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 1mh8_1_A DATA FIRST_RESID 1 DATA SEQUENCE NIYQFKNMIE cTVPAXRSWW DFADYGcYcG GGGSGTPTDD LDRccQVHDN DATA SEQUENCE cYNQAQEITG cRPKWKTYTY QcTQGTLTcK GRNNAcAATT cDcDRLAAIc DATA SEQUENCE FAGAPYNDTN YNIDLKARcQ 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 0.000 175.456 175.510 -0.090 0.000 1.280 1 N CA 0.000 52.934 53.050 -0.194 0.000 0.885 1 N CB 0.000 38.404 38.487 -0.138 0.000 1.341 2 I N -0.815 119.706 120.570 -0.082 0.000 2.335 2 I HA -0.270 3.902 4.170 0.003 0.000 0.251 2 I C 1.756 177.854 176.117 -0.031 0.000 1.129 2 I CA 1.483 62.788 61.300 0.009 0.000 1.402 2 I CB -0.356 37.605 38.000 -0.064 0.000 1.069 2 I HN 0.553 nan 8.210 nan 0.000 0.424 3 Y N 1.961 122.162 120.300 -0.166 0.000 2.181 3 Y HA -0.286 4.265 4.550 0.003 0.000 0.288 3 Y C 2.595 178.399 175.900 -0.161 0.000 1.146 3 Y CA 1.707 59.694 58.100 -0.190 0.000 1.164 3 Y CB -0.372 38.008 38.460 -0.133 0.000 0.982 3 Y HN 0.193 nan 8.280 nan 0.000 0.515 4 Q N -1.283 118.406 119.800 -0.185 0.000 2.119 4 Q HA -0.165 4.176 4.340 0.003 0.000 0.201 4 Q C 2.112 177.982 176.000 -0.217 0.000 0.972 4 Q CA 1.525 57.167 55.803 -0.269 0.000 0.847 4 Q CB -0.474 28.010 28.738 -0.424 0.000 0.903 4 Q HN 0.522 nan 8.270 nan 0.000 0.433 5 F N 2.184 121.989 119.950 -0.242 0.000 2.134 5 F HA -0.166 4.363 4.527 0.003 0.000 0.299 5 F C 2.131 177.775 175.800 -0.260 0.000 1.097 5 F CA 1.436 59.323 58.000 -0.188 0.000 1.264 5 F CB -0.202 38.752 39.000 -0.075 0.000 1.001 5 F HN -0.131 nan 8.300 nan 0.000 0.479 6 K N 0.221 120.364 120.400 -0.429 0.000 2.063 6 K HA -0.212 4.109 4.320 0.003 0.000 0.208 6 K C 1.989 178.283 176.600 -0.510 0.000 1.048 6 K CA 1.664 57.554 56.287 -0.663 0.000 0.928 6 K CB -0.342 31.580 32.500 -0.964 0.000 0.713 6 K HN 0.297 nan 8.250 nan 0.000 0.442 7 N N 0.407 118.841 118.700 -0.443 0.000 2.244 7 N HA -0.123 4.619 4.740 0.003 0.000 0.183 7 N C 1.862 177.303 175.510 -0.116 0.000 1.016 7 N CA 1.221 54.110 53.050 -0.268 0.000 0.866 7 N CB -0.050 38.301 38.487 -0.227 0.000 0.980 7 N HN 0.317 nan 8.380 nan 0.000 0.430 8 M N 0.582 120.104 119.600 -0.129 0.000 2.117 8 M HA -0.110 4.371 4.480 0.003 0.000 0.262 8 M C 2.064 178.284 176.300 -0.133 0.000 1.065 8 M CA 1.304 56.563 55.300 -0.069 0.000 1.114 8 M CB -0.288 32.266 32.600 -0.078 0.000 1.361 8 M HN 0.074 nan 8.290 nan 0.000 0.408 9 I N 0.009 120.420 120.570 -0.265 0.000 2.226 9 I HA -0.282 3.889 4.170 0.003 0.000 0.245 9 I C 2.065 178.133 176.117 -0.082 0.000 1.100 9 I CA 1.452 62.608 61.300 -0.240 0.000 1.374 9 I CB -0.507 37.297 38.000 -0.327 0.000 1.057 9 I HN 0.343 nan 8.210 nan 0.000 0.413 10 E N -0.172 119.990 120.200 -0.064 0.000 2.204 10 E HA -0.234 4.117 4.350 0.003 0.000 0.194 10 E C 2.252 178.856 176.600 0.007 0.000 0.989 10 E CA 1.193 57.598 56.400 0.009 0.000 0.824 10 E CB -0.218 29.478 29.700 -0.008 0.000 0.756 10 E HN 0.585 nan 8.360 nan 0.000 0.477 11 c N 0.817 119.411 118.600 -0.011 0.000 2.466 11 c HA -0.073 4.498 4.570 0.003 0.000 0.278 11 c C 3.053 177.147 174.090 0.006 0.000 1.288 11 c CA 1.714 58.048 56.329 0.009 0.000 1.722 11 c CB -0.871 41.658 42.510 0.032 0.000 2.017 11 c HN 0.591 nan 8.230 nan 0.000 0.488 12 T N -2.226 112.322 114.554 -0.011 0.000 3.044 12 T HA 0.136 4.488 4.350 0.003 0.000 0.255 12 T C 0.576 175.285 174.700 0.014 0.000 1.073 12 T CA 0.783 62.878 62.100 -0.007 0.000 1.125 12 T CB -0.153 68.694 68.868 -0.035 0.000 0.908 12 T HN 0.215 nan 8.240 nan 0.000 0.480 13 V N 3.109 123.038 119.914 0.026 0.000 2.326 13 V HA 0.330 4.451 4.120 0.003 0.000 0.254 13 V C -1.961 174.183 176.094 0.085 0.000 1.022 13 V CA -1.432 60.912 62.300 0.074 0.000 1.074 13 V CB 0.897 32.801 31.823 0.136 0.000 1.305 13 V HN 0.177 nan 8.190 nan 0.000 0.506 14 P HA -0.051 nan 4.420 nan 0.000 0.220 14 P C 1.006 178.334 177.300 0.047 0.000 1.148 14 P CA 1.187 64.317 63.100 0.051 0.000 0.803 14 P CB 0.365 32.086 31.700 0.034 0.000 0.782 18 S N 2.104 117.793 115.700 -0.018 0.000 2.548 18 S HA 0.092 4.564 4.470 0.003 0.000 0.277 18 S C 1.435 176.111 174.600 0.127 0.000 1.315 18 S CA -0.605 57.642 58.200 0.079 0.000 1.050 18 S CB 0.309 63.499 63.200 -0.017 0.000 0.918 18 S HN 0.674 nan 8.310 nan 0.000 0.497 19 W N 4.526 125.943 121.300 0.195 0.000 2.364 19 W HA -0.122 4.539 4.660 0.001 0.000 0.281 19 W C 0.660 177.287 176.519 0.181 0.000 1.219 19 W CA 0.318 57.785 57.345 0.202 0.000 1.220 19 W CB -1.261 28.194 29.460 -0.008 0.000 1.127 19 W HN 0.822 nan 8.180 nan 0.000 0.556 20 W N 2.009 122.763 121.300 -0.911 0.000 2.364 20 W HA -0.161 4.499 4.660 0.000 0.000 0.281 20 W C 1.820 178.158 176.519 -0.301 0.000 1.219 20 W CA 1.806 58.653 57.345 -0.830 0.000 1.220 20 W CB -0.906 28.089 29.460 -0.775 0.000 1.127 20 W HN -0.153 nan 8.180 nan 0.000 0.556 21 D N -1.084 119.223 120.400 -0.154 0.000 2.309 21 D HA -0.124 4.517 4.640 0.003 0.000 0.212 21 D C 1.299 177.504 176.300 -0.159 0.000 0.968 21 D CA 1.133 54.942 54.000 -0.318 0.000 0.882 21 D CB -0.519 39.795 40.800 -0.809 0.000 0.918 21 D HN 0.177 nan 8.370 nan 0.000 0.503 22 F N -0.342 119.676 119.950 0.112 0.000 2.678 22 F HA 0.356 4.884 4.527 0.001 0.000 0.305 22 F C 2.047 177.915 175.800 0.113 0.000 1.090 22 F CA -0.297 57.719 58.000 0.028 0.000 1.272 22 F CB 0.044 38.948 39.000 -0.160 0.000 1.060 22 F HN -0.129 nan 8.300 nan 0.000 0.576 23 A N -1.106 121.876 122.820 0.271 0.000 2.169 23 A HA 0.004 4.325 4.320 0.003 0.000 0.212 23 A C 0.390 178.082 177.584 0.180 0.000 1.153 23 A CA 1.181 53.338 52.037 0.200 0.000 0.756 23 A CB -0.120 18.893 19.000 0.023 0.000 0.813 23 A HN 0.170 nan 8.150 nan 0.000 0.471 24 D N -1.773 118.749 120.400 0.204 0.000 2.668 24 D HA 0.273 4.914 4.640 0.003 0.000 0.247 24 D C -1.755 174.528 176.300 -0.028 0.000 1.268 24 D CA -0.248 53.754 54.000 0.003 0.000 0.842 24 D CB -0.125 40.559 40.800 -0.193 0.000 1.399 24 D HN 0.162 nan 8.370 nan 0.000 0.530 25 Y N 1.703 121.987 120.300 -0.028 0.000 2.406 25 Y HA 0.527 5.079 4.550 0.004 0.000 0.340 25 Y C 0.820 176.694 175.900 -0.042 0.000 0.975 25 Y CA 0.621 58.698 58.100 -0.038 0.000 1.056 25 Y CB 1.613 40.061 38.460 -0.020 0.000 1.210 25 Y HN 0.444 nan 8.280 nan 0.000 0.448 26 G N 2.571 111.157 108.800 -0.356 0.000 2.578 26 G HA2 -0.332 3.630 3.960 0.003 0.000 0.275 26 G HA3 -0.332 3.630 3.960 0.003 0.000 0.275 26 G C 0.744 175.601 174.900 -0.072 0.000 1.271 26 G CA 0.107 45.097 45.100 -0.182 0.000 0.941 26 G HN 0.943 nan 8.290 nan 0.000 0.564 27 c N -1.324 117.265 118.600 -0.018 0.000 2.634 27 c HA 0.374 4.946 4.570 0.003 0.000 0.268 27 c C 2.077 175.979 174.090 -0.313 0.000 1.322 27 c CA 1.390 57.619 56.329 -0.167 0.000 1.737 27 c CB -1.104 41.280 42.510 -0.211 0.000 1.976 27 c HN 0.499 nan 8.230 nan 0.000 0.547 28 Y N -1.332 119.011 120.300 0.072 0.000 2.467 28 Y HA 0.237 4.789 4.550 0.002 0.000 0.259 28 Y C 1.465 177.445 175.900 0.134 0.000 1.084 28 Y CA -0.255 57.903 58.100 0.096 0.000 1.275 28 Y CB -0.187 38.333 38.460 0.101 0.000 1.208 28 Y HN 0.081 nan 8.280 nan 0.000 0.511 29 c N 2.210 120.985 118.600 0.293 0.000 2.540 29 c HA 0.577 5.148 4.570 0.003 0.000 0.377 29 c C 1.323 175.541 174.090 0.213 0.000 1.274 29 c CA 0.455 56.948 56.329 0.274 0.000 1.718 29 c CB -1.146 41.529 42.510 0.275 0.000 2.391 29 c HN 0.892 nan 8.230 nan 0.000 0.565 30 G N 3.714 112.643 108.800 0.214 0.000 2.662 30 G HA2 0.120 4.082 3.960 0.003 0.000 0.236 30 G HA3 0.120 4.082 3.960 0.003 0.000 0.236 30 G C 0.183 175.155 174.900 0.121 0.000 1.212 30 G CA -0.078 45.122 45.100 0.167 0.000 0.968 30 G HN 1.112 nan 8.290 nan 0.000 0.576 31 G N -0.195 108.650 108.800 0.076 0.000 2.634 31 G HA2 0.706 4.667 3.960 0.003 0.000 0.255 31 G HA3 0.706 4.667 3.960 0.003 0.000 0.255 31 G C 1.036 175.941 174.900 0.008 0.000 1.205 31 G CA 1.505 46.633 45.100 0.047 0.000 0.884 31 G HN 2.556 nan 8.290 nan 0.000 0.549 32 G N -1.886 106.907 108.800 -0.012 0.000 2.850 32 G HA2 0.444 4.405 3.960 0.003 0.000 0.686 32 G HA3 0.444 4.405 3.960 0.003 0.000 0.686 32 G C 0.324 175.152 174.900 -0.119 0.000 1.164 32 G CA 0.050 45.103 45.100 -0.078 0.000 0.826 32 G HN 1.929 nan 8.290 nan 0.000 0.586 33 G N 0.170 108.874 108.800 -0.160 0.000 4.831 33 G HA2 0.821 4.783 3.960 0.003 0.000 0.231 33 G HA3 0.821 4.783 3.960 0.003 0.000 0.231 33 G C 0.035 174.830 174.900 -0.176 0.000 1.006 33 G CA 1.121 46.136 45.100 -0.141 0.000 0.792 33 G HN 2.100 nan 8.290 nan 0.000 0.546 34 S N -1.066 114.351 115.700 -0.473 0.000 2.625 34 S HA 0.941 5.413 4.470 0.003 0.000 0.271 34 S C 0.179 174.627 174.600 -0.252 0.000 1.161 34 S CA 0.013 58.093 58.200 -0.200 0.000 0.820 34 S CB 2.022 65.177 63.200 -0.075 0.000 1.137 34 S HN 2.067 nan 8.310 nan 0.000 0.470 35 G N 0.213 109.011 108.800 -0.002 0.000 2.685 35 G HA2 0.098 4.060 3.960 0.003 0.000 0.387 35 G HA3 0.098 4.060 3.960 0.003 0.000 0.387 35 G C -0.545 174.462 174.900 0.178 0.000 1.324 35 G CA -0.425 44.695 45.100 0.033 0.000 0.878 35 G HN 1.350 nan 8.290 nan 0.000 0.527 36 T N 3.308 117.939 114.554 0.128 0.000 2.743 36 T HA 0.558 4.909 4.350 0.003 0.000 0.293 36 T C -2.075 172.736 174.700 0.185 0.000 0.945 36 T CA -0.364 61.824 62.100 0.146 0.000 1.030 36 T CB 1.355 70.268 68.868 0.074 0.000 0.912 36 T HN 0.521 nan 8.240 nan 0.000 0.483 37 P HA 0.035 nan 4.420 nan 0.000 0.262 37 P C 1.213 178.587 177.300 0.124 0.000 1.182 37 P CA 0.019 63.251 63.100 0.220 0.000 0.761 37 P CB 0.419 32.181 31.700 0.103 0.000 0.795 38 T N -0.918 113.699 114.554 0.106 0.000 2.951 38 T HA -0.029 4.323 4.350 0.003 0.000 0.268 38 T C 0.445 175.176 174.700 0.052 0.000 1.073 38 T CA 1.083 63.209 62.100 0.043 0.000 1.134 38 T CB -0.441 68.410 68.868 -0.027 0.000 0.884 38 T HN 0.553 nan 8.240 nan 0.000 0.479 39 D N -0.997 119.459 120.400 0.093 0.000 2.970 39 D HA 0.210 4.851 4.640 0.003 0.000 0.344 39 D C -0.214 176.145 176.300 0.098 0.000 1.365 39 D CA -0.622 53.431 54.000 0.090 0.000 0.910 39 D CB 0.019 40.879 40.800 0.099 0.000 1.445 39 D HN -0.198 nan 8.370 nan 0.000 0.532 40 D N -0.588 119.862 120.400 0.083 0.000 2.104 40 D HA -0.087 4.554 4.640 0.003 0.000 0.194 40 D C 1.878 178.231 176.300 0.088 0.000 0.994 40 D CA 1.004 55.048 54.000 0.074 0.000 0.830 40 D CB -0.139 40.699 40.800 0.063 0.000 0.959 40 D HN 0.267 nan 8.370 nan 0.000 0.452 41 L N 1.142 122.413 121.223 0.079 0.000 2.046 41 L HA -0.159 4.182 4.340 0.003 0.000 0.208 41 L C 1.638 178.565 176.870 0.095 0.000 1.077 41 L CA 1.839 56.692 54.840 0.022 0.000 0.747 41 L CB -0.649 41.270 42.059 -0.233 0.000 0.896 41 L HN -0.154 nan 8.230 nan 0.000 0.432 42 D N -0.695 119.823 120.400 0.197 0.000 2.178 42 D HA -0.168 4.474 4.640 0.003 0.000 0.201 42 D C 2.286 178.684 176.300 0.163 0.000 0.980 42 D CA 1.014 55.168 54.000 0.257 0.000 0.842 42 D CB 0.061 41.029 40.800 0.280 0.000 0.948 42 D HN 0.325 nan 8.370 nan 0.000 0.472 43 R N -0.653 119.905 120.500 0.097 0.000 2.115 43 R HA -0.043 4.298 4.340 0.003 0.000 0.230 43 R C 2.519 178.838 176.300 0.032 0.000 1.111 43 R CA 0.939 57.047 56.100 0.014 0.000 0.976 43 R CB -0.425 29.886 30.300 0.018 0.000 0.870 43 R HN 0.284 nan 8.270 nan 0.000 0.445 44 c N -0.259 118.415 118.600 0.123 0.000 2.432 44 c HA -0.145 4.427 4.570 0.003 0.000 0.277 44 c C 2.844 177.062 174.090 0.214 0.000 1.249 44 c CA 0.373 56.813 56.329 0.185 0.000 1.725 44 c CB -0.734 42.006 42.510 0.384 0.000 2.028 44 c HN 0.620 nan 8.230 nan 0.000 0.477 45 c N -0.150 118.622 118.600 0.287 0.000 2.435 45 c HA -0.121 4.450 4.570 0.003 0.000 0.279 45 c C 2.738 176.915 174.090 0.146 0.000 1.321 45 c CA 0.985 57.493 56.329 0.297 0.000 1.752 45 c CB -1.596 41.128 42.510 0.357 0.000 1.959 45 c HN 0.700 nan 8.230 nan 0.000 0.500 46 Q N 0.802 120.551 119.800 -0.085 0.000 2.079 46 Q HA -0.147 4.194 4.340 0.003 0.000 0.200 46 Q C 2.172 178.043 176.000 -0.214 0.000 0.974 46 Q CA 1.684 57.199 55.803 -0.481 0.000 0.840 46 Q CB -0.011 28.160 28.738 -0.946 0.000 0.898 46 Q HN 0.507 nan 8.270 nan 0.000 0.430 47 V N 0.906 120.750 119.914 -0.117 0.000 2.407 47 V HA -0.270 3.852 4.120 0.003 0.000 0.248 47 V C 2.453 178.507 176.094 -0.066 0.000 1.055 47 V CA 2.128 64.381 62.300 -0.078 0.000 1.049 47 V CB -0.884 30.912 31.823 -0.046 0.000 0.662 47 V HN 0.569 nan 8.190 nan 0.000 0.455 48 H N -0.125 118.855 119.070 -0.150 0.000 2.353 48 H HA -0.174 4.383 4.556 0.003 0.000 0.300 48 H C 2.142 177.287 175.328 -0.305 0.000 1.090 48 H CA 2.010 57.897 56.048 -0.268 0.000 1.327 48 H CB 0.082 29.662 29.762 -0.303 0.000 1.383 48 H HN 0.403 nan 8.280 nan 0.000 0.508 49 D N 0.263 120.583 120.400 -0.134 0.000 2.092 49 D HA -0.140 4.501 4.640 0.003 0.000 0.193 49 D C 1.994 178.252 176.300 -0.071 0.000 0.994 49 D CA 0.978 54.924 54.000 -0.090 0.000 0.828 49 D CB -0.311 40.556 40.800 0.113 0.000 0.963 49 D HN 0.363 nan 8.370 nan 0.000 0.450 50 N N -0.177 118.486 118.700 -0.061 0.000 2.120 50 N HA -0.142 4.600 4.740 0.003 0.000 0.188 50 N C 1.917 177.401 175.510 -0.043 0.000 1.024 50 N CA 0.544 53.572 53.050 -0.037 0.000 0.852 50 N CB -0.909 37.548 38.487 -0.050 0.000 1.003 50 N HN 0.250 nan 8.380 nan 0.000 0.424 51 c N 0.272 118.816 118.600 -0.093 0.000 2.413 51 c HA -0.122 4.450 4.570 0.003 0.000 0.276 51 c C 2.408 176.504 174.090 0.009 0.000 1.248 51 c CA 0.400 56.683 56.329 -0.076 0.000 1.742 51 c CB -1.366 41.059 42.510 -0.142 0.000 2.017 51 c HN 0.364 nan 8.230 nan 0.000 0.481 52 Y N 1.631 121.775 120.300 -0.260 0.000 2.242 52 Y HA -0.066 4.485 4.550 0.002 0.000 0.291 52 Y C 2.498 178.332 175.900 -0.110 0.000 1.137 52 Y CA 1.489 59.459 58.100 -0.218 0.000 1.181 52 Y CB -0.940 37.369 38.460 -0.252 0.000 0.989 52 Y HN 0.425 nan 8.280 nan 0.000 0.527 53 N N -0.204 118.547 118.700 0.085 0.000 2.166 53 N HA -0.147 4.595 4.740 0.003 0.000 0.186 53 N C 1.755 177.276 175.510 0.017 0.000 1.019 53 N CA 0.995 54.073 53.050 0.047 0.000 0.856 53 N CB -0.201 38.311 38.487 0.042 0.000 0.993 53 N HN 0.396 nan 8.380 nan 0.000 0.426 54 Q N 0.491 120.295 119.800 0.006 0.000 2.083 54 Q HA 0.096 4.437 4.340 0.003 0.000 0.198 54 Q C 2.032 178.021 176.000 -0.018 0.000 0.969 54 Q CA 0.992 56.790 55.803 -0.008 0.000 0.838 54 Q CB -0.416 28.313 28.738 -0.016 0.000 0.900 54 Q HN 0.347 nan 8.270 nan 0.000 0.436 55 A N 1.915 124.717 122.820 -0.029 0.000 1.933 55 A HA -0.219 4.103 4.320 0.003 0.000 0.218 55 A C 2.002 179.554 177.584 -0.053 0.000 1.175 55 A CA 1.623 53.627 52.037 -0.055 0.000 0.628 55 A CB -0.565 18.374 19.000 -0.101 0.000 0.814 55 A HN 0.542 nan 8.150 nan 0.000 0.444 56 Q N -0.362 119.412 119.800 -0.044 0.000 2.500 56 Q HA -0.071 4.270 4.340 0.003 0.000 0.213 56 Q C 0.935 176.928 176.000 -0.012 0.000 0.974 56 Q CA 1.209 56.995 55.803 -0.029 0.000 0.918 56 Q CB -0.343 28.389 28.738 -0.010 0.000 0.980 56 Q HN 0.752 nan 8.270 nan 0.000 0.505 57 E N 0.844 121.037 120.200 -0.012 0.000 2.481 57 E HA 0.098 4.450 4.350 0.003 0.000 0.195 57 E C 0.072 176.666 176.600 -0.010 0.000 1.047 57 E CA -0.056 56.340 56.400 -0.007 0.000 0.867 57 E CB 0.228 29.924 29.700 -0.006 0.000 0.858 57 E HN 0.434 nan 8.360 nan 0.000 0.513 58 I N 2.062 122.623 120.570 -0.015 0.000 2.441 58 I HA -0.002 4.169 4.170 0.003 0.000 0.287 58 I C 0.428 176.538 176.117 -0.011 0.000 1.049 58 I CA -0.258 61.033 61.300 -0.014 0.000 1.381 58 I CB 1.133 39.122 38.000 -0.019 0.000 1.409 58 I HN -0.156 nan 8.210 nan 0.000 0.523 59 T N 5.518 120.067 114.554 -0.008 0.000 2.800 59 T HA 0.062 4.414 4.350 0.003 0.000 0.283 59 T C 1.136 175.831 174.700 -0.007 0.000 0.999 59 T CA 1.085 63.181 62.100 -0.007 0.000 1.176 59 T CB 0.216 69.080 68.868 -0.006 0.000 0.973 59 T HN 1.092 nan 8.240 nan 0.000 0.519 60 G N 2.235 111.031 108.800 -0.006 0.000 2.168 60 G HA2 -0.277 3.685 3.960 0.003 0.000 0.257 60 G HA3 -0.277 3.685 3.960 0.003 0.000 0.257 60 G C 0.459 175.358 174.900 -0.002 0.000 0.997 60 G CA 0.021 45.117 45.100 -0.006 0.000 0.708 60 G HN 0.933 nan 8.290 nan 0.000 0.520 61 c N 1.169 119.766 118.600 -0.006 0.000 2.265 61 c HA 0.751 5.322 4.570 0.003 0.000 0.332 61 c C 0.831 174.914 174.090 -0.012 0.000 1.248 61 c CA -0.904 55.418 56.329 -0.012 0.000 1.727 61 c CB -0.373 42.120 42.510 -0.029 0.000 2.348 61 c HN 0.425 nan 8.230 nan 0.000 0.519 62 R N 6.011 126.518 120.500 0.012 0.000 2.363 62 R HA 0.246 4.587 4.340 0.003 0.000 0.297 62 R C -2.037 174.251 176.300 -0.020 0.000 1.208 62 R CA -1.315 54.820 56.100 0.059 0.000 1.121 62 R CB 1.160 31.573 30.300 0.189 0.000 1.124 62 R HN 0.495 nan 8.270 nan 0.000 0.561 63 P HA -0.252 nan 4.420 nan 0.000 0.217 63 P C 0.671 177.678 177.300 -0.490 0.000 1.158 63 P CA 1.356 64.096 63.100 -0.601 0.000 0.887 63 P CB 0.383 31.304 31.700 -1.298 0.000 0.792 64 K N -2.279 117.899 120.400 -0.369 0.000 2.211 64 K HA -0.089 4.232 4.320 0.003 0.000 0.203 64 K C 1.732 177.976 176.600 -0.593 0.000 1.050 64 K CA 1.073 57.068 56.287 -0.487 0.000 0.945 64 K CB -0.468 31.526 32.500 -0.844 0.000 0.732 64 K HN 0.331 nan 8.250 nan 0.000 0.451 65 W N 0.322 121.584 121.300 -0.063 0.000 2.975 65 W HA 0.225 4.887 4.660 0.003 0.000 0.316 65 W C 0.158 176.635 176.519 -0.070 0.000 1.131 65 W CA -0.666 56.648 57.345 -0.051 0.000 1.624 65 W CB 0.104 29.542 29.460 -0.037 0.000 1.038 65 W HN -0.147 nan 8.180 nan 0.000 0.571 66 K N 2.005 122.456 120.400 0.084 0.000 2.412 66 K HA 0.073 4.394 4.320 0.003 0.000 0.284 66 K C -0.085 176.487 176.600 -0.046 0.000 1.046 66 K CA 0.769 57.080 56.287 0.040 0.000 0.999 66 K CB 0.493 33.013 32.500 0.033 0.000 0.941 66 K HN -0.303 nan 8.250 nan 0.000 0.474 67 T N 6.215 120.744 114.554 -0.041 0.000 2.749 67 T HA 0.271 4.622 4.350 0.003 0.000 0.295 67 T C -0.615 174.055 174.700 -0.051 0.000 0.936 67 T CA -0.204 61.816 62.100 -0.133 0.000 1.060 67 T CB -0.158 68.686 68.868 -0.042 0.000 0.904 67 T HN 0.479 nan 8.240 nan 0.000 0.500 68 Y N 0.252 120.597 120.300 0.075 0.000 2.654 68 Y HA 0.797 5.347 4.550 0.001 0.000 0.327 68 Y C 0.138 176.134 175.900 0.159 0.000 1.122 68 Y CA -1.730 56.418 58.100 0.081 0.000 1.227 68 Y CB 0.216 38.699 38.460 0.039 0.000 1.370 68 Y HN 0.294 nan 8.280 nan 0.000 0.528 69 T N 2.567 117.384 114.554 0.437 0.000 2.758 69 T HA 0.515 4.867 4.350 0.003 0.000 0.285 69 T C -1.478 173.463 174.700 0.402 0.000 0.981 69 T CA -0.430 61.866 62.100 0.328 0.000 0.965 69 T CB -0.136 68.828 68.868 0.160 0.000 0.927 69 T HN 0.673 nan 8.240 nan 0.000 0.448 70 Y N 0.878 121.286 120.300 0.180 0.000 2.689 70 Y HA 0.767 5.319 4.550 0.004 0.000 0.333 70 Y C -1.162 174.783 175.900 0.075 0.000 1.190 70 Y CA -1.520 56.649 58.100 0.115 0.000 1.063 70 Y CB 1.537 40.091 38.460 0.157 0.000 1.294 70 Y HN 0.534 nan 8.280 nan 0.000 0.466 71 Q N 0.821 120.557 119.800 -0.107 0.000 2.379 71 Q HA 0.620 4.961 4.340 0.003 0.000 0.278 71 Q C -2.068 173.901 176.000 -0.053 0.000 1.068 71 Q CA -0.878 54.802 55.803 -0.205 0.000 0.816 71 Q CB 2.659 31.341 28.738 -0.093 0.000 1.387 71 Q HN 1.101 nan 8.270 nan 0.000 0.413 72 c N 3.146 121.696 118.600 -0.082 0.000 2.654 72 c HA 0.826 5.397 4.570 0.003 0.000 0.315 72 c C -1.094 172.986 174.090 -0.017 0.000 1.054 72 c CA 0.130 56.462 56.329 0.005 0.000 1.419 72 c CB -0.346 42.199 42.510 0.057 0.000 1.889 72 c HN 0.767 nan 8.230 nan 0.000 0.447 73 T N 1.919 116.468 114.554 -0.009 0.000 2.916 73 T HA 0.539 4.890 4.350 0.003 0.000 0.305 73 T C -0.398 174.301 174.700 -0.003 0.000 1.119 73 T CA -0.426 61.668 62.100 -0.011 0.000 1.008 73 T CB 1.413 70.269 68.868 -0.019 0.000 1.129 73 T HN 0.753 nan 8.240 nan 0.000 0.480 74 Q N 0.739 120.538 119.800 -0.002 0.000 2.439 74 Q HA -0.219 4.123 4.340 0.003 0.000 0.325 74 Q C 1.194 177.196 176.000 0.003 0.000 1.372 74 Q CA 0.965 56.768 55.803 0.001 0.000 0.909 74 Q CB -2.009 26.729 28.738 -0.001 0.000 1.167 74 Q HN 1.876 nan 8.270 nan 0.000 0.418 75 G N -1.013 107.790 108.800 0.006 0.000 2.166 75 G HA2 -0.334 3.628 3.960 0.003 0.000 0.260 75 G HA3 -0.334 3.628 3.960 0.003 0.000 0.260 75 G C 0.071 174.975 174.900 0.007 0.000 0.986 75 G CA 0.652 45.757 45.100 0.007 0.000 0.683 75 G HN 0.401 nan 8.290 nan 0.000 0.527 76 T N 0.428 114.987 114.554 0.008 0.000 2.812 76 T HA 0.604 4.956 4.350 0.003 0.000 0.282 76 T C -0.146 174.566 174.700 0.020 0.000 0.990 76 T CA -0.514 61.592 62.100 0.010 0.000 0.960 76 T CB 2.063 70.934 68.868 0.005 0.000 0.948 76 T HN 0.289 nan 8.240 nan 0.000 0.438 77 L N 3.383 124.621 121.223 0.025 0.000 2.282 77 L HA 0.600 4.941 4.340 0.003 0.000 0.288 77 L C -0.381 176.515 176.870 0.044 0.000 1.033 77 L CA -0.249 54.623 54.840 0.053 0.000 0.807 77 L CB 1.218 43.302 42.059 0.041 0.000 1.209 77 L HN 0.670 nan 8.230 nan 0.000 0.423 78 T N 2.212 116.808 114.554 0.070 0.000 2.916 78 T HA 0.291 4.642 4.350 0.003 0.000 0.298 78 T C -0.816 173.932 174.700 0.080 0.000 1.031 78 T CA -0.369 61.760 62.100 0.047 0.000 0.993 78 T CB 1.364 70.247 68.868 0.026 0.000 1.045 78 T HN 0.469 nan 8.240 nan 0.000 0.454 79 c N 4.013 122.633 118.600 0.033 0.000 2.285 79 c HA 0.424 4.995 4.570 0.003 0.000 0.335 79 c C 0.968 175.077 174.090 0.032 0.000 1.267 79 c CA -0.958 55.387 56.329 0.027 0.000 1.762 79 c CB -0.481 41.988 42.510 -0.068 0.000 2.365 79 c HN 0.795 nan 8.230 nan 0.000 0.527 80 K N 1.740 122.177 120.400 0.061 0.000 2.180 80 K HA 0.270 4.591 4.320 0.003 0.000 0.251 80 K C 1.292 177.910 176.600 0.029 0.000 1.014 80 K CA -0.008 56.304 56.287 0.041 0.000 0.913 80 K CB 0.505 33.035 32.500 0.049 0.000 1.008 80 K HN 0.886 nan 8.250 nan 0.000 0.490 81 G N 0.828 109.640 108.800 0.020 0.000 2.920 81 G HA2 -0.131 3.830 3.960 0.003 0.000 0.208 81 G HA3 -0.131 3.830 3.960 0.003 0.000 0.208 81 G C 0.970 175.881 174.900 0.019 0.000 1.159 81 G CA -0.053 45.055 45.100 0.014 0.000 0.784 81 G HN 0.615 nan 8.290 nan 0.000 0.535 82 R N -0.314 120.203 120.500 0.029 0.000 2.317 82 R HA 0.196 4.537 4.340 0.003 0.000 0.208 82 R C -0.072 176.252 176.300 0.040 0.000 0.914 82 R CA -0.396 55.722 56.100 0.031 0.000 1.060 82 R CB -0.089 30.231 30.300 0.034 0.000 1.015 82 R HN 0.027 nan 8.270 nan 0.000 0.498 83 N N 2.759 121.485 118.700 0.044 0.000 2.514 83 N HA 0.002 4.743 4.740 0.003 0.000 0.277 83 N C -0.525 175.003 175.510 0.030 0.000 1.126 83 N CA -0.203 52.877 53.050 0.051 0.000 0.978 83 N CB 0.831 39.350 38.487 0.053 0.000 1.106 83 N HN 0.320 nan 8.380 nan 0.000 0.461 84 N N 0.350 119.069 118.700 0.031 0.000 2.327 84 N HA 0.187 4.929 4.740 0.003 0.000 0.257 84 N C 0.977 176.492 175.510 0.010 0.000 1.281 84 N CA -0.391 52.670 53.050 0.018 0.000 0.942 84 N CB 0.002 38.499 38.487 0.017 0.000 1.199 84 N HN 0.414 nan 8.380 nan 0.000 0.532 85 A N -0.483 122.338 122.820 0.002 0.000 1.892 85 A HA -0.223 4.099 4.320 0.003 0.000 0.218 85 A C 2.515 180.092 177.584 -0.011 0.000 1.188 85 A CA 2.014 54.046 52.037 -0.007 0.000 0.631 85 A CB -1.450 17.545 19.000 -0.009 0.000 0.822 85 A HN 0.838 nan 8.150 nan 0.000 0.447 86 c N -0.842 117.755 118.600 -0.006 0.000 2.436 86 c HA 0.104 4.675 4.570 0.003 0.000 0.277 86 c C 3.168 177.258 174.090 -0.000 0.000 1.241 86 c CA 1.383 57.706 56.329 -0.011 0.000 1.721 86 c CB -1.383 41.124 42.510 -0.004 0.000 2.043 86 c HN 0.707 nan 8.230 nan 0.000 0.472 87 A N 0.537 123.377 122.820 0.033 0.000 1.908 87 A HA 0.062 4.384 4.320 0.003 0.000 0.218 87 A C 2.500 180.095 177.584 0.018 0.000 1.181 87 A CA 2.469 54.558 52.037 0.086 0.000 0.627 87 A CB -1.240 17.832 19.000 0.121 0.000 0.818 87 A HN 0.948 nan 8.150 nan 0.000 0.445 88 A N -1.198 121.615 122.820 -0.012 0.000 1.902 88 A HA -0.077 4.244 4.320 0.003 0.000 0.217 88 A C 2.317 179.847 177.584 -0.090 0.000 1.181 88 A CA 2.301 54.306 52.037 -0.052 0.000 0.623 88 A CB -1.203 17.779 19.000 -0.031 0.000 0.818 88 A HN 0.434 nan 8.150 nan 0.000 0.443 89 T N -0.851 113.662 114.554 -0.070 0.000 2.737 89 T HA -0.132 4.220 4.350 0.003 0.000 0.265 89 T C 2.197 176.832 174.700 -0.108 0.000 1.038 89 T CA 2.093 64.146 62.100 -0.079 0.000 1.144 89 T CB -0.522 68.310 68.868 -0.060 0.000 0.866 89 T HN 0.693 nan 8.240 nan 0.000 0.434 90 T N 0.139 114.624 114.554 -0.113 0.000 2.904 90 T HA -0.117 4.235 4.350 0.003 0.000 0.267 90 T C 2.322 176.875 174.700 -0.245 0.000 1.059 90 T CA 1.453 63.476 62.100 -0.128 0.000 1.137 90 T CB -0.965 67.826 68.868 -0.127 0.000 0.879 90 T HN 0.484 nan 8.240 nan 0.000 0.467 91 c N 1.030 119.338 118.600 -0.486 0.000 2.429 91 c HA -0.036 4.535 4.570 0.003 0.000 0.277 91 c C 2.446 176.255 174.090 -0.468 0.000 1.262 91 c CA 1.515 57.264 56.329 -0.966 0.000 1.733 91 c CB -1.520 40.470 42.510 -0.867 0.000 2.010 91 c HN 0.724 nan 8.230 nan 0.000 0.483 92 D N -0.660 119.577 120.400 -0.272 0.000 2.117 92 D HA -0.104 4.538 4.640 0.003 0.000 0.198 92 D C 2.224 178.438 176.300 -0.143 0.000 0.982 92 D CA 1.538 55.435 54.000 -0.172 0.000 0.828 92 D CB -0.211 40.518 40.800 -0.118 0.000 0.967 92 D HN 0.578 nan 8.370 nan 0.000 0.464 93 c N 0.508 119.031 118.600 -0.128 0.000 2.413 93 c HA -0.121 4.450 4.570 0.003 0.000 0.276 93 c C 2.218 176.262 174.090 -0.076 0.000 1.236 93 c CA 0.685 56.955 56.329 -0.099 0.000 1.735 93 c CB -0.823 41.641 42.510 -0.076 0.000 2.031 93 c HN 0.414 nan 8.230 nan 0.000 0.474 94 D N -0.008 120.314 120.400 -0.131 0.000 2.117 94 D HA -0.119 4.522 4.640 0.003 0.000 0.197 94 D C 2.292 178.525 176.300 -0.112 0.000 0.987 94 D CA 0.979 54.850 54.000 -0.216 0.000 0.829 94 D CB -0.526 40.179 40.800 -0.158 0.000 0.961 94 D HN 0.485 nan 8.370 nan 0.000 0.460 95 R N 0.423 120.832 120.500 -0.150 0.000 2.073 95 R HA -0.063 4.278 4.340 0.003 0.000 0.234 95 R C 2.377 178.606 176.300 -0.117 0.000 1.134 95 R CA 0.867 56.895 56.100 -0.119 0.000 0.952 95 R CB -0.324 29.904 30.300 -0.120 0.000 0.850 95 R HN 0.172 nan 8.270 nan 0.000 0.433 96 L N 0.181 121.335 121.223 -0.116 0.000 2.083 96 L HA -0.117 4.224 4.340 0.003 0.000 0.209 96 L C 2.682 179.454 176.870 -0.164 0.000 1.083 96 L CA 1.211 55.986 54.840 -0.110 0.000 0.752 96 L CB -0.518 41.490 42.059 -0.085 0.000 0.899 96 L HN 0.357 nan 8.230 nan 0.000 0.433 97 A N 0.015 122.697 122.820 -0.230 0.000 1.897 97 A HA -0.079 4.243 4.320 0.003 0.000 0.215 97 A C 2.555 179.652 177.584 -0.813 0.000 1.181 97 A CA 1.434 53.178 52.037 -0.489 0.000 0.620 97 A CB -0.595 18.055 19.000 -0.585 0.000 0.821 97 A HN 0.366 nan 8.150 nan 0.000 0.443 98 A N 0.075 122.591 122.820 -0.506 0.000 1.908 98 A HA -0.107 4.214 4.320 0.003 0.000 0.218 98 A C 2.107 179.532 177.584 -0.264 0.000 1.181 98 A CA 1.597 53.365 52.037 -0.448 0.000 0.627 98 A CB -0.614 18.257 19.000 -0.215 0.000 0.818 98 A HN 0.501 nan 8.150 nan 0.000 0.445 99 I N -1.173 119.290 120.570 -0.177 0.000 2.315 99 I HA -0.262 3.909 4.170 0.003 0.000 0.248 99 I C 2.658 178.745 176.117 -0.050 0.000 1.117 99 I CA 1.038 62.287 61.300 -0.086 0.000 1.404 99 I CB -0.417 37.544 38.000 -0.064 0.000 1.071 99 I HN 0.538 nan 8.210 nan 0.000 0.419 100 c N 0.870 119.422 118.600 -0.080 0.000 2.429 100 c HA -0.201 4.371 4.570 0.003 0.000 0.277 100 c C 2.837 177.027 174.090 0.166 0.000 1.262 100 c CA 0.618 56.959 56.329 0.020 0.000 1.733 100 c CB -1.021 41.491 42.510 0.004 0.000 2.010 100 c HN 0.416 nan 8.230 nan 0.000 0.483 101 F N 1.774 121.657 119.950 -0.111 0.000 2.126 101 F HA -0.036 4.492 4.527 0.001 0.000 0.299 101 F C 2.639 178.402 175.800 -0.063 0.000 1.096 101 F CA 1.234 59.136 58.000 -0.163 0.000 1.255 101 F CB -1.669 37.027 39.000 -0.506 0.000 0.997 101 F HN 0.310 nan 8.300 nan 0.000 0.479 102 A N -0.319 122.580 122.820 0.132 0.000 2.070 102 A HA 0.030 4.351 4.320 0.003 0.000 0.220 102 A C 2.416 180.053 177.584 0.087 0.000 1.159 102 A CA 1.630 53.721 52.037 0.091 0.000 0.656 102 A CB -1.223 17.802 19.000 0.042 0.000 0.800 102 A HN 0.383 nan 8.150 nan 0.000 0.453 103 G N -1.713 107.138 108.800 0.085 0.000 3.159 103 G HA2 0.465 4.426 3.960 0.003 0.000 0.232 103 G HA3 0.465 4.426 3.960 0.003 0.000 0.232 103 G C 0.397 175.345 174.900 0.080 0.000 1.116 103 G CA 0.655 45.797 45.100 0.070 0.000 0.767 103 G HN 0.720 nan 8.290 nan 0.000 0.547 104 A N 0.859 123.743 122.820 0.106 0.000 2.301 104 A HA 0.762 5.084 4.320 0.003 0.000 0.312 104 A C -2.494 175.150 177.584 0.101 0.000 1.182 104 A CA -1.241 50.855 52.037 0.097 0.000 0.826 104 A CB 0.921 19.982 19.000 0.103 0.000 1.134 104 A HN 0.101 nan 8.150 nan 0.000 0.501 105 P HA 0.206 nan 4.420 nan 0.000 0.271 105 P C -1.291 176.073 177.300 0.106 0.000 1.218 105 P CA 0.308 63.466 63.100 0.096 0.000 0.780 105 P CB 0.211 31.957 31.700 0.077 0.000 0.901 106 Y N 2.786 123.084 120.300 -0.002 0.000 2.402 106 Y HA 0.369 4.922 4.550 0.004 0.000 0.332 106 Y C -0.180 175.761 175.900 0.069 0.000 0.960 106 Y CA -1.035 57.043 58.100 -0.037 0.000 1.228 106 Y CB 0.421 38.792 38.460 -0.148 0.000 1.120 106 Y HN 0.240 nan 8.280 nan 0.000 0.491 107 N N 4.523 123.268 118.700 0.075 0.000 2.439 107 N HA 0.100 4.842 4.740 0.003 0.000 0.249 107 N C 0.423 175.983 175.510 0.082 0.000 1.003 107 N CA -0.119 52.995 53.050 0.106 0.000 0.942 107 N CB 0.723 39.246 38.487 0.059 0.000 1.115 107 N HN 0.670 nan 8.380 nan 0.000 0.505 108 D N 1.941 122.451 120.400 0.184 0.000 2.265 108 D HA -0.129 4.513 4.640 0.003 0.000 0.208 108 D C 0.711 177.057 176.300 0.078 0.000 0.977 108 D CA 1.327 55.443 54.000 0.193 0.000 0.871 108 D CB 0.125 41.008 40.800 0.140 0.000 0.925 108 D HN 0.590 nan 8.370 nan 0.000 0.485 109 T N 0.939 115.499 114.554 0.010 0.000 3.007 109 T HA -0.054 4.297 4.350 0.003 0.000 0.270 109 T C 1.349 175.976 174.700 -0.122 0.000 1.107 109 T CA 0.541 62.620 62.100 -0.035 0.000 1.118 109 T CB 0.050 68.898 68.868 -0.033 0.000 0.889 109 T HN 0.109 nan 8.240 nan 0.000 0.506 110 N N 0.437 118.980 118.700 -0.261 0.000 2.270 110 N HA 0.087 4.828 4.740 0.003 0.000 0.198 110 N C -0.276 174.838 175.510 -0.661 0.000 1.117 110 N CA -0.095 52.638 53.050 -0.529 0.000 0.845 110 N CB 0.097 38.103 38.487 -0.802 0.000 0.980 110 N HN 0.441 nan 8.380 nan 0.000 0.486 111 Y N 2.354 122.393 120.300 -0.435 0.000 2.319 111 Y HA 0.093 4.645 4.550 0.003 0.000 0.328 111 Y C 1.018 176.836 175.900 -0.137 0.000 1.133 111 Y CA -0.525 57.445 58.100 -0.215 0.000 1.265 111 Y CB 0.225 38.697 38.460 0.020 0.000 1.218 111 Y HN 0.224 nan 8.280 nan 0.000 0.508 112 N N 4.944 123.159 118.700 -0.807 0.000 2.688 112 N HA -0.241 4.501 4.740 0.003 0.000 0.258 112 N C -0.699 174.640 175.510 -0.285 0.000 1.016 112 N CA 0.395 53.097 53.050 -0.579 0.000 0.747 112 N CB -0.782 37.338 38.487 -0.611 0.000 0.895 112 N HN 0.723 nan 8.380 nan 0.000 0.543 113 I N -2.571 117.850 120.570 -0.248 0.000 2.970 113 I HA 0.314 4.485 4.170 0.003 0.000 0.310 113 I C 0.539 176.575 176.117 -0.136 0.000 1.010 113 I CA -0.625 60.571 61.300 -0.172 0.000 1.228 113 I CB 0.723 38.618 38.000 -0.175 0.000 1.433 113 I HN -0.071 nan 8.210 nan 0.000 0.573 114 D N 3.328 123.666 120.400 -0.102 0.000 2.416 114 D HA 0.184 4.825 4.640 0.003 0.000 0.240 114 D C 1.053 177.306 176.300 -0.080 0.000 1.250 114 D CA 0.061 54.012 54.000 -0.081 0.000 0.967 114 D CB 0.441 41.204 40.800 -0.062 0.000 1.059 114 D HN 0.610 nan 8.370 nan 0.000 0.512 115 L N 3.148 124.320 121.223 -0.086 0.000 2.042 115 L HA -0.189 4.152 4.340 0.003 0.000 0.210 115 L C 2.443 179.271 176.870 -0.070 0.000 1.076 115 L CA 1.108 55.895 54.840 -0.088 0.000 0.749 115 L CB -0.355 41.650 42.059 -0.090 0.000 0.893 115 L HN 0.359 nan 8.230 nan 0.000 0.432 116 K N 0.258 120.625 120.400 -0.055 0.000 2.148 116 K HA -0.146 4.176 4.320 0.003 0.000 0.204 116 K C 1.978 178.555 176.600 -0.039 0.000 1.050 116 K CA 1.265 57.527 56.287 -0.042 0.000 0.942 116 K CB 0.047 32.527 32.500 -0.033 0.000 0.724 116 K HN 0.308 nan 8.250 nan 0.000 0.446 117 A N 0.502 123.297 122.820 -0.042 0.000 1.997 117 A HA 0.099 4.420 4.320 0.003 0.000 0.212 117 A C 1.695 179.256 177.584 -0.038 0.000 1.178 117 A CA 0.290 52.306 52.037 -0.036 0.000 0.698 117 A CB 0.108 19.087 19.000 -0.035 0.000 0.842 117 A HN 0.184 nan 8.150 nan 0.000 0.458 118 R N -1.544 118.927 120.500 -0.049 0.000 2.397 118 R HA 0.158 4.500 4.340 0.003 0.000 0.241 118 R C -0.340 175.930 176.300 -0.050 0.000 0.914 118 R CA 0.219 56.290 56.100 -0.048 0.000 1.071 118 R CB 0.267 30.532 30.300 -0.057 0.000 1.116 118 R HN 0.429 nan 8.270 nan 0.000 0.524 119 c N 1.640 120.204 118.600 -0.061 0.000 2.534 119 c HA 0.353 4.925 4.570 0.003 0.000 0.285 119 c C 0.377 174.433 174.090 -0.057 0.000 1.505 119 c CA -0.672 55.613 56.329 -0.073 0.000 1.715 119 c CB -0.822 41.611 42.510 -0.128 0.000 2.935 119 c HN 0.353 nan 8.230 nan 0.000 0.540 120 Q N 0.000 119.780 119.800 -0.033 0.000 2.315 120 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 120 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 120 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481