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 2au7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDQFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVTRCRPV GVLKMTDEAG DATA SEQUENCE EDAKLVAVPH SKLSKEYDHI KDVNDLPELL KAQIAHFFEH YKDLEKGKWV DATA SEQUENCE KVEGWENAEA AKAEIVASFE RAKNK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.207 63.200 0.011 0.000 0.593 2 L N 0.858 122.077 121.223 -0.008 0.000 2.265 2 L HA 0.010 4.350 4.340 -0.000 0.000 0.215 2 L C 2.083 178.948 176.870 -0.008 0.000 1.117 2 L CA 0.950 55.780 54.840 -0.016 0.000 0.782 2 L CB -0.747 41.318 42.059 0.009 0.000 0.914 2 L HN 0.592 nan 8.230 nan 0.000 0.441 3 L N -0.607 120.621 121.223 0.008 0.000 2.275 3 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 3 L C 1.252 178.123 176.870 0.001 0.000 1.119 3 L CA 1.221 56.063 54.840 0.004 0.000 0.790 3 L CB -0.534 41.540 42.059 0.024 0.000 0.919 3 L HN 0.413 nan 8.230 nan 0.000 0.443 4 N N -1.396 117.316 118.700 0.021 0.000 2.280 4 N HA 0.077 4.816 4.740 -0.000 0.000 0.192 4 N C -0.016 175.530 175.510 0.061 0.000 1.109 4 N CA -0.243 52.851 53.050 0.074 0.000 0.855 4 N CB 0.675 39.192 38.487 0.050 0.000 0.974 4 N HN -0.039 nan 8.380 nan 0.000 0.482 5 V N 2.613 122.512 119.914 -0.025 0.000 2.637 5 V HA 0.135 4.255 4.120 -0.000 0.000 0.296 5 V C -1.849 174.283 176.094 0.063 0.000 1.046 5 V CA -1.456 60.814 62.300 -0.050 0.000 1.066 5 V CB 0.869 32.611 31.823 -0.134 0.000 0.968 5 V HN 0.026 nan 8.190 nan 0.000 0.483 6 P HA 0.112 nan 4.420 nan 0.000 0.270 6 P C 0.492 178.002 177.300 0.350 0.000 1.223 6 P CA 0.043 63.345 63.100 0.336 0.000 0.785 6 P CB 0.590 32.487 31.700 0.329 0.000 0.923 7 A N 1.726 124.780 122.820 0.390 0.000 1.940 7 A HA 0.231 4.551 4.320 -0.000 0.000 0.219 7 A C 1.086 178.743 177.584 0.121 0.000 1.176 7 A CA 2.040 54.236 52.037 0.264 0.000 0.631 7 A CB -1.206 17.992 19.000 0.330 0.000 0.814 7 A HN 0.717 nan 8.150 nan 0.000 0.446 8 G N -3.049 105.787 108.800 0.060 0.000 2.387 8 G HA2 0.390 4.350 3.960 -0.000 0.000 0.294 8 G HA3 0.390 4.350 3.960 -0.000 0.000 0.294 8 G C -0.013 174.747 174.900 -0.233 0.000 1.509 8 G CA -0.058 44.882 45.100 -0.266 0.000 0.806 8 G HN -0.003 nan 8.290 nan 0.000 0.546 9 K N -0.935 119.210 120.400 -0.424 0.000 2.097 9 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 9 K C 0.030 176.542 176.600 -0.147 0.000 1.050 9 K CA 1.458 57.622 56.287 -0.205 0.000 0.938 9 K CB 0.204 32.569 32.500 -0.224 0.000 0.718 9 K HN 0.363 nan 8.250 nan 0.000 0.442 10 D N 0.045 120.339 120.400 -0.177 0.000 2.752 10 D HA 0.130 4.770 4.640 -0.000 0.000 0.242 10 D C -1.394 174.817 176.300 -0.148 0.000 1.295 10 D CA -0.346 53.575 54.000 -0.132 0.000 0.846 10 D CB 0.160 40.907 40.800 -0.089 0.000 1.454 10 D HN -0.201 nan 8.370 nan 0.000 0.535 11 L N 2.840 123.943 121.223 -0.199 0.000 2.483 11 L HA 0.304 4.644 4.340 -0.000 0.000 0.276 11 L C -0.919 175.856 176.870 -0.158 0.000 1.213 11 L CA -0.599 54.116 54.840 -0.208 0.000 0.843 11 L CB 0.439 42.285 42.059 -0.354 0.000 1.107 11 L HN 0.279 nan 8.230 nan 0.000 0.487 12 P HA 0.018 nan 4.420 nan 0.000 0.261 12 P C 0.633 177.892 177.300 -0.069 0.000 1.268 12 P CA 0.188 63.233 63.100 -0.092 0.000 0.833 12 P CB 0.617 32.283 31.700 -0.057 0.000 1.231 13 E N 0.718 120.879 120.200 -0.064 0.000 2.299 13 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 13 E C -0.023 176.558 176.600 -0.033 0.000 0.998 13 E CA 0.518 56.892 56.400 -0.042 0.000 0.851 13 E CB -0.235 29.446 29.700 -0.032 0.000 0.795 13 E HN -0.038 nan 8.360 nan 0.000 0.492 14 D N 0.358 120.718 120.400 -0.066 0.000 2.421 14 D HA 0.217 4.857 4.640 -0.000 0.000 0.254 14 D C -0.659 175.507 176.300 -0.225 0.000 1.238 14 D CA -0.561 53.389 54.000 -0.083 0.000 0.919 14 D CB 0.247 41.004 40.800 -0.071 0.000 1.152 14 D HN 0.249 nan 8.370 nan 0.000 0.552 15 I N -0.728 119.708 120.570 -0.223 0.000 2.957 15 I HA 0.644 4.814 4.170 -0.000 0.000 0.310 15 I C -1.269 174.652 176.117 -0.326 0.000 1.063 15 I CA -0.993 60.156 61.300 -0.252 0.000 1.033 15 I CB 1.878 39.813 38.000 -0.109 0.000 1.230 15 I HN -0.014 nan 8.210 nan 0.000 0.447 16 Y N 2.605 122.871 120.300 -0.057 0.000 2.360 16 Y HA 0.646 5.196 4.550 -0.000 0.000 0.337 16 Y C -0.170 175.659 175.900 -0.117 0.000 1.039 16 Y CA -1.047 57.004 58.100 -0.082 0.000 1.109 16 Y CB 2.024 40.436 38.460 -0.080 0.000 1.201 16 Y HN 0.267 nan 8.280 nan 0.000 0.458 17 V N 4.389 124.317 119.914 0.025 0.000 2.409 17 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 17 V C -0.472 175.493 176.094 -0.214 0.000 1.020 17 V CA -1.053 61.173 62.300 -0.123 0.000 0.848 17 V CB 1.562 33.322 31.823 -0.105 0.000 0.990 17 V HN 0.518 nan 8.190 nan 0.000 0.430 18 V N 6.196 125.843 119.914 -0.445 0.000 2.432 18 V HA 0.311 4.430 4.120 -0.000 0.000 0.271 18 V C 0.232 176.079 176.094 -0.413 0.000 1.046 18 V CA -0.328 61.668 62.300 -0.507 0.000 0.945 18 V CB 1.118 32.426 31.823 -0.859 0.000 0.992 18 V HN 0.544 nan 8.190 nan 0.000 0.471 19 I N 4.801 125.244 120.570 -0.213 0.000 2.371 19 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 19 I C 1.120 177.199 176.117 -0.062 0.000 1.028 19 I CA 0.281 61.507 61.300 -0.122 0.000 1.345 19 I CB 1.227 39.181 38.000 -0.075 0.000 1.407 19 I HN 0.750 nan 8.210 nan 0.000 0.501 20 E N 5.218 125.417 120.200 -0.003 0.000 2.244 20 E HA 0.286 4.635 4.350 -0.000 0.000 0.196 20 E C -0.166 176.468 176.600 0.057 0.000 0.939 20 E CA 0.579 57.018 56.400 0.064 0.000 0.884 20 E CB 0.748 30.545 29.700 0.163 0.000 0.850 20 E HN 0.477 nan 8.360 nan 0.000 0.481 21 I N 2.047 122.643 120.570 0.043 0.000 2.478 21 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 21 I C -2.634 173.501 176.117 0.031 0.000 1.042 21 I CA -2.698 58.620 61.300 0.030 0.000 1.067 21 I CB 2.140 40.044 38.000 -0.161 0.000 1.233 21 I HN -0.234 nan 8.210 nan 0.000 0.431 22 P HA 0.160 nan 4.420 nan 0.000 0.272 22 P C -0.368 176.980 177.300 0.079 0.000 1.230 22 P CA -0.350 62.781 63.100 0.051 0.000 0.788 22 P CB 0.607 32.332 31.700 0.043 0.000 0.949 23 A N 2.055 124.923 122.820 0.080 0.000 2.531 23 A HA 0.085 4.405 4.320 -0.000 0.000 0.236 23 A C 0.821 178.437 177.584 0.054 0.000 1.062 23 A CA 0.276 52.368 52.037 0.093 0.000 0.760 23 A CB -1.294 17.752 19.000 0.077 0.000 0.995 23 A HN 0.766 nan 8.150 nan 0.000 0.501 24 N N -0.788 117.941 118.700 0.049 0.000 2.700 24 N HA -0.101 4.639 4.740 -0.000 0.000 0.265 24 N C -0.066 175.354 175.510 -0.150 0.000 0.975 24 N CA 0.921 53.853 53.050 -0.197 0.000 0.800 24 N CB -0.958 37.348 38.487 -0.302 0.000 0.908 24 N HN 1.146 nan 8.380 nan 0.000 0.551 25 A N 0.608 123.423 122.820 -0.008 0.000 2.248 25 A HA 0.544 4.864 4.320 -0.000 0.000 0.316 25 A C 0.067 177.705 177.584 0.091 0.000 1.101 25 A CA -0.563 51.506 52.037 0.054 0.000 0.875 25 A CB 0.505 19.571 19.000 0.109 0.000 1.207 25 A HN 0.476 nan 8.150 nan 0.000 0.504 26 D N 0.799 121.268 120.400 0.115 0.000 2.368 26 D HA 0.289 4.929 4.640 -0.000 0.000 0.240 26 D C -2.053 174.362 176.300 0.192 0.000 1.169 26 D CA -0.738 53.347 54.000 0.142 0.000 0.906 26 D CB 0.273 41.155 40.800 0.137 0.000 1.187 26 D HN 0.246 nan 8.370 nan 0.000 0.435 27 P HA 0.246 nan 4.420 nan 0.000 0.225 27 P C -0.567 176.841 177.300 0.180 0.000 1.813 27 P CA 0.067 63.305 63.100 0.230 0.000 1.013 27 P CB -0.374 31.461 31.700 0.225 0.000 1.961 28 I N 0.979 121.612 120.570 0.105 0.000 2.418 28 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 28 I C 0.520 176.531 176.117 -0.176 0.000 1.008 28 I CA -0.888 60.326 61.300 -0.144 0.000 1.104 28 I CB 2.511 40.318 38.000 -0.321 0.000 1.264 28 I HN -0.085 nan 8.210 nan 0.000 0.438 29 K N 6.500 126.786 120.400 -0.191 0.000 2.262 29 K HA 0.390 4.710 4.320 -0.000 0.000 0.282 29 K C -1.485 174.978 176.600 -0.229 0.000 1.066 29 K CA -0.312 55.928 56.287 -0.078 0.000 0.901 29 K CB 0.633 33.192 32.500 0.099 0.000 1.089 29 K HN 0.379 nan 8.250 nan 0.000 0.476 30 Y N 1.774 122.062 120.300 -0.020 0.000 2.419 30 Y HA 0.301 4.850 4.550 -0.000 0.000 0.328 30 Y C 0.123 176.056 175.900 0.054 0.000 1.162 30 Y CA -0.519 57.588 58.100 0.011 0.000 1.174 30 Y CB 1.678 40.146 38.460 0.013 0.000 1.228 30 Y HN 0.573 nan 8.280 nan 0.000 0.473 31 E N 2.065 122.413 120.200 0.246 0.000 2.292 31 E HA 0.371 4.721 4.350 -0.000 0.000 0.272 31 E C -1.511 175.176 176.600 0.145 0.000 0.881 31 E CA -0.768 55.721 56.400 0.149 0.000 0.754 31 E CB 1.413 31.149 29.700 0.060 0.000 1.201 31 E HN 0.483 nan 8.360 nan 0.000 0.425 32 I N 3.218 123.846 120.570 0.097 0.000 2.533 32 I HA 0.027 4.196 4.170 -0.000 0.000 0.284 32 I C 0.251 176.346 176.117 -0.036 0.000 1.109 32 I CA 0.114 61.466 61.300 0.087 0.000 1.412 32 I CB 0.439 38.525 38.000 0.143 0.000 1.396 32 I HN 0.653 nan 8.210 nan 0.000 0.543 33 D N 6.081 126.463 120.400 -0.030 0.000 2.343 33 D HA 0.036 4.676 4.640 -0.000 0.000 0.255 33 D C 1.371 177.602 176.300 -0.115 0.000 1.187 33 D CA -0.227 53.654 54.000 -0.198 0.000 0.875 33 D CB 0.852 41.416 40.800 -0.393 0.000 1.136 33 D HN 0.511 nan 8.370 nan 0.000 0.469 34 K N 3.042 123.356 120.400 -0.144 0.000 2.515 34 K HA -0.104 4.216 4.320 -0.000 0.000 0.196 34 K C 0.551 177.113 176.600 -0.063 0.000 1.038 34 K CA 0.862 57.091 56.287 -0.098 0.000 0.967 34 K CB 0.252 32.687 32.500 -0.109 0.000 0.780 34 K HN 0.384 nan 8.250 nan 0.000 0.483 35 E N 1.319 121.477 120.200 -0.070 0.000 2.094 35 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 35 E C 2.135 178.737 176.600 0.002 0.000 0.950 35 E CA 1.453 57.832 56.400 -0.036 0.000 0.842 35 E CB 0.073 29.743 29.700 -0.050 0.000 0.816 35 E HN 0.454 nan 8.360 nan 0.000 0.465 36 S N -0.817 114.897 115.700 0.024 0.000 2.503 36 S HA 0.204 4.673 4.470 -0.000 0.000 0.217 36 S C 1.681 176.326 174.600 0.075 0.000 0.999 36 S CA 0.785 59.030 58.200 0.074 0.000 0.914 36 S CB 0.525 63.822 63.200 0.161 0.000 0.782 36 S HN 0.344 nan 8.310 nan 0.000 0.520 37 G N 1.095 109.934 108.800 0.064 0.000 2.184 37 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.264 37 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.264 37 G C 0.262 175.224 174.900 0.103 0.000 0.975 37 G CA 0.100 45.240 45.100 0.067 0.000 0.642 37 G HN 1.267 nan 8.290 nan 0.000 0.536 38 A N -0.429 122.495 122.820 0.174 0.000 2.302 38 A HA 0.778 5.098 4.320 -0.000 0.000 0.285 38 A C 0.230 177.986 177.584 0.286 0.000 1.105 38 A CA -0.315 51.840 52.037 0.196 0.000 0.816 38 A CB 0.943 20.062 19.000 0.198 0.000 1.067 38 A HN 1.237 nan 8.150 nan 0.000 0.489 39 L N 1.793 123.120 121.223 0.174 0.000 2.369 39 L HA 0.468 4.807 4.340 -0.000 0.000 0.279 39 L C -1.201 175.846 176.870 0.296 0.000 1.108 39 L CA 0.478 55.436 54.840 0.197 0.000 0.852 39 L CB -0.491 41.569 42.059 0.003 0.000 1.169 39 L HN 0.502 nan 8.230 nan 0.000 0.452 40 F N 3.799 123.829 119.950 0.134 0.000 2.458 40 F HA 0.430 4.957 4.527 -0.000 0.000 0.330 40 F C 0.151 176.038 175.800 0.145 0.000 1.082 40 F CA -0.808 57.266 58.000 0.123 0.000 0.995 40 F CB 1.550 40.584 39.000 0.057 0.000 1.170 40 F HN 0.027 nan 8.300 nan 0.000 0.478 41 V N 2.769 122.788 119.914 0.174 0.000 2.529 41 V HA -0.059 4.061 4.120 -0.000 0.000 0.292 41 V C 0.491 176.543 176.094 -0.071 0.000 1.028 41 V CA 0.455 62.653 62.300 -0.171 0.000 1.074 41 V CB 0.860 32.454 31.823 -0.382 0.000 0.958 41 V HN 0.862 nan 8.190 nan 0.000 0.481 42 D N 2.808 123.128 120.400 -0.133 0.000 2.338 42 D HA 0.098 4.738 4.640 -0.000 0.000 0.224 42 D C 0.632 176.880 176.300 -0.087 0.000 0.967 42 D CA 0.541 54.511 54.000 -0.050 0.000 0.896 42 D CB 0.545 41.352 40.800 0.010 0.000 1.028 42 D HN 0.577 nan 8.370 nan 0.000 0.493 43 Q N -0.974 118.714 119.800 -0.188 0.000 2.386 43 Q HA 0.312 4.652 4.340 -0.000 0.000 0.274 43 Q C -1.867 173.956 176.000 -0.295 0.000 1.011 43 Q CA -0.458 55.270 55.803 -0.126 0.000 0.867 43 Q CB 1.056 29.805 28.738 0.019 0.000 1.409 43 Q HN 0.008 nan 8.270 nan 0.000 0.395 44 F N 3.215 123.167 119.950 0.004 0.000 2.404 44 F HA 0.389 4.915 4.527 -0.000 0.000 0.359 44 F C 0.516 176.343 175.800 0.046 0.000 1.134 44 F CA -0.302 57.706 58.000 0.012 0.000 1.160 44 F CB 0.471 39.474 39.000 0.006 0.000 1.186 44 F HN 0.401 nan 8.300 nan 0.000 0.526 45 M N 2.258 121.976 119.600 0.197 0.000 2.249 45 M HA 0.023 4.503 4.480 -0.000 0.000 0.340 45 M C 1.332 177.721 176.300 0.147 0.000 1.166 45 M CA 0.304 55.710 55.300 0.177 0.000 1.115 45 M CB 0.664 33.396 32.600 0.219 0.000 1.606 45 M HN 0.718 nan 8.290 nan 0.000 0.448 46 S N -0.898 114.858 115.700 0.094 0.000 2.503 46 S HA 0.049 4.519 4.470 -0.000 0.000 0.215 46 S C 0.736 175.366 174.600 0.050 0.000 1.003 46 S CA 0.063 58.302 58.200 0.065 0.000 0.910 46 S CB -0.460 62.762 63.200 0.036 0.000 0.790 46 S HN 0.811 nan 8.310 nan 0.000 0.514 47 T N -0.037 114.547 114.554 0.049 0.000 2.918 47 T HA 0.731 5.080 4.350 -0.000 0.000 0.283 47 T C 0.130 174.879 174.700 0.081 0.000 1.001 47 T CA -0.428 61.698 62.100 0.043 0.000 1.041 47 T CB 1.525 70.397 68.868 0.006 0.000 1.028 47 T HN 0.264 nan 8.240 nan 0.000 0.511 48 A N 3.253 126.120 122.820 0.079 0.000 3.091 48 A HA 0.550 4.870 4.320 -0.000 0.000 0.264 48 A C 0.219 177.888 177.584 0.142 0.000 1.673 48 A CA -0.637 51.468 52.037 0.113 0.000 1.362 48 A CB -1.073 17.984 19.000 0.095 0.000 1.137 48 A HN 0.834 nan 8.150 nan 0.000 0.617 49 M N 0.638 120.336 119.600 0.163 0.000 2.658 49 M HA 0.728 5.208 4.480 -0.000 0.000 0.295 49 M C -0.940 175.527 176.300 0.278 0.000 1.248 49 M CA -0.684 54.711 55.300 0.159 0.000 0.843 49 M CB 2.346 35.001 32.600 0.092 0.000 1.749 49 M HN 0.536 nan 8.290 nan 0.000 0.464 50 F N -1.132 118.915 119.950 0.161 0.000 2.588 50 F HA 0.640 5.167 4.527 -0.000 0.000 0.310 50 F C -1.416 174.126 175.800 -0.430 0.000 1.082 50 F CA -1.366 56.643 58.000 0.014 0.000 0.929 50 F CB 0.509 39.523 39.000 0.025 0.000 1.254 50 F HN 0.363 nan 8.300 nan 0.000 0.455 51 Y N 3.203 123.241 120.300 -0.437 0.000 2.721 51 Y HA 0.164 4.714 4.550 -0.000 0.000 0.329 51 Y C -1.403 174.226 175.900 -0.452 0.000 1.211 51 Y CA -0.922 56.623 58.100 -0.925 0.000 1.512 51 Y CB 0.331 38.500 38.460 -0.486 0.000 1.249 51 Y HN 0.437 nan 8.280 nan 0.000 0.549 52 P HA -0.011 nan 4.420 nan 0.000 0.229 52 P C -0.400 176.944 177.300 0.072 0.000 1.160 52 P CA 0.794 63.811 63.100 -0.139 0.000 0.777 52 P CB 0.220 31.801 31.700 -0.199 0.000 0.814 53 C N -1.692 117.663 119.300 0.092 0.000 3.213 53 C HA 0.406 4.866 4.460 -0.000 0.000 0.319 53 C C 0.035 175.113 174.990 0.145 0.000 1.386 53 C CA -1.216 57.875 59.018 0.122 0.000 1.494 53 C CB 0.331 28.144 27.740 0.122 0.000 1.905 53 C HN 0.018 nan 8.230 nan 0.000 0.456 54 N N 0.204 118.969 118.700 0.107 0.000 2.395 54 N HA 0.311 5.051 4.740 -0.000 0.000 0.246 54 N C -1.131 174.475 175.510 0.160 0.000 1.246 54 N CA 0.278 53.388 53.050 0.100 0.000 0.879 54 N CB 0.184 38.699 38.487 0.046 0.000 1.098 54 N HN 0.726 nan 8.380 nan 0.000 0.444 55 Y N -0.040 120.242 120.300 -0.031 0.000 2.442 55 Y HA 0.689 5.239 4.550 -0.000 0.000 0.344 55 Y C 0.230 176.107 175.900 -0.037 0.000 0.976 55 Y CA -0.328 57.756 58.100 -0.027 0.000 1.040 55 Y CB 1.296 39.667 38.460 -0.148 0.000 1.228 55 Y HN 0.601 nan 8.280 nan 0.000 0.451 56 G N 2.997 111.486 108.800 -0.519 0.000 2.696 56 G HA2 0.398 4.358 3.960 -0.000 0.000 0.151 56 G HA3 0.398 4.358 3.960 -0.000 0.000 0.151 56 G C -1.940 172.781 174.900 -0.298 0.000 1.197 56 G CA -0.002 44.894 45.100 -0.339 0.000 1.053 56 G HN 0.916 nan 8.290 nan 0.000 0.546 57 Y N -1.381 118.783 120.300 -0.226 0.000 2.689 57 Y HA 0.780 5.330 4.550 -0.000 0.000 0.333 57 Y C -1.113 174.735 175.900 -0.086 0.000 1.208 57 Y CA -1.693 56.309 58.100 -0.164 0.000 1.055 57 Y CB 0.893 39.272 38.460 -0.135 0.000 1.304 57 Y HN 0.512 nan 8.280 nan 0.000 0.455 58 I N 2.924 123.546 120.570 0.087 0.000 2.315 58 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 58 I C -0.130 176.121 176.117 0.222 0.000 1.006 58 I CA -0.540 60.801 61.300 0.068 0.000 1.265 58 I CB 0.928 38.978 38.000 0.084 0.000 1.387 58 I HN 0.602 nan 8.210 nan 0.000 0.475 59 N N 4.253 123.027 118.700 0.123 0.000 2.416 59 N HA -0.002 4.737 4.740 -0.000 0.000 0.246 59 N C 0.149 175.720 175.510 0.101 0.000 1.260 59 N CA 0.571 53.674 53.050 0.090 0.000 0.897 59 N CB 0.071 38.457 38.487 -0.168 0.000 1.110 59 N HN 0.612 nan 8.380 nan 0.000 0.439 60 H N -2.346 116.813 119.070 0.149 0.000 2.839 60 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 60 H C -0.406 174.950 175.328 0.047 0.000 1.224 60 H CA 0.910 56.998 56.048 0.067 0.000 1.144 60 H CB -2.034 27.790 29.762 0.103 0.000 1.372 60 H HN 0.678 nan 8.280 nan 0.000 0.408 61 T N -2.015 112.634 114.554 0.157 0.000 2.887 61 T HA 0.708 5.058 4.350 -0.000 0.000 0.292 61 T C -0.817 173.905 174.700 0.036 0.000 1.087 61 T CA -1.130 61.036 62.100 0.110 0.000 1.009 61 T CB 2.963 71.930 68.868 0.165 0.000 1.203 61 T HN 0.135 nan 8.240 nan 0.000 0.518 62 L N 1.115 122.349 121.223 0.018 0.000 2.562 62 L HA 0.663 5.003 4.340 -0.000 0.000 0.266 62 L C -0.343 176.525 176.870 -0.004 0.000 0.949 62 L CA -0.137 54.697 54.840 -0.010 0.000 0.879 62 L CB 2.189 44.231 42.059 -0.028 0.000 1.278 62 L HN 0.954 nan 8.230 nan 0.000 0.404 63 S N 3.735 119.428 115.700 -0.012 0.000 2.681 63 S HA 0.464 4.934 4.470 -0.000 0.000 0.270 63 S C 1.260 175.846 174.600 -0.023 0.000 1.209 63 S CA -0.612 57.580 58.200 -0.014 0.000 0.988 63 S CB 0.986 64.175 63.200 -0.019 0.000 1.006 63 S HN 0.692 nan 8.310 nan 0.000 0.558 64 L N 1.328 122.537 121.223 -0.023 0.000 2.456 64 L HA -0.073 4.266 4.340 -0.000 0.000 0.224 64 L C 1.755 178.604 176.870 -0.034 0.000 1.148 64 L CA 0.728 55.553 54.840 -0.025 0.000 0.825 64 L CB -0.477 41.572 42.059 -0.018 0.000 0.937 64 L HN 0.690 nan 8.230 nan 0.000 0.450 65 D N -0.242 120.133 120.400 -0.042 0.000 2.363 65 D HA -0.048 4.592 4.640 -0.000 0.000 0.226 65 D C 1.460 177.730 176.300 -0.050 0.000 1.020 65 D CA 0.848 54.816 54.000 -0.053 0.000 0.892 65 D CB 0.063 40.827 40.800 -0.060 0.000 0.900 65 D HN 0.241 nan 8.370 nan 0.000 0.531 66 G N -0.270 108.503 108.800 -0.046 0.000 2.176 66 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 66 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 66 G C -0.284 174.577 174.900 -0.065 0.000 0.979 66 G CA 0.276 45.345 45.100 -0.051 0.000 0.641 66 G HN 0.472 nan 8.290 nan 0.000 0.530 67 D N 0.173 120.532 120.400 -0.067 0.000 2.423 67 D HA 0.517 5.157 4.640 -0.000 0.000 0.235 67 D C -2.568 173.679 176.300 -0.088 0.000 1.011 67 D CA -1.464 52.477 54.000 -0.098 0.000 0.963 67 D CB 1.886 42.622 40.800 -0.107 0.000 1.349 67 D HN -0.057 nan 8.370 nan 0.000 0.508 68 P HA -0.057 nan 4.420 nan 0.000 0.267 68 P C -0.042 177.259 177.300 0.002 0.000 1.201 68 P CA -0.224 62.842 63.100 -0.057 0.000 0.775 68 P CB 0.559 32.190 31.700 -0.116 0.000 0.854 69 V N 3.357 123.298 119.914 0.045 0.000 2.763 69 V HA -0.010 4.109 4.120 -0.000 0.000 0.306 69 V C 0.079 176.188 176.094 0.025 0.000 1.059 69 V CA 0.408 62.725 62.300 0.029 0.000 1.138 69 V CB -0.017 31.828 31.823 0.036 0.000 0.940 69 V HN 0.470 nan 8.190 nan 0.000 0.489 70 D N 4.600 124.988 120.400 -0.020 0.000 2.264 70 D HA 0.508 5.148 4.640 -0.000 0.000 0.249 70 D C -0.560 175.675 176.300 -0.108 0.000 1.070 70 D CA 0.056 53.991 54.000 -0.109 0.000 0.912 70 D CB 1.888 42.665 40.800 -0.039 0.000 1.193 70 D HN 0.380 nan 8.370 nan 0.000 0.427 71 V N 1.875 121.663 119.914 -0.209 0.000 2.760 71 V HA 0.356 4.476 4.120 -0.000 0.000 0.309 71 V C -0.184 175.880 176.094 -0.050 0.000 1.077 71 V CA -0.860 61.385 62.300 -0.092 0.000 0.910 71 V CB 1.989 33.762 31.823 -0.084 0.000 1.008 71 V HN 0.322 nan 8.190 nan 0.000 0.424 72 L N 4.160 125.448 121.223 0.109 0.000 2.282 72 L HA 0.687 5.027 4.340 -0.000 0.000 0.288 72 L C -0.685 176.233 176.870 0.080 0.000 1.033 72 L CA -0.629 54.325 54.840 0.189 0.000 0.807 72 L CB 1.838 44.075 42.059 0.297 0.000 1.209 72 L HN 0.423 nan 8.230 nan 0.000 0.423 73 V N 4.592 124.531 119.914 0.041 0.000 2.349 73 V HA 0.346 4.466 4.120 -0.000 0.000 0.284 73 V C -2.194 173.863 176.094 -0.061 0.000 1.014 73 V CA -1.672 60.603 62.300 -0.042 0.000 0.826 73 V CB 1.489 33.278 31.823 -0.056 0.000 1.009 73 V HN 0.557 nan 8.190 nan 0.000 0.431 74 P HA 0.355 nan 4.420 nan 0.000 0.276 74 P C -0.282 176.886 177.300 -0.221 0.000 1.230 74 P CA 0.237 63.263 63.100 -0.124 0.000 0.776 74 P CB 1.134 32.766 31.700 -0.114 0.000 0.888 75 T N -0.966 113.587 114.554 -0.002 0.000 2.864 75 T HA 0.511 4.861 4.350 -0.000 0.000 0.299 75 T C -2.082 172.701 174.700 0.139 0.000 1.166 75 T CA -1.709 60.455 62.100 0.107 0.000 1.007 75 T CB 1.315 70.232 68.868 0.082 0.000 1.219 75 T HN 0.122 nan 8.240 nan 0.000 0.506 76 P HA 0.120 nan 4.420 nan 0.000 0.225 76 P C -0.631 176.289 177.300 -0.633 0.000 1.156 76 P CA 0.763 63.740 63.100 -0.204 0.000 0.787 76 P CB -0.049 31.566 31.700 -0.142 0.000 0.802 77 Y N -1.332 119.011 120.300 0.071 0.000 2.534 77 Y HA 0.455 5.004 4.550 -0.000 0.000 0.345 77 Y C -2.425 173.497 175.900 0.037 0.000 1.031 77 Y CA -2.988 55.138 58.100 0.044 0.000 1.022 77 Y CB 0.818 39.297 38.460 0.031 0.000 1.292 77 Y HN -0.293 nan 8.280 nan 0.000 0.459 78 P HA 0.141 nan 4.420 nan 0.000 0.269 78 P C -0.650 176.705 177.300 0.091 0.000 1.209 78 P CA 0.023 63.184 63.100 0.102 0.000 0.776 78 P CB 0.630 32.374 31.700 0.074 0.000 0.876 79 L N 2.205 123.463 121.223 0.059 0.000 2.439 79 L HA 0.231 4.571 4.340 -0.000 0.000 0.259 79 L C 0.992 177.868 176.870 0.009 0.000 1.129 79 L CA -0.823 54.037 54.840 0.032 0.000 0.803 79 L CB 0.370 42.438 42.059 0.016 0.000 1.161 79 L HN 0.267 nan 8.230 nan 0.000 0.462 80 Q N 1.481 121.275 119.800 -0.010 0.000 2.286 80 Q HA 0.265 4.605 4.340 -0.000 0.000 0.257 80 Q C -2.236 173.732 176.000 -0.053 0.000 0.941 80 Q CA -1.790 53.995 55.803 -0.031 0.000 0.912 80 Q CB 0.895 29.612 28.738 -0.035 0.000 1.192 80 Q HN 0.234 nan 8.270 nan 0.000 0.410 81 P HA -0.006 nan 4.420 nan 0.000 0.265 81 P C 0.625 177.863 177.300 -0.104 0.000 1.193 81 P CA 0.791 63.822 63.100 -0.115 0.000 0.765 81 P CB 0.436 32.001 31.700 -0.226 0.000 0.823 82 G N 1.554 110.302 108.800 -0.086 0.000 2.179 82 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.260 82 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.260 82 G C 0.378 175.232 174.900 -0.076 0.000 0.977 82 G CA 0.360 45.418 45.100 -0.070 0.000 0.641 82 G HN 0.812 nan 8.290 nan 0.000 0.533 83 S N -1.039 114.614 115.700 -0.078 0.000 2.669 83 S HA 0.792 5.262 4.470 -0.000 0.000 0.270 83 S C -0.059 174.481 174.600 -0.100 0.000 1.225 83 S CA -0.179 57.974 58.200 -0.078 0.000 0.991 83 S CB 2.667 65.833 63.200 -0.057 0.000 0.987 83 S HN 1.067 nan 8.310 nan 0.000 0.552 84 V N 0.941 120.795 119.914 -0.101 0.000 2.604 84 V HA 0.690 4.810 4.120 -0.000 0.000 0.305 84 V C 0.043 176.103 176.094 -0.056 0.000 1.043 84 V CA -0.567 61.665 62.300 -0.113 0.000 0.888 84 V CB 1.644 33.359 31.823 -0.181 0.000 0.995 84 V HN 1.054 nan 8.190 nan 0.000 0.429 85 T N 4.475 119.022 114.554 -0.011 0.000 2.848 85 T HA 0.428 4.778 4.350 -0.000 0.000 0.285 85 T C -0.381 174.389 174.700 0.117 0.000 0.995 85 T CA -0.631 61.492 62.100 0.039 0.000 0.970 85 T CB 1.009 69.884 68.868 0.011 0.000 0.976 85 T HN 0.739 nan 8.240 nan 0.000 0.441 86 R N 3.357 123.954 120.500 0.161 0.000 2.347 86 R HA 0.545 4.884 4.340 -0.000 0.000 0.304 86 R C -0.218 176.123 176.300 0.069 0.000 1.072 86 R CA -0.272 55.894 56.100 0.111 0.000 0.980 86 R CB -0.411 29.915 30.300 0.043 0.000 0.986 86 R HN 0.853 nan 8.270 nan 0.000 0.448 87 C N 2.001 121.317 119.300 0.027 0.000 3.285 87 C HA 0.732 5.192 4.460 -0.000 0.000 0.320 87 C C -0.892 174.120 174.990 0.036 0.000 1.411 87 C CA -1.270 57.769 59.018 0.035 0.000 1.429 87 C CB 1.726 29.456 27.740 -0.017 0.000 1.812 87 C HN 0.984 nan 8.230 nan 0.000 0.454 88 R N 1.384 121.885 120.500 0.001 0.000 2.502 88 R HA 0.622 4.962 4.340 -0.000 0.000 0.300 88 R C -2.964 173.318 176.300 -0.030 0.000 0.984 88 R CA -1.156 54.933 56.100 -0.018 0.000 0.882 88 R CB 2.320 32.586 30.300 -0.056 0.000 1.180 88 R HN 0.721 nan 8.270 nan 0.000 0.444 89 P HA 0.019 nan 4.420 nan 0.000 0.275 89 P C 0.240 177.537 177.300 -0.006 0.000 1.227 89 P CA -0.140 62.955 63.100 -0.009 0.000 0.781 89 P CB 1.579 33.277 31.700 -0.003 0.000 0.906 90 V N -0.430 119.489 119.914 0.008 0.000 3.485 90 V HA 0.633 4.753 4.120 -0.000 0.000 0.280 90 V C 0.427 176.548 176.094 0.045 0.000 1.495 90 V CA 0.629 62.934 62.300 0.008 0.000 1.018 90 V CB 0.162 31.973 31.823 -0.020 0.000 0.818 90 V HN 0.753 nan 8.190 nan 0.000 0.436 91 G N -0.879 107.977 108.800 0.094 0.000 2.349 91 G HA2 0.536 4.496 3.960 -0.000 0.000 0.294 91 G HA3 0.536 4.496 3.960 -0.000 0.000 0.294 91 G C -2.047 172.993 174.900 0.233 0.000 1.380 91 G CA 0.115 45.321 45.100 0.177 0.000 0.811 91 G HN 1.021 nan 8.290 nan 0.000 0.519 92 V N -0.288 119.801 119.914 0.290 0.000 2.891 92 V HA 0.706 4.826 4.120 -0.000 0.000 0.304 92 V C -1.604 174.451 176.094 -0.065 0.000 1.171 92 V CA -0.831 61.543 62.300 0.124 0.000 0.943 92 V CB 1.806 33.652 31.823 0.038 0.000 1.037 92 V HN 1.183 nan 8.190 nan 0.000 0.427 93 L N 6.883 127.828 121.223 -0.463 0.000 2.259 93 L HA 0.534 4.873 4.340 -0.000 0.000 0.288 93 L C 0.198 176.809 176.870 -0.431 0.000 1.051 93 L CA 0.179 54.500 54.840 -0.864 0.000 0.824 93 L CB 0.680 41.995 42.059 -1.240 0.000 1.206 93 L HN 0.603 nan 8.230 nan 0.000 0.429 94 K N 7.487 127.707 120.400 -0.300 0.000 2.322 94 K HA 0.531 4.851 4.320 -0.000 0.000 0.283 94 K C -0.439 176.055 176.600 -0.178 0.000 1.042 94 K CA -0.074 56.106 56.287 -0.179 0.000 0.958 94 K CB 0.961 33.401 32.500 -0.100 0.000 0.984 94 K HN 0.828 nan 8.250 nan 0.000 0.473 95 M N -0.968 118.548 119.600 -0.140 0.000 2.790 95 M HA 0.354 4.834 4.480 -0.000 0.000 0.272 95 M C -1.416 174.843 176.300 -0.068 0.000 1.168 95 M CA -0.793 54.445 55.300 -0.103 0.000 0.829 95 M CB 2.253 34.763 32.600 -0.149 0.000 1.675 95 M HN 0.194 nan 8.290 nan 0.000 0.505 96 T N 1.191 115.734 114.554 -0.018 0.000 2.876 96 T HA 0.695 5.044 4.350 -0.000 0.000 0.289 96 T C -1.422 173.212 174.700 -0.109 0.000 1.014 96 T CA -0.439 61.651 62.100 -0.017 0.000 0.986 96 T CB 1.635 70.567 68.868 0.106 0.000 1.021 96 T HN 0.847 nan 8.240 nan 0.000 0.458 97 D N 0.256 120.467 120.400 -0.315 0.000 2.727 97 D HA 0.238 4.878 4.640 -0.000 0.000 0.264 97 D C 1.172 176.784 176.300 -1.147 0.000 1.101 97 D CA -0.684 52.889 54.000 -0.710 0.000 1.122 97 D CB 0.412 40.963 40.800 -0.414 0.000 1.390 97 D HN 0.423 nan 8.370 nan 0.000 0.606 98 E N -0.067 119.268 120.200 -1.442 0.000 2.265 98 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 98 E C 1.352 177.691 176.600 -0.434 0.000 0.996 98 E CA 1.406 57.140 56.400 -1.109 0.000 0.832 98 E CB -0.622 28.588 29.700 -0.816 0.000 0.756 98 E HN 0.464 nan 8.360 nan 0.000 0.491 99 A N 0.791 123.408 122.820 -0.338 0.000 2.178 99 A HA 0.486 4.806 4.320 -0.000 0.000 0.211 99 A C 1.113 178.622 177.584 -0.125 0.000 1.157 99 A CA 0.791 52.724 52.037 -0.173 0.000 0.780 99 A CB 0.007 18.928 19.000 -0.131 0.000 0.828 99 A HN 0.570 nan 8.150 nan 0.000 0.476 100 G N -1.076 107.635 108.800 -0.149 0.000 2.359 100 G HA2 0.143 4.102 3.960 -0.000 0.000 0.303 100 G HA3 0.143 4.102 3.960 -0.000 0.000 0.303 100 G C -1.079 173.776 174.900 -0.076 0.000 1.293 100 G CA -0.763 44.291 45.100 -0.076 0.000 0.964 100 G HN 0.193 nan 8.290 nan 0.000 0.531 101 E N -0.141 120.036 120.200 -0.038 0.000 2.452 101 E HA 0.332 4.682 4.350 -0.000 0.000 0.261 101 E C -0.704 175.865 176.600 -0.052 0.000 0.987 101 E CA 0.692 57.070 56.400 -0.036 0.000 0.926 101 E CB 0.795 30.483 29.700 -0.019 0.000 0.934 101 E HN 0.434 nan 8.360 nan 0.000 0.452 102 D N 1.845 122.205 120.400 -0.067 0.000 3.407 102 D HA 0.195 4.835 4.640 -0.000 0.000 0.291 102 D C -0.987 175.248 176.300 -0.108 0.000 1.309 102 D CA -0.277 53.678 54.000 -0.076 0.000 0.747 102 D CB 0.095 40.844 40.800 -0.085 0.000 1.343 102 D HN 0.471 nan 8.370 nan 0.000 0.631 103 A N 1.585 124.348 122.820 -0.096 0.000 2.520 103 A HA 0.375 4.695 4.320 -0.000 0.000 0.235 103 A C 0.230 177.730 177.584 -0.139 0.000 1.065 103 A CA 0.175 52.137 52.037 -0.125 0.000 0.764 103 A CB 0.402 19.354 19.000 -0.080 0.000 1.002 103 A HN 0.152 nan 8.150 nan 0.000 0.502 104 K N 3.048 123.329 120.400 -0.199 0.000 2.404 104 K HA 0.377 4.697 4.320 -0.000 0.000 0.257 104 K C -0.688 175.876 176.600 -0.059 0.000 1.026 104 K CA -0.075 56.119 56.287 -0.155 0.000 0.951 104 K CB 0.896 33.203 32.500 -0.321 0.000 1.203 104 K HN 0.627 nan 8.250 nan 0.000 0.446 105 L N 1.639 122.858 121.223 -0.006 0.000 2.467 105 L HA 0.197 4.537 4.340 -0.000 0.000 0.270 105 L C 0.248 177.179 176.870 0.102 0.000 1.205 105 L CA -0.542 54.323 54.840 0.042 0.000 0.828 105 L CB 0.413 42.484 42.059 0.020 0.000 1.101 105 L HN 0.107 nan 8.230 nan 0.000 0.479 106 V N 2.040 122.042 119.914 0.146 0.000 2.384 106 V HA 0.717 4.837 4.120 -0.000 0.000 0.287 106 V C 0.047 176.172 176.094 0.053 0.000 1.020 106 V CA -0.436 61.946 62.300 0.137 0.000 0.850 106 V CB 1.320 33.270 31.823 0.212 0.000 0.987 106 V HN 0.858 nan 8.190 nan 0.000 0.436 107 A N 4.629 127.451 122.820 0.003 0.000 2.393 107 A HA 0.909 5.229 4.320 -0.000 0.000 0.306 107 A C -0.599 176.926 177.584 -0.099 0.000 1.050 107 A CA -0.600 51.416 52.037 -0.036 0.000 0.724 107 A CB 1.993 20.974 19.000 -0.031 0.000 1.248 107 A HN 1.266 nan 8.150 nan 0.000 0.424 108 V N -0.482 119.353 119.914 -0.132 0.000 2.834 108 V HA 0.732 4.852 4.120 -0.000 0.000 0.313 108 V C -2.871 173.121 176.094 -0.171 0.000 1.060 108 V CA -2.807 59.332 62.300 -0.268 0.000 0.989 108 V CB 1.125 32.786 31.823 -0.270 0.000 1.041 108 V HN 0.630 nan 8.190 nan 0.000 0.459 109 P HA 0.014 nan 4.420 nan 0.000 0.262 109 P C -0.188 177.160 177.300 0.080 0.000 1.182 109 P CA 0.508 63.605 63.100 -0.006 0.000 0.761 109 P CB -0.030 31.704 31.700 0.056 0.000 0.795 110 H N 2.446 121.521 119.070 0.009 0.000 2.852 110 H HA -0.015 4.541 4.556 -0.000 0.000 0.362 110 H C 1.478 176.832 175.328 0.042 0.000 1.122 110 H CA 0.884 56.939 56.048 0.012 0.000 1.419 110 H CB 0.839 30.596 29.762 -0.008 0.000 1.401 110 H HN 0.306 nan 8.280 nan 0.000 0.609 111 S N 2.742 118.315 115.700 -0.211 0.000 2.419 111 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 111 S C 1.815 176.480 174.600 0.109 0.000 1.019 111 S CA 1.029 59.201 58.200 -0.046 0.000 0.982 111 S CB 0.014 63.132 63.200 -0.137 0.000 0.789 111 S HN 0.565 nan 8.310 nan 0.000 0.490 112 K N 0.577 121.153 120.400 0.294 0.000 2.283 112 K HA 0.077 4.397 4.320 -0.000 0.000 0.202 112 K C 1.773 178.462 176.600 0.147 0.000 1.048 112 K CA 0.721 57.138 56.287 0.217 0.000 0.948 112 K CB -0.223 32.402 32.500 0.208 0.000 0.742 112 K HN 0.459 nan 8.250 nan 0.000 0.458 113 L N -0.729 120.593 121.223 0.164 0.000 2.354 113 L HA 0.075 4.415 4.340 -0.000 0.000 0.212 113 L C 0.909 177.848 176.870 0.116 0.000 1.091 113 L CA 0.045 54.959 54.840 0.122 0.000 0.828 113 L CB 0.393 42.529 42.059 0.128 0.000 0.973 113 L HN -0.078 nan 8.230 nan 0.000 0.461 114 S N -0.956 114.819 115.700 0.126 0.000 2.558 114 S HA 0.218 4.688 4.470 -0.000 0.000 0.277 114 S C -0.139 174.519 174.600 0.096 0.000 1.143 114 S CA -0.759 57.510 58.200 0.115 0.000 0.865 114 S CB 1.296 64.592 63.200 0.161 0.000 1.102 114 S HN 0.254 nan 8.310 nan 0.000 0.454 115 K N 1.954 122.391 120.400 0.061 0.000 2.444 115 K HA 0.186 4.506 4.320 -0.000 0.000 0.193 115 K C 1.357 177.976 176.600 0.032 0.000 1.024 115 K CA 0.272 56.585 56.287 0.043 0.000 1.077 115 K CB 0.077 32.592 32.500 0.024 0.000 0.833 115 K HN 0.676 nan 8.250 nan 0.000 0.517 116 E N 1.190 121.386 120.200 -0.007 0.000 2.085 116 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 116 E C 0.512 176.976 176.600 -0.226 0.000 0.994 116 E CA 1.314 57.607 56.400 -0.177 0.000 0.801 116 E CB -0.043 29.444 29.700 -0.355 0.000 0.743 116 E HN 0.537 nan 8.360 nan 0.000 0.453 117 Y N 0.207 120.540 120.300 0.055 0.000 2.485 117 Y HA 0.114 4.664 4.550 -0.000 0.000 0.260 117 Y C 1.165 176.985 175.900 -0.134 0.000 1.173 117 Y CA -0.213 57.842 58.100 -0.075 0.000 1.252 117 Y CB 0.480 38.890 38.460 -0.083 0.000 1.123 117 Y HN 0.023 nan 8.280 nan 0.000 0.524 118 D N -0.207 120.233 120.400 0.067 0.000 2.182 118 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 118 D C 2.067 178.373 176.300 0.010 0.000 0.986 118 D CA 1.570 55.585 54.000 0.024 0.000 0.847 118 D CB -0.322 40.498 40.800 0.033 0.000 0.942 118 D HN 0.591 nan 8.370 nan 0.000 0.467 119 H N -0.080 118.987 119.070 -0.004 0.000 2.546 119 H HA 0.014 4.570 4.556 -0.000 0.000 0.277 119 H C 0.692 176.025 175.328 0.007 0.000 1.004 119 H CA 0.220 56.263 56.048 -0.008 0.000 1.231 119 H CB -0.353 29.393 29.762 -0.026 0.000 1.382 119 H HN 0.139 nan 8.280 nan 0.000 0.580 120 I N 2.987 123.266 120.570 -0.485 0.000 2.278 120 I HA 0.027 4.196 4.170 -0.000 0.000 0.296 120 I C 0.729 176.772 176.117 -0.123 0.000 1.121 120 I CA -0.032 61.090 61.300 -0.297 0.000 1.267 120 I CB 0.883 38.721 38.000 -0.270 0.000 1.447 120 I HN 0.108 nan 8.210 nan 0.000 0.509 121 K N 2.856 123.214 120.400 -0.070 0.000 2.276 121 K HA 0.170 4.490 4.320 -0.000 0.000 0.198 121 K C 0.230 176.813 176.600 -0.029 0.000 1.052 121 K CA 0.407 56.670 56.287 -0.040 0.000 0.984 121 K CB 0.467 32.955 32.500 -0.020 0.000 0.836 121 K HN 0.523 nan 8.250 nan 0.000 0.490 122 D N -1.225 119.158 120.400 -0.028 0.000 2.677 122 D HA 0.023 4.663 4.640 -0.000 0.000 0.298 122 D C 0.277 176.563 176.300 -0.023 0.000 1.250 122 D CA -0.435 53.556 54.000 -0.014 0.000 0.888 122 D CB 1.807 42.605 40.800 -0.003 0.000 1.397 122 D HN -0.249 nan 8.370 nan 0.000 0.461 123 V N 1.866 121.775 119.914 -0.008 0.000 2.490 123 V HA -0.154 3.965 4.120 -0.000 0.000 0.250 123 V C 1.766 177.809 176.094 -0.085 0.000 1.061 123 V CA 2.519 64.798 62.300 -0.035 0.000 1.064 123 V CB -0.615 31.229 31.823 0.035 0.000 0.670 123 V HN 0.614 nan 8.190 nan 0.000 0.461 124 N N -0.645 118.026 118.700 -0.048 0.000 2.520 124 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 124 N C 1.089 176.571 175.510 -0.048 0.000 1.068 124 N CA 1.476 54.495 53.050 -0.052 0.000 0.911 124 N CB -0.510 37.964 38.487 -0.021 0.000 0.961 124 N HN 0.506 nan 8.380 nan 0.000 0.446 125 D N 0.607 120.982 120.400 -0.043 0.000 2.347 125 D HA 0.118 4.758 4.640 -0.000 0.000 0.213 125 D C 0.637 176.914 176.300 -0.038 0.000 0.985 125 D CA 0.009 53.995 54.000 -0.024 0.000 0.879 125 D CB 0.524 41.309 40.800 -0.026 0.000 0.919 125 D HN 0.294 nan 8.370 nan 0.000 0.526 126 L N 1.899 123.071 121.223 -0.085 0.000 2.439 126 L HA 0.160 4.500 4.340 -0.000 0.000 0.269 126 L C -2.051 174.761 176.870 -0.097 0.000 1.179 126 L CA -1.609 53.171 54.840 -0.100 0.000 0.828 126 L CB 0.130 42.070 42.059 -0.198 0.000 1.106 126 L HN -0.291 nan 8.230 nan 0.000 0.467 127 P HA -0.009 nan 4.420 nan 0.000 0.265 127 P C 0.242 177.485 177.300 -0.096 0.000 1.193 127 P CA 0.030 63.101 63.100 -0.047 0.000 0.765 127 P CB 0.637 32.331 31.700 -0.009 0.000 0.823 128 E N 1.772 121.924 120.200 -0.079 0.000 2.085 128 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 128 E C 1.589 178.154 176.600 -0.059 0.000 0.994 128 E CA 0.878 57.225 56.400 -0.089 0.000 0.801 128 E CB -0.262 29.409 29.700 -0.047 0.000 0.743 128 E HN 0.306 nan 8.360 nan 0.000 0.453 129 L N 0.631 121.838 121.223 -0.028 0.000 2.046 129 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 129 L C 2.169 179.043 176.870 0.007 0.000 1.077 129 L CA 1.385 56.223 54.840 -0.004 0.000 0.747 129 L CB -0.489 41.572 42.059 0.003 0.000 0.896 129 L HN 0.216 nan 8.230 nan 0.000 0.432 130 L N -0.330 120.888 121.223 -0.008 0.000 2.017 130 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 130 L C 2.463 179.349 176.870 0.026 0.000 1.073 130 L CA 1.842 56.690 54.840 0.014 0.000 0.745 130 L CB -0.726 41.334 42.059 0.001 0.000 0.894 130 L HN 0.252 nan 8.230 nan 0.000 0.432 131 K N -0.613 119.718 120.400 -0.114 0.000 2.057 131 K HA -0.109 4.210 4.320 -0.000 0.000 0.207 131 K C 2.061 178.801 176.600 0.233 0.000 1.049 131 K CA 1.322 57.489 56.287 -0.201 0.000 0.931 131 K CB -0.373 31.597 32.500 -0.883 0.000 0.714 131 K HN 0.485 nan 8.250 nan 0.000 0.440 132 A N 1.232 124.134 122.820 0.136 0.000 1.930 132 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 132 A C 2.113 179.840 177.584 0.238 0.000 1.175 132 A CA 1.363 53.527 52.037 0.212 0.000 0.627 132 A CB -0.441 18.628 19.000 0.114 0.000 0.815 132 A HN 0.354 nan 8.150 nan 0.000 0.443 133 Q N -0.375 119.525 119.800 0.165 0.000 2.119 133 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 133 Q C 1.920 178.055 176.000 0.225 0.000 0.972 133 Q CA 1.516 57.403 55.803 0.139 0.000 0.847 133 Q CB -0.228 28.544 28.738 0.057 0.000 0.903 133 Q HN 0.710 nan 8.270 nan 0.000 0.433 134 I N 0.598 121.346 120.570 0.298 0.000 2.179 134 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 134 I C 2.461 178.874 176.117 0.492 0.000 1.088 134 I CA 1.065 62.608 61.300 0.405 0.000 1.357 134 I CB -0.432 37.917 38.000 0.582 0.000 1.051 134 I HN 0.271 nan 8.210 nan 0.000 0.409 135 A N -0.078 123.041 122.820 0.498 0.000 1.902 135 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 135 A C 2.354 180.117 177.584 0.299 0.000 1.181 135 A CA 1.831 54.085 52.037 0.362 0.000 0.623 135 A CB -1.087 18.118 19.000 0.341 0.000 0.818 135 A HN 0.539 nan 8.150 nan 0.000 0.443 136 H N -1.558 117.646 119.070 0.223 0.000 2.353 136 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 136 H C 1.944 177.369 175.328 0.161 0.000 1.090 136 H CA 2.060 58.234 56.048 0.210 0.000 1.327 136 H CB -0.410 29.455 29.762 0.172 0.000 1.383 136 H HN 0.492 nan 8.280 nan 0.000 0.508 137 F N 0.814 120.775 119.950 0.019 0.000 2.069 137 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 137 F C 2.066 177.662 175.800 -0.341 0.000 1.113 137 F CA 1.763 59.597 58.000 -0.278 0.000 1.214 137 F CB -0.891 37.778 39.000 -0.553 0.000 0.978 137 F HN 0.029 nan 8.300 nan 0.000 0.474 138 F N 1.054 120.985 119.950 -0.033 0.000 2.171 138 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 138 F C 2.366 178.077 175.800 -0.148 0.000 1.090 138 F CA 1.676 59.638 58.000 -0.062 0.000 1.293 138 F CB -0.959 38.069 39.000 0.047 0.000 1.013 138 F HN 0.062 nan 8.300 nan 0.000 0.486 139 E N -1.268 118.872 120.200 -0.099 0.000 2.153 139 E HA -0.188 4.161 4.350 -0.000 0.000 0.194 139 E C 1.486 177.698 176.600 -0.647 0.000 0.988 139 E CA 1.277 57.463 56.400 -0.358 0.000 0.811 139 E CB -0.114 29.313 29.700 -0.455 0.000 0.746 139 E HN 0.502 nan 8.360 nan 0.000 0.466 140 H N -2.066 116.809 119.070 -0.325 0.000 3.046 140 H HA 0.020 4.575 4.556 -0.000 0.000 0.262 140 H C 1.414 176.537 175.328 -0.341 0.000 1.044 140 H CA 0.346 56.193 56.048 -0.335 0.000 1.209 140 H CB 0.303 29.807 29.762 -0.431 0.000 1.507 140 H HN 0.308 nan 8.280 nan 0.000 0.507 141 Y N 1.860 121.819 120.300 -0.568 0.000 2.421 141 Y HA 0.050 4.600 4.550 -0.000 0.000 0.292 141 Y C 1.337 177.046 175.900 -0.319 0.000 1.136 141 Y CA 0.742 58.478 58.100 -0.607 0.000 1.255 141 Y CB -0.130 37.592 38.460 -1.231 0.000 0.991 141 Y HN -0.168 nan 8.280 nan 0.000 0.552 142 K N 0.472 120.417 120.400 -0.760 0.000 2.437 142 K HA 0.007 4.327 4.320 -0.000 0.000 0.198 142 K C 0.457 176.904 176.600 -0.255 0.000 1.024 142 K CA 0.331 56.275 56.287 -0.572 0.000 1.148 142 K CB 0.099 32.185 32.500 -0.689 0.000 0.860 142 K HN 0.282 nan 8.250 nan 0.000 0.515 143 D N 1.089 121.384 120.400 -0.175 0.000 2.263 143 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 143 D C 1.231 177.501 176.300 -0.050 0.000 0.971 143 D CA 1.083 55.039 54.000 -0.074 0.000 0.867 143 D CB 0.232 41.030 40.800 -0.002 0.000 0.929 143 D HN 0.234 nan 8.370 nan 0.000 0.492 144 L N 0.112 121.301 121.223 -0.058 0.000 2.728 144 L HA 0.214 4.553 4.340 -0.000 0.000 0.238 144 L C 0.173 177.022 176.870 -0.035 0.000 1.143 144 L CA -0.015 54.805 54.840 -0.032 0.000 0.937 144 L CB 0.449 42.499 42.059 -0.016 0.000 1.225 144 L HN -0.249 nan 8.230 nan 0.000 0.507 145 E N 1.882 122.045 120.200 -0.063 0.000 2.046 145 E HA 0.185 4.535 4.350 -0.000 0.000 0.279 145 E C -0.384 176.195 176.600 -0.035 0.000 0.989 145 E CA -0.291 56.075 56.400 -0.057 0.000 0.798 145 E CB 0.930 30.568 29.700 -0.103 0.000 1.086 145 E HN 0.086 nan 8.360 nan 0.000 0.399 146 K N 0.990 121.383 120.400 -0.011 0.000 2.447 146 K HA 0.069 4.389 4.320 -0.000 0.000 0.281 146 K C 0.966 177.578 176.600 0.020 0.000 1.031 146 K CA 0.764 57.055 56.287 0.007 0.000 1.019 146 K CB 0.587 33.091 32.500 0.008 0.000 0.918 146 K HN 0.838 nan 8.250 nan 0.000 0.476 147 G N 2.680 111.516 108.800 0.059 0.000 2.176 147 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 147 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 147 G C -0.259 174.699 174.900 0.096 0.000 0.979 147 G CA 0.037 45.198 45.100 0.101 0.000 0.641 147 G HN 0.532 nan 8.290 nan 0.000 0.530 148 K N 0.267 120.683 120.400 0.027 0.000 2.221 148 K HA 0.679 4.999 4.320 -0.000 0.000 0.258 148 K C -0.023 176.559 176.600 -0.030 0.000 0.944 148 K CA -0.580 55.635 56.287 -0.120 0.000 0.823 148 K CB 1.780 34.173 32.500 -0.179 0.000 1.113 148 K HN 0.509 nan 8.250 nan 0.000 0.431 149 W N -0.109 121.112 121.300 -0.132 0.000 3.059 149 W HA 0.556 5.216 4.660 -0.000 0.000 0.329 149 W C -2.016 174.434 176.519 -0.116 0.000 1.246 149 W CA -0.892 56.371 57.345 -0.136 0.000 1.190 149 W CB 0.227 29.626 29.460 -0.102 0.000 1.423 149 W HN 0.177 nan 8.180 nan 0.000 0.571 150 V N 1.893 121.981 119.914 0.290 0.000 2.841 150 V HA 0.439 4.559 4.120 -0.000 0.000 0.310 150 V C -0.908 175.370 176.094 0.306 0.000 1.090 150 V CA -0.728 61.694 62.300 0.203 0.000 0.930 150 V CB 2.028 33.882 31.823 0.052 0.000 1.014 150 V HN 0.463 nan 8.190 nan 0.000 0.425 151 K N 2.916 123.491 120.400 0.291 0.000 2.450 151 K HA 0.655 4.975 4.320 -0.000 0.000 0.257 151 K C -1.257 175.381 176.600 0.063 0.000 0.953 151 K CA -0.313 56.067 56.287 0.154 0.000 0.844 151 K CB 1.707 34.296 32.500 0.149 0.000 1.103 151 K HN 0.423 nan 8.250 nan 0.000 0.429 152 V N 4.576 124.497 119.914 0.013 0.000 2.546 152 V HA 0.200 4.319 4.120 -0.000 0.000 0.284 152 V C 1.181 177.256 176.094 -0.031 0.000 1.050 152 V CA -0.171 62.109 62.300 -0.032 0.000 0.981 152 V CB 1.456 33.256 31.823 -0.038 0.000 0.990 152 V HN 0.937 nan 8.190 nan 0.000 0.474 153 E N 2.852 123.018 120.200 -0.058 0.000 2.110 153 E HA 0.389 4.738 4.350 -0.000 0.000 0.193 153 E C 0.746 177.320 176.600 -0.044 0.000 0.950 153 E CA 0.927 57.304 56.400 -0.039 0.000 0.840 153 E CB 0.772 30.450 29.700 -0.037 0.000 0.809 153 E HN 0.947 nan 8.360 nan 0.000 0.465 154 G N -0.539 108.198 108.800 -0.105 0.000 2.368 154 G HA2 0.025 3.985 3.960 -0.000 0.000 0.302 154 G HA3 0.025 3.985 3.960 -0.000 0.000 0.302 154 G C -1.907 172.904 174.900 -0.148 0.000 1.329 154 G CA -0.660 44.387 45.100 -0.088 0.000 0.935 154 G HN 0.130 nan 8.290 nan 0.000 0.590 155 W N 1.070 122.393 121.300 0.038 0.000 2.238 155 W HA 0.590 5.250 4.660 -0.000 0.000 0.321 155 W C 0.802 177.336 176.519 0.026 0.000 1.293 155 W CA 0.138 57.504 57.345 0.035 0.000 1.204 155 W CB 0.939 30.423 29.460 0.041 0.000 1.167 155 W HN 0.577 nan 8.180 nan 0.000 0.553 156 E N 1.468 121.837 120.200 0.281 0.000 2.410 156 E HA 0.203 4.553 4.350 -0.000 0.000 0.269 156 E C -0.315 176.391 176.600 0.177 0.000 0.937 156 E CA -1.218 55.286 56.400 0.173 0.000 0.793 156 E CB 1.356 31.110 29.700 0.090 0.000 1.314 156 E HN 0.404 nan 8.360 nan 0.000 0.447 157 N N -0.091 118.675 118.700 0.111 0.000 2.366 157 N HA 0.186 4.925 4.740 -0.000 0.000 0.277 157 N C 0.584 176.136 175.510 0.069 0.000 1.275 157 N CA 0.090 53.190 53.050 0.084 0.000 0.964 157 N CB 0.154 38.674 38.487 0.055 0.000 1.167 157 N HN 0.490 nan 8.380 nan 0.000 0.568 158 A N -0.698 122.150 122.820 0.047 0.000 1.933 158 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 158 A C 1.991 179.590 177.584 0.025 0.000 1.175 158 A CA 1.744 53.801 52.037 0.033 0.000 0.628 158 A CB -1.090 17.919 19.000 0.015 0.000 0.814 158 A HN 0.891 nan 8.150 nan 0.000 0.444 159 E N -0.143 120.070 120.200 0.023 0.000 2.110 159 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 159 E C 2.094 178.706 176.600 0.021 0.000 0.988 159 E CA 0.968 57.378 56.400 0.017 0.000 0.804 159 E CB -0.245 29.465 29.700 0.016 0.000 0.745 159 E HN 0.545 nan 8.360 nan 0.000 0.458 160 A N 1.120 123.958 122.820 0.030 0.000 1.933 160 A HA -0.079 4.240 4.320 -0.000 0.000 0.218 160 A C 2.377 179.978 177.584 0.028 0.000 1.175 160 A CA 1.677 53.733 52.037 0.030 0.000 0.628 160 A CB -0.711 18.312 19.000 0.039 0.000 0.814 160 A HN 0.412 nan 8.150 nan 0.000 0.444 161 A N -0.085 122.757 122.820 0.036 0.000 1.902 161 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 161 A C 2.103 179.698 177.584 0.018 0.000 1.181 161 A CA 1.823 53.879 52.037 0.032 0.000 0.623 161 A CB -0.437 18.590 19.000 0.045 0.000 0.818 161 A HN 0.535 nan 8.150 nan 0.000 0.443 162 K N -0.277 120.130 120.400 0.012 0.000 2.097 162 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 162 K C 2.258 178.861 176.600 0.005 0.000 1.049 162 K CA 1.121 57.409 56.287 0.001 0.000 0.933 162 K CB -0.321 32.176 32.500 -0.005 0.000 0.717 162 K HN 0.449 nan 8.250 nan 0.000 0.442 163 A N 1.283 124.110 122.820 0.011 0.000 1.933 163 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 163 A C 2.059 179.656 177.584 0.021 0.000 1.175 163 A CA 1.782 53.828 52.037 0.015 0.000 0.628 163 A CB -0.384 18.626 19.000 0.015 0.000 0.814 163 A HN 0.312 nan 8.150 nan 0.000 0.444 164 E N 0.238 120.450 120.200 0.019 0.000 2.077 164 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 164 E C 1.684 178.305 176.600 0.034 0.000 0.989 164 E CA 1.397 57.810 56.400 0.020 0.000 0.800 164 E CB -0.369 29.337 29.700 0.011 0.000 0.746 164 E HN 0.646 nan 8.360 nan 0.000 0.452 165 I N -0.393 120.195 120.570 0.030 0.000 2.163 165 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 165 I C 2.236 178.396 176.117 0.072 0.000 1.085 165 I CA 0.901 62.226 61.300 0.042 0.000 1.347 165 I CB -0.309 37.697 38.000 0.010 0.000 1.044 165 I HN 0.058 nan 8.210 nan 0.000 0.408 166 V N 1.047 120.989 119.914 0.047 0.000 2.287 166 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 166 V C 2.719 178.885 176.094 0.120 0.000 1.053 166 V CA 2.144 64.487 62.300 0.072 0.000 1.027 166 V CB -1.083 30.760 31.823 0.034 0.000 0.646 166 V HN 0.524 nan 8.190 nan 0.000 0.447 167 A N -0.637 122.229 122.820 0.077 0.000 1.902 167 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 167 A C 2.467 180.097 177.584 0.076 0.000 1.181 167 A CA 2.340 54.416 52.037 0.066 0.000 0.623 167 A CB -0.660 18.363 19.000 0.039 0.000 0.818 167 A HN 0.515 nan 8.150 nan 0.000 0.443 168 S N -1.510 114.243 115.700 0.088 0.000 2.406 168 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 168 S C 1.595 176.271 174.600 0.126 0.000 1.020 168 S CA 1.080 59.331 58.200 0.084 0.000 0.965 168 S CB -0.436 62.810 63.200 0.076 0.000 0.798 168 S HN 0.603 nan 8.310 nan 0.000 0.488 169 F N 2.774 122.738 119.950 0.024 0.000 2.134 169 F HA -0.081 4.445 4.527 -0.000 0.000 0.299 169 F C 2.328 178.141 175.800 0.021 0.000 1.097 169 F CA 1.317 59.337 58.000 0.033 0.000 1.264 169 F CB -0.141 38.877 39.000 0.030 0.000 1.001 169 F HN 0.073 nan 8.300 nan 0.000 0.479 170 E N 0.209 120.489 120.200 0.133 0.000 2.110 170 E HA -0.246 4.103 4.350 -0.000 0.000 0.193 170 E C 2.350 178.921 176.600 -0.048 0.000 0.988 170 E CA 1.026 57.440 56.400 0.023 0.000 0.804 170 E CB -0.474 29.269 29.700 0.071 0.000 0.745 170 E HN 0.440 nan 8.360 nan 0.000 0.458 171 R N 0.491 120.976 120.500 -0.024 0.000 2.096 171 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 171 R C 2.182 178.439 176.300 -0.071 0.000 1.127 171 R CA 1.313 57.392 56.100 -0.035 0.000 0.968 171 R CB -0.093 30.198 30.300 -0.015 0.000 0.861 171 R HN 0.114 nan 8.270 nan 0.000 0.440 172 A N 0.784 123.540 122.820 -0.107 0.000 1.929 172 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 172 A C 2.019 179.494 177.584 -0.182 0.000 1.176 172 A CA 1.308 53.267 52.037 -0.130 0.000 0.628 172 A CB -0.342 18.581 19.000 -0.127 0.000 0.816 172 A HN 0.334 nan 8.150 nan 0.000 0.444 173 K N -0.333 119.904 120.400 -0.271 0.000 2.057 173 K HA -0.128 4.191 4.320 -0.000 0.000 0.206 173 K C 1.149 177.664 176.600 -0.142 0.000 1.050 173 K CA 1.785 57.911 56.287 -0.269 0.000 0.935 173 K CB -0.155 32.148 32.500 -0.329 0.000 0.715 173 K HN 0.525 nan 8.250 nan 0.000 0.439 174 N N -0.312 118.324 118.700 -0.106 0.000 2.299 174 N HA 0.091 4.831 4.740 -0.000 0.000 0.187 174 N C -0.929 174.548 175.510 -0.054 0.000 1.099 174 N CA 0.200 53.211 53.050 -0.065 0.000 0.867 174 N CB 0.711 39.171 38.487 -0.045 0.000 0.974 174 N HN 0.006 nan 8.380 nan 0.000 0.477 175 K N 0.000 120.365 120.400 -0.059 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 175 K CB 0.000 32.479 32.500 -0.034 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543