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 2wh2_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKKVVAVVKL QLPAGKATPA PPVGPALGQH GANIMEFVKA FNAATANMGD DATA SEQUENCE AIVPVEITIY ADRSFTFVTK TPPASYLIRK AAGLEKGAHK PGREKVGRIT DATA SEQUENCE WEQVLEIAKQ KMPDLNTTDL EAAARMIAGS ARSMGVEVVG A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 1.161 121.573 120.400 0.021 0.000 3.654 2 K HA 0.510 4.830 4.320 0.000 0.000 0.263 2 K C -0.142 176.474 176.600 0.027 0.000 1.476 2 K CA -0.570 55.731 56.287 0.023 0.000 1.369 2 K CB 0.881 33.397 32.500 0.028 0.000 2.428 2 K HN 0.324 nan 8.250 nan 0.000 0.520 3 K N 1.363 121.785 120.400 0.037 0.000 2.139 3 K HA 0.463 4.783 4.320 0.000 0.000 0.243 3 K C -1.466 175.162 176.600 0.047 0.000 0.983 3 K CA -0.555 55.758 56.287 0.043 0.000 0.890 3 K CB 1.953 34.485 32.500 0.054 0.000 1.090 3 K HN 0.083 nan 8.250 nan 0.000 0.445 4 V N 3.059 123.002 119.914 0.048 0.000 2.709 4 V HA 0.624 4.744 4.120 0.000 0.000 0.308 4 V C -1.640 174.489 176.094 0.060 0.000 1.062 4 V CA -0.388 61.939 62.300 0.045 0.000 0.901 4 V CB 1.648 33.489 31.823 0.030 0.000 1.003 4 V HN 0.578 nan 8.190 nan 0.000 0.425 5 V N 6.203 126.154 119.914 0.061 0.000 4.275 5 V HA 0.599 4.719 4.120 0.000 0.000 0.316 5 V C 0.172 176.295 176.094 0.049 0.000 1.010 5 V CA 0.539 62.886 62.300 0.078 0.000 1.561 5 V CB 0.557 32.468 31.823 0.147 0.000 0.642 5 V HN 2.647 nan 8.190 nan 0.000 0.477 6 A N 2.388 125.237 122.820 0.049 0.000 2.914 6 A HA -0.097 4.223 4.320 0.000 0.000 0.280 6 A C 0.428 178.003 177.584 -0.015 0.000 1.447 6 A CA 1.167 53.251 52.037 0.078 0.000 0.759 6 A CB -2.512 16.563 19.000 0.125 0.000 1.034 6 A HN 2.242 nan 8.150 nan 0.000 0.529 7 V N -2.192 117.691 119.914 -0.052 0.000 3.133 7 V HA 0.767 4.887 4.120 0.000 0.000 0.305 7 V C 0.672 176.660 176.094 -0.176 0.000 1.084 7 V CA 0.075 62.309 62.300 -0.110 0.000 1.089 7 V CB 1.745 33.533 31.823 -0.059 0.000 1.073 7 V HN 1.823 nan 8.190 nan 0.000 0.477 8 V N 0.494 120.287 119.914 -0.202 0.000 2.818 8 V HA 0.448 4.568 4.120 0.000 0.000 0.256 8 V C -0.302 175.693 176.094 -0.165 0.000 0.925 8 V CA -0.749 61.412 62.300 -0.232 0.000 0.908 8 V CB 0.123 31.710 31.823 -0.392 0.000 1.052 8 V HN 1.259 nan 8.190 nan 0.000 0.498 9 K N 4.491 124.829 120.400 -0.103 0.000 2.180 9 K HA 0.828 5.148 4.320 0.000 0.000 0.251 9 K C -0.534 176.026 176.600 -0.066 0.000 1.014 9 K CA -0.383 55.865 56.287 -0.064 0.000 0.913 9 K CB 1.626 34.106 32.500 -0.033 0.000 1.008 9 K HN 1.205 nan 8.250 nan 0.000 0.490 10 L N -2.978 118.221 121.223 -0.040 0.000 2.940 10 L HA 0.147 4.487 4.340 0.000 0.000 0.247 10 L C -1.582 175.276 176.870 -0.021 0.000 0.970 10 L CA -0.934 53.882 54.840 -0.041 0.000 1.003 10 L CB 1.245 43.263 42.059 -0.068 0.000 1.552 10 L HN 0.856 nan 8.230 nan 0.000 0.432 11 Q N 2.297 122.082 119.800 -0.026 0.000 2.230 11 Q HA 0.859 5.199 4.340 0.000 0.000 0.248 11 Q C -1.303 174.669 176.000 -0.048 0.000 0.915 11 Q CA -0.770 55.022 55.803 -0.018 0.000 0.900 11 Q CB 2.379 31.105 28.738 -0.021 0.000 1.229 11 Q HN 0.733 nan 8.270 nan 0.000 0.439 12 L N 1.842 123.052 121.223 -0.022 0.000 2.424 12 L HA 0.566 4.906 4.340 0.000 0.000 0.258 12 L C -2.316 174.592 176.870 0.064 0.000 0.995 12 L CA -2.292 52.518 54.840 -0.049 0.000 0.821 12 L CB 2.649 44.528 42.059 -0.300 0.000 1.383 12 L HN 0.625 nan 8.230 nan 0.000 0.410 13 P HA 0.216 nan 4.420 nan 0.000 0.343 13 P C -0.096 177.261 177.300 0.094 0.000 1.358 13 P CA -0.117 62.998 63.100 0.026 0.000 0.802 13 P CB 0.575 32.269 31.700 -0.010 0.000 1.886 14 A N -0.310 122.532 122.820 0.036 0.000 2.847 14 A HA 0.242 4.562 4.320 0.000 0.000 0.194 14 A C 2.194 179.802 177.584 0.039 0.000 1.893 14 A CA 1.151 53.198 52.037 0.016 0.000 0.983 14 A CB -1.894 17.107 19.000 0.003 0.000 1.762 14 A HN 0.529 nan 8.150 nan 0.000 0.802 15 G N -0.937 107.866 108.800 0.004 0.000 2.443 15 G HA2 -0.067 3.893 3.960 0.000 0.000 0.219 15 G HA3 -0.067 3.893 3.960 0.000 0.000 0.219 15 G C 0.892 175.820 174.900 0.046 0.000 1.131 15 G CA 0.818 45.921 45.100 0.005 0.000 0.775 15 G HN 0.666 nan 8.290 nan 0.000 0.547 16 K N 1.057 121.478 120.400 0.034 0.000 2.453 16 K HA 0.380 4.700 4.320 0.000 0.000 0.280 16 K C -0.644 175.966 176.600 0.016 0.000 1.045 16 K CA 0.358 56.655 56.287 0.016 0.000 1.059 16 K CB -0.070 32.432 32.500 0.004 0.000 0.901 16 K HN 0.207 nan 8.250 nan 0.000 0.475 17 A N 3.255 126.060 122.820 -0.024 0.000 2.590 17 A HA 0.437 4.757 4.320 0.000 0.000 0.309 17 A C 0.042 177.559 177.584 -0.112 0.000 1.039 17 A CA 0.072 52.049 52.037 -0.100 0.000 0.824 17 A CB 1.290 20.191 19.000 -0.165 0.000 1.247 17 A HN 0.753 nan 8.150 nan 0.000 0.394 18 T N 0.270 114.753 114.554 -0.118 0.000 5.270 18 T HA -0.030 4.320 4.350 0.000 0.000 0.266 18 T C -2.469 172.196 174.700 -0.058 0.000 2.220 18 T CA 0.753 62.802 62.100 -0.085 0.000 3.806 18 T CB -1.601 67.231 68.868 -0.060 0.000 0.150 18 T HN 0.980 nan 8.240 nan 0.000 0.488 19 P HA 0.364 nan 4.420 nan 0.000 0.261 19 P C 1.049 178.325 177.300 -0.039 0.000 1.183 19 P CA 0.908 63.984 63.100 -0.039 0.000 0.761 19 P CB 0.634 32.313 31.700 -0.036 0.000 0.785 20 A N 6.216 129.019 122.820 -0.029 0.000 1.927 20 A HA -0.171 4.149 4.320 0.000 0.000 0.220 20 A C -0.379 177.188 177.584 -0.028 0.000 1.185 20 A CA 1.817 53.839 52.037 -0.026 0.000 0.639 20 A CB -2.272 16.718 19.000 -0.018 0.000 0.820 20 A HN 0.417 nan 8.150 nan 0.000 0.451 21 P HA -0.153 nan 4.420 nan 0.000 0.213 21 P C -1.265 176.014 177.300 -0.034 0.000 1.176 21 P CA 2.151 65.235 63.100 -0.026 0.000 0.919 21 P CB -0.911 30.775 31.700 -0.023 0.000 0.791 22 P HA -0.104 nan 4.420 nan 0.000 0.210 22 P C 1.427 178.691 177.300 -0.060 0.000 1.191 22 P CA 1.339 64.407 63.100 -0.054 0.000 0.917 22 P CB -0.601 31.059 31.700 -0.066 0.000 0.778 23 V N -3.644 116.229 119.914 -0.068 0.000 3.324 23 V HA 0.492 4.612 4.120 0.000 0.000 0.192 23 V C 1.814 177.881 176.094 -0.044 0.000 1.223 23 V CA 0.489 62.753 62.300 -0.060 0.000 1.400 23 V CB -1.624 30.164 31.823 -0.058 0.000 1.277 23 V HN 0.407 nan 8.190 nan 0.000 0.486 24 G N 1.083 109.862 108.800 -0.035 0.000 2.692 24 G HA2 -0.315 3.645 3.960 0.000 0.000 0.339 24 G HA3 -0.315 3.645 3.960 0.000 0.000 0.339 24 G C -0.774 174.111 174.900 -0.024 0.000 1.226 24 G CA 1.020 46.105 45.100 -0.025 0.000 0.979 24 G HN 0.583 nan 8.290 nan 0.000 0.549 25 P HA 0.070 nan 4.420 nan 0.000 0.222 25 P C 2.047 179.336 177.300 -0.019 0.000 1.142 25 P CA 2.467 65.561 63.100 -0.010 0.000 0.788 25 P CB -0.399 31.298 31.700 -0.006 0.000 0.767 26 A N -0.369 122.426 122.820 -0.042 0.000 2.042 26 A HA -0.181 4.139 4.320 0.000 0.000 0.222 26 A C 1.860 179.371 177.584 -0.121 0.000 1.167 26 A CA 2.159 54.152 52.037 -0.073 0.000 0.649 26 A CB -1.280 17.672 19.000 -0.080 0.000 0.809 26 A HN 0.415 nan 8.150 nan 0.000 0.457 27 L N -6.482 114.674 121.223 -0.112 0.000 3.467 27 L HA 0.460 4.800 4.340 0.000 0.000 0.315 27 L C 1.776 178.611 176.870 -0.058 0.000 1.184 27 L CA 0.628 55.374 54.840 -0.156 0.000 1.124 27 L CB -0.486 41.391 42.059 -0.303 0.000 1.585 27 L HN 0.060 nan 8.230 nan 0.000 0.617 28 G N 0.262 109.046 108.800 -0.027 0.000 2.484 28 G HA2 -0.110 3.850 3.960 0.000 0.000 0.218 28 G HA3 -0.110 3.850 3.960 0.000 0.000 0.218 28 G C 1.338 176.256 174.900 0.030 0.000 1.130 28 G CA 0.362 45.464 45.100 0.002 0.000 0.784 28 G HN 0.276 nan 8.290 nan 0.000 0.543 29 Q N 0.544 120.380 119.800 0.060 0.000 2.123 29 Q HA -0.047 4.293 4.340 0.000 0.000 0.199 29 Q C 1.057 177.101 176.000 0.074 0.000 0.966 29 Q CA 0.867 56.714 55.803 0.073 0.000 0.845 29 Q CB -0.329 28.473 28.738 0.107 0.000 0.907 29 Q HN 0.578 nan 8.270 nan 0.000 0.439 30 H N 0.245 119.288 119.070 -0.045 0.000 2.708 30 H HA 0.331 4.887 4.556 0.000 0.000 0.309 30 H C 0.082 175.389 175.328 -0.034 0.000 1.084 30 H CA 0.359 56.381 56.048 -0.043 0.000 1.165 30 H CB -0.606 29.118 29.762 -0.063 0.000 1.388 30 H HN 0.318 nan 8.280 nan 0.000 0.553 31 G N 0.634 109.468 108.800 0.056 0.000 2.402 31 G HA2 0.072 4.032 3.960 0.000 0.000 0.206 31 G HA3 0.072 4.032 3.960 0.000 0.000 0.206 31 G C -0.133 174.796 174.900 0.048 0.000 0.637 31 G CA 0.268 45.390 45.100 0.037 0.000 0.974 31 G HN 0.765 nan 8.290 nan 0.000 0.308 32 A N 2.920 125.766 122.820 0.043 0.000 2.493 32 A HA 0.822 5.142 4.320 0.000 0.000 0.300 32 A C -0.475 177.147 177.584 0.064 0.000 1.152 32 A CA -0.772 51.303 52.037 0.064 0.000 0.643 32 A CB 0.858 19.878 19.000 0.034 0.000 1.316 32 A HN 0.724 nan 8.150 nan 0.000 0.469 33 N N 1.126 119.892 118.700 0.110 0.000 2.425 33 N HA 0.338 5.078 4.740 0.000 0.000 0.268 33 N C 0.277 175.830 175.510 0.071 0.000 0.991 33 N CA -0.462 52.651 53.050 0.104 0.000 0.931 33 N CB 1.437 40.026 38.487 0.169 0.000 1.130 33 N HN 0.477 nan 8.380 nan 0.000 0.493 34 I N 1.446 122.046 120.570 0.050 0.000 3.428 34 I HA -0.061 4.109 4.170 0.000 0.000 0.286 34 I C 1.994 178.140 176.117 0.047 0.000 1.287 34 I CA 0.628 61.957 61.300 0.048 0.000 1.396 34 I CB -0.494 37.518 38.000 0.020 0.000 1.062 34 I HN 0.595 nan 8.210 nan 0.000 0.471 35 M N 0.934 120.569 119.600 0.059 0.000 2.142 35 M HA -0.119 4.361 4.480 0.000 0.000 0.256 35 M C 1.827 178.176 176.300 0.082 0.000 1.098 35 M CA 1.647 56.980 55.300 0.056 0.000 1.151 35 M CB -0.362 32.273 32.600 0.058 0.000 1.299 35 M HN 0.062 nan 8.290 nan 0.000 0.431 36 E N -0.655 119.629 120.200 0.140 0.000 2.533 36 E HA -0.182 4.168 4.350 0.000 0.000 0.203 36 E C 0.869 177.591 176.600 0.203 0.000 1.101 36 E CA 0.576 57.109 56.400 0.222 0.000 0.894 36 E CB -0.061 29.842 29.700 0.338 0.000 0.843 36 E HN 0.568 nan 8.360 nan 0.000 0.552 37 F N -1.649 118.199 119.950 -0.170 0.000 2.671 37 F HA 0.075 4.602 4.527 0.000 0.000 0.303 37 F C 1.478 177.148 175.800 -0.217 0.000 0.935 37 F CA 0.217 57.970 58.000 -0.412 0.000 1.136 37 F CB -0.336 38.297 39.000 -0.611 0.000 0.929 37 F HN -0.078 nan 8.300 nan 0.000 0.659 38 V N 1.298 121.095 119.914 -0.195 0.000 2.380 38 V HA -0.293 3.827 4.120 0.000 0.000 0.251 38 V C 1.928 177.944 176.094 -0.132 0.000 1.063 38 V CA 2.801 64.968 62.300 -0.221 0.000 1.055 38 V CB -0.291 31.475 31.823 -0.095 0.000 0.657 38 V HN 0.404 nan 8.190 nan 0.000 0.455 39 K N -0.105 120.254 120.400 -0.069 0.000 2.190 39 K HA 0.340 4.660 4.320 0.000 0.000 0.202 39 K C 2.288 178.888 176.600 0.001 0.000 1.045 39 K CA 0.957 57.232 56.287 -0.020 0.000 0.976 39 K CB -0.459 32.046 32.500 0.009 0.000 0.849 39 K HN 0.406 nan 8.250 nan 0.000 0.468 40 A N 1.113 123.945 122.820 0.019 0.000 2.032 40 A HA -0.208 4.112 4.320 0.000 0.000 0.221 40 A C 1.924 179.596 177.584 0.148 0.000 1.165 40 A CA 1.387 53.490 52.037 0.111 0.000 0.645 40 A CB -0.640 18.429 19.000 0.115 0.000 0.807 40 A HN 0.371 nan 8.150 nan 0.000 0.453 41 F N 1.066 120.867 119.950 -0.248 0.000 2.118 41 F HA 0.015 4.542 4.527 0.000 0.000 0.293 41 F C 1.322 177.065 175.800 -0.096 0.000 1.102 41 F CA 1.357 59.207 58.000 -0.249 0.000 1.247 41 F CB -0.235 38.298 39.000 -0.778 0.000 1.017 41 F HN 0.171 nan 8.300 nan 0.000 0.475 42 N N 1.000 119.607 118.700 -0.154 0.000 2.535 42 N HA 0.025 4.765 4.740 0.000 0.000 0.203 42 N C 1.105 176.536 175.510 -0.131 0.000 1.301 42 N CA 0.766 53.696 53.050 -0.200 0.000 0.859 42 N CB -0.089 38.358 38.487 -0.068 0.000 1.055 42 N HN 0.436 nan 8.380 nan 0.000 0.457 43 A N -0.643 122.120 122.820 -0.095 0.000 2.197 43 A HA 0.444 4.764 4.320 0.000 0.000 0.210 43 A C 1.796 179.348 177.584 -0.054 0.000 1.180 43 A CA 0.633 52.653 52.037 -0.027 0.000 0.846 43 A CB 0.427 19.462 19.000 0.059 0.000 0.884 43 A HN 0.255 nan 8.150 nan 0.000 0.487 44 A N -1.730 121.015 122.820 -0.125 0.000 2.312 44 A HA 0.265 4.585 4.320 0.000 0.000 0.215 44 A C 1.806 179.259 177.584 -0.219 0.000 1.256 44 A CA 1.228 53.186 52.037 -0.133 0.000 0.966 44 A CB -0.241 18.707 19.000 -0.087 0.000 1.053 44 A HN 0.223 nan 8.150 nan 0.000 0.510 45 T N 0.237 114.564 114.554 -0.378 0.000 2.896 45 T HA 0.106 4.456 4.350 0.000 0.000 0.263 45 T C 2.146 176.727 174.700 -0.199 0.000 1.050 45 T CA 1.278 63.147 62.100 -0.386 0.000 1.140 45 T CB -0.167 68.322 68.868 -0.632 0.000 0.877 45 T HN 0.484 nan 8.240 nan 0.000 0.457 46 A N 1.777 124.498 122.820 -0.165 0.000 2.066 46 A HA -0.047 4.273 4.320 0.000 0.000 0.218 46 A C 2.107 179.649 177.584 -0.068 0.000 1.157 46 A CA 1.617 53.598 52.037 -0.094 0.000 0.670 46 A CB -0.629 18.326 19.000 -0.074 0.000 0.804 46 A HN 0.494 nan 8.150 nan 0.000 0.453 47 N N 0.275 118.930 118.700 -0.075 0.000 2.220 47 N HA -0.106 4.634 4.740 0.000 0.000 0.182 47 N C 1.896 177.380 175.510 -0.043 0.000 1.023 47 N CA 2.058 55.078 53.050 -0.051 0.000 0.856 47 N CB -0.401 38.058 38.487 -0.047 0.000 0.997 47 N HN 0.569 nan 8.380 nan 0.000 0.429 48 M N -2.813 116.755 119.600 -0.054 0.000 2.193 48 M HA 0.355 4.835 4.480 0.000 0.000 0.265 48 M C 1.158 177.443 176.300 -0.024 0.000 1.071 48 M CA 1.482 56.761 55.300 -0.036 0.000 1.140 48 M CB 0.081 32.658 32.600 -0.038 0.000 1.369 48 M HN 0.089 nan 8.290 nan 0.000 0.423 49 G N 0.768 109.547 108.800 -0.034 0.000 2.725 49 G HA2 0.328 4.288 3.960 0.000 0.000 0.098 49 G HA3 0.328 4.288 3.960 0.000 0.000 0.098 49 G C -1.679 173.208 174.900 -0.020 0.000 1.188 49 G CA 0.126 45.218 45.100 -0.013 0.000 1.237 49 G HN 0.572 nan 8.290 nan 0.000 0.596 50 D N -1.230 119.171 120.400 0.001 0.000 4.239 50 D HA 0.574 5.214 4.640 0.000 0.000 0.242 50 D C 0.240 176.552 176.300 0.019 0.000 1.453 50 D CA 0.749 54.749 54.000 -0.000 0.000 0.841 50 D CB 0.197 41.001 40.800 0.007 0.000 1.362 50 D HN 0.738 nan 8.370 nan 0.000 0.855 51 A N 0.329 123.149 122.820 0.001 0.000 2.523 51 A HA 0.806 5.126 4.320 0.000 0.000 0.212 51 A C -0.477 176.968 177.584 -0.231 0.000 2.213 51 A CA -0.199 51.793 52.037 -0.075 0.000 1.683 51 A CB 0.422 19.471 19.000 0.082 0.000 1.169 51 A HN 0.480 nan 8.150 nan 0.000 0.397 52 I N 0.782 121.192 120.570 -0.268 0.000 2.588 52 I HA 0.402 4.572 4.170 0.000 0.000 0.278 52 I C -1.028 175.051 176.117 -0.063 0.000 1.144 52 I CA -0.674 60.502 61.300 -0.207 0.000 1.074 52 I CB 1.629 39.390 38.000 -0.398 0.000 1.235 52 I HN 0.444 nan 8.210 nan 0.000 0.472 53 V N 6.774 126.718 119.914 0.049 0.000 2.334 53 V HA 0.681 4.801 4.120 0.000 0.000 0.267 53 V C -2.315 173.856 176.094 0.128 0.000 1.040 53 V CA -1.748 60.611 62.300 0.098 0.000 0.866 53 V CB 0.540 32.441 31.823 0.130 0.000 1.019 53 V HN 0.626 nan 8.190 nan 0.000 0.468 54 P HA 0.078 nan 4.420 nan 0.000 0.263 54 P C -0.341 177.021 177.300 0.103 0.000 1.276 54 P CA 0.493 63.635 63.100 0.069 0.000 0.986 54 P CB 1.284 33.011 31.700 0.044 0.000 1.105 55 V N 5.102 125.099 119.914 0.137 0.000 2.311 55 V HA 0.219 4.339 4.120 0.000 0.000 0.275 55 V C 0.195 176.356 176.094 0.112 0.000 1.022 55 V CA -0.782 61.631 62.300 0.189 0.000 0.830 55 V CB 0.783 32.831 31.823 0.375 0.000 1.012 55 V HN 0.506 nan 8.190 nan 0.000 0.452 56 E N 6.733 126.979 120.200 0.077 0.000 2.130 56 E HA 0.520 4.870 4.350 0.000 0.000 0.284 56 E C -1.146 175.464 176.600 0.017 0.000 1.018 56 E CA -0.742 55.669 56.400 0.019 0.000 0.817 56 E CB 1.487 31.192 29.700 0.009 0.000 1.078 56 E HN 0.548 nan 8.360 nan 0.000 0.396 57 I N 3.186 123.715 120.570 -0.068 0.000 2.359 57 I HA 0.191 4.361 4.170 0.000 0.000 0.294 57 I C 0.295 176.334 176.117 -0.130 0.000 0.987 57 I CA -0.297 60.940 61.300 -0.105 0.000 1.225 57 I CB 1.894 39.675 38.000 -0.365 0.000 1.366 57 I HN 0.528 nan 8.210 nan 0.000 0.466 58 T N 6.227 120.729 114.554 -0.088 0.000 2.927 58 T HA 0.751 5.101 4.350 0.000 0.000 0.281 58 T C -0.041 174.431 174.700 -0.379 0.000 0.998 58 T CA -0.334 61.653 62.100 -0.189 0.000 1.019 58 T CB 0.965 69.758 68.868 -0.125 0.000 1.061 58 T HN 0.282 nan 8.240 nan 0.000 0.518 59 I N 0.836 121.105 120.570 -0.502 0.000 2.769 59 I HA 0.528 4.698 4.170 0.000 0.000 0.298 59 I C -1.332 174.401 176.117 -0.639 0.000 1.128 59 I CA -1.058 59.919 61.300 -0.539 0.000 1.031 59 I CB 1.999 39.895 38.000 -0.174 0.000 1.235 59 I HN 0.567 nan 8.210 nan 0.000 0.423 60 Y N 1.270 121.598 120.300 0.047 0.000 2.773 60 Y HA 0.612 5.162 4.550 0.000 0.000 0.323 60 Y C 1.074 176.986 175.900 0.021 0.000 1.183 60 Y CA -0.970 57.145 58.100 0.024 0.000 1.144 60 Y CB 0.796 39.258 38.460 0.002 0.000 1.340 60 Y HN 0.530 nan 8.280 nan 0.000 0.531 61 A N -0.394 122.537 122.820 0.185 0.000 1.972 61 A HA -0.105 4.215 4.320 0.000 0.000 0.219 61 A C 0.894 178.525 177.584 0.079 0.000 1.169 61 A CA 1.711 53.805 52.037 0.095 0.000 0.635 61 A CB -0.736 18.304 19.000 0.067 0.000 0.810 61 A HN 0.761 nan 8.150 nan 0.000 0.446 62 D N 0.504 120.962 120.400 0.097 0.000 2.494 62 D HA 0.115 4.755 4.640 0.000 0.000 0.249 62 D C 0.314 176.645 176.300 0.052 0.000 1.223 62 D CA 0.570 54.605 54.000 0.058 0.000 0.865 62 D CB -0.325 40.499 40.800 0.040 0.000 0.974 62 D HN 0.537 nan 8.370 nan 0.000 0.491 63 R N -1.058 119.479 120.500 0.061 0.000 3.569 63 R HA -0.236 4.104 4.340 0.000 0.000 0.260 63 R C 0.122 176.453 176.300 0.052 0.000 1.078 63 R CA 0.658 56.795 56.100 0.062 0.000 0.716 63 R CB -3.068 27.269 30.300 0.061 0.000 1.088 63 R HN 0.129 nan 8.270 nan 0.000 0.473 64 S N -0.593 115.123 115.700 0.027 0.000 2.652 64 S HA 0.831 5.301 4.470 0.000 0.000 0.267 64 S C -0.035 174.483 174.600 -0.137 0.000 1.201 64 S CA -0.031 58.097 58.200 -0.119 0.000 0.996 64 S CB 0.398 63.714 63.200 0.194 0.000 1.054 64 S HN 0.747 nan 8.310 nan 0.000 0.561 65 F N -1.899 118.102 119.950 0.085 0.000 2.900 65 F HA 0.526 5.053 4.527 0.000 0.000 0.321 65 F C -0.618 175.296 175.800 0.189 0.000 1.160 65 F CA -0.741 57.224 58.000 -0.060 0.000 0.890 65 F CB 1.361 40.280 39.000 -0.135 0.000 1.334 65 F HN 0.396 nan 8.300 nan 0.000 0.459 66 T N 2.114 116.963 114.554 0.492 0.000 3.583 66 T HA 0.376 4.726 4.350 0.000 0.000 0.266 66 T C -1.158 173.740 174.700 0.331 0.000 1.296 66 T CA -0.436 61.905 62.100 0.401 0.000 1.668 66 T CB -0.924 68.098 68.868 0.256 0.000 0.832 66 T HN 0.786 nan 8.240 nan 0.000 0.649 67 F N 2.343 122.406 119.950 0.189 0.000 2.552 67 F HA 0.524 5.051 4.527 0.000 0.000 0.342 67 F C -0.220 175.668 175.800 0.146 0.000 1.257 67 F CA -1.416 56.647 58.000 0.105 0.000 1.058 67 F CB -1.136 37.949 39.000 0.141 0.000 1.288 67 F HN -0.012 nan 8.300 nan 0.000 0.627 68 V N 3.869 123.836 119.914 0.088 0.000 2.455 68 V HA 0.199 4.319 4.120 0.000 0.000 0.273 68 V C 0.587 176.724 176.094 0.071 0.000 1.045 68 V CA -0.319 61.992 62.300 0.018 0.000 0.976 68 V CB 0.772 32.611 31.823 0.027 0.000 0.993 68 V HN 0.840 nan 8.190 nan 0.000 0.475 69 T N 6.121 120.701 114.554 0.044 0.000 2.907 69 T HA 0.556 4.906 4.350 0.000 0.000 0.284 69 T C -0.111 174.619 174.700 0.049 0.000 1.004 69 T CA -0.656 61.493 62.100 0.083 0.000 1.063 69 T CB 1.479 70.388 68.868 0.068 0.000 0.992 69 T HN 0.644 nan 8.240 nan 0.000 0.483 70 K N 0.460 120.896 120.400 0.059 0.000 2.283 70 K HA 0.550 4.870 4.320 0.000 0.000 0.257 70 K C -0.184 176.442 176.600 0.043 0.000 1.066 70 K CA -0.993 55.319 56.287 0.042 0.000 0.891 70 K CB 1.425 33.948 32.500 0.039 0.000 1.438 70 K HN 0.730 nan 8.250 nan 0.000 0.464 71 T N 0.560 115.137 114.554 0.039 0.000 2.919 71 T HA 0.220 4.570 4.350 0.000 0.000 0.302 71 T C -2.244 172.490 174.700 0.056 0.000 1.031 71 T CA -1.436 60.691 62.100 0.046 0.000 1.127 71 T CB 0.542 69.435 68.868 0.042 0.000 0.952 71 T HN 0.250 nan 8.240 nan 0.000 0.540 72 P HA 0.139 nan 4.420 nan 0.000 0.266 72 P C -2.590 174.765 177.300 0.092 0.000 1.193 72 P CA -1.170 61.976 63.100 0.077 0.000 0.770 72 P CB -0.878 30.905 31.700 0.138 0.000 0.836 73 P HA -0.117 nan 4.420 nan 0.000 0.261 73 P C 0.921 178.281 177.300 0.101 0.000 1.165 73 P CA 0.730 63.874 63.100 0.073 0.000 0.759 73 P CB -0.042 31.694 31.700 0.060 0.000 0.772 74 A N 3.168 126.029 122.820 0.068 0.000 2.234 74 A HA -0.174 4.146 4.320 0.000 0.000 0.216 74 A C 2.212 179.834 177.584 0.064 0.000 1.167 74 A CA 1.882 53.954 52.037 0.058 0.000 0.698 74 A CB -1.049 17.971 19.000 0.033 0.000 0.779 74 A HN 0.519 nan 8.150 nan 0.000 0.475 75 S N -2.533 113.218 115.700 0.084 0.000 2.527 75 S HA -0.009 4.461 4.470 0.000 0.000 0.222 75 S C 1.555 176.236 174.600 0.134 0.000 0.985 75 S CA 0.744 58.995 58.200 0.085 0.000 0.921 75 S CB -0.373 62.872 63.200 0.076 0.000 0.772 75 S HN 0.692 nan 8.310 nan 0.000 0.529 76 Y N 2.070 122.378 120.300 0.013 0.000 2.230 76 Y HA 0.273 4.823 4.550 0.000 0.000 0.294 76 Y C 1.665 177.572 175.900 0.011 0.000 1.120 76 Y CA 1.056 59.164 58.100 0.013 0.000 1.129 76 Y CB -0.546 37.924 38.460 0.016 0.000 1.040 76 Y HN 0.184 nan 8.280 nan 0.000 0.519 77 L N 0.183 121.388 121.223 -0.030 0.000 2.187 77 L HA -0.218 4.122 4.340 0.000 0.000 0.213 77 L C 2.461 179.264 176.870 -0.112 0.000 1.100 77 L CA 1.717 56.484 54.840 -0.121 0.000 0.765 77 L CB -0.666 41.388 42.059 -0.008 0.000 0.904 77 L HN 0.332 nan 8.230 nan 0.000 0.437 78 I N -0.640 119.896 120.570 -0.056 0.000 2.584 78 I HA -0.174 3.996 4.170 0.000 0.000 0.255 78 I C 2.774 178.858 176.117 -0.056 0.000 1.145 78 I CA 0.726 62.003 61.300 -0.039 0.000 1.462 78 I CB 0.022 38.018 38.000 -0.006 0.000 1.102 78 I HN 0.205 nan 8.210 nan 0.000 0.433 79 R N 1.516 121.972 120.500 -0.074 0.000 2.089 79 R HA -0.189 4.151 4.340 0.000 0.000 0.222 79 R C 2.208 178.444 176.300 -0.107 0.000 1.151 79 R CA 2.113 58.172 56.100 -0.067 0.000 0.908 79 R CB -0.656 29.623 30.300 -0.034 0.000 0.813 79 R HN 0.340 nan 8.270 nan 0.000 0.440 80 K N 0.801 121.082 120.400 -0.199 0.000 2.293 80 K HA -0.127 4.193 4.320 0.000 0.000 0.204 80 K C 1.840 178.366 176.600 -0.122 0.000 1.045 80 K CA 1.751 57.930 56.287 -0.180 0.000 0.933 80 K CB -0.343 31.979 32.500 -0.296 0.000 0.736 80 K HN 0.180 nan 8.250 nan 0.000 0.463 81 A N 0.801 123.551 122.820 -0.116 0.000 2.178 81 A HA 0.097 4.417 4.320 0.000 0.000 0.218 81 A C 2.080 179.638 177.584 -0.044 0.000 1.157 81 A CA 1.423 53.418 52.037 -0.071 0.000 0.689 81 A CB -0.356 18.610 19.000 -0.056 0.000 0.787 81 A HN 0.548 nan 8.150 nan 0.000 0.465 82 A N -2.606 120.187 122.820 -0.044 0.000 2.653 82 A HA 0.490 4.810 4.320 0.000 0.000 0.248 82 A C 1.250 178.817 177.584 -0.029 0.000 1.211 82 A CA 0.862 52.882 52.037 -0.028 0.000 0.991 82 A CB -0.403 18.585 19.000 -0.019 0.000 1.252 82 A HN 1.898 nan 8.150 nan 0.000 0.593 83 G N 0.413 109.190 108.800 -0.038 0.000 2.417 83 G HA2 -0.143 3.817 3.960 0.000 0.000 0.291 83 G HA3 -0.143 3.817 3.960 0.000 0.000 0.291 83 G C -0.436 174.450 174.900 -0.023 0.000 1.094 83 G CA 0.382 45.464 45.100 -0.031 0.000 1.146 83 G HN 0.689 nan 8.290 nan 0.000 0.519 84 L N -0.151 121.058 121.223 -0.024 0.000 2.376 84 L HA 0.429 4.769 4.340 0.000 0.000 0.275 84 L C 1.299 178.170 176.870 0.002 0.000 0.987 84 L CA -1.063 53.768 54.840 -0.015 0.000 0.828 84 L CB 1.536 43.585 42.059 -0.018 0.000 1.249 84 L HN 0.367 nan 8.230 nan 0.000 0.409 85 E N 2.055 122.259 120.200 0.007 0.000 2.001 85 E HA -0.093 4.257 4.350 0.000 0.000 0.195 85 E C 0.399 177.021 176.600 0.037 0.000 1.002 85 E CA 1.127 57.543 56.400 0.026 0.000 0.819 85 E CB 0.221 29.934 29.700 0.021 0.000 0.769 85 E HN 0.443 nan 8.360 nan 0.000 0.454 86 K N -0.050 120.365 120.400 0.024 0.000 2.761 86 K HA 0.236 4.556 4.320 0.000 0.000 0.286 86 K C 1.315 177.931 176.600 0.025 0.000 1.019 86 K CA 0.151 56.461 56.287 0.038 0.000 1.070 86 K CB -0.297 32.231 32.500 0.047 0.000 1.387 86 K HN 0.167 nan 8.250 nan 0.000 0.509 87 G N -0.583 108.240 108.800 0.039 0.000 2.655 87 G HA2 0.268 4.228 3.960 0.000 0.000 0.217 87 G HA3 0.268 4.228 3.960 0.000 0.000 0.217 87 G C 0.573 175.464 174.900 -0.016 0.000 1.279 87 G CA 1.180 46.298 45.100 0.030 0.000 0.870 87 G HN 0.613 nan 8.290 nan 0.000 0.560 88 A N -3.057 119.747 122.820 -0.027 0.000 2.399 88 A HA 0.304 4.624 4.320 0.000 0.000 0.218 88 A C 0.640 178.189 177.584 -0.058 0.000 2.864 88 A CA 1.128 53.094 52.037 -0.119 0.000 1.547 88 A CB -0.830 18.144 19.000 -0.044 0.000 0.283 88 A HN 0.681 nan 8.150 nan 0.000 0.542 89 H N 0.363 119.440 119.070 0.011 0.000 2.951 89 H HA -0.219 4.337 4.556 0.000 0.000 0.089 89 H C 0.360 175.693 175.328 0.009 0.000 0.614 89 H CA 1.635 57.688 56.048 0.009 0.000 1.649 89 H CB -1.302 28.465 29.762 0.008 0.000 1.877 89 H HN 0.614 nan 8.280 nan 0.000 0.918 90 K N 2.745 123.246 120.400 0.168 0.000 2.354 90 K HA 0.462 4.782 4.320 0.000 0.000 0.257 90 K C -2.963 173.667 176.600 0.051 0.000 1.062 90 K CA -1.503 54.834 56.287 0.084 0.000 0.971 90 K CB 2.136 34.678 32.500 0.071 0.000 1.305 90 K HN 0.032 nan 8.250 nan 0.000 0.449 91 P HA 0.081 nan 4.420 nan 0.000 0.317 91 P C 0.759 178.072 177.300 0.022 0.000 1.316 91 P CA 0.167 63.282 63.100 0.026 0.000 0.744 91 P CB 0.168 31.883 31.700 0.025 0.000 1.521 92 G N -1.178 107.632 108.800 0.018 0.000 2.205 92 G HA2 -0.310 3.650 3.960 0.000 0.000 0.269 92 G HA3 -0.310 3.650 3.960 0.000 0.000 0.269 92 G C 1.153 176.063 174.900 0.016 0.000 0.977 92 G CA 0.963 46.073 45.100 0.017 0.000 0.652 92 G HN 0.637 nan 8.290 nan 0.000 0.539 93 R N 0.071 120.580 120.500 0.015 0.000 2.880 93 R HA 0.103 4.443 4.340 0.000 0.000 0.156 93 R C -0.133 176.173 176.300 0.010 0.000 0.884 93 R CA 0.808 56.916 56.100 0.013 0.000 1.623 93 R CB 0.039 30.348 30.300 0.014 0.000 1.687 93 R HN 0.421 nan 8.270 nan 0.000 0.538 94 E N 2.253 122.458 120.200 0.007 0.000 2.081 94 E HA 0.201 4.551 4.350 0.000 0.000 0.276 94 E C -1.085 175.512 176.600 -0.005 0.000 0.950 94 E CA -0.369 56.031 56.400 -0.000 0.000 0.776 94 E CB 0.913 30.610 29.700 -0.005 0.000 1.094 94 E HN -0.099 nan 8.360 nan 0.000 0.402 95 K N 3.996 124.394 120.400 -0.003 0.000 2.265 95 K HA 0.118 4.438 4.320 0.000 0.000 0.242 95 K C 0.984 177.578 176.600 -0.011 0.000 1.137 95 K CA -0.167 56.118 56.287 -0.003 0.000 1.082 95 K CB 0.623 33.126 32.500 0.005 0.000 1.731 95 K HN 0.292 nan 8.250 nan 0.000 0.392 96 V N 0.216 120.117 119.914 -0.023 0.000 2.277 96 V HA -0.277 3.843 4.120 0.000 0.000 0.255 96 V C 1.265 177.346 176.094 -0.022 0.000 1.074 96 V CA 2.096 64.377 62.300 -0.031 0.000 1.058 96 V CB -0.717 31.077 31.823 -0.049 0.000 0.656 96 V HN 0.778 nan 8.190 nan 0.000 0.449 97 G N -1.052 107.738 108.800 -0.016 0.000 2.725 97 G HA2 0.735 4.695 3.960 0.000 0.000 0.288 97 G HA3 0.735 4.695 3.960 0.000 0.000 0.288 97 G C -1.091 173.808 174.900 -0.003 0.000 1.399 97 G CA -0.743 44.350 45.100 -0.011 0.000 0.859 97 G HN 0.530 nan 8.290 nan 0.000 0.479 98 R N -1.415 119.086 120.500 0.001 0.000 2.799 98 R HA 0.805 5.145 4.340 0.000 0.000 0.270 98 R C -1.552 174.757 176.300 0.016 0.000 1.010 98 R CA -0.880 55.227 56.100 0.012 0.000 0.916 98 R CB 1.676 31.986 30.300 0.017 0.000 1.228 98 R HN 0.376 nan 8.270 nan 0.000 0.469 99 I N 0.992 121.581 120.570 0.033 0.000 2.934 99 I HA 0.366 4.536 4.170 0.000 0.000 0.306 99 I C 0.203 176.367 176.117 0.079 0.000 1.110 99 I CA -0.727 60.597 61.300 0.041 0.000 1.019 99 I CB 2.185 40.204 38.000 0.032 0.000 1.227 99 I HN 0.948 nan 8.210 nan 0.000 0.434 100 T N -1.450 113.154 114.554 0.084 0.000 2.934 100 T HA 0.243 4.593 4.350 0.000 0.000 0.283 100 T C 0.700 175.539 174.700 0.232 0.000 1.005 100 T CA -0.392 61.788 62.100 0.134 0.000 1.041 100 T CB 1.055 69.969 68.868 0.076 0.000 1.042 100 T HN 0.488 nan 8.240 nan 0.000 0.505 101 W N 1.293 122.589 121.300 -0.007 0.000 2.361 101 W HA -0.071 4.589 4.660 0.000 0.000 0.270 101 W C 2.251 178.767 176.519 -0.005 0.000 1.210 101 W CA 1.209 58.551 57.345 -0.005 0.000 1.174 101 W CB -0.324 29.134 29.460 -0.004 0.000 1.131 101 W HN 0.970 nan 8.180 nan 0.000 0.575 102 E N -1.038 119.285 120.200 0.206 0.000 2.132 102 E HA -0.116 4.234 4.350 0.000 0.000 0.193 102 E C 1.717 178.357 176.600 0.068 0.000 0.951 102 E CA 0.467 56.935 56.400 0.114 0.000 0.843 102 E CB -0.981 28.771 29.700 0.087 0.000 0.807 102 E HN 0.249 nan 8.360 nan 0.000 0.467 103 Q N 1.020 120.857 119.800 0.062 0.000 2.197 103 Q HA -0.129 4.211 4.340 0.000 0.000 0.207 103 Q C 2.349 178.363 176.000 0.024 0.000 0.984 103 Q CA 1.802 57.625 55.803 0.033 0.000 0.869 103 Q CB -0.178 28.576 28.738 0.028 0.000 0.906 103 Q HN 0.249 nan 8.270 nan 0.000 0.426 104 V N 0.378 120.312 119.914 0.034 0.000 2.379 104 V HA -0.178 3.942 4.120 0.000 0.000 0.245 104 V C 1.922 178.015 176.094 -0.001 0.000 1.044 104 V CA 1.215 63.520 62.300 0.009 0.000 1.036 104 V CB -0.208 31.613 31.823 -0.003 0.000 0.664 104 V HN 0.427 nan 8.190 nan 0.000 0.453 105 L N 0.163 121.391 121.223 0.008 0.000 2.046 105 L HA -0.199 4.141 4.340 0.000 0.000 0.208 105 L C 2.568 179.440 176.870 0.004 0.000 1.077 105 L CA 2.313 57.154 54.840 0.002 0.000 0.747 105 L CB -0.376 41.694 42.059 0.017 0.000 0.896 105 L HN 0.498 nan 8.230 nan 0.000 0.432 106 E N 0.363 120.570 120.200 0.010 0.000 2.013 106 E HA -0.314 4.036 4.350 0.000 0.000 0.202 106 E C 2.148 178.750 176.600 0.003 0.000 1.018 106 E CA 2.056 58.461 56.400 0.007 0.000 0.834 106 E CB -0.465 29.239 29.700 0.006 0.000 0.770 106 E HN 0.526 nan 8.360 nan 0.000 0.459 107 I N 1.536 122.106 120.570 0.000 0.000 2.145 107 I HA -0.356 3.814 4.170 0.000 0.000 0.244 107 I C 2.681 178.800 176.117 0.003 0.000 1.075 107 I CA 1.183 62.484 61.300 0.001 0.000 1.332 107 I CB -0.596 37.403 38.000 -0.002 0.000 1.033 107 I HN 0.150 nan 8.210 nan 0.000 0.410 108 A N 1.090 123.909 122.820 -0.003 0.000 1.958 108 A HA -0.290 4.030 4.320 0.000 0.000 0.221 108 A C 2.278 179.861 177.584 -0.002 0.000 1.178 108 A CA 2.208 54.242 52.037 -0.006 0.000 0.642 108 A CB -0.584 18.407 19.000 -0.015 0.000 0.816 108 A HN 0.459 nan 8.150 nan 0.000 0.453 109 K N -0.854 119.546 120.400 0.001 0.000 2.097 109 K HA -0.178 4.142 4.320 0.000 0.000 0.205 109 K C 2.283 178.887 176.600 0.006 0.000 1.050 109 K CA 1.437 57.725 56.287 0.003 0.000 0.938 109 K CB -0.170 32.332 32.500 0.004 0.000 0.718 109 K HN 0.709 nan 8.250 nan 0.000 0.442 110 Q N 1.302 121.108 119.800 0.009 0.000 2.297 110 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 110 Q C 1.027 177.037 176.000 0.017 0.000 0.962 110 Q CA 1.257 57.068 55.803 0.014 0.000 0.879 110 Q CB 0.342 29.091 28.738 0.018 0.000 0.947 110 Q HN 0.179 nan 8.270 nan 0.000 0.462 111 K N -0.310 120.099 120.400 0.015 0.000 2.402 111 K HA 0.126 4.446 4.320 0.000 0.000 0.204 111 K C 1.696 178.302 176.600 0.010 0.000 1.056 111 K CA 0.139 56.435 56.287 0.016 0.000 1.069 111 K CB 0.378 32.889 32.500 0.019 0.000 0.888 111 K HN 0.315 nan 8.250 nan 0.000 0.546 112 M N 0.873 120.477 119.600 0.006 0.000 2.446 112 M HA -0.002 4.478 4.480 0.000 0.000 0.263 112 M C -1.117 175.185 176.300 0.004 0.000 1.066 112 M CA 1.170 56.471 55.300 0.002 0.000 1.087 112 M CB -1.188 31.412 32.600 -0.000 0.000 1.406 112 M HN -0.202 nan 8.290 nan 0.000 0.459 113 P HA 0.045 nan 4.420 nan 0.000 0.245 113 P C 0.213 177.517 177.300 0.007 0.000 1.206 113 P CA 0.912 64.016 63.100 0.005 0.000 0.781 113 P CB 0.116 31.820 31.700 0.006 0.000 0.994 114 D N -0.616 119.789 120.400 0.009 0.000 2.394 114 D HA 0.099 4.739 4.640 0.000 0.000 0.226 114 D C 1.820 178.125 176.300 0.009 0.000 0.990 114 D CA 0.281 54.288 54.000 0.011 0.000 0.902 114 D CB 0.203 41.013 40.800 0.016 0.000 1.038 114 D HN 0.124 nan 8.370 nan 0.000 0.499 115 L N 0.323 121.549 121.223 0.006 0.000 2.258 115 L HA -0.003 4.337 4.340 0.000 0.000 0.187 115 L C 1.253 178.125 176.870 0.002 0.000 1.058 115 L CA 0.624 55.466 54.840 0.003 0.000 2.348 115 L CB -0.222 41.837 42.059 -0.000 0.000 2.204 115 L HN 0.014 nan 8.230 nan 0.000 0.828 116 N N -0.811 117.889 118.700 -0.001 0.000 2.706 116 N HA -0.033 4.707 4.740 0.000 0.000 0.219 116 N C -1.114 174.393 175.510 -0.004 0.000 1.336 116 N CA 0.417 53.467 53.050 -0.001 0.000 1.663 116 N CB 0.310 38.797 38.487 -0.000 0.000 1.373 116 N HN 0.675 nan 8.380 nan 0.000 0.619 117 T N -1.591 112.960 114.554 -0.005 0.000 3.160 117 T HA 0.169 4.519 4.350 0.000 0.000 0.344 117 T C 1.438 176.134 174.700 -0.008 0.000 0.981 117 T CA 0.173 62.268 62.100 -0.008 0.000 1.170 117 T CB 0.514 69.375 68.868 -0.012 0.000 1.016 117 T HN 0.104 nan 8.240 nan 0.000 0.492 118 T N 0.188 114.738 114.554 -0.006 0.000 2.624 118 T HA -0.168 4.182 4.350 0.000 0.000 0.268 118 T C 0.650 175.346 174.700 -0.008 0.000 1.041 118 T CA 1.168 63.265 62.100 -0.006 0.000 1.159 118 T CB -0.924 67.942 68.868 -0.004 0.000 0.863 118 T HN 0.634 nan 8.240 nan 0.000 0.434 119 D N 1.010 121.404 120.400 -0.010 0.000 2.601 119 D HA -0.002 4.638 4.640 0.000 0.000 0.229 119 D C 0.957 177.247 176.300 -0.017 0.000 1.140 119 D CA 0.250 54.242 54.000 -0.013 0.000 0.862 119 D CB 0.671 41.461 40.800 -0.016 0.000 1.192 119 D HN 0.254 nan 8.370 nan 0.000 0.480 120 L N 1.602 122.815 121.223 -0.017 0.000 2.567 120 L HA -0.085 4.255 4.340 0.000 0.000 0.225 120 L C 1.453 178.301 176.870 -0.036 0.000 1.119 120 L CA 0.400 55.227 54.840 -0.021 0.000 0.871 120 L CB 0.238 42.289 42.059 -0.012 0.000 1.036 120 L HN 0.256 nan 8.230 nan 0.000 0.459 121 E N -0.349 119.825 120.200 -0.043 0.000 2.127 121 E HA 0.032 4.382 4.350 0.000 0.000 0.191 121 E C 2.104 178.661 176.600 -0.072 0.000 0.964 121 E CA 0.871 57.230 56.400 -0.069 0.000 0.832 121 E CB -0.455 29.206 29.700 -0.065 0.000 0.790 121 E HN 0.270 nan 8.360 nan 0.000 0.465 122 A N 1.816 124.606 122.820 -0.050 0.000 1.865 122 A HA -0.100 4.220 4.320 0.000 0.000 0.217 122 A C 2.451 180.008 177.584 -0.045 0.000 1.191 122 A CA 2.449 54.459 52.037 -0.045 0.000 0.623 122 A CB -1.157 17.825 19.000 -0.030 0.000 0.826 122 A HN 0.305 nan 8.150 nan 0.000 0.444 123 A N -0.227 122.571 122.820 -0.037 0.000 1.858 123 A HA 0.143 4.463 4.320 0.000 0.000 0.216 123 A C 2.554 180.112 177.584 -0.044 0.000 1.190 123 A CA 2.367 54.385 52.037 -0.032 0.000 0.617 123 A CB -1.250 17.737 19.000 -0.022 0.000 0.827 123 A HN 1.245 nan 8.150 nan 0.000 0.443 124 A N -0.249 122.537 122.820 -0.057 0.000 1.986 124 A HA -0.241 4.079 4.320 0.000 0.000 0.220 124 A C 2.217 179.742 177.584 -0.098 0.000 1.171 124 A CA 1.814 53.805 52.037 -0.076 0.000 0.640 124 A CB -0.516 18.425 19.000 -0.099 0.000 0.811 124 A HN 0.607 nan 8.150 nan 0.000 0.451 125 R N -0.330 120.110 120.500 -0.101 0.000 2.070 125 R HA -0.126 4.214 4.340 0.000 0.000 0.232 125 R C 2.148 178.406 176.300 -0.070 0.000 1.138 125 R CA 1.743 57.780 56.100 -0.104 0.000 0.936 125 R CB -0.620 29.625 30.300 -0.092 0.000 0.839 125 R HN 0.791 nan 8.270 nan 0.000 0.429 126 M N 0.323 119.894 119.600 -0.049 0.000 2.818 126 M HA 0.026 4.506 4.480 0.000 0.000 0.226 126 M C 0.462 176.746 176.300 -0.026 0.000 1.050 126 M CA 1.141 56.422 55.300 -0.032 0.000 1.059 126 M CB 0.090 32.677 32.600 -0.022 0.000 1.634 126 M HN 0.088 nan 8.290 nan 0.000 0.545 127 I N 0.251 120.799 120.570 -0.036 0.000 3.873 127 I HA 0.179 4.349 4.170 0.000 0.000 0.284 127 I C 2.550 178.649 176.117 -0.031 0.000 1.186 127 I CA 0.919 62.203 61.300 -0.026 0.000 1.362 127 I CB -1.242 36.741 38.000 -0.028 0.000 1.432 127 I HN 0.346 nan 8.210 nan 0.000 0.454 128 A N 1.354 124.141 122.820 -0.056 0.000 2.024 128 A HA -0.068 4.252 4.320 0.000 0.000 0.220 128 A C 2.268 179.832 177.584 -0.034 0.000 1.164 128 A CA 2.002 54.005 52.037 -0.058 0.000 0.643 128 A CB -1.148 17.779 19.000 -0.121 0.000 0.806 128 A HN 0.452 nan 8.150 nan 0.000 0.451 129 G N -1.272 107.508 108.800 -0.033 0.000 2.430 129 G HA2 -0.018 3.942 3.960 0.000 0.000 0.216 129 G HA3 -0.018 3.942 3.960 0.000 0.000 0.216 129 G C 1.597 176.494 174.900 -0.007 0.000 1.146 129 G CA 0.936 46.025 45.100 -0.019 0.000 0.793 129 G HN 0.468 nan 8.290 nan 0.000 0.537 130 S N 0.924 116.621 115.700 -0.006 0.000 2.493 130 S HA 0.037 4.507 4.470 0.000 0.000 0.243 130 S C 2.502 177.107 174.600 0.008 0.000 0.991 130 S CA 0.881 59.083 58.200 0.004 0.000 0.957 130 S CB -0.103 63.100 63.200 0.006 0.000 0.756 130 S HN 0.586 nan 8.310 nan 0.000 0.521 131 A N 2.240 125.063 122.820 0.005 0.000 1.855 131 A HA 0.031 4.351 4.320 0.000 0.000 0.213 131 A C 2.005 179.597 177.584 0.012 0.000 1.195 131 A CA 0.575 52.619 52.037 0.010 0.000 0.610 131 A CB -0.296 18.712 19.000 0.014 0.000 0.837 131 A HN 0.255 nan 8.150 nan 0.000 0.444 132 R N 0.937 121.444 120.500 0.011 0.000 2.341 132 R HA -0.007 4.333 4.340 0.000 0.000 0.213 132 R C 1.432 177.740 176.300 0.014 0.000 1.082 132 R CA 1.056 57.163 56.100 0.013 0.000 1.017 132 R CB -0.678 29.628 30.300 0.010 0.000 0.860 132 R HN 0.510 nan 8.270 nan 0.000 0.473 133 S N 0.525 116.233 115.700 0.013 0.000 2.548 133 S HA 0.101 4.571 4.470 0.000 0.000 0.215 133 S C 1.508 176.121 174.600 0.022 0.000 0.976 133 S CA 0.407 58.617 58.200 0.017 0.000 0.908 133 S CB 0.238 63.447 63.200 0.015 0.000 0.781 133 S HN 0.435 nan 8.310 nan 0.000 0.519 134 M N -1.781 117.831 119.600 0.020 0.000 3.401 134 M HA 0.404 4.884 4.480 0.000 0.000 0.488 134 M C 0.366 176.673 176.300 0.012 0.000 1.561 134 M CA -0.171 55.141 55.300 0.021 0.000 0.745 134 M CB 0.014 32.628 32.600 0.023 0.000 1.531 134 M HN 0.053 nan 8.290 nan 0.000 0.548 135 G N 1.958 110.765 108.800 0.011 0.000 2.370 135 G HA2 -0.133 3.827 3.960 0.000 0.000 0.295 135 G HA3 -0.133 3.827 3.960 0.000 0.000 0.295 135 G C -0.570 174.331 174.900 0.001 0.000 1.045 135 G CA 0.389 45.492 45.100 0.006 0.000 1.199 135 G HN 0.971 nan 8.290 nan 0.000 0.513 136 V N 1.916 121.835 119.914 0.008 0.000 2.658 136 V HA 0.481 4.601 4.120 0.000 0.000 0.259 136 V C 0.612 176.718 176.094 0.019 0.000 0.933 136 V CA -0.034 62.271 62.300 0.008 0.000 0.871 136 V CB 0.539 32.365 31.823 0.005 0.000 1.062 136 V HN 0.896 nan 8.190 nan 0.000 0.479 137 E N 3.880 124.094 120.200 0.023 0.000 2.508 137 E HA 0.201 4.551 4.350 0.000 0.000 0.266 137 E C -0.013 176.620 176.600 0.056 0.000 1.010 137 E CA -0.017 56.406 56.400 0.038 0.000 0.955 137 E CB 1.171 30.892 29.700 0.035 0.000 0.946 137 E HN 0.754 nan 8.360 nan 0.000 0.454 138 V N 0.624 120.591 119.914 0.088 0.000 2.465 138 V HA 0.310 4.430 4.120 0.000 0.000 0.279 138 V C 0.091 176.294 176.094 0.182 0.000 1.045 138 V CA -1.121 61.266 62.300 0.145 0.000 0.938 138 V CB 1.374 33.299 31.823 0.170 0.000 0.986 138 V HN 0.543 nan 8.190 nan 0.000 0.467 139 V N 5.809 125.821 119.914 0.164 0.000 2.387 139 V HA 0.801 4.921 4.120 0.000 0.000 0.260 139 V C 0.997 177.068 176.094 -0.039 0.000 1.054 139 V CA 1.119 63.457 62.300 0.063 0.000 0.967 139 V CB -0.461 31.375 31.823 0.021 0.000 1.036 139 V HN 1.507 nan 8.190 nan 0.000 0.481 140 G N 3.103 111.785 108.800 -0.196 0.000 2.317 140 G HA2 0.813 4.773 3.960 0.000 0.000 0.293 140 G HA3 0.813 4.773 3.960 0.000 0.000 0.293 140 G C -1.080 173.581 174.900 -0.398 0.000 1.287 140 G CA 0.414 45.038 45.100 -0.794 0.000 0.850 140 G HN 1.347 nan 8.290 nan 0.000 0.515 141 A N 0.000 122.487 122.820 -0.555 0.000 2.254 141 A HA 0.000 4.320 4.320 0.000 0.000 0.244 141 A CA 0.000 nan 52.037 nan 0.000 0.836 141 A CB 0.000 19.000 19.000 0.000 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486