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 2wdq_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCHSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 R N 2.816 123.320 120.500 0.007 0.000 2.254 2 R HA 0.769 5.109 4.340 0.000 0.000 0.318 2 R C -1.502 174.791 176.300 -0.012 0.000 1.031 2 R CA -0.487 55.622 56.100 0.015 0.000 0.905 2 R CB 0.973 31.282 30.300 0.016 0.000 1.050 2 R HN 0.869 nan 8.270 nan 0.000 0.456 3 L N 3.836 125.063 121.223 0.007 0.000 2.307 3 L HA 0.385 4.725 4.340 0.000 0.000 0.282 3 L C -0.140 176.639 176.870 -0.151 0.000 1.051 3 L CA -0.388 54.381 54.840 -0.118 0.000 0.804 3 L CB 1.705 43.723 42.059 -0.068 0.000 1.197 3 L HN 0.549 nan 8.230 nan 0.000 0.431 4 E N 3.053 123.049 120.200 -0.340 0.000 2.176 4 E HA 0.543 4.893 4.350 0.000 0.000 0.267 4 E C -1.463 174.905 176.600 -0.386 0.000 0.893 4 E CA -0.443 55.840 56.400 -0.194 0.000 0.761 4 E CB 1.979 31.624 29.700 -0.091 0.000 1.133 4 E HN 0.248 nan 8.360 nan 0.000 0.409 5 F N 0.645 120.645 119.950 0.083 0.000 2.561 5 F HA 0.431 4.958 4.527 0.001 0.000 0.321 5 F C 0.306 176.184 175.800 0.129 0.000 1.065 5 F CA -0.953 57.102 58.000 0.091 0.000 0.934 5 F CB 2.236 41.289 39.000 0.088 0.000 1.215 5 F HN 0.228 nan 8.300 nan 0.000 0.471 6 S N 3.238 119.119 115.700 0.301 0.000 2.659 6 S HA 0.769 5.239 4.470 0.000 0.000 0.312 6 S C -1.175 173.574 174.600 0.248 0.000 1.114 6 S CA -0.415 57.927 58.200 0.237 0.000 1.063 6 S CB 0.169 63.452 63.200 0.138 0.000 0.996 6 S HN 0.511 nan 8.310 nan 0.000 0.478 7 I N 4.509 125.249 120.570 0.285 0.000 2.545 7 I HA 0.342 4.512 4.170 0.000 0.000 0.292 7 I C -0.783 175.495 176.117 0.269 0.000 1.040 7 I CA -1.088 60.363 61.300 0.252 0.000 1.068 7 I CB 1.794 39.910 38.000 0.195 0.000 1.251 7 I HN 0.673 nan 8.210 nan 0.000 0.424 8 Y N 6.167 126.529 120.300 0.103 0.000 2.442 8 Y HA 0.269 4.819 4.550 0.000 0.000 0.330 8 Y C -0.162 175.812 175.900 0.123 0.000 1.129 8 Y CA 0.118 58.276 58.100 0.096 0.000 1.365 8 Y CB 0.396 38.895 38.460 0.065 0.000 1.233 8 Y HN 0.432 nan 8.280 nan 0.000 0.529 9 R N 5.631 126.129 120.500 -0.003 0.000 2.621 9 R HA 0.371 4.711 4.340 0.000 0.000 0.292 9 R C -2.138 174.187 176.300 0.041 0.000 0.969 9 R CA -1.184 54.963 56.100 0.079 0.000 0.887 9 R CB 1.606 31.943 30.300 0.062 0.000 1.180 9 R HN 0.815 nan 8.270 nan 0.000 0.450 10 Y N 1.783 122.090 120.300 0.011 0.000 2.299 10 Y HA 0.292 4.842 4.550 0.000 0.000 0.318 10 Y C -1.639 174.285 175.900 0.040 0.000 1.205 10 Y CA -0.803 57.296 58.100 -0.001 0.000 1.106 10 Y CB 1.474 39.954 38.460 0.033 0.000 1.246 10 Y HN 0.569 nan 8.280 nan 0.000 0.415 11 N N 8.486 126.788 118.700 -0.664 0.000 2.491 11 N HA 0.413 5.153 4.740 0.000 0.000 0.274 11 N C -2.429 172.637 175.510 -0.739 0.000 1.023 11 N CA -2.524 50.193 53.050 -0.555 0.000 0.902 11 N CB 2.637 40.980 38.487 -0.239 0.000 1.267 11 N HN 0.387 nan 8.380 nan 0.000 0.503 12 P HA -0.045 nan 4.420 nan 0.000 0.223 12 P C -0.064 177.132 177.300 -0.173 0.000 1.144 12 P CA 1.002 63.876 63.100 -0.376 0.000 0.783 12 P CB 0.538 32.195 31.700 -0.071 0.000 0.771 13 D N -1.109 119.197 120.400 -0.157 0.000 2.339 13 D HA 0.063 4.703 4.640 0.000 0.000 0.217 13 D C 1.478 177.727 176.300 -0.085 0.000 1.050 13 D CA 0.263 54.211 54.000 -0.087 0.000 0.856 13 D CB 0.761 41.524 40.800 -0.063 0.000 0.922 13 D HN 0.118 nan 8.370 nan 0.000 0.518 14 V N -0.318 119.521 119.914 -0.125 0.000 3.161 14 V HA 0.036 4.156 4.120 0.000 0.000 0.228 14 V C 0.024 176.066 176.094 -0.086 0.000 1.415 14 V CA 0.144 62.388 62.300 -0.093 0.000 1.285 14 V CB 1.301 33.068 31.823 -0.093 0.000 1.100 14 V HN -0.054 nan 8.190 nan 0.000 0.478 15 D N 0.863 121.182 120.400 -0.135 0.000 2.175 15 D HA 0.212 4.852 4.640 0.000 0.000 0.248 15 D C 0.220 176.537 176.300 0.027 0.000 1.047 15 D CA -0.227 53.740 54.000 -0.055 0.000 0.883 15 D CB 2.303 43.077 40.800 -0.043 0.000 1.180 15 D HN 0.031 nan 8.370 nan 0.000 0.438 16 D N 0.529 120.964 120.400 0.058 0.000 2.194 16 D HA 0.035 4.675 4.640 0.000 0.000 0.204 16 D C -0.138 176.248 176.300 0.144 0.000 0.964 16 D CA 0.561 54.610 54.000 0.081 0.000 0.846 16 D CB 0.607 41.432 40.800 0.042 0.000 0.962 16 D HN 0.475 nan 8.370 nan 0.000 0.490 17 A N -0.429 122.482 122.820 0.151 0.000 2.602 17 A HA 0.615 4.935 4.320 0.000 0.000 0.290 17 A C -2.740 174.919 177.584 0.125 0.000 1.114 17 A CA -1.112 50.994 52.037 0.115 0.000 0.683 17 A CB 1.047 20.061 19.000 0.023 0.000 1.281 17 A HN -0.132 nan 8.150 nan 0.000 0.416 18 P HA 0.487 nan 4.420 nan 0.000 0.272 18 P C -0.719 176.452 177.300 -0.215 0.000 1.223 18 P CA -0.065 62.922 63.100 -0.188 0.000 0.784 18 P CB 0.467 31.855 31.700 -0.519 0.000 0.923 19 R N 0.767 121.110 120.500 -0.262 0.000 2.817 19 R HA 0.758 5.098 4.340 0.000 0.000 0.268 19 R C -0.963 175.241 176.300 -0.159 0.000 1.027 19 R CA -1.022 54.983 56.100 -0.159 0.000 0.928 19 R CB 0.907 31.163 30.300 -0.073 0.000 1.228 19 R HN 0.154 nan 8.270 nan 0.000 0.469 20 M N 1.471 121.036 119.600 -0.058 0.000 2.404 20 M HA 0.352 4.833 4.480 0.000 0.000 0.338 20 M C -0.636 175.678 176.300 0.023 0.000 1.150 20 M CA -0.378 54.932 55.300 0.016 0.000 1.016 20 M CB 1.490 34.120 32.600 0.050 0.000 1.672 20 M HN 0.708 nan 8.290 nan 0.000 0.448 21 Q N 1.470 121.311 119.800 0.069 0.000 2.356 21 Q HA 0.389 4.729 4.340 0.000 0.000 0.270 21 Q C -1.610 174.390 176.000 -0.001 0.000 1.058 21 Q CA -0.645 55.150 55.803 -0.013 0.000 0.802 21 Q CB 2.189 30.892 28.738 -0.059 0.000 1.303 21 Q HN 0.545 nan 8.270 nan 0.000 0.444 22 D N 2.304 122.640 120.400 -0.108 0.000 2.210 22 D HA 0.367 5.007 4.640 0.000 0.000 0.249 22 D C -1.269 174.922 176.300 -0.181 0.000 1.062 22 D CA 0.396 54.383 54.000 -0.022 0.000 0.891 22 D CB 0.708 41.505 40.800 -0.005 0.000 1.186 22 D HN 0.364 nan 8.370 nan 0.000 0.432 23 Y N -0.320 120.061 120.300 0.136 0.000 2.492 23 Y HA 0.370 4.920 4.550 0.000 0.000 0.346 23 Y C 0.282 176.315 175.900 0.222 0.000 0.997 23 Y CA -0.774 57.411 58.100 0.142 0.000 1.025 23 Y CB 2.378 40.897 38.460 0.099 0.000 1.263 23 Y HN 0.061 nan 8.280 nan 0.000 0.454 24 T N 3.738 118.481 114.554 0.315 0.000 2.856 24 T HA 0.649 4.999 4.350 0.000 0.000 0.283 24 T C -1.792 173.057 174.700 0.248 0.000 1.008 24 T CA -0.533 61.717 62.100 0.249 0.000 0.997 24 T CB 1.194 70.142 68.868 0.133 0.000 0.992 24 T HN 0.394 nan 8.240 nan 0.000 0.454 25 L N 2.954 124.329 121.223 0.253 0.000 2.476 25 L HA 0.498 4.839 4.340 0.000 0.000 0.269 25 L C -0.847 176.106 176.870 0.139 0.000 0.965 25 L CA -0.515 54.446 54.840 0.202 0.000 0.845 25 L CB 1.864 44.089 42.059 0.275 0.000 1.259 25 L HN 0.425 nan 8.230 nan 0.000 0.403 26 E N 3.572 123.827 120.200 0.092 0.000 2.290 26 E HA 0.606 4.956 4.350 0.000 0.000 0.277 26 E C -0.606 176.030 176.600 0.061 0.000 1.035 26 E CA -0.041 56.398 56.400 0.064 0.000 0.873 26 E CB 1.597 31.325 29.700 0.047 0.000 1.029 26 E HN 0.689 nan 8.360 nan 0.000 0.419 27 A N 2.935 125.787 122.820 0.052 0.000 2.384 27 A HA 0.335 4.655 4.320 0.000 0.000 0.312 27 A C -0.516 177.086 177.584 0.030 0.000 1.113 27 A CA -0.817 51.248 52.037 0.046 0.000 0.779 27 A CB 1.233 20.265 19.000 0.055 0.000 1.307 27 A HN 0.476 nan 8.150 nan 0.000 0.436 28 D N 0.399 120.814 120.400 0.025 0.000 2.383 28 D HA 0.065 4.705 4.640 0.000 0.000 0.252 28 D C 1.036 177.344 176.300 0.015 0.000 1.166 28 D CA 0.293 54.304 54.000 0.018 0.000 0.879 28 D CB 0.925 41.735 40.800 0.016 0.000 1.164 28 D HN 0.606 nan 8.370 nan 0.000 0.462 29 E N 2.215 122.421 120.200 0.011 0.000 2.085 29 E HA -0.151 4.199 4.350 0.000 0.000 0.194 29 E C 1.460 178.064 176.600 0.006 0.000 0.994 29 E CA 1.103 57.507 56.400 0.007 0.000 0.801 29 E CB -0.049 29.655 29.700 0.006 0.000 0.743 29 E HN 0.663 nan 8.360 nan 0.000 0.453 30 G N 0.478 109.282 108.800 0.007 0.000 3.088 30 G HA2 -0.056 3.904 3.960 0.000 0.000 0.212 30 G HA3 -0.056 3.904 3.960 0.000 0.000 0.212 30 G C 0.485 175.388 174.900 0.006 0.000 1.173 30 G CA -0.346 44.757 45.100 0.005 0.000 0.779 30 G HN 0.018 nan 8.290 nan 0.000 0.540 31 R N 0.290 120.795 120.500 0.008 0.000 2.686 31 R HA 0.381 4.721 4.340 0.000 0.000 0.286 31 R C -2.129 174.177 176.300 0.010 0.000 0.969 31 R CA -0.675 55.431 56.100 0.009 0.000 0.898 31 R CB 1.659 31.965 30.300 0.010 0.000 1.183 31 R HN -0.059 nan 8.270 nan 0.000 0.456 32 D N 5.597 126.002 120.400 0.009 0.000 2.454 32 D HA 0.208 4.848 4.640 0.000 0.000 0.225 32 D C 0.223 176.530 176.300 0.012 0.000 1.081 32 D CA -0.461 53.545 54.000 0.010 0.000 0.864 32 D CB 0.879 41.682 40.800 0.005 0.000 1.040 32 D HN 0.533 nan 8.370 nan 0.000 0.517 33 M N 0.889 120.500 119.600 0.018 0.000 2.267 33 M HA 0.473 4.953 4.480 0.000 0.000 0.303 33 M C -0.201 176.108 176.300 0.015 0.000 1.164 33 M CA -0.693 54.617 55.300 0.017 0.000 1.060 33 M CB 1.129 33.742 32.600 0.022 0.000 1.455 33 M HN -0.024 nan 8.290 nan 0.000 0.483 34 M N 1.493 121.097 119.600 0.006 0.000 2.283 34 M HA 0.193 4.673 4.480 0.000 0.000 0.314 34 M C 0.833 177.130 176.300 -0.005 0.000 1.153 34 M CA -0.508 54.792 55.300 -0.001 0.000 1.084 34 M CB 0.726 33.321 32.600 -0.010 0.000 1.468 34 M HN 0.979 nan 8.290 nan 0.000 0.474 35 L N 2.230 123.447 121.223 -0.010 0.000 2.042 35 L HA -0.192 4.148 4.340 0.000 0.000 0.210 35 L C 1.960 178.759 176.870 -0.119 0.000 1.076 35 L CA 1.776 56.599 54.840 -0.028 0.000 0.749 35 L CB -0.824 41.221 42.059 -0.024 0.000 0.893 35 L HN 0.717 nan 8.230 nan 0.000 0.432 36 L N -0.236 120.919 121.223 -0.112 0.000 2.043 36 L HA -0.272 4.069 4.340 0.000 0.000 0.212 36 L C 2.115 178.919 176.870 -0.111 0.000 1.075 36 L CA 2.061 56.818 54.840 -0.139 0.000 0.752 36 L CB -1.061 40.962 42.059 -0.060 0.000 0.891 36 L HN 0.384 nan 8.230 nan 0.000 0.432 37 D N -0.221 120.143 120.400 -0.061 0.000 2.123 37 D HA -0.202 4.438 4.640 0.000 0.000 0.196 37 D C 2.155 178.410 176.300 -0.075 0.000 0.992 37 D CA 1.642 55.618 54.000 -0.041 0.000 0.833 37 D CB -0.211 40.580 40.800 -0.015 0.000 0.954 37 D HN 0.535 nan 8.370 nan 0.000 0.455 38 A N 0.666 123.423 122.820 -0.107 0.000 1.898 38 A HA -0.083 4.237 4.320 0.000 0.000 0.216 38 A C 2.436 179.822 177.584 -0.331 0.000 1.181 38 A CA 0.726 52.661 52.037 -0.170 0.000 0.620 38 A CB -0.700 18.225 19.000 -0.124 0.000 0.819 38 A HN 0.177 nan 8.150 nan 0.000 0.442 39 L N -0.588 120.393 121.223 -0.403 0.000 2.046 39 L HA -0.160 4.180 4.340 0.000 0.000 0.208 39 L C 2.443 179.172 176.870 -0.235 0.000 1.077 39 L CA 1.172 55.674 54.840 -0.563 0.000 0.747 39 L CB -0.455 41.002 42.059 -1.004 0.000 0.896 39 L HN 0.374 nan 8.230 nan 0.000 0.432 40 I N -0.605 119.926 120.570 -0.065 0.000 2.286 40 I HA -0.318 3.852 4.170 0.000 0.000 0.248 40 I C 2.553 178.690 176.117 0.033 0.000 1.115 40 I CA 1.305 62.674 61.300 0.116 0.000 1.392 40 I CB -0.216 37.841 38.000 0.096 0.000 1.065 40 I HN 0.370 nan 8.210 nan 0.000 0.418 41 Q N 0.307 120.084 119.800 -0.038 0.000 2.119 41 Q HA -0.128 4.213 4.340 0.000 0.000 0.201 41 Q C 2.379 178.347 176.000 -0.054 0.000 0.972 41 Q CA 1.159 56.940 55.803 -0.035 0.000 0.847 41 Q CB -0.034 28.683 28.738 -0.035 0.000 0.903 41 Q HN 0.535 nan 8.270 nan 0.000 0.433 42 L N 0.667 121.805 121.223 -0.142 0.000 2.083 42 L HA -0.183 4.158 4.340 0.000 0.000 0.209 42 L C 2.471 179.299 176.870 -0.071 0.000 1.083 42 L CA 1.117 55.848 54.840 -0.182 0.000 0.752 42 L CB -0.349 41.420 42.059 -0.483 0.000 0.899 42 L HN 0.169 nan 8.230 nan 0.000 0.433 43 K N 0.541 120.938 120.400 -0.006 0.000 2.211 43 K HA -0.176 4.144 4.320 0.000 0.000 0.203 43 K C 1.813 178.432 176.600 0.032 0.000 1.050 43 K CA 1.092 57.410 56.287 0.052 0.000 0.945 43 K CB 0.122 32.691 32.500 0.116 0.000 0.732 43 K HN 0.342 nan 8.250 nan 0.000 0.451 44 E N 0.134 120.349 120.200 0.024 0.000 2.204 44 E HA -0.211 4.139 4.350 0.000 0.000 0.195 44 E C 1.774 178.391 176.600 0.029 0.000 0.990 44 E CA 1.115 57.528 56.400 0.021 0.000 0.821 44 E CB 0.122 29.832 29.700 0.017 0.000 0.750 44 E HN 0.240 nan 8.360 nan 0.000 0.477 45 K N 0.538 120.963 120.400 0.041 0.000 2.308 45 K HA -0.048 4.272 4.320 0.000 0.000 0.197 45 K C 0.039 176.690 176.600 0.084 0.000 1.049 45 K CA 0.582 56.905 56.287 0.061 0.000 0.991 45 K CB 0.691 33.236 32.500 0.075 0.000 0.836 45 K HN -0.134 nan 8.250 nan 0.000 0.500 46 D N 0.559 121.019 120.400 0.101 0.000 2.408 46 D HA 0.238 4.878 4.640 0.000 0.000 0.261 46 D C -2.253 174.094 176.300 0.077 0.000 1.190 46 D CA -2.550 51.523 54.000 0.123 0.000 0.910 46 D CB 1.783 42.739 40.800 0.261 0.000 1.097 46 D HN -0.094 nan 8.370 nan 0.000 0.522 47 P HA -0.111 nan 4.420 nan 0.000 0.221 47 P C 1.177 178.484 177.300 0.012 0.000 1.145 47 P CA 0.835 63.946 63.100 0.018 0.000 0.795 47 P CB 0.210 31.915 31.700 0.009 0.000 0.775 48 S N -1.514 114.206 115.700 0.033 0.000 2.561 48 S HA -0.001 4.469 4.470 0.000 0.000 0.225 48 S C 0.767 175.393 174.600 0.044 0.000 0.977 48 S CA -0.205 58.011 58.200 0.027 0.000 0.926 48 S CB -1.044 62.175 63.200 0.032 0.000 0.769 48 S HN -0.019 nan 8.310 nan 0.000 0.533 49 L N 3.389 124.655 121.223 0.071 0.000 2.433 49 L HA 0.421 4.761 4.340 0.000 0.000 0.275 49 L C -0.555 176.364 176.870 0.081 0.000 1.128 49 L CA 0.211 55.118 54.840 0.112 0.000 0.875 49 L CB 0.276 42.400 42.059 0.109 0.000 1.171 49 L HN 0.126 nan 8.230 nan 0.000 0.463 50 S N 6.103 121.852 115.700 0.082 0.000 2.475 50 S HA 0.852 5.322 4.470 0.000 0.000 0.298 50 S C -0.802 173.861 174.600 0.105 0.000 1.119 50 S CA -0.349 57.823 58.200 -0.046 0.000 1.085 50 S CB 0.947 64.128 63.200 -0.030 0.000 1.028 50 S HN 0.518 nan 8.310 nan 0.000 0.489 51 F N -0.771 119.171 119.950 -0.014 0.000 2.741 51 F HA 0.623 5.151 4.527 0.001 0.000 0.311 51 F C -0.806 174.984 175.800 -0.016 0.000 1.149 51 F CA -1.475 56.514 58.000 -0.018 0.000 0.930 51 F CB 0.997 39.973 39.000 -0.039 0.000 1.312 51 F HN 0.261 nan 8.300 nan 0.000 0.450 52 R N 1.891 122.496 120.500 0.175 0.000 2.457 52 R HA 0.764 5.105 4.340 0.000 0.000 0.284 52 R C -0.535 175.867 176.300 0.170 0.000 1.024 52 R CA -0.983 55.170 56.100 0.088 0.000 1.025 52 R CB 1.430 31.768 30.300 0.065 0.000 1.063 52 R HN 0.853 nan 8.270 nan 0.000 0.493 53 R N 0.112 120.671 120.500 0.098 0.000 2.690 53 R HA 0.350 4.690 4.340 0.000 0.000 0.269 53 R C -1.269 175.061 176.300 0.050 0.000 1.037 53 R CA -0.626 55.538 56.100 0.106 0.000 0.877 53 R CB 1.289 31.700 30.300 0.185 0.000 1.255 53 R HN 0.659 nan 8.270 nan 0.000 0.467 54 S N -0.400 115.324 115.700 0.041 0.000 5.328 54 S HA 0.017 4.487 4.470 0.000 0.000 0.141 54 S C 1.449 176.062 174.600 0.022 0.000 1.049 54 S CA 0.579 58.794 58.200 0.025 0.000 1.374 54 S CB -0.837 62.375 63.200 0.019 0.000 2.027 54 S HN 0.863 nan 8.310 nan 0.000 0.659 55 C N 4.301 123.611 119.300 0.018 0.000 2.432 55 C HA 0.291 4.752 4.460 0.000 0.000 0.282 55 C C 1.541 176.538 174.990 0.013 0.000 1.388 55 C CA 1.191 60.217 59.018 0.013 0.000 1.777 55 C CB -1.693 26.053 27.740 0.010 0.000 1.882 55 C HN 0.982 nan 8.230 nan 0.000 0.520 56 R N 2.188 122.698 120.500 0.016 0.000 3.722 56 R HA -0.270 4.070 4.340 0.000 0.000 0.284 56 R C 0.090 176.393 176.300 0.005 0.000 1.165 56 R CA 2.101 58.209 56.100 0.013 0.000 0.779 56 R CB -3.400 26.911 30.300 0.017 0.000 1.179 56 R HN 0.895 nan 8.270 nan 0.000 0.491 57 E N -2.063 118.138 120.200 0.003 0.000 2.846 57 E HA 0.322 4.672 4.350 0.000 0.000 0.211 57 E C 0.862 177.459 176.600 -0.006 0.000 0.975 57 E CA -0.402 55.998 56.400 -0.001 0.000 1.211 57 E CB 0.276 29.976 29.700 0.001 0.000 1.052 57 E HN 0.673 nan 8.360 nan 0.000 0.487 58 G N 0.689 109.485 108.800 -0.007 0.000 2.147 58 G HA2 -0.282 3.679 3.960 0.000 0.000 0.244 58 G HA3 -0.282 3.679 3.960 0.000 0.000 0.244 58 G C 0.680 175.570 174.900 -0.017 0.000 1.005 58 G CA 0.445 45.536 45.100 -0.014 0.000 0.713 58 G HN 0.280 nan 8.290 nan 0.000 0.515 59 V N -0.339 119.569 119.914 -0.010 0.000 3.307 59 V HA -0.018 4.102 4.120 0.000 0.000 0.244 59 V C 2.821 178.911 176.094 -0.006 0.000 1.196 59 V CA 1.694 63.988 62.300 -0.011 0.000 1.132 59 V CB 0.192 32.013 31.823 -0.005 0.000 0.875 59 V HN 1.068 nan 8.190 nan 0.000 0.468 60 C N 0.564 119.864 119.300 0.000 0.000 2.495 60 C HA 0.441 4.902 4.460 0.000 0.000 0.275 60 C C 2.087 177.081 174.990 0.007 0.000 1.392 60 C CA 0.232 59.254 59.018 0.007 0.000 1.766 60 C CB -0.643 27.105 27.740 0.012 0.000 1.933 60 C HN 0.938 nan 8.230 nan 0.000 0.519 61 G N 0.896 109.695 108.800 -0.002 0.000 2.143 61 G HA2 -0.290 3.671 3.960 0.000 0.000 0.248 61 G HA3 -0.290 3.671 3.960 0.000 0.000 0.248 61 G C 0.927 175.825 174.900 -0.004 0.000 0.991 61 G CA 0.761 45.855 45.100 -0.010 0.000 0.689 61 G HN 0.592 nan 8.290 nan 0.000 0.522 62 S N 0.673 116.379 115.700 0.011 0.000 2.368 62 S HA -0.016 4.455 4.470 0.000 0.000 0.224 62 S C 1.514 176.125 174.600 0.018 0.000 1.029 62 S CA 1.566 59.781 58.200 0.025 0.000 0.988 62 S CB -0.091 63.131 63.200 0.037 0.000 0.838 62 S HN 0.854 nan 8.310 nan 0.000 0.462 63 D N 0.811 121.218 120.400 0.011 0.000 2.894 63 D HA 0.247 4.887 4.640 0.000 0.000 0.273 63 D C 0.332 176.617 176.300 -0.025 0.000 1.328 63 D CA -0.365 53.644 54.000 0.014 0.000 0.845 63 D CB -0.528 40.292 40.800 0.033 0.000 1.072 63 D HN 0.157 nan 8.370 nan 0.000 0.484 64 G N 0.548 109.319 108.800 -0.048 0.000 2.340 64 G HA2 0.448 4.408 3.960 0.000 0.000 0.245 64 G HA3 0.448 4.408 3.960 0.000 0.000 0.245 64 G C -0.313 174.545 174.900 -0.070 0.000 1.294 64 G CA -0.131 44.925 45.100 -0.073 0.000 0.896 64 G HN 0.361 nan 8.290 nan 0.000 0.522 65 L N 1.399 122.582 121.223 -0.067 0.000 2.469 65 L HA 0.372 4.712 4.340 0.000 0.000 0.256 65 L C -0.209 176.626 176.870 -0.058 0.000 1.006 65 L CA -1.117 53.682 54.840 -0.067 0.000 0.832 65 L CB 2.389 44.408 42.059 -0.066 0.000 1.421 65 L HN 0.472 nan 8.230 nan 0.000 0.410 66 N N 2.303 120.967 118.700 -0.061 0.000 2.406 66 N HA 0.426 5.166 4.740 0.000 0.000 0.251 66 N C -1.477 174.020 175.510 -0.021 0.000 1.069 66 N CA -0.233 52.794 53.050 -0.039 0.000 0.947 66 N CB 0.738 39.195 38.487 -0.049 0.000 1.111 66 N HN 0.504 nan 8.380 nan 0.000 0.497 67 M N 2.778 122.372 119.600 -0.010 0.000 2.181 67 M HA 0.224 4.704 4.480 0.000 0.000 0.323 67 M C 0.171 176.477 176.300 0.009 0.000 1.004 67 M CA -0.632 54.670 55.300 0.004 0.000 0.941 67 M CB 1.160 33.761 32.600 0.001 0.000 1.579 67 M HN 0.379 nan 8.290 nan 0.000 0.427 68 N N 2.495 121.205 118.700 0.017 0.000 2.710 68 N HA -0.202 4.539 4.740 0.000 0.000 0.249 68 N C 0.727 176.246 175.510 0.015 0.000 1.059 68 N CA 1.696 54.754 53.050 0.014 0.000 0.720 68 N CB -1.012 37.478 38.487 0.005 0.000 0.983 68 N HN 1.207 nan 8.380 nan 0.000 0.544 69 G N -1.523 107.287 108.800 0.016 0.000 2.194 69 G HA2 -0.327 3.633 3.960 0.000 0.000 0.236 69 G HA3 -0.327 3.633 3.960 0.000 0.000 0.236 69 G C -0.025 174.890 174.900 0.025 0.000 0.987 69 G CA 0.549 45.662 45.100 0.022 0.000 0.635 69 G HN 0.664 nan 8.290 nan 0.000 0.520 70 K N 0.685 121.093 120.400 0.014 0.000 2.397 70 K HA 0.507 4.828 4.320 0.000 0.000 0.253 70 K C -0.344 176.256 176.600 -0.001 0.000 0.932 70 K CA -0.903 55.391 56.287 0.012 0.000 0.795 70 K CB 0.621 33.125 32.500 0.007 0.000 1.159 70 K HN 0.055 nan 8.250 nan 0.000 0.424 71 N N 1.211 119.910 118.700 -0.003 0.000 2.453 71 N HA 0.363 5.103 4.740 0.000 0.000 0.253 71 N C -0.011 175.481 175.510 -0.031 0.000 1.252 71 N CA 0.507 53.543 53.050 -0.023 0.000 0.917 71 N CB 1.455 39.924 38.487 -0.030 0.000 1.117 71 N HN 0.856 nan 8.380 nan 0.000 0.442 72 G N -0.525 108.250 108.800 -0.042 0.000 2.340 72 G HA2 0.352 4.312 3.960 0.000 0.000 0.299 72 G HA3 0.352 4.312 3.960 0.000 0.000 0.299 72 G C -1.756 173.116 174.900 -0.047 0.000 1.291 72 G CA -0.787 44.288 45.100 -0.042 0.000 0.841 72 G HN 0.364 nan 8.290 nan 0.000 0.500 73 L N 1.127 122.326 121.223 -0.041 0.000 2.282 73 L HA 0.532 4.872 4.340 0.000 0.000 0.288 73 L C 1.734 178.582 176.870 -0.038 0.000 1.033 73 L CA -0.426 54.390 54.840 -0.040 0.000 0.807 73 L CB 1.753 43.792 42.059 -0.034 0.000 1.209 73 L HN 0.835 nan 8.230 nan 0.000 0.423 74 A N 2.187 124.979 122.820 -0.047 0.000 1.940 74 A HA -0.204 4.117 4.320 0.000 0.000 0.219 74 A C 2.153 179.710 177.584 -0.046 0.000 1.176 74 A CA 1.992 53.992 52.037 -0.061 0.000 0.631 74 A CB -0.832 18.103 19.000 -0.108 0.000 0.814 74 A HN 0.998 nan 8.150 nan 0.000 0.446 75 C N -1.061 118.221 119.300 -0.031 0.000 2.456 75 C HA 0.304 4.765 4.460 0.000 0.000 0.279 75 C C 1.761 176.742 174.990 -0.016 0.000 1.427 75 C CA 0.442 59.449 59.018 -0.019 0.000 1.778 75 C CB -1.585 26.151 27.740 -0.007 0.000 1.842 75 C HN 0.714 nan 8.230 nan 0.000 0.531 76 I N -1.667 118.892 120.570 -0.018 0.000 3.966 76 I HA 0.302 4.472 4.170 0.000 0.000 0.324 76 I C -0.455 175.654 176.117 -0.014 0.000 1.517 76 I CA -0.040 61.252 61.300 -0.014 0.000 1.117 76 I CB -0.220 37.771 38.000 -0.015 0.000 1.190 76 I HN -0.045 nan 8.210 nan 0.000 0.466 77 T N 4.559 119.104 114.554 -0.016 0.000 2.781 77 T HA 0.412 4.763 4.350 0.000 0.000 0.305 77 T C -2.538 172.160 174.700 -0.004 0.000 1.001 77 T CA -1.137 60.956 62.100 -0.011 0.000 0.950 77 T CB 0.957 69.817 68.868 -0.013 0.000 0.955 77 T HN 0.068 nan 8.240 nan 0.000 0.471 78 P HA 0.204 nan 4.420 nan 0.000 0.271 78 P C 1.088 178.393 177.300 0.009 0.000 1.216 78 P CA -0.578 62.524 63.100 0.003 0.000 0.776 78 P CB 0.532 32.232 31.700 -0.000 0.000 0.881 79 I N 1.976 122.558 120.570 0.019 0.000 2.248 79 I HA -0.250 3.920 4.170 0.000 0.000 0.248 79 I C 2.090 178.205 176.117 -0.003 0.000 1.107 79 I CA 2.272 63.587 61.300 0.024 0.000 1.373 79 I CB -1.645 36.383 38.000 0.046 0.000 1.055 79 I HN 0.392 nan 8.210 nan 0.000 0.418 80 S N 1.118 116.815 115.700 -0.004 0.000 2.442 80 S HA -0.062 4.408 4.470 0.000 0.000 0.236 80 S C 2.061 176.653 174.600 -0.014 0.000 1.007 80 S CA 0.880 59.074 58.200 -0.011 0.000 0.965 80 S CB -0.426 62.770 63.200 -0.007 0.000 0.773 80 S HN 0.412 nan 8.310 nan 0.000 0.504 81 A N 0.810 123.624 122.820 -0.010 0.000 2.123 81 A HA 0.442 4.762 4.320 0.000 0.000 0.214 81 A C 2.032 179.608 177.584 -0.014 0.000 1.152 81 A CA 0.523 52.553 52.037 -0.011 0.000 0.728 81 A CB -0.372 18.623 19.000 -0.008 0.000 0.814 81 A HN 0.566 nan 8.150 nan 0.000 0.464 82 L N -1.351 119.861 121.223 -0.019 0.000 2.575 82 L HA 0.166 4.506 4.340 0.000 0.000 0.228 82 L C 0.515 177.352 176.870 -0.054 0.000 1.075 82 L CA -0.164 54.660 54.840 -0.027 0.000 0.867 82 L CB -0.017 42.034 42.059 -0.014 0.000 1.097 82 L HN 0.221 nan 8.230 nan 0.000 0.485 83 N N 1.800 120.463 118.700 -0.061 0.000 2.415 83 N HA 0.128 4.868 4.740 0.000 0.000 0.246 83 N C -0.876 174.596 175.510 -0.063 0.000 1.078 83 N CA 0.162 53.159 53.050 -0.087 0.000 0.942 83 N CB 0.443 38.880 38.487 -0.084 0.000 1.140 83 N HN 0.129 nan 8.380 nan 0.000 0.501 84 Q N 3.670 123.431 119.800 -0.066 0.000 2.316 84 Q HA 0.440 4.780 4.340 0.000 0.000 0.264 84 Q C -2.152 173.819 176.000 -0.049 0.000 0.987 84 Q CA -2.011 53.764 55.803 -0.047 0.000 0.852 84 Q CB 1.681 30.398 28.738 -0.036 0.000 1.287 84 Q HN 0.508 nan 8.270 nan 0.000 0.448 85 P HA -0.100 nan 4.420 nan 0.000 0.261 85 P C 0.596 177.878 177.300 -0.031 0.000 1.173 85 P CA 1.005 64.085 63.100 -0.034 0.000 0.760 85 P CB 0.426 32.111 31.700 -0.024 0.000 0.783 86 G N 2.036 110.816 108.800 -0.033 0.000 2.180 86 G HA2 -0.292 3.668 3.960 0.000 0.000 0.263 86 G HA3 -0.292 3.668 3.960 0.000 0.000 0.263 86 G C 0.041 174.924 174.900 -0.029 0.000 0.989 86 G CA 0.518 45.602 45.100 -0.027 0.000 0.692 86 G HN 0.601 nan 8.290 nan 0.000 0.526 87 K N -0.252 120.124 120.400 -0.041 0.000 2.328 87 K HA 0.564 4.884 4.320 0.000 0.000 0.246 87 K C 0.143 176.706 176.600 -0.062 0.000 0.955 87 K CA -0.893 55.370 56.287 -0.040 0.000 0.817 87 K CB 1.514 33.994 32.500 -0.034 0.000 1.208 87 K HN 0.156 nan 8.250 nan 0.000 0.432 88 K N 1.693 122.065 120.400 -0.047 0.000 2.218 88 K HA 0.291 4.611 4.320 0.000 0.000 0.276 88 K C -0.233 176.320 176.600 -0.078 0.000 1.022 88 K CA -0.342 55.906 56.287 -0.065 0.000 0.946 88 K CB 0.663 33.159 32.500 -0.007 0.000 1.000 88 K HN 0.379 nan 8.250 nan 0.000 0.468 89 I N 2.913 123.386 120.570 -0.163 0.000 2.505 89 I HA -0.011 4.159 4.170 0.000 0.000 0.287 89 I C -0.356 175.792 176.117 0.052 0.000 1.104 89 I CA -0.358 60.877 61.300 -0.107 0.000 1.387 89 I CB 0.451 38.279 38.000 -0.287 0.000 1.404 89 I HN 0.181 nan 8.210 nan 0.000 0.528 90 V N 8.456 128.406 119.914 0.059 0.000 2.350 90 V HA 0.397 4.518 4.120 0.000 0.000 0.276 90 V C 0.116 176.264 176.094 0.090 0.000 1.028 90 V CA -0.378 61.976 62.300 0.089 0.000 0.860 90 V CB 1.168 33.028 31.823 0.063 0.000 0.990 90 V HN 0.458 nan 8.190 nan 0.000 0.453 91 I N 6.075 126.714 120.570 0.115 0.000 2.389 91 I HA 0.627 4.797 4.170 0.000 0.000 0.288 91 I C 0.115 176.272 176.117 0.067 0.000 0.999 91 I CA -0.379 60.962 61.300 0.069 0.000 1.129 91 I CB 1.484 39.513 38.000 0.047 0.000 1.288 91 I HN 0.533 nan 8.210 nan 0.000 0.444 92 R N 5.656 126.155 120.500 -0.002 0.000 2.836 92 R HA 0.569 4.909 4.340 0.000 0.000 0.269 92 R C -2.780 173.402 176.300 -0.197 0.000 1.010 92 R CA -1.851 54.194 56.100 -0.092 0.000 0.930 92 R CB 1.975 32.226 30.300 -0.081 0.000 1.218 92 R HN 0.228 nan 8.270 nan 0.000 0.473 93 P HA 0.063 nan 4.420 nan 0.000 0.272 93 P C -0.361 176.810 177.300 -0.214 0.000 1.230 93 P CA -0.308 62.618 63.100 -0.289 0.000 0.788 93 P CB 0.447 31.905 31.700 -0.403 0.000 0.949 94 L N 2.340 123.475 121.223 -0.146 0.000 2.559 94 L HA 0.053 4.393 4.340 0.000 0.000 0.282 94 L C -1.849 174.956 176.870 -0.109 0.000 1.232 94 L CA -1.228 53.548 54.840 -0.106 0.000 0.885 94 L CB -0.671 41.324 42.059 -0.106 0.000 1.131 94 L HN 0.258 nan 8.230 nan 0.000 0.498 95 P HA 0.163 nan 4.420 nan 0.000 0.274 95 P C 0.679 177.909 177.300 -0.116 0.000 1.231 95 P CA 0.264 63.272 63.100 -0.154 0.000 0.790 95 P CB 1.126 32.728 31.700 -0.163 0.000 0.951 96 G N 0.612 109.248 108.800 -0.272 0.000 2.217 96 G HA2 -0.205 3.756 3.960 0.000 0.000 0.246 96 G HA3 -0.205 3.756 3.960 0.000 0.000 0.246 96 G C -0.190 174.686 174.900 -0.039 0.000 0.990 96 G CA -0.255 44.722 45.100 -0.205 0.000 0.627 96 G HN 0.443 nan 8.290 nan 0.000 0.522 97 L N 1.177 122.383 121.223 -0.027 0.000 2.334 97 L HA 0.555 4.895 4.340 0.000 0.000 0.272 97 L C -1.988 174.863 176.870 -0.032 0.000 1.020 97 L CA -2.400 52.440 54.840 0.000 0.000 0.812 97 L CB 1.529 43.596 42.059 0.013 0.000 1.264 97 L HN -0.144 nan 8.230 nan 0.000 0.439 98 P HA 0.042 nan 4.420 nan 0.000 0.268 98 P C -0.821 176.476 177.300 -0.005 0.000 1.204 98 P CA -0.207 62.886 63.100 -0.012 0.000 0.768 98 P CB 0.539 32.247 31.700 0.012 0.000 0.842 99 V N 5.336 125.245 119.914 -0.008 0.000 2.432 99 V HA 0.097 4.217 4.120 0.000 0.000 0.271 99 V C 1.700 177.872 176.094 0.129 0.000 1.046 99 V CA 0.200 62.527 62.300 0.044 0.000 0.945 99 V CB 0.533 32.394 31.823 0.063 0.000 0.992 99 V HN 0.537 nan 8.190 nan 0.000 0.471 100 I N 3.437 124.089 120.570 0.137 0.000 2.333 100 I HA 0.094 4.264 4.170 0.000 0.000 0.246 100 I C 1.084 177.336 176.117 0.224 0.000 1.106 100 I CA 0.742 62.138 61.300 0.159 0.000 1.411 100 I CB 0.163 38.224 38.000 0.102 0.000 1.082 100 I HN 0.651 nan 8.210 nan 0.000 0.420 101 R N 0.478 121.112 120.500 0.223 0.000 2.808 101 R HA 0.131 4.472 4.340 0.000 0.000 0.254 101 R C -0.637 175.791 176.300 0.214 0.000 1.145 101 R CA -0.343 55.878 56.100 0.202 0.000 1.066 101 R CB 0.430 30.784 30.300 0.090 0.000 1.268 101 R HN 0.046 nan 8.270 nan 0.000 0.447 102 D N 2.358 122.922 120.400 0.274 0.000 4.056 102 D HA -0.325 4.315 4.640 0.000 0.000 0.169 102 D C 0.721 177.194 176.300 0.288 0.000 0.744 102 D CA 2.468 56.645 54.000 0.296 0.000 1.006 102 D CB -0.549 40.374 40.800 0.205 0.000 0.448 102 D HN 0.559 nan 8.370 nan 0.000 0.412 103 L N 0.651 121.992 121.223 0.196 0.000 2.653 103 L HA 0.196 4.537 4.340 0.000 0.000 0.231 103 L C 0.133 177.047 176.870 0.074 0.000 1.153 103 L CA -0.146 54.759 54.840 0.109 0.000 0.933 103 L CB 0.524 42.651 42.059 0.112 0.000 1.175 103 L HN -0.033 nan 8.230 nan 0.000 0.473 104 V N 1.534 121.503 119.914 0.093 0.000 2.364 104 V HA 0.231 4.351 4.120 0.000 0.000 0.272 104 V C 0.324 176.445 176.094 0.045 0.000 1.036 104 V CA -0.708 61.631 62.300 0.065 0.000 0.880 104 V CB 1.432 33.297 31.823 0.069 0.000 0.991 104 V HN 0.051 nan 8.190 nan 0.000 0.460 105 V N 1.243 121.161 119.914 0.008 0.000 2.834 105 V HA 0.608 4.728 4.120 0.000 0.000 0.313 105 V C -0.054 176.042 176.094 0.004 0.000 1.060 105 V CA -0.838 61.457 62.300 -0.008 0.000 0.989 105 V CB 1.921 33.712 31.823 -0.052 0.000 1.041 105 V HN 0.712 nan 8.190 nan 0.000 0.459 106 D N 3.442 123.850 120.400 0.013 0.000 2.338 106 D HA 0.224 4.864 4.640 0.000 0.000 0.255 106 D C 0.748 177.039 176.300 -0.015 0.000 1.237 106 D CA -0.197 53.817 54.000 0.024 0.000 0.883 106 D CB 1.201 42.026 40.800 0.041 0.000 1.087 106 D HN 0.565 nan 8.370 nan 0.000 0.485 107 M N 2.738 122.299 119.600 -0.065 0.000 2.618 107 M HA 0.089 4.569 4.480 0.000 0.000 0.240 107 M C 1.906 178.034 176.300 -0.286 0.000 1.123 107 M CA 0.023 55.157 55.300 -0.277 0.000 1.060 107 M CB -0.329 31.924 32.600 -0.579 0.000 1.535 107 M HN 0.474 nan 8.290 nan 0.000 0.507 108 G N 1.145 109.930 108.800 -0.025 0.000 2.574 108 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 108 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 108 G C 1.408 176.371 174.900 0.104 0.000 1.173 108 G CA 0.932 46.093 45.100 0.102 0.000 0.772 108 G HN 0.484 nan 8.290 nan 0.000 0.585 109 Q N -0.942 118.916 119.800 0.098 0.000 2.124 109 Q HA -0.066 4.275 4.340 0.000 0.000 0.202 109 Q C 2.224 178.364 176.000 0.234 0.000 0.977 109 Q CA 1.236 57.122 55.803 0.138 0.000 0.850 109 Q CB -0.263 28.539 28.738 0.106 0.000 0.901 109 Q HN 0.555 nan 8.270 nan 0.000 0.429 110 F N -0.191 119.787 119.950 0.047 0.000 2.146 110 F HA -0.229 4.298 4.527 0.000 0.000 0.298 110 F C 1.475 177.290 175.800 0.024 0.000 1.096 110 F CA 1.239 59.242 58.000 0.005 0.000 1.275 110 F CB -0.122 38.740 39.000 -0.230 0.000 1.008 110 F HN 0.024 nan 8.300 nan 0.000 0.480 111 Y N 0.321 120.697 120.300 0.127 0.000 2.242 111 Y HA 0.004 4.555 4.550 0.000 0.000 0.291 111 Y C 2.609 178.550 175.900 0.068 0.000 1.137 111 Y CA 0.504 58.633 58.100 0.049 0.000 1.181 111 Y CB -1.704 36.832 38.460 0.126 0.000 0.989 111 Y HN 0.150 nan 8.280 nan 0.000 0.527 112 A N 0.038 122.982 122.820 0.207 0.000 1.902 112 A HA -0.205 4.115 4.320 0.000 0.000 0.217 112 A C 2.173 179.808 177.584 0.085 0.000 1.181 112 A CA 1.585 53.703 52.037 0.136 0.000 0.623 112 A CB -0.491 18.573 19.000 0.107 0.000 0.818 112 A HN 0.307 nan 8.150 nan 0.000 0.443 113 Q N -1.589 118.249 119.800 0.063 0.000 2.119 113 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 113 Q C 1.905 177.900 176.000 -0.008 0.000 0.972 113 Q CA 1.645 57.460 55.803 0.020 0.000 0.847 113 Q CB -0.754 28.008 28.738 0.041 0.000 0.903 113 Q HN 0.815 nan 8.270 nan 0.000 0.433 114 Y N 2.262 122.447 120.300 -0.191 0.000 2.081 114 Y HA -0.241 4.309 4.550 0.000 0.000 0.280 114 Y C 1.945 177.793 175.900 -0.086 0.000 1.163 114 Y CA 1.972 59.973 58.100 -0.165 0.000 1.135 114 Y CB -0.099 38.260 38.460 -0.169 0.000 0.970 114 Y HN 0.213 nan 8.280 nan 0.000 0.498 115 E N -0.257 119.939 120.200 -0.007 0.000 2.153 115 E HA -0.222 4.129 4.350 0.000 0.000 0.194 115 E C 2.140 178.669 176.600 -0.118 0.000 0.988 115 E CA 1.194 57.542 56.400 -0.087 0.000 0.811 115 E CB -0.177 29.546 29.700 0.038 0.000 0.746 115 E HN 0.435 nan 8.360 nan 0.000 0.466 116 K N 0.679 121.036 120.400 -0.072 0.000 2.209 116 K HA -0.147 4.173 4.320 0.000 0.000 0.204 116 K C 1.736 178.263 176.600 -0.122 0.000 1.048 116 K CA 1.016 57.264 56.287 -0.066 0.000 0.940 116 K CB -0.074 32.409 32.500 -0.028 0.000 0.729 116 K HN 0.186 nan 8.250 nan 0.000 0.451 117 I N -1.336 119.125 120.570 -0.182 0.000 3.810 117 I HA 0.089 4.259 4.170 0.000 0.000 0.322 117 I C -0.784 175.111 176.117 -0.369 0.000 1.288 117 I CA -0.112 61.064 61.300 -0.207 0.000 1.143 117 I CB -0.320 37.594 38.000 -0.143 0.000 1.012 117 I HN -0.073 nan 8.210 nan 0.000 0.423 118 K N 0.903 121.008 120.400 -0.491 0.000 3.939 118 K HA -0.107 4.213 4.320 0.000 0.000 0.281 118 K C -2.122 173.629 176.600 -1.416 0.000 0.981 118 K CA 0.513 56.237 56.287 -0.939 0.000 0.833 118 K CB -1.265 30.815 32.500 -0.700 0.000 1.501 118 K HN 0.374 nan 8.250 nan 0.000 0.445 119 P HA 0.041 nan 4.420 nan 0.000 0.225 119 P C -1.225 175.376 177.300 -1.165 0.000 1.813 119 P CA 0.216 62.671 63.100 -1.075 0.000 1.013 119 P CB -0.499 30.656 31.700 -0.909 0.000 1.961 120 Y N -1.490 118.027 120.300 -1.305 0.000 2.581 120 Y HA 0.460 5.011 4.550 0.000 0.000 0.337 120 Y C -0.547 174.899 175.900 -0.756 0.000 1.108 120 Y CA -2.325 55.307 58.100 -0.781 0.000 1.033 120 Y CB 0.290 38.552 38.460 -0.329 0.000 1.318 120 Y HN -0.211 nan 8.280 nan 0.000 0.459 121 L N 2.906 124.121 121.223 -0.015 0.000 2.513 121 L HA 0.252 4.592 4.340 0.000 0.000 0.272 121 L C -0.862 176.035 176.870 0.045 0.000 1.187 121 L CA 0.465 55.365 54.840 0.100 0.000 0.895 121 L CB -0.073 42.084 42.059 0.165 0.000 1.147 121 L HN 0.658 nan 8.230 nan 0.000 0.483 122 L N 6.405 127.631 121.223 0.004 0.000 2.295 122 L HA 0.457 4.797 4.340 0.000 0.000 0.281 122 L C -0.230 176.642 176.870 0.002 0.000 1.018 122 L CA -0.264 54.583 54.840 0.011 0.000 0.841 122 L CB 0.874 42.922 42.059 -0.019 0.000 1.218 122 L HN 0.635 nan 8.230 nan 0.000 0.424 123 N N 2.393 121.100 118.700 0.012 0.000 2.399 123 N HA 0.103 4.843 4.740 0.000 0.000 0.284 123 N C 0.180 175.703 175.510 0.022 0.000 1.025 123 N CA -0.468 52.584 53.050 0.002 0.000 0.885 123 N CB 1.608 40.088 38.487 -0.011 0.000 1.339 123 N HN 0.579 nan 8.380 nan 0.000 0.487 124 N N 2.990 121.700 118.700 0.016 0.000 2.521 124 N HA 0.054 4.794 4.740 0.000 0.000 0.188 124 N C 1.128 176.654 175.510 0.026 0.000 1.146 124 N CA 0.877 53.937 53.050 0.017 0.000 0.893 124 N CB -0.219 38.274 38.487 0.010 0.000 0.975 124 N HN 0.793 nan 8.380 nan 0.000 0.451 125 G N -1.029 107.798 108.800 0.045 0.000 2.184 125 G HA2 -0.338 3.623 3.960 0.000 0.000 0.264 125 G HA3 -0.338 3.623 3.960 0.000 0.000 0.264 125 G C -0.307 174.617 174.900 0.040 0.000 0.975 125 G CA 0.367 45.496 45.100 0.049 0.000 0.642 125 G HN 0.547 nan 8.290 nan 0.000 0.536 126 Q N -0.029 119.792 119.800 0.036 0.000 2.299 126 Q HA 0.471 4.811 4.340 0.000 0.000 0.246 126 Q C 0.611 176.632 176.000 0.036 0.000 0.935 126 Q CA -0.408 55.411 55.803 0.027 0.000 0.887 126 Q CB 0.468 29.218 28.738 0.019 0.000 1.223 126 Q HN 0.303 nan 8.270 nan 0.000 0.439 127 N N 0.780 119.496 118.700 0.026 0.000 2.738 127 N HA -0.111 4.629 4.740 0.000 0.000 0.249 127 N C -2.469 173.063 175.510 0.038 0.000 1.047 127 N CA 0.349 53.416 53.050 0.027 0.000 0.707 127 N CB -1.344 37.161 38.487 0.029 0.000 0.937 127 N HN 0.512 nan 8.380 nan 0.000 0.545 128 P HA 0.149 nan 4.420 nan 0.000 0.268 128 P C -1.995 175.291 177.300 -0.024 0.000 1.208 128 P CA -0.490 62.615 63.100 0.008 0.000 0.777 128 P CB 0.091 31.784 31.700 -0.013 0.000 0.875 129 P HA 0.152 nan 4.420 nan 0.000 0.276 129 P C 0.374 177.622 177.300 -0.086 0.000 1.252 129 P CA -0.377 62.670 63.100 -0.089 0.000 0.802 129 P CB 0.726 32.317 31.700 -0.182 0.000 1.035 130 A N 1.954 124.738 122.820 -0.060 0.000 1.929 130 A HA -0.074 4.246 4.320 0.000 0.000 0.216 130 A C 1.822 179.370 177.584 -0.061 0.000 1.176 130 A CA 1.187 53.194 52.037 -0.050 0.000 0.628 130 A CB -0.362 18.618 19.000 -0.033 0.000 0.816 130 A HN 0.582 nan 8.150 nan 0.000 0.444 131 R N -1.023 119.434 120.500 -0.073 0.000 2.548 131 R HA 0.222 4.562 4.340 0.000 0.000 0.107 131 R C -0.327 175.905 176.300 -0.114 0.000 1.296 131 R CA -0.196 55.860 56.100 -0.075 0.000 1.097 131 R CB -0.138 30.134 30.300 -0.048 0.000 0.937 131 R HN 0.427 nan 8.270 nan 0.000 0.400 132 E N 2.966 123.113 120.200 -0.087 0.000 2.374 132 E HA 0.060 4.410 4.350 0.000 0.000 0.260 132 E C -0.660 175.872 176.600 -0.113 0.000 1.101 132 E CA -0.123 56.219 56.400 -0.096 0.000 0.907 132 E CB 0.374 30.056 29.700 -0.030 0.000 1.014 132 E HN 0.304 nan 8.360 nan 0.000 0.427 133 H N 1.280 120.342 119.070 -0.013 0.000 3.001 133 H HA 0.037 4.593 4.556 0.000 0.000 0.334 133 H C 0.095 175.411 175.328 -0.019 0.000 1.034 133 H CA 0.362 56.401 56.048 -0.014 0.000 1.420 133 H CB 0.285 30.039 29.762 -0.014 0.000 1.405 133 H HN 0.295 nan 8.280 nan 0.000 0.593 134 L N 3.449 124.728 121.223 0.095 0.000 2.313 134 L HA 0.195 4.535 4.340 0.000 0.000 0.282 134 L C 0.620 177.511 176.870 0.036 0.000 1.092 134 L CA 0.172 55.038 54.840 0.043 0.000 0.831 134 L CB 0.515 42.588 42.059 0.023 0.000 1.159 134 L HN 0.463 nan 8.230 nan 0.000 0.442 135 Q N 3.915 123.723 119.800 0.013 0.000 2.290 135 Q HA 0.367 4.707 4.340 0.000 0.000 0.269 135 Q C -0.871 175.118 176.000 -0.019 0.000 1.016 135 Q CA -0.904 54.894 55.803 -0.009 0.000 0.754 135 Q CB 1.614 30.338 28.738 -0.023 0.000 1.247 135 Q HN 0.476 nan 8.270 nan 0.000 0.451 136 M N 3.967 123.555 119.600 -0.020 0.000 2.245 136 M HA 0.133 4.613 4.480 0.000 0.000 0.330 136 M C -1.700 174.585 176.300 -0.026 0.000 1.098 136 M CA -2.018 53.271 55.300 -0.019 0.000 1.172 136 M CB -0.390 32.200 32.600 -0.017 0.000 1.467 136 M HN 0.444 nan 8.290 nan 0.000 0.454 137 P HA -0.221 nan 4.420 nan 0.000 0.217 137 P C 1.238 178.523 177.300 -0.025 0.000 1.151 137 P CA 1.564 64.650 63.100 -0.023 0.000 0.849 137 P CB 0.022 31.713 31.700 -0.016 0.000 0.787 138 E N -0.056 120.131 120.200 -0.022 0.000 2.110 138 E HA -0.246 4.105 4.350 0.000 0.000 0.193 138 E C 1.903 178.483 176.600 -0.034 0.000 0.988 138 E CA 1.173 57.559 56.400 -0.022 0.000 0.804 138 E CB -0.417 29.273 29.700 -0.018 0.000 0.745 138 E HN 0.292 nan 8.360 nan 0.000 0.458 139 Q N -0.294 119.482 119.800 -0.040 0.000 2.172 139 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 139 Q C 2.226 178.183 176.000 -0.071 0.000 0.964 139 Q CA 1.257 57.026 55.803 -0.057 0.000 0.855 139 Q CB -0.066 28.639 28.738 -0.055 0.000 0.918 139 Q HN 0.050 nan 8.270 nan 0.000 0.444 140 R N 1.550 122.011 120.500 -0.064 0.000 2.115 140 R HA -0.093 4.248 4.340 0.000 0.000 0.226 140 R C 1.457 177.717 176.300 -0.066 0.000 1.100 140 R CA 1.409 57.460 56.100 -0.081 0.000 0.980 140 R CB -0.115 30.138 30.300 -0.078 0.000 0.875 140 R HN 0.205 nan 8.270 nan 0.000 0.445 141 E N 0.370 120.546 120.200 -0.040 0.000 2.160 141 E HA -0.170 4.180 4.350 0.000 0.000 0.195 141 E C 1.419 178.010 176.600 -0.015 0.000 0.991 141 E CA 1.451 57.842 56.400 -0.015 0.000 0.810 141 E CB 0.074 29.770 29.700 -0.008 0.000 0.742 141 E HN 0.307 nan 8.360 nan 0.000 0.466 142 K N 0.052 120.425 120.400 -0.046 0.000 2.360 142 K HA -0.116 4.204 4.320 0.000 0.000 0.201 142 K C 1.720 178.277 176.600 -0.072 0.000 1.046 142 K CA 0.721 56.968 56.287 -0.066 0.000 0.945 142 K CB 0.027 32.458 32.500 -0.115 0.000 0.750 142 K HN 0.271 nan 8.250 nan 0.000 0.464 143 L N 0.637 121.826 121.223 -0.057 0.000 2.446 143 L HA 0.042 4.382 4.340 0.000 0.000 0.219 143 L C 0.204 177.173 176.870 0.165 0.000 1.116 143 L CA -0.044 54.786 54.840 -0.017 0.000 0.844 143 L CB -0.206 41.790 42.059 -0.104 0.000 0.970 143 L HN -0.010 nan 8.230 nan 0.000 0.457 144 D N 1.204 121.692 120.400 0.146 0.000 2.455 144 D HA 0.218 4.858 4.640 0.000 0.000 0.241 144 D C 1.276 177.634 176.300 0.096 0.000 1.138 144 D CA 1.396 55.505 54.000 0.182 0.000 0.877 144 D CB 1.244 42.115 40.800 0.119 0.000 1.187 144 D HN 0.264 nan 8.370 nan 0.000 0.451 145 G N 1.411 110.231 108.800 0.033 0.000 2.199 145 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 145 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 145 G C 0.889 175.798 174.900 0.015 0.000 0.982 145 G CA 0.505 45.611 45.100 0.010 0.000 0.632 145 G HN 0.490 nan 8.290 nan 0.000 0.529 146 L N -1.385 119.859 121.223 0.036 0.000 2.624 146 L HA 0.262 4.603 4.340 0.000 0.000 0.222 146 L C 2.274 179.154 176.870 0.016 0.000 1.046 146 L CA 0.774 55.638 54.840 0.040 0.000 0.872 146 L CB -0.466 41.622 42.059 0.048 0.000 1.190 146 L HN 0.339 nan 8.230 nan 0.000 0.487 147 Y N 0.463 120.729 120.300 -0.056 0.000 2.544 147 Y HA 0.151 4.702 4.550 0.000 0.000 0.286 147 Y C 1.655 177.544 175.900 -0.017 0.000 1.141 147 Y CA 0.235 58.300 58.100 -0.059 0.000 1.299 147 Y CB -0.500 37.909 38.460 -0.085 0.000 1.030 147 Y HN 0.048 nan 8.280 nan 0.000 0.543 148 E N 0.479 120.288 120.200 -0.653 0.000 2.511 148 E HA 0.005 4.355 4.350 0.000 0.000 0.196 148 E C 0.584 177.058 176.600 -0.210 0.000 1.066 148 E CA 0.193 56.276 56.400 -0.528 0.000 0.871 148 E CB -0.291 29.121 29.700 -0.479 0.000 0.863 148 E HN 0.459 nan 8.360 nan 0.000 0.520 149 C N 1.234 120.463 119.300 -0.118 0.000 2.611 149 C HA 0.058 4.519 4.460 0.000 0.000 0.416 149 C C 1.605 176.574 174.990 -0.036 0.000 1.366 149 C CA -0.365 58.623 59.018 -0.051 0.000 1.761 149 C CB -0.678 27.059 27.740 -0.004 0.000 2.619 149 C HN 0.611 nan 8.230 nan 0.000 0.606 150 I N 3.820 124.373 120.570 -0.028 0.000 3.976 150 I HA 0.298 4.468 4.170 0.000 0.000 0.337 150 I C 0.584 176.706 176.117 0.009 0.000 1.359 150 I CA -0.151 61.139 61.300 -0.015 0.000 1.098 150 I CB -0.393 37.593 38.000 -0.024 0.000 1.027 150 I HN 0.746 nan 8.210 nan 0.000 0.394 151 L N 1.240 122.484 121.223 0.035 0.000 3.660 151 L HA -0.266 4.074 4.340 0.000 0.000 0.440 151 L C 1.500 178.417 176.870 0.078 0.000 1.262 151 L CA 0.285 55.218 54.840 0.154 0.000 0.837 151 L CB -2.219 39.918 42.059 0.130 0.000 1.689 151 L HN 0.814 nan 8.230 nan 0.000 0.890 152 C N -2.664 116.596 119.300 -0.066 0.000 2.634 152 C HA 0.668 5.129 4.460 0.000 0.000 0.268 152 C C 2.057 176.805 174.990 -0.404 0.000 1.322 152 C CA 0.286 59.205 59.018 -0.165 0.000 1.737 152 C CB 0.316 27.989 27.740 -0.112 0.000 1.976 152 C HN 1.540 nan 8.230 nan 0.000 0.547 153 A N -0.794 121.659 122.820 -0.612 0.000 3.021 153 A HA -0.268 4.053 4.320 0.000 0.000 0.257 153 A C 1.341 178.637 177.584 -0.480 0.000 1.277 153 A CA 1.016 52.422 52.037 -1.053 0.000 1.012 153 A CB -2.666 15.296 19.000 -1.730 0.000 1.147 153 A HN 0.815 nan 8.150 nan 0.000 0.861 154 C N -0.728 118.404 119.300 -0.280 0.000 2.411 154 C HA -0.200 4.260 4.460 0.000 0.000 0.279 154 C C 2.942 177.848 174.990 -0.141 0.000 1.288 154 C CA 1.523 60.440 59.018 -0.168 0.000 1.764 154 C CB -1.878 25.795 27.740 -0.112 0.000 1.974 154 C HN 1.213 nan 8.230 nan 0.000 0.498 155 C N -0.186 119.025 119.300 -0.147 0.000 2.508 155 C HA -0.012 4.448 4.460 0.000 0.000 0.280 155 C C 2.854 177.743 174.990 -0.168 0.000 1.262 155 C CA 1.242 60.188 59.018 -0.120 0.000 1.706 155 C CB -1.486 26.203 27.740 -0.085 0.000 2.078 155 C HN 0.509 nan 8.230 nan 0.000 0.480 156 S N 1.835 117.386 115.700 -0.249 0.000 2.383 156 S HA -0.161 4.309 4.470 0.000 0.000 0.229 156 S C 1.942 176.350 174.600 -0.320 0.000 1.030 156 S CA 2.229 60.135 58.200 -0.490 0.000 1.002 156 S CB -0.957 61.718 63.200 -0.875 0.000 0.829 156 S HN 0.926 nan 8.310 nan 0.000 0.467 157 T N 0.031 114.501 114.554 -0.139 0.000 3.160 157 T HA 0.078 4.429 4.350 0.000 0.000 0.257 157 T C 1.325 176.205 174.700 0.300 0.000 1.147 157 T CA 0.854 63.070 62.100 0.193 0.000 1.064 157 T CB -0.259 68.659 68.868 0.084 0.000 0.949 157 T HN 0.399 nan 8.240 nan 0.000 0.526 158 S N -0.779 114.945 115.700 0.039 0.000 2.554 158 S HA 0.251 4.721 4.470 0.000 0.000 0.226 158 S C 0.563 174.936 174.600 -0.379 0.000 0.980 158 S CA -0.648 57.559 58.200 0.011 0.000 0.939 158 S CB -0.626 62.569 63.200 -0.008 0.000 0.832 158 S HN 0.560 nan 8.310 nan 0.000 0.486 159 C N 3.465 122.441 119.300 -0.540 0.000 2.239 159 C HA 0.643 5.103 4.460 0.000 0.000 0.325 159 C C -1.464 172.822 174.990 -1.174 0.000 1.231 159 C CA -1.982 56.673 59.018 -0.606 0.000 1.652 159 C CB 0.733 28.374 27.740 -0.165 0.000 2.284 159 C HN 0.301 nan 8.230 nan 0.000 0.499 160 P HA -0.101 nan 4.420 nan 0.000 0.216 160 P C 1.708 178.450 177.300 -0.929 0.000 1.150 160 P CA 1.500 63.812 63.100 -1.313 0.000 0.837 160 P CB 0.153 31.553 31.700 -0.499 0.000 0.786 161 S N -1.515 113.954 115.700 -0.386 0.000 2.399 161 S HA -0.134 4.336 4.470 0.000 0.000 0.231 161 S C 1.570 176.211 174.600 0.069 0.000 1.022 161 S CA 0.826 58.938 58.200 -0.146 0.000 0.983 161 S CB -1.062 61.879 63.200 -0.432 0.000 0.803 161 S HN 0.128 nan 8.310 nan 0.000 0.480 162 F N 1.242 121.191 119.950 -0.002 0.000 2.206 162 F HA -0.050 4.478 4.527 0.000 0.000 0.298 162 F C 1.698 177.542 175.800 0.072 0.000 1.090 162 F CA 0.979 59.077 58.000 0.163 0.000 1.323 162 F CB -0.227 38.830 39.000 0.094 0.000 1.028 162 F HN 0.225 nan 8.300 nan 0.000 0.492 163 W N -0.124 121.025 121.300 -0.251 0.000 2.338 163 W HA -0.187 4.473 4.660 0.000 0.000 0.304 163 W C 2.164 178.521 176.519 -0.270 0.000 1.212 163 W CA 0.910 57.979 57.345 -0.459 0.000 1.264 163 W CB -1.873 27.012 29.460 -0.958 0.000 1.142 163 W HN 0.202 nan 8.180 nan 0.000 0.512 164 W N -0.685 120.769 121.300 0.256 0.000 2.518 164 W HA -0.009 4.651 4.660 0.000 0.000 0.273 164 W C 0.756 177.332 176.519 0.094 0.000 1.247 164 W CA 0.294 57.734 57.345 0.159 0.000 1.288 164 W CB -0.414 29.135 29.460 0.148 0.000 1.107 164 W HN -0.271 nan 8.180 nan 0.000 0.586 165 N N -0.066 118.775 118.700 0.235 0.000 2.664 165 N HA 0.082 4.822 4.740 0.000 0.000 0.287 165 N C -2.245 173.259 175.510 -0.010 0.000 1.869 165 N CA -0.653 52.481 53.050 0.140 0.000 0.832 165 N CB 0.783 39.423 38.487 0.255 0.000 1.293 165 N HN -0.091 nan 8.380 nan 0.000 0.498 166 P HA -0.093 nan 4.420 nan 0.000 0.225 166 P C 0.557 177.707 177.300 -0.250 0.000 1.148 166 P CA 1.245 63.957 63.100 -0.646 0.000 0.779 166 P CB 0.300 31.584 31.700 -0.695 0.000 0.780 167 D N -0.832 119.503 120.400 -0.108 0.000 2.350 167 D HA -0.018 4.623 4.640 0.000 0.000 0.213 167 D C 1.388 177.675 176.300 -0.022 0.000 1.031 167 D CA 0.540 54.513 54.000 -0.046 0.000 0.861 167 D CB -0.124 40.648 40.800 -0.046 0.000 0.926 167 D HN 0.219 nan 8.370 nan 0.000 0.520 168 K N -1.043 119.362 120.400 0.008 0.000 2.424 168 K HA 0.123 4.443 4.320 0.000 0.000 0.200 168 K C 0.051 176.805 176.600 0.258 0.000 1.279 168 K CA -0.482 55.825 56.287 0.033 0.000 0.918 168 K CB 0.598 32.945 32.500 -0.255 0.000 1.287 168 K HN -0.010 nan 8.250 nan 0.000 0.502 169 F N 3.136 123.184 119.950 0.163 0.000 2.467 169 F HA 0.089 4.616 4.527 0.000 0.000 0.362 169 F C 1.193 177.122 175.800 0.216 0.000 1.090 169 F CA -0.976 57.151 58.000 0.212 0.000 1.202 169 F CB 0.451 39.588 39.000 0.228 0.000 1.113 169 F HN -0.102 nan 8.300 nan 0.000 0.541 170 I N 4.491 124.898 120.570 -0.272 0.000 2.361 170 I HA -0.021 4.149 4.170 0.000 0.000 0.251 170 I C 1.478 177.275 176.117 -0.533 0.000 1.133 170 I CA 1.519 62.640 61.300 -0.299 0.000 1.413 170 I CB -1.969 35.902 38.000 -0.216 0.000 1.073 170 I HN 0.799 nan 8.210 nan 0.000 0.424 171 G N 1.063 108.989 108.800 -1.457 0.000 2.758 171 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 171 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 171 G C -1.869 172.695 174.900 -0.561 0.000 1.389 171 G CA -0.199 44.287 45.100 -1.023 0.000 0.845 171 G HN 0.048 nan 8.290 nan 0.000 0.572 172 P HA -0.047 nan 4.420 nan 0.000 0.216 172 P C 2.123 179.357 177.300 -0.109 0.000 1.153 172 P CA 2.728 65.746 63.100 -0.136 0.000 0.844 172 P CB -0.137 31.518 31.700 -0.074 0.000 0.787 173 A N 0.592 123.356 122.820 -0.093 0.000 1.858 173 A HA -0.081 4.239 4.320 0.000 0.000 0.216 173 A C 2.657 180.210 177.584 -0.052 0.000 1.190 173 A CA 2.273 54.299 52.037 -0.019 0.000 0.617 173 A CB -2.011 17.079 19.000 0.151 0.000 0.827 173 A HN 0.282 nan 8.150 nan 0.000 0.443 174 G N -0.346 108.365 108.800 -0.148 0.000 2.442 174 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 174 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 174 G C 1.548 176.432 174.900 -0.027 0.000 1.141 174 G CA 1.076 46.140 45.100 -0.060 0.000 0.763 174 G HN 0.432 nan 8.290 nan 0.000 0.554 175 L N -0.435 120.738 121.223 -0.083 0.000 2.156 175 L HA 0.074 4.414 4.340 0.000 0.000 0.208 175 L C 2.682 179.575 176.870 0.039 0.000 1.095 175 L CA 0.261 55.077 54.840 -0.041 0.000 0.770 175 L CB -0.334 41.673 42.059 -0.086 0.000 0.914 175 L HN 0.216 nan 8.230 nan 0.000 0.439 176 L N 0.130 121.376 121.223 0.038 0.000 2.042 176 L HA -0.210 4.131 4.340 0.000 0.000 0.210 176 L C 2.639 179.585 176.870 0.126 0.000 1.076 176 L CA 1.867 56.762 54.840 0.091 0.000 0.749 176 L CB -0.371 41.722 42.059 0.056 0.000 0.893 176 L HN 0.175 nan 8.230 nan 0.000 0.432 177 A N -0.712 122.186 122.820 0.131 0.000 1.897 177 A HA -0.054 4.267 4.320 0.000 0.000 0.215 177 A C 2.450 180.147 177.584 0.189 0.000 1.181 177 A CA 1.460 53.610 52.037 0.188 0.000 0.620 177 A CB -1.101 18.109 19.000 0.350 0.000 0.821 177 A HN 0.542 nan 8.150 nan 0.000 0.443 178 A N -1.323 121.579 122.820 0.137 0.000 1.883 178 A HA -0.188 4.132 4.320 0.000 0.000 0.217 178 A C 2.163 179.844 177.584 0.163 0.000 1.186 178 A CA 1.859 53.972 52.037 0.127 0.000 0.624 178 A CB -0.884 18.148 19.000 0.054 0.000 0.822 178 A HN 0.693 nan 8.150 nan 0.000 0.444 179 Y N 1.010 121.324 120.300 0.023 0.000 2.224 179 Y HA -0.234 4.316 4.550 0.000 0.000 0.289 179 Y C 2.473 178.355 175.900 -0.030 0.000 1.146 179 Y CA 2.057 60.161 58.100 0.007 0.000 1.182 179 Y CB -0.457 38.014 38.460 0.018 0.000 0.983 179 Y HN 0.440 nan 8.280 nan 0.000 0.524 180 R N -0.452 119.979 120.500 -0.114 0.000 2.117 180 R HA -0.220 4.120 4.340 0.000 0.000 0.243 180 R C 1.546 177.548 176.300 -0.496 0.000 1.143 180 R CA 2.432 58.336 56.100 -0.327 0.000 0.968 180 R CB -1.272 28.843 30.300 -0.309 0.000 0.863 180 R HN 0.321 nan 8.270 nan 0.000 0.444 181 F N -0.004 119.871 119.950 -0.126 0.000 2.387 181 F HA 0.197 4.724 4.527 0.001 0.000 0.294 181 F C 1.961 177.669 175.800 -0.153 0.000 1.093 181 F CA 0.476 58.394 58.000 -0.136 0.000 1.420 181 F CB -0.237 38.680 39.000 -0.139 0.000 1.086 181 F HN -0.086 nan 8.300 nan 0.000 0.531 182 L N 0.193 121.411 121.223 -0.008 0.000 2.042 182 L HA -0.209 4.131 4.340 0.000 0.000 0.210 182 L C 1.824 178.596 176.870 -0.164 0.000 1.076 182 L CA 1.310 56.119 54.840 -0.051 0.000 0.749 182 L CB -0.606 41.473 42.059 0.033 0.000 0.893 182 L HN 0.219 nan 8.230 nan 0.000 0.432 183 I N -4.402 115.945 120.570 -0.371 0.000 3.928 183 I HA 0.178 4.348 4.170 0.000 0.000 0.335 183 I C 0.465 176.428 176.117 -0.256 0.000 1.325 183 I CA -0.445 60.647 61.300 -0.347 0.000 1.107 183 I CB -0.599 37.090 38.000 -0.518 0.000 1.014 183 I HN -0.079 nan 8.210 nan 0.000 0.400 184 D N 1.965 122.232 120.400 -0.222 0.000 2.382 184 D HA 0.008 4.648 4.640 0.000 0.000 0.259 184 D C 1.462 177.688 176.300 -0.124 0.000 1.224 184 D CA 0.684 54.579 54.000 -0.175 0.000 0.894 184 D CB 1.284 41.984 40.800 -0.167 0.000 1.127 184 D HN 0.379 nan 8.370 nan 0.000 0.487 185 S N 3.905 119.534 115.700 -0.118 0.000 2.500 185 S HA -0.148 4.322 4.470 0.000 0.000 0.239 185 S C 1.441 175.974 174.600 -0.112 0.000 0.989 185 S CA 0.615 58.757 58.200 -0.096 0.000 0.951 185 S CB -0.004 63.149 63.200 -0.079 0.000 0.759 185 S HN 0.528 nan 8.310 nan 0.000 0.523 186 R N 0.948 121.359 120.500 -0.149 0.000 2.297 186 R HA 0.254 4.595 4.340 0.000 0.000 0.197 186 R C 0.193 176.373 176.300 -0.201 0.000 0.943 186 R CA 0.376 56.318 56.100 -0.264 0.000 1.038 186 R CB 0.005 30.087 30.300 -0.363 0.000 0.957 186 R HN 0.462 nan 8.270 nan 0.000 0.484 187 D N 0.842 121.185 120.400 -0.095 0.000 2.274 187 D HA 0.021 4.661 4.640 0.000 0.000 0.239 187 D C 0.433 176.709 176.300 -0.039 0.000 1.104 187 D CA 0.079 54.057 54.000 -0.035 0.000 0.840 187 D CB 1.609 42.436 40.800 0.046 0.000 1.100 187 D HN 0.075 nan 8.370 nan 0.000 0.477 188 T N 0.411 114.945 114.554 -0.033 0.000 3.069 188 T HA 0.118 4.468 4.350 0.000 0.000 0.252 188 T C 0.557 175.249 174.700 -0.015 0.000 1.053 188 T CA -0.212 61.873 62.100 -0.025 0.000 0.964 188 T CB 0.350 69.206 68.868 -0.019 0.000 1.005 188 T HN 0.234 nan 8.240 nan 0.000 0.532 189 E N 1.517 121.708 120.200 -0.014 0.000 2.411 189 E HA 0.206 4.556 4.350 0.000 0.000 0.204 189 E C 1.050 177.643 176.600 -0.011 0.000 1.059 189 E CA -0.088 56.304 56.400 -0.013 0.000 1.112 189 E CB 0.073 29.761 29.700 -0.021 0.000 1.168 189 E HN 0.441 nan 8.360 nan 0.000 0.445 190 T N 1.176 115.727 114.554 -0.006 0.000 2.665 190 T HA -0.174 4.176 4.350 0.000 0.000 0.268 190 T C 1.187 175.892 174.700 0.009 0.000 1.035 190 T CA 1.589 63.690 62.100 0.002 0.000 1.151 190 T CB 0.009 68.877 68.868 0.001 0.000 0.862 190 T HN 0.177 nan 8.240 nan 0.000 0.438 191 D N 0.809 121.214 120.400 0.009 0.000 2.097 191 D HA -0.044 4.596 4.640 0.000 0.000 0.195 191 D C 2.508 178.815 176.300 0.012 0.000 0.989 191 D CA 0.974 54.982 54.000 0.014 0.000 0.827 191 D CB -0.595 40.213 40.800 0.013 0.000 0.966 191 D HN 0.216 nan 8.370 nan 0.000 0.456 192 S N 0.141 115.843 115.700 0.004 0.000 2.374 192 S HA -0.170 4.301 4.470 0.000 0.000 0.227 192 S C 1.916 176.514 174.600 -0.003 0.000 1.037 192 S CA 1.055 59.255 58.200 0.000 0.000 1.024 192 S CB 0.001 63.197 63.200 -0.007 0.000 0.861 192 S HN 0.253 nan 8.310 nan 0.000 0.456 193 R N 0.439 120.933 120.500 -0.010 0.000 2.081 193 R HA 0.013 4.354 4.340 0.000 0.000 0.235 193 R C 2.288 178.592 176.300 0.006 0.000 1.131 193 R CA 1.157 57.247 56.100 -0.017 0.000 0.960 193 R CB -0.496 29.791 30.300 -0.022 0.000 0.856 193 R HN 0.366 nan 8.270 nan 0.000 0.436 194 L N 0.705 121.940 121.223 0.021 0.000 2.083 194 L HA -0.184 4.157 4.340 0.000 0.000 0.209 194 L C 1.697 178.592 176.870 0.042 0.000 1.083 194 L CA 1.062 55.924 54.840 0.036 0.000 0.752 194 L CB -0.447 41.639 42.059 0.045 0.000 0.899 194 L HN 0.115 nan 8.230 nan 0.000 0.433 195 D N 0.273 120.694 120.400 0.034 0.000 2.182 195 D HA -0.147 4.493 4.640 0.000 0.000 0.201 195 D C 2.054 178.378 176.300 0.041 0.000 0.986 195 D CA 1.486 55.509 54.000 0.038 0.000 0.847 195 D CB -0.252 40.565 40.800 0.029 0.000 0.942 195 D HN 0.363 nan 8.370 nan 0.000 0.467 196 G N -0.520 108.297 108.800 0.028 0.000 2.920 196 G HA2 0.035 3.995 3.960 0.000 0.000 0.208 196 G HA3 0.035 3.995 3.960 0.000 0.000 0.208 196 G C 1.146 176.071 174.900 0.041 0.000 1.159 196 G CA -0.094 45.023 45.100 0.028 0.000 0.784 196 G HN 0.254 nan 8.290 nan 0.000 0.535 197 L N 0.290 121.541 121.223 0.048 0.000 2.910 197 L HA 0.251 4.591 4.340 0.000 0.000 0.252 197 L C 1.727 178.657 176.870 0.100 0.000 1.195 197 L CA -0.076 54.795 54.840 0.052 0.000 1.003 197 L CB 0.850 42.917 42.059 0.014 0.000 1.328 197 L HN 0.024 nan 8.230 nan 0.000 0.540 198 S N -0.820 114.959 115.700 0.132 0.000 2.535 198 S HA 0.002 4.473 4.470 0.000 0.000 0.214 198 S C 0.705 175.432 174.600 0.212 0.000 0.980 198 S CA -0.313 58.004 58.200 0.194 0.000 0.907 198 S CB -0.187 63.093 63.200 0.133 0.000 0.790 198 S HN 0.527 nan 8.310 nan 0.000 0.510 199 D N 1.481 121.996 120.400 0.192 0.000 2.346 199 D HA 0.135 4.776 4.640 0.000 0.000 0.249 199 D C 1.123 177.566 176.300 0.238 0.000 1.308 199 D CA 0.085 54.204 54.000 0.199 0.000 0.987 199 D CB 0.736 41.666 40.800 0.216 0.000 1.114 199 D HN 0.071 nan 8.370 nan 0.000 0.529 200 A N -0.898 122.027 122.820 0.174 0.000 2.119 200 A HA 0.073 4.393 4.320 0.000 0.000 0.216 200 A C 1.591 179.102 177.584 -0.121 0.000 1.152 200 A CA 0.376 52.396 52.037 -0.029 0.000 0.708 200 A CB -0.528 18.338 19.000 -0.224 0.000 0.805 200 A HN 0.494 nan 8.150 nan 0.000 0.460 201 F N -1.358 118.702 119.950 0.182 0.000 2.592 201 F HA 0.074 4.602 4.527 0.001 0.000 0.280 201 F C 2.534 178.491 175.800 0.261 0.000 1.083 201 F CA 0.799 58.915 58.000 0.194 0.000 1.365 201 F CB -0.144 38.956 39.000 0.167 0.000 1.100 201 F HN 0.045 nan 8.300 nan 0.000 0.633 202 S N 0.196 116.119 115.700 0.371 0.000 2.359 202 S HA -0.131 4.339 4.470 0.000 0.000 0.224 202 S C 1.924 176.675 174.600 0.252 0.000 1.035 202 S CA 1.785 60.141 58.200 0.259 0.000 1.018 202 S CB -0.308 62.974 63.200 0.137 0.000 0.876 202 S HN 0.138 nan 8.310 nan 0.000 0.448 203 V N -0.876 119.114 119.914 0.126 0.000 2.996 203 V HA 0.226 4.347 4.120 0.000 0.000 0.235 203 V C 1.269 177.293 176.094 -0.115 0.000 1.205 203 V CA 0.430 62.701 62.300 -0.049 0.000 1.225 203 V CB -0.492 31.092 31.823 -0.398 0.000 0.995 203 V HN 0.348 nan 8.190 nan 0.000 0.484 204 F N 0.756 120.725 119.950 0.031 0.000 2.771 204 F HA 0.076 4.603 4.527 0.000 0.000 0.299 204 F C 2.219 177.822 175.800 -0.328 0.000 1.177 204 F CA 0.547 58.470 58.000 -0.128 0.000 1.450 204 F CB -0.269 38.660 39.000 -0.118 0.000 1.114 204 F HN -0.015 nan 8.300 nan 0.000 0.587 205 R N -0.484 119.879 120.500 -0.228 0.000 2.316 205 R HA -0.023 4.318 4.340 0.000 0.000 0.202 205 R C 0.485 176.180 176.300 -1.007 0.000 1.029 205 R CA 0.113 55.845 56.100 -0.612 0.000 1.018 205 R CB -1.055 28.879 30.300 -0.610 0.000 0.888 205 R HN 0.245 nan 8.270 nan 0.000 0.471 206 C N 1.894 120.786 119.300 -0.681 0.000 2.576 206 C HA 0.154 4.615 4.460 0.000 0.000 0.401 206 C C 1.106 175.821 174.990 -0.459 0.000 1.314 206 C CA -0.426 58.335 59.018 -0.429 0.000 1.855 206 C CB -0.319 27.394 27.740 -0.045 0.000 2.537 206 C HN 0.445 nan 8.230 nan 0.000 0.578 207 H N 3.179 122.183 119.070 -0.109 0.000 2.512 207 H HA 0.171 4.727 4.556 0.000 0.000 0.276 207 H C 1.117 176.419 175.328 -0.045 0.000 1.126 207 H CA 0.433 56.444 56.048 -0.063 0.000 1.060 207 H CB 0.215 29.939 29.762 -0.063 0.000 1.646 207 H HN 0.895 nan 8.280 nan 0.000 0.571 208 S N 0.732 116.447 115.700 0.025 0.000 3.641 208 S HA -0.167 4.303 4.470 0.000 0.000 0.346 208 S C 1.600 176.207 174.600 0.011 0.000 1.074 208 S CA 0.434 58.638 58.200 0.007 0.000 1.026 208 S CB -1.827 61.374 63.200 0.002 0.000 0.908 208 S HN 0.469 nan 8.310 nan 0.000 0.479 209 I N 0.132 120.710 120.570 0.013 0.000 2.335 209 I HA -0.185 3.985 4.170 0.000 0.000 0.251 209 I C 1.863 177.968 176.117 -0.020 0.000 1.129 209 I CA 1.668 62.964 61.300 -0.006 0.000 1.402 209 I CB -0.221 37.761 38.000 -0.030 0.000 1.069 209 I HN 0.539 nan 8.210 nan 0.000 0.424 210 M N -0.667 118.918 119.600 -0.025 0.000 2.899 210 M HA -0.272 4.208 4.480 0.000 0.000 0.195 210 M C 0.795 177.075 176.300 -0.034 0.000 0.603 210 M CA 0.206 55.489 55.300 -0.028 0.000 0.712 210 M CB -1.655 30.931 32.600 -0.022 0.000 2.569 210 M HN 0.318 nan 8.290 nan 0.000 0.406 211 N N 0.630 119.300 118.700 -0.050 0.000 2.166 211 N HA -0.092 4.648 4.740 0.000 0.000 0.186 211 N C 1.648 177.126 175.510 -0.054 0.000 1.019 211 N CA 2.036 55.053 53.050 -0.056 0.000 0.856 211 N CB -0.212 38.217 38.487 -0.097 0.000 0.993 211 N HN 0.863 nan 8.380 nan 0.000 0.426 212 C N -0.361 118.904 119.300 -0.059 0.000 2.413 212 C HA -0.039 4.421 4.460 0.000 0.000 0.277 212 C C 2.702 177.666 174.990 -0.044 0.000 1.228 212 C CA 0.425 59.409 59.018 -0.056 0.000 1.731 212 C CB -1.337 26.373 27.740 -0.050 0.000 2.042 212 C HN 0.153 nan 8.230 nan 0.000 0.468 213 V N 3.208 123.101 119.914 -0.036 0.000 2.343 213 V HA -0.177 3.943 4.120 0.000 0.000 0.247 213 V C 2.978 179.056 176.094 -0.028 0.000 1.051 213 V CA 2.519 64.801 62.300 -0.030 0.000 1.036 213 V CB -1.430 30.377 31.823 -0.027 0.000 0.654 213 V HN 0.811 nan 8.190 nan 0.000 0.451 214 S N 1.307 116.991 115.700 -0.026 0.000 2.442 214 S HA -0.126 4.345 4.470 0.000 0.000 0.236 214 S C 1.778 176.365 174.600 -0.022 0.000 1.007 214 S CA 1.527 59.714 58.200 -0.020 0.000 0.965 214 S CB -0.457 62.734 63.200 -0.016 0.000 0.773 214 S HN 0.736 nan 8.310 nan 0.000 0.504 215 V N -1.997 117.900 119.914 -0.028 0.000 3.661 215 V HA 0.362 4.483 4.120 0.000 0.000 0.271 215 V C 1.183 177.254 176.094 -0.038 0.000 1.315 215 V CA -0.366 61.915 62.300 -0.031 0.000 1.072 215 V CB -1.071 30.732 31.823 -0.033 0.000 0.830 215 V HN 0.583 nan 8.190 nan 0.000 0.443 216 C N 5.169 124.445 119.300 -0.040 0.000 2.592 216 C HA 0.293 4.753 4.460 0.000 0.000 0.408 216 C C 0.303 175.270 174.990 -0.039 0.000 1.436 216 C CA -0.234 58.758 59.018 -0.043 0.000 1.595 216 C CB 0.407 28.123 27.740 -0.039 0.000 2.487 216 C HN 0.577 nan 8.230 nan 0.000 0.610 217 P HA -0.049 nan 4.420 nan 0.000 0.226 217 P C 0.686 177.963 177.300 -0.038 0.000 1.153 217 P CA 1.306 64.383 63.100 -0.038 0.000 0.777 217 P CB 0.015 31.690 31.700 -0.041 0.000 0.794 218 K N -0.764 119.610 120.400 -0.044 0.000 2.387 218 K HA 0.248 4.568 4.320 0.000 0.000 0.198 218 K C 1.322 177.895 176.600 -0.044 0.000 1.022 218 K CA 0.350 56.608 56.287 -0.049 0.000 1.128 218 K CB -0.570 31.890 32.500 -0.067 0.000 0.853 218 K HN 0.188 nan 8.250 nan 0.000 0.523 219 G N 1.953 110.731 108.800 -0.035 0.000 2.179 219 G HA2 -0.273 3.688 3.960 0.000 0.000 0.257 219 G HA3 -0.273 3.688 3.960 0.000 0.000 0.257 219 G C 0.159 175.043 174.900 -0.027 0.000 1.010 219 G CA 0.212 45.295 45.100 -0.028 0.000 0.736 219 G HN 0.237 nan 8.290 nan 0.000 0.513 220 L N -0.546 120.658 121.223 -0.031 0.000 2.466 220 L HA 0.453 4.793 4.340 0.000 0.000 0.257 220 L C 0.685 177.546 176.870 -0.016 0.000 1.189 220 L CA -0.751 54.075 54.840 -0.023 0.000 0.813 220 L CB 0.689 42.731 42.059 -0.028 0.000 1.118 220 L HN 0.150 nan 8.230 nan 0.000 0.471 221 N N 0.805 119.501 118.700 -0.006 0.000 2.762 221 N HA 0.259 5.000 4.740 0.000 0.000 0.252 221 N C -2.216 173.284 175.510 -0.016 0.000 1.269 221 N CA -1.797 51.246 53.050 -0.013 0.000 0.799 221 N CB 1.403 39.883 38.487 -0.010 0.000 1.173 221 N HN 0.152 nan 8.380 nan 0.000 0.516 222 P HA -0.044 nan 4.420 nan 0.000 0.217 222 P C 1.112 178.382 177.300 -0.051 0.000 1.150 222 P CA 1.253 64.338 63.100 -0.026 0.000 0.832 222 P CB 0.367 32.050 31.700 -0.028 0.000 0.787 223 T N -0.387 114.136 114.554 -0.052 0.000 2.665 223 T HA -0.223 4.127 4.350 0.000 0.000 0.268 223 T C 1.889 176.515 174.700 -0.124 0.000 1.035 223 T CA 1.369 63.426 62.100 -0.071 0.000 1.151 223 T CB -0.526 68.307 68.868 -0.059 0.000 0.862 223 T HN 0.149 nan 8.240 nan 0.000 0.438 224 R N 0.961 121.385 120.500 -0.127 0.000 2.081 224 R HA -0.047 4.294 4.340 0.000 0.000 0.235 224 R C 2.679 178.796 176.300 -0.306 0.000 1.131 224 R CA 1.450 57.422 56.100 -0.213 0.000 0.960 224 R CB -0.528 29.696 30.300 -0.127 0.000 0.856 224 R HN 0.398 nan 8.270 nan 0.000 0.436 225 A N 1.231 123.944 122.820 -0.178 0.000 1.908 225 A HA -0.164 4.157 4.320 0.000 0.000 0.218 225 A C 2.181 179.530 177.584 -0.392 0.000 1.181 225 A CA 1.502 53.368 52.037 -0.285 0.000 0.627 225 A CB -0.525 18.453 19.000 -0.036 0.000 0.818 225 A HN 0.369 nan 8.150 nan 0.000 0.445 226 I N -0.368 120.067 120.570 -0.225 0.000 2.226 226 I HA -0.208 3.962 4.170 0.000 0.000 0.245 226 I C 2.704 178.680 176.117 -0.234 0.000 1.100 226 I CA 1.070 62.256 61.300 -0.189 0.000 1.374 226 I CB -0.642 37.294 38.000 -0.107 0.000 1.057 226 I HN 0.407 nan 8.210 nan 0.000 0.413 227 G N 0.164 108.801 108.800 -0.271 0.000 2.440 227 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 227 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 227 G C 1.499 176.227 174.900 -0.287 0.000 1.154 227 G CA 0.780 45.714 45.100 -0.276 0.000 0.767 227 G HN 0.365 nan 8.290 nan 0.000 0.552 228 H N 0.558 119.440 119.070 -0.313 0.000 2.353 228 H HA 0.011 4.567 4.556 0.000 0.000 0.300 228 H C 2.753 177.943 175.328 -0.231 0.000 1.090 228 H CA 1.149 56.994 56.048 -0.338 0.000 1.327 228 H CB -0.312 29.014 29.762 -0.727 0.000 1.383 228 H HN 0.352 nan 8.280 nan 0.000 0.508 229 I N 0.969 121.438 120.570 -0.168 0.000 2.163 229 I HA -0.287 3.883 4.170 0.000 0.000 0.243 229 I C 2.463 178.544 176.117 -0.060 0.000 1.085 229 I CA 1.333 62.602 61.300 -0.051 0.000 1.347 229 I CB -0.246 37.708 38.000 -0.077 0.000 1.044 229 I HN 0.156 nan 8.210 nan 0.000 0.408 230 K N 0.552 120.875 120.400 -0.127 0.000 2.074 230 K HA -0.170 4.150 4.320 0.000 0.000 0.209 230 K C 2.331 178.961 176.600 0.050 0.000 1.048 230 K CA 1.860 58.100 56.287 -0.079 0.000 0.926 230 K CB -0.275 32.184 32.500 -0.069 0.000 0.713 230 K HN 0.197 nan 8.250 nan 0.000 0.444 231 S N 1.252 116.972 115.700 0.033 0.000 2.359 231 S HA -0.174 4.296 4.470 0.000 0.000 0.223 231 S C 1.969 176.616 174.600 0.078 0.000 1.039 231 S CA 1.634 59.873 58.200 0.064 0.000 1.042 231 S CB -0.206 63.040 63.200 0.076 0.000 0.915 231 S HN 0.254 nan 8.310 nan 0.000 0.439 232 M N 0.707 120.356 119.600 0.083 0.000 2.149 232 M HA -0.099 4.381 4.480 0.000 0.000 0.261 232 M C 2.002 178.350 176.300 0.080 0.000 1.064 232 M CA 1.336 56.687 55.300 0.085 0.000 1.102 232 M CB -0.669 31.994 32.600 0.105 0.000 1.369 232 M HN 0.242 nan 8.290 nan 0.000 0.408 233 L N -0.127 121.149 121.223 0.088 0.000 2.046 233 L HA -0.209 4.132 4.340 0.000 0.000 0.208 233 L C 2.418 179.365 176.870 0.128 0.000 1.077 233 L CA 1.005 55.917 54.840 0.121 0.000 0.747 233 L CB -0.638 41.526 42.059 0.174 0.000 0.896 233 L HN 0.349 nan 8.230 nan 0.000 0.432 234 L N -0.682 120.618 121.223 0.129 0.000 2.017 234 L HA -0.246 4.094 4.340 0.000 0.000 0.208 234 L C 2.682 179.590 176.870 0.064 0.000 1.073 234 L CA 1.355 56.251 54.840 0.093 0.000 0.745 234 L CB -0.594 41.516 42.059 0.084 0.000 0.894 234 L HN 0.321 nan 8.230 nan 0.000 0.432 235 Q N 0.505 120.342 119.800 0.062 0.000 2.197 235 Q HA -0.255 4.086 4.340 0.000 0.000 0.207 235 Q C 2.167 178.193 176.000 0.044 0.000 0.984 235 Q CA 1.899 57.731 55.803 0.049 0.000 0.869 235 Q CB -0.136 28.632 28.738 0.050 0.000 0.906 235 Q HN 0.324 nan 8.270 nan 0.000 0.426 236 R N -1.301 119.230 120.500 0.052 0.000 2.156 236 R HA 0.150 4.491 4.340 0.000 0.000 0.207 236 R C 0.707 177.033 176.300 0.042 0.000 1.040 236 R CA 1.332 57.459 56.100 0.045 0.000 1.013 236 R CB 0.206 30.534 30.300 0.048 0.000 0.931 236 R HN 0.292 nan 8.270 nan 0.000 0.465 237 N N -0.757 117.973 118.700 0.050 0.000 2.159 237 N HA 0.240 4.981 4.740 0.000 0.000 0.217 237 N C -0.844 174.683 175.510 0.030 0.000 1.223 237 N CA -0.202 52.873 53.050 0.043 0.000 0.896 237 N CB 1.643 40.165 38.487 0.058 0.000 1.064 237 N HN 0.140 nan 8.380 nan 0.000 0.518 238 A N 0.000 122.837 122.820 0.029 0.000 2.254 238 A HA 0.000 4.320 4.320 0.000 0.000 0.244 238 A CA 0.000 52.047 52.037 0.016 0.000 0.836 238 A CB 0.000 19.010 19.000 0.017 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486