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 2wsh_1_D DATA FIRST_RESID -2 DATA SEQUENCE HHXXKEIATE YSFIKYTELE LDDNGSIKQL SIPNKYNVIY AIAINDELVY DATA SEQUENCE IGKTKNLRKR INYYRTAINR KDKTSDSTKS ALIHSALKEG SKVEFYARQC DATA SEQUENCE FNLSXTNELG TXTIATIDLE APLFIKLFNP PWNI 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.213 175.328 -0.191 0.000 0.993 -2 H CA 0.000 55.931 56.048 -0.195 0.000 1.023 -2 H CB 0.000 29.639 29.762 -0.205 0.000 1.292 3 E N 1.924 122.161 120.200 0.061 0.000 2.028 3 E HA 0.008 4.354 4.350 -0.008 0.000 0.191 3 E C 2.065 178.708 176.600 0.072 0.000 0.988 3 E CA 1.291 57.741 56.400 0.083 0.000 0.799 3 E CB -0.124 29.643 29.700 0.111 0.000 0.755 3 E HN 0.172 nan 8.360 nan 0.000 0.447 4 I N 1.670 122.244 120.570 0.006 0.000 2.151 4 I HA -0.319 3.847 4.170 -0.008 0.000 0.243 4 I C 2.684 178.916 176.117 0.192 0.000 1.080 4 I CA 1.116 62.467 61.300 0.084 0.000 1.339 4 I CB -0.457 37.351 38.000 -0.319 0.000 1.039 4 I HN 0.088 nan 8.210 nan 0.000 0.409 5 A N 0.298 123.113 122.820 -0.009 0.000 1.883 5 A HA -0.246 4.069 4.320 -0.008 0.000 0.217 5 A C 2.392 180.127 177.584 0.251 0.000 1.186 5 A CA 2.687 54.814 52.037 0.149 0.000 0.624 5 A CB -1.161 17.857 19.000 0.031 0.000 0.822 5 A HN 0.400 nan 8.150 nan 0.000 0.444 6 T N -0.261 114.387 114.554 0.156 0.000 2.708 6 T HA -0.087 4.259 4.350 -0.008 0.000 0.266 6 T C 1.712 176.473 174.700 0.102 0.000 1.037 6 T CA 1.502 63.676 62.100 0.124 0.000 1.146 6 T CB -0.200 68.718 68.868 0.083 0.000 0.865 6 T HN 0.449 nan 8.240 nan 0.000 0.435 7 E N 0.047 120.295 120.200 0.081 0.000 2.435 7 E HA 0.044 4.390 4.350 -0.008 0.000 0.195 7 E C 0.413 176.863 176.600 -0.249 0.000 1.029 7 E CA 0.645 56.986 56.400 -0.099 0.000 0.865 7 E CB 0.079 29.672 29.700 -0.179 0.000 0.833 7 E HN 0.650 nan 8.360 nan 0.000 0.510 8 Y N -0.503 119.966 120.300 0.282 0.000 2.641 8 Y HA 0.177 4.721 4.550 -0.009 0.000 0.248 8 Y C 0.472 176.475 175.900 0.173 0.000 1.170 8 Y CA -0.333 57.969 58.100 0.337 0.000 1.201 8 Y CB 0.593 39.455 38.460 0.670 0.000 1.232 8 Y HN -0.211 nan 8.280 nan 0.000 0.537 9 S N 0.351 116.198 115.700 0.246 0.000 3.641 9 S HA -0.236 4.229 4.470 -0.008 0.000 0.346 9 S C -0.278 174.371 174.600 0.080 0.000 1.074 9 S CA 0.230 58.512 58.200 0.137 0.000 1.026 9 S CB -2.079 61.163 63.200 0.071 0.000 0.908 9 S HN 0.359 nan 8.310 nan 0.000 0.479 10 F N 0.861 120.922 119.950 0.185 0.000 2.427 10 F HA 0.512 5.034 4.527 -0.009 0.000 0.352 10 F C 0.910 176.876 175.800 0.276 0.000 1.100 10 F CA -0.326 57.793 58.000 0.199 0.000 1.191 10 F CB 0.619 39.696 39.000 0.128 0.000 1.128 10 F HN 0.131 nan 8.300 nan 0.000 0.533 11 I N 3.694 124.507 120.570 0.406 0.000 2.406 11 I HA 0.204 4.369 4.170 -0.008 0.000 0.290 11 I C -0.081 176.146 176.117 0.182 0.000 0.999 11 I CA -1.094 60.377 61.300 0.284 0.000 1.124 11 I CB 1.690 39.794 38.000 0.173 0.000 1.289 11 I HN 0.485 nan 8.210 nan 0.000 0.441 12 K N 4.661 125.013 120.400 -0.081 0.000 2.491 12 K HA -0.116 4.200 4.320 -0.008 0.000 0.279 12 K C -0.069 176.445 176.600 -0.143 0.000 1.026 12 K CA 0.584 56.531 56.287 -0.567 0.000 1.070 12 K CB 0.510 32.656 32.500 -0.590 0.000 0.887 12 K HN 0.560 nan 8.250 nan 0.000 0.481 13 Y N 3.060 123.238 120.300 -0.204 0.000 2.422 13 Y HA 0.135 4.680 4.550 -0.007 0.000 0.291 13 Y C 0.542 176.399 175.900 -0.071 0.000 1.144 13 Y CA 0.763 58.822 58.100 -0.068 0.000 1.208 13 Y CB 0.796 39.266 38.460 0.015 0.000 1.195 13 Y HN 0.639 nan 8.280 nan 0.000 0.535 14 T N -0.148 114.364 114.554 -0.070 0.000 2.830 14 T HA 0.226 4.571 4.350 -0.008 0.000 0.322 14 T C -2.023 172.670 174.700 -0.011 0.000 1.501 14 T CA -0.815 61.202 62.100 -0.138 0.000 1.036 14 T CB 1.505 70.248 68.868 -0.208 0.000 1.379 14 T HN 0.214 nan 8.240 nan 0.000 0.493 15 E N 2.632 122.812 120.200 -0.034 0.000 2.179 15 E HA 0.608 4.953 4.350 -0.008 0.000 0.275 15 E C -0.683 175.927 176.600 0.017 0.000 0.945 15 E CA -0.672 55.734 56.400 0.011 0.000 0.792 15 E CB 0.979 30.669 29.700 -0.017 0.000 1.125 15 E HN 0.522 nan 8.360 nan 0.000 0.397 16 L N 3.209 124.465 121.223 0.055 0.000 2.399 16 L HA 0.477 4.813 4.340 -0.008 0.000 0.265 16 L C 0.035 176.903 176.870 -0.003 0.000 1.089 16 L CA -0.278 54.578 54.840 0.026 0.000 0.802 16 L CB 1.059 43.156 42.059 0.063 0.000 1.180 16 L HN 0.684 nan 8.230 nan 0.000 0.454 17 E N 1.467 121.654 120.200 -0.023 0.000 2.401 17 E HA 0.408 4.753 4.350 -0.008 0.000 0.280 17 E C -1.684 174.899 176.600 -0.028 0.000 1.039 17 E CA -0.941 55.444 56.400 -0.024 0.000 0.814 17 E CB 1.518 31.208 29.700 -0.016 0.000 1.275 17 E HN 0.324 nan 8.360 nan 0.000 0.448 18 L N 2.006 123.217 121.223 -0.020 0.000 2.350 18 L HA 0.310 4.646 4.340 -0.008 0.000 0.275 18 L C 0.190 177.060 176.870 0.000 0.000 1.099 18 L CA -0.669 54.167 54.840 -0.007 0.000 0.808 18 L CB 0.311 42.374 42.059 0.007 0.000 1.149 18 L HN 0.683 nan 8.230 nan 0.000 0.442 19 D N 0.187 120.591 120.400 0.007 0.000 2.451 19 D HA 0.034 4.669 4.640 -0.008 0.000 0.259 19 D C 0.364 176.670 176.300 0.010 0.000 1.201 19 D CA -0.571 53.433 54.000 0.006 0.000 1.028 19 D CB 0.606 41.409 40.800 0.005 0.000 1.095 19 D HN 0.354 nan 8.370 nan 0.000 0.539 20 D N -0.927 119.477 120.400 0.007 0.000 2.309 20 D HA -0.111 4.525 4.640 -0.008 0.000 0.212 20 D C 0.699 177.005 176.300 0.010 0.000 0.968 20 D CA 0.683 54.688 54.000 0.007 0.000 0.882 20 D CB -0.179 40.623 40.800 0.004 0.000 0.918 20 D HN 0.335 nan 8.370 nan 0.000 0.503 21 N N -0.141 118.566 118.700 0.012 0.000 2.336 21 N HA 0.075 4.810 4.740 -0.008 0.000 0.189 21 N C 1.255 176.778 175.510 0.023 0.000 1.113 21 N CA 0.734 53.792 53.050 0.013 0.000 0.858 21 N CB 0.961 39.454 38.487 0.010 0.000 0.970 21 N HN 0.211 nan 8.380 nan 0.000 0.471 22 G N 0.703 109.522 108.800 0.032 0.000 2.132 22 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.228 22 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.228 22 G C -0.081 174.877 174.900 0.095 0.000 1.000 22 G CA 0.468 45.601 45.100 0.054 0.000 0.693 22 G HN 0.455 nan 8.290 nan 0.000 0.515 23 S N -0.744 115.003 115.700 0.079 0.000 2.648 23 S HA 0.815 5.280 4.470 -0.008 0.000 0.305 23 S C 0.230 174.870 174.600 0.066 0.000 1.094 23 S CA -1.151 57.119 58.200 0.117 0.000 0.983 23 S CB 2.261 65.507 63.200 0.076 0.000 1.101 23 S HN 0.494 nan 8.310 nan 0.000 0.514 24 I N 1.535 122.139 120.570 0.057 0.000 2.529 24 I HA 0.154 4.320 4.170 -0.008 0.000 0.284 24 I C 0.577 176.691 176.117 -0.005 0.000 1.082 24 I CA -0.475 60.816 61.300 -0.016 0.000 1.406 24 I CB 0.459 38.422 38.000 -0.062 0.000 1.405 24 I HN 0.553 nan 8.210 nan 0.000 0.548 25 K N 5.089 125.479 120.400 -0.016 0.000 2.436 25 K HA 0.089 4.404 4.320 -0.008 0.000 0.275 25 K C -0.171 176.414 176.600 -0.025 0.000 0.999 25 K CA -0.323 55.953 56.287 -0.018 0.000 0.980 25 K CB 0.371 32.858 32.500 -0.022 0.000 0.919 25 K HN 0.429 nan 8.250 nan 0.000 0.484 26 Q N 1.294 121.081 119.800 -0.023 0.000 2.492 26 Q HA 0.212 4.547 4.340 -0.008 0.000 0.238 26 Q C -0.347 175.628 176.000 -0.042 0.000 1.045 26 Q CA 0.162 55.948 55.803 -0.029 0.000 0.934 26 Q CB 0.552 29.277 28.738 -0.021 0.000 1.276 26 Q HN 0.357 nan 8.270 nan 0.000 0.521 27 L N -0.032 121.161 121.223 -0.051 0.000 2.334 27 L HA 0.581 4.916 4.340 -0.008 0.000 0.270 27 L C -0.013 176.821 176.870 -0.060 0.000 1.018 27 L CA -0.842 53.954 54.840 -0.072 0.000 0.811 27 L CB 1.570 43.567 42.059 -0.103 0.000 1.271 27 L HN 0.650 nan 8.230 nan 0.000 0.443 28 S N 1.281 116.938 115.700 -0.072 0.000 2.143 28 S HA 0.522 4.988 4.470 -0.008 0.000 0.188 28 S C -0.551 174.006 174.600 -0.072 0.000 1.431 28 S CA -0.647 57.520 58.200 -0.055 0.000 1.253 28 S CB -0.292 62.883 63.200 -0.042 0.000 1.137 28 S HN 0.366 nan 8.310 nan 0.000 0.457 29 I N 1.386 121.903 120.570 -0.089 0.000 2.530 29 I HA 0.540 4.706 4.170 -0.008 0.000 0.297 29 I C -2.438 173.662 176.117 -0.027 0.000 1.011 29 I CA -2.708 58.519 61.300 -0.121 0.000 1.107 29 I CB 0.470 38.273 38.000 -0.328 0.000 1.285 29 I HN 0.164 nan 8.210 nan 0.000 0.436 30 P HA 0.035 nan 4.420 nan 0.000 0.263 30 P C -0.066 177.312 177.300 0.130 0.000 1.175 30 P CA 0.167 63.308 63.100 0.068 0.000 0.761 30 P CB 0.365 32.109 31.700 0.072 0.000 0.794 31 N N 2.696 121.445 118.700 0.081 0.000 2.399 31 N HA 0.146 4.881 4.740 -0.008 0.000 0.250 31 N C -0.301 175.111 175.510 -0.165 0.000 1.272 31 N CA 0.266 53.274 53.050 -0.070 0.000 0.928 31 N CB 0.413 38.760 38.487 -0.233 0.000 1.158 31 N HN 0.251 nan 8.380 nan 0.000 0.463 32 K N 1.180 121.308 120.400 -0.453 0.000 2.426 32 K HA 0.375 4.691 4.320 -0.008 0.000 0.251 32 K C -1.351 174.888 176.600 -0.602 0.000 0.941 32 K CA -0.577 55.492 56.287 -0.363 0.000 0.808 32 K CB 1.677 34.031 32.500 -0.244 0.000 1.265 32 K HN 0.450 nan 8.250 nan 0.000 0.432 33 Y N 0.108 120.402 120.300 -0.010 0.000 2.545 33 Y HA 0.269 4.814 4.550 -0.008 0.000 0.348 33 Y C 0.037 175.949 175.900 0.019 0.000 1.002 33 Y CA -1.202 56.900 58.100 0.003 0.000 1.039 33 Y CB 1.495 39.963 38.460 0.013 0.000 1.271 33 Y HN 0.620 nan 8.280 nan 0.000 0.467 34 N N 0.391 119.193 118.700 0.170 0.000 2.671 34 N HA -0.128 4.608 4.740 -0.008 0.000 0.261 34 N C -1.205 174.359 175.510 0.091 0.000 1.053 34 N CA 0.924 54.042 53.050 0.114 0.000 0.732 34 N CB -1.110 37.444 38.487 0.110 0.000 0.887 34 N HN 0.524 nan 8.380 nan 0.000 0.546 35 V N -2.508 117.458 119.914 0.086 0.000 2.914 35 V HA 0.687 4.802 4.120 -0.008 0.000 0.314 35 V C 0.394 176.556 176.094 0.114 0.000 1.084 35 V CA -1.187 61.161 62.300 0.080 0.000 0.963 35 V CB 2.754 34.611 31.823 0.056 0.000 1.025 35 V HN 0.057 nan 8.190 nan 0.000 0.432 36 I N 4.271 124.879 120.570 0.064 0.000 2.395 36 I HA 0.409 4.574 4.170 -0.008 0.000 0.289 36 I C -0.205 176.018 176.117 0.177 0.000 1.023 36 I CA -0.031 61.294 61.300 0.043 0.000 1.350 36 I CB 0.716 38.684 38.000 -0.053 0.000 1.409 36 I HN 0.971 nan 8.210 nan 0.000 0.507 37 Y N 4.013 124.408 120.300 0.157 0.000 2.468 37 Y HA 0.869 5.416 4.550 -0.005 0.000 0.342 37 Y C -0.505 175.472 175.900 0.128 0.000 1.021 37 Y CA -1.429 56.812 58.100 0.234 0.000 1.079 37 Y CB 1.312 39.946 38.460 0.289 0.000 1.226 37 Y HN 0.567 nan 8.280 nan 0.000 0.460 38 A N 4.354 127.293 122.820 0.199 0.000 2.343 38 A HA 0.742 5.058 4.320 -0.008 0.000 0.316 38 A C -1.108 176.392 177.584 -0.140 0.000 1.104 38 A CA -0.908 51.020 52.037 -0.182 0.000 0.768 38 A CB 0.538 19.166 19.000 -0.621 0.000 1.213 38 A HN 0.806 nan 8.150 nan 0.000 0.456 39 I N 1.926 122.318 120.570 -0.298 0.000 2.359 39 I HA 0.556 4.721 4.170 -0.008 0.000 0.294 39 I C 0.517 176.342 176.117 -0.487 0.000 0.987 39 I CA -0.206 60.767 61.300 -0.545 0.000 1.225 39 I CB 1.795 39.424 38.000 -0.619 0.000 1.366 39 I HN 0.704 nan 8.210 nan 0.000 0.466 40 A N 7.678 130.272 122.820 -0.377 0.000 2.355 40 A HA 0.854 5.170 4.320 -0.008 0.000 0.317 40 A C -0.797 176.629 177.584 -0.263 0.000 1.094 40 A CA -0.484 51.354 52.037 -0.332 0.000 0.764 40 A CB 1.095 19.954 19.000 -0.233 0.000 1.230 40 A HN 0.677 nan 8.150 nan 0.000 0.448 41 I N 2.236 122.643 120.570 -0.271 0.000 2.418 41 I HA 0.269 4.434 4.170 -0.008 0.000 0.287 41 I C -0.353 175.696 176.117 -0.114 0.000 1.008 41 I CA -0.639 60.559 61.300 -0.170 0.000 1.104 41 I CB 1.552 39.448 38.000 -0.173 0.000 1.264 41 I HN 0.731 nan 8.210 nan 0.000 0.438 42 N N 5.220 123.882 118.700 -0.064 0.000 2.714 42 N HA -0.223 4.512 4.740 -0.008 0.000 0.252 42 N C -0.233 175.246 175.510 -0.052 0.000 1.014 42 N CA 1.211 54.239 53.050 -0.037 0.000 0.735 42 N CB -0.895 37.581 38.487 -0.018 0.000 0.924 42 N HN 0.779 nan 8.380 nan 0.000 0.540 43 D N -1.799 118.545 120.400 -0.092 0.000 3.077 43 D HA -0.206 4.429 4.640 -0.008 0.000 0.212 43 D C 0.128 176.271 176.300 -0.261 0.000 1.125 43 D CA 1.520 55.413 54.000 -0.179 0.000 0.970 43 D CB -0.789 39.941 40.800 -0.116 0.000 1.110 43 D HN 0.821 nan 8.370 nan 0.000 0.419 44 E N 0.702 120.780 120.200 -0.204 0.000 2.171 44 E HA 0.356 4.701 4.350 -0.008 0.000 0.271 44 E C -0.392 176.007 176.600 -0.336 0.000 0.916 44 E CA -0.858 55.418 56.400 -0.208 0.000 0.774 44 E CB 1.373 31.002 29.700 -0.118 0.000 1.128 44 E HN 0.072 nan 8.360 nan 0.000 0.403 45 L N 5.936 126.926 121.223 -0.388 0.000 2.477 45 L HA 0.027 4.363 4.340 -0.008 0.000 0.272 45 L C 0.405 176.900 176.870 -0.626 0.000 1.157 45 L CA 0.490 55.010 54.840 -0.533 0.000 0.889 45 L CB 1.126 42.828 42.059 -0.595 0.000 1.158 45 L HN 0.572 nan 8.230 nan 0.000 0.473 46 V N 2.916 122.413 119.914 -0.695 0.000 3.612 46 V HA 0.374 4.489 4.120 -0.008 0.000 0.268 46 V C -0.173 175.538 176.094 -0.639 0.000 1.365 46 V CA -0.207 61.551 62.300 -0.904 0.000 1.044 46 V CB -0.601 30.271 31.823 -1.584 0.000 0.820 46 V HN 0.758 nan 8.190 nan 0.000 0.444 47 Y N -0.066 119.880 120.300 -0.590 0.000 2.480 47 Y HA 0.710 5.256 4.550 -0.006 0.000 0.329 47 Y C -1.520 174.211 175.900 -0.282 0.000 1.127 47 Y CA -1.468 56.454 58.100 -0.297 0.000 1.037 47 Y CB 1.850 40.238 38.460 -0.120 0.000 1.320 47 Y HN -0.026 nan 8.280 nan 0.000 0.446 48 I N 5.083 125.121 120.570 -0.887 0.000 2.406 48 I HA 0.674 4.839 4.170 -0.008 0.000 0.290 48 I C 0.273 175.702 176.117 -1.146 0.000 0.999 48 I CA -0.250 60.582 61.300 -0.781 0.000 1.124 48 I CB 1.158 38.923 38.000 -0.391 0.000 1.289 48 I HN 0.818 nan 8.210 nan 0.000 0.441 49 G N 5.982 114.119 108.800 -1.105 0.000 2.730 49 G HA2 0.740 4.695 3.960 -0.008 0.000 0.289 49 G HA3 0.740 4.695 3.960 -0.008 0.000 0.289 49 G C -1.265 173.224 174.900 -0.686 0.000 1.341 49 G CA -0.649 43.867 45.100 -0.973 0.000 0.932 49 G HN 0.580 nan 8.290 nan 0.000 0.481 50 K N -1.272 119.019 120.400 -0.181 0.000 2.375 50 K HA 0.826 5.141 4.320 -0.008 0.000 0.249 50 K C -1.328 175.428 176.600 0.260 0.000 0.942 50 K CA -0.779 55.542 56.287 0.056 0.000 0.806 50 K CB 2.522 35.041 32.500 0.031 0.000 1.227 50 K HN 0.556 nan 8.250 nan 0.000 0.430 51 T N 0.260 114.966 114.554 0.254 0.000 2.885 51 T HA 0.280 4.626 4.350 -0.008 0.000 0.322 51 T C -0.345 174.422 174.700 0.111 0.000 1.387 51 T CA -0.763 61.450 62.100 0.189 0.000 1.041 51 T CB 1.605 70.591 68.868 0.197 0.000 1.287 51 T HN 0.740 nan 8.240 nan 0.000 0.491 52 K N 1.489 121.938 120.400 0.082 0.000 2.305 52 K HA 0.154 4.470 4.320 -0.008 0.000 0.199 52 K C 0.419 177.095 176.600 0.125 0.000 1.047 52 K CA 0.189 56.537 56.287 0.101 0.000 0.976 52 K CB 0.184 32.736 32.500 0.086 0.000 0.765 52 K HN 0.343 nan 8.250 nan 0.000 0.474 53 N N 1.009 119.730 118.700 0.034 0.000 2.581 53 N HA 0.031 4.767 4.740 -0.008 0.000 0.279 53 N C 0.001 175.406 175.510 -0.175 0.000 1.124 53 N CA -0.141 52.866 53.050 -0.072 0.000 0.833 53 N CB 1.363 39.863 38.487 0.021 0.000 1.338 53 N HN -0.090 nan 8.380 nan 0.000 0.533 54 L N 4.134 125.180 121.223 -0.296 0.000 2.056 54 L HA 0.163 4.498 4.340 -0.008 0.000 0.207 54 L C 2.287 178.977 176.870 -0.301 0.000 1.078 54 L CA 1.701 56.340 54.840 -0.334 0.000 0.749 54 L CB -0.376 41.377 42.059 -0.509 0.000 0.901 54 L HN 0.578 nan 8.230 nan 0.000 0.433 55 R N -0.441 119.907 120.500 -0.254 0.000 2.091 55 R HA -0.227 4.108 4.340 -0.008 0.000 0.238 55 R C 2.414 178.649 176.300 -0.108 0.000 1.136 55 R CA 1.898 57.925 56.100 -0.122 0.000 0.959 55 R CB -0.143 30.110 30.300 -0.079 0.000 0.856 55 R HN 0.346 nan 8.270 nan 0.000 0.437 56 K N -0.132 120.205 120.400 -0.105 0.000 2.057 56 K HA -0.187 4.128 4.320 -0.008 0.000 0.206 56 K C 2.199 178.752 176.600 -0.078 0.000 1.050 56 K CA 1.416 57.665 56.287 -0.063 0.000 0.935 56 K CB -0.032 32.445 32.500 -0.039 0.000 0.715 56 K HN -0.066 nan 8.250 nan 0.000 0.439 57 R N 0.945 121.362 120.500 -0.138 0.000 2.115 57 R HA 0.030 4.366 4.340 -0.008 0.000 0.230 57 R C 1.843 178.030 176.300 -0.188 0.000 1.111 57 R CA 1.214 57.198 56.100 -0.193 0.000 0.976 57 R CB -0.294 29.869 30.300 -0.230 0.000 0.870 57 R HN 0.245 nan 8.270 nan 0.000 0.445 58 I N 0.590 121.040 120.570 -0.200 0.000 2.315 58 I HA -0.229 3.936 4.170 -0.008 0.000 0.248 58 I C 1.400 177.472 176.117 -0.074 0.000 1.117 58 I CA 0.980 62.151 61.300 -0.215 0.000 1.404 58 I CB -0.331 37.423 38.000 -0.409 0.000 1.071 58 I HN 0.224 nan 8.210 nan 0.000 0.419 59 N N 0.285 118.947 118.700 -0.062 0.000 2.223 59 N HA -0.237 4.498 4.740 -0.008 0.000 0.185 59 N C 1.742 177.249 175.510 -0.004 0.000 1.016 59 N CA 1.205 54.241 53.050 -0.023 0.000 0.863 59 N CB -0.380 38.096 38.487 -0.019 0.000 0.983 59 N HN 0.417 nan 8.380 nan 0.000 0.429 60 Y N 0.605 120.817 120.300 -0.147 0.000 2.145 60 Y HA -0.242 4.304 4.550 -0.007 0.000 0.286 60 Y C 1.754 177.570 175.900 -0.140 0.000 1.145 60 Y CA 1.545 59.533 58.100 -0.187 0.000 1.148 60 Y CB -0.477 37.794 38.460 -0.316 0.000 0.981 60 Y HN -0.028 nan 8.280 nan 0.000 0.507 61 Y N 0.288 120.630 120.300 0.070 0.000 2.293 61 Y HA -0.146 4.399 4.550 -0.008 0.000 0.291 61 Y C 2.567 178.482 175.900 0.025 0.000 1.137 61 Y CA 1.444 59.571 58.100 0.046 0.000 1.202 61 Y CB -0.635 37.938 38.460 0.189 0.000 0.990 61 Y HN 0.050 nan 8.280 nan 0.000 0.537 62 R N -0.642 119.939 120.500 0.136 0.000 2.083 62 R HA -0.147 4.189 4.340 -0.008 0.000 0.237 62 R C 2.136 178.496 176.300 0.101 0.000 1.137 62 R CA 2.129 58.299 56.100 0.115 0.000 0.951 62 R CB -0.657 29.665 30.300 0.037 0.000 0.851 62 R HN 0.453 nan 8.270 nan 0.000 0.434 63 T N -3.324 111.208 114.554 -0.037 0.000 3.022 63 T HA 0.279 4.625 4.350 -0.008 0.000 0.250 63 T C 1.794 176.383 174.700 -0.186 0.000 1.060 63 T CA 0.350 62.398 62.100 -0.087 0.000 1.013 63 T CB 0.564 69.383 68.868 -0.081 0.000 0.982 63 T HN 0.163 nan 8.240 nan 0.000 0.508 64 A N 1.509 124.132 122.820 -0.330 0.000 2.019 64 A HA 0.115 4.431 4.320 -0.008 0.000 0.219 64 A C 2.122 179.564 177.584 -0.235 0.000 1.164 64 A CA 1.109 52.889 52.037 -0.427 0.000 0.644 64 A CB -0.842 17.700 19.000 -0.763 0.000 0.805 64 A HN 0.497 nan 8.150 nan 0.000 0.449 65 I N 0.885 121.330 120.570 -0.209 0.000 2.454 65 I HA -0.244 3.921 4.170 -0.008 0.000 0.254 65 I C 1.529 177.529 176.117 -0.195 0.000 1.156 65 I CA 1.704 62.851 61.300 -0.255 0.000 1.433 65 I CB -0.552 37.117 38.000 -0.552 0.000 1.082 65 I HN 0.421 nan 8.210 nan 0.000 0.432 66 N N 0.603 119.207 118.700 -0.160 0.000 2.494 66 N HA 0.037 4.772 4.740 -0.008 0.000 0.182 66 N C -0.118 175.338 175.510 -0.090 0.000 1.076 66 N CA 0.059 53.042 53.050 -0.112 0.000 0.908 66 N CB 0.033 38.467 38.487 -0.087 0.000 0.967 66 N HN 0.166 nan 8.380 nan 0.000 0.449 67 R N 0.298 120.737 120.500 -0.100 0.000 3.333 67 R HA -0.233 4.102 4.340 -0.008 0.000 0.256 67 R C 0.765 177.035 176.300 -0.049 0.000 1.010 67 R CA 0.381 56.438 56.100 -0.073 0.000 0.680 67 R CB -1.472 28.791 30.300 -0.062 0.000 1.102 67 R HN 0.404 nan 8.270 nan 0.000 0.440 68 K N 1.107 121.477 120.400 -0.049 0.000 2.103 68 K HA -0.162 4.154 4.320 -0.008 0.000 0.207 68 K C 0.577 177.168 176.600 -0.015 0.000 1.048 68 K CA 1.682 57.952 56.287 -0.029 0.000 0.930 68 K CB 0.116 32.601 32.500 -0.025 0.000 0.716 68 K HN 0.157 nan 8.250 nan 0.000 0.444 69 D N 0.827 121.221 120.400 -0.009 0.000 2.443 69 D HA 0.060 4.695 4.640 -0.008 0.000 0.221 69 D C 0.297 176.600 176.300 0.006 0.000 1.097 69 D CA -0.136 53.870 54.000 0.009 0.000 0.865 69 D CB 1.160 41.982 40.800 0.037 0.000 1.034 69 D HN -0.059 nan 8.370 nan 0.000 0.511 70 K N 1.466 121.867 120.400 0.001 0.000 2.360 70 K HA -0.066 4.250 4.320 -0.008 0.000 0.201 70 K C 1.575 178.180 176.600 0.008 0.000 1.046 70 K CA 0.902 57.187 56.287 -0.002 0.000 0.945 70 K CB -0.218 32.279 32.500 -0.005 0.000 0.750 70 K HN 0.531 nan 8.250 nan 0.000 0.464 71 T N -2.778 111.787 114.554 0.019 0.000 3.060 71 T HA 0.134 4.479 4.350 -0.008 0.000 0.249 71 T C 0.886 175.613 174.700 0.044 0.000 1.079 71 T CA -0.341 61.774 62.100 0.025 0.000 1.013 71 T CB 0.181 69.062 68.868 0.021 0.000 0.975 71 T HN -0.174 nan 8.240 nan 0.000 0.518 72 S N 2.756 118.495 115.700 0.064 0.000 2.580 72 S HA 0.280 4.746 4.470 -0.008 0.000 0.274 72 S C -0.150 174.522 174.600 0.121 0.000 1.329 72 S CA -0.546 57.728 58.200 0.124 0.000 1.036 72 S CB 0.758 64.081 63.200 0.205 0.000 0.919 72 S HN 0.531 nan 8.310 nan 0.000 0.515 73 D N 1.475 121.973 120.400 0.163 0.000 2.346 73 D HA 0.100 4.736 4.640 -0.008 0.000 0.260 73 D C 0.866 177.254 176.300 0.147 0.000 1.252 73 D CA -0.059 54.021 54.000 0.133 0.000 0.895 73 D CB 0.424 41.303 40.800 0.131 0.000 1.097 73 D HN 0.409 nan 8.370 nan 0.000 0.489 74 S N 0.978 116.706 115.700 0.047 0.000 2.539 74 S HA -0.045 4.420 4.470 -0.008 0.000 0.221 74 S C 1.697 176.284 174.600 -0.021 0.000 0.987 74 S CA 0.336 58.532 58.200 -0.007 0.000 0.929 74 S CB -0.204 62.960 63.200 -0.060 0.000 0.832 74 S HN 0.501 nan 8.310 nan 0.000 0.492 75 T N 1.116 115.653 114.554 -0.029 0.000 2.746 75 T HA -0.025 4.321 4.350 -0.008 0.000 0.267 75 T C 1.661 176.241 174.700 -0.199 0.000 1.039 75 T CA 1.139 63.174 62.100 -0.109 0.000 1.142 75 T CB -0.495 68.304 68.868 -0.115 0.000 0.866 75 T HN 0.395 nan 8.240 nan 0.000 0.444 76 K N 0.739 121.053 120.400 -0.144 0.000 2.103 76 K HA 0.042 4.358 4.320 -0.008 0.000 0.204 76 K C 2.840 179.377 176.600 -0.105 0.000 1.052 76 K CA 1.097 57.225 56.287 -0.266 0.000 0.945 76 K CB -0.333 32.088 32.500 -0.132 0.000 0.722 76 K HN 0.356 nan 8.250 nan 0.000 0.443 77 S N 0.648 116.423 115.700 0.126 0.000 2.370 77 S HA -0.180 4.285 4.470 -0.008 0.000 0.226 77 S C 2.021 176.722 174.600 0.168 0.000 1.033 77 S CA 1.363 59.692 58.200 0.215 0.000 1.011 77 S CB -0.194 63.099 63.200 0.155 0.000 0.852 77 S HN 0.378 nan 8.310 nan 0.000 0.457 78 A N 1.253 124.073 122.820 -0.001 0.000 1.902 78 A HA 0.070 4.386 4.320 -0.008 0.000 0.217 78 A C 2.219 179.779 177.584 -0.040 0.000 1.181 78 A CA 1.366 53.381 52.037 -0.037 0.000 0.623 78 A CB -0.760 18.184 19.000 -0.094 0.000 0.818 78 A HN 0.576 nan 8.150 nan 0.000 0.443 79 L N -0.618 120.489 121.223 -0.193 0.000 2.141 79 L HA -0.142 4.193 4.340 -0.008 0.000 0.209 79 L C 2.408 179.272 176.870 -0.011 0.000 1.094 79 L CA 0.974 55.656 54.840 -0.263 0.000 0.763 79 L CB -0.429 41.097 42.059 -0.888 0.000 0.908 79 L HN 0.392 nan 8.230 nan 0.000 0.437 80 I N -1.191 119.411 120.570 0.055 0.000 2.252 80 I HA -0.293 3.872 4.170 -0.008 0.000 0.245 80 I C 2.536 178.689 176.117 0.059 0.000 1.102 80 I CA 1.087 62.471 61.300 0.140 0.000 1.385 80 I CB -0.456 37.614 38.000 0.117 0.000 1.064 80 I HN 0.327 nan 8.210 nan 0.000 0.414 81 H N -0.176 118.914 119.070 0.035 0.000 2.389 81 H HA -0.067 4.484 4.556 -0.008 0.000 0.299 81 H C 2.577 177.916 175.328 0.019 0.000 1.081 81 H CA 1.395 57.458 56.048 0.024 0.000 1.345 81 H CB 0.126 29.890 29.762 0.004 0.000 1.393 81 H HN 0.252 nan 8.280 nan 0.000 0.520 82 S N 0.539 116.315 115.700 0.125 0.000 2.368 82 S HA -0.138 4.328 4.470 -0.008 0.000 0.225 82 S C 2.473 177.114 174.600 0.067 0.000 1.030 82 S CA 0.891 59.134 58.200 0.072 0.000 0.999 82 S CB -0.199 63.025 63.200 0.039 0.000 0.844 82 S HN 0.513 nan 8.310 nan 0.000 0.459 83 A N 1.410 124.280 122.820 0.084 0.000 1.877 83 A HA -0.042 4.274 4.320 -0.008 0.000 0.216 83 A C 2.116 179.727 177.584 0.045 0.000 1.186 83 A CA 1.257 53.340 52.037 0.078 0.000 0.620 83 A CB -0.757 18.310 19.000 0.113 0.000 0.822 83 A HN 0.462 nan 8.150 nan 0.000 0.443 84 L N -0.943 120.298 121.223 0.030 0.000 2.056 84 L HA -0.168 4.168 4.340 -0.008 0.000 0.207 84 L C 2.625 179.507 176.870 0.020 0.000 1.078 84 L CA 1.774 56.619 54.840 0.009 0.000 0.749 84 L CB -0.421 41.619 42.059 -0.032 0.000 0.901 84 L HN 0.412 nan 8.230 nan 0.000 0.433 85 K N 0.707 121.129 120.400 0.036 0.000 2.152 85 K HA -0.217 4.099 4.320 -0.008 0.000 0.206 85 K C 1.809 178.426 176.600 0.028 0.000 1.048 85 K CA 1.706 58.015 56.287 0.037 0.000 0.933 85 K CB 0.070 32.599 32.500 0.048 0.000 0.721 85 K HN 0.487 nan 8.250 nan 0.000 0.447 86 E N -1.103 119.115 120.200 0.030 0.000 2.502 86 E HA 0.025 4.371 4.350 -0.008 0.000 0.194 86 E C 0.730 177.343 176.600 0.020 0.000 1.062 86 E CA 0.568 56.983 56.400 0.025 0.000 0.867 86 E CB 0.259 29.977 29.700 0.030 0.000 0.888 86 E HN 0.344 nan 8.360 nan 0.000 0.510 87 G N 0.631 109.442 108.800 0.018 0.000 2.141 87 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.242 87 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.242 87 G C 0.172 175.079 174.900 0.012 0.000 0.982 87 G CA 0.265 45.373 45.100 0.013 0.000 0.662 87 G HN 0.316 nan 8.290 nan 0.000 0.527 88 S N -0.260 115.450 115.700 0.016 0.000 2.617 88 S HA 0.489 4.954 4.470 -0.008 0.000 0.269 88 S C 0.487 175.091 174.600 0.007 0.000 1.292 88 S CA -0.250 57.957 58.200 0.012 0.000 1.010 88 S CB 1.550 64.761 63.200 0.018 0.000 0.944 88 S HN 0.522 nan 8.310 nan 0.000 0.536 89 K N 1.737 122.137 120.400 0.000 0.000 2.234 89 K HA 0.410 4.725 4.320 -0.008 0.000 0.282 89 K C -1.468 175.126 176.600 -0.010 0.000 1.039 89 K CA -0.329 55.957 56.287 -0.002 0.000 0.928 89 K CB 0.442 32.941 32.500 -0.001 0.000 1.039 89 K HN 0.329 nan 8.250 nan 0.000 0.470 90 V N 4.770 124.686 119.914 0.003 0.000 2.407 90 V HA 0.294 4.410 4.120 -0.008 0.000 0.291 90 V C -0.820 175.300 176.094 0.043 0.000 1.018 90 V CA -0.729 61.571 62.300 0.001 0.000 0.842 90 V CB 1.441 33.283 31.823 0.031 0.000 0.996 90 V HN 0.859 nan 8.190 nan 0.000 0.426 91 E N 3.587 123.796 120.200 0.015 0.000 2.256 91 E HA 0.625 4.970 4.350 -0.008 0.000 0.267 91 E C -1.655 174.987 176.600 0.069 0.000 0.892 91 E CA -0.653 55.795 56.400 0.081 0.000 0.775 91 E CB 2.718 32.462 29.700 0.073 0.000 1.207 91 E HN 0.477 nan 8.360 nan 0.000 0.420 92 F N 1.625 121.608 119.950 0.055 0.000 2.427 92 F HA 0.391 4.914 4.527 -0.007 0.000 0.346 92 F C -0.585 175.291 175.800 0.126 0.000 1.120 92 F CA -0.424 57.667 58.000 0.152 0.000 1.033 92 F CB 0.804 39.900 39.000 0.161 0.000 1.126 92 F HN 0.382 nan 8.300 nan 0.000 0.462 93 Y N 1.397 121.837 120.300 0.233 0.000 2.487 93 Y HA 0.739 5.285 4.550 -0.007 0.000 0.337 93 Y C -0.057 176.075 175.900 0.387 0.000 1.076 93 Y CA -1.161 57.101 58.100 0.271 0.000 1.115 93 Y CB 1.953 40.502 38.460 0.148 0.000 1.235 93 Y HN 0.611 nan 8.280 nan 0.000 0.468 94 A N 3.165 126.276 122.820 0.484 0.000 2.374 94 A HA 0.722 5.037 4.320 -0.008 0.000 0.305 94 A C -1.218 176.445 177.584 0.132 0.000 1.053 94 A CA -0.887 51.331 52.037 0.302 0.000 0.726 94 A CB 1.362 20.413 19.000 0.084 0.000 1.229 94 A HN 0.816 nan 8.150 nan 0.000 0.431 95 R N 2.126 122.549 120.500 -0.128 0.000 2.387 95 R HA 0.464 4.800 4.340 -0.008 0.000 0.314 95 R C -0.779 175.452 176.300 -0.114 0.000 0.958 95 R CA -0.477 55.402 56.100 -0.367 0.000 0.846 95 R CB 1.089 30.769 30.300 -1.033 0.000 1.147 95 R HN 0.742 nan 8.270 nan 0.000 0.447 96 Q N 3.448 123.230 119.800 -0.029 0.000 2.296 96 Q HA 0.214 4.549 4.340 -0.008 0.000 0.262 96 Q C -1.129 174.933 176.000 0.104 0.000 0.981 96 Q CA -0.016 55.817 55.803 0.050 0.000 0.905 96 Q CB 0.839 29.619 28.738 0.071 0.000 1.186 96 Q HN 0.706 nan 8.270 nan 0.000 0.399 97 C N 3.793 123.169 119.300 0.126 0.000 2.604 97 C HA 0.861 5.316 4.460 -0.008 0.000 0.416 97 C C -0.348 174.801 174.990 0.265 0.000 1.566 97 C CA -0.564 58.561 59.018 0.178 0.000 1.812 97 C CB 0.412 28.178 27.740 0.043 0.000 2.028 97 C HN 0.949 nan 8.230 nan 0.000 0.489 98 F N -0.792 119.179 119.950 0.035 0.000 2.950 98 F HA 0.567 5.090 4.527 -0.008 0.000 0.327 98 F C -1.052 174.764 175.800 0.026 0.000 1.197 98 F CA -1.089 56.929 58.000 0.030 0.000 0.954 98 F CB 0.799 39.813 39.000 0.023 0.000 1.442 98 F HN 0.464 nan 8.300 nan 0.000 0.509 99 N N 0.244 119.034 118.700 0.150 0.000 2.314 99 N HA 0.687 5.422 4.740 -0.008 0.000 0.304 99 N C -1.860 173.726 175.510 0.127 0.000 1.073 99 N CA -0.736 52.326 53.050 0.022 0.000 0.822 99 N CB 2.483 41.004 38.487 0.056 0.000 1.280 99 N HN 0.400 nan 8.380 nan 0.000 0.489 100 L N 1.482 122.711 121.223 0.010 0.000 2.362 100 L HA 0.549 4.885 4.340 -0.008 0.000 0.275 100 L C -0.411 176.482 176.870 0.037 0.000 0.998 100 L CA -0.308 54.577 54.840 0.076 0.000 0.820 100 L CB 1.816 43.902 42.059 0.044 0.000 1.270 100 L HN 0.535 nan 8.230 nan 0.000 0.415 104 N N 1.137 119.839 118.700 0.004 0.000 2.989 104 N HA 0.512 5.247 4.740 -0.008 0.000 0.338 104 N C 0.856 176.368 175.510 0.003 0.000 1.369 104 N CA -0.833 52.219 53.050 0.004 0.000 0.794 104 N CB 0.287 38.776 38.487 0.003 0.000 1.359 104 N HN 0.385 nan 8.380 nan 0.000 0.609 105 E N -0.435 119.766 120.200 0.002 0.000 2.209 105 E HA -0.040 4.305 4.350 -0.008 0.000 0.196 105 E C 1.459 178.060 176.600 0.002 0.000 0.993 105 E CA 1.166 57.567 56.400 0.002 0.000 0.819 105 E CB -0.349 29.352 29.700 0.002 0.000 0.745 105 E HN 0.455 nan 8.360 nan 0.000 0.477 106 L N -1.103 120.121 121.223 0.002 0.000 2.049 106 L HA 0.165 4.500 4.340 -0.008 0.000 0.203 106 L C 1.426 178.297 176.870 0.001 0.000 1.074 106 L CA 0.935 55.776 54.840 0.001 0.000 0.749 106 L CB -0.265 41.795 42.059 0.001 0.000 0.907 106 L HN 0.300 nan 8.230 nan 0.000 0.439 107 G N -1.844 106.957 108.800 0.002 0.000 2.498 107 G HA2 0.270 4.225 3.960 -0.008 0.000 0.181 107 G HA3 0.270 4.225 3.960 -0.008 0.000 0.181 107 G C -1.129 173.772 174.900 0.003 0.000 1.169 107 G CA -0.130 44.971 45.100 0.002 0.000 0.992 107 G HN -0.075 nan 8.290 nan 0.000 0.490 111 I N 2.739 123.290 120.570 -0.032 0.000 2.498 111 I HA 0.813 4.979 4.170 -0.008 0.000 0.290 111 I C -0.333 175.727 176.117 -0.094 0.000 1.032 111 I CA -0.751 60.515 61.300 -0.057 0.000 1.073 111 I CB 1.412 39.373 38.000 -0.065 0.000 1.251 111 I HN 0.838 nan 8.210 nan 0.000 0.426 112 A N 4.246 127.014 122.820 -0.086 0.000 2.362 112 A HA 0.439 4.755 4.320 -0.008 0.000 0.276 112 A C 1.159 178.643 177.584 -0.166 0.000 1.153 112 A CA 0.267 52.236 52.037 -0.114 0.000 0.813 112 A CB -0.142 18.828 19.000 -0.051 0.000 1.081 112 A HN 0.919 nan 8.150 nan 0.000 0.507 113 T N 0.850 115.219 114.554 -0.307 0.000 3.051 113 T HA -0.149 4.196 4.350 -0.008 0.000 0.269 113 T C 1.530 176.142 174.700 -0.147 0.000 1.127 113 T CA 1.398 63.306 62.100 -0.320 0.000 1.107 113 T CB -0.951 67.539 68.868 -0.629 0.000 0.898 113 T HN 0.768 nan 8.240 nan 0.000 0.517 114 I N -0.028 120.491 120.570 -0.085 0.000 2.335 114 I HA -0.117 4.049 4.170 -0.008 0.000 0.251 114 I C 1.668 177.778 176.117 -0.011 0.000 1.129 114 I CA 1.694 62.987 61.300 -0.011 0.000 1.402 114 I CB -0.624 37.386 38.000 0.018 0.000 1.069 114 I HN -0.035 nan 8.210 nan 0.000 0.424 115 D N 1.551 121.930 120.400 -0.034 0.000 2.219 115 D HA -0.044 4.591 4.640 -0.008 0.000 0.205 115 D C 2.345 178.623 176.300 -0.036 0.000 0.970 115 D CA 1.243 55.226 54.000 -0.029 0.000 0.851 115 D CB -0.085 40.695 40.800 -0.034 0.000 0.943 115 D HN 0.458 nan 8.370 nan 0.000 0.488 116 L N 0.334 121.524 121.223 -0.055 0.000 2.127 116 L HA 0.005 4.341 4.340 -0.008 0.000 0.203 116 L C 2.204 179.041 176.870 -0.056 0.000 1.080 116 L CA 0.792 55.596 54.840 -0.061 0.000 0.768 116 L CB -0.130 41.880 42.059 -0.081 0.000 0.924 116 L HN -0.060 nan 8.230 nan 0.000 0.444 117 E N 0.342 120.524 120.200 -0.029 0.000 2.122 117 E HA -0.086 4.259 4.350 -0.008 0.000 0.190 117 E C 2.302 178.949 176.600 0.079 0.000 0.977 117 E CA 0.840 57.235 56.400 -0.007 0.000 0.820 117 E CB -0.011 29.756 29.700 0.112 0.000 0.770 117 E HN 0.419 nan 8.360 nan 0.000 0.462 118 A N 2.421 125.298 122.820 0.094 0.000 1.859 118 A HA -0.167 4.148 4.320 -0.008 0.000 0.217 118 A C -0.265 177.343 177.584 0.040 0.000 1.198 118 A CA 1.613 53.703 52.037 0.089 0.000 0.629 118 A CB -1.648 17.362 19.000 0.017 0.000 0.830 118 A HN 0.142 nan 8.150 nan 0.000 0.446 119 P HA -0.108 nan 4.420 nan 0.000 0.217 119 P C 1.422 178.684 177.300 -0.063 0.000 1.150 119 P CA 0.858 63.940 63.100 -0.031 0.000 0.832 119 P CB -0.151 31.528 31.700 -0.035 0.000 0.787 120 L N -2.876 118.281 121.223 -0.110 0.000 2.056 120 L HA -0.119 4.216 4.340 -0.008 0.000 0.207 120 L C 2.326 179.018 176.870 -0.297 0.000 1.078 120 L CA 1.248 55.960 54.840 -0.214 0.000 0.749 120 L CB -0.882 41.004 42.059 -0.288 0.000 0.901 120 L HN -0.101 nan 8.230 nan 0.000 0.433 121 F N 0.303 120.116 119.950 -0.229 0.000 2.171 121 F HA -0.184 4.341 4.527 -0.003 0.000 0.300 121 F C 2.338 177.966 175.800 -0.287 0.000 1.090 121 F CA 1.322 59.113 58.000 -0.348 0.000 1.293 121 F CB -0.408 38.501 39.000 -0.152 0.000 1.013 121 F HN -0.070 nan 8.300 nan 0.000 0.486 122 I N -0.376 120.207 120.570 0.022 0.000 2.252 122 I HA -0.287 3.878 4.170 -0.008 0.000 0.245 122 I C 2.316 178.421 176.117 -0.019 0.000 1.102 122 I CA 1.324 62.623 61.300 -0.002 0.000 1.385 122 I CB -0.422 37.563 38.000 -0.026 0.000 1.064 122 I HN 0.010 nan 8.210 nan 0.000 0.414 123 K N 0.236 120.600 120.400 -0.061 0.000 2.148 123 K HA -0.168 4.148 4.320 -0.008 0.000 0.204 123 K C 2.070 178.619 176.600 -0.086 0.000 1.050 123 K CA 1.133 57.384 56.287 -0.059 0.000 0.942 123 K CB -0.169 32.288 32.500 -0.071 0.000 0.724 123 K HN 0.170 nan 8.250 nan 0.000 0.446 124 L N -0.166 120.937 121.223 -0.200 0.000 2.109 124 L HA -0.040 4.296 4.340 -0.008 0.000 0.207 124 L C 1.545 178.313 176.870 -0.171 0.000 1.086 124 L CA 1.730 56.388 54.840 -0.303 0.000 0.760 124 L CB -0.144 41.532 42.059 -0.638 0.000 0.910 124 L HN -0.032 nan 8.230 nan 0.000 0.437 125 F N -0.267 119.700 119.950 0.029 0.000 2.678 125 F HA 0.257 4.783 4.527 -0.002 0.000 0.291 125 F C 0.849 176.738 175.800 0.148 0.000 1.123 125 F CA -0.599 57.445 58.000 0.073 0.000 1.395 125 F CB -0.631 38.383 39.000 0.022 0.000 1.121 125 F HN 0.086 nan 8.300 nan 0.000 0.592 126 N N 0.546 119.381 118.700 0.225 0.000 2.688 126 N HA -0.158 4.577 4.740 -0.008 0.000 0.258 126 N C -2.677 172.911 175.510 0.128 0.000 1.016 126 N CA 0.270 53.416 53.050 0.161 0.000 0.747 126 N CB -1.623 36.958 38.487 0.157 0.000 0.895 126 N HN 0.169 nan 8.380 nan 0.000 0.543 127 P HA 0.136 nan 4.420 nan 0.000 0.271 127 P C -1.502 175.748 177.300 -0.083 0.000 1.216 127 P CA -1.109 61.868 63.100 -0.206 0.000 0.771 127 P CB 0.437 32.016 31.700 -0.202 0.000 0.864 128 P HA -0.169 nan 4.420 nan 0.000 0.217 128 P C 0.637 178.130 177.300 0.321 0.000 1.151 128 P CA 1.631 64.774 63.100 0.071 0.000 0.849 128 P CB -0.201 31.507 31.700 0.013 0.000 0.787 129 W N -1.225 120.096 121.300 0.035 0.000 3.003 129 W HA 0.151 4.806 4.660 -0.009 0.000 0.257 129 W C 0.843 177.488 176.519 0.209 0.000 1.308 129 W CA -0.284 57.122 57.345 0.103 0.000 1.529 129 W CB -1.410 28.102 29.460 0.087 0.000 1.115 129 W HN -0.083 nan 8.180 nan 0.000 0.659 130 N N 1.335 120.268 118.700 0.388 0.000 2.445 130 N HA 0.233 4.968 4.740 -0.008 0.000 0.264 130 N C 0.386 175.997 175.510 0.169 0.000 1.227 130 N CA -0.009 53.195 53.050 0.257 0.000 0.963 130 N CB 1.295 39.831 38.487 0.083 0.000 1.188 130 N HN -0.116 nan 8.380 nan 0.000 0.491 131 I N 0.000 120.649 120.570 0.131 0.000 2.984 131 I HA 0.000 4.165 4.170 -0.008 0.000 0.288 131 I CA 0.000 61.356 61.300 0.094 0.000 1.566 131 I CB 0.000 38.050 38.000 0.084 0.000 1.214 131 I HN 0.000 nan 8.210 nan 0.000 0.494