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 3d95_1_B DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKVSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI ETMTADDVVC TKVFVRE 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 0.000 177.330 177.300 0.050 0.000 1.155 1 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 1 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 2 N N 0.404 119.080 118.700 -0.040 0.000 2.626 2 N HA 0.362 5.104 4.740 0.004 0.000 0.242 2 N C -0.640 174.923 175.510 0.090 0.000 1.005 2 N CA -0.549 52.544 53.050 0.072 0.000 0.905 2 N CB 0.068 38.584 38.487 0.047 0.000 1.128 2 N HN 0.296 nan 8.380 nan 0.000 0.512 3 F N 0.413 120.555 119.950 0.320 0.000 2.765 3 F HA 0.291 4.821 4.527 0.005 0.000 0.302 3 F C 1.084 177.183 175.800 0.498 0.000 1.111 3 F CA -0.199 58.049 58.000 0.413 0.000 1.359 3 F CB 0.206 39.477 39.000 0.451 0.000 1.097 3 F HN 0.250 nan 8.300 nan 0.000 0.577 4 S N 0.549 116.519 115.700 0.450 0.000 2.549 4 S HA 0.491 4.963 4.470 0.004 0.000 0.286 4 S C 0.530 175.257 174.600 0.211 0.000 1.314 4 S CA 0.367 58.750 58.200 0.305 0.000 1.062 4 S CB 0.468 63.751 63.200 0.138 0.000 0.865 4 S HN 0.497 nan 8.310 nan 0.000 0.498 5 G N 2.262 111.113 108.800 0.085 0.000 2.340 5 G HA2 0.202 4.165 3.960 0.004 0.000 0.300 5 G HA3 0.202 4.165 3.960 0.004 0.000 0.300 5 G C -1.898 172.812 174.900 -0.318 0.000 1.488 5 G CA -1.025 43.836 45.100 -0.397 0.000 0.878 5 G HN 0.563 nan 8.290 nan 0.000 0.618 6 N N 0.592 119.048 118.700 -0.407 0.000 2.707 6 N HA 0.292 5.034 4.740 0.004 0.000 0.235 6 N C -1.191 174.215 175.510 -0.174 0.000 1.028 6 N CA -0.206 52.744 53.050 -0.167 0.000 0.906 6 N CB 1.124 39.555 38.487 -0.094 0.000 1.131 6 N HN 0.417 nan 8.380 nan 0.000 0.509 7 W N 2.745 124.042 121.300 -0.004 0.000 2.338 7 W HA 0.277 4.939 4.660 0.003 0.000 0.307 7 W C 0.690 177.297 176.519 0.146 0.000 1.167 7 W CA -0.832 56.534 57.345 0.035 0.000 1.208 7 W CB 0.989 30.376 29.460 -0.122 0.000 1.228 7 W HN 0.197 nan 8.180 nan 0.000 0.499 8 K N 3.425 124.094 120.400 0.448 0.000 2.207 8 K HA 0.687 5.010 4.320 0.004 0.000 0.255 8 K C -0.815 176.015 176.600 0.383 0.000 0.941 8 K CA -0.925 55.579 56.287 0.363 0.000 0.825 8 K CB 2.363 34.967 32.500 0.175 0.000 1.119 8 K HN 0.563 nan 8.250 nan 0.000 0.430 9 I N 4.061 124.749 120.570 0.197 0.000 2.575 9 I HA 0.040 4.213 4.170 0.004 0.000 0.285 9 I C 0.840 176.886 176.117 -0.119 0.000 1.085 9 I CA -0.378 60.796 61.300 -0.210 0.000 1.403 9 I CB 0.679 38.467 38.000 -0.352 0.000 1.409 9 I HN 0.899 nan 8.210 nan 0.000 0.557 10 I N 3.687 124.154 120.570 -0.173 0.000 4.312 10 I HA 0.401 4.573 4.170 0.004 0.000 0.324 10 I C 0.278 176.330 176.117 -0.109 0.000 1.298 10 I CA -0.241 61.006 61.300 -0.089 0.000 1.231 10 I CB 0.262 38.247 38.000 -0.025 0.000 1.152 10 I HN 0.426 nan 8.210 nan 0.000 0.421 11 R N 0.608 121.005 120.500 -0.171 0.000 2.643 11 R HA 0.631 4.973 4.340 0.004 0.000 0.269 11 R C -1.416 174.781 176.300 -0.173 0.000 1.037 11 R CA -0.523 55.499 56.100 -0.130 0.000 0.894 11 R CB 2.327 32.577 30.300 -0.083 0.000 1.238 11 R HN 0.168 nan 8.270 nan 0.000 0.459 12 S N 0.996 116.628 115.700 -0.114 0.000 2.536 12 S HA 0.396 4.869 4.470 0.004 0.000 0.271 12 S C -1.779 172.805 174.600 -0.027 0.000 1.134 12 S CA -0.699 57.444 58.200 -0.094 0.000 0.897 12 S CB 1.472 64.605 63.200 -0.112 0.000 1.094 12 S HN 0.635 nan 8.310 nan 0.000 0.473 13 E N 2.550 122.754 120.200 0.006 0.000 2.331 13 E HA 0.563 4.915 4.350 0.004 0.000 0.275 13 E C -0.591 176.050 176.600 0.069 0.000 0.895 13 E CA -0.932 55.487 56.400 0.033 0.000 0.753 13 E CB 0.898 30.609 29.700 0.018 0.000 1.216 13 E HN 0.474 nan 8.360 nan 0.000 0.434 14 N N 0.578 119.322 118.700 0.074 0.000 2.800 14 N HA -0.224 4.518 4.740 0.004 0.000 0.250 14 N C -0.062 175.512 175.510 0.107 0.000 1.078 14 N CA 1.052 54.142 53.050 0.068 0.000 0.804 14 N CB -1.627 36.886 38.487 0.044 0.000 1.135 14 N HN 0.646 nan 8.380 nan 0.000 0.565 15 F N 1.534 121.480 119.950 -0.006 0.000 2.075 15 F HA -0.103 4.426 4.527 0.003 0.000 0.297 15 F C 2.108 177.907 175.800 -0.001 0.000 1.113 15 F CA 2.107 60.105 58.000 -0.003 0.000 1.218 15 F CB -0.151 38.846 39.000 -0.006 0.000 0.984 15 F HN 0.151 nan 8.300 nan 0.000 0.472 16 E N -0.377 119.752 120.200 -0.118 0.000 2.110 16 E HA -0.256 4.096 4.350 0.004 0.000 0.193 16 E C 2.039 178.533 176.600 -0.176 0.000 0.988 16 E CA 1.269 57.533 56.400 -0.226 0.000 0.804 16 E CB -0.242 29.423 29.700 -0.058 0.000 0.745 16 E HN 0.381 nan 8.360 nan 0.000 0.458 17 E N 0.992 121.139 120.200 -0.088 0.000 2.085 17 E HA -0.200 4.152 4.350 0.004 0.000 0.194 17 E C 1.878 178.427 176.600 -0.085 0.000 0.994 17 E CA 0.650 57.011 56.400 -0.065 0.000 0.801 17 E CB -0.170 29.515 29.700 -0.026 0.000 0.743 17 E HN 0.146 nan 8.360 nan 0.000 0.453 18 L N 0.105 121.267 121.223 -0.102 0.000 2.017 18 L HA -0.103 4.239 4.340 0.004 0.000 0.208 18 L C 2.114 178.899 176.870 -0.142 0.000 1.073 18 L CA 1.662 56.445 54.840 -0.095 0.000 0.745 18 L CB -0.545 41.477 42.059 -0.061 0.000 0.894 18 L HN 0.256 nan 8.230 nan 0.000 0.432 19 L N -0.462 120.609 121.223 -0.255 0.000 2.079 19 L HA -0.256 4.087 4.340 0.004 0.000 0.210 19 L C 2.661 179.445 176.870 -0.143 0.000 1.081 19 L CA 1.793 56.492 54.840 -0.235 0.000 0.752 19 L CB -0.703 41.139 42.059 -0.361 0.000 0.896 19 L HN 0.365 nan 8.230 nan 0.000 0.433 20 K N 0.068 120.392 120.400 -0.127 0.000 2.026 20 K HA -0.183 4.140 4.320 0.004 0.000 0.208 20 K C 2.058 178.621 176.600 -0.061 0.000 1.048 20 K CA 1.388 57.626 56.287 -0.082 0.000 0.929 20 K CB -0.099 32.360 32.500 -0.069 0.000 0.713 20 K HN 0.099 nan 8.250 nan 0.000 0.439 21 V N 1.332 121.212 119.914 -0.058 0.000 2.809 21 V HA -0.112 4.010 4.120 0.004 0.000 0.256 21 V C 1.763 177.833 176.094 -0.040 0.000 1.080 21 V CA 1.230 63.505 62.300 -0.041 0.000 1.102 21 V CB -0.167 31.636 31.823 -0.034 0.000 0.705 21 V HN 0.320 nan 8.190 nan 0.000 0.475 22 L N 0.376 121.569 121.223 -0.050 0.000 2.552 22 L HA 0.248 4.590 4.340 0.004 0.000 0.227 22 L C 1.769 178.615 176.870 -0.040 0.000 1.146 22 L CA 1.004 55.818 54.840 -0.044 0.000 0.858 22 L CB -0.412 41.617 42.059 -0.049 0.000 0.969 22 L HN 0.541 nan 8.230 nan 0.000 0.451 23 G N -0.547 108.227 108.800 -0.043 0.000 2.159 23 G HA2 -0.225 3.737 3.960 0.004 0.000 0.227 23 G HA3 -0.225 3.737 3.960 0.004 0.000 0.227 23 G C 0.191 175.068 174.900 -0.039 0.000 0.986 23 G CA -0.119 44.960 45.100 -0.036 0.000 0.651 23 G HN 0.053 nan 8.290 nan 0.000 0.523 24 V N 2.201 122.084 119.914 -0.052 0.000 2.521 24 V HA 0.369 4.492 4.120 0.004 0.000 0.286 24 V C 0.999 177.065 176.094 -0.047 0.000 1.034 24 V CA -0.102 62.167 62.300 -0.052 0.000 1.045 24 V CB 0.631 32.410 31.823 -0.074 0.000 0.974 24 V HN 0.730 nan 8.190 nan 0.000 0.480 25 N N 4.321 123.001 118.700 -0.033 0.000 2.399 25 N HA 0.092 4.834 4.740 0.004 0.000 0.250 25 N C 0.750 176.243 175.510 -0.028 0.000 1.272 25 N CA -0.059 52.975 53.050 -0.027 0.000 0.928 25 N CB 1.050 39.526 38.487 -0.018 0.000 1.158 25 N HN 0.233 nan 8.380 nan 0.000 0.463 26 V N 0.716 120.617 119.914 -0.023 0.000 2.407 26 V HA -0.252 3.871 4.120 0.004 0.000 0.248 26 V C 1.859 177.945 176.094 -0.013 0.000 1.055 26 V CA 1.832 64.120 62.300 -0.020 0.000 1.049 26 V CB -0.739 31.075 31.823 -0.015 0.000 0.662 26 V HN 0.716 nan 8.190 nan 0.000 0.455 27 M N -0.353 119.242 119.600 -0.009 0.000 2.080 27 M HA -0.146 4.337 4.480 0.004 0.000 0.260 27 M C 1.951 178.251 176.300 -0.000 0.000 1.068 27 M CA 2.167 57.465 55.300 -0.002 0.000 1.109 27 M CB -0.758 31.841 32.600 -0.001 0.000 1.342 27 M HN 0.226 nan 8.290 nan 0.000 0.405 28 L N -0.971 120.248 121.223 -0.006 0.000 2.141 28 L HA -0.162 4.180 4.340 0.004 0.000 0.209 28 L C 2.588 179.453 176.870 -0.007 0.000 1.094 28 L CA 1.084 55.921 54.840 -0.004 0.000 0.763 28 L CB -0.597 41.455 42.059 -0.011 0.000 0.908 28 L HN 0.294 nan 8.230 nan 0.000 0.437 29 R N 0.006 120.490 120.500 -0.026 0.000 2.075 29 R HA -0.110 4.233 4.340 0.004 0.000 0.232 29 R C 2.231 178.537 176.300 0.010 0.000 1.126 29 R CA 0.871 56.945 56.100 -0.043 0.000 0.963 29 R CB -0.169 30.087 30.300 -0.074 0.000 0.858 29 R HN 0.229 nan 8.270 nan 0.000 0.435 30 K N 0.773 121.182 120.400 0.015 0.000 2.155 30 K HA -0.031 4.291 4.320 0.004 0.000 0.203 30 K C 2.054 178.681 176.600 0.046 0.000 1.052 30 K CA 0.943 57.251 56.287 0.034 0.000 0.948 30 K CB -0.177 32.336 32.500 0.022 0.000 0.728 30 K HN 0.243 nan 8.250 nan 0.000 0.448 31 I N 1.151 121.744 120.570 0.038 0.000 2.226 31 I HA -0.254 3.918 4.170 0.004 0.000 0.245 31 I C 2.395 178.553 176.117 0.069 0.000 1.100 31 I CA 1.107 62.433 61.300 0.043 0.000 1.374 31 I CB -0.377 37.641 38.000 0.031 0.000 1.057 31 I HN 0.032 nan 8.210 nan 0.000 0.413 32 A N 0.368 123.243 122.820 0.093 0.000 1.933 32 A HA -0.155 4.167 4.320 0.004 0.000 0.218 32 A C 2.436 180.164 177.584 0.240 0.000 1.175 32 A CA 1.688 53.828 52.037 0.172 0.000 0.628 32 A CB -0.931 18.184 19.000 0.192 0.000 0.814 32 A HN 0.244 nan 8.150 nan 0.000 0.444 33 V N -0.164 119.884 119.914 0.224 0.000 2.295 33 V HA -0.274 3.848 4.120 0.004 0.000 0.246 33 V C 3.071 179.215 176.094 0.085 0.000 1.049 33 V CA 2.009 64.421 62.300 0.188 0.000 1.024 33 V CB -1.244 30.669 31.823 0.150 0.000 0.648 33 V HN 0.628 nan 8.190 nan 0.000 0.447 34 A N -0.014 122.847 122.820 0.067 0.000 1.908 34 A HA -0.122 4.200 4.320 0.004 0.000 0.218 34 A C 2.298 179.901 177.584 0.031 0.000 1.181 34 A CA 2.047 54.107 52.037 0.039 0.000 0.627 34 A CB -0.731 18.290 19.000 0.034 0.000 0.818 34 A HN 0.615 nan 8.150 nan 0.000 0.445 35 A N -1.045 121.801 122.820 0.043 0.000 2.209 35 A HA 0.430 4.752 4.320 0.004 0.000 0.212 35 A C 1.850 179.439 177.584 0.009 0.000 1.158 35 A CA 1.265 53.321 52.037 0.032 0.000 0.742 35 A CB -0.489 18.540 19.000 0.047 0.000 0.790 35 A HN 1.039 nan 8.150 nan 0.000 0.472 36 A N -0.451 122.362 122.820 -0.011 0.000 2.423 36 A HA 0.463 4.786 4.320 0.004 0.000 0.246 36 A C 0.765 178.303 177.584 -0.077 0.000 1.278 36 A CA -0.077 51.905 52.037 -0.091 0.000 0.903 36 A CB -0.206 18.646 19.000 -0.246 0.000 0.997 36 A HN 0.226 nan 8.150 nan 0.000 0.510 37 S N 2.041 117.721 115.700 -0.033 0.000 2.537 37 S HA 0.241 4.713 4.470 0.004 0.000 0.286 37 S C 0.180 174.769 174.600 -0.018 0.000 1.299 37 S CA -0.152 58.034 58.200 -0.024 0.000 1.067 37 S CB 0.199 63.396 63.200 -0.006 0.000 0.864 37 S HN 0.475 nan 8.310 nan 0.000 0.494 38 K N -0.014 120.376 120.400 -0.016 0.000 3.393 38 K HA -0.128 4.194 4.320 0.004 0.000 0.272 38 K C -2.700 173.913 176.600 0.021 0.000 1.004 38 K CA 0.256 56.545 56.287 0.004 0.000 0.764 38 K CB -1.941 30.566 32.500 0.011 0.000 1.373 38 K HN 0.475 nan 8.250 nan 0.000 0.458 39 P HA 0.358 nan 4.420 nan 0.000 0.280 39 P C -0.818 176.587 177.300 0.176 0.000 1.244 39 P CA -0.192 62.945 63.100 0.062 0.000 0.784 39 P CB 1.599 33.317 31.700 0.030 0.000 0.913 40 A N 2.829 125.732 122.820 0.138 0.000 2.498 40 A HA 0.676 4.999 4.320 0.004 0.000 0.298 40 A C -1.294 176.306 177.584 0.026 0.000 1.075 40 A CA -0.655 51.473 52.037 0.152 0.000 0.714 40 A CB 1.676 20.740 19.000 0.107 0.000 1.299 40 A HN 0.277 nan 8.150 nan 0.000 0.407 41 V N 1.601 121.493 119.914 -0.037 0.000 2.409 41 V HA 0.396 4.518 4.120 0.004 0.000 0.290 41 V C -0.190 175.940 176.094 0.060 0.000 1.017 41 V CA -0.419 61.807 62.300 -0.123 0.000 0.841 41 V CB 1.340 32.902 31.823 -0.436 0.000 1.003 41 V HN 0.944 nan 8.190 nan 0.000 0.426 42 E N 5.330 125.549 120.200 0.033 0.000 2.146 42 E HA 0.581 4.933 4.350 0.004 0.000 0.282 42 E C -1.229 175.429 176.600 0.096 0.000 0.989 42 E CA -0.469 55.988 56.400 0.094 0.000 0.799 42 E CB 1.100 30.851 29.700 0.085 0.000 1.088 42 E HN 0.663 nan 8.360 nan 0.000 0.397 43 I N 3.526 124.224 120.570 0.214 0.000 2.406 43 I HA 0.354 4.527 4.170 0.004 0.000 0.290 43 I C -0.093 176.162 176.117 0.230 0.000 0.999 43 I CA -0.620 60.816 61.300 0.227 0.000 1.124 43 I CB 1.698 39.914 38.000 0.361 0.000 1.289 43 I HN 0.453 nan 8.210 nan 0.000 0.441 44 K N 5.883 126.413 120.400 0.217 0.000 2.425 44 K HA 0.498 4.821 4.320 0.004 0.000 0.259 44 K C -0.724 175.877 176.600 0.001 0.000 0.978 44 K CA -0.723 55.644 56.287 0.133 0.000 0.883 44 K CB 1.609 34.202 32.500 0.154 0.000 1.110 44 K HN 0.696 nan 8.250 nan 0.000 0.436 45 Q N 1.618 121.371 119.800 -0.079 0.000 2.307 45 Q HA 0.270 4.612 4.340 0.004 0.000 0.262 45 Q C -0.991 174.850 176.000 -0.264 0.000 0.961 45 Q CA -0.296 55.274 55.803 -0.389 0.000 0.882 45 Q CB 1.068 29.610 28.738 -0.328 0.000 1.264 45 Q HN 0.729 nan 8.270 nan 0.000 0.446 46 E N 3.693 123.701 120.200 -0.319 0.000 2.683 46 E HA 0.285 4.637 4.350 0.004 0.000 0.224 46 E C 0.251 176.766 176.600 -0.141 0.000 1.046 46 E CA -0.018 56.280 56.400 -0.170 0.000 0.811 46 E CB 1.114 30.739 29.700 -0.125 0.000 1.296 46 E HN 1.044 nan 8.360 nan 0.000 0.421 47 G N 4.130 112.881 108.800 -0.082 0.000 2.601 47 G HA2 -0.414 3.548 3.960 0.004 0.000 0.306 47 G HA3 -0.414 3.548 3.960 0.004 0.000 0.306 47 G C 0.661 175.633 174.900 0.121 0.000 1.172 47 G CA 0.615 45.734 45.100 0.031 0.000 0.966 47 G HN 0.640 nan 8.290 nan 0.000 0.542 48 D N 0.781 121.298 120.400 0.194 0.000 2.339 48 D HA 0.262 4.905 4.640 0.004 0.000 0.217 48 D C 0.893 177.270 176.300 0.129 0.000 1.050 48 D CA 1.201 55.404 54.000 0.338 0.000 0.856 48 D CB -0.132 40.889 40.800 0.369 0.000 0.922 48 D HN 0.472 nan 8.370 nan 0.000 0.518 49 T N 0.469 114.954 114.554 -0.116 0.000 2.797 49 T HA 0.499 4.851 4.350 0.004 0.000 0.279 49 T C -0.850 173.573 174.700 -0.462 0.000 0.991 49 T CA -0.442 61.556 62.100 -0.170 0.000 0.979 49 T CB 0.916 69.720 68.868 -0.107 0.000 0.943 49 T HN -0.111 nan 8.240 nan 0.000 0.444 50 F N 2.110 121.745 119.950 -0.524 0.000 2.551 50 F HA 0.521 5.050 4.527 0.004 0.000 0.316 50 F C -0.552 174.979 175.800 -0.448 0.000 1.089 50 F CA -1.254 56.392 58.000 -0.589 0.000 0.915 50 F CB 1.610 39.904 39.000 -1.178 0.000 1.186 50 F HN 0.549 nan 8.300 nan 0.000 0.456 51 Y N 4.498 124.693 120.300 -0.175 0.000 2.331 51 Y HA 0.751 5.303 4.550 0.003 0.000 0.334 51 Y C -1.435 174.436 175.900 -0.048 0.000 0.960 51 Y CA -1.110 56.919 58.100 -0.118 0.000 1.130 51 Y CB 0.869 39.278 38.460 -0.084 0.000 1.164 51 Y HN 0.471 nan 8.280 nan 0.000 0.458 52 I N 7.080 127.273 120.570 -0.628 0.000 2.418 52 I HA 0.373 4.545 4.170 0.004 0.000 0.287 52 I C -0.952 174.742 176.117 -0.706 0.000 1.008 52 I CA -0.981 60.015 61.300 -0.506 0.000 1.104 52 I CB 1.937 39.794 38.000 -0.238 0.000 1.264 52 I HN 0.545 nan 8.210 nan 0.000 0.438 53 K N 6.276 126.331 120.400 -0.574 0.000 2.339 53 K HA 0.577 4.900 4.320 0.004 0.000 0.264 53 K C -1.402 175.095 176.600 -0.172 0.000 0.986 53 K CA -0.497 55.584 56.287 -0.342 0.000 0.866 53 K CB 1.627 34.020 32.500 -0.178 0.000 1.103 53 K HN 0.403 nan 8.250 nan 0.000 0.441 54 V N 3.452 123.281 119.914 -0.143 0.000 2.370 54 V HA 0.299 4.421 4.120 0.004 0.000 0.279 54 V C -0.472 175.591 176.094 -0.051 0.000 1.029 54 V CA -0.541 61.699 62.300 -0.100 0.000 0.870 54 V CB 1.344 33.096 31.823 -0.118 0.000 0.984 54 V HN 0.777 nan 8.190 nan 0.000 0.451 55 S N 3.195 118.881 115.700 -0.023 0.000 2.500 55 S HA 0.807 5.280 4.470 0.004 0.000 0.301 55 S C 0.152 174.755 174.600 0.004 0.000 1.092 55 S CA -0.646 57.552 58.200 -0.003 0.000 1.030 55 S CB 2.098 65.305 63.200 0.012 0.000 1.031 55 S HN 0.978 nan 8.310 nan 0.000 0.483 56 T N -2.009 112.546 114.554 0.002 0.000 2.724 56 T HA 0.449 4.801 4.350 0.004 0.000 0.274 56 T C 1.403 176.107 174.700 0.006 0.000 0.984 56 T CA -0.068 62.033 62.100 0.001 0.000 1.024 56 T CB 0.484 69.346 68.868 -0.010 0.000 1.320 56 T HN 0.501 nan 8.240 nan 0.000 0.555 57 T N -1.025 113.532 114.554 0.005 0.000 2.962 57 T HA -0.072 4.280 4.350 0.004 0.000 0.270 57 T C 1.888 176.593 174.700 0.009 0.000 1.088 57 T CA 1.465 63.570 62.100 0.008 0.000 1.127 57 T CB -0.867 68.006 68.868 0.007 0.000 0.883 57 T HN 0.912 nan 8.240 nan 0.000 0.493 58 V N -2.543 117.376 119.914 0.009 0.000 3.263 58 V HA 0.711 4.833 4.120 0.004 0.000 0.248 58 V C 0.919 177.020 176.094 0.012 0.000 1.145 58 V CA 0.208 62.515 62.300 0.012 0.000 1.107 58 V CB -1.031 30.801 31.823 0.014 0.000 0.797 58 V HN 0.867 nan 8.190 nan 0.000 0.467 59 R N -1.002 119.504 120.500 0.010 0.000 2.733 59 R HA 0.780 5.123 4.340 0.004 0.000 0.272 59 R C -0.637 175.668 176.300 0.008 0.000 1.029 59 R CA 0.176 56.283 56.100 0.011 0.000 0.888 59 R CB 0.730 31.038 30.300 0.013 0.000 1.251 59 R HN 0.277 nan 8.270 nan 0.000 0.464 60 T N 1.620 116.180 114.554 0.010 0.000 2.881 60 T HA 0.696 5.049 4.350 0.004 0.000 0.290 60 T C -0.557 174.146 174.700 0.005 0.000 1.000 60 T CA 0.061 62.165 62.100 0.007 0.000 0.978 60 T CB 1.569 70.449 68.868 0.020 0.000 0.997 60 T HN 1.100 nan 8.240 nan 0.000 0.443 61 T N -1.117 113.428 114.554 -0.015 0.000 2.876 61 T HA 0.887 5.239 4.350 0.004 0.000 0.289 61 T C -0.603 174.066 174.700 -0.052 0.000 1.014 61 T CA -0.796 61.294 62.100 -0.017 0.000 0.986 61 T CB 1.716 70.571 68.868 -0.021 0.000 1.021 61 T HN 0.700 nan 8.240 nan 0.000 0.458 62 E N 2.094 122.276 120.200 -0.030 0.000 2.222 62 E HA 0.720 5.073 4.350 0.004 0.000 0.267 62 E C -0.375 176.202 176.600 -0.039 0.000 0.884 62 E CA -1.221 55.126 56.400 -0.088 0.000 0.764 62 E CB 1.203 30.930 29.700 0.044 0.000 1.169 62 E HN 1.147 nan 8.360 nan 0.000 0.413 63 I N -1.398 119.114 120.570 -0.098 0.000 2.646 63 I HA 0.784 4.957 4.170 0.004 0.000 0.299 63 I C -0.682 175.411 176.117 -0.040 0.000 1.036 63 I CA -1.178 60.135 61.300 0.021 0.000 1.074 63 I CB 2.509 40.598 38.000 0.149 0.000 1.258 63 I HN 0.361 nan 8.210 nan 0.000 0.430 64 N N 4.454 123.152 118.700 -0.003 0.000 2.296 64 N HA 0.771 5.514 4.740 0.004 0.000 0.294 64 N C -1.437 173.972 175.510 -0.170 0.000 1.033 64 N CA -0.456 52.557 53.050 -0.061 0.000 0.839 64 N CB 2.070 40.585 38.487 0.047 0.000 1.395 64 N HN 0.675 nan 8.380 nan 0.000 0.479 65 F N -0.848 118.919 119.950 -0.305 0.000 2.686 65 F HA 0.617 5.146 4.527 0.003 0.000 0.311 65 F C -1.074 174.648 175.800 -0.131 0.000 1.128 65 F CA -1.174 56.560 58.000 -0.443 0.000 0.946 65 F CB 1.520 39.821 39.000 -1.165 0.000 1.336 65 F HN 0.100 nan 8.300 nan 0.000 0.457 66 K N 2.068 122.560 120.400 0.153 0.000 2.270 66 K HA 0.646 4.968 4.320 0.004 0.000 0.255 66 K C -1.257 175.466 176.600 0.205 0.000 0.936 66 K CA -0.854 55.520 56.287 0.146 0.000 0.809 66 K CB 2.072 34.624 32.500 0.088 0.000 1.131 66 K HN 0.752 nan 8.250 nan 0.000 0.427 67 V N 3.605 123.594 119.914 0.125 0.000 2.584 67 V HA 0.059 4.181 4.120 0.004 0.000 0.303 67 V C 1.389 177.445 176.094 -0.064 0.000 1.035 67 V CA 1.876 64.103 62.300 -0.121 0.000 1.172 67 V CB 0.415 31.893 31.823 -0.576 0.000 0.896 67 V HN 1.179 nan 8.190 nan 0.000 0.486 68 G N 3.721 112.471 108.800 -0.082 0.000 2.176 68 G HA2 -0.237 3.725 3.960 0.004 0.000 0.253 68 G HA3 -0.237 3.725 3.960 0.004 0.000 0.253 68 G C 0.085 174.994 174.900 0.015 0.000 0.979 68 G CA 0.317 45.398 45.100 -0.032 0.000 0.641 68 G HN 0.796 nan 8.290 nan 0.000 0.530 69 E N 0.764 121.000 120.200 0.060 0.000 2.176 69 E HA 0.494 4.846 4.350 0.004 0.000 0.267 69 E C 0.100 176.794 176.600 0.156 0.000 0.893 69 E CA -0.699 55.756 56.400 0.092 0.000 0.761 69 E CB 0.925 30.688 29.700 0.104 0.000 1.133 69 E HN 0.425 nan 8.360 nan 0.000 0.409 70 E N 2.819 123.080 120.200 0.102 0.000 2.415 70 E HA 0.156 4.508 4.350 0.004 0.000 0.262 70 E C -0.517 176.218 176.600 0.226 0.000 1.038 70 E CA 0.434 56.885 56.400 0.085 0.000 0.921 70 E CB 0.443 30.140 29.700 -0.005 0.000 0.950 70 E HN 0.309 nan 8.360 nan 0.000 0.438 71 F N -1.211 118.737 119.950 -0.003 0.000 2.685 71 F HA 0.487 5.016 4.527 0.003 0.000 0.315 71 F C -0.839 174.974 175.800 0.021 0.000 1.126 71 F CA -1.329 56.692 58.000 0.035 0.000 0.950 71 F CB 1.145 40.201 39.000 0.094 0.000 1.360 71 F HN 0.273 nan 8.300 nan 0.000 0.469 72 E N 0.930 121.199 120.200 0.115 0.000 2.166 72 E HA 0.486 4.839 4.350 0.004 0.000 0.275 72 E C -1.060 175.589 176.600 0.081 0.000 0.941 72 E CA -0.347 56.047 56.400 -0.009 0.000 0.784 72 E CB 1.759 31.484 29.700 0.043 0.000 1.115 72 E HN 0.875 nan 8.360 nan 0.000 0.399 73 E N 2.990 123.177 120.200 -0.023 0.000 2.296 73 E HA 0.353 4.705 4.350 0.004 0.000 0.224 73 E C -0.865 175.747 176.600 0.019 0.000 0.949 73 E CA -0.892 55.547 56.400 0.066 0.000 0.879 73 E CB 1.149 30.946 29.700 0.161 0.000 1.922 73 E HN 0.367 nan 8.360 nan 0.000 0.437 74 Q N 0.542 120.363 119.800 0.035 0.000 2.413 74 Q HA 0.365 4.708 4.340 0.004 0.000 0.276 74 Q C -0.803 175.216 176.000 0.032 0.000 1.099 74 Q CA -0.865 54.951 55.803 0.022 0.000 0.814 74 Q CB 2.355 31.108 28.738 0.025 0.000 1.379 74 Q HN 0.710 nan 8.270 nan 0.000 0.436 75 T N -2.395 112.172 114.554 0.023 0.000 2.701 75 T HA 0.020 4.372 4.350 0.004 0.000 0.303 75 T C 1.136 175.863 174.700 0.046 0.000 1.030 75 T CA -0.425 61.698 62.100 0.038 0.000 1.010 75 T CB 0.550 69.428 68.868 0.017 0.000 1.007 75 T HN 0.400 nan 8.240 nan 0.000 0.532 76 V N 1.198 121.147 119.914 0.058 0.000 2.490 76 V HA -0.100 4.023 4.120 0.004 0.000 0.250 76 V C 1.920 178.045 176.094 0.051 0.000 1.061 76 V CA 2.440 64.785 62.300 0.076 0.000 1.064 76 V CB -0.994 30.887 31.823 0.097 0.000 0.670 76 V HN 1.033 nan 8.190 nan 0.000 0.461 77 D N -1.090 119.319 120.400 0.016 0.000 2.325 77 D HA 0.198 4.840 4.640 0.004 0.000 0.225 77 D C 1.355 177.659 176.300 0.006 0.000 1.096 77 D CA 0.801 54.798 54.000 -0.005 0.000 0.844 77 D CB 0.161 40.944 40.800 -0.027 0.000 0.925 77 D HN 0.643 nan 8.370 nan 0.000 0.513 78 G N 0.908 109.718 108.800 0.018 0.000 2.141 78 G HA2 -0.286 3.676 3.960 0.004 0.000 0.231 78 G HA3 -0.286 3.676 3.960 0.004 0.000 0.231 78 G C 0.060 174.965 174.900 0.009 0.000 0.984 78 G CA -0.411 44.699 45.100 0.017 0.000 0.660 78 G HN 0.403 nan 8.290 nan 0.000 0.525 79 R N 0.963 121.465 120.500 0.004 0.000 2.265 79 R HA 0.443 4.785 4.340 0.004 0.000 0.314 79 R C -2.411 173.885 176.300 -0.006 0.000 1.053 79 R CA -1.811 54.287 56.100 -0.003 0.000 0.931 79 R CB 0.852 31.146 30.300 -0.010 0.000 1.024 79 R HN 0.075 nan 8.270 nan 0.000 0.457 80 P HA -0.055 nan 4.420 nan 0.000 0.265 80 P C -0.523 176.758 177.300 -0.031 0.000 1.193 80 P CA -0.259 62.834 63.100 -0.013 0.000 0.765 80 P CB 0.431 32.126 31.700 -0.008 0.000 0.823 81 C N 1.283 120.553 119.300 -0.050 0.000 3.171 81 C HA 0.701 5.163 4.460 0.004 0.000 0.308 81 C C -0.648 174.260 174.990 -0.137 0.000 1.334 81 C CA -1.225 57.741 59.018 -0.086 0.000 1.473 81 C CB 1.404 29.091 27.740 -0.089 0.000 1.866 81 C HN 0.499 nan 8.230 nan 0.000 0.465 82 K N 1.480 121.782 120.400 -0.164 0.000 2.185 82 K HA 0.698 5.020 4.320 0.004 0.000 0.269 82 K C -0.429 175.965 176.600 -0.342 0.000 0.987 82 K CA 0.148 56.297 56.287 -0.231 0.000 0.865 82 K CB 1.174 33.585 32.500 -0.149 0.000 1.090 82 K HN 0.880 nan 8.250 nan 0.000 0.450 83 S N 2.953 118.291 115.700 -0.604 0.000 2.566 83 S HA 0.618 5.090 4.470 0.004 0.000 0.298 83 S C -1.761 172.475 174.600 -0.607 0.000 1.083 83 S CA -0.792 56.966 58.200 -0.735 0.000 0.978 83 S CB 1.405 63.904 63.200 -1.168 0.000 1.073 83 S HN 0.518 nan 8.310 nan 0.000 0.491 84 L N 2.710 123.692 121.223 -0.400 0.000 2.516 84 L HA 0.630 4.973 4.340 0.004 0.000 0.267 84 L C -1.525 175.152 176.870 -0.322 0.000 0.957 84 L CA -0.366 54.338 54.840 -0.226 0.000 0.860 84 L CB 1.497 43.447 42.059 -0.182 0.000 1.265 84 L HN 0.465 nan 8.230 nan 0.000 0.403 85 V N 4.952 124.674 119.914 -0.319 0.000 2.472 85 V HA 0.610 4.733 4.120 0.004 0.000 0.290 85 V C -0.107 175.749 176.094 -0.395 0.000 1.037 85 V CA -0.650 61.341 62.300 -0.515 0.000 0.908 85 V CB 1.720 33.073 31.823 -0.782 0.000 0.985 85 V HN 0.720 nan 8.190 nan 0.000 0.454 86 K N 2.789 122.961 120.400 -0.380 0.000 2.435 86 K HA 0.455 4.777 4.320 0.004 0.000 0.251 86 K C -1.302 175.171 176.600 -0.212 0.000 0.954 86 K CA -0.687 55.427 56.287 -0.288 0.000 0.820 86 K CB 2.314 34.728 32.500 -0.143 0.000 1.292 86 K HN 0.566 nan 8.250 nan 0.000 0.436 87 W N 1.533 122.835 121.300 0.004 0.000 2.158 87 W HA 0.143 4.806 4.660 0.005 0.000 0.339 87 W C 0.513 177.044 176.519 0.021 0.000 1.294 87 W CA 0.087 57.457 57.345 0.040 0.000 1.231 87 W CB 0.428 29.938 29.460 0.082 0.000 1.143 87 W HN 0.494 nan 8.180 nan 0.000 0.571 88 E N 2.201 122.581 120.200 0.301 0.000 2.292 88 E HA 0.386 4.739 4.350 0.004 0.000 0.272 88 E C 0.051 176.750 176.600 0.165 0.000 0.881 88 E CA -0.377 56.128 56.400 0.175 0.000 0.754 88 E CB 1.811 31.571 29.700 0.100 0.000 1.201 88 E HN 0.475 nan 8.360 nan 0.000 0.425 89 S N 2.149 117.916 115.700 0.111 0.000 3.109 89 S HA -0.301 4.171 4.470 0.004 0.000 0.632 89 S C 0.944 175.586 174.600 0.070 0.000 2.927 89 S CA 1.625 59.871 58.200 0.077 0.000 3.233 89 S CB -0.735 62.507 63.200 0.069 0.000 0.325 89 S HN 0.824 nan 8.310 nan 0.000 1.720 90 E N 0.564 120.790 120.200 0.043 0.000 2.447 90 E HA 0.200 4.553 4.350 0.004 0.000 0.195 90 E C 0.759 177.376 176.600 0.029 0.000 1.028 90 E CA 0.257 56.663 56.400 0.009 0.000 0.876 90 E CB -0.072 29.621 29.700 -0.010 0.000 0.885 90 E HN 0.463 nan 8.360 nan 0.000 0.500 91 N N 0.468 119.219 118.700 0.084 0.000 2.232 91 N HA 0.139 4.881 4.740 0.004 0.000 0.240 91 N C -1.104 174.545 175.510 0.231 0.000 1.307 91 N CA 0.009 53.105 53.050 0.075 0.000 0.859 91 N CB 1.416 39.900 38.487 -0.005 0.000 1.260 91 N HN 0.034 nan 8.380 nan 0.000 0.501 92 K N 0.664 121.279 120.400 0.359 0.000 2.512 92 K HA 0.568 4.891 4.320 0.004 0.000 0.263 92 K C -1.418 175.424 176.600 0.403 0.000 0.966 92 K CA -0.412 56.106 56.287 0.384 0.000 0.851 92 K CB 2.195 34.820 32.500 0.208 0.000 1.395 92 K HN -0.137 nan 8.250 nan 0.000 0.440 93 M N 2.783 122.517 119.600 0.223 0.000 2.518 93 M HA 0.378 4.861 4.480 0.004 0.000 0.300 93 M C -1.118 175.111 176.300 -0.120 0.000 1.175 93 M CA -1.235 54.062 55.300 -0.005 0.000 0.890 93 M CB 2.293 34.745 32.600 -0.247 0.000 1.710 93 M HN 0.429 nan 8.290 nan 0.000 0.453 94 V N -0.701 119.063 119.914 -0.249 0.000 2.588 94 V HA 0.727 4.850 4.120 0.004 0.000 0.304 94 V C -1.233 174.501 176.094 -0.600 0.000 1.042 94 V CA -0.709 61.387 62.300 -0.339 0.000 0.877 94 V CB 1.469 33.184 31.823 -0.180 0.000 0.996 94 V HN 1.053 nan 8.190 nan 0.000 0.425 95 C N 4.679 123.435 119.300 -0.906 0.000 2.319 95 C HA 0.667 5.129 4.460 0.004 0.000 0.323 95 C C 0.001 174.564 174.990 -0.712 0.000 1.277 95 C CA -0.050 58.312 59.018 -1.092 0.000 1.517 95 C CB 0.322 26.696 27.740 -2.277 0.000 2.206 95 C HN 1.083 nan 8.230 nan 0.000 0.486 96 E N 3.596 123.507 120.200 -0.481 0.000 2.231 96 E HA 0.393 4.746 4.350 0.004 0.000 0.277 96 E C -0.747 175.667 176.600 -0.311 0.000 0.999 96 E CA -0.262 55.943 56.400 -0.325 0.000 0.827 96 E CB 1.422 30.984 29.700 -0.230 0.000 1.101 96 E HN 0.672 nan 8.360 nan 0.000 0.393 97 Q N 1.768 121.431 119.800 -0.227 0.000 2.342 97 Q HA 0.426 4.769 4.340 0.004 0.000 0.267 97 Q C -0.908 175.007 176.000 -0.141 0.000 1.038 97 Q CA -0.707 54.981 55.803 -0.191 0.000 0.832 97 Q CB 2.676 31.337 28.738 -0.129 0.000 1.323 97 Q HN 0.216 nan 8.270 nan 0.000 0.448 98 K N 2.680 122.998 120.400 -0.137 0.000 2.471 98 K HA 0.391 4.713 4.320 0.004 0.000 0.252 98 K C -1.111 175.437 176.600 -0.086 0.000 0.938 98 K CA -0.551 55.675 56.287 -0.101 0.000 0.796 98 K CB 1.151 33.592 32.500 -0.098 0.000 1.161 98 K HN 0.564 nan 8.250 nan 0.000 0.425 99 L N 5.475 126.660 121.223 -0.064 0.000 2.485 99 L HA 0.006 4.348 4.340 0.004 0.000 0.275 99 L C 1.545 178.386 176.870 -0.048 0.000 1.207 99 L CA -0.081 54.728 54.840 -0.051 0.000 0.855 99 L CB 0.360 42.396 42.059 -0.038 0.000 1.114 99 L HN 0.727 nan 8.230 nan 0.000 0.485 100 L N 2.310 123.507 121.223 -0.043 0.000 2.141 100 L HA -0.099 4.244 4.340 0.004 0.000 0.209 100 L C 1.098 177.952 176.870 -0.027 0.000 1.094 100 L CA 1.290 56.109 54.840 -0.035 0.000 0.763 100 L CB -0.712 41.330 42.059 -0.028 0.000 0.908 100 L HN 0.740 nan 8.230 nan 0.000 0.437 101 K N 0.341 120.727 120.400 -0.024 0.000 2.513 101 K HA 0.598 4.920 4.320 0.004 0.000 0.251 101 K C 0.073 176.661 176.600 -0.020 0.000 0.939 101 K CA -0.029 56.247 56.287 -0.019 0.000 0.793 101 K CB 1.162 33.653 32.500 -0.015 0.000 1.241 101 K HN 0.281 nan 8.250 nan 0.000 0.431 102 G N 0.775 109.563 108.800 -0.019 0.000 2.615 102 G HA2 -0.045 3.917 3.960 0.004 0.000 0.218 102 G HA3 -0.045 3.917 3.960 0.004 0.000 0.218 102 G C -0.472 174.415 174.900 -0.022 0.000 1.339 102 G CA 0.102 45.191 45.100 -0.019 0.000 0.884 102 G HN 1.052 nan 8.290 nan 0.000 0.559 103 E N -1.148 119.039 120.200 -0.021 0.000 2.429 103 E HA 0.680 5.033 4.350 0.004 0.000 0.276 103 E C 0.145 176.732 176.600 -0.023 0.000 0.953 103 E CA -0.442 55.944 56.400 -0.023 0.000 0.787 103 E CB 2.133 31.820 29.700 -0.021 0.000 1.307 103 E HN 1.654 nan 8.360 nan 0.000 0.458 104 G N 0.866 109.651 108.800 -0.024 0.000 2.342 104 G HA2 0.367 4.329 3.960 0.004 0.000 0.297 104 G HA3 0.367 4.329 3.960 0.004 0.000 0.297 104 G C -2.798 172.087 174.900 -0.025 0.000 1.313 104 G CA -0.803 44.283 45.100 -0.024 0.000 0.830 104 G HN 0.404 nan 8.290 nan 0.000 0.506 105 P HA 0.486 nan 4.420 nan 0.000 0.272 105 P C -0.076 177.207 177.300 -0.028 0.000 1.230 105 P CA -0.090 62.995 63.100 -0.024 0.000 0.788 105 P CB 0.456 32.143 31.700 -0.021 0.000 0.949 106 K N 1.046 121.428 120.400 -0.030 0.000 2.416 106 K HA 0.418 4.740 4.320 0.004 0.000 0.283 106 K C 0.615 177.196 176.600 -0.032 0.000 1.037 106 K CA -0.153 56.112 56.287 -0.037 0.000 0.995 106 K CB -0.981 31.495 32.500 -0.039 0.000 0.938 106 K HN 0.752 nan 8.250 nan 0.000 0.475 107 T N -1.332 113.200 114.554 -0.037 0.000 2.887 107 T HA 0.794 5.147 4.350 0.004 0.000 0.288 107 T C -0.062 174.612 174.700 -0.042 0.000 1.021 107 T CA -0.023 62.065 62.100 -0.020 0.000 1.000 107 T CB 1.418 70.286 68.868 -0.000 0.000 1.034 107 T HN 1.272 nan 8.240 nan 0.000 0.467 108 S N 1.046 116.737 115.700 -0.015 0.000 2.615 108 S HA 0.839 5.311 4.470 0.004 0.000 0.269 108 S C -1.603 173.034 174.600 0.062 0.000 1.161 108 S CA -1.200 56.954 58.200 -0.076 0.000 0.817 108 S CB 1.495 64.624 63.200 -0.118 0.000 1.131 108 S HN 1.270 nan 8.310 nan 0.000 0.467 109 W N 0.188 121.444 121.300 -0.073 0.000 3.062 109 W HA 0.750 5.412 4.660 0.003 0.000 0.336 109 W C -1.444 175.028 176.519 -0.079 0.000 1.224 109 W CA -0.553 56.755 57.345 -0.061 0.000 1.159 109 W CB 0.823 30.247 29.460 -0.059 0.000 1.454 109 W HN 1.108 nan 8.180 nan 0.000 0.569 110 T N -0.555 114.215 114.554 0.360 0.000 2.896 110 T HA 0.781 5.133 4.350 0.004 0.000 0.297 110 T C -1.447 173.442 174.700 0.315 0.000 1.108 110 T CA -0.850 61.389 62.100 0.231 0.000 1.004 110 T CB 2.331 71.258 68.868 0.098 0.000 1.159 110 T HN 0.529 nan 8.240 nan 0.000 0.499 111 L N 1.119 122.484 121.223 0.238 0.000 2.408 111 L HA 0.749 5.092 4.340 0.004 0.000 0.268 111 L C -0.562 176.476 176.870 0.281 0.000 0.986 111 L CA -0.723 54.227 54.840 0.182 0.000 0.820 111 L CB 2.245 44.337 42.059 0.055 0.000 1.303 111 L HN 0.913 nan 8.230 nan 0.000 0.411 112 E N 3.190 123.543 120.200 0.255 0.000 2.308 112 E HA 0.514 4.866 4.350 0.004 0.000 0.275 112 E C -1.795 174.864 176.600 0.098 0.000 0.890 112 E CA -0.657 55.878 56.400 0.225 0.000 0.754 112 E CB 2.065 31.847 29.700 0.135 0.000 1.207 112 E HN 0.473 nan 8.360 nan 0.000 0.426 113 L N 3.735 124.953 121.223 -0.008 0.000 2.276 113 L HA 0.398 4.740 4.340 0.004 0.000 0.286 113 L C 0.680 177.540 176.870 -0.017 0.000 1.061 113 L CA -0.526 54.257 54.840 -0.095 0.000 0.807 113 L CB 1.336 43.240 42.059 -0.258 0.000 1.177 113 L HN 0.674 nan 8.230 nan 0.000 0.429 114 T N -1.377 113.188 114.554 0.019 0.000 2.824 114 T HA 0.181 4.533 4.350 0.004 0.000 0.277 114 T C 1.027 175.747 174.700 0.033 0.000 0.975 114 T CA 0.018 62.138 62.100 0.033 0.000 0.966 114 T CB 0.968 69.865 68.868 0.048 0.000 1.054 114 T HN 0.599 nan 8.240 nan 0.000 0.533 115 N N -0.156 118.562 118.700 0.030 0.000 2.521 115 N HA 0.073 4.815 4.740 0.004 0.000 0.188 115 N C 0.703 176.234 175.510 0.035 0.000 1.146 115 N CA 0.821 53.886 53.050 0.026 0.000 0.893 115 N CB -0.751 37.748 38.487 0.019 0.000 0.975 115 N HN 0.886 nan 8.380 nan 0.000 0.451 116 D N -4.012 116.418 120.400 0.049 0.000 2.623 116 D HA 0.385 5.028 4.640 0.004 0.000 0.252 116 D C 0.907 177.256 176.300 0.082 0.000 1.294 116 D CA 0.012 54.045 54.000 0.054 0.000 0.824 116 D CB -0.147 40.681 40.800 0.046 0.000 1.070 116 D HN 0.315 nan 8.370 nan 0.000 0.487 117 G N -0.019 108.847 108.800 0.109 0.000 2.132 117 G HA2 -0.276 3.686 3.960 0.004 0.000 0.234 117 G HA3 -0.276 3.686 3.960 0.004 0.000 0.234 117 G C -0.131 174.946 174.900 0.295 0.000 0.989 117 G CA -0.163 45.040 45.100 0.172 0.000 0.676 117 G HN 0.429 nan 8.290 nan 0.000 0.522 118 E N -1.042 119.299 120.200 0.234 0.000 2.222 118 E HA 0.704 5.056 4.350 0.004 0.000 0.267 118 E C -0.665 176.002 176.600 0.111 0.000 0.963 118 E CA -1.061 55.491 56.400 0.254 0.000 0.837 118 E CB 2.067 31.856 29.700 0.149 0.000 1.183 118 E HN 0.186 nan 8.360 nan 0.000 0.403 119 L N 2.550 123.752 121.223 -0.036 0.000 2.325 119 L HA 0.455 4.797 4.340 0.004 0.000 0.281 119 L C -1.412 175.469 176.870 0.017 0.000 1.004 119 L CA -0.181 54.475 54.840 -0.306 0.000 0.823 119 L CB 0.999 42.392 42.059 -1.111 0.000 1.236 119 L HN 0.456 nan 8.230 nan 0.000 0.415 120 I N 4.453 125.046 120.570 0.039 0.000 2.354 120 I HA 0.395 4.567 4.170 0.004 0.000 0.292 120 I C -0.167 176.019 176.117 0.115 0.000 0.989 120 I CA -0.402 60.956 61.300 0.097 0.000 1.188 120 I CB 1.627 39.670 38.000 0.071 0.000 1.342 120 I HN 0.624 nan 8.210 nan 0.000 0.457 121 E N 5.319 125.619 120.200 0.165 0.000 2.179 121 E HA 0.478 4.830 4.350 0.004 0.000 0.275 121 E C -0.880 175.797 176.600 0.128 0.000 0.945 121 E CA -0.541 55.946 56.400 0.145 0.000 0.792 121 E CB 1.546 31.353 29.700 0.179 0.000 1.125 121 E HN 0.665 nan 8.360 nan 0.000 0.397 122 T N 1.564 116.201 114.554 0.138 0.000 2.908 122 T HA 0.670 5.023 4.350 0.004 0.000 0.290 122 T C -0.214 174.585 174.700 0.165 0.000 1.034 122 T CA -0.904 61.271 62.100 0.126 0.000 1.010 122 T CB 1.181 70.108 68.868 0.098 0.000 1.068 122 T HN 0.438 nan 8.240 nan 0.000 0.481 123 M N 2.026 121.710 119.600 0.140 0.000 2.326 123 M HA 0.461 4.943 4.480 0.004 0.000 0.292 123 M C -1.089 175.272 176.300 0.102 0.000 1.081 123 M CA -0.570 54.822 55.300 0.154 0.000 0.919 123 M CB 2.884 35.576 32.600 0.153 0.000 1.634 123 M HN 0.750 nan 8.290 nan 0.000 0.451 124 T N 1.891 116.494 114.554 0.082 0.000 2.893 124 T HA 0.914 5.266 4.350 0.004 0.000 0.293 124 T C -1.140 173.576 174.700 0.026 0.000 1.027 124 T CA -0.728 61.398 62.100 0.043 0.000 0.988 124 T CB 2.029 70.914 68.868 0.028 0.000 1.043 124 T HN 0.784 nan 8.240 nan 0.000 0.461 125 A N 1.677 124.504 122.820 0.011 0.000 2.604 125 A HA 0.673 4.995 4.320 0.004 0.000 0.295 125 A C -0.822 176.757 177.584 -0.008 0.000 1.067 125 A CA -0.783 51.253 52.037 -0.002 0.000 0.683 125 A CB 0.829 19.826 19.000 -0.005 0.000 1.281 125 A HN 0.722 nan 8.150 nan 0.000 0.407 126 D N 0.209 120.602 120.400 -0.012 0.000 2.811 126 D HA -0.221 4.421 4.640 0.004 0.000 0.231 126 D C 0.744 177.037 176.300 -0.010 0.000 1.157 126 D CA 3.545 57.537 54.000 -0.013 0.000 0.716 126 D CB -1.573 39.217 40.800 -0.017 0.000 1.077 126 D HN 1.953 nan 8.370 nan 0.000 0.428 127 D N -3.244 117.152 120.400 -0.007 0.000 3.090 127 D HA -0.214 4.429 4.640 0.004 0.000 0.215 127 D C 0.250 176.549 176.300 -0.001 0.000 1.140 127 D CA 1.276 55.274 54.000 -0.004 0.000 0.937 127 D CB -1.560 39.236 40.800 -0.006 0.000 1.108 127 D HN 0.418 nan 8.370 nan 0.000 0.420 128 V N -0.043 119.871 119.914 -0.000 0.000 2.459 128 V HA 0.732 4.855 4.120 0.004 0.000 0.295 128 V C 0.409 176.512 176.094 0.015 0.000 1.029 128 V CA -0.783 61.519 62.300 0.003 0.000 0.874 128 V CB 2.041 33.861 31.823 -0.006 0.000 0.985 128 V HN 0.631 nan 8.190 nan 0.000 0.438 129 V N 3.829 123.756 119.914 0.022 0.000 2.409 129 V HA 0.331 4.453 4.120 0.004 0.000 0.291 129 V C -0.045 176.078 176.094 0.048 0.000 1.020 129 V CA -0.561 61.761 62.300 0.036 0.000 0.848 129 V CB 1.609 33.452 31.823 0.034 0.000 0.990 129 V HN 1.030 nan 8.190 nan 0.000 0.430 130 C N 5.064 124.406 119.300 0.069 0.000 2.347 130 C HA 0.739 5.201 4.460 0.004 0.000 0.353 130 C C 0.600 175.640 174.990 0.083 0.000 1.273 130 C CA 0.189 59.263 59.018 0.093 0.000 1.861 130 C CB -0.110 27.721 27.740 0.151 0.000 2.420 130 C HN 0.955 nan 8.230 nan 0.000 0.542 131 T N 6.092 120.682 114.554 0.060 0.000 2.807 131 T HA 0.477 4.829 4.350 0.004 0.000 0.279 131 T C -0.898 173.803 174.700 0.002 0.000 0.993 131 T CA -0.482 61.643 62.100 0.042 0.000 0.970 131 T CB 1.121 70.007 68.868 0.030 0.000 0.950 131 T HN 0.730 nan 8.240 nan 0.000 0.441 132 K N 1.889 122.283 120.400 -0.011 0.000 2.378 132 K HA 0.728 5.050 4.320 0.004 0.000 0.252 132 K C -1.287 175.201 176.600 -0.186 0.000 0.931 132 K CA -0.869 55.321 56.287 -0.162 0.000 0.794 132 K CB 2.523 34.919 32.500 -0.174 0.000 1.181 132 K HN 0.276 nan 8.250 nan 0.000 0.425 133 V N 3.747 123.456 119.914 -0.341 0.000 2.495 133 V HA 0.550 4.673 4.120 0.004 0.000 0.298 133 V C -0.987 174.893 176.094 -0.357 0.000 1.031 133 V CA -0.775 61.415 62.300 -0.183 0.000 0.871 133 V CB 0.765 32.544 31.823 -0.073 0.000 0.988 133 V HN 0.564 nan 8.190 nan 0.000 0.432 134 F N 3.018 122.998 119.950 0.051 0.000 2.593 134 F HA 0.849 5.378 4.527 0.004 0.000 0.320 134 F C 0.050 176.038 175.800 0.313 0.000 1.060 134 F CA -1.019 57.078 58.000 0.161 0.000 0.940 134 F CB 2.131 41.244 39.000 0.188 0.000 1.268 134 F HN 0.413 nan 8.300 nan 0.000 0.475 135 V N -1.090 119.164 119.914 0.566 0.000 3.001 135 V HA 0.666 4.789 4.120 0.004 0.000 0.314 135 V C -0.476 175.799 176.094 0.302 0.000 1.099 135 V CA -1.419 61.162 62.300 0.468 0.000 0.989 135 V CB 1.903 33.856 31.823 0.217 0.000 1.040 135 V HN 0.734 nan 8.190 nan 0.000 0.434 136 R N 1.769 122.195 120.500 -0.124 0.000 2.442 136 R HA 0.313 4.655 4.340 0.004 0.000 0.291 136 R C 0.173 176.359 176.300 -0.190 0.000 1.069 136 R CA -0.132 55.677 56.100 -0.485 0.000 1.022 136 R CB 0.947 30.855 30.300 -0.653 0.000 0.976 136 R HN 0.932 nan 8.270 nan 0.000 0.443 137 E N 0.000 120.104 120.200 -0.159 0.000 2.725 137 E HA 0.000 4.352 4.350 0.004 0.000 0.291 137 E CA 0.000 56.352 56.400 -0.081 0.000 0.976 137 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440