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 3d97_1_B DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI ETMTADDVVC TKVYVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.368 177.300 0.113 0.000 1.155 1 P CA 0.000 63.115 63.100 0.024 0.000 0.800 1 P CB 0.000 31.669 31.700 -0.051 0.000 0.726 2 N N -0.006 118.758 118.700 0.107 0.000 2.408 2 N HA 0.336 5.078 4.740 0.005 0.000 0.280 2 N C -0.317 175.351 175.510 0.264 0.000 1.002 2 N CA -0.540 52.633 53.050 0.205 0.000 0.907 2 N CB 0.433 38.996 38.487 0.125 0.000 1.161 2 N HN 0.295 nan 8.380 nan 0.000 0.488 3 F N 0.513 120.640 119.950 0.295 0.000 2.789 3 F HA 0.231 4.761 4.527 0.005 0.000 0.300 3 F C 1.173 177.267 175.800 0.491 0.000 1.132 3 F CA 0.036 58.276 58.000 0.400 0.000 1.404 3 F CB 0.071 39.331 39.000 0.433 0.000 1.114 3 F HN 0.274 nan 8.300 nan 0.000 0.584 4 S N 0.244 116.218 115.700 0.456 0.000 2.562 4 S HA 0.520 4.993 4.470 0.005 0.000 0.281 4 S C 0.596 175.346 174.600 0.250 0.000 1.333 4 S CA 0.405 58.802 58.200 0.328 0.000 1.052 4 S CB 0.545 63.835 63.200 0.150 0.000 0.884 4 S HN 0.531 nan 8.310 nan 0.000 0.506 5 G N 2.624 111.519 108.800 0.159 0.000 2.343 5 G HA2 0.119 4.082 3.960 0.005 0.000 0.289 5 G HA3 0.119 4.082 3.960 0.005 0.000 0.289 5 G C -2.018 172.756 174.900 -0.211 0.000 1.295 5 G CA -1.021 43.954 45.100 -0.207 0.000 0.869 5 G HN 0.572 nan 8.290 nan 0.000 0.522 6 N N 0.173 118.659 118.700 -0.356 0.000 2.476 6 N HA 0.431 5.174 4.740 0.005 0.000 0.257 6 N C -1.440 173.928 175.510 -0.237 0.000 0.970 6 N CA -0.196 52.757 53.050 -0.162 0.000 0.938 6 N CB 1.598 40.035 38.487 -0.083 0.000 1.144 6 N HN 0.410 nan 8.380 nan 0.000 0.500 7 W N 2.582 123.874 121.300 -0.013 0.000 2.478 7 W HA 0.338 5.000 4.660 0.004 0.000 0.318 7 W C 0.369 176.967 176.519 0.132 0.000 1.062 7 W CA -0.825 56.531 57.345 0.017 0.000 1.210 7 W CB 1.297 30.668 29.460 -0.149 0.000 1.325 7 W HN 0.282 nan 8.180 nan 0.000 0.496 8 K N 3.236 123.887 120.400 0.417 0.000 2.259 8 K HA 0.695 5.018 4.320 0.005 0.000 0.249 8 K C -0.832 175.983 176.600 0.359 0.000 0.942 8 K CA -0.865 55.634 56.287 0.354 0.000 0.816 8 K CB 2.404 35.002 32.500 0.164 0.000 1.155 8 K HN 0.603 nan 8.250 nan 0.000 0.428 9 I N 4.231 124.909 120.570 0.179 0.000 2.588 9 I HA 0.034 4.206 4.170 0.005 0.000 0.283 9 I C 0.790 176.849 176.117 -0.098 0.000 1.119 9 I CA -0.327 60.859 61.300 -0.190 0.000 1.419 9 I CB 0.654 38.446 38.000 -0.347 0.000 1.394 9 I HN 0.891 nan 8.210 nan 0.000 0.562 10 I N 4.607 125.096 120.570 -0.135 0.000 4.323 10 I HA 0.319 4.492 4.170 0.005 0.000 0.328 10 I C 0.151 176.217 176.117 -0.084 0.000 1.310 10 I CA -0.316 60.946 61.300 -0.062 0.000 1.186 10 I CB 0.164 38.161 38.000 -0.005 0.000 1.130 10 I HN 0.512 nan 8.210 nan 0.000 0.411 11 R N 0.549 120.963 120.500 -0.144 0.000 2.692 11 R HA 0.727 5.069 4.340 0.005 0.000 0.269 11 R C -1.330 174.880 176.300 -0.149 0.000 1.030 11 R CA -0.675 55.358 56.100 -0.113 0.000 0.882 11 R CB 1.478 31.739 30.300 -0.066 0.000 1.250 11 R HN 0.004 nan 8.270 nan 0.000 0.465 12 S N 0.132 115.775 115.700 -0.094 0.000 2.566 12 S HA 0.366 4.838 4.470 0.005 0.000 0.273 12 S C -1.756 172.833 174.600 -0.019 0.000 1.157 12 S CA -0.627 57.525 58.200 -0.079 0.000 0.938 12 S CB 1.445 64.586 63.200 -0.098 0.000 1.087 12 S HN 0.718 nan 8.310 nan 0.000 0.474 13 E N 2.801 123.007 120.200 0.010 0.000 2.356 13 E HA 0.570 4.923 4.350 0.005 0.000 0.275 13 E C -0.530 176.111 176.600 0.069 0.000 0.904 13 E CA -0.979 55.442 56.400 0.035 0.000 0.757 13 E CB 0.879 30.591 29.700 0.021 0.000 1.232 13 E HN 0.441 nan 8.360 nan 0.000 0.442 14 N N 0.266 119.009 118.700 0.071 0.000 2.782 14 N HA -0.219 4.524 4.740 0.005 0.000 0.251 14 N C -0.142 175.431 175.510 0.106 0.000 1.101 14 N CA 0.999 54.090 53.050 0.067 0.000 0.764 14 N CB -1.463 37.052 38.487 0.046 0.000 1.122 14 N HN 0.642 nan 8.380 nan 0.000 0.561 15 F N 1.412 121.358 119.950 -0.006 0.000 2.084 15 F HA -0.035 4.494 4.527 0.003 0.000 0.296 15 F C 2.317 178.115 175.800 -0.003 0.000 1.111 15 F CA 2.238 60.235 58.000 -0.005 0.000 1.224 15 F CB -0.228 38.767 39.000 -0.007 0.000 0.991 15 F HN 0.239 nan 8.300 nan 0.000 0.471 16 E N -0.198 119.934 120.200 -0.113 0.000 2.106 16 E HA -0.191 4.162 4.350 0.005 0.000 0.192 16 E C 2.040 178.529 176.600 -0.186 0.000 0.984 16 E CA 1.188 57.439 56.400 -0.248 0.000 0.806 16 E CB -0.086 29.568 29.700 -0.077 0.000 0.750 16 E HN 0.422 nan 8.360 nan 0.000 0.458 17 E N 0.654 120.799 120.200 -0.092 0.000 2.110 17 E HA -0.203 4.150 4.350 0.005 0.000 0.193 17 E C 2.222 178.771 176.600 -0.084 0.000 0.988 17 E CA 0.609 56.969 56.400 -0.066 0.000 0.804 17 E CB -0.330 29.355 29.700 -0.026 0.000 0.745 17 E HN 0.281 nan 8.360 nan 0.000 0.458 18 L N 1.068 122.232 121.223 -0.097 0.000 1.989 18 L HA -0.181 4.162 4.340 0.005 0.000 0.211 18 L C 2.341 179.125 176.870 -0.144 0.000 1.071 18 L CA 1.526 56.309 54.840 -0.094 0.000 0.749 18 L CB -0.603 41.421 42.059 -0.058 0.000 0.890 18 L HN 0.060 nan 8.230 nan 0.000 0.431 19 L N -0.444 120.621 121.223 -0.264 0.000 2.043 19 L HA -0.290 4.052 4.340 0.005 0.000 0.212 19 L C 2.703 179.486 176.870 -0.145 0.000 1.075 19 L CA 1.917 56.614 54.840 -0.239 0.000 0.752 19 L CB -0.753 41.087 42.059 -0.365 0.000 0.891 19 L HN 0.372 nan 8.230 nan 0.000 0.432 20 K N 0.237 120.559 120.400 -0.130 0.000 2.063 20 K HA -0.176 4.147 4.320 0.005 0.000 0.208 20 K C 1.949 178.511 176.600 -0.062 0.000 1.048 20 K CA 1.858 58.095 56.287 -0.084 0.000 0.928 20 K CB -0.027 32.431 32.500 -0.069 0.000 0.713 20 K HN 0.338 nan 8.250 nan 0.000 0.442 21 V N -1.065 118.814 119.914 -0.059 0.000 3.041 21 V HA -0.032 4.091 4.120 0.005 0.000 0.260 21 V C 1.647 177.716 176.094 -0.041 0.000 1.105 21 V CA 1.037 63.312 62.300 -0.042 0.000 1.125 21 V CB -0.395 31.407 31.823 -0.034 0.000 0.730 21 V HN 0.184 nan 8.190 nan 0.000 0.479 22 L N 1.329 122.521 121.223 -0.051 0.000 2.554 22 L HA 0.393 4.735 4.340 0.005 0.000 0.226 22 L C 1.976 178.821 176.870 -0.041 0.000 1.137 22 L CA 0.921 55.734 54.840 -0.044 0.000 0.863 22 L CB -0.498 41.531 42.059 -0.050 0.000 0.985 22 L HN 0.639 nan 8.230 nan 0.000 0.451 23 G N -0.231 108.542 108.800 -0.044 0.000 2.141 23 G HA2 -0.235 3.728 3.960 0.005 0.000 0.231 23 G HA3 -0.235 3.728 3.960 0.005 0.000 0.231 23 G C 0.217 175.093 174.900 -0.040 0.000 0.984 23 G CA -0.051 45.027 45.100 -0.037 0.000 0.660 23 G HN 0.068 nan 8.290 nan 0.000 0.525 24 V N 3.125 123.007 119.914 -0.053 0.000 2.529 24 V HA 0.214 4.336 4.120 0.005 0.000 0.292 24 V C 1.315 177.381 176.094 -0.048 0.000 1.028 24 V CA -0.143 62.125 62.300 -0.054 0.000 1.074 24 V CB 0.419 32.196 31.823 -0.076 0.000 0.958 24 V HN 0.665 nan 8.190 nan 0.000 0.481 25 N N 4.121 122.801 118.700 -0.034 0.000 2.371 25 N HA 0.056 4.799 4.740 0.005 0.000 0.243 25 N C 1.022 176.514 175.510 -0.029 0.000 1.287 25 N CA -0.448 52.586 53.050 -0.028 0.000 0.911 25 N CB 1.627 40.102 38.487 -0.019 0.000 1.142 25 N HN 0.355 nan 8.380 nan 0.000 0.451 26 V N 1.093 120.993 119.914 -0.024 0.000 2.515 26 V HA -0.198 3.924 4.120 0.005 0.000 0.250 26 V C 2.395 178.480 176.094 -0.015 0.000 1.058 26 V CA 1.265 63.551 62.300 -0.022 0.000 1.064 26 V CB -0.676 31.136 31.823 -0.017 0.000 0.675 26 V HN 0.735 nan 8.190 nan 0.000 0.461 27 M N -0.401 119.193 119.600 -0.011 0.000 2.067 27 M HA -0.148 4.335 4.480 0.005 0.000 0.260 27 M C 2.080 178.378 176.300 -0.003 0.000 1.069 27 M CA 2.194 57.491 55.300 -0.004 0.000 1.117 27 M CB -0.779 31.819 32.600 -0.003 0.000 1.334 27 M HN 0.374 nan 8.290 nan 0.000 0.407 28 L N -0.635 120.583 121.223 -0.008 0.000 2.141 28 L HA -0.207 4.136 4.340 0.005 0.000 0.209 28 L C 2.584 179.447 176.870 -0.011 0.000 1.094 28 L CA 0.922 55.759 54.840 -0.006 0.000 0.763 28 L CB -0.646 41.406 42.059 -0.012 0.000 0.908 28 L HN 0.341 nan 8.230 nan 0.000 0.437 29 R N 0.042 120.524 120.500 -0.030 0.000 2.081 29 R HA -0.117 4.226 4.340 0.005 0.000 0.235 29 R C 2.253 178.552 176.300 -0.001 0.000 1.131 29 R CA 0.917 56.988 56.100 -0.049 0.000 0.960 29 R CB -0.181 30.073 30.300 -0.077 0.000 0.856 29 R HN 0.229 nan 8.270 nan 0.000 0.436 30 K N 0.638 121.042 120.400 0.007 0.000 2.148 30 K HA -0.021 4.301 4.320 0.005 0.000 0.204 30 K C 2.043 178.667 176.600 0.040 0.000 1.050 30 K CA 0.771 57.074 56.287 0.027 0.000 0.942 30 K CB -0.153 32.357 32.500 0.017 0.000 0.724 30 K HN 0.193 nan 8.250 nan 0.000 0.446 31 I N 1.174 121.763 120.570 0.032 0.000 2.226 31 I HA -0.209 3.964 4.170 0.005 0.000 0.245 31 I C 2.320 178.476 176.117 0.064 0.000 1.100 31 I CA 1.121 62.444 61.300 0.039 0.000 1.374 31 I CB -1.073 36.944 38.000 0.028 0.000 1.057 31 I HN 0.008 nan 8.210 nan 0.000 0.413 32 A N 0.578 123.447 122.820 0.082 0.000 1.933 32 A HA -0.133 4.190 4.320 0.005 0.000 0.218 32 A C 2.524 180.253 177.584 0.241 0.000 1.175 32 A CA 1.552 53.684 52.037 0.159 0.000 0.628 32 A CB -0.886 18.207 19.000 0.155 0.000 0.814 32 A HN 0.245 nan 8.150 nan 0.000 0.444 33 V N -0.215 119.831 119.914 0.220 0.000 2.343 33 V HA -0.239 3.883 4.120 0.005 0.000 0.247 33 V C 3.052 179.208 176.094 0.103 0.000 1.051 33 V CA 1.894 64.325 62.300 0.218 0.000 1.036 33 V CB -1.130 30.787 31.823 0.158 0.000 0.654 33 V HN 0.622 nan 8.190 nan 0.000 0.451 34 A N 0.034 122.898 122.820 0.074 0.000 1.877 34 A HA -0.100 4.223 4.320 0.005 0.000 0.216 34 A C 2.291 179.896 177.584 0.035 0.000 1.186 34 A CA 1.954 54.017 52.037 0.043 0.000 0.620 34 A CB -0.729 18.293 19.000 0.036 0.000 0.822 34 A HN 0.596 nan 8.150 nan 0.000 0.443 35 A N -1.038 121.810 122.820 0.047 0.000 2.209 35 A HA 0.439 4.762 4.320 0.005 0.000 0.212 35 A C 1.786 179.378 177.584 0.012 0.000 1.158 35 A CA 1.233 53.290 52.037 0.034 0.000 0.742 35 A CB -0.505 18.522 19.000 0.046 0.000 0.790 35 A HN 1.039 nan 8.150 nan 0.000 0.472 36 A N -0.494 122.324 122.820 -0.004 0.000 2.465 36 A HA 0.479 4.802 4.320 0.005 0.000 0.255 36 A C 0.734 178.264 177.584 -0.089 0.000 1.274 36 A CA -0.097 51.881 52.037 -0.099 0.000 0.920 36 A CB -0.176 18.659 19.000 -0.275 0.000 1.033 36 A HN 0.219 nan 8.150 nan 0.000 0.516 37 S N 1.333 117.011 115.700 -0.036 0.000 2.549 37 S HA 0.270 4.743 4.470 0.005 0.000 0.283 37 S C 0.217 174.803 174.600 -0.023 0.000 1.320 37 S CA -0.127 58.057 58.200 -0.027 0.000 1.058 37 S CB 0.186 63.382 63.200 -0.007 0.000 0.882 37 S HN 0.507 nan 8.310 nan 0.000 0.498 38 K N 0.682 121.068 120.400 -0.023 0.000 3.653 38 K HA -0.141 4.182 4.320 0.005 0.000 0.275 38 K C -2.549 174.058 176.600 0.012 0.000 0.962 38 K CA 0.193 56.478 56.287 -0.004 0.000 0.773 38 K CB -1.507 30.997 32.500 0.006 0.000 1.463 38 K HN 0.467 nan 8.250 nan 0.000 0.450 39 P HA 0.274 nan 4.420 nan 0.000 0.278 39 P C -0.863 176.523 177.300 0.143 0.000 1.238 39 P CA -0.306 62.825 63.100 0.050 0.000 0.794 39 P CB 1.624 33.346 31.700 0.036 0.000 0.955 40 A N 2.517 125.407 122.820 0.116 0.000 2.435 40 A HA 0.643 4.966 4.320 0.005 0.000 0.304 40 A C -1.117 176.506 177.584 0.064 0.000 1.064 40 A CA -0.677 51.443 52.037 0.139 0.000 0.727 40 A CB 1.619 20.674 19.000 0.093 0.000 1.284 40 A HN 0.301 nan 8.150 nan 0.000 0.415 41 V N 1.899 121.831 119.914 0.031 0.000 2.443 41 V HA 0.382 4.504 4.120 0.005 0.000 0.293 41 V C -0.162 175.988 176.094 0.094 0.000 1.021 41 V CA -0.439 61.824 62.300 -0.062 0.000 0.848 41 V CB 1.409 33.018 31.823 -0.356 0.000 0.998 41 V HN 0.961 nan 8.190 nan 0.000 0.424 42 E N 5.158 125.393 120.200 0.058 0.000 2.146 42 E HA 0.596 4.949 4.350 0.005 0.000 0.282 42 E C -1.257 175.416 176.600 0.121 0.000 0.989 42 E CA -0.483 55.993 56.400 0.126 0.000 0.799 42 E CB 1.197 30.964 29.700 0.112 0.000 1.088 42 E HN 0.640 nan 8.360 nan 0.000 0.397 43 I N 3.281 124.004 120.570 0.255 0.000 2.433 43 I HA 0.374 4.547 4.170 0.005 0.000 0.292 43 I C -0.080 176.191 176.117 0.257 0.000 1.001 43 I CA -0.632 60.818 61.300 0.250 0.000 1.119 43 I CB 1.737 39.957 38.000 0.367 0.000 1.289 43 I HN 0.440 nan 8.210 nan 0.000 0.438 44 K N 5.762 126.307 120.400 0.242 0.000 2.394 44 K HA 0.517 4.840 4.320 0.005 0.000 0.260 44 K C -0.777 175.801 176.600 -0.036 0.000 0.967 44 K CA -0.742 55.626 56.287 0.134 0.000 0.855 44 K CB 1.706 34.285 32.500 0.131 0.000 1.101 44 K HN 0.698 nan 8.250 nan 0.000 0.433 45 Q N 1.637 121.361 119.800 -0.126 0.000 2.307 45 Q HA 0.305 4.648 4.340 0.005 0.000 0.262 45 Q C -1.041 174.783 176.000 -0.293 0.000 0.961 45 Q CA -0.335 55.188 55.803 -0.467 0.000 0.882 45 Q CB 1.120 29.583 28.738 -0.458 0.000 1.264 45 Q HN 0.734 nan 8.270 nan 0.000 0.446 46 E N 3.638 123.638 120.200 -0.335 0.000 2.593 46 E HA 0.332 4.685 4.350 0.005 0.000 0.232 46 E C 0.173 176.683 176.600 -0.150 0.000 1.026 46 E CA -0.110 56.185 56.400 -0.175 0.000 0.772 46 E CB 1.232 30.857 29.700 -0.125 0.000 1.310 46 E HN 1.035 nan 8.360 nan 0.000 0.413 47 G N 3.729 112.473 108.800 -0.095 0.000 2.565 47 G HA2 -0.357 3.606 3.960 0.005 0.000 0.295 47 G HA3 -0.357 3.606 3.960 0.005 0.000 0.295 47 G C 0.420 175.368 174.900 0.079 0.000 1.165 47 G CA 0.353 45.457 45.100 0.007 0.000 0.977 47 G HN 0.538 nan 8.290 nan 0.000 0.546 48 D N 1.515 122.018 120.400 0.170 0.000 2.339 48 D HA 0.291 4.933 4.640 0.005 0.000 0.217 48 D C 0.820 177.257 176.300 0.228 0.000 1.050 48 D CA 0.974 55.192 54.000 0.364 0.000 0.856 48 D CB 0.188 41.205 40.800 0.361 0.000 0.922 48 D HN 0.314 nan 8.370 nan 0.000 0.518 49 T N 0.545 115.065 114.554 -0.056 0.000 2.771 49 T HA 0.422 4.774 4.350 0.005 0.000 0.281 49 T C -0.421 174.032 174.700 -0.411 0.000 0.982 49 T CA -0.388 61.637 62.100 -0.125 0.000 0.978 49 T CB 0.833 69.639 68.868 -0.103 0.000 0.930 49 T HN -0.220 nan 8.240 nan 0.000 0.447 50 F N 2.338 121.938 119.950 -0.584 0.000 2.532 50 F HA 0.514 5.043 4.527 0.004 0.000 0.321 50 F C -0.427 175.091 175.800 -0.471 0.000 1.089 50 F CA -1.315 56.306 58.000 -0.631 0.000 0.926 50 F CB 1.482 39.730 39.000 -1.253 0.000 1.168 50 F HN 0.526 nan 8.300 nan 0.000 0.459 51 Y N 4.388 124.578 120.300 -0.183 0.000 2.341 51 Y HA 0.757 5.309 4.550 0.004 0.000 0.338 51 Y C -1.348 174.538 175.900 -0.024 0.000 0.965 51 Y CA -1.146 56.890 58.100 -0.107 0.000 1.108 51 Y CB 0.902 39.315 38.460 -0.080 0.000 1.180 51 Y HN 0.460 nan 8.280 nan 0.000 0.458 52 I N 7.189 127.407 120.570 -0.586 0.000 2.447 52 I HA 0.368 4.541 4.170 0.005 0.000 0.287 52 I C -1.092 174.659 176.117 -0.610 0.000 1.023 52 I CA -0.941 60.089 61.300 -0.450 0.000 1.083 52 I CB 1.959 39.850 38.000 -0.183 0.000 1.245 52 I HN 0.551 nan 8.210 nan 0.000 0.434 53 K N 4.660 124.743 120.400 -0.528 0.000 2.323 53 K HA 0.573 4.896 4.320 0.005 0.000 0.259 53 K C -1.039 175.463 176.600 -0.164 0.000 0.947 53 K CA -0.281 55.803 56.287 -0.339 0.000 0.819 53 K CB 1.743 34.118 32.500 -0.207 0.000 1.109 53 K HN 0.516 nan 8.250 nan 0.000 0.429 54 T N 2.258 116.738 114.554 -0.124 0.000 2.770 54 T HA 0.334 4.687 4.350 0.005 0.000 0.283 54 T C -0.953 173.722 174.700 -0.042 0.000 0.988 54 T CA -0.503 61.545 62.100 -0.087 0.000 0.957 54 T CB 1.410 70.214 68.868 -0.107 0.000 0.930 54 T HN 0.452 nan 8.240 nan 0.000 0.443 55 S N 2.166 117.858 115.700 -0.014 0.000 2.513 55 S HA 0.809 5.282 4.470 0.005 0.000 0.299 55 S C 0.312 174.915 174.600 0.005 0.000 1.087 55 S CA -0.846 57.354 58.200 0.001 0.000 1.012 55 S CB 1.679 64.888 63.200 0.015 0.000 1.044 55 S HN 0.906 nan 8.310 nan 0.000 0.485 56 T N -1.794 112.760 114.554 0.001 0.000 2.773 56 T HA 0.434 4.787 4.350 0.005 0.000 0.278 56 T C 1.438 176.141 174.700 0.005 0.000 1.011 56 T CA -0.088 62.011 62.100 -0.001 0.000 1.014 56 T CB 0.476 69.335 68.868 -0.015 0.000 1.293 56 T HN 0.502 nan 8.240 nan 0.000 0.554 57 T N -1.039 113.517 114.554 0.004 0.000 2.929 57 T HA -0.054 4.299 4.350 0.005 0.000 0.271 57 T C 1.676 176.382 174.700 0.009 0.000 1.085 57 T CA 1.398 63.503 62.100 0.007 0.000 1.125 57 T CB -0.679 68.193 68.868 0.007 0.000 0.874 57 T HN 0.498 nan 8.240 nan 0.000 0.494 58 V N -0.727 119.192 119.914 0.009 0.000 3.523 58 V HA 0.567 4.689 4.120 0.005 0.000 0.255 58 V C 1.268 177.369 176.094 0.012 0.000 1.226 58 V CA 0.368 62.675 62.300 0.011 0.000 1.092 58 V CB -0.940 30.891 31.823 0.014 0.000 0.817 58 V HN 0.842 nan 8.190 nan 0.000 0.458 59 R N -0.796 119.710 120.500 0.010 0.000 2.710 59 R HA 0.778 5.121 4.340 0.005 0.000 0.270 59 R C -0.770 175.535 176.300 0.008 0.000 1.021 59 R CA -0.070 56.037 56.100 0.011 0.000 0.889 59 R CB 0.936 31.244 30.300 0.013 0.000 1.243 59 R HN 0.087 nan 8.270 nan 0.000 0.464 60 T N 1.697 116.258 114.554 0.011 0.000 2.861 60 T HA 0.771 5.124 4.350 0.005 0.000 0.287 60 T C -0.462 174.241 174.700 0.005 0.000 1.003 60 T CA 0.091 62.196 62.100 0.008 0.000 0.977 60 T CB 1.655 70.535 68.868 0.020 0.000 0.996 60 T HN 1.084 nan 8.240 nan 0.000 0.448 61 T N 0.565 115.111 114.554 -0.013 0.000 2.896 61 T HA 0.803 5.156 4.350 0.005 0.000 0.297 61 T C -1.152 173.521 174.700 -0.045 0.000 1.108 61 T CA -0.990 61.102 62.100 -0.013 0.000 1.004 61 T CB 2.339 71.196 68.868 -0.017 0.000 1.159 61 T HN 0.502 nan 8.240 nan 0.000 0.499 62 E N 0.585 120.767 120.200 -0.030 0.000 2.331 62 E HA 0.634 4.987 4.350 0.005 0.000 0.275 62 E C -0.852 175.730 176.600 -0.030 0.000 0.895 62 E CA -0.952 55.396 56.400 -0.086 0.000 0.753 62 E CB 2.507 32.220 29.700 0.022 0.000 1.216 62 E HN 0.828 nan 8.360 nan 0.000 0.434 63 I N -0.903 119.619 120.570 -0.081 0.000 2.892 63 I HA 0.635 4.808 4.170 0.005 0.000 0.306 63 I C -0.891 175.225 176.117 -0.002 0.000 1.078 63 I CA -0.901 60.421 61.300 0.036 0.000 1.032 63 I CB 2.248 40.340 38.000 0.152 0.000 1.229 63 I HN 0.253 nan 8.210 nan 0.000 0.435 64 N N 3.284 121.993 118.700 0.014 0.000 2.310 64 N HA 0.654 5.396 4.740 0.005 0.000 0.292 64 N C -1.617 173.794 175.510 -0.166 0.000 1.049 64 N CA -0.255 52.763 53.050 -0.053 0.000 0.849 64 N CB 2.858 41.372 38.487 0.045 0.000 1.532 64 N HN 0.706 nan 8.380 nan 0.000 0.479 65 F N -0.760 119.008 119.950 -0.304 0.000 2.741 65 F HA 0.581 5.111 4.527 0.004 0.000 0.313 65 F C -1.201 174.522 175.800 -0.128 0.000 1.153 65 F CA -1.106 56.624 58.000 -0.450 0.000 0.931 65 F CB 1.570 39.852 39.000 -1.196 0.000 1.335 65 F HN 0.110 nan 8.300 nan 0.000 0.460 66 K N 1.652 122.180 120.400 0.212 0.000 2.324 66 K HA 0.680 5.002 4.320 0.005 0.000 0.253 66 K C -1.445 175.350 176.600 0.325 0.000 0.932 66 K CA -0.906 55.510 56.287 0.216 0.000 0.799 66 K CB 2.268 34.846 32.500 0.130 0.000 1.154 66 K HN 0.732 nan 8.250 nan 0.000 0.425 67 V N 3.348 123.434 119.914 0.288 0.000 2.617 67 V HA 0.119 4.242 4.120 0.005 0.000 0.304 67 V C 1.359 177.509 176.094 0.093 0.000 1.040 67 V CA 1.820 64.183 62.300 0.105 0.000 1.149 67 V CB 0.612 32.420 31.823 -0.025 0.000 0.914 67 V HN 1.162 nan 8.190 nan 0.000 0.487 68 G N 3.805 112.621 108.800 0.028 0.000 2.176 68 G HA2 -0.195 3.768 3.960 0.005 0.000 0.253 68 G HA3 -0.195 3.768 3.960 0.005 0.000 0.253 68 G C -0.004 174.932 174.900 0.060 0.000 0.979 68 G CA 0.177 45.298 45.100 0.036 0.000 0.641 68 G HN 0.690 nan 8.290 nan 0.000 0.530 69 E N 0.674 120.939 120.200 0.107 0.000 2.187 69 E HA 0.414 4.767 4.350 0.005 0.000 0.268 69 E C -0.281 176.428 176.600 0.181 0.000 0.896 69 E CA -0.714 55.759 56.400 0.122 0.000 0.766 69 E CB 1.671 31.452 29.700 0.134 0.000 1.142 69 E HN 0.464 nan 8.360 nan 0.000 0.408 70 E N 2.049 122.317 120.200 0.113 0.000 2.415 70 E HA 0.171 4.523 4.350 0.005 0.000 0.262 70 E C -0.651 176.087 176.600 0.230 0.000 1.038 70 E CA 0.364 56.814 56.400 0.084 0.000 0.921 70 E CB 0.420 30.119 29.700 -0.002 0.000 0.950 70 E HN 0.278 nan 8.360 nan 0.000 0.438 71 F N -0.980 118.969 119.950 -0.002 0.000 2.692 71 F HA 0.501 5.030 4.527 0.004 0.000 0.320 71 F C -0.751 175.061 175.800 0.020 0.000 1.123 71 F CA -1.284 56.738 58.000 0.036 0.000 0.961 71 F CB 1.049 40.106 39.000 0.096 0.000 1.383 71 F HN 0.237 nan 8.300 nan 0.000 0.483 72 E N 0.809 121.085 120.200 0.126 0.000 2.166 72 E HA 0.449 4.801 4.350 0.005 0.000 0.275 72 E C -1.048 175.602 176.600 0.083 0.000 0.941 72 E CA -0.346 56.053 56.400 -0.002 0.000 0.784 72 E CB 1.703 31.431 29.700 0.046 0.000 1.115 72 E HN 0.866 nan 8.360 nan 0.000 0.399 73 E N 3.007 123.192 120.200 -0.025 0.000 2.245 73 E HA 0.342 4.694 4.350 0.005 0.000 0.199 73 E C -0.800 175.813 176.600 0.021 0.000 0.951 73 E CA -0.872 55.570 56.400 0.069 0.000 0.866 73 E CB 1.106 30.901 29.700 0.158 0.000 2.026 73 E HN 0.333 nan 8.360 nan 0.000 0.436 74 Q N 0.622 120.443 119.800 0.035 0.000 2.387 74 Q HA 0.362 4.705 4.340 0.005 0.000 0.273 74 Q C -0.770 175.246 176.000 0.027 0.000 1.089 74 Q CA -0.870 54.945 55.803 0.020 0.000 0.824 74 Q CB 2.295 31.048 28.738 0.025 0.000 1.367 74 Q HN 0.695 nan 8.270 nan 0.000 0.443 75 T N -2.376 112.190 114.554 0.019 0.000 2.748 75 T HA 0.021 4.374 4.350 0.005 0.000 0.304 75 T C 1.122 175.845 174.700 0.038 0.000 1.041 75 T CA -0.487 61.632 62.100 0.032 0.000 1.033 75 T CB 0.687 69.563 68.868 0.014 0.000 0.995 75 T HN 0.411 nan 8.240 nan 0.000 0.536 76 V N 1.237 121.182 119.914 0.052 0.000 2.594 76 V HA -0.103 4.020 4.120 0.005 0.000 0.253 76 V C 1.908 178.030 176.094 0.047 0.000 1.069 76 V CA 2.412 64.753 62.300 0.069 0.000 1.082 76 V CB -0.999 30.881 31.823 0.095 0.000 0.680 76 V HN 1.034 nan 8.190 nan 0.000 0.469 77 D N -1.124 119.284 120.400 0.012 0.000 2.328 77 D HA 0.207 4.850 4.640 0.005 0.000 0.221 77 D C 1.383 177.685 176.300 0.004 0.000 1.072 77 D CA 0.873 54.869 54.000 -0.007 0.000 0.850 77 D CB 0.332 41.115 40.800 -0.029 0.000 0.922 77 D HN 0.646 nan 8.370 nan 0.000 0.516 78 G N 0.753 109.561 108.800 0.014 0.000 2.163 78 G HA2 -0.253 3.710 3.960 0.005 0.000 0.213 78 G HA3 -0.253 3.710 3.960 0.005 0.000 0.213 78 G C 0.109 175.014 174.900 0.008 0.000 0.991 78 G CA -0.501 44.608 45.100 0.015 0.000 0.653 78 G HN 0.376 nan 8.290 nan 0.000 0.518 79 R N 0.925 121.426 120.500 0.003 0.000 2.308 79 R HA 0.441 4.784 4.340 0.005 0.000 0.305 79 R C -2.524 173.773 176.300 -0.006 0.000 1.053 79 R CA -1.719 54.379 56.100 -0.004 0.000 0.957 79 R CB 0.732 31.026 30.300 -0.010 0.000 1.022 79 R HN 0.080 nan 8.270 nan 0.000 0.461 80 P HA -0.040 nan 4.420 nan 0.000 0.265 80 P C -0.653 176.629 177.300 -0.030 0.000 1.193 80 P CA -0.180 62.913 63.100 -0.012 0.000 0.765 80 P CB 0.484 32.180 31.700 -0.008 0.000 0.823 81 C N 1.583 120.854 119.300 -0.048 0.000 3.090 81 C HA 0.594 5.056 4.460 0.005 0.000 0.305 81 C C -0.825 174.084 174.990 -0.136 0.000 1.292 81 C CA -1.184 57.784 59.018 -0.083 0.000 1.482 81 C CB 1.673 29.364 27.740 -0.081 0.000 1.897 81 C HN 0.385 nan 8.230 nan 0.000 0.469 82 K N 1.868 122.172 120.400 -0.160 0.000 2.156 82 K HA 0.671 4.993 4.320 0.005 0.000 0.271 82 K C -0.276 176.116 176.600 -0.347 0.000 0.995 82 K CA 0.115 56.263 56.287 -0.232 0.000 0.890 82 K CB 1.847 34.253 32.500 -0.156 0.000 1.073 82 K HN 0.815 nan 8.250 nan 0.000 0.454 83 S N 1.808 117.139 115.700 -0.615 0.000 2.566 83 S HA 0.610 5.082 4.470 0.005 0.000 0.298 83 S C -1.541 172.673 174.600 -0.645 0.000 1.083 83 S CA -0.771 56.985 58.200 -0.740 0.000 0.978 83 S CB 1.386 63.899 63.200 -1.144 0.000 1.073 83 S HN 0.433 nan 8.310 nan 0.000 0.491 84 L N 2.674 123.629 121.223 -0.447 0.000 2.528 84 L HA 0.622 4.965 4.340 0.005 0.000 0.267 84 L C -1.528 175.127 176.870 -0.358 0.000 0.961 84 L CA -0.347 54.333 54.840 -0.267 0.000 0.866 84 L CB 1.449 43.390 42.059 -0.197 0.000 1.248 84 L HN 0.457 nan 8.230 nan 0.000 0.404 85 V N 4.873 124.582 119.914 -0.342 0.000 2.481 85 V HA 0.599 4.722 4.120 0.005 0.000 0.286 85 V C -0.088 175.766 176.094 -0.400 0.000 1.042 85 V CA -0.612 61.361 62.300 -0.546 0.000 0.928 85 V CB 1.655 33.007 31.823 -0.785 0.000 0.986 85 V HN 0.718 nan 8.190 nan 0.000 0.462 86 K N 2.724 122.872 120.400 -0.419 0.000 2.426 86 K HA 0.404 4.727 4.320 0.005 0.000 0.251 86 K C -1.456 174.954 176.600 -0.317 0.000 0.941 86 K CA -0.690 55.426 56.287 -0.286 0.000 0.808 86 K CB 2.307 34.721 32.500 -0.143 0.000 1.265 86 K HN 0.566 nan 8.250 nan 0.000 0.432 87 W N 2.365 123.644 121.300 -0.034 0.000 2.308 87 W HA 0.017 4.680 4.660 0.006 0.000 0.324 87 W C 1.417 177.929 176.519 -0.011 0.000 1.387 87 W CA 0.244 57.586 57.345 -0.006 0.000 1.250 87 W CB 0.417 29.900 29.460 0.039 0.000 1.257 87 W HN 0.765 nan 8.180 nan 0.000 0.554 88 E N 1.791 122.148 120.200 0.263 0.000 2.340 88 E HA -0.020 4.333 4.350 0.005 0.000 0.194 88 E C 0.622 177.325 176.600 0.172 0.000 0.996 88 E CA 0.955 57.452 56.400 0.162 0.000 0.869 88 E CB 0.412 30.168 29.700 0.092 0.000 0.835 88 E HN 0.411 nan 8.360 nan 0.000 0.493 89 S N -1.397 114.443 115.700 0.233 0.000 2.694 89 S HA 0.117 4.589 4.470 0.005 0.000 0.273 89 S C 0.442 175.127 174.600 0.142 0.000 1.180 89 S CA -0.487 57.803 58.200 0.149 0.000 0.864 89 S CB 0.901 64.174 63.200 0.122 0.000 1.198 89 S HN 0.002 nan 8.310 nan 0.000 0.499 90 E N 0.677 120.904 120.200 0.044 0.000 2.204 90 E HA 0.039 4.392 4.350 0.005 0.000 0.195 90 E C 1.015 177.645 176.600 0.050 0.000 0.990 90 E CA 1.587 57.955 56.400 -0.053 0.000 0.821 90 E CB -0.124 29.548 29.700 -0.045 0.000 0.750 90 E HN 0.551 nan 8.360 nan 0.000 0.477 91 N N -0.518 118.299 118.700 0.194 0.000 2.177 91 N HA 0.067 4.809 4.740 0.005 0.000 0.218 91 N C -0.616 175.190 175.510 0.495 0.000 1.182 91 N CA 0.010 53.230 53.050 0.283 0.000 0.882 91 N CB 0.965 39.528 38.487 0.128 0.000 1.052 91 N HN -0.074 nan 8.380 nan 0.000 0.519 92 K N 1.720 122.433 120.400 0.523 0.000 2.501 92 K HA 0.364 4.687 4.320 0.005 0.000 0.252 92 K C -1.155 175.663 176.600 0.362 0.000 0.934 92 K CA -0.559 55.988 56.287 0.433 0.000 0.797 92 K CB 1.861 34.506 32.500 0.243 0.000 1.270 92 K HN -0.054 nan 8.250 nan 0.000 0.431 93 M N 2.145 121.798 119.600 0.088 0.000 2.664 93 M HA 0.653 5.135 4.480 0.005 0.000 0.314 93 M C -1.483 174.661 176.300 -0.261 0.000 1.200 93 M CA -0.982 54.165 55.300 -0.255 0.000 0.916 93 M CB 2.122 34.282 32.600 -0.734 0.000 1.717 93 M HN 0.299 nan 8.290 nan 0.000 0.470 94 V N 1.678 121.358 119.914 -0.390 0.000 2.686 94 V HA 0.658 4.781 4.120 0.005 0.000 0.306 94 V C -1.776 173.916 176.094 -0.669 0.000 1.065 94 V CA -0.447 61.610 62.300 -0.406 0.000 0.894 94 V CB 1.817 33.503 31.823 -0.228 0.000 1.004 94 V HN 1.129 nan 8.190 nan 0.000 0.424 95 C N 6.974 125.693 119.300 -0.968 0.000 2.319 95 C HA 0.730 5.193 4.460 0.005 0.000 0.323 95 C C -0.358 174.194 174.990 -0.731 0.000 1.277 95 C CA -0.444 57.901 59.018 -1.122 0.000 1.517 95 C CB 0.773 27.164 27.740 -2.248 0.000 2.206 95 C HN 0.946 nan 8.230 nan 0.000 0.486 96 E N 4.098 124.004 120.200 -0.491 0.000 2.216 96 E HA 0.358 4.711 4.350 0.005 0.000 0.279 96 E C -0.654 175.760 176.600 -0.310 0.000 0.997 96 E CA -0.111 56.092 56.400 -0.328 0.000 0.817 96 E CB 1.597 31.157 29.700 -0.233 0.000 1.096 96 E HN 0.731 nan 8.360 nan 0.000 0.393 97 Q N 1.734 121.398 119.800 -0.227 0.000 2.306 97 Q HA 0.413 4.756 4.340 0.005 0.000 0.265 97 Q C -0.450 175.466 176.000 -0.140 0.000 1.022 97 Q CA -0.984 54.706 55.803 -0.188 0.000 0.853 97 Q CB 2.015 30.681 28.738 -0.120 0.000 1.327 97 Q HN 0.219 nan 8.270 nan 0.000 0.449 98 K N 2.251 122.569 120.400 -0.137 0.000 2.507 98 K HA 0.405 4.728 4.320 0.005 0.000 0.251 98 K C -0.799 175.750 176.600 -0.086 0.000 0.943 98 K CA -0.661 55.566 56.287 -0.100 0.000 0.794 98 K CB 1.447 33.889 32.500 -0.097 0.000 1.188 98 K HN 0.541 nan 8.250 nan 0.000 0.428 99 L N 3.278 124.463 121.223 -0.063 0.000 2.514 99 L HA -0.010 4.333 4.340 0.005 0.000 0.280 99 L C 1.858 178.699 176.870 -0.049 0.000 1.223 99 L CA -0.166 54.643 54.840 -0.051 0.000 0.864 99 L CB 0.104 42.140 42.059 -0.038 0.000 1.118 99 L HN 0.548 nan 8.230 nan 0.000 0.494 100 L N 2.360 123.557 121.223 -0.043 0.000 2.056 100 L HA -0.104 4.238 4.340 0.005 0.000 0.207 100 L C 1.139 177.993 176.870 -0.027 0.000 1.078 100 L CA 1.484 56.303 54.840 -0.035 0.000 0.749 100 L CB -0.603 41.440 42.059 -0.027 0.000 0.901 100 L HN 0.746 nan 8.230 nan 0.000 0.433 101 K N 0.364 120.750 120.400 -0.024 0.000 2.507 101 K HA 0.616 4.939 4.320 0.005 0.000 0.251 101 K C -0.142 176.446 176.600 -0.020 0.000 0.943 101 K CA 0.027 56.302 56.287 -0.020 0.000 0.794 101 K CB 1.315 33.806 32.500 -0.015 0.000 1.188 101 K HN 0.320 nan 8.250 nan 0.000 0.428 102 G N 1.058 109.845 108.800 -0.020 0.000 2.408 102 G HA2 0.232 4.195 3.960 0.005 0.000 0.682 102 G HA3 0.232 4.195 3.960 0.005 0.000 0.682 102 G C -1.210 173.676 174.900 -0.023 0.000 1.303 102 G CA -0.283 44.805 45.100 -0.020 0.000 0.966 102 G HN 0.949 nan 8.290 nan 0.000 0.560 103 E N -1.040 119.147 120.200 -0.022 0.000 2.249 103 E HA 0.828 5.180 4.350 0.005 0.000 0.263 103 E C 0.585 177.171 176.600 -0.023 0.000 0.950 103 E CA 0.097 56.483 56.400 -0.024 0.000 0.827 103 E CB 1.897 31.584 29.700 -0.022 0.000 1.220 103 E HN 1.548 nan 8.360 nan 0.000 0.411 104 G N 0.118 108.903 108.800 -0.025 0.000 2.495 104 G HA2 0.479 4.442 3.960 0.005 0.000 0.294 104 G HA3 0.479 4.442 3.960 0.005 0.000 0.294 104 G C -2.643 172.242 174.900 -0.026 0.000 1.397 104 G CA -0.962 44.124 45.100 -0.024 0.000 0.790 104 G HN 0.422 nan 8.290 nan 0.000 0.486 105 P HA 0.270 nan 4.420 nan 0.000 0.270 105 P C -0.609 176.674 177.300 -0.028 0.000 1.223 105 P CA -0.135 62.950 63.100 -0.024 0.000 0.785 105 P CB 0.543 32.230 31.700 -0.022 0.000 0.923 106 K N 0.837 121.219 120.400 -0.029 0.000 2.349 106 K HA 0.313 4.636 4.320 0.005 0.000 0.288 106 K C 0.350 176.932 176.600 -0.031 0.000 1.058 106 K CA -0.131 56.134 56.287 -0.036 0.000 0.953 106 K CB 0.201 32.678 32.500 -0.039 0.000 0.997 106 K HN 0.553 nan 8.250 nan 0.000 0.477 107 T N -0.868 113.665 114.554 -0.035 0.000 2.885 107 T HA 0.607 4.959 4.350 0.005 0.000 0.285 107 T C -0.192 174.485 174.700 -0.038 0.000 1.019 107 T CA -0.854 61.236 62.100 -0.017 0.000 1.010 107 T CB 1.586 70.457 68.868 0.004 0.000 1.022 107 T HN 0.549 nan 8.240 nan 0.000 0.466 108 S N 1.209 116.902 115.700 -0.012 0.000 2.625 108 S HA 0.853 5.326 4.470 0.005 0.000 0.271 108 S C -1.529 173.114 174.600 0.072 0.000 1.161 108 S CA -1.214 56.943 58.200 -0.072 0.000 0.820 108 S CB 1.540 64.665 63.200 -0.124 0.000 1.137 108 S HN 1.216 nan 8.310 nan 0.000 0.470 109 W N 0.090 121.336 121.300 -0.090 0.000 3.062 109 W HA 0.749 5.412 4.660 0.004 0.000 0.336 109 W C -1.447 175.014 176.519 -0.098 0.000 1.224 109 W CA -0.599 56.700 57.345 -0.075 0.000 1.159 109 W CB 0.814 30.232 29.460 -0.071 0.000 1.454 109 W HN 1.084 nan 8.180 nan 0.000 0.569 110 T N -0.634 114.142 114.554 0.370 0.000 2.883 110 T HA 0.799 5.152 4.350 0.005 0.000 0.301 110 T C -1.499 173.389 174.700 0.314 0.000 1.158 110 T CA -0.889 61.333 62.100 0.204 0.000 1.007 110 T CB 2.405 71.320 68.868 0.079 0.000 1.186 110 T HN 0.548 nan 8.240 nan 0.000 0.499 111 L N 0.957 122.316 121.223 0.227 0.000 2.470 111 L HA 0.642 4.984 4.340 0.005 0.000 0.268 111 L C -0.738 176.316 176.870 0.307 0.000 0.964 111 L CA -0.639 54.334 54.840 0.222 0.000 0.839 111 L CB 2.286 44.440 42.059 0.157 0.000 1.276 111 L HN 0.885 nan 8.230 nan 0.000 0.403 112 E N 3.241 123.615 120.200 0.290 0.000 2.256 112 E HA 0.417 4.770 4.350 0.005 0.000 0.268 112 E C -1.810 174.848 176.600 0.096 0.000 0.877 112 E CA -0.883 55.684 56.400 0.279 0.000 0.757 112 E CB 2.605 32.402 29.700 0.162 0.000 1.183 112 E HN 0.385 nan 8.360 nan 0.000 0.418 113 L N 4.735 125.905 121.223 -0.087 0.000 2.257 113 L HA 0.346 4.689 4.340 0.005 0.000 0.290 113 L C 0.041 176.854 176.870 -0.095 0.000 1.044 113 L CA 0.033 54.688 54.840 -0.308 0.000 0.810 113 L CB 1.052 42.632 42.059 -0.798 0.000 1.193 113 L HN 0.689 nan 8.230 nan 0.000 0.425 114 T N 0.575 115.111 114.554 -0.030 0.000 2.788 114 T HA 0.281 4.634 4.350 0.005 0.000 0.280 114 T C 1.317 176.026 174.700 0.015 0.000 0.984 114 T CA 0.173 62.281 62.100 0.012 0.000 0.972 114 T CB 0.390 69.278 68.868 0.033 0.000 1.039 114 T HN 0.625 nan 8.240 nan 0.000 0.530 115 N N 0.181 118.894 118.700 0.022 0.000 2.289 115 N HA -0.096 4.647 4.740 0.005 0.000 0.184 115 N C 1.290 176.817 175.510 0.028 0.000 1.016 115 N CA 1.418 54.480 53.050 0.021 0.000 0.872 115 N CB -0.959 37.540 38.487 0.020 0.000 0.973 115 N HN 0.776 nan 8.380 nan 0.000 0.433 116 D N -1.155 119.268 120.400 0.037 0.000 2.319 116 D HA 0.268 4.911 4.640 0.005 0.000 0.230 116 D C 1.378 177.718 176.300 0.066 0.000 1.094 116 D CA 0.711 54.737 54.000 0.045 0.000 0.856 116 D CB -0.372 40.455 40.800 0.045 0.000 0.915 116 D HN 0.583 nan 8.370 nan 0.000 0.517 117 G N 1.177 110.024 108.800 0.078 0.000 2.179 117 G HA2 -0.312 3.651 3.960 0.005 0.000 0.257 117 G HA3 -0.312 3.651 3.960 0.005 0.000 0.257 117 G C 0.063 175.114 174.900 0.253 0.000 1.010 117 G CA 0.060 45.245 45.100 0.141 0.000 0.736 117 G HN 0.378 nan 8.290 nan 0.000 0.513 118 E N -1.051 119.257 120.200 0.181 0.000 2.283 118 E HA 0.603 4.956 4.350 0.005 0.000 0.271 118 E C -0.281 176.363 176.600 0.075 0.000 1.031 118 E CA -1.013 55.517 56.400 0.216 0.000 0.868 118 E CB 1.816 31.598 29.700 0.137 0.000 1.094 118 E HN 0.172 nan 8.360 nan 0.000 0.401 119 L N 3.173 124.388 121.223 -0.014 0.000 2.265 119 L HA 0.390 4.733 4.340 0.005 0.000 0.289 119 L C -1.175 175.711 176.870 0.026 0.000 1.033 119 L CA -0.073 54.602 54.840 -0.275 0.000 0.814 119 L CB 0.635 42.099 42.059 -0.991 0.000 1.203 119 L HN 0.451 nan 8.230 nan 0.000 0.423 120 I N 4.697 125.289 120.570 0.037 0.000 2.336 120 I HA 0.369 4.541 4.170 0.005 0.000 0.292 120 I C -0.124 176.064 176.117 0.118 0.000 0.991 120 I CA -0.386 60.970 61.300 0.094 0.000 1.227 120 I CB 1.541 39.584 38.000 0.073 0.000 1.366 120 I HN 0.627 nan 8.210 nan 0.000 0.466 121 E N 5.644 125.937 120.200 0.155 0.000 2.171 121 E HA 0.491 4.843 4.350 0.005 0.000 0.271 121 E C -0.943 175.732 176.600 0.125 0.000 0.916 121 E CA -0.557 55.930 56.400 0.146 0.000 0.774 121 E CB 1.547 31.364 29.700 0.194 0.000 1.128 121 E HN 0.668 nan 8.360 nan 0.000 0.403 122 T N 1.619 116.257 114.554 0.140 0.000 2.908 122 T HA 0.664 5.017 4.350 0.005 0.000 0.290 122 T C -0.208 174.590 174.700 0.163 0.000 1.034 122 T CA -0.923 61.251 62.100 0.123 0.000 1.010 122 T CB 1.234 70.160 68.868 0.096 0.000 1.068 122 T HN 0.456 nan 8.240 nan 0.000 0.481 123 M N 1.897 121.580 119.600 0.138 0.000 2.327 123 M HA 0.472 4.954 4.480 0.005 0.000 0.298 123 M C -1.010 175.350 176.300 0.101 0.000 1.065 123 M CA -0.576 54.814 55.300 0.151 0.000 0.916 123 M CB 2.882 35.570 32.600 0.147 0.000 1.630 123 M HN 0.733 nan 8.290 nan 0.000 0.442 124 T N 1.917 116.520 114.554 0.082 0.000 2.861 124 T HA 0.815 5.168 4.350 0.005 0.000 0.287 124 T C -1.081 173.635 174.700 0.026 0.000 1.003 124 T CA -0.733 61.393 62.100 0.043 0.000 0.977 124 T CB 1.786 70.669 68.868 0.026 0.000 0.996 124 T HN 0.708 nan 8.240 nan 0.000 0.448 125 A N 2.968 125.795 122.820 0.011 0.000 2.375 125 A HA 0.695 5.018 4.320 0.005 0.000 0.295 125 A C 0.194 177.773 177.584 -0.008 0.000 1.066 125 A CA -0.596 51.439 52.037 -0.003 0.000 0.722 125 A CB 0.561 19.555 19.000 -0.009 0.000 1.206 125 A HN 0.789 nan 8.150 nan 0.000 0.435 126 D N 1.129 121.522 120.400 -0.013 0.000 4.187 126 D HA -0.249 4.393 4.640 0.005 0.000 0.175 126 D C 0.620 176.914 176.300 -0.010 0.000 0.709 126 D CA 2.526 56.518 54.000 -0.014 0.000 1.055 126 D CB -0.383 40.407 40.800 -0.015 0.000 0.477 126 D HN 0.828 nan 8.370 nan 0.000 0.438 127 D N 0.635 121.030 120.400 -0.008 0.000 2.431 127 D HA 0.139 4.782 4.640 0.005 0.000 0.213 127 D C 0.171 176.470 176.300 -0.001 0.000 1.130 127 D CA -0.011 53.986 54.000 -0.005 0.000 0.834 127 D CB 0.070 40.867 40.800 -0.006 0.000 0.985 127 D HN 0.187 nan 8.370 nan 0.000 0.504 128 V N 1.029 120.942 119.914 -0.002 0.000 2.472 128 V HA 0.350 4.473 4.120 0.005 0.000 0.290 128 V C 0.046 176.148 176.094 0.013 0.000 1.037 128 V CA -0.813 61.488 62.300 0.002 0.000 0.908 128 V CB 2.074 33.893 31.823 -0.006 0.000 0.985 128 V HN -0.041 nan 8.190 nan 0.000 0.454 129 V N 4.101 124.028 119.914 0.021 0.000 2.409 129 V HA 0.321 4.444 4.120 0.005 0.000 0.291 129 V C -0.046 176.076 176.094 0.047 0.000 1.020 129 V CA -0.560 61.762 62.300 0.036 0.000 0.848 129 V CB 1.603 33.445 31.823 0.033 0.000 0.990 129 V HN 1.041 nan 8.190 nan 0.000 0.430 130 C N 5.014 124.355 119.300 0.069 0.000 2.369 130 C HA 0.793 5.256 4.460 0.005 0.000 0.358 130 C C 0.500 175.538 174.990 0.081 0.000 1.274 130 C CA 0.235 59.309 59.018 0.093 0.000 1.935 130 C CB 0.049 27.884 27.740 0.157 0.000 2.431 130 C HN 0.962 nan 8.230 nan 0.000 0.545 131 T N 5.738 120.328 114.554 0.060 0.000 2.861 131 T HA 0.499 4.852 4.350 0.005 0.000 0.287 131 T C -1.062 173.641 174.700 0.004 0.000 1.003 131 T CA -0.541 61.584 62.100 0.042 0.000 0.977 131 T CB 1.298 70.185 68.868 0.032 0.000 0.996 131 T HN 0.750 nan 8.240 nan 0.000 0.448 132 K N 1.654 122.046 120.400 -0.013 0.000 2.371 132 K HA 0.784 5.107 4.320 0.005 0.000 0.251 132 K C -1.365 175.140 176.600 -0.159 0.000 0.934 132 K CA -0.906 55.292 56.287 -0.147 0.000 0.798 132 K CB 2.634 35.016 32.500 -0.197 0.000 1.204 132 K HN 0.272 nan 8.250 nan 0.000 0.427 133 V N 2.945 122.689 119.914 -0.284 0.000 2.588 133 V HA 0.468 4.591 4.120 0.005 0.000 0.304 133 V C -1.353 174.579 176.094 -0.269 0.000 1.042 133 V CA -0.891 61.328 62.300 -0.135 0.000 0.877 133 V CB 0.997 32.795 31.823 -0.041 0.000 0.996 133 V HN 0.618 nan 8.190 nan 0.000 0.425 134 Y N 2.660 123.002 120.300 0.069 0.000 2.570 134 Y HA 0.800 5.353 4.550 0.004 0.000 0.345 134 Y C 0.116 176.203 175.900 0.312 0.000 1.014 134 Y CA -1.146 57.063 58.100 0.181 0.000 1.063 134 Y CB 2.125 40.730 38.460 0.243 0.000 1.272 134 Y HN 0.545 nan 8.280 nan 0.000 0.477 135 V N -1.101 119.111 119.914 0.496 0.000 2.960 135 V HA 0.665 4.788 4.120 0.005 0.000 0.315 135 V C -0.412 175.826 176.094 0.239 0.000 1.087 135 V CA -1.588 60.955 62.300 0.405 0.000 0.982 135 V CB 1.860 33.794 31.823 0.185 0.000 1.039 135 V HN 0.757 nan 8.190 nan 0.000 0.437 136 R N 1.810 122.203 120.500 -0.179 0.000 2.442 136 R HA 0.283 4.626 4.340 0.005 0.000 0.291 136 R C 0.257 176.400 176.300 -0.262 0.000 1.069 136 R CA -0.102 55.633 56.100 -0.610 0.000 1.022 136 R CB 0.905 30.760 30.300 -0.741 0.000 0.976 136 R HN 0.941 nan 8.270 nan 0.000 0.443 137 E N 0.000 120.058 120.200 -0.236 0.000 2.725 137 E HA 0.000 4.353 4.350 0.005 0.000 0.291 137 E CA 0.000 56.326 56.400 -0.123 0.000 0.976 137 E CB 0.000 29.655 29.700 -0.075 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440