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 1kvy_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHEN 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 0.000 177.729 177.584 0.242 0.000 1.274 1 A CA 0.000 52.115 52.037 0.129 0.000 0.836 1 A CB 0.000 19.083 19.000 0.139 0.000 0.831 2 L N -0.264 121.122 121.223 0.271 0.000 2.051 2 L HA -0.187 4.153 4.340 -0.000 0.000 0.214 2 L C 1.890 178.679 176.870 -0.135 0.000 1.076 2 L CA 2.952 57.835 54.840 0.071 0.000 0.758 2 L CB -0.846 40.947 42.059 -0.444 0.000 0.890 2 L HN 0.948 nan 8.230 nan 0.000 0.433 3 W N 0.073 121.474 121.300 0.168 0.000 2.402 3 W HA -0.186 4.474 4.660 0.000 0.000 0.286 3 W C 2.645 179.235 176.519 0.119 0.000 1.221 3 W CA 0.617 58.031 57.345 0.113 0.000 1.257 3 W CB -0.354 29.149 29.460 0.072 0.000 1.120 3 W HN 0.218 nan 8.180 nan 0.000 0.551 4 Q N -0.839 119.099 119.800 0.231 0.000 2.172 4 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 4 Q C 2.060 178.150 176.000 0.151 0.000 0.964 4 Q CA 1.154 57.044 55.803 0.147 0.000 0.855 4 Q CB -0.704 27.875 28.738 -0.266 0.000 0.918 4 Q HN 0.216 nan 8.270 nan 0.000 0.444 5 F N 1.429 121.401 119.950 0.037 0.000 2.134 5 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 5 F C 1.869 177.654 175.800 -0.025 0.000 1.097 5 F CA 1.561 59.566 58.000 0.008 0.000 1.264 5 F CB -0.732 38.338 39.000 0.117 0.000 1.001 5 F HN 0.146 nan 8.300 nan 0.000 0.479 6 N N 0.050 118.738 118.700 -0.020 0.000 2.104 6 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 6 N C 2.113 177.624 175.510 0.002 0.000 1.024 6 N CA 1.952 54.947 53.050 -0.093 0.000 0.853 6 N CB -0.863 37.636 38.487 0.020 0.000 1.008 6 N HN 0.306 nan 8.380 nan 0.000 0.424 7 G N -0.126 108.753 108.800 0.132 0.000 2.422 7 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 7 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 7 G C 1.528 176.540 174.900 0.186 0.000 1.140 7 G CA 0.533 45.760 45.100 0.212 0.000 0.775 7 G HN 0.292 nan 8.290 nan 0.000 0.545 8 M N -0.088 119.551 119.600 0.065 0.000 2.117 8 M HA 0.037 4.517 4.480 -0.000 0.000 0.262 8 M C 2.530 178.807 176.300 -0.039 0.000 1.065 8 M CA 1.225 56.521 55.300 -0.007 0.000 1.114 8 M CB -0.286 32.250 32.600 -0.106 0.000 1.361 8 M HN 0.218 nan 8.290 nan 0.000 0.408 9 I N -0.036 120.439 120.570 -0.158 0.000 2.252 9 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 9 I C 2.160 178.251 176.117 -0.043 0.000 1.102 9 I CA 1.389 62.572 61.300 -0.196 0.000 1.385 9 I CB -0.393 37.387 38.000 -0.367 0.000 1.064 9 I HN 0.235 nan 8.210 nan 0.000 0.414 10 K N -0.070 120.334 120.400 0.008 0.000 2.209 10 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 10 K C 2.274 178.911 176.600 0.061 0.000 1.048 10 K CA 1.302 57.621 56.287 0.053 0.000 0.940 10 K CB -0.461 32.082 32.500 0.071 0.000 0.729 10 K HN 0.439 nan 8.250 nan 0.000 0.451 11 c N 1.727 120.374 118.600 0.079 0.000 2.413 11 c HA -0.095 4.475 4.570 -0.000 0.000 0.276 11 c C 2.193 176.318 174.090 0.058 0.000 1.248 11 c CA 1.044 57.428 56.329 0.091 0.000 1.742 11 c CB -0.362 42.239 42.510 0.152 0.000 2.017 11 c HN 0.323 nan 8.230 nan 0.000 0.481 12 K N 0.419 120.840 120.400 0.036 0.000 2.166 12 K HA 0.261 4.581 4.320 -0.000 0.000 0.201 12 K C 0.639 177.261 176.600 0.036 0.000 1.052 12 K CA 0.937 57.239 56.287 0.025 0.000 0.969 12 K CB -0.103 32.397 32.500 -0.000 0.000 0.761 12 K HN 0.521 nan 8.250 nan 0.000 0.459 13 I N 2.568 123.165 120.570 0.046 0.000 2.555 13 I HA 0.145 4.315 4.170 -0.000 0.000 0.275 13 I C -2.032 174.120 176.117 0.058 0.000 1.082 13 I CA -1.827 59.513 61.300 0.066 0.000 1.167 13 I CB 1.720 39.795 38.000 0.124 0.000 1.312 13 I HN -0.191 nan 8.210 nan 0.000 0.493 14 P HA -0.149 nan 4.420 nan 0.000 0.221 14 P C 1.375 178.693 177.300 0.030 0.000 1.145 14 P CA 1.075 64.197 63.100 0.037 0.000 0.795 14 P CB 0.176 31.894 31.700 0.030 0.000 0.775 15 S N -2.399 113.314 115.700 0.022 0.000 2.593 15 S HA 0.117 4.587 4.470 -0.000 0.000 0.217 15 S C 0.865 175.462 174.600 -0.005 0.000 0.966 15 S CA -0.165 58.037 58.200 0.004 0.000 0.914 15 S CB -0.762 62.431 63.200 -0.011 0.000 0.776 15 S HN 0.172 nan 8.310 nan 0.000 0.523 16 S N 0.748 116.460 115.700 0.021 0.000 2.664 16 S HA 0.562 5.032 4.470 -0.000 0.000 0.304 16 S C -0.844 173.783 174.600 0.046 0.000 1.099 16 S CA -0.747 57.461 58.200 0.014 0.000 1.003 16 S CB 1.388 64.621 63.200 0.055 0.000 1.092 16 S HN 0.103 nan 8.310 nan 0.000 0.525 17 E N 2.101 122.317 120.200 0.026 0.000 2.167 17 E HA 0.277 4.627 4.350 -0.000 0.000 0.247 17 E C -1.885 174.763 176.600 0.080 0.000 0.961 17 E CA -2.388 54.041 56.400 0.049 0.000 0.797 17 E CB 1.195 30.912 29.700 0.027 0.000 1.182 17 E HN 0.470 nan 8.360 nan 0.000 0.437 18 P HA -0.169 nan 4.420 nan 0.000 0.217 18 P C 1.342 178.746 177.300 0.174 0.000 1.148 18 P CA 0.590 63.852 63.100 0.269 0.000 0.828 18 P CB 0.405 32.166 31.700 0.102 0.000 0.783 19 L N -2.053 119.212 121.223 0.070 0.000 2.275 19 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 19 L C 2.142 179.037 176.870 0.042 0.000 1.119 19 L CA 1.499 56.357 54.840 0.030 0.000 0.790 19 L CB -1.115 40.951 42.059 0.012 0.000 0.919 19 L HN -0.064 nan 8.230 nan 0.000 0.443 20 L N -1.504 119.743 121.223 0.039 0.000 2.262 20 L HA 0.039 4.379 4.340 -0.000 0.000 0.197 20 L C 2.042 178.904 176.870 -0.013 0.000 1.073 20 L CA 1.153 56.001 54.840 0.014 0.000 0.800 20 L CB -1.263 40.796 42.059 -0.000 0.000 0.987 20 L HN 0.151 nan 8.230 nan 0.000 0.470 21 D N -0.442 119.900 120.400 -0.096 0.000 2.144 21 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 21 D C 1.788 177.891 176.300 -0.330 0.000 0.984 21 D CA 1.491 55.310 54.000 -0.300 0.000 0.834 21 D CB 0.021 40.452 40.800 -0.615 0.000 0.955 21 D HN 0.284 nan 8.370 nan 0.000 0.465 22 F N -0.283 119.695 119.950 0.048 0.000 2.678 22 F HA 0.194 4.721 4.527 -0.000 0.000 0.305 22 F C 0.813 176.624 175.800 0.019 0.000 1.090 22 F CA -0.733 57.247 58.000 -0.034 0.000 1.272 22 F CB -0.062 38.805 39.000 -0.222 0.000 1.060 22 F HN -0.291 nan 8.300 nan 0.000 0.576 23 N N 1.320 120.114 118.700 0.158 0.000 2.530 23 N HA 0.056 4.796 4.740 -0.000 0.000 0.273 23 N C -0.150 175.431 175.510 0.119 0.000 1.173 23 N CA 0.296 53.416 53.050 0.118 0.000 0.967 23 N CB 0.078 38.603 38.487 0.063 0.000 1.109 23 N HN 0.022 nan 8.380 nan 0.000 0.453 24 N N 1.898 120.662 118.700 0.106 0.000 2.629 24 N HA -0.304 4.436 4.740 -0.000 0.000 0.278 24 N C -1.688 173.886 175.510 0.106 0.000 1.102 24 N CA 0.788 53.886 53.050 0.080 0.000 0.759 24 N CB -0.954 37.555 38.487 0.036 0.000 0.911 24 N HN 0.489 nan 8.380 nan 0.000 0.553 25 Y N 0.493 120.784 120.300 -0.016 0.000 2.329 25 Y HA 0.499 5.049 4.550 0.000 0.000 0.328 25 Y C 0.724 176.593 175.900 -0.051 0.000 0.992 25 Y CA 0.780 58.844 58.100 -0.059 0.000 1.151 25 Y CB 0.906 39.304 38.460 -0.104 0.000 1.150 25 Y HN 0.606 nan 8.280 nan 0.000 0.450 26 G N 2.751 111.425 108.800 -0.210 0.000 2.598 26 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 26 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 26 G C 0.489 175.349 174.900 -0.067 0.000 1.302 26 G CA -0.213 44.804 45.100 -0.138 0.000 0.903 26 G HN 0.871 nan 8.290 nan 0.000 0.575 27 c N -0.772 117.796 118.600 -0.054 0.000 2.696 27 c HA 0.438 5.008 4.570 -0.000 0.000 0.264 27 c C 1.813 175.670 174.090 -0.388 0.000 1.288 27 c CA 1.265 57.475 56.329 -0.198 0.000 1.717 27 c CB -1.239 41.132 42.510 -0.232 0.000 1.893 27 c HN 0.493 nan 8.230 nan 0.000 0.577 28 Y N -1.560 118.771 120.300 0.051 0.000 2.512 28 Y HA 0.240 4.790 4.550 -0.000 0.000 0.268 28 Y C 1.438 177.410 175.900 0.120 0.000 1.102 28 Y CA -0.295 57.853 58.100 0.081 0.000 1.261 28 Y CB -0.199 38.309 38.460 0.082 0.000 1.250 28 Y HN 0.070 nan 8.280 nan 0.000 0.506 29 c N 2.308 121.067 118.600 0.265 0.000 2.555 29 c HA 0.658 5.228 4.570 -0.000 0.000 0.385 29 c C 1.119 175.316 174.090 0.177 0.000 1.296 29 c CA 0.387 56.858 56.329 0.237 0.000 1.757 29 c CB -1.042 41.593 42.510 0.210 0.000 2.445 29 c HN 0.790 nan 8.230 nan 0.000 0.571 30 G N 3.044 111.946 108.800 0.171 0.000 2.306 30 G HA2 0.129 4.089 3.960 -0.000 0.000 0.262 30 G HA3 0.129 4.089 3.960 -0.000 0.000 0.262 30 G C -1.380 173.575 174.900 0.092 0.000 1.263 30 G CA -0.990 44.172 45.100 0.102 0.000 1.088 30 G HN 0.483 nan 8.290 nan 0.000 0.489 31 L N 2.182 123.433 121.223 0.047 0.000 2.380 31 L HA 0.580 4.920 4.340 -0.000 0.000 0.273 31 L C 1.630 178.527 176.870 0.045 0.000 1.138 31 L CA 2.123 56.993 54.840 0.050 0.000 0.832 31 L CB 0.378 42.451 42.059 0.023 0.000 1.124 31 L HN 2.568 nan 8.230 nan 0.000 0.454 32 G N 2.560 111.399 108.800 0.065 0.000 2.645 32 G HA2 0.326 4.286 3.960 -0.000 0.000 0.246 32 G HA3 0.326 4.286 3.960 -0.000 0.000 0.246 32 G C 0.010 174.903 174.900 -0.011 0.000 1.322 32 G CA -0.119 45.000 45.100 0.031 0.000 0.898 32 G HN 1.757 nan 8.290 nan 0.000 0.573 33 G N -2.469 106.259 108.800 -0.120 0.000 2.249 33 G HA2 0.669 4.629 3.960 -0.000 0.000 0.252 33 G HA3 0.669 4.629 3.960 -0.000 0.000 0.252 33 G C -0.488 174.114 174.900 -0.498 0.000 1.697 33 G CA 0.894 45.746 45.100 -0.413 0.000 0.916 33 G HN 2.807 nan 8.290 nan 0.000 0.725 34 S N 0.267 115.575 115.700 -0.654 0.000 2.615 34 S HA 1.070 5.540 4.470 -0.000 0.000 0.269 34 S C 0.564 175.008 174.600 -0.260 0.000 1.161 34 S CA 0.322 58.330 58.200 -0.321 0.000 0.817 34 S CB 1.480 64.600 63.200 -0.132 0.000 1.131 34 S HN 3.019 nan 8.310 nan 0.000 0.467 35 G N 0.378 109.170 108.800 -0.013 0.000 2.615 35 G HA2 0.066 4.026 3.960 -0.000 0.000 0.218 35 G HA3 0.066 4.026 3.960 -0.000 0.000 0.218 35 G C -0.504 174.511 174.900 0.191 0.000 1.339 35 G CA -0.324 44.804 45.100 0.046 0.000 0.884 35 G HN 1.490 nan 8.290 nan 0.000 0.559 36 T N 3.421 118.058 114.554 0.137 0.000 2.767 36 T HA 0.600 4.950 4.350 -0.000 0.000 0.284 36 T C -2.159 172.644 174.700 0.172 0.000 0.973 36 T CA -0.476 61.709 62.100 0.141 0.000 0.996 36 T CB 1.614 70.519 68.868 0.061 0.000 0.927 36 T HN 0.526 nan 8.240 nan 0.000 0.456 37 P HA -0.030 nan 4.420 nan 0.000 0.266 37 P C 1.187 178.510 177.300 0.039 0.000 1.186 37 P CA -0.165 63.033 63.100 0.163 0.000 0.767 37 P CB 0.442 32.160 31.700 0.030 0.000 0.820 38 V N -0.867 119.018 119.914 -0.048 0.000 2.788 38 V HA 0.046 4.166 4.120 -0.000 0.000 0.251 38 V C 0.483 176.491 176.094 -0.143 0.000 1.068 38 V CA 1.632 63.810 62.300 -0.203 0.000 1.090 38 V CB -0.870 30.597 31.823 -0.592 0.000 0.710 38 V HN 0.609 nan 8.190 nan 0.000 0.467 39 D N -2.288 118.081 120.400 -0.051 0.000 2.825 39 D HA 0.209 4.849 4.640 -0.000 0.000 0.327 39 D C 0.247 176.582 176.300 0.060 0.000 1.277 39 D CA -0.138 53.888 54.000 0.043 0.000 0.950 39 D CB 0.084 40.965 40.800 0.134 0.000 1.438 39 D HN -0.101 nan 8.370 nan 0.000 0.526 40 D N -0.644 119.798 120.400 0.070 0.000 2.149 40 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 40 D C 1.892 178.226 176.300 0.056 0.000 0.972 40 D CA 0.615 54.648 54.000 0.055 0.000 0.835 40 D CB 0.088 40.920 40.800 0.054 0.000 0.966 40 D HN 0.204 nan 8.370 nan 0.000 0.476 41 L N 1.464 122.716 121.223 0.047 0.000 2.046 41 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 41 L C 1.617 178.485 176.870 -0.004 0.000 1.077 41 L CA 1.837 56.651 54.840 -0.044 0.000 0.747 41 L CB -0.695 41.214 42.059 -0.250 0.000 0.896 41 L HN -0.195 nan 8.230 nan 0.000 0.432 42 D N -0.654 119.808 120.400 0.103 0.000 2.178 42 D HA -0.214 4.426 4.640 -0.000 0.000 0.202 42 D C 2.385 178.741 176.300 0.092 0.000 0.974 42 D CA 0.928 55.027 54.000 0.165 0.000 0.841 42 D CB 0.025 40.930 40.800 0.176 0.000 0.953 42 D HN 0.301 nan 8.370 nan 0.000 0.478 43 R N -0.732 119.791 120.500 0.038 0.000 2.115 43 R HA -0.041 4.299 4.340 -0.000 0.000 0.230 43 R C 2.232 178.533 176.300 0.001 0.000 1.111 43 R CA 1.080 57.163 56.100 -0.028 0.000 0.976 43 R CB -0.310 29.981 30.300 -0.016 0.000 0.870 43 R HN 0.227 nan 8.270 nan 0.000 0.445 44 c N -0.629 118.022 118.600 0.084 0.000 2.425 44 c HA -0.129 4.441 4.570 -0.000 0.000 0.277 44 c C 2.758 176.962 174.090 0.190 0.000 1.280 44 c CA 0.394 56.813 56.329 0.151 0.000 1.744 44 c CB -0.929 41.779 42.510 0.329 0.000 1.989 44 c HN 0.666 nan 8.230 nan 0.000 0.491 45 c N -0.296 118.445 118.600 0.237 0.000 2.440 45 c HA -0.127 4.443 4.570 -0.000 0.000 0.278 45 c C 2.789 176.964 174.090 0.142 0.000 1.295 45 c CA 1.011 57.507 56.329 0.277 0.000 1.738 45 c CB -1.487 41.215 42.510 0.320 0.000 1.987 45 c HN 0.681 nan 8.230 nan 0.000 0.492 46 Q N 0.587 120.329 119.800 -0.096 0.000 2.046 46 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 46 Q C 2.077 177.978 176.000 -0.165 0.000 0.975 46 Q CA 2.011 57.573 55.803 -0.403 0.000 0.836 46 Q CB -0.182 28.056 28.738 -0.834 0.000 0.896 46 Q HN 0.607 nan 8.270 nan 0.000 0.428 47 T N 0.231 114.729 114.554 -0.093 0.000 2.746 47 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 47 T C 1.562 176.246 174.700 -0.027 0.000 1.039 47 T CA 1.405 63.474 62.100 -0.051 0.000 1.142 47 T CB -0.502 68.347 68.868 -0.031 0.000 0.866 47 T HN 0.473 nan 8.240 nan 0.000 0.444 48 H N 0.961 119.956 119.070 -0.124 0.000 2.352 48 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 48 H C 2.231 177.396 175.328 -0.272 0.000 1.097 48 H CA 1.650 57.560 56.048 -0.229 0.000 1.311 48 H CB 0.100 29.721 29.762 -0.235 0.000 1.377 48 H HN 0.476 nan 8.280 nan 0.000 0.504 49 E N -0.144 119.942 120.200 -0.190 0.000 2.072 49 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 49 E C 2.104 178.667 176.600 -0.061 0.000 0.985 49 E CA 0.635 56.944 56.400 -0.152 0.000 0.801 49 E CB 0.100 29.824 29.700 0.041 0.000 0.750 49 E HN 0.506 nan 8.360 nan 0.000 0.452 50 N N 0.624 119.301 118.700 -0.038 0.000 2.166 50 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 50 N C 1.881 177.414 175.510 0.039 0.000 1.019 50 N CA 0.745 53.795 53.050 0.000 0.000 0.856 50 N CB -0.765 37.714 38.487 -0.013 0.000 0.993 50 N HN 0.191 nan 8.380 nan 0.000 0.426 51 c N 0.321 118.938 118.600 0.028 0.000 2.429 51 c HA -0.098 4.472 4.570 -0.000 0.000 0.277 51 c C 2.401 176.674 174.090 0.305 0.000 1.262 51 c CA 0.343 56.760 56.329 0.146 0.000 1.733 51 c CB -1.326 41.193 42.510 0.014 0.000 2.010 51 c HN 0.357 nan 8.230 nan 0.000 0.483 52 Y N 1.270 121.494 120.300 -0.126 0.000 2.314 52 Y HA -0.026 4.524 4.550 0.000 0.000 0.293 52 Y C 2.451 178.288 175.900 -0.105 0.000 1.129 52 Y CA 1.291 59.295 58.100 -0.160 0.000 1.201 52 Y CB -0.701 37.576 38.460 -0.304 0.000 0.999 52 Y HN 0.409 nan 8.280 nan 0.000 0.541 53 K N -0.540 119.914 120.400 0.089 0.000 2.057 53 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 53 K C 2.172 178.753 176.600 -0.032 0.000 1.049 53 K CA 1.167 57.467 56.287 0.022 0.000 0.931 53 K CB -0.102 32.414 32.500 0.027 0.000 0.714 53 K HN 0.168 nan 8.250 nan 0.000 0.440 54 Q N 0.298 120.089 119.800 -0.015 0.000 2.119 54 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 54 Q C 2.144 177.912 176.000 -0.387 0.000 0.972 54 Q CA 1.512 57.247 55.803 -0.115 0.000 0.847 54 Q CB -0.129 28.628 28.738 0.032 0.000 0.903 54 Q HN 0.325 nan 8.270 nan 0.000 0.433 55 A N 1.372 123.936 122.820 -0.427 0.000 1.908 55 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 55 A C 2.019 179.367 177.584 -0.392 0.000 1.181 55 A CA 1.776 53.425 52.037 -0.646 0.000 0.627 55 A CB -0.402 18.433 19.000 -0.273 0.000 0.818 55 A HN 0.324 nan 8.150 nan 0.000 0.445 56 K N -0.656 119.600 120.400 -0.240 0.000 2.209 56 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 56 K C 0.922 177.429 176.600 -0.155 0.000 1.048 56 K CA 1.320 57.506 56.287 -0.167 0.000 0.940 56 K CB -0.085 32.351 32.500 -0.106 0.000 0.729 56 K HN 0.171 nan 8.250 nan 0.000 0.451 57 K N 0.683 120.977 120.400 -0.176 0.000 2.504 57 K HA 0.126 4.446 4.320 -0.000 0.000 0.199 57 K C -0.583 175.917 176.600 -0.167 0.000 1.028 57 K CA 0.100 56.301 56.287 -0.143 0.000 1.164 57 K CB 0.063 32.491 32.500 -0.119 0.000 0.877 57 K HN -0.076 nan 8.250 nan 0.000 0.508 58 L N 0.937 122.035 121.223 -0.209 0.000 2.313 58 L HA 0.200 4.540 4.340 -0.000 0.000 0.283 58 L C 0.490 177.279 176.870 -0.135 0.000 1.013 58 L CA -0.077 54.645 54.840 -0.197 0.000 0.816 58 L CB 1.701 43.587 42.059 -0.289 0.000 1.236 58 L HN 0.065 nan 8.230 nan 0.000 0.419 59 D N 0.509 120.851 120.400 -0.098 0.000 2.228 59 D HA -0.152 4.488 4.640 -0.000 0.000 0.203 59 D C 1.612 177.874 176.300 -0.064 0.000 0.988 59 D CA 1.333 55.291 54.000 -0.070 0.000 0.864 59 D CB 0.230 40.998 40.800 -0.053 0.000 0.928 59 D HN 0.561 nan 8.370 nan 0.000 0.469 60 S N -0.369 115.287 115.700 -0.074 0.000 2.387 60 S HA -0.089 4.381 4.470 -0.000 0.000 0.226 60 S C 2.094 176.655 174.600 -0.065 0.000 1.026 60 S CA 0.403 58.567 58.200 -0.059 0.000 0.972 60 S CB -0.175 62.991 63.200 -0.056 0.000 0.814 60 S HN 0.381 nan 8.310 nan 0.000 0.477 61 c N 1.346 119.888 118.600 -0.097 0.000 2.500 61 c HA 0.201 4.771 4.570 -0.000 0.000 0.273 61 c C 1.135 175.177 174.090 -0.079 0.000 1.428 61 c CA 0.052 56.320 56.329 -0.101 0.000 1.766 61 c CB -0.996 41.422 42.510 -0.154 0.000 1.817 61 c HN 0.348 nan 8.230 nan 0.000 0.543 62 K N 0.579 120.937 120.400 -0.069 0.000 2.518 62 K HA 0.318 4.638 4.320 -0.000 0.000 0.244 62 K C 0.364 176.941 176.600 -0.037 0.000 1.232 62 K CA 0.121 56.376 56.287 -0.052 0.000 1.189 62 K CB 0.210 32.679 32.500 -0.051 0.000 1.737 62 K HN 0.184 nan 8.250 nan 0.000 0.333 63 V N -0.325 119.570 119.914 -0.032 0.000 3.154 63 V HA 0.105 4.225 4.120 -0.000 0.000 0.221 63 V C -0.155 175.930 176.094 -0.015 0.000 1.504 63 V CA -0.248 62.039 62.300 -0.021 0.000 1.243 63 V CB 0.218 32.030 31.823 -0.018 0.000 1.115 63 V HN 0.249 nan 8.190 nan 0.000 0.481 64 L N 2.121 123.333 121.223 -0.018 0.000 2.369 64 L HA 0.171 4.511 4.340 -0.000 0.000 0.279 64 L C 1.508 178.373 176.870 -0.009 0.000 1.108 64 L CA 0.457 55.291 54.840 -0.010 0.000 0.852 64 L CB 1.306 43.360 42.059 -0.010 0.000 1.169 64 L HN 0.294 nan 8.230 nan 0.000 0.452 65 V N -0.774 119.141 119.914 0.001 0.000 2.720 65 V HA -0.129 3.991 4.120 -0.000 0.000 0.256 65 V C 0.570 176.671 176.094 0.012 0.000 1.082 65 V CA 0.805 63.108 62.300 0.005 0.000 1.101 65 V CB -1.296 30.534 31.823 0.011 0.000 0.693 65 V HN 0.870 nan 8.190 nan 0.000 0.479 66 D N 1.242 121.651 120.400 0.015 0.000 2.283 66 D HA 0.313 4.953 4.640 -0.000 0.000 0.248 66 D C 0.080 176.387 176.300 0.012 0.000 1.072 66 D CA -0.510 53.507 54.000 0.028 0.000 0.929 66 D CB 0.365 41.190 40.800 0.042 0.000 1.182 66 D HN 0.561 nan 8.370 nan 0.000 0.433 67 N N 0.371 119.090 118.700 0.033 0.000 2.354 67 N HA 0.168 4.908 4.740 -0.000 0.000 0.246 67 N C -1.911 173.567 175.510 -0.053 0.000 1.285 67 N CA -1.171 51.887 53.050 0.013 0.000 0.925 67 N CB 0.567 39.109 38.487 0.091 0.000 1.174 67 N HN 0.078 nan 8.380 nan 0.000 0.478 68 P HA -0.121 nan 4.420 nan 0.000 0.219 68 P C 0.145 177.278 177.300 -0.278 0.000 1.146 68 P CA 1.313 64.132 63.100 -0.468 0.000 0.808 68 P CB -0.085 30.919 31.700 -1.161 0.000 0.779 69 Y N -1.631 118.692 120.300 0.039 0.000 2.546 69 Y HA 0.029 4.579 4.550 -0.000 0.000 0.287 69 Y C 1.804 177.749 175.900 0.075 0.000 1.158 69 Y CA 0.969 59.127 58.100 0.098 0.000 1.307 69 Y CB -0.927 37.601 38.460 0.113 0.000 1.036 69 Y HN -0.031 nan 8.280 nan 0.000 0.532 70 T N -1.943 112.725 114.554 0.189 0.000 2.990 70 T HA 0.018 4.368 4.350 -0.000 0.000 0.250 70 T C 0.660 175.421 174.700 0.103 0.000 1.041 70 T CA -0.125 62.070 62.100 0.157 0.000 1.010 70 T CB -0.024 68.918 68.868 0.123 0.000 1.003 70 T HN -0.006 nan 8.240 nan 0.000 0.499 71 N N 3.653 122.391 118.700 0.064 0.000 2.466 71 N HA 0.112 4.852 4.740 -0.000 0.000 0.263 71 N C -0.480 175.069 175.510 0.065 0.000 1.178 71 N CA 0.047 53.127 53.050 0.051 0.000 0.983 71 N CB -0.215 38.278 38.487 0.009 0.000 1.331 71 N HN 0.309 nan 8.380 nan 0.000 0.500 72 N N 2.085 120.804 118.700 0.032 0.000 2.415 72 N HA 0.057 4.797 4.740 -0.000 0.000 0.248 72 N C -0.425 175.082 175.510 -0.006 0.000 1.271 72 N CA 0.610 53.618 53.050 -0.069 0.000 0.913 72 N CB 0.648 39.130 38.487 -0.009 0.000 1.129 72 N HN 0.486 nan 8.380 nan 0.000 0.444 73 Y N -2.667 117.700 120.300 0.111 0.000 2.744 73 Y HA 0.516 5.066 4.550 -0.000 0.000 0.330 73 Y C -0.642 175.352 175.900 0.156 0.000 1.263 73 Y CA -1.436 56.723 58.100 0.098 0.000 1.065 73 Y CB 0.523 39.023 38.460 0.066 0.000 1.306 73 Y HN 0.391 nan 8.280 nan 0.000 0.459 74 S N 0.836 116.793 115.700 0.428 0.000 2.513 74 S HA 0.856 5.326 4.470 -0.000 0.000 0.299 74 S C -1.433 173.437 174.600 0.450 0.000 1.087 74 S CA -0.347 58.055 58.200 0.338 0.000 1.012 74 S CB 1.621 64.919 63.200 0.162 0.000 1.044 74 S HN 1.373 nan 8.310 nan 0.000 0.485 75 Y N -0.200 120.216 120.300 0.192 0.000 2.744 75 Y HA 0.834 5.384 4.550 0.000 0.000 0.330 75 Y C -1.074 174.887 175.900 0.103 0.000 1.263 75 Y CA -0.725 57.467 58.100 0.153 0.000 1.065 75 Y CB 0.779 39.364 38.460 0.208 0.000 1.306 75 Y HN 1.005 nan 8.280 nan 0.000 0.459 76 S N 0.268 115.824 115.700 -0.239 0.000 2.564 76 S HA 0.626 5.096 4.470 -0.000 0.000 0.274 76 S C -1.675 172.848 174.600 -0.128 0.000 1.124 76 S CA -0.678 57.315 58.200 -0.345 0.000 0.869 76 S CB 1.341 64.465 63.200 -0.128 0.000 1.105 76 S HN 1.355 nan 8.310 nan 0.000 0.472 77 c N 2.450 120.971 118.600 -0.131 0.000 2.298 77 c HA 0.859 5.429 4.570 -0.000 0.000 0.323 77 c C -0.064 174.030 174.090 0.007 0.000 1.284 77 c CA 0.056 56.407 56.329 0.036 0.000 1.577 77 c CB -0.007 42.558 42.510 0.091 0.000 2.249 77 c HN 0.963 nan 8.230 nan 0.000 0.497 78 S N 5.501 121.217 115.700 0.027 0.000 2.614 78 S HA 0.442 4.912 4.470 -0.000 0.000 0.288 78 S C -0.270 174.343 174.600 0.022 0.000 1.137 78 S CA -0.374 57.835 58.200 0.015 0.000 0.992 78 S CB 0.332 63.537 63.200 0.008 0.000 1.026 78 S HN 0.954 nan 8.310 nan 0.000 0.486 79 N N 3.490 122.201 118.700 0.018 0.000 2.707 79 N HA -0.221 4.519 4.740 -0.000 0.000 0.253 79 N C -0.146 175.379 175.510 0.025 0.000 0.998 79 N CA 1.471 54.532 53.050 0.019 0.000 0.751 79 N CB -1.937 36.559 38.487 0.014 0.000 0.920 79 N HN 0.947 nan 8.380 nan 0.000 0.539 80 N N -1.794 116.926 118.700 0.032 0.000 2.741 80 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 80 N C -0.835 174.701 175.510 0.042 0.000 1.112 80 N CA 1.273 54.346 53.050 0.039 0.000 0.750 80 N CB -0.622 37.883 38.487 0.031 0.000 1.119 80 N HN 0.636 nan 8.380 nan 0.000 0.561 81 E N 0.176 120.404 120.200 0.047 0.000 2.199 81 E HA 0.529 4.879 4.350 -0.000 0.000 0.269 81 E C -0.436 176.214 176.600 0.083 0.000 0.899 81 E CA -0.763 55.667 56.400 0.050 0.000 0.772 81 E CB 1.707 31.428 29.700 0.035 0.000 1.155 81 E HN 0.132 nan 8.360 nan 0.000 0.408 82 I N 1.960 122.585 120.570 0.092 0.000 2.359 82 I HA 0.276 4.446 4.170 -0.000 0.000 0.294 82 I C -0.318 175.871 176.117 0.120 0.000 0.987 82 I CA -0.199 61.196 61.300 0.158 0.000 1.225 82 I CB 1.725 39.796 38.000 0.117 0.000 1.366 82 I HN 0.326 nan 8.210 nan 0.000 0.466 83 T N 4.621 119.276 114.554 0.169 0.000 2.890 83 T HA 0.262 4.612 4.350 -0.000 0.000 0.295 83 T C -0.612 174.183 174.700 0.158 0.000 0.993 83 T CA -0.363 61.803 62.100 0.110 0.000 0.979 83 T CB 0.877 69.787 68.868 0.071 0.000 0.967 83 T HN 0.485 nan 8.240 nan 0.000 0.441 84 c N 2.969 121.625 118.600 0.093 0.000 2.499 84 c HA 0.527 5.097 4.570 -0.000 0.000 0.386 84 c C 1.457 175.593 174.090 0.076 0.000 1.293 84 c CA -0.365 56.017 56.329 0.089 0.000 1.884 84 c CB -0.106 42.383 42.510 -0.035 0.000 2.509 84 c HN 0.940 nan 8.230 nan 0.000 0.566 85 S N 1.995 117.763 115.700 0.112 0.000 2.562 85 S HA 0.080 4.550 4.470 -0.000 0.000 0.281 85 S C 1.355 175.986 174.600 0.053 0.000 1.333 85 S CA -0.054 58.193 58.200 0.078 0.000 1.052 85 S CB 0.648 63.904 63.200 0.094 0.000 0.884 85 S HN 0.960 nan 8.310 nan 0.000 0.506 86 S N 2.767 118.488 115.700 0.036 0.000 2.555 86 S HA 0.014 4.484 4.470 -0.000 0.000 0.230 86 S C 1.132 175.750 174.600 0.030 0.000 0.978 86 S CA 0.580 58.796 58.200 0.026 0.000 0.934 86 S CB -0.269 62.941 63.200 0.018 0.000 0.766 86 S HN 0.769 nan 8.310 nan 0.000 0.533 87 E N 1.796 122.020 120.200 0.040 0.000 2.482 87 E HA 0.181 4.531 4.350 -0.000 0.000 0.196 87 E C -0.199 176.432 176.600 0.051 0.000 1.047 87 E CA -0.076 56.348 56.400 0.041 0.000 0.869 87 E CB -0.259 29.467 29.700 0.042 0.000 0.836 87 E HN 0.687 nan 8.360 nan 0.000 0.520 88 N N 1.296 120.032 118.700 0.060 0.000 2.497 88 N HA 0.042 4.781 4.740 -0.000 0.000 0.268 88 N C -0.331 175.206 175.510 0.045 0.000 1.171 88 N CA -0.386 52.705 53.050 0.069 0.000 0.948 88 N CB 0.510 39.039 38.487 0.070 0.000 1.069 88 N HN 0.067 nan 8.380 nan 0.000 0.460 89 N N 1.129 119.856 118.700 0.045 0.000 2.381 89 N HA 0.054 4.794 4.740 -0.000 0.000 0.254 89 N C 1.130 176.656 175.510 0.027 0.000 1.264 89 N CA -0.202 52.866 53.050 0.030 0.000 0.942 89 N CB 0.411 38.913 38.487 0.025 0.000 1.190 89 N HN 0.580 nan 8.380 nan 0.000 0.495 90 A N 0.549 123.380 122.820 0.019 0.000 1.909 90 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 90 A C 2.542 180.147 177.584 0.034 0.000 1.223 90 A CA 2.282 54.332 52.037 0.023 0.000 0.658 90 A CB -1.303 17.702 19.000 0.008 0.000 0.831 90 A HN 0.798 nan 8.150 nan 0.000 0.462 91 c N -0.515 118.092 118.600 0.011 0.000 2.432 91 c HA -0.096 4.474 4.570 -0.000 0.000 0.277 91 c C 2.648 176.753 174.090 0.025 0.000 1.249 91 c CA 1.560 57.888 56.329 -0.001 0.000 1.725 91 c CB -1.500 40.989 42.510 -0.034 0.000 2.028 91 c HN 0.719 nan 8.230 nan 0.000 0.477 92 E N 0.666 120.887 120.200 0.035 0.000 2.153 92 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 92 E C 2.342 178.926 176.600 -0.027 0.000 0.988 92 E CA 1.289 57.725 56.400 0.060 0.000 0.811 92 E CB -0.274 29.504 29.700 0.130 0.000 0.746 92 E HN 0.750 nan 8.360 nan 0.000 0.466 93 A N 0.837 123.652 122.820 -0.008 0.000 1.933 93 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 93 A C 1.937 179.469 177.584 -0.087 0.000 1.175 93 A CA 0.944 52.951 52.037 -0.051 0.000 0.628 93 A CB -0.584 18.412 19.000 -0.007 0.000 0.814 93 A HN 0.308 nan 8.150 nan 0.000 0.444 94 F N 0.533 120.396 119.950 -0.145 0.000 2.163 94 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 94 F C 1.954 177.631 175.800 -0.205 0.000 1.094 94 F CA 1.209 59.119 58.000 -0.151 0.000 1.290 94 F CB 0.009 38.934 39.000 -0.124 0.000 1.017 94 F HN 0.113 nan 8.300 nan 0.000 0.483 95 I N -0.413 120.128 120.570 -0.049 0.000 2.252 95 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 95 I C 2.891 178.744 176.117 -0.440 0.000 1.102 95 I CA 1.106 62.283 61.300 -0.205 0.000 1.385 95 I CB -1.935 35.940 38.000 -0.208 0.000 1.064 95 I HN 0.363 nan 8.210 nan 0.000 0.414 96 c N 1.337 119.487 118.600 -0.750 0.000 2.413 96 c HA -0.228 4.342 4.570 -0.000 0.000 0.276 96 c C 2.783 176.558 174.090 -0.525 0.000 1.236 96 c CA 1.788 57.483 56.329 -1.058 0.000 1.735 96 c CB -1.331 40.642 42.510 -0.896 0.000 2.031 96 c HN 0.578 nan 8.230 nan 0.000 0.474 97 N N -0.455 118.001 118.700 -0.407 0.000 2.166 97 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 97 N C 1.707 177.021 175.510 -0.326 0.000 1.019 97 N CA 2.211 55.056 53.050 -0.341 0.000 0.856 97 N CB -0.508 37.752 38.487 -0.378 0.000 0.993 97 N HN 0.630 nan 8.380 nan 0.000 0.426 98 c N 0.202 118.594 118.600 -0.347 0.000 2.429 98 c HA -0.053 4.517 4.570 -0.000 0.000 0.277 98 c C 2.097 176.101 174.090 -0.143 0.000 1.262 98 c CA 0.668 56.875 56.329 -0.204 0.000 1.733 98 c CB -0.989 41.495 42.510 -0.043 0.000 2.010 98 c HN 0.528 nan 8.230 nan 0.000 0.483 99 D N -0.021 120.245 120.400 -0.223 0.000 2.149 99 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 99 D C 2.280 178.433 176.300 -0.245 0.000 0.972 99 D CA 0.825 54.577 54.000 -0.413 0.000 0.835 99 D CB -0.519 40.091 40.800 -0.317 0.000 0.966 99 D HN 0.493 nan 8.370 nan 0.000 0.476 100 R N 0.726 121.097 120.500 -0.214 0.000 2.073 100 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 100 R C 1.704 177.908 176.300 -0.159 0.000 1.134 100 R CA 1.292 57.297 56.100 -0.158 0.000 0.952 100 R CB -0.001 30.211 30.300 -0.147 0.000 0.850 100 R HN 0.028 nan 8.270 nan 0.000 0.433 101 N N 0.650 119.246 118.700 -0.174 0.000 2.104 101 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 101 N C 1.594 176.988 175.510 -0.194 0.000 1.024 101 N CA 1.708 54.664 53.050 -0.156 0.000 0.853 101 N CB -0.475 37.926 38.487 -0.144 0.000 1.008 101 N HN 0.374 nan 8.380 nan 0.000 0.424 102 A N 0.861 123.514 122.820 -0.279 0.000 1.877 102 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 102 A C 2.367 179.521 177.584 -0.717 0.000 1.186 102 A CA 1.961 53.707 52.037 -0.485 0.000 0.620 102 A CB -0.986 17.565 19.000 -0.748 0.000 0.822 102 A HN 0.310 nan 8.150 nan 0.000 0.443 103 A N 0.026 122.561 122.820 -0.475 0.000 1.883 103 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 103 A C 2.127 179.542 177.584 -0.282 0.000 1.186 103 A CA 1.722 53.480 52.037 -0.465 0.000 0.624 103 A CB -0.681 18.198 19.000 -0.201 0.000 0.822 103 A HN 0.515 nan 8.150 nan 0.000 0.444 104 I N -1.124 119.339 120.570 -0.179 0.000 2.226 104 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 104 I C 2.678 178.766 176.117 -0.049 0.000 1.100 104 I CA 1.173 62.421 61.300 -0.086 0.000 1.374 104 I CB -0.445 37.515 38.000 -0.068 0.000 1.057 104 I HN 0.554 nan 8.210 nan 0.000 0.413 105 c N 0.819 119.376 118.600 -0.072 0.000 2.429 105 c HA -0.213 4.357 4.570 -0.000 0.000 0.277 105 c C 2.835 177.020 174.090 0.158 0.000 1.262 105 c CA 0.670 57.013 56.329 0.023 0.000 1.733 105 c CB -1.053 41.464 42.510 0.012 0.000 2.010 105 c HN 0.426 nan 8.230 nan 0.000 0.483 106 F N 2.164 122.035 119.950 -0.131 0.000 2.126 106 F HA -0.092 4.435 4.527 0.000 0.000 0.299 106 F C 2.887 178.651 175.800 -0.060 0.000 1.096 106 F CA 1.839 59.736 58.000 -0.172 0.000 1.255 106 F CB -1.478 37.236 39.000 -0.476 0.000 0.997 106 F HN 0.413 nan 8.300 nan 0.000 0.479 107 S N -1.049 114.739 115.700 0.147 0.000 2.515 107 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 107 S C 1.532 176.183 174.600 0.084 0.000 0.987 107 S CA 0.514 58.776 58.200 0.102 0.000 0.936 107 S CB -0.178 63.055 63.200 0.054 0.000 0.766 107 S HN 0.180 nan 8.310 nan 0.000 0.528 108 K N 1.345 121.793 120.400 0.081 0.000 2.358 108 K HA 0.310 4.630 4.320 -0.000 0.000 0.200 108 K C 0.519 177.161 176.600 0.071 0.000 1.030 108 K CA 0.213 56.537 56.287 0.062 0.000 1.097 108 K CB 1.004 33.530 32.500 0.043 0.000 0.862 108 K HN 0.547 nan 8.250 nan 0.000 0.534 109 V N -0.026 119.943 119.914 0.092 0.000 2.919 109 V HA 0.604 4.724 4.120 -0.000 0.000 0.316 109 V C -2.556 173.602 176.094 0.106 0.000 1.077 109 V CA -2.303 60.050 62.300 0.088 0.000 0.977 109 V CB 1.619 33.490 31.823 0.081 0.000 1.039 109 V HN -0.088 nan 8.190 nan 0.000 0.441 110 P HA 0.252 nan 4.420 nan 0.000 0.274 110 P C -1.708 175.691 177.300 0.166 0.000 1.231 110 P CA 0.015 63.192 63.100 0.127 0.000 0.790 110 P CB 0.651 32.413 31.700 0.103 0.000 0.951 111 Y N 2.125 122.457 120.300 0.053 0.000 2.334 111 Y HA 0.308 4.858 4.550 -0.000 0.000 0.336 111 Y C -0.336 175.651 175.900 0.146 0.000 0.960 111 Y CA -0.741 57.393 58.100 0.057 0.000 1.164 111 Y CB 0.910 39.340 38.460 -0.050 0.000 1.155 111 Y HN 0.237 nan 8.280 nan 0.000 0.478 112 N N 7.153 125.911 118.700 0.096 0.000 2.546 112 N HA 0.090 4.830 4.740 -0.000 0.000 0.238 112 N C 0.681 176.127 175.510 -0.106 0.000 0.984 112 N CA -0.336 52.727 53.050 0.020 0.000 0.935 112 N CB 1.544 39.983 38.487 -0.080 0.000 1.122 112 N HN 0.650 nan 8.380 nan 0.000 0.510 113 K N 1.342 121.781 120.400 0.065 0.000 2.173 113 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 113 K C 1.251 177.779 176.600 -0.121 0.000 1.046 113 K CA 1.167 57.496 56.287 0.071 0.000 0.929 113 K CB 0.138 32.705 32.500 0.111 0.000 0.720 113 K HN 0.643 nan 8.250 nan 0.000 0.453 114 E N -0.229 119.838 120.200 -0.222 0.000 2.533 114 E HA -0.172 4.178 4.350 -0.000 0.000 0.201 114 E C 0.382 176.733 176.600 -0.415 0.000 1.097 114 E CA 0.924 57.142 56.400 -0.304 0.000 0.887 114 E CB -0.190 29.309 29.700 -0.335 0.000 0.855 114 E HN 0.360 nan 8.360 nan 0.000 0.540 115 H N -0.040 118.803 119.070 -0.379 0.000 3.233 115 H HA 0.285 4.841 4.556 -0.000 0.000 0.263 115 H C 0.079 174.972 175.328 -0.725 0.000 1.168 115 H CA -0.474 55.219 56.048 -0.592 0.000 1.159 115 H CB 0.640 29.883 29.762 -0.865 0.000 1.593 115 H HN -0.083 nan 8.280 nan 0.000 0.580 116 K N 1.927 122.102 120.400 -0.374 0.000 2.382 116 K HA 0.015 4.335 4.320 -0.000 0.000 0.275 116 K C 0.835 177.363 176.600 -0.120 0.000 1.009 116 K CA 0.059 56.227 56.287 -0.199 0.000 0.970 116 K CB 0.569 33.060 32.500 -0.016 0.000 0.934 116 K HN 0.286 nan 8.250 nan 0.000 0.479 117 N N 0.397 119.056 118.700 -0.069 0.000 2.853 117 N HA -0.276 4.464 4.740 -0.000 0.000 0.239 117 N C 0.282 175.755 175.510 -0.062 0.000 0.967 117 N CA 0.627 53.651 53.050 -0.043 0.000 0.973 117 N CB -0.932 37.541 38.487 -0.023 0.000 1.104 117 N HN 0.602 nan 8.380 nan 0.000 0.602 118 L N 2.351 123.516 121.223 -0.097 0.000 4.422 118 L HA -0.198 4.142 4.340 -0.000 0.000 0.545 118 L C 0.311 177.143 176.870 -0.063 0.000 1.042 118 L CA 1.195 55.982 54.840 -0.088 0.000 0.533 118 L CB -0.087 41.894 42.059 -0.131 0.000 0.674 118 L HN 0.324 nan 8.230 nan 0.000 1.072 119 D N 5.632 126.003 120.400 -0.049 0.000 2.402 119 D HA -0.059 4.581 4.640 -0.000 0.000 0.268 119 D C 0.892 177.165 176.300 -0.046 0.000 1.294 119 D CA 0.459 54.435 54.000 -0.040 0.000 0.945 119 D CB 0.365 41.146 40.800 -0.031 0.000 1.112 119 D HN 0.471 nan 8.370 nan 0.000 0.517 120 K N 3.271 123.643 120.400 -0.046 0.000 2.914 120 K HA -0.021 4.299 4.320 -0.000 0.000 0.246 120 K C 0.581 177.154 176.600 -0.045 0.000 0.949 120 K CA 0.155 56.410 56.287 -0.054 0.000 1.136 120 K CB 0.286 32.754 32.500 -0.054 0.000 0.976 120 K HN 0.227 nan 8.250 nan 0.000 0.473 121 K N -0.131 120.246 120.400 -0.038 0.000 2.387 121 K HA 0.094 4.414 4.320 -0.000 0.000 0.203 121 K C 0.129 176.710 176.600 -0.030 0.000 1.030 121 K CA 0.268 56.537 56.287 -0.030 0.000 1.099 121 K CB 0.546 33.032 32.500 -0.023 0.000 0.863 121 K HN 0.169 nan 8.250 nan 0.000 0.529 122 N N -0.749 117.927 118.700 -0.039 0.000 2.203 122 N HA 0.059 4.799 4.740 -0.000 0.000 0.207 122 N C -0.278 175.204 175.510 -0.047 0.000 1.130 122 N CA -0.098 52.929 53.050 -0.038 0.000 0.861 122 N CB 0.565 39.027 38.487 -0.041 0.000 1.005 122 N HN -0.026 nan 8.380 nan 0.000 0.507 123 c N 0.000 118.566 118.600 -0.057 0.000 2.653 123 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 123 c CA 0.000 56.285 56.329 -0.073 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