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 1mvb_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYSI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 0.000 177.629 177.584 0.075 0.000 1.274 1 A CA 0.000 52.069 52.037 0.054 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 S N 0.202 115.954 115.700 0.088 0.000 2.560 2 S HA 0.520 4.990 4.470 0.000 0.000 0.283 2 S C -0.408 174.276 174.600 0.141 0.000 1.141 2 S CA 0.153 58.429 58.200 0.126 0.000 0.902 2 S CB 0.890 64.171 63.200 0.134 0.000 1.104 2 S HN 1.656 nan 8.310 nan 0.000 0.454 3 N N 2.280 121.090 118.700 0.182 0.000 2.184 3 N HA 0.146 4.886 4.740 0.000 0.000 0.206 3 N C -0.304 175.416 175.510 0.349 0.000 1.151 3 N CA -0.150 53.018 53.050 0.196 0.000 0.878 3 N CB -0.031 38.542 38.487 0.144 0.000 1.014 3 N HN 0.379 nan 8.380 nan 0.000 0.512 4 F N 3.337 123.362 119.950 0.126 0.000 2.626 4 F HA 0.413 4.940 4.527 0.000 0.000 0.353 4 F C -0.059 175.814 175.800 0.122 0.000 1.230 4 F CA -0.820 57.215 58.000 0.058 0.000 1.298 4 F CB -0.881 38.044 39.000 -0.123 0.000 1.670 4 F HN 0.054 nan 8.300 nan 0.000 0.633 5 T N 0.206 114.949 114.554 0.316 0.000 2.804 5 T HA 0.344 4.694 4.350 0.000 0.000 0.290 5 T C -0.513 174.455 174.700 0.446 0.000 1.099 5 T CA -1.044 61.174 62.100 0.197 0.000 1.011 5 T CB 1.624 70.589 68.868 0.161 0.000 1.291 5 T HN 0.397 nan 8.240 nan 0.000 0.523 6 Q N 0.378 120.326 119.800 0.247 0.000 2.373 6 Q HA 0.518 4.858 4.340 0.000 0.000 0.255 6 Q C -1.206 174.973 176.000 0.298 0.000 0.980 6 Q CA -0.563 55.379 55.803 0.232 0.000 0.882 6 Q CB 0.207 28.991 28.738 0.076 0.000 1.249 6 Q HN 0.670 nan 8.270 nan 0.000 0.438 7 F N -0.381 119.558 119.950 -0.019 0.000 2.711 7 F HA 0.560 5.087 4.527 -0.000 0.000 0.313 7 F C -1.864 173.871 175.800 -0.107 0.000 1.141 7 F CA -1.370 56.583 58.000 -0.078 0.000 0.941 7 F CB 0.702 39.626 39.000 -0.127 0.000 1.349 7 F HN 0.166 nan 8.300 nan 0.000 0.464 8 V N 3.136 123.072 119.914 0.036 0.000 2.385 8 V HA 0.151 4.271 4.120 0.000 0.000 0.269 8 V C 0.594 176.633 176.094 -0.092 0.000 1.043 8 V CA -0.182 62.058 62.300 -0.101 0.000 0.906 8 V CB 0.772 32.574 31.823 -0.035 0.000 0.995 8 V HN 0.876 nan 8.190 nan 0.000 0.467 9 L N 6.563 127.604 121.223 -0.303 0.000 2.162 9 L HA 0.246 4.586 4.340 0.000 0.000 0.205 9 L C 0.664 177.453 176.870 -0.135 0.000 1.086 9 L CA 1.666 56.372 54.840 -0.223 0.000 0.778 9 L CB 0.547 42.385 42.059 -0.368 0.000 0.928 9 L HN 0.458 nan 8.230 nan 0.000 0.446 10 V N 0.887 120.689 119.914 -0.187 0.000 2.419 10 V HA 0.281 4.401 4.120 0.000 0.000 0.287 10 V C -0.831 175.205 176.094 -0.097 0.000 1.017 10 V CA -1.098 61.127 62.300 -0.125 0.000 0.844 10 V CB 1.237 32.967 31.823 -0.155 0.000 1.011 10 V HN 0.024 nan 8.190 nan 0.000 0.429 11 D N 4.001 124.368 120.400 -0.054 0.000 2.338 11 D HA 0.135 4.775 4.640 0.000 0.000 0.255 11 D C 0.034 176.313 176.300 -0.036 0.000 1.237 11 D CA 0.169 54.144 54.000 -0.041 0.000 0.883 11 D CB 0.817 41.603 40.800 -0.023 0.000 1.087 11 D HN 0.425 nan 8.370 nan 0.000 0.485 12 N N 1.557 120.233 118.700 -0.041 0.000 2.538 12 N HA 0.154 4.894 4.740 0.000 0.000 0.291 12 N C 0.548 176.044 175.510 -0.024 0.000 1.323 12 N CA -0.217 52.815 53.050 -0.030 0.000 0.934 12 N CB 0.795 39.261 38.487 -0.035 0.000 1.255 12 N HN 0.609 nan 8.380 nan 0.000 0.509 13 G N 0.326 109.113 108.800 -0.022 0.000 2.366 13 G HA2 -0.221 3.739 3.960 0.000 0.000 0.299 13 G HA3 -0.221 3.739 3.960 0.000 0.000 0.299 13 G C 1.092 175.980 174.900 -0.019 0.000 1.020 13 G CA 0.856 45.946 45.100 -0.017 0.000 1.026 13 G HN 0.755 nan 8.290 nan 0.000 0.512 14 G N -1.868 106.918 108.800 -0.024 0.000 2.299 14 G HA2 0.053 4.013 3.960 0.000 0.000 0.237 14 G HA3 0.053 4.013 3.960 0.000 0.000 0.237 14 G C 0.675 175.559 174.900 -0.028 0.000 1.027 14 G CA 1.244 46.330 45.100 -0.024 0.000 0.619 14 G HN 2.622 nan 8.290 nan 0.000 0.513 15 T N -2.738 111.800 114.554 -0.027 0.000 2.847 15 T HA 0.676 5.027 4.350 0.000 0.000 0.291 15 T C 0.953 175.633 174.700 -0.033 0.000 0.998 15 T CA 0.642 62.725 62.100 -0.028 0.000 0.967 15 T CB 1.384 70.240 68.868 -0.021 0.000 0.954 15 T HN 2.188 nan 8.240 nan 0.000 0.441 16 G N 2.550 111.325 108.800 -0.041 0.000 2.165 16 G HA2 -0.161 3.800 3.960 0.000 0.000 0.226 16 G HA3 -0.161 3.800 3.960 0.000 0.000 0.226 16 G C -0.476 174.382 174.900 -0.070 0.000 1.035 16 G CA -0.467 44.605 45.100 -0.048 0.000 0.744 16 G HN 0.827 nan 8.290 nan 0.000 0.501 17 D N -0.326 120.026 120.400 -0.080 0.000 2.345 17 D HA 0.447 5.087 4.640 0.000 0.000 0.247 17 D C 0.680 176.881 176.300 -0.165 0.000 1.108 17 D CA -0.091 53.845 54.000 -0.107 0.000 0.894 17 D CB 1.785 42.532 40.800 -0.089 0.000 1.203 17 D HN 0.125 nan 8.370 nan 0.000 0.430 18 V N 2.435 122.199 119.914 -0.250 0.000 2.383 18 V HA 0.282 4.402 4.120 0.000 0.000 0.275 18 V C 0.516 176.392 176.094 -0.363 0.000 1.036 18 V CA -0.242 61.823 62.300 -0.392 0.000 0.889 18 V CB 1.387 32.754 31.823 -0.760 0.000 0.985 18 V HN 0.485 nan 8.190 nan 0.000 0.459 19 T N 4.527 118.898 114.554 -0.304 0.000 2.823 19 T HA 0.574 4.924 4.350 0.000 0.000 0.279 19 T C -0.571 173.944 174.700 -0.309 0.000 0.998 19 T CA -0.349 61.578 62.100 -0.288 0.000 0.994 19 T CB 1.924 70.688 68.868 -0.174 0.000 0.960 19 T HN 0.356 nan 8.240 nan 0.000 0.448 20 V N 2.445 122.104 119.914 -0.426 0.000 2.495 20 V HA 0.804 4.924 4.120 0.000 0.000 0.298 20 V C -0.351 175.674 176.094 -0.116 0.000 1.031 20 V CA -0.544 61.558 62.300 -0.329 0.000 0.871 20 V CB 1.462 32.941 31.823 -0.574 0.000 0.988 20 V HN 1.098 nan 8.190 nan 0.000 0.432 21 A N 7.383 130.232 122.820 0.047 0.000 2.355 21 A HA 0.946 5.266 4.320 0.000 0.000 0.324 21 A C -2.870 174.729 177.584 0.024 0.000 1.117 21 A CA -2.076 50.011 52.037 0.083 0.000 0.785 21 A CB 1.600 20.590 19.000 -0.017 0.000 1.254 21 A HN 0.640 nan 8.150 nan 0.000 0.453 22 P HA 0.012 nan 4.420 nan 0.000 0.264 22 P C 0.622 177.698 177.300 -0.374 0.000 1.183 22 P CA 0.864 63.466 63.100 -0.830 0.000 0.763 22 P CB 1.015 31.844 31.700 -1.452 0.000 0.807 23 S N 2.265 117.850 115.700 -0.190 0.000 2.818 23 S HA 0.121 4.591 4.470 0.000 0.000 0.251 23 S C 0.305 174.941 174.600 0.059 0.000 1.083 23 S CA -0.044 58.138 58.200 -0.031 0.000 0.871 23 S CB 0.087 63.300 63.200 0.022 0.000 0.831 23 S HN 0.552 nan 8.310 nan 0.000 0.470 24 N N -0.529 118.261 118.700 0.150 0.000 2.555 24 N HA 0.226 4.966 4.740 0.000 0.000 0.265 24 N C -2.263 173.369 175.510 0.204 0.000 1.135 24 N CA -0.255 52.897 53.050 0.170 0.000 0.925 24 N CB 1.376 39.926 38.487 0.104 0.000 1.662 24 N HN 0.161 nan 8.380 nan 0.000 0.489 25 F N 2.201 122.142 119.950 -0.015 0.000 2.749 25 F HA 0.523 5.050 4.527 -0.000 0.000 0.380 25 F C -0.329 175.397 175.800 -0.122 0.000 1.365 25 F CA -0.811 57.069 58.000 -0.201 0.000 1.186 25 F CB -0.233 38.536 39.000 -0.385 0.000 1.080 25 F HN 0.545 nan 8.300 nan 0.000 0.513 26 A N 1.063 123.979 122.820 0.158 0.000 2.366 26 A HA 0.422 4.742 4.320 0.000 0.000 0.272 26 A C 0.720 178.329 177.584 0.042 0.000 1.135 26 A CA 0.151 52.220 52.037 0.053 0.000 0.804 26 A CB -0.258 18.770 19.000 0.046 0.000 1.064 26 A HN 0.646 nan 8.150 nan 0.000 0.499 27 N N 0.655 119.339 118.700 -0.027 0.000 2.747 27 N HA -0.183 4.557 4.740 0.000 0.000 0.249 27 N C 0.771 176.278 175.510 -0.006 0.000 1.107 27 N CA 1.662 54.697 53.050 -0.025 0.000 0.707 27 N CB -1.276 37.212 38.487 0.003 0.000 1.054 27 N HN 2.041 nan 8.380 nan 0.000 0.555 28 G N -2.258 106.519 108.800 -0.038 0.000 2.155 28 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 28 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 28 G C -0.036 175.027 174.900 0.270 0.000 0.983 28 G CA 0.330 45.473 45.100 0.071 0.000 0.676 28 G HN 0.528 nan 8.290 nan 0.000 0.528 29 V N 0.954 121.026 119.914 0.262 0.000 2.313 29 V HA 0.742 4.862 4.120 0.000 0.000 0.278 29 V C 0.679 176.780 176.094 0.012 0.000 1.017 29 V CA -0.463 61.923 62.300 0.143 0.000 0.823 29 V CB 1.242 33.125 31.823 0.100 0.000 1.010 29 V HN 1.026 nan 8.190 nan 0.000 0.443 30 A N 4.409 127.014 122.820 -0.357 0.000 2.362 30 A HA 0.614 4.934 4.320 0.000 0.000 0.276 30 A C 0.049 177.454 177.584 -0.297 0.000 1.153 30 A CA -0.199 51.273 52.037 -0.941 0.000 0.813 30 A CB 0.370 18.504 19.000 -1.443 0.000 1.081 30 A HN 0.868 nan 8.150 nan 0.000 0.507 31 E N 3.006 123.097 120.200 -0.181 0.000 2.248 31 E HA 0.469 4.819 4.350 0.000 0.000 0.267 31 E C -1.506 175.174 176.600 0.134 0.000 0.877 31 E CA -0.584 55.892 56.400 0.127 0.000 0.759 31 E CB 1.193 30.965 29.700 0.120 0.000 1.182 31 E HN 0.757 nan 8.360 nan 0.000 0.418 32 W N 4.707 126.104 121.300 0.162 0.000 2.736 32 W HA 0.532 5.192 4.660 -0.000 0.000 0.335 32 W C -0.594 175.943 176.519 0.031 0.000 1.059 32 W CA -0.825 56.571 57.345 0.084 0.000 1.226 32 W CB 1.845 31.360 29.460 0.093 0.000 1.416 32 W HN 0.376 nan 8.180 nan 0.000 0.505 33 I N 1.850 122.544 120.570 0.207 0.000 2.722 33 I HA 0.133 4.303 4.170 0.000 0.000 0.295 33 I C 0.438 176.588 176.117 0.056 0.000 1.161 33 I CA -0.747 60.624 61.300 0.118 0.000 1.032 33 I CB 1.898 39.949 38.000 0.084 0.000 1.244 33 I HN 0.317 nan 8.210 nan 0.000 0.421 34 S N 3.142 118.869 115.700 0.045 0.000 2.645 34 S HA 0.454 4.924 4.470 0.000 0.000 0.266 34 S C 0.332 174.935 174.600 0.005 0.000 1.258 34 S CA -0.401 57.794 58.200 -0.008 0.000 0.990 34 S CB 1.640 64.831 63.200 -0.016 0.000 0.967 34 S HN 0.615 nan 8.310 nan 0.000 0.556 35 S N 0.712 116.402 115.700 -0.018 0.000 2.634 35 S HA 0.392 4.862 4.470 0.000 0.000 0.261 35 S C 0.450 175.049 174.600 -0.001 0.000 1.271 35 S CA -0.170 58.023 58.200 -0.011 0.000 0.985 35 S CB -0.690 62.496 63.200 -0.024 0.000 0.968 35 S HN 0.871 nan 8.310 nan 0.000 0.568 36 N N -0.514 118.183 118.700 -0.004 0.000 5.833 36 N HA -0.179 4.561 4.740 0.000 0.000 0.357 36 N C -0.828 174.683 175.510 0.001 0.000 0.922 36 N CA 0.853 53.902 53.050 -0.003 0.000 1.099 36 N CB -1.301 37.183 38.487 -0.004 0.000 0.862 36 N HN 0.667 nan 8.380 nan 0.000 0.427 37 S N 0.992 116.690 115.700 -0.002 0.000 2.626 37 S HA -0.082 4.388 4.470 0.000 0.000 0.303 37 S C 1.490 176.091 174.600 0.002 0.000 1.256 37 S CA 0.318 58.517 58.200 -0.002 0.000 1.069 37 S CB 0.942 64.136 63.200 -0.010 0.000 0.807 37 S HN 0.549 nan 8.310 nan 0.000 0.500 38 R N 3.606 124.109 120.500 0.006 0.000 2.152 38 R HA -0.120 4.220 4.340 0.000 0.000 0.232 38 R C 2.236 178.538 176.300 0.003 0.000 1.117 38 R CA 2.063 58.171 56.100 0.013 0.000 0.981 38 R CB -1.013 29.298 30.300 0.018 0.000 0.870 38 R HN 0.744 nan 8.270 nan 0.000 0.451 39 S N -0.550 115.147 115.700 -0.005 0.000 2.419 39 S HA -0.145 4.325 4.470 0.000 0.000 0.233 39 S C 1.313 175.887 174.600 -0.042 0.000 1.016 39 S CA 1.053 59.243 58.200 -0.017 0.000 0.974 39 S CB -0.158 63.033 63.200 -0.016 0.000 0.786 39 S HN 0.566 nan 8.310 nan 0.000 0.492 40 Q N 0.632 120.406 119.800 -0.043 0.000 2.172 40 Q HA 0.530 4.870 4.340 0.000 0.000 0.217 40 Q C 0.039 176.008 176.000 -0.052 0.000 0.832 40 Q CA -0.138 55.621 55.803 -0.072 0.000 1.010 40 Q CB 0.944 29.647 28.738 -0.059 0.000 1.133 40 Q HN 0.638 nan 8.270 nan 0.000 0.489 41 A N 0.355 123.164 122.820 -0.019 0.000 2.316 41 A HA 0.457 4.777 4.320 0.000 0.000 0.284 41 A C -0.962 176.639 177.584 0.029 0.000 1.115 41 A CA -0.339 51.727 52.037 0.048 0.000 0.812 41 A CB 0.293 19.325 19.000 0.053 0.000 1.064 41 A HN 0.179 nan 8.150 nan 0.000 0.489 42 Y N 0.701 120.966 120.300 -0.059 0.000 2.326 42 Y HA 0.445 4.995 4.550 0.000 0.000 0.333 42 Y C 0.731 176.617 175.900 -0.025 0.000 1.240 42 Y CA 0.658 58.721 58.100 -0.062 0.000 1.365 42 Y CB 0.969 39.378 38.460 -0.085 0.000 1.289 42 Y HN 0.680 nan 8.280 nan 0.000 0.548 43 K N 1.385 121.867 120.400 0.136 0.000 2.501 43 K HA 0.745 5.065 4.320 0.000 0.000 0.252 43 K C -2.323 174.373 176.600 0.159 0.000 0.934 43 K CA -0.594 55.777 56.287 0.141 0.000 0.797 43 K CB 1.556 34.121 32.500 0.108 0.000 1.270 43 K HN 0.470 nan 8.250 nan 0.000 0.431 44 V N 2.608 122.660 119.914 0.229 0.000 2.638 44 V HA 0.521 4.641 4.120 0.000 0.000 0.306 44 V C -0.531 175.806 176.094 0.405 0.000 1.052 44 V CA -0.663 61.787 62.300 0.249 0.000 0.885 44 V CB 1.789 33.715 31.823 0.171 0.000 0.999 44 V HN 1.008 nan 8.190 nan 0.000 0.424 45 T N 0.340 115.089 114.554 0.325 0.000 2.906 45 T HA 0.773 5.123 4.350 0.000 0.000 0.295 45 T C -0.914 173.972 174.700 0.309 0.000 1.075 45 T CA -0.783 61.525 62.100 0.345 0.000 1.005 45 T CB 1.873 70.871 68.868 0.217 0.000 1.136 45 T HN 0.999 nan 8.240 nan 0.000 0.498 46 C N 2.440 121.917 119.300 0.296 0.000 2.891 46 C HA 0.884 5.344 4.460 0.000 0.000 0.342 46 C C -0.975 174.106 174.990 0.152 0.000 1.126 46 C CA 0.204 59.367 59.018 0.241 0.000 1.322 46 C CB 0.517 28.451 27.740 0.323 0.000 1.763 46 C HN 1.506 nan 8.230 nan 0.000 0.491 47 S N 4.330 120.112 115.700 0.138 0.000 2.541 47 S HA 0.876 5.346 4.470 0.000 0.000 0.271 47 S C -1.391 173.220 174.600 0.018 0.000 1.133 47 S CA -0.549 57.701 58.200 0.083 0.000 0.876 47 S CB 1.385 64.629 63.200 0.074 0.000 1.105 47 S HN 1.219 nan 8.310 nan 0.000 0.470 48 V N 2.371 122.235 119.914 -0.083 0.000 2.769 48 V HA 0.938 5.058 4.120 0.000 0.000 0.312 48 V C -0.303 175.679 176.094 -0.187 0.000 1.061 48 V CA -0.781 61.337 62.300 -0.304 0.000 0.931 48 V CB 1.737 33.243 31.823 -0.529 0.000 1.010 48 V HN 1.191 nan 8.190 nan 0.000 0.433 49 R N 2.955 123.337 120.500 -0.196 0.000 2.634 49 R HA 0.324 4.664 4.340 0.000 0.000 0.263 49 R C -1.490 174.742 176.300 -0.113 0.000 1.060 49 R CA -0.767 55.262 56.100 -0.118 0.000 0.898 49 R CB 1.869 32.129 30.300 -0.067 0.000 1.253 49 R HN 0.741 nan 8.270 nan 0.000 0.461 50 Q N 1.801 121.548 119.800 -0.089 0.000 2.359 50 Q HA 0.123 4.463 4.340 0.000 0.000 0.249 50 Q C 0.654 176.622 176.000 -0.054 0.000 1.181 50 Q CA 0.570 56.327 55.803 -0.076 0.000 0.897 50 Q CB 0.746 29.443 28.738 -0.068 0.000 1.424 50 Q HN 0.723 nan 8.270 nan 0.000 0.478 51 S N 1.467 117.140 115.700 -0.046 0.000 2.402 51 S HA -0.033 4.437 4.470 0.000 0.000 0.229 51 S C 0.856 175.444 174.600 -0.020 0.000 1.021 51 S CA 0.654 58.839 58.200 -0.026 0.000 0.974 51 S CB -0.063 63.130 63.200 -0.013 0.000 0.800 51 S HN 0.625 nan 8.310 nan 0.000 0.484 52 S N -0.720 114.964 115.700 -0.025 0.000 2.819 52 S HA 0.799 5.269 4.470 0.000 0.000 0.299 52 S C 0.898 175.479 174.600 -0.032 0.000 1.192 52 S CA -0.310 57.878 58.200 -0.020 0.000 0.847 52 S CB 0.736 63.932 63.200 -0.006 0.000 1.224 52 S HN 0.514 nan 8.310 nan 0.000 0.537 53 A N 0.218 123.023 122.820 -0.025 0.000 1.972 53 A HA 0.035 4.355 4.320 0.000 0.000 0.219 53 A C 1.873 179.416 177.584 -0.070 0.000 1.169 53 A CA 1.407 53.422 52.037 -0.036 0.000 0.635 53 A CB -0.806 18.185 19.000 -0.015 0.000 0.810 53 A HN 0.766 nan 8.150 nan 0.000 0.446 54 Q N -0.809 118.954 119.800 -0.062 0.000 2.217 54 Q HA 0.180 4.520 4.340 0.000 0.000 0.217 54 Q C -0.799 175.127 176.000 -0.122 0.000 0.844 54 Q CA -0.189 55.538 55.803 -0.127 0.000 0.957 54 Q CB 0.470 29.192 28.738 -0.027 0.000 1.127 54 Q HN 0.482 nan 8.270 nan 0.000 0.503 55 N N 0.905 119.563 118.700 -0.070 0.000 2.229 55 N HA 0.401 5.141 4.740 0.000 0.000 0.298 55 N C -0.981 174.496 175.510 -0.054 0.000 1.114 55 N CA -0.468 52.554 53.050 -0.047 0.000 0.776 55 N CB 1.882 40.365 38.487 -0.007 0.000 1.501 55 N HN -0.032 nan 8.380 nan 0.000 0.474 56 R N 0.712 121.184 120.500 -0.047 0.000 2.664 56 R HA 0.472 4.812 4.340 0.000 0.000 0.286 56 R C -0.437 175.834 176.300 -0.048 0.000 0.967 56 R CA -0.741 55.309 56.100 -0.083 0.000 0.933 56 R CB 2.378 32.611 30.300 -0.111 0.000 1.146 56 R HN 0.436 nan 8.270 nan 0.000 0.468 57 K N 2.463 122.804 120.400 -0.097 0.000 2.471 57 K HA 0.284 4.604 4.320 0.000 0.000 0.252 57 K C -1.576 174.982 176.600 -0.069 0.000 0.938 57 K CA -0.550 55.729 56.287 -0.014 0.000 0.796 57 K CB 1.104 33.607 32.500 0.005 0.000 1.161 57 K HN 0.417 nan 8.250 nan 0.000 0.425 58 Y N 1.000 121.312 120.300 0.019 0.000 2.310 58 Y HA 0.290 4.840 4.550 0.000 0.000 0.326 58 Y C 0.065 175.984 175.900 0.033 0.000 1.151 58 Y CA -0.212 57.904 58.100 0.027 0.000 1.195 58 Y CB 2.193 40.667 38.460 0.023 0.000 1.210 58 Y HN 0.417 nan 8.280 nan 0.000 0.483 59 S N 4.639 120.455 115.700 0.193 0.000 2.718 59 S HA 0.496 4.966 4.470 0.000 0.000 0.294 59 S C -0.887 173.801 174.600 0.146 0.000 1.157 59 S CA -0.609 57.673 58.200 0.137 0.000 1.121 59 S CB 0.041 63.298 63.200 0.095 0.000 1.015 59 S HN 0.304 nan 8.310 nan 0.000 0.479 60 I N 2.753 123.402 120.570 0.132 0.000 2.498 60 I HA 0.575 4.745 4.170 0.000 0.000 0.301 60 I C 0.118 176.303 176.117 0.113 0.000 0.984 60 I CA -0.717 60.656 61.300 0.122 0.000 1.204 60 I CB 1.085 39.133 38.000 0.081 0.000 1.362 60 I HN 0.426 nan 8.210 nan 0.000 0.471 61 K N 3.859 124.336 120.400 0.129 0.000 2.525 61 K HA 0.751 5.071 4.320 0.000 0.000 0.254 61 K C -1.581 175.100 176.600 0.134 0.000 0.934 61 K CA -0.661 55.706 56.287 0.133 0.000 0.802 61 K CB 3.217 35.805 32.500 0.147 0.000 1.295 61 K HN 0.300 nan 8.250 nan 0.000 0.433 62 V N 1.748 121.732 119.914 0.118 0.000 2.789 62 V HA 0.377 4.497 4.120 0.000 0.000 0.311 62 V C -0.977 175.143 176.094 0.044 0.000 1.073 62 V CA -0.877 61.479 62.300 0.094 0.000 0.921 62 V CB 2.180 34.052 31.823 0.082 0.000 1.009 62 V HN 0.737 nan 8.190 nan 0.000 0.426 63 E N 2.299 122.489 120.200 -0.017 0.000 2.224 63 E HA 0.598 4.948 4.350 0.000 0.000 0.265 63 E C -1.592 174.857 176.600 -0.251 0.000 0.878 63 E CA -0.604 55.673 56.400 -0.205 0.000 0.759 63 E CB 2.719 32.295 29.700 -0.206 0.000 1.164 63 E HN 0.411 nan 8.360 nan 0.000 0.414 64 V N 5.217 124.937 119.914 -0.323 0.000 2.357 64 V HA 0.347 4.467 4.120 0.000 0.000 0.284 64 V C -2.090 173.711 176.094 -0.489 0.000 1.018 64 V CA -1.697 60.325 62.300 -0.464 0.000 0.841 64 V CB 1.251 32.965 31.823 -0.181 0.000 0.991 64 V HN 0.558 nan 8.190 nan 0.000 0.437 65 P HA 0.381 nan 4.420 nan 0.000 0.284 65 P C -1.233 175.707 177.300 -0.600 0.000 1.258 65 P CA -0.920 61.859 63.100 -0.535 0.000 0.824 65 P CB 1.850 33.273 31.700 -0.462 0.000 1.038 66 K N 2.286 122.204 120.400 -0.804 0.000 2.292 66 K HA 0.294 4.614 4.320 0.000 0.000 0.270 66 K C -0.792 175.463 176.600 -0.575 0.000 1.062 66 K CA -0.666 55.050 56.287 -0.953 0.000 0.916 66 K CB -0.283 31.026 32.500 -1.986 0.000 1.166 66 K HN 0.125 nan 8.250 nan 0.000 0.458 67 V N 3.519 123.219 119.914 -0.357 0.000 2.673 67 V HA 0.476 4.596 4.120 0.000 0.000 0.303 67 V C 0.328 176.305 176.094 -0.194 0.000 1.046 67 V CA 0.720 62.885 62.300 -0.225 0.000 1.126 67 V CB 0.466 32.207 31.823 -0.137 0.000 0.934 67 V HN 0.958 nan 8.190 nan 0.000 0.487 68 A N 4.031 126.762 122.820 -0.148 0.000 2.586 68 A HA 0.769 5.089 4.320 0.000 0.000 0.290 68 A C -0.582 176.959 177.584 -0.071 0.000 1.086 68 A CA -0.616 51.357 52.037 -0.107 0.000 0.665 68 A CB 1.753 20.680 19.000 -0.121 0.000 1.279 68 A HN 0.590 nan 8.150 nan 0.000 0.423 69 T N 1.566 116.092 114.554 -0.048 0.000 2.792 69 T HA 0.525 4.875 4.350 0.000 0.000 0.280 69 T C -0.375 174.311 174.700 -0.023 0.000 0.990 69 T CA -0.182 61.898 62.100 -0.032 0.000 0.960 69 T CB 1.206 70.059 68.868 -0.024 0.000 0.939 69 T HN 0.657 nan 8.240 nan 0.000 0.439 70 Q N 2.432 122.221 119.800 -0.018 0.000 2.257 70 Q HA 0.450 4.790 4.340 0.000 0.000 0.255 70 Q C -1.101 174.896 176.000 -0.006 0.000 0.920 70 Q CA -0.398 55.400 55.803 -0.009 0.000 0.927 70 Q CB 0.752 29.486 28.738 -0.007 0.000 1.229 70 Q HN 0.528 nan 8.270 nan 0.000 0.433 71 T N 3.638 118.191 114.554 -0.002 0.000 2.833 71 T HA 0.455 4.805 4.350 0.000 0.000 0.297 71 T C -1.122 173.579 174.700 0.002 0.000 1.015 71 T CA -0.449 61.650 62.100 -0.001 0.000 0.963 71 T CB 1.155 70.022 68.868 -0.001 0.000 0.955 71 T HN 0.395 nan 8.240 nan 0.000 0.449 72 V N 2.508 122.423 119.914 0.002 0.000 2.525 72 V HA 0.645 4.765 4.120 0.000 0.000 0.299 72 V C 0.957 177.053 176.094 0.003 0.000 1.034 72 V CA -0.293 62.009 62.300 0.003 0.000 0.863 72 V CB 1.422 33.248 31.823 0.005 0.000 0.999 72 V HN 1.143 nan 8.190 nan 0.000 0.423 73 G N 3.693 112.495 108.800 0.003 0.000 2.225 73 G HA2 0.005 3.965 3.960 0.000 0.000 0.267 73 G HA3 0.005 3.965 3.960 0.000 0.000 0.267 73 G C 1.215 176.116 174.900 0.002 0.000 1.024 73 G CA 0.948 46.049 45.100 0.003 0.000 0.784 73 G HN 2.359 nan 8.290 nan 0.000 0.507 74 G N -3.219 105.581 108.800 0.001 0.000 2.176 74 G HA2 -0.039 3.921 3.960 0.000 0.000 0.253 74 G HA3 -0.039 3.921 3.960 0.000 0.000 0.253 74 G C 0.361 175.261 174.900 -0.000 0.000 0.979 74 G CA 0.500 45.600 45.100 0.000 0.000 0.641 74 G HN 1.671 nan 8.290 nan 0.000 0.530 75 V N 2.346 122.260 119.914 -0.000 0.000 2.370 75 V HA 0.525 4.645 4.120 0.000 0.000 0.279 75 V C 0.330 176.423 176.094 -0.002 0.000 1.029 75 V CA -0.414 61.886 62.300 -0.001 0.000 0.870 75 V CB 1.334 33.157 31.823 -0.000 0.000 0.984 75 V HN 0.509 nan 8.190 nan 0.000 0.451 76 E N 6.205 126.403 120.200 -0.003 0.000 2.179 76 E HA 0.781 5.131 4.350 0.000 0.000 0.275 76 E C -1.336 175.260 176.600 -0.007 0.000 0.945 76 E CA -0.815 55.581 56.400 -0.005 0.000 0.792 76 E CB 2.306 32.002 29.700 -0.007 0.000 1.125 76 E HN 0.462 nan 8.360 nan 0.000 0.397 77 L N 2.375 123.592 121.223 -0.009 0.000 2.370 77 L HA 0.471 4.811 4.340 0.000 0.000 0.266 77 L C -2.522 174.338 176.870 -0.017 0.000 1.002 77 L CA -2.710 52.124 54.840 -0.011 0.000 0.818 77 L CB 2.512 44.566 42.059 -0.008 0.000 1.325 77 L HN 0.397 nan 8.230 nan 0.000 0.418 78 P HA 0.210 nan 4.420 nan 0.000 0.287 78 P C -0.898 176.382 177.300 -0.034 0.000 1.307 78 P CA -0.241 62.842 63.100 -0.029 0.000 0.777 78 P CB 1.124 32.810 31.700 -0.024 0.000 0.883 79 V N 0.481 120.366 119.914 -0.048 0.000 3.156 79 V HA 0.963 5.083 4.120 0.000 0.000 0.310 79 V C -0.922 175.115 176.094 -0.096 0.000 1.234 79 V CA -1.759 60.508 62.300 -0.055 0.000 1.065 79 V CB 1.665 33.465 31.823 -0.038 0.000 1.088 79 V HN 0.407 nan 8.190 nan 0.000 0.451 80 A N 0.006 122.761 122.820 -0.109 0.000 2.258 80 A HA 0.848 5.168 4.320 0.000 0.000 0.316 80 A C 1.092 178.567 177.584 -0.181 0.000 1.279 80 A CA -0.064 51.859 52.037 -0.190 0.000 0.876 80 A CB 1.013 19.903 19.000 -0.183 0.000 1.170 80 A HN 2.069 nan 8.150 nan 0.000 0.520 81 A N 3.300 125.947 122.820 -0.288 0.000 1.978 81 A HA 0.183 4.503 4.320 0.000 0.000 0.220 81 A C 0.830 178.373 177.584 -0.068 0.000 1.170 81 A CA 1.663 53.576 52.037 -0.208 0.000 0.636 81 A CB -0.399 18.423 19.000 -0.296 0.000 0.810 81 A HN 1.464 nan 8.150 nan 0.000 0.448 82 W N -3.865 117.417 121.300 -0.030 0.000 2.929 82 W HA 0.672 5.332 4.660 -0.000 0.000 0.363 82 W C -1.329 175.144 176.519 -0.078 0.000 1.168 82 W CA -1.157 56.177 57.345 -0.019 0.000 1.163 82 W CB 0.333 29.793 29.460 -0.000 0.000 1.455 82 W HN -0.104 nan 8.180 nan 0.000 0.568 83 R N 1.006 121.718 120.500 0.353 0.000 2.673 83 R HA 0.530 4.870 4.340 0.000 0.000 0.281 83 R C -0.707 175.590 176.300 -0.005 0.000 0.991 83 R CA -0.806 55.298 56.100 0.006 0.000 0.896 83 R CB 2.682 32.744 30.300 -0.397 0.000 1.201 83 R HN 0.396 nan 8.270 nan 0.000 0.457 84 S N 1.626 117.295 115.700 -0.053 0.000 2.554 84 S HA 0.423 4.893 4.470 0.000 0.000 0.278 84 S C -1.028 173.415 174.600 -0.262 0.000 1.242 84 S CA -0.481 57.710 58.200 -0.016 0.000 1.051 84 S CB 0.595 63.832 63.200 0.061 0.000 0.986 84 S HN 0.367 nan 8.310 nan 0.000 0.502 85 Y N 1.500 121.837 120.300 0.061 0.000 2.338 85 Y HA 0.486 5.036 4.550 0.000 0.000 0.328 85 Y C -0.265 175.662 175.900 0.046 0.000 0.965 85 Y CA -0.947 57.184 58.100 0.051 0.000 1.208 85 Y CB 0.981 39.469 38.460 0.046 0.000 1.132 85 Y HN 0.504 nan 8.280 nan 0.000 0.469 86 L N 4.225 125.537 121.223 0.149 0.000 2.334 86 L HA 0.540 4.880 4.340 0.000 0.000 0.277 86 L C -0.705 176.240 176.870 0.125 0.000 1.075 86 L CA -0.137 54.771 54.840 0.113 0.000 0.804 86 L CB 0.917 43.024 42.059 0.080 0.000 1.174 86 L HN 0.665 nan 8.230 nan 0.000 0.438 87 N N 5.766 124.526 118.700 0.100 0.000 2.594 87 N HA 0.388 5.128 4.740 0.000 0.000 0.280 87 N C -1.666 173.887 175.510 0.071 0.000 1.156 87 N CA -0.302 52.803 53.050 0.092 0.000 0.831 87 N CB 1.189 39.730 38.487 0.089 0.000 1.379 87 N HN 0.765 nan 8.380 nan 0.000 0.536 88 M N 0.433 120.075 119.600 0.070 0.000 2.535 88 M HA 0.627 5.107 4.480 0.000 0.000 0.314 88 M C -0.925 175.417 176.300 0.070 0.000 1.153 88 M CA -0.699 54.637 55.300 0.059 0.000 0.924 88 M CB 2.738 35.364 32.600 0.045 0.000 1.710 88 M HN -0.016 nan 8.290 nan 0.000 0.451 89 E N 2.412 122.651 120.200 0.064 0.000 2.224 89 E HA 0.605 4.955 4.350 0.000 0.000 0.265 89 E C -1.884 174.763 176.600 0.079 0.000 0.878 89 E CA -0.926 55.521 56.400 0.080 0.000 0.759 89 E CB 3.241 32.979 29.700 0.065 0.000 1.164 89 E HN 0.596 nan 8.360 nan 0.000 0.414 90 L N 2.330 123.624 121.223 0.117 0.000 2.343 90 L HA 0.384 4.724 4.340 0.000 0.000 0.278 90 L C -0.952 176.015 176.870 0.162 0.000 0.996 90 L CA -0.091 54.814 54.840 0.109 0.000 0.831 90 L CB 1.844 43.938 42.059 0.058 0.000 1.232 90 L HN 0.373 nan 8.230 nan 0.000 0.413 91 T N 6.676 121.294 114.554 0.107 0.000 2.767 91 T HA 0.650 5.000 4.350 0.000 0.000 0.284 91 T C -0.197 174.561 174.700 0.097 0.000 0.973 91 T CA -0.037 62.122 62.100 0.098 0.000 0.996 91 T CB 0.560 69.466 68.868 0.063 0.000 0.927 91 T HN 0.422 nan 8.240 nan 0.000 0.456 92 I N 5.157 125.791 120.570 0.107 0.000 2.478 92 I HA 0.328 4.498 4.170 0.000 0.000 0.287 92 I C -2.532 173.616 176.117 0.052 0.000 1.042 92 I CA -2.744 58.612 61.300 0.093 0.000 1.067 92 I CB 2.436 40.517 38.000 0.135 0.000 1.233 92 I HN 0.302 nan 8.210 nan 0.000 0.431 93 P HA 0.100 nan 4.420 nan 0.000 0.269 93 P C 1.111 178.354 177.300 -0.096 0.000 1.215 93 P CA -0.203 62.903 63.100 0.011 0.000 0.780 93 P CB 0.592 32.396 31.700 0.172 0.000 0.898 94 I N -2.378 117.996 120.570 -0.327 0.000 3.083 94 I HA -0.106 4.064 4.170 0.000 0.000 0.273 94 I C 0.567 176.455 176.117 -0.381 0.000 1.297 94 I CA 1.300 62.381 61.300 -0.365 0.000 1.452 94 I CB -0.770 36.974 38.000 -0.428 0.000 1.078 94 I HN 0.095 nan 8.210 nan 0.000 0.484 95 F N 2.322 122.283 119.950 0.018 0.000 2.780 95 F HA 0.393 4.920 4.527 -0.000 0.000 0.299 95 F C 1.830 177.641 175.800 0.018 0.000 1.146 95 F CA -0.241 57.769 58.000 0.016 0.000 1.428 95 F CB -0.605 38.402 39.000 0.013 0.000 1.115 95 F HN 0.029 nan 8.300 nan 0.000 0.583 96 A N 1.185 124.091 122.820 0.143 0.000 2.451 96 A HA 0.394 4.714 4.320 0.000 0.000 0.266 96 A C 0.838 178.466 177.584 0.073 0.000 1.119 96 A CA -0.045 52.053 52.037 0.103 0.000 0.786 96 A CB -0.458 18.590 19.000 0.080 0.000 1.061 96 A HN 0.310 nan 8.150 nan 0.000 0.503 97 T N 0.932 115.526 114.554 0.067 0.000 2.770 97 T HA 0.162 4.512 4.350 0.000 0.000 0.281 97 T C 1.013 175.736 174.700 0.039 0.000 0.981 97 T CA -0.043 62.087 62.100 0.050 0.000 0.955 97 T CB 0.257 69.152 68.868 0.045 0.000 1.060 97 T HN 0.483 nan 8.240 nan 0.000 0.531 98 N N 0.274 118.992 118.700 0.031 0.000 2.223 98 N HA -0.047 4.693 4.740 0.000 0.000 0.185 98 N C 2.173 177.694 175.510 0.018 0.000 1.016 98 N CA 1.315 54.380 53.050 0.024 0.000 0.863 98 N CB -0.665 37.835 38.487 0.020 0.000 0.983 98 N HN 0.613 nan 8.380 nan 0.000 0.429 99 S N 0.709 116.420 115.700 0.018 0.000 2.368 99 S HA -0.106 4.364 4.470 0.000 0.000 0.225 99 S C 1.197 175.805 174.600 0.013 0.000 1.030 99 S CA 1.111 59.319 58.200 0.013 0.000 0.999 99 S CB -0.309 62.900 63.200 0.014 0.000 0.844 99 S HN 0.347 nan 8.310 nan 0.000 0.459 100 D N 1.193 121.606 120.400 0.022 0.000 2.123 100 D HA -0.075 4.565 4.640 0.000 0.000 0.196 100 D C 2.080 178.390 176.300 0.017 0.000 0.992 100 D CA 0.940 54.955 54.000 0.025 0.000 0.833 100 D CB -0.644 40.181 40.800 0.041 0.000 0.954 100 D HN 0.373 nan 8.370 nan 0.000 0.455 101 C N 0.876 120.186 119.300 0.017 0.000 2.425 101 C HA -0.075 4.385 4.460 0.000 0.000 0.277 101 C C 2.585 177.564 174.990 -0.018 0.000 1.280 101 C CA 0.327 59.346 59.018 0.002 0.000 1.744 101 C CB -0.837 26.909 27.740 0.010 0.000 1.989 101 C HN 0.404 nan 8.230 nan 0.000 0.491 102 E N 0.356 120.549 120.200 -0.011 0.000 2.110 102 E HA -0.201 4.149 4.350 0.000 0.000 0.193 102 E C 1.968 178.556 176.600 -0.020 0.000 0.988 102 E CA 0.831 57.220 56.400 -0.019 0.000 0.804 102 E CB -0.193 29.500 29.700 -0.012 0.000 0.745 102 E HN 0.495 nan 8.360 nan 0.000 0.458 103 L N 0.766 121.982 121.223 -0.012 0.000 2.056 103 L HA -0.132 4.208 4.340 0.000 0.000 0.207 103 L C 1.991 178.852 176.870 -0.016 0.000 1.078 103 L CA 1.330 56.164 54.840 -0.010 0.000 0.749 103 L CB -0.092 41.966 42.059 -0.002 0.000 0.901 103 L HN 0.128 nan 8.230 nan 0.000 0.433 104 I N -1.902 118.657 120.570 -0.018 0.000 2.226 104 I HA -0.298 3.872 4.170 0.000 0.000 0.245 104 I C 2.309 178.400 176.117 -0.043 0.000 1.100 104 I CA 1.114 62.398 61.300 -0.026 0.000 1.374 104 I CB -0.428 37.556 38.000 -0.027 0.000 1.057 104 I HN 0.042 nan 8.210 nan 0.000 0.413 105 V N 0.958 120.840 119.914 -0.054 0.000 2.295 105 V HA -0.289 3.831 4.120 0.000 0.000 0.246 105 V C 2.423 178.488 176.094 -0.048 0.000 1.049 105 V CA 1.855 64.116 62.300 -0.066 0.000 1.024 105 V CB -0.676 31.102 31.823 -0.074 0.000 0.648 105 V HN 0.392 nan 8.190 nan 0.000 0.447 106 K N 0.163 120.542 120.400 -0.036 0.000 2.147 106 K HA -0.121 4.199 4.320 0.000 0.000 0.205 106 K C 2.256 178.842 176.600 -0.025 0.000 1.049 106 K CA 1.396 57.666 56.287 -0.028 0.000 0.936 106 K CB -0.372 32.116 32.500 -0.021 0.000 0.722 106 K HN 0.491 nan 8.250 nan 0.000 0.446 107 A N 1.159 123.965 122.820 -0.023 0.000 1.930 107 A HA -0.121 4.199 4.320 0.000 0.000 0.217 107 A C 2.082 179.653 177.584 -0.021 0.000 1.175 107 A CA 1.273 53.299 52.037 -0.019 0.000 0.627 107 A CB -0.340 18.651 19.000 -0.015 0.000 0.815 107 A HN 0.178 nan 8.150 nan 0.000 0.443 108 M N -0.797 118.785 119.600 -0.029 0.000 2.200 108 M HA -0.176 4.304 4.480 0.000 0.000 0.265 108 M C 2.354 178.638 176.300 -0.028 0.000 1.066 108 M CA 1.421 56.703 55.300 -0.031 0.000 1.127 108 M CB -0.284 32.289 32.600 -0.045 0.000 1.379 108 M HN 0.525 nan 8.290 nan 0.000 0.420 109 Q N -0.587 119.194 119.800 -0.031 0.000 2.172 109 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 109 Q C 2.136 178.124 176.000 -0.019 0.000 0.964 109 Q CA 1.282 57.069 55.803 -0.027 0.000 0.855 109 Q CB -0.365 28.355 28.738 -0.031 0.000 0.918 109 Q HN 0.623 nan 8.270 nan 0.000 0.444 110 G N 1.658 110.447 108.800 -0.018 0.000 2.402 110 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 110 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 110 G C 1.446 176.338 174.900 -0.013 0.000 1.162 110 G CA 0.546 45.637 45.100 -0.015 0.000 0.777 110 G HN 0.251 nan 8.290 nan 0.000 0.539 111 L N 0.225 121.440 121.223 -0.013 0.000 2.043 111 L HA 0.019 4.359 4.340 0.000 0.000 0.212 111 L C 2.276 179.141 176.870 -0.008 0.000 1.075 111 L CA 1.643 56.476 54.840 -0.011 0.000 0.752 111 L CB -0.178 41.875 42.059 -0.010 0.000 0.891 111 L HN 0.203 nan 8.230 nan 0.000 0.432 112 L N -0.841 120.377 121.223 -0.008 0.000 2.607 112 L HA 0.103 4.443 4.340 0.000 0.000 0.228 112 L C 0.979 177.846 176.870 -0.004 0.000 1.123 112 L CA -0.235 54.602 54.840 -0.003 0.000 0.890 112 L CB -0.393 41.665 42.059 -0.002 0.000 1.103 112 L HN 0.129 nan 8.230 nan 0.000 0.468 113 K N 1.476 121.872 120.400 -0.007 0.000 2.485 113 K HA -0.070 4.250 4.320 0.000 0.000 0.277 113 K C -0.297 176.301 176.600 -0.003 0.000 0.990 113 K CA -0.185 56.098 56.287 -0.006 0.000 0.994 113 K CB 0.487 32.981 32.500 -0.009 0.000 0.906 113 K HN -0.107 nan 8.250 nan 0.000 0.488 114 D N 2.026 122.425 120.400 -0.001 0.000 2.487 114 D HA 0.095 4.735 4.640 0.000 0.000 0.243 114 D C 1.004 177.304 176.300 0.000 0.000 1.154 114 D CA 2.136 56.137 54.000 0.002 0.000 0.876 114 D CB 0.443 41.244 40.800 0.002 0.000 1.161 114 D HN 0.728 nan 8.370 nan 0.000 0.478 115 G N 2.832 111.633 108.800 0.002 0.000 2.279 115 G HA2 -0.279 3.681 3.960 0.000 0.000 0.223 115 G HA3 -0.279 3.681 3.960 0.000 0.000 0.223 115 G C 0.557 175.453 174.900 -0.006 0.000 1.015 115 G CA -0.313 44.787 45.100 0.000 0.000 0.621 115 G HN 0.558 nan 8.290 nan 0.000 0.506 116 N N 1.952 120.647 118.700 -0.009 0.000 2.415 116 N HA 0.370 5.110 4.740 0.000 0.000 0.248 116 N C -0.999 174.499 175.510 -0.020 0.000 1.271 116 N CA -0.930 52.111 53.050 -0.016 0.000 0.913 116 N CB 0.676 39.155 38.487 -0.014 0.000 1.129 116 N HN 0.067 nan 8.380 nan 0.000 0.444 117 P HA -0.143 nan 4.420 nan 0.000 0.215 117 P C 1.312 178.594 177.300 -0.030 0.000 1.163 117 P CA 1.341 64.411 63.100 -0.050 0.000 0.894 117 P CB 0.205 31.866 31.700 -0.065 0.000 0.791 118 I N -0.085 120.473 120.570 -0.019 0.000 2.142 118 I HA -0.149 4.021 4.170 0.000 0.000 0.240 118 I C -0.424 175.696 176.117 0.006 0.000 1.078 118 I CA 1.892 63.189 61.300 -0.005 0.000 1.343 118 I CB -1.894 36.104 38.000 -0.004 0.000 1.046 118 I HN 0.094 nan 8.210 nan 0.000 0.405 119 P HA -0.124 nan 4.420 nan 0.000 0.218 119 P C 1.481 178.792 177.300 0.019 0.000 1.149 119 P CA 1.784 64.892 63.100 0.013 0.000 0.817 119 P CB -0.107 31.599 31.700 0.009 0.000 0.785 120 S N -0.466 115.244 115.700 0.017 0.000 2.461 120 S HA 0.149 4.619 4.470 0.000 0.000 0.228 120 S C 2.215 176.844 174.600 0.049 0.000 1.005 120 S CA 0.622 58.840 58.200 0.029 0.000 0.942 120 S CB -0.975 62.239 63.200 0.025 0.000 0.776 120 S HN 0.117 nan 8.310 nan 0.000 0.514 121 A N 2.434 125.281 122.820 0.044 0.000 1.872 121 A HA 0.174 4.494 4.320 0.000 0.000 0.214 121 A C 2.140 179.758 177.584 0.056 0.000 1.187 121 A CA 1.142 53.221 52.037 0.070 0.000 0.614 121 A CB -0.796 18.235 19.000 0.052 0.000 0.826 121 A HN 0.498 nan 8.150 nan 0.000 0.442 122 I N 0.076 120.670 120.570 0.039 0.000 2.163 122 I HA -0.303 3.867 4.170 0.000 0.000 0.243 122 I C 2.871 179.008 176.117 0.035 0.000 1.085 122 I CA 1.230 62.550 61.300 0.033 0.000 1.347 122 I CB -0.365 37.653 38.000 0.030 0.000 1.044 122 I HN 0.340 nan 8.210 nan 0.000 0.408 123 A N 0.371 123.213 122.820 0.037 0.000 2.125 123 A HA 0.024 4.344 4.320 0.000 0.000 0.219 123 A C 1.997 179.603 177.584 0.037 0.000 1.156 123 A CA 1.700 53.759 52.037 0.037 0.000 0.671 123 A CB -0.519 18.502 19.000 0.035 0.000 0.794 123 A HN 0.476 nan 8.150 nan 0.000 0.459 124 A N -1.237 121.607 122.820 0.040 0.000 2.594 124 A HA 0.390 4.710 4.320 0.000 0.000 0.287 124 A C 0.523 178.122 177.584 0.026 0.000 1.227 124 A CA -0.054 52.005 52.037 0.036 0.000 0.952 124 A CB -0.223 18.807 19.000 0.051 0.000 1.161 124 A HN 0.353 nan 8.150 nan 0.000 0.524 125 N N 0.287 118.999 118.700 0.021 0.000 2.740 125 N HA -0.132 4.608 4.740 0.000 0.000 0.248 125 N C -0.437 175.081 175.510 0.013 0.000 1.062 125 N CA 1.348 54.402 53.050 0.006 0.000 0.704 125 N CB -1.069 37.413 38.487 -0.008 0.000 0.968 125 N HN 0.495 nan 8.380 nan 0.000 0.547 126 S N -1.735 113.988 115.700 0.039 0.000 2.704 126 S HA 0.853 5.323 4.470 0.000 0.000 0.296 126 S C 0.787 175.438 174.600 0.085 0.000 1.138 126 S CA -0.201 58.037 58.200 0.064 0.000 0.875 126 S CB 2.475 65.742 63.200 0.112 0.000 1.151 126 S HN 0.381 nan 8.310 nan 0.000 0.500 127 G N 0.068 108.939 108.800 0.117 0.000 2.857 127 G HA2 0.634 4.594 3.960 0.000 0.000 0.217 127 G HA3 0.634 4.594 3.960 0.000 0.000 0.217 127 G C -0.872 174.125 174.900 0.160 0.000 1.357 127 G CA -0.575 44.588 45.100 0.106 0.000 1.033 127 G HN 0.498 nan 8.290 nan 0.000 0.571 128 I N 0.577 121.204 120.570 0.096 0.000 2.440 128 I HA 0.467 4.637 4.170 0.000 0.000 0.294 128 I C -0.267 175.909 176.117 0.098 0.000 0.995 128 I CA -0.698 60.608 61.300 0.011 0.000 1.306 128 I CB 0.465 38.445 38.000 -0.033 0.000 1.407 128 I HN 0.657 nan 8.210 nan 0.000 0.501 129 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758