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 2ae3_1_A DATA FIRST_RESID 7 DATA SEQUENCE QAPIAAYKPR SNEILWDGYG VPHIYGVDAP SAFYGYGWAQ ARSHGDNILR DATA SEQUENCE LYGEARGKGA EYWGPDYEQT TVWLLTNGVP ERAQQWYAQQ SPDFRANLDA DATA SEQUENCE FAAGINAYAQ QNPDDISPDV RQVLPVSGAD VVAHAHRLMN FLYVASPGRT DATA SEQUENCE LGEGDPPDL 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.003 176.000 0.005 0.000 1.003 7 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 7 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 8 A N 4.296 127.120 122.820 0.007 0.000 2.322 8 A HA 0.777 5.097 4.320 -0.000 0.000 0.269 8 A C -1.970 175.620 177.584 0.010 0.000 1.094 8 A CA -0.789 51.252 52.037 0.008 0.000 0.807 8 A CB -0.095 18.910 19.000 0.009 0.000 1.047 8 A HN 0.627 nan 8.150 nan 0.000 0.487 9 P HA 0.288 nan 4.420 nan 0.000 0.271 9 P C 0.003 177.314 177.300 0.019 0.000 1.244 9 P CA -0.261 62.848 63.100 0.014 0.000 0.793 9 P CB 0.138 31.847 31.700 0.015 0.000 0.984 10 I N -2.262 118.322 120.570 0.023 0.000 2.938 10 I HA 0.314 4.484 4.170 -0.000 0.000 0.285 10 I C 0.461 176.600 176.117 0.037 0.000 1.182 10 I CA -0.957 60.360 61.300 0.029 0.000 1.388 10 I CB -0.097 37.923 38.000 0.033 0.000 1.390 10 I HN 0.298 nan 8.210 nan 0.000 0.600 11 A N 4.653 127.497 122.820 0.040 0.000 2.545 11 A HA 0.453 4.773 4.320 -0.000 0.000 0.253 11 A C 0.769 178.395 177.584 0.070 0.000 1.074 11 A CA 0.072 52.136 52.037 0.046 0.000 0.760 11 A CB -0.744 18.282 19.000 0.044 0.000 1.005 11 A HN 1.138 nan 8.150 nan 0.000 0.506 12 A N 2.893 125.752 122.820 0.065 0.000 2.520 12 A HA 0.365 4.685 4.320 -0.000 0.000 0.235 12 A C -0.006 177.657 177.584 0.130 0.000 1.065 12 A CA 0.067 52.159 52.037 0.093 0.000 0.764 12 A CB -0.133 18.905 19.000 0.063 0.000 1.002 12 A HN 1.058 nan 8.150 nan 0.000 0.502 13 Y N 1.874 122.205 120.300 0.052 0.000 2.319 13 Y HA 0.374 4.924 4.550 -0.000 0.000 0.328 13 Y C 0.017 175.958 175.900 0.068 0.000 1.133 13 Y CA -0.128 58.009 58.100 0.063 0.000 1.265 13 Y CB 0.881 39.403 38.460 0.104 0.000 1.218 13 Y HN 0.472 nan 8.280 nan 0.000 0.508 14 K N 8.194 128.213 120.400 -0.635 0.000 2.404 14 K HA 0.332 4.652 4.320 -0.000 0.000 0.257 14 K C -2.751 173.492 176.600 -0.594 0.000 1.026 14 K CA -2.098 53.936 56.287 -0.420 0.000 0.951 14 K CB 0.873 33.220 32.500 -0.254 0.000 1.203 14 K HN 0.508 nan 8.250 nan 0.000 0.446 15 P HA 0.194 nan 4.420 nan 0.000 0.268 15 P C 0.319 177.582 177.300 -0.063 0.000 1.204 15 P CA -0.109 62.969 63.100 -0.036 0.000 0.768 15 P CB 0.690 32.526 31.700 0.228 0.000 0.842 16 R N 0.691 121.161 120.500 -0.049 0.000 2.308 16 R HA 0.187 4.527 4.340 -0.000 0.000 0.202 16 R C 0.440 176.739 176.300 -0.002 0.000 0.898 16 R CA 0.278 56.356 56.100 -0.036 0.000 1.046 16 R CB 0.351 30.623 30.300 -0.046 0.000 1.026 16 R HN 0.633 nan 8.270 nan 0.000 0.512 17 S N -0.888 114.827 115.700 0.024 0.000 2.607 17 S HA 0.400 4.870 4.470 -0.000 0.000 0.273 17 S C -1.276 173.359 174.600 0.058 0.000 1.148 17 S CA -1.196 57.020 58.200 0.026 0.000 0.833 17 S CB 1.618 64.825 63.200 0.012 0.000 1.130 17 S HN -0.098 nan 8.310 nan 0.000 0.470 18 N N 2.389 121.113 118.700 0.040 0.000 2.422 18 N HA 0.452 5.192 4.740 -0.000 0.000 0.264 18 N C -0.527 175.012 175.510 0.049 0.000 1.063 18 N CA -0.169 52.914 53.050 0.054 0.000 0.959 18 N CB 0.769 39.264 38.487 0.012 0.000 1.087 18 N HN 0.844 nan 8.380 nan 0.000 0.483 19 E N 0.979 121.236 120.200 0.095 0.000 2.388 19 E HA 0.402 4.752 4.350 -0.000 0.000 0.280 19 E C -1.378 175.294 176.600 0.119 0.000 1.019 19 E CA -0.716 55.732 56.400 0.080 0.000 0.806 19 E CB 0.968 30.709 29.700 0.067 0.000 1.246 19 E HN 0.262 nan 8.360 nan 0.000 0.443 20 I N 2.415 123.016 120.570 0.051 0.000 2.362 20 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 20 I C -0.473 175.655 176.117 0.018 0.000 0.994 20 I CA -1.025 60.249 61.300 -0.044 0.000 1.158 20 I CB 1.191 39.067 38.000 -0.207 0.000 1.315 20 I HN 0.371 nan 8.210 nan 0.000 0.451 21 L N 5.817 127.071 121.223 0.051 0.000 2.262 21 L HA 0.372 4.712 4.340 -0.000 0.000 0.288 21 L C -1.126 175.793 176.870 0.081 0.000 1.035 21 L CA -0.493 54.409 54.840 0.104 0.000 0.820 21 L CB 0.600 42.715 42.059 0.093 0.000 1.204 21 L HN 0.519 nan 8.230 nan 0.000 0.424 22 W N 2.322 123.705 121.300 0.138 0.000 2.417 22 W HA 0.300 4.960 4.660 -0.000 0.000 0.317 22 W C 0.507 177.092 176.519 0.110 0.000 1.121 22 W CA -0.395 57.045 57.345 0.160 0.000 1.208 22 W CB 0.969 30.508 29.460 0.132 0.000 1.253 22 W HN 0.480 nan 8.180 nan 0.000 0.533 23 D N 0.180 120.801 120.400 0.368 0.000 2.506 23 D HA 0.302 4.942 4.640 -0.000 0.000 0.272 23 D C 1.430 177.854 176.300 0.206 0.000 1.214 23 D CA -0.629 53.512 54.000 0.235 0.000 1.067 23 D CB 0.117 41.060 40.800 0.240 0.000 1.117 23 D HN 0.473 nan 8.370 nan 0.000 0.578 24 G N -1.750 107.109 108.800 0.097 0.000 2.559 24 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 24 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 24 G C 0.573 175.343 174.900 -0.216 0.000 1.126 24 G CA 0.339 45.388 45.100 -0.084 0.000 0.778 24 G HN 0.484 nan 8.290 nan 0.000 0.543 25 Y N -0.351 120.022 120.300 0.123 0.000 2.485 25 Y HA 0.356 4.906 4.550 -0.000 0.000 0.260 25 Y C 1.837 177.828 175.900 0.151 0.000 1.173 25 Y CA -0.097 58.071 58.100 0.114 0.000 1.252 25 Y CB 0.685 39.206 38.460 0.102 0.000 1.123 25 Y HN 0.203 nan 8.280 nan 0.000 0.524 26 G N 0.663 109.649 108.800 0.310 0.000 2.160 26 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 26 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 26 G C -0.399 174.812 174.900 0.518 0.000 1.022 26 G CA 0.104 45.434 45.100 0.385 0.000 0.741 26 G HN 0.106 nan 8.290 nan 0.000 0.508 27 V N 2.533 122.707 119.914 0.434 0.000 2.385 27 V HA 0.446 4.566 4.120 -0.000 0.000 0.269 27 V C -1.316 174.870 176.094 0.154 0.000 1.043 27 V CA -1.371 61.086 62.300 0.261 0.000 0.906 27 V CB 1.518 33.454 31.823 0.188 0.000 0.995 27 V HN 0.284 nan 8.190 nan 0.000 0.467 28 P HA 0.247 nan 4.420 nan 0.000 0.287 28 P C -0.755 176.300 177.300 -0.409 0.000 1.281 28 P CA -0.193 62.499 63.100 -0.680 0.000 0.781 28 P CB 0.461 31.546 31.700 -1.026 0.000 0.903 29 H N 3.944 122.807 119.070 -0.345 0.000 2.661 29 H HA 0.326 4.882 4.556 -0.000 0.000 0.290 29 H C 0.125 175.235 175.328 -0.363 0.000 1.082 29 H CA -0.674 55.190 56.048 -0.306 0.000 1.234 29 H CB 0.509 30.201 29.762 -0.117 0.000 1.387 29 H HN 0.309 nan 8.280 nan 0.000 0.476 30 I N 4.249 124.595 120.570 -0.374 0.000 2.322 30 I HA 0.035 4.205 4.170 -0.000 0.000 0.292 30 I C -0.439 175.457 176.117 -0.369 0.000 1.060 30 I CA -0.202 60.938 61.300 -0.266 0.000 1.309 30 I CB -0.042 37.832 38.000 -0.211 0.000 1.415 30 I HN 0.379 nan 8.210 nan 0.000 0.492 31 Y N 4.788 125.087 120.300 -0.001 0.000 2.335 31 Y HA 0.654 5.204 4.550 -0.000 0.000 0.339 31 Y C 0.801 176.730 175.900 0.048 0.000 0.987 31 Y CA -0.733 57.395 58.100 0.047 0.000 1.140 31 Y CB 1.653 40.168 38.460 0.093 0.000 1.173 31 Y HN 0.561 nan 8.280 nan 0.000 0.486 32 G N 0.687 109.581 108.800 0.157 0.000 2.495 32 G HA2 0.438 4.398 3.960 -0.000 0.000 0.318 32 G HA3 0.438 4.398 3.960 -0.000 0.000 0.318 32 G C 0.443 175.409 174.900 0.110 0.000 1.257 32 G CA -0.851 44.323 45.100 0.122 0.000 0.962 32 G HN 0.677 nan 8.290 nan 0.000 0.483 33 V N -1.359 118.601 119.914 0.078 0.000 2.970 33 V HA 0.208 4.328 4.120 -0.000 0.000 0.260 33 V C 0.424 176.547 176.094 0.049 0.000 1.100 33 V CA 1.464 63.794 62.300 0.051 0.000 1.122 33 V CB -1.372 30.466 31.823 0.026 0.000 0.721 33 V HN 0.744 nan 8.190 nan 0.000 0.483 34 D N -2.522 117.919 120.400 0.067 0.000 2.759 34 D HA 0.665 5.305 4.640 -0.000 0.000 0.321 34 D C 0.776 177.147 176.300 0.119 0.000 1.267 34 D CA -0.048 53.997 54.000 0.075 0.000 0.933 34 D CB 1.062 41.895 40.800 0.056 0.000 1.431 34 D HN 0.065 nan 8.370 nan 0.000 0.504 35 A N -0.585 122.317 122.820 0.137 0.000 1.873 35 A HA 0.095 4.415 4.320 -0.000 0.000 0.215 35 A C -0.651 177.119 177.584 0.309 0.000 1.186 35 A CA 1.691 53.872 52.037 0.240 0.000 0.616 35 A CB -1.762 17.363 19.000 0.210 0.000 0.823 35 A HN 0.579 nan 8.150 nan 0.000 0.442 36 P HA -0.088 nan 4.420 nan 0.000 0.218 36 P C 1.627 179.082 177.300 0.259 0.000 1.148 36 P CA 1.725 64.927 63.100 0.170 0.000 0.822 36 P CB -0.115 31.631 31.700 0.077 0.000 0.784 37 S N -0.185 115.627 115.700 0.187 0.000 2.356 37 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 37 S C 2.110 176.859 174.600 0.249 0.000 1.032 37 S CA 1.424 59.721 58.200 0.163 0.000 1.005 37 S CB -1.134 62.115 63.200 0.083 0.000 0.867 37 S HN 0.158 nan 8.310 nan 0.000 0.449 38 A N 0.749 123.704 122.820 0.225 0.000 1.933 38 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 38 A C 1.854 179.573 177.584 0.224 0.000 1.175 38 A CA 1.321 53.450 52.037 0.153 0.000 0.628 38 A CB -0.883 18.143 19.000 0.043 0.000 0.814 38 A HN 0.458 nan 8.150 nan 0.000 0.444 39 F N -1.873 118.221 119.950 0.240 0.000 2.234 39 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 39 F C 2.162 178.236 175.800 0.458 0.000 1.087 39 F CA 1.575 59.798 58.000 0.373 0.000 1.340 39 F CB -0.588 38.571 39.000 0.266 0.000 1.031 39 F HN 0.464 nan 8.300 nan 0.000 0.500 40 Y N 0.343 120.880 120.300 0.394 0.000 2.200 40 Y HA -0.064 4.486 4.550 -0.000 0.000 0.290 40 Y C 2.489 178.544 175.900 0.260 0.000 1.137 40 Y CA 1.463 59.732 58.100 0.281 0.000 1.163 40 Y CB -0.828 37.758 38.460 0.210 0.000 0.988 40 Y HN -0.009 nan 8.280 nan 0.000 0.518 41 G N -0.604 108.471 108.800 0.458 0.000 2.442 41 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.219 41 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.219 41 G C 1.473 176.538 174.900 0.276 0.000 1.141 41 G CA 1.075 46.352 45.100 0.295 0.000 0.763 41 G HN 0.526 nan 8.290 nan 0.000 0.554 42 Y N 2.114 122.492 120.300 0.129 0.000 2.263 42 Y HA 0.036 4.586 4.550 -0.000 0.000 0.292 42 Y C 2.714 178.665 175.900 0.085 0.000 1.130 42 Y CA 0.841 59.019 58.100 0.130 0.000 1.179 42 Y CB -0.723 37.842 38.460 0.175 0.000 0.998 42 Y HN 0.122 nan 8.280 nan 0.000 0.532 43 G N -0.249 108.480 108.800 -0.118 0.000 2.402 43 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 43 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 43 G C 1.692 176.378 174.900 -0.357 0.000 1.162 43 G CA 0.658 45.268 45.100 -0.816 0.000 0.777 43 G HN 0.590 nan 8.290 nan 0.000 0.539 44 W N 2.024 123.136 121.300 -0.314 0.000 2.333 44 W HA -0.124 4.536 4.660 -0.000 0.000 0.316 44 W C 2.510 178.968 176.519 -0.101 0.000 1.215 44 W CA 2.380 59.628 57.345 -0.162 0.000 1.278 44 W CB -0.782 28.642 29.460 -0.060 0.000 1.154 44 W HN 0.315 nan 8.180 nan 0.000 0.486 45 A N 0.740 123.803 122.820 0.406 0.000 1.908 45 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 45 A C 2.021 179.693 177.584 0.148 0.000 1.181 45 A CA 2.052 54.326 52.037 0.395 0.000 0.627 45 A CB -1.075 18.046 19.000 0.202 0.000 0.818 45 A HN 0.571 nan 8.150 nan 0.000 0.445 46 Q N -1.046 118.744 119.800 -0.018 0.000 2.167 46 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 46 Q C 2.386 178.269 176.000 -0.194 0.000 0.970 46 Q CA 1.140 56.897 55.803 -0.077 0.000 0.855 46 Q CB -0.289 28.342 28.738 -0.179 0.000 0.911 46 Q HN 0.706 nan 8.270 nan 0.000 0.438 47 A N 1.119 123.714 122.820 -0.375 0.000 1.968 47 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 47 A C 2.004 179.095 177.584 -0.822 0.000 1.169 47 A CA 1.213 52.946 52.037 -0.506 0.000 0.638 47 A CB -0.372 18.340 19.000 -0.481 0.000 0.812 47 A HN 0.215 nan 8.150 nan 0.000 0.446 48 R N -0.129 119.700 120.500 -1.118 0.000 2.062 48 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 48 R C 2.054 178.093 176.300 -0.434 0.000 1.136 48 R CA 2.032 57.469 56.100 -1.105 0.000 0.948 48 R CB -0.298 29.604 30.300 -0.665 0.000 0.845 48 R HN 0.428 nan 8.270 nan 0.000 0.430 49 S N -1.137 114.439 115.700 -0.207 0.000 2.446 49 S HA -0.014 4.456 4.470 -0.000 0.000 0.225 49 S C 0.240 174.555 174.600 -0.474 0.000 1.016 49 S CA 0.829 58.919 58.200 -0.182 0.000 0.943 49 S CB 0.138 63.416 63.200 0.129 0.000 0.786 49 S HN 0.531 nan 8.310 nan 0.000 0.508 50 H N -1.158 117.827 119.070 -0.142 0.000 3.109 50 H HA 0.291 4.847 4.556 -0.000 0.000 0.248 50 H C 1.539 176.763 175.328 -0.173 0.000 1.177 50 H CA -0.047 55.925 56.048 -0.127 0.000 0.977 50 H CB -0.062 29.644 29.762 -0.093 0.000 2.165 50 H HN 0.253 nan 8.280 nan 0.000 0.693 51 G N 0.500 109.212 108.800 -0.147 0.000 2.446 51 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 51 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 51 G C 1.274 176.092 174.900 -0.137 0.000 1.168 51 G CA 1.316 46.314 45.100 -0.171 0.000 0.771 51 G HN 0.279 nan 8.290 nan 0.000 0.551 52 D N 0.490 120.825 120.400 -0.108 0.000 2.092 52 D HA -0.095 4.545 4.640 -0.000 0.000 0.193 52 D C 2.329 178.558 176.300 -0.119 0.000 0.994 52 D CA 0.986 54.924 54.000 -0.103 0.000 0.828 52 D CB -0.518 40.225 40.800 -0.094 0.000 0.963 52 D HN 0.420 nan 8.370 nan 0.000 0.450 53 N N -0.229 118.413 118.700 -0.096 0.000 2.331 53 N HA 0.016 4.756 4.740 -0.000 0.000 0.180 53 N C 1.894 177.322 175.510 -0.137 0.000 1.019 53 N CA 0.053 53.046 53.050 -0.094 0.000 0.881 53 N CB 0.231 38.700 38.487 -0.031 0.000 0.972 53 N HN 0.125 nan 8.380 nan 0.000 0.435 54 I N 0.879 121.331 120.570 -0.196 0.000 2.315 54 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 54 I C 1.873 177.726 176.117 -0.439 0.000 1.117 54 I CA 0.932 62.001 61.300 -0.385 0.000 1.404 54 I CB -0.053 37.671 38.000 -0.461 0.000 1.071 54 I HN 0.149 nan 8.210 nan 0.000 0.419 55 L N 0.016 121.085 121.223 -0.256 0.000 2.093 55 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 55 L C 2.722 179.643 176.870 0.086 0.000 1.085 55 L CA 1.095 55.877 54.840 -0.097 0.000 0.755 55 L CB -0.503 41.529 42.059 -0.045 0.000 0.904 55 L HN 0.167 nan 8.230 nan 0.000 0.435 56 R N 0.416 120.899 120.500 -0.028 0.000 2.081 56 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 56 R C 2.311 178.694 176.300 0.139 0.000 1.131 56 R CA 1.391 57.416 56.100 -0.126 0.000 0.960 56 R CB -0.162 29.898 30.300 -0.401 0.000 0.856 56 R HN 0.278 nan 8.270 nan 0.000 0.436 57 L N -0.991 120.291 121.223 0.098 0.000 2.093 57 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 57 L C 2.132 179.235 176.870 0.389 0.000 1.085 57 L CA 1.254 56.217 54.840 0.205 0.000 0.755 57 L CB -0.483 41.590 42.059 0.024 0.000 0.904 57 L HN 0.318 nan 8.230 nan 0.000 0.435 58 Y N -0.046 120.322 120.300 0.113 0.000 2.181 58 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 58 Y C 2.636 178.672 175.900 0.227 0.000 1.146 58 Y CA 0.418 58.611 58.100 0.155 0.000 1.164 58 Y CB -0.477 38.048 38.460 0.108 0.000 0.982 58 Y HN 0.226 nan 8.280 nan 0.000 0.515 59 G N 0.046 109.149 108.800 0.505 0.000 2.440 59 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 59 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 59 G C 1.339 176.447 174.900 0.347 0.000 1.154 59 G CA 1.076 46.481 45.100 0.508 0.000 0.767 59 G HN 0.395 nan 8.290 nan 0.000 0.552 60 E N 0.452 120.925 120.200 0.456 0.000 2.077 60 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 60 E C 2.880 179.614 176.600 0.224 0.000 0.989 60 E CA 0.832 57.447 56.400 0.357 0.000 0.800 60 E CB -0.163 29.782 29.700 0.409 0.000 0.746 60 E HN 0.434 nan 8.360 nan 0.000 0.452 61 A N 1.059 124.023 122.820 0.240 0.000 2.066 61 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 61 A C 1.938 179.557 177.584 0.059 0.000 1.157 61 A CA 0.541 52.675 52.037 0.162 0.000 0.670 61 A CB -0.229 18.900 19.000 0.215 0.000 0.804 61 A HN 0.043 nan 8.150 nan 0.000 0.453 62 R N -1.192 119.340 120.500 0.054 0.000 2.285 62 R HA 0.014 4.354 4.340 -0.000 0.000 0.213 62 R C 1.350 177.604 176.300 -0.076 0.000 1.068 62 R CA 0.679 56.768 56.100 -0.020 0.000 1.004 62 R CB -0.235 30.060 30.300 -0.008 0.000 0.873 62 R HN 0.714 nan 8.270 nan 0.000 0.467 63 G N 0.581 109.345 108.800 -0.059 0.000 2.141 63 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.242 63 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.242 63 G C 0.475 175.278 174.900 -0.161 0.000 0.982 63 G CA 0.386 45.434 45.100 -0.087 0.000 0.662 63 G HN 0.319 nan 8.290 nan 0.000 0.527 64 K N 0.026 120.266 120.400 -0.266 0.000 2.455 64 K HA 0.379 4.699 4.320 -0.000 0.000 0.206 64 K C 2.242 178.433 176.600 -0.682 0.000 1.027 64 K CA 0.456 56.375 56.287 -0.614 0.000 1.113 64 K CB 0.190 32.038 32.500 -1.087 0.000 0.850 64 K HN 0.271 nan 8.250 nan 0.000 0.503 65 G N 0.926 109.604 108.800 -0.203 0.000 2.421 65 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 65 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 65 G C 1.518 176.437 174.900 0.032 0.000 1.171 65 G CA 0.975 46.114 45.100 0.066 0.000 0.775 65 G HN 0.345 nan 8.290 nan 0.000 0.543 66 A N 0.653 123.490 122.820 0.029 0.000 1.902 66 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 66 A C 2.162 179.692 177.584 -0.090 0.000 1.181 66 A CA 2.075 54.130 52.037 0.032 0.000 0.623 66 A CB -0.463 18.550 19.000 0.022 0.000 0.818 66 A HN 0.495 nan 8.150 nan 0.000 0.443 67 E N -1.605 118.449 120.200 -0.243 0.000 2.072 67 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 67 E C 1.744 178.205 176.600 -0.231 0.000 0.985 67 E CA 1.311 57.559 56.400 -0.254 0.000 0.801 67 E CB -0.204 29.271 29.700 -0.374 0.000 0.750 67 E HN 0.680 nan 8.360 nan 0.000 0.452 68 Y N -1.433 118.510 120.300 -0.594 0.000 2.243 68 Y HA -0.097 4.453 4.550 -0.000 0.000 0.293 68 Y C 1.570 176.869 175.900 -1.001 0.000 1.124 68 Y CA 0.523 57.999 58.100 -1.040 0.000 1.159 68 Y CB -0.112 37.156 38.460 -1.986 0.000 1.008 68 Y HN 0.295 nan 8.280 nan 0.000 0.527 69 W N -0.895 120.389 121.300 -0.027 0.000 2.324 69 W HA 0.524 5.184 4.660 -0.000 0.000 0.316 69 W C 0.860 177.410 176.519 0.051 0.000 0.927 69 W CA 0.572 57.845 57.345 -0.120 0.000 1.438 69 W CB 0.028 29.134 29.460 -0.591 0.000 1.085 69 W HN 0.124 nan 8.180 nan 0.000 0.532 70 G N 1.811 110.744 108.800 0.222 0.000 2.548 70 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.208 70 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.208 70 G C -1.591 173.459 174.900 0.250 0.000 1.308 70 G CA -0.239 44.980 45.100 0.200 0.000 0.924 70 G HN -0.240 nan 8.290 nan 0.000 0.540 71 P HA 0.028 nan 4.420 nan 0.000 0.221 71 P C 0.970 178.342 177.300 0.120 0.000 1.145 71 P CA 1.678 64.854 63.100 0.127 0.000 0.795 71 P CB -0.067 31.681 31.700 0.081 0.000 0.775 72 D N -1.556 118.932 120.400 0.145 0.000 2.264 72 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 72 D C 1.234 177.435 176.300 -0.165 0.000 0.966 72 D CA 1.091 55.079 54.000 -0.019 0.000 0.864 72 D CB -0.441 40.319 40.800 -0.068 0.000 0.933 72 D HN 0.326 nan 8.370 nan 0.000 0.499 73 Y N 0.088 120.462 120.300 0.123 0.000 2.458 73 Y HA 0.160 4.710 4.550 -0.000 0.000 0.256 73 Y C 2.064 178.031 175.900 0.111 0.000 1.159 73 Y CA -0.198 57.993 58.100 0.152 0.000 1.261 73 Y CB 0.294 38.925 38.460 0.284 0.000 1.119 73 Y HN -0.082 nan 8.280 nan 0.000 0.524 74 E N 0.289 120.598 120.200 0.181 0.000 2.106 74 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 74 E C 1.764 178.420 176.600 0.093 0.000 0.984 74 E CA 1.174 57.645 56.400 0.119 0.000 0.806 74 E CB 0.227 29.979 29.700 0.085 0.000 0.750 74 E HN 0.230 nan 8.360 nan 0.000 0.458 75 Q N -0.166 119.677 119.800 0.071 0.000 2.119 75 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 75 Q C 2.029 178.094 176.000 0.109 0.000 0.972 75 Q CA 1.661 57.501 55.803 0.062 0.000 0.847 75 Q CB -0.404 28.339 28.738 0.009 0.000 0.903 75 Q HN 0.230 nan 8.270 nan 0.000 0.433 76 T N -0.371 114.253 114.554 0.117 0.000 2.812 76 T HA -0.093 4.257 4.350 -0.000 0.000 0.264 76 T C 1.708 176.532 174.700 0.207 0.000 1.042 76 T CA 1.600 63.809 62.100 0.182 0.000 1.140 76 T CB -0.305 68.666 68.868 0.171 0.000 0.870 76 T HN 0.317 nan 8.240 nan 0.000 0.445 77 T N 1.819 116.466 114.554 0.155 0.000 2.652 77 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 77 T C 2.118 176.858 174.700 0.066 0.000 1.039 77 T CA 1.125 63.280 62.100 0.092 0.000 1.153 77 T CB -0.565 68.341 68.868 0.063 0.000 0.863 77 T HN 0.108 nan 8.240 nan 0.000 0.428 78 V N 0.801 120.768 119.914 0.088 0.000 2.332 78 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 78 V C 2.002 178.164 176.094 0.113 0.000 1.055 78 V CA 1.658 64.005 62.300 0.078 0.000 1.038 78 V CB -0.636 31.240 31.823 0.088 0.000 0.651 78 V HN 0.687 nan 8.190 nan 0.000 0.450 79 W N 0.158 121.436 121.300 -0.036 0.000 2.335 79 W HA -0.181 4.479 4.660 -0.000 0.000 0.311 79 W C 2.033 178.473 176.519 -0.131 0.000 1.213 79 W CA 1.601 58.913 57.345 -0.054 0.000 1.274 79 W CB -0.093 29.356 29.460 -0.019 0.000 1.148 79 W HN 0.244 nan 8.180 nan 0.000 0.498 80 L N 0.197 121.354 121.223 -0.109 0.000 2.131 80 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 80 L C 2.589 179.269 176.870 -0.317 0.000 1.087 80 L CA 0.557 55.208 54.840 -0.315 0.000 0.767 80 L CB -0.931 41.065 42.059 -0.106 0.000 0.917 80 L HN -0.034 nan 8.230 nan 0.000 0.441 81 L N -0.684 120.426 121.223 -0.187 0.000 2.056 81 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 81 L C 2.586 179.337 176.870 -0.199 0.000 1.078 81 L CA 1.289 56.028 54.840 -0.169 0.000 0.749 81 L CB -0.730 41.267 42.059 -0.104 0.000 0.901 81 L HN 0.232 nan 8.230 nan 0.000 0.433 82 T N -0.689 113.744 114.554 -0.202 0.000 2.833 82 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 82 T C 1.371 175.892 174.700 -0.298 0.000 1.054 82 T CA 1.451 63.432 62.100 -0.197 0.000 1.135 82 T CB -0.313 68.476 68.868 -0.132 0.000 0.869 82 T HN 0.382 nan 8.240 nan 0.000 0.466 83 N N -0.109 118.289 118.700 -0.504 0.000 2.336 83 N HA 0.291 5.031 4.740 -0.000 0.000 0.189 83 N C 1.119 176.336 175.510 -0.487 0.000 1.113 83 N CA 0.226 52.904 53.050 -0.619 0.000 0.858 83 N CB 0.374 38.076 38.487 -1.309 0.000 0.970 83 N HN 0.391 nan 8.380 nan 0.000 0.471 84 G N 0.178 108.756 108.800 -0.369 0.000 2.179 84 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 84 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 84 G C 0.924 175.629 174.900 -0.326 0.000 1.010 84 G CA 0.482 45.414 45.100 -0.281 0.000 0.736 84 G HN 0.191 nan 8.290 nan 0.000 0.513 85 V N 0.893 120.573 119.914 -0.390 0.000 2.255 85 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 85 V C 0.983 176.879 176.094 -0.331 0.000 1.051 85 V CA 2.789 64.869 62.300 -0.368 0.000 1.018 85 V CB -0.959 30.697 31.823 -0.280 0.000 0.641 85 V HN 0.439 nan 8.190 nan 0.000 0.445 86 P HA -0.162 nan 4.420 nan 0.000 0.215 86 P C 1.663 178.849 177.300 -0.190 0.000 1.157 86 P CA 1.506 64.499 63.100 -0.178 0.000 0.863 86 P CB 0.055 31.677 31.700 -0.132 0.000 0.787 87 E N -0.204 119.883 120.200 -0.188 0.000 2.077 87 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 87 E C 2.307 178.783 176.600 -0.208 0.000 0.989 87 E CA 0.869 57.173 56.400 -0.160 0.000 0.800 87 E CB -0.216 29.404 29.700 -0.134 0.000 0.746 87 E HN -0.052 nan 8.360 nan 0.000 0.452 88 R N -0.109 120.193 120.500 -0.330 0.000 2.115 88 R HA -0.097 4.243 4.340 -0.000 0.000 0.230 88 R C 2.119 178.062 176.300 -0.595 0.000 1.111 88 R CA 1.133 56.943 56.100 -0.484 0.000 0.976 88 R CB -0.206 29.676 30.300 -0.697 0.000 0.870 88 R HN 0.204 nan 8.270 nan 0.000 0.445 89 A N 0.708 123.217 122.820 -0.518 0.000 1.933 89 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 89 A C 1.990 179.548 177.584 -0.043 0.000 1.175 89 A CA 1.069 52.919 52.037 -0.313 0.000 0.628 89 A CB -0.327 18.545 19.000 -0.212 0.000 0.814 89 A HN 0.356 nan 8.150 nan 0.000 0.444 90 Q N -0.162 119.606 119.800 -0.053 0.000 2.124 90 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 90 Q C 2.175 178.261 176.000 0.143 0.000 0.977 90 Q CA 1.704 57.541 55.803 0.056 0.000 0.850 90 Q CB -0.417 28.324 28.738 0.004 0.000 0.901 90 Q HN 0.810 nan 8.270 nan 0.000 0.429 91 Q N -0.960 118.881 119.800 0.068 0.000 2.046 91 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 91 Q C 1.940 178.111 176.000 0.285 0.000 0.975 91 Q CA 0.956 56.839 55.803 0.134 0.000 0.836 91 Q CB -0.146 28.639 28.738 0.078 0.000 0.896 91 Q HN 0.425 nan 8.270 nan 0.000 0.428 92 W N 0.144 121.462 121.300 0.030 0.000 2.342 92 W HA -0.202 4.458 4.660 -0.000 0.000 0.297 92 W C 2.142 178.708 176.519 0.079 0.000 1.213 92 W CA 0.571 57.943 57.345 0.044 0.000 1.251 92 W CB -1.165 28.321 29.460 0.042 0.000 1.136 92 W HN 0.257 nan 8.180 nan 0.000 0.526 93 Y N 1.053 121.495 120.300 0.235 0.000 2.089 93 Y HA -0.166 4.384 4.550 -0.000 0.000 0.282 93 Y C 2.474 178.442 175.900 0.113 0.000 1.139 93 Y CA 2.830 61.021 58.100 0.151 0.000 1.123 93 Y CB -0.985 37.534 38.460 0.098 0.000 0.980 93 Y HN -0.129 nan 8.280 nan 0.000 0.493 94 A N 0.144 123.001 122.820 0.060 0.000 1.978 94 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 94 A C 2.019 179.569 177.584 -0.057 0.000 1.170 94 A CA 1.980 53.994 52.037 -0.038 0.000 0.636 94 A CB -0.746 18.298 19.000 0.074 0.000 0.810 94 A HN 0.726 nan 8.150 nan 0.000 0.448 95 Q N -0.249 119.559 119.800 0.013 0.000 2.482 95 Q HA 0.004 4.344 4.340 -0.000 0.000 0.209 95 Q C 0.087 176.060 176.000 -0.045 0.000 0.961 95 Q CA -0.007 55.795 55.803 -0.000 0.000 0.945 95 Q CB 0.079 28.843 28.738 0.043 0.000 1.012 95 Q HN 0.588 nan 8.270 nan 0.000 0.515 96 Q N 1.040 120.798 119.800 -0.070 0.000 2.432 96 Q HA 0.037 4.377 4.340 -0.000 0.000 0.264 96 Q C 0.197 176.164 176.000 -0.055 0.000 1.035 96 Q CA 0.126 55.898 55.803 -0.053 0.000 0.908 96 Q CB 0.779 29.494 28.738 -0.039 0.000 1.280 96 Q HN 0.249 nan 8.270 nan 0.000 0.455 97 S N 1.508 117.195 115.700 -0.022 0.000 2.568 97 S HA 0.073 4.543 4.470 -0.000 0.000 0.282 97 S C -1.703 172.892 174.600 -0.010 0.000 1.338 97 S CA -0.997 57.195 58.200 -0.014 0.000 1.045 97 S CB 0.524 63.724 63.200 0.001 0.000 0.873 97 S HN 0.319 nan 8.310 nan 0.000 0.516 98 P HA -0.149 nan 4.420 nan 0.000 0.215 98 P C 0.825 178.111 177.300 -0.022 0.000 1.163 98 P CA 1.548 64.630 63.100 -0.031 0.000 0.894 98 P CB -0.059 31.629 31.700 -0.019 0.000 0.791 99 D N -1.989 118.412 120.400 0.002 0.000 2.097 99 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 99 D C 1.688 177.976 176.300 -0.021 0.000 0.989 99 D CA 0.981 54.981 54.000 0.000 0.000 0.827 99 D CB -0.941 39.875 40.800 0.027 0.000 0.966 99 D HN 0.108 nan 8.370 nan 0.000 0.456 100 F N 1.028 120.912 119.950 -0.110 0.000 2.259 100 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 100 F C 2.310 178.020 175.800 -0.150 0.000 1.088 100 F CA 0.792 58.702 58.000 -0.150 0.000 1.358 100 F CB 0.053 38.985 39.000 -0.113 0.000 1.040 100 F HN -0.225 nan 8.300 nan 0.000 0.505 101 R N 0.238 120.700 120.500 -0.064 0.000 2.096 101 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 101 R C 2.277 178.501 176.300 -0.126 0.000 1.127 101 R CA 1.302 57.325 56.100 -0.128 0.000 0.968 101 R CB -0.506 29.675 30.300 -0.199 0.000 0.861 101 R HN 0.297 nan 8.270 nan 0.000 0.440 102 A N 0.915 123.657 122.820 -0.130 0.000 1.969 102 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 102 A C 1.631 179.111 177.584 -0.173 0.000 1.169 102 A CA 1.416 53.398 52.037 -0.091 0.000 0.635 102 A CB -0.420 18.542 19.000 -0.062 0.000 0.810 102 A HN 0.395 nan 8.150 nan 0.000 0.445 103 N N 0.278 118.713 118.700 -0.442 0.000 2.142 103 N HA -0.056 4.684 4.740 -0.000 0.000 0.186 103 N C 1.626 176.831 175.510 -0.509 0.000 1.023 103 N CA 1.224 53.802 53.050 -0.787 0.000 0.852 103 N CB -0.478 36.927 38.487 -1.803 0.000 0.998 103 N HN 0.504 nan 8.380 nan 0.000 0.424 104 L N 0.914 121.872 121.223 -0.443 0.000 2.083 104 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 104 L C 1.633 178.603 176.870 0.167 0.000 1.083 104 L CA 1.025 55.825 54.840 -0.067 0.000 0.752 104 L CB -0.337 41.731 42.059 0.016 0.000 0.899 104 L HN 0.026 nan 8.230 nan 0.000 0.433 105 D N 0.290 120.776 120.400 0.144 0.000 2.117 105 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 105 D C 2.261 178.685 176.300 0.207 0.000 0.982 105 D CA 1.501 55.611 54.000 0.184 0.000 0.828 105 D CB -0.043 40.856 40.800 0.166 0.000 0.967 105 D HN 0.296 nan 8.370 nan 0.000 0.464 106 A N 0.611 123.556 122.820 0.208 0.000 1.877 106 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 106 A C 2.132 179.950 177.584 0.389 0.000 1.186 106 A CA 1.079 53.307 52.037 0.318 0.000 0.620 106 A CB -1.069 18.106 19.000 0.292 0.000 0.822 106 A HN 0.221 nan 8.150 nan 0.000 0.443 107 F N 0.996 121.095 119.950 0.248 0.000 2.095 107 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 107 F C 2.558 178.451 175.800 0.155 0.000 1.104 107 F CA 1.444 59.589 58.000 0.242 0.000 1.232 107 F CB -0.510 38.660 39.000 0.283 0.000 0.987 107 F HN 0.245 nan 8.300 nan 0.000 0.475 108 A N 0.010 122.982 122.820 0.255 0.000 1.930 108 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 108 A C 2.358 179.974 177.584 0.053 0.000 1.175 108 A CA 1.572 53.690 52.037 0.136 0.000 0.627 108 A CB -1.485 17.629 19.000 0.190 0.000 0.815 108 A HN 0.493 nan 8.150 nan 0.000 0.443 109 A N -0.430 122.461 122.820 0.119 0.000 1.930 109 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 109 A C 2.357 179.918 177.584 -0.038 0.000 1.175 109 A CA 1.753 53.879 52.037 0.149 0.000 0.627 109 A CB -1.250 17.943 19.000 0.322 0.000 0.815 109 A HN 0.675 nan 8.150 nan 0.000 0.443 110 G N 0.178 108.792 108.800 -0.309 0.000 2.418 110 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 110 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 110 G C 1.520 176.219 174.900 -0.336 0.000 1.158 110 G CA 1.133 45.801 45.100 -0.720 0.000 0.771 110 G HN 0.472 nan 8.290 nan 0.000 0.545 111 I N 0.993 121.380 120.570 -0.306 0.000 2.179 111 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 111 I C 2.570 178.604 176.117 -0.139 0.000 1.088 111 I CA 0.948 62.099 61.300 -0.249 0.000 1.357 111 I CB -0.235 37.616 38.000 -0.248 0.000 1.051 111 I HN 0.074 nan 8.210 nan 0.000 0.409 112 N N 1.047 119.700 118.700 -0.078 0.000 2.104 112 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 112 N C 1.858 177.355 175.510 -0.023 0.000 1.024 112 N CA 1.722 54.756 53.050 -0.027 0.000 0.853 112 N CB -0.387 38.115 38.487 0.025 0.000 1.008 112 N HN 0.391 nan 8.380 nan 0.000 0.424 113 A N 0.257 123.085 122.820 0.014 0.000 1.873 113 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 113 A C 2.170 179.706 177.584 -0.080 0.000 1.186 113 A CA 1.018 53.129 52.037 0.124 0.000 0.616 113 A CB -1.055 18.167 19.000 0.369 0.000 0.823 113 A HN 0.375 nan 8.150 nan 0.000 0.442 114 Y N 0.850 120.849 120.300 -0.502 0.000 2.081 114 Y HA -0.221 4.329 4.550 -0.000 0.000 0.280 114 Y C 2.675 178.241 175.900 -0.556 0.000 1.163 114 Y CA 1.718 59.152 58.100 -1.110 0.000 1.135 114 Y CB -0.609 37.130 38.460 -1.202 0.000 0.970 114 Y HN 0.312 nan 8.280 nan 0.000 0.498 115 A N 0.173 122.812 122.820 -0.302 0.000 1.883 115 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 115 A C 2.291 179.730 177.584 -0.243 0.000 1.186 115 A CA 1.919 53.812 52.037 -0.240 0.000 0.624 115 A CB -0.999 17.937 19.000 -0.107 0.000 0.822 115 A HN 0.657 nan 8.150 nan 0.000 0.444 116 Q N -1.052 118.649 119.800 -0.165 0.000 2.096 116 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 116 Q C 2.128 178.055 176.000 -0.120 0.000 0.982 116 Q CA 1.680 57.423 55.803 -0.100 0.000 0.850 116 Q CB -0.140 28.584 28.738 -0.024 0.000 0.901 116 Q HN 0.724 nan 8.270 nan 0.000 0.422 117 Q N -0.379 119.320 119.800 -0.169 0.000 2.389 117 Q HA 0.027 4.367 4.340 -0.000 0.000 0.204 117 Q C -0.061 175.790 176.000 -0.247 0.000 0.944 117 Q CA 0.499 56.225 55.803 -0.128 0.000 0.908 117 Q CB 0.512 29.276 28.738 0.043 0.000 1.002 117 Q HN 0.371 nan 8.270 nan 0.000 0.493 118 N N 0.470 118.898 118.700 -0.453 0.000 2.703 118 N HA 0.144 4.884 4.740 -0.000 0.000 0.283 118 N C -2.309 173.000 175.510 -0.334 0.000 1.851 118 N CA -0.841 51.937 53.050 -0.452 0.000 0.826 118 N CB 1.429 39.431 38.487 -0.808 0.000 1.239 118 N HN 0.094 nan 8.380 nan 0.000 0.495 119 P HA -0.104 nan 4.420 nan 0.000 0.223 119 P C 0.940 178.175 177.300 -0.108 0.000 1.151 119 P CA 1.064 64.078 63.100 -0.143 0.000 0.787 119 P CB 0.264 31.902 31.700 -0.104 0.000 0.788 120 D N 0.203 120.541 120.400 -0.103 0.000 2.221 120 D HA -0.194 4.446 4.640 -0.000 0.000 0.204 120 D C 1.062 177.322 176.300 -0.068 0.000 0.982 120 D CA 1.044 54.999 54.000 -0.075 0.000 0.857 120 D CB -0.973 39.788 40.800 -0.066 0.000 0.934 120 D HN 0.111 nan 8.370 nan 0.000 0.475 121 D N -0.127 120.224 120.400 -0.082 0.000 2.347 121 D HA 0.051 4.691 4.640 -0.000 0.000 0.213 121 D C 0.467 176.753 176.300 -0.023 0.000 0.985 121 D CA 0.056 54.034 54.000 -0.037 0.000 0.879 121 D CB 0.537 41.349 40.800 0.019 0.000 0.919 121 D HN 0.262 nan 8.370 nan 0.000 0.526 122 I N 0.920 121.462 120.570 -0.046 0.000 2.331 122 I HA 0.094 4.264 4.170 -0.000 0.000 0.292 122 I C 0.793 176.884 176.117 -0.043 0.000 0.998 122 I CA -0.715 60.559 61.300 -0.042 0.000 1.267 122 I CB 1.114 39.082 38.000 -0.053 0.000 1.386 122 I HN -0.275 nan 8.210 nan 0.000 0.476 123 S N 7.750 123.426 115.700 -0.041 0.000 2.549 123 S HA 0.210 4.680 4.470 -0.000 0.000 0.279 123 S C -1.283 173.304 174.600 -0.022 0.000 1.321 123 S CA -0.890 57.289 58.200 -0.036 0.000 1.054 123 S CB 0.864 64.037 63.200 -0.045 0.000 0.899 123 S HN 0.381 nan 8.310 nan 0.000 0.497 124 P HA -0.199 nan 4.420 nan 0.000 0.217 124 P C 0.974 178.284 177.300 0.017 0.000 1.162 124 P CA 1.592 64.687 63.100 -0.007 0.000 0.901 124 P CB -0.084 31.614 31.700 -0.003 0.000 0.793 125 D N -0.631 119.800 120.400 0.051 0.000 2.350 125 D HA -0.093 4.547 4.640 -0.000 0.000 0.216 125 D C 1.461 177.934 176.300 0.289 0.000 0.968 125 D CA 1.106 55.199 54.000 0.156 0.000 0.894 125 D CB -0.876 40.034 40.800 0.183 0.000 0.909 125 D HN 0.245 nan 8.370 nan 0.000 0.520 126 V N -3.048 116.951 119.914 0.142 0.000 3.621 126 V HA 0.284 4.404 4.120 -0.000 0.000 0.285 126 V C 2.071 178.172 176.094 0.013 0.000 1.346 126 V CA -0.247 62.143 62.300 0.150 0.000 1.104 126 V CB -0.494 31.369 31.823 0.067 0.000 0.913 126 V HN -0.144 nan 8.190 nan 0.000 0.432 127 R N 1.617 122.100 120.500 -0.030 0.000 2.148 127 R HA -0.107 4.233 4.340 -0.000 0.000 0.227 127 R C 2.422 178.650 176.300 -0.120 0.000 1.103 127 R CA 1.797 57.857 56.100 -0.067 0.000 0.983 127 R CB -0.299 29.966 30.300 -0.058 0.000 0.874 127 R HN 0.871 nan 8.270 nan 0.000 0.451 128 Q N 0.198 119.877 119.800 -0.202 0.000 2.291 128 Q HA -0.078 4.262 4.340 -0.000 0.000 0.206 128 Q C 1.675 177.421 176.000 -0.425 0.000 0.976 128 Q CA 1.312 56.918 55.803 -0.329 0.000 0.875 128 Q CB -0.140 28.319 28.738 -0.466 0.000 0.927 128 Q HN 0.142 nan 8.270 nan 0.000 0.450 129 V N 1.413 121.106 119.914 -0.368 0.000 2.515 129 V HA -0.117 4.003 4.120 -0.000 0.000 0.250 129 V C 1.536 177.598 176.094 -0.053 0.000 1.058 129 V CA 0.907 63.086 62.300 -0.201 0.000 1.064 129 V CB -0.490 31.335 31.823 0.003 0.000 0.675 129 V HN 0.270 nan 8.190 nan 0.000 0.461 130 L N 1.800 122.988 121.223 -0.057 0.000 2.452 130 L HA 0.225 4.565 4.340 -0.000 0.000 0.267 130 L C -1.551 175.307 176.870 -0.020 0.000 1.188 130 L CA -1.297 53.530 54.840 -0.022 0.000 0.821 130 L CB -0.095 41.944 42.059 -0.034 0.000 1.102 130 L HN 0.158 nan 8.230 nan 0.000 0.470 131 P HA 0.188 nan 4.420 nan 0.000 0.276 131 P C -0.898 176.429 177.300 0.045 0.000 1.244 131 P CA -0.360 62.751 63.100 0.019 0.000 0.801 131 P CB 1.328 33.042 31.700 0.022 0.000 1.006 132 V N -1.076 118.881 119.914 0.071 0.000 2.966 132 V HA 0.796 4.916 4.120 -0.000 0.000 0.317 132 V C 0.123 176.264 176.094 0.077 0.000 1.070 132 V CA -0.625 61.746 62.300 0.119 0.000 1.008 132 V CB 1.071 33.047 31.823 0.255 0.000 1.070 132 V HN 0.824 nan 8.190 nan 0.000 0.457 133 S N 1.005 116.727 115.700 0.037 0.000 2.671 133 S HA 0.688 5.158 4.470 -0.000 0.000 0.299 133 S C 1.130 175.704 174.600 -0.042 0.000 1.116 133 S CA -0.143 58.038 58.200 -0.031 0.000 0.912 133 S CB 1.104 64.222 63.200 -0.136 0.000 1.130 133 S HN 1.617 nan 8.310 nan 0.000 0.501 134 G N 0.795 109.559 108.800 -0.061 0.000 2.547 134 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.221 134 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.221 134 G C 1.439 176.269 174.900 -0.116 0.000 1.140 134 G CA 1.201 46.310 45.100 0.014 0.000 0.760 134 G HN 1.240 nan 8.290 nan 0.000 0.583 135 A N 0.647 123.167 122.820 -0.500 0.000 1.968 135 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 135 A C 2.071 179.564 177.584 -0.152 0.000 1.169 135 A CA 1.882 53.728 52.037 -0.319 0.000 0.638 135 A CB -0.253 18.488 19.000 -0.432 0.000 0.812 135 A HN 0.308 nan 8.150 nan 0.000 0.446 136 D N 0.088 120.375 120.400 -0.187 0.000 2.144 136 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 136 D C 2.085 178.087 176.300 -0.496 0.000 0.984 136 D CA 1.518 55.347 54.000 -0.285 0.000 0.834 136 D CB -0.378 40.270 40.800 -0.255 0.000 0.955 136 D HN 0.267 nan 8.370 nan 0.000 0.465 137 V N 1.039 120.756 119.914 -0.329 0.000 2.295 137 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 137 V C 2.758 178.880 176.094 0.046 0.000 1.049 137 V CA 1.038 63.250 62.300 -0.146 0.000 1.024 137 V CB -0.626 31.297 31.823 0.166 0.000 0.648 137 V HN 0.044 nan 8.190 nan 0.000 0.447 138 V N 0.408 120.393 119.914 0.119 0.000 2.392 138 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 138 V C 2.699 178.913 176.094 0.200 0.000 1.059 138 V CA 2.040 64.481 62.300 0.235 0.000 1.051 138 V CB -1.132 30.881 31.823 0.316 0.000 0.658 138 V HN 0.563 nan 8.190 nan 0.000 0.455 139 A N -0.381 122.482 122.820 0.072 0.000 1.873 139 A HA -0.271 4.049 4.320 -0.000 0.000 0.215 139 A C 2.127 179.791 177.584 0.132 0.000 1.186 139 A CA 2.130 54.193 52.037 0.043 0.000 0.616 139 A CB -0.812 18.171 19.000 -0.029 0.000 0.823 139 A HN 0.731 nan 8.150 nan 0.000 0.442 140 H N 0.097 119.185 119.070 0.030 0.000 2.353 140 H HA 0.067 4.623 4.556 -0.000 0.000 0.300 140 H C 2.054 177.507 175.328 0.208 0.000 1.090 140 H CA 1.850 57.977 56.048 0.132 0.000 1.327 140 H CB -0.289 29.573 29.762 0.165 0.000 1.383 140 H HN 0.361 nan 8.280 nan 0.000 0.508 141 A N -0.621 122.259 122.820 0.099 0.000 2.019 141 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 141 A C 2.224 179.920 177.584 0.186 0.000 1.164 141 A CA 1.880 53.982 52.037 0.109 0.000 0.644 141 A CB -0.947 18.183 19.000 0.216 0.000 0.805 141 A HN 0.769 nan 8.150 nan 0.000 0.449 142 H N -0.201 118.963 119.070 0.157 0.000 2.343 142 H HA -0.051 4.505 4.556 -0.000 0.000 0.303 142 H C 2.218 177.656 175.328 0.183 0.000 1.068 142 H CA 1.705 57.877 56.048 0.205 0.000 1.359 142 H CB -0.095 29.670 29.762 0.006 0.000 1.402 142 H HN 0.449 nan 8.280 nan 0.000 0.515 143 R N 0.160 120.797 120.500 0.228 0.000 2.083 143 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 143 R C 2.101 178.479 176.300 0.129 0.000 1.137 143 R CA 1.886 58.113 56.100 0.212 0.000 0.951 143 R CB -0.792 29.624 30.300 0.193 0.000 0.851 143 R HN 0.423 nan 8.270 nan 0.000 0.434 144 L N 0.042 121.264 121.223 -0.002 0.000 1.976 144 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 144 L C 2.161 179.137 176.870 0.176 0.000 1.071 144 L CA 1.877 56.730 54.840 0.021 0.000 0.746 144 L CB -0.424 41.578 42.059 -0.095 0.000 0.890 144 L HN 0.311 nan 8.230 nan 0.000 0.432 145 M N -0.548 119.135 119.600 0.139 0.000 2.059 145 M HA -0.163 4.316 4.480 -0.000 0.000 0.259 145 M C 2.089 178.408 176.300 0.032 0.000 1.072 145 M CA 2.000 57.375 55.300 0.124 0.000 1.117 145 M CB -1.710 30.932 32.600 0.069 0.000 1.320 145 M HN 0.371 nan 8.290 nan 0.000 0.408 146 N N -1.323 117.297 118.700 -0.133 0.000 2.409 146 N HA 0.035 4.775 4.740 -0.000 0.000 0.174 146 N C 0.629 175.775 175.510 -0.606 0.000 1.037 146 N CA 0.554 53.350 53.050 -0.422 0.000 0.898 146 N CB 0.194 38.265 38.487 -0.694 0.000 1.010 146 N HN 0.169 nan 8.380 nan 0.000 0.445 147 F N -0.358 119.591 119.950 -0.003 0.000 2.764 147 F HA 0.426 4.953 4.527 -0.000 0.000 0.310 147 F C 0.896 176.840 175.800 0.241 0.000 1.124 147 F CA -0.170 57.934 58.000 0.173 0.000 1.252 147 F CB 0.550 39.620 39.000 0.116 0.000 1.010 147 F HN -0.057 nan 8.300 nan 0.000 0.518 148 L N -2.391 118.953 121.223 0.203 0.000 2.664 148 L HA 0.092 4.432 4.340 -0.000 0.000 0.198 148 L C 1.567 178.427 176.870 -0.016 0.000 1.057 148 L CA 0.350 55.228 54.840 0.064 0.000 0.871 148 L CB -0.190 41.844 42.059 -0.042 0.000 1.364 148 L HN 0.040 nan 8.230 nan 0.000 0.483 149 Y N 0.085 120.397 120.300 0.020 0.000 2.084 149 Y HA -0.212 4.338 4.550 -0.000 0.000 0.279 149 Y C 2.466 178.352 175.900 -0.024 0.000 1.119 149 Y CA 1.722 59.819 58.100 -0.005 0.000 1.101 149 Y CB -0.245 38.207 38.460 -0.014 0.000 0.989 149 Y HN -0.176 nan 8.280 nan 0.000 0.484 150 V N -0.410 119.569 119.914 0.108 0.000 2.244 150 V HA -0.127 3.993 4.120 -0.000 0.000 0.244 150 V C 0.907 176.999 176.094 -0.003 0.000 1.042 150 V CA 1.410 63.714 62.300 0.007 0.000 1.006 150 V CB -0.930 30.844 31.823 -0.081 0.000 0.641 150 V HN 0.333 nan 8.190 nan 0.000 0.446 151 A N 0.960 123.759 122.820 -0.035 0.000 2.508 151 A HA 0.578 4.897 4.320 -0.000 0.000 0.336 151 A C 0.353 178.116 177.584 0.298 0.000 1.360 151 A CA -0.110 51.986 52.037 0.098 0.000 0.841 151 A CB 0.214 19.238 19.000 0.040 0.000 1.136 151 A HN 0.461 nan 8.150 nan 0.000 0.489 152 S N 2.798 118.583 115.700 0.142 0.000 2.580 152 S HA 0.389 4.858 4.470 -0.000 0.000 0.274 152 S C -1.330 173.125 174.600 -0.241 0.000 1.329 152 S CA -0.818 57.387 58.200 0.008 0.000 1.036 152 S CB 0.800 63.961 63.200 -0.065 0.000 0.919 152 S HN 0.446 nan 8.310 nan 0.000 0.515 153 P HA -0.029 nan 4.420 nan 0.000 0.219 153 P C 1.583 178.493 177.300 -0.650 0.000 1.146 153 P CA 1.625 63.810 63.100 -1.525 0.000 0.808 153 P CB -0.537 30.200 31.700 -1.604 0.000 0.779 154 G N 0.374 108.948 108.800 -0.377 0.000 2.402 154 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 154 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 154 G C 1.866 176.686 174.900 -0.134 0.000 1.162 154 G CA 0.306 45.279 45.100 -0.212 0.000 0.777 154 G HN 0.208 nan 8.290 nan 0.000 0.539 155 R N -0.347 120.093 120.500 -0.100 0.000 2.081 155 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 155 R C 2.842 179.141 176.300 -0.002 0.000 1.131 155 R CA 1.690 57.771 56.100 -0.032 0.000 0.960 155 R CB -0.520 29.780 30.300 0.000 0.000 0.856 155 R HN 0.296 nan 8.270 nan 0.000 0.436 156 T N 1.262 115.823 114.554 0.011 0.000 2.777 156 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 156 T C 1.694 176.421 174.700 0.044 0.000 1.040 156 T CA 0.923 63.077 62.100 0.091 0.000 1.141 156 T CB 0.012 69.054 68.868 0.290 0.000 0.868 156 T HN 0.140 nan 8.240 nan 0.000 0.444 157 L N 0.350 121.551 121.223 -0.037 0.000 2.558 157 L HA 0.277 4.617 4.340 -0.000 0.000 0.225 157 L C 1.439 178.293 176.870 -0.027 0.000 1.128 157 L CA 0.076 54.900 54.840 -0.026 0.000 0.868 157 L CB -0.421 41.593 42.059 -0.075 0.000 1.006 157 L HN 0.450 nan 8.230 nan 0.000 0.454 158 G N 1.300 110.081 108.800 -0.032 0.000 2.368 158 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.290 158 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.290 158 G C -0.148 174.731 174.900 -0.035 0.000 1.098 158 G CA 0.030 45.115 45.100 -0.025 0.000 1.073 158 G HN 0.432 nan 8.290 nan 0.000 0.511 159 E N -1.079 119.089 120.200 -0.053 0.000 2.447 159 E HA 0.699 5.049 4.350 -0.000 0.000 0.251 159 E C 1.365 177.932 176.600 -0.054 0.000 0.910 159 E CA -0.609 55.756 56.400 -0.059 0.000 0.841 159 E CB 1.100 30.749 29.700 -0.086 0.000 1.403 159 E HN 0.416 nan 8.360 nan 0.000 0.400 160 G N 0.106 108.874 108.800 -0.055 0.000 2.486 160 G HA2 0.002 3.962 3.960 -0.000 0.000 0.272 160 G HA3 0.002 3.962 3.960 -0.000 0.000 0.272 160 G C -0.207 174.660 174.900 -0.055 0.000 1.426 160 G CA -0.265 44.806 45.100 -0.048 0.000 1.058 160 G HN 0.388 nan 8.290 nan 0.000 0.531 161 D N 0.529 120.900 120.400 -0.048 0.000 2.354 161 D HA 0.158 4.798 4.640 -0.000 0.000 0.238 161 D C -0.703 175.560 176.300 -0.062 0.000 1.250 161 D CA -0.743 53.229 54.000 -0.048 0.000 0.911 161 D CB 0.189 40.966 40.800 -0.038 0.000 1.163 161 D HN 0.081 nan 8.370 nan 0.000 0.456 162 P HA -0.045 nan 4.420 nan 0.000 0.202 162 P C -1.078 176.173 177.300 -0.080 0.000 1.189 162 P CA 1.104 64.157 63.100 -0.078 0.000 0.921 162 P CB -1.326 30.330 31.700 -0.072 0.000 0.756 163 P HA -0.169 nan 4.420 nan 0.000 0.202 163 P C 0.363 177.621 177.300 -0.069 0.000 1.121 163 P CA 2.501 65.561 63.100 -0.066 0.000 0.939 163 P CB -0.275 31.395 31.700 -0.051 0.000 0.761 164 D N -3.987 116.376 120.400 -0.060 0.000 2.465 164 D HA -0.066 4.574 4.640 -0.000 0.000 0.757 164 D C 0.729 176.998 176.300 -0.051 0.000 0.335 164 D CA 0.376 54.338 54.000 -0.063 0.000 1.248 164 D CB -0.745 40.009 40.800 -0.077 0.000 1.129 164 D HN 0.373 nan 8.370 nan 0.000 0.330 165 L N 0.000 121.196 121.223 -0.044 0.000 2.949 165 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 165 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 165 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 165 L HN 0.000 nan 8.230 nan 0.000 0.502