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 1fx9_1_B 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 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 51.960 52.037 -0.129 0.000 0.836 1 A CB 0.000 18.964 19.000 -0.061 0.000 0.831 2 L N 0.649 121.998 121.223 0.210 0.000 2.042 2 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 2 L C 2.475 179.433 176.870 0.147 0.000 1.076 2 L CA 3.252 58.191 54.840 0.165 0.000 0.749 2 L CB -0.591 41.461 42.059 -0.012 0.000 0.893 2 L HN 0.922 nan 8.230 nan 0.000 0.432 3 W N -0.648 120.677 121.300 0.041 0.000 2.374 3 W HA -0.209 4.451 4.660 -0.000 0.000 0.288 3 W C 1.724 178.262 176.519 0.033 0.000 1.218 3 W CA 1.022 58.383 57.345 0.025 0.000 1.245 3 W CB -1.205 28.266 29.460 0.019 0.000 1.126 3 W HN 0.337 nan 8.180 nan 0.000 0.545 4 Q N -0.368 119.059 119.800 -0.622 0.000 2.187 4 Q HA -0.129 4.211 4.340 -0.000 0.000 0.199 4 Q C 2.185 178.021 176.000 -0.272 0.000 0.957 4 Q CA 1.307 56.661 55.803 -0.748 0.000 0.857 4 Q CB -0.584 27.463 28.738 -1.150 0.000 0.929 4 Q HN 0.171 nan 8.270 nan 0.000 0.453 5 F N 2.002 121.837 119.950 -0.191 0.000 2.146 5 F HA -0.121 4.406 4.527 0.000 0.000 0.298 5 F C 2.264 178.001 175.800 -0.104 0.000 1.096 5 F CA 1.332 59.282 58.000 -0.083 0.000 1.275 5 F CB -0.273 38.780 39.000 0.088 0.000 1.008 5 F HN -0.122 nan 8.300 nan 0.000 0.480 6 R N -0.487 119.954 120.500 -0.098 0.000 2.083 6 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 6 R C 2.554 178.810 176.300 -0.073 0.000 1.137 6 R CA 1.750 57.764 56.100 -0.143 0.000 0.951 6 R CB -0.666 29.632 30.300 -0.003 0.000 0.851 6 R HN 0.267 nan 8.270 nan 0.000 0.434 7 S N 0.176 115.879 115.700 0.005 0.000 2.356 7 S HA -0.124 4.346 4.470 -0.000 0.000 0.223 7 S C 1.910 176.530 174.600 0.034 0.000 1.032 7 S CA 1.390 59.642 58.200 0.086 0.000 1.005 7 S CB -0.111 63.234 63.200 0.242 0.000 0.867 7 S HN 0.310 nan 8.310 nan 0.000 0.449 8 M N 0.351 119.875 119.600 -0.127 0.000 2.108 8 M HA -0.189 4.291 4.480 -0.000 0.000 0.257 8 M C 1.884 178.128 176.300 -0.093 0.000 1.071 8 M CA 1.636 56.863 55.300 -0.121 0.000 1.093 8 M CB -0.520 31.979 32.600 -0.169 0.000 1.345 8 M HN 0.344 nan 8.290 nan 0.000 0.403 9 I N -0.375 120.089 120.570 -0.176 0.000 2.315 9 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 9 I C 2.202 178.290 176.117 -0.049 0.000 1.117 9 I CA 1.347 62.534 61.300 -0.188 0.000 1.404 9 I CB -0.206 37.633 38.000 -0.269 0.000 1.071 9 I HN 0.200 nan 8.210 nan 0.000 0.419 10 K N -0.437 119.949 120.400 -0.022 0.000 2.148 10 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 10 K C 2.267 178.881 176.600 0.024 0.000 1.050 10 K CA 1.212 57.502 56.287 0.004 0.000 0.942 10 K CB -0.308 32.200 32.500 0.013 0.000 0.724 10 K HN 0.445 nan 8.250 nan 0.000 0.446 11 c N 0.598 119.227 118.600 0.048 0.000 2.473 11 c HA -0.010 4.560 4.570 -0.000 0.000 0.279 11 c C 2.741 176.852 174.090 0.036 0.000 1.250 11 c CA 1.321 57.689 56.329 0.065 0.000 1.713 11 c CB -0.830 41.757 42.510 0.128 0.000 2.066 11 c HN 0.522 nan 8.230 nan 0.000 0.474 12 A N -0.416 122.414 122.820 0.016 0.000 2.125 12 A HA 0.213 4.533 4.320 -0.000 0.000 0.219 12 A C 0.949 178.545 177.584 0.019 0.000 1.156 12 A CA 1.209 53.250 52.037 0.006 0.000 0.671 12 A CB -0.459 18.524 19.000 -0.029 0.000 0.794 12 A HN 0.710 nan 8.150 nan 0.000 0.459 13 I N -1.118 119.468 120.570 0.026 0.000 2.649 13 I HA 0.185 4.355 4.170 -0.000 0.000 0.275 13 I C -2.278 173.850 176.117 0.019 0.000 1.153 13 I CA -1.592 59.735 61.300 0.045 0.000 1.069 13 I CB 2.161 40.225 38.000 0.106 0.000 1.227 13 I HN -0.072 nan 8.210 nan 0.000 0.505 14 P HA -0.176 nan 4.420 nan 0.000 0.216 14 P C 1.640 178.915 177.300 -0.041 0.000 1.157 14 P CA 1.462 64.556 63.100 -0.009 0.000 0.880 14 P CB 0.262 31.961 31.700 -0.001 0.000 0.791 15 G N -0.878 107.901 108.800 -0.035 0.000 2.679 15 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.212 15 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.212 15 G C 0.491 175.293 174.900 -0.163 0.000 1.137 15 G CA 0.280 45.341 45.100 -0.065 0.000 0.787 15 G HN 0.440 nan 8.290 nan 0.000 0.534 16 S N -0.461 115.151 115.700 -0.147 0.000 2.585 16 S HA 0.318 4.788 4.470 -0.000 0.000 0.273 16 S C -0.438 173.897 174.600 -0.442 0.000 1.339 16 S CA -0.485 57.632 58.200 -0.138 0.000 1.028 16 S CB 0.812 64.058 63.200 0.077 0.000 0.906 16 S HN 0.343 nan 8.310 nan 0.000 0.528 17 H N 1.943 120.999 119.070 -0.024 0.000 2.530 17 H HA 0.346 4.902 4.556 -0.000 0.000 0.246 17 H C -2.196 173.130 175.328 -0.003 0.000 1.346 17 H CA -1.594 54.439 56.048 -0.025 0.000 1.424 17 H CB 0.977 30.701 29.762 -0.063 0.000 1.445 17 H HN 0.462 nan 8.280 nan 0.000 0.511 18 P HA -0.202 nan 4.420 nan 0.000 0.213 18 P C 1.521 178.919 177.300 0.164 0.000 1.170 18 P CA 1.102 64.338 63.100 0.226 0.000 0.898 18 P CB 0.495 32.246 31.700 0.085 0.000 0.787 19 L N -1.708 119.571 121.223 0.094 0.000 2.042 19 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 19 L C 2.633 179.544 176.870 0.068 0.000 1.076 19 L CA 1.718 56.603 54.840 0.075 0.000 0.749 19 L CB -0.675 41.418 42.059 0.056 0.000 0.893 19 L HN 0.047 nan 8.230 nan 0.000 0.432 20 M N 0.367 120.003 119.600 0.060 0.000 2.200 20 M HA -0.177 4.303 4.480 -0.000 0.000 0.265 20 M C 1.409 177.698 176.300 -0.019 0.000 1.066 20 M CA 2.212 57.525 55.300 0.021 0.000 1.127 20 M CB -0.048 32.550 32.600 -0.003 0.000 1.379 20 M HN 0.262 nan 8.290 nan 0.000 0.420 21 D N -1.141 119.195 120.400 -0.107 0.000 2.388 21 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 21 D C 1.044 177.138 176.300 -0.344 0.000 1.035 21 D CA 0.551 54.376 54.000 -0.293 0.000 0.875 21 D CB -0.391 40.009 40.800 -0.667 0.000 0.984 21 D HN 0.432 nan 8.370 nan 0.000 0.508 22 F N 0.040 120.028 119.950 0.063 0.000 2.717 22 F HA 0.289 4.816 4.527 -0.000 0.000 0.297 22 F C 0.766 176.585 175.800 0.032 0.000 1.113 22 F CA -0.734 57.242 58.000 -0.041 0.000 1.319 22 F CB -0.378 38.529 39.000 -0.156 0.000 1.097 22 F HN -0.194 nan 8.300 nan 0.000 0.595 23 N N 1.115 119.930 118.700 0.192 0.000 2.508 23 N HA 0.034 4.774 4.740 -0.000 0.000 0.264 23 N C 0.246 175.846 175.510 0.150 0.000 1.216 23 N CA 0.299 53.444 53.050 0.158 0.000 0.943 23 N CB 0.203 38.757 38.487 0.112 0.000 1.113 23 N HN 0.083 nan 8.380 nan 0.000 0.447 24 N N 1.058 119.840 118.700 0.137 0.000 2.714 24 N HA -0.281 4.459 4.740 -0.000 0.000 0.253 24 N C -1.980 173.613 175.510 0.140 0.000 1.024 24 N CA 0.729 53.844 53.050 0.109 0.000 0.726 24 N CB -1.556 36.976 38.487 0.075 0.000 0.908 24 N HN 0.553 nan 8.380 nan 0.000 0.542 25 Y N 0.169 120.483 120.300 0.024 0.000 2.409 25 Y HA 0.567 5.117 4.550 -0.000 0.000 0.343 25 Y C 1.221 177.119 175.900 -0.003 0.000 0.973 25 Y CA 0.680 58.769 58.100 -0.018 0.000 1.064 25 Y CB 1.332 39.752 38.460 -0.066 0.000 1.207 25 Y HN 0.480 nan 8.280 nan 0.000 0.452 26 G N 2.597 111.199 108.800 -0.330 0.000 2.581 26 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.291 26 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.291 26 G C 0.723 175.598 174.900 -0.043 0.000 1.277 26 G CA 0.221 45.204 45.100 -0.196 0.000 0.959 26 G HN 0.922 nan 8.290 nan 0.000 0.554 27 c N -1.220 117.402 118.600 0.037 0.000 2.735 27 c HA 0.442 5.012 4.570 -0.000 0.000 0.271 27 c C 1.922 175.898 174.090 -0.191 0.000 1.281 27 c CA 1.218 57.520 56.329 -0.046 0.000 1.719 27 c CB -1.036 41.469 42.510 -0.009 0.000 2.024 27 c HN 0.493 nan 8.230 nan 0.000 0.566 28 Y N -1.778 118.557 120.300 0.059 0.000 2.423 28 Y HA 0.221 4.771 4.550 -0.000 0.000 0.257 28 Y C 1.301 177.273 175.900 0.120 0.000 1.087 28 Y CA -0.299 57.852 58.100 0.086 0.000 1.258 28 Y CB 0.010 38.521 38.460 0.085 0.000 1.237 28 Y HN 0.077 nan 8.280 nan 0.000 0.517 29 c N 2.473 121.232 118.600 0.265 0.000 2.345 29 c HA 0.710 5.280 4.570 -0.000 0.000 0.349 29 c C 1.125 175.332 174.090 0.195 0.000 1.130 29 c CA 0.240 56.711 56.329 0.236 0.000 1.574 29 c CB -1.469 41.171 42.510 0.216 0.000 2.108 29 c HN 0.752 nan 8.230 nan 0.000 0.516 30 G N 2.422 111.337 108.800 0.192 0.000 2.403 30 G HA2 0.293 4.253 3.960 -0.000 0.000 0.223 30 G HA3 0.293 4.253 3.960 -0.000 0.000 0.223 30 G C -1.570 173.421 174.900 0.152 0.000 1.287 30 G CA -0.819 44.373 45.100 0.153 0.000 0.982 30 G HN 0.304 nan 8.290 nan 0.000 0.471 31 L N 2.202 123.492 121.223 0.111 0.000 2.397 31 L HA 0.587 4.927 4.340 -0.000 0.000 0.271 31 L C 1.567 178.478 176.870 0.069 0.000 1.148 31 L CA 1.694 56.598 54.840 0.107 0.000 0.825 31 L CB 0.432 42.540 42.059 0.083 0.000 1.117 31 L HN 2.266 nan 8.230 nan 0.000 0.456 32 G N 2.327 111.175 108.800 0.079 0.000 2.791 32 G HA2 0.219 4.179 3.960 -0.000 0.000 0.256 32 G HA3 0.219 4.179 3.960 -0.000 0.000 0.256 32 G C 0.001 174.882 174.900 -0.032 0.000 1.380 32 G CA -0.302 44.819 45.100 0.034 0.000 0.904 32 G HN 1.400 nan 8.290 nan 0.000 0.563 33 G N -1.409 107.320 108.800 -0.117 0.000 2.193 33 G HA2 0.796 4.756 3.960 -0.000 0.000 0.305 33 G HA3 0.796 4.756 3.960 -0.000 0.000 0.305 33 G C -0.492 174.162 174.900 -0.410 0.000 1.427 33 G CA 0.924 45.764 45.100 -0.434 0.000 1.137 33 G HN 2.302 nan 8.290 nan 0.000 0.576 34 S N 0.837 116.216 115.700 -0.535 0.000 2.685 34 S HA 1.014 5.484 4.470 -0.000 0.000 0.282 34 S C 0.459 174.939 174.600 -0.199 0.000 1.159 34 S CA 0.227 58.297 58.200 -0.217 0.000 0.833 34 S CB 1.863 65.006 63.200 -0.094 0.000 1.151 34 S HN 2.712 nan 8.310 nan 0.000 0.485 35 G N 0.109 108.921 108.800 0.019 0.000 2.660 35 G HA2 0.073 4.033 3.960 -0.000 0.000 0.247 35 G HA3 0.073 4.033 3.960 -0.000 0.000 0.247 35 G C -0.575 174.439 174.900 0.189 0.000 1.328 35 G CA -0.393 44.743 45.100 0.061 0.000 0.884 35 G HN 1.319 nan 8.290 nan 0.000 0.531 36 T N 3.416 118.055 114.554 0.143 0.000 2.744 36 T HA 0.595 4.945 4.350 -0.000 0.000 0.291 36 T C -2.122 172.668 174.700 0.151 0.000 0.957 36 T CA -0.436 61.743 62.100 0.132 0.000 1.002 36 T CB 1.511 70.417 68.868 0.063 0.000 0.919 36 T HN 0.521 nan 8.240 nan 0.000 0.468 37 P HA 0.033 nan 4.420 nan 0.000 0.266 37 P C 1.095 178.398 177.300 0.004 0.000 1.195 37 P CA -0.328 62.837 63.100 0.109 0.000 0.768 37 P CB 0.509 32.180 31.700 -0.049 0.000 0.838 38 V N -1.107 118.768 119.914 -0.065 0.000 3.052 38 V HA 0.118 4.238 4.120 -0.000 0.000 0.254 38 V C 0.315 176.310 176.094 -0.166 0.000 1.100 38 V CA 1.307 63.464 62.300 -0.239 0.000 1.112 38 V CB -0.936 30.518 31.823 -0.614 0.000 0.738 38 V HN 0.625 nan 8.190 nan 0.000 0.469 39 D N -2.030 118.348 120.400 -0.036 0.000 2.779 39 D HA 0.116 4.756 4.640 -0.000 0.000 0.331 39 D C 0.867 177.204 176.300 0.062 0.000 1.331 39 D CA -0.024 54.009 54.000 0.055 0.000 0.866 39 D CB 0.885 41.788 40.800 0.172 0.000 1.409 39 D HN -0.011 nan 8.370 nan 0.000 0.486 40 E N -0.878 119.363 120.200 0.067 0.000 2.085 40 E HA -0.195 4.154 4.350 -0.000 0.000 0.194 40 E C 1.882 178.511 176.600 0.048 0.000 0.994 40 E CA 1.128 57.557 56.400 0.048 0.000 0.801 40 E CB -0.038 29.691 29.700 0.050 0.000 0.743 40 E HN 0.362 nan 8.360 nan 0.000 0.453 41 L N 1.623 122.876 121.223 0.051 0.000 2.042 41 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 41 L C 1.866 178.733 176.870 -0.005 0.000 1.076 41 L CA 2.204 57.023 54.840 -0.036 0.000 0.749 41 L CB -0.722 41.214 42.059 -0.205 0.000 0.893 41 L HN 0.115 nan 8.230 nan 0.000 0.432 42 D N -0.397 120.076 120.400 0.122 0.000 2.123 42 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 42 D C 2.323 178.648 176.300 0.043 0.000 0.992 42 D CA 1.191 55.280 54.000 0.147 0.000 0.833 42 D CB -0.001 40.896 40.800 0.162 0.000 0.954 42 D HN 0.340 nan 8.370 nan 0.000 0.455 43 R N -0.496 120.002 120.500 -0.002 0.000 2.120 43 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 43 R C 2.556 178.850 176.300 -0.010 0.000 1.123 43 R CA 0.973 57.037 56.100 -0.060 0.000 0.975 43 R CB -0.446 29.830 30.300 -0.041 0.000 0.866 43 R HN 0.306 nan 8.270 nan 0.000 0.446 44 c N -0.399 118.238 118.600 0.061 0.000 2.413 44 c HA -0.169 4.401 4.570 -0.000 0.000 0.276 44 c C 2.869 177.086 174.090 0.212 0.000 1.248 44 c CA 0.306 56.730 56.329 0.158 0.000 1.742 44 c CB -0.869 41.818 42.510 0.295 0.000 2.017 44 c HN 0.615 nan 8.230 nan 0.000 0.481 45 c N -0.211 118.499 118.600 0.183 0.000 2.466 45 c HA -0.080 4.490 4.570 -0.000 0.000 0.278 45 c C 2.680 176.867 174.090 0.162 0.000 1.288 45 c CA 0.829 57.300 56.329 0.238 0.000 1.722 45 c CB -1.308 41.350 42.510 0.246 0.000 2.017 45 c HN 0.649 nan 8.230 nan 0.000 0.488 46 E N 0.708 120.874 120.200 -0.056 0.000 2.058 46 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 46 E C 2.001 178.545 176.600 -0.095 0.000 0.997 46 E CA 1.795 58.007 56.400 -0.313 0.000 0.801 46 E CB -0.101 29.104 29.700 -0.826 0.000 0.746 46 E HN 0.560 nan 8.360 nan 0.000 0.450 47 T N 0.286 114.810 114.554 -0.050 0.000 2.665 47 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 47 T C 1.650 176.352 174.700 0.005 0.000 1.035 47 T CA 1.511 63.601 62.100 -0.017 0.000 1.151 47 T CB -0.550 68.316 68.868 -0.003 0.000 0.862 47 T HN 0.364 nan 8.240 nan 0.000 0.438 48 H N 1.239 120.265 119.070 -0.073 0.000 2.289 48 H HA -0.139 4.417 4.556 0.000 0.000 0.296 48 H C 1.934 177.135 175.328 -0.211 0.000 1.091 48 H CA 2.068 58.007 56.048 -0.181 0.000 1.274 48 H CB -0.259 29.380 29.762 -0.205 0.000 1.364 48 H HN 0.263 nan 8.280 nan 0.000 0.490 49 D N 0.401 120.785 120.400 -0.026 0.000 2.133 49 D HA -0.168 4.472 4.640 -0.000 0.000 0.192 49 D C 1.986 178.284 176.300 -0.004 0.000 1.001 49 D CA 1.070 55.065 54.000 -0.007 0.000 0.844 49 D CB -0.501 40.386 40.800 0.146 0.000 0.944 49 D HN 0.398 nan 8.370 nan 0.000 0.447 50 N N -0.249 118.452 118.700 0.002 0.000 2.223 50 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 50 N C 1.865 177.390 175.510 0.024 0.000 1.016 50 N CA 0.371 53.430 53.050 0.014 0.000 0.863 50 N CB -0.618 37.869 38.487 -0.001 0.000 0.983 50 N HN 0.252 nan 8.380 nan 0.000 0.429 51 c N 0.162 118.755 118.600 -0.012 0.000 2.466 51 c HA -0.045 4.525 4.570 -0.000 0.000 0.278 51 c C 2.352 176.547 174.090 0.174 0.000 1.288 51 c CA 0.175 56.539 56.329 0.058 0.000 1.722 51 c CB -1.290 41.176 42.510 -0.073 0.000 2.017 51 c HN 0.355 nan 8.230 nan 0.000 0.488 52 Y N 1.485 121.654 120.300 -0.219 0.000 2.274 52 Y HA -0.053 4.497 4.550 0.000 0.000 0.290 52 Y C 2.688 178.517 175.900 -0.119 0.000 1.145 52 Y CA 1.165 59.139 58.100 -0.211 0.000 1.203 52 Y CB -0.718 37.553 38.460 -0.315 0.000 0.984 52 Y HN 0.392 nan 8.280 nan 0.000 0.533 53 R N -0.210 120.336 120.500 0.077 0.000 2.066 53 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 53 R C 1.719 178.002 176.300 -0.030 0.000 1.131 53 R CA 1.432 57.544 56.100 0.019 0.000 0.955 53 R CB -0.454 29.864 30.300 0.029 0.000 0.851 53 R HN 0.258 nan 8.270 nan 0.000 0.432 54 D N 0.727 121.123 120.400 -0.007 0.000 2.158 54 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 54 D C 1.707 177.847 176.300 -0.267 0.000 0.995 54 D CA 1.632 55.592 54.000 -0.066 0.000 0.846 54 D CB -0.106 40.744 40.800 0.084 0.000 0.941 54 D HN 0.271 nan 8.370 nan 0.000 0.456 55 A N 0.440 123.119 122.820 -0.234 0.000 1.930 55 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 55 A C 2.001 179.416 177.584 -0.281 0.000 1.176 55 A CA 0.988 52.788 52.037 -0.394 0.000 0.632 55 A CB -0.194 18.676 19.000 -0.216 0.000 0.819 55 A HN 0.120 nan 8.150 nan 0.000 0.445 56 K N -0.239 120.051 120.400 -0.183 0.000 2.439 56 K HA -0.025 4.295 4.320 -0.000 0.000 0.197 56 K C 0.453 176.968 176.600 -0.142 0.000 1.041 56 K CA 1.199 57.401 56.287 -0.142 0.000 0.970 56 K CB -0.148 32.300 32.500 -0.088 0.000 0.773 56 K HN 0.572 nan 8.250 nan 0.000 0.479 57 N N 0.066 118.667 118.700 -0.166 0.000 2.234 57 N HA 0.125 4.865 4.740 -0.000 0.000 0.227 57 N C -0.829 174.565 175.510 -0.193 0.000 1.151 57 N CA -0.218 52.743 53.050 -0.149 0.000 0.865 57 N CB 0.671 39.093 38.487 -0.109 0.000 1.066 57 N HN -0.010 nan 8.380 nan 0.000 0.515 58 L N 0.892 121.956 121.223 -0.265 0.000 2.326 58 L HA 0.100 4.440 4.340 -0.000 0.000 0.278 58 L C 1.084 177.820 176.870 -0.224 0.000 1.092 58 L CA 0.104 54.757 54.840 -0.312 0.000 0.810 58 L CB 1.250 43.005 42.059 -0.505 0.000 1.153 58 L HN 0.126 nan 8.230 nan 0.000 0.439 59 D N 0.717 121.008 120.400 -0.182 0.000 2.144 59 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 59 D C 1.650 177.865 176.300 -0.142 0.000 0.984 59 D CA 1.461 55.369 54.000 -0.152 0.000 0.834 59 D CB 0.518 41.249 40.800 -0.114 0.000 0.955 59 D HN 0.548 nan 8.370 nan 0.000 0.465 60 S N -1.143 114.481 115.700 -0.127 0.000 2.469 60 S HA -0.110 4.360 4.470 -0.000 0.000 0.238 60 S C 1.568 176.124 174.600 -0.073 0.000 0.998 60 S CA 0.639 58.792 58.200 -0.078 0.000 0.957 60 S CB -0.149 63.014 63.200 -0.063 0.000 0.764 60 S HN 0.431 nan 8.310 nan 0.000 0.514 61 c N 1.973 120.493 118.600 -0.133 0.000 2.881 61 c HA 0.230 4.800 4.570 -0.000 0.000 0.290 61 c C 2.020 176.037 174.090 -0.122 0.000 1.362 61 c CA -1.090 55.173 56.329 -0.109 0.000 1.757 61 c CB -0.985 41.427 42.510 -0.163 0.000 2.265 61 c HN 0.676 nan 8.230 nan 0.000 0.600 62 K N 0.292 120.574 120.400 -0.196 0.000 2.280 62 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 62 K C 0.874 177.271 176.600 -0.338 0.000 1.047 62 K CA 1.644 57.739 56.287 -0.320 0.000 0.942 62 K CB -0.329 31.883 32.500 -0.479 0.000 0.739 62 K HN 0.457 nan 8.250 nan 0.000 0.457 63 F N 1.004 120.930 119.950 -0.040 0.000 2.727 63 F HA 0.194 4.721 4.527 -0.001 0.000 0.302 63 F C 0.519 176.303 175.800 -0.027 0.000 1.097 63 F CA -0.977 57.007 58.000 -0.027 0.000 1.330 63 F CB 0.476 39.464 39.000 -0.019 0.000 1.084 63 F HN -0.052 nan 8.300 nan 0.000 0.578 64 L N 2.527 123.802 121.223 0.088 0.000 2.404 64 L HA 0.258 4.598 4.340 -0.000 0.000 0.277 64 L C -0.001 176.874 176.870 0.010 0.000 1.184 64 L CA -0.244 54.617 54.840 0.036 0.000 1.013 64 L CB -0.182 41.867 42.059 -0.015 0.000 1.318 64 L HN -0.009 nan 8.230 nan 0.000 0.435 65 V N 1.935 121.871 119.914 0.036 0.000 2.192 65 V HA 0.636 4.756 4.120 -0.000 0.000 0.264 65 V C -0.008 176.100 176.094 0.023 0.000 1.155 65 V CA -0.381 61.933 62.300 0.024 0.000 1.005 65 V CB -0.631 31.218 31.823 0.043 0.000 1.201 65 V HN 0.796 nan 8.190 nan 0.000 0.468 66 D N 1.203 121.610 120.400 0.011 0.000 3.000 66 D HA -0.028 4.612 4.640 -0.000 0.000 0.313 66 D C -1.356 174.943 176.300 -0.001 0.000 1.266 66 D CA -0.653 53.358 54.000 0.018 0.000 0.716 66 D CB 1.017 41.838 40.800 0.034 0.000 1.278 66 D HN 0.481 nan 8.370 nan 0.000 0.450 67 N N 0.907 119.620 118.700 0.022 0.000 2.529 67 N HA 0.214 4.954 4.740 -0.000 0.000 0.278 67 N C -1.976 173.494 175.510 -0.066 0.000 1.146 67 N CA -1.034 52.019 53.050 0.006 0.000 0.980 67 N CB 1.709 40.255 38.487 0.099 0.000 1.124 67 N HN 0.006 nan 8.380 nan 0.000 0.458 68 P HA -0.064 nan 4.420 nan 0.000 0.223 68 P C 0.439 177.555 177.300 -0.305 0.000 1.144 68 P CA 0.944 63.752 63.100 -0.487 0.000 0.783 68 P CB -0.043 30.901 31.700 -1.260 0.000 0.771 69 Y N -0.336 119.976 120.300 0.020 0.000 2.497 69 Y HA -0.095 4.455 4.550 0.000 0.000 0.292 69 Y C 2.249 178.198 175.900 0.083 0.000 1.137 69 Y CA 1.350 59.547 58.100 0.162 0.000 1.285 69 Y CB -1.504 37.120 38.460 0.273 0.000 0.991 69 Y HN 0.103 nan 8.280 nan 0.000 0.556 70 T N -2.815 111.849 114.554 0.183 0.000 3.107 70 T HA 0.045 4.394 4.350 -0.000 0.000 0.249 70 T C 0.396 175.142 174.700 0.076 0.000 1.096 70 T CA -0.087 62.093 62.100 0.133 0.000 1.012 70 T CB -0.139 68.795 68.868 0.111 0.000 0.977 70 T HN 0.066 nan 8.240 nan 0.000 0.527 71 E N 1.674 121.895 120.200 0.036 0.000 2.167 71 E HA 0.467 4.817 4.350 -0.000 0.000 0.284 71 E C -0.715 175.866 176.600 -0.032 0.000 1.016 71 E CA -0.262 56.145 56.400 0.012 0.000 0.817 71 E CB 1.100 30.795 29.700 -0.008 0.000 1.080 71 E HN 0.187 nan 8.360 nan 0.000 0.397 72 S N 3.827 119.514 115.700 -0.022 0.000 2.541 72 S HA 0.553 5.023 4.470 -0.000 0.000 0.283 72 S C -1.225 173.346 174.600 -0.049 0.000 1.196 72 S CA -0.567 57.557 58.200 -0.125 0.000 1.062 72 S CB 0.075 63.281 63.200 0.009 0.000 1.009 72 S HN 0.466 nan 8.310 nan 0.000 0.502 73 Y N 0.606 120.901 120.300 -0.008 0.000 2.698 73 Y HA 0.773 5.323 4.550 -0.000 0.000 0.332 73 Y C -0.115 175.808 175.900 0.038 0.000 1.119 73 Y CA -1.584 56.521 58.100 0.008 0.000 1.109 73 Y CB 0.596 39.048 38.460 -0.014 0.000 1.308 73 Y HN 0.404 nan 8.280 nan 0.000 0.499 74 S N 0.987 116.898 115.700 0.351 0.000 2.442 74 S HA 0.644 5.114 4.470 -0.000 0.000 0.297 74 S C -1.367 173.429 174.600 0.326 0.000 1.131 74 S CA -0.419 57.935 58.200 0.257 0.000 1.092 74 S CB -0.281 63.004 63.200 0.143 0.000 0.998 74 S HN 0.791 nan 8.310 nan 0.000 0.478 75 Y N 1.958 122.336 120.300 0.130 0.000 2.655 75 Y HA 0.802 5.352 4.550 -0.000 0.000 0.336 75 Y C -0.971 174.961 175.900 0.054 0.000 1.154 75 Y CA -0.895 57.256 58.100 0.085 0.000 1.055 75 Y CB 1.015 39.553 38.460 0.131 0.000 1.295 75 Y HN 0.592 nan 8.280 nan 0.000 0.465 76 S N 0.937 116.422 115.700 -0.358 0.000 2.556 76 S HA 0.624 5.093 4.470 -0.000 0.000 0.271 76 S C -1.704 172.767 174.600 -0.216 0.000 1.135 76 S CA -0.806 57.111 58.200 -0.472 0.000 0.858 76 S CB 1.221 64.309 63.200 -0.186 0.000 1.114 76 S HN 1.224 nan 8.310 nan 0.000 0.468 77 c N 1.815 120.303 118.600 -0.185 0.000 2.379 77 c HA 0.889 5.459 4.570 -0.000 0.000 0.323 77 c C -0.572 173.512 174.090 -0.010 0.000 1.262 77 c CA 0.135 56.466 56.329 0.004 0.000 1.581 77 c CB 0.441 42.997 42.510 0.078 0.000 2.221 77 c HN 0.917 nan 8.230 nan 0.000 0.497 78 S N 4.693 120.400 115.700 0.012 0.000 2.649 78 S HA 0.413 4.883 4.470 -0.000 0.000 0.274 78 S C -0.216 174.390 174.600 0.011 0.000 1.176 78 S CA -0.421 57.781 58.200 0.004 0.000 0.988 78 S CB 0.929 64.126 63.200 -0.005 0.000 1.071 78 S HN 1.003 nan 8.310 nan 0.000 0.478 79 N N 2.712 121.419 118.700 0.011 0.000 2.725 79 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 79 N C 0.393 175.911 175.510 0.014 0.000 1.031 79 N CA 1.493 54.550 53.050 0.011 0.000 0.720 79 N CB -0.824 37.667 38.487 0.007 0.000 0.930 79 N HN 1.263 nan 8.380 nan 0.000 0.543 80 T N -4.657 109.909 114.554 0.021 0.000 6.157 80 T HA -0.263 4.087 4.350 -0.000 0.000 0.281 80 T C -0.271 174.444 174.700 0.025 0.000 2.039 80 T CA 1.633 63.747 62.100 0.024 0.000 3.312 80 T CB -1.063 67.815 68.868 0.018 0.000 1.589 80 T HN 0.393 nan 8.240 nan 0.000 1.129 81 E N 0.699 120.915 120.200 0.027 0.000 2.092 81 E HA 0.704 5.054 4.350 -0.000 0.000 0.271 81 E C 0.256 176.886 176.600 0.049 0.000 0.919 81 E CA -1.014 55.401 56.400 0.026 0.000 0.760 81 E CB 0.872 30.580 29.700 0.013 0.000 1.106 81 E HN 0.691 nan 8.360 nan 0.000 0.408 82 I N 2.160 122.770 120.570 0.067 0.000 2.441 82 I HA 0.174 4.344 4.170 -0.000 0.000 0.287 82 I C 0.398 176.569 176.117 0.091 0.000 1.049 82 I CA 0.209 61.589 61.300 0.134 0.000 1.381 82 I CB 1.090 39.157 38.000 0.112 0.000 1.409 82 I HN 0.172 nan 8.210 nan 0.000 0.523 83 T N 5.303 119.932 114.554 0.126 0.000 2.809 83 T HA 0.274 4.624 4.350 -0.000 0.000 0.284 83 T C -0.684 174.063 174.700 0.080 0.000 0.992 83 T CA -0.332 61.803 62.100 0.059 0.000 0.957 83 T CB 0.690 69.571 68.868 0.022 0.000 0.942 83 T HN 0.507 nan 8.240 nan 0.000 0.439 84 c N 4.689 123.297 118.600 0.013 0.000 2.373 84 c HA 0.334 4.904 4.570 -0.000 0.000 0.354 84 c C 1.111 175.203 174.090 0.003 0.000 1.249 84 c CA -1.079 55.242 56.329 -0.014 0.000 1.784 84 c CB -1.199 41.240 42.510 -0.118 0.000 2.408 84 c HN 0.850 nan 8.230 nan 0.000 0.542 85 N N 2.360 121.082 118.700 0.037 0.000 2.412 85 N HA -0.038 4.702 4.740 -0.000 0.000 0.258 85 N C 1.064 176.584 175.510 0.016 0.000 1.236 85 N CA 0.528 53.596 53.050 0.029 0.000 0.882 85 N CB 0.768 39.283 38.487 0.046 0.000 1.066 85 N HN 0.622 nan 8.380 nan 0.000 0.465 86 S N 2.722 118.427 115.700 0.008 0.000 2.469 86 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 86 S C 1.286 175.894 174.600 0.013 0.000 0.998 86 S CA 0.938 59.141 58.200 0.005 0.000 0.957 86 S CB -0.138 63.063 63.200 0.002 0.000 0.764 86 S HN 0.703 nan 8.310 nan 0.000 0.514 87 K N 1.663 122.075 120.400 0.021 0.000 2.458 87 K HA 0.118 4.438 4.320 -0.000 0.000 0.194 87 K C -0.227 176.394 176.600 0.034 0.000 1.024 87 K CA -0.069 56.233 56.287 0.025 0.000 1.108 87 K CB 0.030 32.546 32.500 0.027 0.000 0.846 87 K HN 0.094 nan 8.250 nan 0.000 0.518 88 N N 1.718 120.440 118.700 0.037 0.000 2.492 88 N HA -0.027 4.713 4.740 -0.000 0.000 0.262 88 N C -0.358 175.177 175.510 0.041 0.000 1.202 88 N CA 0.179 53.258 53.050 0.049 0.000 0.926 88 N CB 0.511 39.023 38.487 0.042 0.000 1.078 88 N HN 0.182 nan 8.380 nan 0.000 0.454 89 N N 0.401 119.130 118.700 0.050 0.000 2.317 89 N HA 0.125 4.865 4.740 -0.000 0.000 0.245 89 N C 1.042 176.581 175.510 0.049 0.000 1.294 89 N CA -0.236 52.841 53.050 0.045 0.000 0.924 89 N CB 0.287 38.802 38.487 0.047 0.000 1.186 89 N HN 0.567 nan 8.380 nan 0.000 0.495 90 A N 0.032 122.880 122.820 0.047 0.000 1.855 90 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 90 A C 2.487 180.117 177.584 0.076 0.000 1.191 90 A CA 1.509 53.579 52.037 0.056 0.000 0.613 90 A CB -1.216 17.810 19.000 0.042 0.000 0.829 90 A HN 0.772 nan 8.150 nan 0.000 0.442 91 c N -0.372 118.260 118.600 0.052 0.000 2.398 91 c HA -0.164 4.406 4.570 -0.000 0.000 0.276 91 c C 2.695 176.833 174.090 0.081 0.000 1.222 91 c CA 1.912 58.267 56.329 0.044 0.000 1.746 91 c CB -1.306 41.212 42.510 0.015 0.000 2.039 91 c HN 0.681 nan 8.230 nan 0.000 0.470 92 E N 0.885 121.133 120.200 0.080 0.000 2.051 92 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 92 E C 2.390 179.016 176.600 0.044 0.000 0.991 92 E CA 1.719 58.184 56.400 0.110 0.000 0.799 92 E CB -0.615 29.162 29.700 0.128 0.000 0.748 92 E HN 0.719 nan 8.360 nan 0.000 0.449 93 A N 0.032 122.869 122.820 0.029 0.000 1.933 93 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 93 A C 2.108 179.651 177.584 -0.068 0.000 1.175 93 A CA 1.199 53.212 52.037 -0.039 0.000 0.628 93 A CB -0.785 18.207 19.000 -0.013 0.000 0.814 93 A HN 0.304 nan 8.150 nan 0.000 0.444 94 F N 0.744 120.629 119.950 -0.109 0.000 2.075 94 F HA -0.174 4.353 4.527 0.000 0.000 0.297 94 F C 2.027 177.724 175.800 -0.171 0.000 1.113 94 F CA 1.595 59.521 58.000 -0.124 0.000 1.218 94 F CB -0.061 38.876 39.000 -0.104 0.000 0.984 94 F HN 0.136 nan 8.300 nan 0.000 0.472 95 I N -0.274 120.330 120.570 0.057 0.000 2.179 95 I HA -0.331 3.839 4.170 -0.000 0.000 0.242 95 I C 2.940 178.891 176.117 -0.276 0.000 1.088 95 I CA 1.222 62.484 61.300 -0.063 0.000 1.357 95 I CB -2.107 35.892 38.000 -0.001 0.000 1.051 95 I HN 0.373 nan 8.210 nan 0.000 0.409 96 c N 1.516 119.752 118.600 -0.607 0.000 2.401 96 c HA -0.248 4.322 4.570 -0.000 0.000 0.276 96 c C 2.699 176.443 174.090 -0.576 0.000 1.233 96 c CA 1.820 57.460 56.329 -1.148 0.000 1.753 96 c CB -1.572 40.328 42.510 -1.017 0.000 2.029 96 c HN 0.553 nan 8.230 nan 0.000 0.478 97 N N -0.811 117.635 118.700 -0.423 0.000 2.270 97 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 97 N C 1.699 177.013 175.510 -0.327 0.000 1.016 97 N CA 1.715 54.553 53.050 -0.354 0.000 0.870 97 N CB -0.261 37.997 38.487 -0.382 0.000 0.979 97 N HN 0.564 nan 8.380 nan 0.000 0.431 98 c N 0.843 119.242 118.600 -0.335 0.000 2.401 98 c HA -0.114 4.456 4.570 -0.000 0.000 0.276 98 c C 2.072 176.069 174.090 -0.154 0.000 1.233 98 c CA 0.696 56.879 56.329 -0.243 0.000 1.753 98 c CB -0.829 41.588 42.510 -0.154 0.000 2.029 98 c HN 0.502 nan 8.230 nan 0.000 0.478 99 D N 0.547 120.845 120.400 -0.170 0.000 2.075 99 D HA -0.104 4.535 4.640 -0.000 0.000 0.196 99 D C 2.312 178.520 176.300 -0.154 0.000 0.985 99 D CA 1.213 55.090 54.000 -0.205 0.000 0.834 99 D CB -0.611 40.120 40.800 -0.116 0.000 0.987 99 D HN 0.617 nan 8.370 nan 0.000 0.452 100 R N 0.873 121.270 120.500 -0.172 0.000 2.127 100 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 100 R C 1.607 177.824 176.300 -0.138 0.000 1.134 100 R CA 1.141 57.158 56.100 -0.138 0.000 0.975 100 R CB -0.491 29.734 30.300 -0.126 0.000 0.865 100 R HN 0.072 nan 8.270 nan 0.000 0.447 101 N N 1.412 120.024 118.700 -0.145 0.000 2.166 101 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 101 N C 1.786 177.222 175.510 -0.124 0.000 1.019 101 N CA 1.756 54.733 53.050 -0.122 0.000 0.856 101 N CB -0.294 38.118 38.487 -0.126 0.000 0.993 101 N HN 0.425 nan 8.380 nan 0.000 0.426 102 A N 0.637 123.364 122.820 -0.154 0.000 1.929 102 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 102 A C 2.318 179.513 177.584 -0.649 0.000 1.176 102 A CA 1.618 53.490 52.037 -0.275 0.000 0.628 102 A CB -0.689 18.154 19.000 -0.263 0.000 0.816 102 A HN 0.293 nan 8.150 nan 0.000 0.444 103 A N -0.033 122.506 122.820 -0.469 0.000 1.873 103 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 103 A C 2.089 179.498 177.584 -0.293 0.000 1.186 103 A CA 1.471 53.201 52.037 -0.511 0.000 0.616 103 A CB -0.611 18.245 19.000 -0.239 0.000 0.823 103 A HN 0.443 nan 8.150 nan 0.000 0.442 104 I N -0.822 119.646 120.570 -0.169 0.000 2.163 104 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 104 I C 2.697 178.790 176.117 -0.040 0.000 1.085 104 I CA 1.502 62.754 61.300 -0.081 0.000 1.347 104 I CB -0.323 37.640 38.000 -0.062 0.000 1.044 104 I HN 0.550 nan 8.210 nan 0.000 0.408 105 c N 0.563 119.141 118.600 -0.038 0.000 2.413 105 c HA -0.226 4.344 4.570 -0.000 0.000 0.276 105 c C 2.826 177.022 174.090 0.178 0.000 1.236 105 c CA 0.667 57.033 56.329 0.061 0.000 1.735 105 c CB -1.157 41.401 42.510 0.081 0.000 2.031 105 c HN 0.459 nan 8.230 nan 0.000 0.474 106 F N 2.190 122.046 119.950 -0.156 0.000 2.154 106 F HA -0.110 4.417 4.527 -0.000 0.000 0.301 106 F C 2.880 178.631 175.800 -0.081 0.000 1.087 106 F CA 1.734 59.587 58.000 -0.246 0.000 1.274 106 F CB -1.583 36.988 39.000 -0.716 0.000 1.009 106 F HN 0.435 nan 8.300 nan 0.000 0.485 107 S N -0.688 115.090 115.700 0.131 0.000 2.428 107 S HA -0.096 4.374 4.470 -0.000 0.000 0.230 107 S C 1.669 176.325 174.600 0.093 0.000 1.014 107 S CA 0.740 59.001 58.200 0.103 0.000 0.957 107 S CB -0.147 63.081 63.200 0.047 0.000 0.784 107 S HN 0.209 nan 8.310 nan 0.000 0.499 108 K N 1.223 121.672 120.400 0.082 0.000 2.360 108 K HA 0.471 4.791 4.320 -0.000 0.000 0.196 108 K C 0.601 177.247 176.600 0.076 0.000 1.049 108 K CA 0.466 56.793 56.287 0.067 0.000 1.049 108 K CB 0.231 32.758 32.500 0.045 0.000 0.881 108 K HN 0.459 nan 8.250 nan 0.000 0.542 109 A N 3.874 126.752 122.820 0.096 0.000 2.354 109 A HA 0.397 4.717 4.320 -0.000 0.000 0.269 109 A C -2.265 175.381 177.584 0.103 0.000 1.109 109 A CA -1.147 50.942 52.037 0.086 0.000 0.800 109 A CB -0.129 18.914 19.000 0.072 0.000 1.045 109 A HN -0.073 nan 8.150 nan 0.000 0.489 110 P HA 0.124 nan 4.420 nan 0.000 0.275 110 P C -1.245 176.137 177.300 0.136 0.000 1.227 110 P CA 0.211 63.379 63.100 0.112 0.000 0.781 110 P CB 0.303 32.056 31.700 0.088 0.000 0.906 111 Y N 2.946 123.265 120.300 0.031 0.000 2.367 111 Y HA 0.289 4.839 4.550 -0.000 0.000 0.342 111 Y C -0.152 175.797 175.900 0.080 0.000 0.979 111 Y CA -0.337 57.771 58.100 0.013 0.000 1.161 111 Y CB 0.506 38.931 38.460 -0.057 0.000 1.155 111 Y HN 0.312 nan 8.280 nan 0.000 0.503 112 N N 6.191 124.917 118.700 0.043 0.000 2.546 112 N HA 0.183 4.922 4.740 -0.000 0.000 0.238 112 N C 0.578 176.047 175.510 -0.068 0.000 0.984 112 N CA -0.582 52.461 53.050 -0.012 0.000 0.935 112 N CB 1.374 39.786 38.487 -0.125 0.000 1.122 112 N HN 0.611 nan 8.380 nan 0.000 0.510 113 K N 1.338 121.770 120.400 0.053 0.000 2.089 113 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 113 K C 0.771 177.333 176.600 -0.064 0.000 1.048 113 K CA 1.629 57.973 56.287 0.094 0.000 0.926 113 K CB 0.140 32.687 32.500 0.079 0.000 0.714 113 K HN 0.531 nan 8.250 nan 0.000 0.448 114 E N -1.299 118.788 120.200 -0.190 0.000 2.478 114 E HA -0.095 4.255 4.350 -0.000 0.000 0.198 114 E C 0.750 177.209 176.600 -0.234 0.000 1.046 114 E CA 0.966 57.230 56.400 -0.226 0.000 0.870 114 E CB -0.065 29.466 29.700 -0.281 0.000 0.818 114 E HN 0.532 nan 8.360 nan 0.000 0.527 115 H N -0.306 118.560 119.070 -0.340 0.000 2.586 115 H HA 0.188 4.744 4.556 -0.000 0.000 0.273 115 H C 0.365 175.217 175.328 -0.794 0.000 0.997 115 H CA -0.487 55.205 56.048 -0.593 0.000 1.177 115 H CB 0.511 29.829 29.762 -0.739 0.000 1.471 115 H HN -0.077 nan 8.280 nan 0.000 0.538 116 K N 1.918 122.082 120.400 -0.393 0.000 2.326 116 K HA -0.052 4.268 4.320 -0.000 0.000 0.275 116 K C 0.146 176.680 176.600 -0.110 0.000 1.018 116 K CA -0.165 55.999 56.287 -0.205 0.000 0.962 116 K CB 0.350 32.872 32.500 0.036 0.000 0.953 116 K HN 0.349 nan 8.250 nan 0.000 0.475 117 N N 3.121 121.789 118.700 -0.054 0.000 2.650 117 N HA -0.237 4.503 4.740 -0.000 0.000 0.272 117 N C -1.182 174.316 175.510 -0.020 0.000 1.058 117 N CA -0.204 52.837 53.050 -0.014 0.000 0.765 117 N CB -0.340 38.153 38.487 0.010 0.000 0.902 117 N HN 0.342 nan 8.380 nan 0.000 0.551 118 L N 1.642 122.846 121.223 -0.033 0.000 2.418 118 L HA 0.239 4.579 4.340 -0.000 0.000 0.265 118 L C 0.627 177.529 176.870 0.055 0.000 1.143 118 L CA 0.027 54.870 54.840 0.005 0.000 0.809 118 L CB 0.941 42.981 42.059 -0.031 0.000 1.124 118 L HN 0.204 nan 8.230 nan 0.000 0.456 119 D N 1.016 121.496 120.400 0.133 0.000 2.367 119 D HA 0.010 4.650 4.640 -0.000 0.000 0.255 119 D C 0.903 177.246 176.300 0.072 0.000 1.300 119 D CA 0.325 54.379 54.000 0.089 0.000 0.959 119 D CB 0.878 41.723 40.800 0.074 0.000 1.064 119 D HN 0.724 nan 8.370 nan 0.000 0.509 120 T N 1.364 115.927 114.554 0.015 0.000 2.857 120 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 120 T C 1.689 176.363 174.700 -0.045 0.000 1.048 120 T CA 0.621 62.717 62.100 -0.007 0.000 1.139 120 T CB 0.202 69.053 68.868 -0.028 0.000 0.874 120 T HN 0.094 nan 8.240 nan 0.000 0.455 121 K N 1.085 121.445 120.400 -0.066 0.000 2.288 121 K HA 0.193 4.513 4.320 -0.000 0.000 0.201 121 K C 2.178 178.699 176.600 -0.131 0.000 1.048 121 K CA 0.753 56.991 56.287 -0.081 0.000 0.956 121 K CB -0.118 32.342 32.500 -0.067 0.000 0.746 121 K HN 0.344 nan 8.250 nan 0.000 0.461 122 K N -0.794 119.476 120.400 -0.216 0.000 2.067 122 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 122 K C 0.834 177.172 176.600 -0.436 0.000 1.048 122 K CA 1.401 57.428 56.287 -0.433 0.000 0.954 122 K CB -0.021 32.026 32.500 -0.755 0.000 0.737 122 K HN 0.086 nan 8.250 nan 0.000 0.444 123 Y N -0.743 119.535 120.300 -0.036 0.000 2.481 123 Y HA 0.316 4.866 4.550 -0.000 0.000 0.247 123 Y C 0.313 176.186 175.900 -0.046 0.000 1.151 123 Y CA -0.963 57.114 58.100 -0.039 0.000 1.238 123 Y CB 0.182 38.615 38.460 -0.045 0.000 1.179 123 Y HN -0.015 nan 8.280 nan 0.000 0.524 124 c N 0.000 118.631 118.600 0.052 0.000 2.653 124 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 124 c CA 0.000 56.333 56.329 0.007 0.000 1.963 124 c CB 0.000 42.478 42.510 -0.053 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568