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 3dwv_1_A DATA FIRST_RESID 9 DATA SEQUENCE MSAASSIFDF EVLDADHKPY NLVQHKGSPL LIYNVASKcG YTKGGYETAT DATA SEQUENCE TLYNKYKSQG FTVLAFPSNQ FGGQEPGNEE EIKEFVcTKF KAEFPIMAKI DATA SEQUENCE NVNGENAHPL YEYMKKTKPG ILATKAIKWN FTSFLIDRDG VPVERFSPGA DATA SEQUENCE SVKDIEEKLI PLL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.330 176.300 0.051 0.000 1.140 9 M CA 0.000 55.331 55.300 0.052 0.000 0.988 9 M CB 0.000 32.666 32.600 0.110 0.000 1.302 10 S N 0.444 116.162 115.700 0.031 0.000 2.469 10 S HA 0.166 4.474 4.470 -0.270 0.000 0.238 10 S C 1.486 176.095 174.600 0.015 0.000 0.998 10 S CA 1.013 59.231 58.200 0.030 0.000 0.957 10 S CB -0.507 62.704 63.200 0.019 0.000 0.764 10 S HN 0.658 nan 8.310 nan 0.000 0.514 11 A N 0.618 123.428 122.820 -0.016 0.000 2.348 11 A HA 0.767 4.925 4.320 -0.270 0.000 0.224 11 A C 1.053 178.601 177.584 -0.060 0.000 1.227 11 A CA 0.140 52.158 52.037 -0.031 0.000 0.885 11 A CB -0.485 18.488 19.000 -0.044 0.000 0.933 11 A HN 0.750 nan 8.150 nan 0.000 0.506 12 A N 0.780 123.550 122.820 -0.083 0.000 2.567 12 A HA 0.391 4.549 4.320 -0.270 0.000 0.240 12 A C 1.180 178.713 177.584 -0.084 0.000 1.053 12 A CA 0.796 52.721 52.037 -0.187 0.000 0.755 12 A CB 0.007 18.882 19.000 -0.208 0.000 0.978 12 A HN 1.207 nan 8.150 nan 0.000 0.507 13 S N -0.026 115.606 115.700 -0.114 0.000 2.817 13 S HA 0.426 4.734 4.470 -0.270 0.000 0.262 13 S C 0.218 174.866 174.600 0.080 0.000 1.051 13 S CA 0.548 58.770 58.200 0.036 0.000 1.185 13 S CB -0.546 62.674 63.200 0.034 0.000 1.152 13 S HN 2.150 nan 8.310 nan 0.000 0.653 14 S N 0.793 116.464 115.700 -0.048 0.000 2.611 14 S HA 0.482 4.790 4.470 -0.270 0.000 0.268 14 S C 0.671 175.234 174.600 -0.061 0.000 1.156 14 S CA -0.535 57.690 58.200 0.042 0.000 0.817 14 S CB -0.027 63.251 63.200 0.131 0.000 1.122 14 S HN 0.665 nan 8.310 nan 0.000 0.466 15 I N -1.499 119.014 120.570 -0.096 0.000 2.567 15 I HA 0.115 4.123 4.170 -0.270 0.000 0.257 15 I C 1.193 177.323 176.117 0.021 0.000 1.184 15 I CA 1.136 62.399 61.300 -0.062 0.000 1.451 15 I CB -0.637 37.176 38.000 -0.312 0.000 1.089 15 I HN 0.479 nan 8.210 nan 0.000 0.441 16 F N 1.754 121.801 119.950 0.161 0.000 2.802 16 F HA 0.006 4.398 4.527 -0.225 0.000 0.300 16 F C 1.619 177.420 175.800 0.002 0.000 1.168 16 F CA 0.520 58.581 58.000 0.103 0.000 1.433 16 F CB -0.779 38.259 39.000 0.064 0.000 1.115 16 F HN 0.147 nan 8.300 nan 0.000 0.582 17 D N -0.611 119.772 120.400 -0.029 0.000 2.349 17 D HA 0.007 4.485 4.640 -0.270 0.000 0.224 17 D C -0.050 175.898 176.300 -0.587 0.000 1.029 17 D CA 0.616 54.383 54.000 -0.389 0.000 0.879 17 D CB -0.006 40.377 40.800 -0.694 0.000 0.906 17 D HN 0.130 nan 8.370 nan 0.000 0.528 18 F N 0.557 120.521 119.950 0.023 0.000 2.522 18 F HA 0.254 4.648 4.527 -0.222 0.000 0.324 18 F C 0.753 176.653 175.800 0.168 0.000 1.077 18 F CA -1.252 56.796 58.000 0.080 0.000 0.944 18 F CB 1.531 40.577 39.000 0.078 0.000 1.175 18 F HN -0.369 nan 8.300 nan 0.000 0.468 19 E N 1.850 122.266 120.200 0.359 0.000 2.290 19 E HA 0.474 4.662 4.350 -0.270 0.000 0.277 19 E C -1.515 175.352 176.600 0.445 0.000 1.035 19 E CA -0.232 56.353 56.400 0.310 0.000 0.873 19 E CB 0.868 30.688 29.700 0.200 0.000 1.029 19 E HN 0.442 nan 8.360 nan 0.000 0.419 20 V N 6.335 126.485 119.914 0.392 0.000 2.577 20 V HA 0.321 4.279 4.120 -0.270 0.000 0.303 20 V C -0.309 175.981 176.094 0.327 0.000 1.042 20 V CA -0.793 61.757 62.300 0.416 0.000 0.872 20 V CB 1.536 33.626 31.823 0.445 0.000 0.998 20 V HN 0.642 nan 8.190 nan 0.000 0.423 21 L N 4.078 125.464 121.223 0.272 0.000 2.309 21 L HA 0.565 4.743 4.340 -0.270 0.000 0.282 21 L C 0.155 177.039 176.870 0.023 0.000 1.036 21 L CA -0.780 54.167 54.840 0.178 0.000 0.806 21 L CB 1.715 43.894 42.059 0.199 0.000 1.220 21 L HN 0.787 nan 8.230 nan 0.000 0.429 22 D N 1.966 122.370 120.400 0.007 0.000 2.380 22 D HA 0.124 4.602 4.640 -0.270 0.000 0.254 22 D C 1.002 177.161 176.300 -0.235 0.000 1.288 22 D CA -0.164 53.755 54.000 -0.135 0.000 1.008 22 D CB 0.763 41.566 40.800 0.005 0.000 1.099 22 D HN 0.518 nan 8.370 nan 0.000 0.537 23 A N -0.598 122.091 122.820 -0.218 0.000 2.121 23 A HA -0.108 4.050 4.320 -0.270 0.000 0.218 23 A C 1.104 178.538 177.584 -0.249 0.000 1.154 23 A CA 1.118 53.007 52.037 -0.247 0.000 0.679 23 A CB -0.495 18.423 19.000 -0.137 0.000 0.795 23 A HN 0.575 nan 8.150 nan 0.000 0.458 24 D N -1.526 118.791 120.400 -0.138 0.000 2.342 24 D HA 0.159 4.637 4.640 -0.270 0.000 0.221 24 D C -0.448 175.899 176.300 0.078 0.000 1.101 24 D CA 0.045 54.040 54.000 -0.009 0.000 0.837 24 D CB -0.259 40.562 40.800 0.036 0.000 0.938 24 D HN 0.654 nan 8.370 nan 0.000 0.508 25 H N -0.159 118.940 119.070 0.048 0.000 2.903 25 H HA -0.145 4.250 4.556 -0.268 0.000 0.285 25 H C -0.240 175.130 175.328 0.069 0.000 1.231 25 H CA 0.774 56.858 56.048 0.059 0.000 1.135 25 H CB -1.477 28.313 29.762 0.046 0.000 1.328 25 H HN 0.146 nan 8.280 nan 0.000 0.388 26 K N 0.622 121.095 120.400 0.121 0.000 2.139 26 K HA 0.409 4.567 4.320 -0.270 0.000 0.243 26 K C -2.542 174.143 176.600 0.141 0.000 0.983 26 K CA -2.023 54.337 56.287 0.122 0.000 0.890 26 K CB 0.959 33.518 32.500 0.097 0.000 1.090 26 K HN -0.126 nan 8.250 nan 0.000 0.445 27 P HA -0.065 nan 4.420 nan 0.000 0.268 27 P C -1.468 175.940 177.300 0.181 0.000 1.204 27 P CA 0.133 63.323 63.100 0.150 0.000 0.768 27 P CB 0.195 31.957 31.700 0.103 0.000 0.842 28 Y N 3.162 123.514 120.300 0.087 0.000 2.331 28 Y HA 0.262 4.651 4.550 -0.268 0.000 0.338 28 Y C 0.665 176.621 175.900 0.093 0.000 0.992 28 Y CA -0.719 57.429 58.100 0.080 0.000 1.121 28 Y CB 0.827 39.336 38.460 0.081 0.000 1.184 28 Y HN 0.330 nan 8.280 nan 0.000 0.469 29 N N 6.427 124.847 118.700 -0.467 0.000 2.543 29 N HA -0.034 4.544 4.740 -0.270 0.000 0.289 29 N C 0.781 176.022 175.510 -0.447 0.000 1.223 29 N CA -0.200 52.623 53.050 -0.378 0.000 1.080 29 N CB 0.255 38.534 38.487 -0.347 0.000 1.450 29 N HN 0.826 nan 8.380 nan 0.000 0.501 30 L N 4.175 125.396 121.223 -0.003 0.000 2.109 30 L HA -0.038 4.140 4.340 -0.270 0.000 0.207 30 L C 1.938 178.999 176.870 0.318 0.000 1.086 30 L CA 1.217 56.276 54.840 0.365 0.000 0.760 30 L CB -0.256 42.130 42.059 0.545 0.000 0.910 30 L HN 0.369 nan 8.230 nan 0.000 0.437 31 V N 0.622 120.574 119.914 0.063 0.000 3.078 31 V HA -0.262 3.696 4.120 -0.270 0.000 0.265 31 V C 2.485 178.368 176.094 -0.351 0.000 1.122 31 V CA 1.627 63.719 62.300 -0.346 0.000 1.141 31 V CB -0.549 31.086 31.823 -0.313 0.000 0.735 31 V HN 0.848 nan 8.190 nan 0.000 0.498 32 Q N -1.100 118.515 119.800 -0.308 0.000 2.181 32 Q HA -0.270 3.908 4.340 -0.270 0.000 0.205 32 Q C 1.598 177.415 176.000 -0.305 0.000 0.980 32 Q CA 2.139 57.726 55.803 -0.359 0.000 0.862 32 Q CB -0.525 27.928 28.738 -0.474 0.000 0.905 32 Q HN 0.736 nan 8.270 nan 0.000 0.429 33 H N 0.645 119.750 119.070 0.057 0.000 2.547 33 H HA 0.192 4.593 4.556 -0.259 0.000 0.266 33 H C 0.203 175.630 175.328 0.164 0.000 0.988 33 H CA 0.371 56.515 56.048 0.159 0.000 1.147 33 H CB 0.028 29.960 29.762 0.285 0.000 1.365 33 H HN 0.286 nan 8.280 nan 0.000 0.589 34 K N 0.447 120.820 120.400 -0.046 0.000 2.382 34 K HA 0.153 4.311 4.320 -0.270 0.000 0.275 34 K C 0.891 177.508 176.600 0.029 0.000 1.009 34 K CA 0.923 57.142 56.287 -0.113 0.000 0.970 34 K CB 0.388 32.414 32.500 -0.791 0.000 0.934 34 K HN 0.390 nan 8.250 nan 0.000 0.479 35 G N 1.567 110.436 108.800 0.115 0.000 2.213 35 G HA2 -0.194 3.605 3.960 -0.270 0.000 0.226 35 G HA3 -0.194 3.605 3.960 -0.270 0.000 0.226 35 G C -0.344 174.628 174.900 0.120 0.000 0.992 35 G CA 0.082 45.235 45.100 0.089 0.000 0.632 35 G HN 0.632 nan 8.290 nan 0.000 0.511 36 S N 1.783 117.585 115.700 0.169 0.000 2.569 36 S HA 0.769 5.077 4.470 -0.270 0.000 0.280 36 S C -2.718 172.015 174.600 0.223 0.000 1.111 36 S CA -0.845 57.465 58.200 0.185 0.000 0.887 36 S CB 3.278 66.598 63.200 0.199 0.000 1.095 36 S HN 0.262 nan 8.310 nan 0.000 0.476 37 P HA 0.539 nan 4.420 nan 0.000 0.274 37 P C -1.071 176.395 177.300 0.275 0.000 1.256 37 P CA -0.527 62.723 63.100 0.250 0.000 0.795 37 P CB 0.335 32.175 31.700 0.234 0.000 1.038 38 L N -2.532 118.801 121.223 0.184 0.000 2.568 38 L HA 0.653 4.831 4.340 -0.270 0.000 0.257 38 L C -1.561 175.327 176.870 0.032 0.000 1.024 38 L CA -1.207 53.593 54.840 -0.067 0.000 0.854 38 L CB 1.613 43.588 42.059 -0.140 0.000 1.460 38 L HN 0.120 nan 8.230 nan 0.000 0.409 39 L N 2.124 123.284 121.223 -0.104 0.000 2.341 39 L HA 0.613 4.791 4.340 -0.270 0.000 0.278 39 L C -1.035 175.813 176.870 -0.036 0.000 1.005 39 L CA -0.516 54.329 54.840 0.009 0.000 0.818 39 L CB 2.101 44.234 42.059 0.124 0.000 1.259 39 L HN 0.552 nan 8.230 nan 0.000 0.418 40 I N 3.596 124.156 120.570 -0.017 0.000 2.382 40 I HA 0.298 4.306 4.170 -0.270 0.000 0.285 40 I C -1.051 175.112 176.117 0.077 0.000 1.007 40 I CA -0.537 60.812 61.300 0.082 0.000 1.142 40 I CB 1.160 39.217 38.000 0.095 0.000 1.289 40 I HN 0.394 nan 8.210 nan 0.000 0.453 41 Y N 5.117 125.463 120.300 0.076 0.000 2.361 41 Y HA 0.291 4.688 4.550 -0.255 0.000 0.332 41 Y C 0.667 176.615 175.900 0.081 0.000 1.101 41 Y CA -0.779 57.338 58.100 0.029 0.000 1.137 41 Y CB 1.210 39.556 38.460 -0.190 0.000 1.207 41 Y HN 0.532 nan 8.280 nan 0.000 0.463 42 N N 2.311 121.141 118.700 0.216 0.000 2.498 42 N HA 0.488 5.066 4.740 -0.270 0.000 0.287 42 N C -0.805 174.566 175.510 -0.231 0.000 1.097 42 N CA -0.344 52.736 53.050 0.050 0.000 0.973 42 N CB 2.026 40.514 38.487 0.002 0.000 1.153 42 N HN 0.504 nan 8.380 nan 0.000 0.472 43 V N -2.602 117.122 119.914 -0.316 0.000 3.119 43 V HA 1.031 4.989 4.120 -0.270 0.000 0.311 43 V C -0.455 175.472 176.094 -0.278 0.000 1.259 43 V CA -0.858 61.089 62.300 -0.588 0.000 1.067 43 V CB 0.995 32.163 31.823 -1.092 0.000 1.123 43 V HN 1.115 nan 8.190 nan 0.000 0.463 44 A N -0.423 122.257 122.820 -0.234 0.000 2.557 44 A HA 0.821 4.979 4.320 -0.270 0.000 0.292 44 A C -0.201 177.397 177.584 0.024 0.000 1.139 44 A CA -0.230 51.778 52.037 -0.048 0.000 0.665 44 A CB 0.762 19.781 19.000 0.031 0.000 1.285 44 A HN 1.255 nan 8.150 nan 0.000 0.433 45 S N 0.395 116.150 115.700 0.093 0.000 2.566 45 S HA 0.165 4.473 4.470 -0.270 0.000 0.280 45 S C 0.378 175.076 174.600 0.163 0.000 1.343 45 S CA 0.098 58.385 58.200 0.145 0.000 1.036 45 S CB 0.205 63.473 63.200 0.114 0.000 0.866 45 S HN 0.595 nan 8.310 nan 0.000 0.526 46 K N 1.260 121.765 120.400 0.175 0.000 2.292 46 K HA 0.188 4.346 4.320 -0.270 0.000 0.290 46 K C -0.188 176.441 176.600 0.049 0.000 1.083 46 K CA -0.364 55.996 56.287 0.122 0.000 0.918 46 K CB -0.235 32.309 32.500 0.074 0.000 1.089 46 K HN 0.662 nan 8.250 nan 0.000 0.473 47 c N 2.447 121.070 118.600 0.038 0.000 2.865 47 c HA 0.328 4.736 4.570 -0.270 0.000 0.280 47 c C 1.439 175.468 174.090 -0.102 0.000 1.255 47 c CA 0.153 56.494 56.329 0.021 0.000 1.705 47 c CB -0.152 42.416 42.510 0.097 0.000 2.080 47 c HN 1.081 nan 8.230 nan 0.000 0.591 48 G N -1.192 107.467 108.800 -0.235 0.000 2.738 48 G HA2 -0.039 3.759 3.960 -0.270 0.000 0.195 48 G HA3 -0.039 3.759 3.960 -0.270 0.000 0.195 48 G C -0.430 173.860 174.900 -1.018 0.000 1.001 48 G CA -0.275 44.445 45.100 -0.633 0.000 0.759 48 G HN 0.373 nan 8.290 nan 0.000 0.494 49 Y N 0.578 120.838 120.300 -0.066 0.000 2.457 49 Y HA 0.579 4.966 4.550 -0.272 0.000 0.343 49 Y C 0.812 176.676 175.900 -0.061 0.000 0.994 49 Y CA -0.184 57.875 58.100 -0.068 0.000 1.031 49 Y CB 2.444 40.868 38.460 -0.061 0.000 1.246 49 Y HN 0.200 nan 8.280 nan 0.000 0.449 50 T N -2.570 111.991 114.554 0.012 0.000 3.209 50 T HA 0.218 4.407 4.350 -0.270 0.000 0.295 50 T C 0.113 174.781 174.700 -0.054 0.000 0.977 50 T CA -0.443 61.602 62.100 -0.091 0.000 0.922 50 T CB -0.288 68.273 68.868 -0.511 0.000 1.152 50 T HN 0.698 nan 8.240 nan 0.000 0.527 51 K N 0.818 121.217 120.400 -0.002 0.000 3.209 51 K HA -0.202 3.956 4.320 -0.270 0.000 0.289 51 K C 1.178 177.755 176.600 -0.038 0.000 1.191 51 K CA 0.591 56.859 56.287 -0.032 0.000 0.851 51 K CB -2.138 30.317 32.500 -0.074 0.000 1.242 51 K HN 1.058 nan 8.250 nan 0.000 0.480 52 G N -1.626 107.148 108.800 -0.044 0.000 2.195 52 G HA2 -0.316 3.483 3.960 -0.270 0.000 0.246 52 G HA3 -0.316 3.483 3.960 -0.270 0.000 0.246 52 G C 0.942 175.803 174.900 -0.065 0.000 0.984 52 G CA 0.682 45.761 45.100 -0.035 0.000 0.633 52 G HN 0.619 nan 8.290 nan 0.000 0.525 53 G N 0.070 108.782 108.800 -0.146 0.000 2.421 53 G HA2 -0.091 3.707 3.960 -0.270 0.000 0.216 53 G HA3 -0.091 3.707 3.960 -0.270 0.000 0.216 53 G C 1.385 176.066 174.900 -0.364 0.000 1.171 53 G CA 1.719 46.733 45.100 -0.144 0.000 0.775 53 G HN 0.816 nan 8.290 nan 0.000 0.543 54 Y N 1.582 121.361 120.300 -0.869 0.000 2.128 54 Y HA -0.178 4.210 4.550 -0.270 0.000 0.284 54 Y C 2.780 178.648 175.900 -0.053 0.000 1.154 54 Y CA 2.453 60.333 58.100 -0.367 0.000 1.149 54 Y CB -0.189 38.112 38.460 -0.265 0.000 0.976 54 Y HN 0.381 nan 8.280 nan 0.000 0.505 55 E N -0.723 119.468 120.200 -0.016 0.000 2.051 55 E HA -0.199 3.989 4.350 -0.270 0.000 0.192 55 E C 2.252 178.817 176.600 -0.059 0.000 0.991 55 E CA 2.115 58.497 56.400 -0.030 0.000 0.799 55 E CB -0.330 29.398 29.700 0.047 0.000 0.748 55 E HN 0.686 nan 8.360 nan 0.000 0.449 56 T N -0.351 114.190 114.554 -0.022 0.000 2.737 56 T HA -0.080 4.108 4.350 -0.270 0.000 0.265 56 T C 2.180 176.910 174.700 0.050 0.000 1.038 56 T CA 1.112 63.228 62.100 0.028 0.000 1.144 56 T CB -0.396 68.510 68.868 0.064 0.000 0.866 56 T HN 0.159 nan 8.240 nan 0.000 0.434 57 A N 1.609 124.415 122.820 -0.024 0.000 1.908 57 A HA -0.082 4.076 4.320 -0.270 0.000 0.218 57 A C 2.635 180.228 177.584 0.014 0.000 1.181 57 A CA 2.349 54.301 52.037 -0.141 0.000 0.627 57 A CB -1.546 16.996 19.000 -0.764 0.000 0.818 57 A HN 0.584 nan 8.150 nan 0.000 0.445 58 T N -0.558 114.008 114.554 0.020 0.000 2.812 58 T HA -0.084 4.104 4.350 -0.270 0.000 0.264 58 T C 2.042 176.837 174.700 0.158 0.000 1.042 58 T CA 1.763 63.943 62.100 0.133 0.000 1.140 58 T CB -0.508 68.230 68.868 -0.216 0.000 0.870 58 T HN 0.556 nan 8.240 nan 0.000 0.445 59 T N 2.643 117.235 114.554 0.064 0.000 2.665 59 T HA -0.033 4.155 4.350 -0.270 0.000 0.268 59 T C 1.957 176.720 174.700 0.105 0.000 1.035 59 T CA 1.078 63.213 62.100 0.059 0.000 1.151 59 T CB -0.494 68.390 68.868 0.027 0.000 0.862 59 T HN 0.238 nan 8.240 nan 0.000 0.438 60 L N -0.662 120.674 121.223 0.188 0.000 2.056 60 L HA -0.045 4.133 4.340 -0.270 0.000 0.207 60 L C 2.362 179.513 176.870 0.469 0.000 1.078 60 L CA 1.304 56.321 54.840 0.295 0.000 0.749 60 L CB -0.629 41.624 42.059 0.323 0.000 0.901 60 L HN 0.218 nan 8.230 nan 0.000 0.433 61 Y N 1.560 122.093 120.300 0.387 0.000 2.081 61 Y HA -0.335 4.054 4.550 -0.269 0.000 0.280 61 Y C 2.530 178.592 175.900 0.271 0.000 1.163 61 Y CA 1.945 60.273 58.100 0.380 0.000 1.135 61 Y CB -0.326 38.292 38.460 0.263 0.000 0.970 61 Y HN 0.226 nan 8.280 nan 0.000 0.498 62 N N 0.245 119.009 118.700 0.106 0.000 2.270 62 N HA -0.138 4.440 4.740 -0.270 0.000 0.181 62 N C 1.843 177.278 175.510 -0.125 0.000 1.016 62 N CA 1.330 54.343 53.050 -0.062 0.000 0.870 62 N CB -0.374 38.133 38.487 0.033 0.000 0.979 62 N HN 0.385 nan 8.380 nan 0.000 0.431 63 K N -0.269 120.033 120.400 -0.162 0.000 2.097 63 K HA -0.083 4.075 4.320 -0.270 0.000 0.205 63 K C 0.713 176.989 176.600 -0.539 0.000 1.050 63 K CA 1.328 57.353 56.287 -0.437 0.000 0.938 63 K CB 0.030 32.109 32.500 -0.703 0.000 0.718 63 K HN 0.159 nan 8.250 nan 0.000 0.442 64 Y N -0.111 120.166 120.300 -0.038 0.000 2.453 64 Y HA 0.171 4.559 4.550 -0.270 0.000 0.247 64 Y C 1.224 177.183 175.900 0.098 0.000 1.124 64 Y CA -0.247 57.830 58.100 -0.039 0.000 1.243 64 Y CB 0.434 38.711 38.460 -0.305 0.000 1.213 64 Y HN 0.023 nan 8.280 nan 0.000 0.523 65 K N 0.090 120.578 120.400 0.145 0.000 2.281 65 K HA -0.153 4.005 4.320 -0.270 0.000 0.203 65 K C 1.599 178.235 176.600 0.061 0.000 1.046 65 K CA 1.794 58.110 56.287 0.047 0.000 0.938 65 K CB -0.519 31.767 32.500 -0.357 0.000 0.737 65 K HN 0.230 nan 8.250 nan 0.000 0.458 66 S N 0.749 116.469 115.700 0.034 0.000 2.481 66 S HA -0.084 4.224 4.470 -0.270 0.000 0.231 66 S C 1.602 176.248 174.600 0.076 0.000 0.996 66 S CA 0.497 58.719 58.200 0.036 0.000 0.942 66 S CB -0.073 63.130 63.200 0.005 0.000 0.768 66 S HN 0.426 nan 8.310 nan 0.000 0.520 67 Q N 0.876 120.752 119.800 0.128 0.000 2.319 67 Q HA 0.326 4.504 4.340 -0.270 0.000 0.202 67 Q C 0.439 176.529 176.000 0.151 0.000 0.896 67 Q CA 0.100 55.983 55.803 0.134 0.000 0.942 67 Q CB 0.467 29.302 28.738 0.161 0.000 1.083 67 Q HN 0.723 nan 8.270 nan 0.000 0.510 68 G N 1.962 110.867 108.800 0.175 0.000 2.643 68 G HA2 -0.255 3.543 3.960 -0.270 0.000 0.280 68 G HA3 -0.255 3.543 3.960 -0.270 0.000 0.280 68 G C -0.900 174.174 174.900 0.290 0.000 1.120 68 G CA -0.294 44.922 45.100 0.193 0.000 1.165 68 G HN 0.267 nan 8.290 nan 0.000 0.540 69 F N 0.709 120.730 119.950 0.118 0.000 2.599 69 F HA 0.861 5.233 4.527 -0.258 0.000 0.311 69 F C -0.139 175.755 175.800 0.157 0.000 1.076 69 F CA -0.127 57.949 58.000 0.127 0.000 0.937 69 F CB 2.506 41.583 39.000 0.129 0.000 1.282 69 F HN 0.331 nan 8.300 nan 0.000 0.460 70 T N 3.260 117.445 114.554 -0.617 0.000 2.864 70 T HA 0.705 4.893 4.350 -0.270 0.000 0.299 70 T C -2.012 172.227 174.700 -0.768 0.000 1.166 70 T CA -0.482 61.365 62.100 -0.420 0.000 1.007 70 T CB 1.507 70.263 68.868 -0.186 0.000 1.219 70 T HN 0.452 nan 8.240 nan 0.000 0.506 71 V N 3.889 123.592 119.914 -0.351 0.000 2.495 71 V HA 0.598 4.556 4.120 -0.270 0.000 0.298 71 V C -0.495 175.402 176.094 -0.329 0.000 1.031 71 V CA -0.703 61.350 62.300 -0.411 0.000 0.871 71 V CB 1.456 32.919 31.823 -0.599 0.000 0.988 71 V HN 0.694 nan 8.190 nan 0.000 0.432 72 L N 3.942 125.043 121.223 -0.203 0.000 2.346 72 L HA 0.874 5.052 4.340 -0.270 0.000 0.276 72 L C 0.036 176.875 176.870 -0.052 0.000 1.006 72 L CA -0.671 54.080 54.840 -0.148 0.000 0.817 72 L CB 1.997 43.971 42.059 -0.142 0.000 1.272 72 L HN 0.707 nan 8.230 nan 0.000 0.421 73 A N 2.879 125.664 122.820 -0.060 0.000 2.318 73 A HA 0.758 4.916 4.320 -0.270 0.000 0.317 73 A C -1.220 176.269 177.584 -0.158 0.000 1.159 73 A CA -0.295 51.755 52.037 0.022 0.000 0.799 73 A CB 0.453 19.587 19.000 0.222 0.000 1.194 73 A HN 0.500 nan 8.150 nan 0.000 0.479 74 F N 4.079 124.022 119.950 -0.012 0.000 2.388 74 F HA 0.432 4.769 4.527 -0.317 0.000 0.358 74 F C -2.082 173.653 175.800 -0.108 0.000 1.122 74 F CA -2.169 55.804 58.000 -0.044 0.000 1.056 74 F CB 1.947 40.946 39.000 -0.002 0.000 1.155 74 F HN 0.333 nan 8.300 nan 0.000 0.461 75 P HA 0.079 nan 4.420 nan 0.000 0.279 75 P C -0.362 176.943 177.300 0.007 0.000 1.239 75 P CA -0.391 62.700 63.100 -0.014 0.000 0.789 75 P CB 1.387 33.095 31.700 0.013 0.000 0.933 76 S N 1.828 117.514 115.700 -0.024 0.000 2.565 76 S HA 0.096 4.404 4.470 -0.270 0.000 0.276 76 S C 1.253 175.875 174.600 0.036 0.000 1.326 76 S CA -0.536 57.657 58.200 -0.013 0.000 1.045 76 S CB -0.255 62.930 63.200 -0.025 0.000 0.918 76 S HN 0.450 nan 8.310 nan 0.000 0.505 77 N N 3.061 121.797 118.700 0.062 0.000 2.461 77 N HA -0.028 4.550 4.740 -0.270 0.000 0.188 77 N C 0.120 175.703 175.510 0.121 0.000 1.134 77 N CA 0.239 53.344 53.050 0.092 0.000 0.878 77 N CB -0.389 38.157 38.487 0.099 0.000 0.972 77 N HN 0.643 nan 8.380 nan 0.000 0.456 78 Q N -1.668 118.191 119.800 0.097 0.000 2.439 78 Q HA -0.229 3.949 4.340 -0.270 0.000 0.247 78 Q C -0.953 175.128 176.000 0.135 0.000 0.899 78 Q CA 0.725 56.582 55.803 0.091 0.000 1.201 78 Q CB -2.537 26.251 28.738 0.084 0.000 1.608 78 Q HN 0.587 nan 8.270 nan 0.000 0.563 79 F N 0.532 120.483 119.950 0.003 0.000 2.424 79 F HA 0.492 4.854 4.527 -0.274 0.000 0.356 79 F C 1.416 177.214 175.800 -0.004 0.000 1.110 79 F CA 0.915 58.916 58.000 0.003 0.000 1.161 79 F CB 0.993 39.996 39.000 0.006 0.000 1.115 79 F HN 0.209 nan 8.300 nan 0.000 0.507 80 G N 2.742 111.094 108.800 -0.747 0.000 2.211 80 G HA2 0.050 3.848 3.960 -0.270 0.000 0.201 80 G HA3 0.050 3.848 3.960 -0.270 0.000 0.201 80 G C 1.034 175.740 174.900 -0.323 0.000 0.997 80 G CA 0.237 44.917 45.100 -0.701 0.000 0.652 80 G HN 2.001 nan 8.290 nan 0.000 0.500 81 G N -0.498 108.179 108.800 -0.206 0.000 2.217 81 G HA2 -0.126 3.672 3.960 -0.270 0.000 0.246 81 G HA3 -0.126 3.672 3.960 -0.270 0.000 0.246 81 G C 1.075 175.919 174.900 -0.093 0.000 0.990 81 G CA 1.318 46.343 45.100 -0.126 0.000 0.627 81 G HN 1.849 nan 8.290 nan 0.000 0.522 82 Q N 0.690 120.432 119.800 -0.096 0.000 2.179 82 Q HA 0.324 4.502 4.340 -0.270 0.000 0.213 82 Q C 0.135 176.093 176.000 -0.069 0.000 0.833 82 Q CA 0.015 55.772 55.803 -0.078 0.000 0.990 82 Q CB 0.382 29.074 28.738 -0.076 0.000 1.132 82 Q HN 0.474 nan 8.270 nan 0.000 0.493 83 E N 2.494 122.660 120.200 -0.057 0.000 2.371 83 E HA 0.341 4.529 4.350 -0.270 0.000 0.257 83 E C -2.209 174.362 176.600 -0.049 0.000 1.134 83 E CA -1.941 54.431 56.400 -0.048 0.000 0.919 83 E CB 0.083 29.770 29.700 -0.022 0.000 1.025 83 E HN 0.149 nan 8.360 nan 0.000 0.438 84 P HA 0.100 nan 4.420 nan 0.000 0.268 84 P C 0.201 177.508 177.300 0.010 0.000 1.208 84 P CA 0.721 63.795 63.100 -0.044 0.000 0.777 84 P CB 0.343 32.038 31.700 -0.008 0.000 0.875 85 G N 1.396 110.208 108.800 0.020 0.000 2.725 85 G HA2 -0.199 3.599 3.960 -0.270 0.000 0.220 85 G HA3 -0.199 3.599 3.960 -0.270 0.000 0.220 85 G C -0.546 174.394 174.900 0.066 0.000 1.357 85 G CA -0.626 44.536 45.100 0.104 0.000 0.866 85 G HN 0.726 nan 8.290 nan 0.000 0.548 86 N N 1.309 120.072 118.700 0.105 0.000 2.408 86 N HA 0.302 4.880 4.740 -0.270 0.000 0.257 86 N C 1.655 177.208 175.510 0.071 0.000 1.064 86 N CA 0.442 53.543 53.050 0.086 0.000 0.952 86 N CB 0.990 39.546 38.487 0.116 0.000 1.093 86 N HN 0.733 nan 8.380 nan 0.000 0.490 87 E N 2.231 122.455 120.200 0.038 0.000 2.338 87 E HA -0.207 3.981 4.350 -0.270 0.000 0.197 87 E C 0.979 177.598 176.600 0.031 0.000 1.007 87 E CA 0.975 57.391 56.400 0.027 0.000 0.849 87 E CB -0.096 29.603 29.700 -0.001 0.000 0.774 87 E HN 0.825 nan 8.360 nan 0.000 0.506 88 E N 1.782 122.003 120.200 0.036 0.000 2.299 88 E HA -0.217 3.971 4.350 -0.270 0.000 0.193 88 E C 1.994 178.616 176.600 0.035 0.000 0.998 88 E CA 0.745 57.154 56.400 0.016 0.000 0.851 88 E CB -0.087 29.616 29.700 0.004 0.000 0.795 88 E HN 0.458 nan 8.360 nan 0.000 0.492 89 E N 0.966 121.235 120.200 0.115 0.000 2.085 89 E HA -0.179 4.009 4.350 -0.270 0.000 0.194 89 E C 1.955 178.680 176.600 0.208 0.000 0.994 89 E CA 1.473 58.014 56.400 0.235 0.000 0.801 89 E CB -0.001 29.843 29.700 0.241 0.000 0.743 89 E HN 0.374 nan 8.360 nan 0.000 0.453 90 I N 0.708 121.355 120.570 0.129 0.000 3.251 90 I HA -0.105 3.903 4.170 -0.270 0.000 0.277 90 I C 1.602 177.754 176.117 0.057 0.000 1.268 90 I CA 0.487 61.853 61.300 0.110 0.000 1.449 90 I CB -0.332 37.725 38.000 0.094 0.000 1.083 90 I HN 0.069 nan 8.210 nan 0.000 0.464 91 K N 1.326 121.735 120.400 0.015 0.000 2.098 91 K HA -0.025 4.133 4.320 -0.270 0.000 0.203 91 K C 1.729 178.270 176.600 -0.099 0.000 1.051 91 K CA 1.044 57.313 56.287 -0.030 0.000 0.957 91 K CB -0.295 32.183 32.500 -0.037 0.000 0.738 91 K HN 0.386 nan 8.250 nan 0.000 0.447 92 E N -0.471 119.598 120.200 -0.218 0.000 2.170 92 E HA 0.052 4.240 4.350 -0.270 0.000 0.191 92 E C -0.141 176.119 176.600 -0.567 0.000 0.981 92 E CA 0.444 56.538 56.400 -0.509 0.000 0.830 92 E CB 0.119 29.305 29.700 -0.857 0.000 0.775 92 E HN 0.048 nan 8.360 nan 0.000 0.470 93 F N 0.006 119.979 119.950 0.038 0.000 2.579 93 F HA 0.297 4.661 4.527 -0.271 0.000 0.324 93 F C 0.102 175.924 175.800 0.037 0.000 1.058 93 F CA -1.433 56.591 58.000 0.041 0.000 0.944 93 F CB 0.926 39.960 39.000 0.055 0.000 1.245 93 F HN -0.369 nan 8.300 nan 0.000 0.477 94 V N 1.894 121.952 119.914 0.240 0.000 2.521 94 V HA 0.180 4.138 4.120 -0.270 0.000 0.286 94 V C -0.348 175.822 176.094 0.126 0.000 1.034 94 V CA -0.128 62.255 62.300 0.137 0.000 1.045 94 V CB 0.191 32.072 31.823 0.096 0.000 0.974 94 V HN 0.805 nan 8.190 nan 0.000 0.480 95 c N 4.059 122.720 118.600 0.102 0.000 2.547 95 c HA 0.750 5.158 4.570 -0.270 0.000 0.313 95 c C 0.508 174.638 174.090 0.067 0.000 1.191 95 c CA -0.728 55.653 56.329 0.086 0.000 1.474 95 c CB 1.560 44.136 42.510 0.110 0.000 2.081 95 c HN 0.979 nan 8.230 nan 0.000 0.476 96 T N -0.989 113.596 114.554 0.052 0.000 2.938 96 T HA 0.473 4.661 4.350 -0.270 0.000 0.285 96 T C -0.348 174.391 174.700 0.065 0.000 1.028 96 T CA -0.770 61.355 62.100 0.043 0.000 1.005 96 T CB 0.930 69.805 68.868 0.012 0.000 1.157 96 T HN 0.740 nan 8.240 nan 0.000 0.550 97 K N 0.727 121.158 120.400 0.051 0.000 2.491 97 K HA 0.036 4.194 4.320 -0.270 0.000 0.279 97 K C -0.503 176.154 176.600 0.094 0.000 1.026 97 K CA -0.430 55.901 56.287 0.072 0.000 1.070 97 K CB -0.118 32.401 32.500 0.031 0.000 0.887 97 K HN 0.550 nan 8.250 nan 0.000 0.481 98 F N 4.767 124.719 119.950 0.004 0.000 2.608 98 F HA 0.039 4.407 4.527 -0.266 0.000 0.380 98 F C -0.231 175.553 175.800 -0.027 0.000 1.083 98 F CA 0.727 58.732 58.000 0.008 0.000 1.266 98 F CB 0.419 39.446 39.000 0.045 0.000 1.076 98 F HN 0.413 nan 8.300 nan 0.000 0.574 99 K N 4.848 124.688 120.400 -0.934 0.000 2.422 99 K HA 0.863 5.022 4.320 -0.270 0.000 0.251 99 K C -1.339 174.655 176.600 -1.009 0.000 0.933 99 K CA -1.069 54.759 56.287 -0.765 0.000 0.798 99 K CB 2.110 34.375 32.500 -0.391 0.000 1.238 99 K HN 0.693 nan 8.250 nan 0.000 0.428 100 A N 1.201 123.555 122.820 -0.778 0.000 2.599 100 A HA 0.303 4.461 4.320 -0.270 0.000 0.290 100 A C -0.201 176.990 177.584 -0.655 0.000 1.101 100 A CA -0.630 50.904 52.037 -0.838 0.000 0.674 100 A CB 1.232 19.337 19.000 -1.492 0.000 1.277 100 A HN 0.811 nan 8.150 nan 0.000 0.419 101 E N -0.464 119.361 120.200 -0.626 0.000 2.358 101 E HA 0.049 4.237 4.350 -0.270 0.000 0.195 101 E C -0.208 176.193 176.600 -0.331 0.000 1.010 101 E CA 0.766 56.996 56.400 -0.284 0.000 0.856 101 E CB -0.125 29.568 29.700 -0.012 0.000 0.795 101 E HN 0.566 nan 8.360 nan 0.000 0.504 102 F N -0.072 119.581 119.950 -0.495 0.000 2.408 102 F HA 0.541 4.917 4.527 -0.252 0.000 0.325 102 F C -2.464 173.141 175.800 -0.326 0.000 1.082 102 F CA -3.861 53.683 58.000 -0.761 0.000 1.032 102 F CB -0.744 37.587 39.000 -1.113 0.000 1.259 102 F HN -0.338 nan 8.300 nan 0.000 0.503 103 P HA 0.158 nan 4.420 nan 0.000 0.268 103 P C -0.875 176.390 177.300 -0.058 0.000 1.204 103 P CA 0.127 63.200 63.100 -0.046 0.000 0.768 103 P CB 0.756 32.417 31.700 -0.065 0.000 0.842 104 I N 4.176 124.676 120.570 -0.117 0.000 2.378 104 I HA 0.324 4.332 4.170 -0.270 0.000 0.291 104 I C -0.471 175.491 176.117 -0.258 0.000 0.992 104 I CA -1.106 60.128 61.300 -0.110 0.000 1.154 104 I CB 0.615 38.610 38.000 -0.008 0.000 1.315 104 I HN 0.202 nan 8.210 nan 0.000 0.448 105 M N 5.352 124.714 119.600 -0.396 0.000 2.363 105 M HA 0.551 4.869 4.480 -0.270 0.000 0.280 105 M C 0.474 176.614 176.300 -0.266 0.000 1.182 105 M CA -0.670 54.347 55.300 -0.471 0.000 0.974 105 M CB 0.641 32.694 32.600 -0.912 0.000 1.452 105 M HN 0.657 nan 8.290 nan 0.000 0.507 106 A N 0.995 123.675 122.820 -0.233 0.000 2.425 106 A HA 0.183 4.341 4.320 -0.270 0.000 0.242 106 A C 0.135 177.738 177.584 0.031 0.000 1.077 106 A CA -0.217 51.708 52.037 -0.187 0.000 0.781 106 A CB -0.071 18.744 19.000 -0.309 0.000 1.020 106 A HN 0.712 nan 8.150 nan 0.000 0.494 107 K N 0.699 121.153 120.400 0.091 0.000 2.436 107 K HA 0.273 4.431 4.320 -0.270 0.000 0.275 107 K C 0.136 176.833 176.600 0.163 0.000 0.999 107 K CA 0.324 56.683 56.287 0.120 0.000 0.980 107 K CB 0.250 32.815 32.500 0.109 0.000 0.919 107 K HN 0.632 nan 8.250 nan 0.000 0.484 108 I N -1.389 119.261 120.570 0.134 0.000 3.354 108 I HA 0.365 4.373 4.170 -0.270 0.000 0.316 108 I C -1.160 174.991 176.117 0.056 0.000 1.182 108 I CA -1.202 60.177 61.300 0.132 0.000 0.942 108 I CB 1.489 39.594 38.000 0.176 0.000 1.299 108 I HN 0.437 nan 8.210 nan 0.000 0.473 109 N N 0.251 118.984 118.700 0.056 0.000 2.438 109 N HA 0.535 5.113 4.740 -0.270 0.000 0.282 109 N C 0.901 176.356 175.510 -0.092 0.000 1.037 109 N CA -0.483 52.576 53.050 0.015 0.000 0.942 109 N CB 2.184 40.712 38.487 0.068 0.000 1.136 109 N HN 0.554 nan 8.380 nan 0.000 0.481 110 V N -1.361 118.444 119.914 -0.181 0.000 3.621 110 V HA 0.385 4.343 4.120 -0.270 0.000 0.263 110 V C 0.198 176.213 176.094 -0.133 0.000 1.272 110 V CA 0.365 62.458 62.300 -0.345 0.000 1.080 110 V CB -0.210 31.214 31.823 -0.664 0.000 0.816 110 V HN 0.438 nan 8.190 nan 0.000 0.451 111 N N 0.532 119.185 118.700 -0.078 0.000 2.545 111 N HA 0.727 5.305 4.740 -0.270 0.000 0.289 111 N C 0.296 175.794 175.510 -0.020 0.000 1.279 111 N CA 0.733 53.758 53.050 -0.041 0.000 0.824 111 N CB 1.650 40.105 38.487 -0.054 0.000 1.395 111 N HN 0.620 nan 8.380 nan 0.000 0.526 112 G N 0.116 108.905 108.800 -0.018 0.000 2.760 112 G HA2 -0.218 3.580 3.960 -0.270 0.000 0.246 112 G HA3 -0.218 3.580 3.960 -0.270 0.000 0.246 112 G C 0.389 175.294 174.900 0.008 0.000 1.359 112 G CA -0.173 44.920 45.100 -0.011 0.000 0.861 112 G HN 0.568 nan 8.290 nan 0.000 0.541 113 E N -0.026 120.181 120.200 0.012 0.000 2.204 113 E HA -0.114 4.074 4.350 -0.270 0.000 0.195 113 E C 1.629 178.250 176.600 0.035 0.000 0.990 113 E CA 1.014 57.428 56.400 0.022 0.000 0.821 113 E CB 0.022 29.736 29.700 0.023 0.000 0.750 113 E HN 0.437 nan 8.360 nan 0.000 0.477 114 N N 0.482 119.213 118.700 0.052 0.000 2.320 114 N HA 0.147 4.725 4.740 -0.270 0.000 0.237 114 N C -0.687 174.855 175.510 0.053 0.000 1.129 114 N CA -0.359 52.725 53.050 0.057 0.000 0.854 114 N CB 0.466 39.004 38.487 0.084 0.000 1.083 114 N HN -0.036 nan 8.380 nan 0.000 0.504 115 A N 1.210 124.056 122.820 0.043 0.000 2.567 115 A HA -0.107 4.051 4.320 -0.270 0.000 0.240 115 A C 0.370 178.005 177.584 0.085 0.000 1.053 115 A CA 0.144 52.210 52.037 0.047 0.000 0.755 115 A CB -0.083 18.939 19.000 0.036 0.000 0.978 115 A HN 0.486 nan 8.150 nan 0.000 0.507 116 H N 4.222 123.291 119.070 -0.001 0.000 3.034 116 H HA 0.041 4.462 4.556 -0.225 0.000 0.324 116 H C -1.723 173.612 175.328 0.011 0.000 1.015 116 H CA -1.123 54.937 56.048 0.020 0.000 1.429 116 H CB 0.839 30.603 29.762 0.003 0.000 1.429 116 H HN 0.319 nan 8.280 nan 0.000 0.585 117 P HA -0.160 nan 4.420 nan 0.000 0.219 117 P C 2.061 179.322 177.300 -0.064 0.000 1.146 117 P CA 0.700 63.901 63.100 0.168 0.000 0.808 117 P CB 0.254 32.123 31.700 0.282 0.000 0.779 118 L N -2.270 118.940 121.223 -0.022 0.000 2.046 118 L HA -0.216 3.962 4.340 -0.270 0.000 0.208 118 L C 2.214 178.668 176.870 -0.694 0.000 1.077 118 L CA 1.884 56.215 54.840 -0.847 0.000 0.747 118 L CB -0.574 41.118 42.059 -0.612 0.000 0.896 118 L HN -0.003 nan 8.230 nan 0.000 0.432 119 Y N 0.382 120.418 120.300 -0.441 0.000 2.200 119 Y HA -0.212 4.316 4.550 -0.036 0.000 0.290 119 Y C 2.733 178.442 175.900 -0.318 0.000 1.137 119 Y CA 1.271 59.123 58.100 -0.413 0.000 1.163 119 Y CB -0.014 38.271 38.460 -0.290 0.000 0.988 119 Y HN 0.182 nan 8.280 nan 0.000 0.518 120 E N -0.777 119.380 120.200 -0.072 0.000 2.085 120 E HA -0.277 3.911 4.350 -0.270 0.000 0.194 120 E C 1.972 178.504 176.600 -0.114 0.000 0.994 120 E CA 1.490 57.857 56.400 -0.055 0.000 0.801 120 E CB -0.811 28.901 29.700 0.020 0.000 0.743 120 E HN 0.597 nan 8.360 nan 0.000 0.453 121 Y N 0.934 121.026 120.300 -0.347 0.000 2.163 121 Y HA -0.141 4.230 4.550 -0.298 0.000 0.288 121 Y C 2.346 177.994 175.900 -0.420 0.000 1.136 121 Y CA 1.657 59.547 58.100 -0.349 0.000 1.147 121 Y CB -0.320 37.810 38.460 -0.549 0.000 0.987 121 Y HN -0.081 nan 8.280 nan 0.000 0.509 122 M N -0.028 119.060 119.600 -0.854 0.000 2.175 122 M HA -0.210 4.109 4.480 -0.270 0.000 0.264 122 M C 2.036 177.831 176.300 -0.841 0.000 1.063 122 M CA 1.884 56.491 55.300 -1.155 0.000 1.119 122 M CB -0.282 31.255 32.600 -1.772 0.000 1.377 122 M HN 0.142 nan 8.290 nan 0.000 0.415 123 K N 0.829 120.902 120.400 -0.546 0.000 2.097 123 K HA -0.154 4.004 4.320 -0.270 0.000 0.205 123 K C 1.942 178.470 176.600 -0.120 0.000 1.050 123 K CA 1.395 57.592 56.287 -0.149 0.000 0.938 123 K CB -0.110 32.368 32.500 -0.037 0.000 0.718 123 K HN 0.429 nan 8.250 nan 0.000 0.442 124 K N -0.030 120.260 120.400 -0.183 0.000 2.103 124 K HA 0.011 4.169 4.320 -0.270 0.000 0.204 124 K C 1.867 178.370 176.600 -0.161 0.000 1.052 124 K CA 1.475 57.686 56.287 -0.127 0.000 0.945 124 K CB -0.319 32.130 32.500 -0.087 0.000 0.722 124 K HN -0.141 nan 8.250 nan 0.000 0.443 125 T N 1.094 115.466 114.554 -0.302 0.000 2.737 125 T HA -0.014 4.174 4.350 -0.270 0.000 0.265 125 T C 0.552 175.154 174.700 -0.164 0.000 1.038 125 T CA 1.136 63.062 62.100 -0.289 0.000 1.144 125 T CB 0.051 68.603 68.868 -0.526 0.000 0.866 125 T HN 0.102 nan 8.240 nan 0.000 0.434 126 K N 1.503 121.836 120.400 -0.112 0.000 2.624 126 K HA 0.293 4.451 4.320 -0.270 0.000 0.200 126 K C -2.583 174.047 176.600 0.050 0.000 1.036 126 K CA -1.898 54.386 56.287 -0.006 0.000 1.029 126 K CB 1.621 34.158 32.500 0.062 0.000 1.317 126 K HN 0.108 nan 8.250 nan 0.000 0.555 127 P HA -0.053 nan 4.420 nan 0.000 0.242 127 P C 0.479 177.775 177.300 -0.007 0.000 1.197 127 P CA 0.376 63.477 63.100 0.001 0.000 0.765 127 P CB 0.301 31.989 31.700 -0.020 0.000 0.936 128 G N 1.137 109.920 108.800 -0.029 0.000 2.888 128 G HA2 -0.248 3.550 3.960 -0.270 0.000 0.441 128 G HA3 -0.248 3.550 3.960 -0.270 0.000 0.441 128 G C 0.563 175.447 174.900 -0.027 0.000 1.461 128 G CA -0.085 44.989 45.100 -0.044 0.000 0.897 128 G HN 0.303 nan 8.290 nan 0.000 0.547 129 I N -2.440 118.121 120.570 -0.015 0.000 3.941 129 I HA 0.538 4.546 4.170 -0.270 0.000 0.321 129 I C 0.897 177.024 176.117 0.017 0.000 1.284 129 I CA 0.028 61.326 61.300 -0.004 0.000 1.226 129 I CB 0.273 38.269 38.000 -0.006 0.000 1.045 129 I HN 0.425 nan 8.210 nan 0.000 0.420 130 L N 2.954 124.201 121.223 0.041 0.000 2.275 130 L HA 0.771 4.949 4.340 -0.270 0.000 0.288 130 L C 0.618 177.497 176.870 0.016 0.000 1.046 130 L CA 0.486 55.360 54.840 0.057 0.000 0.805 130 L CB 0.698 42.844 42.059 0.145 0.000 1.193 130 L HN 0.460 nan 8.230 nan 0.000 0.426 131 A N 2.989 125.813 122.820 0.006 0.000 5.695 131 A HA -0.274 3.884 4.320 -0.270 0.000 0.297 131 A C 0.680 178.247 177.584 -0.027 0.000 1.947 131 A CA 1.499 53.526 52.037 -0.018 0.000 0.717 131 A CB -2.702 16.275 19.000 -0.038 0.000 1.252 131 A HN 1.498 nan 8.150 nan 0.000 0.378 132 T N -1.745 112.783 114.554 -0.044 0.000 2.852 132 T HA 0.572 4.760 4.350 -0.270 0.000 0.281 132 T C 1.063 175.740 174.700 -0.040 0.000 0.993 132 T CA 0.509 62.586 62.100 -0.038 0.000 0.933 132 T CB 0.939 69.782 68.868 -0.041 0.000 1.187 132 T HN 1.345 nan 8.240 nan 0.000 0.559 133 K N 0.012 120.395 120.400 -0.027 0.000 2.525 133 K HA 0.304 4.463 4.320 -0.270 0.000 0.192 133 K C 0.969 177.565 176.600 -0.008 0.000 1.029 133 K CA 0.083 56.363 56.287 -0.011 0.000 1.029 133 K CB -0.509 31.986 32.500 -0.007 0.000 0.814 133 K HN 0.644 nan 8.250 nan 0.000 0.503 134 A N 2.005 124.801 122.820 -0.040 0.000 2.547 134 A HA 0.155 4.314 4.320 -0.270 0.000 0.233 134 A C 0.239 177.782 177.584 -0.068 0.000 1.067 134 A CA -0.271 51.735 52.037 -0.052 0.000 0.763 134 A CB 0.014 18.960 19.000 -0.090 0.000 1.007 134 A HN 0.292 nan 8.150 nan 0.000 0.506 135 I N 2.085 122.632 120.570 -0.038 0.000 2.379 135 I HA 0.096 4.104 4.170 -0.270 0.000 0.290 135 I C 0.984 176.977 176.117 -0.206 0.000 1.063 135 I CA 0.466 61.736 61.300 -0.050 0.000 1.351 135 I CB 0.666 38.694 38.000 0.047 0.000 1.410 135 I HN 0.832 nan 8.210 nan 0.000 0.505 136 K N 5.357 125.487 120.400 -0.450 0.000 2.242 136 K HA 0.093 4.251 4.320 -0.270 0.000 0.200 136 K C -0.012 176.126 176.600 -0.771 0.000 1.050 136 K CA 0.862 56.627 56.287 -0.869 0.000 0.981 136 K CB 0.484 31.984 32.500 -1.667 0.000 0.795 136 K HN 0.486 nan 8.250 nan 0.000 0.477 137 W N 0.779 122.109 121.300 0.050 0.000 2.902 137 W HA 0.307 4.798 4.660 -0.282 0.000 0.346 137 W C -0.097 176.480 176.519 0.096 0.000 1.139 137 W CA -1.380 56.010 57.345 0.074 0.000 1.139 137 W CB 0.143 29.656 29.460 0.089 0.000 1.439 137 W HN -0.151 nan 8.180 nan 0.000 0.558 138 N N 0.304 119.236 118.700 0.387 0.000 2.407 138 N HA -0.023 4.555 4.740 -0.270 0.000 0.250 138 N C 0.023 175.813 175.510 0.466 0.000 1.236 138 N CA 0.795 54.042 53.050 0.329 0.000 0.879 138 N CB -0.069 38.630 38.487 0.353 0.000 1.088 138 N HN 0.440 nan 8.380 nan 0.000 0.450 139 F N -1.021 119.060 119.950 0.218 0.000 2.988 139 F HA -0.279 4.102 4.527 -0.242 0.000 0.287 139 F C 0.635 176.644 175.800 0.349 0.000 0.781 139 F CA 0.742 58.942 58.000 0.334 0.000 1.221 139 F CB -2.211 36.937 39.000 0.247 0.000 1.392 139 F HN 0.330 nan 8.300 nan 0.000 0.425 140 T N 0.036 114.789 114.554 0.331 0.000 2.926 140 T HA 0.404 4.592 4.350 -0.270 0.000 0.307 140 T C 0.370 175.042 174.700 -0.048 0.000 1.059 140 T CA 0.584 62.780 62.100 0.160 0.000 1.122 140 T CB 1.589 70.537 68.868 0.133 0.000 0.972 140 T HN 0.291 nan 8.240 nan 0.000 0.545 141 S N 0.522 116.041 115.700 -0.303 0.000 2.627 141 S HA 0.763 5.071 4.470 -0.270 0.000 0.283 141 S C -1.775 172.479 174.600 -0.576 0.000 1.127 141 S CA -0.766 57.130 58.200 -0.507 0.000 0.863 141 S CB 0.634 63.207 63.200 -1.045 0.000 1.121 141 S HN 0.455 nan 8.310 nan 0.000 0.479 142 F N 2.039 121.883 119.950 -0.176 0.000 2.493 142 F HA 0.546 4.863 4.527 -0.348 0.000 0.329 142 F C -0.313 175.449 175.800 -0.063 0.000 1.126 142 F CA -0.774 57.144 58.000 -0.136 0.000 0.937 142 F CB 1.518 40.383 39.000 -0.224 0.000 1.146 142 F HN 0.343 nan 8.300 nan 0.000 0.442 143 L N 5.395 126.720 121.223 0.169 0.000 2.290 143 L HA 0.500 4.679 4.340 -0.270 0.000 0.284 143 L C -0.809 176.132 176.870 0.119 0.000 1.078 143 L CA -0.161 54.790 54.840 0.185 0.000 0.815 143 L CB 0.071 42.300 42.059 0.284 0.000 1.162 143 L HN 0.309 nan 8.230 nan 0.000 0.435 144 I N 4.265 124.898 120.570 0.105 0.000 2.404 144 I HA 0.318 4.326 4.170 -0.270 0.000 0.293 144 I C -0.005 176.172 176.117 0.101 0.000 0.992 144 I CA -0.767 60.572 61.300 0.065 0.000 1.149 144 I CB 1.218 39.229 38.000 0.019 0.000 1.315 144 I HN 0.630 nan 8.210 nan 0.000 0.446 145 D N 5.881 126.336 120.400 0.092 0.000 2.447 145 D HA 0.188 4.667 4.640 -0.270 0.000 0.265 145 D C 0.929 177.318 176.300 0.147 0.000 1.250 145 D CA -0.368 53.697 54.000 0.109 0.000 1.046 145 D CB 0.640 41.490 40.800 0.084 0.000 1.095 145 D HN 0.413 nan 8.370 nan 0.000 0.555 146 R N -0.999 119.585 120.500 0.141 0.000 2.159 146 R HA -0.103 4.075 4.340 -0.270 0.000 0.237 146 R C 0.200 176.617 176.300 0.195 0.000 1.131 146 R CA 1.391 57.586 56.100 0.157 0.000 0.982 146 R CB -0.313 30.054 30.300 0.112 0.000 0.868 146 R HN 0.455 nan 8.270 nan 0.000 0.453 147 D N -1.328 119.186 120.400 0.190 0.000 2.501 147 D HA 0.178 4.656 4.640 -0.270 0.000 0.226 147 D C 0.302 176.805 176.300 0.338 0.000 1.198 147 D CA 0.432 54.579 54.000 0.245 0.000 0.830 147 D CB 1.018 41.912 40.800 0.156 0.000 1.014 147 D HN 0.327 nan 8.370 nan 0.000 0.496 148 G N -0.113 108.861 108.800 0.291 0.000 2.132 148 G HA2 -0.247 3.551 3.960 -0.270 0.000 0.234 148 G HA3 -0.247 3.551 3.960 -0.270 0.000 0.234 148 G C 0.214 175.118 174.900 0.006 0.000 0.989 148 G CA 0.107 45.225 45.100 0.029 0.000 0.676 148 G HN 0.258 nan 8.290 nan 0.000 0.522 149 V N 1.180 121.144 119.914 0.082 0.000 2.432 149 V HA 0.458 4.416 4.120 -0.270 0.000 0.275 149 V C -1.716 174.390 176.094 0.019 0.000 1.043 149 V CA -1.845 60.505 62.300 0.083 0.000 0.925 149 V CB 1.513 33.388 31.823 0.087 0.000 0.985 149 V HN 0.106 nan 8.190 nan 0.000 0.466 150 P HA 0.116 nan 4.420 nan 0.000 0.271 150 P C 0.525 177.798 177.300 -0.045 0.000 1.233 150 P CA 0.187 63.239 63.100 -0.080 0.000 0.764 150 P CB 0.800 32.350 31.700 -0.250 0.000 0.825 151 V N 0.332 120.242 119.914 -0.007 0.000 3.612 151 V HA 0.356 4.314 4.120 -0.270 0.000 0.268 151 V C 0.220 176.274 176.094 -0.066 0.000 1.365 151 V CA 0.503 62.790 62.300 -0.022 0.000 1.044 151 V CB -0.038 31.789 31.823 0.008 0.000 0.820 151 V HN 0.256 nan 8.190 nan 0.000 0.444 152 E N 0.983 121.125 120.200 -0.097 0.000 2.390 152 E HA 0.520 4.708 4.350 -0.270 0.000 0.277 152 E C -1.468 174.897 176.600 -0.392 0.000 0.939 152 E CA -0.515 55.693 56.400 -0.320 0.000 0.769 152 E CB 3.046 32.419 29.700 -0.545 0.000 1.251 152 E HN 0.291 nan 8.360 nan 0.000 0.450 153 R N 2.008 122.166 120.500 -0.570 0.000 2.387 153 R HA 0.518 4.696 4.340 -0.270 0.000 0.314 153 R C -1.237 174.623 176.300 -0.733 0.000 0.958 153 R CA -0.415 55.283 56.100 -0.670 0.000 0.846 153 R CB 0.617 30.593 30.300 -0.539 0.000 1.147 153 R HN 0.295 nan 8.270 nan 0.000 0.447 154 F N 1.742 121.503 119.950 -0.316 0.000 2.469 154 F HA 0.280 4.631 4.527 -0.292 0.000 0.332 154 F C 0.786 176.512 175.800 -0.123 0.000 1.103 154 F CA -0.499 57.396 58.000 -0.175 0.000 0.979 154 F CB 2.050 40.964 39.000 -0.144 0.000 1.137 154 F HN 0.522 nan 8.300 nan 0.000 0.463 155 S N 3.072 118.849 115.700 0.128 0.000 2.589 155 S HA 0.202 4.510 4.470 -0.270 0.000 0.265 155 S C -1.718 172.941 174.600 0.098 0.000 1.342 155 S CA -0.936 57.319 58.200 0.091 0.000 1.005 155 S CB 0.843 64.006 63.200 -0.060 0.000 0.909 155 S HN 0.502 nan 8.310 nan 0.000 0.555 156 P HA 0.037 nan 4.420 nan 0.000 0.222 156 P C 1.103 178.437 177.300 0.058 0.000 1.147 156 P CA 1.393 64.588 63.100 0.160 0.000 0.790 156 P CB -0.530 31.266 31.700 0.161 0.000 0.780 157 G N -0.457 108.315 108.800 -0.046 0.000 3.233 157 G HA2 0.318 4.116 3.960 -0.270 0.000 0.227 157 G HA3 0.318 4.116 3.960 -0.270 0.000 0.227 157 G C 0.568 175.457 174.900 -0.018 0.000 1.175 157 G CA 0.049 45.119 45.100 -0.051 0.000 0.781 157 G HN 0.397 nan 8.290 nan 0.000 0.542 158 A N 1.092 123.923 122.820 0.019 0.000 2.520 158 A HA 0.504 4.662 4.320 -0.270 0.000 0.245 158 A C 1.087 178.652 177.584 -0.032 0.000 1.072 158 A CA 0.233 52.279 52.037 0.016 0.000 0.761 158 A CB 0.147 19.174 19.000 0.045 0.000 1.004 158 A HN 0.727 nan 8.150 nan 0.000 0.499 159 S N 1.910 117.587 115.700 -0.038 0.000 2.632 159 S HA 0.310 4.618 4.470 -0.270 0.000 0.267 159 S C 1.176 175.731 174.600 -0.074 0.000 1.276 159 S CA -0.271 57.906 58.200 -0.040 0.000 0.998 159 S CB 1.095 64.281 63.200 -0.024 0.000 0.953 159 S HN 0.652 nan 8.310 nan 0.000 0.547 160 V N 1.174 121.062 119.914 -0.044 0.000 2.332 160 V HA -0.169 3.789 4.120 -0.270 0.000 0.248 160 V C 2.691 178.752 176.094 -0.055 0.000 1.055 160 V CA 2.401 64.676 62.300 -0.042 0.000 1.038 160 V CB -0.946 30.874 31.823 -0.004 0.000 0.651 160 V HN 0.946 nan 8.190 nan 0.000 0.450 161 K N 0.382 120.760 120.400 -0.036 0.000 2.097 161 K HA -0.166 3.992 4.320 -0.270 0.000 0.206 161 K C 1.709 178.286 176.600 -0.039 0.000 1.049 161 K CA 1.578 57.849 56.287 -0.027 0.000 0.933 161 K CB -0.544 31.948 32.500 -0.012 0.000 0.717 161 K HN 0.440 nan 8.250 nan 0.000 0.442 162 D N -0.038 120.334 120.400 -0.048 0.000 2.144 162 D HA -0.093 4.385 4.640 -0.270 0.000 0.200 162 D C 1.834 178.082 176.300 -0.088 0.000 0.978 162 D CA 1.088 55.077 54.000 -0.019 0.000 0.833 162 D CB 0.043 40.855 40.800 0.020 0.000 0.961 162 D HN 0.275 nan 8.370 nan 0.000 0.470 163 I N 0.691 121.086 120.570 -0.292 0.000 2.333 163 I HA -0.133 3.875 4.170 -0.270 0.000 0.246 163 I C 2.176 178.160 176.117 -0.223 0.000 1.106 163 I CA 0.630 61.618 61.300 -0.521 0.000 1.411 163 I CB -0.160 37.410 38.000 -0.718 0.000 1.082 163 I HN -0.061 nan 8.210 nan 0.000 0.420 164 E N 0.864 120.967 120.200 -0.162 0.000 2.130 164 E HA -0.323 3.865 4.350 -0.270 0.000 0.196 164 E C 1.941 178.488 176.600 -0.089 0.000 0.998 164 E CA 1.615 57.933 56.400 -0.136 0.000 0.806 164 E CB -0.094 29.574 29.700 -0.054 0.000 0.738 164 E HN 0.392 nan 8.360 nan 0.000 0.459 165 E N 0.727 120.904 120.200 -0.038 0.000 2.114 165 E HA -0.243 3.945 4.350 -0.270 0.000 0.199 165 E C 1.685 178.288 176.600 0.005 0.000 1.008 165 E CA 1.606 58.003 56.400 -0.004 0.000 0.810 165 E CB 0.240 29.955 29.700 0.025 0.000 0.739 165 E HN -0.024 nan 8.360 nan 0.000 0.456 166 K N -0.252 120.171 120.400 0.037 0.000 2.098 166 K HA -0.017 4.141 4.320 -0.270 0.000 0.203 166 K C 2.099 178.698 176.600 -0.001 0.000 1.051 166 K CA 0.569 56.893 56.287 0.062 0.000 0.957 166 K CB -0.642 31.976 32.500 0.196 0.000 0.738 166 K HN 0.201 nan 8.250 nan 0.000 0.447 167 L N 1.338 122.515 121.223 -0.075 0.000 2.072 167 L HA 0.059 4.237 4.340 -0.270 0.000 0.205 167 L C 2.003 178.731 176.870 -0.237 0.000 1.079 167 L CA 1.234 55.967 54.840 -0.177 0.000 0.752 167 L CB -0.352 41.496 42.059 -0.353 0.000 0.906 167 L HN 0.021 nan 8.230 nan 0.000 0.436 168 I N 0.183 120.608 120.570 -0.241 0.000 2.226 168 I HA -0.206 3.802 4.170 -0.270 0.000 0.245 168 I C -0.297 175.755 176.117 -0.108 0.000 1.100 168 I CA 1.195 62.370 61.300 -0.209 0.000 1.374 168 I CB -1.482 36.436 38.000 -0.136 0.000 1.057 168 I HN 0.270 nan 8.210 nan 0.000 0.413 169 P HA -0.148 nan 4.420 nan 0.000 0.219 169 P C 1.825 179.112 177.300 -0.023 0.000 1.146 169 P CA 1.353 64.434 63.100 -0.030 0.000 0.808 169 P CB 0.024 31.715 31.700 -0.014 0.000 0.779 170 L N -2.251 118.954 121.223 -0.031 0.000 2.240 170 L HA -0.028 4.150 4.340 -0.270 0.000 0.211 170 L C 1.427 178.298 176.870 0.001 0.000 1.106 170 L CA 0.311 55.151 54.840 0.000 0.000 0.793 170 L CB -0.518 41.552 42.059 0.018 0.000 0.927 170 L HN -0.008 nan 8.230 nan 0.000 0.446 171 L N 0.000 121.192 121.223 -0.051 0.000 2.949 171 L HA 0.000 4.178 4.340 -0.270 0.000 0.249 171 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 171 L CB 0.000 41.993 42.059 -0.110 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502