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 2bd1_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYMQAMKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDM MNc 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 0.000 177.140 177.584 -0.740 0.000 1.274 1 A CA 0.000 51.489 52.037 -0.913 0.000 0.836 1 A CB 0.000 18.000 19.000 -1.666 0.000 0.831 2 L N 0.440 121.366 121.223 -0.494 0.000 2.021 2 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 2 L C 2.231 179.164 176.870 0.105 0.000 1.074 2 L CA 3.666 58.529 54.840 0.038 0.000 0.760 2 L CB -1.093 41.150 42.059 0.306 0.000 0.889 2 L HN 1.013 nan 8.230 nan 0.000 0.433 3 W N -0.977 120.417 121.300 0.157 0.000 2.392 3 W HA -0.128 4.532 4.660 0.001 0.000 0.279 3 W C 2.107 178.690 176.519 0.107 0.000 1.225 3 W CA 0.873 58.289 57.345 0.117 0.000 1.233 3 W CB -1.105 28.405 29.460 0.083 0.000 1.122 3 W HN 0.218 nan 8.180 nan 0.000 0.561 4 Q N -0.358 119.357 119.800 -0.142 0.000 2.187 4 Q HA -0.094 4.246 4.340 -0.000 0.000 0.199 4 Q C 2.104 178.082 176.000 -0.036 0.000 0.957 4 Q CA 1.128 56.888 55.803 -0.072 0.000 0.857 4 Q CB -0.531 27.968 28.738 -0.398 0.000 0.929 4 Q HN 0.327 nan 8.270 nan 0.000 0.453 5 F N 2.312 122.186 119.950 -0.126 0.000 2.234 5 F HA -0.161 4.367 4.527 0.002 0.000 0.299 5 F C 1.857 177.643 175.800 -0.023 0.000 1.087 5 F CA 1.145 59.106 58.000 -0.066 0.000 1.340 5 F CB -0.387 38.625 39.000 0.020 0.000 1.031 5 F HN 0.097 nan 8.300 nan 0.000 0.500 6 N N 0.635 119.336 118.700 0.001 0.000 2.166 6 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 6 N C 2.107 177.609 175.510 -0.013 0.000 1.019 6 N CA 1.477 54.501 53.050 -0.043 0.000 0.856 6 N CB -0.619 37.935 38.487 0.112 0.000 0.993 6 N HN 0.434 nan 8.380 nan 0.000 0.426 7 G N 1.016 109.860 108.800 0.073 0.000 2.408 7 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 7 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 7 G C 1.728 176.693 174.900 0.108 0.000 1.150 7 G CA 0.405 45.601 45.100 0.160 0.000 0.776 7 G HN 0.269 nan 8.290 nan 0.000 0.542 8 M N -0.019 119.551 119.600 -0.049 0.000 2.086 8 M HA 0.051 4.531 4.480 -0.000 0.000 0.261 8 M C 2.575 178.826 176.300 -0.081 0.000 1.067 8 M CA 1.220 56.478 55.300 -0.070 0.000 1.116 8 M CB -0.353 32.160 32.600 -0.144 0.000 1.348 8 M HN 0.191 nan 8.290 nan 0.000 0.407 9 I N -0.177 120.273 120.570 -0.200 0.000 2.226 9 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 9 I C 2.411 178.507 176.117 -0.035 0.000 1.100 9 I CA 1.067 62.261 61.300 -0.177 0.000 1.374 9 I CB -0.452 37.375 38.000 -0.288 0.000 1.057 9 I HN 0.186 nan 8.210 nan 0.000 0.413 10 K N 0.618 121.015 120.400 -0.005 0.000 2.211 10 K HA -0.164 4.156 4.320 -0.000 0.000 0.203 10 K C 2.166 178.793 176.600 0.044 0.000 1.050 10 K CA 1.131 57.440 56.287 0.036 0.000 0.945 10 K CB -0.679 31.852 32.500 0.051 0.000 0.732 10 K HN 0.403 nan 8.250 nan 0.000 0.451 11 c N 0.565 119.196 118.600 0.053 0.000 2.446 11 c HA 0.014 4.584 4.570 -0.000 0.000 0.277 11 c C 2.091 176.205 174.090 0.040 0.000 1.275 11 c CA 0.785 57.153 56.329 0.065 0.000 1.727 11 c CB -0.455 42.120 42.510 0.108 0.000 2.010 11 c HN 0.364 nan 8.230 nan 0.000 0.486 12 K N 0.301 120.714 120.400 0.022 0.000 2.186 12 K HA 0.212 4.532 4.320 -0.000 0.000 0.202 12 K C 0.454 177.071 176.600 0.028 0.000 1.052 12 K CA 0.979 57.276 56.287 0.016 0.000 0.965 12 K CB 0.087 32.583 32.500 -0.007 0.000 0.746 12 K HN 0.527 nan 8.250 nan 0.000 0.457 13 I N 1.814 122.407 120.570 0.038 0.000 2.698 13 I HA 0.143 4.313 4.170 -0.000 0.000 0.276 13 I C -2.186 173.957 176.117 0.042 0.000 1.166 13 I CA -1.778 59.553 61.300 0.052 0.000 1.101 13 I CB 1.761 39.821 38.000 0.100 0.000 1.305 13 I HN -0.217 nan 8.210 nan 0.000 0.526 14 P HA -0.194 nan 4.420 nan 0.000 0.217 14 P C 1.433 178.740 177.300 0.011 0.000 1.148 14 P CA 1.342 64.455 63.100 0.022 0.000 0.828 14 P CB 0.160 31.870 31.700 0.018 0.000 0.783 15 S N -2.225 113.476 115.700 0.000 0.000 2.593 15 S HA 0.091 4.561 4.470 -0.000 0.000 0.217 15 S C 0.865 175.437 174.600 -0.046 0.000 0.966 15 S CA -0.260 57.927 58.200 -0.022 0.000 0.914 15 S CB -0.985 62.197 63.200 -0.031 0.000 0.776 15 S HN 0.167 nan 8.310 nan 0.000 0.523 16 S N 0.937 116.622 115.700 -0.024 0.000 2.672 16 S HA 0.531 5.000 4.470 -0.000 0.000 0.276 16 S C -0.416 174.163 174.600 -0.036 0.000 1.207 16 S CA -0.701 57.467 58.200 -0.054 0.000 1.002 16 S CB 0.902 64.136 63.200 0.057 0.000 0.998 16 S HN 0.142 nan 8.310 nan 0.000 0.542 17 E N 1.594 121.744 120.200 -0.084 0.000 2.683 17 E HA 0.308 4.658 4.350 -0.000 0.000 0.224 17 E C -2.079 174.507 176.600 -0.024 0.000 1.046 17 E CA -2.307 54.067 56.400 -0.043 0.000 0.811 17 E CB 1.114 30.775 29.700 -0.065 0.000 1.296 17 E HN 0.383 nan 8.360 nan 0.000 0.421 18 P HA -0.229 nan 4.420 nan 0.000 0.216 18 P C 1.338 178.737 177.300 0.166 0.000 1.167 18 P CA 1.333 64.554 63.100 0.203 0.000 0.933 18 P CB 0.229 31.987 31.700 0.097 0.000 0.793 19 L N -2.569 118.723 121.223 0.115 0.000 2.450 19 L HA -0.129 4.211 4.340 -0.000 0.000 0.224 19 L C 2.202 179.123 176.870 0.085 0.000 1.149 19 L CA 0.672 55.586 54.840 0.123 0.000 0.816 19 L CB -0.518 41.613 42.059 0.120 0.000 0.932 19 L HN 0.078 nan 8.230 nan 0.000 0.449 20 L N -1.087 120.154 121.223 0.031 0.000 2.435 20 L HA 0.095 4.435 4.340 -0.000 0.000 0.195 20 L C 1.898 178.739 176.870 -0.048 0.000 1.072 20 L CA 1.340 56.180 54.840 0.000 0.000 0.833 20 L CB -0.294 41.751 42.059 -0.023 0.000 1.081 20 L HN -0.005 nan 8.230 nan 0.000 0.485 21 D N -0.059 120.226 120.400 -0.193 0.000 2.117 21 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 21 D C 1.123 177.170 176.300 -0.422 0.000 0.987 21 D CA 1.634 55.377 54.000 -0.428 0.000 0.829 21 D CB -0.083 40.160 40.800 -0.929 0.000 0.961 21 D HN 0.333 nan 8.370 nan 0.000 0.460 22 F N 0.200 120.151 119.950 0.001 0.000 2.819 22 F HA 0.264 4.790 4.527 -0.001 0.000 0.294 22 F C 0.402 176.217 175.800 0.025 0.000 1.166 22 F CA -0.714 57.232 58.000 -0.091 0.000 1.374 22 F CB -0.334 38.483 39.000 -0.305 0.000 0.956 22 F HN -0.266 nan 8.300 nan 0.000 0.509 23 N N 0.494 119.302 118.700 0.180 0.000 2.258 23 N HA 0.301 5.041 4.740 -0.000 0.000 0.299 23 N C -0.480 175.128 175.510 0.163 0.000 1.047 23 N CA -0.598 52.558 53.050 0.177 0.000 0.814 23 N CB 0.771 39.346 38.487 0.146 0.000 1.413 23 N HN 0.224 nan 8.380 nan 0.000 0.478 24 N N 0.821 119.612 118.700 0.152 0.000 2.756 24 N HA -0.279 4.461 4.740 -0.000 0.000 0.248 24 N C -1.794 173.798 175.510 0.136 0.000 1.062 24 N CA 0.389 53.507 53.050 0.112 0.000 0.696 24 N CB -1.076 37.456 38.487 0.075 0.000 0.946 24 N HN 0.454 nan 8.380 nan 0.000 0.548 25 Y N 0.674 120.993 120.300 0.032 0.000 2.361 25 Y HA 0.533 5.082 4.550 -0.001 0.000 0.337 25 Y C 0.859 176.768 175.900 0.015 0.000 0.965 25 Y CA 0.811 58.912 58.100 0.001 0.000 1.091 25 Y CB 1.096 39.538 38.460 -0.029 0.000 1.182 25 Y HN 0.288 nan 8.280 nan 0.000 0.450 26 G N 2.895 111.629 108.800 -0.109 0.000 2.564 26 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.273 26 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.273 26 G C 0.644 175.549 174.900 0.009 0.000 1.242 26 G CA 0.100 45.180 45.100 -0.034 0.000 0.951 26 G HN 0.887 nan 8.290 nan 0.000 0.564 27 c N -1.215 117.413 118.600 0.045 0.000 2.780 27 c HA 0.469 5.039 4.570 -0.000 0.000 0.267 27 c C 1.882 175.822 174.090 -0.250 0.000 1.266 27 c CA 1.188 57.457 56.329 -0.100 0.000 1.709 27 c CB -0.994 41.437 42.510 -0.132 0.000 1.975 27 c HN 0.499 nan 8.230 nan 0.000 0.582 28 Y N -1.381 118.974 120.300 0.092 0.000 2.512 28 Y HA 0.235 4.784 4.550 -0.001 0.000 0.268 28 Y C 1.465 177.451 175.900 0.144 0.000 1.102 28 Y CA -0.289 57.875 58.100 0.108 0.000 1.261 28 Y CB -0.214 38.306 38.460 0.101 0.000 1.250 28 Y HN 0.056 nan 8.280 nan 0.000 0.506 29 c N 2.671 121.456 118.600 0.308 0.000 2.595 29 c HA 0.635 5.205 4.570 -0.000 0.000 0.374 29 c C 1.063 175.291 174.090 0.230 0.000 1.250 29 c CA 0.328 56.818 56.329 0.268 0.000 1.595 29 c CB -1.701 40.949 42.510 0.233 0.000 2.257 29 c HN 0.693 nan 8.230 nan 0.000 0.568 30 G N 2.602 111.539 108.800 0.228 0.000 2.369 30 G HA2 0.215 4.175 3.960 -0.000 0.000 0.307 30 G HA3 0.215 4.175 3.960 -0.000 0.000 0.307 30 G C -1.217 173.789 174.900 0.175 0.000 1.327 30 G CA -1.136 44.078 45.100 0.190 0.000 0.963 30 G HN 0.510 nan 8.290 nan 0.000 0.590 31 L N 1.743 123.050 121.223 0.140 0.000 2.584 31 L HA 0.446 4.786 4.340 -0.000 0.000 0.272 31 L C 1.474 178.399 176.870 0.091 0.000 1.195 31 L CA 2.652 57.562 54.840 0.117 0.000 0.920 31 L CB -0.078 42.018 42.059 0.063 0.000 1.173 31 L HN 2.538 nan 8.230 nan 0.000 0.489 32 G N 2.648 111.515 108.800 0.112 0.000 2.642 32 G HA2 0.339 4.299 3.960 -0.000 0.000 0.231 32 G HA3 0.339 4.299 3.960 -0.000 0.000 0.231 32 G C -0.072 174.851 174.900 0.039 0.000 1.338 32 G CA -0.389 44.756 45.100 0.074 0.000 0.883 32 G HN 1.741 nan 8.290 nan 0.000 0.570 33 G N -2.481 106.282 108.800 -0.063 0.000 2.326 33 G HA2 0.659 4.619 3.960 -0.000 0.000 0.478 33 G HA3 0.659 4.619 3.960 -0.000 0.000 0.478 33 G C -0.394 174.243 174.900 -0.439 0.000 1.551 33 G CA 0.958 45.867 45.100 -0.318 0.000 0.946 33 G HN 2.986 nan 8.290 nan 0.000 0.671 34 S N -0.367 114.884 115.700 -0.748 0.000 2.643 34 S HA 1.063 5.533 4.470 -0.000 0.000 0.266 34 S C 0.554 174.968 174.600 -0.310 0.000 1.130 34 S CA 0.530 58.508 58.200 -0.370 0.000 0.817 34 S CB 1.218 64.353 63.200 -0.108 0.000 1.107 34 S HN 3.181 nan 8.310 nan 0.000 0.471 35 G N 0.341 109.153 108.800 0.020 0.000 2.545 35 G HA2 0.101 4.061 3.960 -0.000 0.000 0.216 35 G HA3 0.101 4.061 3.960 -0.000 0.000 0.216 35 G C -0.473 174.556 174.900 0.215 0.000 1.314 35 G CA -0.287 44.851 45.100 0.064 0.000 0.906 35 G HN 1.572 nan 8.290 nan 0.000 0.563 36 T N 3.665 118.306 114.554 0.144 0.000 2.744 36 T HA 0.592 4.942 4.350 -0.000 0.000 0.291 36 T C -2.256 172.554 174.700 0.183 0.000 0.957 36 T CA -0.430 61.760 62.100 0.149 0.000 1.002 36 T CB 1.583 70.490 68.868 0.065 0.000 0.919 36 T HN 0.483 nan 8.240 nan 0.000 0.468 37 P HA 0.025 nan 4.420 nan 0.000 0.265 37 P C 1.149 178.487 177.300 0.063 0.000 1.193 37 P CA -0.298 62.912 63.100 0.184 0.000 0.765 37 P CB 0.491 32.227 31.700 0.061 0.000 0.823 38 V N -0.646 119.266 119.914 -0.003 0.000 2.951 38 V HA 0.068 4.188 4.120 -0.000 0.000 0.255 38 V C 0.384 176.423 176.094 -0.092 0.000 1.088 38 V CA 1.383 63.583 62.300 -0.168 0.000 1.109 38 V CB -1.016 30.497 31.823 -0.517 0.000 0.724 38 V HN 0.611 nan 8.190 nan 0.000 0.471 39 D N -2.816 117.612 120.400 0.048 0.000 2.779 39 D HA 0.157 4.797 4.640 -0.000 0.000 0.331 39 D C 0.163 176.539 176.300 0.127 0.000 1.331 39 D CA -0.156 53.926 54.000 0.138 0.000 0.866 39 D CB 0.146 41.118 40.800 0.287 0.000 1.409 39 D HN -0.123 nan 8.370 nan 0.000 0.486 40 D N -0.491 119.978 120.400 0.115 0.000 2.123 40 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 40 D C 1.871 178.230 176.300 0.098 0.000 0.992 40 D CA 0.978 55.031 54.000 0.088 0.000 0.833 40 D CB 0.040 40.886 40.800 0.077 0.000 0.954 40 D HN 0.253 nan 8.370 nan 0.000 0.455 41 L N 1.332 122.619 121.223 0.107 0.000 2.046 41 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 41 L C 1.683 178.600 176.870 0.079 0.000 1.077 41 L CA 1.811 56.677 54.840 0.044 0.000 0.747 41 L CB -0.656 41.310 42.059 -0.155 0.000 0.896 41 L HN -0.185 nan 8.230 nan 0.000 0.432 42 D N -0.614 119.885 120.400 0.165 0.000 2.144 42 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 42 D C 2.313 178.683 176.300 0.116 0.000 0.984 42 D CA 1.035 55.165 54.000 0.216 0.000 0.834 42 D CB 0.048 40.999 40.800 0.252 0.000 0.955 42 D HN 0.302 nan 8.370 nan 0.000 0.465 43 R N -0.646 119.889 120.500 0.059 0.000 2.115 43 R HA -0.053 4.286 4.340 -0.000 0.000 0.230 43 R C 2.496 178.788 176.300 -0.013 0.000 1.111 43 R CA 0.933 57.015 56.100 -0.030 0.000 0.976 43 R CB -0.357 29.934 30.300 -0.014 0.000 0.870 43 R HN 0.295 nan 8.270 nan 0.000 0.445 44 c N -0.455 118.194 118.600 0.081 0.000 2.429 44 c HA -0.134 4.436 4.570 -0.000 0.000 0.277 44 c C 2.836 177.014 174.090 0.147 0.000 1.262 44 c CA 0.301 56.700 56.329 0.116 0.000 1.733 44 c CB -0.753 41.935 42.510 0.297 0.000 2.010 44 c HN 0.618 nan 8.230 nan 0.000 0.483 45 c N -0.092 118.655 118.600 0.245 0.000 2.435 45 c HA -0.132 4.438 4.570 -0.000 0.000 0.279 45 c C 2.761 176.932 174.090 0.135 0.000 1.321 45 c CA 1.054 57.542 56.329 0.265 0.000 1.752 45 c CB -1.587 41.113 42.510 0.317 0.000 1.959 45 c HN 0.699 nan 8.230 nan 0.000 0.500 46 Q N 0.820 120.569 119.800 -0.084 0.000 2.050 46 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 46 Q C 2.030 177.919 176.000 -0.185 0.000 0.980 46 Q CA 2.202 57.750 55.803 -0.425 0.000 0.840 46 Q CB -0.222 27.944 28.738 -0.953 0.000 0.898 46 Q HN 0.612 nan 8.270 nan 0.000 0.424 47 T N 0.394 114.873 114.554 -0.125 0.000 2.746 47 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 47 T C 1.588 176.246 174.700 -0.070 0.000 1.039 47 T CA 1.407 63.453 62.100 -0.089 0.000 1.142 47 T CB -0.485 68.336 68.868 -0.079 0.000 0.866 47 T HN 0.467 nan 8.240 nan 0.000 0.444 48 H N 1.032 119.998 119.070 -0.173 0.000 2.353 48 H HA -0.110 4.446 4.556 0.000 0.000 0.300 48 H C 1.716 176.876 175.328 -0.280 0.000 1.090 48 H CA 1.592 57.469 56.048 -0.285 0.000 1.327 48 H CB -0.020 29.534 29.762 -0.348 0.000 1.383 48 H HN 0.238 nan 8.280 nan 0.000 0.508 49 D N 0.377 120.696 120.400 -0.136 0.000 2.104 49 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 49 D C 1.985 178.259 176.300 -0.042 0.000 0.994 49 D CA 0.782 54.733 54.000 -0.081 0.000 0.830 49 D CB -0.375 40.502 40.800 0.129 0.000 0.959 49 D HN 0.411 nan 8.370 nan 0.000 0.452 50 N N 0.054 118.736 118.700 -0.028 0.000 2.166 50 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 50 N C 1.950 177.470 175.510 0.017 0.000 1.019 50 N CA 0.438 53.490 53.050 0.003 0.000 0.856 50 N CB -0.687 37.792 38.487 -0.013 0.000 0.993 50 N HN 0.233 nan 8.380 nan 0.000 0.426 51 c N 0.522 119.105 118.600 -0.029 0.000 2.429 51 c HA -0.104 4.465 4.570 -0.000 0.000 0.277 51 c C 2.479 176.674 174.090 0.176 0.000 1.262 51 c CA 0.314 56.667 56.329 0.041 0.000 1.733 51 c CB -1.343 41.106 42.510 -0.100 0.000 2.010 51 c HN 0.350 nan 8.230 nan 0.000 0.483 52 Y N 0.607 120.776 120.300 -0.219 0.000 2.224 52 Y HA -0.096 4.454 4.550 -0.001 0.000 0.289 52 Y C 2.595 178.429 175.900 -0.111 0.000 1.146 52 Y CA 1.215 59.177 58.100 -0.230 0.000 1.182 52 Y CB -0.796 37.441 38.460 -0.373 0.000 0.983 52 Y HN 0.307 nan 8.280 nan 0.000 0.524 53 M N -0.480 119.179 119.600 0.098 0.000 2.080 53 M HA -0.289 4.190 4.480 -0.000 0.000 0.260 53 M C 2.020 178.322 176.300 0.004 0.000 1.068 53 M CA 1.717 57.047 55.300 0.051 0.000 1.109 53 M CB -1.030 31.602 32.600 0.054 0.000 1.342 53 M HN 0.335 nan 8.290 nan 0.000 0.405 54 Q N -0.174 119.641 119.800 0.025 0.000 2.124 54 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 54 Q C 2.228 178.082 176.000 -0.245 0.000 0.977 54 Q CA 1.614 57.390 55.803 -0.045 0.000 0.850 54 Q CB -0.273 28.526 28.738 0.103 0.000 0.901 54 Q HN 0.577 nan 8.270 nan 0.000 0.429 55 A N 0.916 123.624 122.820 -0.186 0.000 1.902 55 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 55 A C 2.018 179.442 177.584 -0.266 0.000 1.181 55 A CA 1.397 53.227 52.037 -0.345 0.000 0.623 55 A CB -0.492 18.427 19.000 -0.136 0.000 0.818 55 A HN 0.309 nan 8.150 nan 0.000 0.443 56 M N -1.052 118.446 119.600 -0.170 0.000 2.460 56 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 56 M C 1.411 177.644 176.300 -0.111 0.000 1.071 56 M CA 0.990 56.218 55.300 -0.120 0.000 1.096 56 M CB -0.081 32.484 32.600 -0.060 0.000 1.408 56 M HN 0.122 nan 8.290 nan 0.000 0.463 57 K N 0.350 120.669 120.400 -0.137 0.000 2.352 57 K HA 0.299 4.619 4.320 -0.000 0.000 0.194 57 K C 0.477 176.980 176.600 -0.162 0.000 1.038 57 K CA 0.054 56.269 56.287 -0.120 0.000 1.023 57 K CB 0.141 32.584 32.500 -0.095 0.000 0.840 57 K HN 0.332 nan 8.250 nan 0.000 0.519 58 L N 2.248 123.320 121.223 -0.253 0.000 2.578 58 L HA -0.130 4.210 4.340 -0.000 0.000 0.279 58 L C 1.416 178.178 176.870 -0.180 0.000 1.227 58 L CA 0.154 54.820 54.840 -0.290 0.000 0.900 58 L CB 0.404 42.192 42.059 -0.453 0.000 1.144 58 L HN 0.132 nan 8.230 nan 0.000 0.496 59 D N 0.347 120.662 120.400 -0.142 0.000 2.178 59 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 59 D C 1.963 178.212 176.300 -0.085 0.000 0.980 59 D CA 1.518 55.461 54.000 -0.094 0.000 0.842 59 D CB 0.378 41.135 40.800 -0.073 0.000 0.948 59 D HN 0.651 nan 8.370 nan 0.000 0.472 60 S N -1.360 114.281 115.700 -0.099 0.000 2.481 60 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 60 S C 0.887 175.444 174.600 -0.072 0.000 0.996 60 S CA -0.107 58.048 58.200 -0.074 0.000 0.942 60 S CB -0.540 62.620 63.200 -0.067 0.000 0.768 60 S HN 0.207 nan 8.310 nan 0.000 0.520 61 c N 3.056 121.596 118.600 -0.099 0.000 2.307 61 c HA 0.505 5.075 4.570 -0.000 0.000 0.340 61 c C 0.620 174.670 174.090 -0.066 0.000 1.275 61 c CA -1.167 55.110 56.329 -0.087 0.000 1.811 61 c CB 0.195 42.630 42.510 -0.124 0.000 2.372 61 c HN 0.462 nan 8.230 nan 0.000 0.531 62 K N 2.071 122.444 120.400 -0.044 0.000 2.295 62 K HA 0.364 4.683 4.320 -0.000 0.000 0.270 62 K C 0.219 176.801 176.600 -0.030 0.000 1.011 62 K CA -0.401 55.867 56.287 -0.032 0.000 0.953 62 K CB 0.590 33.080 32.500 -0.018 0.000 0.956 62 K HN 0.474 nan 8.250 nan 0.000 0.477 63 V N 3.131 123.031 119.914 -0.024 0.000 3.803 63 V HA -0.203 3.917 4.120 -0.000 0.000 0.300 63 V C 1.940 178.030 176.094 -0.006 0.000 1.111 63 V CA 0.038 62.327 62.300 -0.017 0.000 1.189 63 V CB -0.016 31.799 31.823 -0.012 0.000 1.118 63 V HN 0.744 nan 8.190 nan 0.000 0.486 64 L N 1.724 122.950 121.223 0.005 0.000 2.433 64 L HA -0.244 4.096 4.340 -0.000 0.000 0.218 64 L C 2.038 178.922 176.870 0.024 0.000 1.091 64 L CA 1.852 56.703 54.840 0.019 0.000 0.801 64 L CB -1.120 40.955 42.059 0.026 0.000 0.886 64 L HN 0.638 nan 8.230 nan 0.000 0.444 65 V N -0.685 119.237 119.914 0.014 0.000 2.295 65 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 65 V C 1.497 177.597 176.094 0.010 0.000 1.049 65 V CA 2.070 64.381 62.300 0.018 0.000 1.024 65 V CB -0.480 31.351 31.823 0.013 0.000 0.648 65 V HN 0.385 nan 8.190 nan 0.000 0.447 66 D N 0.559 120.952 120.400 -0.012 0.000 2.395 66 D HA 0.078 4.718 4.640 -0.000 0.000 0.226 66 D C 0.580 176.838 176.300 -0.070 0.000 1.146 66 D CA -0.126 53.855 54.000 -0.032 0.000 0.830 66 D CB -0.526 40.251 40.800 -0.039 0.000 0.958 66 D HN 0.671 nan 8.370 nan 0.000 0.501 67 N N 0.944 119.613 118.700 -0.052 0.000 2.374 67 N HA -0.021 4.719 4.740 -0.000 0.000 0.241 67 N C -1.987 173.400 175.510 -0.206 0.000 1.262 67 N CA -0.745 52.251 53.050 -0.089 0.000 0.880 67 N CB 1.413 39.918 38.487 0.031 0.000 1.105 67 N HN -0.214 nan 8.380 nan 0.000 0.438 68 P HA -0.107 nan 4.420 nan 0.000 0.219 68 P C 0.637 177.521 177.300 -0.694 0.000 1.146 68 P CA 1.316 63.919 63.100 -0.827 0.000 0.808 68 P CB -0.094 30.530 31.700 -1.792 0.000 0.779 69 Y N -0.589 119.575 120.300 -0.225 0.000 2.263 69 Y HA -0.070 4.480 4.550 -0.001 0.000 0.292 69 Y C 2.249 178.034 175.900 -0.192 0.000 1.130 69 Y CA 1.712 59.754 58.100 -0.097 0.000 1.179 69 Y CB -1.371 37.113 38.460 0.041 0.000 0.998 69 Y HN 0.081 nan 8.280 nan 0.000 0.532 70 T N -3.936 110.620 114.554 0.003 0.000 3.040 70 T HA 0.137 4.487 4.350 -0.000 0.000 0.266 70 T C 0.359 175.036 174.700 -0.039 0.000 1.005 70 T CA -0.338 61.787 62.100 0.040 0.000 0.906 70 T CB -0.318 68.702 68.868 0.254 0.000 1.082 70 T HN -0.043 nan 8.240 nan 0.000 0.531 71 N N 2.986 121.610 118.700 -0.126 0.000 2.402 71 N HA 0.194 4.934 4.740 -0.000 0.000 0.252 71 N C -1.054 174.355 175.510 -0.169 0.000 1.118 71 N CA -0.171 52.827 53.050 -0.086 0.000 0.945 71 N CB -0.079 38.367 38.487 -0.069 0.000 1.147 71 N HN 0.406 nan 8.380 nan 0.000 0.495 72 N N 2.496 121.133 118.700 -0.105 0.000 2.520 72 N HA 0.191 4.931 4.740 -0.000 0.000 0.273 72 N C -0.722 174.731 175.510 -0.095 0.000 1.155 72 N CA -0.015 52.920 53.050 -0.190 0.000 0.967 72 N CB 0.491 38.993 38.487 0.024 0.000 1.092 72 N HN 0.505 nan 8.380 nan 0.000 0.457 73 Y N -1.444 118.876 120.300 0.034 0.000 2.693 73 Y HA 0.729 5.280 4.550 0.000 0.000 0.331 73 Y C -0.245 175.731 175.900 0.128 0.000 1.092 73 Y CA -1.744 56.390 58.100 0.057 0.000 1.131 73 Y CB 0.558 39.032 38.460 0.023 0.000 1.318 73 Y HN 0.304 nan 8.280 nan 0.000 0.510 74 S N 0.843 116.810 115.700 0.444 0.000 2.451 74 S HA 0.737 5.207 4.470 -0.000 0.000 0.301 74 S C -1.507 173.348 174.600 0.425 0.000 1.116 74 S CA -0.362 58.034 58.200 0.327 0.000 1.093 74 S CB -0.069 63.227 63.200 0.159 0.000 1.017 74 S HN 0.846 nan 8.310 nan 0.000 0.482 75 Y N 1.001 121.423 120.300 0.205 0.000 2.656 75 Y HA 0.763 5.312 4.550 -0.002 0.000 0.334 75 Y C -0.965 174.996 175.900 0.102 0.000 1.179 75 Y CA -1.050 57.138 58.100 0.147 0.000 1.050 75 Y CB 0.716 39.304 38.460 0.214 0.000 1.308 75 Y HN 0.595 nan 8.280 nan 0.000 0.456 76 S N 0.715 116.388 115.700 -0.046 0.000 2.569 76 S HA 0.685 5.155 4.470 -0.000 0.000 0.280 76 S C -1.603 173.016 174.600 0.031 0.000 1.111 76 S CA -0.713 57.395 58.200 -0.153 0.000 0.887 76 S CB 1.467 64.627 63.200 -0.066 0.000 1.095 76 S HN 1.374 nan 8.310 nan 0.000 0.476 77 c N 3.144 121.742 118.600 -0.002 0.000 2.322 77 c HA 0.869 5.439 4.570 -0.000 0.000 0.324 77 c C -0.366 173.742 174.090 0.031 0.000 1.249 77 c CA -0.005 56.368 56.329 0.073 0.000 1.453 77 c CB -0.146 42.435 42.510 0.117 0.000 2.145 77 c HN 1.086 nan 8.230 nan 0.000 0.466 78 S N 5.223 120.942 115.700 0.033 0.000 2.672 78 S HA 0.509 4.979 4.470 -0.000 0.000 0.291 78 S C -0.360 174.252 174.600 0.020 0.000 1.145 78 S CA -0.487 57.725 58.200 0.019 0.000 1.013 78 S CB 0.851 64.058 63.200 0.011 0.000 1.017 78 S HN 0.912 nan 8.310 nan 0.000 0.487 79 N N 2.414 121.125 118.700 0.018 0.000 2.738 79 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 79 N C -0.488 175.034 175.510 0.019 0.000 1.047 79 N CA 1.174 54.234 53.050 0.016 0.000 0.707 79 N CB -1.801 36.693 38.487 0.011 0.000 0.937 79 N HN 1.024 nan 8.380 nan 0.000 0.545 80 N N -1.067 117.649 118.700 0.026 0.000 2.725 80 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 80 N C -0.439 175.088 175.510 0.028 0.000 1.103 80 N CA 1.522 54.589 53.050 0.029 0.000 0.707 80 N CB -0.628 37.872 38.487 0.022 0.000 1.043 80 N HN 0.757 nan 8.380 nan 0.000 0.553 81 E N 0.131 120.350 120.200 0.033 0.000 2.248 81 E HA 0.556 4.906 4.350 -0.000 0.000 0.267 81 E C -0.762 175.869 176.600 0.052 0.000 0.877 81 E CA -0.760 55.657 56.400 0.029 0.000 0.759 81 E CB 1.279 30.990 29.700 0.019 0.000 1.182 81 E HN 0.175 nan 8.360 nan 0.000 0.418 82 I N 2.657 123.258 120.570 0.052 0.000 2.392 82 I HA 0.321 4.491 4.170 -0.000 0.000 0.295 82 I C -0.324 175.835 176.117 0.070 0.000 0.985 82 I CA -0.361 60.996 61.300 0.094 0.000 1.221 82 I CB 2.016 40.059 38.000 0.071 0.000 1.366 82 I HN 0.402 nan 8.210 nan 0.000 0.467 83 T N 4.518 119.139 114.554 0.111 0.000 2.879 83 T HA 0.286 4.636 4.350 -0.000 0.000 0.290 83 T C -0.758 174.001 174.700 0.098 0.000 0.993 83 T CA -0.325 61.815 62.100 0.068 0.000 0.975 83 T CB 1.046 69.940 68.868 0.044 0.000 0.981 83 T HN 0.498 nan 8.240 nan 0.000 0.439 84 c N 3.029 121.648 118.600 0.032 0.000 2.394 84 c HA 0.577 5.147 4.570 -0.000 0.000 0.362 84 c C 1.367 175.472 174.090 0.025 0.000 1.268 84 c CA -0.536 55.801 56.329 0.014 0.000 1.828 84 c CB 0.001 42.452 42.510 -0.098 0.000 2.442 84 c HN 0.965 nan 8.230 nan 0.000 0.549 85 S N 2.230 117.968 115.700 0.063 0.000 2.560 85 S HA -0.004 4.465 4.470 -0.000 0.000 0.284 85 S C 1.292 175.909 174.600 0.029 0.000 1.327 85 S CA 0.058 58.287 58.200 0.049 0.000 1.055 85 S CB 0.679 63.922 63.200 0.071 0.000 0.868 85 S HN 0.895 nan 8.310 nan 0.000 0.506 86 S N 2.058 117.770 115.700 0.020 0.000 2.607 86 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 86 S C 1.583 176.195 174.600 0.020 0.000 0.969 86 S CA 0.728 58.936 58.200 0.013 0.000 0.927 86 S CB -0.384 62.821 63.200 0.008 0.000 0.772 86 S HN 0.856 nan 8.310 nan 0.000 0.533 87 E N 0.456 120.674 120.200 0.030 0.000 2.385 87 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 87 E C -0.055 176.571 176.600 0.043 0.000 1.013 87 E CA -0.024 56.397 56.400 0.034 0.000 0.866 87 E CB -0.400 29.321 29.700 0.035 0.000 0.832 87 E HN 0.572 nan 8.360 nan 0.000 0.500 88 N N 2.422 121.151 118.700 0.049 0.000 2.492 88 N HA -0.009 4.730 4.740 -0.000 0.000 0.260 88 N C -0.147 175.386 175.510 0.039 0.000 1.215 88 N CA -0.183 52.902 53.050 0.058 0.000 0.923 88 N CB 0.435 38.957 38.487 0.058 0.000 1.092 88 N HN 0.275 nan 8.380 nan 0.000 0.448 89 N N 0.808 119.532 118.700 0.041 0.000 2.347 89 N HA 0.214 4.954 4.740 -0.000 0.000 0.253 89 N C 0.743 176.269 175.510 0.027 0.000 1.274 89 N CA -0.430 52.636 53.050 0.028 0.000 0.941 89 N CB 0.315 38.816 38.487 0.024 0.000 1.200 89 N HN 0.490 nan 8.380 nan 0.000 0.514 90 A N -0.222 122.609 122.820 0.019 0.000 1.892 90 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 90 A C 2.444 180.049 177.584 0.035 0.000 1.188 90 A CA 1.978 54.029 52.037 0.024 0.000 0.631 90 A CB -1.467 17.537 19.000 0.007 0.000 0.822 90 A HN 0.857 nan 8.150 nan 0.000 0.447 91 c N -0.243 118.364 118.600 0.010 0.000 2.453 91 c HA -0.095 4.475 4.570 -0.000 0.000 0.277 91 c C 2.578 176.693 174.090 0.042 0.000 1.262 91 c CA 1.554 57.882 56.329 -0.001 0.000 1.718 91 c CB -1.406 41.085 42.510 -0.031 0.000 2.031 91 c HN 0.708 nan 8.230 nan 0.000 0.480 92 E N 0.792 121.022 120.200 0.049 0.000 2.110 92 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 92 E C 2.417 179.022 176.600 0.009 0.000 0.988 92 E CA 1.338 57.786 56.400 0.080 0.000 0.804 92 E CB -0.308 29.466 29.700 0.124 0.000 0.745 92 E HN 0.757 nan 8.360 nan 0.000 0.458 93 A N 0.920 123.745 122.820 0.008 0.000 1.933 93 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 93 A C 1.955 179.498 177.584 -0.069 0.000 1.175 93 A CA 1.011 53.020 52.037 -0.047 0.000 0.628 93 A CB -0.632 18.362 19.000 -0.010 0.000 0.814 93 A HN 0.309 nan 8.150 nan 0.000 0.444 94 F N 0.526 120.400 119.950 -0.127 0.000 2.113 94 F HA -0.092 4.434 4.527 -0.000 0.000 0.297 94 F C 1.971 177.667 175.800 -0.173 0.000 1.103 94 F CA 1.649 59.571 58.000 -0.131 0.000 1.248 94 F CB -0.184 38.752 39.000 -0.107 0.000 0.999 94 F HN 0.165 nan 8.300 nan 0.000 0.475 95 I N -0.892 119.722 120.570 0.074 0.000 2.226 95 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 95 I C 2.773 178.712 176.117 -0.297 0.000 1.100 95 I CA 1.173 62.433 61.300 -0.066 0.000 1.374 95 I CB -0.788 37.185 38.000 -0.044 0.000 1.057 95 I HN 0.354 nan 8.210 nan 0.000 0.413 96 c N 1.449 119.703 118.600 -0.576 0.000 2.413 96 c HA -0.182 4.388 4.570 -0.000 0.000 0.277 96 c C 2.525 176.304 174.090 -0.519 0.000 1.265 96 c CA 1.709 57.433 56.329 -1.007 0.000 1.752 96 c CB -1.517 40.401 42.510 -0.987 0.000 1.998 96 c HN 0.517 nan 8.230 nan 0.000 0.489 97 N N -0.761 117.701 118.700 -0.395 0.000 2.270 97 N HA -0.086 4.654 4.740 -0.000 0.000 0.181 97 N C 1.711 177.030 175.510 -0.320 0.000 1.016 97 N CA 1.647 54.496 53.050 -0.335 0.000 0.870 97 N CB -0.225 38.051 38.487 -0.352 0.000 0.979 97 N HN 0.551 nan 8.380 nan 0.000 0.431 98 c N 0.778 119.176 118.600 -0.336 0.000 2.413 98 c HA -0.096 4.473 4.570 -0.000 0.000 0.277 98 c C 2.142 176.141 174.090 -0.151 0.000 1.228 98 c CA 0.699 56.889 56.329 -0.232 0.000 1.731 98 c CB -0.760 41.680 42.510 -0.116 0.000 2.042 98 c HN 0.505 nan 8.230 nan 0.000 0.468 99 D N -0.078 120.219 120.400 -0.171 0.000 2.117 99 D HA -0.115 4.524 4.640 -0.000 0.000 0.198 99 D C 2.280 178.525 176.300 -0.092 0.000 0.982 99 D CA 0.953 54.828 54.000 -0.208 0.000 0.828 99 D CB -0.536 40.230 40.800 -0.056 0.000 0.967 99 D HN 0.492 nan 8.370 nan 0.000 0.464 100 R N 0.671 121.077 120.500 -0.155 0.000 2.073 100 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 100 R C 1.766 177.972 176.300 -0.156 0.000 1.134 100 R CA 1.302 57.319 56.100 -0.139 0.000 0.952 100 R CB 0.007 30.216 30.300 -0.152 0.000 0.850 100 R HN 0.052 nan 8.270 nan 0.000 0.433 101 N N 0.569 119.161 118.700 -0.181 0.000 2.149 101 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 101 N C 1.564 176.924 175.510 -0.249 0.000 1.019 101 N CA 1.619 54.557 53.050 -0.186 0.000 0.857 101 N CB -0.394 37.984 38.487 -0.181 0.000 0.997 101 N HN 0.365 nan 8.380 nan 0.000 0.426 102 A N 0.862 123.486 122.820 -0.326 0.000 1.898 102 A HA 0.108 4.427 4.320 -0.000 0.000 0.216 102 A C 2.373 179.422 177.584 -0.892 0.000 1.181 102 A CA 1.740 53.388 52.037 -0.649 0.000 0.620 102 A CB -0.821 17.705 19.000 -0.791 0.000 0.819 102 A HN 0.300 nan 8.150 nan 0.000 0.442 103 A N 0.132 122.672 122.820 -0.468 0.000 1.908 103 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 103 A C 2.128 179.559 177.584 -0.255 0.000 1.181 103 A CA 1.629 53.439 52.037 -0.378 0.000 0.627 103 A CB -0.638 18.254 19.000 -0.181 0.000 0.818 103 A HN 0.507 nan 8.150 nan 0.000 0.445 104 I N -1.126 119.326 120.570 -0.197 0.000 2.179 104 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 104 I C 2.708 178.767 176.117 -0.098 0.000 1.088 104 I CA 1.227 62.458 61.300 -0.115 0.000 1.357 104 I CB -0.578 37.363 38.000 -0.098 0.000 1.051 104 I HN 0.542 nan 8.210 nan 0.000 0.409 105 c N 1.123 119.629 118.600 -0.156 0.000 2.393 105 c HA -0.243 4.327 4.570 -0.000 0.000 0.276 105 c C 2.860 176.985 174.090 0.058 0.000 1.215 105 c CA 0.870 57.152 56.329 -0.078 0.000 1.743 105 c CB -1.099 41.330 42.510 -0.135 0.000 2.044 105 c HN 0.437 nan 8.230 nan 0.000 0.464 106 F N 2.119 121.971 119.950 -0.163 0.000 2.154 106 F HA -0.104 4.422 4.527 -0.001 0.000 0.301 106 F C 2.866 178.612 175.800 -0.090 0.000 1.087 106 F CA 1.781 59.651 58.000 -0.216 0.000 1.274 106 F CB -1.576 37.099 39.000 -0.542 0.000 1.009 106 F HN 0.428 nan 8.300 nan 0.000 0.485 107 S N -0.631 115.136 115.700 0.113 0.000 2.515 107 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 107 S C 1.428 176.068 174.600 0.066 0.000 0.987 107 S CA 0.571 58.818 58.200 0.078 0.000 0.936 107 S CB -0.427 62.794 63.200 0.034 0.000 0.766 107 S HN 0.432 nan 8.310 nan 0.000 0.528 108 K N 0.965 121.402 120.400 0.062 0.000 2.358 108 K HA 0.282 4.602 4.320 -0.000 0.000 0.200 108 K C 0.084 176.722 176.600 0.063 0.000 1.030 108 K CA 0.070 56.387 56.287 0.049 0.000 1.097 108 K CB 1.177 33.692 32.500 0.026 0.000 0.862 108 K HN 0.474 nan 8.250 nan 0.000 0.534 109 V N -0.849 119.119 119.914 0.090 0.000 2.960 109 V HA 0.573 4.693 4.120 -0.000 0.000 0.315 109 V C -2.682 173.480 176.094 0.113 0.000 1.087 109 V CA -2.541 59.815 62.300 0.094 0.000 0.982 109 V CB 1.524 33.407 31.823 0.099 0.000 1.039 109 V HN -0.073 nan 8.190 nan 0.000 0.437 110 P HA 0.262 nan 4.420 nan 0.000 0.275 110 P C -1.720 175.681 177.300 0.168 0.000 1.228 110 P CA -0.021 63.154 63.100 0.125 0.000 0.786 110 P CB 0.719 32.475 31.700 0.092 0.000 0.927 111 Y N 2.480 122.815 120.300 0.059 0.000 2.342 111 Y HA 0.276 4.828 4.550 0.002 0.000 0.338 111 Y C -0.203 175.758 175.900 0.101 0.000 0.965 111 Y CA -0.628 57.517 58.100 0.076 0.000 1.159 111 Y CB 0.696 39.155 38.460 -0.000 0.000 1.157 111 Y HN 0.241 nan 8.280 nan 0.000 0.486 112 N N 7.234 125.920 118.700 -0.024 0.000 2.546 112 N HA 0.086 4.826 4.740 -0.000 0.000 0.238 112 N C 0.722 176.084 175.510 -0.245 0.000 0.984 112 N CA -0.350 52.612 53.050 -0.147 0.000 0.935 112 N CB 1.545 39.788 38.487 -0.406 0.000 1.122 112 N HN 0.800 nan 8.380 nan 0.000 0.510 113 K N 1.982 122.367 120.400 -0.026 0.000 2.218 113 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 113 K C 1.095 177.613 176.600 -0.137 0.000 1.046 113 K CA 1.311 57.609 56.287 0.018 0.000 0.933 113 K CB 0.093 32.651 32.500 0.096 0.000 0.728 113 K HN 0.412 nan 8.250 nan 0.000 0.454 114 E N 1.227 121.302 120.200 -0.209 0.000 2.409 114 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 114 E C 0.718 177.220 176.600 -0.165 0.000 1.024 114 E CA 1.199 57.489 56.400 -0.183 0.000 0.861 114 E CB -0.507 29.085 29.700 -0.180 0.000 0.788 114 E HN 0.715 nan 8.360 nan 0.000 0.521 115 H N 0.162 118.991 119.070 -0.402 0.000 2.526 115 H HA 0.174 4.730 4.556 -0.000 0.000 0.274 115 H C 0.179 175.104 175.328 -0.672 0.000 0.999 115 H CA -0.508 55.194 56.048 -0.577 0.000 1.157 115 H CB 0.524 29.799 29.762 -0.811 0.000 1.407 115 H HN -0.136 nan 8.280 nan 0.000 0.568 116 K N 1.468 121.646 120.400 -0.370 0.000 2.237 116 K HA 0.018 4.338 4.320 -0.000 0.000 0.270 116 K C 0.259 176.793 176.600 -0.110 0.000 1.015 116 K CA -0.238 55.921 56.287 -0.213 0.000 0.949 116 K CB 0.729 33.186 32.500 -0.071 0.000 0.976 116 K HN 0.379 nan 8.250 nan 0.000 0.472 117 N N 0.536 119.200 118.700 -0.060 0.000 2.688 117 N HA -0.219 4.521 4.740 -0.000 0.000 0.258 117 N C -0.922 174.559 175.510 -0.049 0.000 1.016 117 N CA 0.304 53.333 53.050 -0.036 0.000 0.747 117 N CB -1.371 37.104 38.487 -0.020 0.000 0.895 117 N HN 0.386 nan 8.380 nan 0.000 0.543 118 L N -0.230 120.954 121.223 -0.066 0.000 2.350 118 L HA 0.283 4.623 4.340 -0.000 0.000 0.275 118 L C 0.997 177.837 176.870 -0.050 0.000 1.099 118 L CA -0.493 54.307 54.840 -0.067 0.000 0.808 118 L CB 0.666 42.667 42.059 -0.097 0.000 1.149 118 L HN 0.327 nan 8.230 nan 0.000 0.442 119 D N 2.798 123.173 120.400 -0.042 0.000 2.341 119 D HA 0.023 4.663 4.640 -0.000 0.000 0.245 119 D C 0.968 177.242 176.300 -0.042 0.000 1.106 119 D CA -0.563 53.416 54.000 -0.035 0.000 0.905 119 D CB 1.275 42.059 40.800 -0.027 0.000 1.202 119 D HN 0.438 nan 8.370 nan 0.000 0.426 120 M N 3.115 122.691 119.600 -0.040 0.000 2.337 120 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 120 M C 2.018 178.293 176.300 -0.041 0.000 1.067 120 M CA 1.126 56.398 55.300 -0.047 0.000 1.074 120 M CB -1.023 31.551 32.600 -0.042 0.000 1.395 120 M HN 0.625 nan 8.290 nan 0.000 0.431 121 M N -1.221 118.359 119.600 -0.033 0.000 2.539 121 M HA -0.093 4.387 4.480 -0.000 0.000 0.261 121 M C 0.721 177.003 176.300 -0.030 0.000 1.069 121 M CA 1.494 56.778 55.300 -0.027 0.000 1.081 121 M CB -0.614 31.973 32.600 -0.021 0.000 1.412 121 M HN 0.101 nan 8.290 nan 0.000 0.482 122 N N 0.282 118.958 118.700 -0.039 0.000 2.336 122 N HA 0.148 4.888 4.740 -0.000 0.000 0.189 122 N C -0.155 175.326 175.510 -0.048 0.000 1.113 122 N CA 0.098 53.121 53.050 -0.044 0.000 0.858 122 N CB 0.254 38.707 38.487 -0.058 0.000 0.970 122 N HN 0.404 nan 8.380 nan 0.000 0.471 123 c N 0.000 118.572 118.600 -0.046 0.000 2.653 123 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 123 c CA 0.000 56.304 56.329 -0.042 0.000 1.963 123 c CB 0.000 42.462 42.510 -0.080 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568