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 1a3f_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIK cTVPSRSWWD FADYGcYcGR GGSGTPVDDL DRccQVHDNc DATA SEQUENCE YNEAEKISGc WPYFKTYSYE cSQGTLTcKG DNNAcAASVc DcDRLAAIcF DATA SEQUENCE AGAPYNDNNY NIDLKARcQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.603 175.510 0.156 0.000 1.280 1 N CA 0.000 53.114 53.050 0.107 0.000 0.885 1 N CB 0.000 38.572 38.487 0.142 0.000 1.341 2 L N -0.434 120.873 121.223 0.139 0.000 2.081 2 L HA -0.019 4.321 4.340 -0.001 0.000 0.212 2 L C 1.382 178.043 176.870 -0.349 0.000 1.080 2 L CA 1.906 56.649 54.840 -0.162 0.000 0.754 2 L CB -0.860 40.965 42.059 -0.390 0.000 0.893 2 L HN 0.681 nan 8.230 nan 0.000 0.433 3 Y N -0.686 119.513 120.300 -0.170 0.000 2.263 3 Y HA -0.182 4.368 4.550 -0.001 0.000 0.292 3 Y C 2.621 178.387 175.900 -0.223 0.000 1.130 3 Y CA 1.497 59.450 58.100 -0.245 0.000 1.179 3 Y CB -0.338 38.039 38.460 -0.138 0.000 0.998 3 Y HN 0.307 nan 8.280 nan 0.000 0.532 4 Q N -1.243 118.558 119.800 0.001 0.000 2.167 4 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 4 Q C 1.959 177.936 176.000 -0.039 0.000 0.970 4 Q CA 1.409 57.182 55.803 -0.050 0.000 0.855 4 Q CB -0.394 28.174 28.738 -0.283 0.000 0.911 4 Q HN 0.436 nan 8.270 nan 0.000 0.438 5 F N 2.325 122.187 119.950 -0.147 0.000 2.113 5 F HA -0.160 4.367 4.527 -0.001 0.000 0.297 5 F C 2.220 177.851 175.800 -0.280 0.000 1.103 5 F CA 1.521 59.444 58.000 -0.128 0.000 1.248 5 F CB -0.323 38.698 39.000 0.035 0.000 0.999 5 F HN -0.127 nan 8.300 nan 0.000 0.475 6 K N 0.173 120.175 120.400 -0.663 0.000 2.113 6 K HA -0.235 4.085 4.320 -0.001 0.000 0.208 6 K C 1.642 177.972 176.600 -0.450 0.000 1.047 6 K CA 1.919 57.636 56.287 -0.951 0.000 0.928 6 K CB -0.316 31.282 32.500 -1.502 0.000 0.716 6 K HN 0.248 nan 8.250 nan 0.000 0.446 7 N N 0.239 118.782 118.700 -0.261 0.000 2.457 7 N HA -0.059 4.680 4.740 -0.001 0.000 0.180 7 N C 1.556 177.052 175.510 -0.022 0.000 1.050 7 N CA 0.890 53.894 53.050 -0.078 0.000 0.906 7 N CB 0.031 38.550 38.487 0.053 0.000 0.968 7 N HN 0.364 nan 8.380 nan 0.000 0.445 8 M N -0.243 119.297 119.600 -0.100 0.000 2.248 8 M HA 0.046 4.525 4.480 -0.001 0.000 0.265 8 M C 1.499 177.725 176.300 -0.124 0.000 1.079 8 M CA 0.870 56.128 55.300 -0.071 0.000 1.150 8 M CB -0.037 32.506 32.600 -0.095 0.000 1.366 8 M HN -0.040 nan 8.290 nan 0.000 0.433 9 I N 0.256 120.676 120.570 -0.249 0.000 2.454 9 I HA -0.239 3.931 4.170 -0.001 0.000 0.254 9 I C 2.312 178.378 176.117 -0.085 0.000 1.156 9 I CA 1.149 62.313 61.300 -0.227 0.000 1.433 9 I CB -0.376 37.437 38.000 -0.311 0.000 1.082 9 I HN 0.097 nan 8.210 nan 0.000 0.432 10 K N 0.141 120.506 120.400 -0.058 0.000 2.103 10 K HA -0.116 4.204 4.320 -0.001 0.000 0.204 10 K C 2.243 178.852 176.600 0.013 0.000 1.052 10 K CA 1.164 57.452 56.287 0.002 0.000 0.945 10 K CB -0.963 31.537 32.500 0.000 0.000 0.722 10 K HN 0.387 nan 8.250 nan 0.000 0.443 11 c N 0.579 119.186 118.600 0.012 0.000 2.413 11 c HA -0.129 4.440 4.570 -0.001 0.000 0.277 11 c C 2.607 176.709 174.090 0.019 0.000 1.228 11 c CA 2.293 58.640 56.329 0.030 0.000 1.731 11 c CB -1.143 41.402 42.510 0.058 0.000 2.042 11 c HN 0.739 nan 8.230 nan 0.000 0.468 12 T N -2.295 112.259 114.554 0.001 0.000 3.035 12 T HA 0.112 4.461 4.350 -0.001 0.000 0.259 12 T C 0.603 175.315 174.700 0.021 0.000 1.078 12 T CA 0.992 63.094 62.100 0.004 0.000 1.132 12 T CB -0.129 68.729 68.868 -0.018 0.000 0.900 12 T HN 0.259 nan 8.240 nan 0.000 0.480 13 V N 3.661 123.591 119.914 0.027 0.000 2.405 13 V HA 0.296 4.416 4.120 -0.001 0.000 0.253 13 V C -1.605 174.537 176.094 0.080 0.000 0.963 13 V CA -1.592 60.752 62.300 0.073 0.000 1.003 13 V CB 1.122 33.020 31.823 0.124 0.000 1.251 13 V HN 0.204 nan 8.190 nan 0.000 0.520 14 P HA -0.161 nan 4.420 nan 0.000 0.216 14 P C 1.604 178.934 177.300 0.048 0.000 1.150 14 P CA 1.702 64.831 63.100 0.048 0.000 0.837 14 P CB 0.268 31.988 31.700 0.034 0.000 0.786 15 S N -0.936 114.789 115.700 0.041 0.000 2.419 15 S HA -0.076 4.394 4.470 -0.001 0.000 0.233 15 S C 1.286 175.888 174.600 0.003 0.000 1.016 15 S CA 0.624 58.836 58.200 0.018 0.000 0.974 15 S CB -0.569 62.636 63.200 0.009 0.000 0.786 15 S HN 0.196 nan 8.310 nan 0.000 0.492 16 R N 0.898 121.424 120.500 0.043 0.000 2.787 16 R HA 0.552 4.892 4.340 -0.001 0.000 0.271 16 R C -0.423 175.931 176.300 0.090 0.000 0.993 16 R CA -0.373 55.730 56.100 0.006 0.000 0.993 16 R CB 1.475 31.751 30.300 -0.040 0.000 1.155 16 R HN 0.200 nan 8.270 nan 0.000 0.486 17 S N 1.569 117.276 115.700 0.013 0.000 2.537 17 S HA 0.025 4.495 4.470 -0.001 0.000 0.275 17 S C 1.107 175.807 174.600 0.168 0.000 1.272 17 S CA -0.846 57.420 58.200 0.110 0.000 1.050 17 S CB 0.510 63.774 63.200 0.105 0.000 0.961 17 S HN 0.801 nan 8.310 nan 0.000 0.496 18 W N 5.414 126.712 121.300 -0.004 0.000 2.387 18 W HA -0.151 4.509 4.660 -0.000 0.000 0.272 18 W C 0.270 176.695 176.519 -0.157 0.000 1.224 18 W CA 0.614 57.914 57.345 -0.075 0.000 1.210 18 W CB -0.419 28.849 29.460 -0.319 0.000 1.125 18 W HN 0.879 nan 8.180 nan 0.000 0.572 19 W N 1.391 122.549 121.300 -0.237 0.000 2.519 19 W HA -0.105 4.555 4.660 -0.001 0.000 0.266 19 W C 2.054 178.422 176.519 -0.252 0.000 1.253 19 W CA 0.862 57.992 57.345 -0.359 0.000 1.274 19 W CB -0.507 28.850 29.460 -0.173 0.000 1.114 19 W HN -0.196 nan 8.180 nan 0.000 0.596 20 D N -0.319 119.987 120.400 -0.157 0.000 2.178 20 D HA -0.129 4.511 4.640 -0.001 0.000 0.202 20 D C 1.316 177.467 176.300 -0.248 0.000 0.974 20 D CA 1.257 55.014 54.000 -0.406 0.000 0.841 20 D CB -0.505 39.743 40.800 -0.920 0.000 0.953 20 D HN 0.198 nan 8.370 nan 0.000 0.478 21 F N 0.081 120.010 119.950 -0.036 0.000 2.727 21 F HA 0.328 4.855 4.527 -0.001 0.000 0.302 21 F C 2.063 177.802 175.800 -0.102 0.000 1.097 21 F CA -0.253 57.680 58.000 -0.112 0.000 1.330 21 F CB -0.070 38.766 39.000 -0.275 0.000 1.084 21 F HN -0.135 nan 8.300 nan 0.000 0.578 22 A N -0.959 121.840 122.820 -0.034 0.000 2.123 22 A HA -0.019 4.301 4.320 -0.001 0.000 0.214 22 A C 0.552 178.188 177.584 0.087 0.000 1.152 22 A CA 1.177 53.144 52.037 -0.116 0.000 0.728 22 A CB -0.101 18.717 19.000 -0.303 0.000 0.814 22 A HN 0.194 nan 8.150 nan 0.000 0.464 23 D N -1.743 118.774 120.400 0.195 0.000 2.823 23 D HA 0.254 4.894 4.640 -0.001 0.000 0.255 23 D C -1.727 174.655 176.300 0.138 0.000 1.257 23 D CA -0.282 53.777 54.000 0.099 0.000 0.803 23 D CB -0.170 40.613 40.800 -0.028 0.000 1.384 23 D HN 0.152 nan 8.370 nan 0.000 0.541 24 Y N 1.438 121.759 120.300 0.035 0.000 2.406 24 Y HA 0.533 5.083 4.550 -0.000 0.000 0.340 24 Y C 0.804 176.683 175.900 -0.035 0.000 0.975 24 Y CA 0.635 58.738 58.100 0.004 0.000 1.056 24 Y CB 1.582 40.023 38.460 -0.031 0.000 1.210 24 Y HN 0.419 nan 8.280 nan 0.000 0.448 25 G N 2.569 111.254 108.800 -0.191 0.000 2.578 25 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.275 25 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.275 25 G C 0.650 175.497 174.900 -0.088 0.000 1.271 25 G CA 0.047 45.099 45.100 -0.079 0.000 0.941 25 G HN 0.947 nan 8.290 nan 0.000 0.564 26 c N -1.084 117.437 118.600 -0.132 0.000 2.673 26 c HA 0.410 4.979 4.570 -0.001 0.000 0.264 26 c C 1.881 175.549 174.090 -0.703 0.000 1.304 26 c CA 1.268 57.335 56.329 -0.437 0.000 1.727 26 c CB -1.218 40.909 42.510 -0.639 0.000 1.932 26 c HN 0.507 nan 8.230 nan 0.000 0.563 27 Y N -1.348 119.008 120.300 0.092 0.000 2.452 27 Y HA 0.251 4.800 4.550 -0.001 0.000 0.262 27 Y C 1.439 177.431 175.900 0.153 0.000 1.089 27 Y CA -0.546 57.620 58.100 0.110 0.000 1.262 27 Y CB -0.484 38.039 38.460 0.106 0.000 1.236 27 Y HN 0.066 nan 8.280 nan 0.000 0.512 28 c N 2.186 120.953 118.600 0.279 0.000 2.624 28 c HA 0.516 5.085 4.570 -0.001 0.000 0.397 28 c C 1.606 175.821 174.090 0.208 0.000 1.331 28 c CA 0.682 57.178 56.329 0.277 0.000 1.716 28 c CB -0.820 41.847 42.510 0.262 0.000 2.452 28 c HN 0.960 nan 8.230 nan 0.000 0.586 29 G N 5.080 114.018 108.800 0.230 0.000 4.794 29 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.275 29 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.275 29 G C 0.561 175.559 174.900 0.162 0.000 1.648 29 G CA 0.331 45.533 45.100 0.170 0.000 1.154 29 G HN 0.602 nan 8.290 nan 0.000 0.680 30 R N 0.791 121.352 120.500 0.101 0.000 1.006 30 R HA 0.554 4.894 4.340 -0.001 0.000 0.064 30 R C 1.422 177.759 176.300 0.063 0.000 0.561 30 R CA 0.422 56.565 56.100 0.071 0.000 2.109 30 R CB -1.069 29.239 30.300 0.015 0.000 0.629 30 R HN 2.237 nan 8.270 nan 0.000 0.779 31 G N -1.645 107.143 108.800 -0.020 0.000 3.149 31 G HA2 0.082 4.042 3.960 -0.001 0.000 0.685 31 G HA3 0.082 4.042 3.960 -0.001 0.000 0.685 31 G C 0.389 175.338 174.900 0.082 0.000 1.589 31 G CA -0.010 45.030 45.100 -0.100 0.000 1.187 31 G HN 0.830 nan 8.290 nan 0.000 0.604 32 G N -0.304 108.548 108.800 0.086 0.000 3.894 32 G HA2 0.521 4.481 3.960 -0.001 0.000 0.179 32 G HA3 0.521 4.481 3.960 -0.001 0.000 0.179 32 G C 0.110 175.229 174.900 0.365 0.000 1.083 32 G CA 1.196 46.475 45.100 0.300 0.000 0.841 32 G HN 1.435 nan 8.290 nan 0.000 0.598 33 S N -0.415 115.364 115.700 0.131 0.000 2.568 33 S HA 0.902 5.371 4.470 -0.001 0.000 0.293 33 S C 0.431 175.036 174.600 0.009 0.000 1.089 33 S CA 0.217 58.487 58.200 0.117 0.000 0.945 33 S CB 2.257 65.479 63.200 0.037 0.000 1.077 33 S HN 1.688 nan 8.310 nan 0.000 0.485 34 G N 1.095 109.986 108.800 0.151 0.000 2.341 34 G HA2 0.116 4.076 3.960 -0.001 0.000 0.196 34 G HA3 0.116 4.076 3.960 -0.001 0.000 0.196 34 G C -1.075 173.985 174.900 0.267 0.000 1.231 34 G CA -0.407 44.766 45.100 0.123 0.000 1.155 34 G HN 0.894 nan 8.290 nan 0.000 0.529 35 T N 2.469 117.178 114.554 0.259 0.000 2.971 35 T HA 0.629 4.979 4.350 -0.001 0.000 0.304 35 T C -2.890 171.980 174.700 0.284 0.000 1.038 35 T CA -0.474 61.757 62.100 0.218 0.000 1.007 35 T CB 2.322 71.251 68.868 0.103 0.000 1.055 35 T HN 0.502 nan 8.240 nan 0.000 0.451 36 P HA -0.039 nan 4.420 nan 0.000 0.259 36 P C 1.260 178.658 177.300 0.164 0.000 1.163 36 P CA 0.046 63.297 63.100 0.251 0.000 0.760 36 P CB 0.365 32.121 31.700 0.094 0.000 0.762 37 V N 0.368 120.374 119.914 0.153 0.000 2.809 37 V HA -0.020 4.100 4.120 -0.001 0.000 0.256 37 V C 0.578 176.719 176.094 0.078 0.000 1.080 37 V CA 1.695 64.043 62.300 0.080 0.000 1.102 37 V CB -0.979 30.857 31.823 0.022 0.000 0.705 37 V HN 0.586 nan 8.190 nan 0.000 0.475 38 D N -2.830 117.639 120.400 0.114 0.000 2.768 38 D HA 0.194 4.834 4.640 -0.001 0.000 0.327 38 D C 0.245 176.605 176.300 0.100 0.000 1.302 38 D CA -0.153 53.907 54.000 0.101 0.000 0.897 38 D CB 0.164 41.029 40.800 0.108 0.000 1.420 38 D HN -0.109 nan 8.370 nan 0.000 0.494 39 D N -0.432 120.014 120.400 0.078 0.000 2.103 39 D HA -0.130 4.510 4.640 -0.001 0.000 0.190 39 D C 1.919 178.262 176.300 0.072 0.000 0.997 39 D CA 1.178 55.218 54.000 0.066 0.000 0.833 39 D CB -0.214 40.620 40.800 0.056 0.000 0.961 39 D HN 0.267 nan 8.370 nan 0.000 0.447 40 L N 1.310 122.556 121.223 0.038 0.000 2.079 40 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 40 L C 1.683 178.575 176.870 0.036 0.000 1.081 40 L CA 1.828 56.643 54.840 -0.042 0.000 0.752 40 L CB -0.650 41.208 42.059 -0.335 0.000 0.896 40 L HN -0.125 nan 8.230 nan 0.000 0.433 41 D N -0.842 119.645 120.400 0.145 0.000 2.178 41 D HA -0.234 4.406 4.640 -0.001 0.000 0.201 41 D C 2.328 178.757 176.300 0.215 0.000 0.980 41 D CA 1.002 55.158 54.000 0.260 0.000 0.842 41 D CB 0.053 41.038 40.800 0.308 0.000 0.948 41 D HN 0.313 nan 8.370 nan 0.000 0.472 42 R N -0.231 120.346 120.500 0.128 0.000 2.075 42 R HA -0.036 4.304 4.340 -0.001 0.000 0.232 42 R C 2.270 178.613 176.300 0.070 0.000 1.126 42 R CA 1.597 57.727 56.100 0.051 0.000 0.963 42 R CB -0.986 29.338 30.300 0.040 0.000 0.858 42 R HN 0.177 nan 8.270 nan 0.000 0.435 43 c N -0.281 118.404 118.600 0.141 0.000 2.398 43 c HA -0.176 4.393 4.570 -0.001 0.000 0.276 43 c C 2.888 177.120 174.090 0.238 0.000 1.222 43 c CA 0.975 57.423 56.329 0.199 0.000 1.746 43 c CB -1.227 41.516 42.510 0.388 0.000 2.039 43 c HN 0.716 nan 8.230 nan 0.000 0.470 44 c N -0.190 118.606 118.600 0.327 0.000 2.429 44 c HA -0.167 4.403 4.570 -0.001 0.000 0.277 44 c C 2.787 177.004 174.090 0.211 0.000 1.262 44 c CA 1.333 57.875 56.329 0.355 0.000 1.733 44 c CB -1.623 41.123 42.510 0.393 0.000 2.010 44 c HN 0.705 nan 8.230 nan 0.000 0.483 45 Q N 0.730 120.568 119.800 0.063 0.000 2.084 45 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 45 Q C 2.174 178.115 176.000 -0.097 0.000 0.978 45 Q CA 1.961 57.652 55.803 -0.187 0.000 0.844 45 Q CB -0.023 28.394 28.738 -0.535 0.000 0.898 45 Q HN 0.549 nan 8.270 nan 0.000 0.426 46 V N 0.678 120.568 119.914 -0.040 0.000 2.343 46 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 46 V C 2.417 178.501 176.094 -0.018 0.000 1.051 46 V CA 2.220 64.502 62.300 -0.030 0.000 1.036 46 V CB -1.029 30.787 31.823 -0.011 0.000 0.654 46 V HN 0.567 nan 8.190 nan 0.000 0.451 47 H N -0.104 118.896 119.070 -0.117 0.000 2.352 47 H HA -0.250 4.305 4.556 -0.001 0.000 0.299 47 H C 2.272 177.423 175.328 -0.295 0.000 1.097 47 H CA 2.201 58.103 56.048 -0.244 0.000 1.311 47 H CB 0.086 29.685 29.762 -0.272 0.000 1.377 47 H HN 0.536 nan 8.280 nan 0.000 0.504 48 D N -0.290 119.975 120.400 -0.224 0.000 2.104 48 D HA -0.150 4.489 4.640 -0.001 0.000 0.194 48 D C 1.946 178.170 176.300 -0.127 0.000 0.994 48 D CA 1.337 55.213 54.000 -0.206 0.000 0.830 48 D CB 0.018 40.801 40.800 -0.028 0.000 0.959 48 D HN 0.347 nan 8.370 nan 0.000 0.452 49 N N -0.282 118.364 118.700 -0.091 0.000 2.309 49 N HA -0.140 4.600 4.740 -0.001 0.000 0.182 49 N C 1.753 177.229 175.510 -0.058 0.000 1.018 49 N CA 0.424 53.437 53.050 -0.062 0.000 0.876 49 N CB -0.678 37.773 38.487 -0.060 0.000 0.972 49 N HN 0.327 nan 8.380 nan 0.000 0.434 50 c N 0.276 118.829 118.600 -0.079 0.000 2.466 50 c HA -0.046 4.523 4.570 -0.001 0.000 0.278 50 c C 2.419 176.513 174.090 0.007 0.000 1.288 50 c CA 0.194 56.494 56.329 -0.047 0.000 1.722 50 c CB -1.280 41.200 42.510 -0.049 0.000 2.017 50 c HN 0.328 nan 8.230 nan 0.000 0.488 51 Y N 2.026 122.141 120.300 -0.308 0.000 2.224 51 Y HA -0.087 4.463 4.550 -0.001 0.000 0.289 51 Y C 2.428 178.200 175.900 -0.212 0.000 1.146 51 Y CA 1.607 59.509 58.100 -0.330 0.000 1.182 51 Y CB -1.028 37.149 38.460 -0.472 0.000 0.983 51 Y HN 0.415 nan 8.280 nan 0.000 0.524 52 N N 0.253 118.951 118.700 -0.005 0.000 2.104 52 N HA -0.169 4.570 4.740 -0.001 0.000 0.190 52 N C 1.799 177.281 175.510 -0.047 0.000 1.024 52 N CA 1.442 54.475 53.050 -0.028 0.000 0.853 52 N CB -0.298 38.177 38.487 -0.019 0.000 1.008 52 N HN 0.273 nan 8.380 nan 0.000 0.424 53 E N 0.556 120.727 120.200 -0.050 0.000 2.072 53 E HA 0.080 4.430 4.350 -0.001 0.000 0.191 53 E C 1.815 178.366 176.600 -0.081 0.000 0.985 53 E CA 0.951 57.317 56.400 -0.057 0.000 0.801 53 E CB -0.420 29.250 29.700 -0.050 0.000 0.750 53 E HN 0.348 nan 8.360 nan 0.000 0.452 54 A N 0.684 123.440 122.820 -0.107 0.000 1.972 54 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 54 A C 1.842 179.322 177.584 -0.173 0.000 1.169 54 A CA 1.423 53.368 52.037 -0.153 0.000 0.635 54 A CB -0.418 18.450 19.000 -0.220 0.000 0.810 54 A HN 0.229 nan 8.150 nan 0.000 0.446 55 E N -0.162 119.946 120.200 -0.155 0.000 2.347 55 E HA -0.110 4.240 4.350 -0.001 0.000 0.196 55 E C 1.438 177.969 176.600 -0.114 0.000 1.008 55 E CA 0.664 56.980 56.400 -0.140 0.000 0.852 55 E CB -0.077 29.574 29.700 -0.081 0.000 0.783 55 E HN 0.590 nan 8.360 nan 0.000 0.505 56 K N 0.493 120.836 120.400 -0.094 0.000 2.515 56 K HA 0.016 4.336 4.320 -0.001 0.000 0.196 56 K C 0.483 177.028 176.600 -0.092 0.000 1.038 56 K CA 0.404 56.646 56.287 -0.075 0.000 0.967 56 K CB 0.130 32.595 32.500 -0.058 0.000 0.780 56 K HN 0.111 nan 8.250 nan 0.000 0.483 57 I N 1.215 121.710 120.570 -0.126 0.000 2.342 57 I HA -0.010 4.160 4.170 -0.001 0.000 0.291 57 I C 0.418 176.423 176.117 -0.186 0.000 1.010 57 I CA -0.479 60.739 61.300 -0.138 0.000 1.308 57 I CB 1.488 39.401 38.000 -0.146 0.000 1.400 57 I HN -0.085 nan 8.210 nan 0.000 0.488 58 S N 4.912 120.516 115.700 -0.159 0.000 2.546 58 S HA 0.222 4.692 4.470 -0.001 0.000 0.290 58 S C 1.095 175.511 174.600 -0.306 0.000 1.262 58 S CA 0.837 58.924 58.200 -0.188 0.000 1.083 58 S CB -0.202 62.929 63.200 -0.116 0.000 0.859 58 S HN 1.087 nan 8.310 nan 0.000 0.495 59 G N 3.214 111.708 108.800 -0.510 0.000 2.141 59 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.242 59 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.242 59 G C 0.264 174.478 174.900 -1.144 0.000 0.982 59 G CA 0.002 44.548 45.100 -0.923 0.000 0.662 59 G HN 0.943 nan 8.290 nan 0.000 0.527 60 c N 2.553 120.636 118.600 -0.862 0.000 2.225 60 c HA 0.685 5.254 4.570 -0.001 0.000 0.328 60 c C -0.020 173.726 174.090 -0.573 0.000 1.187 60 c CA -0.912 55.066 56.329 -0.584 0.000 1.665 60 c CB -0.940 41.367 42.510 -0.339 0.000 2.253 60 c HN 0.365 nan 8.230 nan 0.000 0.497 61 W N 7.590 128.852 121.300 -0.062 0.000 2.394 61 W HA 0.311 4.971 4.660 -0.001 0.000 0.312 61 W C -1.790 174.583 176.519 -0.243 0.000 0.981 61 W CA -2.344 54.932 57.345 -0.115 0.000 1.519 61 W CB 0.279 29.799 29.460 0.099 0.000 1.304 61 W HN 0.581 nan 8.180 nan 0.000 0.412 62 P HA -0.293 nan 4.420 nan 0.000 0.219 62 P C 1.327 178.399 177.300 -0.380 0.000 1.158 62 P CA 2.301 65.018 63.100 -0.638 0.000 0.895 62 P CB 0.148 30.949 31.700 -1.498 0.000 0.792 63 Y N -3.204 116.906 120.300 -0.317 0.000 2.561 63 Y HA 0.002 4.551 4.550 -0.001 0.000 0.291 63 Y C 1.861 177.702 175.900 -0.098 0.000 1.141 63 Y CA 0.308 58.284 58.100 -0.206 0.000 1.303 63 Y CB -0.770 37.557 38.460 -0.221 0.000 1.015 63 Y HN -0.021 nan 8.280 nan 0.000 0.547 64 F N -0.700 119.405 119.950 0.258 0.000 2.622 64 F HA 0.207 4.734 4.527 -0.001 0.000 0.288 64 F C 1.143 177.036 175.800 0.155 0.000 1.120 64 F CA -0.455 57.667 58.000 0.204 0.000 1.423 64 F CB -0.403 38.729 39.000 0.220 0.000 1.127 64 F HN -0.353 nan 8.300 nan 0.000 0.588 65 K N 1.708 122.272 120.400 0.274 0.000 2.402 65 K HA 0.124 4.443 4.320 -0.001 0.000 0.285 65 K C -0.372 176.285 176.600 0.095 0.000 1.054 65 K CA 0.304 56.693 56.287 0.171 0.000 1.001 65 K CB -0.121 32.442 32.500 0.104 0.000 0.946 65 K HN -0.042 nan 8.250 nan 0.000 0.473 66 T N 5.959 120.548 114.554 0.059 0.000 2.832 66 T HA 0.303 4.653 4.350 -0.001 0.000 0.296 66 T C -0.439 174.258 174.700 -0.006 0.000 0.968 66 T CA -0.195 61.871 62.100 -0.058 0.000 1.107 66 T CB -0.023 68.845 68.868 0.000 0.000 0.916 66 T HN 0.489 nan 8.240 nan 0.000 0.517 67 Y N 0.099 120.463 120.300 0.108 0.000 2.753 67 Y HA 0.827 5.377 4.550 -0.001 0.000 0.324 67 Y C 0.086 176.084 175.900 0.163 0.000 1.147 67 Y CA -1.947 56.215 58.100 0.103 0.000 1.173 67 Y CB 0.803 39.307 38.460 0.073 0.000 1.361 67 Y HN 0.452 nan 8.280 nan 0.000 0.545 68 S N 0.829 116.806 115.700 0.463 0.000 2.498 68 S HA 0.709 5.179 4.470 -0.001 0.000 0.317 68 S C -1.549 173.300 174.600 0.415 0.000 1.090 68 S CA -0.395 58.004 58.200 0.330 0.000 1.089 68 S CB -0.280 63.017 63.200 0.163 0.000 0.997 68 S HN 0.793 nan 8.310 nan 0.000 0.470 69 Y N 1.669 122.082 120.300 0.189 0.000 2.764 69 Y HA 0.784 5.333 4.550 -0.001 0.000 0.331 69 Y C -1.489 174.465 175.900 0.089 0.000 1.280 69 Y CA -1.243 56.936 58.100 0.132 0.000 1.065 69 Y CB 0.608 39.175 38.460 0.178 0.000 1.319 69 Y HN 0.636 nan 8.280 nan 0.000 0.453 70 E N 0.669 120.708 120.200 -0.268 0.000 2.352 70 E HA 0.521 4.871 4.350 -0.001 0.000 0.280 70 E C -2.041 174.517 176.600 -0.071 0.000 0.930 70 E CA -1.001 55.190 56.400 -0.349 0.000 0.765 70 E CB 1.945 31.546 29.700 -0.165 0.000 1.219 70 E HN 1.036 nan 8.360 nan 0.000 0.434 71 c N 2.633 121.191 118.600 -0.070 0.000 2.281 71 c HA 0.716 5.286 4.570 -0.001 0.000 0.325 71 c C -0.328 173.766 174.090 0.007 0.000 1.282 71 c CA -0.170 56.196 56.329 0.061 0.000 1.640 71 c CB 0.259 42.840 42.510 0.119 0.000 2.288 71 c HN 0.634 nan 8.230 nan 0.000 0.507 72 S N 4.842 120.552 115.700 0.016 0.000 2.399 72 S HA 0.448 4.918 4.470 -0.001 0.000 0.215 72 S C -0.794 173.812 174.600 0.011 0.000 1.456 72 S CA -0.143 58.059 58.200 0.004 0.000 1.199 72 S CB -0.229 62.969 63.200 -0.003 0.000 1.063 72 S HN 0.950 nan 8.310 nan 0.000 0.476 73 Q N 1.547 121.354 119.800 0.013 0.000 2.449 73 Q HA -0.144 4.195 4.340 -0.001 0.000 0.351 73 Q C 0.969 176.979 176.000 0.017 0.000 1.456 73 Q CA 1.355 57.167 55.803 0.014 0.000 0.951 73 Q CB -2.026 26.717 28.738 0.009 0.000 1.153 73 Q HN 1.562 nan 8.270 nan 0.000 0.341 74 G N -0.866 107.947 108.800 0.023 0.000 2.189 74 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.267 74 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.267 74 G C 0.270 175.184 174.900 0.023 0.000 0.975 74 G CA 0.520 45.633 45.100 0.022 0.000 0.644 74 G HN 0.645 nan 8.290 nan 0.000 0.537 75 T N 1.124 115.695 114.554 0.027 0.000 2.770 75 T HA 0.624 4.973 4.350 -0.001 0.000 0.283 75 T C 0.226 174.956 174.700 0.049 0.000 0.988 75 T CA -0.412 61.705 62.100 0.029 0.000 0.957 75 T CB 1.309 70.189 68.868 0.020 0.000 0.930 75 T HN 0.313 nan 8.240 nan 0.000 0.443 76 L N 3.282 124.537 121.223 0.054 0.000 2.325 76 L HA 0.689 5.028 4.340 -0.001 0.000 0.279 76 L C 0.185 177.104 176.870 0.081 0.000 1.054 76 L CA -0.569 54.329 54.840 0.097 0.000 0.804 76 L CB 1.662 43.768 42.059 0.078 0.000 1.200 76 L HN 0.588 nan 8.230 nan 0.000 0.436 77 T N 0.557 115.186 114.554 0.125 0.000 3.032 77 T HA 0.282 4.632 4.350 -0.001 0.000 0.312 77 T C -0.949 173.827 174.700 0.126 0.000 1.078 77 T CA -0.445 61.705 62.100 0.082 0.000 1.028 77 T CB 1.339 70.238 68.868 0.051 0.000 1.091 77 T HN 0.453 nan 8.240 nan 0.000 0.457 78 c N 3.399 122.039 118.600 0.066 0.000 2.330 78 c HA 0.517 5.087 4.570 -0.001 0.000 0.344 78 c C 0.810 174.933 174.090 0.054 0.000 1.273 78 c CA -0.889 55.477 56.329 0.062 0.000 1.879 78 c CB -0.120 42.362 42.510 -0.046 0.000 2.376 78 c HN 0.820 nan 8.230 nan 0.000 0.534 79 K N 1.456 121.904 120.400 0.081 0.000 2.090 79 K HA 0.381 4.700 4.320 -0.001 0.000 0.250 79 K C 1.341 177.962 176.600 0.036 0.000 1.004 79 K CA -0.083 56.235 56.287 0.051 0.000 0.919 79 K CB 0.617 33.150 32.500 0.054 0.000 1.045 79 K HN 0.859 nan 8.250 nan 0.000 0.471 80 G N 1.074 109.887 108.800 0.023 0.000 2.471 80 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.219 80 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.219 80 G C 0.459 175.371 174.900 0.019 0.000 1.125 80 G CA 0.479 45.587 45.100 0.014 0.000 0.775 80 G HN 0.832 nan 8.290 nan 0.000 0.548 81 D N 0.978 121.395 120.400 0.029 0.000 2.977 81 D HA 0.032 4.672 4.640 -0.001 0.000 0.241 81 D C -0.415 175.912 176.300 0.044 0.000 1.206 81 D CA -0.124 53.895 54.000 0.031 0.000 0.902 81 D CB -0.379 40.440 40.800 0.031 0.000 1.131 81 D HN 0.005 nan 8.370 nan 0.000 0.447 82 N N 1.427 120.150 118.700 0.039 0.000 2.225 82 N HA 0.103 4.843 4.740 -0.001 0.000 0.298 82 N C -0.008 175.515 175.510 0.022 0.000 1.076 82 N CA -0.618 52.461 53.050 0.048 0.000 0.792 82 N CB 2.045 40.566 38.487 0.057 0.000 1.498 82 N HN 0.287 nan 8.380 nan 0.000 0.474 83 N N 0.169 118.880 118.700 0.018 0.000 2.322 83 N HA 0.167 4.906 4.740 -0.001 0.000 0.270 83 N C 0.887 176.387 175.510 -0.018 0.000 1.286 83 N CA -0.181 52.866 53.050 -0.004 0.000 0.948 83 N CB 0.264 38.746 38.487 -0.009 0.000 1.164 83 N HN 0.446 nan 8.380 nan 0.000 0.551 84 A N -0.095 122.704 122.820 -0.034 0.000 1.908 84 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 84 A C 2.689 180.235 177.584 -0.063 0.000 1.181 84 A CA 1.818 53.826 52.037 -0.049 0.000 0.627 84 A CB -1.315 17.651 19.000 -0.056 0.000 0.818 84 A HN 0.817 nan 8.150 nan 0.000 0.445 85 c N -0.888 117.670 118.600 -0.071 0.000 2.462 85 c HA 0.130 4.700 4.570 -0.001 0.000 0.278 85 c C 3.185 177.244 174.090 -0.051 0.000 1.253 85 c CA 1.275 57.549 56.329 -0.090 0.000 1.713 85 c CB -1.328 41.115 42.510 -0.113 0.000 2.049 85 c HN 0.692 nan 8.230 nan 0.000 0.477 86 A N 0.598 123.420 122.820 0.002 0.000 1.883 86 A HA 0.037 4.356 4.320 -0.001 0.000 0.217 86 A C 2.500 180.090 177.584 0.011 0.000 1.186 86 A CA 2.539 54.623 52.037 0.078 0.000 0.624 86 A CB -1.304 17.767 19.000 0.119 0.000 0.822 86 A HN 0.919 nan 8.150 nan 0.000 0.444 87 A N -0.553 122.253 122.820 -0.023 0.000 1.908 87 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 87 A C 2.449 179.972 177.584 -0.102 0.000 1.181 87 A CA 2.223 54.223 52.037 -0.061 0.000 0.627 87 A CB -0.864 18.111 19.000 -0.042 0.000 0.818 87 A HN 0.490 nan 8.150 nan 0.000 0.445 88 S N -0.541 115.102 115.700 -0.095 0.000 2.387 88 S HA -0.081 4.388 4.470 -0.001 0.000 0.226 88 S C 1.849 176.371 174.600 -0.130 0.000 1.026 88 S CA 1.275 59.412 58.200 -0.105 0.000 0.972 88 S CB -0.371 62.768 63.200 -0.101 0.000 0.814 88 S HN 0.334 nan 8.310 nan 0.000 0.477 89 V N 0.821 120.647 119.914 -0.147 0.000 2.358 89 V HA -0.187 3.932 4.120 -0.001 0.000 0.246 89 V C 2.537 178.487 176.094 -0.239 0.000 1.047 89 V CA 1.469 63.676 62.300 -0.155 0.000 1.035 89 V CB -0.794 30.962 31.823 -0.112 0.000 0.658 89 V HN 0.697 nan 8.190 nan 0.000 0.452 90 c N 0.459 118.739 118.600 -0.533 0.000 2.413 90 c HA -0.204 4.366 4.570 -0.001 0.000 0.277 90 c C 2.583 176.413 174.090 -0.432 0.000 1.265 90 c CA 1.737 57.483 56.329 -0.972 0.000 1.752 90 c CB -1.017 40.913 42.510 -0.966 0.000 1.998 90 c HN 0.724 nan 8.230 nan 0.000 0.489 91 D N -0.721 119.527 120.400 -0.254 0.000 2.117 91 D HA -0.119 4.521 4.640 -0.001 0.000 0.197 91 D C 2.193 178.429 176.300 -0.107 0.000 0.987 91 D CA 1.717 55.627 54.000 -0.149 0.000 0.829 91 D CB -0.212 40.524 40.800 -0.106 0.000 0.961 91 D HN 0.580 nan 8.370 nan 0.000 0.460 92 c N 0.431 118.990 118.600 -0.068 0.000 2.432 92 c HA -0.099 4.470 4.570 -0.001 0.000 0.277 92 c C 2.228 176.314 174.090 -0.007 0.000 1.249 92 c CA 0.659 57.001 56.329 0.021 0.000 1.725 92 c CB -0.844 41.751 42.510 0.142 0.000 2.028 92 c HN 0.426 nan 8.230 nan 0.000 0.477 93 D N 0.103 120.459 120.400 -0.073 0.000 2.084 93 D HA -0.117 4.523 4.640 -0.001 0.000 0.196 93 D C 2.326 178.570 176.300 -0.094 0.000 0.985 93 D CA 0.920 54.818 54.000 -0.171 0.000 0.826 93 D CB -0.567 40.225 40.800 -0.013 0.000 0.978 93 D HN 0.438 nan 8.370 nan 0.000 0.456 94 R N 0.493 120.914 120.500 -0.130 0.000 2.103 94 R HA -0.117 4.222 4.340 -0.001 0.000 0.242 94 R C 2.319 178.553 176.300 -0.109 0.000 1.142 94 R CA 0.979 57.014 56.100 -0.108 0.000 0.960 94 R CB -0.397 29.840 30.300 -0.104 0.000 0.858 94 R HN 0.212 nan 8.270 nan 0.000 0.439 95 L N 0.012 121.168 121.223 -0.112 0.000 2.141 95 L HA -0.065 4.274 4.340 -0.001 0.000 0.209 95 L C 2.658 179.425 176.870 -0.172 0.000 1.094 95 L CA 1.045 55.820 54.840 -0.108 0.000 0.763 95 L CB -0.385 41.628 42.059 -0.077 0.000 0.908 95 L HN 0.308 nan 8.230 nan 0.000 0.437 96 A N -0.082 122.575 122.820 -0.271 0.000 1.968 96 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 96 A C 2.522 179.653 177.584 -0.755 0.000 1.169 96 A CA 1.369 53.086 52.037 -0.532 0.000 0.638 96 A CB -0.490 18.045 19.000 -0.775 0.000 0.812 96 A HN 0.362 nan 8.150 nan 0.000 0.446 97 A N 0.133 122.675 122.820 -0.464 0.000 1.898 97 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 97 A C 2.075 179.534 177.584 -0.209 0.000 1.181 97 A CA 1.499 53.302 52.037 -0.390 0.000 0.620 97 A CB -0.579 18.294 19.000 -0.212 0.000 0.819 97 A HN 0.475 nan 8.150 nan 0.000 0.442 98 I N -1.054 119.431 120.570 -0.142 0.000 2.315 98 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 98 I C 2.657 178.756 176.117 -0.029 0.000 1.117 98 I CA 1.018 62.281 61.300 -0.062 0.000 1.404 98 I CB -0.414 37.557 38.000 -0.047 0.000 1.071 98 I HN 0.535 nan 8.210 nan 0.000 0.419 99 c N 0.859 119.424 118.600 -0.057 0.000 2.436 99 c HA -0.217 4.352 4.570 -0.001 0.000 0.277 99 c C 2.841 177.033 174.090 0.169 0.000 1.241 99 c CA 0.713 57.062 56.329 0.034 0.000 1.721 99 c CB -1.011 41.510 42.510 0.018 0.000 2.043 99 c HN 0.437 nan 8.230 nan 0.000 0.472 100 F N 1.799 121.687 119.950 -0.103 0.000 2.154 100 F HA -0.099 4.427 4.527 -0.001 0.000 0.301 100 F C 2.623 178.388 175.800 -0.059 0.000 1.087 100 F CA 1.293 59.207 58.000 -0.143 0.000 1.274 100 F CB -1.670 37.079 39.000 -0.417 0.000 1.009 100 F HN 0.339 nan 8.300 nan 0.000 0.485 101 A N -0.329 122.573 122.820 0.136 0.000 2.019 101 A HA 0.015 4.335 4.320 -0.001 0.000 0.219 101 A C 2.423 180.056 177.584 0.082 0.000 1.164 101 A CA 1.696 53.786 52.037 0.088 0.000 0.644 101 A CB -1.215 17.812 19.000 0.044 0.000 0.805 101 A HN 0.380 nan 8.150 nan 0.000 0.449 102 G N -1.740 107.107 108.800 0.078 0.000 3.277 102 G HA2 0.468 4.428 3.960 -0.001 0.000 0.243 102 G HA3 0.468 4.428 3.960 -0.001 0.000 0.243 102 G C 0.305 175.247 174.900 0.071 0.000 1.107 102 G CA 0.655 45.794 45.100 0.064 0.000 0.771 102 G HN 0.732 nan 8.290 nan 0.000 0.544 103 A N 1.806 124.680 122.820 0.091 0.000 2.276 103 A HA 0.738 5.058 4.320 -0.001 0.000 0.316 103 A C -2.207 175.426 177.584 0.083 0.000 1.229 103 A CA -1.427 50.658 52.037 0.079 0.000 0.851 103 A CB 1.085 20.133 19.000 0.081 0.000 1.165 103 A HN 0.123 nan 8.150 nan 0.000 0.513 104 P HA 0.021 nan 4.420 nan 0.000 0.269 104 P C -1.284 176.075 177.300 0.099 0.000 1.209 104 P CA 0.255 63.411 63.100 0.093 0.000 0.776 104 P CB 0.402 32.148 31.700 0.076 0.000 0.876 105 Y N 2.954 123.263 120.300 0.016 0.000 2.434 105 Y HA 0.286 4.836 4.550 -0.001 0.000 0.341 105 Y C 0.046 176.013 175.900 0.112 0.000 0.965 105 Y CA -0.969 57.134 58.100 0.004 0.000 1.205 105 Y CB 0.375 38.776 38.460 -0.099 0.000 1.121 105 Y HN 0.258 nan 8.280 nan 0.000 0.507 106 N N 4.658 123.429 118.700 0.118 0.000 2.439 106 N HA 0.091 4.831 4.740 -0.001 0.000 0.249 106 N C 0.464 176.011 175.510 0.063 0.000 1.003 106 N CA -0.085 53.037 53.050 0.120 0.000 0.942 106 N CB 0.812 39.337 38.487 0.062 0.000 1.115 106 N HN 0.705 nan 8.380 nan 0.000 0.505 107 D N 2.061 122.571 120.400 0.185 0.000 2.149 107 D HA -0.210 4.429 4.640 -0.001 0.000 0.194 107 D C 0.975 177.316 176.300 0.069 0.000 1.001 107 D CA 1.360 55.472 54.000 0.186 0.000 0.849 107 D CB 0.083 40.960 40.800 0.129 0.000 0.939 107 D HN 0.642 nan 8.370 nan 0.000 0.449 108 N N 0.510 119.206 118.700 -0.007 0.000 2.453 108 N HA -0.107 4.633 4.740 -0.001 0.000 0.183 108 N C 0.610 176.022 175.510 -0.163 0.000 1.041 108 N CA 0.466 53.482 53.050 -0.056 0.000 0.900 108 N CB -0.437 38.022 38.487 -0.048 0.000 0.961 108 N HN 0.341 nan 8.380 nan 0.000 0.443 109 N N -0.408 118.099 118.700 -0.321 0.000 2.314 109 N HA -0.029 4.711 4.740 -0.001 0.000 0.200 109 N C -0.604 174.424 175.510 -0.803 0.000 1.135 109 N CA -0.228 52.477 53.050 -0.575 0.000 0.835 109 N CB 0.078 38.145 38.487 -0.699 0.000 0.989 109 N HN 0.215 nan 8.380 nan 0.000 0.478 110 Y N 2.180 122.129 120.300 -0.585 0.000 2.313 110 Y HA 0.147 4.696 4.550 -0.001 0.000 0.332 110 Y C 0.646 176.430 175.900 -0.193 0.000 1.071 110 Y CA -1.323 56.565 58.100 -0.354 0.000 1.169 110 Y CB 0.195 38.609 38.460 -0.076 0.000 1.192 110 Y HN 0.179 nan 8.280 nan 0.000 0.487 111 N N 5.611 123.774 118.700 -0.894 0.000 2.714 111 N HA -0.225 4.514 4.740 -0.001 0.000 0.253 111 N C -0.872 174.406 175.510 -0.387 0.000 1.024 111 N CA 0.675 53.284 53.050 -0.735 0.000 0.726 111 N CB -0.911 36.913 38.487 -1.105 0.000 0.908 111 N HN 0.798 nan 8.380 nan 0.000 0.542 112 I N -2.668 117.722 120.570 -0.300 0.000 3.110 112 I HA 0.373 4.543 4.170 -0.001 0.000 0.314 112 I C 0.539 176.558 176.117 -0.163 0.000 1.020 112 I CA -0.699 60.475 61.300 -0.210 0.000 1.169 112 I CB 0.549 38.431 38.000 -0.196 0.000 1.437 112 I HN -0.073 nan 8.210 nan 0.000 0.595 113 D N 2.257 122.581 120.400 -0.126 0.000 2.374 113 D HA 0.234 4.874 4.640 -0.001 0.000 0.240 113 D C 0.905 177.147 176.300 -0.096 0.000 1.229 113 D CA -0.044 53.896 54.000 -0.100 0.000 0.895 113 D CB 0.671 41.424 40.800 -0.079 0.000 1.046 113 D HN 0.602 nan 8.370 nan 0.000 0.498 114 L N 3.555 124.718 121.223 -0.099 0.000 1.989 114 L HA -0.205 4.134 4.340 -0.001 0.000 0.211 114 L C 2.508 179.332 176.870 -0.077 0.000 1.071 114 L CA 1.097 55.878 54.840 -0.098 0.000 0.749 114 L CB -0.364 41.637 42.059 -0.096 0.000 0.890 114 L HN 0.390 nan 8.230 nan 0.000 0.431 115 K N 0.042 120.404 120.400 -0.062 0.000 2.020 115 K HA -0.239 4.080 4.320 -0.001 0.000 0.212 115 K C 2.198 178.772 176.600 -0.044 0.000 1.050 115 K CA 1.785 58.043 56.287 -0.047 0.000 0.929 115 K CB -0.360 32.117 32.500 -0.040 0.000 0.714 115 K HN 0.335 nan 8.250 nan 0.000 0.443 116 A N 1.308 124.100 122.820 -0.047 0.000 1.902 116 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 116 A C 1.915 179.473 177.584 -0.043 0.000 1.181 116 A CA 1.293 53.305 52.037 -0.042 0.000 0.623 116 A CB -0.172 18.802 19.000 -0.044 0.000 0.818 116 A HN 0.204 nan 8.150 nan 0.000 0.443 117 R N -1.760 118.706 120.500 -0.056 0.000 2.334 117 R HA 0.174 4.514 4.340 -0.001 0.000 0.212 117 R C -0.632 175.637 176.300 -0.052 0.000 0.897 117 R CA 0.193 56.260 56.100 -0.054 0.000 1.056 117 R CB 0.040 30.297 30.300 -0.071 0.000 1.046 117 R HN 0.495 nan 8.270 nan 0.000 0.513 118 c N 2.114 120.679 118.600 -0.060 0.000 2.396 118 c HA 0.333 4.903 4.570 -0.001 0.000 0.321 118 c C 0.536 174.605 174.090 -0.035 0.000 1.233 118 c CA -1.155 55.137 56.329 -0.062 0.000 1.440 118 c CB 1.460 43.894 42.510 -0.127 0.000 2.110 118 c HN 0.398 nan 8.230 nan 0.000 0.473 119 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 119 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 119 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 119 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481