 89 E CB -0.216 29.477 29.700 -0.013 0.000 0.743 89 E HN 0.564 nan 8.360 nan 0.000 0.453 90 A N 1.183 123.989 122.820 -0.024 0.000 1.865 90 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 90 A C 2.196 179.803 177.584 0.038 0.000 1.191 90 A CA 1.944 54.024 52.037 0.072 0.000 0.623 90 A CB -0.483 18.656 19.000 0.233 0.000 0.826 90 A HN 0.287 nan 8.150 nan 0.000 0.444 91 M N -0.205 119.373 119.600 -0.037 0.000 2.080 91 M HA -0.147 4.333 4.480 -0.001 0.000 0.260 91 M C 1.942 178.231 176.300 -0.019 0.000 1.068 91 M CA 1.719 56.998 55.300 -0.035 0.000 1.109 91 M CB -1.330 31.219 32.600 -0.086 0.000 1.342 91 M HN 0.408 nan 8.290 nan 0.000 0.405 92 K N -0.219 120.166 120.400 -0.025 0.000 2.211 92 K HA -0.103 4.217 4.320 -0.001 0.000 0.204 92 K C 1.791 178.395 176.600 0.007 0.000 1.047 92 K CA 1.192 57.472 56.287 -0.011 0.000 0.935 92 K CB -0.219 32.272 32.500 -0.015 0.000 0.728 92 K HN 0.386 nan 8.250 nan 0.000 0.452 93 M N -0.575 119.036 119.600 0.018 0.000 2.561 93 M HA 0.074 4.553 4.480 -0.001 0.000 0.238 93 M C 0.441 176.762 176.300 0.035 0.000 1.131 93 M CA 0.470 55.789 55.300 0.032 0.000 1.046 93 M CB 0.783 33.411 32.600 0.048 0.000 1.532 93 M HN 0.312 nan 8.290 nan 0.000 0.497 94 G N 1.488 110.306 108.800 0.030 0.000 2.392 94 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.215 94 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.215 94 G C -0.339 174.590 174.900 0.048 0.000 1.097 94 G CA -0.106 45.014 45.100 0.033 0.000 0.840 94 G HN 0.613 nan 8.290 nan 0.000 0.492 95 A N 0.156 123.010 122.820 0.055 0.000 2.267 95 A HA 0.707 5.026 4.320 -0.001 0.000 0.315 95 A C 0.742 178.378 177.584 0.088 0.000 1.297 95 A CA 0.224 52.316 52.037 0.091 0.000 0.865 95 A CB 0.666 19.743 19.000 0.128 0.000 1.165 95 A HN 1.229 nan 8.150 nan 0.000 0.513 96 Y N 2.384 122.662 120.300 -0.036 0.000 2.038 96 Y HA -0.258 4.292 4.550 -0.000 0.000 0.266 96 Y C 0.854 176.742 175.900 -0.021 0.000 1.220 96 Y CA 2.967 61.020 58.100 -0.079 0.000 1.107 96 Y CB 0.222 38.638 38.460 -0.074 0.000 0.932 96 Y HN 0.694 nan 8.280 nan 0.000 0.500 97 D N -3.363 117.056 120.400 0.031 0.000 2.744 97 D HA 0.203 4.843 4.640 -0.001 0.000 0.304 97 D C -1.944 174.463 176.300 0.177 0.000 1.179 97 D CA -0.627 53.365 54.000 -0.013 0.000 1.024 97 D CB 1.402 42.185 40.800 -0.029 0.000 1.453 97 D HN -0.101 nan 8.370 nan 0.000 0.529 98 F N 1.947 121.880 119.950 -0.028 0.000 3.034 98 F HA 0.401 4.928 4.527 -0.001 0.000 0.371 98 F C -1.215 174.583 175.800 -0.003 0.000 1.233 98 F CA -0.558 57.438 58.000 -0.006 0.000 1.134 98 F CB 0.622 39.613 39.000 -0.015 0.000 1.495 98 F HN 0.139 nan 8.300 nan 0.000 0.563 99 L N 4.058 125.277 121.223 -0.006 0.000 2.350 99 L HA 0.480 4.820 4.340 -0.001 0.000 0.275 99 L C 0.278 177.096 176.870 -0.088 0.000 1.099 99 L CA -0.494 54.340 54.840 -0.011 0.000 0.808 99 L CB 1.656 43.714 42.059 -0.003 0.000 1.149 99 L HN 0.602 nan 8.230 nan 0.000 0.442 100 T N -0.325 114.216 114.554 -0.022 0.000 2.758 100 T HA 0.377 4.726 4.350 -0.001 0.000 0.285 100 T C -0.275 174.369 174.700 -0.092 0.000 0.981 100 T CA -1.084 60.989 62.100 -0.045 0.000 0.965 100 T CB 0.978 69.859 68.868 0.023 0.000 0.927 100 T HN 0.368 nan 8.240 nan 0.000 0.448 101 K N 4.391 124.702 120.400 -0.150 0.000 2.412 101 K HA 0.282 4.602 4.320 -0.001 0.000 0.281 101 K C -1.716 174.782 176.600 -0.170 0.000 1.027 101 K CA -1.222 54.939 56.287 -0.211 0.000 0.989 101 K CB 0.316 32.645 32.500 -0.286 0.000 0.935 101 K HN 0.576 nan 8.250 nan 0.000 0.475 102 P HA 0.093 nan 4.420 nan 0.000 0.278 102 P C -0.954 176.262 177.300 -0.140 0.000 1.238 102 P CA -0.535 62.452 63.100 -0.189 0.000 0.794 102 P CB 0.988 32.597 31.700 -0.152 0.000 0.955 103 C N 4.937 124.146 119.300 -0.151 0.000 2.505 103 C HA 0.439 4.899 4.460 -0.001 0.000 0.342 103 C C 0.412 175.374 174.990 -0.046 0.000 1.121 103 C CA -0.752 58.222 59.018 -0.072 0.000 1.306 103 C CB -0.204 27.514 27.740 -0.037 0.000 1.897 103 C HN 0.655 nan 8.230 nan 0.000 0.446 104 M N 5.595 125.172 119.600 -0.039 0.000 2.246 104 M HA 0.026 4.506 4.480 -0.001 0.000 0.327 104 M C 1.124 177.397 176.300 -0.045 0.000 1.090 104 M CA 0.158 55.431 55.300 -0.045 0.000 1.087 104 M CB 0.375 32.954 32.600 -0.034 0.000 1.587 104 M HN 0.611 nan 8.290 nan 0.000 0.444 105 L N 2.274 123.415 121.223 -0.137 0.000 1.955 105 L HA -0.202 4.138 4.340 -0.001 0.000 0.213 105 L C 2.147 178.964 176.870 -0.088 0.000 1.072 105 L CA 2.162 56.837 54.840 -0.275 0.000 0.755 105 L CB -1.455 40.053 42.059 -0.920 0.000 0.888 105 L HN 0.733 nan 8.230 nan 0.000 0.432 106 E N -0.270 119.905 120.200 -0.042 0.000 2.136 106 E HA -0.316 4.034 4.350 -0.001 0.000 0.202 106 E C 2.061 178.720 176.600 0.099 0.000 1.019 106 E CA 1.815 58.284 56.400 0.115 0.000 0.819 106 E CB -0.141 29.609 29.700 0.083 0.000 0.739 106 E HN 0.532 nan 8.360 nan 0.000 0.458 107 E N 0.388 120.622 120.200 0.057 0.000 2.028 107 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 107 E C 2.118 178.768 176.600 0.082 0.000 0.988 107 E CA 0.811 57.249 56.400 0.063 0.000 0.799 107 E CB 0.088 29.813 29.700 0.042 0.000 0.755 107 E HN 0.145 nan 8.360 nan 0.000 0.447 108 I N 1.643 122.262 120.570 0.081 0.000 2.236 108 I HA -0.305 3.864 4.170 -0.001 0.000 0.249 108 I C 2.441 178.627 176.117 0.115 0.000 1.102 108 I CA 1.609 62.968 61.300 0.098 0.000 1.365 108 I CB -1.274 36.789 38.000 0.104 0.000 1.051 108 I HN 0.371 nan 8.210 nan 0.000 0.420 109 E N 1.176 121.468 120.200 0.153 0.000 2.017 109 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 109 E C 2.329 178.988 176.600 0.099 0.000 0.997 109 E CA 1.216 57.705 56.400 0.149 0.000 0.804 109 E CB -0.118 29.705 29.700 0.205 0.000 0.757 109 E HN 0.280 nan 8.360 nan 0.000 0.448 110 L N 1.258 122.541 121.223 0.099 0.000 1.963 110 L HA -0.243 4.096 4.340 -0.001 0.000 0.220 110 L C 2.391 179.321 176.870 0.101 0.000 1.076 110 L CA 2.843 57.736 54.840 0.088 0.000 0.772 110 L CB -1.195 40.915 42.059 0.085 0.000 0.892 110 L HN 0.183 nan 8.230 nan 0.000 0.435 111 T N 0.099 114.726 114.554 0.121 0.000 2.760 111 T HA -0.222 4.127 4.350 -0.001 0.000 0.269 111 T C 1.969 176.750 174.700 0.136 0.000 1.047 111 T CA 2.058 64.263 62.100 0.174 0.000 1.139 111 T CB -0.477 68.487 68.868 0.161 0.000 0.855 111 T HN 0.391 nan 8.240 nan 0.000 0.471 112 I N 1.066 121.681 120.570 0.076 0.000 2.286 112 I HA -0.138 4.031 4.170 -0.001 0.000 0.245 112 I C 2.493 178.597 176.117 -0.022 0.000 1.104 112 I CA 0.865 62.176 61.300 0.020 0.000 1.397 112 I CB -0.301 37.715 38.000 0.027 0.000 1.072 112 I HN 0.215 nan 8.210 nan 0.000 0.417 113 N N 1.238 119.943 118.700 0.009 0.000 2.084 113 N HA -0.169 4.570 4.740 -0.001 0.000 0.190 113 N C 1.777 177.274 175.510 -0.022 0.000 1.030 113 N CA 1.299 54.347 53.050 -0.003 0.000 0.849 113 N CB -0.217 38.283 38.487 0.021 0.000 1.012 113 N HN 0.364 nan 8.380 nan 0.000 0.423 114 K N 1.138 121.551 120.400 0.023 0.000 2.032 114 K HA -0.066 4.253 4.320 -0.001 0.000 0.209 114 K C 2.171 178.624 176.600 -0.246 0.000 1.048 114 K CA 1.301 57.622 56.287 0.057 0.000 0.927 114 K CB -0.202 32.465 32.500 0.279 0.000 0.712 114 K HN 0.125 nan 8.250 nan 0.000 0.441 115 A N 1.585 124.079 122.820 -0.543 0.000 1.917 115 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 115 A C 2.126 179.434 177.584 -0.460 0.000 1.182 115 A CA 1.510 52.907 52.037 -1.065 0.000 0.633 115 A CB -0.647 18.004 19.000 -0.581 0.000 0.819 115 A HN 0.215 nan 8.150 nan 0.000 0.448 116 I N -1.174 119.268 120.570 -0.214 0.000 2.252 116 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 116 I C 2.567 178.649 176.117 -0.059 0.000 1.102 116 I CA 1.693 62.933 61.300 -0.100 0.000 1.385 116 I CB -0.340 37.629 38.000 -0.052 0.000 1.064 116 I HN 0.395 nan 8.210 nan 0.000 0.414 117 E N 0.728 120.901 120.200 -0.045 0.000 2.049 117 E HA -0.315 4.035 4.350 -0.001 0.000 0.198 117 E C 2.229 178.835 176.600 0.010 0.000 1.007 117 E CA 1.768 58.166 56.400 -0.005 0.000 0.809 117 E CB -0.322 29.393 29.700 0.025 0.000 0.749 117 E HN 0.391 nan 8.360 nan 0.000 0.450 118 H N 0.262 119.289 119.070 -0.072 0.000 2.265 118 H HA -0.124 4.432 4.556 -0.001 0.000 0.295 118 H C 2.160 177.472 175.328 -0.026 0.000 1.084 118 H CA 2.045 58.084 56.048 -0.016 0.000 1.261 118 H CB -0.113 29.657 29.762 0.014 0.000 1.360 118 H HN 0.033 nan 8.280 nan 0.000 0.487 119 R N 1.729 122.305 120.500 0.126 0.000 2.211 119 R HA -0.136 4.204 4.340 -0.001 0.000 0.240 119 R C 2.186 178.509 176.300 0.039 0.000 1.144 119 R CA 1.559 57.711 56.100 0.087 0.000 0.992 119 R CB -0.302 30.014 30.300 0.027 0.000 0.869 119 R HN 0.450 nan 8.270 nan 0.000 0.462 120 K N -0.189 120.215 120.400 0.007 0.000 2.121 120 K HA 0.038 4.358 4.320 -0.001 0.000 0.203 120 K C 2.321 178.903 176.600 -0.030 0.000 1.041 120 K CA 0.284 56.566 56.287 -0.009 0.000 0.969 120 K CB -0.057 32.437 32.500 -0.010 0.000 0.799 120 K HN 0.079 nan 8.250 nan 0.000 0.456 121 L N 1.337 122.524 121.223 -0.061 0.000 1.971 121 L HA -0.251 4.088 4.340 -0.001 0.000 0.215 121 L C 2.569 179.392 176.870 -0.078 0.000 1.072 121 L CA 1.327 56.119 54.840 -0.081 0.000 0.758 121 L CB -0.662 41.317 42.059 -0.133 0.000 0.889 121 L HN 0.212 nan 8.230 nan 0.000 0.433 122 R N 0.335 120.770 120.500 -0.108 0.000 2.174 122 R HA -0.184 4.155 4.340 -0.001 0.000 0.253 122 R C 2.087 178.374 176.300 -0.021 0.000 1.165 122 R CA 1.223 57.289 56.100 -0.056 0.000 0.984 122 R CB -0.754 29.543 30.300 -0.005 0.000 0.873 122 R HN 0.433 nan 8.270 nan 0.000 0.456 123 K N 1.100 121.491 120.400 -0.015 0.000 1.973 123 K HA -0.094 4.226 4.320 -0.001 0.000 0.210 123 K C 2.065 178.657 176.600 -0.015 0.000 1.045 123 K CA 1.141 57.423 56.287 -0.009 0.000 0.937 123 K CB -0.311 32.186 32.500 -0.006 0.000 0.721 123 K HN 0.340 nan 8.250 nan 0.000 0.438 124 E N 1.029 121.218 120.200 -0.019 0.000 2.065 124 E HA -0.219 4.130 4.350 -0.001 0.000 0.201 124 E C 1.847 178.437 176.600 -0.018 0.000 1.016 124 E CA 1.299 57.688 56.400 -0.018 0.000 0.818 124 E CB -0.207 29.480 29.700 -0.020 0.000 0.749 124 E HN 0.293 nan 8.360 nan 0.000 0.453 125 N N 0.819 119.506 118.700 -0.022 0.000 2.149 125 N HA -0.183 4.557 4.740 -0.001 0.000 0.188 125 N C 1.644 177.146 175.510 -0.013 0.000 1.019 125 N CA 1.105 54.144 53.050 -0.019 0.000 0.857 125 N CB -0.184 38.288 38.487 -0.025 0.000 0.997 125 N HN 0.324 nan 8.380 nan 0.000 0.426 126 E N 0.340 120.533 120.200 -0.012 0.000 2.204 126 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 126 E C 1.827 178.422 176.600 -0.009 0.000 0.989 126 E CA 0.318 56.713 56.400 -0.008 0.000 0.824 126 E CB 0.014 29.711 29.700 -0.005 0.000 0.756 126 E HN 0.136 nan 8.360 nan 0.000 0.477 127 L N 0.658 121.875 121.223 -0.010 0.000 2.072 127 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 127 L C 1.919 178.784 176.870 -0.009 0.000 1.079 127 L CA 1.191 56.025 54.840 -0.010 0.000 0.752 127 L CB -0.204 41.849 42.059 -0.011 0.000 0.906 127 L HN 0.126 nan 8.230 nan 0.000 0.436 128 L N -0.063 121.155 121.223 -0.009 0.000 1.961 128 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 128 L C 2.718 179.584 176.870 -0.007 0.000 1.072 128 L CA 2.104 56.940 54.840 -0.008 0.000 0.749 128 L CB -1.289 40.765 42.059 -0.009 0.000 0.889 128 L HN 0.406 nan 8.230 nan 0.000 0.432 129 R N -0.018 120.478 120.500 -0.007 0.000 2.294 129 R HA -0.211 4.128 4.340 -0.001 0.000 0.250 129 R C 2.211 178.508 176.300 -0.005 0.000 1.181 129 R CA 1.415 57.512 56.100 -0.005 0.000 1.016 129 R CB -0.030 30.268 30.300 -0.004 0.000 0.869 129 R HN 0.352 nan 8.270 nan 0.000 0.476 130 R N -0.553 119.944 120.500 -0.006 0.000 2.075 130 R HA 0.047 4.387 4.340 -0.001 0.000 0.220 130 R C 2.085 178.381 176.300 -0.006 0.000 1.118 130 R CA 0.837 56.933 56.100 -0.006 0.000 0.986 130 R CB -0.118 30.177 30.300 -0.007 0.000 0.884 130 R HN 0.199 nan 8.270 nan 0.000 0.439 131 E N 1.706 121.902 120.200 -0.006 0.000 2.038 131 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 131 E C 1.349 177.946 176.600 -0.005 0.000 1.000 131 E CA 1.404 57.800 56.400 -0.006 0.000 0.803 131 E CB -0.049 29.647 29.700 -0.006 0.000 0.750 131 E HN 0.326 nan 8.360 nan 0.000 0.448 132 K N 0.692 121.089 120.400 -0.005 0.000 2.174 132 K HA -0.086 4.234 4.320 -0.001 0.000 0.186 132 K C 1.601 178.199 176.600 -0.004 0.000 1.082 132 K CA 0.501 56.786 56.287 -0.004 0.000 1.067 132 K CB -0.400 32.098 32.500 -0.004 0.000 1.449 132 K HN -0.034 nan 8.250 nan 0.000 0.474 133 D N 0.451 120.849 120.400 -0.003 0.000 6.235 133 D HA -0.343 4.297 4.640 -0.001 0.000 0.293 133 D C 1.844 178.142 176.300 -0.003 0.000 1.817 133 D CA 2.689 56.687 54.000 -0.003 0.000 0.850 133 D CB -0.826 39.972 40.800 -0.003 0.000 0.721 133 D HN 0.349 nan 8.370 nan 0.000 0.899 134 L N 0.504 121.725 121.223 -0.004 0.000 2.350 134 L HA 0.350 4.690 4.340 -0.001 0.000 0.209 134 L C 2.612 179.480 176.870 -0.004 0.000 1.215 134 L CA 1.943 56.781 54.840 -0.004 0.000 2.667 134 L CB -1.737 40.319 42.059 -0.005 0.000 2.466 134 L HN 0.344 nan 8.230 nan 0.000 1.095 135 K N -0.185 120.212 120.400 -0.004 0.000 2.607 135 K HA -0.232 4.088 4.320 -0.001 0.000 0.175 135 K C 1.608 178.206 176.600 -0.004 0.000 0.668 135 K CA 3.208 59.492 56.287 -0.004 0.000 0.843 135 K CB -2.170 30.327 32.500 -0.005 0.000 0.259 135 K HN 2.326 nan 8.250 nan 0.000 1.064 136 E N 0.937 121.135 120.200 -0.004 0.000 2.950 136 E HA 0.413 4.762 4.350 -0.001 0.000 0.312 136 E C 1.040 177.638 176.600 -0.003 0.000 1.258 136 E CA 1.429 57.827 56.400 -0.003 0.000 1.363 136 E CB -1.680 28.018 29.700 -0.003 0.000 1.109 136 E HN 1.304 nan 8.360 nan 0.000 0.484 137 K N -1.329 119.069 120.400 -0.003 0.000 2.504 137 K HA 0.584 4.903 4.320 -0.001 0.000 0.189 137 K C 0.986 177.585 176.600 -0.002 0.000 1.803 137 K CA 0.425 56.710 56.287 -0.003 0.000 1.040 137 K CB -0.937 31.561 32.500 -0.003 0.000 1.587 137 K HN 1.413 nan 8.250 nan 0.000 0.584 138 L N 1.224 122.446 121.223 -0.003 0.000 2.395 138 L HA 0.789 5.129 4.340 -0.001 0.000 0.268 138 L C 1.669 178.537 176.870 -0.002 0.000 1.223 138 L CA 0.415 55.253 54.840 -0.003 0.000 1.093 138 L CB -1.155 40.902 42.059 -0.003 0.000 1.349 138 L HN 1.745 nan 8.230 nan 0.000 0.427 139 A N 1.243 124.062 122.820 -0.002 0.000 2.901 139 A HA 0.026 4.346 4.320 -0.001 0.000 0.283 139 A C 1.274 178.857 177.584 -0.002 0.000 1.298 139 A CA 1.964 54.000 52.037 -0.002 0.000 1.013 139 A CB -1.722 17.277 19.000 -0.002 0.000 0.926 139 A HN 2.760 nan 8.150 nan 0.000 0.628 140 A N 0.000 122.819 122.820 -0.002 0.000 2.254 140 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 140 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 140 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486