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 1g4i_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYKQAKKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDK KNc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.758 177.584 0.290 0.000 1.274 1 A CA 0.000 52.142 52.037 0.175 0.000 0.836 1 A CB 0.000 19.080 19.000 0.133 0.000 0.831 2 L N -0.966 120.452 121.223 0.325 0.000 2.093 2 L HA 0.050 4.386 4.340 -0.007 0.000 0.208 2 L C 1.869 178.934 176.870 0.325 0.000 1.085 2 L CA 2.893 57.950 54.840 0.360 0.000 0.755 2 L CB -0.635 41.602 42.059 0.297 0.000 0.904 2 L HN 0.849 nan 8.230 nan 0.000 0.435 3 W N 0.359 121.729 121.300 0.118 0.000 2.358 3 W HA -0.236 4.419 4.660 -0.007 0.000 0.303 3 W C 2.367 178.954 176.519 0.114 0.000 1.208 3 W CA 1.907 59.309 57.345 0.096 0.000 1.274 3 W CB -0.144 29.357 29.460 0.069 0.000 1.138 3 W HN 0.223 nan 8.180 nan 0.000 0.515 4 Q N -0.878 118.989 119.800 0.111 0.000 2.079 4 Q HA -0.156 4.180 4.340 -0.007 0.000 0.200 4 Q C 2.141 178.058 176.000 -0.137 0.000 0.974 4 Q CA 1.842 57.577 55.803 -0.114 0.000 0.840 4 Q CB -1.082 27.542 28.738 -0.189 0.000 0.898 4 Q HN 0.308 nan 8.270 nan 0.000 0.430 5 F N 1.949 121.851 119.950 -0.080 0.000 2.102 5 F HA -0.200 4.323 4.527 -0.006 0.000 0.298 5 F C 1.868 177.584 175.800 -0.141 0.000 1.105 5 F CA 1.515 59.468 58.000 -0.078 0.000 1.239 5 F CB -0.698 38.347 39.000 0.075 0.000 0.991 5 F HN 0.204 nan 8.300 nan 0.000 0.474 6 N N 0.208 118.839 118.700 -0.115 0.000 2.104 6 N HA -0.162 4.574 4.740 -0.007 0.000 0.190 6 N C 2.135 177.520 175.510 -0.208 0.000 1.024 6 N CA 1.447 54.374 53.050 -0.205 0.000 0.853 6 N CB -0.622 37.815 38.487 -0.084 0.000 1.008 6 N HN 0.419 nan 8.380 nan 0.000 0.424 7 G N 1.123 109.770 108.800 -0.256 0.000 2.422 7 G HA2 -0.193 3.762 3.960 -0.007 0.000 0.218 7 G HA3 -0.193 3.762 3.960 -0.007 0.000 0.218 7 G C 1.667 176.491 174.900 -0.126 0.000 1.146 7 G CA 0.473 45.454 45.100 -0.198 0.000 0.769 7 G HN 0.282 nan 8.290 nan 0.000 0.547 8 M N -0.079 119.363 119.600 -0.263 0.000 2.117 8 M HA 0.030 4.506 4.480 -0.007 0.000 0.262 8 M C 2.567 178.770 176.300 -0.162 0.000 1.065 8 M CA 1.195 56.363 55.300 -0.220 0.000 1.114 8 M CB -0.368 32.084 32.600 -0.246 0.000 1.361 8 M HN 0.208 nan 8.290 nan 0.000 0.408 9 I N 0.070 120.500 120.570 -0.234 0.000 2.226 9 I HA -0.307 3.859 4.170 -0.007 0.000 0.245 9 I C 2.317 178.379 176.117 -0.092 0.000 1.100 9 I CA 1.404 62.570 61.300 -0.223 0.000 1.374 9 I CB -0.442 37.361 38.000 -0.328 0.000 1.057 9 I HN 0.257 nan 8.210 nan 0.000 0.413 10 K N -0.108 120.249 120.400 -0.072 0.000 2.148 10 K HA -0.193 4.122 4.320 -0.007 0.000 0.204 10 K C 2.302 178.893 176.600 -0.015 0.000 1.050 10 K CA 1.370 57.641 56.287 -0.026 0.000 0.942 10 K CB -0.435 32.048 32.500 -0.029 0.000 0.724 10 K HN 0.446 nan 8.250 nan 0.000 0.446 11 c N 1.770 120.361 118.600 -0.015 0.000 2.413 11 c HA -0.102 4.464 4.570 -0.007 0.000 0.276 11 c C 2.277 176.365 174.090 -0.003 0.000 1.236 11 c CA 1.070 57.405 56.329 0.009 0.000 1.735 11 c CB -0.377 42.160 42.510 0.046 0.000 2.031 11 c HN 0.322 nan 8.230 nan 0.000 0.474 12 K N 0.361 120.747 120.400 -0.023 0.000 2.243 12 K HA 0.248 4.564 4.320 -0.007 0.000 0.201 12 K C 0.611 177.211 176.600 -0.000 0.000 1.051 12 K CA 0.946 57.221 56.287 -0.020 0.000 0.970 12 K CB -0.081 32.391 32.500 -0.047 0.000 0.755 12 K HN 0.559 nan 8.250 nan 0.000 0.465 13 I N 2.609 123.184 120.570 0.009 0.000 2.782 13 I HA 0.118 4.284 4.170 -0.007 0.000 0.279 13 I C -1.995 174.136 176.117 0.024 0.000 1.247 13 I CA -1.478 59.843 61.300 0.036 0.000 1.062 13 I CB 1.862 39.919 38.000 0.095 0.000 1.421 13 I HN -0.219 nan 8.210 nan 0.000 0.558 14 P HA -0.093 nan 4.420 nan 0.000 0.230 14 P C 1.309 178.607 177.300 -0.003 0.000 1.158 14 P CA 0.976 64.078 63.100 0.003 0.000 0.769 14 P CB 0.152 31.853 31.700 0.001 0.000 0.807 15 S N -1.437 114.258 115.700 -0.008 0.000 2.562 15 S HA 0.036 4.502 4.470 -0.007 0.000 0.221 15 S C 1.039 175.614 174.600 -0.042 0.000 0.975 15 S CA -0.221 57.962 58.200 -0.027 0.000 0.918 15 S CB -0.924 62.253 63.200 -0.038 0.000 0.772 15 S HN 0.229 nan 8.310 nan 0.000 0.531 16 S N 0.794 116.483 115.700 -0.019 0.000 2.616 16 S HA 0.573 5.039 4.470 -0.007 0.000 0.277 16 S C -0.664 173.926 174.600 -0.017 0.000 1.234 16 S CA -0.628 57.554 58.200 -0.029 0.000 1.028 16 S CB 1.379 64.631 63.200 0.086 0.000 0.988 16 S HN 0.139 nan 8.310 nan 0.000 0.522 17 E N 2.129 122.302 120.200 -0.047 0.000 2.103 17 E HA 0.428 4.774 4.350 -0.007 0.000 0.254 17 E C -2.128 174.474 176.600 0.003 0.000 0.940 17 E CA -2.781 53.608 56.400 -0.019 0.000 0.771 17 E CB 1.133 30.815 29.700 -0.030 0.000 1.153 17 E HN 0.370 nan 8.360 nan 0.000 0.428 18 P HA -0.172 nan 4.420 nan 0.000 0.217 18 P C 0.912 178.280 177.300 0.114 0.000 1.148 18 P CA 1.060 64.274 63.100 0.190 0.000 0.828 18 P CB 0.225 31.992 31.700 0.113 0.000 0.783 19 L N -2.036 119.224 121.223 0.061 0.000 2.275 19 L HA -0.097 4.239 4.340 -0.007 0.000 0.215 19 L C 2.222 179.114 176.870 0.035 0.000 1.119 19 L CA 1.019 55.894 54.840 0.058 0.000 0.790 19 L CB -0.564 41.528 42.059 0.055 0.000 0.919 19 L HN -0.011 nan 8.230 nan 0.000 0.443 20 L N -1.396 119.827 121.223 -0.000 0.000 2.298 20 L HA 0.012 4.348 4.340 -0.007 0.000 0.209 20 L C 1.633 178.464 176.870 -0.066 0.000 1.084 20 L CA 0.367 55.193 54.840 -0.024 0.000 0.816 20 L CB -0.153 41.883 42.059 -0.038 0.000 0.967 20 L HN 0.155 nan 8.230 nan 0.000 0.460 21 D N -0.447 119.857 120.400 -0.160 0.000 2.277 21 D HA 0.033 4.669 4.640 -0.007 0.000 0.209 21 D C 1.165 177.220 176.300 -0.408 0.000 0.970 21 D CA 1.082 54.849 54.000 -0.389 0.000 0.874 21 D CB 0.452 40.778 40.800 -0.790 0.000 0.982 21 D HN 0.235 nan 8.370 nan 0.000 0.504 22 F N 0.595 120.553 119.950 0.012 0.000 2.781 22 F HA 0.157 4.682 4.527 -0.003 0.000 0.322 22 F C 1.560 177.362 175.800 0.004 0.000 1.108 22 F CA -0.496 57.466 58.000 -0.062 0.000 1.179 22 F CB -0.096 38.766 39.000 -0.230 0.000 1.072 22 F HN -0.138 nan 8.300 nan 0.000 0.545 23 N N 0.065 118.865 118.700 0.167 0.000 2.409 23 N HA -0.067 4.669 4.740 -0.007 0.000 0.179 23 N C 0.353 175.940 175.510 0.129 0.000 1.032 23 N CA 0.961 54.093 53.050 0.138 0.000 0.898 23 N CB 0.008 38.554 38.487 0.097 0.000 0.971 23 N HN 0.197 nan 8.380 nan 0.000 0.441 24 N N -0.799 117.983 118.700 0.137 0.000 2.595 24 N HA 0.041 4.777 4.740 -0.007 0.000 0.291 24 N C -1.873 173.714 175.510 0.128 0.000 1.706 24 N CA -0.402 52.715 53.050 0.112 0.000 0.867 24 N CB 0.008 38.534 38.487 0.065 0.000 1.414 24 N HN 0.181 nan 8.380 nan 0.000 0.492 25 Y N 0.600 120.914 120.300 0.023 0.000 2.361 25 Y HA 0.554 5.099 4.550 -0.008 0.000 0.332 25 Y C 1.073 176.971 175.900 -0.002 0.000 1.101 25 Y CA 0.888 58.981 58.100 -0.011 0.000 1.137 25 Y CB 0.971 39.406 38.460 -0.040 0.000 1.207 25 Y HN 0.333 nan 8.280 nan 0.000 0.463 26 G N 2.782 111.397 108.800 -0.307 0.000 2.598 26 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.269 26 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.269 26 G C 0.660 175.523 174.900 -0.061 0.000 1.289 26 G CA -0.118 44.877 45.100 -0.174 0.000 0.926 26 G HN 0.947 nan 8.290 nan 0.000 0.567 27 c N -1.301 117.286 118.600 -0.022 0.000 2.563 27 c HA 0.344 4.910 4.570 -0.007 0.000 0.268 27 c C 2.016 175.941 174.090 -0.275 0.000 1.365 27 c CA 1.449 57.690 56.329 -0.147 0.000 1.754 27 c CB -1.160 41.244 42.510 -0.178 0.000 1.932 27 c HN 0.502 nan 8.230 nan 0.000 0.536 28 Y N -1.522 118.819 120.300 0.069 0.000 2.467 28 Y HA 0.239 4.784 4.550 -0.008 0.000 0.259 28 Y C 1.412 177.395 175.900 0.137 0.000 1.084 28 Y CA -0.260 57.900 58.100 0.099 0.000 1.275 28 Y CB -0.143 38.378 38.460 0.102 0.000 1.208 28 Y HN 0.081 nan 8.280 nan 0.000 0.511 29 c N 2.416 121.184 118.600 0.281 0.000 2.383 29 c HA 0.688 5.253 4.570 -0.007 0.000 0.350 29 c C 1.065 175.278 174.090 0.205 0.000 1.173 29 c CA 0.238 56.716 56.329 0.248 0.000 1.645 29 c CB -1.376 41.263 42.510 0.214 0.000 2.221 29 c HN 0.738 nan 8.230 nan 0.000 0.528 30 G N 2.451 111.375 108.800 0.207 0.000 2.315 30 G HA2 -0.002 3.954 3.960 -0.007 0.000 0.296 30 G HA3 -0.002 3.954 3.960 -0.007 0.000 0.296 30 G C 0.048 175.032 174.900 0.139 0.000 1.289 30 G CA -0.725 44.467 45.100 0.153 0.000 0.996 30 G HN 0.440 nan 8.290 nan 0.000 0.487 31 L N 1.256 122.532 121.223 0.087 0.000 2.083 31 L HA 0.161 4.497 4.340 -0.007 0.000 0.209 31 L C 2.341 179.253 176.870 0.070 0.000 1.083 31 L CA 1.550 56.430 54.840 0.066 0.000 0.752 31 L CB -0.816 41.259 42.059 0.027 0.000 0.899 31 L HN 0.769 nan 8.230 nan 0.000 0.433 32 G N -1.016 107.804 108.800 0.033 0.000 2.651 32 G HA2 0.425 4.381 3.960 -0.007 0.000 0.260 32 G HA3 0.425 4.381 3.960 -0.007 0.000 0.260 32 G C -0.037 174.833 174.900 -0.049 0.000 1.216 32 G CA 0.335 45.425 45.100 -0.016 0.000 0.913 32 G HN 0.284 nan 8.290 nan 0.000 0.535 33 G N -0.813 107.878 108.800 -0.182 0.000 3.967 33 G HA2 0.578 4.534 3.960 -0.007 0.000 0.275 33 G HA3 0.578 4.534 3.960 -0.007 0.000 0.275 33 G C -0.506 174.124 174.900 -0.450 0.000 3.717 33 G CA 0.591 45.463 45.100 -0.379 0.000 0.565 33 G HN 1.493 nan 8.290 nan 0.000 0.255 34 S N -0.060 115.177 115.700 -0.772 0.000 2.615 34 S HA 0.985 5.451 4.470 -0.007 0.000 0.269 34 S C 0.406 174.851 174.600 -0.260 0.000 1.161 34 S CA 0.258 58.270 58.200 -0.312 0.000 0.817 34 S CB 1.850 64.985 63.200 -0.108 0.000 1.131 34 S HN 2.454 nan 8.310 nan 0.000 0.467 35 G N 0.568 109.377 108.800 0.015 0.000 2.660 35 G HA2 0.012 3.967 3.960 -0.007 0.000 0.215 35 G HA3 0.012 3.967 3.960 -0.007 0.000 0.215 35 G C -0.365 174.650 174.900 0.192 0.000 1.345 35 G CA -0.365 44.771 45.100 0.060 0.000 0.877 35 G HN 1.478 nan 8.290 nan 0.000 0.549 36 T N 4.258 118.884 114.554 0.120 0.000 2.794 36 T HA 0.540 4.886 4.350 -0.007 0.000 0.296 36 T C -1.744 173.055 174.700 0.164 0.000 0.949 36 T CA -0.084 62.091 62.100 0.124 0.000 1.101 36 T CB 1.351 70.250 68.868 0.052 0.000 0.905 36 T HN 0.622 nan 8.240 nan 0.000 0.516 37 P HA 0.036 nan 4.420 nan 0.000 0.266 37 P C 1.102 178.432 177.300 0.050 0.000 1.195 37 P CA -0.215 62.987 63.100 0.170 0.000 0.768 37 P CB 0.602 32.325 31.700 0.038 0.000 0.838 38 V N -1.293 118.613 119.914 -0.013 0.000 3.235 38 V HA 0.098 4.214 4.120 -0.007 0.000 0.259 38 V C 0.364 176.418 176.094 -0.068 0.000 1.133 38 V CA 1.151 63.357 62.300 -0.157 0.000 1.128 38 V CB -1.042 30.483 31.823 -0.497 0.000 0.757 38 V HN 0.642 nan 8.190 nan 0.000 0.469 39 D N -2.719 117.709 120.400 0.047 0.000 2.792 39 D HA 0.138 4.773 4.640 -0.007 0.000 0.335 39 D C 0.126 176.491 176.300 0.110 0.000 1.353 39 D CA -0.123 53.949 54.000 0.121 0.000 0.839 39 D CB 0.026 40.971 40.800 0.242 0.000 1.396 39 D HN -0.117 nan 8.370 nan 0.000 0.479 40 D N -0.606 119.855 120.400 0.101 0.000 2.144 40 D HA -0.074 4.562 4.640 -0.007 0.000 0.200 40 D C 1.901 178.251 176.300 0.083 0.000 0.978 40 D CA 0.758 54.804 54.000 0.076 0.000 0.833 40 D CB 0.224 41.062 40.800 0.065 0.000 0.961 40 D HN 0.206 nan 8.370 nan 0.000 0.470 41 L N 1.597 122.872 121.223 0.087 0.000 2.046 41 L HA -0.162 4.174 4.340 -0.007 0.000 0.208 41 L C 1.713 178.619 176.870 0.059 0.000 1.077 41 L CA 1.832 56.678 54.840 0.011 0.000 0.747 41 L CB -0.644 41.311 42.059 -0.174 0.000 0.896 41 L HN -0.195 nan 8.230 nan 0.000 0.432 42 D N -0.640 119.868 120.400 0.180 0.000 2.144 42 D HA -0.219 4.417 4.640 -0.007 0.000 0.199 42 D C 2.393 178.755 176.300 0.103 0.000 0.984 42 D CA 1.006 55.134 54.000 0.213 0.000 0.834 42 D CB 0.032 40.969 40.800 0.230 0.000 0.955 42 D HN 0.258 nan 8.370 nan 0.000 0.465 43 R N -0.647 119.880 120.500 0.046 0.000 2.096 43 R HA -0.091 4.245 4.340 -0.007 0.000 0.235 43 R C 2.420 178.723 176.300 0.006 0.000 1.127 43 R CA 1.340 57.422 56.100 -0.029 0.000 0.968 43 R CB -0.364 29.928 30.300 -0.014 0.000 0.861 43 R HN 0.253 nan 8.270 nan 0.000 0.440 44 c N -0.750 117.905 118.600 0.091 0.000 2.413 44 c HA -0.176 4.390 4.570 -0.007 0.000 0.276 44 c C 2.811 177.037 174.090 0.227 0.000 1.248 44 c CA 0.519 56.950 56.329 0.171 0.000 1.742 44 c CB -0.991 41.733 42.510 0.358 0.000 2.017 44 c HN 0.665 nan 8.230 nan 0.000 0.481 45 c N -0.191 118.563 118.600 0.257 0.000 2.440 45 c HA -0.136 4.430 4.570 -0.007 0.000 0.278 45 c C 2.796 176.993 174.090 0.180 0.000 1.295 45 c CA 1.159 57.666 56.329 0.296 0.000 1.738 45 c CB -1.562 41.129 42.510 0.301 0.000 1.987 45 c HN 0.701 nan 8.230 nan 0.000 0.492 46 Q N 0.746 120.505 119.800 -0.069 0.000 2.050 46 Q HA -0.206 4.129 4.340 -0.007 0.000 0.202 46 Q C 2.032 177.946 176.000 -0.145 0.000 0.980 46 Q CA 2.303 57.865 55.803 -0.401 0.000 0.840 46 Q CB -0.237 27.956 28.738 -0.908 0.000 0.898 46 Q HN 0.623 nan 8.270 nan 0.000 0.424 47 T N 0.465 114.972 114.554 -0.079 0.000 2.684 47 T HA -0.219 4.126 4.350 -0.007 0.000 0.267 47 T C 1.589 176.279 174.700 -0.018 0.000 1.036 47 T CA 1.474 63.549 62.100 -0.042 0.000 1.148 47 T CB -0.527 68.325 68.868 -0.027 0.000 0.863 47 T HN 0.473 nan 8.240 nan 0.000 0.436 48 H N 1.170 120.183 119.070 -0.095 0.000 2.321 48 H HA -0.112 4.440 4.556 -0.007 0.000 0.300 48 H C 1.763 176.954 175.328 -0.228 0.000 1.087 48 H CA 1.727 57.657 56.048 -0.198 0.000 1.319 48 H CB -0.126 29.519 29.762 -0.195 0.000 1.379 48 H HN 0.238 nan 8.280 nan 0.000 0.501 49 D N 0.429 120.784 120.400 -0.074 0.000 2.123 49 D HA -0.147 4.489 4.640 -0.007 0.000 0.196 49 D C 1.960 178.243 176.300 -0.028 0.000 0.992 49 D CA 0.887 54.863 54.000 -0.039 0.000 0.833 49 D CB -0.371 40.532 40.800 0.172 0.000 0.954 49 D HN 0.398 nan 8.370 nan 0.000 0.455 50 N N -0.131 118.560 118.700 -0.016 0.000 2.244 50 N HA -0.110 4.626 4.740 -0.007 0.000 0.183 50 N C 1.882 177.405 175.510 0.022 0.000 1.016 50 N CA 0.349 53.405 53.050 0.009 0.000 0.866 50 N CB -0.716 37.770 38.487 -0.003 0.000 0.980 50 N HN 0.230 nan 8.380 nan 0.000 0.430 51 c N 0.527 119.114 118.600 -0.022 0.000 2.429 51 c HA -0.105 4.460 4.570 -0.007 0.000 0.277 51 c C 2.380 176.587 174.090 0.196 0.000 1.262 51 c CA 0.355 56.715 56.329 0.051 0.000 1.733 51 c CB -1.320 41.139 42.510 -0.086 0.000 2.010 51 c HN 0.354 nan 8.230 nan 0.000 0.483 52 Y N 1.478 121.663 120.300 -0.192 0.000 2.224 52 Y HA -0.096 4.450 4.550 -0.006 0.000 0.289 52 Y C 2.457 178.278 175.900 -0.131 0.000 1.146 52 Y CA 1.342 59.319 58.100 -0.206 0.000 1.182 52 Y CB -0.894 37.362 38.460 -0.339 0.000 0.983 52 Y HN 0.438 nan 8.280 nan 0.000 0.524 53 K N -0.392 120.054 120.400 0.078 0.000 2.063 53 K HA -0.212 4.104 4.320 -0.007 0.000 0.208 53 K C 2.035 178.630 176.600 -0.007 0.000 1.048 53 K CA 1.458 57.762 56.287 0.027 0.000 0.928 53 K CB -0.132 32.392 32.500 0.040 0.000 0.713 53 K HN 0.275 nan 8.250 nan 0.000 0.442 54 Q N 0.057 119.875 119.800 0.029 0.000 2.119 54 Q HA -0.064 4.272 4.340 -0.007 0.000 0.201 54 Q C 2.218 178.084 176.000 -0.223 0.000 0.972 54 Q CA 1.369 57.158 55.803 -0.023 0.000 0.847 54 Q CB -0.268 28.546 28.738 0.126 0.000 0.903 54 Q HN 0.331 nan 8.270 nan 0.000 0.433 55 A N 1.568 124.283 122.820 -0.176 0.000 1.940 55 A HA -0.206 4.110 4.320 -0.007 0.000 0.219 55 A C 2.025 179.423 177.584 -0.311 0.000 1.176 55 A CA 1.600 53.397 52.037 -0.400 0.000 0.631 55 A CB -0.353 18.573 19.000 -0.122 0.000 0.814 55 A HN 0.271 nan 8.150 nan 0.000 0.446 56 K N -0.403 119.877 120.400 -0.201 0.000 2.362 56 K HA -0.071 4.245 4.320 -0.007 0.000 0.200 56 K C 1.519 178.033 176.600 -0.143 0.000 1.046 56 K CA 1.270 57.462 56.287 -0.158 0.000 0.952 56 K CB -0.054 32.377 32.500 -0.114 0.000 0.753 56 K HN 0.463 nan 8.250 nan 0.000 0.466 57 K N 0.396 120.700 120.400 -0.161 0.000 2.379 57 K HA 0.129 4.444 4.320 -0.007 0.000 0.194 57 K C 0.232 176.728 176.600 -0.174 0.000 1.031 57 K CA -0.012 56.193 56.287 -0.137 0.000 1.037 57 K CB 0.278 32.714 32.500 -0.107 0.000 0.824 57 K HN 0.034 nan 8.250 nan 0.000 0.516 58 L N 2.162 123.227 121.223 -0.264 0.000 2.455 58 L HA -0.041 4.294 4.340 -0.007 0.000 0.272 58 L C 1.280 178.044 176.870 -0.177 0.000 1.174 58 L CA -0.239 54.435 54.840 -0.277 0.000 0.869 58 L CB 0.535 42.321 42.059 -0.455 0.000 1.130 58 L HN 0.086 nan 8.230 nan 0.000 0.474 59 D N 1.117 121.441 120.400 -0.128 0.000 2.133 59 D HA -0.210 4.426 4.640 -0.007 0.000 0.195 59 D C 2.117 178.368 176.300 -0.081 0.000 0.997 59 D CA 1.819 55.766 54.000 -0.087 0.000 0.840 59 D CB 0.345 41.107 40.800 -0.064 0.000 0.947 59 D HN 0.576 nan 8.370 nan 0.000 0.452 60 S N -1.287 114.361 115.700 -0.086 0.000 2.359 60 S HA -0.186 4.280 4.470 -0.007 0.000 0.224 60 S C 2.317 176.874 174.600 -0.071 0.000 1.035 60 S CA 1.636 59.797 58.200 -0.065 0.000 1.018 60 S CB -0.783 62.385 63.200 -0.054 0.000 0.876 60 S HN 0.508 nan 8.310 nan 0.000 0.448 61 c N 1.376 119.912 118.600 -0.106 0.000 2.446 61 c HA 0.066 4.632 4.570 -0.007 0.000 0.277 61 c C 2.671 176.711 174.090 -0.084 0.000 1.275 61 c CA 0.751 57.018 56.329 -0.103 0.000 1.727 61 c CB -1.147 41.271 42.510 -0.153 0.000 2.010 61 c HN 0.640 nan 8.230 nan 0.000 0.486 62 K N 1.119 121.467 120.400 -0.086 0.000 2.057 62 K HA -0.140 4.176 4.320 -0.007 0.000 0.207 62 K C 1.986 178.558 176.600 -0.047 0.000 1.049 62 K CA 1.783 58.032 56.287 -0.065 0.000 0.931 62 K CB -0.387 32.075 32.500 -0.064 0.000 0.714 62 K HN 0.563 nan 8.250 nan 0.000 0.440 63 V N -0.507 119.381 119.914 -0.044 0.000 2.515 63 V HA -0.134 3.982 4.120 -0.007 0.000 0.250 63 V C 1.670 177.749 176.094 -0.026 0.000 1.058 63 V CA 1.493 63.774 62.300 -0.031 0.000 1.064 63 V CB -0.604 31.201 31.823 -0.029 0.000 0.675 63 V HN 0.201 nan 8.190 nan 0.000 0.461 64 L N 0.419 121.625 121.223 -0.029 0.000 2.599 64 L HA 0.258 4.594 4.340 -0.007 0.000 0.230 64 L C 1.638 178.496 176.870 -0.021 0.000 1.141 64 L CA 0.750 55.578 54.840 -0.021 0.000 0.877 64 L CB 0.330 42.377 42.059 -0.019 0.000 1.009 64 L HN 0.295 nan 8.230 nan 0.000 0.447 65 V N 0.752 120.650 119.914 -0.027 0.000 5.479 65 V HA -0.295 3.821 4.120 -0.007 0.000 0.289 65 V C 0.107 176.186 176.094 -0.025 0.000 0.595 65 V CA 0.657 62.943 62.300 -0.024 0.000 0.649 65 V CB -1.133 30.681 31.823 -0.014 0.000 0.390 65 V HN 0.485 nan 8.190 nan 0.000 0.974 66 D N 1.396 121.773 120.400 -0.040 0.000 2.294 66 D HA 0.322 4.957 4.640 -0.007 0.000 0.250 66 D C -0.063 176.199 176.300 -0.063 0.000 1.058 66 D CA -0.247 53.727 54.000 -0.043 0.000 0.950 66 D CB 1.407 42.183 40.800 -0.040 0.000 1.158 66 D HN 0.613 nan 8.370 nan 0.000 0.453 67 N N 2.119 120.785 118.700 -0.057 0.000 2.446 67 N HA 0.268 5.003 4.740 -0.007 0.000 0.265 67 N C -2.162 173.248 175.510 -0.166 0.000 0.975 67 N CA -2.019 50.985 53.050 -0.078 0.000 0.928 67 N CB 1.953 40.450 38.487 0.016 0.000 1.160 67 N HN -0.002 nan 8.380 nan 0.000 0.495 68 P HA -0.091 nan 4.420 nan 0.000 0.219 68 P C 0.576 177.577 177.300 -0.498 0.000 1.146 68 P CA 1.214 63.944 63.100 -0.617 0.000 0.808 68 P CB 0.045 31.042 31.700 -1.172 0.000 0.779 69 Y N -0.246 119.964 120.300 -0.150 0.000 2.421 69 Y HA -0.072 4.474 4.550 -0.007 0.000 0.292 69 Y C 2.088 178.023 175.900 0.059 0.000 1.136 69 Y CA 1.521 59.646 58.100 0.042 0.000 1.255 69 Y CB -1.575 36.952 38.460 0.111 0.000 0.991 69 Y HN 0.115 nan 8.280 nan 0.000 0.552 70 T N -3.551 111.090 114.554 0.145 0.000 3.085 70 T HA 0.089 4.435 4.350 -0.007 0.000 0.264 70 T C 0.421 175.154 174.700 0.056 0.000 1.019 70 T CA -0.501 61.663 62.100 0.106 0.000 0.910 70 T CB -0.428 68.492 68.868 0.086 0.000 1.059 70 T HN 0.104 nan 8.240 nan 0.000 0.542 71 N N 2.418 121.140 118.700 0.037 0.000 2.412 71 N HA -0.050 4.686 4.740 -0.007 0.000 0.254 71 N C -0.073 175.451 175.510 0.024 0.000 1.232 71 N CA 0.265 53.345 53.050 0.049 0.000 0.880 71 N CB 0.365 38.906 38.487 0.090 0.000 1.076 71 N HN 0.447 nan 8.380 nan 0.000 0.458 72 N N 3.203 121.924 118.700 0.036 0.000 2.451 72 N HA -0.037 4.699 4.740 -0.007 0.000 0.264 72 N C -0.464 175.073 175.510 0.044 0.000 1.167 72 N CA -0.507 52.546 53.050 0.005 0.000 0.898 72 N CB 0.119 38.621 38.487 0.025 0.000 1.176 72 N HN 0.471 nan 8.380 nan 0.000 0.507 73 Y N -0.366 120.000 120.300 0.109 0.000 2.459 73 Y HA 0.223 4.769 4.550 -0.008 0.000 0.349 73 Y C 0.358 176.366 175.900 0.179 0.000 1.266 73 Y CA -0.853 57.317 58.100 0.118 0.000 1.483 73 Y CB 0.193 38.711 38.460 0.098 0.000 1.362 73 Y HN -0.174 nan 8.280 nan 0.000 0.628 74 S N 1.913 117.871 115.700 0.430 0.000 2.537 74 S HA 0.725 5.191 4.470 -0.007 0.000 0.301 74 S C -1.399 173.495 174.600 0.489 0.000 1.092 74 S CA -0.427 57.986 58.200 0.354 0.000 1.048 74 S CB 0.443 63.752 63.200 0.182 0.000 1.053 74 S HN 0.922 nan 8.310 nan 0.000 0.501 75 Y N 0.494 120.932 120.300 0.230 0.000 2.670 75 Y HA 0.799 5.345 4.550 -0.007 0.000 0.334 75 Y C -0.922 175.030 175.900 0.087 0.000 1.185 75 Y CA -0.955 57.241 58.100 0.160 0.000 1.053 75 Y CB 0.794 39.377 38.460 0.204 0.000 1.298 75 Y HN 0.704 nan 8.280 nan 0.000 0.459 76 S N 0.500 116.076 115.700 -0.205 0.000 2.595 76 S HA 0.694 5.159 4.470 -0.007 0.000 0.281 76 S C -1.594 172.985 174.600 -0.034 0.000 1.117 76 S CA -0.717 57.307 58.200 -0.293 0.000 0.873 76 S CB 1.433 64.556 63.200 -0.128 0.000 1.108 76 S HN 1.324 nan 8.310 nan 0.000 0.477 77 c N 1.989 120.554 118.600 -0.059 0.000 2.340 77 c HA 0.860 5.425 4.570 -0.007 0.000 0.323 77 c C -0.525 173.569 174.090 0.005 0.000 1.260 77 c CA 0.074 56.431 56.329 0.046 0.000 1.464 77 c CB 0.219 42.780 42.510 0.086 0.000 2.156 77 c HN 0.900 nan 8.230 nan 0.000 0.476 78 S N 4.178 119.887 115.700 0.014 0.000 2.619 78 S HA 0.392 4.858 4.470 -0.007 0.000 0.280 78 S C -0.138 174.467 174.600 0.008 0.000 1.150 78 S CA -0.349 57.854 58.200 0.005 0.000 0.978 78 S CB 1.216 64.417 63.200 0.001 0.000 1.041 78 S HN 1.004 nan 8.310 nan 0.000 0.485 79 N N 2.746 121.449 118.700 0.005 0.000 2.716 79 N HA -0.235 4.501 4.740 -0.007 0.000 0.250 79 N C -0.277 175.237 175.510 0.006 0.000 1.033 79 N CA 1.273 54.325 53.050 0.005 0.000 0.727 79 N CB -1.774 36.715 38.487 0.003 0.000 0.950 79 N HN 0.883 nan 8.380 nan 0.000 0.541 80 N N -2.006 116.700 118.700 0.010 0.000 2.782 80 N HA -0.230 4.505 4.740 -0.007 0.000 0.251 80 N C -1.291 174.225 175.510 0.009 0.000 1.101 80 N CA 1.373 54.429 53.050 0.010 0.000 0.764 80 N CB -0.738 37.752 38.487 0.005 0.000 1.122 80 N HN 0.710 nan 8.380 nan 0.000 0.561 81 E N 0.280 120.489 120.200 0.015 0.000 2.199 81 E HA 0.512 4.858 4.350 -0.007 0.000 0.269 81 E C -0.358 176.266 176.600 0.039 0.000 0.899 81 E CA -0.725 55.685 56.400 0.016 0.000 0.772 81 E CB 1.860 31.566 29.700 0.010 0.000 1.155 81 E HN 0.148 nan 8.360 nan 0.000 0.408 82 I N 2.077 122.672 120.570 0.041 0.000 2.353 82 I HA 0.211 4.377 4.170 -0.007 0.000 0.293 82 I C -0.184 175.976 176.117 0.073 0.000 0.992 82 I CA -0.156 61.199 61.300 0.092 0.000 1.268 82 I CB 1.462 39.491 38.000 0.048 0.000 1.387 82 I HN 0.359 nan 8.210 nan 0.000 0.478 83 T N 5.059 119.679 114.554 0.110 0.000 2.815 83 T HA 0.257 4.602 4.350 -0.007 0.000 0.289 83 T C -0.370 174.400 174.700 0.117 0.000 1.000 83 T CA -0.347 61.797 62.100 0.073 0.000 0.958 83 T CB 0.698 69.593 68.868 0.044 0.000 0.944 83 T HN 0.516 nan 8.240 nan 0.000 0.442 84 c N 3.044 121.686 118.600 0.071 0.000 2.637 84 c HA 0.388 4.953 4.570 -0.007 0.000 0.418 84 c C 1.538 175.671 174.090 0.072 0.000 1.319 84 c CA -0.348 56.025 56.329 0.074 0.000 1.949 84 c CB -0.119 42.367 42.510 -0.041 0.000 2.639 84 c HN 0.941 nan 8.230 nan 0.000 0.594 85 S N 2.216 117.983 115.700 0.112 0.000 2.549 85 S HA 0.042 4.507 4.470 -0.007 0.000 0.286 85 S C 1.402 176.035 174.600 0.055 0.000 1.314 85 S CA 0.117 58.366 58.200 0.082 0.000 1.062 85 S CB 0.631 63.894 63.200 0.105 0.000 0.865 85 S HN 0.983 nan 8.310 nan 0.000 0.498 86 S N 3.531 119.253 115.700 0.037 0.000 2.442 86 S HA -0.083 4.382 4.470 -0.007 0.000 0.236 86 S C 1.195 175.815 174.600 0.033 0.000 1.007 86 S CA 0.970 59.187 58.200 0.027 0.000 0.965 86 S CB -0.461 62.750 63.200 0.019 0.000 0.773 86 S HN 0.878 nan 8.310 nan 0.000 0.504 87 E N 1.382 121.607 120.200 0.041 0.000 2.347 87 E HA 0.065 4.410 4.350 -0.007 0.000 0.196 87 E C -0.174 176.458 176.600 0.054 0.000 1.008 87 E CA -0.133 56.293 56.400 0.043 0.000 0.852 87 E CB -0.170 29.555 29.700 0.043 0.000 0.783 87 E HN 0.490 nan 8.360 nan 0.000 0.505 88 N N 3.163 121.904 118.700 0.068 0.000 2.412 88 N HA -0.052 4.684 4.740 -0.007 0.000 0.254 88 N C -0.021 175.523 175.510 0.057 0.000 1.232 88 N CA 0.212 53.311 53.050 0.081 0.000 0.880 88 N CB 0.269 38.810 38.487 0.090 0.000 1.076 88 N HN 0.218 nan 8.380 nan 0.000 0.458 89 N N 0.324 119.058 118.700 0.057 0.000 2.317 89 N HA 0.160 4.896 4.740 -0.007 0.000 0.245 89 N C 0.883 176.417 175.510 0.041 0.000 1.294 89 N CA -0.097 52.977 53.050 0.040 0.000 0.924 89 N CB 0.157 38.664 38.487 0.033 0.000 1.186 89 N HN 0.407 nan 8.380 nan 0.000 0.495 90 A N -0.429 122.409 122.820 0.030 0.000 1.940 90 A HA -0.179 4.137 4.320 -0.007 0.000 0.219 90 A C 2.474 180.091 177.584 0.054 0.000 1.176 90 A CA 1.675 53.735 52.037 0.038 0.000 0.631 90 A CB -1.363 17.649 19.000 0.019 0.000 0.814 90 A HN 0.834 nan 8.150 nan 0.000 0.446 91 c N -0.274 118.341 118.600 0.026 0.000 2.462 91 c HA -0.085 4.481 4.570 -0.007 0.000 0.278 91 c C 2.543 176.673 174.090 0.065 0.000 1.253 91 c CA 1.514 57.853 56.329 0.015 0.000 1.713 91 c CB -1.342 41.154 42.510 -0.023 0.000 2.049 91 c HN 0.712 nan 8.230 nan 0.000 0.477 92 E N 0.690 120.934 120.200 0.074 0.000 2.070 92 E HA -0.220 4.126 4.350 -0.007 0.000 0.197 92 E C 2.393 179.019 176.600 0.042 0.000 1.004 92 E CA 1.622 58.093 56.400 0.118 0.000 0.805 92 E CB -0.325 29.469 29.700 0.156 0.000 0.744 92 E HN 0.767 nan 8.360 nan 0.000 0.451 93 A N 0.815 123.656 122.820 0.036 0.000 1.902 93 A HA -0.190 4.125 4.320 -0.007 0.000 0.217 93 A C 1.991 179.548 177.584 -0.045 0.000 1.181 93 A CA 1.141 53.167 52.037 -0.019 0.000 0.623 93 A CB -0.725 18.282 19.000 0.012 0.000 0.818 93 A HN 0.319 nan 8.150 nan 0.000 0.443 94 F N 0.572 120.458 119.950 -0.106 0.000 2.102 94 F HA -0.161 4.362 4.527 -0.007 0.000 0.298 94 F C 1.979 177.688 175.800 -0.152 0.000 1.105 94 F CA 1.881 59.814 58.000 -0.112 0.000 1.239 94 F CB -0.215 38.732 39.000 -0.088 0.000 0.991 94 F HN 0.177 nan 8.300 nan 0.000 0.474 95 I N -1.058 119.564 120.570 0.085 0.000 2.252 95 I HA -0.319 3.847 4.170 -0.007 0.000 0.245 95 I C 2.774 178.703 176.117 -0.312 0.000 1.102 95 I CA 1.100 62.374 61.300 -0.044 0.000 1.385 95 I CB -0.746 37.242 38.000 -0.021 0.000 1.064 95 I HN 0.351 nan 8.210 nan 0.000 0.414 96 c N 1.053 119.272 118.600 -0.635 0.000 2.413 96 c HA -0.205 4.361 4.570 -0.007 0.000 0.276 96 c C 2.773 176.561 174.090 -0.504 0.000 1.248 96 c CA 1.634 57.348 56.329 -1.026 0.000 1.742 96 c CB -1.439 40.498 42.510 -0.954 0.000 2.017 96 c HN 0.553 nan 8.230 nan 0.000 0.481 97 N N -0.365 118.110 118.700 -0.374 0.000 2.188 97 N HA -0.130 4.606 4.740 -0.007 0.000 0.184 97 N C 1.783 177.105 175.510 -0.313 0.000 1.018 97 N CA 1.935 54.791 53.050 -0.323 0.000 0.858 97 N CB -0.262 38.016 38.487 -0.349 0.000 0.989 97 N HN 0.603 nan 8.380 nan 0.000 0.426 98 c N 0.944 119.350 118.600 -0.324 0.000 2.413 98 c HA -0.106 4.460 4.570 -0.007 0.000 0.276 98 c C 2.250 176.249 174.090 -0.152 0.000 1.236 98 c CA 0.541 56.741 56.329 -0.215 0.000 1.735 98 c CB -1.075 41.374 42.510 -0.101 0.000 2.031 98 c HN 0.494 nan 8.230 nan 0.000 0.474 99 D N -0.084 120.187 120.400 -0.214 0.000 2.117 99 D HA -0.104 4.532 4.640 -0.007 0.000 0.198 99 D C 2.308 178.477 176.300 -0.218 0.000 0.982 99 D CA 0.926 54.707 54.000 -0.365 0.000 0.828 99 D CB -0.529 40.114 40.800 -0.261 0.000 0.967 99 D HN 0.490 nan 8.370 nan 0.000 0.464 100 R N 0.768 121.141 120.500 -0.211 0.000 2.081 100 R HA -0.063 4.272 4.340 -0.007 0.000 0.235 100 R C 1.829 178.023 176.300 -0.177 0.000 1.131 100 R CA 1.375 57.371 56.100 -0.173 0.000 0.960 100 R CB -0.144 30.060 30.300 -0.160 0.000 0.856 100 R HN 0.194 nan 8.270 nan 0.000 0.436 101 N N -0.268 118.322 118.700 -0.183 0.000 2.104 101 N HA -0.189 4.547 4.740 -0.007 0.000 0.190 101 N C 1.762 177.148 175.510 -0.206 0.000 1.024 101 N CA 1.123 54.073 53.050 -0.167 0.000 0.853 101 N CB -0.123 38.271 38.487 -0.156 0.000 1.008 101 N HN 0.318 nan 8.380 nan 0.000 0.424 102 A N 1.205 123.864 122.820 -0.268 0.000 1.898 102 A HA 0.027 4.342 4.320 -0.007 0.000 0.216 102 A C 2.334 179.413 177.584 -0.842 0.000 1.181 102 A CA 1.563 53.303 52.037 -0.495 0.000 0.620 102 A CB -0.730 17.921 19.000 -0.582 0.000 0.819 102 A HN 0.349 nan 8.150 nan 0.000 0.442 103 A N 0.019 122.506 122.820 -0.556 0.000 1.902 103 A HA -0.091 4.225 4.320 -0.007 0.000 0.217 103 A C 2.112 179.503 177.584 -0.321 0.000 1.181 103 A CA 1.545 53.265 52.037 -0.529 0.000 0.623 103 A CB -0.625 18.212 19.000 -0.271 0.000 0.818 103 A HN 0.502 nan 8.150 nan 0.000 0.443 104 I N -1.017 119.423 120.570 -0.217 0.000 2.179 104 I HA -0.309 3.857 4.170 -0.007 0.000 0.242 104 I C 2.698 178.763 176.117 -0.087 0.000 1.088 104 I CA 1.269 62.496 61.300 -0.121 0.000 1.357 104 I CB -0.537 37.406 38.000 -0.096 0.000 1.051 104 I HN 0.544 nan 8.210 nan 0.000 0.409 105 c N 1.061 119.594 118.600 -0.111 0.000 2.398 105 c HA -0.236 4.329 4.570 -0.007 0.000 0.276 105 c C 2.864 177.021 174.090 0.112 0.000 1.222 105 c CA 0.821 57.145 56.329 -0.010 0.000 1.746 105 c CB -1.100 41.403 42.510 -0.011 0.000 2.039 105 c HN 0.444 nan 8.230 nan 0.000 0.470 106 F N 2.078 121.941 119.950 -0.146 0.000 2.161 106 F HA -0.086 4.439 4.527 -0.004 0.000 0.300 106 F C 2.869 178.620 175.800 -0.082 0.000 1.089 106 F CA 1.725 59.608 58.000 -0.195 0.000 1.282 106 F CB -1.629 37.056 39.000 -0.526 0.000 1.010 106 F HN 0.443 nan 8.300 nan 0.000 0.485 107 S N -0.935 114.829 115.700 0.106 0.000 2.515 107 S HA -0.071 4.395 4.470 -0.007 0.000 0.231 107 S C 1.479 176.117 174.600 0.064 0.000 0.987 107 S CA 0.588 58.831 58.200 0.072 0.000 0.936 107 S CB -0.157 63.056 63.200 0.022 0.000 0.766 107 S HN 0.126 nan 8.310 nan 0.000 0.528 108 K N 1.444 121.882 120.400 0.062 0.000 2.373 108 K HA 0.355 4.671 4.320 -0.007 0.000 0.202 108 K C 0.299 176.935 176.600 0.059 0.000 1.025 108 K CA 0.093 56.409 56.287 0.048 0.000 1.115 108 K CB 0.897 33.414 32.500 0.029 0.000 0.858 108 K HN 0.546 nan 8.250 nan 0.000 0.525 109 V N -0.971 118.993 119.914 0.082 0.000 3.001 109 V HA 0.664 4.780 4.120 -0.007 0.000 0.314 109 V C -2.749 173.402 176.094 0.096 0.000 1.099 109 V CA -2.553 59.795 62.300 0.081 0.000 0.989 109 V CB 1.642 33.514 31.823 0.083 0.000 1.040 109 V HN -0.150 nan 8.190 nan 0.000 0.434 110 P HA 0.266 nan 4.420 nan 0.000 0.272 110 P C -1.538 175.844 177.300 0.136 0.000 1.223 110 P CA 0.109 63.272 63.100 0.105 0.000 0.784 110 P CB 0.165 31.912 31.700 0.078 0.000 0.923 111 Y N 2.031 122.343 120.300 0.021 0.000 2.353 111 Y HA 0.280 4.823 4.550 -0.013 0.000 0.340 111 Y C -0.076 175.860 175.900 0.061 0.000 0.972 111 Y CA -0.423 57.682 58.100 0.008 0.000 1.157 111 Y CB 0.588 39.011 38.460 -0.062 0.000 1.157 111 Y HN 0.235 nan 8.280 nan 0.000 0.495 112 N N 7.243 125.890 118.700 -0.089 0.000 2.609 112 N HA 0.076 4.812 4.740 -0.007 0.000 0.234 112 N C 0.581 175.926 175.510 -0.275 0.000 1.001 112 N CA -0.328 52.622 53.050 -0.166 0.000 0.926 112 N CB 1.320 39.623 38.487 -0.307 0.000 1.130 112 N HN 0.783 nan 8.380 nan 0.000 0.510 113 K N 1.479 121.827 120.400 -0.088 0.000 2.362 113 K HA -0.120 4.196 4.320 -0.007 0.000 0.200 113 K C 1.085 177.606 176.600 -0.132 0.000 1.046 113 K CA 0.991 57.276 56.287 -0.002 0.000 0.952 113 K CB 0.190 32.776 32.500 0.144 0.000 0.753 113 K HN 0.329 nan 8.250 nan 0.000 0.466 114 E N 1.625 121.683 120.200 -0.237 0.000 2.401 114 E HA -0.217 4.129 4.350 -0.007 0.000 0.199 114 E C 0.655 177.150 176.600 -0.176 0.000 1.023 114 E CA 1.251 57.523 56.400 -0.213 0.000 0.859 114 E CB -0.550 29.016 29.700 -0.224 0.000 0.780 114 E HN 0.723 nan 8.360 nan 0.000 0.523 115 H N 0.075 118.924 119.070 -0.370 0.000 2.551 115 H HA 0.223 4.778 4.556 -0.002 0.000 0.271 115 H C 0.411 175.293 175.328 -0.744 0.000 0.984 115 H CA -0.437 55.238 56.048 -0.622 0.000 1.164 115 H CB 0.532 29.776 29.762 -0.862 0.000 1.437 115 H HN -0.054 nan 8.280 nan 0.000 0.550 116 K N 1.896 122.078 120.400 -0.362 0.000 2.401 116 K HA -0.045 4.270 4.320 -0.007 0.000 0.278 116 K C 0.016 176.558 176.600 -0.096 0.000 1.018 116 K CA -0.096 56.102 56.287 -0.147 0.000 0.981 116 K CB 0.314 32.836 32.500 0.035 0.000 0.933 116 K HN 0.282 nan 8.250 nan 0.000 0.477 117 N N 1.704 120.372 118.700 -0.053 0.000 2.738 117 N HA -0.231 4.504 4.740 -0.007 0.000 0.249 117 N C -0.871 174.605 175.510 -0.057 0.000 1.047 117 N CA 0.519 53.549 53.050 -0.033 0.000 0.707 117 N CB -1.122 37.356 38.487 -0.014 0.000 0.937 117 N HN 0.392 nan 8.380 nan 0.000 0.545 118 L N 1.104 122.272 121.223 -0.091 0.000 2.410 118 L HA 0.198 4.534 4.340 -0.007 0.000 0.273 118 L C 0.751 177.579 176.870 -0.071 0.000 1.152 118 L CA 0.057 54.839 54.840 -0.096 0.000 0.855 118 L CB 0.551 42.518 42.059 -0.154 0.000 1.129 118 L HN 0.104 nan 8.230 nan 0.000 0.463 119 D N 3.995 124.360 120.400 -0.057 0.000 2.450 119 D HA -0.042 4.594 4.640 -0.007 0.000 0.247 119 D C 0.413 176.680 176.300 -0.056 0.000 1.162 119 D CA -0.123 53.848 54.000 -0.047 0.000 0.879 119 D CB 1.011 41.788 40.800 -0.037 0.000 1.163 119 D HN 0.473 nan 8.370 nan 0.000 0.472 120 K N 3.189 123.557 120.400 -0.053 0.000 2.555 120 K HA -0.114 4.202 4.320 -0.007 0.000 0.193 120 K C 1.650 178.217 176.600 -0.056 0.000 1.032 120 K CA 0.282 56.530 56.287 -0.065 0.000 1.004 120 K CB -0.043 32.419 32.500 -0.063 0.000 0.804 120 K HN 0.595 nan 8.250 nan 0.000 0.496 121 K N 0.119 120.492 120.400 -0.044 0.000 2.360 121 K HA -0.059 4.256 4.320 -0.007 0.000 0.201 121 K C 0.801 177.376 176.600 -0.042 0.000 1.046 121 K CA 0.982 57.246 56.287 -0.037 0.000 0.945 121 K CB -0.029 32.454 32.500 -0.029 0.000 0.750 121 K HN -0.009 nan 8.250 nan 0.000 0.464 122 N N 0.478 119.146 118.700 -0.053 0.000 2.449 122 N HA 0.034 4.769 4.740 -0.007 0.000 0.191 122 N C -0.143 175.328 175.510 -0.065 0.000 1.161 122 N CA 0.212 53.226 53.050 -0.059 0.000 0.863 122 N CB 0.018 38.460 38.487 -0.075 0.000 0.980 122 N HN 0.225 nan 8.380 nan 0.000 0.458 123 c N 0.000 118.560 118.600 -0.066 0.000 2.653 123 c HA 0.000 4.566 4.570 -0.007 0.000 0.325 123 c CA 0.000 56.283 56.329 -0.076 0.000 1.963 123 c CB 0.000 42.435 42.510 -0.125 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568