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 1xi0_1_A DATA FIRST_RESID 3 DATA SEQUENCE MSYSITLRVY QTNRDRGYFS IVEKTVWHFA NGGTWSEANG AHTLTQGGSG DATA SEQUENCE TSGVLRFLST KGERITVAVG VHNYKRWCDV VTGLKPDETA LVINPQYYNN DATA SEQUENCE GGRDYVREKQ LAEYSVTSAI GTKVEVVYTV AEGNNLEANV IFS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.258 176.300 -0.071 0.000 1.140 3 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 3 M CB 0.000 32.529 32.600 -0.119 0.000 1.302 4 S N 0.826 116.510 115.700 -0.028 0.000 2.687 4 S HA 0.735 5.205 4.470 -0.001 0.000 0.248 4 S C -0.184 174.395 174.600 -0.034 0.000 1.390 4 S CA 0.339 58.567 58.200 0.046 0.000 0.963 4 S CB 0.305 63.522 63.200 0.028 0.000 0.957 4 S HN 1.437 nan 8.310 nan 0.000 0.584 5 Y N -1.231 119.063 120.300 -0.009 0.000 2.524 5 Y HA 0.612 5.162 4.550 -0.001 0.000 0.347 5 Y C 0.498 176.378 175.900 -0.033 0.000 1.005 5 Y CA -0.120 57.973 58.100 -0.012 0.000 1.025 5 Y CB 2.001 40.459 38.460 -0.003 0.000 1.275 5 Y HN 1.051 nan 8.280 nan 0.000 0.460 6 S N 1.199 116.975 115.700 0.127 0.000 2.557 6 S HA 0.865 5.334 4.470 -0.001 0.000 0.291 6 S C -1.023 173.620 174.600 0.072 0.000 1.116 6 S CA -0.308 57.922 58.200 0.050 0.000 0.992 6 S CB 0.609 63.822 63.200 0.020 0.000 1.028 6 S HN 1.009 nan 8.310 nan 0.000 0.484 7 I N 1.730 122.314 120.570 0.023 0.000 2.439 7 I HA 0.810 4.979 4.170 -0.001 0.000 0.283 7 I C 0.142 176.289 176.117 0.050 0.000 1.023 7 I CA -0.726 60.612 61.300 0.063 0.000 1.100 7 I CB 0.545 38.575 38.000 0.051 0.000 1.238 7 I HN 0.544 nan 8.210 nan 0.000 0.445 8 T N 7.225 121.825 114.554 0.076 0.000 2.767 8 T HA 0.755 5.104 4.350 -0.001 0.000 0.288 8 T C -0.199 174.560 174.700 0.099 0.000 0.963 8 T CA -0.048 62.109 62.100 0.095 0.000 1.019 8 T CB 0.696 69.609 68.868 0.075 0.000 0.923 8 T HN 0.557 nan 8.240 nan 0.000 0.468 9 L N 4.105 125.430 121.223 0.169 0.000 2.322 9 L HA 0.597 4.937 4.340 -0.001 0.000 0.281 9 L C 0.346 177.329 176.870 0.188 0.000 1.014 9 L CA -0.864 54.075 54.840 0.166 0.000 0.815 9 L CB 1.592 43.786 42.059 0.225 0.000 1.247 9 L HN 0.381 nan 8.230 nan 0.000 0.421 10 R N 2.575 123.165 120.500 0.149 0.000 2.480 10 R HA 0.598 4.937 4.340 -0.001 0.000 0.306 10 R C -1.232 175.141 176.300 0.121 0.000 0.958 10 R CA -0.784 55.379 56.100 0.105 0.000 0.861 10 R CB 2.523 32.877 30.300 0.089 0.000 1.171 10 R HN 0.290 nan 8.270 nan 0.000 0.445 11 V N 4.175 124.124 119.914 0.059 0.000 2.394 11 V HA 0.311 4.431 4.120 -0.001 0.000 0.282 11 V C -0.821 175.231 176.094 -0.070 0.000 1.031 11 V CA -0.688 61.671 62.300 0.100 0.000 0.881 11 V CB 0.804 32.730 31.823 0.172 0.000 0.982 11 V HN 0.569 nan 8.190 nan 0.000 0.451 12 Y N 2.970 123.319 120.300 0.082 0.000 2.331 12 Y HA 0.505 5.054 4.550 -0.001 0.000 0.338 12 Y C 0.474 176.442 175.900 0.113 0.000 0.992 12 Y CA -0.585 57.559 58.100 0.074 0.000 1.121 12 Y CB 1.498 39.980 38.460 0.036 0.000 1.184 12 Y HN 0.542 nan 8.280 nan 0.000 0.469 13 Q N 1.720 121.635 119.800 0.191 0.000 2.348 13 Q HA 0.257 4.597 4.340 -0.001 0.000 0.265 13 Q C 0.329 176.437 176.000 0.179 0.000 0.998 13 Q CA -0.290 55.610 55.803 0.162 0.000 0.831 13 Q CB 1.831 30.595 28.738 0.042 0.000 1.251 13 Q HN 0.909 nan 8.270 nan 0.000 0.456 14 T N -2.561 112.091 114.554 0.164 0.000 2.990 14 T HA 0.103 4.453 4.350 -0.001 0.000 0.249 14 T C 0.642 175.409 174.700 0.111 0.000 1.039 14 T CA 0.513 62.690 62.100 0.128 0.000 1.036 14 T CB 0.057 68.982 68.868 0.094 0.000 0.994 14 T HN 0.532 nan 8.240 nan 0.000 0.489 15 N N 0.052 118.826 118.700 0.123 0.000 2.448 15 N HA 0.613 5.352 4.740 -0.001 0.000 0.279 15 N C 0.977 176.562 175.510 0.124 0.000 1.025 15 N CA -0.198 52.916 53.050 0.107 0.000 0.898 15 N CB 0.899 39.437 38.487 0.086 0.000 1.303 15 N HN 0.489 nan 8.380 nan 0.000 0.495 16 R N -0.118 120.444 120.500 0.103 0.000 2.303 16 R HA -0.012 4.328 4.340 -0.001 0.000 0.225 16 R C 1.868 178.219 176.300 0.085 0.000 1.114 16 R CA 2.342 58.500 56.100 0.097 0.000 1.007 16 R CB -1.816 28.521 30.300 0.061 0.000 0.861 16 R HN 0.979 nan 8.270 nan 0.000 0.471 17 D N -0.167 120.283 120.400 0.084 0.000 2.095 17 D HA -0.114 4.525 4.640 -0.001 0.000 0.192 17 D C 2.369 178.725 176.300 0.093 0.000 0.990 17 D CA 2.427 56.471 54.000 0.074 0.000 0.836 17 D CB -0.742 40.098 40.800 0.068 0.000 0.979 17 D HN 0.708 nan 8.370 nan 0.000 0.447 18 R N 0.069 120.652 120.500 0.138 0.000 2.369 18 R HA 0.481 4.820 4.340 -0.001 0.000 0.200 18 R C 1.840 178.250 176.300 0.185 0.000 1.046 18 R CA 1.598 57.818 56.100 0.201 0.000 1.057 18 R CB -1.620 28.862 30.300 0.304 0.000 0.888 18 R HN 1.924 nan 8.270 nan 0.000 0.474 19 G N -2.014 106.854 108.800 0.113 0.000 2.760 19 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.246 19 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.246 19 G C -0.671 174.293 174.900 0.107 0.000 1.359 19 G CA -0.027 45.096 45.100 0.038 0.000 0.861 19 G HN 0.897 nan 8.290 nan 0.000 0.541 20 Y N -0.008 120.215 120.300 -0.129 0.000 2.331 20 Y HA 0.700 5.250 4.550 -0.000 0.000 0.338 20 Y C 0.047 175.829 175.900 -0.197 0.000 0.976 20 Y CA -1.260 56.793 58.100 -0.077 0.000 1.137 20 Y CB 0.739 39.165 38.460 -0.057 0.000 1.172 20 Y HN 0.471 nan 8.280 nan 0.000 0.478 21 F N 2.610 122.181 119.950 -0.632 0.000 2.379 21 F HA 0.612 5.139 4.527 -0.001 0.000 0.332 21 F C 0.301 175.860 175.800 -0.402 0.000 1.096 21 F CA -0.202 57.505 58.000 -0.489 0.000 1.105 21 F CB 1.635 40.154 39.000 -0.802 0.000 1.189 21 F HN 0.307 nan 8.300 nan 0.000 0.515 22 S N 2.171 117.894 115.700 0.038 0.000 2.546 22 S HA 0.552 5.021 4.470 -0.001 0.000 0.274 22 S C -0.662 173.912 174.600 -0.043 0.000 1.121 22 S CA -0.777 57.434 58.200 0.018 0.000 0.887 22 S CB 1.617 64.821 63.200 0.007 0.000 1.094 22 S HN 0.371 nan 8.310 nan 0.000 0.474 23 I N 2.602 123.030 120.570 -0.236 0.000 2.618 23 I HA 0.061 4.230 4.170 -0.001 0.000 0.284 23 I C 1.072 177.011 176.117 -0.297 0.000 1.146 23 I CA 0.025 61.011 61.300 -0.523 0.000 1.425 23 I CB 0.784 38.395 38.000 -0.649 0.000 1.383 23 I HN 0.599 nan 8.210 nan 0.000 0.562 24 V N 1.601 121.349 119.914 -0.276 0.000 3.432 24 V HA 0.430 4.550 4.120 -0.001 0.000 0.298 24 V C 0.156 176.155 176.094 -0.159 0.000 1.464 24 V CA 0.036 62.239 62.300 -0.162 0.000 1.046 24 V CB -0.080 31.688 31.823 -0.092 0.000 0.887 24 V HN 0.880 nan 8.190 nan 0.000 0.441 25 E N 0.488 120.548 120.200 -0.234 0.000 2.401 25 E HA 0.481 4.831 4.350 -0.001 0.000 0.283 25 E C -1.880 174.537 176.600 -0.306 0.000 1.053 25 E CA -0.689 55.594 56.400 -0.196 0.000 0.842 25 E CB 1.981 31.614 29.700 -0.111 0.000 1.222 25 E HN 0.333 nan 8.360 nan 0.000 0.429 26 K N 2.265 122.506 120.400 -0.265 0.000 2.615 26 K HA 0.342 4.662 4.320 -0.001 0.000 0.249 26 K C -1.260 175.298 176.600 -0.070 0.000 0.977 26 K CA -0.638 55.403 56.287 -0.408 0.000 0.833 26 K CB 2.031 34.108 32.500 -0.705 0.000 1.208 26 K HN 0.628 nan 8.250 nan 0.000 0.443 27 T N -1.647 112.973 114.554 0.109 0.000 2.932 27 T HA 0.666 5.015 4.350 -0.001 0.000 0.289 27 T C -0.332 174.638 174.700 0.449 0.000 1.039 27 T CA -0.770 61.487 62.100 0.262 0.000 1.024 27 T CB 1.658 70.650 68.868 0.207 0.000 1.090 27 T HN 0.115 nan 8.240 nan 0.000 0.496 28 V N 2.279 122.385 119.914 0.320 0.000 2.531 28 V HA 0.396 4.515 4.120 -0.001 0.000 0.301 28 V C -0.391 175.838 176.094 0.225 0.000 1.034 28 V CA -1.198 61.243 62.300 0.235 0.000 0.865 28 V CB 1.787 33.681 31.823 0.118 0.000 0.995 28 V HN 0.963 nan 8.190 nan 0.000 0.424 29 W N 4.473 125.749 121.300 -0.040 0.000 2.150 29 W HA 0.188 4.847 4.660 -0.001 0.000 0.341 29 W C 1.060 177.466 176.519 -0.189 0.000 1.276 29 W CA 0.068 57.287 57.345 -0.210 0.000 1.238 29 W CB 0.968 30.184 29.460 -0.407 0.000 1.128 29 W HN 0.989 nan 8.180 nan 0.000 0.581 30 H N 1.860 120.329 119.070 -1.001 0.000 2.539 30 H HA 0.271 4.827 4.556 -0.001 0.000 0.269 30 H C 0.120 175.260 175.328 -0.314 0.000 0.980 30 H CA -0.248 55.438 56.048 -0.603 0.000 1.152 30 H CB -0.698 28.703 29.762 -0.603 0.000 1.407 30 H HN 0.180 nan 8.280 nan 0.000 0.564 31 F N 0.928 120.436 119.950 -0.737 0.000 2.373 31 F HA 0.366 4.893 4.527 -0.001 0.000 0.302 31 F C 1.403 177.158 175.800 -0.076 0.000 1.247 31 F CA -0.890 56.943 58.000 -0.279 0.000 1.169 31 F CB 0.421 39.362 39.000 -0.098 0.000 1.309 31 F HN 0.340 nan 8.300 nan 0.000 0.537 32 A N 1.984 124.914 122.820 0.184 0.000 2.748 32 A HA -0.319 4.001 4.320 -0.001 0.000 0.297 32 A C 0.499 178.134 177.584 0.084 0.000 1.508 32 A CA 0.835 52.942 52.037 0.116 0.000 0.799 32 A CB -2.258 16.825 19.000 0.139 0.000 1.011 32 A HN 0.930 nan 8.150 nan 0.000 0.500 33 N N -3.286 115.455 118.700 0.069 0.000 2.776 33 N HA -0.172 4.567 4.740 -0.001 0.000 0.250 33 N C 1.349 176.881 175.510 0.037 0.000 1.112 33 N CA 1.956 55.034 53.050 0.047 0.000 0.733 33 N CB -1.716 36.795 38.487 0.039 0.000 1.097 33 N HN 2.622 nan 8.380 nan 0.000 0.558 34 G N -0.844 107.979 108.800 0.037 0.000 2.552 34 G HA2 0.223 4.182 3.960 -0.001 0.000 0.265 34 G HA3 0.223 4.182 3.960 -0.001 0.000 0.265 34 G C 0.249 175.156 174.900 0.011 0.000 1.234 34 G CA 0.614 45.724 45.100 0.017 0.000 0.944 34 G HN 1.455 nan 8.290 nan 0.000 0.568 35 G N -3.242 105.555 108.800 -0.006 0.000 2.317 35 G HA2 0.812 4.772 3.960 -0.001 0.000 0.293 35 G HA3 0.812 4.772 3.960 -0.001 0.000 0.293 35 G C -0.521 174.350 174.900 -0.048 0.000 1.287 35 G CA 0.885 45.961 45.100 -0.040 0.000 0.850 35 G HN 2.776 nan 8.290 nan 0.000 0.515 36 T N -3.099 111.395 114.554 -0.100 0.000 2.889 36 T HA 0.616 4.966 4.350 -0.001 0.000 0.315 36 T C -1.669 172.961 174.700 -0.117 0.000 1.291 36 T CA -0.636 61.437 62.100 -0.045 0.000 1.028 36 T CB 1.912 70.790 68.868 0.016 0.000 1.235 36 T HN 0.689 nan 8.240 nan 0.000 0.491 37 W N 1.865 123.188 121.300 0.040 0.000 2.417 37 W HA 0.634 5.294 4.660 -0.001 0.000 0.317 37 W C 0.489 177.039 176.519 0.052 0.000 1.121 37 W CA -0.110 57.265 57.345 0.049 0.000 1.208 37 W CB 1.905 31.391 29.460 0.043 0.000 1.253 37 W HN 1.039 nan 8.180 nan 0.000 0.533 38 S N 1.251 117.159 115.700 0.347 0.000 2.627 38 S HA 0.721 5.191 4.470 -0.001 0.000 0.283 38 S C -1.223 173.499 174.600 0.203 0.000 1.127 38 S CA -1.134 57.191 58.200 0.208 0.000 0.863 38 S CB 2.538 65.804 63.200 0.110 0.000 1.121 38 S HN 0.542 nan 8.310 nan 0.000 0.479 39 E N -0.246 120.007 120.200 0.089 0.000 2.331 39 E HA 0.686 5.035 4.350 -0.001 0.000 0.275 39 E C -1.618 174.953 176.600 -0.047 0.000 0.895 39 E CA -0.992 55.385 56.400 -0.037 0.000 0.753 39 E CB 1.956 31.617 29.700 -0.065 0.000 1.216 39 E HN 1.158 nan 8.360 nan 0.000 0.434 40 A N 2.235 125.002 122.820 -0.089 0.000 2.582 40 A HA 0.542 4.861 4.320 -0.001 0.000 0.297 40 A C 0.043 177.590 177.584 -0.062 0.000 1.059 40 A CA 0.114 52.120 52.037 -0.052 0.000 0.705 40 A CB 0.520 19.508 19.000 -0.019 0.000 1.279 40 A HN 1.379 nan 8.150 nan 0.000 0.404 41 N N -0.093 118.580 118.700 -0.045 0.000 2.710 41 N HA 0.250 4.990 4.740 -0.001 0.000 0.249 41 N C 2.174 177.650 175.510 -0.056 0.000 1.059 41 N CA 2.167 55.194 53.050 -0.037 0.000 0.720 41 N CB -1.698 36.776 38.487 -0.021 0.000 0.983 41 N HN 2.895 nan 8.380 nan 0.000 0.544 42 G N -4.133 104.614 108.800 -0.087 0.000 2.153 42 G HA2 0.288 4.247 3.960 -0.001 0.000 0.252 42 G HA3 0.288 4.247 3.960 -0.001 0.000 0.252 42 G C 0.333 175.140 174.900 -0.156 0.000 0.994 42 G CA 1.543 46.578 45.100 -0.109 0.000 0.698 42 G HN 2.515 nan 8.290 nan 0.000 0.521 43 A N 0.171 122.880 122.820 -0.186 0.000 2.355 43 A HA 0.794 5.113 4.320 -0.001 0.000 0.324 43 A C -0.337 177.099 177.584 -0.245 0.000 1.117 43 A CA -0.671 51.285 52.037 -0.135 0.000 0.785 43 A CB 0.981 19.968 19.000 -0.022 0.000 1.254 43 A HN 0.418 nan 8.150 nan 0.000 0.453 44 H N 1.267 120.419 119.070 0.136 0.000 2.504 44 H HA 0.435 4.990 4.556 -0.001 0.000 0.322 44 H C -0.653 174.858 175.328 0.305 0.000 1.055 44 H CA 0.027 56.217 56.048 0.237 0.000 1.231 44 H CB 1.569 31.471 29.762 0.233 0.000 1.417 44 H HN 0.593 nan 8.280 nan 0.000 0.472 45 T N 3.975 118.739 114.554 0.349 0.000 2.823 45 T HA 0.246 4.595 4.350 -0.001 0.000 0.279 45 T C -0.107 174.562 174.700 -0.051 0.000 0.998 45 T CA -0.699 61.492 62.100 0.152 0.000 0.994 45 T CB 1.441 70.352 68.868 0.071 0.000 0.960 45 T HN 0.231 nan 8.240 nan 0.000 0.448 46 L N 3.523 124.525 121.223 -0.368 0.000 2.295 46 L HA 0.685 5.024 4.340 -0.001 0.000 0.281 46 L C 0.317 176.976 176.870 -0.351 0.000 1.018 46 L CA -0.078 54.289 54.840 -0.789 0.000 0.841 46 L CB 0.283 41.643 42.059 -1.165 0.000 1.218 46 L HN 0.880 nan 8.230 nan 0.000 0.424 47 T N 2.865 117.271 114.554 -0.247 0.000 2.771 47 T HA 0.637 4.986 4.350 -0.001 0.000 0.291 47 T C -0.099 174.545 174.700 -0.094 0.000 0.954 47 T CA -0.353 61.683 62.100 -0.106 0.000 1.045 47 T CB 0.343 69.177 68.868 -0.056 0.000 0.917 47 T HN 0.669 nan 8.240 nan 0.000 0.484 48 Q N 1.493 121.285 119.800 -0.013 0.000 2.337 48 Q HA 0.560 4.900 4.340 -0.001 0.000 0.266 48 Q C 0.960 177.010 176.000 0.084 0.000 1.023 48 Q CA -0.856 54.962 55.803 0.025 0.000 0.829 48 Q CB 1.879 30.642 28.738 0.041 0.000 1.306 48 Q HN 0.761 nan 8.270 nan 0.000 0.449 49 G N 1.411 110.252 108.800 0.069 0.000 3.356 49 G HA2 0.414 4.373 3.960 -0.001 0.000 0.239 49 G HA3 0.414 4.373 3.960 -0.001 0.000 0.239 49 G C 0.393 175.365 174.900 0.121 0.000 1.252 49 G CA 0.536 45.682 45.100 0.077 0.000 1.611 49 G HN 0.855 nan 8.290 nan 0.000 0.580 50 G N -0.933 107.994 108.800 0.213 0.000 2.362 50 G HA2 0.159 4.118 3.960 -0.001 0.000 0.517 50 G HA3 0.159 4.118 3.960 -0.001 0.000 0.517 50 G C -0.249 174.767 174.900 0.193 0.000 1.256 50 G CA -0.163 45.122 45.100 0.309 0.000 1.027 50 G HN 0.837 nan 8.290 nan 0.000 0.491 51 S N -0.531 115.218 115.700 0.081 0.000 2.610 51 S HA 0.634 5.103 4.470 -0.001 0.000 0.273 51 S C 1.287 175.910 174.600 0.037 0.000 1.274 51 S CA 1.478 59.590 58.200 -0.147 0.000 1.023 51 S CB 0.846 63.945 63.200 -0.169 0.000 0.962 51 S HN 2.706 nan 8.310 nan 0.000 0.523 52 G N 1.475 110.345 108.800 0.116 0.000 2.154 52 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.186 52 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.186 52 G C 0.133 175.336 174.900 0.505 0.000 1.000 52 G CA 0.195 45.479 45.100 0.307 0.000 0.664 52 G HN 1.006 nan 8.290 nan 0.000 0.513 53 T N -0.948 113.845 114.554 0.398 0.000 2.654 53 T HA 0.900 5.249 4.350 -0.001 0.000 0.289 53 T C -0.006 174.915 174.700 0.369 0.000 1.062 53 T CA 1.249 63.604 62.100 0.426 0.000 1.041 53 T CB 1.743 70.771 68.868 0.266 0.000 1.417 53 T HN 1.687 nan 8.240 nan 0.000 0.510 54 S N -1.137 114.736 115.700 0.288 0.000 2.714 54 S HA 0.845 5.314 4.470 -0.001 0.000 0.280 54 S C -0.501 174.156 174.600 0.094 0.000 1.200 54 S CA -0.245 58.024 58.200 0.115 0.000 0.900 54 S CB 0.978 64.273 63.200 0.158 0.000 1.235 54 S HN 1.449 nan 8.310 nan 0.000 0.512 55 G N -0.771 108.060 108.800 0.052 0.000 2.677 55 G HA2 0.618 4.577 3.960 -0.001 0.000 0.291 55 G HA3 0.618 4.577 3.960 -0.001 0.000 0.291 55 G C -2.069 173.032 174.900 0.336 0.000 1.435 55 G CA -0.489 44.773 45.100 0.270 0.000 0.826 55 G HN 1.187 nan 8.290 nan 0.000 0.491 56 V N 0.620 120.768 119.914 0.389 0.000 2.709 56 V HA 0.585 4.704 4.120 -0.001 0.000 0.308 56 V C -0.388 175.674 176.094 -0.054 0.000 1.062 56 V CA -0.662 61.744 62.300 0.176 0.000 0.901 56 V CB 1.790 33.699 31.823 0.143 0.000 1.003 56 V HN 0.650 nan 8.190 nan 0.000 0.425 57 L N 4.379 125.505 121.223 -0.162 0.000 2.322 57 L HA 0.664 5.003 4.340 -0.001 0.000 0.281 57 L C -0.087 176.605 176.870 -0.297 0.000 1.014 57 L CA -0.515 54.042 54.840 -0.472 0.000 0.815 57 L CB 1.796 43.503 42.059 -0.587 0.000 1.247 57 L HN 0.571 nan 8.230 nan 0.000 0.421 58 R N 2.504 122.769 120.500 -0.391 0.000 2.387 58 R HA 0.590 4.929 4.340 -0.001 0.000 0.314 58 R C -1.450 174.663 176.300 -0.313 0.000 0.958 58 R CA -0.408 55.591 56.100 -0.168 0.000 0.846 58 R CB 1.018 31.271 30.300 -0.079 0.000 1.147 58 R HN 0.308 nan 8.270 nan 0.000 0.447 59 F N 3.788 123.771 119.950 0.055 0.000 2.470 59 F HA 0.505 5.031 4.527 -0.001 0.000 0.329 59 F C -0.132 175.763 175.800 0.159 0.000 1.072 59 F CA -0.842 57.222 58.000 0.107 0.000 0.989 59 F CB 1.591 40.715 39.000 0.206 0.000 1.193 59 F HN 0.204 nan 8.300 nan 0.000 0.481 60 L N 2.459 123.829 121.223 0.246 0.000 2.439 60 L HA 0.462 4.802 4.340 -0.001 0.000 0.270 60 L C -0.347 176.368 176.870 -0.257 0.000 0.972 60 L CA -0.414 54.440 54.840 0.024 0.000 0.836 60 L CB 1.694 43.739 42.059 -0.023 0.000 1.255 60 L HN 0.834 nan 8.230 nan 0.000 0.404 61 S N 0.998 116.239 115.700 -0.766 0.000 2.681 61 S HA 0.218 4.687 4.470 -0.001 0.000 0.270 61 S C 1.112 175.430 174.600 -0.469 0.000 1.209 61 S CA 0.169 57.678 58.200 -1.152 0.000 0.988 61 S CB 1.386 63.392 63.200 -1.989 0.000 1.006 61 S HN 0.742 nan 8.310 nan 0.000 0.558 62 T N -3.924 110.443 114.554 -0.311 0.000 3.160 62 T HA 0.191 4.540 4.350 -0.001 0.000 0.257 62 T C 1.183 175.804 174.700 -0.132 0.000 1.147 62 T CA 0.761 62.775 62.100 -0.143 0.000 1.064 62 T CB -0.721 68.115 68.868 -0.054 0.000 0.949 62 T HN 0.869 nan 8.240 nan 0.000 0.526 63 K N 0.824 121.113 120.400 -0.186 0.000 2.493 63 K HA 0.662 4.982 4.320 -0.001 0.000 0.207 63 K C 1.534 178.071 176.600 -0.105 0.000 1.033 63 K CA 0.111 56.329 56.287 -0.115 0.000 1.161 63 K CB -1.084 31.363 32.500 -0.088 0.000 0.873 63 K HN 0.839 nan 8.250 nan 0.000 0.491 64 G N 0.516 109.241 108.800 -0.125 0.000 2.168 64 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.257 64 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.257 64 G C 0.061 174.924 174.900 -0.061 0.000 0.997 64 G CA 0.517 45.568 45.100 -0.082 0.000 0.708 64 G HN 0.789 nan 8.290 nan 0.000 0.520 65 E N -0.057 120.080 120.200 -0.105 0.000 2.343 65 E HA 0.585 4.935 4.350 -0.001 0.000 0.269 65 E C 0.419 177.074 176.600 0.091 0.000 1.047 65 E CA -0.774 55.636 56.400 0.017 0.000 0.874 65 E CB 0.433 30.193 29.700 0.099 0.000 1.033 65 E HN 0.390 nan 8.360 nan 0.000 0.409 66 R N 4.184 124.785 120.500 0.167 0.000 2.451 66 R HA 0.506 4.845 4.340 -0.001 0.000 0.307 66 R C -0.758 175.689 176.300 0.246 0.000 0.965 66 R CA -0.434 55.783 56.100 0.196 0.000 0.865 66 R CB 1.171 31.538 30.300 0.111 0.000 1.174 66 R HN 0.493 nan 8.270 nan 0.000 0.455 67 I N 1.385 122.154 120.570 0.332 0.000 2.828 67 I HA 0.433 4.603 4.170 -0.001 0.000 0.302 67 I C -0.093 176.212 176.117 0.313 0.000 1.101 67 I CA -0.880 60.594 61.300 0.291 0.000 1.031 67 I CB 2.805 40.975 38.000 0.282 0.000 1.231 67 I HN 0.597 nan 8.210 nan 0.000 0.427 68 T N 1.402 116.098 114.554 0.235 0.000 2.893 68 T HA 0.737 5.086 4.350 -0.001 0.000 0.291 68 T C -0.828 173.993 174.700 0.202 0.000 1.028 68 T CA -0.763 61.473 62.100 0.227 0.000 0.995 68 T CB 2.008 70.976 68.868 0.167 0.000 1.051 68 T HN 0.200 nan 8.240 nan 0.000 0.470 69 V N 1.849 121.888 119.914 0.208 0.000 2.407 69 V HA 0.734 4.854 4.120 -0.001 0.000 0.291 69 V C 0.249 176.376 176.094 0.054 0.000 1.018 69 V CA -0.907 61.471 62.300 0.129 0.000 0.842 69 V CB 1.062 32.995 31.823 0.183 0.000 0.996 69 V HN 1.295 nan 8.190 nan 0.000 0.426 70 A N 5.031 127.820 122.820 -0.052 0.000 2.292 70 A HA 0.876 5.196 4.320 -0.001 0.000 0.319 70 A C -0.745 176.536 177.584 -0.505 0.000 1.206 70 A CA -0.473 51.406 52.037 -0.263 0.000 0.835 70 A CB 1.307 20.034 19.000 -0.454 0.000 1.164 70 A HN 0.689 nan 8.150 nan 0.000 0.505 71 V N 1.793 121.387 119.914 -0.533 0.000 2.686 71 V HA 0.840 4.960 4.120 -0.001 0.000 0.306 71 V C 0.476 176.131 176.094 -0.731 0.000 1.065 71 V CA 0.450 62.399 62.300 -0.584 0.000 0.894 71 V CB 1.870 33.598 31.823 -0.159 0.000 1.004 71 V HN 1.534 nan 8.190 nan 0.000 0.424 72 G N 2.824 110.993 108.800 -1.052 0.000 2.554 72 G HA2 0.624 4.584 3.960 -0.001 0.000 0.306 72 G HA3 0.624 4.584 3.960 -0.001 0.000 0.306 72 G C -2.055 172.614 174.900 -0.385 0.000 1.320 72 G CA -0.435 44.305 45.100 -0.601 0.000 0.800 72 G HN 0.579 nan 8.290 nan 0.000 0.481 73 V N 0.590 120.523 119.914 0.031 0.000 2.531 73 V HA 0.555 4.674 4.120 -0.001 0.000 0.301 73 V C -1.073 175.189 176.094 0.281 0.000 1.034 73 V CA -0.656 61.660 62.300 0.026 0.000 0.865 73 V CB 1.438 32.984 31.823 -0.461 0.000 0.995 73 V HN 0.883 nan 8.190 nan 0.000 0.424 74 H N 4.037 123.233 119.070 0.211 0.000 2.587 74 H HA 0.512 5.067 4.556 -0.001 0.000 0.325 74 H C 0.671 176.000 175.328 0.001 0.000 1.012 74 H CA 0.733 56.821 56.048 0.067 0.000 1.213 74 H CB 0.850 30.558 29.762 -0.089 0.000 1.431 74 H HN 0.993 nan 8.280 nan 0.000 0.492 75 N N 2.015 120.469 118.700 -0.410 0.000 2.727 75 N HA -0.202 4.537 4.740 -0.001 0.000 0.249 75 N C 0.934 176.368 175.510 -0.127 0.000 1.048 75 N CA 1.332 54.196 53.050 -0.309 0.000 0.714 75 N CB -2.870 35.365 38.487 -0.421 0.000 0.959 75 N HN 2.056 nan 8.380 nan 0.000 0.544 76 Y N -5.060 115.179 120.300 -0.102 0.000 3.825 76 Y HA 0.284 4.834 4.550 -0.001 0.000 0.221 76 Y C 1.019 176.938 175.900 0.032 0.000 1.195 76 Y CA 1.888 59.992 58.100 0.007 0.000 1.699 76 Y CB -2.330 36.203 38.460 0.122 0.000 1.531 76 Y HN 2.762 nan 8.280 nan 0.000 0.640 77 K N 1.323 121.709 120.400 -0.023 0.000 2.619 77 K HA 0.714 5.033 4.320 -0.001 0.000 0.251 77 K C 0.045 176.643 176.600 -0.003 0.000 0.987 77 K CA -0.404 55.881 56.287 -0.005 0.000 0.844 77 K CB 1.072 33.576 32.500 0.006 0.000 1.237 77 K HN 1.774 nan 8.250 nan 0.000 0.447 78 R N 2.398 122.834 120.500 -0.106 0.000 2.811 78 R HA 0.354 4.694 4.340 -0.001 0.000 0.265 78 R C -0.221 176.026 176.300 -0.089 0.000 1.026 78 R CA 0.382 56.351 56.100 -0.218 0.000 1.142 78 R CB 0.204 30.115 30.300 -0.649 0.000 1.027 78 R HN 1.060 nan 8.270 nan 0.000 0.465 79 W N 0.587 121.761 121.300 -0.210 0.000 3.042 79 W HA 0.563 5.223 4.660 -0.001 0.000 0.342 79 W C -1.602 174.943 176.519 0.044 0.000 1.240 79 W CA -1.098 56.187 57.345 -0.102 0.000 1.166 79 W CB 0.339 29.733 29.460 -0.110 0.000 1.469 79 W HN 0.915 nan 8.180 nan 0.000 0.579 80 C N 0.232 119.670 119.300 0.230 0.000 3.321 80 C HA 0.819 5.278 4.460 -0.001 0.000 0.329 80 C C -1.380 173.647 174.990 0.061 0.000 1.394 80 C CA -0.454 58.566 59.018 0.003 0.000 1.291 80 C CB 1.650 29.484 27.740 0.158 0.000 1.606 80 C HN 0.822 nan 8.230 nan 0.000 0.463 81 D N -0.798 119.547 120.400 -0.090 0.000 2.706 81 D HA 0.662 5.302 4.640 -0.001 0.000 0.227 81 D C -1.702 174.541 176.300 -0.095 0.000 1.233 81 D CA -0.189 53.668 54.000 -0.238 0.000 0.768 81 D CB 2.247 43.103 40.800 0.092 0.000 1.490 81 D HN 0.776 nan 8.370 nan 0.000 0.458 82 V N 1.943 121.801 119.914 -0.093 0.000 2.638 82 V HA 0.631 4.750 4.120 -0.001 0.000 0.306 82 V C -0.490 175.702 176.094 0.163 0.000 1.052 82 V CA -0.767 61.613 62.300 0.134 0.000 0.885 82 V CB 1.862 33.827 31.823 0.238 0.000 0.999 82 V HN 0.494 nan 8.190 nan 0.000 0.424 83 V N 3.483 123.481 119.914 0.141 0.000 2.448 83 V HA 0.577 4.696 4.120 -0.001 0.000 0.295 83 V C 0.234 176.398 176.094 0.118 0.000 1.025 83 V CA -0.223 62.150 62.300 0.121 0.000 0.859 83 V CB 1.960 33.846 31.823 0.106 0.000 0.988 83 V HN 0.953 nan 8.190 nan 0.000 0.431 84 T N 2.159 116.775 114.554 0.104 0.000 2.937 84 T HA 0.592 4.942 4.350 -0.001 0.000 0.283 84 T C 0.993 175.749 174.700 0.094 0.000 1.012 84 T CA 0.394 62.556 62.100 0.103 0.000 0.997 84 T CB 1.406 70.325 68.868 0.085 0.000 1.136 84 T HN 1.413 nan 8.240 nan 0.000 0.551 85 G N 1.179 110.042 108.800 0.104 0.000 2.390 85 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.299 85 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.299 85 G C 0.050 174.994 174.900 0.073 0.000 1.002 85 G CA 0.129 45.280 45.100 0.085 0.000 0.979 85 G HN 0.588 nan 8.290 nan 0.000 0.513 86 L N -0.440 120.835 121.223 0.086 0.000 2.439 86 L HA 0.266 4.606 4.340 -0.001 0.000 0.269 86 L C 1.310 178.214 176.870 0.056 0.000 1.179 86 L CA -0.275 54.607 54.840 0.071 0.000 0.828 86 L CB 0.419 42.529 42.059 0.084 0.000 1.106 86 L HN 0.156 nan 8.230 nan 0.000 0.467 87 K N 2.622 123.048 120.400 0.043 0.000 2.168 87 K HA 0.170 4.490 4.320 -0.001 0.000 0.258 87 K C -1.756 174.863 176.600 0.032 0.000 1.010 87 K CA -1.553 54.753 56.287 0.033 0.000 0.929 87 K CB 0.430 32.945 32.500 0.025 0.000 0.998 87 K HN 0.257 nan 8.250 nan 0.000 0.479 88 P HA -0.182 nan 4.420 nan 0.000 0.218 88 P C 0.446 177.758 177.300 0.019 0.000 1.148 88 P CA 1.367 64.479 63.100 0.020 0.000 0.822 88 P CB 0.106 31.814 31.700 0.013 0.000 0.784 89 D N -0.913 119.499 120.400 0.020 0.000 2.325 89 D HA -0.058 4.582 4.640 -0.001 0.000 0.225 89 D C 0.434 176.749 176.300 0.025 0.000 1.096 89 D CA 0.139 54.151 54.000 0.020 0.000 0.844 89 D CB -0.590 40.220 40.800 0.017 0.000 0.925 89 D HN 0.220 nan 8.370 nan 0.000 0.513 90 E N 1.696 121.913 120.200 0.029 0.000 2.427 90 E HA 0.096 4.445 4.350 -0.001 0.000 0.259 90 E C 0.003 176.628 176.600 0.042 0.000 1.267 90 E CA -0.356 56.064 56.400 0.034 0.000 1.425 90 E CB 0.048 29.769 29.700 0.034 0.000 1.482 90 E HN 0.221 nan 8.360 nan 0.000 0.460 91 T N -1.976 112.602 114.554 0.039 0.000 2.726 91 T HA 0.244 4.594 4.350 -0.001 0.000 0.294 91 T C 1.400 176.134 174.700 0.057 0.000 1.013 91 T CA -0.046 62.078 62.100 0.041 0.000 0.996 91 T CB 1.471 70.359 68.868 0.032 0.000 1.016 91 T HN 0.201 nan 8.240 nan 0.000 0.529 92 A N 0.174 123.026 122.820 0.054 0.000 2.070 92 A HA 0.098 4.417 4.320 -0.001 0.000 0.220 92 A C 2.356 180.007 177.584 0.113 0.000 1.159 92 A CA 0.903 52.989 52.037 0.081 0.000 0.656 92 A CB -0.990 18.041 19.000 0.051 0.000 0.800 92 A HN 0.822 nan 8.150 nan 0.000 0.453 93 L N -0.815 120.465 121.223 0.096 0.000 2.217 93 L HA -0.098 4.241 4.340 -0.001 0.000 0.211 93 L C 2.278 179.218 176.870 0.117 0.000 1.107 93 L CA 0.662 55.573 54.840 0.119 0.000 0.783 93 L CB -0.268 41.846 42.059 0.091 0.000 0.919 93 L HN 0.274 nan 8.230 nan 0.000 0.442 94 V N -0.149 119.816 119.914 0.086 0.000 2.446 94 V HA -0.169 3.950 4.120 -0.001 0.000 0.244 94 V C 2.694 178.823 176.094 0.059 0.000 1.039 94 V CA 1.610 63.950 62.300 0.066 0.000 1.045 94 V CB -0.297 31.552 31.823 0.045 0.000 0.681 94 V HN 0.387 nan 8.190 nan 0.000 0.459 95 I N 0.030 120.646 120.570 0.077 0.000 2.193 95 I HA -0.136 4.033 4.170 -0.001 0.000 0.240 95 I C 2.372 178.586 176.117 0.161 0.000 1.084 95 I CA 2.396 63.745 61.300 0.082 0.000 1.365 95 I CB -1.338 36.738 38.000 0.127 0.000 1.064 95 I HN 0.435 nan 8.210 nan 0.000 0.410 96 N N 0.575 119.415 118.700 0.234 0.000 2.094 96 N HA -0.135 4.605 4.740 -0.001 0.000 0.191 96 N C -0.266 175.311 175.510 0.111 0.000 1.023 96 N CA 2.221 55.447 53.050 0.293 0.000 0.857 96 N CB -1.140 37.510 38.487 0.272 0.000 1.013 96 N HN 0.446 nan 8.380 nan 0.000 0.426 97 P HA -0.013 nan 4.420 nan 0.000 0.221 97 P C 0.964 178.175 177.300 -0.149 0.000 1.150 97 P CA 1.020 64.014 63.100 -0.175 0.000 0.800 97 P CB -0.047 31.775 31.700 0.202 0.000 0.787 98 Q N -1.871 117.848 119.800 -0.134 0.000 2.439 98 Q HA -0.144 4.195 4.340 -0.001 0.000 0.211 98 Q C 1.041 176.798 176.000 -0.405 0.000 0.978 98 Q CA 1.038 56.691 55.803 -0.248 0.000 0.897 98 Q CB -0.513 28.040 28.738 -0.308 0.000 0.956 98 Q HN 0.447 nan 8.270 nan 0.000 0.483 99 Y N -1.471 118.646 120.300 -0.306 0.000 2.546 99 Y HA -0.008 4.541 4.550 -0.001 0.000 0.287 99 Y C 0.086 175.455 175.900 -0.884 0.000 1.158 99 Y CA 0.171 57.913 58.100 -0.596 0.000 1.307 99 Y CB 0.426 38.481 38.460 -0.675 0.000 1.036 99 Y HN 0.021 nan 8.280 nan 0.000 0.532 100 Y N -1.512 118.592 120.300 -0.327 0.000 2.698 100 Y HA 0.284 4.833 4.550 -0.001 0.000 0.332 100 Y C 0.479 176.355 175.900 -0.040 0.000 1.119 100 Y CA -2.536 55.451 58.100 -0.189 0.000 1.109 100 Y CB 0.433 38.717 38.460 -0.294 0.000 1.308 100 Y HN -0.148 nan 8.280 nan 0.000 0.499 101 N N 1.698 120.570 118.700 0.287 0.000 2.716 101 N HA -0.267 4.473 4.740 -0.001 0.000 0.250 101 N C -0.874 174.695 175.510 0.098 0.000 1.033 101 N CA 1.104 54.285 53.050 0.220 0.000 0.727 101 N CB -1.282 37.368 38.487 0.271 0.000 0.950 101 N HN 0.830 nan 8.380 nan 0.000 0.541 102 N N -2.258 116.462 118.700 0.033 0.000 2.714 102 N HA -0.186 4.553 4.740 -0.001 0.000 0.252 102 N C 1.096 176.587 175.510 -0.032 0.000 1.014 102 N CA 1.096 54.135 53.050 -0.019 0.000 0.735 102 N CB -1.371 37.117 38.487 0.002 0.000 0.924 102 N HN 0.719 nan 8.380 nan 0.000 0.540 103 G N -1.069 107.696 108.800 -0.058 0.000 2.813 103 G HA2 0.324 4.284 3.960 -0.001 0.000 0.209 103 G HA3 0.324 4.284 3.960 -0.001 0.000 0.209 103 G C 1.257 176.081 174.900 -0.125 0.000 1.150 103 G CA 0.995 46.053 45.100 -0.070 0.000 0.785 103 G HN 0.860 nan 8.290 nan 0.000 0.535 104 G N -0.124 108.581 108.800 -0.158 0.000 2.545 104 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.195 104 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.195 104 G C 0.970 175.724 174.900 -0.243 0.000 1.009 104 G CA -0.008 44.988 45.100 -0.173 0.000 0.703 104 G HN 0.449 nan 8.290 nan 0.000 0.479 105 R N 0.486 120.767 120.500 -0.364 0.000 2.596 105 R HA 0.281 4.620 4.340 -0.001 0.000 0.369 105 R C 0.767 176.830 176.300 -0.395 0.000 1.042 105 R CA 0.275 56.109 56.100 -0.443 0.000 1.120 105 R CB 0.351 30.147 30.300 -0.841 0.000 1.353 105 R HN 0.198 nan 8.270 nan 0.000 0.564 106 D N 0.717 120.904 120.400 -0.355 0.000 2.182 106 D HA -0.246 4.393 4.640 -0.001 0.000 0.201 106 D C 2.119 178.183 176.300 -0.393 0.000 0.986 106 D CA 1.935 55.693 54.000 -0.404 0.000 0.847 106 D CB -0.321 40.303 40.800 -0.294 0.000 0.942 106 D HN 0.397 nan 8.370 nan 0.000 0.467 107 Y N 0.924 121.056 120.300 -0.279 0.000 2.053 107 Y HA -0.089 4.460 4.550 -0.001 0.000 0.277 107 Y C 2.902 178.647 175.900 -0.258 0.000 1.159 107 Y CA 2.479 60.442 58.100 -0.228 0.000 1.125 107 Y CB -1.229 37.139 38.460 -0.153 0.000 0.969 107 Y HN 0.121 nan 8.280 nan 0.000 0.492 108 V N 1.157 120.930 119.914 -0.235 0.000 2.282 108 V HA -0.303 3.816 4.120 -0.001 0.000 0.249 108 V C 2.375 178.255 176.094 -0.355 0.000 1.057 108 V CA 3.778 65.960 62.300 -0.197 0.000 1.032 108 V CB -1.099 30.670 31.823 -0.091 0.000 0.645 108 V HN 0.641 nan 8.190 nan 0.000 0.447 109 R N 0.147 120.222 120.500 -0.708 0.000 2.091 109 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 109 R C 2.252 177.891 176.300 -1.101 0.000 1.136 109 R CA 2.354 57.558 56.100 -1.493 0.000 0.959 109 R CB -0.445 28.716 30.300 -1.898 0.000 0.856 109 R HN 0.637 nan 8.270 nan 0.000 0.437 110 E N 0.613 120.315 120.200 -0.830 0.000 2.204 110 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 110 E C 2.027 178.487 176.600 -0.234 0.000 0.990 110 E CA 1.737 57.762 56.400 -0.625 0.000 0.821 110 E CB -0.835 28.629 29.700 -0.394 0.000 0.750 110 E HN 0.722 nan 8.360 nan 0.000 0.477 111 K N -0.892 119.387 120.400 -0.201 0.000 2.442 111 K HA 0.238 4.558 4.320 -0.001 0.000 0.198 111 K C 1.848 178.448 176.600 0.000 0.000 1.042 111 K CA 1.965 58.212 56.287 -0.067 0.000 0.958 111 K CB -1.506 30.968 32.500 -0.043 0.000 0.766 111 K HN 1.664 nan 8.250 nan 0.000 0.474 112 Q N -0.506 119.299 119.800 0.008 0.000 2.426 112 Q HA -0.125 4.214 4.340 -0.001 0.000 0.359 112 Q C 0.208 176.270 176.000 0.104 0.000 1.381 112 Q CA 1.360 57.237 55.803 0.124 0.000 1.060 112 Q CB -2.715 26.090 28.738 0.111 0.000 1.253 112 Q HN 0.734 nan 8.270 nan 0.000 0.363 113 L N -0.908 120.403 121.223 0.147 0.000 2.439 113 L HA 0.525 4.864 4.340 -0.001 0.000 0.269 113 L C 1.521 178.448 176.870 0.095 0.000 1.179 113 L CA 0.333 55.252 54.840 0.132 0.000 0.828 113 L CB 1.286 43.457 42.059 0.187 0.000 1.106 113 L HN 0.617 nan 8.230 nan 0.000 0.467 114 A N 2.799 125.672 122.820 0.089 0.000 2.465 114 A HA 0.269 4.588 4.320 -0.001 0.000 0.255 114 A C 0.129 177.903 177.584 0.317 0.000 1.274 114 A CA -0.035 52.056 52.037 0.089 0.000 0.920 114 A CB -0.065 18.947 19.000 0.021 0.000 1.033 114 A HN 0.839 nan 8.150 nan 0.000 0.516 115 E N -2.338 118.023 120.200 0.268 0.000 2.419 115 E HA 0.458 4.807 4.350 -0.001 0.000 0.285 115 E C -1.697 175.049 176.600 0.243 0.000 1.079 115 E CA -0.785 55.745 56.400 0.217 0.000 0.864 115 E CB 0.482 30.256 29.700 0.123 0.000 1.216 115 E HN 0.239 nan 8.360 nan 0.000 0.428 116 Y N 0.825 121.144 120.300 0.031 0.000 2.565 116 Y HA 0.618 5.167 4.550 -0.001 0.000 0.330 116 Y C -1.841 174.037 175.900 -0.037 0.000 1.150 116 Y CA -0.296 57.812 58.100 0.013 0.000 1.055 116 Y CB 2.423 40.910 38.460 0.044 0.000 1.337 116 Y HN 0.768 nan 8.280 nan 0.000 0.457 117 S N 3.615 118.824 115.700 -0.819 0.000 2.588 117 S HA 0.924 5.393 4.470 -0.001 0.000 0.275 117 S C -2.169 171.991 174.600 -0.733 0.000 1.130 117 S CA -0.187 57.660 58.200 -0.588 0.000 0.855 117 S CB 1.564 64.571 63.200 -0.321 0.000 1.116 117 S HN 1.252 nan 8.310 nan 0.000 0.472 118 V N 1.854 121.540 119.914 -0.381 0.000 3.278 118 V HA 0.728 4.847 4.120 -0.001 0.000 0.288 118 V C -1.662 174.355 176.094 -0.127 0.000 1.514 118 V CA -0.316 61.846 62.300 -0.229 0.000 1.051 118 V CB 2.137 33.899 31.823 -0.101 0.000 1.163 118 V HN 0.929 nan 8.190 nan 0.000 0.458 119 T N 2.985 117.496 114.554 -0.071 0.000 2.847 119 T HA 0.501 4.850 4.350 -0.001 0.000 0.291 119 T C -0.286 174.413 174.700 -0.001 0.000 0.998 119 T CA 0.158 62.234 62.100 -0.039 0.000 0.967 119 T CB 1.143 69.989 68.868 -0.036 0.000 0.954 119 T HN 1.240 nan 8.240 nan 0.000 0.441 120 S N 2.346 118.060 115.700 0.022 0.000 2.576 120 S HA 0.355 4.824 4.470 -0.001 0.000 0.272 120 S C 1.857 176.482 174.600 0.041 0.000 1.352 120 S CA -0.195 58.034 58.200 0.048 0.000 1.021 120 S CB 0.605 63.855 63.200 0.083 0.000 0.887 120 S HN 0.814 nan 8.310 nan 0.000 0.542 121 A N 2.038 124.882 122.820 0.041 0.000 1.978 121 A HA 0.041 4.360 4.320 -0.001 0.000 0.220 121 A C 2.497 180.103 177.584 0.037 0.000 1.170 121 A CA 1.971 54.028 52.037 0.033 0.000 0.636 121 A CB -1.678 17.341 19.000 0.030 0.000 0.810 121 A HN 1.637 nan 8.150 nan 0.000 0.448 122 I N -1.902 118.699 120.570 0.051 0.000 2.916 122 I HA 0.320 4.489 4.170 -0.001 0.000 0.267 122 I C 1.997 178.149 176.117 0.057 0.000 1.263 122 I CA 1.512 62.845 61.300 0.056 0.000 1.471 122 I CB -1.882 36.162 38.000 0.075 0.000 1.089 122 I HN 1.417 nan 8.210 nan 0.000 0.468 123 G N -0.405 108.426 108.800 0.052 0.000 2.131 123 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.201 123 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.201 123 G C 0.192 175.125 174.900 0.056 0.000 1.000 123 G CA 0.249 45.376 45.100 0.044 0.000 0.680 123 G HN 0.928 nan 8.290 nan 0.000 0.514 124 T N 0.746 115.345 114.554 0.076 0.000 2.767 124 T HA 0.535 4.884 4.350 -0.001 0.000 0.284 124 T C 0.137 174.841 174.700 0.006 0.000 0.973 124 T CA -0.238 61.914 62.100 0.087 0.000 0.996 124 T CB 2.020 71.004 68.868 0.195 0.000 0.927 124 T HN 0.422 nan 8.240 nan 0.000 0.456 125 K N 2.706 123.085 120.400 -0.036 0.000 2.138 125 K HA 0.648 4.967 4.320 -0.001 0.000 0.263 125 K C -1.373 175.084 176.600 -0.238 0.000 0.965 125 K CA -0.635 55.584 56.287 -0.113 0.000 0.868 125 K CB 0.875 33.317 32.500 -0.097 0.000 1.083 125 K HN 0.356 nan 8.250 nan 0.000 0.443 126 V N 1.710 121.434 119.914 -0.316 0.000 2.623 126 V HA 0.491 4.610 4.120 -0.001 0.000 0.304 126 V C -0.716 175.155 176.094 -0.372 0.000 1.054 126 V CA -0.819 61.156 62.300 -0.543 0.000 0.882 126 V CB 1.235 32.658 31.823 -0.667 0.000 1.002 126 V HN 0.926 nan 8.190 nan 0.000 0.424 127 E N 2.854 122.833 120.200 -0.367 0.000 2.234 127 E HA 0.752 5.102 4.350 -0.001 0.000 0.266 127 E C -1.231 175.248 176.600 -0.201 0.000 0.877 127 E CA -0.576 55.685 56.400 -0.231 0.000 0.758 127 E CB 2.175 31.761 29.700 -0.190 0.000 1.170 127 E HN 0.609 nan 8.360 nan 0.000 0.415 128 V N 1.280 121.132 119.914 -0.103 0.000 2.384 128 V HA 0.835 4.954 4.120 -0.001 0.000 0.287 128 V C 0.217 176.274 176.094 -0.061 0.000 1.020 128 V CA -0.466 61.770 62.300 -0.106 0.000 0.850 128 V CB 0.878 32.658 31.823 -0.072 0.000 0.987 128 V HN 1.149 nan 8.190 nan 0.000 0.436 129 V N 4.889 124.738 119.914 -0.107 0.000 2.525 129 V HA 0.661 4.781 4.120 -0.001 0.000 0.299 129 V C -1.124 174.932 176.094 -0.064 0.000 1.034 129 V CA -0.943 61.337 62.300 -0.033 0.000 0.863 129 V CB 1.520 33.320 31.823 -0.038 0.000 0.999 129 V HN 0.733 nan 8.190 nan 0.000 0.423 130 Y N 4.081 124.389 120.300 0.012 0.000 2.539 130 Y HA 0.317 4.866 4.550 -0.001 0.000 0.352 130 Y C 1.895 177.806 175.900 0.018 0.000 1.004 130 Y CA 0.672 58.784 58.100 0.019 0.000 1.278 130 Y CB 1.535 40.008 38.460 0.022 0.000 1.136 130 Y HN 0.823 nan 8.280 nan 0.000 0.528 131 T N -1.117 113.509 114.554 0.121 0.000 3.023 131 T HA 0.085 4.434 4.350 -0.001 0.000 0.266 131 T C 0.618 175.380 174.700 0.103 0.000 1.093 131 T CA 0.937 63.088 62.100 0.085 0.000 1.129 131 T CB -0.464 68.434 68.868 0.051 0.000 0.899 131 T HN 0.353 nan 8.240 nan 0.000 0.491 132 V N 0.320 120.325 119.914 0.150 0.000 2.383 132 V HA 0.911 5.030 4.120 -0.001 0.000 0.264 132 V C 0.964 177.160 176.094 0.170 0.000 1.001 132 V CA -0.566 61.811 62.300 0.129 0.000 0.828 132 V CB 0.567 32.453 31.823 0.107 0.000 1.069 132 V HN 0.368 nan 8.190 nan 0.000 0.451 133 A N 2.234 125.125 122.820 0.119 0.000 2.307 133 A HA 0.690 5.009 4.320 -0.001 0.000 0.218 133 A C 0.745 178.324 177.584 -0.008 0.000 1.228 133 A CA 1.047 53.097 52.037 0.022 0.000 0.857 133 A CB -0.223 18.776 19.000 -0.001 0.000 0.897 133 A HN 1.589 nan 8.150 nan 0.000 0.495 134 E N -1.524 118.696 120.200 0.035 0.000 2.393 134 E HA 0.636 4.985 4.350 -0.001 0.000 0.273 134 E C 0.234 176.861 176.600 0.045 0.000 0.918 134 E CA -0.168 56.253 56.400 0.036 0.000 0.773 134 E CB 0.746 30.462 29.700 0.026 0.000 1.275 134 E HN 2.000 nan 8.360 nan 0.000 0.451 135 G N 0.499 109.324 108.800 0.041 0.000 2.660 135 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.247 135 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.247 135 G C 0.177 175.061 174.900 -0.026 0.000 1.328 135 G CA 0.076 45.178 45.100 0.002 0.000 0.884 135 G HN 0.829 nan 8.290 nan 0.000 0.531 136 N N 1.106 119.726 118.700 -0.133 0.000 2.230 136 N HA 0.069 4.808 4.740 -0.001 0.000 0.202 136 N C -0.115 175.333 175.510 -0.103 0.000 1.119 136 N CA 0.022 52.887 53.050 -0.308 0.000 0.851 136 N CB 0.224 38.450 38.487 -0.436 0.000 0.990 136 N HN 0.406 nan 8.380 nan 0.000 0.497 137 N N 1.155 119.850 118.700 -0.009 0.000 2.750 137 N HA 0.137 4.876 4.740 -0.001 0.000 0.253 137 N C -0.335 175.223 175.510 0.079 0.000 1.408 137 N CA -0.032 53.037 53.050 0.033 0.000 0.780 137 N CB 1.362 39.856 38.487 0.010 0.000 1.191 137 N HN 0.018 nan 8.380 nan 0.000 0.511 138 L N 0.264 121.567 121.223 0.132 0.000 2.371 138 L HA 0.628 4.968 4.340 -0.001 0.000 0.272 138 L C 0.512 177.500 176.870 0.197 0.000 1.124 138 L CA -0.225 54.730 54.840 0.192 0.000 0.816 138 L CB 0.035 42.242 42.059 0.247 0.000 1.129 138 L HN 0.317 nan 8.230 nan 0.000 0.448 139 E N 1.353 121.675 120.200 0.203 0.000 2.312 139 E HA 0.885 5.234 4.350 -0.001 0.000 0.267 139 E C -0.585 176.037 176.600 0.038 0.000 0.894 139 E CA -0.349 56.116 56.400 0.108 0.000 0.773 139 E CB 2.254 32.006 29.700 0.086 0.000 1.241 139 E HN 1.245 nan 8.360 nan 0.000 0.432 140 A N 2.218 124.977 122.820 -0.102 0.000 2.612 140 A HA 0.585 4.904 4.320 -0.001 0.000 0.293 140 A C -1.655 175.866 177.584 -0.105 0.000 1.075 140 A CA -0.989 50.893 52.037 -0.258 0.000 0.680 140 A CB 1.370 19.845 19.000 -0.876 0.000 1.279 140 A HN 0.531 nan 8.150 nan 0.000 0.411 141 N N 0.190 118.845 118.700 -0.075 0.000 2.362 141 N HA 0.529 5.269 4.740 -0.001 0.000 0.298 141 N C -1.131 174.370 175.510 -0.015 0.000 1.048 141 N CA -0.371 52.710 53.050 0.051 0.000 0.858 141 N CB 2.015 40.539 38.487 0.062 0.000 1.218 141 N HN 0.333 nan 8.380 nan 0.000 0.488 142 V N 3.030 122.971 119.914 0.045 0.000 2.350 142 V HA 0.426 4.545 4.120 -0.001 0.000 0.276 142 V C -0.175 175.871 176.094 -0.080 0.000 1.028 142 V CA -0.589 61.653 62.300 -0.097 0.000 0.860 142 V CB 0.505 32.283 31.823 -0.075 0.000 0.990 142 V HN 0.453 nan 8.190 nan 0.000 0.453 143 I N 5.805 126.213 120.570 -0.270 0.000 2.433 143 I HA 0.542 4.712 4.170 -0.001 0.000 0.292 143 I C -0.556 175.282 176.117 -0.466 0.000 1.001 143 I CA -0.150 61.036 61.300 -0.189 0.000 1.119 143 I CB 1.529 39.449 38.000 -0.134 0.000 1.289 143 I HN 0.311 nan 8.210 nan 0.000 0.438 144 F N 4.119 123.955 119.950 -0.190 0.000 2.469 144 F HA 0.807 5.333 4.527 -0.001 0.000 0.332 144 F C 0.504 176.234 175.800 -0.118 0.000 1.103 144 F CA -0.265 57.583 58.000 -0.253 0.000 0.979 144 F CB 2.020 40.780 39.000 -0.400 0.000 1.137 144 F HN 0.587 nan 8.300 nan 0.000 0.463 145 S N 0.000 115.729 115.700 0.048 0.000 2.498 145 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 145 S CA 0.000 58.230 58.200 0.051 0.000 1.107 145 S CB 0.000 63.205 63.200 0.009 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517