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 1p2p_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc 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 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 51.887 52.037 -0.250 0.000 0.836 1 A CB 0.000 18.887 19.000 -0.187 0.000 0.831 2 L N 0.290 121.619 121.223 0.176 0.000 2.044 2 L HA -0.076 4.264 4.340 0.000 0.000 0.205 2 L C 2.631 179.623 176.870 0.203 0.000 1.075 2 L CA 2.268 57.258 54.840 0.250 0.000 0.747 2 L CB -0.334 41.822 42.059 0.161 0.000 0.903 2 L HN 0.930 nan 8.230 nan 0.000 0.435 3 W N 0.316 121.674 121.300 0.096 0.000 2.421 3 W HA -0.188 4.472 4.660 0.000 0.000 0.270 3 W C 1.603 178.165 176.519 0.073 0.000 1.233 3 W CA 0.573 57.958 57.345 0.068 0.000 1.226 3 W CB -0.923 28.565 29.460 0.046 0.000 1.121 3 W HN 0.385 nan 8.180 nan 0.000 0.579 4 Q N -0.303 119.180 119.800 -0.528 0.000 2.204 4 Q HA -0.090 4.250 4.340 0.000 0.000 0.198 4 Q C 2.225 178.123 176.000 -0.170 0.000 0.946 4 Q CA 1.003 56.508 55.803 -0.498 0.000 0.859 4 Q CB -0.867 27.338 28.738 -0.889 0.000 0.946 4 Q HN 0.140 nan 8.270 nan 0.000 0.474 5 F N 2.943 122.790 119.950 -0.171 0.000 2.065 5 F HA -0.215 4.312 4.527 0.000 0.000 0.298 5 F C 2.049 177.776 175.800 -0.121 0.000 1.112 5 F CA 1.672 59.615 58.000 -0.095 0.000 1.212 5 F CB -0.303 38.735 39.000 0.064 0.000 0.975 5 F HN -0.131 nan 8.300 nan 0.000 0.476 6 R N -0.402 120.003 120.500 -0.158 0.000 2.094 6 R HA -0.186 4.154 4.340 0.000 0.000 0.239 6 R C 2.482 178.702 176.300 -0.133 0.000 1.137 6 R CA 1.729 57.697 56.100 -0.221 0.000 0.943 6 R CB -1.228 29.063 30.300 -0.016 0.000 0.850 6 R HN 0.240 nan 8.270 nan 0.000 0.433 7 S N -0.218 115.473 115.700 -0.015 0.000 2.537 7 S HA -0.006 4.464 4.470 0.000 0.000 0.240 7 S C 1.560 176.196 174.600 0.060 0.000 0.981 7 S CA 0.873 59.118 58.200 0.076 0.000 0.948 7 S CB 0.037 63.364 63.200 0.211 0.000 0.759 7 S HN 0.247 nan 8.310 nan 0.000 0.531 8 M N -0.572 118.971 119.600 -0.095 0.000 2.421 8 M HA 0.291 4.771 4.480 0.000 0.000 0.258 8 M C 1.193 177.398 176.300 -0.159 0.000 1.122 8 M CA 0.377 55.602 55.300 -0.125 0.000 1.078 8 M CB 0.182 32.637 32.600 -0.240 0.000 1.380 8 M HN 0.288 nan 8.290 nan 0.000 0.499 9 I N -0.236 120.185 120.570 -0.248 0.000 2.876 9 I HA -0.172 3.998 4.170 0.000 0.000 0.264 9 I C 1.933 177.984 176.117 -0.109 0.000 1.204 9 I CA 0.803 61.931 61.300 -0.287 0.000 1.485 9 I CB -0.201 37.526 38.000 -0.455 0.000 1.103 9 I HN 0.225 nan 8.210 nan 0.000 0.446 10 K N 0.227 120.595 120.400 -0.054 0.000 2.067 10 K HA -0.096 4.224 4.320 0.000 0.000 0.203 10 K C 2.283 178.890 176.600 0.011 0.000 1.048 10 K CA 1.113 57.400 56.287 -0.001 0.000 0.954 10 K CB -0.459 32.047 32.500 0.009 0.000 0.737 10 K HN 0.343 nan 8.250 nan 0.000 0.444 11 c N 1.617 120.232 118.600 0.024 0.000 2.367 11 c HA -0.223 4.347 4.570 0.000 0.000 0.276 11 c C 2.909 177.012 174.090 0.020 0.000 1.195 11 c CA 1.893 58.250 56.329 0.046 0.000 1.756 11 c CB -0.869 41.695 42.510 0.089 0.000 2.046 11 c HN 0.548 nan 8.230 nan 0.000 0.453 12 A N -0.321 122.495 122.820 -0.006 0.000 1.929 12 A HA 0.226 4.546 4.320 0.000 0.000 0.216 12 A C 1.199 178.784 177.584 0.002 0.000 1.176 12 A CA 1.383 53.413 52.037 -0.012 0.000 0.628 12 A CB -0.408 18.563 19.000 -0.048 0.000 0.816 12 A HN 0.699 nan 8.150 nan 0.000 0.444 13 I N -0.215 120.359 120.570 0.007 0.000 2.697 13 I HA 0.213 4.383 4.170 0.000 0.000 0.279 13 I C -2.311 173.828 176.117 0.037 0.000 1.171 13 I CA -1.590 59.733 61.300 0.037 0.000 1.135 13 I CB 1.686 39.736 38.000 0.083 0.000 1.445 13 I HN 0.003 nan 8.210 nan 0.000 0.541 14 P HA -0.044 nan 4.420 nan 0.000 0.250 14 P C 1.371 178.684 177.300 0.021 0.000 1.239 14 P CA 0.513 63.626 63.100 0.022 0.000 0.756 14 P CB 0.145 31.855 31.700 0.017 0.000 1.013 15 G N -1.098 107.719 108.800 0.028 0.000 3.284 15 G HA2 0.157 4.117 3.960 0.000 0.000 0.236 15 G HA3 0.157 4.117 3.960 0.000 0.000 0.236 15 G C 0.416 175.329 174.900 0.022 0.000 1.158 15 G CA 0.155 45.265 45.100 0.016 0.000 0.774 15 G HN 0.418 nan 8.290 nan 0.000 0.545 16 S N -1.501 114.229 115.700 0.049 0.000 2.900 16 S HA 0.625 5.095 4.470 0.000 0.000 0.320 16 S C -1.193 173.460 174.600 0.089 0.000 1.130 16 S CA -0.768 57.479 58.200 0.078 0.000 0.863 16 S CB 2.219 65.513 63.200 0.157 0.000 1.295 16 S HN 0.051 nan 8.310 nan 0.000 0.596 17 H N 1.163 120.254 119.070 0.036 0.000 2.974 17 H HA 0.434 4.990 4.556 0.000 0.000 0.285 17 H C -2.772 172.606 175.328 0.083 0.000 1.227 17 H CA -1.834 54.237 56.048 0.039 0.000 1.569 17 H CB 1.555 31.322 29.762 0.009 0.000 1.648 17 H HN 0.389 nan 8.280 nan 0.000 0.521 18 P HA 0.018 nan 4.420 nan 0.000 0.252 18 P C 0.864 178.341 177.300 0.296 0.000 1.265 18 P CA 0.299 63.602 63.100 0.339 0.000 0.775 18 P CB 0.332 32.106 31.700 0.123 0.000 1.128 19 L N -2.080 119.332 121.223 0.315 0.000 2.189 19 L HA 0.122 4.463 4.340 0.000 0.000 0.199 19 L C 2.499 179.428 176.870 0.099 0.000 1.074 19 L CA 1.376 56.341 54.840 0.209 0.000 0.783 19 L CB -0.883 41.328 42.059 0.254 0.000 0.955 19 L HN -0.067 nan 8.230 nan 0.000 0.460 20 M N -0.374 119.216 119.600 -0.016 0.000 2.091 20 M HA -0.233 4.247 4.480 0.000 0.000 0.259 20 M C 1.976 178.252 176.300 -0.039 0.000 1.076 20 M CA 1.903 57.146 55.300 -0.096 0.000 1.111 20 M CB -0.525 31.934 32.600 -0.235 0.000 1.291 20 M HN 0.250 nan 8.290 nan 0.000 0.417 21 D N -0.306 120.027 120.400 -0.112 0.000 2.116 21 D HA -0.156 4.484 4.640 0.000 0.000 0.193 21 D C 1.433 177.505 176.300 -0.380 0.000 0.998 21 D CA 1.650 55.449 54.000 -0.335 0.000 0.836 21 D CB -0.112 40.254 40.800 -0.723 0.000 0.951 21 D HN 0.337 nan 8.370 nan 0.000 0.449 22 F N -0.737 119.299 119.950 0.143 0.000 2.682 22 F HA 0.191 4.718 4.527 0.000 0.000 0.308 22 F C 0.651 176.551 175.800 0.167 0.000 1.093 22 F CA -0.828 57.235 58.000 0.105 0.000 1.244 22 F CB -0.097 38.989 39.000 0.142 0.000 1.052 22 F HN -0.249 nan 8.300 nan 0.000 0.573 23 N N 1.007 119.874 118.700 0.279 0.000 2.515 23 N HA 0.134 4.874 4.740 0.000 0.000 0.279 23 N C -0.135 175.490 175.510 0.193 0.000 1.164 23 N CA -0.028 53.155 53.050 0.222 0.000 0.982 23 N CB 0.223 38.804 38.487 0.156 0.000 1.170 23 N HN 0.180 nan 8.380 nan 0.000 0.474 24 N N 1.193 119.992 118.700 0.165 0.000 2.642 24 N HA -0.297 4.443 4.740 0.000 0.000 0.269 24 N C -1.833 173.778 175.510 0.168 0.000 1.073 24 N CA 0.566 53.691 53.050 0.125 0.000 0.748 24 N CB -0.905 37.632 38.487 0.083 0.000 0.894 24 N HN 0.536 nan 8.380 nan 0.000 0.548 25 Y N 0.329 120.651 120.300 0.036 0.000 2.332 25 Y HA 0.439 4.989 4.550 0.000 0.000 0.325 25 Y C 0.487 176.377 175.900 -0.017 0.000 1.054 25 Y CA 0.744 58.840 58.100 -0.007 0.000 1.119 25 Y CB 0.937 39.377 38.460 -0.032 0.000 1.168 25 Y HN 0.438 nan 8.280 nan 0.000 0.439 26 G N 2.722 111.188 108.800 -0.557 0.000 2.692 26 G HA2 -0.308 3.652 3.960 0.000 0.000 0.248 26 G HA3 -0.308 3.652 3.960 0.000 0.000 0.248 26 G C 0.850 175.646 174.900 -0.173 0.000 1.340 26 G CA -0.280 44.556 45.100 -0.439 0.000 0.896 26 G HN 0.939 nan 8.290 nan 0.000 0.570 27 c N -1.680 116.836 118.600 -0.140 0.000 2.453 27 c HA 0.101 4.671 4.570 0.000 0.000 0.277 27 c C 2.406 176.298 174.090 -0.330 0.000 1.262 27 c CA 1.886 58.088 56.329 -0.210 0.000 1.718 27 c CB -1.332 41.070 42.510 -0.180 0.000 2.031 27 c HN 0.537 nan 8.230 nan 0.000 0.480 28 Y N -0.656 119.666 120.300 0.038 0.000 2.503 28 Y HA 0.180 4.730 4.550 0.000 0.000 0.278 28 Y C 1.729 177.713 175.900 0.140 0.000 1.111 28 Y CA -0.113 58.034 58.100 0.079 0.000 1.270 28 Y CB -0.363 38.142 38.460 0.075 0.000 1.063 28 Y HN 0.186 nan 8.280 nan 0.000 0.548 29 c N 2.066 120.840 118.600 0.289 0.000 2.638 29 c HA 0.482 5.052 4.570 0.000 0.000 0.410 29 c C 1.137 175.377 174.090 0.251 0.000 1.404 29 c CA 0.648 57.173 56.329 0.327 0.000 1.651 29 c CB -1.337 41.397 42.510 0.374 0.000 2.495 29 c HN 0.799 nan 8.230 nan 0.000 0.606 30 G N 3.315 112.274 108.800 0.265 0.000 2.498 30 G HA2 0.013 3.973 3.960 0.000 0.000 0.651 30 G HA3 0.013 3.973 3.960 0.000 0.000 0.651 30 G C -1.235 173.755 174.900 0.150 0.000 1.284 30 G CA -1.097 44.110 45.100 0.178 0.000 0.950 30 G HN 0.616 nan 8.290 nan 0.000 0.511 31 L N 2.041 123.322 121.223 0.098 0.000 2.361 31 L HA 0.567 4.907 4.340 0.000 0.000 0.278 31 L C 1.399 178.305 176.870 0.060 0.000 1.113 31 L CA 2.087 56.984 54.840 0.095 0.000 0.849 31 L CB 0.480 42.581 42.059 0.070 0.000 1.155 31 L HN 2.464 nan 8.230 nan 0.000 0.452 32 G N 2.284 111.129 108.800 0.076 0.000 2.587 32 G HA2 0.372 4.332 3.960 0.000 0.000 0.212 32 G HA3 0.372 4.332 3.960 0.000 0.000 0.212 32 G C -0.213 174.654 174.900 -0.054 0.000 1.327 32 G CA -0.308 44.809 45.100 0.028 0.000 0.898 32 G HN 1.350 nan 8.290 nan 0.000 0.551 33 G N -2.299 106.379 108.800 -0.204 0.000 2.350 33 G HA2 0.733 4.693 3.960 0.000 0.000 0.305 33 G HA3 0.733 4.693 3.960 0.000 0.000 0.305 33 G C -0.452 174.182 174.900 -0.442 0.000 1.479 33 G CA 1.043 45.722 45.100 -0.701 0.000 0.949 33 G HN 2.874 nan 8.290 nan 0.000 0.651 34 S N -1.118 114.253 115.700 -0.549 0.000 2.661 34 S HA 0.989 5.459 4.470 0.000 0.000 0.268 34 S C 0.650 175.204 174.600 -0.076 0.000 1.162 34 S CA 0.462 58.580 58.200 -0.137 0.000 0.817 34 S CB 1.153 64.297 63.200 -0.093 0.000 1.141 34 S HN 3.011 nan 8.310 nan 0.000 0.477 35 G N 0.269 109.111 108.800 0.070 0.000 2.806 35 G HA2 -0.021 3.939 3.960 0.000 0.000 0.236 35 G HA3 -0.021 3.939 3.960 0.000 0.000 0.236 35 G C -0.195 174.858 174.900 0.255 0.000 1.387 35 G CA -0.147 45.017 45.100 0.107 0.000 0.884 35 G HN 1.388 nan 8.290 nan 0.000 0.560 36 T N 3.551 118.205 114.554 0.166 0.000 2.845 36 T HA 0.589 4.939 4.350 0.000 0.000 0.288 36 T C -1.534 173.264 174.700 0.163 0.000 0.980 36 T CA -0.347 61.840 62.100 0.145 0.000 1.071 36 T CB 1.194 70.098 68.868 0.060 0.000 0.941 36 T HN 0.640 nan 8.240 nan 0.000 0.487 37 P HA -0.010 nan 4.420 nan 0.000 0.264 37 P C 1.105 178.407 177.300 0.005 0.000 1.183 37 P CA -0.043 63.141 63.100 0.139 0.000 0.763 37 P CB 0.594 32.337 31.700 0.072 0.000 0.807 38 V N -0.993 118.865 119.914 -0.093 0.000 3.217 38 V HA 0.043 4.163 4.120 0.000 0.000 0.264 38 V C 0.584 176.524 176.094 -0.258 0.000 1.135 38 V CA 1.419 63.569 62.300 -0.250 0.000 1.142 38 V CB -0.989 30.523 31.823 -0.518 0.000 0.754 38 V HN 0.608 nan 8.190 nan 0.000 0.484 39 D N -1.701 118.619 120.400 -0.134 0.000 2.779 39 D HA 0.178 4.818 4.640 0.000 0.000 0.331 39 D C 0.674 176.985 176.300 0.018 0.000 1.331 39 D CA -0.151 53.829 54.000 -0.034 0.000 0.866 39 D CB 1.046 41.838 40.800 -0.013 0.000 1.409 39 D HN -0.075 nan 8.370 nan 0.000 0.486 40 E N -0.483 119.741 120.200 0.040 0.000 2.072 40 E HA -0.015 4.335 4.350 0.000 0.000 0.190 40 E C 1.679 178.297 176.600 0.031 0.000 0.982 40 E CA 0.231 56.652 56.400 0.035 0.000 0.803 40 E CB 0.096 29.819 29.700 0.039 0.000 0.755 40 E HN 0.313 nan 8.360 nan 0.000 0.453 41 L N 1.011 122.254 121.223 0.033 0.000 2.551 41 L HA -0.108 4.232 4.340 0.000 0.000 0.228 41 L C 1.372 178.238 176.870 -0.006 0.000 1.153 41 L CA 1.221 56.021 54.840 -0.067 0.000 0.851 41 L CB -0.195 41.774 42.059 -0.150 0.000 0.959 41 L HN 0.146 nan 8.230 nan 0.000 0.451 42 D N -0.359 120.104 120.400 0.104 0.000 2.259 42 D HA -0.089 4.551 4.640 0.000 0.000 0.216 42 D C 2.177 178.546 176.300 0.116 0.000 0.961 42 D CA 0.468 54.557 54.000 0.148 0.000 0.878 42 D CB 0.279 41.129 40.800 0.083 0.000 1.009 42 D HN 0.078 nan 8.370 nan 0.000 0.490 43 R N 0.056 120.589 120.500 0.055 0.000 2.105 43 R HA -0.100 4.240 4.340 0.000 0.000 0.239 43 R C 2.406 178.738 176.300 0.053 0.000 1.135 43 R CA 0.803 56.914 56.100 0.018 0.000 0.967 43 R CB -0.865 29.440 30.300 0.009 0.000 0.861 43 R HN 0.317 nan 8.270 nan 0.000 0.442 44 c N -0.403 118.256 118.600 0.098 0.000 2.413 44 c HA -0.158 4.413 4.570 0.000 0.000 0.276 44 c C 3.006 177.282 174.090 0.310 0.000 1.236 44 c CA 0.453 56.910 56.329 0.213 0.000 1.735 44 c CB -0.928 41.751 42.510 0.282 0.000 2.031 44 c HN 0.580 nan 8.230 nan 0.000 0.474 45 c N -0.013 118.771 118.600 0.306 0.000 2.446 45 c HA -0.107 4.463 4.570 0.000 0.000 0.277 45 c C 2.655 176.892 174.090 0.246 0.000 1.275 45 c CA 1.139 57.692 56.329 0.373 0.000 1.727 45 c CB -1.430 41.294 42.510 0.358 0.000 2.010 45 c HN 0.685 nan 8.230 nan 0.000 0.486 46 E N 0.942 121.201 120.200 0.098 0.000 2.038 46 E HA -0.237 4.113 4.350 0.000 0.000 0.195 46 E C 1.922 178.447 176.600 -0.124 0.000 1.000 46 E CA 2.087 58.348 56.400 -0.231 0.000 0.803 46 E CB -0.251 29.086 29.700 -0.605 0.000 0.750 46 E HN 0.573 nan 8.360 nan 0.000 0.448 47 T N 0.211 114.737 114.554 -0.048 0.000 2.737 47 T HA -0.218 4.133 4.350 0.000 0.000 0.269 47 T C 1.661 176.379 174.700 0.031 0.000 1.040 47 T CA 1.565 63.659 62.100 -0.010 0.000 1.142 47 T CB -0.505 68.376 68.868 0.022 0.000 0.861 47 T HN 0.398 nan 8.240 nan 0.000 0.456 48 H N 0.656 119.692 119.070 -0.056 0.000 2.462 48 H HA -0.055 4.501 4.556 0.000 0.000 0.292 48 H C 1.331 176.522 175.328 -0.229 0.000 1.049 48 H CA 0.951 56.904 56.048 -0.158 0.000 1.334 48 H CB 0.115 29.746 29.762 -0.218 0.000 1.404 48 H HN 0.219 nan 8.280 nan 0.000 0.544 49 D N 0.292 120.596 120.400 -0.161 0.000 2.178 49 D HA -0.113 4.527 4.640 0.000 0.000 0.202 49 D C 1.712 177.946 176.300 -0.110 0.000 0.974 49 D CA 0.588 54.482 54.000 -0.178 0.000 0.841 49 D CB -0.087 40.732 40.800 0.033 0.000 0.953 49 D HN 0.455 nan 8.370 nan 0.000 0.478 50 N N -0.084 118.576 118.700 -0.066 0.000 2.207 50 N HA -0.090 4.651 4.740 0.000 0.000 0.182 50 N C 1.894 177.418 175.510 0.024 0.000 1.020 50 N CA 0.265 53.304 53.050 -0.018 0.000 0.858 50 N CB -0.917 37.558 38.487 -0.019 0.000 0.991 50 N HN 0.178 nan 8.380 nan 0.000 0.427 51 c N 0.869 119.488 118.600 0.033 0.000 2.391 51 c HA -0.171 4.399 4.570 0.000 0.000 0.276 51 c C 2.403 176.620 174.090 0.212 0.000 1.217 51 c CA 0.713 57.138 56.329 0.160 0.000 1.766 51 c CB -1.265 41.327 42.510 0.136 0.000 2.046 51 c HN 0.358 nan 8.230 nan 0.000 0.475 52 Y N 0.346 120.495 120.300 -0.250 0.000 2.337 52 Y HA 0.032 4.582 4.550 0.000 0.000 0.293 52 Y C 2.507 178.253 175.900 -0.257 0.000 1.123 52 Y CA 1.383 59.266 58.100 -0.361 0.000 1.201 52 Y CB -0.925 37.209 38.460 -0.543 0.000 1.011 52 Y HN 0.301 nan 8.280 nan 0.000 0.545 53 R N 0.806 121.305 120.500 -0.002 0.000 2.097 53 R HA -0.178 4.162 4.340 0.000 0.000 0.236 53 R C 1.814 178.090 176.300 -0.041 0.000 1.135 53 R CA 2.244 58.335 56.100 -0.016 0.000 0.934 53 R CB -0.530 29.770 30.300 0.000 0.000 0.846 53 R HN 0.134 nan 8.270 nan 0.000 0.431 54 D N -0.206 120.177 120.400 -0.029 0.000 2.123 54 D HA -0.156 4.484 4.640 0.000 0.000 0.196 54 D C 1.735 177.888 176.300 -0.245 0.000 0.992 54 D CA 1.733 55.701 54.000 -0.052 0.000 0.833 54 D CB -0.470 40.387 40.800 0.095 0.000 0.954 54 D HN 0.426 nan 8.370 nan 0.000 0.455 55 A N 1.230 123.793 122.820 -0.428 0.000 1.917 55 A HA -0.243 4.077 4.320 0.000 0.000 0.219 55 A C 1.991 179.520 177.584 -0.092 0.000 1.182 55 A CA 1.634 53.291 52.037 -0.632 0.000 0.633 55 A CB -0.455 18.188 19.000 -0.595 0.000 0.819 55 A HN 0.189 nan 8.150 nan 0.000 0.448 56 K N -0.203 120.184 120.400 -0.023 0.000 2.211 56 K HA -0.143 4.177 4.320 0.000 0.000 0.204 56 K C 1.528 178.120 176.600 -0.014 0.000 1.047 56 K CA 1.402 57.740 56.287 0.085 0.000 0.935 56 K CB -0.364 32.154 32.500 0.030 0.000 0.728 56 K HN 0.629 nan 8.250 nan 0.000 0.452 57 N N 0.923 119.581 118.700 -0.069 0.000 2.300 57 N HA -0.021 4.719 4.740 0.000 0.000 0.179 57 N C 0.055 175.510 175.510 -0.091 0.000 1.016 57 N CA -0.016 52.993 53.050 -0.068 0.000 0.876 57 N CB -0.049 38.405 38.487 -0.054 0.000 0.979 57 N HN 0.055 nan 8.380 nan 0.000 0.432 58 L N 2.067 123.204 121.223 -0.143 0.000 2.700 58 L HA -0.044 4.296 4.340 0.000 0.000 0.272 58 L C 0.768 177.558 176.870 -0.132 0.000 1.176 58 L CA -0.084 54.676 54.840 -0.133 0.000 0.961 58 L CB 0.059 42.010 42.059 -0.179 0.000 1.249 58 L HN -0.030 nan 8.230 nan 0.000 0.487 59 D N 0.737 121.082 120.400 -0.092 0.000 2.378 59 D HA -0.083 4.558 4.640 0.000 0.000 0.227 59 D C 1.637 177.871 176.300 -0.109 0.000 1.012 59 D CA 0.766 54.710 54.000 -0.093 0.000 0.905 59 D CB 0.393 41.157 40.800 -0.060 0.000 0.895 59 D HN 0.636 nan 8.370 nan 0.000 0.532 60 S N -1.502 114.127 115.700 -0.118 0.000 2.458 60 S HA 0.046 4.516 4.470 0.000 0.000 0.223 60 S C 1.008 175.494 174.600 -0.190 0.000 1.019 60 S CA -0.185 57.945 58.200 -0.116 0.000 0.937 60 S CB 0.107 63.261 63.200 -0.077 0.000 0.788 60 S HN 0.214 nan 8.310 nan 0.000 0.511 61 c N 2.532 120.958 118.600 -0.290 0.000 2.370 61 c HA 0.676 5.246 4.570 0.000 0.000 0.354 61 c C 0.378 174.117 174.090 -0.586 0.000 1.218 61 c CA -0.920 55.074 56.329 -0.558 0.000 2.154 61 c CB 0.472 42.494 42.510 -0.813 0.000 2.391 61 c HN 0.303 nan 8.230 nan 0.000 0.540 62 K N 2.629 122.628 120.400 -0.669 0.000 2.803 62 K HA 0.337 4.657 4.320 0.000 0.000 0.229 62 K C -1.569 174.802 176.600 -0.381 0.000 1.084 62 K CA -0.147 55.897 56.287 -0.406 0.000 1.063 62 K CB 0.469 32.841 32.500 -0.213 0.000 1.254 62 K HN 0.636 nan 8.250 nan 0.000 0.551 63 F N 2.011 121.916 119.950 -0.076 0.000 2.389 63 F HA 0.256 4.783 4.527 0.000 0.000 0.337 63 F C 0.970 176.744 175.800 -0.043 0.000 1.112 63 F CA -0.868 57.089 58.000 -0.072 0.000 1.192 63 F CB 0.401 39.331 39.000 -0.117 0.000 1.185 63 F HN 0.271 nan 8.300 nan 0.000 0.552 64 L N 3.142 124.467 121.223 0.171 0.000 2.490 64 L HA 0.110 4.450 4.340 0.000 0.000 0.274 64 L C 0.779 177.708 176.870 0.099 0.000 1.201 64 L CA 0.388 55.289 54.840 0.102 0.000 0.869 64 L CB 0.344 42.457 42.059 0.091 0.000 1.123 64 L HN 0.635 nan 8.230 nan 0.000 0.484 65 V N 1.771 121.729 119.914 0.073 0.000 1.811 65 V HA -0.410 3.710 4.120 0.000 0.000 0.070 65 V C 0.806 176.940 176.094 0.067 0.000 0.464 65 V CA 1.242 63.581 62.300 0.064 0.000 1.436 65 V CB -2.315 29.549 31.823 0.068 0.000 1.695 65 V HN 1.063 nan 8.190 nan 0.000 0.836 66 D N 0.152 120.603 120.400 0.084 0.000 3.082 66 D HA -0.139 4.501 4.640 0.000 0.000 0.216 66 D C -0.083 176.252 176.300 0.058 0.000 1.114 66 D CA 1.355 55.408 54.000 0.088 0.000 0.886 66 D CB -1.388 39.450 40.800 0.063 0.000 1.096 66 D HN 1.080 nan 8.370 nan 0.000 0.431 67 N N -1.076 117.653 118.700 0.047 0.000 2.569 67 N HA 0.477 5.217 4.740 0.000 0.000 0.254 67 N C -2.426 173.008 175.510 -0.127 0.000 1.004 67 N CA -1.682 51.378 53.050 0.017 0.000 0.904 67 N CB 1.705 40.278 38.487 0.144 0.000 1.165 67 N HN -0.258 nan 8.380 nan 0.000 0.513 68 P HA -0.147 nan 4.420 nan 0.000 0.231 68 P C 0.237 177.188 177.300 -0.581 0.000 1.154 68 P CA 0.865 63.401 63.100 -0.940 0.000 0.762 68 P CB -0.143 30.479 31.700 -1.797 0.000 0.790 69 Y N -1.658 118.577 120.300 -0.108 0.000 2.483 69 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 69 Y C 2.227 178.138 175.900 0.018 0.000 1.143 69 Y CA 0.875 59.023 58.100 0.079 0.000 1.289 69 Y CB -0.427 38.135 38.460 0.171 0.000 0.983 69 Y HN -0.071 nan 8.280 nan 0.000 0.556 70 T N -0.202 114.425 114.554 0.122 0.000 3.252 70 T HA -0.021 4.329 4.350 0.000 0.000 0.250 70 T C -0.196 174.541 174.700 0.063 0.000 1.123 70 T CA 0.109 62.272 62.100 0.105 0.000 1.006 70 T CB -0.390 68.539 68.868 0.101 0.000 0.992 70 T HN 0.071 nan 8.240 nan 0.000 0.547 71 E N 1.176 121.371 120.200 -0.008 0.000 2.133 71 E HA 0.410 4.760 4.350 0.000 0.000 0.274 71 E C -0.860 175.678 176.600 -0.102 0.000 0.930 71 E CA -0.329 56.079 56.400 0.013 0.000 0.770 71 E CB 1.012 30.741 29.700 0.048 0.000 1.104 71 E HN 0.090 nan 8.360 nan 0.000 0.403 72 S N 3.951 119.613 115.700 -0.064 0.000 2.525 72 S HA 0.273 4.743 4.470 0.000 0.000 0.278 72 S C -0.461 174.090 174.600 -0.083 0.000 1.234 72 S CA -0.566 57.519 58.200 -0.192 0.000 1.058 72 S CB 0.337 63.547 63.200 0.015 0.000 0.983 72 S HN 0.614 nan 8.310 nan 0.000 0.495 73 Y N -0.717 119.592 120.300 0.014 0.000 2.830 73 Y HA 0.391 4.941 4.550 0.000 0.000 0.255 73 Y C 0.172 176.120 175.900 0.080 0.000 1.130 73 Y CA -1.164 56.962 58.100 0.043 0.000 1.217 73 Y CB -1.462 37.010 38.460 0.019 0.000 1.296 73 Y HN 0.698 nan 8.280 nan 0.000 0.571 74 S N 0.734 116.640 115.700 0.343 0.000 4.245 74 S HA -0.229 4.241 4.470 0.000 0.000 0.783 74 S C -0.570 174.261 174.600 0.385 0.000 1.082 74 S CA 0.930 59.324 58.200 0.322 0.000 1.191 74 S CB -2.310 60.993 63.200 0.171 0.000 1.971 74 S HN 1.204 nan 8.310 nan 0.000 0.351 75 Y N -0.097 120.299 120.300 0.160 0.000 2.715 75 Y HA 0.868 5.418 4.550 0.000 0.000 0.331 75 Y C -0.532 175.408 175.900 0.067 0.000 1.197 75 Y CA -0.685 57.468 58.100 0.088 0.000 1.079 75 Y CB 1.123 39.639 38.460 0.093 0.000 1.298 75 Y HN 1.227 nan 8.280 nan 0.000 0.477 76 S N 0.340 115.826 115.700 -0.356 0.000 2.562 76 S HA 0.441 4.911 4.470 0.000 0.000 0.274 76 S C -1.693 172.828 174.600 -0.132 0.000 1.160 76 S CA -0.772 57.179 58.200 -0.416 0.000 0.933 76 S CB 0.839 63.925 63.200 -0.190 0.000 1.100 76 S HN 1.144 nan 8.310 nan 0.000 0.468 77 c N 2.564 121.092 118.600 -0.120 0.000 2.295 77 c HA 0.868 5.438 4.570 0.000 0.000 0.331 77 c C -0.042 174.051 174.090 0.006 0.000 1.280 77 c CA 0.305 56.660 56.329 0.043 0.000 1.746 77 c CB -0.003 42.574 42.510 0.112 0.000 2.328 77 c HN 0.927 nan 8.230 nan 0.000 0.521 78 S N 4.435 120.146 115.700 0.018 0.000 2.616 78 S HA 0.377 4.847 4.470 0.000 0.000 0.276 78 S C -0.265 174.341 174.600 0.011 0.000 1.159 78 S CA -0.314 57.891 58.200 0.007 0.000 1.000 78 S CB 0.577 63.775 63.200 -0.004 0.000 1.117 78 S HN 1.083 nan 8.310 nan 0.000 0.464 79 N N 2.348 121.055 118.700 0.011 0.000 2.816 79 N HA -0.188 4.552 4.740 0.000 0.000 0.247 79 N C 0.005 175.523 175.510 0.013 0.000 1.100 79 N CA 0.852 53.908 53.050 0.010 0.000 0.687 79 N CB -0.821 37.671 38.487 0.007 0.000 1.003 79 N HN 0.752 nan 8.380 nan 0.000 0.554 80 T N -1.646 112.918 114.554 0.018 0.000 5.383 80 T HA -0.210 4.140 4.350 0.000 0.000 0.279 80 T C -0.651 174.062 174.700 0.020 0.000 1.930 80 T CA 1.637 63.749 62.100 0.020 0.000 3.248 80 T CB -0.529 68.348 68.868 0.015 0.000 1.367 80 T HN 0.489 nan 8.240 nan 0.000 1.030 81 E N 0.177 120.392 120.200 0.024 0.000 2.214 81 E HA 0.562 4.912 4.350 0.000 0.000 0.274 81 E C 0.108 176.736 176.600 0.047 0.000 0.977 81 E CA -0.515 55.900 56.400 0.024 0.000 0.827 81 E CB 1.288 30.998 29.700 0.017 0.000 1.130 81 E HN 0.519 nan 8.360 nan 0.000 0.394 82 I N 2.322 122.918 120.570 0.044 0.000 2.382 82 I HA 0.186 4.356 4.170 0.000 0.000 0.285 82 I C -0.006 176.146 176.117 0.059 0.000 1.007 82 I CA -0.347 61.002 61.300 0.082 0.000 1.142 82 I CB 1.605 39.630 38.000 0.041 0.000 1.289 82 I HN 0.195 nan 8.210 nan 0.000 0.453 83 T N 3.593 118.200 114.554 0.089 0.000 2.944 83 T HA 0.429 4.779 4.350 0.000 0.000 0.284 83 T C -0.595 174.153 174.700 0.080 0.000 1.010 83 T CA -0.508 61.624 62.100 0.053 0.000 1.025 83 T CB 1.753 70.642 68.868 0.035 0.000 1.079 83 T HN 0.492 nan 8.240 nan 0.000 0.516 84 c N 3.121 121.740 118.600 0.032 0.000 2.478 84 c HA 0.429 4.999 4.570 0.000 0.000 0.334 84 c C 0.547 174.648 174.090 0.018 0.000 1.106 84 c CA -1.251 55.089 56.329 0.018 0.000 1.363 84 c CB -0.153 42.316 42.510 -0.068 0.000 1.941 84 c HN 0.928 nan 8.230 nan 0.000 0.436 85 N N 1.343 120.072 118.700 0.049 0.000 2.283 85 N HA -0.052 4.688 4.740 0.000 0.000 0.236 85 N C 0.995 176.520 175.510 0.025 0.000 1.252 85 N CA 0.627 53.700 53.050 0.038 0.000 0.856 85 N CB 0.852 39.374 38.487 0.058 0.000 1.099 85 N HN 0.754 nan 8.380 nan 0.000 0.444 86 S N 1.247 116.958 115.700 0.018 0.000 2.539 86 S HA 0.161 4.631 4.470 0.000 0.000 0.221 86 S C 1.074 175.687 174.600 0.021 0.000 0.987 86 S CA -0.271 57.937 58.200 0.013 0.000 0.929 86 S CB 0.474 63.677 63.200 0.005 0.000 0.832 86 S HN 0.444 nan 8.310 nan 0.000 0.492 87 K N 2.449 122.866 120.400 0.029 0.000 2.459 87 K HA 0.238 4.558 4.320 0.000 0.000 0.193 87 K C 0.148 176.774 176.600 0.044 0.000 1.030 87 K CA -0.108 56.198 56.287 0.032 0.000 1.026 87 K CB -0.334 32.185 32.500 0.033 0.000 0.809 87 K HN 0.439 nan 8.250 nan 0.000 0.504 88 N N 2.105 120.836 118.700 0.051 0.000 2.483 88 N HA -0.056 4.684 4.740 0.000 0.000 0.264 88 N C -0.220 175.323 175.510 0.055 0.000 1.197 88 N CA -0.267 52.824 53.050 0.068 0.000 0.927 88 N CB 0.390 38.915 38.487 0.062 0.000 1.065 88 N HN 0.240 nan 8.380 nan 0.000 0.461 89 N N 2.017 120.755 118.700 0.064 0.000 2.317 89 N HA 0.061 4.802 4.740 0.000 0.000 0.245 89 N C 0.786 176.332 175.510 0.059 0.000 1.294 89 N CA -0.077 53.003 53.050 0.049 0.000 0.924 89 N CB 0.456 38.969 38.487 0.042 0.000 1.186 89 N HN 0.443 nan 8.380 nan 0.000 0.495 90 A N 0.139 122.988 122.820 0.049 0.000 1.940 90 A HA -0.141 4.179 4.320 0.000 0.000 0.219 90 A C 2.260 179.916 177.584 0.120 0.000 1.176 90 A CA 1.548 53.628 52.037 0.071 0.000 0.631 90 A CB -1.253 17.778 19.000 0.052 0.000 0.814 90 A HN 0.802 nan 8.150 nan 0.000 0.446 91 c N 0.232 118.887 118.600 0.092 0.000 2.466 91 c HA -0.049 4.521 4.570 0.000 0.000 0.278 91 c C 2.579 176.841 174.090 0.287 0.000 1.288 91 c CA 0.933 57.350 56.329 0.148 0.000 1.722 91 c CB -1.095 41.390 42.510 -0.043 0.000 2.017 91 c HN 0.814 nan 8.230 nan 0.000 0.488 92 E N 1.815 122.143 120.200 0.213 0.000 2.358 92 E HA -0.008 4.342 4.350 0.000 0.000 0.195 92 E C 1.983 178.656 176.600 0.121 0.000 1.010 92 E CA 1.189 57.726 56.400 0.228 0.000 0.856 92 E CB -0.299 29.549 29.700 0.245 0.000 0.795 92 E HN 0.618 nan 8.360 nan 0.000 0.504 93 A N 1.002 123.879 122.820 0.094 0.000 1.970 93 A HA -0.018 4.302 4.320 0.000 0.000 0.216 93 A C 1.798 179.379 177.584 -0.006 0.000 1.170 93 A CA 0.429 52.469 52.037 0.006 0.000 0.645 93 A CB -0.595 18.415 19.000 0.015 0.000 0.816 93 A HN 0.267 nan 8.150 nan 0.000 0.447 94 F N 0.915 120.843 119.950 -0.036 0.000 2.163 94 F HA -0.102 4.426 4.527 0.001 0.000 0.297 94 F C 1.985 177.722 175.800 -0.105 0.000 1.094 94 F CA 1.146 59.121 58.000 -0.041 0.000 1.290 94 F CB 0.013 39.026 39.000 0.022 0.000 1.017 94 F HN 0.124 nan 8.300 nan 0.000 0.483 95 I N -0.892 119.766 120.570 0.145 0.000 2.202 95 I HA -0.296 3.874 4.170 0.000 0.000 0.242 95 I C 2.889 178.896 176.117 -0.183 0.000 1.091 95 I CA 1.024 62.296 61.300 -0.048 0.000 1.368 95 I CB -2.035 35.900 38.000 -0.110 0.000 1.058 95 I HN 0.294 nan 8.210 nan 0.000 0.410 96 c N 1.966 120.280 118.600 -0.477 0.000 2.336 96 c HA -0.311 4.260 4.570 0.000 0.000 0.272 96 c C 2.785 176.617 174.090 -0.429 0.000 1.160 96 c CA 2.283 58.088 56.329 -0.873 0.000 1.783 96 c CB -1.459 40.642 42.510 -0.681 0.000 2.050 96 c HN 0.574 nan 8.230 nan 0.000 0.443 97 N N -0.575 117.962 118.700 -0.271 0.000 2.120 97 N HA -0.119 4.621 4.740 0.000 0.000 0.188 97 N C 1.689 177.124 175.510 -0.125 0.000 1.024 97 N CA 1.919 54.849 53.050 -0.199 0.000 0.852 97 N CB -0.568 37.780 38.487 -0.231 0.000 1.003 97 N HN 0.580 nan 8.380 nan 0.000 0.424 98 c N 0.737 119.314 118.600 -0.038 0.000 2.391 98 c HA -0.135 4.436 4.570 0.000 0.000 0.276 98 c C 2.102 176.264 174.090 0.120 0.000 1.217 98 c CA 0.867 57.275 56.329 0.131 0.000 1.766 98 c CB -0.917 41.783 42.510 0.317 0.000 2.046 98 c HN 0.481 nan 8.230 nan 0.000 0.475 99 D N -0.584 119.819 120.400 0.004 0.000 2.162 99 D HA -0.061 4.580 4.640 0.000 0.000 0.203 99 D C 2.383 178.570 176.300 -0.189 0.000 0.967 99 D CA 0.714 54.591 54.000 -0.204 0.000 0.840 99 D CB -0.413 40.370 40.800 -0.028 0.000 0.972 99 D HN 0.434 nan 8.370 nan 0.000 0.482 100 R N 0.338 120.731 120.500 -0.177 0.000 2.115 100 R HA -0.019 4.321 4.340 0.000 0.000 0.226 100 R C 1.328 177.542 176.300 -0.143 0.000 1.100 100 R CA 0.813 56.817 56.100 -0.160 0.000 0.980 100 R CB 0.152 30.358 30.300 -0.156 0.000 0.875 100 R HN 0.037 nan 8.270 nan 0.000 0.445 101 N N 0.551 119.170 118.700 -0.135 0.000 2.270 101 N HA -0.078 4.662 4.740 0.000 0.000 0.181 101 N C 1.386 176.826 175.510 -0.117 0.000 1.016 101 N CA 1.258 54.248 53.050 -0.100 0.000 0.870 101 N CB -0.159 38.285 38.487 -0.071 0.000 0.979 101 N HN 0.264 nan 8.380 nan 0.000 0.431 102 A N 1.164 123.848 122.820 -0.226 0.000 1.832 102 A HA 0.101 4.421 4.320 0.000 0.000 0.214 102 A C 2.359 179.643 177.584 -0.500 0.000 1.200 102 A CA 1.867 53.688 52.037 -0.359 0.000 0.610 102 A CB -1.198 17.398 19.000 -0.675 0.000 0.842 102 A HN 0.248 nan 8.150 nan 0.000 0.444 103 A N 0.174 122.706 122.820 -0.479 0.000 1.915 103 A HA -0.219 4.101 4.320 0.000 0.000 0.220 103 A C 2.017 179.482 177.584 -0.199 0.000 1.198 103 A CA 2.094 53.882 52.037 -0.415 0.000 0.647 103 A CB -0.743 18.100 19.000 -0.261 0.000 0.825 103 A HN 0.446 nan 8.150 nan 0.000 0.456 104 I N -0.613 119.885 120.570 -0.120 0.000 2.045 104 I HA -0.277 3.893 4.170 0.000 0.000 0.233 104 I C 2.773 178.897 176.117 0.012 0.000 1.048 104 I CA 1.281 62.554 61.300 -0.044 0.000 1.313 104 I CB -1.931 36.048 38.000 -0.034 0.000 1.043 104 I HN 0.563 nan 8.210 nan 0.000 0.393 105 c N 0.998 119.620 118.600 0.036 0.000 2.381 105 c HA -0.296 4.274 4.570 0.000 0.000 0.273 105 c C 2.931 177.144 174.090 0.206 0.000 1.160 105 c CA 1.067 57.464 56.329 0.113 0.000 1.817 105 c CB -1.318 41.281 42.510 0.148 0.000 2.123 105 c HN 0.413 nan 8.230 nan 0.000 0.464 106 F N 2.117 122.015 119.950 -0.087 0.000 2.051 106 F HA -0.077 4.450 4.527 -0.000 0.000 0.296 106 F C 2.908 178.673 175.800 -0.057 0.000 1.122 106 F CA 1.912 59.836 58.000 -0.128 0.000 1.201 106 F CB -1.463 37.320 39.000 -0.362 0.000 0.978 106 F HN 0.367 nan 8.300 nan 0.000 0.472 107 S N -0.399 115.384 115.700 0.138 0.000 2.423 107 S HA -0.242 4.229 4.470 0.000 0.000 0.238 107 S C 1.518 176.169 174.600 0.085 0.000 1.028 107 S CA 1.376 59.630 58.200 0.090 0.000 1.000 107 S CB -0.681 62.545 63.200 0.045 0.000 0.797 107 S HN 0.431 nan 8.310 nan 0.000 0.487 108 K N 1.271 121.720 120.400 0.082 0.000 2.437 108 K HA 0.496 4.816 4.320 0.000 0.000 0.205 108 K C -0.119 176.522 176.600 0.069 0.000 1.026 108 K CA 0.140 56.467 56.287 0.065 0.000 1.153 108 K CB 0.676 33.207 32.500 0.051 0.000 0.863 108 K HN 0.445 nan 8.250 nan 0.000 0.502 109 A N 2.390 125.259 122.820 0.082 0.000 2.356 109 A HA 0.431 4.751 4.320 0.000 0.000 0.310 109 A C -2.620 175.018 177.584 0.090 0.000 1.075 109 A CA -1.673 50.406 52.037 0.071 0.000 0.746 109 A CB 0.567 19.596 19.000 0.047 0.000 1.221 109 A HN -0.038 nan 8.150 nan 0.000 0.443 110 P HA -0.121 nan 4.420 nan 0.000 0.258 110 P C -1.118 176.262 177.300 0.133 0.000 1.172 110 P CA 0.744 63.908 63.100 0.108 0.000 0.762 110 P CB 0.014 31.766 31.700 0.088 0.000 0.764 111 Y N 4.766 125.083 120.300 0.028 0.000 2.650 111 Y HA 0.144 4.694 4.550 0.000 0.000 0.343 111 Y C 0.130 176.063 175.900 0.055 0.000 1.078 111 Y CA -0.790 57.305 58.100 -0.008 0.000 1.356 111 Y CB -0.287 38.117 38.460 -0.094 0.000 1.204 111 Y HN 0.226 nan 8.280 nan 0.000 0.508 112 N N 5.889 124.635 118.700 0.077 0.000 2.430 112 N HA 0.029 4.770 4.740 0.000 0.000 0.265 112 N C 0.852 176.382 175.510 0.033 0.000 1.100 112 N CA -0.256 52.824 53.050 0.049 0.000 0.961 112 N CB 1.118 39.554 38.487 -0.086 0.000 1.075 112 N HN 0.591 nan 8.380 nan 0.000 0.478 113 K N 1.506 121.992 120.400 0.143 0.000 2.486 113 K HA -0.061 4.259 4.320 0.000 0.000 0.194 113 K C -0.141 176.481 176.600 0.036 0.000 1.033 113 K CA 0.860 57.277 56.287 0.217 0.000 1.004 113 K CB 0.023 32.674 32.500 0.253 0.000 0.798 113 K HN 0.495 nan 8.250 nan 0.000 0.495 114 E N 0.446 120.572 120.200 -0.124 0.000 2.463 114 E HA 0.015 4.365 4.350 0.000 0.000 0.191 114 E C 0.241 176.644 176.600 -0.329 0.000 1.083 114 E CA 0.320 56.584 56.400 -0.225 0.000 0.872 114 E CB -0.141 29.384 29.700 -0.291 0.000 0.966 114 E HN 0.604 nan 8.360 nan 0.000 0.491 115 H N -0.392 118.551 119.070 -0.211 0.000 3.398 115 H HA 0.136 4.692 4.556 0.000 0.000 0.260 115 H C 0.090 175.026 175.328 -0.654 0.000 1.189 115 H CA -0.517 55.228 56.048 -0.505 0.000 1.145 115 H CB 0.758 30.040 29.762 -0.800 0.000 1.599 115 H HN -0.100 nan 8.280 nan 0.000 0.615 116 K N 1.652 121.971 120.400 -0.136 0.000 2.312 116 K HA 0.099 4.419 4.320 0.000 0.000 0.287 116 K C -0.734 175.875 176.600 0.014 0.000 1.062 116 K CA -0.299 56.038 56.287 0.083 0.000 0.934 116 K CB 0.226 32.890 32.500 0.274 0.000 1.027 116 K HN 0.197 nan 8.250 nan 0.000 0.478 117 N N 2.264 120.968 118.700 0.007 0.000 2.522 117 N HA -0.183 4.557 4.740 0.000 0.000 0.281 117 N C -1.399 174.103 175.510 -0.013 0.000 1.267 117 N CA 0.367 53.419 53.050 0.004 0.000 0.675 117 N CB -0.456 38.044 38.487 0.020 0.000 0.890 117 N HN 0.528 nan 8.380 nan 0.000 0.542 118 L N 0.633 121.836 121.223 -0.034 0.000 2.334 118 L HA 0.389 4.729 4.340 0.000 0.000 0.272 118 L C 0.165 177.037 176.870 0.002 0.000 1.020 118 L CA -0.567 54.267 54.840 -0.009 0.000 0.812 118 L CB 1.346 43.366 42.059 -0.065 0.000 1.264 118 L HN 0.276 nan 8.230 nan 0.000 0.439 119 D N 1.973 122.395 120.400 0.037 0.000 2.545 119 D HA 0.058 4.698 4.640 0.000 0.000 0.227 119 D C 1.189 177.454 176.300 -0.058 0.000 1.150 119 D CA 0.098 54.072 54.000 -0.043 0.000 1.046 119 D CB 0.453 41.171 40.800 -0.138 0.000 1.098 119 D HN 0.519 nan 8.370 nan 0.000 0.502 120 T N 1.612 116.134 114.554 -0.053 0.000 2.152 120 T HA -0.257 4.093 4.350 0.000 0.000 0.194 120 T C 1.049 175.704 174.700 -0.075 0.000 1.715 120 T CA 1.091 63.150 62.100 -0.069 0.000 1.135 120 T CB -0.058 68.768 68.868 -0.070 0.000 0.856 120 T HN 0.207 nan 8.240 nan 0.000 0.393 121 K N 2.556 122.910 120.400 -0.077 0.000 2.686 121 K HA 0.161 4.481 4.320 0.000 0.000 0.244 121 K C 0.788 177.330 176.600 -0.097 0.000 1.262 121 K CA 0.481 56.723 56.287 -0.074 0.000 1.199 121 K CB -0.015 32.449 32.500 -0.061 0.000 1.428 121 K HN 0.548 nan 8.250 nan 0.000 0.247 122 K N -1.011 119.316 120.400 -0.122 0.000 3.179 122 K HA 0.047 4.367 4.320 0.000 0.000 0.217 122 K C -0.769 175.710 176.600 -0.202 0.000 2.086 122 K CA -0.137 56.014 56.287 -0.227 0.000 1.488 122 K CB 0.392 32.656 32.500 -0.392 0.000 2.388 122 K HN -0.005 nan 8.250 nan 0.000 0.586 123 Y N 1.267 121.541 120.300 -0.043 0.000 2.915 123 Y HA 0.526 5.076 4.550 0.000 0.000 0.350 123 Y C -0.634 175.228 175.900 -0.062 0.000 1.061 123 Y CA -1.059 57.015 58.100 -0.044 0.000 1.179 123 Y CB 0.862 39.297 38.460 -0.042 0.000 1.180 123 Y HN 0.221 nan 8.280 nan 0.000 0.605 124 c N 0.000 118.649 118.600 0.081 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.339 56.329 0.016 0.000 1.963 124 c CB 0.000 42.481 42.510 -0.048 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568