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 1zyj_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGXXX XGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLXXX XXXXXXXXXX TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.377 176.300 0.128 0.000 0.893 5 R CA 0.000 56.184 56.100 0.139 0.000 0.921 5 R CB 0.000 30.387 30.300 0.145 0.000 0.687 6 P HA 0.203 nan 4.420 nan 0.000 0.286 6 P C -0.510 176.842 177.300 0.086 0.000 1.293 6 P CA -0.288 62.816 63.100 0.007 0.000 0.770 6 P CB 0.506 32.111 31.700 -0.159 0.000 1.206 7 T N 0.686 115.247 114.554 0.012 0.000 2.761 7 T HA 0.280 4.632 4.350 0.003 0.000 0.296 7 T C -0.305 174.437 174.700 0.071 0.000 0.934 7 T CA 0.235 62.389 62.100 0.090 0.000 1.091 7 T CB -0.468 68.436 68.868 0.061 0.000 0.896 7 T HN 0.149 nan 8.240 nan 0.000 0.515 8 F N 4.386 124.339 119.950 0.005 0.000 2.385 8 F HA 0.396 4.925 4.527 0.003 0.000 0.360 8 F C 0.127 175.958 175.800 0.052 0.000 1.122 8 F CA -1.258 56.720 58.000 -0.036 0.000 1.090 8 F CB 0.627 39.593 39.000 -0.055 0.000 1.150 8 F HN 0.564 nan 8.300 nan 0.000 0.472 9 Y N 1.789 122.178 120.300 0.149 0.000 2.419 9 Y HA 0.795 5.347 4.550 0.003 0.000 0.328 9 Y C -0.429 175.567 175.900 0.159 0.000 1.162 9 Y CA -1.653 56.521 58.100 0.123 0.000 1.174 9 Y CB 0.874 39.375 38.460 0.068 0.000 1.228 9 Y HN 0.434 nan 8.280 nan 0.000 0.473 10 R N 2.375 123.072 120.500 0.328 0.000 2.598 10 R HA 0.521 4.863 4.340 0.003 0.000 0.279 10 R C -0.942 175.558 176.300 0.334 0.000 0.984 10 R CA -0.954 55.299 56.100 0.254 0.000 0.999 10 R CB 1.772 32.187 30.300 0.193 0.000 1.114 10 R HN 0.893 nan 8.270 nan 0.000 0.493 11 Q N 0.215 120.192 119.800 0.294 0.000 2.630 11 Q HA 0.208 4.550 4.340 0.003 0.000 0.295 11 Q C -1.652 174.495 176.000 0.246 0.000 0.944 11 Q CA -0.647 55.318 55.803 0.269 0.000 0.766 11 Q CB 2.500 31.424 28.738 0.310 0.000 1.471 11 Q HN 0.437 nan 8.270 nan 0.000 0.416 12 E N 2.158 122.465 120.200 0.177 0.000 2.235 12 E HA 0.277 4.628 4.350 0.003 0.000 0.252 12 E C -1.491 175.171 176.600 0.104 0.000 0.886 12 E CA -0.464 56.038 56.400 0.170 0.000 0.767 12 E CB 1.106 30.881 29.700 0.124 0.000 1.205 12 E HN 0.386 nan 8.360 nan 0.000 0.421 13 L N 3.947 125.236 121.223 0.109 0.000 2.301 13 L HA 0.304 4.646 4.340 0.003 0.000 0.278 13 L C -0.312 176.601 176.870 0.072 0.000 1.022 13 L CA -0.298 54.527 54.840 -0.025 0.000 0.854 13 L CB -0.128 41.722 42.059 -0.349 0.000 1.226 13 L HN 0.619 nan 8.230 nan 0.000 0.429 14 N N 4.038 122.769 118.700 0.052 0.000 2.608 14 N HA -0.205 4.537 4.740 0.003 0.000 0.273 14 N C 0.280 175.845 175.510 0.091 0.000 1.133 14 N CA 0.391 53.478 53.050 0.061 0.000 0.726 14 N CB -0.251 38.266 38.487 0.050 0.000 0.890 14 N HN 0.448 nan 8.380 nan 0.000 0.548 15 K N -3.489 116.962 120.400 0.084 0.000 3.363 15 K HA -0.213 4.109 4.320 0.003 0.000 0.313 15 K C -0.429 176.237 176.600 0.109 0.000 1.259 15 K CA 1.805 58.141 56.287 0.081 0.000 0.942 15 K CB -2.025 30.509 32.500 0.057 0.000 1.229 15 K HN 0.630 nan 8.250 nan 0.000 0.440 16 T N 1.582 116.242 114.554 0.177 0.000 2.807 16 T HA 0.528 4.880 4.350 0.003 0.000 0.279 16 T C 0.400 175.306 174.700 0.342 0.000 0.993 16 T CA -0.799 61.441 62.100 0.233 0.000 0.970 16 T CB 1.781 70.857 68.868 0.347 0.000 0.950 16 T HN -0.061 nan 8.240 nan 0.000 0.441 17 I N 2.799 123.495 120.570 0.210 0.000 2.395 17 I HA 0.281 4.453 4.170 0.003 0.000 0.289 17 I C -0.778 175.497 176.117 0.264 0.000 1.023 17 I CA -0.751 60.695 61.300 0.244 0.000 1.350 17 I CB 0.676 38.758 38.000 0.136 0.000 1.409 17 I HN 0.691 nan 8.210 nan 0.000 0.507 18 W N 5.142 126.535 121.300 0.154 0.000 2.538 18 W HA 0.439 5.101 4.660 0.003 0.000 0.322 18 W C -0.163 176.432 176.519 0.126 0.000 1.028 18 W CA -0.520 56.957 57.345 0.220 0.000 1.228 18 W CB 1.081 30.656 29.460 0.192 0.000 1.356 18 W HN 0.374 nan 8.180 nan 0.000 0.452 19 E N 3.289 123.657 120.200 0.279 0.000 2.141 19 E HA 0.463 4.815 4.350 0.003 0.000 0.259 19 E C -0.611 176.011 176.600 0.036 0.000 0.883 19 E CA -0.763 55.718 56.400 0.134 0.000 0.744 19 E CB 1.653 31.453 29.700 0.167 0.000 1.150 19 E HN 0.293 nan 8.360 nan 0.000 0.420 20 V N 0.167 119.959 119.914 -0.204 0.000 3.102 20 V HA 0.667 4.789 4.120 0.003 0.000 0.312 20 V C -2.894 172.665 176.094 -0.892 0.000 1.135 20 V CA -3.129 58.878 62.300 -0.487 0.000 1.022 20 V CB 1.953 33.639 31.823 -0.228 0.000 1.056 20 V HN 0.306 nan 8.190 nan 0.000 0.436 21 P HA 0.186 nan 4.420 nan 0.000 0.270 21 P C 0.614 177.662 177.300 -0.420 0.000 1.223 21 P CA 0.123 62.596 63.100 -1.044 0.000 0.785 21 P CB 0.378 31.441 31.700 -1.061 0.000 0.923 22 E N 3.129 123.219 120.200 -0.184 0.000 2.265 22 E HA -0.237 4.115 4.350 0.003 0.000 0.196 22 E C 1.427 177.987 176.600 -0.067 0.000 0.996 22 E CA 0.669 57.111 56.400 0.070 0.000 0.832 22 E CB -0.484 29.236 29.700 0.033 0.000 0.756 22 E HN 0.419 nan 8.360 nan 0.000 0.491 23 R N 0.759 121.068 120.500 -0.318 0.000 2.193 23 R HA -0.127 4.215 4.340 0.003 0.000 0.229 23 R C 0.106 176.138 176.300 -0.446 0.000 1.110 23 R CA 0.871 56.710 56.100 -0.435 0.000 0.988 23 R CB -0.690 29.218 30.300 -0.653 0.000 0.871 23 R HN 0.230 nan 8.270 nan 0.000 0.458 24 Y N 2.220 122.501 120.300 -0.032 0.000 2.518 24 Y HA 0.262 4.814 4.550 0.003 0.000 0.344 24 Y C 0.288 176.296 175.900 0.180 0.000 0.982 24 Y CA -1.030 57.089 58.100 0.032 0.000 1.234 24 Y CB 0.871 39.322 38.460 -0.015 0.000 1.114 24 Y HN -0.001 nan 8.280 nan 0.000 0.515 25 Q N 1.913 121.899 119.800 0.311 0.000 2.297 25 Q HA 0.299 4.641 4.340 0.003 0.000 0.269 25 Q C -0.117 176.036 176.000 0.255 0.000 1.051 25 Q CA -0.881 55.090 55.803 0.279 0.000 0.869 25 Q CB 1.520 30.388 28.738 0.217 0.000 1.346 25 Q HN 0.704 nan 8.270 nan 0.000 0.457 26 N N 0.445 119.242 118.700 0.162 0.000 2.727 26 N HA -0.177 4.564 4.740 0.003 0.000 0.251 26 N C -0.734 174.828 175.510 0.086 0.000 1.040 26 N CA 0.414 53.525 53.050 0.102 0.000 0.712 26 N CB -1.330 37.210 38.487 0.088 0.000 0.912 26 N HN 0.472 nan 8.380 nan 0.000 0.545 27 L N 0.232 121.499 121.223 0.074 0.000 2.455 27 L HA 0.177 4.518 4.340 0.003 0.000 0.272 27 L C 0.982 177.796 176.870 -0.094 0.000 1.174 27 L CA 0.561 55.382 54.840 -0.031 0.000 0.869 27 L CB 0.871 42.866 42.059 -0.108 0.000 1.130 27 L HN 0.221 nan 8.230 nan 0.000 0.474 28 S N 4.891 120.521 115.700 -0.116 0.000 2.736 28 S HA 0.498 4.970 4.470 0.003 0.000 0.285 28 S C -2.566 171.954 174.600 -0.134 0.000 1.163 28 S CA -1.306 56.831 58.200 -0.105 0.000 1.025 28 S CB 1.858 65.032 63.200 -0.043 0.000 1.030 28 S HN 0.250 nan 8.310 nan 0.000 0.486 29 P HA 0.069 nan 4.420 nan 0.000 0.265 29 P C 0.623 177.888 177.300 -0.058 0.000 1.193 29 P CA -0.154 62.871 63.100 -0.125 0.000 0.765 29 P CB 0.729 32.371 31.700 -0.097 0.000 0.823 30 V N 0.508 120.403 119.914 -0.033 0.000 3.431 30 V HA 0.651 4.772 4.120 0.003 0.000 0.255 30 V C 0.546 176.641 176.094 0.001 0.000 1.403 30 V CA 0.803 63.097 62.300 -0.010 0.000 1.101 30 V CB 0.036 31.858 31.823 -0.002 0.000 0.891 30 V HN 0.678 nan 8.190 nan 0.000 0.446 37 S N -1.240 114.451 115.700 -0.016 0.000 2.578 37 S HA 0.750 5.222 4.470 0.003 0.000 0.283 37 S C -0.059 174.697 174.600 0.260 0.000 1.195 37 S CA -0.568 57.722 58.200 0.151 0.000 1.050 37 S CB 1.721 65.116 63.200 0.324 0.000 1.012 37 S HN 0.752 nan 8.310 nan 0.000 0.511 38 V N 1.307 121.355 119.914 0.225 0.000 2.680 38 V HA 0.537 4.659 4.120 0.003 0.000 0.309 38 V C -0.457 175.698 176.094 0.101 0.000 1.052 38 V CA -0.650 61.772 62.300 0.203 0.000 0.908 38 V CB 1.600 33.472 31.823 0.081 0.000 1.001 38 V HN 1.000 nan 8.190 nan 0.000 0.431 39 C N 2.956 122.285 119.300 0.049 0.000 2.626 39 C HA 0.847 5.309 4.460 0.003 0.000 0.310 39 C C 0.648 175.611 174.990 -0.044 0.000 1.191 39 C CA -0.710 58.221 59.018 -0.146 0.000 1.517 39 C CB 1.335 28.766 27.740 -0.515 0.000 2.102 39 C HN 1.064 nan 8.230 nan 0.000 0.479 40 A N 2.250 125.047 122.820 -0.038 0.000 2.322 40 A HA 0.885 5.207 4.320 0.003 0.000 0.269 40 A C -0.038 177.566 177.584 0.033 0.000 1.094 40 A CA 0.243 52.288 52.037 0.014 0.000 0.807 40 A CB 0.458 19.472 19.000 0.023 0.000 1.047 40 A HN 1.716 nan 8.150 nan 0.000 0.487 41 A N 0.174 123.045 122.820 0.086 0.000 2.610 41 A HA 0.616 4.937 4.320 0.003 0.000 0.291 41 A C -1.419 176.301 177.584 0.227 0.000 1.086 41 A CA -0.471 51.658 52.037 0.152 0.000 0.677 41 A CB 0.689 19.777 19.000 0.148 0.000 1.278 41 A HN 1.468 nan 8.150 nan 0.000 0.414 42 F N 1.642 121.670 119.950 0.130 0.000 2.385 42 F HA 0.491 5.020 4.527 0.003 0.000 0.360 42 F C -0.126 175.764 175.800 0.150 0.000 1.122 42 F CA -0.686 57.383 58.000 0.114 0.000 1.090 42 F CB 1.127 40.167 39.000 0.067 0.000 1.150 42 F HN 0.528 nan 8.300 nan 0.000 0.472 43 D N 4.398 124.502 120.400 -0.494 0.000 2.402 43 D HA 0.035 4.677 4.640 0.003 0.000 0.235 43 D C 1.322 177.208 176.300 -0.690 0.000 1.226 43 D CA 0.127 53.904 54.000 -0.371 0.000 0.918 43 D CB 0.838 41.557 40.800 -0.136 0.000 1.043 43 D HN 0.691 nan 8.370 nan 0.000 0.506 44 T N 0.731 115.010 114.554 -0.459 0.000 3.139 44 T HA -0.127 4.224 4.350 0.003 0.000 0.267 44 T C 1.381 175.973 174.700 -0.180 0.000 1.164 44 T CA 0.533 62.502 62.100 -0.218 0.000 1.075 44 T CB 0.134 69.005 68.868 0.005 0.000 0.904 44 T HN 0.142 nan 8.240 nan 0.000 0.540 45 K N 1.275 121.531 120.400 -0.239 0.000 2.334 45 K HA 0.050 4.372 4.320 0.003 0.000 0.195 45 K C 1.919 178.448 176.600 -0.119 0.000 1.045 45 K CA 1.358 57.549 56.287 -0.160 0.000 1.004 45 K CB 0.132 32.525 32.500 -0.178 0.000 0.837 45 K HN 0.630 nan 8.250 nan 0.000 0.510 46 T N -5.053 109.404 114.554 -0.160 0.000 2.969 46 T HA 0.196 4.548 4.350 0.003 0.000 0.258 46 T C 1.135 175.774 174.700 -0.102 0.000 0.962 46 T CA 0.659 62.702 62.100 -0.096 0.000 0.903 46 T CB 0.541 69.374 68.868 -0.058 0.000 1.177 46 T HN 0.150 nan 8.240 nan 0.000 0.511 47 G N 1.725 110.370 108.800 -0.259 0.000 2.153 47 G HA2 -0.193 3.769 3.960 0.003 0.000 0.252 47 G HA3 -0.193 3.769 3.960 0.003 0.000 0.252 47 G C -0.160 174.694 174.900 -0.077 0.000 0.994 47 G CA 0.501 45.501 45.100 -0.165 0.000 0.698 47 G HN 0.672 nan 8.290 nan 0.000 0.521 48 L N -0.434 120.667 121.223 -0.203 0.000 2.322 48 L HA 0.675 5.017 4.340 0.003 0.000 0.269 48 L C 0.775 177.639 176.870 -0.010 0.000 1.012 48 L CA -1.417 53.418 54.840 -0.009 0.000 0.815 48 L CB 1.202 43.295 42.059 0.057 0.000 1.295 48 L HN -0.078 nan 8.230 nan 0.000 0.438 49 R N 1.585 122.155 120.500 0.117 0.000 2.389 49 R HA 0.444 4.786 4.340 0.003 0.000 0.295 49 R C -0.592 175.774 176.300 0.109 0.000 1.075 49 R CA -0.213 55.971 56.100 0.139 0.000 1.005 49 R CB 1.233 31.620 30.300 0.146 0.000 0.987 49 R HN 0.513 nan 8.270 nan 0.000 0.452 50 V N -1.244 118.724 119.914 0.090 0.000 3.074 50 V HA 0.897 5.019 4.120 0.003 0.000 0.314 50 V C -0.476 175.640 176.094 0.036 0.000 1.117 50 V CA -1.330 61.005 62.300 0.058 0.000 1.014 50 V CB 2.144 33.984 31.823 0.028 0.000 1.057 50 V HN 0.732 nan 8.190 nan 0.000 0.438 51 A N 1.740 124.568 122.820 0.013 0.000 2.287 51 A HA 0.811 5.133 4.320 0.003 0.000 0.317 51 A C -0.594 176.984 177.584 -0.010 0.000 1.220 51 A CA -0.603 51.443 52.037 0.015 0.000 0.835 51 A CB 1.072 20.087 19.000 0.025 0.000 1.180 51 A HN 1.313 nan 8.150 nan 0.000 0.500 52 V N 3.047 122.981 119.914 0.034 0.000 2.347 52 V HA 0.403 4.524 4.120 0.003 0.000 0.280 52 V C 0.171 176.394 176.094 0.216 0.000 1.021 52 V CA -0.549 61.803 62.300 0.087 0.000 0.847 52 V CB 1.189 33.122 31.823 0.183 0.000 0.990 52 V HN 0.882 nan 8.190 nan 0.000 0.444 53 K N 4.478 124.920 120.400 0.071 0.000 2.307 53 K HA 0.466 4.788 4.320 0.003 0.000 0.263 53 K C -0.464 176.014 176.600 -0.204 0.000 0.973 53 K CA -0.681 55.612 56.287 0.011 0.000 0.846 53 K CB 1.185 33.648 32.500 -0.061 0.000 1.100 53 K HN 0.657 nan 8.250 nan 0.000 0.438 54 K N 6.544 126.698 120.400 -0.410 0.000 2.263 54 K HA 0.248 4.569 4.320 0.003 0.000 0.272 54 K C -0.544 175.688 176.600 -0.613 0.000 1.033 54 K CA -0.577 55.149 56.287 -0.934 0.000 0.884 54 K CB 0.638 32.157 32.500 -1.635 0.000 1.107 54 K HN 0.613 nan 8.250 nan 0.000 0.460 55 L N 3.237 124.124 121.223 -0.559 0.000 2.456 55 L HA 0.018 4.360 4.340 0.003 0.000 0.272 55 L C 1.434 178.068 176.870 -0.394 0.000 1.189 55 L CA -0.269 54.330 54.840 -0.402 0.000 0.846 55 L CB 1.170 43.000 42.059 -0.381 0.000 1.111 55 L HN 0.837 nan 8.230 nan 0.000 0.475 56 S N 1.946 117.482 115.700 -0.273 0.000 2.459 56 S HA 0.010 4.482 4.470 0.003 0.000 0.204 56 S C 0.724 175.190 174.600 -0.223 0.000 1.102 56 S CA 0.748 58.819 58.200 -0.215 0.000 1.258 56 S CB -0.012 63.118 63.200 -0.116 0.000 1.033 56 S HN 0.515 nan 8.310 nan 0.000 0.398 57 R N 1.954 122.367 120.500 -0.145 0.000 2.666 57 R HA 0.309 4.651 4.340 0.003 0.000 0.275 57 R C -2.345 173.838 176.300 -0.195 0.000 1.266 57 R CA -2.163 53.833 56.100 -0.174 0.000 1.401 57 R CB -0.070 30.124 30.300 -0.177 0.000 1.145 57 R HN 0.304 nan 8.270 nan 0.000 0.581 58 P HA -0.129 nan 4.420 nan 0.000 0.216 58 P C 0.101 176.836 177.300 -0.942 0.000 1.154 58 P CA 1.424 64.022 63.100 -0.836 0.000 0.865 58 P CB 0.139 31.036 31.700 -1.338 0.000 0.789 59 F N -1.945 117.963 119.950 -0.069 0.000 2.850 59 F HA 0.331 4.860 4.527 0.003 0.000 0.329 59 F C 1.842 177.609 175.800 -0.054 0.000 1.182 59 F CA -0.652 57.326 58.000 -0.037 0.000 1.270 59 F CB -0.779 38.184 39.000 -0.061 0.000 0.979 59 F HN -0.126 nan 8.300 nan 0.000 0.506 60 Q N 1.113 120.880 119.800 -0.056 0.000 2.119 60 Q HA -0.053 4.288 4.340 0.003 0.000 0.201 60 Q C 0.589 176.536 176.000 -0.088 0.000 0.972 60 Q CA 1.359 57.081 55.803 -0.135 0.000 0.847 60 Q CB 0.390 28.922 28.738 -0.343 0.000 0.903 60 Q HN 0.462 nan 8.270 nan 0.000 0.433 61 S N -2.399 113.276 115.700 -0.043 0.000 2.685 61 S HA 0.348 4.820 4.470 0.003 0.000 0.282 61 S C 0.782 175.451 174.600 0.115 0.000 1.159 61 S CA -0.871 57.345 58.200 0.026 0.000 0.833 61 S CB 0.308 63.503 63.200 -0.008 0.000 1.151 61 S HN 0.223 nan 8.310 nan 0.000 0.485 62 I N 0.809 121.452 120.570 0.121 0.000 2.179 62 I HA -0.157 4.015 4.170 0.003 0.000 0.242 62 I C 1.811 177.962 176.117 0.057 0.000 1.088 62 I CA 1.186 62.585 61.300 0.165 0.000 1.357 62 I CB -0.362 37.748 38.000 0.184 0.000 1.051 62 I HN 0.599 nan 8.210 nan 0.000 0.409 63 I N 0.233 120.836 120.570 0.054 0.000 2.286 63 I HA -0.294 3.878 4.170 0.003 0.000 0.248 63 I C 2.493 178.595 176.117 -0.025 0.000 1.115 63 I CA 1.906 63.206 61.300 -0.000 0.000 1.392 63 I CB -1.760 36.266 38.000 0.043 0.000 1.065 63 I HN 0.283 nan 8.210 nan 0.000 0.418 64 H N 0.809 119.829 119.070 -0.082 0.000 2.389 64 H HA 0.055 4.613 4.556 0.003 0.000 0.299 64 H C 2.273 177.529 175.328 -0.120 0.000 1.081 64 H CA 1.607 57.589 56.048 -0.110 0.000 1.345 64 H CB -0.050 29.648 29.762 -0.107 0.000 1.393 64 H HN 0.305 nan 8.280 nan 0.000 0.520 65 A N 0.548 123.423 122.820 0.091 0.000 1.930 65 A HA -0.172 4.150 4.320 0.003 0.000 0.217 65 A C 2.180 179.715 177.584 -0.082 0.000 1.175 65 A CA 1.674 53.824 52.037 0.189 0.000 0.627 65 A CB -0.352 18.889 19.000 0.403 0.000 0.815 65 A HN 0.361 nan 8.150 nan 0.000 0.443 66 K N -0.520 119.574 120.400 -0.510 0.000 2.097 66 K HA -0.114 4.208 4.320 0.003 0.000 0.205 66 K C 2.314 178.707 176.600 -0.346 0.000 1.050 66 K CA 1.264 56.990 56.287 -0.936 0.000 0.938 66 K CB -0.160 31.695 32.500 -1.074 0.000 0.718 66 K HN 0.430 nan 8.250 nan 0.000 0.442 67 R N -0.038 120.325 120.500 -0.227 0.000 2.092 67 R HA -0.093 4.249 4.340 0.003 0.000 0.231 67 R C 1.796 178.021 176.300 -0.124 0.000 1.119 67 R CA 1.890 57.895 56.100 -0.159 0.000 0.970 67 R CB -0.211 29.956 30.300 -0.223 0.000 0.864 67 R HN 0.159 nan 8.270 nan 0.000 0.440 68 T N -0.080 114.407 114.554 -0.111 0.000 2.708 68 T HA -0.205 4.147 4.350 0.003 0.000 0.266 68 T C 1.353 176.075 174.700 0.036 0.000 1.037 68 T CA 1.605 63.659 62.100 -0.076 0.000 1.146 68 T CB -0.456 68.346 68.868 -0.109 0.000 0.865 68 T HN 0.407 nan 8.240 nan 0.000 0.435 69 Y N 2.042 122.320 120.300 -0.037 0.000 2.181 69 Y HA -0.163 4.389 4.550 0.003 0.000 0.288 69 Y C 2.745 178.537 175.900 -0.180 0.000 1.146 69 Y CA 1.678 59.745 58.100 -0.054 0.000 1.164 69 Y CB -0.123 38.324 38.460 -0.022 0.000 0.982 69 Y HN -0.018 nan 8.280 nan 0.000 0.515 70 R N 0.617 121.043 120.500 -0.124 0.000 2.094 70 R HA -0.268 4.074 4.340 0.003 0.000 0.239 70 R C 2.368 178.648 176.300 -0.033 0.000 1.137 70 R CA 2.231 58.327 56.100 -0.007 0.000 0.943 70 R CB -0.552 29.863 30.300 0.191 0.000 0.850 70 R HN 0.562 nan 8.270 nan 0.000 0.433 71 E N 0.332 120.488 120.200 -0.073 0.000 2.077 71 E HA -0.210 4.142 4.350 0.003 0.000 0.193 71 E C 2.161 178.708 176.600 -0.089 0.000 0.989 71 E CA 1.151 57.491 56.400 -0.100 0.000 0.800 71 E CB -0.110 29.506 29.700 -0.141 0.000 0.746 71 E HN 0.431 nan 8.360 nan 0.000 0.452 72 L N 0.508 121.670 121.223 -0.102 0.000 2.017 72 L HA -0.198 4.144 4.340 0.003 0.000 0.208 72 L C 2.703 179.533 176.870 -0.067 0.000 1.073 72 L CA 1.166 55.958 54.840 -0.079 0.000 0.745 72 L CB -0.255 41.774 42.059 -0.050 0.000 0.894 72 L HN 0.183 nan 8.230 nan 0.000 0.432 73 R N -0.124 120.267 120.500 -0.182 0.000 2.083 73 R HA -0.160 4.181 4.340 0.003 0.000 0.237 73 R C 2.180 178.582 176.300 0.170 0.000 1.137 73 R CA 1.267 57.322 56.100 -0.075 0.000 0.951 73 R CB -0.962 29.164 30.300 -0.289 0.000 0.851 73 R HN 0.395 nan 8.270 nan 0.000 0.434 74 L N 0.527 121.838 121.223 0.148 0.000 1.970 74 L HA -0.191 4.151 4.340 0.003 0.000 0.212 74 L C 2.552 179.529 176.870 0.178 0.000 1.071 74 L CA 1.309 56.226 54.840 0.128 0.000 0.751 74 L CB -0.559 41.578 42.059 0.131 0.000 0.889 74 L HN 0.135 nan 8.230 nan 0.000 0.432 75 L N -0.472 120.829 121.223 0.130 0.000 2.127 75 L HA -0.248 4.094 4.340 0.003 0.000 0.211 75 L C 2.538 179.510 176.870 0.171 0.000 1.089 75 L CA 1.373 56.303 54.840 0.150 0.000 0.757 75 L CB -0.495 41.590 42.059 0.044 0.000 0.899 75 L HN 0.260 nan 8.230 nan 0.000 0.434 76 K N -1.255 119.251 120.400 0.176 0.000 2.288 76 K HA -0.181 4.141 4.320 0.003 0.000 0.201 76 K C 1.933 178.660 176.600 0.211 0.000 1.048 76 K CA 0.912 57.340 56.287 0.234 0.000 0.956 76 K CB -0.065 32.581 32.500 0.243 0.000 0.746 76 K HN 0.291 nan 8.250 nan 0.000 0.461 77 H N -0.121 119.014 119.070 0.110 0.000 2.465 77 H HA 0.145 4.703 4.556 0.003 0.000 0.289 77 H C 0.193 175.579 175.328 0.098 0.000 1.022 77 H CA 0.366 56.457 56.048 0.073 0.000 1.340 77 H CB 0.374 30.091 29.762 -0.075 0.000 1.437 77 H HN -0.106 nan 8.280 nan 0.000 0.539 78 M N 1.970 121.644 119.600 0.125 0.000 2.364 78 M HA 0.090 4.572 4.480 0.003 0.000 0.342 78 M C -0.642 175.686 176.300 0.047 0.000 1.601 78 M CA 0.886 56.266 55.300 0.133 0.000 1.156 78 M CB 0.144 32.811 32.600 0.112 0.000 1.912 78 M HN 0.195 nan 8.290 nan 0.000 0.460 79 K N 3.142 123.539 120.400 -0.005 0.000 2.752 79 K HA 0.392 4.713 4.320 0.003 0.000 0.199 79 K C -1.186 175.230 176.600 -0.308 0.000 1.069 79 K CA -0.356 55.878 56.287 -0.088 0.000 1.033 79 K CB 1.143 33.627 32.500 -0.026 0.000 1.229 79 K HN 0.646 nan 8.250 nan 0.000 0.572 80 H N -0.421 118.342 119.070 -0.513 0.000 3.038 80 H HA 0.134 4.692 4.556 0.003 0.000 0.362 80 H C 0.264 175.395 175.328 -0.328 0.000 1.167 80 H CA -0.472 55.202 56.048 -0.623 0.000 1.197 80 H CB 1.565 30.580 29.762 -1.246 0.000 1.840 80 H HN 0.324 nan 8.280 nan 0.000 0.540 81 E N 1.862 121.735 120.200 -0.546 0.000 2.160 81 E HA -0.180 4.172 4.350 0.003 0.000 0.195 81 E C 0.149 176.689 176.600 -0.100 0.000 0.991 81 E CA 1.502 57.736 56.400 -0.277 0.000 0.810 81 E CB 0.033 29.551 29.700 -0.302 0.000 0.742 81 E HN 0.559 nan 8.360 nan 0.000 0.466 82 N N -0.179 118.578 118.700 0.095 0.000 2.279 82 N HA 0.106 4.848 4.740 0.003 0.000 0.226 82 N C -1.337 174.180 175.510 0.011 0.000 1.126 82 N CA -0.218 52.866 53.050 0.058 0.000 0.846 82 N CB 1.269 39.767 38.487 0.018 0.000 1.050 82 N HN -0.159 nan 8.380 nan 0.000 0.502 83 V N 0.990 120.907 119.914 0.004 0.000 2.760 83 V HA 0.294 4.416 4.120 0.003 0.000 0.309 83 V C -0.290 175.834 176.094 0.050 0.000 1.077 83 V CA -1.052 61.212 62.300 -0.061 0.000 0.910 83 V CB 2.267 33.924 31.823 -0.278 0.000 1.008 83 V HN 0.015 nan 8.190 nan 0.000 0.424 84 I N 3.637 124.322 120.570 0.192 0.000 2.683 84 I HA 0.504 4.676 4.170 0.003 0.000 0.286 84 I C 0.842 177.086 176.117 0.212 0.000 1.175 84 I CA 1.215 62.641 61.300 0.209 0.000 1.429 84 I CB 0.582 38.715 38.000 0.223 0.000 1.371 84 I HN 0.792 nan 8.210 nan 0.000 0.569 85 G N 6.721 115.609 108.800 0.147 0.000 2.714 85 G HA2 0.544 4.506 3.960 0.003 0.000 0.292 85 G HA3 0.544 4.506 3.960 0.003 0.000 0.292 85 G C -1.281 173.675 174.900 0.094 0.000 1.308 85 G CA -0.895 44.282 45.100 0.129 0.000 0.964 85 G HN 0.548 nan 8.290 nan 0.000 0.484 86 L N 0.872 122.165 121.223 0.115 0.000 2.290 86 L HA 0.226 4.568 4.340 0.003 0.000 0.284 86 L C 0.748 177.700 176.870 0.136 0.000 1.078 86 L CA -0.698 54.188 54.840 0.077 0.000 0.815 86 L CB 1.582 43.684 42.059 0.072 0.000 1.162 86 L HN 0.365 nan 8.230 nan 0.000 0.435 87 L N 2.174 123.411 121.223 0.023 0.000 2.298 87 L HA 0.282 4.624 4.340 0.003 0.000 0.209 87 L C 0.182 177.152 176.870 0.167 0.000 1.084 87 L CA 1.186 56.061 54.840 0.059 0.000 0.816 87 L CB -0.117 41.887 42.059 -0.091 0.000 0.967 87 L HN 0.617 nan 8.230 nan 0.000 0.460 88 D N -2.533 117.839 120.400 -0.046 0.000 2.683 88 D HA 0.396 5.038 4.640 0.003 0.000 0.246 88 D C -1.676 174.378 176.300 -0.409 0.000 1.238 88 D CA -0.197 53.716 54.000 -0.145 0.000 0.759 88 D CB 2.024 42.957 40.800 0.222 0.000 1.349 88 D HN -0.282 nan 8.370 nan 0.000 0.426 89 V N 3.061 122.693 119.914 -0.470 0.000 2.752 89 V HA 0.863 4.985 4.120 0.003 0.000 0.302 89 V C -1.689 174.380 176.094 -0.042 0.000 1.133 89 V CA -0.450 61.623 62.300 -0.378 0.000 0.919 89 V CB 1.052 32.575 31.823 -0.501 0.000 1.026 89 V HN 0.560 nan 8.190 nan 0.000 0.429 90 F N 2.672 122.650 119.950 0.047 0.000 2.745 90 F HA 0.943 5.472 4.527 0.003 0.000 0.316 90 F C -0.729 175.242 175.800 0.286 0.000 1.155 90 F CA -0.541 57.557 58.000 0.164 0.000 0.937 90 F CB 1.785 40.895 39.000 0.184 0.000 1.361 90 F HN 0.579 nan 8.300 nan 0.000 0.472 91 T N 0.363 115.300 114.554 0.638 0.000 3.041 91 T HA 0.463 4.815 4.350 0.003 0.000 0.321 91 T C -2.596 172.273 174.700 0.282 0.000 1.184 91 T CA -1.487 60.930 62.100 0.528 0.000 1.050 91 T CB 1.877 71.103 68.868 0.596 0.000 1.159 91 T HN 0.430 nan 8.240 nan 0.000 0.469 92 P HA 0.122 nan 4.420 nan 0.000 0.218 92 P C 0.392 177.483 177.300 -0.349 0.000 1.148 92 P CA 0.564 63.301 63.100 -0.606 0.000 0.822 92 P CB -0.071 31.485 31.700 -0.239 0.000 0.784 93 A N 0.387 123.210 122.820 0.004 0.000 2.547 93 A HA -0.041 4.280 4.320 0.003 0.000 0.233 93 A C 1.106 178.733 177.584 0.072 0.000 1.067 93 A CA 0.556 52.649 52.037 0.093 0.000 0.763 93 A CB -0.040 19.142 19.000 0.302 0.000 1.007 93 A HN 0.167 nan 8.150 nan 0.000 0.506 94 R N 0.311 120.846 120.500 0.058 0.000 2.476 94 R HA 0.198 4.540 4.340 0.003 0.000 0.276 94 R C -0.028 176.334 176.300 0.102 0.000 0.941 94 R CA 0.762 56.902 56.100 0.067 0.000 1.088 94 R CB 0.224 30.537 30.300 0.022 0.000 1.216 94 R HN 0.837 nan 8.270 nan 0.000 0.533 95 S N -1.019 114.725 115.700 0.073 0.000 2.615 95 S HA 0.166 4.638 4.470 0.003 0.000 0.269 95 S C 0.213 174.615 174.600 -0.331 0.000 1.161 95 S CA -0.903 57.277 58.200 -0.034 0.000 0.817 95 S CB 1.256 64.431 63.200 -0.041 0.000 1.131 95 S HN -0.009 nan 8.310 nan 0.000 0.467 96 L N 1.419 122.282 121.223 -0.601 0.000 2.131 96 L HA 0.073 4.415 4.340 0.003 0.000 0.210 96 L C 2.272 178.963 176.870 -0.298 0.000 1.092 96 L CA 1.996 56.362 54.840 -0.790 0.000 0.759 96 L CB -1.175 40.544 42.059 -0.567 0.000 0.903 96 L HN 0.885 nan 8.230 nan 0.000 0.435 97 E N -0.444 119.651 120.200 -0.175 0.000 2.051 97 E HA -0.241 4.111 4.350 0.003 0.000 0.192 97 E C 1.898 178.476 176.600 -0.037 0.000 0.991 97 E CA 1.693 58.041 56.400 -0.087 0.000 0.799 97 E CB -0.167 29.496 29.700 -0.062 0.000 0.748 97 E HN 0.635 nan 8.360 nan 0.000 0.449 98 E N 0.082 120.276 120.200 -0.011 0.000 2.435 98 E HA -0.039 4.313 4.350 0.003 0.000 0.195 98 E C -0.017 176.646 176.600 0.105 0.000 1.029 98 E CA -0.390 56.029 56.400 0.032 0.000 0.865 98 E CB 0.027 29.744 29.700 0.029 0.000 0.833 98 E HN 0.058 nan 8.360 nan 0.000 0.510 99 F N 1.972 121.874 119.950 -0.080 0.000 2.539 99 F HA -0.088 4.441 4.527 0.003 0.000 0.393 99 F C 0.951 176.808 175.800 0.095 0.000 1.032 99 F CA 0.637 58.638 58.000 0.000 0.000 1.120 99 F CB 0.019 38.928 39.000 -0.151 0.000 1.014 99 F HN -0.103 nan 8.300 nan 0.000 0.546 100 N N 2.614 121.231 118.700 -0.137 0.000 1.952 100 N HA -0.006 4.736 4.740 0.003 0.000 0.231 100 N C -1.093 174.300 175.510 -0.195 0.000 1.378 100 N CA 0.030 53.017 53.050 -0.105 0.000 0.828 100 N CB 0.691 39.163 38.487 -0.025 0.000 1.097 100 N HN 0.537 nan 8.380 nan 0.000 0.476 101 D N 1.030 121.331 120.400 -0.165 0.000 2.481 101 D HA 0.381 5.023 4.640 0.003 0.000 0.244 101 D C -0.713 175.544 176.300 -0.071 0.000 1.057 101 D CA -0.321 53.575 54.000 -0.173 0.000 0.848 101 D CB 3.454 44.235 40.800 -0.032 0.000 1.388 101 D HN -0.243 nan 8.370 nan 0.000 0.475 102 V N 2.189 121.955 119.914 -0.246 0.000 2.588 102 V HA 0.352 4.474 4.120 0.003 0.000 0.304 102 V C -1.274 174.610 176.094 -0.350 0.000 1.042 102 V CA -0.722 61.509 62.300 -0.115 0.000 0.877 102 V CB 1.340 33.092 31.823 -0.118 0.000 0.996 102 V HN 0.436 nan 8.190 nan 0.000 0.425 103 Y N 4.519 124.550 120.300 -0.448 0.000 2.376 103 Y HA 0.731 5.283 4.550 0.003 0.000 0.340 103 Y C -0.161 175.331 175.900 -0.680 0.000 0.965 103 Y CA -0.756 56.938 58.100 -0.677 0.000 1.078 103 Y CB 1.875 39.637 38.460 -1.164 0.000 1.193 103 Y HN 0.435 nan 8.280 nan 0.000 0.452 104 L N 3.899 124.936 121.223 -0.309 0.000 2.346 104 L HA 0.854 5.196 4.340 0.003 0.000 0.274 104 L C -0.972 175.774 176.870 -0.207 0.000 1.007 104 L CA -1.197 53.484 54.840 -0.264 0.000 0.818 104 L CB 1.827 43.769 42.059 -0.196 0.000 1.284 104 L HN 0.282 nan 8.230 nan 0.000 0.424 105 V N 0.987 120.786 119.914 -0.192 0.000 2.588 105 V HA 0.736 4.857 4.120 0.003 0.000 0.304 105 V C -0.210 175.816 176.094 -0.113 0.000 1.042 105 V CA -0.333 61.875 62.300 -0.152 0.000 0.877 105 V CB 2.013 33.728 31.823 -0.181 0.000 0.996 105 V HN 0.885 nan 8.190 nan 0.000 0.425 106 T N 1.475 115.974 114.554 -0.091 0.000 2.731 106 T HA 0.476 4.827 4.350 0.003 0.000 0.300 106 T C -0.867 173.793 174.700 -0.067 0.000 1.283 106 T CA -0.574 61.471 62.100 -0.092 0.000 1.005 106 T CB 1.214 70.070 68.868 -0.020 0.000 1.420 106 T HN 0.793 nan 8.240 nan 0.000 0.503 107 H N 0.668 119.757 119.070 0.031 0.000 2.928 107 H HA 0.359 4.917 4.556 0.003 0.000 0.338 107 H C -0.163 175.180 175.328 0.026 0.000 1.047 107 H CA -0.104 55.962 56.048 0.030 0.000 1.435 107 H CB 0.460 30.239 29.762 0.028 0.000 1.428 107 H HN 0.185 nan 8.280 nan 0.000 0.590 108 L N 4.036 125.360 121.223 0.169 0.000 2.262 108 L HA 0.090 4.432 4.340 0.003 0.000 0.288 108 L C 0.489 177.412 176.870 0.089 0.000 1.035 108 L CA -0.174 54.726 54.840 0.101 0.000 0.820 108 L CB 0.869 42.978 42.059 0.084 0.000 1.204 108 L HN 0.752 nan 8.230 nan 0.000 0.424 109 M N 2.851 122.489 119.600 0.063 0.000 2.236 109 M HA 0.231 4.713 4.480 0.003 0.000 0.266 109 M C 1.417 177.733 176.300 0.028 0.000 1.070 109 M CA 1.258 56.580 55.300 0.036 0.000 1.137 109 M CB -0.828 31.785 32.600 0.022 0.000 1.378 109 M HN 0.872 nan 8.290 nan 0.000 0.426 110 G N -0.680 108.137 108.800 0.029 0.000 3.180 110 G HA2 0.106 4.068 3.960 0.003 0.000 0.197 110 G HA3 0.106 4.068 3.960 0.003 0.000 0.197 110 G C 0.028 174.938 174.900 0.016 0.000 1.149 110 G CA 0.157 45.272 45.100 0.023 0.000 0.847 110 G HN 0.835 nan 8.290 nan 0.000 0.469 111 A N -0.280 122.546 122.820 0.010 0.000 2.564 111 A HA 0.669 4.991 4.320 0.003 0.000 0.291 111 A C -1.669 175.914 177.584 -0.002 0.000 1.102 111 A CA 0.472 52.511 52.037 0.005 0.000 0.660 111 A CB 0.795 19.797 19.000 0.002 0.000 1.283 111 A HN 1.175 nan 8.150 nan 0.000 0.430 112 D N -0.683 119.713 120.400 -0.006 0.000 2.326 112 D HA 0.473 5.114 4.640 0.003 0.000 0.248 112 D C 0.692 176.980 176.300 -0.021 0.000 1.001 112 D CA -0.694 53.297 54.000 -0.015 0.000 0.961 112 D CB 0.788 41.578 40.800 -0.017 0.000 1.183 112 D HN 0.360 nan 8.370 nan 0.000 0.502 113 L N 0.838 122.040 121.223 -0.035 0.000 2.261 113 L HA -0.120 4.222 4.340 0.003 0.000 0.216 113 L C 1.589 178.445 176.870 -0.023 0.000 1.114 113 L CA 1.571 56.388 54.840 -0.037 0.000 0.777 113 L CB -1.009 41.014 42.059 -0.060 0.000 0.910 113 L HN 0.611 nan 8.230 nan 0.000 0.440 114 N N -0.323 118.364 118.700 -0.022 0.000 2.120 114 N HA -0.212 4.530 4.740 0.003 0.000 0.188 114 N C 1.520 177.040 175.510 0.017 0.000 1.024 114 N CA 1.519 54.572 53.050 0.005 0.000 0.852 114 N CB -0.068 38.422 38.487 0.005 0.000 1.003 114 N HN 0.571 nan 8.380 nan 0.000 0.424 115 N N 0.551 119.255 118.700 0.007 0.000 2.270 115 N HA -0.064 4.678 4.740 0.003 0.000 0.181 115 N C 1.692 177.204 175.510 0.004 0.000 1.016 115 N CA 0.479 53.534 53.050 0.009 0.000 0.870 115 N CB 0.147 38.637 38.487 0.005 0.000 0.979 115 N HN 0.253 nan 8.380 nan 0.000 0.431 116 I N 1.056 121.623 120.570 -0.004 0.000 2.315 116 I HA -0.141 4.031 4.170 0.003 0.000 0.248 116 I C 2.203 178.315 176.117 -0.007 0.000 1.117 116 I CA 0.921 62.213 61.300 -0.013 0.000 1.404 116 I CB -1.051 36.936 38.000 -0.022 0.000 1.071 116 I HN -0.094 nan 8.210 nan 0.000 0.419 117 V N 0.552 120.470 119.914 0.006 0.000 2.719 117 V HA -0.176 3.945 4.120 0.003 0.000 0.252 117 V C 2.456 178.565 176.094 0.025 0.000 1.065 117 V CA 1.128 63.439 62.300 0.019 0.000 1.086 117 V CB -0.723 31.121 31.823 0.034 0.000 0.700 117 V HN 0.283 nan 8.190 nan 0.000 0.467 118 K N 0.109 120.525 120.400 0.026 0.000 2.001 118 K HA -0.197 4.125 4.320 0.003 0.000 0.214 118 K C 2.107 178.719 176.600 0.020 0.000 1.050 118 K CA 2.512 58.817 56.287 0.029 0.000 0.934 118 K CB -0.422 32.095 32.500 0.028 0.000 0.718 118 K HN 0.632 nan 8.250 nan 0.000 0.443 119 C N -0.075 119.232 119.300 0.012 0.000 2.823 119 C HA 0.092 4.554 4.460 0.003 0.000 0.284 119 C C 0.578 175.570 174.990 0.004 0.000 1.358 119 C CA -0.439 58.583 59.018 0.007 0.000 1.697 119 C CB -0.813 26.929 27.740 0.003 0.000 2.137 119 C HN 0.425 nan 8.230 nan 0.000 0.564 120 Q N 2.101 121.897 119.800 -0.008 0.000 2.300 120 Q HA 0.180 4.522 4.340 0.003 0.000 0.280 120 Q C -0.322 175.677 176.000 -0.001 0.000 1.033 120 Q CA 0.370 56.163 55.803 -0.017 0.000 0.903 120 Q CB 0.338 29.043 28.738 -0.056 0.000 1.195 120 Q HN 0.279 nan 8.270 nan 0.000 0.386 121 K N 4.085 124.494 120.400 0.015 0.000 2.250 121 K HA 0.205 4.527 4.320 0.003 0.000 0.280 121 K C -1.039 175.601 176.600 0.066 0.000 1.098 121 K CA -0.149 56.160 56.287 0.037 0.000 0.916 121 K CB -0.062 32.461 32.500 0.038 0.000 1.209 121 K HN 0.506 nan 8.250 nan 0.000 0.461 122 L N 3.446 124.716 121.223 0.079 0.000 2.483 122 L HA 0.142 4.484 4.340 0.003 0.000 0.276 122 L C 1.055 178.064 176.870 0.231 0.000 1.213 122 L CA -0.162 54.783 54.840 0.175 0.000 0.843 122 L CB 0.355 42.504 42.059 0.150 0.000 1.107 122 L HN 0.774 nan 8.230 nan 0.000 0.487 123 T N -2.709 112.072 114.554 0.379 0.000 2.862 123 T HA 0.095 4.446 4.350 0.003 0.000 0.276 123 T C 0.678 175.428 174.700 0.083 0.000 0.974 123 T CA -0.590 61.596 62.100 0.143 0.000 0.966 123 T CB 1.434 70.308 68.868 0.010 0.000 1.072 123 T HN 0.651 nan 8.240 nan 0.000 0.538 124 D N -0.177 120.254 120.400 0.050 0.000 2.149 124 D HA -0.154 4.488 4.640 0.003 0.000 0.198 124 D C 1.643 177.968 176.300 0.041 0.000 0.990 124 D CA 1.551 55.602 54.000 0.085 0.000 0.839 124 D CB -0.384 40.472 40.800 0.093 0.000 0.948 124 D HN 0.786 nan 8.370 nan 0.000 0.460 125 D N -1.714 118.652 120.400 -0.058 0.000 2.144 125 D HA -0.166 4.476 4.640 0.003 0.000 0.199 125 D C 1.738 178.007 176.300 -0.052 0.000 0.984 125 D CA 1.295 55.253 54.000 -0.070 0.000 0.834 125 D CB -0.068 40.640 40.800 -0.154 0.000 0.955 125 D HN 0.438 nan 8.370 nan 0.000 0.465 126 H N -0.967 118.165 119.070 0.103 0.000 2.293 126 H HA -0.092 4.466 4.556 0.003 0.000 0.300 126 H C 2.333 177.731 175.328 0.116 0.000 1.082 126 H CA 1.819 57.938 56.048 0.117 0.000 1.308 126 H CB -0.113 29.704 29.762 0.091 0.000 1.375 126 H HN 0.173 nan 8.280 nan 0.000 0.495 127 V N -0.742 119.299 119.914 0.213 0.000 2.594 127 V HA -0.239 3.883 4.120 0.003 0.000 0.253 127 V C 1.759 177.979 176.094 0.209 0.000 1.069 127 V CA 1.598 64.015 62.300 0.195 0.000 1.082 127 V CB -0.533 31.408 31.823 0.196 0.000 0.680 127 V HN 0.396 nan 8.190 nan 0.000 0.469 128 Q N -0.565 119.299 119.800 0.106 0.000 2.016 128 Q HA -0.070 4.272 4.340 0.003 0.000 0.200 128 Q C 2.104 178.151 176.000 0.078 0.000 0.978 128 Q CA 1.994 57.800 55.803 0.005 0.000 0.833 128 Q CB -0.336 28.317 28.738 -0.143 0.000 0.895 128 Q HN 0.683 nan 8.270 nan 0.000 0.427 129 F N 1.000 120.713 119.950 -0.396 0.000 2.102 129 F HA -0.200 4.329 4.527 0.003 0.000 0.298 129 F C 1.728 177.416 175.800 -0.187 0.000 1.105 129 F CA 0.924 58.534 58.000 -0.650 0.000 1.239 129 F CB -0.278 38.379 39.000 -0.571 0.000 0.991 129 F HN 0.015 nan 8.300 nan 0.000 0.474 130 L N 0.298 121.475 121.223 -0.076 0.000 1.994 130 L HA -0.233 4.109 4.340 0.003 0.000 0.208 130 L C 2.461 179.264 176.870 -0.112 0.000 1.071 130 L CA 1.466 56.217 54.840 -0.148 0.000 0.745 130 L CB -1.351 40.701 42.059 -0.013 0.000 0.892 130 L HN 0.117 nan 8.230 nan 0.000 0.431 131 I N -1.762 118.832 120.570 0.041 0.000 2.315 131 I HA -0.310 3.862 4.170 0.003 0.000 0.248 131 I C 2.493 178.546 176.117 -0.107 0.000 1.117 131 I CA 1.148 62.491 61.300 0.072 0.000 1.404 131 I CB -1.290 36.905 38.000 0.325 0.000 1.071 131 I HN 0.308 nan 8.210 nan 0.000 0.419 132 Y N 2.314 122.452 120.300 -0.271 0.000 2.128 132 Y HA -0.287 4.265 4.550 0.003 0.000 0.284 132 Y C 2.710 178.377 175.900 -0.388 0.000 1.154 132 Y CA 1.928 59.675 58.100 -0.588 0.000 1.149 132 Y CB -0.367 37.886 38.460 -0.345 0.000 0.976 132 Y HN 0.228 nan 8.280 nan 0.000 0.505 133 Q N -0.062 119.508 119.800 -0.382 0.000 2.124 133 Q HA -0.160 4.182 4.340 0.003 0.000 0.202 133 Q C 2.344 178.136 176.000 -0.347 0.000 0.977 133 Q CA 2.024 57.584 55.803 -0.405 0.000 0.850 133 Q CB -0.190 28.298 28.738 -0.417 0.000 0.901 133 Q HN 0.576 nan 8.270 nan 0.000 0.429 134 I N 0.556 120.953 120.570 -0.289 0.000 2.226 134 I HA -0.297 3.875 4.170 0.003 0.000 0.245 134 I C 2.117 178.071 176.117 -0.273 0.000 1.100 134 I CA 1.150 62.311 61.300 -0.231 0.000 1.374 134 I CB -0.257 37.642 38.000 -0.169 0.000 1.057 134 I HN 0.202 nan 8.210 nan 0.000 0.413 135 L N 0.128 121.151 121.223 -0.332 0.000 2.141 135 L HA -0.168 4.174 4.340 0.003 0.000 0.209 135 L C 2.755 179.401 176.870 -0.373 0.000 1.094 135 L CA 1.089 55.726 54.840 -0.338 0.000 0.763 135 L CB -0.519 41.310 42.059 -0.384 0.000 0.908 135 L HN 0.209 nan 8.230 nan 0.000 0.437 136 R N 0.283 120.497 120.500 -0.478 0.000 2.066 136 R HA -0.116 4.226 4.340 0.003 0.000 0.232 136 R C 2.297 178.419 176.300 -0.297 0.000 1.131 136 R CA 1.402 57.276 56.100 -0.377 0.000 0.955 136 R CB -0.468 29.548 30.300 -0.473 0.000 0.851 136 R HN 0.348 nan 8.270 nan 0.000 0.432 137 G N 1.111 109.716 108.800 -0.325 0.000 2.442 137 G HA2 -0.250 3.712 3.960 0.003 0.000 0.219 137 G HA3 -0.250 3.712 3.960 0.003 0.000 0.219 137 G C 1.253 175.904 174.900 -0.414 0.000 1.141 137 G CA 0.447 45.260 45.100 -0.477 0.000 0.763 137 G HN 0.228 nan 8.290 nan 0.000 0.554 138 L N 0.774 121.781 121.223 -0.360 0.000 2.056 138 L HA 0.087 4.429 4.340 0.003 0.000 0.207 138 L C 2.696 179.287 176.870 -0.465 0.000 1.078 138 L CA 1.965 56.526 54.840 -0.464 0.000 0.749 138 L CB -0.564 41.224 42.059 -0.451 0.000 0.901 138 L HN 0.256 nan 8.230 nan 0.000 0.433 139 K N -1.688 118.542 120.400 -0.283 0.000 2.063 139 K HA -0.287 4.035 4.320 0.003 0.000 0.208 139 K C 2.323 178.862 176.600 -0.102 0.000 1.048 139 K CA 1.978 58.184 56.287 -0.136 0.000 0.928 139 K CB -0.416 32.038 32.500 -0.077 0.000 0.713 139 K HN 0.362 nan 8.250 nan 0.000 0.442 140 Y N 1.323 121.436 120.300 -0.312 0.000 2.163 140 Y HA -0.167 4.385 4.550 0.003 0.000 0.288 140 Y C 1.896 177.657 175.900 -0.231 0.000 1.136 140 Y CA 1.703 59.625 58.100 -0.297 0.000 1.147 140 Y CB -0.133 37.956 38.460 -0.618 0.000 0.987 140 Y HN -0.004 nan 8.280 nan 0.000 0.509 141 I N -0.283 120.172 120.570 -0.192 0.000 2.163 141 I HA -0.400 3.772 4.170 0.003 0.000 0.243 141 I C 2.237 178.328 176.117 -0.042 0.000 1.085 141 I CA 2.040 63.223 61.300 -0.194 0.000 1.347 141 I CB -0.705 37.169 38.000 -0.210 0.000 1.044 141 I HN 0.366 nan 8.210 nan 0.000 0.408 142 H N -0.053 118.957 119.070 -0.101 0.000 2.456 142 H HA -0.123 4.435 4.556 0.003 0.000 0.296 142 H C 2.468 177.753 175.328 -0.072 0.000 1.079 142 H CA 1.160 57.176 56.048 -0.055 0.000 1.322 142 H CB 0.043 29.791 29.762 -0.024 0.000 1.388 142 H HN 0.404 nan 8.280 nan 0.000 0.538 143 S N 0.506 116.206 115.700 -0.001 0.000 2.474 143 S HA 0.001 4.473 4.470 0.003 0.000 0.235 143 S C 1.953 176.511 174.600 -0.070 0.000 0.997 143 S CA 0.542 58.712 58.200 -0.049 0.000 0.949 143 S CB 0.126 63.269 63.200 -0.095 0.000 0.766 143 S HN 0.400 nan 8.310 nan 0.000 0.517 144 A N 0.741 123.501 122.820 -0.101 0.000 2.379 144 A HA 0.384 4.705 4.320 0.003 0.000 0.236 144 A C 0.687 178.297 177.584 0.042 0.000 1.272 144 A CA 0.395 52.406 52.037 -0.044 0.000 0.886 144 A CB -0.636 18.291 19.000 -0.121 0.000 0.962 144 A HN 0.472 nan 8.150 nan 0.000 0.504 145 D N -1.146 119.272 120.400 0.029 0.000 2.800 145 D HA -0.147 4.495 4.640 0.003 0.000 0.232 145 D C -0.451 175.886 176.300 0.062 0.000 1.137 145 D CA 0.838 54.856 54.000 0.031 0.000 0.718 145 D CB -1.631 39.181 40.800 0.020 0.000 1.084 145 D HN 0.521 nan 8.370 nan 0.000 0.432 146 I N 0.502 121.124 120.570 0.087 0.000 2.493 146 I HA 0.444 4.616 4.170 0.003 0.000 0.298 146 I C 0.600 176.822 176.117 0.175 0.000 0.998 146 I CA -1.045 60.332 61.300 0.127 0.000 1.137 146 I CB 1.685 39.754 38.000 0.115 0.000 1.310 146 I HN -0.066 nan 8.210 nan 0.000 0.445 147 I N 4.290 124.960 120.570 0.166 0.000 2.404 147 I HA 0.201 4.373 4.170 0.003 0.000 0.293 147 I C 0.873 177.158 176.117 0.280 0.000 0.992 147 I CA -0.455 60.980 61.300 0.225 0.000 1.149 147 I CB 1.830 39.927 38.000 0.161 0.000 1.315 147 I HN 0.686 nan 8.210 nan 0.000 0.446 148 H N 5.825 125.061 119.070 0.275 0.000 2.299 148 H HA -0.061 4.496 4.556 0.003 0.000 0.302 148 H C 1.771 177.215 175.328 0.194 0.000 1.078 148 H CA 2.336 58.536 56.048 0.253 0.000 1.323 148 H CB 0.292 30.189 29.762 0.225 0.000 1.381 148 H HN 0.658 nan 8.280 nan 0.000 0.498 149 R N -1.420 119.337 120.500 0.429 0.000 3.590 149 R HA -0.193 4.149 4.340 0.003 0.000 0.463 149 R C -0.725 175.754 176.300 0.299 0.000 0.657 149 R CA 1.365 57.657 56.100 0.319 0.000 1.512 149 R CB -1.439 29.021 30.300 0.267 0.000 2.154 149 R HN 0.524 nan 8.270 nan 0.000 0.409 150 D N 0.096 120.792 120.400 0.493 0.000 3.078 150 D HA 0.257 4.898 4.640 0.003 0.000 0.363 150 D C -0.713 175.642 176.300 0.092 0.000 1.391 150 D CA -0.232 53.944 54.000 0.293 0.000 0.754 150 D CB 0.339 41.283 40.800 0.240 0.000 1.238 150 D HN 0.181 nan 8.370 nan 0.000 0.500 151 L N 1.786 122.917 121.223 -0.153 0.000 2.455 151 L HA 0.268 4.610 4.340 0.003 0.000 0.272 151 L C 0.475 177.231 176.870 -0.190 0.000 1.174 151 L CA 0.589 55.183 54.840 -0.410 0.000 0.869 151 L CB 0.388 42.258 42.059 -0.315 0.000 1.130 151 L HN 0.160 nan 8.230 nan 0.000 0.474 152 K N 1.990 122.219 120.400 -0.286 0.000 2.625 152 K HA 0.365 4.687 4.320 0.003 0.000 0.284 152 K C -2.807 173.549 176.600 -0.407 0.000 0.984 152 K CA -1.517 54.468 56.287 -0.502 0.000 0.865 152 K CB 1.158 33.460 32.500 -0.330 0.000 1.468 152 K HN -0.057 nan 8.250 nan 0.000 0.407 153 P HA -0.268 nan 4.420 nan 0.000 0.217 153 P C 1.181 178.395 177.300 -0.142 0.000 1.151 153 P CA 2.093 65.044 63.100 -0.248 0.000 0.849 153 P CB 0.065 31.648 31.700 -0.194 0.000 0.787 154 S N -2.225 113.400 115.700 -0.125 0.000 2.555 154 S HA -0.045 4.427 4.470 0.003 0.000 0.230 154 S C 1.398 175.969 174.600 -0.047 0.000 0.978 154 S CA 0.799 58.960 58.200 -0.064 0.000 0.934 154 S CB -1.242 61.931 63.200 -0.047 0.000 0.766 154 S HN 0.242 nan 8.310 nan 0.000 0.533 155 N N 0.341 119.003 118.700 -0.064 0.000 2.235 155 N HA 0.348 5.090 4.740 0.003 0.000 0.209 155 N C -1.022 174.480 175.510 -0.014 0.000 1.122 155 N CA -0.081 52.960 53.050 -0.015 0.000 0.845 155 N CB 0.313 38.801 38.487 0.001 0.000 1.004 155 N HN 0.342 nan 8.380 nan 0.000 0.499 156 L N 1.291 122.485 121.223 -0.048 0.000 2.345 156 L HA 0.557 4.899 4.340 0.003 0.000 0.274 156 L C -0.486 176.365 176.870 -0.033 0.000 0.999 156 L CA -0.757 54.055 54.840 -0.047 0.000 0.849 156 L CB 1.609 43.617 42.059 -0.085 0.000 1.220 156 L HN -0.076 nan 8.230 nan 0.000 0.422 157 A N 4.067 126.879 122.820 -0.013 0.000 2.301 157 A HA 0.781 5.103 4.320 0.003 0.000 0.298 157 A C -0.365 177.207 177.584 -0.021 0.000 1.185 157 A CA -0.373 51.660 52.037 -0.007 0.000 0.830 157 A CB 0.931 19.940 19.000 0.015 0.000 1.112 157 A HN 0.417 nan 8.150 nan 0.000 0.508 158 V N 3.414 123.317 119.914 -0.019 0.000 2.735 158 V HA 0.394 4.516 4.120 0.003 0.000 0.310 158 V C -0.221 175.870 176.094 -0.005 0.000 1.061 158 V CA -0.943 61.343 62.300 -0.022 0.000 0.913 158 V CB 1.913 33.720 31.823 -0.027 0.000 1.005 158 V HN 1.103 nan 8.190 nan 0.000 0.428 159 N N 1.944 120.645 118.700 0.001 0.000 2.538 159 N HA 0.219 4.961 4.740 0.003 0.000 0.292 159 N C 0.909 176.434 175.510 0.025 0.000 1.262 159 N CA -0.326 52.731 53.050 0.012 0.000 0.976 159 N CB 0.311 38.802 38.487 0.006 0.000 1.161 159 N HN 0.781 nan 8.380 nan 0.000 0.598 160 E N -1.511 118.705 120.200 0.027 0.000 2.209 160 E HA -0.213 4.139 4.350 0.003 0.000 0.196 160 E C -0.346 176.283 176.600 0.048 0.000 0.993 160 E CA 1.463 57.881 56.400 0.030 0.000 0.819 160 E CB -0.373 29.343 29.700 0.026 0.000 0.745 160 E HN 0.509 nan 8.360 nan 0.000 0.477 161 D N -0.127 120.315 120.400 0.070 0.000 2.336 161 D HA 0.101 4.742 4.640 0.003 0.000 0.228 161 D C -0.248 176.174 176.300 0.203 0.000 1.120 161 D CA -0.071 53.996 54.000 0.112 0.000 0.839 161 D CB -0.041 40.824 40.800 0.108 0.000 0.932 161 D HN 0.204 nan 8.370 nan 0.000 0.509 162 C N 1.558 120.946 119.300 0.147 0.000 4.356 162 C HA -0.190 4.272 4.460 0.003 0.000 0.296 162 C C 0.566 175.628 174.990 0.120 0.000 1.424 162 C CA 0.117 59.226 59.018 0.152 0.000 2.000 162 C CB -2.142 25.724 27.740 0.210 0.000 1.262 162 C HN 0.352 nan 8.230 nan 0.000 0.789 163 E N -0.411 119.838 120.200 0.081 0.000 2.331 163 E HA 0.560 4.912 4.350 0.003 0.000 0.272 163 E C -0.000 176.531 176.600 -0.115 0.000 1.036 163 E CA -0.226 56.148 56.400 -0.044 0.000 0.864 163 E CB 1.212 30.933 29.700 0.034 0.000 1.035 163 E HN 0.591 nan 8.360 nan 0.000 0.408 164 L N 2.116 123.221 121.223 -0.198 0.000 2.354 164 L HA 0.527 4.869 4.340 0.003 0.000 0.269 164 L C -1.263 175.544 176.870 -0.104 0.000 1.005 164 L CA -0.637 54.115 54.840 -0.146 0.000 0.819 164 L CB 1.279 43.221 42.059 -0.193 0.000 1.311 164 L HN 0.403 nan 8.230 nan 0.000 0.423 165 K N 5.033 125.399 120.400 -0.056 0.000 2.427 165 K HA 0.513 4.835 4.320 0.003 0.000 0.252 165 K C -1.324 175.286 176.600 0.018 0.000 0.931 165 K CA -0.620 55.660 56.287 -0.013 0.000 0.793 165 K CB 2.532 35.046 32.500 0.023 0.000 1.211 165 K HN 0.509 nan 8.250 nan 0.000 0.426 166 I N 3.869 124.467 120.570 0.046 0.000 2.395 166 I HA 0.155 4.327 4.170 0.003 0.000 0.289 166 I C -0.460 175.827 176.117 0.282 0.000 1.023 166 I CA -0.665 60.711 61.300 0.127 0.000 1.350 166 I CB 0.435 38.512 38.000 0.127 0.000 1.409 166 I HN 0.216 nan 8.210 nan 0.000 0.507 167 L N 4.718 126.093 121.223 0.253 0.000 2.313 167 L HA 0.416 4.757 4.340 0.003 0.000 0.268 167 L C 0.096 177.052 176.870 0.144 0.000 1.010 167 L CA -0.338 54.612 54.840 0.184 0.000 0.814 167 L CB 0.745 42.850 42.059 0.078 0.000 1.304 167 L HN 0.493 nan 8.230 nan 0.000 0.441 168 D N 0.637 120.925 120.400 -0.187 0.000 2.686 168 D HA -0.255 4.386 4.640 0.003 0.000 0.235 168 D C -0.519 175.365 176.300 -0.693 0.000 1.160 168 D CA 0.949 54.722 54.000 -0.377 0.000 0.645 168 D CB -1.310 39.409 40.800 -0.136 0.000 1.039 168 D HN 0.300 nan 8.370 nan 0.000 0.423 169 F N -2.329 117.359 119.950 -0.437 0.000 2.370 169 F HA 0.578 5.106 4.527 0.003 0.000 0.324 169 F C 1.723 177.315 175.800 -0.347 0.000 1.116 169 F CA -0.653 56.871 58.000 -0.793 0.000 1.123 169 F CB 0.620 39.421 39.000 -0.331 0.000 1.238 169 F HN 0.012 nan 8.300 nan 0.000 0.536 170 G N 0.792 109.497 108.800 -0.160 0.000 2.168 170 G HA2 -0.247 3.715 3.960 0.003 0.000 0.257 170 G HA3 -0.247 3.715 3.960 0.003 0.000 0.257 170 G C -0.452 174.404 174.900 -0.074 0.000 0.997 170 G CA 0.351 45.445 45.100 -0.010 0.000 0.708 170 G HN 0.588 nan 8.290 nan 0.000 0.520 186 R N -0.455 119.971 120.500 -0.123 0.000 2.476 186 R HA 0.122 4.464 4.340 0.003 0.000 0.276 186 R C 0.459 176.863 176.300 0.173 0.000 0.941 186 R CA -0.211 55.922 56.100 0.054 0.000 1.088 186 R CB -0.004 30.340 30.300 0.073 0.000 1.216 186 R HN 0.545 nan 8.270 nan 0.000 0.533 187 W N 0.912 122.176 121.300 -0.060 0.000 2.421 187 W HA -0.046 4.616 4.660 0.003 0.000 0.270 187 W C 0.509 176.744 176.519 -0.473 0.000 1.233 187 W CA 0.593 57.754 57.345 -0.307 0.000 1.226 187 W CB -0.515 28.631 29.460 -0.525 0.000 1.121 187 W HN 0.178 nan 8.180 nan 0.000 0.579 188 Y N -0.790 119.736 120.300 0.378 0.000 2.531 188 Y HA 0.295 4.847 4.550 0.003 0.000 0.249 188 Y C 0.929 177.039 175.900 0.348 0.000 1.168 188 Y CA -0.727 57.573 58.100 0.334 0.000 1.226 188 Y CB -0.416 38.170 38.460 0.210 0.000 1.177 188 Y HN -0.367 nan 8.280 nan 0.000 0.527 189 R N 1.392 122.082 120.500 0.317 0.000 2.438 189 R HA 0.525 4.867 4.340 0.003 0.000 0.287 189 R C 0.293 176.604 176.300 0.019 0.000 1.077 189 R CA -0.332 55.871 56.100 0.172 0.000 1.034 189 R CB 0.736 31.070 30.300 0.057 0.000 0.993 189 R HN 0.182 nan 8.270 nan 0.000 0.459 190 A N 5.372 128.103 122.820 -0.148 0.000 2.511 190 A HA 0.117 4.439 4.320 0.003 0.000 0.242 190 A C -1.232 175.922 177.584 -0.716 0.000 1.069 190 A CA -1.185 50.432 52.037 -0.701 0.000 0.763 190 A CB 0.020 18.769 19.000 -0.418 0.000 1.001 190 A HN 0.592 nan 8.150 nan 0.000 0.498 191 P HA -0.262 nan 4.420 nan 0.000 0.217 191 P C 1.021 178.060 177.300 -0.434 0.000 1.148 191 P CA 1.773 64.486 63.100 -0.645 0.000 0.834 191 P CB 0.065 31.334 31.700 -0.717 0.000 0.783 192 E N 0.605 120.499 120.200 -0.509 0.000 2.204 192 E HA -0.115 4.237 4.350 0.003 0.000 0.194 192 E C 1.261 177.713 176.600 -0.247 0.000 0.989 192 E CA 0.763 56.924 56.400 -0.400 0.000 0.824 192 E CB -0.771 28.546 29.700 -0.638 0.000 0.756 192 E HN 0.365 nan 8.360 nan 0.000 0.477 193 I N 0.884 121.238 120.570 -0.360 0.000 2.889 193 I HA 0.252 4.424 4.170 0.003 0.000 0.315 193 I C 0.683 176.696 176.117 -0.173 0.000 1.207 193 I CA -0.050 61.058 61.300 -0.320 0.000 1.202 193 I CB 0.011 37.735 38.000 -0.460 0.000 1.693 193 I HN -0.009 nan 8.210 nan 0.000 0.538 194 M N 1.880 121.415 119.600 -0.109 0.000 3.407 194 M HA 0.300 4.782 4.480 0.003 0.000 0.510 194 M C -1.705 174.609 176.300 0.023 0.000 1.531 194 M CA 0.141 55.379 55.300 -0.103 0.000 0.783 194 M CB 0.839 33.249 32.600 -0.316 0.000 1.750 194 M HN 0.153 nan 8.290 nan 0.000 0.609 195 L N -0.209 121.058 121.223 0.072 0.000 2.568 195 L HA 0.547 4.889 4.340 0.003 0.000 0.257 195 L C -0.771 176.164 176.870 0.109 0.000 1.024 195 L CA -0.263 54.650 54.840 0.121 0.000 0.854 195 L CB 2.130 44.314 42.059 0.208 0.000 1.460 195 L HN -0.018 nan 8.230 nan 0.000 0.409 196 N N 0.955 119.709 118.700 0.090 0.000 3.170 196 N HA 0.131 4.873 4.740 0.003 0.000 0.305 196 N C -1.205 174.384 175.510 0.132 0.000 1.499 196 N CA -0.257 52.843 53.050 0.084 0.000 1.110 196 N CB 0.256 38.757 38.487 0.023 0.000 1.390 196 N HN 0.349 nan 8.380 nan 0.000 0.508 197 W N 2.192 123.483 121.300 -0.014 0.000 2.264 197 W HA 0.070 4.731 4.660 0.002 0.000 0.331 197 W C -0.096 176.440 176.519 0.029 0.000 1.364 197 W CA -0.204 57.147 57.345 0.009 0.000 1.253 197 W CB 0.394 29.858 29.460 0.008 0.000 1.215 197 W HN 0.163 nan 8.180 nan 0.000 0.561 198 M N 6.984 126.739 119.600 0.258 0.000 2.522 198 M HA -0.034 4.448 4.480 0.003 0.000 0.333 198 M C -0.484 176.000 176.300 0.306 0.000 1.632 198 M CA 0.532 55.919 55.300 0.145 0.000 1.293 198 M CB -1.890 30.789 32.600 0.131 0.000 1.857 198 M HN 0.474 nan 8.290 nan 0.000 0.456 199 H N 0.984 120.170 119.070 0.194 0.000 3.643 199 H HA -0.183 4.375 4.556 0.003 0.000 0.298 199 H C -1.075 174.325 175.328 0.120 0.000 0.802 199 H CA 0.752 56.831 56.048 0.051 0.000 0.890 199 H CB -1.713 28.047 29.762 -0.002 0.000 1.436 199 H HN 0.667 nan 8.280 nan 0.000 0.324 200 Y N 1.442 121.804 120.300 0.103 0.000 2.403 200 Y HA 0.509 5.060 4.550 0.003 0.000 0.323 200 Y C 0.694 176.601 175.900 0.012 0.000 1.226 200 Y CA -1.146 56.963 58.100 0.015 0.000 1.235 200 Y CB 0.834 39.269 38.460 -0.041 0.000 1.248 200 Y HN 0.694 nan 8.280 nan 0.000 0.489 201 N N 0.629 119.426 118.700 0.161 0.000 2.538 201 N HA 0.107 4.849 4.740 0.003 0.000 0.292 201 N C 0.082 175.628 175.510 0.061 0.000 1.262 201 N CA -0.632 52.452 53.050 0.057 0.000 0.976 201 N CB 0.837 39.335 38.487 0.017 0.000 1.161 201 N HN 0.900 nan 8.380 nan 0.000 0.598 202 Q N -0.672 119.083 119.800 -0.074 0.000 2.297 202 Q HA -0.108 4.234 4.340 0.003 0.000 0.208 202 Q C 1.449 177.409 176.000 -0.066 0.000 0.981 202 Q CA 1.951 57.611 55.803 -0.239 0.000 0.876 202 Q CB -0.458 27.866 28.738 -0.691 0.000 0.921 202 Q HN 0.835 nan 8.270 nan 0.000 0.446 203 T N -1.734 112.835 114.554 0.024 0.000 3.155 203 T HA -0.036 4.316 4.350 0.003 0.000 0.264 203 T C 1.884 176.677 174.700 0.154 0.000 1.160 203 T CA 0.795 62.960 62.100 0.108 0.000 1.075 203 T CB -0.514 68.409 68.868 0.092 0.000 0.921 203 T HN 0.273 nan 8.240 nan 0.000 0.533 204 V N -0.245 119.748 119.914 0.132 0.000 2.490 204 V HA -0.115 4.007 4.120 0.003 0.000 0.250 204 V C 2.058 178.283 176.094 0.218 0.000 1.061 204 V CA 1.753 64.124 62.300 0.118 0.000 1.064 204 V CB -0.723 31.113 31.823 0.021 0.000 0.670 204 V HN 0.230 nan 8.190 nan 0.000 0.461 205 D N 0.553 121.098 120.400 0.242 0.000 2.178 205 D HA -0.023 4.619 4.640 0.003 0.000 0.202 205 D C 2.157 178.583 176.300 0.211 0.000 0.974 205 D CA 1.198 55.350 54.000 0.253 0.000 0.841 205 D CB -0.055 40.963 40.800 0.364 0.000 0.953 205 D HN 0.412 nan 8.370 nan 0.000 0.478 206 I N 0.263 120.970 120.570 0.227 0.000 2.315 206 I HA -0.191 3.981 4.170 0.003 0.000 0.248 206 I C 2.341 178.565 176.117 0.177 0.000 1.117 206 I CA 0.594 61.997 61.300 0.172 0.000 1.404 206 I CB -0.933 37.165 38.000 0.164 0.000 1.071 206 I HN 0.278 nan 8.210 nan 0.000 0.419 207 W N 2.171 123.519 121.300 0.080 0.000 2.335 207 W HA -0.235 4.427 4.660 0.003 0.000 0.311 207 W C 2.483 179.076 176.519 0.123 0.000 1.213 207 W CA 1.822 59.223 57.345 0.092 0.000 1.274 207 W CB -0.221 29.276 29.460 0.061 0.000 1.148 207 W HN 0.092 nan 8.180 nan 0.000 0.498 208 S N 0.890 116.763 115.700 0.287 0.000 2.359 208 S HA -0.204 4.268 4.470 0.003 0.000 0.224 208 S C 1.842 176.501 174.600 0.098 0.000 1.035 208 S CA 1.798 60.139 58.200 0.234 0.000 1.018 208 S CB -0.870 62.457 63.200 0.211 0.000 0.876 208 S HN 0.141 nan 8.310 nan 0.000 0.448 209 V N 1.856 121.798 119.914 0.046 0.000 2.332 209 V HA -0.174 3.947 4.120 0.003 0.000 0.248 209 V C 2.656 178.728 176.094 -0.036 0.000 1.055 209 V CA 1.923 64.222 62.300 -0.002 0.000 1.038 209 V CB -1.624 30.198 31.823 -0.001 0.000 0.651 209 V HN 0.594 nan 8.190 nan 0.000 0.450 210 G N -0.929 107.817 108.800 -0.090 0.000 2.476 210 G HA2 -0.307 3.654 3.960 0.003 0.000 0.218 210 G HA3 -0.307 3.654 3.960 0.003 0.000 0.218 210 G C 1.731 176.505 174.900 -0.210 0.000 1.164 210 G CA 1.473 46.459 45.100 -0.190 0.000 0.768 210 G HN 0.551 nan 8.290 nan 0.000 0.560 211 C N 0.239 119.434 119.300 -0.175 0.000 2.425 211 C HA 0.077 4.539 4.460 0.003 0.000 0.277 211 C C 2.842 177.884 174.990 0.085 0.000 1.280 211 C CA 0.409 59.388 59.018 -0.066 0.000 1.744 211 C CB -0.991 26.817 27.740 0.114 0.000 1.989 211 C HN 0.470 nan 8.230 nan 0.000 0.491 212 I N 0.295 120.938 120.570 0.121 0.000 2.202 212 I HA -0.257 3.915 4.170 0.003 0.000 0.242 212 I C 2.681 178.801 176.117 0.006 0.000 1.091 212 I CA 1.602 62.945 61.300 0.072 0.000 1.368 212 I CB -0.456 37.529 38.000 -0.026 0.000 1.058 212 I HN 0.349 nan 8.210 nan 0.000 0.410 213 M N 0.746 120.323 119.600 -0.039 0.000 2.108 213 M HA -0.232 4.249 4.480 0.003 0.000 0.261 213 M C 2.431 178.652 176.300 -0.133 0.000 1.066 213 M CA 2.214 57.475 55.300 -0.065 0.000 1.107 213 M CB -0.135 32.412 32.600 -0.088 0.000 1.356 213 M HN 0.278 nan 8.290 nan 0.000 0.406 214 A N -0.075 122.622 122.820 -0.205 0.000 1.908 214 A HA -0.265 4.056 4.320 0.003 0.000 0.218 214 A C 1.935 179.479 177.584 -0.066 0.000 1.181 214 A CA 2.177 54.070 52.037 -0.240 0.000 0.627 214 A CB -0.949 17.921 19.000 -0.216 0.000 0.818 214 A HN 0.728 nan 8.150 nan 0.000 0.445 215 E N -0.204 119.979 120.200 -0.027 0.000 2.106 215 E HA -0.107 4.245 4.350 0.003 0.000 0.192 215 E C 1.852 178.466 176.600 0.025 0.000 0.984 215 E CA 0.842 57.254 56.400 0.019 0.000 0.806 215 E CB -0.184 29.570 29.700 0.089 0.000 0.750 215 E HN 0.637 nan 8.360 nan 0.000 0.458 216 L N 0.496 121.730 121.223 0.018 0.000 2.201 216 L HA -0.127 4.215 4.340 0.003 0.000 0.212 216 L C 2.370 179.262 176.870 0.036 0.000 1.105 216 L CA 0.546 55.406 54.840 0.033 0.000 0.775 216 L CB -0.252 41.832 42.059 0.042 0.000 0.913 216 L HN 0.268 nan 8.230 nan 0.000 0.440 217 L N -0.557 120.670 121.223 0.008 0.000 2.095 217 L HA -0.111 4.230 4.340 0.003 0.000 0.204 217 L C 2.750 179.644 176.870 0.039 0.000 1.080 217 L CA 1.747 56.594 54.840 0.011 0.000 0.759 217 L CB -0.555 41.466 42.059 -0.063 0.000 0.914 217 L HN 0.384 nan 8.230 nan 0.000 0.439 218 T N -4.184 110.397 114.554 0.045 0.000 3.035 218 T HA 0.135 4.487 4.350 0.003 0.000 0.259 218 T C 1.556 176.270 174.700 0.023 0.000 1.078 218 T CA 0.612 62.739 62.100 0.045 0.000 1.132 218 T CB 0.362 69.258 68.868 0.046 0.000 0.900 218 T HN 0.432 nan 8.240 nan 0.000 0.480 219 G N 1.738 110.552 108.800 0.024 0.000 2.162 219 G HA2 -0.250 3.712 3.960 0.003 0.000 0.260 219 G HA3 -0.250 3.712 3.960 0.003 0.000 0.260 219 G C 0.091 174.997 174.900 0.009 0.000 0.976 219 G CA 0.179 45.292 45.100 0.021 0.000 0.655 219 G HN 0.751 nan 8.290 nan 0.000 0.533 220 R N -0.183 120.311 120.500 -0.010 0.000 2.750 220 R HA 0.564 4.905 4.340 0.003 0.000 0.281 220 R C -0.254 176.001 176.300 -0.076 0.000 0.972 220 R CA -0.591 55.481 56.100 -0.046 0.000 0.912 220 R CB 1.165 31.419 30.300 -0.076 0.000 1.187 220 R HN 0.115 nan 8.270 nan 0.000 0.464 221 T N 2.713 117.190 114.554 -0.127 0.000 2.902 221 T HA 0.015 4.366 4.350 0.003 0.000 0.301 221 T C 1.491 176.005 174.700 -0.309 0.000 1.012 221 T CA -0.060 61.913 62.100 -0.212 0.000 1.151 221 T CB 0.657 69.242 68.868 -0.471 0.000 0.946 221 T HN 0.398 nan 8.240 nan 0.000 0.542 222 L N 2.114 123.126 121.223 -0.352 0.000 2.005 222 L HA 0.149 4.491 4.340 0.003 0.000 0.207 222 L C 0.196 176.665 176.870 -0.667 0.000 1.072 222 L CA 1.597 56.083 54.840 -0.590 0.000 0.744 222 L CB 0.083 41.660 42.059 -0.804 0.000 0.895 222 L HN 0.647 nan 8.230 nan 0.000 0.433 223 F N 0.711 120.485 119.950 -0.294 0.000 2.550 223 F HA 0.305 4.834 4.527 0.003 0.000 0.348 223 F C -2.044 173.426 175.800 -0.550 0.000 1.219 223 F CA -1.760 56.066 58.000 -0.289 0.000 1.203 223 F CB 0.642 39.574 39.000 -0.113 0.000 1.436 223 F HN -0.008 nan 8.300 nan 0.000 0.541 224 P HA 0.114 nan 4.420 nan 0.000 0.225 224 P C 0.501 177.510 177.300 -0.485 0.000 1.813 224 P CA 0.234 62.573 63.100 -1.269 0.000 1.013 224 P CB 0.349 31.419 31.700 -1.049 0.000 1.961 225 G N 1.509 110.227 108.800 -0.137 0.000 2.491 225 G HA2 0.188 4.150 3.960 0.003 0.000 0.242 225 G HA3 0.188 4.150 3.960 0.003 0.000 0.242 225 G C 1.244 176.299 174.900 0.259 0.000 1.266 225 G CA -0.112 45.052 45.100 0.106 0.000 0.844 225 G HN 0.339 nan 8.290 nan 0.000 0.571 226 T N -1.426 113.224 114.554 0.160 0.000 2.942 226 T HA 0.084 4.436 4.350 0.003 0.000 0.265 226 T C 0.605 175.400 174.700 0.158 0.000 1.062 226 T CA 1.376 63.574 62.100 0.164 0.000 1.139 226 T CB -0.191 68.737 68.868 0.100 0.000 0.883 226 T HN 0.693 nan 8.240 nan 0.000 0.468 227 D N -1.764 118.723 120.400 0.144 0.000 2.921 227 D HA 0.186 4.828 4.640 0.003 0.000 0.329 227 D C 0.851 177.250 176.300 0.165 0.000 1.293 227 D CA -0.806 53.279 54.000 0.140 0.000 0.964 227 D CB -0.093 40.773 40.800 0.111 0.000 1.435 227 D HN -0.074 nan 8.370 nan 0.000 0.548 228 H N -0.238 118.862 119.070 0.050 0.000 2.293 228 H HA -0.006 4.552 4.556 0.003 0.000 0.300 228 H C 1.796 177.149 175.328 0.041 0.000 1.082 228 H CA 1.859 57.931 56.048 0.040 0.000 1.308 228 H CB 0.061 29.837 29.762 0.024 0.000 1.375 228 H HN 0.344 nan 8.280 nan 0.000 0.495 229 I N 0.460 121.154 120.570 0.208 0.000 2.179 229 I HA -0.268 3.904 4.170 0.003 0.000 0.242 229 I C 2.437 178.584 176.117 0.050 0.000 1.088 229 I CA 1.725 63.105 61.300 0.133 0.000 1.357 229 I CB -0.339 37.738 38.000 0.128 0.000 1.051 229 I HN 0.259 nan 8.210 nan 0.000 0.409 230 D N 0.342 120.775 120.400 0.055 0.000 2.123 230 D HA -0.272 4.370 4.640 0.003 0.000 0.196 230 D C 2.092 178.391 176.300 -0.001 0.000 0.992 230 D CA 1.349 55.367 54.000 0.030 0.000 0.833 230 D CB 0.022 40.853 40.800 0.051 0.000 0.954 230 D HN 0.148 nan 8.370 nan 0.000 0.455 231 Q N -0.234 119.567 119.800 0.001 0.000 2.061 231 Q HA -0.130 4.212 4.340 0.003 0.000 0.204 231 Q C 2.082 177.997 176.000 -0.142 0.000 0.984 231 Q CA 1.305 57.085 55.803 -0.038 0.000 0.846 231 Q CB -0.667 28.057 28.738 -0.023 0.000 0.902 231 Q HN 0.403 nan 8.270 nan 0.000 0.421 232 L N 0.320 121.450 121.223 -0.154 0.000 2.083 232 L HA -0.146 4.196 4.340 0.003 0.000 0.209 232 L C 1.931 178.718 176.870 -0.138 0.000 1.083 232 L CA 1.784 56.520 54.840 -0.173 0.000 0.752 232 L CB -0.283 41.703 42.059 -0.122 0.000 0.899 232 L HN 0.139 nan 8.230 nan 0.000 0.433 233 K N -0.789 119.560 120.400 -0.085 0.000 2.097 233 K HA -0.133 4.188 4.320 0.003 0.000 0.206 233 K C 2.036 178.594 176.600 -0.069 0.000 1.049 233 K CA 1.416 57.664 56.287 -0.064 0.000 0.933 233 K CB -0.281 32.199 32.500 -0.033 0.000 0.717 233 K HN 0.354 nan 8.250 nan 0.000 0.442 234 L N 0.710 121.885 121.223 -0.079 0.000 2.093 234 L HA -0.140 4.202 4.340 0.003 0.000 0.208 234 L C 2.380 179.170 176.870 -0.133 0.000 1.085 234 L CA 0.921 55.742 54.840 -0.032 0.000 0.755 234 L CB -0.396 41.689 42.059 0.043 0.000 0.904 234 L HN 0.145 nan 8.230 nan 0.000 0.435 235 I N -0.087 120.200 120.570 -0.471 0.000 2.179 235 I HA -0.315 3.857 4.170 0.003 0.000 0.242 235 I C 2.410 178.417 176.117 -0.183 0.000 1.088 235 I CA 1.413 62.259 61.300 -0.757 0.000 1.357 235 I CB -0.193 37.418 38.000 -0.647 0.000 1.051 235 I HN 0.214 nan 8.210 nan 0.000 0.409 236 L N 0.043 121.196 121.223 -0.117 0.000 2.131 236 L HA -0.174 4.168 4.340 0.003 0.000 0.210 236 L C 2.644 179.527 176.870 0.021 0.000 1.092 236 L CA 1.146 55.971 54.840 -0.026 0.000 0.759 236 L CB -0.553 41.479 42.059 -0.045 0.000 0.903 236 L HN 0.183 nan 8.230 nan 0.000 0.435 237 R N -0.448 120.062 120.500 0.017 0.000 2.115 237 R HA -0.156 4.186 4.340 0.003 0.000 0.230 237 R C 2.111 178.454 176.300 0.072 0.000 1.111 237 R CA 1.076 57.197 56.100 0.036 0.000 0.976 237 R CB -0.184 30.129 30.300 0.022 0.000 0.870 237 R HN 0.221 nan 8.270 nan 0.000 0.445 238 L N 0.161 121.463 121.223 0.133 0.000 2.071 238 L HA -0.052 4.289 4.340 0.003 0.000 0.201 238 L C 1.961 178.971 176.870 0.233 0.000 1.076 238 L CA 1.287 56.218 54.840 0.152 0.000 0.755 238 L CB -0.169 42.029 42.059 0.232 0.000 0.915 238 L HN 0.011 nan 8.230 nan 0.000 0.445 239 V N -1.543 118.539 119.914 0.279 0.000 3.541 239 V HA 0.468 4.590 4.120 0.003 0.000 0.267 239 V C 1.023 177.233 176.094 0.193 0.000 1.213 239 V CA 0.165 62.655 62.300 0.316 0.000 1.149 239 V CB -1.568 30.487 31.823 0.386 0.000 0.822 239 V HN 0.706 nan 8.190 nan 0.000 0.462 240 G N 1.095 109.974 108.800 0.130 0.000 2.787 240 G HA2 -0.116 3.846 3.960 0.003 0.000 0.685 240 G HA3 -0.116 3.846 3.960 0.003 0.000 0.685 240 G C -0.174 174.760 174.900 0.058 0.000 1.437 240 G CA -0.221 44.928 45.100 0.081 0.000 0.872 240 G HN 1.403 nan 8.290 nan 0.000 0.566 241 T N -0.041 114.534 114.554 0.034 0.000 2.860 241 T HA 0.555 4.906 4.350 0.003 0.000 0.299 241 T C -2.023 172.699 174.700 0.036 0.000 1.045 241 T CA -0.677 61.436 62.100 0.022 0.000 1.071 241 T CB 1.088 69.959 68.868 0.006 0.000 0.985 241 T HN 0.564 nan 8.240 nan 0.000 0.537 242 P HA 0.206 nan 4.420 nan 0.000 0.261 242 P C 0.672 178.001 177.300 0.048 0.000 1.173 242 P CA 0.258 63.391 63.100 0.055 0.000 0.760 242 P CB 0.007 31.754 31.700 0.078 0.000 0.783 243 G N 2.140 110.970 108.800 0.049 0.000 2.616 243 G HA2 0.314 4.276 3.960 0.003 0.000 0.268 243 G HA3 0.314 4.276 3.960 0.003 0.000 0.268 243 G C 1.194 176.120 174.900 0.044 0.000 1.213 243 G CA 0.004 45.129 45.100 0.041 0.000 0.926 243 G HN 0.498 nan 8.290 nan 0.000 0.523 244 A N -0.377 122.465 122.820 0.036 0.000 1.917 244 A HA -0.124 4.198 4.320 0.003 0.000 0.219 244 A C 2.164 179.773 177.584 0.042 0.000 1.182 244 A CA 2.405 54.463 52.037 0.035 0.000 0.633 244 A CB -0.567 18.449 19.000 0.027 0.000 0.819 244 A HN 0.677 nan 8.150 nan 0.000 0.448 245 E N -0.490 119.735 120.200 0.042 0.000 2.110 245 E HA -0.163 4.189 4.350 0.003 0.000 0.193 245 E C 1.762 178.399 176.600 0.062 0.000 0.988 245 E CA 1.275 57.703 56.400 0.046 0.000 0.804 245 E CB -0.353 29.371 29.700 0.040 0.000 0.745 245 E HN 0.431 nan 8.360 nan 0.000 0.458 246 L N 0.075 121.340 121.223 0.070 0.000 2.044 246 L HA -0.015 4.327 4.340 0.003 0.000 0.205 246 L C 2.103 179.048 176.870 0.125 0.000 1.075 246 L CA 1.521 56.420 54.840 0.098 0.000 0.747 246 L CB -0.666 41.447 42.059 0.091 0.000 0.903 246 L HN 0.253 nan 8.230 nan 0.000 0.435 247 L N -0.454 120.827 121.223 0.097 0.000 2.081 247 L HA -0.285 4.057 4.340 0.003 0.000 0.212 247 L C 2.482 179.394 176.870 0.070 0.000 1.080 247 L CA 1.598 56.489 54.840 0.085 0.000 0.754 247 L CB -0.663 41.430 42.059 0.056 0.000 0.893 247 L HN 0.276 nan 8.230 nan 0.000 0.433 248 K N 0.221 120.658 120.400 0.062 0.000 2.281 248 K HA -0.167 4.154 4.320 0.003 0.000 0.203 248 K C 1.690 178.326 176.600 0.060 0.000 1.046 248 K CA 1.097 57.414 56.287 0.050 0.000 0.938 248 K CB -0.041 32.486 32.500 0.045 0.000 0.737 248 K HN 0.358 nan 8.250 nan 0.000 0.458 249 K N 0.440 120.896 120.400 0.094 0.000 2.374 249 K HA 0.106 4.427 4.320 0.003 0.000 0.196 249 K C -0.090 176.581 176.600 0.117 0.000 1.023 249 K CA 0.014 56.372 56.287 0.118 0.000 1.103 249 K CB 0.468 33.067 32.500 0.164 0.000 0.848 249 K HN -0.003 nan 8.250 nan 0.000 0.528 250 I N 1.689 122.301 120.570 0.070 0.000 2.347 250 I HA -0.002 4.169 4.170 0.003 0.000 0.294 250 I C 1.441 177.501 176.117 -0.095 0.000 1.090 250 I CA 0.323 61.584 61.300 -0.065 0.000 1.314 250 I CB 0.506 38.455 38.000 -0.086 0.000 1.423 250 I HN -0.009 nan 8.210 nan 0.000 0.503 251 S N 4.191 119.816 115.700 -0.126 0.000 2.402 251 S HA -0.079 4.393 4.470 0.003 0.000 0.229 251 S C 1.168 175.701 174.600 -0.111 0.000 1.021 251 S CA 0.629 58.774 58.200 -0.091 0.000 0.974 251 S CB 0.160 63.317 63.200 -0.072 0.000 0.800 251 S HN 0.715 nan 8.310 nan 0.000 0.484 252 S N 0.860 116.453 115.700 -0.179 0.000 2.505 252 S HA 0.186 4.657 4.470 0.003 0.000 0.276 252 S C 0.804 175.339 174.600 -0.109 0.000 1.274 252 S CA -0.342 57.767 58.200 -0.152 0.000 1.053 252 S CB 1.166 64.240 63.200 -0.210 0.000 0.919 252 S HN 0.566 nan 8.310 nan 0.000 0.490 253 E N 3.748 123.906 120.200 -0.070 0.000 2.046 253 E HA -0.114 4.238 4.350 0.003 0.000 0.190 253 E C 1.947 178.528 176.600 -0.031 0.000 0.982 253 E CA 1.695 58.069 56.400 -0.043 0.000 0.800 253 E CB -0.243 29.439 29.700 -0.030 0.000 0.756 253 E HN 0.797 nan 8.360 nan 0.000 0.449 254 S N 0.286 115.966 115.700 -0.034 0.000 2.402 254 S HA -0.047 4.425 4.470 0.003 0.000 0.229 254 S C 2.196 176.804 174.600 0.013 0.000 1.021 254 S CA 0.803 58.997 58.200 -0.010 0.000 0.974 254 S CB -0.264 62.921 63.200 -0.024 0.000 0.800 254 S HN 0.377 nan 8.310 nan 0.000 0.484 255 A N 1.766 124.563 122.820 -0.037 0.000 2.014 255 A HA 0.120 4.442 4.320 0.003 0.000 0.218 255 A C 2.265 179.860 177.584 0.019 0.000 1.163 255 A CA 1.124 53.147 52.037 -0.023 0.000 0.652 255 A CB -0.582 18.313 19.000 -0.175 0.000 0.808 255 A HN 0.524 nan 8.150 nan 0.000 0.449 256 R N -0.193 120.296 120.500 -0.018 0.000 2.148 256 R HA -0.048 4.294 4.340 0.003 0.000 0.223 256 R C 2.062 178.375 176.300 0.022 0.000 1.088 256 R CA 1.324 57.422 56.100 -0.003 0.000 0.985 256 R CB -0.223 30.065 30.300 -0.020 0.000 0.880 256 R HN 0.731 nan 8.270 nan 0.000 0.451 257 N N -0.673 118.047 118.700 0.035 0.000 2.336 257 N HA -0.169 4.573 4.740 0.003 0.000 0.177 257 N C 1.503 177.034 175.510 0.035 0.000 1.018 257 N CA 0.415 53.483 53.050 0.030 0.000 0.878 257 N CB 0.008 38.514 38.487 0.031 0.000 0.997 257 N HN 0.191 nan 8.380 nan 0.000 0.433 258 Y N 1.565 121.856 120.300 -0.014 0.000 2.384 258 Y HA -0.128 4.424 4.550 0.003 0.000 0.289 258 Y C 1.879 177.782 175.900 0.005 0.000 1.152 258 Y CA 1.063 59.160 58.100 -0.005 0.000 1.258 258 Y CB -0.007 38.448 38.460 -0.008 0.000 0.979 258 Y HN 0.096 nan 8.280 nan 0.000 0.549 259 I N 0.155 120.689 120.570 -0.059 0.000 2.235 259 I HA -0.242 3.929 4.170 0.003 0.000 0.241 259 I C 2.416 178.473 176.117 -0.101 0.000 1.085 259 I CA 1.336 62.590 61.300 -0.075 0.000 1.378 259 I CB -1.583 36.438 38.000 0.036 0.000 1.076 259 I HN 0.263 nan 8.210 nan 0.000 0.415 260 Q N 0.347 120.113 119.800 -0.057 0.000 2.291 260 Q HA -0.108 4.234 4.340 0.003 0.000 0.205 260 Q C 2.093 178.049 176.000 -0.073 0.000 0.970 260 Q CA 1.146 56.921 55.803 -0.048 0.000 0.876 260 Q CB 0.172 28.898 28.738 -0.021 0.000 0.935 260 Q HN 0.343 nan 8.270 nan 0.000 0.455 261 S N 0.020 115.653 115.700 -0.112 0.000 2.481 261 S HA 0.060 4.531 4.470 0.003 0.000 0.231 261 S C 0.445 174.951 174.600 -0.157 0.000 0.996 261 S CA 0.147 58.275 58.200 -0.120 0.000 0.942 261 S CB 0.073 63.202 63.200 -0.118 0.000 0.768 261 S HN 0.265 nan 8.310 nan 0.000 0.520 262 L N 2.100 123.200 121.223 -0.205 0.000 2.371 262 L HA 0.200 4.542 4.340 0.003 0.000 0.272 262 L C 0.505 177.315 176.870 -0.101 0.000 1.124 262 L CA -0.496 54.235 54.840 -0.181 0.000 0.816 262 L CB 0.345 42.274 42.059 -0.216 0.000 1.129 262 L HN -0.055 nan 8.230 nan 0.000 0.448 263 T N 2.718 117.228 114.554 -0.073 0.000 2.849 263 T HA -0.092 4.259 4.350 0.003 0.000 0.289 263 T C 0.320 174.999 174.700 -0.036 0.000 1.010 263 T CA -0.075 61.998 62.100 -0.046 0.000 1.161 263 T CB 0.135 68.982 68.868 -0.034 0.000 0.989 263 T HN 0.415 nan 8.240 nan 0.000 0.523 264 Q N 3.700 123.485 119.800 -0.026 0.000 2.239 264 Q HA 0.009 4.351 4.340 0.003 0.000 0.286 264 Q C -0.717 175.279 176.000 -0.006 0.000 1.102 264 Q CA 0.663 56.458 55.803 -0.014 0.000 0.936 264 Q CB 0.210 28.943 28.738 -0.009 0.000 1.127 264 Q HN 0.528 nan 8.270 nan 0.000 0.380 265 M N 7.453 127.054 119.600 0.001 0.000 2.253 265 M HA 0.430 4.912 4.480 0.003 0.000 0.314 265 M C -2.332 173.983 176.300 0.026 0.000 1.019 265 M CA -2.120 53.187 55.300 0.011 0.000 0.932 265 M CB 1.815 34.422 32.600 0.012 0.000 1.606 265 M HN 0.349 nan 8.290 nan 0.000 0.430 266 P HA 0.224 nan 4.420 nan 0.000 0.282 266 P C -0.839 176.497 177.300 0.060 0.000 1.249 266 P CA -0.492 62.630 63.100 0.037 0.000 0.806 266 P CB 1.184 32.901 31.700 0.028 0.000 0.984 267 K N 3.818 124.261 120.400 0.072 0.000 2.416 267 K HA 0.151 4.473 4.320 0.003 0.000 0.283 267 K C 0.258 176.932 176.600 0.122 0.000 1.037 267 K CA -0.088 56.266 56.287 0.112 0.000 0.995 267 K CB 0.040 32.598 32.500 0.097 0.000 0.938 267 K HN 0.460 nan 8.250 nan 0.000 0.475 268 M N 3.196 122.904 119.600 0.180 0.000 2.242 268 M HA 0.086 4.568 4.480 0.003 0.000 0.344 268 M C 0.279 176.736 176.300 0.262 0.000 1.140 268 M CA -0.237 55.165 55.300 0.169 0.000 1.160 268 M CB 0.699 33.371 32.600 0.120 0.000 1.491 268 M HN 0.524 nan 8.290 nan 0.000 0.459 269 N N 2.220 121.026 118.700 0.176 0.000 2.401 269 N HA 0.156 4.898 4.740 0.003 0.000 0.255 269 N C 0.380 176.072 175.510 0.303 0.000 1.110 269 N CA 0.109 53.266 53.050 0.178 0.000 0.949 269 N CB 0.704 39.241 38.487 0.084 0.000 1.110 269 N HN 0.597 nan 8.380 nan 0.000 0.490 270 F N 1.167 121.149 119.950 0.053 0.000 2.202 270 F HA -0.246 4.283 4.527 0.004 0.000 0.301 270 F C 2.380 178.254 175.800 0.123 0.000 1.082 270 F CA 0.430 58.506 58.000 0.127 0.000 1.313 270 F CB 0.131 39.277 39.000 0.243 0.000 1.024 270 F HN 0.567 nan 8.300 nan 0.000 0.495 271 A N 0.348 123.320 122.820 0.253 0.000 1.972 271 A HA -0.198 4.124 4.320 0.003 0.000 0.219 271 A C 1.793 179.428 177.584 0.085 0.000 1.169 271 A CA 1.668 53.794 52.037 0.148 0.000 0.635 271 A CB -0.594 18.457 19.000 0.085 0.000 0.810 271 A HN 0.363 nan 8.150 nan 0.000 0.446 272 N N -0.467 118.267 118.700 0.057 0.000 2.398 272 N HA 0.035 4.776 4.740 0.003 0.000 0.188 272 N C 1.230 176.690 175.510 -0.085 0.000 1.122 272 N CA 0.943 53.990 53.050 -0.004 0.000 0.866 272 N CB 0.529 39.017 38.487 0.002 0.000 0.970 272 N HN 0.359 nan 8.380 nan 0.000 0.462 273 V N -0.441 119.378 119.914 -0.159 0.000 2.690 273 V HA 0.115 4.237 4.120 0.003 0.000 0.240 273 V C 0.382 176.128 176.094 -0.579 0.000 1.078 273 V CA 0.753 62.774 62.300 -0.465 0.000 1.102 273 V CB -0.155 31.190 31.823 -0.797 0.000 0.800 273 V HN 0.012 nan 8.190 nan 0.000 0.479 274 F N 1.308 121.215 119.950 -0.071 0.000 2.611 274 F HA 0.492 5.021 4.527 0.003 0.000 0.321 274 F C 0.172 175.947 175.800 -0.043 0.000 1.208 274 F CA -0.727 57.228 58.000 -0.074 0.000 1.249 274 F CB -0.677 38.272 39.000 -0.085 0.000 1.514 274 F HN -0.024 nan 8.300 nan 0.000 0.561 275 I N 1.523 122.117 120.570 0.039 0.000 2.752 275 I HA 0.171 4.342 4.170 0.003 0.000 0.289 275 I C 1.399 177.543 176.117 0.045 0.000 1.197 275 I CA 0.833 62.151 61.300 0.032 0.000 1.432 275 I CB -0.300 37.697 38.000 -0.004 0.000 1.359 275 I HN 0.710 nan 8.210 nan 0.000 0.571 276 G N 3.626 112.451 108.800 0.042 0.000 2.175 276 G HA2 -0.135 3.827 3.960 0.003 0.000 0.244 276 G HA3 -0.135 3.827 3.960 0.003 0.000 0.244 276 G C 0.349 175.273 174.900 0.040 0.000 0.982 276 G CA -0.090 45.031 45.100 0.035 0.000 0.641 276 G HN 1.068 nan 8.290 nan 0.000 0.527 277 A N -0.042 122.809 122.820 0.052 0.000 2.322 277 A HA 0.633 4.955 4.320 0.003 0.000 0.269 277 A C 0.646 178.236 177.584 0.011 0.000 1.094 277 A CA 0.222 52.278 52.037 0.031 0.000 0.807 277 A CB 0.388 19.401 19.000 0.022 0.000 1.047 277 A HN 0.771 nan 8.150 nan 0.000 0.487 278 N N 1.608 120.311 118.700 0.005 0.000 2.359 278 N HA 0.011 4.752 4.740 0.003 0.000 0.261 278 N C -1.811 173.677 175.510 -0.036 0.000 1.267 278 N CA -1.212 51.848 53.050 0.016 0.000 0.864 278 N CB 0.743 39.288 38.487 0.096 0.000 1.063 278 N HN 0.192 nan 8.380 nan 0.000 0.474 279 P HA -0.120 nan 4.420 nan 0.000 0.217 279 P C 1.397 178.674 177.300 -0.038 0.000 1.148 279 P CA 1.128 64.220 63.100 -0.013 0.000 0.828 279 P CB 0.243 31.948 31.700 0.008 0.000 0.783 280 L N -1.562 119.648 121.223 -0.021 0.000 2.141 280 L HA -0.113 4.229 4.340 0.003 0.000 0.209 280 L C 2.411 179.107 176.870 -0.289 0.000 1.094 280 L CA 1.260 56.108 54.840 0.014 0.000 0.763 280 L CB -0.995 41.164 42.059 0.168 0.000 0.908 280 L HN -0.035 nan 8.230 nan 0.000 0.437 281 A N -0.244 122.222 122.820 -0.590 0.000 1.898 281 A HA -0.116 4.206 4.320 0.003 0.000 0.216 281 A C 2.307 179.558 177.584 -0.554 0.000 1.181 281 A CA 1.486 52.906 52.037 -1.029 0.000 0.620 281 A CB -0.674 17.798 19.000 -0.880 0.000 0.819 281 A HN 0.176 nan 8.150 nan 0.000 0.442 282 V N 0.538 120.270 119.914 -0.303 0.000 2.343 282 V HA -0.263 3.859 4.120 0.003 0.000 0.247 282 V C 2.303 178.326 176.094 -0.119 0.000 1.051 282 V CA 2.459 64.673 62.300 -0.142 0.000 1.036 282 V CB -0.867 30.963 31.823 0.011 0.000 0.654 282 V HN 0.737 nan 8.190 nan 0.000 0.451 283 D N -0.155 120.176 120.400 -0.115 0.000 2.117 283 D HA -0.198 4.444 4.640 0.003 0.000 0.197 283 D C 1.973 178.190 176.300 -0.138 0.000 0.987 283 D CA 1.259 55.223 54.000 -0.060 0.000 0.829 283 D CB -0.108 40.737 40.800 0.076 0.000 0.961 283 D HN 0.274 nan 8.370 nan 0.000 0.460 284 L N 0.211 121.220 121.223 -0.356 0.000 2.046 284 L HA -0.042 4.300 4.340 0.003 0.000 0.208 284 L C 2.118 178.826 176.870 -0.269 0.000 1.077 284 L CA 1.455 55.988 54.840 -0.511 0.000 0.747 284 L CB -0.600 41.008 42.059 -0.752 0.000 0.896 284 L HN 0.211 nan 8.230 nan 0.000 0.432 285 L N -0.639 120.432 121.223 -0.252 0.000 2.042 285 L HA -0.221 4.121 4.340 0.003 0.000 0.210 285 L C 2.628 179.517 176.870 0.032 0.000 1.076 285 L CA 1.356 56.120 54.840 -0.127 0.000 0.749 285 L CB -0.704 41.236 42.059 -0.198 0.000 0.893 285 L HN 0.347 nan 8.230 nan 0.000 0.432 286 E N 0.335 120.469 120.200 -0.110 0.000 2.160 286 E HA -0.228 4.124 4.350 0.003 0.000 0.195 286 E C 2.032 178.528 176.600 -0.174 0.000 0.991 286 E CA 1.196 57.364 56.400 -0.387 0.000 0.810 286 E CB -0.033 29.398 29.700 -0.448 0.000 0.742 286 E HN 0.522 nan 8.360 nan 0.000 0.466 287 K N -0.462 119.881 120.400 -0.097 0.000 2.365 287 K HA 0.113 4.435 4.320 0.003 0.000 0.197 287 K C 1.987 178.593 176.600 0.010 0.000 1.042 287 K CA 0.414 56.682 56.287 -0.032 0.000 0.987 287 K CB 0.193 32.687 32.500 -0.010 0.000 0.779 287 K HN 0.074 nan 8.250 nan 0.000 0.484 288 M N -0.001 119.599 119.600 -0.001 0.000 2.552 288 M HA 0.074 4.556 4.480 0.003 0.000 0.264 288 M C 0.757 177.088 176.300 0.052 0.000 1.159 288 M CA 0.717 56.032 55.300 0.026 0.000 1.176 288 M CB 0.389 32.972 32.600 -0.028 0.000 1.327 288 M HN -0.041 nan 8.290 nan 0.000 0.481 289 L N 1.830 123.065 121.223 0.020 0.000 2.934 289 L HA 0.227 4.569 4.340 0.003 0.000 0.233 289 L C -0.687 176.350 176.870 0.278 0.000 1.358 289 L CA -0.572 54.242 54.840 -0.043 0.000 1.233 289 L CB -0.533 41.478 42.059 -0.080 0.000 1.594 289 L HN -0.037 nan 8.230 nan 0.000 0.439 290 V N 0.623 120.730 119.914 0.321 0.000 2.439 290 V HA 0.066 4.188 4.120 0.003 0.000 0.282 290 V C 1.114 177.415 176.094 0.346 0.000 1.039 290 V CA -0.506 61.957 62.300 0.271 0.000 0.913 290 V CB 2.339 34.246 31.823 0.140 0.000 0.983 290 V HN 0.340 nan 8.190 nan 0.000 0.460 291 L N 2.750 124.126 121.223 0.255 0.000 2.012 291 L HA -0.041 4.300 4.340 0.003 0.000 0.210 291 L C 1.288 178.133 176.870 -0.041 0.000 1.073 291 L CA 1.732 56.623 54.840 0.084 0.000 0.748 291 L CB -0.347 41.742 42.059 0.050 0.000 0.891 291 L HN 0.811 nan 8.230 nan 0.000 0.431 292 D N -1.311 119.091 120.400 0.004 0.000 2.344 292 D HA 0.003 4.645 4.640 0.003 0.000 0.253 292 D C 1.452 177.739 176.300 -0.022 0.000 1.255 292 D CA 0.733 54.713 54.000 -0.033 0.000 0.894 292 D CB 1.110 41.918 40.800 0.015 0.000 1.067 292 D HN 0.347 nan 8.370 nan 0.000 0.492 293 S N 2.837 118.483 115.700 -0.090 0.000 2.419 293 S HA -0.202 4.270 4.470 0.003 0.000 0.235 293 S C 1.172 175.773 174.600 0.002 0.000 1.019 293 S CA 0.810 58.984 58.200 -0.043 0.000 0.982 293 S CB 0.022 63.160 63.200 -0.104 0.000 0.789 293 S HN 0.462 nan 8.310 nan 0.000 0.490 294 D N 1.474 121.875 120.400 0.001 0.000 2.264 294 D HA 0.011 4.652 4.640 0.003 0.000 0.208 294 D C 1.476 177.796 176.300 0.033 0.000 0.966 294 D CA 0.822 54.835 54.000 0.023 0.000 0.864 294 D CB -0.056 40.762 40.800 0.030 0.000 0.933 294 D HN 0.415 nan 8.370 nan 0.000 0.499 295 K N 0.400 120.822 120.400 0.037 0.000 2.358 295 K HA 0.137 4.459 4.320 0.003 0.000 0.197 295 K C 0.609 177.242 176.600 0.055 0.000 1.025 295 K CA -0.238 56.075 56.287 0.043 0.000 1.104 295 K CB 0.838 33.362 32.500 0.040 0.000 0.855 295 K HN -0.009 nan 8.250 nan 0.000 0.531 296 R N 1.056 121.597 120.500 0.068 0.000 2.441 296 R HA 0.235 4.576 4.340 0.003 0.000 0.284 296 R C 0.206 176.552 176.300 0.077 0.000 1.070 296 R CA -0.240 55.913 56.100 0.087 0.000 1.047 296 R CB 0.573 30.945 30.300 0.120 0.000 1.016 296 R HN 0.064 nan 8.270 nan 0.000 0.477 297 I N 2.488 123.104 120.570 0.075 0.000 2.752 297 I HA -0.043 4.129 4.170 0.003 0.000 0.287 297 I C 0.525 176.694 176.117 0.088 0.000 1.188 297 I CA 0.454 61.800 61.300 0.077 0.000 1.427 297 I CB 0.750 38.795 38.000 0.075 0.000 1.365 297 I HN 0.769 nan 8.210 nan 0.000 0.585 298 T N 3.721 118.327 114.554 0.087 0.000 2.847 298 T HA 0.460 4.812 4.350 0.003 0.000 0.279 298 T C 1.067 175.825 174.700 0.097 0.000 0.984 298 T CA -0.173 61.987 62.100 0.100 0.000 0.988 298 T CB 1.538 70.459 68.868 0.089 0.000 1.040 298 T HN 0.713 nan 8.240 nan 0.000 0.528 299 A N 0.901 123.789 122.820 0.112 0.000 1.877 299 A HA 0.181 4.503 4.320 0.003 0.000 0.216 299 A C 2.663 180.256 177.584 0.015 0.000 1.186 299 A CA 1.903 53.962 52.037 0.035 0.000 0.620 299 A CB -1.609 17.380 19.000 -0.018 0.000 0.822 299 A HN 1.256 nan 8.150 nan 0.000 0.443 300 A N -0.750 122.098 122.820 0.046 0.000 1.902 300 A HA -0.229 4.093 4.320 0.003 0.000 0.217 300 A C 2.136 179.758 177.584 0.063 0.000 1.181 300 A CA 1.772 53.840 52.037 0.052 0.000 0.623 300 A CB -0.606 18.434 19.000 0.067 0.000 0.818 300 A HN 0.659 nan 8.150 nan 0.000 0.443 301 Q N -0.711 119.133 119.800 0.074 0.000 2.084 301 Q HA -0.074 4.268 4.340 0.003 0.000 0.202 301 Q C 2.433 178.503 176.000 0.116 0.000 0.978 301 Q CA 1.379 57.235 55.803 0.090 0.000 0.844 301 Q CB -0.405 28.388 28.738 0.091 0.000 0.898 301 Q HN 0.680 nan 8.270 nan 0.000 0.426 302 A N 0.896 123.786 122.820 0.117 0.000 1.940 302 A HA -0.173 4.149 4.320 0.003 0.000 0.219 302 A C 2.053 179.771 177.584 0.224 0.000 1.176 302 A CA 1.130 53.281 52.037 0.189 0.000 0.631 302 A CB -0.714 18.370 19.000 0.139 0.000 0.814 302 A HN 0.310 nan 8.150 nan 0.000 0.446 303 L N -1.054 120.182 121.223 0.021 0.000 2.131 303 L HA -0.183 4.159 4.340 0.003 0.000 0.210 303 L C 2.690 179.406 176.870 -0.257 0.000 1.092 303 L CA 1.000 55.782 54.840 -0.098 0.000 0.759 303 L CB -0.320 41.692 42.059 -0.078 0.000 0.903 303 L HN 0.441 nan 8.230 nan 0.000 0.435 304 A N -2.349 120.359 122.820 -0.188 0.000 2.251 304 A HA -0.040 4.281 4.320 0.003 0.000 0.209 304 A C 0.884 178.488 177.584 0.033 0.000 1.187 304 A CA -0.153 51.731 52.037 -0.256 0.000 0.823 304 A CB -0.637 18.351 19.000 -0.020 0.000 0.846 304 A HN 0.311 nan 8.150 nan 0.000 0.486 305 H N -0.011 119.127 119.070 0.114 0.000 2.815 305 H HA 0.303 4.861 4.556 0.003 0.000 0.350 305 H C 1.428 176.830 175.328 0.122 0.000 1.080 305 H CA 0.461 56.590 56.048 0.136 0.000 1.433 305 H CB 1.218 31.089 29.762 0.182 0.000 1.432 305 H HN 0.165 nan 8.280 nan 0.000 0.592 306 A N 5.053 127.749 122.820 -0.207 0.000 2.084 306 A HA -0.264 4.058 4.320 0.003 0.000 0.221 306 A C 1.939 179.587 177.584 0.106 0.000 1.161 306 A CA 1.346 53.355 52.037 -0.045 0.000 0.653 306 A CB -0.889 18.028 19.000 -0.138 0.000 0.802 306 A HN 0.846 nan 8.150 nan 0.000 0.457 307 Y N -0.451 119.901 120.300 0.087 0.000 2.256 307 Y HA -0.152 4.400 4.550 0.003 0.000 0.288 307 Y C 0.991 176.714 175.900 -0.295 0.000 1.155 307 Y CA 1.145 59.130 58.100 -0.192 0.000 1.203 307 Y CB -0.373 37.801 38.460 -0.477 0.000 0.980 307 Y HN 0.338 nan 8.280 nan 0.000 0.530 308 F N -1.115 118.918 119.950 0.140 0.000 2.668 308 F HA 0.370 4.898 4.527 0.003 0.000 0.297 308 F C 1.961 177.797 175.800 0.060 0.000 1.124 308 F CA 0.158 58.206 58.000 0.081 0.000 1.353 308 F CB -0.475 38.661 39.000 0.227 0.000 0.992 308 F HN 0.032 nan 8.300 nan 0.000 0.524 309 A N -0.004 122.897 122.820 0.135 0.000 1.948 309 A HA -0.278 4.044 4.320 0.003 0.000 0.220 309 A C 2.075 179.650 177.584 -0.014 0.000 1.177 309 A CA 1.744 53.831 52.037 0.084 0.000 0.636 309 A CB -0.390 18.628 19.000 0.029 0.000 0.815 309 A HN 0.332 nan 8.150 nan 0.000 0.449 310 Q N -2.385 117.332 119.800 -0.137 0.000 2.472 310 Q HA 0.089 4.431 4.340 0.003 0.000 0.208 310 Q C 0.676 176.277 176.000 -0.665 0.000 0.958 310 Q CA 0.994 56.562 55.803 -0.390 0.000 0.932 310 Q CB -0.157 28.270 28.738 -0.518 0.000 1.007 310 Q HN 0.889 nan 8.270 nan 0.000 0.508 311 Y N -3.035 117.155 120.300 -0.183 0.000 2.512 311 Y HA 0.166 4.718 4.550 0.003 0.000 0.268 311 Y C 0.430 176.033 175.900 -0.495 0.000 1.102 311 Y CA -0.609 57.219 58.100 -0.454 0.000 1.261 311 Y CB 0.343 38.319 38.460 -0.807 0.000 1.250 311 Y HN 0.004 nan 8.280 nan 0.000 0.506 312 H N 2.066 121.040 119.070 -0.159 0.000 3.070 312 H HA 0.152 4.710 4.556 0.003 0.000 0.313 312 H C -0.926 174.458 175.328 0.094 0.000 0.997 312 H CA 0.194 56.308 56.048 0.110 0.000 1.438 312 H CB 0.296 30.182 29.762 0.207 0.000 1.455 312 H HN 0.076 nan 8.280 nan 0.000 0.575 313 D N 6.889 127.263 120.400 -0.043 0.000 2.386 313 D HA 0.152 4.794 4.640 0.003 0.000 0.247 313 D C -2.141 174.037 176.300 -0.203 0.000 1.336 313 D CA -1.945 51.955 54.000 -0.167 0.000 0.976 313 D CB 1.544 42.343 40.800 -0.001 0.000 1.257 313 D HN 0.360 nan 8.370 nan 0.000 0.570 314 P HA -0.051 nan 4.420 nan 0.000 0.226 314 P C 0.194 177.477 177.300 -0.028 0.000 1.146 314 P CA 0.701 63.706 63.100 -0.158 0.000 0.773 314 P CB 0.607 32.224 31.700 -0.138 0.000 0.772 315 D N -0.778 119.601 120.400 -0.034 0.000 2.349 315 D HA 0.014 4.656 4.640 0.003 0.000 0.214 315 D C 0.343 176.654 176.300 0.018 0.000 1.063 315 D CA 0.553 54.553 54.000 -0.000 0.000 0.847 315 D CB 0.055 40.849 40.800 -0.009 0.000 0.933 315 D HN 0.156 nan 8.370 nan 0.000 0.513 316 D N 0.539 120.960 120.400 0.035 0.000 2.908 316 D HA 0.084 4.725 4.640 0.003 0.000 0.361 316 D C -0.687 175.664 176.300 0.085 0.000 1.416 316 D CA -0.104 53.926 54.000 0.050 0.000 0.796 316 D CB 0.094 40.924 40.800 0.050 0.000 1.185 316 D HN -0.124 nan 8.370 nan 0.000 0.451 317 E N 1.595 121.855 120.200 0.099 0.000 3.374 317 E HA 0.217 4.569 4.350 0.003 0.000 0.223 317 E C -2.384 174.304 176.600 0.147 0.000 1.210 317 E CA -1.543 54.935 56.400 0.130 0.000 0.987 317 E CB 1.435 31.220 29.700 0.142 0.000 1.322 317 E HN 0.247 nan 8.360 nan 0.000 0.404 318 P HA 0.002 nan 4.420 nan 0.000 0.270 318 P C -0.023 177.461 177.300 0.307 0.000 1.223 318 P CA -0.166 63.060 63.100 0.209 0.000 0.785 318 P CB 1.074 32.881 31.700 0.179 0.000 0.923 319 V N -1.925 118.121 119.914 0.219 0.000 2.994 319 V HA 0.872 4.993 4.120 0.003 0.000 0.318 319 V C 0.002 176.111 176.094 0.024 0.000 1.085 319 V CA -1.310 61.050 62.300 0.099 0.000 0.998 319 V CB 1.030 32.867 31.823 0.024 0.000 1.063 319 V HN 0.750 nan 8.190 nan 0.000 0.447 320 A N 0.780 123.371 122.820 -0.381 0.000 2.271 320 A HA 0.586 4.907 4.320 0.003 0.000 0.288 320 A C -0.067 177.479 177.584 -0.064 0.000 1.094 320 A CA -0.524 51.268 52.037 -0.408 0.000 0.828 320 A CB 0.077 18.556 19.000 -0.869 0.000 1.091 320 A HN 0.952 nan 8.150 nan 0.000 0.493 321 D N 1.209 121.635 120.400 0.043 0.000 2.357 321 D HA 0.311 4.952 4.640 0.003 0.000 0.242 321 D C -2.134 174.312 176.300 0.244 0.000 1.153 321 D CA -0.660 53.420 54.000 0.133 0.000 0.918 321 D CB 0.233 41.116 40.800 0.137 0.000 1.181 321 D HN 0.315 nan 8.370 nan 0.000 0.435 322 P HA -0.046 nan 4.420 nan 0.000 0.265 322 P C -0.863 176.526 177.300 0.148 0.000 1.193 322 P CA 0.001 63.182 63.100 0.134 0.000 0.765 322 P CB 0.148 31.898 31.700 0.084 0.000 0.823 323 Y N 2.873 123.079 120.300 -0.157 0.000 2.369 323 Y HA 0.244 4.796 4.550 0.003 0.000 0.337 323 Y C -0.076 175.732 175.900 -0.152 0.000 0.961 323 Y CA -1.371 56.494 58.100 -0.392 0.000 1.186 323 Y CB 0.582 38.713 38.460 -0.548 0.000 1.139 323 Y HN 0.259 nan 8.280 nan 0.000 0.494 324 D N 5.694 125.897 120.400 -0.328 0.000 2.359 324 D HA 0.033 4.675 4.640 0.003 0.000 0.250 324 D C -0.096 175.934 176.300 -0.449 0.000 1.264 324 D CA 0.127 53.965 54.000 -0.270 0.000 0.911 324 D CB 0.519 41.269 40.800 -0.084 0.000 1.056 324 D HN 0.813 nan 8.370 nan 0.000 0.499 325 Q N 1.426 120.967 119.800 -0.431 0.000 2.206 325 Q HA 0.121 4.463 4.340 0.003 0.000 0.265 325 Q C 0.773 176.571 176.000 -0.338 0.000 0.866 325 Q CA -0.419 55.114 55.803 -0.450 0.000 1.073 325 Q CB 0.159 28.570 28.738 -0.546 0.000 1.165 325 Q HN 0.271 nan 8.270 nan 0.000 0.465 326 S N 0.411 116.041 115.700 -0.116 0.000 2.469 326 S HA -0.179 4.293 4.470 0.003 0.000 0.238 326 S C 1.561 176.177 174.600 0.027 0.000 0.998 326 S CA 0.645 58.814 58.200 -0.052 0.000 0.957 326 S CB -0.841 62.362 63.200 0.006 0.000 0.764 326 S HN 0.654 nan 8.310 nan 0.000 0.514 327 F N 2.157 122.172 119.950 0.108 0.000 2.269 327 F HA 0.154 4.683 4.527 0.003 0.000 0.301 327 F C 2.024 177.989 175.800 0.275 0.000 1.082 327 F CA 0.859 59.016 58.000 0.262 0.000 1.360 327 F CB -0.678 38.611 39.000 0.483 0.000 1.041 327 F HN 0.038 nan 8.300 nan 0.000 0.512 328 E N 0.963 120.784 120.200 -0.632 0.000 2.160 328 E HA -0.150 4.202 4.350 0.003 0.000 0.195 328 E C 2.167 178.716 176.600 -0.085 0.000 0.991 328 E CA 1.426 57.561 56.400 -0.441 0.000 0.810 328 E CB -0.493 28.892 29.700 -0.524 0.000 0.742 328 E HN 0.504 nan 8.360 nan 0.000 0.466 329 S N 0.528 116.205 115.700 -0.039 0.000 2.562 329 S HA -0.010 4.462 4.470 0.003 0.000 0.221 329 S C 0.832 175.483 174.600 0.085 0.000 0.975 329 S CA -0.008 58.202 58.200 0.016 0.000 0.918 329 S CB 0.012 63.207 63.200 -0.009 0.000 0.772 329 S HN 0.249 nan 8.310 nan 0.000 0.531 330 R N 1.340 121.946 120.500 0.176 0.000 2.474 330 R HA 0.488 4.830 4.340 0.003 0.000 0.295 330 R C -1.693 174.792 176.300 0.309 0.000 0.980 330 R CA -0.701 55.514 56.100 0.193 0.000 0.934 330 R CB 0.697 31.073 30.300 0.126 0.000 1.101 330 R HN -0.096 nan 8.270 nan 0.000 0.469 331 D N 4.499 125.010 120.400 0.186 0.000 2.427 331 D HA 0.315 4.957 4.640 0.003 0.000 0.226 331 D C -0.179 176.178 176.300 0.095 0.000 1.076 331 D CA -0.219 53.910 54.000 0.215 0.000 0.849 331 D CB 1.483 42.362 40.800 0.130 0.000 1.052 331 D HN 0.380 nan 8.370 nan 0.000 0.515 332 L N 1.032 122.310 121.223 0.091 0.000 2.279 332 L HA 0.454 4.796 4.340 0.003 0.000 0.262 332 L C 0.011 176.830 176.870 -0.085 0.000 1.019 332 L CA -1.233 53.449 54.840 -0.264 0.000 0.823 332 L CB 1.394 42.856 42.059 -0.995 0.000 1.358 332 L HN 0.003 nan 8.230 nan 0.000 0.432 333 L N 0.983 122.121 121.223 -0.142 0.000 2.466 333 L HA 0.195 4.537 4.340 0.003 0.000 0.257 333 L C 1.452 178.356 176.870 0.057 0.000 1.189 333 L CA 0.373 55.205 54.840 -0.014 0.000 0.813 333 L CB 0.550 42.580 42.059 -0.049 0.000 1.118 333 L HN 0.623 nan 8.230 nan 0.000 0.471 334 I N 0.597 121.251 120.570 0.139 0.000 2.163 334 I HA -0.293 3.879 4.170 0.003 0.000 0.243 334 I C 1.636 177.801 176.117 0.081 0.000 1.085 334 I CA 1.287 62.707 61.300 0.201 0.000 1.347 334 I CB -0.056 38.034 38.000 0.150 0.000 1.044 334 I HN 0.648 nan 8.210 nan 0.000 0.408 335 D N 0.554 120.944 120.400 -0.017 0.000 2.218 335 D HA -0.157 4.485 4.640 0.003 0.000 0.204 335 D C 2.055 178.285 176.300 -0.118 0.000 0.976 335 D CA 1.064 55.011 54.000 -0.088 0.000 0.853 335 D CB -0.093 40.658 40.800 -0.082 0.000 0.939 335 D HN 0.488 nan 8.370 nan 0.000 0.481 336 E N -0.413 119.695 120.200 -0.153 0.000 2.046 336 E HA -0.125 4.226 4.350 0.003 0.000 0.190 336 E C 2.115 178.544 176.600 -0.285 0.000 0.982 336 E CA 0.568 56.809 56.400 -0.264 0.000 0.800 336 E CB -0.158 29.308 29.700 -0.389 0.000 0.756 336 E HN 0.388 nan 8.360 nan 0.000 0.449 337 W N 1.939 123.172 121.300 -0.112 0.000 2.363 337 W HA -0.182 4.479 4.660 0.003 0.000 0.296 337 W C 2.463 178.942 176.519 -0.068 0.000 1.212 337 W CA 1.202 58.471 57.345 -0.126 0.000 1.260 337 W CB 0.053 29.513 29.460 0.000 0.000 1.131 337 W HN 0.057 nan 8.180 nan 0.000 0.530 338 K N -0.316 120.108 120.400 0.040 0.000 2.155 338 K HA -0.100 4.222 4.320 0.003 0.000 0.203 338 K C 2.032 178.632 176.600 -0.001 0.000 1.052 338 K CA 1.792 57.893 56.287 -0.309 0.000 0.948 338 K CB -0.609 31.267 32.500 -1.040 0.000 0.728 338 K HN -0.076 nan 8.250 nan 0.000 0.448 339 S N 0.559 116.240 115.700 -0.033 0.000 2.371 339 S HA 0.026 4.498 4.470 0.003 0.000 0.224 339 S C 1.846 176.490 174.600 0.074 0.000 1.029 339 S CA 0.733 58.935 58.200 0.003 0.000 0.978 339 S CB -0.286 62.876 63.200 -0.064 0.000 0.833 339 S HN 0.397 nan 8.310 nan 0.000 0.466 340 L N 0.815 122.050 121.223 0.020 0.000 2.083 340 L HA -0.075 4.267 4.340 0.003 0.000 0.209 340 L C 2.711 179.766 176.870 0.308 0.000 1.083 340 L CA 1.477 56.348 54.840 0.051 0.000 0.752 340 L CB -0.952 40.931 42.059 -0.293 0.000 0.899 340 L HN 0.327 nan 8.230 nan 0.000 0.433 341 T N -1.534 113.267 114.554 0.411 0.000 2.777 341 T HA -0.224 4.128 4.350 0.003 0.000 0.266 341 T C 1.712 176.622 174.700 0.351 0.000 1.040 341 T CA 1.143 63.570 62.100 0.545 0.000 1.141 341 T CB -0.339 68.962 68.868 0.721 0.000 0.868 341 T HN 0.257 nan 8.240 nan 0.000 0.444 342 Y N 2.369 122.699 120.300 0.049 0.000 2.224 342 Y HA -0.159 4.393 4.550 0.003 0.000 0.289 342 Y C 2.004 177.805 175.900 -0.166 0.000 1.146 342 Y CA 1.191 59.048 58.100 -0.405 0.000 1.182 342 Y CB -0.423 37.679 38.460 -0.596 0.000 0.983 342 Y HN 0.135 nan 8.280 nan 0.000 0.524 343 D N -0.068 120.339 120.400 0.012 0.000 2.144 343 D HA -0.162 4.480 4.640 0.003 0.000 0.199 343 D C 1.987 178.277 176.300 -0.016 0.000 0.984 343 D CA 1.406 55.394 54.000 -0.021 0.000 0.834 343 D CB -0.117 40.721 40.800 0.064 0.000 0.955 343 D HN 0.443 nan 8.370 nan 0.000 0.465 344 E N 0.367 120.607 120.200 0.066 0.000 2.150 344 E HA -0.072 4.280 4.350 0.003 0.000 0.193 344 E C 2.414 179.052 176.600 0.062 0.000 0.985 344 E CA 0.207 56.658 56.400 0.086 0.000 0.814 344 E CB -0.087 29.679 29.700 0.111 0.000 0.752 344 E HN 0.179 nan 8.360 nan 0.000 0.466 345 V N 1.150 121.052 119.914 -0.021 0.000 2.358 345 V HA -0.225 3.897 4.120 0.003 0.000 0.246 345 V C 2.307 178.368 176.094 -0.054 0.000 1.047 345 V CA 1.200 63.474 62.300 -0.044 0.000 1.035 345 V CB -0.349 31.398 31.823 -0.128 0.000 0.658 345 V HN 0.129 nan 8.190 nan 0.000 0.452 346 I N 1.145 121.586 120.570 -0.214 0.000 2.315 346 I HA -0.162 4.010 4.170 0.003 0.000 0.248 346 I C 2.464 178.566 176.117 -0.025 0.000 1.117 346 I CA 1.856 63.055 61.300 -0.168 0.000 1.404 346 I CB -0.479 37.345 38.000 -0.294 0.000 1.071 346 I HN 0.426 nan 8.210 nan 0.000 0.419 347 S N -0.389 115.314 115.700 0.004 0.000 2.607 347 S HA -0.020 4.452 4.470 0.003 0.000 0.224 347 S C 0.808 175.447 174.600 0.065 0.000 0.969 347 S CA -0.386 57.833 58.200 0.032 0.000 0.927 347 S CB -1.013 62.208 63.200 0.034 0.000 0.772 347 S HN 0.222 nan 8.310 nan 0.000 0.533 348 F N 2.896 122.842 119.950 -0.006 0.000 2.543 348 F HA 0.428 4.957 4.527 0.003 0.000 0.375 348 F C -0.376 175.436 175.800 0.021 0.000 1.075 348 F CA -0.506 57.504 58.000 0.016 0.000 1.225 348 F CB 0.679 39.695 39.000 0.027 0.000 1.099 348 F HN -0.081 nan 8.300 nan 0.000 0.561 349 V N 8.715 128.067 119.914 -0.936 0.000 2.384 349 V HA 0.347 4.469 4.120 0.003 0.000 0.287 349 V C -1.877 173.575 176.094 -1.070 0.000 1.020 349 V CA -1.680 60.212 62.300 -0.680 0.000 0.850 349 V CB 1.182 32.794 31.823 -0.351 0.000 0.987 349 V HN 0.681 nan 8.190 nan 0.000 0.436 350 P HA 0.318 nan 4.420 nan 0.000 0.272 350 P C -2.643 174.580 177.300 -0.128 0.000 1.230 350 P CA -1.191 61.786 63.100 -0.205 0.000 0.788 350 P CB 0.047 31.805 31.700 0.097 0.000 0.949 351 P HA 0.152 nan 4.420 nan 0.000 0.271 351 P C -1.743 175.554 177.300 -0.004 0.000 1.244 351 P CA -0.672 62.428 63.100 -0.000 0.000 0.793 351 P CB -1.197 30.533 31.700 0.050 0.000 0.984 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 352 P CB 0.000 31.698 31.700 -0.003 0.000 0.726