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 2fta_1_D DATA FIRST_RESID 3 DATA SEQUENCE cSVDIQGNDQ MQFNTNAITV DKScKQFTVN LSHPGNLPKN VMGHNWVLST DATA SEQUENCE AADMQGVVTD GMASGLDKDY LKPDDSRVIA HTKLIGSGEK DSVTFDVSKL DATA SEQUENCE KEGEQYMFFC TPHPFMKGTL TL 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 173.830 174.090 -0.433 0.000 1.270 3 c CA 0.000 56.322 56.329 -0.011 0.000 1.963 3 c CB 0.000 42.504 42.510 -0.011 0.000 2.134 4 S N -0.596 114.800 115.700 -0.505 0.000 2.671 4 S HA 0.910 5.385 4.470 0.007 0.000 0.277 4 S C -1.499 172.760 174.600 -0.569 0.000 1.165 4 S CA -0.645 57.052 58.200 -0.838 0.000 0.822 4 S CB 2.243 65.141 63.200 -0.503 0.000 1.150 4 S HN 0.982 nan 8.310 nan 0.000 0.479 5 V N 0.721 120.295 119.914 -0.567 0.000 2.969 5 V HA 0.529 4.653 4.120 0.007 0.000 0.304 5 V C -2.194 173.698 176.094 -0.337 0.000 1.192 5 V CA -0.595 61.517 62.300 -0.313 0.000 0.962 5 V CB 2.198 33.922 31.823 -0.164 0.000 1.045 5 V HN 1.049 nan 8.190 nan 0.000 0.428 6 D N 5.934 126.193 120.400 -0.234 0.000 2.349 6 D HA 0.493 5.137 4.640 0.007 0.000 0.232 6 D C -0.458 175.726 176.300 -0.194 0.000 1.071 6 D CA 0.240 54.113 54.000 -0.211 0.000 0.832 6 D CB 2.325 43.041 40.800 -0.140 0.000 1.086 6 D HN 0.624 nan 8.370 nan 0.000 0.504 7 I N 1.012 121.436 120.570 -0.244 0.000 2.569 7 I HA 0.256 4.430 4.170 0.007 0.000 0.296 7 I C -1.109 174.952 176.117 -0.092 0.000 1.028 7 I CA -0.578 60.590 61.300 -0.220 0.000 1.082 7 I CB 1.643 39.370 38.000 -0.456 0.000 1.264 7 I HN 0.098 nan 8.210 nan 0.000 0.429 8 Q N 4.977 124.793 119.800 0.025 0.000 2.365 8 Q HA 0.583 4.928 4.340 0.007 0.000 0.269 8 Q C -0.684 175.458 176.000 0.236 0.000 1.061 8 Q CA -0.929 54.942 55.803 0.113 0.000 0.816 8 Q CB 2.347 31.139 28.738 0.090 0.000 1.325 8 Q HN 0.822 nan 8.270 nan 0.000 0.446 9 G N 1.879 110.781 108.800 0.170 0.000 2.502 9 G HA2 0.396 4.361 3.960 0.007 0.000 0.311 9 G HA3 0.396 4.361 3.960 0.007 0.000 0.311 9 G C -0.586 174.223 174.900 -0.152 0.000 1.270 9 G CA -0.496 44.536 45.100 -0.113 0.000 0.948 9 G HN 0.642 nan 8.290 nan 0.000 0.487 10 N N 0.812 119.467 118.700 -0.075 0.000 2.538 10 N HA 0.266 5.010 4.740 0.007 0.000 0.292 10 N C 0.251 175.886 175.510 0.209 0.000 1.262 10 N CA -0.864 52.258 53.050 0.120 0.000 0.976 10 N CB 0.919 39.468 38.487 0.104 0.000 1.161 10 N HN 0.123 nan 8.380 nan 0.000 0.598 11 D N -1.350 119.201 120.400 0.253 0.000 2.371 11 D HA -0.053 4.592 4.640 0.007 0.000 0.221 11 D C 0.491 176.859 176.300 0.114 0.000 0.986 11 D CA 0.923 55.055 54.000 0.220 0.000 0.899 11 D CB -0.112 40.787 40.800 0.165 0.000 0.902 11 D HN 0.508 nan 8.370 nan 0.000 0.530 12 Q N -0.652 119.197 119.800 0.080 0.000 2.280 12 Q HA 0.291 4.635 4.340 0.007 0.000 0.202 12 Q C 0.166 176.184 176.000 0.031 0.000 0.903 12 Q CA -0.146 55.685 55.803 0.046 0.000 0.948 12 Q CB -0.063 28.700 28.738 0.041 0.000 1.058 12 Q HN 0.097 nan 8.270 nan 0.000 0.493 13 M N 1.029 120.624 119.600 -0.008 0.000 2.347 13 M HA -0.275 4.209 4.480 0.007 0.000 0.198 13 M C -1.108 175.137 176.300 -0.092 0.000 0.549 13 M CA 0.771 56.015 55.300 -0.093 0.000 0.481 13 M CB -1.220 31.446 32.600 0.110 0.000 1.393 13 M HN 0.307 nan 8.290 nan 0.000 0.905 14 Q N -1.295 118.375 119.800 -0.216 0.000 2.391 14 Q HA 0.704 5.048 4.340 0.007 0.000 0.279 14 Q C -1.241 174.676 176.000 -0.138 0.000 1.028 14 Q CA -1.066 54.648 55.803 -0.147 0.000 0.836 14 Q CB 1.654 30.399 28.738 0.013 0.000 1.414 14 Q HN 0.292 nan 8.270 nan 0.000 0.397 15 F N 1.570 121.521 119.950 0.002 0.000 2.377 15 F HA 0.271 4.801 4.527 0.005 0.000 0.328 15 F C 1.324 177.169 175.800 0.074 0.000 1.094 15 F CA -0.882 57.146 58.000 0.047 0.000 1.093 15 F CB 1.411 40.524 39.000 0.188 0.000 1.214 15 F HN 0.775 nan 8.300 nan 0.000 0.518 16 N N -0.053 118.815 118.700 0.280 0.000 2.362 16 N HA 0.039 4.784 4.740 0.007 0.000 0.211 16 N C -0.348 175.254 175.510 0.153 0.000 1.170 16 N CA 0.015 53.164 53.050 0.166 0.000 0.828 16 N CB 0.573 39.123 38.487 0.104 0.000 1.034 16 N HN 0.450 nan 8.380 nan 0.000 0.475 17 T N 0.337 115.026 114.554 0.224 0.000 3.047 17 T HA 0.160 4.515 4.350 0.007 0.000 0.340 17 T C -1.406 173.527 174.700 0.388 0.000 1.421 17 T CA -0.942 61.294 62.100 0.226 0.000 1.090 17 T CB 0.995 69.949 68.868 0.144 0.000 1.292 17 T HN 0.470 nan 8.240 nan 0.000 0.480 18 N N 2.331 121.223 118.700 0.320 0.000 2.291 18 N HA 0.546 5.291 4.740 0.007 0.000 0.244 18 N C -0.335 175.332 175.510 0.263 0.000 1.216 18 N CA -0.829 52.394 53.050 0.289 0.000 0.879 18 N CB 1.187 39.768 38.487 0.156 0.000 1.167 18 N HN 0.602 nan 8.380 nan 0.000 0.515 19 A N 1.097 124.149 122.820 0.385 0.000 2.500 19 A HA 0.481 4.805 4.320 0.007 0.000 0.288 19 A C -1.383 176.386 177.584 0.309 0.000 1.045 19 A CA -0.532 51.703 52.037 0.329 0.000 0.830 19 A CB 0.866 19.975 19.000 0.181 0.000 1.337 19 A HN 0.245 nan 8.150 nan 0.000 0.400 20 I N 1.721 122.499 120.570 0.347 0.000 2.474 20 I HA 0.526 4.700 4.170 0.007 0.000 0.294 20 I C -0.207 175.972 176.117 0.102 0.000 1.005 20 I CA -0.444 60.965 61.300 0.183 0.000 1.113 20 I CB 2.587 40.671 38.000 0.140 0.000 1.289 20 I HN 0.580 nan 8.210 nan 0.000 0.436 21 T N 5.241 119.813 114.554 0.030 0.000 2.786 21 T HA 0.400 4.754 4.350 0.007 0.000 0.283 21 T C -0.392 174.206 174.700 -0.171 0.000 0.992 21 T CA -0.424 61.659 62.100 -0.029 0.000 0.954 21 T CB 1.663 70.541 68.868 0.017 0.000 0.934 21 T HN 0.147 nan 8.240 nan 0.000 0.440 22 V N 3.939 123.679 119.914 -0.289 0.000 2.350 22 V HA 0.225 4.350 4.120 0.007 0.000 0.276 22 V C 0.464 176.458 176.094 -0.167 0.000 1.028 22 V CA -0.915 61.099 62.300 -0.476 0.000 0.860 22 V CB 1.275 32.736 31.823 -0.604 0.000 0.990 22 V HN 0.830 nan 8.190 nan 0.000 0.453 23 D N 5.026 125.385 120.400 -0.069 0.000 2.382 23 D HA 0.002 4.646 4.640 0.007 0.000 0.259 23 D C 1.376 177.670 176.300 -0.011 0.000 1.224 23 D CA -0.146 53.847 54.000 -0.011 0.000 0.894 23 D CB 1.072 41.886 40.800 0.024 0.000 1.127 23 D HN 0.730 nan 8.370 nan 0.000 0.487 24 K N 1.197 121.594 120.400 -0.005 0.000 2.442 24 K HA -0.154 4.170 4.320 0.007 0.000 0.199 24 K C 1.321 177.927 176.600 0.010 0.000 1.044 24 K CA 1.102 57.392 56.287 0.005 0.000 0.941 24 K CB -0.140 32.368 32.500 0.013 0.000 0.759 24 K HN 0.239 nan 8.250 nan 0.000 0.472 25 S N -0.124 115.582 115.700 0.010 0.000 2.562 25 S HA 0.055 4.529 4.470 0.007 0.000 0.221 25 S C 0.715 175.321 174.600 0.011 0.000 0.975 25 S CA -0.444 57.763 58.200 0.010 0.000 0.918 25 S CB -0.438 62.768 63.200 0.009 0.000 0.772 25 S HN 0.328 nan 8.310 nan 0.000 0.531 26 c N 2.376 120.986 118.600 0.016 0.000 2.452 26 c HA 0.441 5.016 4.570 0.007 0.000 0.379 26 c C 1.565 175.662 174.090 0.011 0.000 1.275 26 c CA -0.688 55.652 56.329 0.019 0.000 2.056 26 c CB 0.762 43.305 42.510 0.056 0.000 2.506 26 c HN 0.529 nan 8.230 nan 0.000 0.560 27 K N 0.527 120.927 120.400 0.000 0.000 2.352 27 K HA 0.106 4.430 4.320 0.007 0.000 0.194 27 K C 0.315 176.908 176.600 -0.012 0.000 1.038 27 K CA 0.653 56.941 56.287 0.001 0.000 1.023 27 K CB 0.319 32.818 32.500 -0.002 0.000 0.840 27 K HN 0.713 nan 8.250 nan 0.000 0.519 28 Q N -0.434 119.340 119.800 -0.042 0.000 2.416 28 Q HA 0.378 4.722 4.340 0.007 0.000 0.281 28 Q C -1.769 174.145 176.000 -0.144 0.000 1.067 28 Q CA -0.757 54.979 55.803 -0.112 0.000 0.809 28 Q CB 2.382 31.050 28.738 -0.117 0.000 1.418 28 Q HN -0.082 nan 8.270 nan 0.000 0.411 29 F N 0.360 119.952 119.950 -0.597 0.000 2.556 29 F HA 0.529 5.060 4.527 0.007 0.000 0.314 29 F C -1.031 174.351 175.800 -0.698 0.000 1.106 29 F CA -0.220 57.388 58.000 -0.654 0.000 0.911 29 F CB 2.208 40.730 39.000 -0.795 0.000 1.190 29 F HN 0.345 nan 8.300 nan 0.000 0.448 30 T N 5.042 118.961 114.554 -1.058 0.000 2.807 30 T HA 0.597 4.952 4.350 0.007 0.000 0.279 30 T C -1.194 172.979 174.700 -0.879 0.000 0.993 30 T CA -0.562 61.085 62.100 -0.755 0.000 0.970 30 T CB 1.635 70.196 68.868 -0.511 0.000 0.950 30 T HN 0.325 nan 8.240 nan 0.000 0.441 31 V N 4.714 124.238 119.914 -0.648 0.000 2.357 31 V HA 0.394 4.518 4.120 0.007 0.000 0.284 31 V C -0.342 175.438 176.094 -0.523 0.000 1.018 31 V CA -1.039 60.818 62.300 -0.738 0.000 0.841 31 V CB 1.343 32.439 31.823 -1.212 0.000 0.991 31 V HN 0.777 nan 8.190 nan 0.000 0.437 32 N N 4.837 123.272 118.700 -0.441 0.000 2.527 32 N HA 0.371 5.116 4.740 0.007 0.000 0.236 32 N C -0.771 174.589 175.510 -0.251 0.000 0.999 32 N CA -0.385 52.493 53.050 -0.286 0.000 0.935 32 N CB 2.122 40.470 38.487 -0.231 0.000 1.132 32 N HN 0.509 nan 8.380 nan 0.000 0.511 33 L N 2.236 123.347 121.223 -0.187 0.000 2.307 33 L HA 0.487 4.832 4.340 0.007 0.000 0.282 33 L C 0.123 176.997 176.870 0.006 0.000 1.051 33 L CA -0.117 54.666 54.840 -0.095 0.000 0.804 33 L CB 1.026 43.076 42.059 -0.014 0.000 1.197 33 L HN 0.518 nan 8.230 nan 0.000 0.431 34 S N 2.289 118.021 115.700 0.053 0.000 2.595 34 S HA 0.477 4.952 4.470 0.007 0.000 0.281 34 S C -0.973 173.753 174.600 0.210 0.000 1.117 34 S CA -0.711 57.554 58.200 0.107 0.000 0.873 34 S CB 1.165 64.401 63.200 0.060 0.000 1.108 34 S HN 0.822 nan 8.310 nan 0.000 0.477 35 H N 1.307 120.447 119.070 0.116 0.000 2.786 35 H HA 0.465 5.024 4.556 0.006 0.000 0.284 35 H C -2.953 172.444 175.328 0.115 0.000 1.104 35 H CA -2.333 53.811 56.048 0.159 0.000 1.339 35 H CB 0.872 30.747 29.762 0.189 0.000 1.427 35 H HN 0.356 nan 8.280 nan 0.000 0.497 36 P HA 0.281 nan 4.420 nan 0.000 0.276 36 P C -0.204 177.252 177.300 0.260 0.000 1.253 36 P CA 0.294 63.530 63.100 0.226 0.000 0.766 36 P CB 1.385 33.182 31.700 0.162 0.000 0.845 37 G N 3.031 111.890 108.800 0.099 0.000 2.359 37 G HA2 0.022 3.987 3.960 0.007 0.000 0.293 37 G HA3 0.022 3.987 3.960 0.007 0.000 0.293 37 G C -0.481 174.392 174.900 -0.045 0.000 1.300 37 G CA -0.636 44.496 45.100 0.053 0.000 0.888 37 G HN 0.319 nan 8.290 nan 0.000 0.541 38 N N -1.248 117.434 118.700 -0.030 0.000 2.166 38 N HA 0.263 5.008 4.740 0.007 0.000 0.213 38 N C 0.123 175.605 175.510 -0.046 0.000 1.222 38 N CA -0.263 52.763 53.050 -0.041 0.000 0.900 38 N CB 0.673 39.154 38.487 -0.010 0.000 1.055 38 N HN 0.317 nan 8.380 nan 0.000 0.515 39 L N 3.553 124.755 121.223 -0.036 0.000 2.462 39 L HA 0.230 4.574 4.340 0.007 0.000 0.272 39 L C -1.873 174.969 176.870 -0.045 0.000 1.166 39 L CA -1.822 53.013 54.840 -0.008 0.000 0.880 39 L CB -0.123 41.970 42.059 0.056 0.000 1.142 39 L HN 0.080 nan 8.230 nan 0.000 0.473 40 P HA -0.064 nan 4.420 nan 0.000 0.268 40 P C 0.263 177.570 177.300 0.012 0.000 1.208 40 P CA -0.200 62.892 63.100 -0.013 0.000 0.777 40 P CB 0.690 32.392 31.700 0.004 0.000 0.875 41 K N 2.535 122.945 120.400 0.015 0.000 2.074 41 K HA -0.256 4.068 4.320 0.007 0.000 0.209 41 K C 1.689 178.330 176.600 0.067 0.000 1.048 41 K CA 2.070 58.389 56.287 0.054 0.000 0.926 41 K CB -0.405 32.125 32.500 0.050 0.000 0.713 41 K HN 0.278 nan 8.250 nan 0.000 0.444 42 N N -0.293 118.438 118.700 0.051 0.000 2.443 42 N HA -0.094 4.650 4.740 0.007 0.000 0.184 42 N C 1.139 176.692 175.510 0.072 0.000 1.037 42 N CA 0.766 53.852 53.050 0.060 0.000 0.896 42 N CB 0.346 38.857 38.487 0.040 0.000 0.959 42 N HN 0.059 nan 8.380 nan 0.000 0.442 43 V N -0.897 119.056 119.914 0.066 0.000 3.379 43 V HA 0.251 4.375 4.120 0.007 0.000 0.249 43 V C 0.547 176.697 176.094 0.094 0.000 1.184 43 V CA 0.551 62.895 62.300 0.072 0.000 1.106 43 V CB 0.237 32.094 31.823 0.056 0.000 0.826 43 V HN 0.279 nan 8.190 nan 0.000 0.465 44 M N 1.030 120.684 119.600 0.090 0.000 3.731 44 M HA 0.529 5.013 4.480 0.007 0.000 0.442 44 M C 0.175 176.452 176.300 -0.038 0.000 1.776 44 M CA -0.430 54.910 55.300 0.067 0.000 0.646 44 M CB 0.313 32.973 32.600 0.099 0.000 1.439 44 M HN 0.114 nan 8.290 nan 0.000 0.523 45 G N 0.772 109.586 108.800 0.024 0.000 2.442 45 G HA2 0.453 4.418 3.960 0.007 0.000 0.249 45 G HA3 0.453 4.418 3.960 0.007 0.000 0.249 45 G C -0.853 174.004 174.900 -0.073 0.000 1.263 45 G CA -0.075 45.047 45.100 0.036 0.000 0.846 45 G HN 0.608 nan 8.290 nan 0.000 0.555 46 H N 0.555 119.742 119.070 0.194 0.000 2.690 46 H HA 0.432 4.993 4.556 0.008 0.000 0.368 46 H C -0.233 175.224 175.328 0.216 0.000 1.150 46 H CA -0.772 55.370 56.048 0.156 0.000 1.174 46 H CB 2.470 32.246 29.762 0.024 0.000 1.684 46 H HN 0.711 nan 8.280 nan 0.000 0.538 47 N N 0.185 119.119 118.700 0.391 0.000 2.455 47 N HA 0.189 4.933 4.740 0.007 0.000 0.278 47 N C -1.745 174.021 175.510 0.426 0.000 1.291 47 N CA -0.939 52.320 53.050 0.349 0.000 0.780 47 N CB 1.753 40.390 38.487 0.249 0.000 1.520 47 N HN 0.594 nan 8.380 nan 0.000 0.486 48 W N 1.585 122.983 121.300 0.163 0.000 2.411 48 W HA 0.709 5.374 4.660 0.009 0.000 0.317 48 W C -1.807 174.700 176.519 -0.020 0.000 1.030 48 W CA -0.504 56.884 57.345 0.072 0.000 1.239 48 W CB 1.106 30.530 29.460 -0.060 0.000 1.304 48 W HN 0.388 nan 8.180 nan 0.000 0.437 49 V N 7.507 126.953 119.914 -0.780 0.000 2.709 49 V HA 0.495 4.619 4.120 0.007 0.000 0.308 49 V C -1.064 174.230 176.094 -1.334 0.000 1.062 49 V CA -1.072 60.700 62.300 -0.880 0.000 0.901 49 V CB 1.522 32.872 31.823 -0.788 0.000 1.003 49 V HN 0.411 nan 8.190 nan 0.000 0.425 50 L N 4.354 125.041 121.223 -0.892 0.000 2.329 50 L HA 0.954 5.298 4.340 0.007 0.000 0.279 50 L C -0.011 176.712 176.870 -0.245 0.000 1.014 50 L CA 0.550 55.011 54.840 -0.631 0.000 0.814 50 L CB 1.820 43.515 42.059 -0.606 0.000 1.257 50 L HN 0.995 nan 8.230 nan 0.000 0.424 51 S N 0.909 116.619 115.700 0.017 0.000 2.672 51 S HA 0.661 5.135 4.470 0.007 0.000 0.271 51 S C -0.507 174.246 174.600 0.255 0.000 1.171 51 S CA -0.239 58.057 58.200 0.160 0.000 0.817 51 S CB 0.853 64.210 63.200 0.261 0.000 1.150 51 S HN 0.878 nan 8.310 nan 0.000 0.478 52 T N -0.873 113.795 114.554 0.190 0.000 2.898 52 T HA 0.612 4.966 4.350 0.007 0.000 0.301 52 T C 1.671 176.396 174.700 0.041 0.000 1.049 52 T CA -0.210 61.946 62.100 0.094 0.000 1.095 52 T CB 0.640 69.512 68.868 0.006 0.000 0.976 52 T HN 1.401 nan 8.240 nan 0.000 0.539 53 A N 1.970 124.774 122.820 -0.028 0.000 1.917 53 A HA 0.068 4.392 4.320 0.007 0.000 0.219 53 A C 2.589 180.136 177.584 -0.063 0.000 1.182 53 A CA 1.868 53.879 52.037 -0.044 0.000 0.633 53 A CB -1.472 17.488 19.000 -0.067 0.000 0.819 53 A HN 1.287 nan 8.150 nan 0.000 0.448 54 A N -1.106 121.680 122.820 -0.058 0.000 2.119 54 A HA -0.045 4.279 4.320 0.007 0.000 0.217 54 A C 1.523 179.078 177.584 -0.049 0.000 1.153 54 A CA 1.585 53.589 52.037 -0.055 0.000 0.692 54 A CB -0.246 18.725 19.000 -0.049 0.000 0.799 54 A HN 0.437 nan 8.150 nan 0.000 0.458 55 D N -1.431 118.950 120.400 -0.031 0.000 2.366 55 D HA 0.045 4.689 4.640 0.007 0.000 0.205 55 D C 1.704 177.973 176.300 -0.052 0.000 1.022 55 D CA 0.344 54.334 54.000 -0.018 0.000 0.868 55 D CB -0.107 40.711 40.800 0.029 0.000 0.953 55 D HN 0.501 nan 8.370 nan 0.000 0.514 56 M N 0.669 120.194 119.600 -0.126 0.000 2.226 56 M HA -0.335 4.150 4.480 0.007 0.000 0.257 56 M C 2.179 178.251 176.300 -0.379 0.000 1.070 56 M CA 1.854 56.910 55.300 -0.406 0.000 1.087 56 M CB -0.075 32.163 32.600 -0.602 0.000 1.278 56 M HN -0.118 nan 8.290 nan 0.000 0.426 57 Q N -0.672 118.967 119.800 -0.268 0.000 2.096 57 Q HA -0.202 4.142 4.340 0.007 0.000 0.208 57 Q C 1.882 177.808 176.000 -0.125 0.000 0.993 57 Q CA 2.136 57.824 55.803 -0.192 0.000 0.862 57 Q CB -0.535 28.124 28.738 -0.131 0.000 0.915 57 Q HN 0.790 nan 8.270 nan 0.000 0.416 58 G N -0.449 108.299 108.800 -0.087 0.000 2.418 58 G HA2 -0.219 3.745 3.960 0.007 0.000 0.217 58 G HA3 -0.219 3.745 3.960 0.007 0.000 0.217 58 G C 1.413 176.299 174.900 -0.024 0.000 1.158 58 G CA 0.943 46.017 45.100 -0.045 0.000 0.771 58 G HN 0.308 nan 8.290 nan 0.000 0.545 59 V N 0.437 120.346 119.914 -0.008 0.000 2.343 59 V HA -0.172 3.952 4.120 0.007 0.000 0.247 59 V C 3.016 179.149 176.094 0.064 0.000 1.051 59 V CA 1.518 63.855 62.300 0.062 0.000 1.036 59 V CB -0.326 31.612 31.823 0.192 0.000 0.654 59 V HN 0.250 nan 8.190 nan 0.000 0.451 60 V N -0.326 119.582 119.914 -0.010 0.000 2.270 60 V HA -0.254 3.870 4.120 0.007 0.000 0.245 60 V C 2.573 178.652 176.094 -0.024 0.000 1.043 60 V CA 2.635 64.925 62.300 -0.017 0.000 1.014 60 V CB -0.987 30.752 31.823 -0.140 0.000 0.645 60 V HN 0.596 nan 8.190 nan 0.000 0.447 61 T N -0.028 114.500 114.554 -0.044 0.000 2.652 61 T HA -0.218 4.136 4.350 0.007 0.000 0.267 61 T C 1.632 176.328 174.700 -0.007 0.000 1.039 61 T CA 1.945 64.026 62.100 -0.032 0.000 1.153 61 T CB -0.436 68.410 68.868 -0.036 0.000 0.863 61 T HN 0.471 nan 8.240 nan 0.000 0.428 62 D N 0.611 121.012 120.400 0.001 0.000 2.178 62 D HA 0.020 4.664 4.640 0.007 0.000 0.202 62 D C 2.304 178.623 176.300 0.031 0.000 0.974 62 D CA 1.053 55.061 54.000 0.013 0.000 0.841 62 D CB -0.800 40.007 40.800 0.011 0.000 0.953 62 D HN 0.469 nan 8.370 nan 0.000 0.478 63 G N 0.588 109.414 108.800 0.043 0.000 2.404 63 G HA2 -0.221 3.744 3.960 0.007 0.000 0.215 63 G HA3 -0.221 3.744 3.960 0.007 0.000 0.215 63 G C 1.518 176.496 174.900 0.131 0.000 1.174 63 G CA 0.503 45.648 45.100 0.075 0.000 0.780 63 G HN 0.086 nan 8.290 nan 0.000 0.537 64 M N 1.338 120.985 119.600 0.078 0.000 2.159 64 M HA 0.036 4.521 4.480 0.007 0.000 0.263 64 M C 2.944 179.331 176.300 0.144 0.000 1.063 64 M CA 1.108 56.450 55.300 0.070 0.000 1.110 64 M CB -1.216 31.326 32.600 -0.097 0.000 1.374 64 M HN 0.323 nan 8.290 nan 0.000 0.411 65 A N -0.710 122.156 122.820 0.077 0.000 2.070 65 A HA -0.088 4.237 4.320 0.007 0.000 0.220 65 A C 2.416 180.045 177.584 0.074 0.000 1.159 65 A CA 1.816 53.891 52.037 0.063 0.000 0.656 65 A CB -0.618 18.401 19.000 0.032 0.000 0.800 65 A HN 0.495 nan 8.150 nan 0.000 0.453 66 S N -1.268 114.485 115.700 0.088 0.000 2.436 66 S HA 0.379 4.854 4.470 0.007 0.000 0.228 66 S C 1.103 175.715 174.600 0.021 0.000 1.014 66 S CA 0.811 59.040 58.200 0.048 0.000 0.950 66 S CB -0.346 62.872 63.200 0.030 0.000 0.784 66 S HN 1.740 nan 8.310 nan 0.000 0.504 67 G N 0.898 109.742 108.800 0.073 0.000 2.662 67 G HA2 -0.116 3.848 3.960 0.007 0.000 0.686 67 G HA3 -0.116 3.848 3.960 0.007 0.000 0.686 67 G C 0.010 174.507 174.900 -0.672 0.000 1.271 67 G CA -0.264 44.768 45.100 -0.114 0.000 0.816 67 G HN 0.154 nan 8.290 nan 0.000 0.608 68 L N 1.044 121.745 121.223 -0.871 0.000 2.079 68 L HA -0.064 4.281 4.340 0.007 0.000 0.210 68 L C 2.638 179.240 176.870 -0.447 0.000 1.081 68 L CA 3.393 57.676 54.840 -0.928 0.000 0.752 68 L CB -1.345 40.467 42.059 -0.411 0.000 0.896 68 L HN 0.885 nan 8.230 nan 0.000 0.433 69 D N -0.287 119.952 120.400 -0.268 0.000 2.218 69 D HA -0.252 4.392 4.640 0.007 0.000 0.204 69 D C 1.096 177.318 176.300 -0.130 0.000 0.976 69 D CA 1.029 54.940 54.000 -0.148 0.000 0.853 69 D CB -0.233 40.510 40.800 -0.095 0.000 0.939 69 D HN 0.402 nan 8.370 nan 0.000 0.481 70 K N 0.401 120.700 120.400 -0.168 0.000 2.498 70 K HA 0.053 4.378 4.320 0.007 0.000 0.207 70 K C -0.390 176.138 176.600 -0.119 0.000 1.033 70 K CA -0.215 56.007 56.287 -0.109 0.000 1.138 70 K CB 0.645 33.099 32.500 -0.076 0.000 0.860 70 K HN -0.105 nan 8.250 nan 0.000 0.490 71 D N 0.251 120.548 120.400 -0.170 0.000 2.983 71 D HA -0.228 4.416 4.640 0.007 0.000 0.225 71 D C -0.768 175.526 176.300 -0.010 0.000 1.174 71 D CA 1.015 54.957 54.000 -0.096 0.000 0.831 71 D CB -1.089 39.714 40.800 0.005 0.000 1.104 71 D HN 0.368 nan 8.370 nan 0.000 0.421 72 Y N -2.405 117.884 120.300 -0.019 0.000 3.389 72 Y HA -0.250 4.304 4.550 0.007 0.000 0.213 72 Y C 0.351 176.229 175.900 -0.037 0.000 1.272 72 Y CA 0.599 58.684 58.100 -0.025 0.000 1.444 72 Y CB -1.762 36.683 38.460 -0.024 0.000 1.445 72 Y HN 0.315 nan 8.280 nan 0.000 0.583 73 L N 0.084 121.329 121.223 0.037 0.000 2.436 73 L HA 0.357 4.701 4.340 0.007 0.000 0.268 73 L C 0.222 177.069 176.870 -0.039 0.000 0.974 73 L CA -1.137 53.680 54.840 -0.038 0.000 0.826 73 L CB 2.168 44.106 42.059 -0.202 0.000 1.291 73 L HN 0.049 nan 8.230 nan 0.000 0.406 74 K N 4.200 124.588 120.400 -0.020 0.000 2.436 74 K HA 0.198 4.522 4.320 0.007 0.000 0.282 74 K C -2.293 174.293 176.600 -0.023 0.000 1.044 74 K CA -1.182 55.099 56.287 -0.010 0.000 1.028 74 K CB 0.658 33.160 32.500 0.003 0.000 0.919 74 K HN 0.164 nan 8.250 nan 0.000 0.474 75 P HA -0.075 nan 4.420 nan 0.000 0.262 75 P C -1.094 176.210 177.300 0.008 0.000 1.182 75 P CA 0.477 63.574 63.100 -0.005 0.000 0.761 75 P CB 0.368 32.069 31.700 0.002 0.000 0.795 76 D N -0.172 120.242 120.400 0.023 0.000 2.751 76 D HA -0.190 4.455 4.640 0.007 0.000 0.233 76 D C -0.088 176.227 176.300 0.026 0.000 1.149 76 D CA 1.007 55.027 54.000 0.033 0.000 0.682 76 D CB -0.980 39.837 40.800 0.029 0.000 1.068 76 D HN 0.455 nan 8.370 nan 0.000 0.429 77 D N 0.396 120.807 120.400 0.018 0.000 2.382 77 D HA 0.066 4.710 4.640 0.007 0.000 0.259 77 D C 1.418 177.734 176.300 0.028 0.000 1.224 77 D CA 0.458 54.468 54.000 0.017 0.000 0.894 77 D CB 0.903 41.708 40.800 0.008 0.000 1.127 77 D HN 0.161 nan 8.370 nan 0.000 0.487 78 S N 4.145 119.861 115.700 0.026 0.000 2.419 78 S HA -0.166 4.308 4.470 0.007 0.000 0.233 78 S C 1.595 176.214 174.600 0.032 0.000 1.016 78 S CA 0.603 58.821 58.200 0.029 0.000 0.974 78 S CB -0.019 63.196 63.200 0.024 0.000 0.786 78 S HN 0.533 nan 8.310 nan 0.000 0.492 79 R N 0.624 121.144 120.500 0.033 0.000 2.235 79 R HA 0.188 4.532 4.340 0.007 0.000 0.213 79 R C -0.174 176.154 176.300 0.047 0.000 1.059 79 R CA 0.345 56.471 56.100 0.042 0.000 0.997 79 R CB -0.220 30.106 30.300 0.044 0.000 0.884 79 R HN 0.279 nan 8.270 nan 0.000 0.462 80 V N 2.192 122.128 119.914 0.037 0.000 2.372 80 V HA 0.052 4.176 4.120 0.007 0.000 0.261 80 V C 1.443 177.541 176.094 0.008 0.000 1.055 80 V CA 0.061 62.374 62.300 0.023 0.000 0.930 80 V CB 0.914 32.754 31.823 0.028 0.000 1.031 80 V HN 0.197 nan 8.190 nan 0.000 0.479 81 I N 3.581 124.114 120.570 -0.062 0.000 2.252 81 I HA 0.073 4.248 4.170 0.007 0.000 0.245 81 I C 1.141 177.162 176.117 -0.160 0.000 1.102 81 I CA 1.433 62.652 61.300 -0.135 0.000 1.385 81 I CB 0.052 37.894 38.000 -0.262 0.000 1.064 81 I HN 0.710 nan 8.210 nan 0.000 0.414 82 A N -0.364 122.361 122.820 -0.159 0.000 2.608 82 A HA 0.694 5.018 4.320 0.007 0.000 0.292 82 A C -1.339 176.304 177.584 0.099 0.000 1.066 82 A CA -0.463 51.552 52.037 -0.036 0.000 0.676 82 A CB 1.036 19.983 19.000 -0.087 0.000 1.277 82 A HN 0.487 nan 8.150 nan 0.000 0.413 83 H N -1.723 117.427 119.070 0.134 0.000 3.037 83 H HA 0.764 5.325 4.556 0.007 0.000 0.336 83 H C -0.336 175.114 175.328 0.203 0.000 1.323 83 H CA -0.117 56.022 56.048 0.152 0.000 1.159 83 H CB 0.744 30.519 29.762 0.022 0.000 1.882 83 H HN 0.983 nan 8.280 nan 0.000 0.535 84 T N -1.301 113.463 114.554 0.349 0.000 2.893 84 T HA 0.476 4.830 4.350 0.007 0.000 0.279 84 T C 0.126 175.022 174.700 0.328 0.000 0.991 84 T CA -0.916 61.327 62.100 0.238 0.000 0.950 84 T CB 1.271 70.279 68.868 0.233 0.000 1.223 84 T HN 0.908 nan 8.240 nan 0.000 0.585 85 K N -0.337 120.193 120.400 0.217 0.000 2.179 85 K HA 0.599 4.924 4.320 0.007 0.000 0.238 85 K C -0.586 176.126 176.600 0.187 0.000 1.033 85 K CA -1.042 55.363 56.287 0.196 0.000 0.926 85 K CB 0.343 32.919 32.500 0.127 0.000 1.151 85 K HN 0.417 nan 8.250 nan 0.000 0.492 86 L N 2.058 123.369 121.223 0.148 0.000 2.305 86 L HA 0.372 4.716 4.340 0.007 0.000 0.281 86 L C -0.514 176.448 176.870 0.154 0.000 1.085 86 L CA -0.189 54.749 54.840 0.164 0.000 0.813 86 L CB 0.413 42.545 42.059 0.122 0.000 1.157 86 L HN 0.709 nan 8.230 nan 0.000 0.436 87 I N 1.553 122.244 120.570 0.202 0.000 2.785 87 I HA 0.946 5.120 4.170 0.007 0.000 0.302 87 I C 0.086 176.372 176.117 0.282 0.000 1.069 87 I CA -0.688 60.735 61.300 0.205 0.000 1.045 87 I CB 2.035 40.164 38.000 0.215 0.000 1.236 87 I HN 0.632 nan 8.210 nan 0.000 0.429 88 G N 2.071 110.989 108.800 0.196 0.000 2.597 88 G HA2 0.489 4.453 3.960 0.007 0.000 0.317 88 G HA3 0.489 4.453 3.960 0.007 0.000 0.317 88 G C -0.757 174.053 174.900 -0.151 0.000 1.230 88 G CA -0.872 44.298 45.100 0.118 0.000 0.996 88 G HN 0.710 nan 8.290 nan 0.000 0.490 89 S N -0.921 114.380 115.700 -0.664 0.000 2.573 89 S HA 0.332 4.807 4.470 0.007 0.000 0.297 89 S C 1.585 176.056 174.600 -0.216 0.000 1.280 89 S CA 1.336 59.130 58.200 -0.677 0.000 1.061 89 S CB 0.577 63.498 63.200 -0.465 0.000 0.812 89 S HN 2.070 nan 8.310 nan 0.000 0.500 90 G N 2.247 110.983 108.800 -0.107 0.000 2.234 90 G HA2 -0.234 3.731 3.960 0.007 0.000 0.260 90 G HA3 -0.234 3.731 3.960 0.007 0.000 0.260 90 G C -0.101 174.802 174.900 0.007 0.000 0.987 90 G CA 0.387 45.469 45.100 -0.030 0.000 0.625 90 G HN 0.661 nan 8.290 nan 0.000 0.532 91 E N 0.267 120.484 120.200 0.030 0.000 2.254 91 E HA 0.658 5.013 4.350 0.007 0.000 0.261 91 E C 0.242 176.896 176.600 0.090 0.000 1.051 91 E CA -0.405 56.030 56.400 0.058 0.000 0.902 91 E CB 1.015 30.759 29.700 0.072 0.000 1.168 91 E HN 0.563 nan 8.360 nan 0.000 0.423 92 K N 0.421 120.862 120.400 0.069 0.000 2.556 92 K HA 0.604 4.928 4.320 0.007 0.000 0.274 92 K C -1.830 174.796 176.600 0.043 0.000 0.966 92 K CA -0.896 55.427 56.287 0.060 0.000 0.865 92 K CB 2.111 34.628 32.500 0.027 0.000 1.444 92 K HN 0.334 nan 8.250 nan 0.000 0.433 93 D N 0.035 120.452 120.400 0.029 0.000 2.803 93 D HA 0.387 5.032 4.640 0.007 0.000 0.218 93 D C -1.622 174.660 176.300 -0.030 0.000 1.245 93 D CA -0.166 53.843 54.000 0.015 0.000 0.821 93 D CB 2.605 43.438 40.800 0.056 0.000 1.626 93 D HN 0.569 nan 8.370 nan 0.000 0.487 94 S N 0.760 116.426 115.700 -0.056 0.000 2.568 94 S HA 0.800 5.274 4.470 0.007 0.000 0.302 94 S C -1.211 173.335 174.600 -0.090 0.000 1.082 94 S CA -0.759 57.374 58.200 -0.112 0.000 1.009 94 S CB 1.969 65.090 63.200 -0.132 0.000 1.069 94 S HN 0.397 nan 8.310 nan 0.000 0.500 95 V N 2.128 121.971 119.914 -0.118 0.000 2.760 95 V HA 0.725 4.850 4.120 0.007 0.000 0.309 95 V C -1.151 174.897 176.094 -0.077 0.000 1.077 95 V CA -0.115 62.155 62.300 -0.051 0.000 0.910 95 V CB 2.308 34.161 31.823 0.050 0.000 1.008 95 V HN 0.938 nan 8.190 nan 0.000 0.424 96 T N 7.341 121.868 114.554 -0.045 0.000 2.841 96 T HA 0.783 5.138 4.350 0.007 0.000 0.283 96 T C -0.974 173.751 174.700 0.041 0.000 1.000 96 T CA -0.157 61.874 62.100 -0.114 0.000 0.977 96 T CB 1.146 69.930 68.868 -0.140 0.000 0.979 96 T HN 0.747 nan 8.240 nan 0.000 0.446 97 F N -0.614 119.345 119.950 0.014 0.000 2.613 97 F HA 0.700 5.231 4.527 0.007 0.000 0.314 97 F C -0.839 174.985 175.800 0.039 0.000 1.075 97 F CA -1.452 56.567 58.000 0.032 0.000 0.945 97 F CB 0.893 39.929 39.000 0.060 0.000 1.310 97 F HN 0.218 nan 8.300 nan 0.000 0.467 98 D N 1.652 122.224 120.400 0.288 0.000 2.351 98 D HA 0.184 4.828 4.640 0.007 0.000 0.251 98 D C 1.238 177.701 176.300 0.272 0.000 1.137 98 D CA -0.091 54.013 54.000 0.173 0.000 0.879 98 D CB 2.335 43.205 40.800 0.117 0.000 1.181 98 D HN 0.495 nan 8.370 nan 0.000 0.448 99 V N 2.360 122.364 119.914 0.150 0.000 2.867 99 V HA -0.229 3.896 4.120 0.007 0.000 0.260 99 V C 2.307 178.472 176.094 0.118 0.000 1.099 99 V CA 1.868 64.260 62.300 0.154 0.000 1.122 99 V CB -0.672 31.189 31.823 0.062 0.000 0.708 99 V HN 0.605 nan 8.190 nan 0.000 0.490 100 S N -0.125 115.634 115.700 0.098 0.000 2.500 100 S HA -0.156 4.319 4.470 0.007 0.000 0.239 100 S C 1.666 176.310 174.600 0.074 0.000 0.989 100 S CA 0.928 59.172 58.200 0.074 0.000 0.951 100 S CB -0.415 62.821 63.200 0.060 0.000 0.759 100 S HN 0.668 nan 8.310 nan 0.000 0.523 101 K N 0.345 120.796 120.400 0.085 0.000 2.459 101 K HA 0.285 4.610 4.320 0.007 0.000 0.193 101 K C 0.114 176.724 176.600 0.017 0.000 1.030 101 K CA 0.240 56.553 56.287 0.044 0.000 1.026 101 K CB -0.075 32.431 32.500 0.011 0.000 0.809 101 K HN 0.431 nan 8.250 nan 0.000 0.504 102 L N 1.107 122.344 121.223 0.023 0.000 2.322 102 L HA 0.418 4.763 4.340 0.007 0.000 0.269 102 L C -0.570 176.379 176.870 0.131 0.000 1.012 102 L CA -1.085 53.768 54.840 0.022 0.000 0.815 102 L CB 1.660 43.641 42.059 -0.129 0.000 1.295 102 L HN -0.074 nan 8.230 nan 0.000 0.438 103 K N -0.093 120.450 120.400 0.238 0.000 2.525 103 K HA 0.435 4.760 4.320 0.007 0.000 0.254 103 K C -1.194 175.507 176.600 0.168 0.000 0.934 103 K CA -0.839 55.543 56.287 0.159 0.000 0.802 103 K CB 1.993 34.564 32.500 0.119 0.000 1.295 103 K HN 0.430 nan 8.250 nan 0.000 0.433 104 E N 0.769 121.031 120.200 0.105 0.000 2.467 104 E HA 0.050 4.404 4.350 0.007 0.000 0.264 104 E C 0.723 177.355 176.600 0.053 0.000 1.020 104 E CA 1.589 58.038 56.400 0.081 0.000 0.945 104 E CB 0.283 30.014 29.700 0.051 0.000 0.942 104 E HN 0.939 nan 8.360 nan 0.000 0.449 105 G N 2.034 110.855 108.800 0.035 0.000 2.159 105 G HA2 -0.263 3.701 3.960 0.007 0.000 0.256 105 G HA3 -0.263 3.701 3.960 0.007 0.000 0.256 105 G C 0.064 174.929 174.900 -0.058 0.000 0.977 105 G CA 0.067 45.164 45.100 -0.005 0.000 0.652 105 G HN 0.479 nan 8.290 nan 0.000 0.531 106 E N 0.595 120.736 120.200 -0.098 0.000 2.175 106 E HA 0.287 4.641 4.350 0.007 0.000 0.278 106 E C 0.219 176.496 176.600 -0.539 0.000 0.969 106 E CA -0.424 55.771 56.400 -0.341 0.000 0.796 106 E CB 0.720 30.148 29.700 -0.454 0.000 1.104 106 E HN 0.437 nan 8.360 nan 0.000 0.395 107 Q N 3.171 122.701 119.800 -0.452 0.000 2.307 107 Q HA 0.108 4.453 4.340 0.007 0.000 0.261 107 Q C -0.981 174.766 176.000 -0.422 0.000 1.051 107 Q CA 0.270 55.882 55.803 -0.317 0.000 0.911 107 Q CB 0.242 28.875 28.738 -0.175 0.000 1.227 107 Q HN 0.311 nan 8.270 nan 0.000 0.418 108 Y N 1.605 121.919 120.300 0.023 0.000 2.446 108 Y HA 0.471 5.026 4.550 0.007 0.000 0.338 108 Y C 0.246 176.176 175.900 0.050 0.000 1.055 108 Y CA -0.820 57.301 58.100 0.035 0.000 1.101 108 Y CB 1.408 39.893 38.460 0.042 0.000 1.221 108 Y HN 0.404 nan 8.280 nan 0.000 0.460 109 M N 4.261 124.009 119.600 0.247 0.000 2.393 109 M HA 0.380 4.864 4.480 0.007 0.000 0.299 109 M C -1.246 175.190 176.300 0.227 0.000 1.103 109 M CA -0.859 54.544 55.300 0.172 0.000 0.910 109 M CB 1.762 34.442 32.600 0.134 0.000 1.659 109 M HN 0.633 nan 8.290 nan 0.000 0.445 110 F N 2.125 122.124 119.950 0.082 0.000 2.522 110 F HA 0.974 5.505 4.527 0.007 0.000 0.324 110 F C -1.215 174.545 175.800 -0.065 0.000 1.077 110 F CA -1.268 56.510 58.000 -0.370 0.000 0.944 110 F CB 1.197 39.898 39.000 -0.499 0.000 1.175 110 F HN 0.523 nan 8.300 nan 0.000 0.468 111 F N 0.278 120.215 119.950 -0.023 0.000 2.858 111 F HA 0.549 5.081 4.527 0.007 0.000 0.319 111 F C -1.648 174.261 175.800 0.180 0.000 1.166 111 F CA -2.020 56.053 58.000 0.120 0.000 0.899 111 F CB 0.526 39.500 39.000 -0.043 0.000 1.332 111 F HN 0.830 nan 8.300 nan 0.000 0.461 112 C N 2.222 121.735 119.300 0.354 0.000 2.281 112 C HA 0.515 4.980 4.460 0.007 0.000 0.325 112 C C 1.675 176.773 174.990 0.180 0.000 1.282 112 C CA 0.607 59.759 59.018 0.223 0.000 1.640 112 C CB 0.055 27.851 27.740 0.094 0.000 2.288 112 C HN 1.068 nan 8.230 nan 0.000 0.507 113 T N 3.124 117.783 114.554 0.176 0.000 2.746 113 T HA -0.065 4.289 4.350 0.007 0.000 0.267 113 T C -0.599 174.024 174.700 -0.128 0.000 1.039 113 T CA 1.940 64.103 62.100 0.106 0.000 1.142 113 T CB -1.283 67.661 68.868 0.127 0.000 0.866 113 T HN 0.733 nan 8.240 nan 0.000 0.444 114 P HA 0.017 nan 4.420 nan 0.000 0.231 114 P C -0.249 176.644 177.300 -0.678 0.000 1.168 114 P CA 1.047 63.790 63.100 -0.595 0.000 0.779 114 P CB -0.242 31.007 31.700 -0.753 0.000 0.844 115 H N 0.018 118.919 119.070 -0.282 0.000 2.439 115 H HA 0.214 4.775 4.556 0.009 0.000 0.230 115 H C -1.733 173.132 175.328 -0.771 0.000 1.420 115 H CA -1.693 53.937 56.048 -0.697 0.000 1.305 115 H CB 0.636 29.936 29.762 -0.770 0.000 1.667 115 H HN 0.064 nan 8.280 nan 0.000 0.515 116 P HA -0.228 nan 4.420 nan 0.000 0.222 116 P C 0.993 178.221 177.300 -0.120 0.000 1.142 116 P CA 1.050 64.062 63.100 -0.148 0.000 0.788 116 P CB -0.169 31.468 31.700 -0.106 0.000 0.767 117 F N -2.456 117.502 119.950 0.013 0.000 2.661 117 F HA 0.237 4.767 4.527 0.006 0.000 0.298 117 F C 1.317 177.109 175.800 -0.013 0.000 1.137 117 F CA -0.292 57.702 58.000 -0.009 0.000 1.454 117 F CB -1.386 37.606 39.000 -0.012 0.000 1.103 117 F HN -0.284 nan 8.300 nan 0.000 0.577 118 M N 3.640 123.031 119.600 -0.349 0.000 2.497 118 M HA 0.252 4.737 4.480 0.007 0.000 0.336 118 M C -0.453 175.872 176.300 0.042 0.000 1.378 118 M CA 0.162 55.284 55.300 -0.297 0.000 1.375 118 M CB 0.264 32.362 32.600 -0.836 0.000 1.337 118 M HN 0.258 nan 8.290 nan 0.000 0.461 119 K N 1.248 121.730 120.400 0.135 0.000 2.469 119 K HA 0.997 5.321 4.320 0.007 0.000 0.268 119 K C -0.690 175.727 176.600 -0.306 0.000 1.027 119 K CA -1.146 55.141 56.287 -0.001 0.000 0.893 119 K CB 2.218 34.697 32.500 -0.034 0.000 1.460 119 K HN 0.472 nan 8.250 nan 0.000 0.449 120 G N -0.057 108.178 108.800 -0.942 0.000 2.506 120 G HA2 0.442 4.407 3.960 0.007 0.000 0.292 120 G HA3 0.442 4.407 3.960 0.007 0.000 0.292 120 G C -1.321 173.125 174.900 -0.757 0.000 1.425 120 G CA -0.562 43.960 45.100 -0.964 0.000 0.788 120 G HN 0.796 nan 8.290 nan 0.000 0.490 121 T N -1.848 112.610 114.554 -0.159 0.000 2.943 121 T HA 0.773 5.128 4.350 0.007 0.000 0.284 121 T C -0.399 174.497 174.700 0.326 0.000 1.015 121 T CA -0.723 61.419 62.100 0.071 0.000 1.042 121 T CB 1.970 70.884 68.868 0.077 0.000 1.055 121 T HN 1.030 nan 8.240 nan 0.000 0.500 122 L N 1.155 122.573 121.223 0.326 0.000 2.438 122 L HA 0.684 5.029 4.340 0.007 0.000 0.270 122 L C -1.011 176.015 176.870 0.260 0.000 0.972 122 L CA -0.268 54.763 54.840 0.319 0.000 0.831 122 L CB 2.147 44.412 42.059 0.343 0.000 1.273 122 L HN 0.978 nan 8.230 nan 0.000 0.405 123 T N 4.035 118.686 114.554 0.162 0.000 2.916 123 T HA 0.511 4.865 4.350 0.007 0.000 0.292 123 T C -0.526 174.213 174.700 0.065 0.000 1.055 123 T CA -0.577 61.613 62.100 0.151 0.000 1.009 123 T CB 2.098 71.029 68.868 0.104 0.000 1.118 123 T HN 0.487 nan 8.240 nan 0.000 0.497 124 L N 0.000 121.273 121.223 0.083 0.000 2.949 124 L HA 0.000 4.344 4.340 0.007 0.000 0.249 124 L CA 0.000 54.854 54.840 0.024 0.000 0.813 124 L CB 0.000 42.096 42.059 0.062 0.000 0.961 124 L HN 0.000 nan 8.230 nan 0.000 0.502