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 2qlc_1_D DATA FIRST_RESID 4 DATA SEQUENCE KVKGARDVFE YMKGRIPDET KEHLFVLFLS TKNQILRHET ITIGTLTASL DATA SEQUENCE IHPREIFKAA IRESAHSIIL VHNHPSGDVQ PSNADKQVTS ILKKAGDLLQ DATA SEQUENCE IELLDHVIVG NNDWFSFRDH AL 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.576 176.600 -0.041 0.000 0.988 4 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 4 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 5 V N 6.047 125.929 119.914 -0.053 0.000 2.415 5 V HA 0.091 4.211 4.120 0.000 0.000 0.267 5 V C 0.823 176.894 176.094 -0.038 0.000 1.042 5 V CA -0.135 62.128 62.300 -0.062 0.000 1.000 5 V CB 0.952 32.726 31.823 -0.081 0.000 1.015 5 V HN 0.676 nan 8.190 nan 0.000 0.478 6 K N 3.392 123.770 120.400 -0.036 0.000 2.284 6 K HA 0.317 4.637 4.320 0.000 0.000 0.198 6 K C 0.814 177.402 176.600 -0.020 0.000 1.048 6 K CA 0.740 57.015 56.287 -0.021 0.000 0.987 6 K CB 0.576 33.067 32.500 -0.014 0.000 0.800 6 K HN 0.793 nan 8.250 nan 0.000 0.486 7 G N -1.121 107.652 108.800 -0.046 0.000 2.548 7 G HA2 0.429 4.389 3.960 0.000 0.000 0.301 7 G HA3 0.429 4.389 3.960 0.000 0.000 0.301 7 G C -0.145 174.675 174.900 -0.134 0.000 1.349 7 G CA -0.183 44.888 45.100 -0.049 0.000 0.792 7 G HN -0.066 nan 8.290 nan 0.000 0.481 8 A N -0.477 122.240 122.820 -0.171 0.000 2.067 8 A HA 0.056 4.376 4.320 0.000 0.000 0.219 8 A C 2.151 179.214 177.584 -0.869 0.000 1.158 8 A CA 1.956 53.782 52.037 -0.353 0.000 0.661 8 A CB -0.380 18.558 19.000 -0.104 0.000 0.801 8 A HN 0.646 nan 8.150 nan 0.000 0.452 9 R N 0.068 120.018 120.500 -0.918 0.000 2.081 9 R HA -0.170 4.170 4.340 0.000 0.000 0.235 9 R C 1.114 177.217 176.300 -0.328 0.000 1.131 9 R CA 1.884 57.532 56.100 -0.753 0.000 0.960 9 R CB -0.305 29.838 30.300 -0.261 0.000 0.856 9 R HN 0.411 nan 8.270 nan 0.000 0.436 10 D N -0.112 120.156 120.400 -0.221 0.000 2.178 10 D HA -0.124 4.516 4.640 0.000 0.000 0.201 10 D C 1.915 178.139 176.300 -0.127 0.000 0.980 10 D CA 1.094 55.015 54.000 -0.132 0.000 0.842 10 D CB -0.075 40.665 40.800 -0.100 0.000 0.948 10 D HN 0.132 nan 8.370 nan 0.000 0.472 11 V N 0.881 120.692 119.914 -0.173 0.000 2.323 11 V HA -0.200 3.920 4.120 0.000 0.000 0.244 11 V C 2.144 178.180 176.094 -0.096 0.000 1.041 11 V CA 1.035 63.261 62.300 -0.123 0.000 1.025 11 V CB -0.587 31.168 31.823 -0.114 0.000 0.656 11 V HN 0.056 nan 8.190 nan 0.000 0.451 12 F N 1.760 121.488 119.950 -0.371 0.000 2.120 12 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 12 F C 2.360 178.036 175.800 -0.206 0.000 1.095 12 F CA 2.368 60.163 58.000 -0.341 0.000 1.249 12 F CB -0.263 38.313 39.000 -0.706 0.000 0.995 12 F HN 0.214 nan 8.300 nan 0.000 0.480 13 E N -1.023 119.009 120.200 -0.280 0.000 2.152 13 E HA -0.241 4.109 4.350 0.000 0.000 0.192 13 E C 2.075 178.539 176.600 -0.227 0.000 0.983 13 E CA 1.353 57.577 56.400 -0.293 0.000 0.818 13 E CB -0.781 28.844 29.700 -0.125 0.000 0.758 13 E HN 0.608 nan 8.360 nan 0.000 0.467 14 Y N -0.228 119.910 120.300 -0.271 0.000 2.263 14 Y HA -0.072 4.478 4.550 -0.000 0.000 0.292 14 Y C 1.699 177.407 175.900 -0.320 0.000 1.130 14 Y CA 1.382 59.334 58.100 -0.247 0.000 1.179 14 Y CB 0.056 38.389 38.460 -0.212 0.000 0.998 14 Y HN 0.042 nan 8.280 nan 0.000 0.532 15 M N 0.845 120.254 119.600 -0.318 0.000 2.476 15 M HA -0.057 4.423 4.480 0.000 0.000 0.262 15 M C 0.247 176.265 176.300 -0.470 0.000 1.079 15 M CA 0.832 55.847 55.300 -0.475 0.000 1.104 15 M CB -0.816 31.549 32.600 -0.393 0.000 1.409 15 M HN 0.063 nan 8.290 nan 0.000 0.467 16 K N 0.966 121.100 120.400 -0.443 0.000 2.419 16 K HA 0.183 4.503 4.320 0.000 0.000 0.282 16 K C 1.138 177.556 176.600 -0.303 0.000 1.056 16 K CA 0.619 56.686 56.287 -0.367 0.000 1.035 16 K CB -0.134 32.148 32.500 -0.363 0.000 0.921 16 K HN 0.489 nan 8.250 nan 0.000 0.472 17 G N 3.142 111.799 108.800 -0.239 0.000 2.199 17 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 17 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 17 G C 0.756 175.533 174.900 -0.205 0.000 0.982 17 G CA -0.045 44.941 45.100 -0.189 0.000 0.632 17 G HN 0.658 nan 8.290 nan 0.000 0.529 18 R N -0.333 119.986 120.500 -0.303 0.000 2.393 18 R HA 0.374 4.714 4.340 0.000 0.000 0.244 18 R C 0.597 176.738 176.300 -0.264 0.000 0.920 18 R CA -0.137 55.772 56.100 -0.319 0.000 1.076 18 R CB 0.373 30.332 30.300 -0.568 0.000 1.119 18 R HN 0.432 nan 8.270 nan 0.000 0.524 19 I N 2.567 123.008 120.570 -0.215 0.000 2.301 19 I HA 0.124 4.294 4.170 0.000 0.000 0.292 19 I C -1.468 174.609 176.117 -0.067 0.000 1.046 19 I CA -2.031 59.209 61.300 -0.100 0.000 1.282 19 I CB 1.481 39.473 38.000 -0.013 0.000 1.409 19 I HN -0.213 nan 8.210 nan 0.000 0.484 20 P HA -0.154 nan 4.420 nan 0.000 0.216 20 P C 0.082 177.417 177.300 0.059 0.000 1.150 20 P CA 1.460 64.550 63.100 -0.018 0.000 0.843 20 P CB 0.171 31.871 31.700 -0.000 0.000 0.787 21 D N -1.600 118.886 120.400 0.143 0.000 2.365 21 D HA 0.043 4.683 4.640 0.000 0.000 0.235 21 D C 0.272 176.720 176.300 0.246 0.000 1.368 21 D CA -0.213 53.898 54.000 0.185 0.000 1.001 21 D CB 0.772 41.690 40.800 0.196 0.000 1.364 21 D HN -0.110 nan 8.370 nan 0.000 0.577 22 E N 0.540 120.834 120.200 0.156 0.000 2.267 22 E HA -0.139 4.211 4.350 0.000 0.000 0.197 22 E C 1.678 178.373 176.600 0.159 0.000 0.998 22 E CA 1.487 57.984 56.400 0.161 0.000 0.830 22 E CB 0.352 30.112 29.700 0.101 0.000 0.751 22 E HN 0.584 nan 8.360 nan 0.000 0.491 23 T N -1.201 113.428 114.554 0.124 0.000 3.085 23 T HA 0.018 4.368 4.350 0.000 0.000 0.263 23 T C 0.800 175.544 174.700 0.074 0.000 1.127 23 T CA 0.182 62.335 62.100 0.089 0.000 1.103 23 T CB 0.226 69.132 68.868 0.062 0.000 0.921 23 T HN -0.209 nan 8.240 nan 0.000 0.510 24 K N 1.902 122.354 120.400 0.086 0.000 2.098 24 K HA 0.477 4.797 4.320 0.000 0.000 0.258 24 K C -0.214 176.321 176.600 -0.109 0.000 0.973 24 K CA -0.439 55.825 56.287 -0.039 0.000 0.898 24 K CB 1.484 33.915 32.500 -0.115 0.000 1.057 24 K HN 0.448 nan 8.250 nan 0.000 0.447 25 E N 1.427 121.513 120.200 -0.191 0.000 2.283 25 E HA 0.229 4.579 4.350 0.000 0.000 0.278 25 E C -0.765 175.599 176.600 -0.395 0.000 1.027 25 E CA -0.273 56.063 56.400 -0.107 0.000 0.843 25 E CB 0.708 30.412 29.700 0.007 0.000 1.062 25 E HN 0.381 nan 8.360 nan 0.000 0.401 26 H N 0.456 119.507 119.070 -0.033 0.000 2.928 26 H HA 0.445 5.001 4.556 0.000 0.000 0.371 26 H C -1.173 173.879 175.328 -0.460 0.000 1.186 26 H CA -0.847 55.007 56.048 -0.324 0.000 1.134 26 H CB 1.317 30.677 29.762 -0.671 0.000 1.824 26 H HN 0.306 nan 8.280 nan 0.000 0.554 27 L N 2.015 122.962 121.223 -0.460 0.000 2.329 27 L HA 0.597 4.937 4.340 0.000 0.000 0.279 27 L C -1.596 174.878 176.870 -0.660 0.000 1.014 27 L CA -0.530 53.965 54.840 -0.575 0.000 0.814 27 L CB 0.525 42.334 42.059 -0.417 0.000 1.257 27 L HN 0.472 nan 8.230 nan 0.000 0.424 28 F N 3.851 123.700 119.950 -0.169 0.000 2.532 28 F HA 0.605 5.132 4.527 0.000 0.000 0.321 28 F C -0.388 175.297 175.800 -0.192 0.000 1.089 28 F CA -0.879 57.057 58.000 -0.107 0.000 0.926 28 F CB 2.077 41.023 39.000 -0.090 0.000 1.168 28 F HN 0.015 nan 8.300 nan 0.000 0.459 29 V N 4.486 124.352 119.914 -0.080 0.000 2.350 29 V HA 0.378 4.498 4.120 0.000 0.000 0.285 29 V C -0.302 175.435 176.094 -0.594 0.000 1.014 29 V CA -0.774 61.302 62.300 -0.372 0.000 0.831 29 V CB 1.334 32.858 31.823 -0.498 0.000 1.000 29 V HN 0.544 nan 8.190 nan 0.000 0.433 30 L N 4.978 125.938 121.223 -0.438 0.000 2.276 30 L HA 0.561 4.901 4.340 0.000 0.000 0.286 30 L C -0.788 175.806 176.870 -0.461 0.000 1.061 30 L CA -0.190 54.411 54.840 -0.399 0.000 0.807 30 L CB 0.695 42.593 42.059 -0.267 0.000 1.177 30 L HN 0.437 nan 8.230 nan 0.000 0.429 31 F N 4.013 123.956 119.950 -0.011 0.000 2.405 31 F HA 0.489 5.016 4.527 -0.000 0.000 0.355 31 F C 0.249 176.036 175.800 -0.021 0.000 1.121 31 F CA -0.535 57.457 58.000 -0.013 0.000 1.112 31 F CB 0.897 39.898 39.000 0.001 0.000 1.126 31 F HN 0.208 nan 8.300 nan 0.000 0.481 32 L N 2.946 124.258 121.223 0.149 0.000 2.329 32 L HA 0.548 4.888 4.340 0.000 0.000 0.279 32 L C 0.420 177.366 176.870 0.127 0.000 1.014 32 L CA -0.959 53.934 54.840 0.087 0.000 0.814 32 L CB 1.797 43.884 42.059 0.046 0.000 1.257 32 L HN 0.675 nan 8.230 nan 0.000 0.424 33 S N -0.013 115.738 115.700 0.085 0.000 2.626 33 S HA -0.000 4.470 4.470 0.000 0.000 0.257 33 S C 1.095 175.734 174.600 0.065 0.000 1.288 33 S CA 0.125 58.369 58.200 0.074 0.000 0.980 33 S CB 1.086 64.303 63.200 0.028 0.000 0.975 33 S HN 0.706 nan 8.310 nan 0.000 0.577 34 T N -0.391 114.141 114.554 -0.037 0.000 2.962 34 T HA 0.022 4.372 4.350 0.000 0.000 0.270 34 T C 1.207 175.834 174.700 -0.122 0.000 1.088 34 T CA 1.259 63.214 62.100 -0.241 0.000 1.127 34 T CB -0.541 68.112 68.868 -0.358 0.000 0.883 34 T HN 0.634 nan 8.240 nan 0.000 0.493 35 K N 0.626 120.994 120.400 -0.054 0.000 2.446 35 K HA 0.210 4.530 4.320 0.000 0.000 0.203 35 K C 0.343 176.937 176.600 -0.010 0.000 1.027 35 K CA -0.082 56.187 56.287 -0.031 0.000 1.166 35 K CB 0.225 32.709 32.500 -0.028 0.000 0.869 35 K HN 0.179 nan 8.250 nan 0.000 0.504 36 N N 1.347 120.051 118.700 0.008 0.000 2.741 36 N HA -0.190 4.550 4.740 0.000 0.000 0.250 36 N C -1.203 174.296 175.510 -0.018 0.000 1.115 36 N CA 0.788 53.843 53.050 0.008 0.000 0.724 36 N CB -0.978 37.512 38.487 0.005 0.000 1.090 36 N HN 0.340 nan 8.380 nan 0.000 0.558 37 Q N -0.088 119.704 119.800 -0.014 0.000 2.261 37 Q HA 0.412 4.752 4.340 0.000 0.000 0.252 37 Q C 0.275 176.251 176.000 -0.041 0.000 0.915 37 Q CA -0.427 55.358 55.803 -0.030 0.000 0.915 37 Q CB 1.048 29.779 28.738 -0.011 0.000 1.204 37 Q HN 0.329 nan 8.270 nan 0.000 0.421 38 I N 4.410 124.915 120.570 -0.108 0.000 2.460 38 I HA -0.143 4.027 4.170 0.000 0.000 0.297 38 I C 1.071 177.171 176.117 -0.028 0.000 1.139 38 I CA 0.156 61.363 61.300 -0.154 0.000 1.340 38 I CB -0.023 37.689 38.000 -0.480 0.000 1.444 38 I HN 0.665 nan 8.210 nan 0.000 0.557 39 L N 6.276 127.529 121.223 0.049 0.000 1.971 39 L HA -0.167 4.173 4.340 0.000 0.000 0.215 39 L C 1.323 178.269 176.870 0.128 0.000 1.072 39 L CA 1.728 56.621 54.840 0.089 0.000 0.758 39 L CB -0.386 41.739 42.059 0.110 0.000 0.889 39 L HN 0.722 nan 8.230 nan 0.000 0.433 40 R N -1.862 118.763 120.500 0.208 0.000 2.921 40 R HA 0.350 4.690 4.340 0.000 0.000 0.268 40 R C -1.239 175.257 176.300 0.327 0.000 1.008 40 R CA -0.897 55.356 56.100 0.254 0.000 0.876 40 R CB 0.814 31.228 30.300 0.190 0.000 1.395 40 R HN 0.099 nan 8.270 nan 0.000 0.443 41 H N -0.816 118.385 119.070 0.218 0.000 2.928 41 H HA 0.529 5.085 4.556 0.000 0.000 0.371 41 H C -1.530 173.895 175.328 0.162 0.000 1.186 41 H CA -0.836 55.251 56.048 0.065 0.000 1.134 41 H CB 2.498 32.322 29.762 0.103 0.000 1.824 41 H HN 0.784 nan 8.280 nan 0.000 0.554 42 E N 1.114 121.376 120.200 0.104 0.000 2.195 42 E HA 0.378 4.728 4.350 0.000 0.000 0.271 42 E C -1.110 175.599 176.600 0.181 0.000 0.923 42 E CA -0.736 55.744 56.400 0.133 0.000 0.790 42 E CB 1.730 31.559 29.700 0.216 0.000 1.155 42 E HN 0.607 nan 8.360 nan 0.000 0.402 43 T N 4.958 119.590 114.554 0.130 0.000 2.792 43 T HA 0.436 4.786 4.350 0.000 0.000 0.280 43 T C -0.704 173.965 174.700 -0.052 0.000 0.990 43 T CA -0.608 61.520 62.100 0.047 0.000 0.960 43 T CB 0.424 69.382 68.868 0.149 0.000 0.939 43 T HN 0.312 nan 8.240 nan 0.000 0.439 44 I N 2.879 123.354 120.570 -0.159 0.000 2.418 44 I HA 0.270 4.440 4.170 0.000 0.000 0.287 44 I C 0.750 176.816 176.117 -0.085 0.000 1.008 44 I CA -0.636 60.610 61.300 -0.090 0.000 1.104 44 I CB 1.409 39.357 38.000 -0.088 0.000 1.264 44 I HN 0.516 nan 8.210 nan 0.000 0.438 45 T N 7.870 122.415 114.554 -0.014 0.000 2.851 45 T HA 0.624 4.974 4.350 0.000 0.000 0.298 45 T C -0.159 174.489 174.700 -0.086 0.000 0.977 45 T CA -0.165 61.897 62.100 -0.063 0.000 1.126 45 T CB 0.026 68.886 68.868 -0.015 0.000 0.916 45 T HN 0.519 nan 8.240 nan 0.000 0.529 46 I N 1.763 122.260 120.570 -0.122 0.000 2.934 46 I HA 1.007 5.177 4.170 0.000 0.000 0.306 46 I C 0.152 176.239 176.117 -0.050 0.000 1.110 46 I CA -1.048 60.216 61.300 -0.061 0.000 1.019 46 I CB 2.224 40.208 38.000 -0.027 0.000 1.227 46 I HN 0.776 nan 8.210 nan 0.000 0.434 47 G N 1.333 110.120 108.800 -0.022 0.000 2.500 47 G HA2 0.302 4.263 3.960 0.000 0.000 0.299 47 G HA3 0.302 4.263 3.960 0.000 0.000 0.299 47 G C 0.308 175.206 174.900 -0.003 0.000 1.242 47 G CA 0.197 45.288 45.100 -0.015 0.000 0.859 47 G HN 0.826 nan 8.290 nan 0.000 0.481 48 T N -1.227 113.325 114.554 -0.004 0.000 2.929 48 T HA -0.033 4.317 4.350 0.000 0.000 0.271 48 T C 1.557 176.260 174.700 0.005 0.000 1.085 48 T CA 1.430 63.530 62.100 0.001 0.000 1.125 48 T CB -0.024 68.843 68.868 -0.001 0.000 0.874 48 T HN 0.185 nan 8.240 nan 0.000 0.494 49 L N 1.872 123.096 121.223 0.003 0.000 2.808 49 L HA 0.351 4.691 4.340 0.000 0.000 0.246 49 L C 1.823 178.698 176.870 0.008 0.000 1.153 49 L CA 0.554 55.397 54.840 0.005 0.000 0.956 49 L CB 0.095 42.155 42.059 0.002 0.000 1.270 49 L HN 0.549 nan 8.230 nan 0.000 0.528 50 T N -4.816 109.744 114.554 0.009 0.000 3.223 50 T HA 0.272 4.622 4.350 0.000 0.000 0.259 50 T C 1.735 176.450 174.700 0.025 0.000 1.015 50 T CA 0.452 62.559 62.100 0.012 0.000 0.908 50 T CB 0.280 69.148 68.868 0.001 0.000 1.054 50 T HN 0.077 nan 8.240 nan 0.000 0.567 51 A N 2.569 125.409 122.820 0.032 0.000 1.917 51 A HA -0.120 4.200 4.320 0.000 0.000 0.219 51 A C 2.677 180.307 177.584 0.077 0.000 1.182 51 A CA 2.233 54.300 52.037 0.050 0.000 0.633 51 A CB -1.223 17.808 19.000 0.052 0.000 0.819 51 A HN 0.796 nan 8.150 nan 0.000 0.448 52 S N -0.857 114.881 115.700 0.064 0.000 2.428 52 S HA -0.033 4.437 4.470 0.000 0.000 0.230 52 S C 1.643 176.285 174.600 0.070 0.000 1.014 52 S CA 1.343 59.585 58.200 0.070 0.000 0.957 52 S CB -0.451 62.765 63.200 0.027 0.000 0.784 52 S HN 0.241 nan 8.310 nan 0.000 0.499 53 L N 1.612 122.863 121.223 0.046 0.000 2.156 53 L HA 0.252 4.592 4.340 0.000 0.000 0.208 53 L C 2.192 179.084 176.870 0.038 0.000 1.095 53 L CA 1.294 56.154 54.840 0.034 0.000 0.770 53 L CB -0.617 41.451 42.059 0.014 0.000 0.914 53 L HN 0.644 nan 8.230 nan 0.000 0.439 54 I N -5.285 115.311 120.570 0.043 0.000 3.956 54 I HA 0.128 4.298 4.170 0.000 0.000 0.333 54 I C 1.054 177.195 176.117 0.040 0.000 1.302 54 I CA -0.376 60.936 61.300 0.021 0.000 1.122 54 I CB -0.525 37.476 38.000 0.002 0.000 1.013 54 I HN 0.020 nan 8.210 nan 0.000 0.405 55 H N 4.113 123.189 119.070 0.010 0.000 3.152 55 H HA -0.015 4.541 4.556 0.000 0.000 0.319 55 H C -1.518 173.835 175.328 0.041 0.000 0.994 55 H CA -0.119 55.944 56.048 0.026 0.000 1.370 55 H CB 1.028 30.808 29.762 0.030 0.000 1.322 55 H HN 0.047 nan 8.280 nan 0.000 0.590 56 P HA -0.236 nan 4.420 nan 0.000 0.218 56 P C 1.453 178.960 177.300 0.345 0.000 1.152 56 P CA 2.508 65.658 63.100 0.083 0.000 0.857 56 P CB -0.043 31.657 31.700 0.000 0.000 0.787 57 R N -0.419 120.380 120.500 0.499 0.000 2.090 57 R HA -0.077 4.263 4.340 0.000 0.000 0.228 57 R C 1.760 178.196 176.300 0.227 0.000 1.110 57 R CA 1.245 57.553 56.100 0.347 0.000 0.973 57 R CB -0.910 29.532 30.300 0.237 0.000 0.869 57 R HN 0.059 nan 8.270 nan 0.000 0.440 58 E N 1.374 121.690 120.200 0.193 0.000 2.072 58 E HA -0.082 4.268 4.350 0.000 0.000 0.191 58 E C 2.156 178.801 176.600 0.076 0.000 0.985 58 E CA 1.094 57.558 56.400 0.107 0.000 0.801 58 E CB -0.207 29.545 29.700 0.086 0.000 0.750 58 E HN 0.455 nan 8.360 nan 0.000 0.452 59 I N 0.103 120.692 120.570 0.030 0.000 2.208 59 I HA -0.260 3.910 4.170 0.000 0.000 0.245 59 I C 2.063 178.091 176.117 -0.149 0.000 1.097 59 I CA 1.173 62.407 61.300 -0.111 0.000 1.363 59 I CB -0.259 37.566 38.000 -0.292 0.000 1.051 59 I HN -0.015 nan 8.210 nan 0.000 0.413 60 F N 0.947 120.947 119.950 0.083 0.000 2.367 60 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 60 F C 2.372 178.204 175.800 0.054 0.000 1.094 60 F CA 0.951 58.995 58.000 0.072 0.000 1.409 60 F CB -0.391 38.636 39.000 0.047 0.000 1.064 60 F HN -0.144 nan 8.300 nan 0.000 0.528 61 K N 0.108 120.618 120.400 0.184 0.000 2.057 61 K HA -0.126 4.194 4.320 0.000 0.000 0.207 61 K C 2.330 178.955 176.600 0.042 0.000 1.049 61 K CA 1.176 57.521 56.287 0.096 0.000 0.931 61 K CB -0.394 32.148 32.500 0.070 0.000 0.714 61 K HN 0.200 nan 8.250 nan 0.000 0.440 62 A N 1.348 124.197 122.820 0.047 0.000 1.877 62 A HA -0.155 4.165 4.320 0.000 0.000 0.216 62 A C 2.360 179.845 177.584 -0.166 0.000 1.186 62 A CA 1.950 53.983 52.037 -0.008 0.000 0.620 62 A CB -0.841 18.257 19.000 0.164 0.000 0.822 62 A HN 0.343 nan 8.150 nan 0.000 0.443 63 A N -0.211 122.639 122.820 0.051 0.000 1.908 63 A HA -0.113 4.207 4.320 0.000 0.000 0.218 63 A C 2.136 179.710 177.584 -0.018 0.000 1.181 63 A CA 1.638 53.712 52.037 0.062 0.000 0.627 63 A CB -0.620 18.520 19.000 0.233 0.000 0.818 63 A HN 0.502 nan 8.150 nan 0.000 0.445 64 I N -1.084 119.511 120.570 0.042 0.000 2.252 64 I HA -0.232 3.938 4.170 0.000 0.000 0.245 64 I C 2.699 178.787 176.117 -0.048 0.000 1.102 64 I CA 1.540 62.852 61.300 0.020 0.000 1.385 64 I CB -0.275 37.755 38.000 0.049 0.000 1.064 64 I HN 0.358 nan 8.210 nan 0.000 0.414 65 R N 0.925 121.374 120.500 -0.086 0.000 2.096 65 R HA -0.173 4.167 4.340 0.000 0.000 0.235 65 R C 1.530 177.728 176.300 -0.171 0.000 1.127 65 R CA 1.351 57.384 56.100 -0.112 0.000 0.968 65 R CB -0.012 30.220 30.300 -0.114 0.000 0.861 65 R HN 0.303 nan 8.270 nan 0.000 0.440 66 E N 0.238 120.260 120.200 -0.298 0.000 2.489 66 E HA 0.032 4.382 4.350 0.000 0.000 0.193 66 E C 0.061 176.552 176.600 -0.180 0.000 1.057 66 E CA 0.112 56.304 56.400 -0.347 0.000 0.866 66 E CB 0.449 29.669 29.700 -0.800 0.000 0.916 66 E HN 0.187 nan 8.360 nan 0.000 0.500 67 S N -0.028 115.609 115.700 -0.105 0.000 3.533 67 S HA -0.232 4.238 4.470 0.000 0.000 0.347 67 S C 0.371 174.981 174.600 0.016 0.000 1.101 67 S CA 0.492 58.676 58.200 -0.028 0.000 1.009 67 S CB -1.399 61.789 63.200 -0.019 0.000 0.916 67 S HN 0.508 nan 8.310 nan 0.000 0.496 68 A N 0.399 123.229 122.820 0.016 0.000 2.440 68 A HA 0.384 4.704 4.320 0.000 0.000 0.251 68 A C 1.049 178.722 177.584 0.149 0.000 1.089 68 A CA 0.250 52.355 52.037 0.114 0.000 0.779 68 A CB 0.146 19.271 19.000 0.207 0.000 1.022 68 A HN 0.651 nan 8.150 nan 0.000 0.492 69 H N 1.800 120.916 119.070 0.077 0.000 2.372 69 H HA 0.007 4.563 4.556 0.000 0.000 0.301 69 H C 0.852 176.234 175.328 0.091 0.000 1.065 69 H CA 1.682 57.770 56.048 0.068 0.000 1.364 69 H CB 0.410 30.199 29.762 0.045 0.000 1.406 69 H HN 0.795 nan 8.280 nan 0.000 0.521 70 S N -0.264 115.471 115.700 0.058 0.000 2.794 70 S HA 0.566 5.036 4.470 0.000 0.000 0.299 70 S C -0.495 174.161 174.600 0.093 0.000 1.179 70 S CA -0.510 57.708 58.200 0.031 0.000 0.838 70 S CB 2.170 65.380 63.200 0.017 0.000 1.206 70 S HN 0.359 nan 8.310 nan 0.000 0.523 71 I N -2.008 118.595 120.570 0.056 0.000 3.095 71 I HA 0.754 4.924 4.170 0.000 0.000 0.310 71 I C -1.690 174.398 176.117 -0.048 0.000 1.196 71 I CA -1.489 59.800 61.300 -0.018 0.000 0.985 71 I CB 1.978 39.923 38.000 -0.091 0.000 1.250 71 I HN 0.690 nan 8.210 nan 0.000 0.446 72 I N 3.487 123.995 120.570 -0.104 0.000 2.533 72 I HA 0.397 4.567 4.170 0.000 0.000 0.290 72 I C -1.177 174.882 176.117 -0.095 0.000 1.056 72 I CA -0.747 60.512 61.300 -0.068 0.000 1.057 72 I CB 2.257 40.225 38.000 -0.054 0.000 1.240 72 I HN 0.454 nan 8.210 nan 0.000 0.423 73 L N 7.771 128.963 121.223 -0.051 0.000 2.312 73 L HA 0.650 4.990 4.340 0.000 0.000 0.281 73 L C -0.769 176.208 176.870 0.179 0.000 1.070 73 L CA -0.123 54.681 54.840 -0.060 0.000 0.805 73 L CB 1.474 43.369 42.059 -0.274 0.000 1.174 73 L HN 0.329 nan 8.230 nan 0.000 0.434 74 V N 3.842 123.847 119.914 0.150 0.000 2.760 74 V HA 0.444 4.564 4.120 0.000 0.000 0.309 74 V C -1.062 175.184 176.094 0.253 0.000 1.077 74 V CA -0.743 61.726 62.300 0.282 0.000 0.910 74 V CB 1.793 33.739 31.823 0.205 0.000 1.008 74 V HN 0.748 nan 8.190 nan 0.000 0.424 75 H N 3.085 122.351 119.070 0.326 0.000 2.524 75 H HA 0.521 5.077 4.556 -0.000 0.000 0.353 75 H C -0.002 175.458 175.328 0.220 0.000 1.136 75 H CA -0.648 55.551 56.048 0.252 0.000 1.193 75 H CB 1.460 31.308 29.762 0.142 0.000 1.558 75 H HN 0.761 nan 8.280 nan 0.000 0.515 76 N N 1.733 120.703 118.700 0.450 0.000 2.473 76 N HA 0.073 4.813 4.740 0.000 0.000 0.291 76 N C -0.981 174.740 175.510 0.352 0.000 1.083 76 N CA -0.537 52.724 53.050 0.353 0.000 0.951 76 N CB 1.147 39.893 38.487 0.431 0.000 1.164 76 N HN 0.567 nan 8.380 nan 0.000 0.480 77 H N 1.688 120.887 119.070 0.215 0.000 2.673 77 H HA 0.325 4.881 4.556 -0.000 0.000 0.293 77 H C -1.489 173.913 175.328 0.123 0.000 1.065 77 H CA -2.071 54.063 56.048 0.143 0.000 1.236 77 H CB 1.395 31.219 29.762 0.103 0.000 1.389 77 H HN 0.479 nan 8.280 nan 0.000 0.481 78 P HA -0.151 nan 4.420 nan 0.000 0.215 78 P C 1.589 178.951 177.300 0.103 0.000 1.157 78 P CA 1.264 64.451 63.100 0.145 0.000 0.874 78 P CB 0.465 32.228 31.700 0.106 0.000 0.790 79 S N -1.772 113.968 115.700 0.067 0.000 2.402 79 S HA -0.042 4.428 4.470 0.000 0.000 0.233 79 S C 1.741 176.375 174.600 0.056 0.000 1.030 79 S CA 1.674 59.896 58.200 0.036 0.000 1.003 79 S CB -1.053 62.140 63.200 -0.012 0.000 0.813 79 S HN 0.441 nan 8.310 nan 0.000 0.477 80 G N 0.803 109.662 108.800 0.099 0.000 2.184 80 G HA2 -0.187 3.773 3.960 0.000 0.000 0.206 80 G HA3 -0.187 3.773 3.960 0.000 0.000 0.206 80 G C -0.306 174.655 174.900 0.103 0.000 0.995 80 G CA 0.029 45.196 45.100 0.112 0.000 0.651 80 G HN 0.515 nan 8.290 nan 0.000 0.511 81 D N 0.482 120.933 120.400 0.086 0.000 2.198 81 D HA 0.515 5.155 4.640 0.000 0.000 0.245 81 D C 1.429 177.826 176.300 0.161 0.000 1.079 81 D CA 0.245 54.288 54.000 0.072 0.000 0.854 81 D CB 1.670 42.476 40.800 0.011 0.000 1.148 81 D HN 0.652 nan 8.370 nan 0.000 0.456 82 V N 1.319 121.306 119.914 0.122 0.000 3.421 82 V HA 0.311 4.431 4.120 0.000 0.000 0.316 82 V C 0.251 176.336 176.094 -0.015 0.000 1.347 82 V CA -0.368 62.014 62.300 0.136 0.000 1.183 82 V CB -0.513 31.385 31.823 0.126 0.000 1.092 82 V HN 0.358 nan 8.190 nan 0.000 0.433 83 Q N 3.281 123.025 119.800 -0.093 0.000 2.274 83 Q HA 0.480 4.820 4.340 0.000 0.000 0.256 83 Q C -2.489 173.317 176.000 -0.323 0.000 0.927 83 Q CA -2.041 53.546 55.803 -0.360 0.000 0.939 83 Q CB 1.464 30.050 28.738 -0.253 0.000 1.201 83 Q HN 0.414 nan 8.270 nan 0.000 0.426 84 P HA 0.059 nan 4.420 nan 0.000 0.275 84 P C -0.639 176.563 177.300 -0.164 0.000 1.227 84 P CA -0.209 62.732 63.100 -0.265 0.000 0.781 84 P CB 1.117 32.602 31.700 -0.358 0.000 0.906 85 S N 2.403 118.070 115.700 -0.056 0.000 2.633 85 S HA 0.100 4.570 4.470 0.000 0.000 0.257 85 S C 1.219 175.807 174.600 -0.020 0.000 1.265 85 S CA -0.359 57.811 58.200 -0.050 0.000 0.980 85 S CB 0.050 63.226 63.200 -0.040 0.000 1.017 85 S HN 0.411 nan 8.310 nan 0.000 0.577 86 N N 0.758 119.449 118.700 -0.014 0.000 2.250 86 N HA -0.004 4.736 4.740 0.000 0.000 0.181 86 N C 2.049 177.579 175.510 0.034 0.000 1.017 86 N CA 1.183 54.239 53.050 0.009 0.000 0.866 86 N CB -1.043 37.444 38.487 -0.001 0.000 0.985 86 N HN 0.759 nan 8.380 nan 0.000 0.429 87 A N 1.979 124.811 122.820 0.020 0.000 1.917 87 A HA -0.196 4.124 4.320 0.000 0.000 0.219 87 A C 1.792 179.403 177.584 0.043 0.000 1.182 87 A CA 1.712 53.763 52.037 0.023 0.000 0.633 87 A CB -0.460 18.544 19.000 0.005 0.000 0.819 87 A HN 0.127 nan 8.150 nan 0.000 0.448 88 D N -0.226 120.211 120.400 0.061 0.000 2.104 88 D HA -0.150 4.490 4.640 0.000 0.000 0.194 88 D C 1.927 178.363 176.300 0.228 0.000 0.994 88 D CA 1.601 55.676 54.000 0.125 0.000 0.830 88 D CB -0.322 40.575 40.800 0.162 0.000 0.959 88 D HN 0.530 nan 8.370 nan 0.000 0.452 89 K N 0.201 120.759 120.400 0.264 0.000 2.057 89 K HA -0.135 4.185 4.320 0.000 0.000 0.207 89 K C 2.194 178.903 176.600 0.181 0.000 1.049 89 K CA 0.873 57.360 56.287 0.334 0.000 0.931 89 K CB 0.050 32.684 32.500 0.222 0.000 0.714 89 K HN 0.053 nan 8.250 nan 0.000 0.440 90 Q N 0.497 120.359 119.800 0.103 0.000 2.050 90 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 90 Q C 2.330 178.346 176.000 0.027 0.000 0.980 90 Q CA 1.049 56.886 55.803 0.057 0.000 0.840 90 Q CB -0.707 28.053 28.738 0.037 0.000 0.898 90 Q HN 0.115 nan 8.270 nan 0.000 0.424 91 V N 0.914 120.835 119.914 0.012 0.000 2.252 91 V HA -0.300 3.820 4.120 0.000 0.000 0.249 91 V C 2.598 178.647 176.094 -0.075 0.000 1.056 91 V CA 2.406 64.687 62.300 -0.032 0.000 1.022 91 V CB -0.903 30.902 31.823 -0.030 0.000 0.641 91 V HN 0.538 nan 8.190 nan 0.000 0.445 92 T N -0.550 113.937 114.554 -0.112 0.000 2.788 92 T HA -0.175 4.175 4.350 0.000 0.000 0.268 92 T C 2.053 176.704 174.700 -0.081 0.000 1.044 92 T CA 2.343 64.311 62.100 -0.219 0.000 1.139 92 T CB -0.317 68.242 68.868 -0.515 0.000 0.867 92 T HN 0.730 nan 8.240 nan 0.000 0.454 93 S N 0.809 116.510 115.700 0.001 0.000 2.387 93 S HA 0.042 4.512 4.470 0.000 0.000 0.226 93 S C 2.080 176.689 174.600 0.016 0.000 1.026 93 S CA 1.002 59.224 58.200 0.035 0.000 0.972 93 S CB -0.742 62.500 63.200 0.070 0.000 0.814 93 S HN 0.609 nan 8.310 nan 0.000 0.477 94 I N 0.880 121.450 120.570 0.000 0.000 2.286 94 I HA -0.137 4.033 4.170 0.000 0.000 0.248 94 I C 2.487 178.604 176.117 -0.001 0.000 1.115 94 I CA 1.008 62.302 61.300 -0.010 0.000 1.392 94 I CB -0.335 37.646 38.000 -0.032 0.000 1.065 94 I HN 0.273 nan 8.210 nan 0.000 0.418 95 L N 0.812 122.036 121.223 0.002 0.000 2.056 95 L HA -0.174 4.166 4.340 0.000 0.000 0.207 95 L C 2.439 179.387 176.870 0.129 0.000 1.078 95 L CA 1.820 56.708 54.840 0.079 0.000 0.749 95 L CB -0.706 41.350 42.059 -0.005 0.000 0.901 95 L HN 0.055 nan 8.230 nan 0.000 0.433 96 K N -0.133 120.301 120.400 0.055 0.000 2.026 96 K HA -0.250 4.070 4.320 0.000 0.000 0.208 96 K C 2.257 178.870 176.600 0.022 0.000 1.048 96 K CA 1.498 57.819 56.287 0.057 0.000 0.929 96 K CB -0.066 32.459 32.500 0.042 0.000 0.713 96 K HN 0.106 nan 8.250 nan 0.000 0.439 97 K N 0.688 121.093 120.400 0.008 0.000 2.063 97 K HA -0.076 4.244 4.320 0.000 0.000 0.208 97 K C 1.817 178.379 176.600 -0.064 0.000 1.048 97 K CA 1.674 57.951 56.287 -0.017 0.000 0.928 97 K CB -0.526 31.970 32.500 -0.006 0.000 0.713 97 K HN 0.223 nan 8.250 nan 0.000 0.442 98 A N -0.405 122.371 122.820 -0.073 0.000 1.930 98 A HA 0.024 4.344 4.320 0.000 0.000 0.217 98 A C 2.369 179.637 177.584 -0.526 0.000 1.175 98 A CA 1.698 53.614 52.037 -0.202 0.000 0.627 98 A CB -1.077 17.871 19.000 -0.088 0.000 0.815 98 A HN 0.447 nan 8.150 nan 0.000 0.443 99 G N -0.136 108.379 108.800 -0.476 0.000 2.408 99 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 99 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 99 G C 1.114 175.844 174.900 -0.284 0.000 1.150 99 G CA 1.143 45.916 45.100 -0.546 0.000 0.776 99 G HN 0.434 nan 8.290 nan 0.000 0.542 100 D N 0.428 120.733 120.400 -0.159 0.000 2.104 100 D HA -0.102 4.538 4.640 0.000 0.000 0.194 100 D C 2.514 178.739 176.300 -0.125 0.000 0.994 100 D CA 0.517 54.453 54.000 -0.106 0.000 0.830 100 D CB -0.357 40.408 40.800 -0.058 0.000 0.959 100 D HN 0.107 nan 8.370 nan 0.000 0.452 101 L N 0.273 121.407 121.223 -0.150 0.000 2.013 101 L HA -0.181 4.159 4.340 0.000 0.000 0.212 101 L C 2.092 178.874 176.870 -0.146 0.000 1.073 101 L CA 1.315 56.076 54.840 -0.132 0.000 0.753 101 L CB -0.705 41.272 42.059 -0.136 0.000 0.890 101 L HN 0.100 nan 8.230 nan 0.000 0.432 102 L N -0.966 120.117 121.223 -0.234 0.000 2.554 102 L HA 0.030 4.370 4.340 0.000 0.000 0.226 102 L C 1.048 177.833 176.870 -0.141 0.000 1.137 102 L CA 0.588 55.305 54.840 -0.205 0.000 0.863 102 L CB -1.008 40.855 42.059 -0.327 0.000 0.985 102 L HN 0.436 nan 8.230 nan 0.000 0.451 103 Q N -0.360 119.358 119.800 -0.136 0.000 2.475 103 Q HA -0.214 4.126 4.340 0.000 0.000 0.280 103 Q C -0.369 175.567 176.000 -0.107 0.000 1.234 103 Q CA 0.549 56.295 55.803 -0.096 0.000 0.873 103 Q CB -1.718 26.985 28.738 -0.057 0.000 1.256 103 Q HN 0.393 nan 8.270 nan 0.000 0.475 104 I N 0.658 121.163 120.570 -0.108 0.000 2.420 104 I HA 0.216 4.386 4.170 0.000 0.000 0.282 104 I C 0.327 176.476 176.117 0.054 0.000 1.019 104 I CA -0.469 60.818 61.300 -0.021 0.000 1.130 104 I CB 1.444 39.536 38.000 0.153 0.000 1.262 104 I HN 0.104 nan 8.210 nan 0.000 0.454 105 E N 5.537 125.730 120.200 -0.012 0.000 2.316 105 E HA 0.183 4.533 4.350 0.000 0.000 0.275 105 E C -0.784 175.875 176.600 0.098 0.000 1.029 105 E CA -0.834 55.583 56.400 0.028 0.000 0.871 105 E CB 1.204 30.898 29.700 -0.011 0.000 1.022 105 E HN 0.421 nan 8.360 nan 0.000 0.418 106 L N 6.237 127.534 121.223 0.123 0.000 2.433 106 L HA 0.088 4.428 4.340 0.000 0.000 0.284 106 L C 0.201 177.110 176.870 0.064 0.000 1.120 106 L CA 0.313 55.211 54.840 0.096 0.000 0.879 106 L CB 0.549 42.665 42.059 0.096 0.000 1.232 106 L HN 0.769 nan 8.230 nan 0.000 0.454 107 L N 3.186 124.440 121.223 0.051 0.000 2.209 107 L HA 0.268 4.608 4.340 0.000 0.000 0.207 107 L C 0.277 177.190 176.870 0.072 0.000 1.094 107 L CA 1.049 55.921 54.840 0.054 0.000 0.790 107 L CB -0.145 41.939 42.059 0.042 0.000 0.932 107 L HN 0.809 nan 8.230 nan 0.000 0.447 108 D N -3.452 116.994 120.400 0.076 0.000 2.653 108 D HA 0.190 4.830 4.640 0.000 0.000 0.258 108 D C -1.637 174.756 176.300 0.155 0.000 1.252 108 D CA -0.549 53.529 54.000 0.130 0.000 0.777 108 D CB 0.958 41.833 40.800 0.124 0.000 1.339 108 D HN -0.111 nan 8.370 nan 0.000 0.422 109 H N 0.694 119.808 119.070 0.074 0.000 2.589 109 H HA 0.640 5.196 4.556 0.000 0.000 0.335 109 H C -1.482 174.016 175.328 0.284 0.000 1.019 109 H CA -0.475 55.592 56.048 0.033 0.000 1.213 109 H CB 0.855 30.390 29.762 -0.380 0.000 1.472 109 H HN 0.045 nan 8.280 nan 0.000 0.508 110 V N 7.426 127.518 119.914 0.297 0.000 2.417 110 V HA 0.326 4.446 4.120 0.000 0.000 0.291 110 V C 0.441 176.637 176.094 0.170 0.000 1.024 110 V CA -0.746 61.698 62.300 0.240 0.000 0.861 110 V CB 1.365 33.310 31.823 0.204 0.000 0.985 110 V HN 0.666 nan 8.190 nan 0.000 0.436 111 I N 5.468 126.132 120.570 0.156 0.000 2.385 111 I HA 0.578 4.748 4.170 0.000 0.000 0.294 111 I C -0.107 176.111 176.117 0.168 0.000 0.988 111 I CA -0.682 60.652 61.300 0.057 0.000 1.265 111 I CB 1.741 39.671 38.000 -0.116 0.000 1.388 111 I HN 0.546 nan 8.210 nan 0.000 0.480 112 V N 2.288 122.296 119.914 0.156 0.000 2.823 112 V HA 1.040 5.160 4.120 0.000 0.000 0.312 112 V C -0.152 176.077 176.094 0.225 0.000 1.072 112 V CA -0.078 62.380 62.300 0.262 0.000 0.937 112 V CB 1.432 33.429 31.823 0.289 0.000 1.013 112 V HN 0.930 nan 8.190 nan 0.000 0.430 113 G N 2.447 111.410 108.800 0.273 0.000 3.551 113 G HA2 0.169 4.129 3.960 0.000 0.000 0.174 113 G HA3 0.169 4.129 3.960 0.000 0.000 0.174 113 G C 0.318 175.358 174.900 0.234 0.000 1.280 113 G CA 0.399 45.640 45.100 0.235 0.000 1.236 113 G HN 0.750 nan 8.290 nan 0.000 0.731 114 N N 0.095 118.911 118.700 0.193 0.000 2.006 114 N HA -0.100 4.640 4.740 0.000 0.000 0.196 114 N C 0.874 176.521 175.510 0.229 0.000 1.070 114 N CA 1.927 55.077 53.050 0.167 0.000 0.859 114 N CB 0.012 38.568 38.487 0.116 0.000 1.060 114 N HN 0.355 nan 8.380 nan 0.000 0.424 115 N N 0.141 118.982 118.700 0.236 0.000 2.628 115 N HA 0.191 4.931 4.740 0.000 0.000 0.299 115 N C -2.285 173.305 175.510 0.133 0.000 1.834 115 N CA -0.245 53.004 53.050 0.332 0.000 0.871 115 N CB 0.128 38.742 38.487 0.211 0.000 1.377 115 N HN 0.121 nan 8.380 nan 0.000 0.493 116 D N 0.507 120.979 120.400 0.121 0.000 2.927 116 D HA 0.411 5.051 4.640 0.000 0.000 0.219 116 D C -1.129 175.198 176.300 0.044 0.000 1.248 116 D CA -0.266 53.685 54.000 -0.081 0.000 0.861 116 D CB 1.310 42.105 40.800 -0.008 0.000 1.677 116 D HN 0.165 nan 8.370 nan 0.000 0.511 117 W N 2.771 123.898 121.300 -0.288 0.000 2.864 117 W HA 0.710 5.370 4.660 -0.000 0.000 0.343 117 W C -1.557 174.974 176.519 0.020 0.000 1.109 117 W CA -1.437 55.848 57.345 -0.099 0.000 1.192 117 W CB 0.235 29.599 29.460 -0.159 0.000 1.426 117 W HN 0.318 nan 8.180 nan 0.000 0.529 118 F N 2.341 122.364 119.950 0.123 0.000 2.529 118 F HA 0.507 5.034 4.527 0.000 0.000 0.320 118 F C -0.624 175.283 175.800 0.177 0.000 1.118 118 F CA -0.603 57.401 58.000 0.006 0.000 0.915 118 F CB 1.994 40.899 39.000 -0.159 0.000 1.161 118 F HN 0.304 nan 8.300 nan 0.000 0.445 119 S N 6.105 121.615 115.700 -0.317 0.000 2.498 119 S HA 0.315 4.785 4.470 0.000 0.000 0.324 119 S C 0.769 175.312 174.600 -0.094 0.000 1.071 119 S CA -0.494 57.726 58.200 0.033 0.000 1.113 119 S CB 0.110 63.453 63.200 0.239 0.000 0.976 119 S HN 0.667 nan 8.310 nan 0.000 0.462 120 F N 3.796 123.773 119.950 0.046 0.000 2.091 120 F HA -0.061 4.466 4.527 0.000 0.000 0.299 120 F C 2.625 178.491 175.800 0.111 0.000 1.103 120 F CA 1.749 59.851 58.000 0.170 0.000 1.228 120 F CB -0.257 38.897 39.000 0.257 0.000 0.984 120 F HN 0.587 nan 8.300 nan 0.000 0.477 121 R N 0.439 121.114 120.500 0.293 0.000 2.105 121 R HA -0.184 4.156 4.340 0.000 0.000 0.239 121 R C 1.523 177.875 176.300 0.086 0.000 1.135 121 R CA 2.039 58.243 56.100 0.172 0.000 0.967 121 R CB -0.450 29.933 30.300 0.139 0.000 0.861 121 R HN 0.204 nan 8.270 nan 0.000 0.442 122 D N -0.748 119.678 120.400 0.042 0.000 2.277 122 D HA -0.074 4.566 4.640 0.000 0.000 0.208 122 D C 0.695 176.847 176.300 -0.247 0.000 0.962 122 D CA 0.921 54.872 54.000 -0.081 0.000 0.865 122 D CB -0.082 40.672 40.800 -0.076 0.000 0.939 122 D HN 0.420 nan 8.370 nan 0.000 0.510 123 H N 0.028 118.978 119.070 -0.199 0.000 2.568 123 H HA 0.409 4.965 4.556 0.000 0.000 0.302 123 H C 0.817 176.123 175.328 -0.037 0.000 1.065 123 H CA 0.210 56.164 56.048 -0.157 0.000 1.140 123 H CB 0.294 29.912 29.762 -0.239 0.000 1.474 123 H HN -0.027 nan 8.280 nan 0.000 0.545 124 A N 0.944 123.797 122.820 0.055 0.000 2.750 124 A HA -0.233 4.087 4.320 0.000 0.000 0.298 124 A C 0.572 178.228 177.584 0.121 0.000 1.500 124 A CA 0.585 52.666 52.037 0.073 0.000 0.891 124 A CB -2.307 16.716 19.000 0.039 0.000 0.972 124 A HN 0.405 nan 8.150 nan 0.000 0.531 125 L N 0.000 121.333 121.223 0.184 0.000 2.949 125 L HA 0.000 4.340 4.340 0.000 0.000 0.249 125 L CA 0.000 54.990 54.840 0.250 0.000 0.813 125 L CB 0.000 42.248 42.059 0.316 0.000 0.961 125 L HN 0.000 nan 8.230 nan 0.000 0.502