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 1ldo_1_A DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YTTAVTATSN EIKESPLHGT DATA SEQUENCE ENTINKRTQP TFGFTVNWKF SESTTVFTGQ cFIDRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGINIFTR L 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 0.000 176.625 176.600 0.042 0.000 0.988 3 K CA 0.000 56.307 56.287 0.033 0.000 0.838 3 K CB 0.000 32.512 32.500 0.021 0.000 1.064 4 c N 2.937 121.564 118.600 0.045 0.000 2.281 4 c HA 0.815 5.380 4.570 -0.007 0.000 0.323 4 c C -0.420 173.693 174.090 0.038 0.000 1.270 4 c CA -0.150 56.219 56.329 0.066 0.000 1.559 4 c CB 0.063 42.617 42.510 0.074 0.000 2.239 4 c HN 0.634 nan 8.230 nan 0.000 0.488 5 S N 4.851 120.583 115.700 0.053 0.000 2.475 5 S HA 0.474 4.940 4.470 -0.007 0.000 0.298 5 S C 0.838 175.467 174.600 0.047 0.000 1.119 5 S CA -0.725 57.481 58.200 0.011 0.000 1.085 5 S CB 0.865 64.062 63.200 -0.006 0.000 1.028 5 S HN 0.768 nan 8.310 nan 0.000 0.489 6 L N 3.380 124.531 121.223 -0.120 0.000 2.240 6 L HA 0.075 4.410 4.340 -0.007 0.000 0.211 6 L C 1.108 177.954 176.870 -0.041 0.000 1.106 6 L CA 1.060 55.748 54.840 -0.254 0.000 0.793 6 L CB -1.354 40.260 42.059 -0.741 0.000 0.927 6 L HN 0.651 nan 8.230 nan 0.000 0.446 7 T N 0.575 115.075 114.554 -0.088 0.000 2.928 7 T HA 0.434 4.779 4.350 -0.007 0.000 0.305 7 T C 0.575 175.227 174.700 -0.080 0.000 1.035 7 T CA 0.665 62.716 62.100 -0.082 0.000 1.145 7 T CB 1.052 69.867 68.868 -0.090 0.000 0.963 7 T HN 0.592 nan 8.240 nan 0.000 0.545 8 G N 2.256 110.978 108.800 -0.129 0.000 2.346 8 G HA2 0.171 4.127 3.960 -0.007 0.000 0.294 8 G HA3 0.171 4.127 3.960 -0.007 0.000 0.294 8 G C -1.853 172.828 174.900 -0.365 0.000 1.294 8 G CA -1.080 43.828 45.100 -0.320 0.000 0.962 8 G HN 0.621 nan 8.290 nan 0.000 0.508 9 K N -0.379 119.710 120.400 -0.519 0.000 2.244 9 K HA 0.591 4.907 4.320 -0.007 0.000 0.260 9 K C -1.318 174.993 176.600 -0.481 0.000 0.951 9 K CA -0.385 55.702 56.287 -0.334 0.000 0.826 9 K CB 1.975 34.350 32.500 -0.208 0.000 1.108 9 K HN 0.460 nan 8.250 nan 0.000 0.433 10 W N 0.229 121.480 121.300 -0.081 0.000 2.882 10 W HA 0.444 5.102 4.660 -0.003 0.000 0.345 10 W C 0.086 176.659 176.519 0.090 0.000 1.125 10 W CA -0.693 56.663 57.345 0.018 0.000 1.167 10 W CB 1.985 31.449 29.460 0.007 0.000 1.431 10 W HN 0.324 nan 8.180 nan 0.000 0.543 11 T N 1.666 116.482 114.554 0.436 0.000 2.903 11 T HA 0.498 4.844 4.350 -0.007 0.000 0.299 11 T C -0.774 174.043 174.700 0.195 0.000 1.093 11 T CA -0.603 61.646 62.100 0.247 0.000 1.002 11 T CB 0.788 69.725 68.868 0.114 0.000 1.127 11 T HN 0.519 nan 8.240 nan 0.000 0.488 12 N N 1.097 119.769 118.700 -0.048 0.000 2.653 12 N HA 0.332 5.067 4.740 -0.007 0.000 0.294 12 N C 0.784 176.217 175.510 -0.128 0.000 1.305 12 N CA -0.608 52.246 53.050 -0.326 0.000 0.827 12 N CB 0.473 38.354 38.487 -1.011 0.000 1.415 12 N HN 0.643 nan 8.380 nan 0.000 0.546 13 D N -0.329 120.001 120.400 -0.116 0.000 2.265 13 D HA -0.159 4.476 4.640 -0.007 0.000 0.208 13 D C 1.234 177.535 176.300 0.003 0.000 0.977 13 D CA 0.961 54.947 54.000 -0.023 0.000 0.871 13 D CB -0.041 40.761 40.800 0.005 0.000 0.925 13 D HN 0.480 nan 8.370 nan 0.000 0.485 14 L N -0.613 120.613 121.223 0.005 0.000 2.509 14 L HA 0.197 4.532 4.340 -0.007 0.000 0.222 14 L C 1.771 178.657 176.870 0.028 0.000 1.123 14 L CA 0.670 55.532 54.840 0.036 0.000 0.856 14 L CB 0.015 42.116 42.059 0.070 0.000 0.985 14 L HN 0.327 nan 8.230 nan 0.000 0.456 15 G N -0.728 108.079 108.800 0.012 0.000 2.179 15 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.220 15 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.220 15 G C 0.244 175.156 174.900 0.021 0.000 0.990 15 G CA 0.066 45.175 45.100 0.016 0.000 0.646 15 G HN 0.255 nan 8.290 nan 0.000 0.517 16 S N 1.184 116.903 115.700 0.033 0.000 2.580 16 S HA 0.562 5.027 4.470 -0.007 0.000 0.274 16 S C 0.256 174.837 174.600 -0.031 0.000 1.329 16 S CA -0.379 57.838 58.200 0.028 0.000 1.036 16 S CB 0.923 64.210 63.200 0.145 0.000 0.919 16 S HN 0.456 nan 8.310 nan 0.000 0.515 17 N N 1.966 120.604 118.700 -0.104 0.000 2.384 17 N HA 0.650 5.386 4.740 -0.007 0.000 0.301 17 N C -0.615 174.744 175.510 -0.252 0.000 1.133 17 N CA -0.588 52.414 53.050 -0.081 0.000 0.853 17 N CB 1.714 40.177 38.487 -0.040 0.000 1.241 17 N HN 0.718 nan 8.380 nan 0.000 0.502 18 M N -0.936 118.583 119.600 -0.134 0.000 2.413 18 M HA 0.467 4.943 4.480 -0.007 0.000 0.287 18 M C -1.727 174.545 176.300 -0.046 0.000 1.186 18 M CA -0.380 54.795 55.300 -0.207 0.000 0.927 18 M CB 2.160 34.525 32.600 -0.392 0.000 1.715 18 M HN 0.198 nan 8.290 nan 0.000 0.478 19 T N 4.728 119.235 114.554 -0.078 0.000 2.829 19 T HA 0.720 5.065 4.350 -0.007 0.000 0.280 19 T C -0.705 173.937 174.700 -0.097 0.000 0.999 19 T CA -0.484 61.581 62.100 -0.059 0.000 0.983 19 T CB 1.252 70.081 68.868 -0.066 0.000 0.968 19 T HN 0.607 nan 8.240 nan 0.000 0.446 20 I N 2.222 122.740 120.570 -0.088 0.000 2.466 20 I HA 0.477 4.643 4.170 -0.007 0.000 0.289 20 I C 1.036 177.091 176.117 -0.104 0.000 1.026 20 I CA -0.858 60.354 61.300 -0.146 0.000 1.078 20 I CB 1.931 39.746 38.000 -0.308 0.000 1.249 20 I HN 0.755 nan 8.210 nan 0.000 0.429 21 G N 3.882 112.644 108.800 -0.063 0.000 2.514 21 G HA2 0.540 4.495 3.960 -0.007 0.000 0.245 21 G HA3 0.540 4.495 3.960 -0.007 0.000 0.245 21 G C -0.073 174.804 174.900 -0.038 0.000 1.488 21 G CA -0.297 44.778 45.100 -0.042 0.000 1.063 21 G HN 0.717 nan 8.290 nan 0.000 0.557 22 A N -1.209 121.604 122.820 -0.012 0.000 2.354 22 A HA 0.497 4.813 4.320 -0.007 0.000 0.269 22 A C 0.131 177.739 177.584 0.040 0.000 1.109 22 A CA -0.191 51.843 52.037 -0.005 0.000 0.800 22 A CB 0.886 19.884 19.000 -0.004 0.000 1.045 22 A HN 1.611 nan 8.150 nan 0.000 0.489 23 V N 3.721 123.657 119.914 0.036 0.000 2.407 23 V HA 0.457 4.573 4.120 -0.007 0.000 0.278 23 V C 0.160 176.296 176.094 0.072 0.000 1.037 23 V CA -0.715 61.648 62.300 0.105 0.000 0.900 23 V CB 0.605 32.493 31.823 0.109 0.000 0.983 23 V HN 1.103 nan 8.190 nan 0.000 0.459 24 N N 4.647 123.394 118.700 0.078 0.000 2.322 24 N HA 0.174 4.910 4.740 -0.007 0.000 0.270 24 N C 1.176 176.714 175.510 0.046 0.000 1.286 24 N CA 0.155 53.235 53.050 0.050 0.000 0.948 24 N CB 0.101 38.612 38.487 0.041 0.000 1.164 24 N HN 0.729 nan 8.380 nan 0.000 0.551 25 S N -1.224 114.496 115.700 0.033 0.000 2.440 25 S HA -0.142 4.323 4.470 -0.007 0.000 0.238 25 S C 1.364 175.984 174.600 0.033 0.000 1.010 25 S CA 0.752 58.969 58.200 0.029 0.000 0.972 25 S CB -0.438 62.775 63.200 0.020 0.000 0.774 25 S HN 0.595 nan 8.310 nan 0.000 0.501 26 R N 0.618 121.139 120.500 0.036 0.000 2.317 26 R HA 0.289 4.625 4.340 -0.007 0.000 0.208 26 R C 1.573 177.905 176.300 0.053 0.000 0.914 26 R CA 0.426 56.547 56.100 0.035 0.000 1.060 26 R CB -0.014 30.300 30.300 0.023 0.000 1.015 26 R HN 0.575 nan 8.270 nan 0.000 0.498 27 G N 1.260 110.107 108.800 0.078 0.000 2.175 27 G HA2 -0.287 3.668 3.960 -0.007 0.000 0.244 27 G HA3 -0.287 3.668 3.960 -0.007 0.000 0.244 27 G C -0.234 174.771 174.900 0.176 0.000 0.982 27 G CA -0.098 45.079 45.100 0.128 0.000 0.641 27 G HN 0.413 nan 8.290 nan 0.000 0.527 28 E N -0.166 120.092 120.200 0.096 0.000 2.343 28 E HA 0.623 4.968 4.350 -0.007 0.000 0.269 28 E C 0.043 176.722 176.600 0.131 0.000 1.047 28 E CA -0.081 56.326 56.400 0.013 0.000 0.874 28 E CB 0.743 30.429 29.700 -0.023 0.000 1.033 28 E HN 0.747 nan 8.360 nan 0.000 0.409 29 F N -1.740 118.211 119.950 0.002 0.000 2.686 29 F HA 0.641 5.165 4.527 -0.004 0.000 0.311 29 F C -0.759 174.997 175.800 -0.072 0.000 1.128 29 F CA -1.020 56.953 58.000 -0.045 0.000 0.946 29 F CB 1.279 40.225 39.000 -0.089 0.000 1.336 29 F HN 0.402 nan 8.300 nan 0.000 0.457 30 T N -1.503 113.123 114.554 0.119 0.000 2.864 30 T HA 0.996 5.342 4.350 -0.007 0.000 0.289 30 T C -0.455 174.208 174.700 -0.062 0.000 1.082 30 T CA -0.452 61.583 62.100 -0.108 0.000 1.009 30 T CB 1.583 70.358 68.868 -0.154 0.000 1.234 30 T HN 1.853 nan 8.240 nan 0.000 0.526 31 G N -0.093 108.597 108.800 -0.183 0.000 2.427 31 G HA2 0.627 4.582 3.960 -0.007 0.000 0.306 31 G HA3 0.627 4.582 3.960 -0.007 0.000 0.306 31 G C -1.025 173.792 174.900 -0.139 0.000 1.280 31 G CA -0.168 44.848 45.100 -0.141 0.000 0.837 31 G HN 1.420 nan 8.290 nan 0.000 0.482 32 T N -2.799 111.700 114.554 -0.092 0.000 2.909 32 T HA 0.683 5.029 4.350 -0.007 0.000 0.299 32 T C -1.815 172.901 174.700 0.028 0.000 1.073 32 T CA -0.644 61.441 62.100 -0.025 0.000 0.999 32 T CB 2.327 71.190 68.868 -0.007 0.000 1.098 32 T HN 0.910 nan 8.240 nan 0.000 0.477 33 Y N 1.036 121.326 120.300 -0.015 0.000 2.338 33 Y HA 0.539 5.085 4.550 -0.007 0.000 0.333 33 Y C -0.488 175.530 175.900 0.197 0.000 0.968 33 Y CA -0.566 57.576 58.100 0.071 0.000 1.123 33 Y CB 2.222 40.706 38.460 0.040 0.000 1.165 33 Y HN 0.879 nan 8.280 nan 0.000 0.452 34 T N 4.378 118.998 114.554 0.111 0.000 3.042 34 T HA 0.121 4.466 4.350 -0.007 0.000 0.356 34 T C -0.053 174.774 174.700 0.213 0.000 1.233 34 T CA -0.399 61.810 62.100 0.182 0.000 1.038 34 T CB 0.346 69.242 68.868 0.046 0.000 1.089 34 T HN 0.684 nan 8.240 nan 0.000 0.531 35 T N 1.755 116.595 114.554 0.475 0.000 2.919 35 T HA 0.410 4.756 4.350 -0.007 0.000 0.302 35 T C 1.355 176.135 174.700 0.134 0.000 1.031 35 T CA -0.200 62.144 62.100 0.406 0.000 1.127 35 T CB 0.481 69.578 68.868 0.382 0.000 0.952 35 T HN 0.587 nan 8.240 nan 0.000 0.540 36 A N 4.168 127.048 122.820 0.099 0.000 2.132 36 A HA 0.414 4.730 4.320 -0.007 0.000 0.213 36 A C 0.789 178.374 177.584 0.002 0.000 1.154 36 A CA 0.712 52.767 52.037 0.030 0.000 0.753 36 A CB -0.104 18.915 19.000 0.031 0.000 0.826 36 A HN 0.968 nan 8.150 nan 0.000 0.469 37 V N -4.213 115.706 119.914 0.008 0.000 3.001 37 V HA 0.858 4.974 4.120 -0.007 0.000 0.314 37 V C -0.532 175.527 176.094 -0.057 0.000 1.099 37 V CA -0.119 62.168 62.300 -0.022 0.000 0.989 37 V CB 1.499 33.320 31.823 -0.004 0.000 1.040 37 V HN 0.156 nan 8.190 nan 0.000 0.434 38 T N 1.048 115.568 114.554 -0.056 0.000 2.956 38 T HA 0.694 5.040 4.350 -0.007 0.000 0.312 38 T C 0.565 175.238 174.700 -0.045 0.000 1.151 38 T CA 0.308 62.378 62.100 -0.049 0.000 1.024 38 T CB 1.848 70.745 68.868 0.048 0.000 1.140 38 T HN 1.552 nan 8.240 nan 0.000 0.473 39 A N 2.636 125.412 122.820 -0.074 0.000 2.169 39 A HA 0.301 4.617 4.320 -0.007 0.000 0.212 39 A C 1.408 178.971 177.584 -0.035 0.000 1.153 39 A CA 1.171 53.175 52.037 -0.054 0.000 0.756 39 A CB -0.730 18.225 19.000 -0.075 0.000 0.813 39 A HN 0.987 nan 8.150 nan 0.000 0.471 40 T N -4.123 110.421 114.554 -0.016 0.000 2.814 40 T HA 0.397 4.743 4.350 -0.007 0.000 0.284 40 T C 0.683 175.396 174.700 0.022 0.000 0.998 40 T CA 0.313 62.419 62.100 0.009 0.000 0.935 40 T CB 1.312 70.207 68.868 0.046 0.000 1.167 40 T HN -0.015 nan 8.240 nan 0.000 0.545 41 S N -0.029 115.687 115.700 0.027 0.000 2.663 41 S HA 0.298 4.763 4.470 -0.007 0.000 0.243 41 S C -0.122 174.496 174.600 0.031 0.000 1.009 41 S CA -0.725 57.486 58.200 0.018 0.000 0.988 41 S CB -0.821 62.385 63.200 0.010 0.000 0.896 41 S HN 0.606 nan 8.310 nan 0.000 0.502 42 N N 2.316 121.059 118.700 0.071 0.000 2.434 42 N HA 0.260 4.996 4.740 -0.007 0.000 0.266 42 N C -0.235 175.290 175.510 0.025 0.000 1.223 42 N CA -0.382 52.728 53.050 0.099 0.000 0.972 42 N CB 0.518 39.146 38.487 0.234 0.000 1.207 42 N HN 0.305 nan 8.380 nan 0.000 0.525 43 E N 0.539 120.738 120.200 -0.002 0.000 2.289 43 E HA 0.216 4.561 4.350 -0.007 0.000 0.278 43 E C -0.542 175.869 176.600 -0.316 0.000 1.032 43 E CA -0.263 56.074 56.400 -0.106 0.000 0.854 43 E CB 0.204 29.876 29.700 -0.046 0.000 1.046 43 E HN 0.366 nan 8.360 nan 0.000 0.409 44 I N 4.377 124.627 120.570 -0.534 0.000 2.496 44 I HA 0.148 4.314 4.170 -0.007 0.000 0.285 44 I C 0.355 176.161 176.117 -0.518 0.000 1.080 44 I CA -0.061 60.623 61.300 -1.026 0.000 1.404 44 I CB 0.670 38.247 38.000 -0.704 0.000 1.403 44 I HN 0.421 nan 8.210 nan 0.000 0.539 45 K N 4.690 124.847 120.400 -0.406 0.000 2.318 45 K HA 0.297 4.612 4.320 -0.007 0.000 0.249 45 K C -0.562 176.150 176.600 0.187 0.000 0.942 45 K CA -0.786 55.514 56.287 0.021 0.000 0.808 45 K CB 1.629 34.237 32.500 0.180 0.000 1.189 45 K HN 0.494 nan 8.250 nan 0.000 0.428 46 E N 0.954 121.247 120.200 0.155 0.000 2.442 46 E HA 0.091 4.437 4.350 -0.007 0.000 0.262 46 E C -0.906 175.846 176.600 0.253 0.000 1.004 46 E CA 0.382 56.898 56.400 0.193 0.000 0.928 46 E CB 0.525 30.290 29.700 0.108 0.000 0.937 46 E HN 0.434 nan 8.360 nan 0.000 0.446 47 S N 4.613 120.483 115.700 0.284 0.000 2.548 47 S HA 0.492 4.958 4.470 -0.007 0.000 0.286 47 S C -2.576 172.064 174.600 0.067 0.000 1.098 47 S CA -1.240 57.083 58.200 0.205 0.000 0.930 47 S CB 1.958 65.321 63.200 0.272 0.000 1.070 47 S HN 0.526 nan 8.310 nan 0.000 0.480 48 P HA 0.438 nan 4.420 nan 0.000 0.281 48 P C -1.186 176.019 177.300 -0.159 0.000 1.249 48 P CA -0.633 62.422 63.100 -0.076 0.000 0.810 48 P CB 0.598 32.281 31.700 -0.029 0.000 1.008 49 L N 0.504 121.561 121.223 -0.277 0.000 2.371 49 L HA 0.677 5.013 4.340 -0.007 0.000 0.262 49 L C -1.227 175.342 176.870 -0.502 0.000 1.006 49 L CA -0.630 54.061 54.840 -0.249 0.000 0.818 49 L CB 2.009 43.959 42.059 -0.182 0.000 1.354 49 L HN 0.471 nan 8.230 nan 0.000 0.415 50 H N 1.018 120.044 119.070 -0.073 0.000 2.759 50 H HA 0.767 5.319 4.556 -0.007 0.000 0.354 50 H C -0.431 174.754 175.328 -0.239 0.000 1.074 50 H CA -0.168 55.779 56.048 -0.169 0.000 1.226 50 H CB 2.536 32.223 29.762 -0.124 0.000 1.648 50 H HN 1.096 nan 8.280 nan 0.000 0.529 51 G N 0.476 108.916 108.800 -0.600 0.000 2.870 51 G HA2 0.501 4.457 3.960 -0.007 0.000 0.299 51 G HA3 0.501 4.457 3.960 -0.007 0.000 0.299 51 G C -1.211 173.098 174.900 -0.985 0.000 1.324 51 G CA -0.471 44.179 45.100 -0.751 0.000 0.808 51 G HN 0.457 nan 8.290 nan 0.000 0.535 52 T N -0.188 114.084 114.554 -0.471 0.000 2.982 52 T HA 0.474 4.820 4.350 -0.007 0.000 0.321 52 T C -1.474 173.437 174.700 0.351 0.000 1.229 52 T CA -0.510 61.553 62.100 -0.062 0.000 1.044 52 T CB 2.007 70.858 68.868 -0.028 0.000 1.184 52 T HN 0.607 nan 8.240 nan 0.000 0.477 53 E N 2.847 123.288 120.200 0.401 0.000 2.179 53 E HA 0.308 4.653 4.350 -0.007 0.000 0.275 53 E C -0.470 176.249 176.600 0.198 0.000 0.945 53 E CA -0.743 55.877 56.400 0.366 0.000 0.792 53 E CB 0.934 30.812 29.700 0.297 0.000 1.125 53 E HN 0.560 nan 8.360 nan 0.000 0.397 54 N N 2.681 121.475 118.700 0.157 0.000 2.475 54 N HA -0.024 4.711 4.740 -0.007 0.000 0.267 54 N C 0.423 175.977 175.510 0.073 0.000 1.169 54 N CA 0.457 53.561 53.050 0.090 0.000 0.947 54 N CB 1.163 39.686 38.487 0.060 0.000 1.061 54 N HN 0.620 nan 8.380 nan 0.000 0.466 55 T N 0.905 115.493 114.554 0.058 0.000 3.086 55 T HA 0.181 4.527 4.350 -0.007 0.000 0.250 55 T C 0.962 175.681 174.700 0.032 0.000 1.074 55 T CA -0.280 61.848 62.100 0.046 0.000 0.988 55 T CB -0.051 68.843 68.868 0.044 0.000 0.988 55 T HN 0.304 nan 8.240 nan 0.000 0.530 56 I N 3.304 123.891 120.570 0.028 0.000 2.668 56 I HA 0.168 4.334 4.170 -0.007 0.000 0.285 56 I C 0.894 177.022 176.117 0.019 0.000 1.168 56 I CA 0.419 61.732 61.300 0.021 0.000 1.424 56 I CB -0.683 37.328 38.000 0.018 0.000 1.377 56 I HN 0.439 nan 8.210 nan 0.000 0.560 57 N N 3.457 122.168 118.700 0.017 0.000 2.828 57 N HA -0.212 4.524 4.740 -0.007 0.000 0.248 57 N C -0.486 175.035 175.510 0.018 0.000 1.044 57 N CA 0.401 53.461 53.050 0.017 0.000 0.851 57 N CB -0.470 38.027 38.487 0.016 0.000 1.136 57 N HN 0.535 nan 8.380 nan 0.000 0.572 58 K N -0.244 120.168 120.400 0.020 0.000 3.156 58 K HA -0.243 4.072 4.320 -0.007 0.000 0.266 58 K C 0.219 176.831 176.600 0.020 0.000 0.966 58 K CA 0.804 57.104 56.287 0.021 0.000 0.719 58 K CB -1.300 31.211 32.500 0.018 0.000 1.333 58 K HN 0.583 nan 8.250 nan 0.000 0.468 59 R N 0.735 121.247 120.500 0.020 0.000 2.640 59 R HA -0.017 4.319 4.340 -0.007 0.000 0.270 59 R C 1.632 177.942 176.300 0.016 0.000 1.024 59 R CA 1.276 57.386 56.100 0.016 0.000 1.085 59 R CB 0.490 30.796 30.300 0.010 0.000 0.963 59 R HN 0.379 nan 8.270 nan 0.000 0.426 60 T N 0.638 115.203 114.554 0.018 0.000 3.067 60 T HA -0.010 4.335 4.350 -0.007 0.000 0.261 60 T C 0.532 175.242 174.700 0.017 0.000 1.110 60 T CA 0.606 62.719 62.100 0.022 0.000 1.113 60 T CB 0.240 69.126 68.868 0.031 0.000 0.917 60 T HN 0.656 nan 8.240 nan 0.000 0.499 61 Q N 2.263 122.061 119.800 -0.004 0.000 3.064 61 Q HA 0.337 4.673 4.340 -0.007 0.000 0.258 61 Q C -2.848 173.102 176.000 -0.084 0.000 0.972 61 Q CA -2.077 53.691 55.803 -0.058 0.000 0.761 61 Q CB 2.190 30.878 28.738 -0.084 0.000 1.281 61 Q HN 0.396 nan 8.270 nan 0.000 0.455 62 P HA 0.038 nan 4.420 nan 0.000 0.276 62 P C -0.041 177.285 177.300 0.044 0.000 1.244 62 P CA -0.093 63.016 63.100 0.015 0.000 0.801 62 P CB 1.192 32.928 31.700 0.060 0.000 1.006 63 T N -0.643 113.919 114.554 0.014 0.000 2.849 63 T HA 0.658 5.004 4.350 -0.007 0.000 0.284 63 T C -0.063 174.701 174.700 0.106 0.000 1.004 63 T CA -0.275 61.792 62.100 -0.054 0.000 1.021 63 T CB 0.129 68.942 68.868 -0.093 0.000 1.013 63 T HN 0.482 nan 8.240 nan 0.000 0.527 64 F N -2.292 117.683 119.950 0.042 0.000 2.741 64 F HA 0.838 5.361 4.527 -0.006 0.000 0.313 64 F C -0.538 175.353 175.800 0.152 0.000 1.153 64 F CA -1.198 56.884 58.000 0.137 0.000 0.931 64 F CB 1.142 40.256 39.000 0.189 0.000 1.335 64 F HN 0.971 nan 8.300 nan 0.000 0.460 65 G N 0.484 109.526 108.800 0.402 0.000 2.696 65 G HA2 0.743 4.699 3.960 -0.007 0.000 0.295 65 G HA3 0.743 4.699 3.960 -0.007 0.000 0.295 65 G C -2.233 172.925 174.900 0.430 0.000 1.398 65 G CA -0.833 44.403 45.100 0.226 0.000 0.920 65 G HN 1.372 nan 8.290 nan 0.000 0.492 66 F N -1.317 118.774 119.950 0.236 0.000 2.678 66 F HA 0.801 5.324 4.527 -0.007 0.000 0.308 66 F C -0.777 175.094 175.800 0.118 0.000 1.118 66 F CA -1.226 56.850 58.000 0.127 0.000 0.959 66 F CB 1.413 40.524 39.000 0.185 0.000 1.305 66 F HN 0.451 nan 8.300 nan 0.000 0.443 67 T N 2.390 117.117 114.554 0.287 0.000 2.797 67 T HA 0.624 4.970 4.350 -0.007 0.000 0.279 67 T C -0.950 173.805 174.700 0.092 0.000 0.991 67 T CA -0.650 61.532 62.100 0.136 0.000 0.979 67 T CB 1.708 70.609 68.868 0.055 0.000 0.943 67 T HN 0.587 nan 8.240 nan 0.000 0.444 68 V N 4.049 123.904 119.914 -0.097 0.000 2.347 68 V HA 0.340 4.456 4.120 -0.007 0.000 0.280 68 V C 0.471 176.172 176.094 -0.655 0.000 1.021 68 V CA -0.892 61.130 62.300 -0.463 0.000 0.847 68 V CB 1.132 32.385 31.823 -0.950 0.000 0.990 68 V HN 0.885 nan 8.190 nan 0.000 0.444 69 N N 5.152 123.606 118.700 -0.410 0.000 2.719 69 N HA 0.190 4.925 4.740 -0.007 0.000 0.243 69 N C -0.548 174.831 175.510 -0.219 0.000 1.104 69 N CA -0.683 52.221 53.050 -0.243 0.000 0.981 69 N CB 0.338 38.791 38.487 -0.057 0.000 1.290 69 N HN 0.660 nan 8.380 nan 0.000 0.513 70 W N 2.896 124.165 121.300 -0.052 0.000 2.347 70 W HA 0.038 4.694 4.660 -0.007 0.000 0.333 70 W C 1.286 177.739 176.519 -0.109 0.000 1.383 70 W CA -0.799 56.465 57.345 -0.135 0.000 1.283 70 W CB 0.511 29.717 29.460 -0.424 0.000 1.253 70 W HN 0.323 nan 8.180 nan 0.000 0.563 71 K N 2.109 122.679 120.400 0.283 0.000 2.426 71 K HA 0.066 4.382 4.320 -0.007 0.000 0.193 71 K C 0.844 177.597 176.600 0.255 0.000 1.028 71 K CA 0.401 56.828 56.287 0.235 0.000 1.047 71 K CB -0.177 32.478 32.500 0.258 0.000 0.821 71 K HN 0.525 nan 8.250 nan 0.000 0.513 72 F N -1.788 118.258 119.950 0.159 0.000 2.688 72 F HA 0.443 4.965 4.527 -0.008 0.000 0.310 72 F C 0.138 175.970 175.800 0.054 0.000 1.098 72 F CA -0.931 57.120 58.000 0.086 0.000 1.228 72 F CB -0.232 38.804 39.000 0.060 0.000 1.042 72 F HN -0.134 nan 8.300 nan 0.000 0.557 73 S N -0.939 114.572 115.700 -0.314 0.000 2.643 73 S HA 0.384 4.850 4.470 -0.007 0.000 0.270 73 S C -0.152 174.375 174.600 -0.121 0.000 1.166 73 S CA -0.785 57.268 58.200 -0.246 0.000 0.815 73 S CB 1.358 64.291 63.200 -0.444 0.000 1.139 73 S HN 0.224 nan 8.310 nan 0.000 0.472 74 E N 0.642 120.794 120.200 -0.079 0.000 2.465 74 E HA 0.237 4.582 4.350 -0.007 0.000 0.191 74 E C -0.064 176.531 176.600 -0.009 0.000 1.053 74 E CA -0.104 56.278 56.400 -0.031 0.000 0.869 74 E CB 0.426 30.111 29.700 -0.025 0.000 0.977 74 E HN 0.475 nan 8.360 nan 0.000 0.483 75 S N 0.621 116.315 115.700 -0.009 0.000 2.624 75 S HA 0.308 4.774 4.470 -0.007 0.000 0.263 75 S C 0.200 174.936 174.600 0.227 0.000 1.287 75 S CA -0.204 58.039 58.200 0.072 0.000 0.990 75 S CB 1.433 64.631 63.200 -0.004 0.000 0.950 75 S HN -0.015 nan 8.310 nan 0.000 0.561 76 T N 1.621 116.293 114.554 0.197 0.000 2.912 76 T HA 0.564 4.910 4.350 -0.007 0.000 0.299 76 T C -0.859 173.942 174.700 0.168 0.000 1.052 76 T CA -0.535 61.638 62.100 0.121 0.000 0.996 76 T CB 1.806 70.688 68.868 0.024 0.000 1.070 76 T HN 0.498 nan 8.240 nan 0.000 0.465 77 T N 2.215 116.830 114.554 0.101 0.000 2.861 77 T HA 0.672 5.018 4.350 -0.007 0.000 0.287 77 T C -0.277 174.441 174.700 0.029 0.000 1.003 77 T CA -0.698 61.476 62.100 0.122 0.000 0.977 77 T CB 1.317 70.350 68.868 0.275 0.000 0.996 77 T HN 0.615 nan 8.240 nan 0.000 0.448 78 V N 0.582 120.494 119.914 -0.004 0.000 2.628 78 V HA 0.866 4.982 4.120 -0.007 0.000 0.306 78 V C -1.272 174.761 176.094 -0.101 0.000 1.045 78 V CA -0.996 61.297 62.300 -0.012 0.000 0.905 78 V CB 1.259 33.071 31.823 -0.020 0.000 0.997 78 V HN 0.726 nan 8.190 nan 0.000 0.436 79 F N 1.375 121.101 119.950 -0.372 0.000 2.520 79 F HA 0.790 5.313 4.527 -0.006 0.000 0.322 79 F C 0.372 175.917 175.800 -0.425 0.000 1.103 79 F CA -0.279 57.464 58.000 -0.427 0.000 0.926 79 F CB 2.464 40.877 39.000 -0.978 0.000 1.154 79 F HN 0.764 nan 8.300 nan 0.000 0.453 80 T N 1.408 115.905 114.554 -0.095 0.000 2.909 80 T HA 0.842 5.187 4.350 -0.007 0.000 0.299 80 T C -0.404 174.096 174.700 -0.333 0.000 1.073 80 T CA -0.178 61.769 62.100 -0.255 0.000 0.999 80 T CB 1.514 70.273 68.868 -0.183 0.000 1.098 80 T HN 0.980 nan 8.240 nan 0.000 0.477 81 G N 1.768 110.123 108.800 -0.742 0.000 2.435 81 G HA2 0.545 4.501 3.960 -0.007 0.000 0.296 81 G HA3 0.545 4.501 3.960 -0.007 0.000 0.296 81 G C -1.905 172.555 174.900 -0.733 0.000 1.240 81 G CA -0.478 44.282 45.100 -0.567 0.000 0.872 81 G HN 0.791 nan 8.290 nan 0.000 0.480 82 Q N -1.359 118.256 119.800 -0.310 0.000 2.340 82 Q HA 0.493 4.829 4.340 -0.007 0.000 0.276 82 Q C -1.519 174.458 176.000 -0.039 0.000 1.048 82 Q CA -0.693 54.963 55.803 -0.245 0.000 0.832 82 Q CB 2.564 30.969 28.738 -0.555 0.000 1.373 82 Q HN 0.756 nan 8.270 nan 0.000 0.409 83 c N 5.115 123.730 118.600 0.026 0.000 2.289 83 c HA 0.532 5.097 4.570 -0.007 0.000 0.340 83 c C -0.844 173.183 174.090 -0.105 0.000 1.152 83 c CA -0.341 56.001 56.329 0.022 0.000 1.650 83 c CB -1.667 40.843 42.510 0.000 0.000 2.203 83 c HN 0.623 nan 8.230 nan 0.000 0.511 84 F N 5.404 125.434 119.950 0.133 0.000 2.399 84 F HA 0.558 5.080 4.527 -0.009 0.000 0.328 84 F C 0.646 176.511 175.800 0.107 0.000 1.084 84 F CA -0.889 57.176 58.000 0.108 0.000 1.053 84 F CB 0.820 39.879 39.000 0.098 0.000 1.209 84 F HN 0.238 nan 8.300 nan 0.000 0.502 85 I N 2.416 123.176 120.570 0.317 0.000 2.306 85 I HA 0.085 4.251 4.170 -0.007 0.000 0.288 85 I C 0.104 176.328 176.117 0.178 0.000 1.036 85 I CA -0.453 60.968 61.300 0.201 0.000 1.221 85 I CB 0.245 38.330 38.000 0.143 0.000 1.385 85 I HN 0.568 nan 8.210 nan 0.000 0.472 86 D N 4.907 125.401 120.400 0.156 0.000 2.341 86 D HA -0.126 4.510 4.640 -0.007 0.000 0.235 86 D C 1.371 177.713 176.300 0.071 0.000 1.265 86 D CA 0.382 54.442 54.000 0.101 0.000 0.888 86 D CB 0.978 41.837 40.800 0.098 0.000 1.192 86 D HN 0.449 nan 8.370 nan 0.000 0.462 87 R N 0.694 121.220 120.500 0.043 0.000 2.280 87 R HA 0.034 4.370 4.340 -0.007 0.000 0.207 87 R C 0.934 177.256 176.300 0.035 0.000 1.043 87 R CA 0.833 56.953 56.100 0.034 0.000 1.006 87 R CB -0.121 30.190 30.300 0.019 0.000 0.885 87 R HN 0.497 nan 8.270 nan 0.000 0.467 88 N N -0.723 118.001 118.700 0.040 0.000 2.398 88 N HA 0.050 4.786 4.740 -0.007 0.000 0.188 88 N C 0.428 175.962 175.510 0.039 0.000 1.122 88 N CA 0.368 53.440 53.050 0.036 0.000 0.866 88 N CB 0.802 39.311 38.487 0.035 0.000 0.970 88 N HN 0.346 nan 8.380 nan 0.000 0.462 89 G N 1.876 110.706 108.800 0.050 0.000 2.162 89 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.260 89 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.260 89 G C -0.111 174.823 174.900 0.058 0.000 0.976 89 G CA 0.316 45.446 45.100 0.050 0.000 0.655 89 G HN 0.451 nan 8.290 nan 0.000 0.533 90 K N 0.352 120.794 120.400 0.070 0.000 2.123 90 K HA 0.695 5.011 4.320 -0.007 0.000 0.259 90 K C -0.321 176.358 176.600 0.133 0.000 0.960 90 K CA -0.934 55.402 56.287 0.081 0.000 0.872 90 K CB 1.969 34.510 32.500 0.070 0.000 1.079 90 K HN 0.214 nan 8.250 nan 0.000 0.440 91 E N 1.183 121.481 120.200 0.163 0.000 2.338 91 E HA 0.223 4.569 4.350 -0.007 0.000 0.272 91 E C -0.934 175.880 176.600 0.356 0.000 1.029 91 E CA -0.535 56.026 56.400 0.268 0.000 0.872 91 E CB 1.442 31.346 29.700 0.339 0.000 1.015 91 E HN 0.254 nan 8.360 nan 0.000 0.417 92 V N 4.347 124.465 119.914 0.341 0.000 2.686 92 V HA 0.275 4.391 4.120 -0.007 0.000 0.306 92 V C -0.689 175.592 176.094 0.311 0.000 1.065 92 V CA -0.786 61.716 62.300 0.337 0.000 0.894 92 V CB 1.544 33.531 31.823 0.273 0.000 1.004 92 V HN 0.531 nan 8.190 nan 0.000 0.424 93 L N 5.087 126.463 121.223 0.255 0.000 2.280 93 L HA 0.568 4.904 4.340 -0.007 0.000 0.287 93 L C -0.189 176.928 176.870 0.411 0.000 1.023 93 L CA -0.686 54.303 54.840 0.248 0.000 0.819 93 L CB 1.317 43.358 42.059 -0.029 0.000 1.212 93 L HN 0.470 nan 8.230 nan 0.000 0.420 94 K N 3.132 123.785 120.400 0.422 0.000 2.234 94 K HA 0.491 4.807 4.320 -0.007 0.000 0.277 94 K C 0.014 176.805 176.600 0.319 0.000 1.038 94 K CA -0.287 56.218 56.287 0.364 0.000 0.888 94 K CB 1.873 34.597 32.500 0.373 0.000 1.091 94 K HN 0.676 nan 8.250 nan 0.000 0.467 95 T N -0.165 114.603 114.554 0.357 0.000 2.906 95 T HA 0.717 5.063 4.350 -0.007 0.000 0.295 95 T C -0.037 174.802 174.700 0.233 0.000 1.075 95 T CA -0.944 61.352 62.100 0.328 0.000 1.005 95 T CB 1.579 70.827 68.868 0.633 0.000 1.136 95 T HN 0.362 nan 8.240 nan 0.000 0.498 96 M N 2.215 121.876 119.600 0.103 0.000 2.530 96 M HA 0.603 5.079 4.480 -0.007 0.000 0.307 96 M C -1.378 174.858 176.300 -0.107 0.000 1.161 96 M CA -0.754 54.488 55.300 -0.097 0.000 0.903 96 M CB 2.574 35.086 32.600 -0.147 0.000 1.711 96 M HN 0.833 nan 8.290 nan 0.000 0.451 97 W N 2.152 123.291 121.300 -0.269 0.000 3.031 97 W HA 0.769 5.425 4.660 -0.008 0.000 0.337 97 W C -2.616 173.726 176.519 -0.296 0.000 1.187 97 W CA -0.992 56.066 57.345 -0.478 0.000 1.166 97 W CB 0.941 29.775 29.460 -1.043 0.000 1.437 97 W HN 0.500 nan 8.180 nan 0.000 0.551 98 L N 3.366 124.673 121.223 0.140 0.000 2.376 98 L HA 0.394 4.730 4.340 -0.007 0.000 0.275 98 L C -0.865 176.137 176.870 0.221 0.000 0.987 98 L CA -1.009 53.919 54.840 0.147 0.000 0.828 98 L CB 1.931 44.003 42.059 0.022 0.000 1.249 98 L HN 0.300 nan 8.230 nan 0.000 0.409 99 L N 4.404 125.810 121.223 0.306 0.000 2.276 99 L HA 0.528 4.864 4.340 -0.007 0.000 0.286 99 L C -0.302 176.627 176.870 0.098 0.000 1.024 99 L CA -0.266 54.674 54.840 0.166 0.000 0.826 99 L CB 1.114 43.236 42.059 0.105 0.000 1.211 99 L HN 0.522 nan 8.230 nan 0.000 0.422 100 R N 3.356 123.900 120.500 0.073 0.000 2.229 100 R HA 0.623 4.958 4.340 -0.007 0.000 0.332 100 R C -0.768 175.538 176.300 0.011 0.000 0.989 100 R CA -0.014 56.105 56.100 0.032 0.000 0.842 100 R CB 0.941 31.256 30.300 0.026 0.000 1.119 100 R HN 0.779 nan 8.270 nan 0.000 0.456 101 S N 1.790 117.476 115.700 -0.023 0.000 2.646 101 S HA 0.391 4.857 4.470 -0.007 0.000 0.276 101 S C -0.663 173.911 174.600 -0.043 0.000 1.222 101 S CA -0.654 57.519 58.200 -0.044 0.000 1.014 101 S CB 1.283 64.442 63.200 -0.069 0.000 0.991 101 S HN 0.750 nan 8.310 nan 0.000 0.533 102 S N 0.882 116.557 115.700 -0.042 0.000 2.508 102 S HA 0.674 5.139 4.470 -0.007 0.000 0.284 102 S C -0.159 174.413 174.600 -0.047 0.000 1.192 102 S CA -0.748 57.430 58.200 -0.036 0.000 1.070 102 S CB 0.545 63.729 63.200 -0.026 0.000 1.004 102 S HN 0.647 nan 8.310 nan 0.000 0.493 103 V N 0.821 120.706 119.914 -0.048 0.000 2.994 103 V HA 0.598 4.714 4.120 -0.007 0.000 0.318 103 V C 0.370 176.446 176.094 -0.031 0.000 1.085 103 V CA -1.120 61.148 62.300 -0.053 0.000 0.998 103 V CB 1.429 33.206 31.823 -0.076 0.000 1.063 103 V HN 0.831 nan 8.190 nan 0.000 0.447 104 N N 0.538 119.223 118.700 -0.024 0.000 2.415 104 N HA 0.110 4.845 4.740 -0.007 0.000 0.176 104 N C -0.269 175.239 175.510 -0.004 0.000 1.042 104 N CA 0.812 53.855 53.050 -0.012 0.000 0.902 104 N CB 0.287 38.769 38.487 -0.008 0.000 0.986 104 N HN 0.973 nan 8.380 nan 0.000 0.447 105 D N -0.658 119.741 120.400 -0.001 0.000 2.738 105 D HA 0.249 4.885 4.640 -0.007 0.000 0.237 105 D C 0.596 176.905 176.300 0.016 0.000 1.123 105 D CA -0.594 53.413 54.000 0.011 0.000 0.856 105 D CB 2.024 42.837 40.800 0.021 0.000 1.552 105 D HN -0.158 nan 8.370 nan 0.000 0.480 106 I N 2.542 123.126 120.570 0.022 0.000 2.850 106 I HA 0.035 4.201 4.170 -0.007 0.000 0.266 106 I C 1.616 177.769 176.117 0.061 0.000 1.257 106 I CA 1.109 62.428 61.300 0.031 0.000 1.465 106 I CB 0.043 38.060 38.000 0.029 0.000 1.091 106 I HN 0.601 nan 8.210 nan 0.000 0.467 107 G N -0.216 108.626 108.800 0.070 0.000 2.534 107 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.217 107 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.217 107 G C 1.029 176.045 174.900 0.193 0.000 1.128 107 G CA 0.551 45.722 45.100 0.119 0.000 0.784 107 G HN 0.385 nan 8.290 nan 0.000 0.542 108 D N -0.130 120.326 120.400 0.093 0.000 2.369 108 D HA 0.041 4.677 4.640 -0.007 0.000 0.211 108 D C 1.427 177.615 176.300 -0.187 0.000 1.077 108 D CA -0.019 53.967 54.000 -0.024 0.000 0.842 108 D CB 0.409 41.167 40.800 -0.071 0.000 0.947 108 D HN 0.224 nan 8.370 nan 0.000 0.509 109 D N 0.942 121.322 120.400 -0.033 0.000 2.158 109 D HA -0.189 4.447 4.640 -0.007 0.000 0.197 109 D C 2.099 178.359 176.300 -0.067 0.000 0.995 109 D CA 1.089 55.063 54.000 -0.043 0.000 0.846 109 D CB -0.095 40.725 40.800 0.034 0.000 0.941 109 D HN 0.361 nan 8.370 nan 0.000 0.456 110 W N 1.739 123.038 121.300 -0.001 0.000 2.364 110 W HA -0.176 4.480 4.660 -0.007 0.000 0.281 110 W C 1.002 177.520 176.519 -0.001 0.000 1.219 110 W CA 1.226 58.569 57.345 -0.002 0.000 1.220 110 W CB -0.779 28.679 29.460 -0.003 0.000 1.127 110 W HN 0.195 nan 8.180 nan 0.000 0.556 111 K N 0.282 120.049 120.400 -1.054 0.000 2.372 111 K HA 0.537 4.853 4.320 -0.007 0.000 0.200 111 K C 1.604 177.932 176.600 -0.454 0.000 1.022 111 K CA 0.587 56.295 56.287 -0.965 0.000 1.125 111 K CB 0.046 31.556 32.500 -1.650 0.000 0.855 111 K HN -0.054 nan 8.250 nan 0.000 0.524 112 A N 1.065 123.703 122.820 -0.304 0.000 2.238 112 A HA 0.093 4.408 4.320 -0.007 0.000 0.208 112 A C 0.123 177.653 177.584 -0.090 0.000 1.177 112 A CA 0.187 52.120 52.037 -0.173 0.000 0.804 112 A CB -0.043 18.878 19.000 -0.131 0.000 0.823 112 A HN 0.242 nan 8.150 nan 0.000 0.482 113 T N 0.917 115.428 114.554 -0.071 0.000 2.815 113 T HA 0.468 4.814 4.350 -0.007 0.000 0.289 113 T C -0.243 174.462 174.700 0.007 0.000 1.000 113 T CA -0.494 61.597 62.100 -0.015 0.000 0.958 113 T CB 1.242 70.106 68.868 -0.006 0.000 0.944 113 T HN 0.383 nan 8.240 nan 0.000 0.442 114 R N 1.354 121.893 120.500 0.066 0.000 2.573 114 R HA 0.825 5.161 4.340 -0.007 0.000 0.272 114 R C -0.789 175.552 176.300 0.070 0.000 1.009 114 R CA -0.870 55.292 56.100 0.103 0.000 1.059 114 R CB 1.831 32.263 30.300 0.219 0.000 1.112 114 R HN 0.382 nan 8.270 nan 0.000 0.517 115 V N 0.494 120.311 119.914 -0.162 0.000 2.962 115 V HA 0.919 5.035 4.120 -0.007 0.000 0.313 115 V C -0.553 174.903 176.094 -1.062 0.000 1.099 115 V CA -0.112 61.869 62.300 -0.532 0.000 0.971 115 V CB 2.020 33.650 31.823 -0.322 0.000 1.028 115 V HN 0.958 nan 8.190 nan 0.000 0.430 116 G N 4.166 111.886 108.800 -1.801 0.000 2.430 116 G HA2 0.581 4.537 3.960 -0.007 0.000 0.300 116 G HA3 0.581 4.537 3.960 -0.007 0.000 0.300 116 G C -1.740 172.318 174.900 -1.402 0.000 1.330 116 G CA -0.075 44.079 45.100 -1.577 0.000 0.813 116 G HN 1.395 nan 8.290 nan 0.000 0.487 117 I N -2.674 117.599 120.570 -0.495 0.000 3.170 117 I HA 0.874 5.040 4.170 -0.007 0.000 0.312 117 I C -0.716 175.614 176.117 0.356 0.000 1.085 117 I CA -1.316 59.934 61.300 -0.084 0.000 0.999 117 I CB 2.491 40.477 38.000 -0.023 0.000 1.233 117 I HN 0.412 nan 8.210 nan 0.000 0.467 118 N N 1.387 120.310 118.700 0.371 0.000 2.555 118 N HA 0.552 5.287 4.740 -0.007 0.000 0.265 118 N C -1.766 173.867 175.510 0.205 0.000 1.135 118 N CA -0.320 52.903 53.050 0.289 0.000 0.925 118 N CB 2.527 41.250 38.487 0.395 0.000 1.662 118 N HN 0.627 nan 8.380 nan 0.000 0.489 119 I N 1.910 122.493 120.570 0.022 0.000 2.433 119 I HA 0.471 4.636 4.170 -0.007 0.000 0.292 119 I C -0.809 175.287 176.117 -0.035 0.000 1.001 119 I CA -0.575 60.790 61.300 0.108 0.000 1.119 119 I CB 1.093 39.158 38.000 0.107 0.000 1.289 119 I HN 0.300 nan 8.210 nan 0.000 0.438 120 F N 3.105 123.170 119.950 0.191 0.000 2.480 120 F HA 0.639 5.161 4.527 -0.008 0.000 0.329 120 F C 0.409 176.398 175.800 0.314 0.000 1.091 120 F CA -0.506 57.618 58.000 0.207 0.000 0.972 120 F CB 2.356 41.396 39.000 0.066 0.000 1.150 120 F HN 0.358 nan 8.300 nan 0.000 0.467 121 T N -0.809 114.093 114.554 0.579 0.000 2.903 121 T HA 0.515 4.860 4.350 -0.007 0.000 0.299 121 T C -0.529 174.422 174.700 0.419 0.000 1.093 121 T CA -1.295 61.099 62.100 0.490 0.000 1.002 121 T CB 1.565 70.583 68.868 0.250 0.000 1.127 121 T HN 0.485 nan 8.240 nan 0.000 0.488 122 R N 0.860 121.415 120.500 0.091 0.000 2.522 122 R HA 0.281 4.616 4.340 -0.007 0.000 0.284 122 R C -0.096 176.121 176.300 -0.140 0.000 1.032 122 R CA -0.543 55.361 56.100 -0.328 0.000 1.049 122 R CB 0.227 30.257 30.300 -0.451 0.000 0.956 122 R HN 0.471 nan 8.270 nan 0.000 0.422 123 L N 0.000 121.119 121.223 -0.173 0.000 2.949 123 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 123 L CA 0.000 54.787 54.840 -0.089 0.000 0.813 123 L CB 0.000 42.024 42.059 -0.059 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502