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 2qbg_1_K DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.201 176.117 0.139 0.000 1.063 2 I CA 0.000 61.367 61.300 0.112 0.000 1.566 2 I CB 0.000 38.039 38.000 0.066 0.000 1.214 3 Q N 2.914 122.821 119.800 0.178 0.000 3.217 3 Q HA -0.104 4.236 4.340 0.000 0.000 0.025 3 Q C -0.564 175.483 176.000 0.078 0.000 1.708 3 Q CA 0.665 56.558 55.803 0.151 0.000 0.234 3 Q CB 0.479 29.366 28.738 0.249 0.000 0.989 3 Q HN 0.646 nan 8.270 nan 0.000 0.321 4 E N 2.062 122.293 120.200 0.052 0.000 2.504 4 E HA -0.133 4.217 4.350 0.000 0.000 0.266 4 E C 0.911 177.531 176.600 0.033 0.000 1.239 4 E CA 0.789 57.208 56.400 0.032 0.000 1.064 4 E CB 0.124 29.837 29.700 0.023 0.000 0.996 4 E HN 0.613 nan 8.360 nan 0.000 0.479 5 Q N -1.203 118.609 119.800 0.021 0.000 1.918 5 Q HA -0.270 4.070 4.340 0.000 0.000 0.390 5 Q C -0.324 175.686 176.000 0.017 0.000 0.761 5 Q CA 1.883 57.696 55.803 0.017 0.000 0.885 5 Q CB -2.218 26.531 28.738 0.019 0.000 3.219 5 Q HN 0.843 nan 8.270 nan 0.000 0.778 6 T N 0.471 115.036 114.554 0.018 0.000 0.587 6 T HA -0.142 4.208 4.350 0.000 0.000 0.768 6 T C -0.078 174.625 174.700 0.005 0.000 0.992 6 T CA 0.815 62.924 62.100 0.015 0.000 4.050 6 T CB -0.441 68.442 68.868 0.024 0.000 2.287 6 T HN 0.367 nan 8.240 nan 0.000 0.395 7 M N 3.492 123.092 119.600 -0.000 0.000 2.108 7 M HA 0.480 4.960 4.480 0.000 0.000 0.354 7 M C -0.009 176.284 176.300 -0.012 0.000 1.229 7 M CA -0.405 54.891 55.300 -0.007 0.000 1.081 7 M CB 0.747 33.342 32.600 -0.008 0.000 1.606 7 M HN 0.533 nan 8.290 nan 0.000 0.467 8 L N 3.094 124.306 121.223 -0.018 0.000 2.304 8 L HA 0.566 4.906 4.340 0.000 0.000 0.268 8 L C 0.434 177.283 176.870 -0.035 0.000 1.010 8 L CA -0.596 54.228 54.840 -0.027 0.000 0.813 8 L CB 1.088 43.128 42.059 -0.031 0.000 1.315 8 L HN 0.537 nan 8.230 nan 0.000 0.445 9 N N -0.564 118.110 118.700 -0.044 0.000 2.472 9 N HA 0.422 5.162 4.740 0.000 0.000 0.289 9 N C -1.094 174.381 175.510 -0.060 0.000 1.156 9 N CA -0.540 52.479 53.050 -0.052 0.000 0.940 9 N CB 2.255 40.711 38.487 -0.052 0.000 1.200 9 N HN 0.171 nan 8.380 nan 0.000 0.511 10 V N 1.608 121.481 119.914 -0.069 0.000 2.455 10 V HA 0.161 4.281 4.120 0.000 0.000 0.273 10 V C 1.182 177.240 176.094 -0.060 0.000 1.045 10 V CA -0.113 62.148 62.300 -0.066 0.000 0.976 10 V CB 0.675 32.452 31.823 -0.077 0.000 0.993 10 V HN 0.847 nan 8.190 nan 0.000 0.475 11 A N 3.816 126.620 122.820 -0.026 0.000 2.251 11 A HA 0.186 4.506 4.320 0.000 0.000 0.209 11 A C 0.780 178.456 177.584 0.154 0.000 1.187 11 A CA 0.657 52.711 52.037 0.028 0.000 0.823 11 A CB -0.407 18.577 19.000 -0.026 0.000 0.846 11 A HN 0.950 nan 8.150 nan 0.000 0.486 12 D N -1.242 119.234 120.400 0.126 0.000 2.707 12 D HA 0.447 5.087 4.640 0.000 0.000 0.223 12 D C -0.180 176.239 176.300 0.198 0.000 1.208 12 D CA -0.250 53.894 54.000 0.241 0.000 1.081 12 D CB 0.015 40.879 40.800 0.107 0.000 1.216 12 D HN 0.236 nan 8.370 nan 0.000 0.633 13 N N -1.544 117.267 118.700 0.186 0.000 2.653 13 N HA 0.472 5.212 4.740 0.000 0.000 0.294 13 N C -1.368 174.161 175.510 0.032 0.000 1.305 13 N CA -0.120 52.988 53.050 0.097 0.000 0.827 13 N CB 1.323 39.948 38.487 0.229 0.000 1.415 13 N HN 0.995 nan 8.380 nan 0.000 0.546 14 S N -2.438 113.266 115.700 0.007 0.000 3.030 14 S HA 0.124 4.594 4.470 0.000 0.000 0.855 14 S C 0.627 175.217 174.600 -0.017 0.000 0.973 14 S CA 0.349 58.548 58.200 -0.001 0.000 1.342 14 S CB -2.114 61.094 63.200 0.013 0.000 0.961 14 S HN 2.399 nan 8.310 nan 0.000 0.275 15 G N 2.121 110.906 108.800 -0.024 0.000 2.350 15 G HA2 0.208 4.168 3.960 0.000 0.000 0.298 15 G HA3 0.208 4.168 3.960 0.000 0.000 0.298 15 G C 0.719 175.594 174.900 -0.042 0.000 1.037 15 G CA 0.752 45.835 45.100 -0.028 0.000 1.074 15 G HN 2.344 nan 8.290 nan 0.000 0.511 16 A N 0.321 123.105 122.820 -0.061 0.000 2.267 16 A HA 0.840 5.160 4.320 0.000 0.000 0.276 16 A C 1.390 178.931 177.584 -0.072 0.000 1.336 16 A CA 1.038 53.023 52.037 -0.087 0.000 0.815 16 A CB 0.198 19.116 19.000 -0.137 0.000 1.256 16 A HN 1.565 nan 8.150 nan 0.000 0.512 17 R N -2.065 118.386 120.500 -0.083 0.000 3.565 17 R HA -0.164 4.176 4.340 0.000 0.000 0.593 17 R C -0.286 175.985 176.300 -0.047 0.000 0.241 17 R CA 1.105 57.167 56.100 -0.064 0.000 1.829 17 R CB -0.983 29.283 30.300 -0.056 0.000 0.936 17 R HN 0.933 nan 8.270 nan 0.000 0.596 18 R N -0.103 120.374 120.500 -0.038 0.000 3.292 18 R HA -0.041 4.299 4.340 0.000 0.000 0.196 18 R C 0.343 176.627 176.300 -0.027 0.000 0.751 18 R CA 1.344 57.427 56.100 -0.029 0.000 0.961 18 R CB -0.587 29.699 30.300 -0.023 0.000 1.003 18 R HN 0.473 nan 8.270 nan 0.000 0.353 19 V N 0.849 120.748 119.914 -0.024 0.000 2.624 19 V HA 0.335 4.455 4.120 0.000 0.000 0.294 19 V C -0.280 175.804 176.094 -0.016 0.000 1.077 19 V CA -1.041 61.246 62.300 -0.021 0.000 0.905 19 V CB 1.809 33.617 31.823 -0.025 0.000 1.025 19 V HN 0.742 nan 8.190 nan 0.000 0.440 20 M N 5.336 124.929 119.600 -0.011 0.000 2.180 20 M HA 0.539 5.019 4.480 0.000 0.000 0.358 20 M C 0.108 176.405 176.300 -0.004 0.000 1.233 20 M CA -0.242 55.054 55.300 -0.006 0.000 1.114 20 M CB 0.944 33.542 32.600 -0.004 0.000 1.594 20 M HN 1.076 nan 8.290 nan 0.000 0.467 21 C N 7.407 126.707 119.300 0.000 0.000 2.566 21 C HA 0.343 4.803 4.460 0.000 0.000 0.393 21 C C 1.275 176.268 174.990 0.006 0.000 1.309 21 C CA -0.528 58.492 59.018 0.003 0.000 1.801 21 C CB -1.447 26.299 27.740 0.010 0.000 2.493 21 C HN 1.004 nan 8.230 nan 0.000 0.575 22 I N 1.513 122.085 120.570 0.003 0.000 4.018 22 I HA 0.520 4.690 4.170 0.000 0.000 0.337 22 I C 0.006 176.124 176.117 0.001 0.000 1.327 22 I CA 0.023 61.325 61.300 0.002 0.000 1.100 22 I CB -0.335 37.664 38.000 -0.001 0.000 1.025 22 I HN 0.515 nan 8.210 nan 0.000 0.396 23 K N 0.774 121.175 120.400 0.002 0.000 2.594 23 K HA 0.374 4.694 4.320 0.000 0.000 0.262 23 K C -1.639 174.963 176.600 0.003 0.000 0.954 23 K CA -0.307 55.979 56.287 -0.001 0.000 0.917 23 K CB 1.894 34.390 32.500 -0.006 0.000 1.343 23 K HN -0.071 nan 8.250 nan 0.000 0.428 24 V N 6.007 125.921 119.914 0.001 0.000 2.339 24 V HA 0.346 4.466 4.120 0.000 0.000 0.261 24 V C 0.197 176.292 176.094 0.001 0.000 1.058 24 V CA -0.674 61.630 62.300 0.007 0.000 0.897 24 V CB 0.039 31.865 31.823 0.005 0.000 1.052 24 V HN 0.570 nan 8.190 nan 0.000 0.480 25 L N 3.866 125.095 121.223 0.011 0.000 2.452 25 L HA 0.698 5.038 4.340 0.000 0.000 0.267 25 L C 1.317 178.197 176.870 0.017 0.000 1.188 25 L CA 0.797 55.643 54.840 0.011 0.000 0.821 25 L CB 0.465 42.535 42.059 0.019 0.000 1.102 25 L HN 0.803 nan 8.230 nan 0.000 0.470 26 G N 0.078 108.884 108.800 0.011 0.000 2.370 26 G HA2 0.328 4.288 3.960 0.000 0.000 0.174 26 G HA3 0.328 4.288 3.960 0.000 0.000 0.174 26 G C 0.146 175.049 174.900 0.006 0.000 1.002 26 G CA -0.230 44.878 45.100 0.014 0.000 0.730 26 G HN 1.322 nan 8.290 nan 0.000 0.497 27 G N -1.041 107.757 108.800 -0.004 0.000 2.339 27 G HA2 0.482 4.442 3.960 0.000 0.000 0.381 27 G HA3 0.482 4.442 3.960 0.000 0.000 0.381 27 G C -0.234 174.654 174.900 -0.021 0.000 1.400 27 G CA 0.420 45.516 45.100 -0.008 0.000 1.002 27 G HN 1.632 nan 8.290 nan 0.000 0.633 28 S N -0.129 115.556 115.700 -0.024 0.000 2.568 28 S HA 0.358 4.828 4.470 0.000 0.000 0.282 28 S C 1.372 175.971 174.600 -0.002 0.000 1.338 28 S CA 0.999 59.161 58.200 -0.065 0.000 1.045 28 S CB -0.090 63.081 63.200 -0.049 0.000 0.873 28 S HN 1.376 nan 8.310 nan 0.000 0.516 29 H N -0.080 118.967 119.070 -0.039 0.000 2.932 29 H HA -0.170 4.386 4.556 0.000 0.000 0.290 29 H C 0.570 175.847 175.328 -0.085 0.000 1.108 29 H CA 1.290 57.304 56.048 -0.056 0.000 1.172 29 H CB -1.072 28.661 29.762 -0.048 0.000 1.325 29 H HN 0.608 nan 8.280 nan 0.000 0.354 30 R N 1.711 122.212 120.500 0.001 0.000 2.480 30 R HA -0.029 4.311 4.340 0.000 0.000 0.303 30 R C 1.386 177.607 176.300 -0.131 0.000 0.985 30 R CA -0.027 56.043 56.100 -0.049 0.000 1.051 30 R CB 0.519 30.800 30.300 -0.033 0.000 0.935 30 R HN 0.109 nan 8.270 nan 0.000 0.410 31 R N 3.486 123.820 120.500 -0.276 0.000 2.089 31 R HA -0.059 4.281 4.340 0.000 0.000 0.222 31 R C 0.248 176.170 176.300 -0.631 0.000 1.151 31 R CA 1.646 57.355 56.100 -0.651 0.000 0.908 31 R CB -0.584 28.994 30.300 -1.203 0.000 0.813 31 R HN 0.589 nan 8.270 nan 0.000 0.440 32 Y N -1.920 118.396 120.300 0.027 0.000 2.773 32 Y HA 0.741 5.291 4.550 0.000 0.000 0.323 32 Y C 0.001 175.914 175.900 0.023 0.000 1.183 32 Y CA -1.292 56.822 58.100 0.022 0.000 1.144 32 Y CB 0.837 39.309 38.460 0.020 0.000 1.340 32 Y HN 0.236 nan 8.280 nan 0.000 0.531 33 A N -0.766 122.180 122.820 0.209 0.000 2.564 33 A HA 0.977 5.297 4.320 0.000 0.000 0.288 33 A C -0.222 177.420 177.584 0.096 0.000 1.164 33 A CA -0.178 51.931 52.037 0.121 0.000 0.712 33 A CB 1.384 20.429 19.000 0.076 0.000 1.303 33 A HN 1.435 nan 8.150 nan 0.000 0.418 34 G N -2.081 106.759 108.800 0.066 0.000 2.552 34 G HA2 0.563 4.523 3.960 0.000 0.000 0.137 34 G HA3 0.563 4.523 3.960 0.000 0.000 0.137 34 G C 0.896 175.818 174.900 0.036 0.000 1.135 34 G CA 1.196 46.322 45.100 0.044 0.000 1.047 34 G HN 2.208 nan 8.290 nan 0.000 0.501 35 V N -1.512 118.429 119.914 0.045 0.000 1.262 35 V HA -0.194 3.926 4.120 0.000 0.000 0.113 35 V C 1.561 177.671 176.094 0.027 0.000 1.035 35 V CA 2.707 65.038 62.300 0.051 0.000 2.772 35 V CB -1.553 30.314 31.823 0.073 0.000 0.671 35 V HN 2.694 nan 8.190 nan 0.000 0.365 36 G N 1.373 110.210 108.800 0.061 0.000 4.613 36 G HA2 0.543 4.503 3.960 0.000 0.000 0.232 36 G HA3 0.543 4.503 3.960 0.000 0.000 0.232 36 G C -0.872 174.124 174.900 0.161 0.000 0.947 36 G CA 0.208 45.341 45.100 0.055 0.000 0.715 36 G HN 0.680 nan 8.290 nan 0.000 0.518 37 D N 0.779 121.225 120.400 0.078 0.000 2.228 37 D HA 0.401 5.041 4.640 0.000 0.000 0.247 37 D C 0.352 176.694 176.300 0.071 0.000 0.995 37 D CA -0.428 53.644 54.000 0.121 0.000 0.903 37 D CB 2.236 43.088 40.800 0.087 0.000 1.205 37 D HN -0.015 nan 8.370 nan 0.000 0.459 38 I N 1.777 122.420 120.570 0.122 0.000 2.474 38 I HA 0.220 4.390 4.170 0.000 0.000 0.287 38 I C 0.255 176.397 176.117 0.041 0.000 1.048 38 I CA -0.099 61.251 61.300 0.083 0.000 1.383 38 I CB 0.425 38.498 38.000 0.123 0.000 1.412 38 I HN 0.140 nan 8.210 nan 0.000 0.531 39 I N 4.922 125.501 120.570 0.016 0.000 2.686 39 I HA 0.242 4.412 4.170 0.000 0.000 0.295 39 I C -0.003 176.117 176.117 0.005 0.000 1.114 39 I CA -1.247 60.059 61.300 0.010 0.000 1.038 39 I CB 1.917 39.918 38.000 0.002 0.000 1.238 39 I HN 0.376 nan 8.210 nan 0.000 0.420 40 K N 4.243 124.646 120.400 0.006 0.000 2.338 40 K HA 0.392 4.712 4.320 0.000 0.000 0.290 40 K C -0.608 175.992 176.600 -0.001 0.000 1.069 40 K CA -0.002 56.287 56.287 0.003 0.000 0.941 40 K CB 0.089 32.590 32.500 0.002 0.000 1.023 40 K HN 0.463 nan 8.250 nan 0.000 0.477 41 I N 2.196 122.763 120.570 -0.004 0.000 3.062 41 I HA 0.450 4.620 4.170 0.000 0.000 0.316 41 I C -0.600 175.513 176.117 -0.007 0.000 1.041 41 I CA -0.047 61.248 61.300 -0.008 0.000 1.069 41 I CB 2.164 40.156 38.000 -0.013 0.000 1.300 41 I HN 0.626 nan 8.210 nan 0.000 0.518 42 T N 5.223 119.771 114.554 -0.008 0.000 3.223 42 T HA 0.368 4.718 4.350 0.000 0.000 0.334 42 T C -0.501 174.193 174.700 -0.010 0.000 0.940 42 T CA -0.330 61.766 62.100 -0.008 0.000 1.272 42 T CB -0.281 68.584 68.868 -0.006 0.000 0.982 42 T HN 0.299 nan 8.240 nan 0.000 0.512 43 I N 3.026 123.589 120.570 -0.012 0.000 3.214 43 I HA -0.137 4.033 4.170 0.000 0.000 0.332 43 I C 1.546 177.655 176.117 -0.014 0.000 1.225 43 I CA 0.830 62.121 61.300 -0.015 0.000 1.453 43 I CB 0.466 38.457 38.000 -0.014 0.000 1.321 43 I HN 0.387 nan 8.210 nan 0.000 0.518 44 K N 5.059 125.449 120.400 -0.016 0.000 2.399 44 K HA 0.180 4.500 4.320 0.000 0.000 0.196 44 K C 1.094 177.684 176.600 -0.016 0.000 1.103 44 K CA 0.508 56.786 56.287 -0.014 0.000 0.986 44 K CB 0.630 33.122 32.500 -0.014 0.000 0.952 44 K HN 0.633 nan 8.250 nan 0.000 0.541 45 E N 0.269 120.457 120.200 -0.021 0.000 2.538 45 E HA 0.237 4.587 4.350 0.000 0.000 0.188 45 E C -0.291 176.295 176.600 -0.024 0.000 1.014 45 E CA 0.405 56.791 56.400 -0.023 0.000 1.140 45 E CB 0.592 30.275 29.700 -0.029 0.000 1.262 45 E HN 0.083 nan 8.360 nan 0.000 0.488 46 A N 1.253 124.056 122.820 -0.029 0.000 2.459 46 A HA -0.230 4.090 4.320 0.000 0.000 0.685 46 A C -0.167 177.400 177.584 -0.028 0.000 0.157 46 A CA 0.526 52.546 52.037 -0.028 0.000 0.058 46 A CB -1.245 17.743 19.000 -0.020 0.000 3.969 46 A HN 0.349 nan 8.150 nan 0.000 0.548 47 I N 3.018 123.571 120.570 -0.029 0.000 2.797 47 I HA 0.343 4.513 4.170 0.000 0.000 0.310 47 I C -0.260 175.846 176.117 -0.018 0.000 0.990 47 I CA -1.746 59.538 61.300 -0.027 0.000 1.228 47 I CB 1.413 39.394 38.000 -0.031 0.000 1.406 47 I HN 0.756 nan 8.210 nan 0.000 0.534 48 P HA -0.150 nan 4.420 nan 0.000 0.216 48 P C 0.877 178.172 177.300 -0.008 0.000 1.153 48 P CA 1.593 64.687 63.100 -0.011 0.000 0.858 48 P CB 0.261 31.956 31.700 -0.010 0.000 0.789 49 R N -0.767 119.728 120.500 -0.007 0.000 1.855 49 R HA 0.343 4.683 4.340 0.000 0.000 0.168 49 R C 1.445 177.743 176.300 -0.004 0.000 1.791 49 R CA 0.562 56.659 56.100 -0.004 0.000 1.428 49 R CB -1.226 29.074 30.300 -0.001 0.000 1.037 49 R HN 0.178 nan 8.270 nan 0.000 0.483 50 G N 1.061 109.859 108.800 -0.002 0.000 2.668 50 G HA2 -0.384 3.576 3.960 0.000 0.000 0.266 50 G HA3 -0.384 3.576 3.960 0.000 0.000 0.266 50 G C 0.203 175.104 174.900 0.002 0.000 1.328 50 G CA 0.767 45.867 45.100 -0.001 0.000 0.911 50 G HN 0.437 nan 8.290 nan 0.000 0.567 51 K N -1.261 119.141 120.400 0.003 0.000 2.391 51 K HA 0.461 4.781 4.320 0.000 0.000 0.197 51 K C 0.812 177.413 176.600 0.001 0.000 1.087 51 K CA 0.835 57.124 56.287 0.005 0.000 1.012 51 K CB 0.399 32.905 32.500 0.009 0.000 0.925 51 K HN 1.086 nan 8.250 nan 0.000 0.547 52 V N 0.441 120.354 119.914 -0.002 0.000 2.914 52 V HA 0.601 4.721 4.120 0.000 0.000 0.314 52 V C -1.236 174.853 176.094 -0.007 0.000 1.084 52 V CA -1.149 61.148 62.300 -0.004 0.000 0.963 52 V CB 1.691 33.511 31.823 -0.005 0.000 1.025 52 V HN 0.029 nan 8.190 nan 0.000 0.432 53 K N 2.034 122.430 120.400 -0.007 0.000 2.340 53 K HA 0.520 4.840 4.320 0.000 0.000 0.244 53 K C -0.471 176.123 176.600 -0.009 0.000 0.973 53 K CA -0.711 55.571 56.287 -0.009 0.000 0.828 53 K CB 1.933 34.429 32.500 -0.007 0.000 1.226 53 K HN 0.908 nan 8.250 nan 0.000 0.437 54 K N 0.279 120.673 120.400 -0.011 0.000 2.586 54 K HA 0.015 4.335 4.320 0.000 0.000 0.280 54 K C 0.768 177.363 176.600 -0.008 0.000 0.972 54 K CA 1.280 57.561 56.287 -0.010 0.000 1.040 54 K CB -0.678 31.816 32.500 -0.011 0.000 0.870 54 K HN 0.999 nan 8.250 nan 0.000 0.497 55 G N 1.521 110.317 108.800 -0.008 0.000 2.279 55 G HA2 -0.220 3.740 3.960 0.000 0.000 0.223 55 G HA3 -0.220 3.740 3.960 0.000 0.000 0.223 55 G C -0.353 174.544 174.900 -0.005 0.000 1.015 55 G CA 0.175 45.271 45.100 -0.006 0.000 0.621 55 G HN 0.742 nan 8.290 nan 0.000 0.506 56 D N 0.675 121.071 120.400 -0.006 0.000 2.472 56 D HA 0.376 5.016 4.640 0.000 0.000 0.237 56 D C 0.340 176.637 176.300 -0.005 0.000 1.141 56 D CA 0.613 54.610 54.000 -0.005 0.000 0.875 56 D CB 1.750 42.548 40.800 -0.005 0.000 1.192 56 D HN 0.223 nan 8.370 nan 0.000 0.450 57 V N 4.495 124.407 119.914 -0.003 0.000 2.304 57 V HA 0.317 4.437 4.120 0.000 0.000 0.278 57 V C 0.495 176.589 176.094 -0.001 0.000 1.018 57 V CA -0.437 61.861 62.300 -0.003 0.000 0.814 57 V CB 0.461 32.282 31.823 -0.002 0.000 1.021 57 V HN 0.331 nan 8.190 nan 0.000 0.440 58 L N 2.943 124.165 121.223 -0.002 0.000 2.192 58 L HA 0.835 5.175 4.340 0.000 0.000 0.250 58 L C -0.371 176.499 176.870 0.001 0.000 1.114 58 L CA -1.300 53.540 54.840 0.001 0.000 1.065 58 L CB 1.434 43.493 42.059 0.001 0.000 1.609 58 L HN 0.459 nan 8.230 nan 0.000 0.495 59 K N -0.137 120.265 120.400 0.004 0.000 2.395 59 K HA 0.968 5.288 4.320 0.000 0.000 0.247 59 K C -1.271 175.326 176.600 -0.005 0.000 0.973 59 K CA -0.806 55.484 56.287 0.005 0.000 0.828 59 K CB 2.529 35.040 32.500 0.018 0.000 1.272 59 K HN 0.815 nan 8.250 nan 0.000 0.439 60 A N 0.510 123.321 122.820 -0.016 0.000 2.609 60 A HA 0.579 4.899 4.320 0.000 0.000 0.291 60 A C -1.204 176.330 177.584 -0.084 0.000 1.096 60 A CA -0.750 51.258 52.037 -0.048 0.000 0.684 60 A CB 1.534 20.505 19.000 -0.049 0.000 1.282 60 A HN 0.746 nan 8.150 nan 0.000 0.412 61 V N -0.506 119.307 119.914 -0.168 0.000 2.427 61 V HA 0.685 4.805 4.120 0.000 0.000 0.286 61 V C -0.081 175.885 176.094 -0.213 0.000 1.034 61 V CA -0.754 61.377 62.300 -0.282 0.000 0.893 61 V CB 1.033 32.466 31.823 -0.650 0.000 0.982 61 V HN 0.764 nan 8.190 nan 0.000 0.452 62 V N 5.757 125.577 119.914 -0.157 0.000 2.381 62 V HA 0.052 4.172 4.120 0.000 0.000 0.257 62 V C 1.294 177.296 176.094 -0.153 0.000 1.057 62 V CA 0.207 62.436 62.300 -0.119 0.000 1.013 62 V CB 0.484 32.271 31.823 -0.060 0.000 1.069 62 V HN 0.863 nan 8.190 nan 0.000 0.484 63 V N 4.855 124.661 119.914 -0.180 0.000 2.649 63 V HA 0.082 4.202 4.120 0.000 0.000 0.248 63 V C 1.061 176.975 176.094 -0.299 0.000 1.054 63 V CA 1.311 63.484 62.300 -0.212 0.000 1.073 63 V CB -0.318 31.384 31.823 -0.201 0.000 0.699 63 V HN 0.794 nan 8.190 nan 0.000 0.463 64 R N -0.685 119.625 120.500 -0.317 0.000 2.698 64 R HA 0.611 4.951 4.340 0.000 0.000 0.275 64 R C -0.653 175.536 176.300 -0.185 0.000 1.001 64 R CA -0.033 55.783 56.100 -0.474 0.000 0.896 64 R CB 2.298 32.118 30.300 -0.799 0.000 1.218 64 R HN 0.322 nan 8.270 nan 0.000 0.462 65 T N -2.262 112.272 114.554 -0.034 0.000 2.896 65 T HA 0.387 4.737 4.350 0.000 0.000 0.297 65 T C 0.339 175.124 174.700 0.141 0.000 1.108 65 T CA -1.050 61.079 62.100 0.049 0.000 1.004 65 T CB 2.162 71.058 68.868 0.046 0.000 1.159 65 T HN 0.417 nan 8.240 nan 0.000 0.499 66 K N -0.104 120.345 120.400 0.082 0.000 2.116 66 K HA 0.052 4.372 4.320 0.000 0.000 0.203 66 K C 2.060 178.695 176.600 0.059 0.000 1.052 66 K CA 0.412 56.746 56.287 0.078 0.000 0.952 66 K CB -0.037 32.484 32.500 0.036 0.000 0.729 66 K HN 0.306 nan 8.250 nan 0.000 0.446 67 K N 0.369 120.790 120.400 0.036 0.000 2.032 67 K HA -0.079 4.241 4.320 0.000 0.000 0.209 67 K C 1.149 177.771 176.600 0.036 0.000 1.048 67 K CA 1.435 57.730 56.287 0.015 0.000 0.927 67 K CB -0.465 32.030 32.500 -0.010 0.000 0.712 67 K HN 0.402 nan 8.250 nan 0.000 0.441 68 G N -1.208 107.641 108.800 0.082 0.000 2.428 68 G HA2 -0.159 3.801 3.960 0.000 0.000 0.202 68 G HA3 -0.159 3.801 3.960 0.000 0.000 0.202 68 G C -1.276 173.681 174.900 0.095 0.000 1.247 68 G CA -0.419 44.743 45.100 0.104 0.000 1.020 68 G HN 0.101 nan 8.290 nan 0.000 0.529 69 V N 1.020 120.979 119.914 0.076 0.000 2.891 69 V HA 0.725 4.845 4.120 0.000 0.000 0.304 69 V C 0.025 176.142 176.094 0.037 0.000 1.171 69 V CA -0.481 61.860 62.300 0.068 0.000 0.943 69 V CB 1.883 33.767 31.823 0.101 0.000 1.037 69 V HN 1.261 nan 8.190 nan 0.000 0.427 70 R N 3.142 123.660 120.500 0.031 0.000 2.664 70 R HA 0.810 5.150 4.340 0.000 0.000 0.286 70 R C -1.106 175.207 176.300 0.022 0.000 0.967 70 R CA -0.977 55.135 56.100 0.019 0.000 0.933 70 R CB 2.177 32.485 30.300 0.014 0.000 1.146 70 R HN 0.477 nan 8.270 nan 0.000 0.468 71 R N 2.069 122.579 120.500 0.016 0.000 2.637 71 R HA 0.329 4.669 4.340 0.000 0.000 0.291 71 R C -2.010 174.298 176.300 0.012 0.000 0.963 71 R CA -2.244 53.867 56.100 0.017 0.000 0.901 71 R CB 1.411 31.721 30.300 0.018 0.000 1.160 71 R HN 0.440 nan 8.270 nan 0.000 0.457 72 P HA -0.381 nan 4.420 nan 0.000 0.250 72 P C 0.650 177.955 177.300 0.007 0.000 0.758 72 P CA 2.316 65.423 63.100 0.010 0.000 1.066 72 P CB -0.122 31.583 31.700 0.010 0.000 0.792 73 D N -1.172 119.231 120.400 0.005 0.000 2.292 73 D HA -0.189 4.451 4.640 0.000 0.000 0.205 73 D C 1.529 177.830 176.300 0.001 0.000 0.994 73 D CA 2.189 56.191 54.000 0.003 0.000 0.897 73 D CB -1.073 39.727 40.800 0.001 0.000 0.907 73 D HN 0.623 nan 8.370 nan 0.000 0.467 74 G N -0.133 108.669 108.800 0.002 0.000 2.259 74 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 74 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 74 G C 0.358 175.256 174.900 -0.003 0.000 1.001 74 G CA 0.467 45.568 45.100 0.001 0.000 0.627 74 G HN 0.975 nan 8.290 nan 0.000 0.501 75 S N 0.510 116.207 115.700 -0.005 0.000 2.626 75 S HA 0.441 4.911 4.470 0.000 0.000 0.303 75 S C 0.351 174.943 174.600 -0.013 0.000 1.256 75 S CA 0.314 58.507 58.200 -0.012 0.000 1.069 75 S CB 1.640 64.832 63.200 -0.013 0.000 0.807 75 S HN 1.225 nan 8.310 nan 0.000 0.500 76 V N 4.558 124.459 119.914 -0.022 0.000 2.732 76 V HA 0.543 4.663 4.120 0.000 0.000 0.310 76 V C 0.236 176.297 176.094 -0.055 0.000 1.053 76 V CA -0.948 61.337 62.300 -0.025 0.000 0.957 76 V CB 1.502 33.313 31.823 -0.020 0.000 1.018 76 V HN 0.910 nan 8.190 nan 0.000 0.452 77 I N 4.325 124.855 120.570 -0.066 0.000 2.436 77 I HA 0.623 4.793 4.170 0.000 0.000 0.289 77 I C -0.205 175.788 176.117 -0.208 0.000 1.010 77 I CA -0.575 60.629 61.300 -0.161 0.000 1.098 77 I CB 1.718 39.629 38.000 -0.150 0.000 1.266 77 I HN 0.750 nan 8.210 nan 0.000 0.434 78 R N 4.640 124.943 120.500 -0.330 0.000 2.795 78 R HA 0.800 5.140 4.340 0.000 0.000 0.275 78 R C -1.839 174.192 176.300 -0.448 0.000 0.981 78 R CA -0.766 55.189 56.100 -0.241 0.000 0.917 78 R CB 1.716 31.973 30.300 -0.071 0.000 1.202 78 R HN 0.192 nan 8.270 nan 0.000 0.469 79 F N -0.064 119.884 119.950 -0.003 0.000 2.561 79 F HA 0.313 4.840 4.527 0.000 0.000 0.321 79 F C -0.264 175.534 175.800 -0.005 0.000 1.065 79 F CA -1.308 56.691 58.000 -0.002 0.000 0.934 79 F CB 1.675 40.675 39.000 -0.000 0.000 1.215 79 F HN 0.461 nan 8.300 nan 0.000 0.471 80 D N 2.179 122.682 120.400 0.172 0.000 2.619 80 D HA 0.471 5.111 4.640 0.000 0.000 0.224 80 D C 0.397 176.749 176.300 0.086 0.000 1.133 80 D CA 0.250 54.307 54.000 0.094 0.000 1.017 80 D CB 0.346 41.179 40.800 0.056 0.000 1.077 80 D HN 0.852 nan 8.370 nan 0.000 0.503 81 G N 1.060 109.910 108.800 0.085 0.000 2.337 81 G HA2 -0.053 3.907 3.960 0.000 0.000 0.310 81 G HA3 -0.053 3.907 3.960 0.000 0.000 0.310 81 G C -1.390 173.522 174.900 0.020 0.000 1.534 81 G CA -1.094 44.031 45.100 0.041 0.000 0.982 81 G HN 0.140 nan 8.290 nan 0.000 0.672 82 N N 0.602 119.296 118.700 -0.009 0.000 2.501 82 N HA 0.602 5.342 4.740 0.000 0.000 0.245 82 N C 0.059 175.532 175.510 -0.061 0.000 0.974 82 N CA 0.182 53.211 53.050 -0.035 0.000 0.941 82 N CB 1.872 40.347 38.487 -0.020 0.000 1.122 82 N HN 0.983 nan 8.380 nan 0.000 0.507 83 A N 1.176 123.933 122.820 -0.105 0.000 2.337 83 A HA 0.797 5.117 4.320 0.000 0.000 0.331 83 A C 0.150 177.663 177.584 -0.117 0.000 1.137 83 A CA -0.609 51.364 52.037 -0.107 0.000 0.807 83 A CB 0.879 19.804 19.000 -0.126 0.000 1.250 83 A HN 0.812 nan 8.150 nan 0.000 0.468 84 C N -0.605 118.638 119.300 -0.095 0.000 3.323 84 C HA 0.879 5.339 4.460 0.000 0.000 0.324 84 C C -1.093 173.846 174.990 -0.086 0.000 1.428 84 C CA -0.674 58.284 59.018 -0.101 0.000 1.368 84 C CB 0.849 28.540 27.740 -0.083 0.000 1.731 84 C HN 0.801 nan 8.230 nan 0.000 0.455 85 V N 2.530 122.382 119.914 -0.103 0.000 2.483 85 V HA 0.432 4.552 4.120 0.000 0.000 0.297 85 V C -0.004 176.049 176.094 -0.069 0.000 1.027 85 V CA -0.316 61.938 62.300 -0.078 0.000 0.855 85 V CB 1.505 33.274 31.823 -0.091 0.000 0.995 85 V HN 0.871 nan 8.190 nan 0.000 0.424 86 L N 6.021 127.221 121.223 -0.039 0.000 2.456 86 L HA 0.511 4.851 4.340 0.000 0.000 0.272 86 L C -0.498 176.363 176.870 -0.016 0.000 1.189 86 L CA 0.035 54.860 54.840 -0.025 0.000 0.846 86 L CB -0.017 42.033 42.059 -0.015 0.000 1.111 86 L HN 0.446 nan 8.230 nan 0.000 0.475 87 L N 1.387 122.607 121.223 -0.006 0.000 2.388 87 L HA 0.425 4.765 4.340 0.000 0.000 0.264 87 L C 0.055 176.936 176.870 0.019 0.000 0.998 87 L CA -0.842 54.006 54.840 0.013 0.000 0.817 87 L CB 1.639 43.716 42.059 0.030 0.000 1.338 87 L HN 0.622 nan 8.230 nan 0.000 0.414 88 N N 1.488 120.203 118.700 0.024 0.000 2.301 88 N HA -0.134 4.606 4.740 0.000 0.000 0.267 88 N C 0.338 175.862 175.510 0.023 0.000 1.304 88 N CA 0.394 53.457 53.050 0.021 0.000 0.851 88 N CB 0.633 39.133 38.487 0.022 0.000 1.070 88 N HN 0.898 nan 8.380 nan 0.000 0.483 89 N N 3.839 122.549 118.700 0.017 0.000 2.018 89 N HA -0.304 4.436 4.740 0.000 0.000 0.196 89 N C 1.728 177.249 175.510 0.018 0.000 1.043 89 N CA 1.682 54.742 53.050 0.016 0.000 0.856 89 N CB -0.148 38.346 38.487 0.011 0.000 1.042 89 N HN 0.699 nan 8.380 nan 0.000 0.423 90 N N -0.494 118.215 118.700 0.014 0.000 2.037 90 N HA -0.132 4.608 4.740 0.000 0.000 0.196 90 N C -0.376 175.143 175.510 0.015 0.000 1.034 90 N CA 1.299 54.356 53.050 0.013 0.000 0.861 90 N CB -0.011 38.483 38.487 0.010 0.000 1.039 90 N HN 0.097 nan 8.380 nan 0.000 0.427 91 S N 1.037 116.749 115.700 0.020 0.000 2.472 91 S HA 0.171 4.641 4.470 0.000 0.000 0.191 91 S C -1.115 173.506 174.600 0.034 0.000 1.244 91 S CA -0.638 57.575 58.200 0.022 0.000 1.227 91 S CB 0.800 64.010 63.200 0.015 0.000 1.381 91 S HN 0.317 nan 8.310 nan 0.000 0.394 92 E N 1.414 121.643 120.200 0.048 0.000 3.900 92 E HA -0.223 4.127 4.350 0.000 0.000 0.233 92 E C -0.330 176.316 176.600 0.078 0.000 1.517 92 E CA 0.822 57.269 56.400 0.079 0.000 2.421 92 E CB -0.516 29.241 29.700 0.096 0.000 2.116 92 E HN 0.563 nan 8.360 nan 0.000 0.445 93 Q N -1.299 118.571 119.800 0.116 0.000 3.227 93 Q HA -0.118 4.222 4.340 0.000 0.000 0.026 93 Q C -2.259 173.779 176.000 0.063 0.000 1.706 93 Q CA 1.062 56.924 55.803 0.098 0.000 0.243 93 Q CB -1.274 27.503 28.738 0.065 0.000 0.584 93 Q HN 0.446 nan 8.270 nan 0.000 0.322 94 P HA 0.019 nan 4.420 nan 0.000 0.270 94 P C 0.549 177.862 177.300 0.022 0.000 1.221 94 P CA 0.034 63.148 63.100 0.022 0.000 0.788 94 P CB 0.522 32.231 31.700 0.015 0.000 0.904 95 I N -0.664 119.916 120.570 0.017 0.000 4.312 95 I HA 0.326 4.496 4.170 0.000 0.000 0.324 95 I C 0.936 177.065 176.117 0.021 0.000 1.298 95 I CA 0.141 61.451 61.300 0.017 0.000 1.231 95 I CB -0.095 37.913 38.000 0.014 0.000 1.152 95 I HN 0.373 nan 8.210 nan 0.000 0.421 96 G N -0.387 108.428 108.800 0.026 0.000 2.507 96 G HA2 0.272 4.232 3.960 0.000 0.000 0.271 96 G HA3 0.272 4.232 3.960 0.000 0.000 0.271 96 G C 0.611 175.531 174.900 0.033 0.000 1.189 96 G CA 0.448 45.573 45.100 0.041 0.000 0.859 96 G HN 0.133 nan 8.290 nan 0.000 0.542 97 T N -0.439 114.138 114.554 0.038 0.000 3.067 97 T HA 0.165 4.515 4.350 0.000 0.000 0.257 97 T C 0.775 175.470 174.700 -0.008 0.000 1.105 97 T CA 0.521 62.631 62.100 0.016 0.000 1.104 97 T CB -0.166 68.713 68.868 0.018 0.000 0.925 97 T HN 0.313 nan 8.240 nan 0.000 0.498 98 R N 0.344 120.845 120.500 0.001 0.000 2.725 98 R HA 0.566 4.906 4.340 0.000 0.000 0.277 98 R C -1.650 174.601 176.300 -0.082 0.000 0.987 98 R CA -0.814 55.220 56.100 -0.110 0.000 0.901 98 R CB 1.357 31.505 30.300 -0.253 0.000 1.207 98 R HN 0.146 nan 8.270 nan 0.000 0.463 99 I N 2.521 122.983 120.570 -0.181 0.000 2.389 99 I HA 0.377 4.547 4.170 0.000 0.000 0.288 99 I C -0.698 175.313 176.117 -0.176 0.000 0.999 99 I CA -0.359 60.905 61.300 -0.060 0.000 1.129 99 I CB 0.862 38.837 38.000 -0.042 0.000 1.288 99 I HN 0.334 nan 8.210 nan 0.000 0.444 100 F N 4.013 123.945 119.950 -0.032 0.000 2.422 100 F HA 0.774 5.301 4.527 0.000 0.000 0.333 100 F C 0.954 176.733 175.800 -0.034 0.000 1.095 100 F CA -0.857 57.128 58.000 -0.025 0.000 1.038 100 F CB 1.308 40.294 39.000 -0.023 0.000 1.156 100 F HN 0.652 nan 8.300 nan 0.000 0.483 101 G N 2.738 111.622 108.800 0.140 0.000 2.722 101 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 101 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 101 G C -3.132 171.792 174.900 0.040 0.000 1.282 101 G CA -1.502 43.646 45.100 0.081 0.000 0.817 101 G HN 0.515 nan 8.290 nan 0.000 0.605 102 P HA 0.432 nan 4.420 nan 0.000 0.271 102 P C 0.728 178.066 177.300 0.064 0.000 1.220 102 P CA 0.324 63.485 63.100 0.101 0.000 0.768 102 P CB 1.371 33.180 31.700 0.181 0.000 0.848 103 V N 1.170 121.108 119.914 0.039 0.000 3.406 103 V HA 0.783 4.903 4.120 0.000 0.000 0.305 103 V C 0.246 176.404 176.094 0.107 0.000 1.136 103 V CA -0.521 61.773 62.300 -0.011 0.000 1.011 103 V CB 1.033 32.838 31.823 -0.029 0.000 1.221 103 V HN 0.697 nan 8.190 nan 0.000 0.454 104 T N -0.526 114.082 114.554 0.088 0.000 2.925 104 T HA 0.477 4.827 4.350 0.000 0.000 0.285 104 T C 0.796 175.551 174.700 0.090 0.000 1.021 104 T CA -0.569 61.616 62.100 0.142 0.000 1.042 104 T CB 1.567 70.539 68.868 0.173 0.000 1.037 104 T HN 1.040 nan 8.240 nan 0.000 0.481 105 R N 0.874 121.425 120.500 0.085 0.000 2.369 105 R HA 0.018 4.358 4.340 0.000 0.000 0.200 105 R C 0.379 176.722 176.300 0.071 0.000 1.046 105 R CA 0.658 56.798 56.100 0.067 0.000 1.057 105 R CB -0.878 29.454 30.300 0.054 0.000 0.888 105 R HN 0.708 nan 8.270 nan 0.000 0.474 106 E N 0.455 120.705 120.200 0.083 0.000 2.358 106 E HA 0.034 4.384 4.350 0.000 0.000 0.195 106 E C 0.664 177.337 176.600 0.122 0.000 1.010 106 E CA 0.398 56.852 56.400 0.090 0.000 0.856 106 E CB 0.049 29.804 29.700 0.091 0.000 0.795 106 E HN 0.186 nan 8.360 nan 0.000 0.504 107 L N 0.362 121.659 121.223 0.124 0.000 2.653 107 L HA 0.125 4.465 4.340 0.000 0.000 0.231 107 L C 0.938 177.909 176.870 0.167 0.000 1.153 107 L CA 0.268 55.225 54.840 0.194 0.000 0.933 107 L CB -0.150 41.981 42.059 0.120 0.000 1.175 107 L HN 0.014 nan 8.230 nan 0.000 0.473 108 R N -0.333 120.230 120.500 0.104 0.000 4.054 108 R HA 0.166 4.506 4.340 0.000 0.000 0.227 108 R C 0.183 176.514 176.300 0.052 0.000 1.902 108 R CA 0.141 56.283 56.100 0.072 0.000 1.590 108 R CB -0.816 29.513 30.300 0.050 0.000 1.245 108 R HN 0.282 nan 8.270 nan 0.000 0.647 109 S N -0.907 114.829 115.700 0.060 0.000 2.578 109 S HA 0.194 4.664 4.470 0.000 0.000 0.283 109 S C 0.537 175.116 174.600 -0.035 0.000 1.195 109 S CA -0.936 57.252 58.200 -0.020 0.000 1.050 109 S CB 1.975 65.108 63.200 -0.113 0.000 1.012 109 S HN 0.340 nan 8.310 nan 0.000 0.511 110 E N 1.657 121.823 120.200 -0.057 0.000 2.169 110 E HA -0.232 4.118 4.350 0.000 0.000 0.202 110 E C 1.957 178.527 176.600 -0.050 0.000 1.016 110 E CA 2.120 58.492 56.400 -0.045 0.000 0.817 110 E CB -0.092 29.577 29.700 -0.052 0.000 0.736 110 E HN 0.747 nan 8.360 nan 0.000 0.462 111 K N 0.207 120.531 120.400 -0.128 0.000 2.005 111 K HA -0.055 4.265 4.320 0.000 0.000 0.206 111 K C 1.557 178.194 176.600 0.061 0.000 1.044 111 K CA 1.067 57.284 56.287 -0.117 0.000 0.942 111 K CB -0.845 31.463 32.500 -0.319 0.000 0.727 111 K HN 0.225 nan 8.250 nan 0.000 0.439 112 F N 1.699 121.650 119.950 0.002 0.000 2.712 112 F HA 0.071 4.598 4.527 0.000 0.000 0.297 112 F C 1.835 177.635 175.800 0.001 0.000 1.278 112 F CA -0.707 57.294 58.000 0.001 0.000 1.441 112 F CB -0.073 38.928 39.000 0.002 0.000 1.063 112 F HN -0.066 nan 8.300 nan 0.000 0.511 113 M N 0.333 120.027 119.600 0.156 0.000 2.191 113 M HA -0.126 4.354 4.480 0.000 0.000 0.262 113 M C 2.326 178.668 176.300 0.069 0.000 1.083 113 M CA 1.376 56.729 55.300 0.088 0.000 1.154 113 M CB -0.854 31.774 32.600 0.048 0.000 1.344 113 M HN 0.140 nan 8.290 nan 0.000 0.431 114 K N 0.367 120.807 120.400 0.066 0.000 2.366 114 K HA -0.202 4.118 4.320 0.000 0.000 0.202 114 K C 1.814 178.432 176.600 0.029 0.000 1.045 114 K CA 1.110 57.422 56.287 0.042 0.000 0.934 114 K CB -0.112 32.414 32.500 0.043 0.000 0.746 114 K HN 0.393 nan 8.250 nan 0.000 0.470 115 I N 0.112 120.705 120.570 0.039 0.000 2.512 115 I HA -0.122 4.048 4.170 0.000 0.000 0.247 115 I C 1.569 177.690 176.117 0.007 0.000 1.094 115 I CA 0.555 61.861 61.300 0.010 0.000 1.427 115 I CB -0.063 37.930 38.000 -0.012 0.000 1.149 115 I HN 0.086 nan 8.210 nan 0.000 0.438 116 I N 1.017 121.603 120.570 0.027 0.000 2.908 116 I HA -0.159 4.011 4.170 0.000 0.000 0.271 116 I C 1.712 177.838 176.117 0.014 0.000 1.275 116 I CA 1.380 62.695 61.300 0.024 0.000 1.446 116 I CB -1.523 36.503 38.000 0.043 0.000 1.092 116 I HN 0.290 nan 8.210 nan 0.000 0.482 117 S N -0.353 115.352 115.700 0.010 0.000 2.618 117 S HA 0.536 5.006 4.470 0.000 0.000 0.242 117 S C 0.072 174.664 174.600 -0.014 0.000 0.972 117 S CA -0.544 57.656 58.200 0.001 0.000 1.004 117 S CB -0.562 62.642 63.200 0.006 0.000 0.778 117 S HN 0.246 nan 8.310 nan 0.000 0.459 118 L N 1.274 122.483 121.223 -0.024 0.000 2.356 118 L HA 0.732 5.072 4.340 0.000 0.000 0.277 118 L C 1.040 177.876 176.870 -0.056 0.000 0.996 118 L CA 0.082 54.893 54.840 -0.049 0.000 0.822 118 L CB 1.245 43.264 42.059 -0.067 0.000 1.256 118 L HN 0.201 nan 8.230 nan 0.000 0.413 119 A N 4.020 126.801 122.820 -0.066 0.000 2.349 119 A HA -0.346 3.974 4.320 0.000 0.000 0.298 119 A C -0.558 177.004 177.584 -0.037 0.000 4.354 119 A CA 2.407 54.407 52.037 -0.061 0.000 1.012 119 A CB -2.993 15.947 19.000 -0.100 0.000 0.485 119 A HN 0.755 nan 8.150 nan 0.000 0.412 120 P HA -0.162 nan 4.420 nan 0.000 0.242 120 P C 0.536 177.845 177.300 0.014 0.000 0.919 120 P CA 2.033 65.132 63.100 -0.003 0.000 1.082 120 P CB -0.151 31.551 31.700 0.003 0.000 0.714 121 E N -3.960 116.259 120.200 0.032 0.000 2.377 121 E HA 0.490 4.840 4.350 0.000 0.000 0.266 121 E C -0.737 175.894 176.600 0.053 0.000 1.111 121 E CA -1.116 55.308 56.400 0.039 0.000 0.889 121 E CB 0.659 30.386 29.700 0.045 0.000 1.644 121 E HN 0.012 nan 8.360 nan 0.000 0.464 122 V N 0.000 119.946 119.914 0.053 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.336 62.300 0.060 0.000 1.235 122 V CB 0.000 31.876 31.823 0.089 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556