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 1hfz_1_C DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIV cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc E 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.642 176.600 0.070 0.000 1.382 1 E CA 0.000 56.433 56.400 0.055 0.000 0.976 1 E CB 0.000 29.731 29.700 0.052 0.000 0.812 2 Q N 2.992 122.840 119.800 0.079 0.000 2.348 2 Q HA 0.201 4.540 4.340 -0.002 0.000 0.251 2 Q C -0.178 175.882 176.000 0.100 0.000 1.113 2 Q CA -0.094 55.779 55.803 0.117 0.000 0.902 2 Q CB 0.490 29.301 28.738 0.121 0.000 1.333 2 Q HN 0.394 nan 8.270 nan 0.000 0.457 3 L N 1.661 122.939 121.223 0.092 0.000 2.479 3 L HA 0.265 4.604 4.340 -0.002 0.000 0.248 3 L C 1.045 177.908 176.870 -0.012 0.000 1.205 3 L CA 0.091 54.932 54.840 0.001 0.000 0.817 3 L CB 0.396 42.407 42.059 -0.081 0.000 1.162 3 L HN 0.539 nan 8.230 nan 0.000 0.486 4 T N -3.755 110.744 114.554 -0.092 0.000 2.949 4 T HA 0.328 4.677 4.350 -0.002 0.000 0.287 4 T C 0.840 175.371 174.700 -0.281 0.000 1.034 4 T CA -0.822 61.230 62.100 -0.081 0.000 1.018 4 T CB 1.286 70.139 68.868 -0.025 0.000 1.135 4 T HN 0.540 nan 8.240 nan 0.000 0.532 5 K N -0.314 119.983 120.400 -0.172 0.000 2.032 5 K HA -0.179 4.140 4.320 -0.002 0.000 0.218 5 K C 1.897 178.470 176.600 -0.044 0.000 1.054 5 K CA 2.183 58.401 56.287 -0.115 0.000 0.941 5 K CB -0.636 31.926 32.500 0.104 0.000 0.720 5 K HN 0.743 nan 8.250 nan 0.000 0.449 6 c N 0.861 119.444 118.600 -0.029 0.000 2.472 6 c HA 0.050 4.619 4.570 -0.002 0.000 0.278 6 c C 2.076 176.175 174.090 0.016 0.000 1.447 6 c CA 0.146 56.472 56.329 -0.006 0.000 1.773 6 c CB -0.831 41.627 42.510 -0.085 0.000 1.793 6 c HN 0.530 nan 8.230 nan 0.000 0.544 7 E N 0.452 120.625 120.200 -0.044 0.000 2.086 7 E HA -0.098 4.251 4.350 -0.002 0.000 0.190 7 E C 2.145 178.716 176.600 -0.049 0.000 0.975 7 E CA 0.881 57.255 56.400 -0.043 0.000 0.813 7 E CB 0.004 29.664 29.700 -0.067 0.000 0.768 7 E HN 0.438 nan 8.360 nan 0.000 0.457 8 V N 1.139 120.968 119.914 -0.141 0.000 2.515 8 V HA -0.221 3.898 4.120 -0.002 0.000 0.250 8 V C 1.971 178.058 176.094 -0.012 0.000 1.058 8 V CA 1.387 63.595 62.300 -0.154 0.000 1.064 8 V CB -0.467 31.128 31.823 -0.379 0.000 0.675 8 V HN 0.226 nan 8.190 nan 0.000 0.461 9 F N 2.014 121.921 119.950 -0.072 0.000 2.161 9 F HA -0.218 4.308 4.527 -0.002 0.000 0.300 9 F C 2.595 178.390 175.800 -0.008 0.000 1.089 9 F CA 2.183 60.182 58.000 -0.002 0.000 1.282 9 F CB -0.132 38.881 39.000 0.022 0.000 1.010 9 F HN 0.175 nan 8.300 nan 0.000 0.485 10 R N -0.579 120.056 120.500 0.226 0.000 2.127 10 R HA 0.002 4.341 4.340 -0.002 0.000 0.217 10 R C 1.692 178.010 176.300 0.031 0.000 1.074 10 R CA 1.096 57.276 56.100 0.133 0.000 0.991 10 R CB -0.795 29.566 30.300 0.102 0.000 0.895 10 R HN 0.114 nan 8.270 nan 0.000 0.450 11 E N 1.190 121.390 120.200 0.000 0.000 2.150 11 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 11 E C 1.556 178.122 176.600 -0.057 0.000 0.985 11 E CA 0.877 57.259 56.400 -0.029 0.000 0.814 11 E CB -0.003 29.672 29.700 -0.041 0.000 0.752 11 E HN 0.274 nan 8.360 nan 0.000 0.466 12 L N 1.198 122.369 121.223 -0.088 0.000 2.591 12 L HA 0.010 4.349 4.340 -0.002 0.000 0.228 12 L C 1.941 178.719 176.870 -0.153 0.000 1.133 12 L CA 0.493 55.250 54.840 -0.139 0.000 0.880 12 L CB -0.342 41.609 42.059 -0.181 0.000 1.033 12 L HN 0.080 nan 8.230 nan 0.000 0.450 13 K N -1.243 119.092 120.400 -0.108 0.000 2.207 13 K HA -0.267 4.052 4.320 -0.002 0.000 0.208 13 K C 0.893 177.445 176.600 -0.080 0.000 1.046 13 K CA 2.036 58.270 56.287 -0.088 0.000 0.929 13 K CB -0.426 32.054 32.500 -0.033 0.000 0.720 13 K HN 0.185 nan 8.250 nan 0.000 0.463 14 D N 0.674 121.014 120.400 -0.100 0.000 2.348 14 D HA -0.004 4.635 4.640 -0.002 0.000 0.216 14 D C 1.613 177.835 176.300 -0.131 0.000 0.970 14 D CA 0.660 54.599 54.000 -0.102 0.000 0.889 14 D CB 0.072 40.799 40.800 -0.121 0.000 0.912 14 D HN 0.279 nan 8.370 nan 0.000 0.524 15 L N 0.093 121.208 121.223 -0.180 0.000 2.558 15 L HA 0.053 4.392 4.340 -0.002 0.000 0.225 15 L C 1.163 178.064 176.870 0.050 0.000 1.128 15 L CA -0.049 54.678 54.840 -0.188 0.000 0.868 15 L CB 0.086 41.827 42.059 -0.530 0.000 1.006 15 L HN -0.164 nan 8.230 nan 0.000 0.454 16 K N 0.551 120.968 120.400 0.027 0.000 2.484 16 K HA 0.067 4.386 4.320 -0.002 0.000 0.280 16 K C 1.234 177.903 176.600 0.114 0.000 1.013 16 K CA 0.916 57.245 56.287 0.070 0.000 1.029 16 K CB 0.383 32.889 32.500 0.009 0.000 0.902 16 K HN 0.199 nan 8.250 nan 0.000 0.481 17 G N 3.168 112.037 108.800 0.116 0.000 2.302 17 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.263 17 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.263 17 G C -0.112 174.847 174.900 0.098 0.000 0.995 17 G CA 0.606 45.758 45.100 0.087 0.000 0.622 17 G HN 0.736 nan 8.290 nan 0.000 0.538 18 Y N 1.725 122.054 120.300 0.048 0.000 2.569 18 Y HA 0.358 4.907 4.550 -0.001 0.000 0.332 18 Y C 1.568 177.503 175.900 0.059 0.000 1.120 18 Y CA 1.264 59.389 58.100 0.042 0.000 1.416 18 Y CB 0.549 39.022 38.460 0.021 0.000 1.210 18 Y HN 1.265 nan 8.280 nan 0.000 0.528 19 G N 3.392 112.063 108.800 -0.215 0.000 2.155 19 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.257 19 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.257 19 G C 0.914 175.788 174.900 -0.044 0.000 0.983 19 G CA 0.525 45.571 45.100 -0.091 0.000 0.676 19 G HN 2.021 nan 8.290 nan 0.000 0.528 20 G N -2.736 106.042 108.800 -0.038 0.000 2.136 20 G HA2 0.037 3.996 3.960 -0.002 0.000 0.242 20 G HA3 0.037 3.996 3.960 -0.002 0.000 0.242 20 G C 0.249 175.134 174.900 -0.025 0.000 0.989 20 G CA 0.557 45.641 45.100 -0.025 0.000 0.682 20 G HN 1.739 nan 8.290 nan 0.000 0.522 21 V N 1.581 121.485 119.914 -0.015 0.000 2.398 21 V HA 0.720 4.839 4.120 -0.002 0.000 0.286 21 V C 0.883 176.988 176.094 0.019 0.000 1.026 21 V CA -0.171 62.069 62.300 -0.099 0.000 0.868 21 V CB 1.457 33.078 31.823 -0.337 0.000 0.982 21 V HN 0.846 nan 8.190 nan 0.000 0.443 22 S N 4.553 120.250 115.700 -0.005 0.000 2.681 22 S HA 0.532 5.001 4.470 -0.002 0.000 0.270 22 S C 1.022 175.658 174.600 0.059 0.000 1.209 22 S CA -0.722 57.504 58.200 0.043 0.000 0.988 22 S CB 1.116 64.340 63.200 0.040 0.000 1.006 22 S HN 0.501 nan 8.310 nan 0.000 0.558 23 L N 0.785 122.004 121.223 -0.005 0.000 2.017 23 L HA -0.010 4.329 4.340 -0.002 0.000 0.208 23 L C -0.700 176.130 176.870 -0.067 0.000 1.073 23 L CA 1.421 56.163 54.840 -0.164 0.000 0.745 23 L CB -1.581 40.088 42.059 -0.650 0.000 0.894 23 L HN 0.520 nan 8.230 nan 0.000 0.432 24 P HA -0.192 nan 4.420 nan 0.000 0.216 24 P C 1.197 178.510 177.300 0.022 0.000 1.150 24 P CA 1.361 64.589 63.100 0.213 0.000 0.843 24 P CB 0.028 31.890 31.700 0.269 0.000 0.787 25 E N -2.262 117.913 120.200 -0.041 0.000 2.150 25 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 25 E C 1.893 178.358 176.600 -0.226 0.000 0.985 25 E CA 0.903 57.211 56.400 -0.153 0.000 0.814 25 E CB -0.428 29.206 29.700 -0.110 0.000 0.752 25 E HN 0.405 nan 8.360 nan 0.000 0.466 26 W N 0.247 121.478 121.300 -0.115 0.000 2.453 26 W HA -0.110 4.550 4.660 -0.000 0.000 0.289 26 W C 2.176 178.608 176.519 -0.144 0.000 1.215 26 W CA 0.277 57.532 57.345 -0.150 0.000 1.297 26 W CB 0.074 29.445 29.460 -0.147 0.000 1.113 26 W HN -0.120 nan 8.180 nan 0.000 0.551 27 V N -0.722 119.269 119.914 0.127 0.000 2.515 27 V HA -0.319 3.800 4.120 -0.002 0.000 0.250 27 V C 1.982 177.997 176.094 -0.132 0.000 1.058 27 V CA 1.607 64.007 62.300 0.166 0.000 1.064 27 V CB -0.933 31.089 31.823 0.333 0.000 0.675 27 V HN 0.428 nan 8.190 nan 0.000 0.461 28 c N -0.130 118.072 118.600 -0.663 0.000 2.500 28 c HA -0.105 4.464 4.570 -0.002 0.000 0.279 28 c C 3.018 176.862 174.090 -0.410 0.000 1.288 28 c CA 1.597 57.135 56.329 -1.319 0.000 1.710 28 c CB -0.904 40.739 42.510 -1.446 0.000 2.052 28 c HN 0.595 nan 8.230 nan 0.000 0.488 29 T N 0.979 115.409 114.554 -0.207 0.000 2.652 29 T HA -0.186 4.163 4.350 -0.002 0.000 0.267 29 T C 1.884 176.603 174.700 0.031 0.000 1.039 29 T CA 2.714 64.788 62.100 -0.044 0.000 1.153 29 T CB -0.857 67.913 68.868 -0.163 0.000 0.863 29 T HN 0.858 nan 8.240 nan 0.000 0.428 30 T N 0.607 115.194 114.554 0.055 0.000 2.788 30 T HA -0.104 4.245 4.350 -0.002 0.000 0.268 30 T C 1.747 176.394 174.700 -0.087 0.000 1.044 30 T CA 0.919 63.035 62.100 0.027 0.000 1.139 30 T CB -0.813 68.048 68.868 -0.012 0.000 0.867 30 T HN 0.278 nan 8.240 nan 0.000 0.454 31 F N 2.704 122.450 119.950 -0.339 0.000 2.069 31 F HA -0.156 4.370 4.527 -0.002 0.000 0.298 31 F C 2.509 178.008 175.800 -0.502 0.000 1.113 31 F CA 1.632 59.164 58.000 -0.780 0.000 1.214 31 F CB -0.612 37.923 39.000 -0.775 0.000 0.978 31 F HN 0.251 nan 8.300 nan 0.000 0.474 32 H N -1.191 117.709 119.070 -0.282 0.000 2.524 32 H HA -0.010 4.545 4.556 -0.002 0.000 0.282 32 H C 2.082 177.294 175.328 -0.194 0.000 1.016 32 H CA 1.475 57.367 56.048 -0.260 0.000 1.270 32 H CB -0.482 29.245 29.762 -0.059 0.000 1.394 32 H HN 0.310 nan 8.280 nan 0.000 0.568 33 T N -0.029 114.505 114.554 -0.034 0.000 2.814 33 T HA -0.070 4.279 4.350 -0.002 0.000 0.254 33 T C 1.918 176.593 174.700 -0.042 0.000 1.037 33 T CA 1.612 63.735 62.100 0.039 0.000 1.143 33 T CB 0.039 69.028 68.868 0.201 0.000 0.866 33 T HN 0.444 nan 8.240 nan 0.000 0.431 34 S N -0.718 114.911 115.700 -0.117 0.000 2.847 34 S HA 0.464 4.933 4.470 -0.002 0.000 0.254 34 S C 1.477 175.966 174.600 -0.185 0.000 1.039 34 S CA 0.467 58.603 58.200 -0.108 0.000 1.113 34 S CB 0.420 63.602 63.200 -0.030 0.000 1.092 34 S HN 0.663 nan 8.310 nan 0.000 0.620 35 G N 1.200 109.749 108.800 -0.418 0.000 2.187 35 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.261 35 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.261 35 G C 0.328 175.139 174.900 -0.147 0.000 1.000 35 G CA 0.299 45.109 45.100 -0.483 0.000 0.718 35 G HN 0.885 nan 8.290 nan 0.000 0.519 36 Y N -1.896 118.385 120.300 -0.031 0.000 4.366 36 Y HA -0.146 4.403 4.550 -0.001 0.000 0.236 36 Y C 0.662 176.561 175.900 -0.001 0.000 1.142 36 Y CA 0.352 58.460 58.100 0.014 0.000 2.024 36 Y CB -2.139 36.387 38.460 0.109 0.000 1.621 36 Y HN 0.513 nan 8.280 nan 0.000 0.694 37 D N 0.685 121.146 120.400 0.103 0.000 2.467 37 D HA 0.298 4.937 4.640 -0.002 0.000 0.220 37 D C 1.156 177.493 176.300 0.062 0.000 1.103 37 D CA 0.571 54.614 54.000 0.072 0.000 0.886 37 D CB 0.741 41.565 40.800 0.040 0.000 1.025 37 D HN 0.305 nan 8.370 nan 0.000 0.514 38 T N 0.584 115.177 114.554 0.065 0.000 3.077 38 T HA -0.129 4.220 4.350 -0.002 0.000 0.269 38 T C 1.410 176.173 174.700 0.105 0.000 1.146 38 T CA 0.978 63.121 62.100 0.072 0.000 1.091 38 T CB 0.245 69.150 68.868 0.062 0.000 0.892 38 T HN 0.361 nan 8.240 nan 0.000 0.533 39 Q N 0.790 120.646 119.800 0.094 0.000 2.263 39 Q HA 0.430 4.769 4.340 -0.002 0.000 0.196 39 Q C 1.309 177.378 176.000 0.115 0.000 0.965 39 Q CA 0.222 56.089 55.803 0.108 0.000 0.851 39 Q CB -0.101 28.685 28.738 0.080 0.000 0.948 39 Q HN 0.639 nan 8.270 nan 0.000 0.516 40 A N 1.562 124.427 122.820 0.075 0.000 2.583 40 A HA -0.141 4.178 4.320 -0.002 0.000 0.254 40 A C -0.236 177.374 177.584 0.042 0.000 0.960 40 A CA 0.956 53.022 52.037 0.048 0.000 0.904 40 A CB -0.503 18.511 19.000 0.024 0.000 0.827 40 A HN 0.390 nan 8.150 nan 0.000 0.450 41 I N 1.837 122.399 120.570 -0.013 0.000 2.608 41 I HA 0.500 4.669 4.170 -0.002 0.000 0.295 41 I C -0.631 175.415 176.117 -0.119 0.000 1.049 41 I CA -0.837 60.386 61.300 -0.128 0.000 1.063 41 I CB 2.442 40.363 38.000 -0.132 0.000 1.248 41 I HN 0.297 nan 8.210 nan 0.000 0.424 42 V N 4.490 124.307 119.914 -0.162 0.000 2.445 42 V HA 0.241 4.360 4.120 -0.002 0.000 0.283 42 V C -0.367 175.666 176.094 -0.103 0.000 1.014 42 V CA -0.577 61.663 62.300 -0.098 0.000 0.852 42 V CB 1.434 33.220 31.823 -0.062 0.000 1.021 42 V HN 0.738 nan 8.190 nan 0.000 0.435 43 Q N 4.344 124.096 119.800 -0.079 0.000 2.296 43 Q HA 0.315 4.654 4.340 -0.002 0.000 0.262 43 Q C 0.262 176.242 176.000 -0.033 0.000 0.981 43 Q CA 0.733 56.503 55.803 -0.054 0.000 0.905 43 Q CB 0.769 29.486 28.738 -0.034 0.000 1.186 43 Q HN 0.837 nan 8.270 nan 0.000 0.399 44 N N 2.587 121.273 118.700 -0.023 0.000 2.191 44 N HA 0.133 4.872 4.740 -0.002 0.000 0.183 44 N C 0.370 175.877 175.510 -0.006 0.000 1.474 44 N CA -0.344 52.697 53.050 -0.015 0.000 1.043 44 N CB 0.400 38.877 38.487 -0.015 0.000 1.332 44 N HN 0.688 nan 8.380 nan 0.000 0.321 45 N N 0.092 118.791 118.700 -0.002 0.000 2.284 45 N HA -0.076 4.663 4.740 -0.002 0.000 0.210 45 N C -0.411 175.105 175.510 0.009 0.000 1.029 45 N CA 0.830 53.881 53.050 0.002 0.000 1.039 45 N CB -0.183 38.304 38.487 -0.001 0.000 1.268 45 N HN 0.272 nan 8.380 nan 0.000 0.546 46 D N 0.332 120.740 120.400 0.013 0.000 2.894 46 D HA 0.273 4.912 4.640 -0.002 0.000 0.248 46 D C -1.029 175.292 176.300 0.035 0.000 1.291 46 D CA -0.011 54.003 54.000 0.023 0.000 0.840 46 D CB 0.034 40.843 40.800 0.016 0.000 1.044 46 D HN 0.311 nan 8.370 nan 0.000 0.484 47 S N -1.975 113.744 115.700 0.033 0.000 2.547 47 S HA 0.706 5.175 4.470 -0.002 0.000 0.270 47 S C -0.492 174.122 174.600 0.024 0.000 1.150 47 S CA -0.812 57.416 58.200 0.047 0.000 0.850 47 S CB 2.405 65.633 63.200 0.047 0.000 1.118 47 S HN -0.131 nan 8.310 nan 0.000 0.461 48 T N 1.599 116.172 114.554 0.033 0.000 2.971 48 T HA 0.535 4.884 4.350 -0.002 0.000 0.304 48 T C -1.442 173.187 174.700 -0.118 0.000 1.038 48 T CA -0.554 61.492 62.100 -0.090 0.000 1.007 48 T CB 1.643 70.434 68.868 -0.127 0.000 1.055 48 T HN 0.702 nan 8.240 nan 0.000 0.451 49 E N 1.752 121.826 120.200 -0.211 0.000 2.187 49 E HA 0.515 4.863 4.350 -0.002 0.000 0.268 49 E C -1.308 175.174 176.600 -0.196 0.000 0.896 49 E CA -0.719 55.644 56.400 -0.061 0.000 0.766 49 E CB 1.658 31.375 29.700 0.028 0.000 1.142 49 E HN 0.514 nan 8.360 nan 0.000 0.408 50 Y N 1.044 121.461 120.300 0.195 0.000 2.446 50 Y HA 0.578 5.128 4.550 -0.001 0.000 0.338 50 Y C 1.052 177.065 175.900 0.189 0.000 1.055 50 Y CA -0.148 58.075 58.100 0.205 0.000 1.101 50 Y CB 1.938 40.579 38.460 0.301 0.000 1.221 50 Y HN 0.782 nan 8.280 nan 0.000 0.460 51 G N 1.173 110.166 108.800 0.322 0.000 2.601 51 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.252 51 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.252 51 G C 0.478 175.454 174.900 0.128 0.000 1.294 51 G CA 0.200 45.433 45.100 0.222 0.000 0.912 51 G HN 0.809 nan 8.290 nan 0.000 0.574 52 L N -0.908 120.346 121.223 0.052 0.000 2.012 52 L HA 0.164 4.503 4.340 -0.002 0.000 0.210 52 L C 2.492 179.277 176.870 -0.140 0.000 1.073 52 L CA 2.881 57.649 54.840 -0.120 0.000 0.748 52 L CB -0.440 41.412 42.059 -0.345 0.000 0.891 52 L HN 0.509 nan 8.230 nan 0.000 0.431 53 F N -0.947 119.073 119.950 0.117 0.000 2.765 53 F HA 0.148 4.674 4.527 -0.002 0.000 0.302 53 F C 0.884 176.914 175.800 0.383 0.000 1.111 53 F CA -0.322 57.859 58.000 0.302 0.000 1.359 53 F CB -0.223 38.913 39.000 0.227 0.000 1.097 53 F HN 0.028 nan 8.300 nan 0.000 0.577 54 Q N 0.934 120.938 119.800 0.340 0.000 2.435 54 Q HA -0.221 4.118 4.340 -0.002 0.000 0.312 54 Q C -0.141 176.020 176.000 0.268 0.000 1.333 54 Q CA 0.611 56.560 55.803 0.243 0.000 0.883 54 Q CB -2.069 26.764 28.738 0.157 0.000 1.170 54 Q HN 0.503 nan 8.270 nan 0.000 0.443 55 I N 2.008 122.727 120.570 0.248 0.000 2.587 55 I HA -0.089 4.080 4.170 -0.002 0.000 0.284 55 I C 1.157 177.526 176.117 0.420 0.000 1.134 55 I CA -0.117 61.294 61.300 0.185 0.000 1.410 55 I CB 0.196 38.094 38.000 -0.169 0.000 1.392 55 I HN 0.218 nan 8.210 nan 0.000 0.545 56 N N 6.543 125.569 118.700 0.544 0.000 2.530 56 N HA -0.026 4.713 4.740 -0.002 0.000 0.273 56 N C 0.601 176.396 175.510 0.475 0.000 1.173 56 N CA -0.570 52.771 53.050 0.486 0.000 0.967 56 N CB 0.410 39.144 38.487 0.412 0.000 1.109 56 N HN 0.639 nan 8.380 nan 0.000 0.453 57 N N 1.232 120.156 118.700 0.373 0.000 2.521 57 N HA -0.145 4.594 4.740 -0.002 0.000 0.188 57 N C 0.778 176.375 175.510 0.146 0.000 1.146 57 N CA 0.298 53.523 53.050 0.292 0.000 0.893 57 N CB 0.141 38.822 38.487 0.322 0.000 0.975 57 N HN 0.684 nan 8.380 nan 0.000 0.451 58 K N 0.587 121.047 120.400 0.101 0.000 2.044 58 K HA 0.089 4.408 4.320 -0.002 0.000 0.204 58 K C 1.542 178.065 176.600 -0.129 0.000 1.045 58 K CA 0.822 57.111 56.287 0.003 0.000 0.951 58 K CB 0.210 32.714 32.500 0.007 0.000 0.738 58 K HN 0.040 nan 8.250 nan 0.000 0.443 59 I N -0.969 119.396 120.570 -0.343 0.000 3.790 59 I HA 0.033 4.202 4.170 -0.002 0.000 0.305 59 I C 1.384 177.075 176.117 -0.710 0.000 1.253 59 I CA 0.283 61.193 61.300 -0.650 0.000 1.355 59 I CB -0.972 36.383 38.000 -1.075 0.000 1.137 59 I HN 0.258 nan 8.210 nan 0.000 0.435 60 W N 2.074 123.404 121.300 0.051 0.000 2.558 60 W HA 0.016 4.674 4.660 -0.002 0.000 0.317 60 W C 1.458 178.038 176.519 0.102 0.000 1.139 60 W CA 0.437 57.816 57.345 0.057 0.000 1.408 60 W CB -0.732 28.745 29.460 0.030 0.000 1.184 60 W HN 0.121 nan 8.180 nan 0.000 0.481 61 c N 0.309 119.112 118.600 0.337 0.000 2.470 61 c HA 0.733 5.302 4.570 -0.002 0.000 0.341 61 c C -0.247 173.884 174.090 0.070 0.000 1.190 61 c CA -1.616 54.820 56.329 0.179 0.000 1.904 61 c CB 1.117 43.725 42.510 0.165 0.000 2.354 61 c HN 0.137 nan 8.230 nan 0.000 0.509 62 K N 2.291 122.679 120.400 -0.019 0.000 2.284 62 K HA 0.460 4.779 4.320 -0.002 0.000 0.287 62 K C -0.257 176.304 176.600 -0.065 0.000 1.081 62 K CA 0.307 56.571 56.287 -0.039 0.000 0.910 62 K CB 0.249 32.712 32.500 -0.061 0.000 1.088 62 K HN 0.931 nan 8.250 nan 0.000 0.478 63 D N 1.667 122.056 120.400 -0.019 0.000 2.350 63 D HA 0.189 4.828 4.640 -0.002 0.000 0.238 63 D C -0.066 176.229 176.300 -0.009 0.000 0.989 63 D CA -0.624 53.367 54.000 -0.014 0.000 0.921 63 D CB 1.234 42.097 40.800 0.104 0.000 1.297 63 D HN 0.271 nan 8.370 nan 0.000 0.490 64 D N -0.324 120.072 120.400 -0.006 0.000 2.221 64 D HA -0.186 4.453 4.640 -0.002 0.000 0.204 64 D C 1.481 177.786 176.300 0.008 0.000 0.982 64 D CA 0.909 54.901 54.000 -0.013 0.000 0.857 64 D CB 0.082 40.881 40.800 -0.003 0.000 0.934 64 D HN 0.509 nan 8.370 nan 0.000 0.475 65 Q N 0.436 120.269 119.800 0.054 0.000 2.291 65 Q HA -0.088 4.251 4.340 -0.002 0.000 0.206 65 Q C -0.039 176.000 176.000 0.065 0.000 0.976 65 Q CA 0.826 56.672 55.803 0.071 0.000 0.875 65 Q CB 0.074 28.878 28.738 0.110 0.000 0.927 65 Q HN 0.269 nan 8.270 nan 0.000 0.450 66 N N -0.936 117.785 118.700 0.036 0.000 2.932 66 N HA 0.157 4.896 4.740 -0.002 0.000 0.242 66 N C -2.614 172.840 175.510 -0.094 0.000 1.351 66 N CA -0.858 52.207 53.050 0.025 0.000 0.785 66 N CB 1.523 40.071 38.487 0.101 0.000 1.501 66 N HN -0.155 nan 8.380 nan 0.000 0.584 67 P HA 0.057 nan 4.420 nan 0.000 0.245 67 P C 0.071 177.204 177.300 -0.278 0.000 1.206 67 P CA 0.754 63.683 63.100 -0.284 0.000 0.781 67 P CB 0.124 31.624 31.700 -0.334 0.000 0.994 68 H N -1.724 117.342 119.070 -0.006 0.000 2.555 68 H HA 0.076 4.631 4.556 -0.001 0.000 0.269 68 H C 1.025 176.340 175.328 -0.023 0.000 0.988 68 H CA 0.064 56.103 56.048 -0.013 0.000 1.178 68 H CB -0.306 29.449 29.762 -0.011 0.000 1.373 68 H HN 0.045 nan 8.280 nan 0.000 0.588 69 S N 0.599 116.324 115.700 0.042 0.000 2.573 69 S HA -0.098 4.371 4.470 -0.002 0.000 0.297 69 S C 1.521 176.108 174.600 -0.023 0.000 1.280 69 S CA -0.043 58.161 58.200 0.007 0.000 1.061 69 S CB 0.564 63.767 63.200 0.005 0.000 0.812 69 S HN 0.393 nan 8.310 nan 0.000 0.500 70 S N 3.648 119.311 115.700 -0.063 0.000 2.442 70 S HA -0.118 4.351 4.470 -0.002 0.000 0.236 70 S C 1.041 175.598 174.600 -0.072 0.000 1.007 70 S CA 1.021 59.170 58.200 -0.084 0.000 0.965 70 S CB -0.847 62.262 63.200 -0.152 0.000 0.773 70 S HN 1.013 nan 8.310 nan 0.000 0.504 71 N N 0.665 119.330 118.700 -0.059 0.000 2.699 71 N HA -0.190 4.549 4.740 -0.002 0.000 0.256 71 N C 0.406 175.918 175.510 0.003 0.000 0.993 71 N CA 0.263 53.305 53.050 -0.014 0.000 0.759 71 N CB -1.740 36.737 38.487 -0.016 0.000 0.906 71 N HN 0.474 nan 8.380 nan 0.000 0.541 72 I N -1.218 119.349 120.570 -0.005 0.000 2.286 72 I HA -0.323 3.846 4.170 -0.002 0.000 0.248 72 I C 2.027 178.212 176.117 0.114 0.000 1.115 72 I CA 1.240 62.564 61.300 0.040 0.000 1.392 72 I CB -0.343 37.671 38.000 0.023 0.000 1.065 72 I HN 0.479 nan 8.210 nan 0.000 0.418 73 c N 0.453 119.164 118.600 0.184 0.000 2.500 73 c HA 0.034 4.603 4.570 -0.002 0.000 0.273 73 c C 1.089 175.234 174.090 0.092 0.000 1.428 73 c CA -0.271 56.163 56.329 0.174 0.000 1.766 73 c CB -1.763 40.917 42.510 0.285 0.000 1.817 73 c HN 0.551 nan 8.230 nan 0.000 0.543 74 N N 0.910 119.643 118.700 0.055 0.000 2.614 74 N HA -0.177 4.562 4.740 -0.002 0.000 0.276 74 N C -0.737 174.757 175.510 -0.027 0.000 1.119 74 N CA 1.066 54.119 53.050 0.005 0.000 0.742 74 N CB -0.804 37.684 38.487 0.003 0.000 0.900 74 N HN 0.690 nan 8.380 nan 0.000 0.549 75 I N -0.616 119.913 120.570 -0.069 0.000 2.842 75 I HA 0.106 4.275 4.170 -0.002 0.000 0.296 75 I C -0.525 175.428 176.117 -0.273 0.000 1.538 75 I CA -0.541 60.657 61.300 -0.171 0.000 0.994 75 I CB 1.987 39.858 38.000 -0.216 0.000 1.372 75 I HN 0.090 nan 8.210 nan 0.000 0.478 76 S N 3.471 118.985 115.700 -0.310 0.000 2.531 76 S HA 0.128 4.597 4.470 -0.002 0.000 0.279 76 S C 1.046 175.302 174.600 -0.573 0.000 1.305 76 S CA -0.495 57.505 58.200 -0.333 0.000 1.058 76 S CB 0.514 63.569 63.200 -0.241 0.000 0.899 76 S HN 0.723 nan 8.310 nan 0.000 0.493 77 c N 3.943 122.209 118.600 -0.557 0.000 2.409 77 c HA -0.076 4.493 4.570 -0.002 0.000 0.284 77 c C 1.982 175.623 174.090 -0.748 0.000 1.354 77 c CA 0.547 56.400 56.329 -0.794 0.000 1.787 77 c CB -1.597 40.263 42.510 -1.083 0.000 1.900 77 c HN 0.878 nan 8.230 nan 0.000 0.520 78 D N 0.700 120.802 120.400 -0.498 0.000 2.178 78 D HA -0.124 4.515 4.640 -0.002 0.000 0.201 78 D C 2.128 178.320 176.300 -0.179 0.000 0.980 78 D CA 0.995 54.838 54.000 -0.261 0.000 0.842 78 D CB -0.219 40.486 40.800 -0.160 0.000 0.948 78 D HN 0.480 nan 8.370 nan 0.000 0.472 79 K N -0.451 119.778 120.400 -0.285 0.000 2.442 79 K HA -0.041 4.278 4.320 -0.002 0.000 0.198 79 K C 0.638 177.240 176.600 0.004 0.000 1.042 79 K CA 0.369 56.548 56.287 -0.180 0.000 0.958 79 K CB 0.081 32.430 32.500 -0.253 0.000 0.766 79 K HN 0.167 nan 8.250 nan 0.000 0.474 80 F N -0.243 119.696 119.950 -0.018 0.000 2.789 80 F HA 0.068 4.594 4.527 -0.002 0.000 0.300 80 F C 1.254 177.113 175.800 0.099 0.000 1.132 80 F CA 0.296 58.332 58.000 0.059 0.000 1.404 80 F CB 0.014 39.067 39.000 0.089 0.000 1.114 80 F HN -0.098 nan 8.300 nan 0.000 0.584 81 L N -0.557 120.803 121.223 0.229 0.000 2.585 81 L HA 0.108 4.447 4.340 -0.002 0.000 0.226 81 L C 0.281 177.224 176.870 0.122 0.000 1.113 81 L CA 0.035 54.986 54.840 0.184 0.000 0.876 81 L CB -0.567 41.594 42.059 0.170 0.000 1.072 81 L HN -0.031 nan 8.230 nan 0.000 0.468 82 D N -2.084 118.378 120.400 0.103 0.000 2.312 82 D HA 0.076 4.715 4.640 -0.002 0.000 0.248 82 D C 0.610 176.955 176.300 0.074 0.000 1.086 82 D CA -0.499 53.544 54.000 0.071 0.000 0.948 82 D CB 0.598 41.425 40.800 0.045 0.000 1.162 82 D HN 0.062 nan 8.370 nan 0.000 0.446 83 D N -0.781 119.651 120.400 0.052 0.000 2.390 83 D HA -0.096 4.543 4.640 -0.002 0.000 0.235 83 D C -0.423 175.899 176.300 0.037 0.000 1.040 83 D CA 0.141 54.167 54.000 0.043 0.000 0.923 83 D CB -0.386 40.433 40.800 0.032 0.000 0.886 83 D HN 0.429 nan 8.370 nan 0.000 0.532 84 D N 0.812 121.238 120.400 0.045 0.000 2.427 84 D HA 0.112 4.751 4.640 -0.002 0.000 0.226 84 D C 0.974 177.307 176.300 0.056 0.000 1.076 84 D CA -0.443 53.579 54.000 0.037 0.000 0.849 84 D CB 1.035 41.852 40.800 0.029 0.000 1.052 84 D HN 0.050 nan 8.370 nan 0.000 0.515 85 L N 2.683 123.934 121.223 0.047 0.000 2.610 85 L HA -0.033 4.306 4.340 -0.002 0.000 0.232 85 L C 2.158 179.054 176.870 0.042 0.000 1.149 85 L CA 0.234 55.113 54.840 0.066 0.000 0.872 85 L CB -0.346 41.744 42.059 0.053 0.000 0.992 85 L HN 0.334 nan 8.230 nan 0.000 0.447 86 T N 0.200 114.766 114.554 0.020 0.000 2.685 86 T HA -0.209 4.140 4.350 -0.002 0.000 0.268 86 T C 1.473 176.170 174.700 -0.005 0.000 1.034 86 T CA 1.935 64.031 62.100 -0.007 0.000 1.149 86 T CB -0.287 68.577 68.868 -0.007 0.000 0.860 86 T HN 0.575 nan 8.240 nan 0.000 0.449 87 D N 1.006 121.434 120.400 0.046 0.000 2.323 87 D HA -0.039 4.600 4.640 -0.002 0.000 0.209 87 D C 1.074 177.472 176.300 0.162 0.000 0.973 87 D CA 0.606 54.661 54.000 0.091 0.000 0.874 87 D CB -0.424 40.438 40.800 0.102 0.000 0.930 87 D HN 0.293 nan 8.370 nan 0.000 0.521 88 D N 0.901 121.367 120.400 0.109 0.000 2.120 88 D HA 0.036 4.675 4.640 -0.002 0.000 0.202 88 D C 2.209 178.299 176.300 -0.350 0.000 0.972 88 D CA 0.563 54.523 54.000 -0.068 0.000 0.837 88 D CB -0.131 40.746 40.800 0.129 0.000 0.989 88 D HN 0.199 nan 8.370 nan 0.000 0.469 89 I N 0.339 120.740 120.570 -0.282 0.000 2.264 89 I HA -0.223 3.946 4.170 -0.002 0.000 0.248 89 I C 2.344 178.221 176.117 -0.400 0.000 1.111 89 I CA 0.624 61.662 61.300 -0.436 0.000 1.382 89 I CB -0.140 37.698 38.000 -0.270 0.000 1.060 89 I HN -0.042 nan 8.210 nan 0.000 0.418 90 V N -0.135 119.635 119.914 -0.240 0.000 2.453 90 V HA -0.294 3.825 4.120 -0.002 0.000 0.247 90 V C 2.468 178.449 176.094 -0.189 0.000 1.048 90 V CA 2.021 64.206 62.300 -0.192 0.000 1.049 90 V CB 0.171 31.940 31.823 -0.091 0.000 0.672 90 V HN 0.688 nan 8.190 nan 0.000 0.457 91 c N -0.991 117.504 118.600 -0.175 0.000 2.450 91 c HA -0.038 4.531 4.570 -0.002 0.000 0.279 91 c C 2.597 176.476 174.090 -0.352 0.000 1.335 91 c CA 1.141 57.371 56.329 -0.165 0.000 1.749 91 c CB -0.807 41.663 42.510 -0.067 0.000 1.963 91 c HN 0.442 nan 8.230 nan 0.000 0.501 92 V N 0.848 120.450 119.914 -0.520 0.000 2.307 92 V HA -0.193 3.926 4.120 -0.002 0.000 0.245 92 V C 2.560 178.440 176.094 -0.356 0.000 1.045 92 V CA 2.121 64.085 62.300 -0.559 0.000 1.024 92 V CB -0.650 30.504 31.823 -1.115 0.000 0.651 92 V HN 0.530 nan 8.190 nan 0.000 0.449 93 K N -0.375 119.775 120.400 -0.416 0.000 2.209 93 K HA -0.144 4.175 4.320 -0.002 0.000 0.204 93 K C 2.156 178.673 176.600 -0.139 0.000 1.048 93 K CA 1.122 57.172 56.287 -0.396 0.000 0.940 93 K CB -0.093 32.038 32.500 -0.614 0.000 0.729 93 K HN 0.361 nan 8.250 nan 0.000 0.451 94 K N 0.164 120.482 120.400 -0.137 0.000 2.314 94 K HA 0.075 4.394 4.320 -0.002 0.000 0.198 94 K C 1.769 178.345 176.600 -0.040 0.000 1.045 94 K CA 0.505 56.775 56.287 -0.030 0.000 0.988 94 K CB 0.268 32.775 32.500 0.012 0.000 0.783 94 K HN 0.129 nan 8.250 nan 0.000 0.484 95 I N 0.808 121.235 120.570 -0.237 0.000 2.480 95 I HA -0.197 3.972 4.170 -0.002 0.000 0.251 95 I C 2.011 178.052 176.117 -0.126 0.000 1.124 95 I CA 0.707 61.709 61.300 -0.498 0.000 1.444 95 I CB -0.111 37.230 38.000 -1.098 0.000 1.098 95 I HN 0.069 nan 8.210 nan 0.000 0.428 96 L N 0.692 121.947 121.223 0.052 0.000 2.079 96 L HA -0.251 4.088 4.340 -0.002 0.000 0.210 96 L C 1.980 178.938 176.870 0.147 0.000 1.081 96 L CA 1.370 56.322 54.840 0.187 0.000 0.752 96 L CB -0.602 41.635 42.059 0.296 0.000 0.896 96 L HN 0.311 nan 8.230 nan 0.000 0.433 97 D N -0.494 119.990 120.400 0.141 0.000 2.269 97 D HA -0.101 4.538 4.640 -0.002 0.000 0.208 97 D C 2.090 178.457 176.300 0.112 0.000 0.963 97 D CA 0.810 54.882 54.000 0.120 0.000 0.864 97 D CB 0.118 40.995 40.800 0.128 0.000 0.936 97 D HN 0.292 nan 8.370 nan 0.000 0.505 98 K N 0.085 120.567 120.400 0.136 0.000 2.141 98 K HA 0.117 4.436 4.320 -0.002 0.000 0.202 98 K C 1.945 178.652 176.600 0.179 0.000 1.045 98 K CA 0.395 56.791 56.287 0.181 0.000 0.971 98 K CB 0.319 33.014 32.500 0.325 0.000 0.795 98 K HN 0.053 nan 8.250 nan 0.000 0.459 99 V N -0.569 119.449 119.914 0.173 0.000 3.484 99 V HA 0.239 4.357 4.120 -0.002 0.000 0.252 99 V C 0.676 176.854 176.094 0.140 0.000 1.282 99 V CA 0.419 62.821 62.300 0.170 0.000 1.104 99 V CB 0.476 32.440 31.823 0.235 0.000 0.868 99 V HN 0.523 nan 8.190 nan 0.000 0.457 100 G N 0.498 109.381 108.800 0.139 0.000 2.707 100 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.686 100 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.686 100 G C 0.123 175.169 174.900 0.243 0.000 1.315 100 G CA -0.123 45.068 45.100 0.153 0.000 0.832 100 G HN 0.147 nan 8.290 nan 0.000 0.573 101 I N 1.021 121.702 120.570 0.185 0.000 2.623 101 I HA -0.130 4.039 4.170 -0.002 0.000 0.261 101 I C 2.207 178.495 176.117 0.285 0.000 1.204 101 I CA 1.950 63.362 61.300 0.188 0.000 1.444 101 I CB -0.314 37.469 38.000 -0.360 0.000 1.094 101 I HN 0.524 nan 8.210 nan 0.000 0.451 102 N N -0.550 118.264 118.700 0.191 0.000 2.585 102 N HA -0.261 4.478 4.740 -0.002 0.000 0.188 102 N C 1.683 177.269 175.510 0.125 0.000 1.102 102 N CA 1.018 54.157 53.050 0.147 0.000 0.920 102 N CB -0.468 38.082 38.487 0.104 0.000 0.963 102 N HN 0.553 nan 8.380 nan 0.000 0.447 103 Y N 0.527 120.825 120.300 -0.003 0.000 2.263 103 Y HA -0.053 4.496 4.550 -0.001 0.000 0.292 103 Y C 0.522 176.210 175.900 -0.352 0.000 1.130 103 Y CA 0.709 58.627 58.100 -0.304 0.000 1.179 103 Y CB 0.099 38.098 38.460 -0.768 0.000 0.998 103 Y HN 0.013 nan 8.280 nan 0.000 0.532 104 W N 2.352 123.676 121.300 0.040 0.000 2.316 104 W HA 0.204 4.863 4.660 -0.002 0.000 0.339 104 W C 0.473 176.982 176.519 -0.017 0.000 1.002 104 W CA -0.689 56.655 57.345 -0.002 0.000 1.465 104 W CB 0.555 30.078 29.460 0.105 0.000 1.300 104 W HN 0.166 nan 8.180 nan 0.000 0.378 105 L N 3.075 124.338 121.223 0.066 0.000 2.129 105 L HA -0.264 4.075 4.340 -0.002 0.000 0.212 105 L C 2.475 179.382 176.870 0.062 0.000 1.087 105 L CA 1.558 56.423 54.840 0.042 0.000 0.757 105 L CB -0.636 41.410 42.059 -0.022 0.000 0.896 105 L HN 0.439 nan 8.230 nan 0.000 0.434 106 A N -1.334 121.540 122.820 0.091 0.000 2.070 106 A HA -0.245 4.074 4.320 -0.002 0.000 0.220 106 A C 2.201 179.795 177.584 0.016 0.000 1.159 106 A CA 1.262 53.320 52.037 0.036 0.000 0.656 106 A CB -0.801 18.248 19.000 0.083 0.000 0.800 106 A HN 0.506 nan 8.150 nan 0.000 0.453 107 H N -0.039 119.020 119.070 -0.018 0.000 2.267 107 H HA -0.138 4.418 4.556 -0.002 0.000 0.297 107 H C 2.105 177.385 175.328 -0.080 0.000 1.080 107 H CA 2.215 58.209 56.048 -0.089 0.000 1.278 107 H CB -0.051 29.642 29.762 -0.116 0.000 1.365 107 H HN 0.519 nan 8.280 nan 0.000 0.489 108 K N -0.025 120.330 120.400 -0.075 0.000 2.167 108 K HA -0.003 4.316 4.320 -0.002 0.000 0.203 108 K C 2.320 178.851 176.600 -0.115 0.000 1.052 108 K CA 0.742 56.954 56.287 -0.124 0.000 0.956 108 K CB 0.019 32.513 32.500 -0.009 0.000 0.735 108 K HN 0.263 nan 8.250 nan 0.000 0.451 109 A N 0.991 123.761 122.820 -0.082 0.000 1.841 109 A HA -0.081 4.237 4.320 -0.002 0.000 0.214 109 A C 1.827 179.340 177.584 -0.120 0.000 1.195 109 A CA 1.276 53.262 52.037 -0.084 0.000 0.611 109 A CB -0.347 18.612 19.000 -0.069 0.000 0.835 109 A HN 0.307 nan 8.150 nan 0.000 0.443 110 L N -1.680 119.441 121.223 -0.169 0.000 2.664 110 L HA 0.134 4.473 4.340 -0.002 0.000 0.233 110 L C 0.073 176.851 176.870 -0.153 0.000 1.113 110 L CA -0.208 54.498 54.840 -0.223 0.000 0.896 110 L CB 0.573 42.321 42.059 -0.519 0.000 1.163 110 L HN 0.359 nan 8.230 nan 0.000 0.497 111 c N -0.674 117.812 118.600 -0.191 0.000 2.814 111 c HA 0.306 4.875 4.570 -0.002 0.000 0.242 111 c C 1.464 175.397 174.090 -0.261 0.000 1.704 111 c CA -0.345 55.861 56.329 -0.205 0.000 1.608 111 c CB -0.648 41.689 42.510 -0.287 0.000 2.939 111 c HN 0.244 nan 8.230 nan 0.000 0.512 112 S N 1.203 116.803 115.700 -0.167 0.000 2.650 112 S HA 0.127 4.596 4.470 -0.002 0.000 0.240 112 S C 0.236 174.805 174.600 -0.051 0.000 1.007 112 S CA -0.226 57.891 58.200 -0.138 0.000 0.984 112 S CB 0.043 63.166 63.200 -0.129 0.000 0.910 112 S HN 0.909 nan 8.310 nan 0.000 0.509 113 E N 0.231 120.428 120.200 -0.006 0.000 2.413 113 E HA 0.495 4.844 4.350 -0.002 0.000 0.277 113 E C -1.208 175.454 176.600 0.102 0.000 0.958 113 E CA -1.137 55.285 56.400 0.037 0.000 0.779 113 E CB 0.760 30.479 29.700 0.033 0.000 1.278 113 E HN -0.108 nan 8.360 nan 0.000 0.456 114 K N 1.267 121.722 120.400 0.092 0.000 3.078 114 K HA -0.224 4.095 4.320 -0.002 0.000 0.261 114 K C 0.789 177.513 176.600 0.206 0.000 0.947 114 K CA 0.615 56.970 56.287 0.114 0.000 0.702 114 K CB -1.529 31.033 32.500 0.102 0.000 1.318 114 K HN 0.571 nan 8.250 nan 0.000 0.473 115 L N 0.525 121.866 121.223 0.196 0.000 2.093 115 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 115 L C 2.121 179.162 176.870 0.285 0.000 1.085 115 L CA 1.694 56.705 54.840 0.285 0.000 0.755 115 L CB -0.408 41.744 42.059 0.155 0.000 0.904 115 L HN 0.408 nan 8.230 nan 0.000 0.435 116 D N -0.727 119.768 120.400 0.160 0.000 2.403 116 D HA -0.211 4.428 4.640 -0.002 0.000 0.227 116 D C 1.718 178.063 176.300 0.076 0.000 0.995 116 D CA 0.771 54.843 54.000 0.120 0.000 0.928 116 D CB -0.263 40.579 40.800 0.070 0.000 0.887 116 D HN 0.436 nan 8.370 nan 0.000 0.529 117 Q N -1.011 118.814 119.800 0.042 0.000 2.331 117 Q HA 0.003 4.342 4.340 -0.002 0.000 0.203 117 Q C 0.811 176.684 176.000 -0.211 0.000 0.944 117 Q CA 0.476 56.187 55.803 -0.154 0.000 0.892 117 Q CB -0.093 28.454 28.738 -0.317 0.000 0.983 117 Q HN 0.470 nan 8.270 nan 0.000 0.482 118 W N 1.006 122.348 121.300 0.069 0.000 3.377 118 W HA 0.183 4.842 4.660 -0.002 0.000 0.277 118 W C 0.276 176.913 176.519 0.197 0.000 1.311 118 W CA -0.262 57.157 57.345 0.123 0.000 1.703 118 W CB 0.053 29.605 29.460 0.154 0.000 1.095 118 W HN 0.005 nan 8.180 nan 0.000 0.715 119 L N -0.100 121.265 121.223 0.238 0.000 2.475 119 L HA 0.304 4.643 4.340 -0.002 0.000 0.253 119 L C 0.156 176.860 176.870 -0.277 0.000 1.198 119 L CA -0.350 54.537 54.840 0.079 0.000 0.814 119 L CB 0.562 42.648 42.059 0.044 0.000 1.134 119 L HN -0.244 nan 8.230 nan 0.000 0.478 120 c N 0.426 118.600 118.600 -0.709 0.000 2.609 120 c HA 0.394 4.963 4.570 -0.002 0.000 0.313 120 c C -0.016 173.825 174.090 -0.415 0.000 1.175 120 c CA -0.989 54.968 56.329 -0.620 0.000 1.434 120 c CB 1.638 43.613 42.510 -0.891 0.000 2.005 120 c HN 0.662 nan 8.230 nan 0.000 0.471 121 E N 0.000 120.055 120.200 -0.241 0.000 2.725 121 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 121 E CA 0.000 56.310 56.400 -0.150 0.000 0.976 121 E CB 0.000 29.636 29.700 -0.107 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440