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 1ave_1_A DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YTTAVTATSN EIKESPLHGT DATA SEQUENCE ENTINKRTQP TFGFTVNWKF SESTTVFTGQ cFIDRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGINIFTR LRT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.628 176.600 0.046 0.000 0.988 3 K CA 0.000 56.309 56.287 0.036 0.000 0.838 3 K CB 0.000 32.526 32.500 0.043 0.000 1.064 4 c N 3.523 122.159 118.600 0.059 0.000 2.638 4 c HA 0.201 4.772 4.570 0.002 0.000 0.400 4 c C 0.532 174.662 174.090 0.066 0.000 1.421 4 c CA 0.446 56.825 56.329 0.084 0.000 1.492 4 c CB -1.317 41.236 42.510 0.071 0.000 2.372 4 c HN 0.305 nan 8.230 nan 0.000 0.618 5 S N 5.693 121.447 115.700 0.091 0.000 2.474 5 S HA 0.363 4.834 4.470 0.002 0.000 0.321 5 S C 1.010 175.672 174.600 0.103 0.000 1.080 5 S CA -0.876 57.354 58.200 0.050 0.000 1.106 5 S CB 0.416 63.626 63.200 0.016 0.000 0.984 5 S HN 0.698 nan 8.310 nan 0.000 0.464 6 L N 3.604 124.795 121.223 -0.054 0.000 2.127 6 L HA -0.037 4.304 4.340 0.002 0.000 0.211 6 L C 1.231 178.126 176.870 0.043 0.000 1.089 6 L CA 1.123 55.872 54.840 -0.152 0.000 0.757 6 L CB -1.579 40.057 42.059 -0.705 0.000 0.899 6 L HN 0.629 nan 8.230 nan 0.000 0.434 7 T N 0.603 115.114 114.554 -0.071 0.000 2.905 7 T HA 0.351 4.702 4.350 0.002 0.000 0.299 7 T C 0.704 175.344 174.700 -0.099 0.000 1.024 7 T CA 0.829 62.880 62.100 -0.080 0.000 1.151 7 T CB 0.754 69.579 68.868 -0.073 0.000 0.987 7 T HN 0.671 nan 8.240 nan 0.000 0.535 8 G N 2.921 111.643 108.800 -0.130 0.000 2.250 8 G HA2 0.109 4.070 3.960 0.002 0.000 0.252 8 G HA3 0.109 4.070 3.960 0.002 0.000 0.252 8 G C -1.808 172.937 174.900 -0.258 0.000 1.325 8 G CA -1.039 43.911 45.100 -0.250 0.000 1.091 8 G HN 0.681 nan 8.290 nan 0.000 0.476 9 K N -0.484 119.663 120.400 -0.421 0.000 2.397 9 K HA 0.625 4.946 4.320 0.002 0.000 0.253 9 K C -1.515 174.816 176.600 -0.449 0.000 0.932 9 K CA -0.430 55.681 56.287 -0.293 0.000 0.795 9 K CB 2.181 34.572 32.500 -0.181 0.000 1.159 9 K HN 0.486 nan 8.250 nan 0.000 0.424 10 W N 0.292 121.541 121.300 -0.086 0.000 2.902 10 W HA 0.543 5.204 4.660 0.002 0.000 0.346 10 W C 0.068 176.615 176.519 0.046 0.000 1.139 10 W CA -0.715 56.634 57.345 0.006 0.000 1.139 10 W CB 1.998 31.485 29.460 0.045 0.000 1.439 10 W HN 0.319 nan 8.180 nan 0.000 0.558 11 T N 1.105 115.872 114.554 0.354 0.000 2.901 11 T HA 0.477 4.828 4.350 0.002 0.000 0.293 11 T C -0.936 173.806 174.700 0.070 0.000 1.084 11 T CA -0.429 61.769 62.100 0.163 0.000 1.008 11 T CB 1.130 70.035 68.868 0.062 0.000 1.170 11 T HN 0.329 nan 8.240 nan 0.000 0.509 12 N N 0.517 119.143 118.700 -0.124 0.000 2.518 12 N HA 0.345 5.087 4.740 0.002 0.000 0.284 12 N C 0.671 176.109 175.510 -0.120 0.000 1.230 12 N CA -0.623 52.242 53.050 -0.308 0.000 0.941 12 N CB 1.233 39.566 38.487 -0.256 0.000 1.219 12 N HN 0.726 nan 8.380 nan 0.000 0.560 13 D N -0.182 120.153 120.400 -0.109 0.000 2.277 13 D HA -0.078 4.563 4.640 0.002 0.000 0.208 13 D C 1.171 177.470 176.300 -0.003 0.000 0.962 13 D CA 0.953 54.939 54.000 -0.022 0.000 0.865 13 D CB -0.045 40.764 40.800 0.015 0.000 0.939 13 D HN 0.405 nan 8.370 nan 0.000 0.510 14 L N -0.764 120.455 121.223 -0.008 0.000 2.607 14 L HA 0.397 4.738 4.340 0.002 0.000 0.228 14 L C 1.462 178.338 176.870 0.009 0.000 1.123 14 L CA 0.303 55.156 54.840 0.021 0.000 0.890 14 L CB 0.169 42.257 42.059 0.050 0.000 1.103 14 L HN 0.200 nan 8.230 nan 0.000 0.468 15 G N -0.425 108.367 108.800 -0.013 0.000 2.131 15 G HA2 -0.241 3.720 3.960 0.002 0.000 0.223 15 G HA3 -0.241 3.720 3.960 0.002 0.000 0.223 15 G C 0.230 175.120 174.900 -0.016 0.000 0.990 15 G CA 0.078 45.171 45.100 -0.013 0.000 0.671 15 G HN 0.246 nan 8.290 nan 0.000 0.521 16 S N 0.571 116.258 115.700 -0.022 0.000 2.580 16 S HA 0.602 5.073 4.470 0.002 0.000 0.274 16 S C 0.276 174.812 174.600 -0.107 0.000 1.329 16 S CA -0.384 57.801 58.200 -0.024 0.000 1.036 16 S CB 0.834 64.097 63.200 0.105 0.000 0.919 16 S HN 0.450 nan 8.310 nan 0.000 0.515 17 N N 1.754 120.349 118.700 -0.176 0.000 2.292 17 N HA 0.678 5.419 4.740 0.002 0.000 0.303 17 N C -0.761 174.553 175.510 -0.327 0.000 1.140 17 N CA -0.599 52.361 53.050 -0.150 0.000 0.788 17 N CB 1.669 40.107 38.487 -0.082 0.000 1.361 17 N HN 0.696 nan 8.380 nan 0.000 0.489 18 M N -1.453 118.041 119.600 -0.177 0.000 2.365 18 M HA 0.496 4.977 4.480 0.002 0.000 0.287 18 M C -1.481 174.774 176.300 -0.076 0.000 1.154 18 M CA -0.449 54.709 55.300 -0.237 0.000 0.941 18 M CB 2.266 34.630 32.600 -0.393 0.000 1.704 18 M HN 0.108 nan 8.290 nan 0.000 0.479 19 T N 3.943 118.441 114.554 -0.093 0.000 2.786 19 T HA 0.724 5.075 4.350 0.002 0.000 0.283 19 T C -1.135 173.520 174.700 -0.076 0.000 0.992 19 T CA -0.394 61.667 62.100 -0.065 0.000 0.954 19 T CB 0.811 69.645 68.868 -0.057 0.000 0.934 19 T HN 0.619 nan 8.240 nan 0.000 0.440 20 I N 3.420 123.945 120.570 -0.075 0.000 2.389 20 I HA 0.456 4.627 4.170 0.002 0.000 0.288 20 I C 1.227 177.302 176.117 -0.070 0.000 0.999 20 I CA -0.382 60.854 61.300 -0.107 0.000 1.129 20 I CB 1.672 39.530 38.000 -0.237 0.000 1.288 20 I HN 0.731 nan 8.210 nan 0.000 0.444 21 G N 4.306 113.104 108.800 -0.004 0.000 2.335 21 G HA2 0.389 4.350 3.960 0.002 0.000 0.285 21 G HA3 0.389 4.350 3.960 0.002 0.000 0.285 21 G C -0.163 174.746 174.900 0.015 0.000 1.448 21 G CA 0.085 45.198 45.100 0.022 0.000 1.070 21 G HN 0.748 nan 8.290 nan 0.000 0.564 22 A N -1.775 121.074 122.820 0.048 0.000 2.325 22 A HA 0.659 4.980 4.320 0.002 0.000 0.333 22 A C -0.120 177.526 177.584 0.103 0.000 1.155 22 A CA -0.474 51.589 52.037 0.043 0.000 0.814 22 A CB 1.488 20.504 19.000 0.028 0.000 1.206 22 A HN 0.862 nan 8.150 nan 0.000 0.482 23 V N 2.004 121.976 119.914 0.097 0.000 2.837 23 V HA 0.321 4.442 4.120 0.002 0.000 0.310 23 V C 0.369 176.524 176.094 0.102 0.000 1.059 23 V CA -0.719 61.675 62.300 0.156 0.000 1.004 23 V CB 1.267 33.181 31.823 0.153 0.000 1.045 23 V HN 1.051 nan 8.190 nan 0.000 0.465 24 N N 0.315 119.076 118.700 0.102 0.000 2.776 24 N HA 0.320 5.061 4.740 0.002 0.000 0.319 24 N C 0.893 176.436 175.510 0.055 0.000 1.316 24 N CA -0.509 52.580 53.050 0.065 0.000 0.890 24 N CB 0.846 39.365 38.487 0.054 0.000 1.165 24 N HN 0.535 nan 8.380 nan 0.000 0.596 25 S N 0.154 115.877 115.700 0.039 0.000 2.387 25 S HA -0.058 4.413 4.470 0.002 0.000 0.226 25 S C 1.354 175.973 174.600 0.032 0.000 1.026 25 S CA 1.177 59.396 58.200 0.032 0.000 0.972 25 S CB -0.168 63.046 63.200 0.024 0.000 0.814 25 S HN 0.365 nan 8.310 nan 0.000 0.477 26 R N 1.015 121.533 120.500 0.031 0.000 2.313 26 R HA 0.316 4.658 4.340 0.002 0.000 0.199 26 R C 1.369 177.686 176.300 0.030 0.000 0.958 26 R CA 0.526 56.639 56.100 0.023 0.000 1.047 26 R CB -0.569 29.739 30.300 0.014 0.000 0.955 26 R HN 0.324 nan 8.270 nan 0.000 0.481 27 G N 1.214 110.048 108.800 0.057 0.000 2.179 27 G HA2 -0.359 3.602 3.960 0.002 0.000 0.257 27 G HA3 -0.359 3.602 3.960 0.002 0.000 0.257 27 G C -0.492 174.482 174.900 0.123 0.000 1.010 27 G CA 0.408 45.569 45.100 0.101 0.000 0.736 27 G HN 0.518 nan 8.290 nan 0.000 0.513 28 E N -0.743 119.493 120.200 0.061 0.000 2.349 28 E HA 0.738 5.089 4.350 0.002 0.000 0.262 28 E C 0.155 176.824 176.600 0.115 0.000 1.088 28 E CA -0.315 56.069 56.400 -0.027 0.000 0.899 28 E CB 0.844 30.516 29.700 -0.047 0.000 1.044 28 E HN 0.928 nan 8.360 nan 0.000 0.420 29 F N -2.205 117.786 119.950 0.069 0.000 2.773 29 F HA 0.693 5.222 4.527 0.002 0.000 0.314 29 F C -1.267 174.594 175.800 0.101 0.000 1.160 29 F CA -0.880 57.151 58.000 0.051 0.000 0.920 29 F CB 1.130 40.128 39.000 -0.003 0.000 1.323 29 F HN 0.475 nan 8.300 nan 0.000 0.457 30 T N -1.270 113.496 114.554 0.354 0.000 2.762 30 T HA 0.944 5.295 4.350 0.002 0.000 0.301 30 T C -0.492 174.312 174.700 0.172 0.000 1.299 30 T CA -0.450 61.777 62.100 0.213 0.000 1.005 30 T CB 1.342 70.262 68.868 0.087 0.000 1.377 30 T HN 1.985 nan 8.240 nan 0.000 0.504 31 G N 0.122 108.973 108.800 0.085 0.000 2.335 31 G HA2 0.606 4.567 3.960 0.002 0.000 0.291 31 G HA3 0.606 4.567 3.960 0.002 0.000 0.291 31 G C -1.245 173.663 174.900 0.012 0.000 1.261 31 G CA -0.037 45.078 45.100 0.026 0.000 0.871 31 G HN 1.414 nan 8.290 nan 0.000 0.491 32 T N -2.762 111.789 114.554 -0.005 0.000 2.903 32 T HA 0.689 5.040 4.350 0.002 0.000 0.299 32 T C -1.764 172.962 174.700 0.042 0.000 1.093 32 T CA -0.646 61.474 62.100 0.034 0.000 1.002 32 T CB 2.488 71.378 68.868 0.036 0.000 1.127 32 T HN 0.995 nan 8.240 nan 0.000 0.488 33 Y N 0.769 121.077 120.300 0.013 0.000 2.376 33 Y HA 0.577 5.129 4.550 0.002 0.000 0.340 33 Y C -0.566 175.443 175.900 0.182 0.000 0.965 33 Y CA -0.548 57.600 58.100 0.081 0.000 1.078 33 Y CB 2.292 40.796 38.460 0.074 0.000 1.193 33 Y HN 0.917 nan 8.280 nan 0.000 0.452 34 T N 3.425 118.036 114.554 0.095 0.000 2.912 34 T HA 0.159 4.510 4.350 0.002 0.000 0.326 34 T C -0.322 174.525 174.700 0.245 0.000 1.080 34 T CA -0.640 61.582 62.100 0.204 0.000 1.000 34 T CB 0.800 69.704 68.868 0.061 0.000 1.008 34 T HN 0.627 nan 8.240 nan 0.000 0.473 35 T N 1.994 116.873 114.554 0.543 0.000 2.832 35 T HA 0.473 4.825 4.350 0.002 0.000 0.296 35 T C 1.512 176.311 174.700 0.166 0.000 0.968 35 T CA -0.203 62.182 62.100 0.475 0.000 1.107 35 T CB 0.503 69.623 68.868 0.420 0.000 0.916 35 T HN 0.639 nan 8.240 nan 0.000 0.517 36 A N 4.771 127.662 122.820 0.119 0.000 1.969 36 A HA 0.238 4.560 4.320 0.002 0.000 0.218 36 A C 1.010 178.597 177.584 0.005 0.000 1.169 36 A CA 1.523 53.582 52.037 0.038 0.000 0.635 36 A CB -0.453 18.566 19.000 0.031 0.000 0.810 36 A HN 0.995 nan 8.150 nan 0.000 0.445 37 V N -3.766 116.153 119.914 0.008 0.000 3.001 37 V HA 0.824 4.945 4.120 0.002 0.000 0.314 37 V C -0.417 175.634 176.094 -0.072 0.000 1.099 37 V CA -0.019 62.264 62.300 -0.029 0.000 0.989 37 V CB 1.413 33.228 31.823 -0.013 0.000 1.040 37 V HN 0.621 nan 8.190 nan 0.000 0.434 38 T N -0.690 113.818 114.554 -0.076 0.000 2.864 38 T HA 0.801 5.152 4.350 0.002 0.000 0.299 38 T C 0.252 174.904 174.700 -0.080 0.000 1.166 38 T CA -0.059 61.987 62.100 -0.090 0.000 1.007 38 T CB 1.901 70.770 68.868 0.002 0.000 1.219 38 T HN 1.750 nan 8.240 nan 0.000 0.506 39 A N 0.831 123.585 122.820 -0.110 0.000 2.390 39 A HA 0.512 4.833 4.320 0.002 0.000 0.232 39 A C 0.977 178.526 177.584 -0.058 0.000 1.233 39 A CA -0.035 51.953 52.037 -0.082 0.000 0.907 39 A CB 0.004 18.942 19.000 -0.103 0.000 0.967 39 A HN 0.779 nan 8.150 nan 0.000 0.512 40 T N 1.188 115.718 114.554 -0.039 0.000 2.895 40 T HA 0.395 4.746 4.350 0.002 0.000 0.283 40 T C 0.153 174.870 174.700 0.028 0.000 1.014 40 T CA -0.219 61.878 62.100 -0.005 0.000 1.037 40 T CB 1.082 69.955 68.868 0.008 0.000 1.006 40 T HN 0.248 nan 8.240 nan 0.000 0.468 41 S N 4.045 119.757 115.700 0.020 0.000 3.072 41 S HA 0.366 4.837 4.470 0.002 0.000 0.306 41 S C -0.046 174.580 174.600 0.043 0.000 1.207 41 S CA -0.674 57.538 58.200 0.020 0.000 1.008 41 S CB -0.770 62.437 63.200 0.011 0.000 1.390 41 S HN 0.750 nan 8.310 nan 0.000 0.523 42 N N 1.399 120.136 118.700 0.062 0.000 3.392 42 N HA 0.000 4.741 4.740 0.002 0.000 0.223 42 N C -1.275 174.275 175.510 0.067 0.000 1.137 42 N CA -0.233 52.877 53.050 0.100 0.000 0.991 42 N CB 0.982 39.570 38.487 0.168 0.000 1.602 42 N HN 0.726 nan 8.380 nan 0.000 0.702 43 E N 4.728 124.924 120.200 -0.007 0.000 3.490 43 E HA -0.155 4.196 4.350 0.002 0.000 0.232 43 E C -0.037 176.395 176.600 -0.280 0.000 0.943 43 E CA 0.336 56.677 56.400 -0.097 0.000 0.933 43 E CB 0.147 29.821 29.700 -0.044 0.000 0.890 43 E HN 0.381 nan 8.360 nan 0.000 0.576 44 I N 4.688 124.924 120.570 -0.557 0.000 2.880 44 I HA -0.124 4.047 4.170 0.002 0.000 0.296 44 I C 0.807 176.589 176.117 -0.557 0.000 1.220 44 I CA 1.132 61.798 61.300 -1.056 0.000 1.435 44 I CB 0.213 37.839 38.000 -0.624 0.000 1.339 44 I HN 0.562 nan 8.210 nan 0.000 0.583 45 K N 5.059 125.172 120.400 -0.479 0.000 2.480 45 K HA 0.342 4.663 4.320 0.002 0.000 0.258 45 K C -0.918 175.793 176.600 0.186 0.000 0.990 45 K CA -0.919 55.368 56.287 0.001 0.000 0.857 45 K CB 1.998 34.618 32.500 0.199 0.000 1.384 45 K HN 0.495 nan 8.250 nan 0.000 0.446 46 E N 1.304 121.604 120.200 0.166 0.000 2.316 46 E HA 0.150 4.501 4.350 0.002 0.000 0.275 46 E C -0.992 175.753 176.600 0.241 0.000 1.029 46 E CA 0.157 56.675 56.400 0.196 0.000 0.871 46 E CB 0.840 30.608 29.700 0.112 0.000 1.022 46 E HN 0.406 nan 8.360 nan 0.000 0.418 47 S N 4.412 120.277 115.700 0.275 0.000 2.599 47 S HA 0.552 5.023 4.470 0.002 0.000 0.287 47 S C -2.592 172.057 174.600 0.081 0.000 1.105 47 S CA -1.270 57.038 58.200 0.180 0.000 0.899 47 S CB 1.986 65.300 63.200 0.189 0.000 1.100 47 S HN 0.508 nan 8.310 nan 0.000 0.482 48 P HA 0.526 nan 4.420 nan 0.000 0.281 48 P C -1.388 175.894 177.300 -0.030 0.000 1.249 48 P CA -0.582 62.515 63.100 -0.006 0.000 0.810 48 P CB 0.392 32.081 31.700 -0.018 0.000 1.008 49 L N -0.760 120.478 121.223 0.026 0.000 2.393 49 L HA 0.813 5.154 4.340 0.002 0.000 0.260 49 L C -0.772 176.185 176.870 0.145 0.000 1.002 49 L CA -0.907 53.985 54.840 0.087 0.000 0.818 49 L CB 2.116 44.236 42.059 0.102 0.000 1.369 49 L HN 0.263 nan 8.230 nan 0.000 0.412 50 H N 0.164 119.246 119.070 0.021 0.000 2.782 50 H HA 0.864 5.421 4.556 0.002 0.000 0.347 50 H C -0.565 174.687 175.328 -0.127 0.000 1.038 50 H CA -0.161 55.839 56.048 -0.079 0.000 1.255 50 H CB 1.890 31.610 29.762 -0.071 0.000 1.623 50 H HN 1.008 nan 8.280 nan 0.000 0.525 51 G N 1.417 109.857 108.800 -0.599 0.000 3.247 51 G HA2 0.590 4.551 3.960 0.002 0.000 0.226 51 G HA3 0.590 4.551 3.960 0.002 0.000 0.226 51 G C -1.090 173.178 174.900 -1.054 0.000 1.220 51 G CA -0.514 44.070 45.100 -0.860 0.000 0.875 51 G HN 0.681 nan 8.290 nan 0.000 0.606 52 T N -0.584 113.432 114.554 -0.897 0.000 3.033 52 T HA 0.421 4.772 4.350 0.002 0.000 0.362 52 T C -2.207 172.644 174.700 0.251 0.000 1.723 52 T CA -0.543 61.383 62.100 -0.289 0.000 1.110 52 T CB 1.732 70.501 68.868 -0.165 0.000 1.515 52 T HN 0.561 nan 8.240 nan 0.000 0.484 53 E N 2.711 123.081 120.200 0.285 0.000 2.274 53 E HA 0.326 4.678 4.350 0.002 0.000 0.269 53 E C -0.780 175.918 176.600 0.164 0.000 0.891 53 E CA -0.623 55.967 56.400 0.317 0.000 0.784 53 E CB 1.334 31.251 29.700 0.361 0.000 1.225 53 E HN 0.672 nan 8.360 nan 0.000 0.412 54 N N 1.660 120.438 118.700 0.130 0.000 2.412 54 N HA -0.051 4.690 4.740 0.002 0.000 0.254 54 N C 0.966 176.512 175.510 0.061 0.000 1.232 54 N CA 0.917 54.010 53.050 0.070 0.000 0.880 54 N CB 0.798 39.311 38.487 0.042 0.000 1.076 54 N HN 0.459 nan 8.380 nan 0.000 0.458 55 T N 1.026 115.606 114.554 0.043 0.000 3.010 55 T HA 0.131 4.483 4.350 0.002 0.000 0.252 55 T C 0.900 175.615 174.700 0.024 0.000 1.047 55 T CA -0.189 61.932 62.100 0.035 0.000 1.140 55 T CB -0.064 68.823 68.868 0.032 0.000 0.885 55 T HN 0.286 nan 8.240 nan 0.000 0.464 56 I N 3.097 123.678 120.570 0.019 0.000 2.993 56 I HA -0.096 4.076 4.170 0.002 0.000 0.301 56 I C 0.907 177.032 176.117 0.013 0.000 1.229 56 I CA -0.224 61.084 61.300 0.013 0.000 1.435 56 I CB -0.159 37.846 38.000 0.009 0.000 1.328 56 I HN 0.261 nan 8.210 nan 0.000 0.584 57 N N 5.746 124.454 118.700 0.012 0.000 2.328 57 N HA -0.093 4.648 4.740 0.002 0.000 0.290 57 N C 0.398 175.915 175.510 0.012 0.000 1.355 57 N CA 0.640 53.698 53.050 0.013 0.000 1.009 57 N CB 0.099 38.593 38.487 0.012 0.000 1.426 57 N HN 0.307 nan 8.380 nan 0.000 0.488 58 K N 1.462 121.869 120.400 0.012 0.000 2.668 58 K HA 0.061 4.382 4.320 0.002 0.000 0.142 58 K C 0.777 177.383 176.600 0.010 0.000 1.271 58 K CA -0.186 56.107 56.287 0.010 0.000 1.123 58 K CB -0.057 32.446 32.500 0.004 0.000 1.100 58 K HN 0.292 nan 8.250 nan 0.000 0.438 59 R N -0.344 120.166 120.500 0.015 0.000 2.335 59 R HA -0.304 4.037 4.340 0.002 0.000 0.219 59 R C 1.202 177.513 176.300 0.019 0.000 1.088 59 R CA 2.849 58.960 56.100 0.019 0.000 0.828 59 R CB -1.780 28.532 30.300 0.020 0.000 0.902 59 R HN 0.193 nan 8.270 nan 0.000 0.409 60 T N 0.923 115.491 114.554 0.023 0.000 2.654 60 T HA -0.289 4.062 4.350 0.002 0.000 0.251 60 T C 0.598 175.313 174.700 0.024 0.000 1.163 60 T CA 2.242 64.360 62.100 0.030 0.000 1.136 60 T CB -0.308 68.583 68.868 0.038 0.000 0.839 60 T HN 0.487 nan 8.240 nan 0.000 0.466 61 Q N 1.404 121.205 119.800 0.001 0.000 2.490 61 Q HA 0.366 4.707 4.340 0.002 0.000 0.255 61 Q C -2.942 173.007 176.000 -0.085 0.000 0.997 61 Q CA -1.904 53.866 55.803 -0.055 0.000 0.709 61 Q CB 2.402 31.085 28.738 -0.091 0.000 1.255 61 Q HN 0.307 nan 8.270 nan 0.000 0.486 62 P HA 0.172 nan 4.420 nan 0.000 0.285 62 P C -0.219 177.071 177.300 -0.016 0.000 1.269 62 P CA -0.295 62.798 63.100 -0.012 0.000 0.844 62 P CB 1.134 32.861 31.700 0.044 0.000 1.094 63 T N -1.264 113.272 114.554 -0.030 0.000 2.881 63 T HA 0.783 5.134 4.350 0.002 0.000 0.278 63 T C -0.177 174.555 174.700 0.054 0.000 0.982 63 T CA -0.277 61.752 62.100 -0.118 0.000 0.989 63 T CB 0.327 69.102 68.868 -0.156 0.000 1.058 63 T HN 0.501 nan 8.240 nan 0.000 0.529 64 F N -2.885 117.059 119.950 -0.010 0.000 3.122 64 F HA 0.800 5.328 4.527 0.001 0.000 0.325 64 F C -0.779 175.056 175.800 0.058 0.000 1.162 64 F CA -0.971 57.068 58.000 0.064 0.000 0.876 64 F CB 0.996 40.055 39.000 0.099 0.000 1.429 64 F HN 1.055 nan 8.300 nan 0.000 0.484 65 G N 0.425 109.576 108.800 0.585 0.000 2.658 65 G HA2 0.602 4.563 3.960 0.002 0.000 0.301 65 G HA3 0.602 4.563 3.960 0.002 0.000 0.301 65 G C -2.162 172.939 174.900 0.335 0.000 1.481 65 G CA -0.479 44.810 45.100 0.314 0.000 0.931 65 G HN 1.310 nan 8.290 nan 0.000 0.573 66 F N -0.591 119.552 119.950 0.322 0.000 2.640 66 F HA 0.936 5.464 4.527 0.001 0.000 0.324 66 F C -0.229 175.672 175.800 0.168 0.000 1.077 66 F CA -1.349 56.764 58.000 0.189 0.000 0.965 66 F CB 1.646 40.799 39.000 0.254 0.000 1.351 66 F HN 0.438 nan 8.300 nan 0.000 0.487 67 T N 1.168 115.891 114.554 0.281 0.000 2.876 67 T HA 0.672 5.023 4.350 0.002 0.000 0.289 67 T C -1.267 173.518 174.700 0.142 0.000 1.014 67 T CA -0.697 61.483 62.100 0.133 0.000 0.986 67 T CB 1.939 70.834 68.868 0.045 0.000 1.021 67 T HN 0.598 nan 8.240 nan 0.000 0.458 68 V N 2.806 122.687 119.914 -0.055 0.000 2.483 68 V HA 0.438 4.559 4.120 0.002 0.000 0.297 68 V C 0.049 175.765 176.094 -0.629 0.000 1.027 68 V CA -0.975 61.103 62.300 -0.370 0.000 0.855 68 V CB 1.698 33.114 31.823 -0.678 0.000 0.995 68 V HN 0.914 nan 8.190 nan 0.000 0.424 69 N N 4.483 122.897 118.700 -0.477 0.000 2.767 69 N HA 0.190 4.931 4.740 0.002 0.000 0.238 69 N C -0.581 174.699 175.510 -0.384 0.000 1.083 69 N CA -0.574 52.255 53.050 -0.367 0.000 0.964 69 N CB 0.409 38.802 38.487 -0.157 0.000 1.252 69 N HN 0.701 nan 8.380 nan 0.000 0.512 70 W N 3.164 124.399 121.300 -0.109 0.000 2.476 70 W HA -0.021 4.640 4.660 0.001 0.000 0.338 70 W C 1.407 177.831 176.519 -0.157 0.000 1.328 70 W CA -0.770 56.426 57.345 -0.248 0.000 1.300 70 W CB 0.415 29.484 29.460 -0.652 0.000 1.252 70 W HN 0.199 nan 8.180 nan 0.000 0.568 71 K N 2.639 123.163 120.400 0.207 0.000 2.400 71 K HA 0.030 4.351 4.320 0.002 0.000 0.194 71 K C 0.704 177.448 176.600 0.241 0.000 1.033 71 K CA 0.377 56.781 56.287 0.195 0.000 1.021 71 K CB -0.292 32.347 32.500 0.232 0.000 0.808 71 K HN 0.592 nan 8.250 nan 0.000 0.505 72 F N -1.468 118.602 119.950 0.200 0.000 2.764 72 F HA 0.461 4.989 4.527 0.002 0.000 0.310 72 F C -0.002 175.853 175.800 0.093 0.000 1.124 72 F CA -1.006 57.068 58.000 0.124 0.000 1.252 72 F CB 0.152 39.211 39.000 0.099 0.000 1.010 72 F HN -0.156 nan 8.300 nan 0.000 0.518 73 S N -0.668 114.882 115.700 -0.250 0.000 2.636 73 S HA 0.318 4.790 4.470 0.002 0.000 0.266 73 S C -0.354 174.188 174.600 -0.097 0.000 1.147 73 S CA -0.599 57.470 58.200 -0.219 0.000 0.815 73 S CB 1.163 64.080 63.200 -0.472 0.000 1.119 73 S HN 0.255 nan 8.310 nan 0.000 0.470 74 E N 0.661 120.822 120.200 -0.065 0.000 2.465 74 E HA 0.264 4.615 4.350 0.002 0.000 0.191 74 E C -0.055 176.543 176.600 -0.002 0.000 1.053 74 E CA -0.026 56.360 56.400 -0.023 0.000 0.869 74 E CB 0.493 30.182 29.700 -0.019 0.000 0.977 74 E HN 0.520 nan 8.360 nan 0.000 0.483 75 S N -0.226 115.483 115.700 0.015 0.000 2.730 75 S HA 0.479 4.950 4.470 0.002 0.000 0.284 75 S C 0.050 174.791 174.600 0.236 0.000 1.153 75 S CA -0.723 57.529 58.200 0.086 0.000 0.995 75 S CB 1.884 65.101 63.200 0.029 0.000 1.058 75 S HN -0.077 nan 8.310 nan 0.000 0.552 76 T N 1.448 116.106 114.554 0.175 0.000 2.900 76 T HA 0.657 5.008 4.350 0.002 0.000 0.295 76 T C -0.815 173.978 174.700 0.155 0.000 1.044 76 T CA -0.588 61.573 62.100 0.101 0.000 0.995 76 T CB 1.798 70.665 68.868 -0.001 0.000 1.072 76 T HN 0.519 nan 8.240 nan 0.000 0.473 77 T N 1.846 116.465 114.554 0.109 0.000 2.893 77 T HA 0.735 5.086 4.350 0.002 0.000 0.291 77 T C -0.594 174.088 174.700 -0.029 0.000 1.028 77 T CA -0.746 61.401 62.100 0.077 0.000 0.995 77 T CB 1.579 70.554 68.868 0.178 0.000 1.051 77 T HN 0.713 nan 8.240 nan 0.000 0.470 78 V N 0.285 120.135 119.914 -0.106 0.000 2.709 78 V HA 0.885 5.006 4.120 0.002 0.000 0.308 78 V C -1.605 174.330 176.094 -0.265 0.000 1.062 78 V CA -0.982 61.248 62.300 -0.116 0.000 0.901 78 V CB 1.331 33.114 31.823 -0.066 0.000 1.003 78 V HN 0.754 nan 8.190 nan 0.000 0.425 79 F N 2.057 121.840 119.950 -0.278 0.000 2.538 79 F HA 0.894 5.421 4.527 0.001 0.000 0.325 79 F C 0.438 176.025 175.800 -0.355 0.000 1.066 79 F CA -0.227 57.583 58.000 -0.318 0.000 0.946 79 F CB 2.498 40.982 39.000 -0.861 0.000 1.199 79 F HN 0.872 nan 8.300 nan 0.000 0.473 80 T N 0.583 115.092 114.554 -0.075 0.000 2.942 80 T HA 0.735 5.086 4.350 0.002 0.000 0.327 80 T C -0.705 173.752 174.700 -0.405 0.000 1.360 80 T CA -0.022 61.919 62.100 -0.264 0.000 1.055 80 T CB 1.388 70.141 68.868 -0.192 0.000 1.261 80 T HN 1.146 nan 8.240 nan 0.000 0.485 81 G N 2.030 110.293 108.800 -0.897 0.000 2.364 81 G HA2 0.503 4.464 3.960 0.002 0.000 0.286 81 G HA3 0.503 4.464 3.960 0.002 0.000 0.286 81 G C -1.988 172.383 174.900 -0.880 0.000 1.241 81 G CA -0.556 44.119 45.100 -0.708 0.000 0.887 81 G HN 0.804 nan 8.290 nan 0.000 0.484 82 Q N -1.184 118.335 119.800 -0.468 0.000 2.372 82 Q HA 0.514 4.855 4.340 0.002 0.000 0.273 82 Q C -1.159 174.698 176.000 -0.237 0.000 1.078 82 Q CA -0.660 54.880 55.803 -0.439 0.000 0.806 82 Q CB 2.863 31.140 28.738 -0.769 0.000 1.332 82 Q HN 0.690 nan 8.270 nan 0.000 0.435 83 c N 4.341 122.861 118.600 -0.133 0.000 2.349 83 c HA 0.559 5.130 4.570 0.002 0.000 0.348 83 c C -0.879 173.068 174.090 -0.239 0.000 1.223 83 c CA -0.362 55.924 56.329 -0.072 0.000 1.746 83 c CB -1.436 41.069 42.510 -0.008 0.000 2.360 83 c HN 0.615 nan 8.230 nan 0.000 0.533 84 F N 4.762 124.783 119.950 0.118 0.000 2.497 84 F HA 0.695 5.223 4.527 0.002 0.000 0.331 84 F C 0.309 176.175 175.800 0.109 0.000 1.060 84 F CA -0.963 57.097 58.000 0.100 0.000 0.989 84 F CB 1.175 40.228 39.000 0.089 0.000 1.245 84 F HN 0.258 nan 8.300 nan 0.000 0.486 85 I N 1.337 122.096 120.570 0.315 0.000 2.563 85 I HA 0.135 4.306 4.170 0.002 0.000 0.276 85 I C 0.086 176.301 176.117 0.163 0.000 1.074 85 I CA -0.327 61.092 61.300 0.198 0.000 1.124 85 I CB 1.073 39.158 38.000 0.143 0.000 1.225 85 I HN 0.643 nan 8.210 nan 0.000 0.482 86 D N 4.526 125.009 120.400 0.137 0.000 2.160 86 D HA -0.285 4.356 4.640 0.002 0.000 0.189 86 D C 1.726 178.065 176.300 0.066 0.000 1.003 86 D CA 2.257 56.306 54.000 0.082 0.000 0.846 86 D CB 0.203 41.038 40.800 0.058 0.000 0.949 86 D HN 0.641 nan 8.370 nan 0.000 0.446 87 R N -1.955 118.584 120.500 0.064 0.000 3.812 87 R HA -0.005 4.336 4.340 0.002 0.000 0.036 87 R C 1.340 177.668 176.300 0.046 0.000 0.803 87 R CA 0.205 56.335 56.100 0.050 0.000 2.637 87 R CB -1.016 29.305 30.300 0.036 0.000 1.197 87 R HN -0.021 nan 8.270 nan 0.000 0.488 88 N N 0.713 119.439 118.700 0.043 0.000 2.165 88 N HA -0.186 4.556 4.740 0.002 0.000 0.198 88 N C 0.713 176.247 175.510 0.039 0.000 0.999 88 N CA 3.000 56.073 53.050 0.037 0.000 0.893 88 N CB -0.176 38.335 38.487 0.040 0.000 1.025 88 N HN 0.658 nan 8.380 nan 0.000 0.456 89 G N -0.036 108.796 108.800 0.053 0.000 2.148 89 G HA2 -0.166 3.795 3.960 0.002 0.000 0.157 89 G HA3 -0.166 3.795 3.960 0.002 0.000 0.157 89 G C -0.271 174.667 174.900 0.062 0.000 1.012 89 G CA -0.457 44.675 45.100 0.054 0.000 0.677 89 G HN 0.140 nan 8.290 nan 0.000 0.506 90 K N 1.525 121.971 120.400 0.076 0.000 2.312 90 K HA 0.292 4.614 4.320 0.002 0.000 0.287 90 K C 0.488 177.177 176.600 0.148 0.000 1.062 90 K CA -0.174 56.170 56.287 0.094 0.000 0.934 90 K CB 0.784 33.336 32.500 0.087 0.000 1.027 90 K HN 0.620 nan 8.250 nan 0.000 0.478 91 E N 1.865 122.176 120.200 0.185 0.000 2.277 91 E HA 0.398 4.749 4.350 0.002 0.000 0.274 91 E C -0.502 176.313 176.600 0.359 0.000 1.022 91 E CA -0.946 55.625 56.400 0.284 0.000 0.853 91 E CB 1.653 31.578 29.700 0.374 0.000 1.086 91 E HN 0.072 nan 8.360 nan 0.000 0.397 92 V N 2.436 122.562 119.914 0.353 0.000 2.733 92 V HA 0.184 4.305 4.120 0.002 0.000 0.306 92 V C -0.982 175.292 176.094 0.300 0.000 1.084 92 V CA -0.958 61.550 62.300 0.347 0.000 0.905 92 V CB 1.654 33.662 31.823 0.309 0.000 1.010 92 V HN 0.479 nan 8.190 nan 0.000 0.424 93 L N 4.663 126.024 121.223 0.230 0.000 2.275 93 L HA 0.537 4.878 4.340 0.002 0.000 0.288 93 L C 0.229 177.338 176.870 0.399 0.000 1.046 93 L CA -0.104 54.854 54.840 0.196 0.000 0.805 93 L CB 1.151 43.162 42.059 -0.079 0.000 1.193 93 L HN 0.538 nan 8.230 nan 0.000 0.426 94 K N 2.563 123.202 120.400 0.398 0.000 2.367 94 K HA 0.591 4.912 4.320 0.002 0.000 0.263 94 K C -0.475 176.307 176.600 0.303 0.000 1.000 94 K CA -0.369 56.147 56.287 0.382 0.000 0.891 94 K CB 1.655 34.412 32.500 0.429 0.000 1.117 94 K HN 0.757 nan 8.250 nan 0.000 0.443 95 T N 0.166 114.957 114.554 0.396 0.000 2.906 95 T HA 0.696 5.047 4.350 0.002 0.000 0.295 95 T C -0.567 174.346 174.700 0.356 0.000 1.075 95 T CA -0.955 61.371 62.100 0.377 0.000 1.005 95 T CB 1.906 71.183 68.868 0.682 0.000 1.136 95 T HN 0.540 nan 8.240 nan 0.000 0.498 96 M N 2.853 122.581 119.600 0.214 0.000 2.446 96 M HA 0.686 5.167 4.480 0.002 0.000 0.294 96 M C -2.012 174.270 176.300 -0.029 0.000 1.158 96 M CA -0.460 54.834 55.300 -0.010 0.000 0.899 96 M CB 1.925 34.470 32.600 -0.092 0.000 1.687 96 M HN 0.904 nan 8.290 nan 0.000 0.455 97 W N 3.736 124.931 121.300 -0.176 0.000 3.047 97 W HA 0.703 5.364 4.660 0.002 0.000 0.341 97 W C -2.635 173.721 176.519 -0.273 0.000 1.225 97 W CA -1.096 56.003 57.345 -0.409 0.000 1.150 97 W CB 0.860 29.757 29.460 -0.937 0.000 1.470 97 W HN 0.539 nan 8.180 nan 0.000 0.578 98 L N 3.082 124.411 121.223 0.177 0.000 2.376 98 L HA 0.379 4.720 4.340 0.002 0.000 0.275 98 L C -0.962 176.031 176.870 0.205 0.000 0.987 98 L CA -0.976 53.952 54.840 0.145 0.000 0.828 98 L CB 1.866 43.929 42.059 0.006 0.000 1.249 98 L HN 0.291 nan 8.230 nan 0.000 0.409 99 L N 4.889 126.275 121.223 0.270 0.000 2.298 99 L HA 0.558 4.899 4.340 0.002 0.000 0.284 99 L C -0.329 176.585 176.870 0.073 0.000 1.013 99 L CA -0.326 54.597 54.840 0.139 0.000 0.824 99 L CB 1.112 43.242 42.059 0.119 0.000 1.221 99 L HN 0.510 nan 8.230 nan 0.000 0.418 100 R N 3.553 124.081 120.500 0.048 0.000 2.294 100 R HA 0.685 5.026 4.340 0.002 0.000 0.319 100 R C -1.007 175.294 176.300 0.001 0.000 0.984 100 R CA -0.140 55.969 56.100 0.014 0.000 0.861 100 R CB 0.967 31.272 30.300 0.008 0.000 1.104 100 R HN 0.739 nan 8.270 nan 0.000 0.451 101 S N 1.679 117.363 115.700 -0.027 0.000 2.690 101 S HA 0.435 4.906 4.470 0.002 0.000 0.291 101 S C -0.550 174.025 174.600 -0.041 0.000 1.138 101 S CA -0.726 57.449 58.200 -0.041 0.000 1.013 101 S CB 1.528 64.690 63.200 -0.063 0.000 1.053 101 S HN 0.629 nan 8.310 nan 0.000 0.539 102 S N 1.101 116.778 115.700 -0.038 0.000 2.537 102 S HA 0.583 5.054 4.470 0.002 0.000 0.275 102 S C -0.291 174.284 174.600 -0.042 0.000 1.272 102 S CA -0.669 57.511 58.200 -0.033 0.000 1.050 102 S CB 0.132 63.318 63.200 -0.023 0.000 0.961 102 S HN 0.567 nan 8.310 nan 0.000 0.496 103 V N 2.709 122.599 119.914 -0.039 0.000 2.960 103 V HA 0.619 4.740 4.120 0.002 0.000 0.315 103 V C 0.051 176.132 176.094 -0.021 0.000 1.087 103 V CA -0.947 61.328 62.300 -0.041 0.000 0.982 103 V CB 1.848 33.634 31.823 -0.062 0.000 1.039 103 V HN 0.774 nan 8.190 nan 0.000 0.437 104 N N 0.564 119.256 118.700 -0.013 0.000 2.353 104 N HA 0.164 4.905 4.740 0.002 0.000 0.185 104 N C -0.272 175.241 175.510 0.006 0.000 1.098 104 N CA 0.379 53.428 53.050 -0.002 0.000 0.872 104 N CB 0.326 38.813 38.487 0.000 0.000 0.970 104 N HN 0.866 nan 8.380 nan 0.000 0.467 105 D N -0.442 119.964 120.400 0.011 0.000 2.947 105 D HA 0.138 4.779 4.640 0.002 0.000 0.224 105 D C 0.785 177.102 176.300 0.029 0.000 1.230 105 D CA -0.493 53.520 54.000 0.021 0.000 0.871 105 D CB 1.604 42.422 40.800 0.030 0.000 1.671 105 D HN -0.137 nan 8.370 nan 0.000 0.507 106 I N 2.177 122.765 120.570 0.030 0.000 2.367 106 I HA -0.191 3.980 4.170 0.002 0.000 0.256 106 I C 2.432 178.592 176.117 0.071 0.000 1.132 106 I CA 1.684 63.008 61.300 0.039 0.000 1.397 106 I CB -0.484 37.537 38.000 0.035 0.000 1.074 106 I HN 0.504 nan 8.210 nan 0.000 0.435 107 G N 0.479 109.328 108.800 0.081 0.000 2.485 107 G HA2 -0.235 3.726 3.960 0.002 0.000 0.221 107 G HA3 -0.235 3.726 3.960 0.002 0.000 0.221 107 G C 1.330 176.368 174.900 0.230 0.000 1.115 107 G CA 1.223 46.400 45.100 0.128 0.000 0.751 107 G HN 0.406 nan 8.290 nan 0.000 0.567 108 D N 0.019 120.504 120.400 0.142 0.000 2.333 108 D HA -0.027 4.614 4.640 0.002 0.000 0.208 108 D C 1.944 178.199 176.300 -0.076 0.000 0.984 108 D CA 0.153 54.195 54.000 0.070 0.000 0.873 108 D CB -0.213 40.575 40.800 -0.022 0.000 0.935 108 D HN 0.274 nan 8.370 nan 0.000 0.521 109 D N 1.542 121.955 120.400 0.022 0.000 2.263 109 D HA -0.212 4.429 4.640 0.002 0.000 0.193 109 D C 1.986 178.252 176.300 -0.057 0.000 1.013 109 D CA 1.257 55.251 54.000 -0.009 0.000 0.892 109 D CB -0.219 40.609 40.800 0.047 0.000 0.909 109 D HN 0.418 nan 8.370 nan 0.000 0.449 110 W N 2.270 123.569 121.300 -0.001 0.000 2.292 110 W HA -0.229 4.432 4.660 0.002 0.000 0.304 110 W C 1.394 177.912 176.519 -0.001 0.000 1.228 110 W CA 1.422 58.766 57.345 -0.002 0.000 1.241 110 W CB -0.908 28.550 29.460 -0.003 0.000 1.142 110 W HN 0.145 nan 8.180 nan 0.000 0.520 111 K N 0.260 120.037 120.400 -1.039 0.000 2.440 111 K HA 0.539 4.860 4.320 0.002 0.000 0.206 111 K C 1.371 177.710 176.600 -0.435 0.000 1.025 111 K CA 0.532 56.284 56.287 -0.892 0.000 1.135 111 K CB 0.120 31.795 32.500 -1.375 0.000 0.856 111 K HN -0.003 nan 8.250 nan 0.000 0.502 112 A N 0.988 123.637 122.820 -0.285 0.000 2.251 112 A HA 0.121 4.442 4.320 0.002 0.000 0.209 112 A C 0.053 177.578 177.584 -0.098 0.000 1.187 112 A CA 0.119 52.054 52.037 -0.171 0.000 0.823 112 A CB 0.080 19.002 19.000 -0.131 0.000 0.846 112 A HN 0.241 nan 8.150 nan 0.000 0.486 113 T N 0.289 114.790 114.554 -0.088 0.000 2.840 113 T HA 0.522 4.874 4.350 0.002 0.000 0.287 113 T C -0.369 174.320 174.700 -0.019 0.000 0.991 113 T CA -0.394 61.685 62.100 -0.035 0.000 0.964 113 T CB 1.510 70.364 68.868 -0.024 0.000 0.954 113 T HN 0.375 nan 8.240 nan 0.000 0.438 114 R N 1.322 121.840 120.500 0.030 0.000 2.668 114 R HA 0.856 5.197 4.340 0.002 0.000 0.279 114 R C -0.881 175.447 176.300 0.047 0.000 0.976 114 R CA -0.631 55.507 56.100 0.064 0.000 0.978 114 R CB 1.768 32.166 30.300 0.163 0.000 1.133 114 R HN 0.438 nan 8.270 nan 0.000 0.484 115 V N 0.840 120.668 119.914 -0.143 0.000 3.160 115 V HA 0.986 5.107 4.120 0.002 0.000 0.310 115 V C -0.675 174.848 176.094 -0.951 0.000 1.181 115 V CA 0.168 62.176 62.300 -0.487 0.000 1.047 115 V CB 2.075 33.718 31.823 -0.300 0.000 1.068 115 V HN 0.910 nan 8.190 nan 0.000 0.441 116 G N 2.609 110.576 108.800 -1.389 0.000 2.327 116 G HA2 0.385 4.346 3.960 0.002 0.000 0.291 116 G HA3 0.385 4.346 3.960 0.002 0.000 0.291 116 G C -1.483 172.671 174.900 -1.242 0.000 1.290 116 G CA -0.066 44.316 45.100 -1.196 0.000 0.857 116 G HN 1.435 nan 8.290 nan 0.000 0.520 117 I N -2.246 118.035 120.570 -0.482 0.000 3.540 117 I HA 0.889 5.060 4.170 0.002 0.000 0.288 117 I C -0.593 175.825 176.117 0.502 0.000 1.169 117 I CA -1.429 59.849 61.300 -0.036 0.000 1.038 117 I CB 1.524 39.544 38.000 0.033 0.000 1.338 117 I HN 0.786 nan 8.210 nan 0.000 0.507 118 N N 0.361 119.336 118.700 0.459 0.000 2.846 118 N HA 0.502 5.243 4.740 0.002 0.000 0.248 118 N C -1.649 174.052 175.510 0.319 0.000 1.097 118 N CA -0.543 52.755 53.050 0.413 0.000 1.013 118 N CB 2.354 41.214 38.487 0.622 0.000 1.686 118 N HN 0.518 nan 8.380 nan 0.000 0.520 119 I N 2.175 122.803 120.570 0.096 0.000 2.378 119 I HA 0.506 4.677 4.170 0.002 0.000 0.291 119 I C -1.116 175.009 176.117 0.014 0.000 0.992 119 I CA -0.541 60.852 61.300 0.155 0.000 1.154 119 I CB 0.869 38.955 38.000 0.144 0.000 1.315 119 I HN 0.311 nan 8.210 nan 0.000 0.448 120 F N 3.196 123.253 119.950 0.177 0.000 2.507 120 F HA 0.625 5.153 4.527 0.002 0.000 0.325 120 F C 0.432 176.407 175.800 0.291 0.000 1.116 120 F CA -0.652 57.457 58.000 0.182 0.000 0.930 120 F CB 2.274 41.307 39.000 0.056 0.000 1.146 120 F HN 0.401 nan 8.300 nan 0.000 0.447 121 T N -0.535 114.329 114.554 0.517 0.000 2.883 121 T HA 0.738 5.089 4.350 0.002 0.000 0.296 121 T C -0.590 174.343 174.700 0.389 0.000 1.117 121 T CA -1.409 60.972 62.100 0.468 0.000 1.006 121 T CB 1.979 71.000 68.868 0.255 0.000 1.191 121 T HN 0.641 nan 8.240 nan 0.000 0.508 122 R N 0.775 121.339 120.500 0.106 0.000 2.528 122 R HA 0.646 4.987 4.340 0.002 0.000 0.271 122 R C -0.340 175.891 176.300 -0.115 0.000 1.056 122 R CA -1.048 54.934 56.100 -0.197 0.000 1.117 122 R CB 0.574 30.504 30.300 -0.618 0.000 1.085 122 R HN 0.510 nan 8.270 nan 0.000 0.530 123 L N 3.733 124.856 121.223 -0.166 0.000 2.278 123 L HA 0.246 4.587 4.340 0.002 0.000 0.287 123 L C 0.940 177.738 176.870 -0.120 0.000 1.072 123 L CA -0.535 54.237 54.840 -0.114 0.000 0.819 123 L CB 0.608 42.603 42.059 -0.107 0.000 1.176 123 L HN 0.712 nan 8.230 nan 0.000 0.435 124 R N 2.156 122.608 120.500 -0.080 0.000 2.905 124 R HA 0.280 4.622 4.340 0.002 0.000 0.273 124 R C 0.435 176.692 176.300 -0.071 0.000 1.033 124 R CA 0.186 56.244 56.100 -0.071 0.000 1.182 124 R CB 0.071 30.342 30.300 -0.048 0.000 1.097 124 R HN 0.771 nan 8.270 nan 0.000 0.504 125 T N 0.000 114.516 114.554 -0.063 0.000 3.816 125 T HA 0.000 4.351 4.350 0.002 0.000 0.228 125 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 125 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 125 T HN 0.000 nan 8.240 nan 0.000 0.658