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 1h4h_1_B DATA FIRST_RESID 2 DATA SEQUENCE IVTDNSIGNH DGYDYEFWKD SGGSGTMILN HGGTFSAQWN NVNNILFRKG DATA SEQUENCE KKFNETQTHQ QVGNMSINYG ANFQPNGNAY LCVYGWTVDP LVAYYIVDSW DATA SEQUENCE GNWRPPGATP KGTITVDGGT YDIYETLRVN QPSIKGIATF KQYWSVRRSK DATA SEQUENCE RTSGTISVSN HFRAWENLGM NMGKMYEVAL TVEGYQSSGS ANVYSNTLRI DATA SEQUENCE NGNPLSTI 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.071 176.117 -0.077 0.000 1.063 2 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 2 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 3 V N 4.278 124.153 119.914 -0.065 0.000 2.444 3 V HA 0.496 4.616 4.120 0.001 0.000 0.294 3 V C 0.603 176.550 176.094 -0.246 0.000 1.022 3 V CA -0.143 62.061 62.300 -0.160 0.000 0.850 3 V CB 1.747 33.504 31.823 -0.111 0.000 0.992 3 V HN 0.891 nan 8.190 nan 0.000 0.426 4 T N -1.336 112.962 114.554 -0.427 0.000 3.111 4 T HA 0.280 4.631 4.350 0.001 0.000 0.284 4 T C -0.117 174.191 174.700 -0.653 0.000 0.983 4 T CA -0.005 61.871 62.100 -0.373 0.000 0.900 4 T CB 0.001 68.826 68.868 -0.071 0.000 1.132 4 T HN 0.708 nan 8.240 nan 0.000 0.531 5 D N 0.030 119.854 120.400 -0.959 0.000 2.596 5 D HA 0.291 4.932 4.640 0.001 0.000 0.262 5 D C -1.239 174.764 176.300 -0.495 0.000 1.210 5 D CA -0.813 52.860 54.000 -0.545 0.000 0.873 5 D CB 0.212 40.896 40.800 -0.193 0.000 1.408 5 D HN -0.172 nan 8.370 nan 0.000 0.441 6 N N -0.201 118.466 118.700 -0.054 0.000 2.359 6 N HA 0.319 5.060 4.740 0.001 0.000 0.261 6 N C -0.636 174.917 175.510 0.071 0.000 1.267 6 N CA 0.432 53.559 53.050 0.129 0.000 0.864 6 N CB 0.220 38.758 38.487 0.085 0.000 1.063 6 N HN 0.451 nan 8.380 nan 0.000 0.474 7 S N 2.071 117.865 115.700 0.157 0.000 2.537 7 S HA 0.643 5.114 4.470 0.001 0.000 0.271 7 S C -1.452 173.151 174.600 0.004 0.000 1.148 7 S CA -0.819 57.443 58.200 0.102 0.000 0.868 7 S CB 0.639 63.939 63.200 0.167 0.000 1.115 7 S HN 0.357 nan 8.310 nan 0.000 0.461 8 I N 3.249 123.736 120.570 -0.138 0.000 2.478 8 I HA 0.692 4.863 4.170 0.001 0.000 0.287 8 I C 0.514 176.365 176.117 -0.442 0.000 1.042 8 I CA -0.354 60.734 61.300 -0.352 0.000 1.067 8 I CB 1.843 39.749 38.000 -0.156 0.000 1.233 8 I HN 0.835 nan 8.210 nan 0.000 0.431 9 G N 4.818 113.116 108.800 -0.836 0.000 2.706 9 G HA2 0.268 4.229 3.960 0.001 0.000 0.307 9 G HA3 0.268 4.229 3.960 0.001 0.000 0.307 9 G C -1.936 172.896 174.900 -0.112 0.000 1.307 9 G CA -0.490 44.453 45.100 -0.261 0.000 0.790 9 G HN 0.463 nan 8.290 nan 0.000 0.503 10 N N -0.047 118.751 118.700 0.164 0.000 2.399 10 N HA 0.289 5.030 4.740 0.001 0.000 0.280 10 N C -1.625 174.088 175.510 0.339 0.000 1.008 10 N CA -0.378 52.794 53.050 0.202 0.000 0.894 10 N CB 1.506 40.036 38.487 0.073 0.000 1.273 10 N HN 0.576 nan 8.380 nan 0.000 0.486 11 H N 3.604 122.848 119.070 0.290 0.000 2.646 11 H HA 0.128 4.685 4.556 0.001 0.000 0.328 11 H C -0.643 174.796 175.328 0.186 0.000 0.998 11 H CA 0.012 56.174 56.048 0.190 0.000 1.225 11 H CB 0.791 30.613 29.762 0.101 0.000 1.457 11 H HN 0.712 nan 8.280 nan 0.000 0.505 12 D N 3.867 124.053 120.400 -0.357 0.000 2.751 12 D HA -0.188 4.453 4.640 0.001 0.000 0.233 12 D C 1.201 177.564 176.300 0.105 0.000 1.149 12 D CA 2.202 56.095 54.000 -0.178 0.000 0.682 12 D CB -1.213 39.429 40.800 -0.264 0.000 1.068 12 D HN 1.149 nan 8.370 nan 0.000 0.429 13 G N -1.801 107.065 108.800 0.110 0.000 2.308 13 G HA2 -0.330 3.631 3.960 0.001 0.000 0.221 13 G HA3 -0.330 3.631 3.960 0.001 0.000 0.221 13 G C 0.115 175.058 174.900 0.071 0.000 1.032 13 G CA 0.113 45.281 45.100 0.113 0.000 0.623 13 G HN 0.379 nan 8.290 nan 0.000 0.506 14 Y N 2.448 122.788 120.300 0.067 0.000 2.310 14 Y HA 0.512 5.063 4.550 0.001 0.000 0.326 14 Y C 0.292 176.248 175.900 0.094 0.000 1.151 14 Y CA -0.995 57.154 58.100 0.083 0.000 1.195 14 Y CB 0.950 39.493 38.460 0.138 0.000 1.210 14 Y HN 0.046 nan 8.280 nan 0.000 0.483 15 D N 3.443 123.883 120.400 0.068 0.000 2.336 15 D HA 0.038 4.679 4.640 0.001 0.000 0.249 15 D C -0.580 175.775 176.300 0.092 0.000 1.213 15 D CA 0.161 54.169 54.000 0.014 0.000 0.870 15 D CB 0.301 41.022 40.800 -0.132 0.000 1.076 15 D HN 0.473 nan 8.370 nan 0.000 0.483 16 Y N 0.207 120.552 120.300 0.075 0.000 2.403 16 Y HA 0.610 5.161 4.550 0.001 0.000 0.323 16 Y C -0.253 175.668 175.900 0.035 0.000 1.226 16 Y CA -1.125 56.999 58.100 0.040 0.000 1.235 16 Y CB 1.203 39.682 38.460 0.033 0.000 1.248 16 Y HN 0.248 nan 8.280 nan 0.000 0.489 17 E N 2.749 122.974 120.200 0.043 0.000 2.335 17 E HA 0.373 4.724 4.350 0.001 0.000 0.280 17 E C -2.485 174.259 176.600 0.240 0.000 0.918 17 E CA -0.809 55.593 56.400 0.004 0.000 0.765 17 E CB 1.644 31.340 29.700 -0.007 0.000 1.218 17 E HN 0.643 nan 8.360 nan 0.000 0.425 18 F N 5.181 125.209 119.950 0.130 0.000 2.458 18 F HA 0.700 5.227 4.527 0.001 0.000 0.336 18 F C -1.740 174.106 175.800 0.077 0.000 1.114 18 F CA -0.689 57.354 58.000 0.071 0.000 0.987 18 F CB 1.019 40.100 39.000 0.135 0.000 1.130 18 F HN 0.554 nan 8.300 nan 0.000 0.458 19 W N 8.921 130.086 121.300 -0.225 0.000 3.097 19 W HA 0.537 5.197 4.660 0.000 0.000 0.335 19 W C -1.908 174.440 176.519 -0.286 0.000 1.114 19 W CA -0.822 56.464 57.345 -0.099 0.000 1.231 19 W CB 1.409 30.825 29.460 -0.073 0.000 1.388 19 W HN 0.647 nan 8.180 nan 0.000 0.485 20 K N 3.529 123.292 120.400 -1.061 0.000 2.533 20 K HA 0.599 4.920 4.320 0.001 0.000 0.272 20 K C -1.038 174.668 176.600 -1.491 0.000 0.985 20 K CA -0.841 54.799 56.287 -1.079 0.000 0.876 20 K CB 2.283 34.467 32.500 -0.526 0.000 1.452 20 K HN 0.388 nan 8.250 nan 0.000 0.439 21 D N 0.103 119.927 120.400 -0.960 0.000 2.539 21 D HA 0.139 4.779 4.640 0.001 0.000 0.276 21 D C -0.201 175.935 176.300 -0.274 0.000 1.206 21 D CA -0.541 53.143 54.000 -0.526 0.000 1.081 21 D CB 0.183 40.879 40.800 -0.174 0.000 1.142 21 D HN 0.599 nan 8.370 nan 0.000 0.595 22 S N -1.995 113.622 115.700 -0.137 0.000 2.576 22 S HA 0.517 4.988 4.470 0.001 0.000 0.276 22 S C 0.663 175.228 174.600 -0.059 0.000 1.339 22 S CA -0.009 58.141 58.200 -0.083 0.000 1.039 22 S CB -0.047 63.126 63.200 -0.044 0.000 0.902 22 S HN 1.403 nan 8.310 nan 0.000 0.516 23 G N 0.774 109.550 108.800 -0.041 0.000 2.885 23 G HA2 0.490 4.450 3.960 0.001 0.000 0.685 23 G HA3 0.490 4.450 3.960 0.001 0.000 0.685 23 G C 0.348 175.244 174.900 -0.006 0.000 1.216 23 G CA -0.234 44.853 45.100 -0.022 0.000 0.790 23 G HN 2.428 nan 8.290 nan 0.000 0.631 24 G N 0.401 109.209 108.800 0.014 0.000 2.601 24 G HA2 0.402 4.363 3.960 0.001 0.000 0.252 24 G HA3 0.402 4.363 3.960 0.001 0.000 0.252 24 G C 0.506 175.445 174.900 0.065 0.000 1.294 24 G CA 1.112 46.238 45.100 0.043 0.000 0.912 24 G HN 2.980 nan 8.290 nan 0.000 0.574 25 S N -1.874 113.895 115.700 0.114 0.000 2.596 25 S HA 0.923 5.393 4.470 0.001 0.000 0.270 25 S C -0.229 174.527 174.600 0.261 0.000 1.155 25 S CA 0.441 58.737 58.200 0.159 0.000 0.827 25 S CB 1.710 64.989 63.200 0.132 0.000 1.130 25 S HN 2.621 nan 8.310 nan 0.000 0.467 26 G N -0.190 108.830 108.800 0.366 0.000 2.696 26 G HA2 0.671 4.632 3.960 0.001 0.000 0.295 26 G HA3 0.671 4.632 3.960 0.001 0.000 0.295 26 G C -1.593 173.686 174.900 0.631 0.000 1.398 26 G CA -0.695 44.732 45.100 0.544 0.000 0.920 26 G HN 0.816 nan 8.290 nan 0.000 0.492 27 T N 1.223 116.142 114.554 0.608 0.000 2.928 27 T HA 0.549 4.899 4.350 0.001 0.000 0.296 27 T C -0.473 174.492 174.700 0.443 0.000 1.000 27 T CA -0.374 62.005 62.100 0.465 0.000 0.989 27 T CB 1.532 70.538 68.868 0.230 0.000 1.005 27 T HN 0.588 nan 8.240 nan 0.000 0.442 28 M N 4.316 124.215 119.600 0.499 0.000 2.311 28 M HA 0.639 5.119 4.480 0.001 0.000 0.325 28 M C -1.680 174.719 176.300 0.166 0.000 1.061 28 M CA -0.862 54.660 55.300 0.369 0.000 0.957 28 M CB 0.979 33.950 32.600 0.618 0.000 1.646 28 M HN 0.572 nan 8.290 nan 0.000 0.434 29 I N 6.071 126.706 120.570 0.109 0.000 2.362 29 I HA 0.294 4.465 4.170 0.001 0.000 0.289 29 I C -0.899 175.210 176.117 -0.012 0.000 0.994 29 I CA -0.730 60.584 61.300 0.024 0.000 1.158 29 I CB 1.575 39.596 38.000 0.034 0.000 1.315 29 I HN 0.646 nan 8.210 nan 0.000 0.451 30 L N 7.013 128.119 121.223 -0.194 0.000 2.325 30 L HA 0.315 4.655 4.340 0.001 0.000 0.284 30 L C -0.003 176.719 176.870 -0.246 0.000 1.089 30 L CA -0.015 54.584 54.840 -0.402 0.000 0.836 30 L CB -0.285 41.162 42.059 -1.019 0.000 1.184 30 L HN 0.652 nan 8.230 nan 0.000 0.444 31 N N 0.085 118.779 118.700 -0.010 0.000 2.643 31 N HA 0.325 5.066 4.740 0.001 0.000 0.305 31 N C -0.507 175.097 175.510 0.156 0.000 1.283 31 N CA -0.907 52.198 53.050 0.093 0.000 0.946 31 N CB 0.488 39.002 38.487 0.044 0.000 1.149 31 N HN 0.594 nan 8.380 nan 0.000 0.600 32 H N -1.209 117.951 119.070 0.150 0.000 2.871 32 H HA 0.384 4.941 4.556 0.001 0.000 0.355 32 H C 1.231 176.587 175.328 0.045 0.000 1.092 32 H CA -0.076 56.038 56.048 0.109 0.000 1.420 32 H CB -0.047 29.752 29.762 0.061 0.000 1.400 32 H HN 0.728 nan 8.280 nan 0.000 0.604 33 G N 1.849 110.671 108.800 0.038 0.000 2.629 33 G HA2 -0.376 3.584 3.960 0.001 0.000 0.313 33 G HA3 -0.376 3.584 3.960 0.001 0.000 0.313 33 G C 1.166 175.744 174.900 -0.537 0.000 1.217 33 G CA 0.539 45.579 45.100 -0.100 0.000 0.994 33 G HN 1.403 nan 8.290 nan 0.000 0.549 34 G N 0.480 108.685 108.800 -0.992 0.000 3.189 34 G HA2 0.483 4.444 3.960 0.001 0.000 0.225 34 G HA3 0.483 4.444 3.960 0.001 0.000 0.225 34 G C 0.869 175.607 174.900 -0.269 0.000 1.159 34 G CA 1.631 46.073 45.100 -1.096 0.000 0.763 34 G HN 1.628 nan 8.290 nan 0.000 0.549 35 T N -0.632 113.742 114.554 -0.299 0.000 2.882 35 T HA 0.668 5.018 4.350 0.001 0.000 0.287 35 T C -0.412 174.326 174.700 0.064 0.000 1.014 35 T CA -0.666 61.310 62.100 -0.207 0.000 1.049 35 T CB 1.439 70.079 68.868 -0.381 0.000 1.001 35 T HN 0.641 nan 8.240 nan 0.000 0.525 36 F N -1.384 118.519 119.950 -0.077 0.000 2.744 36 F HA 0.668 5.195 4.527 0.001 0.000 0.311 36 F C -0.795 174.994 175.800 -0.019 0.000 1.144 36 F CA -1.147 56.826 58.000 -0.044 0.000 0.938 36 F CB 0.821 39.814 39.000 -0.012 0.000 1.292 36 F HN 0.828 nan 8.300 nan 0.000 0.444 37 S N 1.491 117.269 115.700 0.130 0.000 2.578 37 S HA 0.989 5.460 4.470 0.001 0.000 0.301 37 S C -0.814 173.840 174.600 0.090 0.000 1.091 37 S CA -0.174 58.053 58.200 0.045 0.000 1.032 37 S CB 1.678 64.892 63.200 0.023 0.000 1.064 37 S HN 1.773 nan 8.310 nan 0.000 0.508 38 A N 1.044 123.831 122.820 -0.054 0.000 2.475 38 A HA 0.814 5.135 4.320 0.001 0.000 0.301 38 A C -0.917 176.588 177.584 -0.133 0.000 1.059 38 A CA -0.729 51.071 52.037 -0.396 0.000 0.710 38 A CB 1.882 20.288 19.000 -0.989 0.000 1.288 38 A HN 0.944 nan 8.150 nan 0.000 0.408 39 Q N 0.470 120.241 119.800 -0.049 0.000 2.377 39 Q HA 0.666 5.007 4.340 0.001 0.000 0.279 39 Q C -1.955 174.306 176.000 0.436 0.000 1.049 39 Q CA -0.618 55.262 55.803 0.129 0.000 0.825 39 Q CB 1.959 30.713 28.738 0.027 0.000 1.401 39 Q HN 1.035 nan 8.270 nan 0.000 0.404 40 W N 2.171 123.545 121.300 0.122 0.000 3.083 40 W HA 0.688 5.348 4.660 0.001 0.000 0.333 40 W C -1.716 174.859 176.519 0.093 0.000 1.217 40 W CA -0.735 56.723 57.345 0.188 0.000 1.170 40 W CB 1.167 30.795 29.460 0.279 0.000 1.437 40 W HN 0.581 nan 8.180 nan 0.000 0.557 41 N N 2.556 121.387 118.700 0.219 0.000 2.478 41 N HA 0.144 4.885 4.740 0.001 0.000 0.291 41 N C -0.630 174.941 175.510 0.102 0.000 1.090 41 N CA -0.322 52.767 53.050 0.066 0.000 0.911 41 N CB 1.018 39.524 38.487 0.031 0.000 1.546 41 N HN 0.790 nan 8.380 nan 0.000 0.500 42 N N 0.733 119.479 118.700 0.076 0.000 2.740 42 N HA -0.154 4.587 4.740 0.001 0.000 0.248 42 N C 0.063 175.609 175.510 0.060 0.000 1.062 42 N CA 1.098 54.177 53.050 0.049 0.000 0.704 42 N CB -1.671 36.828 38.487 0.019 0.000 0.968 42 N HN 0.521 nan 8.380 nan 0.000 0.547 43 V N -3.054 116.930 119.914 0.116 0.000 3.170 43 V HA 0.432 4.553 4.120 0.001 0.000 0.309 43 V C 1.463 177.546 176.094 -0.019 0.000 1.071 43 V CA -0.539 61.796 62.300 0.058 0.000 1.063 43 V CB 1.458 33.334 31.823 0.089 0.000 1.123 43 V HN 0.036 nan 8.190 nan 0.000 0.464 44 N N 1.297 119.972 118.700 -0.041 0.000 2.244 44 N HA 0.049 4.790 4.740 0.001 0.000 0.189 44 N C 0.272 175.788 175.510 0.009 0.000 1.047 44 N CA 1.086 54.094 53.050 -0.069 0.000 0.870 44 N CB -0.047 38.431 38.487 -0.016 0.000 1.041 44 N HN 0.870 nan 8.380 nan 0.000 0.448 45 N N -0.099 118.647 118.700 0.076 0.000 2.310 45 N HA 0.435 5.176 4.740 0.001 0.000 0.292 45 N C -1.871 173.633 175.510 -0.010 0.000 1.049 45 N CA -0.308 52.850 53.050 0.180 0.000 0.849 45 N CB 2.113 40.847 38.487 0.411 0.000 1.532 45 N HN 0.038 nan 8.380 nan 0.000 0.479 46 I N 3.180 123.669 120.570 -0.135 0.000 2.619 46 I HA 0.494 4.665 4.170 0.001 0.000 0.292 46 I C -1.941 173.897 176.117 -0.465 0.000 1.100 46 I CA -0.663 60.388 61.300 -0.415 0.000 1.043 46 I CB 1.558 39.209 38.000 -0.580 0.000 1.239 46 I HN 0.400 nan 8.210 nan 0.000 0.420 47 L N 7.440 128.344 121.223 -0.532 0.000 2.408 47 L HA 0.599 4.939 4.340 0.001 0.000 0.268 47 L C -1.389 175.113 176.870 -0.613 0.000 0.986 47 L CA -0.104 54.482 54.840 -0.422 0.000 0.820 47 L CB 1.888 43.799 42.059 -0.246 0.000 1.303 47 L HN 0.361 nan 8.230 nan 0.000 0.411 48 F N 2.234 122.073 119.950 -0.184 0.000 2.547 48 F HA 0.848 5.376 4.527 0.002 0.000 0.316 48 F C -0.009 175.646 175.800 -0.242 0.000 1.121 48 F CA -0.713 57.176 58.000 -0.185 0.000 0.911 48 F CB 1.898 40.868 39.000 -0.050 0.000 1.179 48 F HN 0.442 nan 8.300 nan 0.000 0.443 49 R N 1.154 121.509 120.500 -0.241 0.000 2.690 49 R HA 0.660 5.001 4.340 0.001 0.000 0.269 49 R C -2.145 174.003 176.300 -0.252 0.000 1.037 49 R CA -1.246 54.705 56.100 -0.250 0.000 0.877 49 R CB 2.230 32.544 30.300 0.023 0.000 1.255 49 R HN 0.605 nan 8.270 nan 0.000 0.467 50 K N 0.337 120.717 120.400 -0.032 0.000 2.482 50 K HA 0.617 4.938 4.320 0.001 0.000 0.251 50 K C -0.960 175.849 176.600 0.349 0.000 0.936 50 K CA -0.416 55.996 56.287 0.207 0.000 0.791 50 K CB 2.380 35.065 32.500 0.308 0.000 1.213 50 K HN 0.898 nan 8.250 nan 0.000 0.428 51 G N 1.921 110.906 108.800 0.308 0.000 2.818 51 G HA2 0.226 4.186 3.960 0.001 0.000 0.109 51 G HA3 0.226 4.186 3.960 0.001 0.000 0.109 51 G C -1.690 173.162 174.900 -0.080 0.000 1.206 51 G CA -0.325 44.889 45.100 0.190 0.000 1.243 51 G HN 0.313 nan 8.290 nan 0.000 0.609 52 K N 0.877 121.185 120.400 -0.154 0.000 2.507 52 K HA 0.595 4.916 4.320 0.001 0.000 0.251 52 K C -0.971 175.296 176.600 -0.554 0.000 0.943 52 K CA -0.529 55.505 56.287 -0.422 0.000 0.794 52 K CB 1.654 33.818 32.500 -0.559 0.000 1.188 52 K HN 0.337 nan 8.250 nan 0.000 0.428 53 K N 3.349 123.413 120.400 -0.560 0.000 2.130 53 K HA 0.444 4.765 4.320 0.001 0.000 0.268 53 K C -0.800 175.409 176.600 -0.652 0.000 0.983 53 K CA -0.619 55.340 56.287 -0.547 0.000 0.893 53 K CB 0.851 33.043 32.500 -0.512 0.000 1.066 53 K HN 0.327 nan 8.250 nan 0.000 0.450 54 F N 0.752 120.547 119.950 -0.259 0.000 2.594 54 F HA 0.166 4.694 4.527 0.001 0.000 0.335 54 F C 1.223 176.939 175.800 -0.140 0.000 1.058 54 F CA -1.015 56.901 58.000 -0.140 0.000 0.981 54 F CB 0.887 39.852 39.000 -0.058 0.000 1.289 54 F HN 0.526 nan 8.300 nan 0.000 0.490 55 N N 0.043 118.820 118.700 0.128 0.000 2.375 55 N HA 0.003 4.744 4.740 0.001 0.000 0.220 55 N C -0.475 175.081 175.510 0.076 0.000 1.170 55 N CA 0.109 53.193 53.050 0.056 0.000 0.833 55 N CB -0.658 37.848 38.487 0.031 0.000 1.069 55 N HN 0.744 nan 8.380 nan 0.000 0.479 56 E N -2.160 118.106 120.200 0.111 0.000 2.637 56 E HA -0.226 4.124 4.350 0.001 0.000 0.265 56 E C -0.127 176.499 176.600 0.045 0.000 1.073 56 E CA 1.083 57.538 56.400 0.093 0.000 0.778 56 E CB -1.921 27.840 29.700 0.102 0.000 1.362 56 E HN 0.794 nan 8.360 nan 0.000 0.413 57 T N -4.229 110.345 114.554 0.033 0.000 2.964 57 T HA 0.105 4.456 4.350 0.001 0.000 0.249 57 T C 0.656 175.347 174.700 -0.014 0.000 1.000 57 T CA -0.102 62.004 62.100 0.010 0.000 0.992 57 T CB 0.441 69.317 68.868 0.014 0.000 1.087 57 T HN 0.111 nan 8.240 nan 0.000 0.489 58 Q N 2.224 122.004 119.800 -0.034 0.000 2.348 58 Q HA 0.548 4.889 4.340 0.001 0.000 0.271 58 Q C -0.385 175.549 176.000 -0.110 0.000 1.067 58 Q CA -0.932 54.828 55.803 -0.073 0.000 0.839 58 Q CB 2.018 30.704 28.738 -0.087 0.000 1.354 58 Q HN 0.452 nan 8.270 nan 0.000 0.447 59 T N -2.473 112.009 114.554 -0.120 0.000 2.766 59 T HA 0.002 4.353 4.350 0.001 0.000 0.295 59 T C 1.027 175.621 174.700 -0.177 0.000 1.024 59 T CA 0.112 62.118 62.100 -0.156 0.000 1.018 59 T CB 0.397 69.145 68.868 -0.199 0.000 1.002 59 T HN 0.867 nan 8.240 nan 0.000 0.532 60 H N 0.138 119.109 119.070 -0.165 0.000 2.387 60 H HA -0.065 4.492 4.556 0.001 0.000 0.299 60 H C 1.988 177.285 175.328 -0.053 0.000 1.090 60 H CA 1.757 57.735 56.048 -0.118 0.000 1.332 60 H CB -0.631 29.081 29.762 -0.083 0.000 1.386 60 H HN 0.619 nan 8.280 nan 0.000 0.516 61 Q N 0.559 120.058 119.800 -0.502 0.000 2.096 61 Q HA -0.151 4.189 4.340 0.001 0.000 0.204 61 Q C 2.456 178.377 176.000 -0.132 0.000 0.982 61 Q CA 2.132 57.762 55.803 -0.287 0.000 0.850 61 Q CB -0.093 28.438 28.738 -0.345 0.000 0.901 61 Q HN 0.696 nan 8.270 nan 0.000 0.422 62 Q N -0.678 119.039 119.800 -0.138 0.000 2.172 62 Q HA -0.073 4.267 4.340 0.001 0.000 0.200 62 Q C 2.088 178.049 176.000 -0.066 0.000 0.964 62 Q CA 1.111 56.863 55.803 -0.086 0.000 0.855 62 Q CB 0.134 28.821 28.738 -0.086 0.000 0.918 62 Q HN 0.215 nan 8.270 nan 0.000 0.444 63 V N -0.142 119.715 119.914 -0.095 0.000 2.427 63 V HA -0.081 4.040 4.120 0.001 0.000 0.248 63 V C 1.102 177.190 176.094 -0.010 0.000 1.051 63 V CA 1.541 63.789 62.300 -0.086 0.000 1.048 63 V CB -0.636 31.034 31.823 -0.256 0.000 0.666 63 V HN 0.635 nan 8.190 nan 0.000 0.456 64 G N -0.315 108.488 108.800 0.005 0.000 2.422 64 G HA2 -0.176 3.785 3.960 0.001 0.000 0.607 64 G HA3 -0.176 3.785 3.960 0.001 0.000 0.607 64 G C -0.548 174.384 174.900 0.053 0.000 1.270 64 G CA -0.194 44.923 45.100 0.028 0.000 0.992 64 G HN 0.468 nan 8.290 nan 0.000 0.499 65 N N -0.067 118.655 118.700 0.036 0.000 2.452 65 N HA 0.488 5.228 4.740 0.001 0.000 0.266 65 N C 0.300 175.819 175.510 0.015 0.000 1.209 65 N CA 0.563 53.624 53.050 0.018 0.000 0.929 65 N CB 0.067 38.556 38.487 0.004 0.000 1.063 65 N HN 0.535 nan 8.380 nan 0.000 0.472 66 M N 2.038 121.625 119.600 -0.022 0.000 2.294 66 M HA 0.314 4.795 4.480 0.001 0.000 0.335 66 M C -0.661 175.602 176.300 -0.062 0.000 1.079 66 M CA -0.550 54.742 55.300 -0.015 0.000 0.982 66 M CB 1.858 34.455 32.600 -0.006 0.000 1.651 66 M HN 0.429 nan 8.290 nan 0.000 0.437 67 S N 3.760 119.457 115.700 -0.005 0.000 2.548 67 S HA 0.760 5.231 4.470 0.001 0.000 0.276 67 S C -1.378 173.254 174.600 0.053 0.000 1.129 67 S CA -0.658 57.543 58.200 0.002 0.000 0.931 67 S CB 1.100 64.305 63.200 0.008 0.000 1.068 67 S HN 0.663 nan 8.310 nan 0.000 0.480 68 I N 4.092 124.703 120.570 0.069 0.000 2.436 68 I HA 0.396 4.566 4.170 0.001 0.000 0.289 68 I C -0.277 175.944 176.117 0.174 0.000 1.010 68 I CA -0.803 60.572 61.300 0.125 0.000 1.098 68 I CB 1.912 39.980 38.000 0.114 0.000 1.266 68 I HN 0.543 nan 8.210 nan 0.000 0.434 69 N N 6.524 125.327 118.700 0.172 0.000 2.422 69 N HA 0.342 5.083 4.740 0.001 0.000 0.266 69 N C -1.461 174.169 175.510 0.200 0.000 1.007 69 N CA -0.053 53.091 53.050 0.157 0.000 0.941 69 N CB 1.270 39.816 38.487 0.099 0.000 1.115 69 N HN 0.465 nan 8.380 nan 0.000 0.492 70 Y N -0.285 120.004 120.300 -0.017 0.000 2.655 70 Y HA 0.783 5.334 4.550 0.001 0.000 0.336 70 Y C -0.672 175.134 175.900 -0.157 0.000 1.154 70 Y CA -1.432 56.615 58.100 -0.089 0.000 1.055 70 Y CB 0.957 39.365 38.460 -0.086 0.000 1.295 70 Y HN 0.356 nan 8.280 nan 0.000 0.465 71 G N 0.335 108.876 108.800 -0.431 0.000 2.753 71 G HA2 0.770 4.731 3.960 0.001 0.000 0.295 71 G HA3 0.770 4.731 3.960 0.001 0.000 0.295 71 G C -2.105 172.136 174.900 -1.098 0.000 1.437 71 G CA -0.453 44.156 45.100 -0.818 0.000 1.094 71 G HN 1.318 nan 8.290 nan 0.000 0.540 72 A N 1.946 124.441 122.820 -0.542 0.000 2.459 72 A HA 0.694 5.015 4.320 0.001 0.000 0.296 72 A C -0.858 176.842 177.584 0.193 0.000 1.039 72 A CA -0.841 51.077 52.037 -0.200 0.000 0.698 72 A CB 1.849 20.847 19.000 -0.003 0.000 1.261 72 A HN 0.620 nan 8.150 nan 0.000 0.405 73 N N 1.766 120.657 118.700 0.318 0.000 2.439 73 N HA 0.337 5.078 4.740 0.001 0.000 0.243 73 N C -1.557 174.117 175.510 0.275 0.000 1.088 73 N CA -0.124 53.099 53.050 0.288 0.000 0.940 73 N CB -0.085 38.540 38.487 0.230 0.000 1.180 73 N HN 0.466 nan 8.380 nan 0.000 0.505 74 F N 2.932 122.942 119.950 0.101 0.000 2.402 74 F HA 0.387 4.914 4.527 0.001 0.000 0.355 74 F C -0.390 175.466 175.800 0.093 0.000 1.123 74 F CA -0.579 57.490 58.000 0.115 0.000 1.021 74 F CB 1.092 40.175 39.000 0.138 0.000 1.160 74 F HN 0.392 nan 8.300 nan 0.000 0.451 75 Q N 8.307 127.967 119.800 -0.234 0.000 3.122 75 Q HA 0.256 4.597 4.340 0.001 0.000 0.282 75 Q C -2.568 173.193 176.000 -0.399 0.000 0.947 75 Q CA -1.967 53.660 55.803 -0.294 0.000 0.812 75 Q CB 1.291 29.937 28.738 -0.154 0.000 1.333 75 Q HN 0.431 nan 8.270 nan 0.000 0.430 76 P HA 0.007 nan 4.420 nan 0.000 0.275 76 P C -0.289 176.886 177.300 -0.208 0.000 1.228 76 P CA -0.037 62.879 63.100 -0.306 0.000 0.786 76 P CB 1.101 32.651 31.700 -0.250 0.000 0.927 77 N N 0.518 119.112 118.700 -0.178 0.000 2.273 77 N HA 0.185 4.926 4.740 0.001 0.000 0.231 77 N C 0.524 176.017 175.510 -0.029 0.000 1.134 77 N CA 0.037 53.013 53.050 -0.124 0.000 0.856 77 N CB 0.472 38.842 38.487 -0.194 0.000 1.068 77 N HN 0.701 nan 8.380 nan 0.000 0.510 78 G N 0.092 108.920 108.800 0.045 0.000 2.452 78 G HA2 -0.024 3.937 3.960 0.001 0.000 0.224 78 G HA3 -0.024 3.937 3.960 0.001 0.000 0.224 78 G C -1.396 173.624 174.900 0.201 0.000 1.208 78 G CA -0.865 44.299 45.100 0.107 0.000 0.946 78 G HN 0.248 nan 8.290 nan 0.000 0.481 79 N N 0.872 119.704 118.700 0.220 0.000 2.431 79 N HA 0.507 5.248 4.740 0.001 0.000 0.265 79 N C -0.117 175.530 175.510 0.227 0.000 1.184 79 N CA 0.545 53.760 53.050 0.274 0.000 0.943 79 N CB 0.429 39.050 38.487 0.224 0.000 1.080 79 N HN 0.987 nan 8.380 nan 0.000 0.477 80 A N 3.356 126.322 122.820 0.244 0.000 2.608 80 A HA 0.537 4.857 4.320 0.001 0.000 0.292 80 A C -2.110 175.696 177.584 0.369 0.000 1.066 80 A CA -0.590 51.542 52.037 0.159 0.000 0.676 80 A CB 0.880 20.170 19.000 0.483 0.000 1.277 80 A HN 0.586 nan 8.150 nan 0.000 0.413 81 Y N -0.515 120.094 120.300 0.514 0.000 2.477 81 Y HA 0.670 5.221 4.550 0.001 0.000 0.347 81 Y C -0.486 175.494 175.900 0.133 0.000 0.981 81 Y CA -1.353 56.991 58.100 0.406 0.000 1.033 81 Y CB 1.956 40.608 38.460 0.321 0.000 1.245 81 Y HN 0.651 nan 8.280 nan 0.000 0.455 82 L N 5.131 126.334 121.223 -0.034 0.000 2.294 82 L HA 0.851 5.191 4.340 0.001 0.000 0.283 82 L C -0.566 176.263 176.870 -0.069 0.000 1.015 82 L CA -0.559 54.078 54.840 -0.338 0.000 0.831 82 L CB -0.042 41.471 42.059 -0.909 0.000 1.217 82 L HN 0.885 nan 8.230 nan 0.000 0.420 83 C N 1.899 121.199 119.300 0.001 0.000 3.332 83 C HA 0.792 5.253 4.460 0.001 0.000 0.329 83 C C -0.389 174.600 174.990 -0.001 0.000 1.434 83 C CA -1.091 57.958 59.018 0.052 0.000 1.314 83 C CB 1.167 29.052 27.740 0.242 0.000 1.664 83 C HN 0.517 nan 8.230 nan 0.000 0.457 84 V N 1.740 121.665 119.914 0.017 0.000 2.439 84 V HA 0.546 4.667 4.120 0.001 0.000 0.282 84 V C -0.574 175.595 176.094 0.126 0.000 1.039 84 V CA 0.079 62.411 62.300 0.054 0.000 0.913 84 V CB 0.952 32.785 31.823 0.018 0.000 0.983 84 V HN 0.910 nan 8.190 nan 0.000 0.460 85 Y N 3.597 123.825 120.300 -0.119 0.000 2.605 85 Y HA 0.907 5.458 4.550 0.001 0.000 0.343 85 Y C 0.119 175.628 175.900 -0.651 0.000 1.036 85 Y CA 0.118 57.934 58.100 -0.475 0.000 1.065 85 Y CB 2.334 40.513 38.460 -0.469 0.000 1.288 85 Y HN 0.820 nan 8.280 nan 0.000 0.481 86 G N 0.818 108.421 108.800 -1.995 0.000 2.325 86 G HA2 0.366 4.327 3.960 0.001 0.000 0.295 86 G HA3 0.366 4.327 3.960 0.001 0.000 0.295 86 G C -2.593 171.323 174.900 -1.639 0.000 1.274 86 G CA -0.908 43.361 45.100 -1.385 0.000 0.857 86 G HN 0.653 nan 8.290 nan 0.000 0.499 87 W N -0.514 120.431 121.300 -0.593 0.000 3.167 87 W HA 0.664 5.324 4.660 0.000 0.000 0.324 87 W C 0.145 176.660 176.519 -0.007 0.000 1.230 87 W CA -0.052 57.090 57.345 -0.339 0.000 1.184 87 W CB 2.102 31.317 29.460 -0.409 0.000 1.414 87 W HN 0.813 nan 8.180 nan 0.000 0.551 88 T N -1.272 113.391 114.554 0.182 0.000 2.926 88 T HA 0.857 5.208 4.350 0.001 0.000 0.289 88 T C -0.834 173.906 174.700 0.066 0.000 1.054 88 T CA -0.871 61.297 62.100 0.114 0.000 1.015 88 T CB 1.346 70.218 68.868 0.007 0.000 1.167 88 T HN 0.781 nan 8.240 nan 0.000 0.526 89 V N -1.650 118.287 119.914 0.038 0.000 2.823 89 V HA 0.627 4.748 4.120 0.001 0.000 0.312 89 V C -1.186 174.905 176.094 -0.006 0.000 1.072 89 V CA -1.172 61.123 62.300 -0.009 0.000 0.937 89 V CB 1.255 33.058 31.823 -0.032 0.000 1.013 89 V HN 1.037 nan 8.190 nan 0.000 0.430 90 D N 1.415 121.807 120.400 -0.012 0.000 3.205 90 D HA -0.105 4.536 4.640 0.001 0.000 0.227 90 D C -2.236 174.066 176.300 0.002 0.000 1.171 90 D CA 0.800 54.797 54.000 -0.004 0.000 0.929 90 D CB -0.849 39.948 40.800 -0.005 0.000 0.900 90 D HN 0.765 nan 8.370 nan 0.000 0.404 91 P HA 0.244 nan 4.420 nan 0.000 0.281 91 P C 0.017 177.316 177.300 -0.000 0.000 1.249 91 P CA -0.956 62.151 63.100 0.012 0.000 0.810 91 P CB 0.948 32.664 31.700 0.028 0.000 1.008 92 L N 3.456 124.687 121.223 0.014 0.000 2.385 92 L HA 0.257 4.598 4.340 0.001 0.000 0.281 92 L C -0.815 176.083 176.870 0.047 0.000 1.106 92 L CA 0.158 55.014 54.840 0.026 0.000 0.856 92 L CB -0.273 41.799 42.059 0.021 0.000 1.186 92 L HN 0.072 nan 8.230 nan 0.000 0.453 93 V N 4.761 124.656 119.914 -0.031 0.000 2.841 93 V HA 0.818 4.938 4.120 0.001 0.000 0.310 93 V C -0.095 175.671 176.094 -0.547 0.000 1.090 93 V CA -0.470 61.658 62.300 -0.287 0.000 0.930 93 V CB 1.725 33.221 31.823 -0.544 0.000 1.014 93 V HN 0.912 nan 8.190 nan 0.000 0.425 94 A N 4.142 126.410 122.820 -0.919 0.000 2.317 94 A HA 0.950 5.270 4.320 0.001 0.000 0.327 94 A C -1.134 175.824 177.584 -1.043 0.000 1.178 94 A CA -0.419 50.625 52.037 -1.654 0.000 0.817 94 A CB 0.946 18.798 19.000 -1.914 0.000 1.189 94 A HN 1.219 nan 8.150 nan 0.000 0.489 95 Y N -0.708 118.920 120.300 -1.120 0.000 2.581 95 Y HA 0.817 5.368 4.550 0.001 0.000 0.345 95 Y C -1.723 173.721 175.900 -0.761 0.000 1.036 95 Y CA -1.839 55.803 58.100 -0.764 0.000 1.042 95 Y CB 1.133 39.391 38.460 -0.337 0.000 1.289 95 Y HN 0.519 nan 8.280 nan 0.000 0.471 96 Y N 2.221 122.386 120.300 -0.224 0.000 2.433 96 Y HA 0.632 5.183 4.550 0.001 0.000 0.337 96 Y C -0.999 174.978 175.900 0.127 0.000 1.026 96 Y CA -1.176 56.825 58.100 -0.165 0.000 1.037 96 Y CB 2.326 40.329 38.460 -0.762 0.000 1.245 96 Y HN 0.619 nan 8.280 nan 0.000 0.443 97 I N 4.410 125.138 120.570 0.263 0.000 2.464 97 I HA 0.326 4.496 4.170 0.001 0.000 0.277 97 I C -1.097 175.127 176.117 0.178 0.000 1.040 97 I CA -0.675 60.687 61.300 0.102 0.000 1.153 97 I CB 0.989 38.835 38.000 -0.257 0.000 1.274 97 I HN 0.267 nan 8.210 nan 0.000 0.469 98 V N 5.434 125.540 119.914 0.321 0.000 2.383 98 V HA 0.186 4.307 4.120 0.001 0.000 0.275 98 V C 0.332 176.663 176.094 0.394 0.000 1.036 98 V CA -0.125 62.369 62.300 0.325 0.000 0.889 98 V CB 1.404 33.401 31.823 0.291 0.000 0.985 98 V HN 0.596 nan 8.190 nan 0.000 0.459 99 D N 1.773 122.351 120.400 0.297 0.000 2.355 99 D HA 0.164 4.805 4.640 0.001 0.000 0.206 99 D C 0.807 177.231 176.300 0.207 0.000 1.010 99 D CA 0.797 54.965 54.000 0.281 0.000 0.875 99 D CB 0.908 41.864 40.800 0.260 0.000 0.966 99 D HN 0.547 nan 8.370 nan 0.000 0.512 100 S N -1.342 114.467 115.700 0.181 0.000 2.625 100 S HA 0.657 5.128 4.470 0.001 0.000 0.271 100 S C -2.029 172.814 174.600 0.404 0.000 1.161 100 S CA -0.917 57.304 58.200 0.034 0.000 0.820 100 S CB 0.704 63.849 63.200 -0.091 0.000 1.137 100 S HN 0.176 nan 8.310 nan 0.000 0.470 101 W N 0.157 121.733 121.300 0.460 0.000 2.959 101 W HA 0.787 5.448 4.660 0.002 0.000 0.358 101 W C 0.142 176.997 176.519 0.561 0.000 1.228 101 W CA -0.425 57.276 57.345 0.594 0.000 1.183 101 W CB 0.024 29.737 29.460 0.421 0.000 1.467 101 W HN 0.815 nan 8.180 nan 0.000 0.578 102 G N 0.346 109.568 108.800 0.703 0.000 3.199 102 G HA2 0.035 3.995 3.960 0.001 0.000 0.184 102 G HA3 0.035 3.995 3.960 0.001 0.000 0.184 102 G C 0.678 175.839 174.900 0.435 0.000 1.974 102 G CA 0.356 45.683 45.100 0.378 0.000 0.885 102 G HN 0.758 nan 8.290 nan 0.000 0.575 103 N N -1.101 117.845 118.700 0.411 0.000 2.422 103 N HA 0.020 4.761 4.740 0.001 0.000 0.181 103 N C -0.168 175.657 175.510 0.525 0.000 1.080 103 N CA 0.110 53.390 53.050 0.384 0.000 0.893 103 N CB 0.553 39.188 38.487 0.247 0.000 0.973 103 N HN 0.412 nan 8.380 nan 0.000 0.456 104 W N 1.925 123.440 121.300 0.358 0.000 2.781 104 W HA 0.420 5.081 4.660 0.001 0.000 0.333 104 W C -0.791 175.727 176.519 -0.002 0.000 1.047 104 W CA -1.075 56.378 57.345 0.181 0.000 1.236 104 W CB 1.197 30.733 29.460 0.127 0.000 1.394 104 W HN -0.224 nan 8.180 nan 0.000 0.466 105 R N 7.813 127.818 120.500 -0.825 0.000 2.267 105 R HA 0.356 4.697 4.340 0.001 0.000 0.319 105 R C -2.139 173.125 176.300 -1.727 0.000 1.067 105 R CA -1.187 53.977 56.100 -1.561 0.000 0.936 105 R CB 0.823 30.272 30.300 -1.418 0.000 1.006 105 R HN 0.247 nan 8.270 nan 0.000 0.452 106 P HA 0.227 nan 4.420 nan 0.000 0.278 106 P C -2.594 173.800 177.300 -1.511 0.000 1.266 106 P CA -1.531 60.545 63.100 -1.706 0.000 0.807 106 P CB 1.625 32.550 31.700 -1.292 0.000 1.094 107 P HA 0.173 nan 4.420 nan 0.000 0.290 107 P C 0.600 177.392 177.300 -0.846 0.000 1.519 107 P CA 0.072 62.270 63.100 -1.503 0.000 1.189 107 P CB 0.122 30.488 31.700 -2.223 0.000 1.569 108 G N -0.266 108.039 108.800 -0.824 0.000 2.136 108 G HA2 -0.075 3.886 3.960 0.001 0.000 0.242 108 G HA3 -0.075 3.886 3.960 0.001 0.000 0.242 108 G C 0.282 175.004 174.900 -0.297 0.000 0.989 108 G CA -0.037 44.882 45.100 -0.302 0.000 0.682 108 G HN 0.733 nan 8.290 nan 0.000 0.522 109 A N -1.020 121.531 122.820 -0.447 0.000 2.468 109 A HA 0.945 5.266 4.320 0.001 0.000 0.277 109 A C 0.425 178.034 177.584 0.041 0.000 1.203 109 A CA 0.387 52.321 52.037 -0.172 0.000 0.932 109 A CB 0.809 19.705 19.000 -0.173 0.000 1.438 109 A HN 0.702 nan 8.150 nan 0.000 0.468 110 T N 2.540 117.155 114.554 0.101 0.000 2.845 110 T HA 0.513 4.864 4.350 0.001 0.000 0.288 110 T C -2.498 172.274 174.700 0.120 0.000 0.980 110 T CA -0.539 61.626 62.100 0.109 0.000 1.071 110 T CB 0.805 69.694 68.868 0.034 0.000 0.941 110 T HN 0.369 nan 8.240 nan 0.000 0.487 111 P HA 0.210 nan 4.420 nan 0.000 0.268 111 P C 0.379 177.546 177.300 -0.221 0.000 1.205 111 P CA -0.211 62.640 63.100 -0.414 0.000 0.771 111 P CB 0.709 32.194 31.700 -0.359 0.000 0.858 112 K N 0.867 121.132 120.400 -0.225 0.000 2.354 112 K HA 0.344 4.665 4.320 0.001 0.000 0.194 112 K C 0.906 177.449 176.600 -0.094 0.000 1.045 112 K CA 0.167 56.387 56.287 -0.112 0.000 1.026 112 K CB 0.509 32.957 32.500 -0.085 0.000 0.866 112 K HN 0.696 nan 8.250 nan 0.000 0.530 113 G N 0.401 109.128 108.800 -0.122 0.000 2.321 113 G HA2 0.200 4.161 3.960 0.001 0.000 0.296 113 G HA3 0.200 4.161 3.960 0.001 0.000 0.296 113 G C -1.373 173.491 174.900 -0.060 0.000 1.287 113 G CA -0.566 44.495 45.100 -0.065 0.000 0.846 113 G HN -0.012 nan 8.290 nan 0.000 0.508 114 T N -2.167 112.380 114.554 -0.012 0.000 2.896 114 T HA 0.773 5.124 4.350 0.001 0.000 0.297 114 T C -0.968 173.758 174.700 0.043 0.000 1.108 114 T CA -0.713 61.403 62.100 0.027 0.000 1.004 114 T CB 2.087 70.970 68.868 0.025 0.000 1.159 114 T HN 1.368 nan 8.240 nan 0.000 0.499 115 I N 1.304 121.928 120.570 0.091 0.000 2.534 115 I HA 0.474 4.645 4.170 0.001 0.000 0.288 115 I C -1.133 175.036 176.117 0.086 0.000 1.077 115 I CA -0.560 60.749 61.300 0.015 0.000 1.051 115 I CB 2.158 40.079 38.000 -0.131 0.000 1.234 115 I HN 0.806 nan 8.210 nan 0.000 0.425 116 T N 6.922 121.500 114.554 0.039 0.000 2.733 116 T HA 0.534 4.885 4.350 0.001 0.000 0.294 116 T C -0.651 174.068 174.700 0.032 0.000 0.956 116 T CA -0.258 61.889 62.100 0.078 0.000 0.987 116 T CB 1.099 69.991 68.868 0.041 0.000 0.920 116 T HN 0.435 nan 8.240 nan 0.000 0.470 117 V N 3.099 123.066 119.914 0.088 0.000 3.204 117 V HA 0.337 4.457 4.120 0.001 0.000 0.298 117 V C -1.266 174.907 176.094 0.132 0.000 1.328 117 V CA -0.845 61.464 62.300 0.014 0.000 1.035 117 V CB 2.194 33.905 31.823 -0.188 0.000 1.095 117 V HN 0.872 nan 8.190 nan 0.000 0.442 118 D N 3.628 124.078 120.400 0.084 0.000 2.701 118 D HA -0.182 4.458 4.640 0.001 0.000 0.235 118 D C 1.088 177.472 176.300 0.140 0.000 1.155 118 D CA 1.999 56.071 54.000 0.120 0.000 0.649 118 D CB -1.199 39.709 40.800 0.179 0.000 1.050 118 D HN 1.919 nan 8.370 nan 0.000 0.425 119 G N -1.692 107.168 108.800 0.101 0.000 2.184 119 G HA2 -0.152 3.809 3.960 0.001 0.000 0.264 119 G HA3 -0.152 3.809 3.960 0.001 0.000 0.264 119 G C 0.604 175.554 174.900 0.083 0.000 0.975 119 G CA 0.665 45.811 45.100 0.077 0.000 0.642 119 G HN 1.019 nan 8.290 nan 0.000 0.536 120 G N -2.094 106.784 108.800 0.130 0.000 3.022 120 G HA2 0.762 4.723 3.960 0.001 0.000 0.284 120 G HA3 0.762 4.723 3.960 0.001 0.000 0.284 120 G C -0.947 174.005 174.900 0.088 0.000 1.375 120 G CA 0.389 45.523 45.100 0.058 0.000 0.902 120 G HN 0.703 nan 8.290 nan 0.000 0.538 121 T N 0.147 114.695 114.554 -0.009 0.000 2.848 121 T HA 0.568 4.919 4.350 0.001 0.000 0.285 121 T C -1.674 173.025 174.700 -0.000 0.000 0.995 121 T CA -0.044 62.102 62.100 0.077 0.000 0.970 121 T CB 1.159 70.053 68.868 0.043 0.000 0.976 121 T HN 0.306 nan 8.240 nan 0.000 0.441 122 Y N 1.140 121.504 120.300 0.107 0.000 2.393 122 Y HA 0.364 4.915 4.550 0.001 0.000 0.341 122 Y C 0.505 176.456 175.900 0.085 0.000 0.988 122 Y CA -1.142 57.047 58.100 0.148 0.000 1.078 122 Y CB 1.226 39.840 38.460 0.257 0.000 1.203 122 Y HN 0.545 nan 8.280 nan 0.000 0.453 123 D N 3.790 124.299 120.400 0.180 0.000 2.304 123 D HA 0.356 4.997 4.640 0.001 0.000 0.250 123 D C -0.437 175.820 176.300 -0.071 0.000 1.107 123 D CA 0.145 54.115 54.000 -0.051 0.000 0.885 123 D CB 1.772 42.460 40.800 -0.187 0.000 1.192 123 D HN 0.412 nan 8.370 nan 0.000 0.436 124 I N 2.365 122.788 120.570 -0.245 0.000 2.404 124 I HA 0.285 4.455 4.170 0.001 0.000 0.293 124 I C -0.805 175.087 176.117 -0.375 0.000 0.992 124 I CA -0.667 60.593 61.300 -0.065 0.000 1.149 124 I CB 0.848 38.923 38.000 0.125 0.000 1.315 124 I HN 0.236 nan 8.210 nan 0.000 0.446 125 Y N 3.147 123.511 120.300 0.105 0.000 2.609 125 Y HA 0.527 5.078 4.550 0.001 0.000 0.342 125 Y C -0.369 175.582 175.900 0.086 0.000 1.058 125 Y CA -1.015 57.100 58.100 0.026 0.000 1.055 125 Y CB 1.708 40.106 38.460 -0.103 0.000 1.292 125 Y HN 0.427 nan 8.280 nan 0.000 0.476 126 E N 1.227 121.565 120.200 0.230 0.000 2.218 126 E HA 0.552 4.903 4.350 0.001 0.000 0.263 126 E C -1.299 175.426 176.600 0.208 0.000 0.879 126 E CA -0.575 55.961 56.400 0.228 0.000 0.762 126 E CB 1.421 31.172 29.700 0.084 0.000 1.166 126 E HN 0.774 nan 8.360 nan 0.000 0.415 127 T N 0.961 115.680 114.554 0.276 0.000 2.883 127 T HA 0.662 5.013 4.350 0.001 0.000 0.284 127 T C -0.929 173.824 174.700 0.090 0.000 1.041 127 T CA -0.924 61.256 62.100 0.133 0.000 1.007 127 T CB 1.400 70.314 68.868 0.075 0.000 1.220 127 T HN 0.291 nan 8.240 nan 0.000 0.552 128 L N 0.561 121.783 121.223 -0.001 0.000 2.381 128 L HA 0.658 4.999 4.340 0.001 0.000 0.274 128 L C -0.884 175.873 176.870 -0.189 0.000 0.988 128 L CA -0.676 54.109 54.840 -0.090 0.000 0.824 128 L CB 1.774 43.798 42.059 -0.057 0.000 1.263 128 L HN 0.631 nan 8.230 nan 0.000 0.410 129 R N 4.380 124.626 120.500 -0.424 0.000 2.338 129 R HA 0.661 5.002 4.340 0.001 0.000 0.317 129 R C -1.400 174.639 176.300 -0.435 0.000 0.968 129 R CA -0.761 55.016 56.100 -0.539 0.000 0.849 129 R CB 1.947 31.619 30.300 -1.045 0.000 1.128 129 R HN 0.479 nan 8.270 nan 0.000 0.448 130 V N 4.257 124.045 119.914 -0.210 0.000 2.378 130 V HA 0.170 4.291 4.120 0.001 0.000 0.288 130 V C 0.110 176.182 176.094 -0.037 0.000 1.016 130 V CA -1.045 61.193 62.300 -0.103 0.000 0.840 130 V CB 1.192 32.980 31.823 -0.059 0.000 0.994 130 V HN 0.790 nan 8.190 nan 0.000 0.431 131 N N 3.933 122.638 118.700 0.009 0.000 2.671 131 N HA -0.155 4.586 4.740 0.001 0.000 0.261 131 N C -0.178 175.380 175.510 0.081 0.000 1.053 131 N CA 0.815 53.897 53.050 0.054 0.000 0.732 131 N CB -0.349 38.160 38.487 0.038 0.000 0.887 131 N HN 0.745 nan 8.380 nan 0.000 0.546 132 Q N -0.834 119.051 119.800 0.141 0.000 2.496 132 Q HA 0.578 4.919 4.340 0.001 0.000 0.286 132 Q C -2.371 173.788 176.000 0.266 0.000 1.103 132 Q CA -1.638 54.282 55.803 0.195 0.000 0.813 132 Q CB 1.314 30.160 28.738 0.180 0.000 1.444 132 Q HN 0.036 nan 8.270 nan 0.000 0.443 133 P HA 0.078 nan 4.420 nan 0.000 0.269 133 P C -0.621 176.682 177.300 0.005 0.000 1.215 133 P CA 0.340 63.497 63.100 0.096 0.000 0.780 133 P CB 0.755 32.523 31.700 0.114 0.000 0.898 134 S N 0.829 116.373 115.700 -0.259 0.000 2.672 134 S HA 0.302 4.773 4.470 0.001 0.000 0.271 134 S C 0.883 174.954 174.600 -0.881 0.000 1.171 134 S CA -0.740 57.062 58.200 -0.663 0.000 0.817 134 S CB 0.028 62.813 63.200 -0.692 0.000 1.150 134 S HN 0.378 nan 8.310 nan 0.000 0.478 135 I N -1.726 117.974 120.570 -1.450 0.000 2.916 135 I HA 0.254 4.425 4.170 0.001 0.000 0.267 135 I C 0.750 176.407 176.117 -0.766 0.000 1.263 135 I CA 0.789 61.366 61.300 -1.206 0.000 1.471 135 I CB -0.364 36.513 38.000 -1.872 0.000 1.089 135 I HN 0.245 nan 8.210 nan 0.000 0.468 136 K N 2.095 122.109 120.400 -0.644 0.000 2.618 136 K HA 0.440 4.761 4.320 0.001 0.000 0.207 136 K C 0.543 176.998 176.600 -0.242 0.000 1.058 136 K CA 0.391 56.449 56.287 -0.382 0.000 1.086 136 K CB 0.417 32.717 32.500 -0.334 0.000 0.827 136 K HN 0.532 nan 8.250 nan 0.000 0.481 137 G N 1.424 110.092 108.800 -0.220 0.000 2.725 137 G HA2 -0.244 3.717 3.960 0.001 0.000 0.220 137 G HA3 -0.244 3.717 3.960 0.001 0.000 0.220 137 G C -0.389 174.475 174.900 -0.059 0.000 1.357 137 G CA -0.925 44.113 45.100 -0.103 0.000 0.866 137 G HN 0.097 nan 8.290 nan 0.000 0.548 138 I N 1.571 122.144 120.570 0.005 0.000 2.742 138 I HA 0.417 4.588 4.170 0.001 0.000 0.287 138 I C 1.173 177.331 176.117 0.068 0.000 1.186 138 I CA 1.462 62.795 61.300 0.055 0.000 1.417 138 I CB -0.543 37.490 38.000 0.055 0.000 1.377 138 I HN 1.707 nan 8.210 nan 0.000 0.556 139 A N 5.365 128.275 122.820 0.149 0.000 2.540 139 A HA 0.714 5.035 4.320 0.001 0.000 0.291 139 A C -0.608 177.136 177.584 0.265 0.000 1.083 139 A CA -0.574 51.565 52.037 0.170 0.000 0.650 139 A CB 1.238 20.315 19.000 0.128 0.000 1.292 139 A HN 0.485 nan 8.150 nan 0.000 0.435 140 T N 1.502 116.176 114.554 0.199 0.000 2.779 140 T HA 0.722 5.072 4.350 0.001 0.000 0.280 140 T C -1.017 173.792 174.700 0.182 0.000 0.987 140 T CA 0.126 62.276 62.100 0.084 0.000 0.966 140 T CB -0.074 68.810 68.868 0.027 0.000 0.933 140 T HN 1.089 nan 8.240 nan 0.000 0.442 141 F N 0.148 120.113 119.950 0.026 0.000 2.686 141 F HA 0.727 5.255 4.527 0.002 0.000 0.311 141 F C -0.947 174.840 175.800 -0.022 0.000 1.128 141 F CA -1.580 56.423 58.000 0.006 0.000 0.946 141 F CB 0.940 39.974 39.000 0.055 0.000 1.336 141 F HN -0.017 nan 8.300 nan 0.000 0.457 142 K N 1.359 121.798 120.400 0.065 0.000 2.118 142 K HA 0.456 4.776 4.320 0.001 0.000 0.267 142 K C -1.061 175.494 176.600 -0.074 0.000 0.991 142 K CA -0.480 55.796 56.287 -0.018 0.000 0.916 142 K CB 1.553 34.068 32.500 0.025 0.000 1.041 142 K HN 0.853 nan 8.250 nan 0.000 0.455 143 Q N 1.716 121.518 119.800 0.004 0.000 2.337 143 Q HA 0.381 4.721 4.340 0.001 0.000 0.266 143 Q C -1.029 174.988 176.000 0.028 0.000 1.023 143 Q CA -0.846 54.908 55.803 -0.082 0.000 0.829 143 Q CB 1.495 30.318 28.738 0.141 0.000 1.306 143 Q HN 0.289 nan 8.270 nan 0.000 0.449 144 Y N 0.499 120.539 120.300 -0.435 0.000 2.361 144 Y HA 0.462 5.012 4.550 0.001 0.000 0.332 144 Y C -0.797 174.631 175.900 -0.787 0.000 1.101 144 Y CA -1.715 55.994 58.100 -0.652 0.000 1.137 144 Y CB 0.891 38.628 38.460 -1.205 0.000 1.207 144 Y HN 0.573 nan 8.280 nan 0.000 0.463 145 W N 0.638 121.831 121.300 -0.178 0.000 2.781 145 W HA 0.637 5.297 4.660 0.001 0.000 0.333 145 W C -0.682 176.043 176.519 0.344 0.000 1.047 145 W CA -0.486 56.936 57.345 0.129 0.000 1.236 145 W CB 2.111 31.657 29.460 0.143 0.000 1.394 145 W HN 0.226 nan 8.180 nan 0.000 0.466 146 S N 2.072 118.203 115.700 0.719 0.000 2.552 146 S HA 0.701 5.172 4.470 0.001 0.000 0.314 146 S C -0.995 173.978 174.600 0.623 0.000 1.099 146 S CA -0.690 57.909 58.200 0.664 0.000 1.070 146 S CB 1.204 64.699 63.200 0.491 0.000 0.998 146 S HN 0.196 nan 8.310 nan 0.000 0.474 147 V N 3.949 124.220 119.914 0.596 0.000 2.483 147 V HA 0.457 4.578 4.120 0.001 0.000 0.297 147 V C 0.289 176.523 176.094 0.234 0.000 1.027 147 V CA -0.955 61.578 62.300 0.390 0.000 0.855 147 V CB 1.475 33.352 31.823 0.091 0.000 0.995 147 V HN 0.773 nan 8.190 nan 0.000 0.424 148 R N 2.596 123.131 120.500 0.059 0.000 2.623 148 R HA 0.202 4.543 4.340 0.001 0.000 0.271 148 R C 1.228 177.540 176.300 0.019 0.000 1.043 148 R CA 0.023 55.883 56.100 -0.401 0.000 1.083 148 R CB 0.572 30.621 30.300 -0.418 0.000 0.974 148 R HN 0.621 nan 8.270 nan 0.000 0.436 149 R N 0.428 120.910 120.500 -0.030 0.000 2.193 149 R HA -0.013 4.328 4.340 0.001 0.000 0.213 149 R C 0.127 176.561 176.300 0.224 0.000 1.055 149 R CA 1.016 57.170 56.100 0.090 0.000 0.995 149 R CB 0.212 30.534 30.300 0.037 0.000 0.893 149 R HN 0.622 nan 8.270 nan 0.000 0.459 150 S N -0.138 115.660 115.700 0.163 0.000 2.548 150 S HA 0.397 4.867 4.470 0.001 0.000 0.286 150 S C -0.785 173.821 174.600 0.009 0.000 1.098 150 S CA -1.188 57.087 58.200 0.124 0.000 0.930 150 S CB 2.550 65.777 63.200 0.044 0.000 1.070 150 S HN -0.084 nan 8.310 nan 0.000 0.480 151 K N 1.296 121.566 120.400 -0.216 0.000 2.414 151 K HA 0.297 4.618 4.320 0.001 0.000 0.272 151 K C 0.323 176.855 176.600 -0.114 0.000 0.993 151 K CA 0.087 56.156 56.287 -0.365 0.000 0.964 151 K CB 0.329 32.510 32.500 -0.532 0.000 0.925 151 K HN 0.815 nan 8.250 nan 0.000 0.487 152 R N -0.970 119.509 120.500 -0.034 0.000 2.710 152 R HA 0.312 4.653 4.340 0.001 0.000 0.270 152 R C -0.532 175.822 176.300 0.089 0.000 1.021 152 R CA -0.890 55.225 56.100 0.026 0.000 0.889 152 R CB 1.133 31.463 30.300 0.050 0.000 1.243 152 R HN 0.566 nan 8.270 nan 0.000 0.464 153 T N -2.249 112.350 114.554 0.075 0.000 3.337 153 T HA 0.309 4.660 4.350 0.001 0.000 0.299 153 T C -0.312 174.355 174.700 -0.056 0.000 0.998 153 T CA 0.197 62.376 62.100 0.131 0.000 0.948 153 T CB -0.277 68.681 68.868 0.150 0.000 1.170 153 T HN 0.790 nan 8.240 nan 0.000 0.508 154 S N -1.228 114.296 115.700 -0.295 0.000 2.587 154 S HA 0.899 5.370 4.470 0.001 0.000 0.269 154 S C -0.038 174.213 174.600 -0.583 0.000 1.154 154 S CA -0.217 57.530 58.200 -0.755 0.000 0.824 154 S CB 1.500 64.490 63.200 -0.351 0.000 1.118 154 S HN 1.541 nan 8.310 nan 0.000 0.462 155 G N 0.350 108.770 108.800 -0.632 0.000 2.250 155 G HA2 0.323 4.284 3.960 0.001 0.000 0.252 155 G HA3 0.323 4.284 3.960 0.001 0.000 0.252 155 G C -1.058 173.806 174.900 -0.059 0.000 1.325 155 G CA -0.170 44.798 45.100 -0.219 0.000 1.091 155 G HN 1.243 nan 8.290 nan 0.000 0.476 156 T N 0.792 115.396 114.554 0.083 0.000 2.807 156 T HA 0.649 5.000 4.350 0.001 0.000 0.279 156 T C -0.009 174.803 174.700 0.188 0.000 0.993 156 T CA -0.176 62.010 62.100 0.143 0.000 0.970 156 T CB 1.192 70.106 68.868 0.078 0.000 0.950 156 T HN 0.530 nan 8.240 nan 0.000 0.441 157 I N 2.675 123.359 120.570 0.189 0.000 2.328 157 I HA 0.219 4.390 4.170 0.001 0.000 0.287 157 I C 0.378 176.506 176.117 0.020 0.000 1.012 157 I CA -0.497 60.871 61.300 0.113 0.000 1.195 157 I CB 1.398 39.440 38.000 0.071 0.000 1.350 157 I HN 0.527 nan 8.210 nan 0.000 0.464 158 S N 5.477 121.169 115.700 -0.013 0.000 3.530 158 S HA 0.074 4.545 4.470 0.001 0.000 0.279 158 S C 1.518 176.003 174.600 -0.191 0.000 1.280 158 S CA -0.498 57.644 58.200 -0.097 0.000 0.946 158 S CB 0.331 63.460 63.200 -0.118 0.000 1.501 158 S HN 0.471 nan 8.310 nan 0.000 0.498 159 V N 2.857 122.610 119.914 -0.268 0.000 2.252 159 V HA -0.224 3.896 4.120 0.001 0.000 0.249 159 V C 2.369 177.907 176.094 -0.926 0.000 1.056 159 V CA 2.176 64.124 62.300 -0.586 0.000 1.022 159 V CB -0.948 30.533 31.823 -0.571 0.000 0.641 159 V HN 0.717 nan 8.190 nan 0.000 0.445 160 S N 0.362 115.661 115.700 -0.668 0.000 2.419 160 S HA -0.218 4.253 4.470 0.001 0.000 0.235 160 S C 1.781 176.127 174.600 -0.423 0.000 1.019 160 S CA 1.647 59.535 58.200 -0.521 0.000 0.982 160 S CB -0.547 62.546 63.200 -0.178 0.000 0.789 160 S HN 0.654 nan 8.310 nan 0.000 0.490 161 N N 0.854 119.309 118.700 -0.408 0.000 2.188 161 N HA -0.044 4.697 4.740 0.001 0.000 0.184 161 N C 1.468 176.626 175.510 -0.587 0.000 1.018 161 N CA 0.995 53.802 53.050 -0.405 0.000 0.858 161 N CB -0.370 37.881 38.487 -0.394 0.000 0.989 161 N HN 0.520 nan 8.380 nan 0.000 0.426 162 H N -0.698 117.946 119.070 -0.709 0.000 2.363 162 H HA -0.002 4.555 4.556 0.001 0.000 0.301 162 H C 1.376 175.958 175.328 -1.244 0.000 1.074 162 H CA 0.907 56.339 56.048 -1.027 0.000 1.354 162 H CB -0.132 28.889 29.762 -1.237 0.000 1.397 162 H HN 0.165 nan 8.280 nan 0.000 0.516 163 F N 1.400 120.764 119.950 -0.976 0.000 2.095 163 F HA -0.140 4.388 4.527 0.001 0.000 0.298 163 F C 2.648 178.173 175.800 -0.458 0.000 1.104 163 F CA 0.928 58.430 58.000 -0.830 0.000 1.232 163 F CB -0.820 37.523 39.000 -1.096 0.000 0.987 163 F HN 0.034 nan 8.300 nan 0.000 0.475 164 R N -0.028 120.373 120.500 -0.165 0.000 2.096 164 R HA -0.106 4.235 4.340 0.001 0.000 0.235 164 R C 2.402 178.661 176.300 -0.068 0.000 1.127 164 R CA 1.162 57.238 56.100 -0.040 0.000 0.968 164 R CB -0.780 29.494 30.300 -0.044 0.000 0.861 164 R HN 0.264 nan 8.270 nan 0.000 0.440 165 A N 1.030 123.742 122.820 -0.180 0.000 1.865 165 A HA -0.194 4.127 4.320 0.001 0.000 0.217 165 A C 1.689 179.304 177.584 0.051 0.000 1.191 165 A CA 1.322 53.288 52.037 -0.118 0.000 0.623 165 A CB -0.819 18.061 19.000 -0.201 0.000 0.826 165 A HN 0.381 nan 8.150 nan 0.000 0.444 166 W N 0.207 121.478 121.300 -0.048 0.000 2.335 166 W HA -0.108 4.553 4.660 0.002 0.000 0.311 166 W C 2.303 178.743 176.519 -0.131 0.000 1.213 166 W CA 1.015 58.289 57.345 -0.118 0.000 1.274 166 W CB -1.314 28.073 29.460 -0.121 0.000 1.148 166 W HN 0.537 nan 8.180 nan 0.000 0.498 167 E N -0.134 120.169 120.200 0.172 0.000 2.110 167 E HA -0.220 4.131 4.350 0.001 0.000 0.193 167 E C 1.773 178.405 176.600 0.053 0.000 0.988 167 E CA 1.212 57.673 56.400 0.101 0.000 0.804 167 E CB -0.664 29.115 29.700 0.132 0.000 0.745 167 E HN 0.428 nan 8.360 nan 0.000 0.458 168 N N 0.533 119.257 118.700 0.041 0.000 2.137 168 N HA -0.136 4.605 4.740 0.001 0.000 0.190 168 N C 1.444 176.960 175.510 0.010 0.000 1.017 168 N CA 0.734 53.794 53.050 0.017 0.000 0.859 168 N CB 0.050 38.539 38.487 0.004 0.000 1.002 168 N HN 0.070 nan 8.380 nan 0.000 0.428 169 L N -0.874 120.357 121.223 0.014 0.000 2.612 169 L HA 0.200 4.541 4.340 0.001 0.000 0.230 169 L C 1.215 178.067 176.870 -0.030 0.000 1.140 169 L CA 0.259 55.095 54.840 -0.008 0.000 0.896 169 L CB -0.083 41.973 42.059 -0.004 0.000 1.065 169 L HN 0.340 nan 8.230 nan 0.000 0.447 170 G N 0.162 108.948 108.800 -0.023 0.000 2.175 170 G HA2 -0.304 3.657 3.960 0.001 0.000 0.244 170 G HA3 -0.304 3.657 3.960 0.001 0.000 0.244 170 G C 0.243 175.108 174.900 -0.058 0.000 0.982 170 G CA -0.223 44.862 45.100 -0.026 0.000 0.641 170 G HN 0.297 nan 8.290 nan 0.000 0.527 171 M N 1.995 121.507 119.600 -0.147 0.000 2.319 171 M HA 0.308 4.789 4.480 0.001 0.000 0.343 171 M C 0.292 176.549 176.300 -0.072 0.000 1.364 171 M CA -0.113 54.969 55.300 -0.364 0.000 1.292 171 M CB 0.158 32.097 32.600 -1.101 0.000 1.432 171 M HN 0.279 nan 8.290 nan 0.000 0.448 172 N N 2.713 121.486 118.700 0.123 0.000 2.513 172 N HA 0.513 5.254 4.740 0.001 0.000 0.274 172 N C -0.768 174.904 175.510 0.271 0.000 1.189 172 N CA -0.139 53.012 53.050 0.167 0.000 0.975 172 N CB 1.061 39.608 38.487 0.100 0.000 1.157 172 N HN 0.535 nan 8.380 nan 0.000 0.465 173 M N 0.565 120.271 119.600 0.177 0.000 2.578 173 M HA 0.422 4.902 4.480 0.001 0.000 0.321 173 M C 0.713 177.029 176.300 0.027 0.000 1.182 173 M CA -0.651 54.707 55.300 0.097 0.000 0.965 173 M CB 2.030 34.653 32.600 0.038 0.000 1.694 173 M HN 0.672 nan 8.290 nan 0.000 0.461 174 G N 1.182 109.979 108.800 -0.007 0.000 2.849 174 G HA2 0.448 4.408 3.960 0.001 0.000 0.174 174 G HA3 0.448 4.408 3.960 0.001 0.000 0.174 174 G C -0.659 174.224 174.900 -0.029 0.000 1.370 174 G CA -0.564 44.529 45.100 -0.011 0.000 1.040 174 G HN 0.485 nan 8.290 nan 0.000 0.582 175 K N 0.877 121.267 120.400 -0.016 0.000 2.298 175 K HA 0.240 4.561 4.320 0.001 0.000 0.280 175 K C 0.182 176.785 176.600 0.005 0.000 1.032 175 K CA -0.401 55.874 56.287 -0.020 0.000 0.958 175 K CB 1.112 33.613 32.500 0.002 0.000 0.978 175 K HN 0.180 nan 8.250 nan 0.000 0.472 176 M N 2.777 122.350 119.600 -0.045 0.000 2.239 176 M HA -0.029 4.451 4.480 0.001 0.000 0.348 176 M C 1.038 177.449 176.300 0.185 0.000 1.239 176 M CA 0.404 55.695 55.300 -0.015 0.000 1.114 176 M CB -0.243 32.126 32.600 -0.384 0.000 1.641 176 M HN 0.661 nan 8.290 nan 0.000 0.453 177 Y N 1.322 121.721 120.300 0.166 0.000 2.581 177 Y HA 0.320 4.871 4.550 0.002 0.000 0.271 177 Y C 0.259 176.319 175.900 0.268 0.000 1.100 177 Y CA 0.345 58.547 58.100 0.169 0.000 1.281 177 Y CB 0.947 39.435 38.460 0.047 0.000 1.237 177 Y HN 0.739 nan 8.280 nan 0.000 0.514 178 E N 0.034 120.490 120.200 0.426 0.000 2.380 178 E HA 0.472 4.823 4.350 0.001 0.000 0.281 178 E C -2.273 174.568 176.600 0.402 0.000 0.999 178 E CA -0.754 55.826 56.400 0.300 0.000 0.800 178 E CB 2.251 32.081 29.700 0.217 0.000 1.228 178 E HN -0.105 nan 8.360 nan 0.000 0.436 179 V N 2.271 122.409 119.914 0.373 0.000 2.569 179 V HA 0.932 5.053 4.120 0.001 0.000 0.301 179 V C -1.619 174.603 176.094 0.214 0.000 1.044 179 V CA 0.286 62.807 62.300 0.370 0.000 0.874 179 V CB 1.168 33.278 31.823 0.477 0.000 1.002 179 V HN 0.812 nan 8.190 nan 0.000 0.424 180 A N 6.452 129.379 122.820 0.178 0.000 2.594 180 A HA 0.734 5.055 4.320 0.001 0.000 0.295 180 A C -1.524 176.163 177.584 0.171 0.000 1.071 180 A CA -0.636 51.508 52.037 0.180 0.000 0.685 180 A CB 1.837 20.939 19.000 0.169 0.000 1.285 180 A HN 0.989 nan 8.150 nan 0.000 0.405 181 L N 1.994 123.329 121.223 0.186 0.000 2.418 181 L HA 0.498 4.839 4.340 0.001 0.000 0.274 181 L C -0.515 176.504 176.870 0.248 0.000 1.135 181 L CA 1.090 56.018 54.840 0.146 0.000 0.870 181 L CB 0.155 42.297 42.059 0.139 0.000 1.154 181 L HN 0.785 nan 8.230 nan 0.000 0.462 182 T N 4.495 119.155 114.554 0.177 0.000 2.876 182 T HA 0.535 4.886 4.350 0.001 0.000 0.289 182 T C -0.555 174.266 174.700 0.201 0.000 1.014 182 T CA -0.418 61.794 62.100 0.185 0.000 0.986 182 T CB 2.281 71.187 68.868 0.063 0.000 1.021 182 T HN 0.331 nan 8.240 nan 0.000 0.458 183 V N 2.756 122.837 119.914 0.278 0.000 2.448 183 V HA 0.544 4.665 4.120 0.001 0.000 0.295 183 V C -0.145 176.021 176.094 0.120 0.000 1.025 183 V CA -0.643 61.811 62.300 0.257 0.000 0.859 183 V CB 1.608 33.653 31.823 0.370 0.000 0.988 183 V HN 0.886 nan 8.190 nan 0.000 0.431 184 E N 2.909 123.119 120.200 0.016 0.000 2.248 184 E HA 0.715 5.066 4.350 0.001 0.000 0.267 184 E C -0.364 176.028 176.600 -0.347 0.000 0.877 184 E CA -0.553 55.753 56.400 -0.157 0.000 0.759 184 E CB 2.157 31.849 29.700 -0.014 0.000 1.182 184 E HN 0.800 nan 8.360 nan 0.000 0.418 185 G N 2.325 110.795 108.800 -0.549 0.000 2.448 185 G HA2 0.459 4.420 3.960 0.001 0.000 0.324 185 G HA3 0.459 4.420 3.960 0.001 0.000 0.324 185 G C -2.006 172.828 174.900 -0.111 0.000 1.203 185 G CA -0.427 44.380 45.100 -0.487 0.000 0.954 185 G HN 0.429 nan 8.290 nan 0.000 0.480 186 Y N 0.699 120.940 120.300 -0.099 0.000 2.332 186 Y HA 0.340 4.890 4.550 0.001 0.000 0.325 186 Y C 0.431 176.343 175.900 0.020 0.000 1.054 186 Y CA -0.627 57.444 58.100 -0.049 0.000 1.119 186 Y CB 1.356 39.775 38.460 -0.068 0.000 1.168 186 Y HN 0.800 nan 8.280 nan 0.000 0.439 187 Q N 3.267 122.823 119.800 -0.406 0.000 2.443 187 Q HA -0.198 4.143 4.340 0.001 0.000 0.337 187 Q C -0.600 175.359 176.000 -0.068 0.000 1.401 187 Q CA 1.355 56.967 55.803 -0.318 0.000 0.943 187 Q CB -1.409 27.008 28.738 -0.535 0.000 1.177 187 Q HN 0.739 nan 8.270 nan 0.000 0.394 188 S N -2.619 113.139 115.700 0.097 0.000 2.661 188 S HA 0.781 5.251 4.470 0.001 0.000 0.268 188 S C -0.711 174.031 174.600 0.237 0.000 1.162 188 S CA -0.699 57.603 58.200 0.170 0.000 0.817 188 S CB 2.371 65.730 63.200 0.264 0.000 1.141 188 S HN 0.101 nan 8.310 nan 0.000 0.477 189 S N -1.048 114.652 115.700 -0.000 0.000 2.638 189 S HA 1.046 5.517 4.470 0.001 0.000 0.302 189 S C 0.153 174.193 174.600 -0.933 0.000 1.096 189 S CA -0.167 57.797 58.200 -0.392 0.000 0.953 189 S CB 1.360 64.410 63.200 -0.250 0.000 1.107 189 S HN 1.691 nan 8.310 nan 0.000 0.503 190 G N 0.519 108.326 108.800 -1.655 0.000 2.323 190 G HA2 0.526 4.486 3.960 0.001 0.000 0.291 190 G HA3 0.526 4.486 3.960 0.001 0.000 0.291 190 G C -1.412 172.610 174.900 -1.462 0.000 1.278 190 G CA 0.002 44.227 45.100 -1.458 0.000 0.860 190 G HN 1.337 nan 8.290 nan 0.000 0.504 191 S N -1.608 113.570 115.700 -0.870 0.000 2.570 191 S HA 0.989 5.460 4.470 0.001 0.000 0.270 191 S C -0.721 173.882 174.600 0.004 0.000 1.149 191 S CA 0.312 58.319 58.200 -0.321 0.000 0.837 191 S CB 1.654 64.727 63.200 -0.212 0.000 1.124 191 S HN 2.604 nan 8.310 nan 0.000 0.465 192 A N 1.404 124.314 122.820 0.150 0.000 2.540 192 A HA 0.707 5.028 4.320 0.001 0.000 0.297 192 A C -1.313 176.318 177.584 0.078 0.000 1.056 192 A CA -0.679 51.487 52.037 0.215 0.000 0.700 192 A CB 1.181 20.430 19.000 0.415 0.000 1.280 192 A HN 0.931 nan 8.150 nan 0.000 0.398 193 N N 2.483 121.224 118.700 0.068 0.000 2.518 193 N HA 0.401 5.142 4.740 0.001 0.000 0.254 193 N C -1.217 174.257 175.510 -0.060 0.000 0.979 193 N CA -0.310 52.743 53.050 0.006 0.000 0.930 193 N CB 1.288 39.821 38.487 0.078 0.000 1.152 193 N HN 0.314 nan 8.380 nan 0.000 0.505 194 V N 6.228 125.931 119.914 -0.352 0.000 2.352 194 V HA 0.009 4.130 4.120 0.001 0.000 0.253 194 V C 0.459 176.352 176.094 -0.335 0.000 1.083 194 V CA -0.164 61.841 62.300 -0.492 0.000 0.993 194 V CB -0.982 30.258 31.823 -0.971 0.000 1.111 194 V HN 0.660 nan 8.190 nan 0.000 0.490 195 Y N 2.367 122.597 120.300 -0.117 0.000 2.511 195 Y HA 0.431 4.982 4.550 0.001 0.000 0.279 195 Y C 0.986 176.862 175.900 -0.040 0.000 1.157 195 Y CA -0.067 57.993 58.100 -0.065 0.000 1.300 195 Y CB 0.224 38.674 38.460 -0.017 0.000 1.052 195 Y HN 0.481 nan 8.280 nan 0.000 0.529 196 S N 1.090 116.602 115.700 -0.314 0.000 2.548 196 S HA 0.581 5.052 4.470 0.001 0.000 0.276 196 S C -1.828 172.708 174.600 -0.107 0.000 1.129 196 S CA -0.729 57.396 58.200 -0.126 0.000 0.931 196 S CB 1.224 64.395 63.200 -0.049 0.000 1.068 196 S HN 0.432 nan 8.310 nan 0.000 0.480 197 N N 2.298 120.968 118.700 -0.049 0.000 2.976 197 N HA 0.278 5.019 4.740 0.001 0.000 0.249 197 N C -1.972 173.554 175.510 0.027 0.000 1.258 197 N CA -0.137 52.923 53.050 0.017 0.000 0.864 197 N CB 1.426 39.909 38.487 -0.008 0.000 1.551 197 N HN 0.446 nan 8.380 nan 0.000 0.607 198 T N 2.938 117.580 114.554 0.146 0.000 2.815 198 T HA 0.402 4.753 4.350 0.001 0.000 0.289 198 T C -0.758 174.096 174.700 0.256 0.000 1.000 198 T CA -0.421 61.823 62.100 0.240 0.000 0.958 198 T CB 0.997 69.972 68.868 0.177 0.000 0.944 198 T HN 0.403 nan 8.240 nan 0.000 0.442 199 L N 4.312 125.733 121.223 0.330 0.000 2.265 199 L HA 0.582 4.923 4.340 0.001 0.000 0.288 199 L C -0.138 176.811 176.870 0.130 0.000 1.058 199 L CA -0.150 54.810 54.840 0.201 0.000 0.809 199 L CB 0.355 42.515 42.059 0.168 0.000 1.179 199 L HN 0.500 nan 8.230 nan 0.000 0.429 200 R N 5.453 126.014 120.500 0.101 0.000 2.514 200 R HA 0.658 4.999 4.340 0.001 0.000 0.301 200 R C -1.070 175.271 176.300 0.068 0.000 0.962 200 R CA -0.525 55.620 56.100 0.076 0.000 0.882 200 R CB 1.596 31.936 30.300 0.065 0.000 1.143 200 R HN 0.642 nan 8.270 nan 0.000 0.452 201 I N 3.255 123.864 120.570 0.065 0.000 2.382 201 I HA 0.171 4.342 4.170 0.001 0.000 0.286 201 I C -0.278 175.871 176.117 0.053 0.000 1.002 201 I CA -0.685 60.659 61.300 0.074 0.000 1.135 201 I CB 1.615 39.681 38.000 0.110 0.000 1.288 201 I HN 0.688 nan 8.210 nan 0.000 0.448 202 N N 5.349 124.074 118.700 0.042 0.000 2.725 202 N HA -0.208 4.533 4.740 0.001 0.000 0.251 202 N C 0.982 176.509 175.510 0.028 0.000 1.031 202 N CA 1.163 54.230 53.050 0.030 0.000 0.720 202 N CB -0.768 37.736 38.487 0.028 0.000 0.930 202 N HN 1.203 nan 8.380 nan 0.000 0.543 203 G N -0.937 107.881 108.800 0.030 0.000 2.267 203 G HA2 -0.359 3.602 3.960 0.001 0.000 0.257 203 G HA3 -0.359 3.602 3.960 0.001 0.000 0.257 203 G C -0.013 174.910 174.900 0.037 0.000 0.998 203 G CA 0.604 45.722 45.100 0.031 0.000 0.620 203 G HN 0.621 nan 8.290 nan 0.000 0.529 204 N N 2.688 121.412 118.700 0.039 0.000 2.426 204 N HA 0.542 5.282 4.740 0.001 0.000 0.257 204 N C -2.652 172.887 175.510 0.049 0.000 1.002 204 N CA -1.439 51.636 53.050 0.041 0.000 0.942 204 N CB 1.921 40.428 38.487 0.033 0.000 1.112 204 N HN 0.164 nan 8.380 nan 0.000 0.499 205 P HA 0.060 nan 4.420 nan 0.000 0.272 205 P C -0.491 176.844 177.300 0.059 0.000 1.230 205 P CA -0.440 62.710 63.100 0.083 0.000 0.788 205 P CB 0.698 32.465 31.700 0.110 0.000 0.949 206 L N 1.063 122.309 121.223 0.038 0.000 2.499 206 L HA 0.050 4.391 4.340 0.001 0.000 0.273 206 L C 1.082 177.987 176.870 0.057 0.000 1.195 206 L CA 0.737 55.542 54.840 -0.058 0.000 0.882 206 L CB -0.603 41.214 42.059 -0.403 0.000 1.133 206 L HN 0.311 nan 8.230 nan 0.000 0.483 207 S N 1.539 117.254 115.700 0.025 0.000 2.549 207 S HA 0.199 4.669 4.470 0.001 0.000 0.286 207 S C 0.304 174.960 174.600 0.092 0.000 1.314 207 S CA -0.180 58.052 58.200 0.054 0.000 1.062 207 S CB 0.316 63.530 63.200 0.023 0.000 0.865 207 S HN 0.686 nan 8.310 nan 0.000 0.498 208 T N 2.739 117.359 114.554 0.109 0.000 2.924 208 T HA 0.788 5.139 4.350 0.001 0.000 0.291 208 T C -0.217 174.524 174.700 0.068 0.000 1.045 208 T CA -0.216 61.957 62.100 0.121 0.000 1.015 208 T CB 0.853 69.818 68.868 0.163 0.000 1.103 208 T HN 0.611 nan 8.240 nan 0.000 0.496 209 I N 0.000 120.598 120.570 0.047 0.000 2.984 209 I HA 0.000 4.171 4.170 0.001 0.000 0.288 209 I CA 0.000 61.313 61.300 0.022 0.000 1.566 209 I CB 0.000 38.021 38.000 0.035 0.000 1.214 209 I HN 0.000 nan 8.210 nan 0.000 0.494