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 1qbg_1_D DATA FIRST_RESID 2 DATA SEQUENCE VRRALIVLAH SERTSFNYAM KEAAAAALKK KGWEVVESDL YAMNFNPIIS DATA SEQUENCE RKDITGKLKD PANFQYPAES VLAYKEGHLS PDIVAEQKKL EAADLVIFQF DATA SEQUENCE PLQWFGVPAI LKGWFERVFI GEFAYTYAAM YDKGPFRSKK AVLSITTGGS DATA SEQUENCE GSMYSLQGIH GDMNVILWPI QSGILHFCGF QVLEPQLTYS IGHTPADARI DATA SEQUENCE QILEGWKKRL ENIWDETPLY FAPSSLFDLN FQAGFLMKKE VQDEEKNKKF DATA SEQUENCE GLSVGHHLGK SIPTDNQIKA RK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.557 176.094 -0.895 0.000 1.182 2 V CA 0.000 61.621 62.300 -1.132 0.000 1.235 2 V CB 0.000 31.059 31.823 -1.274 0.000 1.184 3 R N -1.187 118.458 120.500 -1.426 0.000 3.405 3 R HA -0.135 4.204 4.340 -0.003 0.000 0.458 3 R C 0.373 176.426 176.300 -0.413 0.000 0.589 3 R CA 1.530 57.020 56.100 -1.016 0.000 1.480 3 R CB -0.745 29.215 30.300 -0.567 0.000 2.107 3 R HN 0.822 nan 8.270 nan 0.000 0.379 4 R N 0.489 120.877 120.500 -0.186 0.000 2.337 4 R HA 0.644 4.983 4.340 -0.003 0.000 0.319 4 R C -0.587 175.887 176.300 0.289 0.000 0.954 4 R CA 0.297 56.451 56.100 0.091 0.000 0.840 4 R CB 1.881 32.191 30.300 0.016 0.000 1.164 4 R HN 0.236 nan 8.270 nan 0.000 0.472 5 A N 3.145 126.156 122.820 0.319 0.000 2.356 5 A HA 0.718 5.036 4.320 -0.003 0.000 0.323 5 A C -1.557 176.062 177.584 0.058 0.000 1.119 5 A CA -0.646 51.497 52.037 0.177 0.000 0.790 5 A CB 1.355 20.363 19.000 0.013 0.000 1.273 5 A HN 0.532 nan 8.150 nan 0.000 0.452 6 L N 1.808 123.030 121.223 -0.001 0.000 2.409 6 L HA 0.719 5.057 4.340 -0.003 0.000 0.272 6 L C -1.427 175.345 176.870 -0.164 0.000 0.980 6 L CA -0.186 54.621 54.840 -0.055 0.000 0.826 6 L CB 1.292 43.340 42.059 -0.018 0.000 1.268 6 L HN 0.559 nan 8.230 nan 0.000 0.407 7 I N 6.055 126.520 120.570 -0.175 0.000 2.354 7 I HA 0.367 4.536 4.170 -0.003 0.000 0.286 7 I C -0.678 175.267 176.117 -0.286 0.000 1.007 7 I CA -0.887 60.278 61.300 -0.224 0.000 1.167 7 I CB 1.714 39.621 38.000 -0.155 0.000 1.320 7 I HN 0.288 nan 8.210 nan 0.000 0.458 8 V N 7.188 126.831 119.914 -0.452 0.000 2.348 8 V HA 0.261 4.379 4.120 -0.003 0.000 0.270 8 V C -0.061 175.860 176.094 -0.288 0.000 1.037 8 V CA -0.491 61.496 62.300 -0.522 0.000 0.872 8 V CB 1.276 32.529 31.823 -0.951 0.000 1.002 8 V HN 0.432 nan 8.190 nan 0.000 0.464 9 L N 5.011 126.125 121.223 -0.181 0.000 2.322 9 L HA 0.839 5.178 4.340 -0.003 0.000 0.279 9 L C 0.429 177.313 176.870 0.024 0.000 1.036 9 L CA -0.008 54.814 54.840 -0.030 0.000 0.807 9 L CB 1.615 43.683 42.059 0.014 0.000 1.226 9 L HN 0.634 nan 8.230 nan 0.000 0.433 10 A N 4.504 127.408 122.820 0.139 0.000 3.248 10 A HA 0.446 4.765 4.320 -0.003 0.000 0.315 10 A C -0.866 176.899 177.584 0.303 0.000 0.974 10 A CA -0.333 51.824 52.037 0.202 0.000 0.939 10 A CB -0.600 18.462 19.000 0.104 0.000 1.061 10 A HN 0.752 nan 8.150 nan 0.000 0.481 11 H N 0.279 119.456 119.070 0.178 0.000 2.954 11 H HA 0.305 4.859 4.556 -0.002 0.000 0.361 11 H C 0.841 175.981 175.328 -0.312 0.000 1.122 11 H CA 0.339 56.356 56.048 -0.051 0.000 1.217 11 H CB 2.536 32.301 29.762 0.005 0.000 1.776 11 H HN 0.391 nan 8.280 nan 0.000 0.533 12 S N 2.720 117.963 115.700 -0.761 0.000 2.395 12 S HA 0.003 4.472 4.470 -0.003 0.000 0.225 12 S C 0.375 174.874 174.600 -0.168 0.000 1.027 12 S CA 0.200 57.959 58.200 -0.736 0.000 0.965 12 S CB 0.272 62.872 63.200 -1.001 0.000 0.812 12 S HN 0.499 nan 8.310 nan 0.000 0.482 13 E N 1.254 121.502 120.200 0.081 0.000 2.331 13 E HA 0.368 4.717 4.350 -0.003 0.000 0.272 13 E C 0.232 176.727 176.600 -0.175 0.000 1.036 13 E CA -0.242 56.145 56.400 -0.021 0.000 0.864 13 E CB 0.937 30.663 29.700 0.043 0.000 1.035 13 E HN 0.191 nan 8.360 nan 0.000 0.408 14 R N 0.076 120.369 120.500 -0.345 0.000 2.300 14 R HA 0.014 4.352 4.340 -0.003 0.000 0.199 14 R C 1.530 177.619 176.300 -0.352 0.000 0.920 14 R CA 0.701 56.354 56.100 -0.745 0.000 1.046 14 R CB 0.114 29.904 30.300 -0.851 0.000 0.984 14 R HN 0.567 nan 8.270 nan 0.000 0.493 15 T N -2.649 111.793 114.554 -0.186 0.000 3.086 15 T HA 0.138 4.486 4.350 -0.003 0.000 0.250 15 T C 0.740 175.401 174.700 -0.065 0.000 1.074 15 T CA -0.130 61.917 62.100 -0.088 0.000 0.988 15 T CB 0.003 68.832 68.868 -0.065 0.000 0.988 15 T HN 0.064 nan 8.240 nan 0.000 0.530 16 S N 0.063 115.682 115.700 -0.135 0.000 2.652 16 S HA 0.480 4.948 4.470 -0.003 0.000 0.270 16 S C 0.590 175.136 174.600 -0.090 0.000 1.243 16 S CA -0.860 57.224 58.200 -0.194 0.000 0.999 16 S CB 0.622 63.393 63.200 -0.715 0.000 0.973 16 S HN 0.111 nan 8.310 nan 0.000 0.544 17 F N 1.599 121.439 119.950 -0.183 0.000 2.293 17 F HA 0.001 4.527 4.527 -0.003 0.000 0.300 17 F C 2.192 177.902 175.800 -0.151 0.000 1.086 17 F CA 1.294 59.215 58.000 -0.132 0.000 1.375 17 F CB -0.416 38.512 39.000 -0.121 0.000 1.045 17 F HN 0.657 nan 8.300 nan 0.000 0.516 18 N N -0.781 117.841 118.700 -0.130 0.000 2.120 18 N HA -0.258 4.481 4.740 -0.003 0.000 0.188 18 N C 1.833 177.244 175.510 -0.165 0.000 1.024 18 N CA 1.406 54.364 53.050 -0.153 0.000 0.852 18 N CB -0.527 37.905 38.487 -0.092 0.000 1.003 18 N HN 0.376 nan 8.380 nan 0.000 0.424 19 Y N 1.652 121.788 120.300 -0.274 0.000 2.242 19 Y HA -0.062 4.486 4.550 -0.002 0.000 0.291 19 Y C 2.342 178.121 175.900 -0.202 0.000 1.137 19 Y CA 1.306 59.291 58.100 -0.192 0.000 1.181 19 Y CB -0.352 38.004 38.460 -0.174 0.000 0.989 19 Y HN 0.040 nan 8.280 nan 0.000 0.527 20 A N 0.065 122.763 122.820 -0.203 0.000 1.902 20 A HA -0.198 4.121 4.320 -0.003 0.000 0.217 20 A C 2.233 179.578 177.584 -0.399 0.000 1.181 20 A CA 1.898 53.746 52.037 -0.315 0.000 0.623 20 A CB -0.649 18.092 19.000 -0.433 0.000 0.818 20 A HN 0.469 nan 8.150 nan 0.000 0.443 21 M N -0.704 118.605 119.600 -0.485 0.000 2.229 21 M HA -0.087 4.391 4.480 -0.003 0.000 0.264 21 M C 2.149 178.400 176.300 -0.082 0.000 1.063 21 M CA 1.329 56.444 55.300 -0.309 0.000 1.114 21 M CB -0.659 31.690 32.600 -0.417 0.000 1.387 21 M HN 0.420 nan 8.290 nan 0.000 0.420 22 K N 0.678 120.955 120.400 -0.205 0.000 2.062 22 K HA -0.135 4.184 4.320 -0.003 0.000 0.205 22 K C 1.604 178.054 176.600 -0.251 0.000 1.051 22 K CA 1.178 57.345 56.287 -0.200 0.000 0.941 22 K CB 0.050 32.367 32.500 -0.306 0.000 0.719 22 K HN 0.236 nan 8.250 nan 0.000 0.440 23 E N 0.351 120.336 120.200 -0.359 0.000 2.152 23 E HA -0.090 4.258 4.350 -0.003 0.000 0.192 23 E C 1.871 178.363 176.600 -0.180 0.000 0.983 23 E CA 0.918 57.142 56.400 -0.294 0.000 0.818 23 E CB -0.078 29.438 29.700 -0.307 0.000 0.758 23 E HN 0.360 nan 8.360 nan 0.000 0.467 24 A N 1.403 124.138 122.820 -0.143 0.000 1.930 24 A HA -0.045 4.274 4.320 -0.003 0.000 0.217 24 A C 2.400 179.882 177.584 -0.169 0.000 1.175 24 A CA 1.799 53.773 52.037 -0.104 0.000 0.627 24 A CB -0.444 18.545 19.000 -0.018 0.000 0.815 24 A HN 0.256 nan 8.150 nan 0.000 0.443 25 A N -0.060 122.660 122.820 -0.167 0.000 1.898 25 A HA 0.188 4.507 4.320 -0.003 0.000 0.216 25 A C 2.513 179.929 177.584 -0.279 0.000 1.181 25 A CA 2.009 53.847 52.037 -0.331 0.000 0.620 25 A CB -1.042 17.858 19.000 -0.167 0.000 0.819 25 A HN 1.028 nan 8.150 nan 0.000 0.442 26 A N -0.052 122.651 122.820 -0.195 0.000 1.908 26 A HA 0.125 4.444 4.320 -0.003 0.000 0.218 26 A C 2.517 180.019 177.584 -0.137 0.000 1.181 26 A CA 2.252 54.194 52.037 -0.159 0.000 0.627 26 A CB -1.068 17.852 19.000 -0.134 0.000 0.818 26 A HN 1.046 nan 8.150 nan 0.000 0.445 27 A N -0.090 122.650 122.820 -0.134 0.000 1.858 27 A HA 0.132 4.450 4.320 -0.003 0.000 0.216 27 A C 2.565 180.083 177.584 -0.111 0.000 1.190 27 A CA 2.380 54.356 52.037 -0.103 0.000 0.617 27 A CB -1.227 17.717 19.000 -0.094 0.000 0.827 27 A HN 1.124 nan 8.150 nan 0.000 0.443 28 A N -0.667 122.055 122.820 -0.165 0.000 1.865 28 A HA -0.083 4.235 4.320 -0.003 0.000 0.217 28 A C 2.059 179.544 177.584 -0.165 0.000 1.191 28 A CA 1.901 53.831 52.037 -0.179 0.000 0.623 28 A CB -0.700 18.134 19.000 -0.277 0.000 0.826 28 A HN 0.412 nan 8.150 nan 0.000 0.444 29 L N -0.272 120.803 121.223 -0.247 0.000 2.042 29 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 29 L C 2.427 179.329 176.870 0.053 0.000 1.076 29 L CA 2.128 56.813 54.840 -0.257 0.000 0.749 29 L CB -0.605 41.199 42.059 -0.425 0.000 0.893 29 L HN 0.355 nan 8.230 nan 0.000 0.432 30 K N -0.616 119.789 120.400 0.008 0.000 2.057 30 K HA -0.172 4.146 4.320 -0.003 0.000 0.207 30 K C 2.064 178.691 176.600 0.045 0.000 1.049 30 K CA 1.212 57.526 56.287 0.045 0.000 0.931 30 K CB -0.132 32.368 32.500 0.000 0.000 0.714 30 K HN 0.220 nan 8.250 nan 0.000 0.440 31 K N 0.530 120.939 120.400 0.014 0.000 2.280 31 K HA -0.086 4.233 4.320 -0.003 0.000 0.202 31 K C 1.411 178.035 176.600 0.040 0.000 1.047 31 K CA 0.871 57.165 56.287 0.011 0.000 0.942 31 K CB 0.185 32.677 32.500 -0.013 0.000 0.739 31 K HN -0.045 nan 8.250 nan 0.000 0.457 32 K N -0.514 119.945 120.400 0.098 0.000 2.374 32 K HA 0.069 4.388 4.320 -0.003 0.000 0.196 32 K C 0.564 177.239 176.600 0.125 0.000 1.023 32 K CA 0.509 56.885 56.287 0.148 0.000 1.103 32 K CB 1.141 33.800 32.500 0.266 0.000 0.848 32 K HN 0.331 nan 8.250 nan 0.000 0.528 33 G N 1.311 110.168 108.800 0.095 0.000 2.165 33 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.226 33 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.226 33 G C -0.690 174.184 174.900 -0.043 0.000 1.035 33 G CA -0.338 44.761 45.100 -0.001 0.000 0.744 33 G HN 0.169 nan 8.290 nan 0.000 0.501 34 W N 0.306 121.555 121.300 -0.084 0.000 2.438 34 W HA 0.594 5.253 4.660 -0.003 0.000 0.324 34 W C 0.601 177.073 176.519 -0.079 0.000 1.119 34 W CA -0.737 56.550 57.345 -0.095 0.000 1.221 34 W CB 1.010 30.408 29.460 -0.103 0.000 1.253 34 W HN 0.232 nan 8.180 nan 0.000 0.555 35 E N 2.479 122.770 120.200 0.152 0.000 2.089 35 E HA 0.306 4.654 4.350 -0.003 0.000 0.284 35 E C -1.208 175.463 176.600 0.117 0.000 1.023 35 E CA -0.256 56.194 56.400 0.084 0.000 0.819 35 E CB 0.630 30.345 29.700 0.025 0.000 1.076 35 E HN 0.226 nan 8.360 nan 0.000 0.396 36 V N 5.709 125.667 119.914 0.073 0.000 2.350 36 V HA 0.231 4.349 4.120 -0.003 0.000 0.276 36 V C 0.043 176.145 176.094 0.013 0.000 1.028 36 V CA -0.680 61.640 62.300 0.034 0.000 0.860 36 V CB 1.261 33.077 31.823 -0.011 0.000 0.990 36 V HN 0.473 nan 8.190 nan 0.000 0.453 37 V N 4.811 124.732 119.914 0.013 0.000 2.547 37 V HA 0.515 4.633 4.120 -0.003 0.000 0.299 37 V C 0.017 176.099 176.094 -0.020 0.000 1.040 37 V CA -0.606 61.700 62.300 0.010 0.000 0.913 37 V CB 2.062 33.904 31.823 0.032 0.000 0.992 37 V HN 0.918 nan 8.190 nan 0.000 0.449 38 E N 1.131 121.320 120.200 -0.019 0.000 2.299 38 E HA 0.669 5.017 4.350 -0.003 0.000 0.260 38 E C -0.995 175.579 176.600 -0.044 0.000 0.944 38 E CA -0.607 55.763 56.400 -0.049 0.000 0.815 38 E CB 2.090 31.764 29.700 -0.042 0.000 1.252 38 E HN 0.527 nan 8.360 nan 0.000 0.418 39 S N 1.276 116.919 115.700 -0.095 0.000 2.440 39 S HA 0.053 4.521 4.470 -0.003 0.000 0.142 39 S C -1.434 173.082 174.600 -0.140 0.000 1.578 39 S CA -0.539 57.591 58.200 -0.117 0.000 1.260 39 S CB 0.256 63.325 63.200 -0.218 0.000 1.407 39 S HN 0.426 nan 8.310 nan 0.000 0.392 40 D N 3.418 123.798 120.400 -0.034 0.000 2.498 40 D HA 0.137 4.776 4.640 -0.003 0.000 0.229 40 D C 1.538 177.865 176.300 0.045 0.000 1.188 40 D CA -0.200 53.817 54.000 0.028 0.000 1.028 40 D CB 0.097 40.958 40.800 0.102 0.000 1.087 40 D HN 0.452 nan 8.370 nan 0.000 0.510 41 L N 2.442 123.641 121.223 -0.039 0.000 2.034 41 L HA -0.301 4.037 4.340 -0.003 0.000 0.217 41 L C 1.724 178.633 176.870 0.064 0.000 1.077 41 L CA 1.458 56.273 54.840 -0.042 0.000 0.769 41 L CB -0.596 41.349 42.059 -0.189 0.000 0.890 41 L HN 0.458 nan 8.230 nan 0.000 0.435 42 Y N -0.403 119.929 120.300 0.053 0.000 2.242 42 Y HA -0.159 4.390 4.550 -0.003 0.000 0.291 42 Y C 2.616 178.556 175.900 0.067 0.000 1.137 42 Y CA 1.262 59.401 58.100 0.064 0.000 1.181 42 Y CB -0.355 38.135 38.460 0.050 0.000 0.989 42 Y HN 0.125 nan 8.280 nan 0.000 0.527 43 A N -0.308 122.645 122.820 0.223 0.000 1.969 43 A HA -0.148 4.171 4.320 -0.003 0.000 0.218 43 A C 1.970 179.627 177.584 0.122 0.000 1.169 43 A CA 1.535 53.660 52.037 0.147 0.000 0.635 43 A CB -0.678 18.397 19.000 0.125 0.000 0.810 43 A HN 0.471 nan 8.150 nan 0.000 0.445 44 M N -1.285 118.395 119.600 0.133 0.000 2.561 44 M HA 0.115 4.593 4.480 -0.003 0.000 0.238 44 M C 0.641 177.023 176.300 0.137 0.000 1.131 44 M CA 0.318 55.701 55.300 0.139 0.000 1.046 44 M CB -0.234 32.474 32.600 0.181 0.000 1.532 44 M HN 0.377 nan 8.290 nan 0.000 0.497 45 N N 1.267 120.038 118.700 0.119 0.000 2.727 45 N HA -0.223 4.516 4.740 -0.003 0.000 0.249 45 N C -0.709 174.847 175.510 0.077 0.000 1.048 45 N CA 0.193 53.287 53.050 0.074 0.000 0.714 45 N CB -1.307 37.210 38.487 0.050 0.000 0.959 45 N HN 0.381 nan 8.380 nan 0.000 0.544 46 F N 1.333 121.267 119.950 -0.027 0.000 2.607 46 F HA 0.096 4.623 4.527 -0.001 0.000 0.374 46 F C 1.171 176.952 175.800 -0.032 0.000 1.104 46 F CA 0.140 58.137 58.000 -0.005 0.000 1.296 46 F CB 0.327 39.344 39.000 0.029 0.000 1.085 46 F HN 0.256 nan 8.300 nan 0.000 0.584 47 N N 7.571 125.854 118.700 -0.695 0.000 2.414 47 N HA 0.227 4.966 4.740 -0.003 0.000 0.256 47 N C -2.038 173.207 175.510 -0.442 0.000 1.029 47 N CA -1.680 51.104 53.050 -0.444 0.000 0.948 47 N CB 1.341 39.601 38.487 -0.377 0.000 1.102 47 N HN 0.330 nan 8.380 nan 0.000 0.496 48 P HA 0.108 nan 4.420 nan 0.000 0.245 48 P C 0.084 177.386 177.300 0.003 0.000 1.203 48 P CA 0.256 63.399 63.100 0.072 0.000 0.792 48 P CB 0.418 32.174 31.700 0.093 0.000 0.997 49 I N 2.970 123.508 120.570 -0.052 0.000 2.396 49 I HA 0.145 4.314 4.170 -0.003 0.000 0.289 49 I C 1.244 177.322 176.117 -0.064 0.000 1.056 49 I CA -1.599 59.669 61.300 -0.054 0.000 1.365 49 I CB -0.056 37.913 38.000 -0.051 0.000 1.407 49 I HN -0.082 nan 8.210 nan 0.000 0.509 50 I N 3.149 123.660 120.570 -0.098 0.000 2.575 50 I HA 0.608 4.777 4.170 -0.003 0.000 0.285 50 I C 0.343 176.437 176.117 -0.039 0.000 1.085 50 I CA 0.328 61.542 61.300 -0.144 0.000 1.403 50 I CB 1.410 39.071 38.000 -0.566 0.000 1.409 50 I HN 0.556 nan 8.210 nan 0.000 0.557 51 S N 2.708 118.509 115.700 0.168 0.000 2.636 51 S HA 0.350 4.819 4.470 -0.003 0.000 0.266 51 S C 0.552 175.256 174.600 0.173 0.000 1.147 51 S CA -0.960 57.327 58.200 0.145 0.000 0.815 51 S CB 1.486 64.688 63.200 0.004 0.000 1.119 51 S HN 0.817 nan 8.310 nan 0.000 0.470 52 R N 1.238 121.608 120.500 -0.217 0.000 2.241 52 R HA -0.008 4.331 4.340 -0.003 0.000 0.224 52 R C 0.978 177.180 176.300 -0.163 0.000 1.101 52 R CA 0.729 56.520 56.100 -0.515 0.000 0.995 52 R CB -0.366 29.394 30.300 -0.899 0.000 0.870 52 R HN 0.325 nan 8.270 nan 0.000 0.463 53 K N 1.177 121.528 120.400 -0.082 0.000 2.283 53 K HA -0.072 4.247 4.320 -0.003 0.000 0.202 53 K C 1.073 177.674 176.600 0.002 0.000 1.048 53 K CA 0.829 57.089 56.287 -0.046 0.000 0.948 53 K CB -0.053 32.419 32.500 -0.046 0.000 0.742 53 K HN 0.206 nan 8.250 nan 0.000 0.458 54 D N 0.844 121.284 120.400 0.066 0.000 2.309 54 D HA -0.079 4.560 4.640 -0.003 0.000 0.212 54 D C 0.258 176.590 176.300 0.053 0.000 0.968 54 D CA 0.740 54.795 54.000 0.090 0.000 0.882 54 D CB -0.035 40.899 40.800 0.225 0.000 0.918 54 D HN 0.153 nan 8.370 nan 0.000 0.503 55 I N 0.824 121.417 120.570 0.039 0.000 2.306 55 I HA 0.044 4.213 4.170 -0.003 0.000 0.288 55 I C 0.532 176.653 176.117 0.007 0.000 1.036 55 I CA -0.256 61.065 61.300 0.034 0.000 1.221 55 I CB 1.376 39.412 38.000 0.060 0.000 1.385 55 I HN -0.255 nan 8.210 nan 0.000 0.472 56 T N 2.490 117.056 114.554 0.020 0.000 3.945 56 T HA 0.738 5.086 4.350 -0.003 0.000 0.306 56 T C 0.346 175.000 174.700 -0.077 0.000 1.475 56 T CA -0.227 61.868 62.100 -0.008 0.000 1.177 56 T CB -0.361 68.521 68.868 0.024 0.000 1.272 56 T HN 0.863 nan 8.240 nan 0.000 0.930 57 G N 1.455 110.176 108.800 -0.132 0.000 2.356 57 G HA2 0.313 4.272 3.960 -0.003 0.000 0.281 57 G HA3 0.313 4.272 3.960 -0.003 0.000 0.281 57 G C -1.627 173.170 174.900 -0.171 0.000 1.246 57 G CA -1.133 43.810 45.100 -0.262 0.000 0.889 57 G HN 0.405 nan 8.290 nan 0.000 0.486 58 K N 0.364 120.650 120.400 -0.190 0.000 2.249 58 K HA 0.479 4.798 4.320 -0.003 0.000 0.280 58 K C -0.307 176.266 176.600 -0.045 0.000 1.033 58 K CA -0.232 55.998 56.287 -0.094 0.000 0.946 58 K CB 1.313 33.764 32.500 -0.081 0.000 1.005 58 K HN 0.302 nan 8.250 nan 0.000 0.469 59 L N 3.168 124.393 121.223 0.003 0.000 2.326 59 L HA 0.189 4.527 4.340 -0.003 0.000 0.278 59 L C 1.736 178.633 176.870 0.045 0.000 1.092 59 L CA -0.316 54.560 54.840 0.061 0.000 0.810 59 L CB 0.818 42.959 42.059 0.136 0.000 1.153 59 L HN 0.606 nan 8.230 nan 0.000 0.439 60 K N 0.954 121.378 120.400 0.040 0.000 2.147 60 K HA -0.138 4.180 4.320 -0.003 0.000 0.205 60 K C -0.100 176.516 176.600 0.026 0.000 1.049 60 K CA 1.387 57.687 56.287 0.021 0.000 0.936 60 K CB 0.245 32.749 32.500 0.006 0.000 0.722 60 K HN 0.619 nan 8.250 nan 0.000 0.446 61 D N -0.705 119.725 120.400 0.049 0.000 2.586 61 D HA 0.185 4.823 4.640 -0.003 0.000 0.254 61 D C -2.284 174.079 176.300 0.105 0.000 1.248 61 D CA -1.735 52.297 54.000 0.054 0.000 0.843 61 D CB 1.506 42.324 40.800 0.029 0.000 1.332 61 D HN -0.115 nan 8.370 nan 0.000 0.523 62 P HA -0.051 nan 4.420 nan 0.000 0.220 62 P C 1.161 178.513 177.300 0.087 0.000 1.148 62 P CA 0.818 63.974 63.100 0.093 0.000 0.803 62 P CB 0.438 32.162 31.700 0.039 0.000 0.782 63 A N -0.694 122.165 122.820 0.065 0.000 1.873 63 A HA -0.104 4.215 4.320 -0.003 0.000 0.215 63 A C 1.140 178.769 177.584 0.075 0.000 1.186 63 A CA 1.416 53.485 52.037 0.054 0.000 0.616 63 A CB -1.201 17.820 19.000 0.036 0.000 0.823 63 A HN 0.198 nan 8.150 nan 0.000 0.442 64 N N -0.911 117.838 118.700 0.081 0.000 2.898 64 N HA 0.392 5.131 4.740 -0.003 0.000 0.245 64 N C -1.123 174.454 175.510 0.112 0.000 1.185 64 N CA -0.275 52.825 53.050 0.082 0.000 0.879 64 N CB 0.519 39.029 38.487 0.039 0.000 1.157 64 N HN 0.376 nan 8.380 nan 0.000 0.503 65 F N 1.518 121.479 119.950 0.018 0.000 2.472 65 F HA 0.212 4.739 4.527 -0.001 0.000 0.364 65 F C 0.139 175.965 175.800 0.045 0.000 1.090 65 F CA 0.023 58.039 58.000 0.027 0.000 1.188 65 F CB 0.505 39.525 39.000 0.034 0.000 1.105 65 F HN 0.268 nan 8.300 nan 0.000 0.536 66 Q N 5.920 125.307 119.800 -0.689 0.000 2.363 66 Q HA 0.110 4.449 4.340 -0.003 0.000 0.265 66 Q C 0.030 175.585 176.000 -0.742 0.000 1.032 66 Q CA -0.602 54.900 55.803 -0.502 0.000 0.746 66 Q CB 1.306 29.904 28.738 -0.234 0.000 1.237 66 Q HN 0.902 nan 8.270 nan 0.000 0.475 67 Y N 5.732 125.597 120.300 -0.724 0.000 2.069 67 Y HA -0.240 4.308 4.550 -0.003 0.000 0.278 67 Y C -0.819 174.967 175.900 -0.190 0.000 1.175 67 Y CA 2.554 60.408 58.100 -0.409 0.000 1.134 67 Y CB -0.432 38.005 38.460 -0.038 0.000 0.965 67 Y HN 0.611 nan 8.280 nan 0.000 0.498 68 P HA -0.287 nan 4.420 nan 0.000 0.215 68 P C 1.285 178.550 177.300 -0.058 0.000 1.163 68 P CA 2.716 65.856 63.100 0.067 0.000 0.894 68 P CB -0.375 31.375 31.700 0.084 0.000 0.791 69 A N 0.257 123.007 122.820 -0.116 0.000 1.873 69 A HA -0.169 4.149 4.320 -0.003 0.000 0.215 69 A C 2.279 179.774 177.584 -0.148 0.000 1.186 69 A CA 1.442 53.409 52.037 -0.117 0.000 0.616 69 A CB -1.032 17.898 19.000 -0.117 0.000 0.823 69 A HN 0.097 nan 8.150 nan 0.000 0.442 70 E N 0.637 120.683 120.200 -0.257 0.000 2.072 70 E HA -0.148 4.201 4.350 -0.003 0.000 0.191 70 E C 2.455 178.944 176.600 -0.185 0.000 0.985 70 E CA 1.586 57.857 56.400 -0.215 0.000 0.801 70 E CB -0.581 28.934 29.700 -0.309 0.000 0.750 70 E HN 0.762 nan 8.360 nan 0.000 0.452 71 S N 0.610 116.111 115.700 -0.331 0.000 2.402 71 S HA -0.080 4.388 4.470 -0.003 0.000 0.229 71 S C 2.276 176.828 174.600 -0.081 0.000 1.021 71 S CA 0.988 59.011 58.200 -0.295 0.000 0.974 71 S CB -0.511 62.382 63.200 -0.512 0.000 0.800 71 S HN 0.025 nan 8.310 nan 0.000 0.484 72 V N 1.332 121.209 119.914 -0.062 0.000 2.323 72 V HA -0.033 4.085 4.120 -0.003 0.000 0.244 72 V C 2.502 178.633 176.094 0.061 0.000 1.041 72 V CA 1.468 63.772 62.300 0.006 0.000 1.025 72 V CB -0.751 31.055 31.823 -0.029 0.000 0.656 72 V HN 0.360 nan 8.190 nan 0.000 0.451 73 L N 0.355 121.586 121.223 0.013 0.000 2.046 73 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 73 L C 2.558 179.453 176.870 0.042 0.000 1.077 73 L CA 2.210 57.064 54.840 0.023 0.000 0.747 73 L CB -0.859 41.205 42.059 0.009 0.000 0.896 73 L HN 0.280 nan 8.230 nan 0.000 0.432 74 A N -1.559 121.291 122.820 0.051 0.000 1.908 74 A HA -0.315 4.003 4.320 -0.003 0.000 0.218 74 A C 2.281 179.890 177.584 0.042 0.000 1.181 74 A CA 1.959 54.044 52.037 0.081 0.000 0.627 74 A CB -1.090 17.950 19.000 0.066 0.000 0.818 74 A HN 0.568 nan 8.150 nan 0.000 0.445 75 Y N 0.434 120.702 120.300 -0.053 0.000 2.200 75 Y HA -0.162 4.387 4.550 -0.003 0.000 0.290 75 Y C 2.212 178.069 175.900 -0.071 0.000 1.137 75 Y CA 2.302 60.361 58.100 -0.069 0.000 1.163 75 Y CB -0.264 38.159 38.460 -0.061 0.000 0.988 75 Y HN 0.194 nan 8.280 nan 0.000 0.518 76 K N 0.740 121.074 120.400 -0.111 0.000 2.026 76 K HA -0.159 4.160 4.320 -0.003 0.000 0.208 76 K C 1.717 178.176 176.600 -0.236 0.000 1.048 76 K CA 2.182 58.360 56.287 -0.182 0.000 0.929 76 K CB -0.209 32.271 32.500 -0.033 0.000 0.713 76 K HN 0.542 nan 8.250 nan 0.000 0.439 77 E N -1.178 118.905 120.200 -0.196 0.000 2.489 77 E HA 0.137 4.485 4.350 -0.003 0.000 0.193 77 E C 0.304 176.601 176.600 -0.504 0.000 1.057 77 E CA 0.341 56.571 56.400 -0.284 0.000 0.866 77 E CB 0.402 29.999 29.700 -0.171 0.000 0.916 77 E HN 0.393 nan 8.360 nan 0.000 0.500 78 G N 2.207 110.769 108.800 -0.397 0.000 2.225 78 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.264 78 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.264 78 G C 0.005 174.710 174.900 -0.325 0.000 1.060 78 G CA -0.039 44.851 45.100 -0.351 0.000 0.833 78 G HN 0.387 nan 8.290 nan 0.000 0.498 79 H N -0.730 118.305 119.070 -0.058 0.000 2.472 79 H HA 0.355 4.910 4.556 -0.002 0.000 0.287 79 H C 1.206 176.522 175.328 -0.020 0.000 1.112 79 H CA -0.286 55.742 56.048 -0.034 0.000 1.021 79 H CB 0.182 29.928 29.762 -0.026 0.000 1.635 79 H HN 0.394 nan 8.280 nan 0.000 0.559 80 L N 0.597 121.859 121.223 0.066 0.000 2.357 80 L HA 0.179 4.517 4.340 -0.003 0.000 0.273 80 L C 0.970 177.864 176.870 0.039 0.000 1.080 80 L CA -0.487 54.384 54.840 0.052 0.000 0.803 80 L CB 1.298 43.384 42.059 0.045 0.000 1.174 80 L HN 0.103 nan 8.230 nan 0.000 0.443 81 S N 2.557 118.277 115.700 0.034 0.000 2.563 81 S HA 0.022 4.490 4.470 -0.003 0.000 0.294 81 S C -1.480 173.131 174.600 0.018 0.000 1.279 81 S CA -0.961 57.251 58.200 0.020 0.000 1.069 81 S CB 0.734 63.938 63.200 0.008 0.000 0.828 81 S HN 0.378 nan 8.310 nan 0.000 0.497 82 P HA -0.165 nan 4.420 nan 0.000 0.217 82 P C 0.960 178.281 177.300 0.035 0.000 1.148 82 P CA 1.315 64.427 63.100 0.021 0.000 0.834 82 P CB -0.030 31.681 31.700 0.018 0.000 0.783 83 D N -0.932 119.487 120.400 0.032 0.000 2.224 83 D HA -0.099 4.540 4.640 -0.003 0.000 0.205 83 D C 1.915 178.287 176.300 0.119 0.000 0.965 83 D CA 0.831 54.873 54.000 0.070 0.000 0.852 83 D CB -1.066 39.743 40.800 0.015 0.000 0.947 83 D HN 0.222 nan 8.370 nan 0.000 0.494 84 I N 0.430 121.040 120.570 0.068 0.000 2.277 84 I HA -0.185 3.984 4.170 -0.003 0.000 0.243 84 I C 2.420 178.549 176.117 0.021 0.000 1.094 84 I CA 0.441 61.781 61.300 0.065 0.000 1.393 84 I CB 0.087 38.110 38.000 0.039 0.000 1.078 84 I HN -0.128 nan 8.210 nan 0.000 0.417 85 V N 1.095 121.016 119.914 0.011 0.000 2.490 85 V HA -0.282 3.836 4.120 -0.003 0.000 0.250 85 V C 2.617 178.721 176.094 0.017 0.000 1.061 85 V CA 1.865 64.157 62.300 -0.014 0.000 1.064 85 V CB -0.949 30.870 31.823 -0.007 0.000 0.670 85 V HN 0.482 nan 8.190 nan 0.000 0.461 86 A N -0.530 122.325 122.820 0.058 0.000 1.930 86 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 86 A C 2.216 179.871 177.584 0.119 0.000 1.175 86 A CA 1.324 53.413 52.037 0.087 0.000 0.627 86 A CB -0.305 18.757 19.000 0.103 0.000 0.815 86 A HN 0.491 nan 8.150 nan 0.000 0.443 87 E N 0.159 120.445 120.200 0.142 0.000 2.107 87 E HA -0.166 4.183 4.350 -0.003 0.000 0.191 87 E C 2.132 178.839 176.600 0.177 0.000 0.982 87 E CA 1.101 57.618 56.400 0.196 0.000 0.809 87 E CB -0.413 29.396 29.700 0.181 0.000 0.756 87 E HN 0.766 nan 8.360 nan 0.000 0.459 88 Q N 0.511 120.347 119.800 0.059 0.000 2.167 88 Q HA -0.108 4.231 4.340 -0.003 0.000 0.202 88 Q C 2.038 178.148 176.000 0.183 0.000 0.970 88 Q CA 1.048 56.862 55.803 0.020 0.000 0.855 88 Q CB -0.085 28.358 28.738 -0.492 0.000 0.911 88 Q HN 0.125 nan 8.270 nan 0.000 0.438 89 K N 0.758 121.231 120.400 0.123 0.000 2.148 89 K HA -0.120 4.198 4.320 -0.003 0.000 0.204 89 K C 1.907 178.604 176.600 0.160 0.000 1.050 89 K CA 1.021 57.390 56.287 0.137 0.000 0.942 89 K CB 0.145 32.700 32.500 0.091 0.000 0.724 89 K HN 0.026 nan 8.250 nan 0.000 0.446 90 K N 0.589 121.092 120.400 0.172 0.000 2.025 90 K HA -0.071 4.247 4.320 -0.003 0.000 0.207 90 K C 1.990 178.702 176.600 0.188 0.000 1.049 90 K CA 1.011 57.396 56.287 0.164 0.000 0.933 90 K CB -0.064 32.540 32.500 0.172 0.000 0.714 90 K HN 0.031 nan 8.250 nan 0.000 0.438 91 L N 1.155 122.534 121.223 0.260 0.000 1.989 91 L HA -0.247 4.092 4.340 -0.003 0.000 0.211 91 L C 2.337 179.301 176.870 0.157 0.000 1.071 91 L CA 1.484 56.464 54.840 0.232 0.000 0.749 91 L CB -0.312 41.947 42.059 0.334 0.000 0.890 91 L HN 0.279 nan 8.230 nan 0.000 0.431 92 E N -0.464 119.887 120.200 0.252 0.000 2.130 92 E HA -0.273 4.075 4.350 -0.003 0.000 0.196 92 E C 2.021 178.704 176.600 0.139 0.000 0.998 92 E CA 1.348 57.879 56.400 0.219 0.000 0.806 92 E CB -0.109 29.755 29.700 0.273 0.000 0.738 92 E HN 0.540 nan 8.360 nan 0.000 0.459 93 A N 0.642 123.537 122.820 0.126 0.000 2.132 93 A HA 0.302 4.620 4.320 -0.003 0.000 0.213 93 A C 1.116 178.750 177.584 0.084 0.000 1.154 93 A CA 0.456 52.546 52.037 0.089 0.000 0.753 93 A CB 0.165 19.211 19.000 0.077 0.000 0.826 93 A HN 0.205 nan 8.150 nan 0.000 0.469 94 A N 0.042 122.926 122.820 0.107 0.000 2.401 94 A HA 0.437 4.756 4.320 -0.003 0.000 0.259 94 A C 0.381 178.058 177.584 0.155 0.000 1.103 94 A CA -0.111 52.002 52.037 0.126 0.000 0.789 94 A CB 0.296 19.378 19.000 0.136 0.000 1.035 94 A HN 0.317 nan 8.150 nan 0.000 0.491 95 D N 0.394 120.906 120.400 0.187 0.000 2.338 95 D HA 0.087 4.725 4.640 -0.003 0.000 0.224 95 D C -0.048 176.540 176.300 0.479 0.000 0.967 95 D CA 0.799 54.950 54.000 0.251 0.000 0.896 95 D CB 0.284 41.075 40.800 -0.015 0.000 1.028 95 D HN 0.399 nan 8.370 nan 0.000 0.493 96 L N 1.177 122.658 121.223 0.430 0.000 2.362 96 L HA 0.410 4.749 4.340 -0.003 0.000 0.275 96 L C -1.296 175.688 176.870 0.190 0.000 0.998 96 L CA -0.650 54.428 54.840 0.397 0.000 0.820 96 L CB 2.230 44.483 42.059 0.323 0.000 1.270 96 L HN -0.340 nan 8.230 nan 0.000 0.415 97 V N 6.553 126.551 119.914 0.140 0.000 2.407 97 V HA 0.482 4.601 4.120 -0.003 0.000 0.291 97 V C -0.055 175.945 176.094 -0.158 0.000 1.018 97 V CA -0.385 61.879 62.300 -0.060 0.000 0.842 97 V CB 1.400 33.189 31.823 -0.057 0.000 0.996 97 V HN 0.628 nan 8.190 nan 0.000 0.426 98 I N 4.937 125.358 120.570 -0.248 0.000 2.359 98 I HA 0.463 4.631 4.170 -0.003 0.000 0.294 98 I C -0.920 175.004 176.117 -0.322 0.000 0.987 98 I CA -0.231 60.989 61.300 -0.133 0.000 1.225 98 I CB 1.444 39.430 38.000 -0.024 0.000 1.366 98 I HN 0.428 nan 8.210 nan 0.000 0.466 99 F N 4.650 124.622 119.950 0.037 0.000 2.347 99 F HA 0.346 4.871 4.527 -0.003 0.000 0.366 99 F C 0.247 176.117 175.800 0.116 0.000 1.107 99 F CA -0.643 57.401 58.000 0.074 0.000 1.058 99 F CB 1.243 40.355 39.000 0.187 0.000 1.236 99 F HN 0.373 nan 8.300 nan 0.000 0.456 100 Q N 5.648 125.556 119.800 0.180 0.000 2.340 100 Q HA 0.628 4.967 4.340 -0.003 0.000 0.259 100 Q C -1.355 174.766 176.000 0.202 0.000 0.964 100 Q CA -0.417 55.421 55.803 0.058 0.000 0.900 100 Q CB 0.724 29.451 28.738 -0.018 0.000 1.228 100 Q HN 0.506 nan 8.270 nan 0.000 0.449 101 F N 1.695 121.642 119.950 -0.004 0.000 2.744 101 F HA 0.790 5.315 4.527 -0.002 0.000 0.311 101 F C -3.044 172.759 175.800 0.005 0.000 1.144 101 F CA -2.332 55.684 58.000 0.026 0.000 0.938 101 F CB 1.040 40.057 39.000 0.028 0.000 1.292 101 F HN 0.312 nan 8.300 nan 0.000 0.444 102 P HA 0.299 nan 4.420 nan 0.000 0.288 102 P C -0.868 176.519 177.300 0.144 0.000 1.267 102 P CA -0.303 62.833 63.100 0.061 0.000 0.815 102 P CB 1.933 33.704 31.700 0.118 0.000 0.989 103 L N 3.477 124.684 121.223 -0.027 0.000 2.584 103 L HA 0.029 4.368 4.340 -0.003 0.000 0.272 103 L C 0.089 176.943 176.870 -0.026 0.000 1.195 103 L CA 1.284 56.126 54.840 0.002 0.000 0.920 103 L CB -0.602 41.349 42.059 -0.181 0.000 1.173 103 L HN 0.317 nan 8.230 nan 0.000 0.489 104 Q N 5.321 125.151 119.800 0.050 0.000 2.320 104 Q HA 0.152 4.491 4.340 -0.003 0.000 0.268 104 Q C -1.110 174.971 176.000 0.136 0.000 1.023 104 Q CA -0.622 55.188 55.803 0.012 0.000 0.744 104 Q CB 0.883 29.679 28.738 0.098 0.000 1.246 104 Q HN 0.788 nan 8.270 nan 0.000 0.462 105 W N 2.957 124.248 121.300 -0.015 0.000 6.199 105 W HA -0.272 4.387 4.660 -0.003 0.000 0.416 105 W C -0.581 176.094 176.519 0.259 0.000 1.636 105 W CA -0.008 57.407 57.345 0.116 0.000 1.040 105 W CB -1.781 27.764 29.460 0.141 0.000 2.854 105 W HN 0.844 nan 8.180 nan 0.000 1.467 106 F N -1.055 119.001 119.950 0.176 0.000 3.079 106 F HA -0.196 4.329 4.527 -0.003 0.000 0.274 106 F C 1.216 177.100 175.800 0.140 0.000 0.940 106 F CA 1.460 59.544 58.000 0.140 0.000 0.932 106 F CB -1.539 37.561 39.000 0.167 0.000 0.891 106 F HN 0.373 nan 8.300 nan 0.000 0.722 107 G N -1.609 107.332 108.800 0.234 0.000 2.570 107 G HA2 0.543 4.502 3.960 -0.003 0.000 0.310 107 G HA3 0.543 4.502 3.960 -0.003 0.000 0.310 107 G C -1.332 173.650 174.900 0.137 0.000 1.266 107 G CA -0.310 44.900 45.100 0.183 0.000 0.825 107 G HN 0.070 nan 8.290 nan 0.000 0.483 108 V N 2.027 121.943 119.914 0.004 0.000 2.644 108 V HA 0.473 4.591 4.120 -0.003 0.000 0.295 108 V C -1.782 174.252 176.094 -0.100 0.000 1.053 108 V CA -1.237 60.918 62.300 -0.242 0.000 0.987 108 V CB 1.626 33.233 31.823 -0.361 0.000 1.006 108 V HN 0.546 nan 8.190 nan 0.000 0.472 109 P HA 0.099 nan 4.420 nan 0.000 0.266 109 P C 0.440 177.733 177.300 -0.011 0.000 1.195 109 P CA 0.159 63.261 63.100 0.003 0.000 0.768 109 P CB 0.592 32.317 31.700 0.041 0.000 0.838 110 A N 3.595 126.436 122.820 0.035 0.000 1.958 110 A HA -0.235 4.083 4.320 -0.003 0.000 0.221 110 A C 1.999 179.585 177.584 0.003 0.000 1.178 110 A CA 1.711 53.763 52.037 0.025 0.000 0.642 110 A CB -1.507 17.514 19.000 0.036 0.000 0.816 110 A HN 0.679 nan 8.150 nan 0.000 0.453 111 I N -1.146 119.408 120.570 -0.026 0.000 2.493 111 I HA -0.132 4.036 4.170 -0.003 0.000 0.254 111 I C 2.198 178.286 176.117 -0.048 0.000 1.160 111 I CA 0.883 62.155 61.300 -0.048 0.000 1.445 111 I CB 0.008 37.884 38.000 -0.207 0.000 1.086 111 I HN 0.414 nan 8.210 nan 0.000 0.433 112 L N 0.308 121.454 121.223 -0.128 0.000 2.162 112 L HA -0.153 4.185 4.340 -0.003 0.000 0.205 112 L C 2.397 179.122 176.870 -0.241 0.000 1.086 112 L CA 1.027 55.695 54.840 -0.285 0.000 0.778 112 L CB -0.263 41.562 42.059 -0.391 0.000 0.928 112 L HN 0.143 nan 8.230 nan 0.000 0.446 113 K N 0.423 120.797 120.400 -0.044 0.000 2.097 113 K HA -0.102 4.217 4.320 -0.003 0.000 0.206 113 K C 1.770 178.444 176.600 0.124 0.000 1.049 113 K CA 1.594 57.958 56.287 0.128 0.000 0.933 113 K CB -0.653 31.895 32.500 0.079 0.000 0.717 113 K HN 0.294 nan 8.250 nan 0.000 0.442 114 G N -0.917 107.937 108.800 0.091 0.000 2.534 114 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.217 114 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.217 114 G C 1.339 176.372 174.900 0.222 0.000 1.128 114 G CA 0.453 45.631 45.100 0.130 0.000 0.784 114 G HN 0.504 nan 8.290 nan 0.000 0.542 115 W N 0.641 121.895 121.300 -0.077 0.000 2.409 115 W HA 0.138 4.796 4.660 -0.003 0.000 0.299 115 W C 1.940 178.308 176.519 -0.251 0.000 1.203 115 W CA 0.763 57.976 57.345 -0.220 0.000 1.298 115 W CB -0.111 28.956 29.460 -0.654 0.000 1.127 115 W HN 0.114 nan 8.180 nan 0.000 0.528 116 F N 1.195 121.135 119.950 -0.016 0.000 2.102 116 F HA -0.149 4.377 4.527 -0.002 0.000 0.298 116 F C 2.293 177.971 175.800 -0.204 0.000 1.105 116 F CA 2.017 59.784 58.000 -0.390 0.000 1.239 116 F CB -1.272 37.568 39.000 -0.267 0.000 0.991 116 F HN -0.066 nan 8.300 nan 0.000 0.474 117 E N -0.408 119.874 120.200 0.136 0.000 2.204 117 E HA -0.168 4.180 4.350 -0.003 0.000 0.195 117 E C 2.200 178.866 176.600 0.110 0.000 0.990 117 E CA 0.842 57.304 56.400 0.103 0.000 0.821 117 E CB -0.084 29.636 29.700 0.033 0.000 0.750 117 E HN 0.400 nan 8.360 nan 0.000 0.477 118 R N -0.199 120.354 120.500 0.087 0.000 2.175 118 R HA 0.073 4.411 4.340 -0.003 0.000 0.202 118 R C 2.195 178.553 176.300 0.096 0.000 1.018 118 R CA 0.411 56.592 56.100 0.135 0.000 1.029 118 R CB 0.375 30.753 30.300 0.129 0.000 0.959 118 R HN 0.041 nan 8.270 nan 0.000 0.480 119 V N 0.455 120.321 119.914 -0.079 0.000 2.599 119 V HA -0.006 4.112 4.120 -0.003 0.000 0.245 119 V C 0.634 176.938 176.094 0.351 0.000 1.046 119 V CA 0.856 63.093 62.300 -0.105 0.000 1.065 119 V CB -0.177 31.215 31.823 -0.719 0.000 0.703 119 V HN 0.045 nan 8.190 nan 0.000 0.464 120 F N 2.096 122.150 119.950 0.174 0.000 2.652 120 F HA 0.356 4.882 4.527 -0.002 0.000 0.352 120 F C 0.351 176.362 175.800 0.351 0.000 1.259 120 F CA -1.321 56.902 58.000 0.372 0.000 1.249 120 F CB -0.895 38.340 39.000 0.392 0.000 1.628 120 F HN -0.039 nan 8.300 nan 0.000 0.654 121 I N 0.738 121.553 120.570 0.409 0.000 2.612 121 I HA 0.254 4.422 4.170 -0.003 0.000 0.295 121 I C 1.245 177.250 176.117 -0.187 0.000 1.011 121 I CA -0.576 60.809 61.300 0.142 0.000 1.326 121 I CB 0.877 38.864 38.000 -0.022 0.000 1.427 121 I HN 0.370 nan 8.210 nan 0.000 0.537 122 G N 2.897 111.475 108.800 -0.370 0.000 2.559 122 G HA2 0.133 4.092 3.960 -0.003 0.000 0.235 122 G HA3 0.133 4.092 3.960 -0.003 0.000 0.235 122 G C 0.598 175.136 174.900 -0.603 0.000 1.266 122 G CA 0.061 44.638 45.100 -0.872 0.000 0.847 122 G HN 0.781 nan 8.290 nan 0.000 0.583 123 E N -0.831 119.006 120.200 -0.604 0.000 4.584 123 E HA -0.287 4.062 4.350 -0.003 0.000 0.282 123 E C 1.120 177.474 176.600 -0.410 0.000 0.747 123 E CA 2.150 58.333 56.400 -0.362 0.000 1.563 123 E CB -1.345 28.282 29.700 -0.122 0.000 1.779 123 E HN 0.610 nan 8.360 nan 0.000 0.408 124 F N -0.103 119.373 119.950 -0.790 0.000 2.315 124 F HA 0.421 4.947 4.527 -0.002 0.000 0.284 124 F C 2.039 177.479 175.800 -0.599 0.000 1.049 124 F CA 1.699 59.269 58.000 -0.716 0.000 1.323 124 F CB -0.240 38.188 39.000 -0.954 0.000 1.113 124 F HN 0.017 nan 8.300 nan 0.000 0.544 125 A N -1.312 121.006 122.820 -0.837 0.000 2.252 125 A HA 0.328 4.647 4.320 -0.003 0.000 0.213 125 A C -0.650 176.442 177.584 -0.820 0.000 1.188 125 A CA 0.573 51.939 52.037 -1.117 0.000 0.863 125 A CB -0.697 17.976 19.000 -0.545 0.000 0.893 125 A HN 0.647 nan 8.150 nan 0.000 0.495 126 Y N -3.522 116.377 120.300 -0.669 0.000 2.741 126 Y HA 0.598 5.147 4.550 -0.003 0.000 0.339 126 Y C -1.012 174.624 175.900 -0.440 0.000 1.226 126 Y CA -0.739 56.974 58.100 -0.646 0.000 1.072 126 Y CB 0.426 38.510 38.460 -0.627 0.000 1.331 126 Y HN 0.033 nan 8.280 nan 0.000 0.453 127 T N -1.138 113.244 114.554 -0.285 0.000 3.097 127 T HA 0.231 4.580 4.350 -0.003 0.000 0.332 127 T C -1.123 173.517 174.700 -0.100 0.000 1.269 127 T CA -0.679 61.322 62.100 -0.165 0.000 1.076 127 T CB 1.033 69.785 68.868 -0.194 0.000 1.209 127 T HN 0.733 nan 8.240 nan 0.000 0.474 128 Y N 1.018 121.320 120.300 0.004 0.000 2.553 128 Y HA 0.372 4.921 4.550 -0.003 0.000 0.303 128 Y C 2.044 177.975 175.900 0.052 0.000 1.194 128 Y CA 0.448 58.567 58.100 0.032 0.000 1.305 128 Y CB 0.055 38.548 38.460 0.055 0.000 1.045 128 Y HN 0.927 nan 8.280 nan 0.000 0.514 129 A N -0.996 121.882 122.820 0.097 0.000 2.431 129 A HA 0.693 5.011 4.320 -0.003 0.000 0.239 129 A C 0.983 178.563 177.584 -0.007 0.000 1.230 129 A CA 0.477 52.556 52.037 0.070 0.000 0.928 129 A CB 0.145 19.172 19.000 0.043 0.000 1.006 129 A HN 0.113 nan 8.150 nan 0.000 0.520 130 A N 0.253 123.018 122.820 -0.093 0.000 3.399 130 A HA 0.580 4.899 4.320 -0.003 0.000 0.262 130 A C -0.233 177.171 177.584 -0.300 0.000 1.145 130 A CA -0.403 51.539 52.037 -0.158 0.000 0.916 130 A CB -0.442 18.451 19.000 -0.179 0.000 1.360 130 A HN 0.263 nan 8.150 nan 0.000 0.628 131 M N 0.514 119.947 119.600 -0.278 0.000 2.227 131 M HA 0.505 4.983 4.480 -0.003 0.000 0.316 131 M C 0.821 176.903 176.300 -0.364 0.000 1.144 131 M CA -0.065 54.935 55.300 -0.500 0.000 1.121 131 M CB 0.073 32.500 32.600 -0.288 0.000 1.440 131 M HN 0.595 nan 8.290 nan 0.000 0.473 132 Y N 0.447 120.382 120.300 -0.608 0.000 2.784 132 Y HA -0.484 4.065 4.550 -0.002 0.000 0.460 132 Y C 1.887 177.418 175.900 -0.616 0.000 1.134 132 Y CA 2.112 59.845 58.100 -0.612 0.000 2.627 132 Y CB -1.454 36.784 38.460 -0.369 0.000 1.163 132 Y HN 0.874 nan 8.280 nan 0.000 0.633 133 D N 0.699 120.943 120.400 -0.259 0.000 2.322 133 D HA -0.177 4.462 4.640 -0.003 0.000 0.210 133 D C 0.849 177.084 176.300 -0.108 0.000 0.983 133 D CA 1.907 55.835 54.000 -0.120 0.000 0.902 133 D CB -0.398 40.467 40.800 0.108 0.000 0.905 133 D HN 0.571 nan 8.370 nan 0.000 0.483 134 K N 0.649 120.963 120.400 -0.143 0.000 2.440 134 K HA 0.240 4.559 4.320 -0.003 0.000 0.206 134 K C 0.976 177.435 176.600 -0.235 0.000 1.025 134 K CA -0.289 55.916 56.287 -0.137 0.000 1.135 134 K CB 1.263 33.712 32.500 -0.085 0.000 0.856 134 K HN 0.060 nan 8.250 nan 0.000 0.502 135 G N 1.662 110.257 108.800 -0.341 0.000 2.616 135 G HA2 0.084 4.042 3.960 -0.003 0.000 0.268 135 G HA3 0.084 4.042 3.960 -0.003 0.000 0.268 135 G C -1.923 172.709 174.900 -0.447 0.000 1.213 135 G CA -1.118 43.699 45.100 -0.472 0.000 0.926 135 G HN -0.136 nan 8.290 nan 0.000 0.523 136 P HA -0.060 nan 4.420 nan 0.000 0.218 136 P C 0.911 177.920 177.300 -0.485 0.000 1.148 136 P CA 0.934 63.666 63.100 -0.614 0.000 0.822 136 P CB 0.079 31.232 31.700 -0.913 0.000 0.784 137 F N -0.185 119.449 119.950 -0.528 0.000 2.664 137 F HA 0.197 4.722 4.527 -0.003 0.000 0.301 137 F C 1.912 177.461 175.800 -0.418 0.000 1.126 137 F CA -0.688 56.937 58.000 -0.624 0.000 1.373 137 F CB -1.215 37.027 39.000 -1.263 0.000 1.042 137 F HN -0.055 nan 8.300 nan 0.000 0.535 138 R N -0.199 120.218 120.500 -0.138 0.000 2.249 138 R HA -0.125 4.213 4.340 -0.003 0.000 0.230 138 R C 0.862 177.173 176.300 0.019 0.000 1.121 138 R CA 1.753 57.816 56.100 -0.061 0.000 0.997 138 R CB -0.886 29.366 30.300 -0.080 0.000 0.867 138 R HN 0.215 nan 8.270 nan 0.000 0.465 139 S N -0.449 115.273 115.700 0.037 0.000 2.556 139 S HA 0.209 4.678 4.470 -0.003 0.000 0.216 139 S C -0.083 174.634 174.600 0.196 0.000 0.970 139 S CA -0.374 57.890 58.200 0.108 0.000 0.912 139 S CB 0.340 63.601 63.200 0.103 0.000 0.790 139 S HN 0.260 nan 8.310 nan 0.000 0.504 140 K N 1.319 121.819 120.400 0.167 0.000 2.238 140 K HA 0.549 4.868 4.320 -0.003 0.000 0.239 140 K C -0.692 176.150 176.600 0.403 0.000 0.987 140 K CA -0.723 55.747 56.287 0.306 0.000 0.857 140 K CB 1.323 33.930 32.500 0.179 0.000 1.154 140 K HN -0.009 nan 8.250 nan 0.000 0.439 141 K N 0.727 121.418 120.400 0.484 0.000 2.397 141 K HA 0.572 4.890 4.320 -0.003 0.000 0.253 141 K C -1.326 175.491 176.600 0.363 0.000 0.932 141 K CA -0.770 55.734 56.287 0.363 0.000 0.795 141 K CB 2.175 34.756 32.500 0.136 0.000 1.159 141 K HN 0.650 nan 8.250 nan 0.000 0.424 142 A N 2.121 125.083 122.820 0.237 0.000 2.365 142 A HA 0.767 5.086 4.320 -0.003 0.000 0.318 142 A C -0.988 176.687 177.584 0.152 0.000 1.091 142 A CA -0.689 51.394 52.037 0.076 0.000 0.763 142 A CB 1.283 20.104 19.000 -0.299 0.000 1.248 142 A HN 0.381 nan 8.150 nan 0.000 0.442 143 V N 2.236 122.269 119.914 0.198 0.000 2.760 143 V HA 0.443 4.561 4.120 -0.003 0.000 0.309 143 V C -0.630 175.614 176.094 0.251 0.000 1.077 143 V CA -0.401 62.021 62.300 0.203 0.000 0.910 143 V CB 1.771 33.720 31.823 0.210 0.000 1.008 143 V HN 0.784 nan 8.190 nan 0.000 0.424 144 L N 2.757 124.083 121.223 0.172 0.000 2.287 144 L HA 0.571 4.910 4.340 -0.003 0.000 0.287 144 L C 0.173 176.997 176.870 -0.077 0.000 1.022 144 L CA -0.115 54.804 54.840 0.132 0.000 0.814 144 L CB 1.810 43.937 42.059 0.113 0.000 1.217 144 L HN 0.674 nan 8.230 nan 0.000 0.420 145 S N 4.812 120.398 115.700 -0.191 0.000 2.448 145 S HA 0.675 5.143 4.470 -0.003 0.000 0.320 145 S C -0.472 173.777 174.600 -0.584 0.000 1.071 145 S CA -0.465 57.471 58.200 -0.441 0.000 1.113 145 S CB 0.101 62.982 63.200 -0.532 0.000 0.972 145 S HN 0.402 nan 8.310 nan 0.000 0.465 146 I N 3.634 123.843 120.570 -0.602 0.000 2.693 146 I HA 0.530 4.699 4.170 -0.003 0.000 0.303 146 I C 0.165 175.982 176.117 -0.499 0.000 1.025 146 I CA -0.818 60.065 61.300 -0.696 0.000 1.086 146 I CB 2.539 40.127 38.000 -0.687 0.000 1.268 146 I HN 0.548 nan 8.210 nan 0.000 0.440 147 T N 0.022 114.334 114.554 -0.403 0.000 2.893 147 T HA 0.789 5.137 4.350 -0.003 0.000 0.291 147 T C -0.395 174.157 174.700 -0.246 0.000 1.028 147 T CA -0.678 61.256 62.100 -0.277 0.000 0.995 147 T CB 1.961 70.748 68.868 -0.136 0.000 1.051 147 T HN 0.807 nan 8.240 nan 0.000 0.470 148 T N -1.589 112.843 114.554 -0.204 0.000 2.865 148 T HA 0.702 5.051 4.350 -0.003 0.000 0.294 148 T C 1.073 175.761 174.700 -0.019 0.000 1.119 148 T CA -0.240 61.788 62.100 -0.119 0.000 1.007 148 T CB 1.458 70.270 68.868 -0.094 0.000 1.225 148 T HN 0.827 nan 8.240 nan 0.000 0.515 149 G N -0.278 108.528 108.800 0.010 0.000 2.608 149 G HA2 0.473 4.431 3.960 -0.003 0.000 0.210 149 G HA3 0.473 4.431 3.960 -0.003 0.000 0.210 149 G C 0.727 175.697 174.900 0.117 0.000 1.139 149 G CA 0.086 45.214 45.100 0.047 0.000 0.812 149 G HN 1.091 nan 8.290 nan 0.000 0.529 150 G N 0.490 109.391 108.800 0.169 0.000 2.507 150 G HA2 0.435 4.394 3.960 -0.003 0.000 0.271 150 G HA3 0.435 4.394 3.960 -0.003 0.000 0.271 150 G C 0.405 175.462 174.900 0.262 0.000 1.189 150 G CA 0.477 45.691 45.100 0.191 0.000 0.859 150 G HN 0.524 nan 8.290 nan 0.000 0.542 151 S N -0.204 115.556 115.700 0.100 0.000 2.624 151 S HA 0.435 4.904 4.470 -0.003 0.000 0.263 151 S C 1.693 176.228 174.600 -0.108 0.000 1.287 151 S CA 0.068 58.289 58.200 0.035 0.000 0.990 151 S CB 1.345 64.502 63.200 -0.072 0.000 0.950 151 S HN 0.947 nan 8.310 nan 0.000 0.561 152 G N 0.813 109.327 108.800 -0.477 0.000 2.422 152 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.218 152 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.218 152 G C 1.658 176.312 174.900 -0.411 0.000 1.146 152 G CA 0.941 45.423 45.100 -1.030 0.000 0.769 152 G HN 1.041 nan 8.290 nan 0.000 0.547 153 S N 0.322 115.872 115.700 -0.250 0.000 2.419 153 S HA -0.095 4.374 4.470 -0.003 0.000 0.235 153 S C 2.351 176.854 174.600 -0.161 0.000 1.019 153 S CA 1.518 59.619 58.200 -0.164 0.000 0.982 153 S CB -0.366 62.754 63.200 -0.134 0.000 0.789 153 S HN 0.355 nan 8.310 nan 0.000 0.490 154 M N -0.518 118.956 119.600 -0.210 0.000 2.296 154 M HA 0.048 4.527 4.480 -0.003 0.000 0.265 154 M C 0.620 176.729 176.300 -0.319 0.000 1.064 154 M CA 1.183 56.290 55.300 -0.322 0.000 1.109 154 M CB -0.234 32.113 32.600 -0.421 0.000 1.396 154 M HN 0.373 nan 8.290 nan 0.000 0.430 155 Y N -0.176 120.136 120.300 0.020 0.000 2.708 155 Y HA 0.201 4.749 4.550 -0.003 0.000 0.287 155 Y C 1.231 177.149 175.900 0.029 0.000 1.145 155 Y CA -0.846 57.313 58.100 0.099 0.000 1.249 155 Y CB -0.278 38.293 38.460 0.184 0.000 1.152 155 Y HN 0.060 nan 8.280 nan 0.000 0.532 156 S N -1.438 114.300 115.700 0.063 0.000 2.707 156 S HA 0.287 4.755 4.470 -0.003 0.000 0.276 156 S C 1.166 175.789 174.600 0.039 0.000 1.179 156 S CA -0.702 57.517 58.200 0.032 0.000 0.992 156 S CB 0.822 64.007 63.200 -0.025 0.000 1.030 156 S HN 0.336 nan 8.310 nan 0.000 0.554 157 L N 0.616 121.856 121.223 0.028 0.000 2.189 157 L HA -0.153 4.185 4.340 -0.003 0.000 0.214 157 L C 2.199 179.073 176.870 0.008 0.000 1.097 157 L CA 1.310 56.164 54.840 0.024 0.000 0.764 157 L CB -0.662 41.407 42.059 0.017 0.000 0.900 157 L HN 0.772 nan 8.230 nan 0.000 0.436 158 Q N -0.002 119.793 119.800 -0.008 0.000 2.219 158 Q HA 0.211 4.550 4.340 -0.003 0.000 0.209 158 Q C 0.725 176.699 176.000 -0.043 0.000 0.854 158 Q CA 0.176 55.966 55.803 -0.023 0.000 0.960 158 Q CB 0.191 28.913 28.738 -0.027 0.000 1.116 158 Q HN 0.258 nan 8.270 nan 0.000 0.500 159 G N 1.621 110.394 108.800 -0.045 0.000 2.527 159 G HA2 0.248 4.207 3.960 -0.003 0.000 0.248 159 G HA3 0.248 4.207 3.960 -0.003 0.000 0.248 159 G C 0.556 175.391 174.900 -0.107 0.000 1.231 159 G CA -0.578 44.465 45.100 -0.095 0.000 0.838 159 G HN 0.221 nan 8.290 nan 0.000 0.570 160 I N 0.241 120.693 120.570 -0.197 0.000 2.335 160 I HA -0.187 3.981 4.170 -0.003 0.000 0.251 160 I C 2.158 178.191 176.117 -0.141 0.000 1.129 160 I CA 1.801 62.978 61.300 -0.206 0.000 1.402 160 I CB -0.168 37.645 38.000 -0.312 0.000 1.069 160 I HN 0.687 nan 8.210 nan 0.000 0.424 161 H N 0.120 119.147 119.070 -0.072 0.000 2.525 161 H HA 0.372 4.926 4.556 -0.002 0.000 0.275 161 H C 1.152 176.530 175.328 0.083 0.000 0.984 161 H CA 0.148 56.207 56.048 0.019 0.000 1.264 161 H CB 0.037 29.780 29.762 -0.030 0.000 1.432 161 H HN 0.491 nan 8.280 nan 0.000 0.549 162 G N 0.882 109.779 108.800 0.163 0.000 2.655 162 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.680 162 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.680 162 G C -1.267 173.763 174.900 0.216 0.000 1.302 162 G CA -0.518 44.671 45.100 0.147 0.000 0.872 162 G HN 0.280 nan 8.290 nan 0.000 0.540 163 D N -0.245 120.248 120.400 0.156 0.000 2.434 163 D HA 0.293 4.932 4.640 -0.003 0.000 0.252 163 D C 1.621 178.052 176.300 0.218 0.000 1.185 163 D CA 0.209 54.305 54.000 0.159 0.000 0.886 163 D CB 1.040 41.895 40.800 0.091 0.000 1.148 163 D HN 0.570 nan 8.370 nan 0.000 0.483 164 M N 4.206 123.952 119.600 0.244 0.000 2.374 164 M HA -0.085 4.393 4.480 -0.003 0.000 0.264 164 M C 1.163 177.558 176.300 0.158 0.000 1.067 164 M CA 1.290 56.715 55.300 0.207 0.000 1.103 164 M CB -0.151 32.555 32.600 0.176 0.000 1.402 164 M HN 0.353 nan 8.290 nan 0.000 0.444 165 N N -0.323 118.463 118.700 0.143 0.000 2.223 165 N HA -0.127 4.612 4.740 -0.003 0.000 0.185 165 N C 1.593 177.210 175.510 0.178 0.000 1.016 165 N CA 1.724 54.857 53.050 0.139 0.000 0.863 165 N CB -0.180 38.363 38.487 0.094 0.000 0.983 165 N HN 0.335 nan 8.380 nan 0.000 0.429 166 V N 1.452 121.457 119.914 0.151 0.000 2.453 166 V HA -0.107 4.012 4.120 -0.003 0.000 0.247 166 V C 2.210 178.441 176.094 0.229 0.000 1.048 166 V CA 0.957 63.351 62.300 0.156 0.000 1.049 166 V CB -0.218 31.658 31.823 0.089 0.000 0.672 166 V HN 0.183 nan 8.190 nan 0.000 0.457 167 I N -0.446 120.252 120.570 0.213 0.000 2.353 167 I HA -0.185 3.983 4.170 -0.003 0.000 0.248 167 I C 2.142 178.377 176.117 0.197 0.000 1.119 167 I CA 1.430 62.859 61.300 0.215 0.000 1.417 167 I CB -0.160 37.977 38.000 0.229 0.000 1.078 167 I HN 0.231 nan 8.210 nan 0.000 0.421 168 L N -0.520 120.818 121.223 0.191 0.000 2.313 168 L HA -0.168 4.170 4.340 -0.003 0.000 0.214 168 L C 2.374 179.373 176.870 0.215 0.000 1.119 168 L CA 0.665 55.608 54.840 0.170 0.000 0.809 168 L CB -0.573 41.574 42.059 0.147 0.000 0.933 168 L HN 0.540 nan 8.230 nan 0.000 0.449 169 W N 3.258 124.617 121.300 0.099 0.000 2.301 169 W HA -0.203 4.455 4.660 -0.002 0.000 0.325 169 W C -0.792 175.783 176.519 0.093 0.000 1.250 169 W CA 1.837 59.254 57.345 0.120 0.000 1.261 169 W CB -1.464 28.056 29.460 0.100 0.000 1.157 169 W HN 0.107 nan 8.180 nan 0.000 0.473 170 P HA -0.177 nan 4.420 nan 0.000 0.219 170 P C 1.519 178.674 177.300 -0.243 0.000 1.146 170 P CA 2.139 65.129 63.100 -0.182 0.000 0.808 170 P CB -0.294 31.406 31.700 -0.000 0.000 0.779 171 I N -1.121 119.352 120.570 -0.161 0.000 2.364 171 I HA -0.138 4.030 4.170 -0.003 0.000 0.241 171 I C 2.460 178.446 176.117 -0.219 0.000 1.082 171 I CA 0.990 62.164 61.300 -0.211 0.000 1.401 171 I CB -0.856 37.075 38.000 -0.116 0.000 1.126 171 I HN -0.151 nan 8.210 nan 0.000 0.429 172 Q N 0.056 119.795 119.800 -0.102 0.000 2.226 172 Q HA -0.158 4.181 4.340 -0.003 0.000 0.204 172 Q C 2.231 178.136 176.000 -0.159 0.000 0.975 172 Q CA 1.785 57.579 55.803 -0.015 0.000 0.866 172 Q CB -0.108 28.750 28.738 0.200 0.000 0.915 172 Q HN 0.453 nan 8.270 nan 0.000 0.440 173 S N -0.316 115.162 115.700 -0.370 0.000 2.541 173 S HA 0.055 4.523 4.470 -0.003 0.000 0.219 173 S C 1.969 176.353 174.600 -0.361 0.000 1.025 173 S CA 0.648 58.484 58.200 -0.606 0.000 0.917 173 S CB -0.321 62.107 63.200 -1.287 0.000 0.859 173 S HN 0.408 nan 8.310 nan 0.000 0.584 174 G N 1.446 109.969 108.800 -0.460 0.000 2.450 174 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.220 174 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.220 174 G C 1.292 175.983 174.900 -0.349 0.000 1.130 174 G CA 1.039 45.911 45.100 -0.380 0.000 0.760 174 G HN 0.550 nan 8.290 nan 0.000 0.557 175 I N -0.684 119.710 120.570 -0.293 0.000 2.962 175 I HA 0.146 4.314 4.170 -0.003 0.000 0.246 175 I C 2.563 178.673 176.117 -0.011 0.000 1.091 175 I CA 0.036 61.200 61.300 -0.226 0.000 1.469 175 I CB -0.289 37.391 38.000 -0.534 0.000 1.324 175 I HN 0.036 nan 8.210 nan 0.000 0.461 176 L N 0.301 121.489 121.223 -0.057 0.000 1.973 176 L HA -0.237 4.101 4.340 -0.003 0.000 0.208 176 L C 2.785 179.794 176.870 0.231 0.000 1.073 176 L CA 1.800 56.727 54.840 0.144 0.000 0.746 176 L CB -0.894 41.151 42.059 -0.023 0.000 0.891 176 L HN 0.333 nan 8.230 nan 0.000 0.433 177 H N -0.450 118.546 119.070 -0.124 0.000 2.457 177 H HA -0.203 4.352 4.556 -0.003 0.000 0.294 177 H C 1.885 177.089 175.328 -0.205 0.000 1.064 177 H CA 1.160 57.077 56.048 -0.218 0.000 1.330 177 H CB -0.132 29.175 29.762 -0.758 0.000 1.395 177 H HN 0.262 nan 8.280 nan 0.000 0.541 178 F N -0.361 119.262 119.950 -0.544 0.000 2.250 178 F HA -0.200 4.326 4.527 -0.003 0.000 0.301 178 F C 1.745 177.085 175.800 -0.766 0.000 1.077 178 F CA 1.198 58.529 58.000 -1.115 0.000 1.348 178 F CB -0.234 38.187 39.000 -0.964 0.000 1.040 178 F HN 0.210 nan 8.300 nan 0.000 0.509 179 C N 0.598 119.607 119.300 -0.485 0.000 2.626 179 C HA 0.429 4.887 4.460 -0.003 0.000 0.266 179 C C 1.944 176.593 174.990 -0.569 0.000 1.317 179 C CA 0.682 59.360 59.018 -0.566 0.000 1.716 179 C CB -0.866 26.679 27.740 -0.325 0.000 1.819 179 C HN 0.881 nan 8.230 nan 0.000 0.578 180 G N -0.259 108.268 108.800 -0.454 0.000 2.218 180 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.216 180 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.216 180 G C 0.083 174.925 174.900 -0.098 0.000 0.994 180 G CA -0.479 44.407 45.100 -0.357 0.000 0.637 180 G HN 0.310 nan 8.290 nan 0.000 0.505 181 F N 1.728 121.704 119.950 0.043 0.000 2.650 181 F HA 0.311 4.836 4.527 -0.003 0.000 0.355 181 F C 1.425 177.349 175.800 0.207 0.000 1.163 181 F CA 0.954 59.049 58.000 0.158 0.000 1.374 181 F CB 0.484 39.597 39.000 0.189 0.000 1.065 181 F HN 0.126 nan 8.300 nan 0.000 0.616 182 Q N 2.159 122.230 119.800 0.453 0.000 2.509 182 Q HA 0.322 4.660 4.340 -0.003 0.000 0.230 182 Q C -1.053 175.124 176.000 0.296 0.000 1.089 182 Q CA -0.598 55.395 55.803 0.317 0.000 0.901 182 Q CB 1.160 30.002 28.738 0.175 0.000 1.208 182 Q HN 0.333 nan 8.270 nan 0.000 0.529 183 V N 4.792 124.901 119.914 0.326 0.000 2.479 183 V HA 0.105 4.224 4.120 -0.003 0.000 0.281 183 V C 0.460 176.685 176.094 0.218 0.000 1.031 183 V CA 0.128 62.595 62.300 0.280 0.000 1.038 183 V CB -0.004 32.035 31.823 0.361 0.000 0.981 183 V HN 0.612 nan 8.190 nan 0.000 0.478 184 L N 3.272 124.593 121.223 0.163 0.000 2.400 184 L HA 0.485 4.823 4.340 -0.003 0.000 0.264 184 L C 0.661 177.599 176.870 0.113 0.000 1.061 184 L CA -0.880 54.031 54.840 0.120 0.000 0.799 184 L CB 0.744 42.867 42.059 0.106 0.000 1.240 184 L HN 0.550 nan 8.230 nan 0.000 0.461 185 E N 2.234 122.487 120.200 0.088 0.000 2.529 185 E HA 0.001 4.349 4.350 -0.003 0.000 0.259 185 E C -2.190 174.455 176.600 0.074 0.000 0.966 185 E CA -1.226 55.218 56.400 0.073 0.000 0.937 185 E CB 0.078 29.815 29.700 0.062 0.000 0.923 185 E HN 0.241 nan 8.360 nan 0.000 0.468 186 P HA -0.029 nan 4.420 nan 0.000 0.276 186 P C -0.936 176.334 177.300 -0.050 0.000 1.230 186 P CA -0.221 62.880 63.100 0.002 0.000 0.776 186 P CB 0.801 32.493 31.700 -0.015 0.000 0.888 187 Q N 2.928 122.650 119.800 -0.129 0.000 2.406 187 Q HA 0.325 4.663 4.340 -0.003 0.000 0.242 187 Q C -1.095 174.713 176.000 -0.321 0.000 1.036 187 Q CA 0.045 55.710 55.803 -0.231 0.000 0.904 187 Q CB -0.547 27.893 28.738 -0.498 0.000 1.244 187 Q HN 0.385 nan 8.270 nan 0.000 0.478 188 L N 3.408 124.472 121.223 -0.265 0.000 2.282 188 L HA 0.528 4.866 4.340 -0.003 0.000 0.288 188 L C -0.245 176.384 176.870 -0.403 0.000 1.033 188 L CA -0.485 54.110 54.840 -0.408 0.000 0.807 188 L CB 1.830 43.630 42.059 -0.432 0.000 1.209 188 L HN 0.498 nan 8.230 nan 0.000 0.423 189 T N 2.228 116.499 114.554 -0.473 0.000 2.977 189 T HA 0.406 4.754 4.350 -0.003 0.000 0.346 189 T C -0.521 173.978 174.700 -0.335 0.000 1.140 189 T CA -0.444 61.469 62.100 -0.312 0.000 1.040 189 T CB -0.055 68.677 68.868 -0.227 0.000 1.046 189 T HN 0.116 nan 8.240 nan 0.000 0.494 190 Y N 1.748 121.998 120.300 -0.084 0.000 2.314 190 Y HA 0.245 4.794 4.550 -0.002 0.000 0.334 190 Y C 1.509 177.383 175.900 -0.043 0.000 1.266 190 Y CA -0.491 57.585 58.100 -0.040 0.000 1.391 190 Y CB 0.545 39.013 38.460 0.013 0.000 1.306 190 Y HN 0.809 nan 8.280 nan 0.000 0.558 191 S N 0.427 116.234 115.700 0.178 0.000 3.268 191 S HA -0.273 4.195 4.470 -0.003 0.000 0.347 191 S C 0.774 175.394 174.600 0.035 0.000 0.925 191 S CA 0.513 58.789 58.200 0.127 0.000 1.286 191 S CB -1.638 61.642 63.200 0.132 0.000 0.890 191 S HN 0.693 nan 8.310 nan 0.000 0.495 192 I N 1.271 121.796 120.570 -0.075 0.000 2.756 192 I HA 0.150 4.318 4.170 -0.003 0.000 0.262 192 I C 2.005 177.995 176.117 -0.211 0.000 1.225 192 I CA 1.281 62.442 61.300 -0.233 0.000 1.472 192 I CB -0.801 36.981 38.000 -0.363 0.000 1.094 192 I HN 0.629 nan 8.210 nan 0.000 0.454 193 G N -1.707 107.014 108.800 -0.132 0.000 2.920 193 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.208 193 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.208 193 G C 0.833 175.506 174.900 -0.378 0.000 1.159 193 G CA 0.251 45.213 45.100 -0.230 0.000 0.784 193 G HN 0.557 nan 8.290 nan 0.000 0.535 194 H N -0.625 118.398 119.070 -0.078 0.000 2.785 194 H HA 0.214 4.768 4.556 -0.003 0.000 0.268 194 H C 0.467 175.756 175.328 -0.066 0.000 1.153 194 H CA 0.155 56.168 56.048 -0.058 0.000 1.111 194 H CB 0.835 30.573 29.762 -0.040 0.000 1.633 194 H HN 0.232 nan 8.280 nan 0.000 0.576 195 T N -0.538 114.001 114.554 -0.025 0.000 2.799 195 T HA 0.383 4.731 4.350 -0.003 0.000 0.286 195 T C -2.619 172.043 174.700 -0.064 0.000 0.973 195 T CA -2.266 59.803 62.100 -0.051 0.000 1.035 195 T CB 1.841 70.642 68.868 -0.112 0.000 0.932 195 T HN -0.137 nan 8.240 nan 0.000 0.469 196 P HA 0.206 nan 4.420 nan 0.000 0.269 196 P C 0.971 178.254 177.300 -0.029 0.000 1.217 196 P CA -0.260 62.824 63.100 -0.026 0.000 0.783 196 P CB 0.231 31.924 31.700 -0.011 0.000 0.898 197 A N 2.889 125.700 122.820 -0.015 0.000 1.859 197 A HA -0.272 4.047 4.320 -0.003 0.000 0.217 197 A C 1.752 179.346 177.584 0.017 0.000 1.198 197 A CA 2.465 54.503 52.037 0.002 0.000 0.629 197 A CB -1.687 17.318 19.000 0.009 0.000 0.830 197 A HN 0.686 nan 8.150 nan 0.000 0.446 198 D N 0.593 121.001 120.400 0.014 0.000 2.133 198 D HA -0.119 4.519 4.640 -0.003 0.000 0.195 198 D C 1.753 178.067 176.300 0.024 0.000 0.997 198 D CA 1.837 55.849 54.000 0.020 0.000 0.840 198 D CB -0.846 39.962 40.800 0.014 0.000 0.947 198 D HN 0.471 nan 8.370 nan 0.000 0.452 199 A N 0.443 123.269 122.820 0.010 0.000 1.930 199 A HA -0.119 4.200 4.320 -0.003 0.000 0.217 199 A C 2.295 179.888 177.584 0.016 0.000 1.175 199 A CA 1.313 53.354 52.037 0.007 0.000 0.627 199 A CB -0.515 18.477 19.000 -0.013 0.000 0.815 199 A HN 0.142 nan 8.150 nan 0.000 0.443 200 R N -0.411 120.091 120.500 0.004 0.000 2.120 200 R HA -0.078 4.260 4.340 -0.003 0.000 0.234 200 R C 1.776 178.199 176.300 0.205 0.000 1.123 200 R CA 1.284 57.412 56.100 0.047 0.000 0.975 200 R CB -0.355 29.955 30.300 0.016 0.000 0.866 200 R HN 0.476 nan 8.270 nan 0.000 0.446 201 I N 0.988 121.634 120.570 0.127 0.000 2.315 201 I HA -0.205 3.963 4.170 -0.003 0.000 0.248 201 I C 2.143 178.321 176.117 0.102 0.000 1.117 201 I CA 1.283 62.649 61.300 0.111 0.000 1.404 201 I CB -1.080 36.960 38.000 0.067 0.000 1.071 201 I HN 0.148 nan 8.210 nan 0.000 0.419 202 Q N 0.648 120.500 119.800 0.086 0.000 2.123 202 Q HA -0.018 4.320 4.340 -0.003 0.000 0.199 202 Q C 2.398 178.461 176.000 0.105 0.000 0.966 202 Q CA 1.151 57.000 55.803 0.077 0.000 0.845 202 Q CB -0.283 28.488 28.738 0.054 0.000 0.907 202 Q HN 0.526 nan 8.270 nan 0.000 0.439 203 I N 0.495 121.145 120.570 0.134 0.000 2.286 203 I HA -0.263 3.905 4.170 -0.003 0.000 0.248 203 I C 2.170 178.416 176.117 0.215 0.000 1.115 203 I CA 0.968 62.368 61.300 0.167 0.000 1.392 203 I CB -0.276 37.840 38.000 0.193 0.000 1.065 203 I HN 0.122 nan 8.210 nan 0.000 0.418 204 L N -0.005 121.350 121.223 0.219 0.000 2.109 204 L HA -0.137 4.202 4.340 -0.003 0.000 0.207 204 L C 2.605 179.562 176.870 0.144 0.000 1.086 204 L CA 0.959 55.893 54.840 0.157 0.000 0.760 204 L CB -0.534 41.557 42.059 0.054 0.000 0.910 204 L HN 0.183 nan 8.230 nan 0.000 0.437 205 E N 0.361 120.625 120.200 0.106 0.000 2.106 205 E HA -0.123 4.226 4.350 -0.003 0.000 0.192 205 E C 2.205 178.855 176.600 0.083 0.000 0.984 205 E CA 1.264 57.705 56.400 0.069 0.000 0.806 205 E CB -0.374 29.357 29.700 0.053 0.000 0.750 205 E HN 0.477 nan 8.360 nan 0.000 0.458 206 G N 0.399 109.271 108.800 0.120 0.000 2.408 206 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.217 206 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.217 206 G C 1.468 176.487 174.900 0.198 0.000 1.150 206 G CA 0.491 45.668 45.100 0.130 0.000 0.776 206 G HN 0.359 nan 8.290 nan 0.000 0.542 207 W N 1.394 122.685 121.300 -0.016 0.000 2.355 207 W HA -0.083 4.576 4.660 -0.003 0.000 0.309 207 W C 2.401 178.885 176.519 -0.059 0.000 1.206 207 W CA 1.209 58.529 57.345 -0.042 0.000 1.284 207 W CB 0.094 29.518 29.460 -0.060 0.000 1.145 207 W HN 0.161 nan 8.180 nan 0.000 0.502 208 K N 0.321 120.668 120.400 -0.088 0.000 2.057 208 K HA -0.243 4.076 4.320 -0.003 0.000 0.207 208 K C 1.915 178.403 176.600 -0.187 0.000 1.049 208 K CA 1.664 57.805 56.287 -0.243 0.000 0.931 208 K CB -0.358 32.066 32.500 -0.126 0.000 0.714 208 K HN -0.074 nan 8.250 nan 0.000 0.440 209 K N 1.569 121.925 120.400 -0.074 0.000 2.057 209 K HA -0.156 4.162 4.320 -0.003 0.000 0.207 209 K C 2.064 178.630 176.600 -0.058 0.000 1.049 209 K CA 1.359 57.620 56.287 -0.044 0.000 0.931 209 K CB -0.093 32.411 32.500 0.006 0.000 0.714 209 K HN -0.015 nan 8.250 nan 0.000 0.440 210 R N 0.179 120.648 120.500 -0.052 0.000 2.081 210 R HA -0.057 4.282 4.340 -0.003 0.000 0.235 210 R C 2.014 178.222 176.300 -0.152 0.000 1.131 210 R CA 1.499 57.573 56.100 -0.044 0.000 0.960 210 R CB -0.336 30.002 30.300 0.063 0.000 0.856 210 R HN 0.232 nan 8.270 nan 0.000 0.436 211 L N 0.852 121.860 121.223 -0.357 0.000 2.549 211 L HA -0.115 4.223 4.340 -0.003 0.000 0.230 211 L C 1.834 178.542 176.870 -0.270 0.000 1.162 211 L CA 1.019 55.587 54.840 -0.454 0.000 0.834 211 L CB -0.240 41.378 42.059 -0.735 0.000 0.947 211 L HN 0.303 nan 8.230 nan 0.000 0.452 212 E N 0.136 120.246 120.200 -0.150 0.000 2.274 212 E HA -0.062 4.287 4.350 -0.003 0.000 0.194 212 E C 0.616 177.242 176.600 0.044 0.000 0.996 212 E CA 0.577 56.951 56.400 -0.044 0.000 0.840 212 E CB 0.186 29.869 29.700 -0.027 0.000 0.772 212 E HN 0.567 nan 8.360 nan 0.000 0.491 213 N N 0.181 118.904 118.700 0.039 0.000 2.307 213 N HA 0.064 4.802 4.740 -0.003 0.000 0.248 213 N C 1.011 176.595 175.510 0.124 0.000 1.322 213 N CA 0.158 53.272 53.050 0.107 0.000 0.861 213 N CB 0.704 39.239 38.487 0.081 0.000 1.303 213 N HN 0.066 nan 8.380 nan 0.000 0.498 214 I N -1.171 119.454 120.570 0.092 0.000 2.208 214 I HA -0.179 3.990 4.170 -0.003 0.000 0.245 214 I C 2.264 178.500 176.117 0.198 0.000 1.097 214 I CA 1.193 62.551 61.300 0.098 0.000 1.363 214 I CB -0.511 37.499 38.000 0.016 0.000 1.051 214 I HN 0.265 nan 8.210 nan 0.000 0.413 215 W N 2.370 123.750 121.300 0.132 0.000 2.387 215 W HA -0.197 4.461 4.660 -0.003 0.000 0.272 215 W C 1.018 177.615 176.519 0.130 0.000 1.224 215 W CA 1.503 58.959 57.345 0.185 0.000 1.210 215 W CB -0.030 29.603 29.460 0.288 0.000 1.125 215 W HN 0.278 nan 8.180 nan 0.000 0.572 216 D N 0.082 120.586 120.400 0.172 0.000 2.349 216 D HA 0.017 4.655 4.640 -0.003 0.000 0.214 216 D C 0.184 176.497 176.300 0.022 0.000 1.063 216 D CA 0.463 54.511 54.000 0.080 0.000 0.847 216 D CB 0.099 40.972 40.800 0.121 0.000 0.933 216 D HN 0.260 nan 8.370 nan 0.000 0.513 217 E N 0.572 120.781 120.200 0.014 0.000 2.392 217 E HA 0.154 4.503 4.350 -0.003 0.000 0.259 217 E C -0.073 176.518 176.600 -0.015 0.000 1.108 217 E CA 0.217 56.624 56.400 0.012 0.000 0.916 217 E CB 0.895 30.615 29.700 0.033 0.000 0.989 217 E HN -0.100 nan 8.360 nan 0.000 0.432 218 T N 3.330 117.889 114.554 0.007 0.000 2.845 218 T HA 0.315 4.663 4.350 -0.003 0.000 0.288 218 T C -2.258 172.457 174.700 0.026 0.000 0.980 218 T CA -1.565 60.541 62.100 0.011 0.000 1.071 218 T CB 1.062 69.943 68.868 0.022 0.000 0.941 218 T HN 0.271 nan 8.240 nan 0.000 0.487 219 P HA 0.338 nan 4.420 nan 0.000 0.276 219 P C -0.023 177.312 177.300 0.060 0.000 1.252 219 P CA -0.784 62.358 63.100 0.069 0.000 0.802 219 P CB 0.561 32.320 31.700 0.099 0.000 1.035 220 L N 0.254 121.504 121.223 0.045 0.000 2.473 220 L HA 0.102 4.441 4.340 -0.003 0.000 0.265 220 L C 0.630 177.399 176.870 -0.167 0.000 1.243 220 L CA -0.166 54.622 54.840 -0.087 0.000 0.822 220 L CB -0.259 41.676 42.059 -0.206 0.000 1.101 220 L HN 0.392 nan 8.230 nan 0.000 0.507 221 Y N 0.795 120.875 120.300 -0.368 0.000 2.320 221 Y HA 0.488 5.037 4.550 -0.002 0.000 0.334 221 Y C -0.971 174.630 175.900 -0.499 0.000 1.055 221 Y CA -0.507 57.427 58.100 -0.277 0.000 1.143 221 Y CB 0.761 39.142 38.460 -0.132 0.000 1.193 221 Y HN 0.173 nan 8.280 nan 0.000 0.477 222 F N 3.747 123.242 119.950 -0.757 0.000 2.565 222 F HA 0.642 5.168 4.527 -0.002 0.000 0.313 222 F C -0.005 175.412 175.800 -0.638 0.000 1.091 222 F CA -1.184 56.529 58.000 -0.479 0.000 0.915 222 F CB 1.621 40.326 39.000 -0.491 0.000 1.208 222 F HN 0.676 nan 8.300 nan 0.000 0.453 223 A N 4.170 126.997 122.820 0.011 0.000 2.537 223 A HA 0.394 4.713 4.320 -0.003 0.000 0.260 223 A C -2.395 175.292 177.584 0.171 0.000 1.082 223 A CA -1.000 51.094 52.037 0.094 0.000 0.765 223 A CB -0.920 18.224 19.000 0.241 0.000 1.019 223 A HN 0.396 nan 8.150 nan 0.000 0.507 224 P HA 0.031 nan 4.420 nan 0.000 0.267 224 P C 1.001 178.480 177.300 0.299 0.000 1.200 224 P CA 0.366 63.575 63.100 0.181 0.000 0.772 224 P CB 0.664 32.446 31.700 0.137 0.000 0.855 225 S N 0.310 116.153 115.700 0.239 0.000 2.474 225 S HA -0.136 4.333 4.470 -0.003 0.000 0.235 225 S C 1.636 176.435 174.600 0.333 0.000 0.997 225 S CA 1.061 59.430 58.200 0.281 0.000 0.949 225 S CB -1.165 62.127 63.200 0.155 0.000 0.766 225 S HN 0.536 nan 8.310 nan 0.000 0.517 226 S N 1.825 117.654 115.700 0.215 0.000 2.515 226 S HA 0.152 4.621 4.470 -0.003 0.000 0.231 226 S C 1.433 176.089 174.600 0.094 0.000 0.987 226 S CA 0.310 58.594 58.200 0.139 0.000 0.936 226 S CB -0.785 62.469 63.200 0.091 0.000 0.766 226 S HN 0.597 nan 8.310 nan 0.000 0.528 227 L N -0.220 121.044 121.223 0.068 0.000 2.592 227 L HA 0.424 4.762 4.340 -0.003 0.000 0.227 227 L C -0.411 176.192 176.870 -0.445 0.000 1.127 227 L CA -0.150 54.557 54.840 -0.221 0.000 0.884 227 L CB -0.304 41.518 42.059 -0.395 0.000 1.065 227 L HN 0.215 nan 8.230 nan 0.000 0.457 228 F N -1.435 118.528 119.950 0.022 0.000 2.579 228 F HA 0.366 4.892 4.527 -0.002 0.000 0.324 228 F C 0.253 176.080 175.800 0.045 0.000 1.058 228 F CA -1.201 56.826 58.000 0.044 0.000 0.944 228 F CB 0.983 40.038 39.000 0.091 0.000 1.245 228 F HN -0.245 nan 8.300 nan 0.000 0.477 229 D N 2.622 123.155 120.400 0.221 0.000 2.441 229 D HA 0.268 4.907 4.640 -0.003 0.000 0.221 229 D C -0.421 175.895 176.300 0.028 0.000 1.156 229 D CA 0.003 54.054 54.000 0.085 0.000 0.896 229 D CB 0.688 41.502 40.800 0.023 0.000 1.028 229 D HN 0.330 nan 8.370 nan 0.000 0.509 230 L N 5.078 126.328 121.223 0.045 0.000 2.462 230 L HA 0.218 4.556 4.340 -0.003 0.000 0.283 230 L C 0.550 177.259 176.870 -0.268 0.000 1.166 230 L CA -0.179 54.654 54.840 -0.011 0.000 0.964 230 L CB -0.589 41.578 42.059 0.179 0.000 1.294 230 L HN 0.360 nan 8.230 nan 0.000 0.449 231 N N 1.768 119.933 118.700 -0.892 0.000 4.851 231 N HA -0.098 4.640 4.740 -0.003 0.000 0.190 231 N C -0.258 174.792 175.510 -0.767 0.000 1.101 231 N CA -0.711 51.950 53.050 -0.647 0.000 0.958 231 N CB 0.214 38.568 38.487 -0.221 0.000 1.570 231 N HN 0.062 nan 8.380 nan 0.000 0.601 232 F N 1.179 120.850 119.950 -0.464 0.000 2.407 232 F HA 0.125 4.650 4.527 -0.002 0.000 0.299 232 F C 2.443 178.193 175.800 -0.083 0.000 1.097 232 F CA 1.127 59.047 58.000 -0.133 0.000 1.422 232 F CB -0.090 38.988 39.000 0.130 0.000 1.067 232 F HN 0.560 nan 8.300 nan 0.000 0.539 233 Q N -0.290 119.451 119.800 -0.099 0.000 2.234 233 Q HA -0.165 4.174 4.340 -0.003 0.000 0.206 233 Q C 2.105 177.995 176.000 -0.183 0.000 0.980 233 Q CA 1.502 57.220 55.803 -0.142 0.000 0.869 233 Q CB -0.184 28.509 28.738 -0.075 0.000 0.912 233 Q HN 0.482 nan 8.270 nan 0.000 0.436 234 A N -1.681 121.030 122.820 -0.181 0.000 2.035 234 A HA 0.366 4.685 4.320 -0.003 0.000 0.208 234 A C 1.403 178.924 177.584 -0.106 0.000 1.206 234 A CA 1.076 53.035 52.037 -0.131 0.000 0.773 234 A CB 0.400 19.341 19.000 -0.098 0.000 0.878 234 A HN 0.375 nan 8.150 nan 0.000 0.469 235 G N -1.800 106.939 108.800 -0.102 0.000 2.131 235 G HA2 -0.134 3.825 3.960 -0.003 0.000 0.201 235 G HA3 -0.134 3.825 3.960 -0.003 0.000 0.201 235 G C 0.292 175.463 174.900 0.452 0.000 1.000 235 G CA -0.233 44.979 45.100 0.186 0.000 0.680 235 G HN 0.889 nan 8.290 nan 0.000 0.514 236 F N -1.978 118.122 119.950 0.250 0.000 3.067 236 F HA -0.206 4.319 4.527 -0.002 0.000 0.279 236 F C 1.069 177.036 175.800 0.278 0.000 0.945 236 F CA 1.068 59.216 58.000 0.247 0.000 0.948 236 F CB -1.695 37.449 39.000 0.241 0.000 0.898 236 F HN 0.416 nan 8.300 nan 0.000 0.746 237 L N -0.421 121.011 121.223 0.348 0.000 2.358 237 L HA 0.516 4.854 4.340 -0.003 0.000 0.268 237 L C 0.858 177.913 176.870 0.309 0.000 1.032 237 L CA -1.192 53.853 54.840 0.342 0.000 0.805 237 L CB 1.097 43.270 42.059 0.190 0.000 1.253 237 L HN 0.110 nan 8.230 nan 0.000 0.452 238 M N 1.238 120.939 119.600 0.168 0.000 2.250 238 M HA -0.011 4.467 4.480 -0.003 0.000 0.337 238 M C 0.014 176.247 176.300 -0.111 0.000 1.161 238 M CA 0.317 55.490 55.300 -0.213 0.000 1.088 238 M CB 0.342 32.770 32.600 -0.286 0.000 1.639 238 M HN 0.355 nan 8.290 nan 0.000 0.447 239 K N 3.402 123.708 120.400 -0.157 0.000 2.451 239 K HA -0.024 4.295 4.320 -0.003 0.000 0.280 239 K C 0.976 177.531 176.600 -0.074 0.000 1.020 239 K CA 0.006 56.245 56.287 -0.079 0.000 1.008 239 K CB 0.671 33.126 32.500 -0.075 0.000 0.917 239 K HN 0.480 nan 8.250 nan 0.000 0.478 240 K N 3.047 123.421 120.400 -0.044 0.000 2.077 240 K HA -0.279 4.039 4.320 -0.003 0.000 0.213 240 K C 1.531 178.106 176.600 -0.042 0.000 1.051 240 K CA 1.999 58.264 56.287 -0.037 0.000 0.929 240 K CB -0.102 32.383 32.500 -0.025 0.000 0.715 240 K HN 0.745 nan 8.250 nan 0.000 0.451 241 E N 1.374 121.549 120.200 -0.040 0.000 2.058 241 E HA -0.157 4.192 4.350 -0.003 0.000 0.194 241 E C 2.189 178.760 176.600 -0.049 0.000 0.997 241 E CA 1.551 57.929 56.400 -0.037 0.000 0.801 241 E CB -0.827 28.855 29.700 -0.031 0.000 0.746 241 E HN 0.127 nan 8.360 nan 0.000 0.450 242 V N 2.167 122.038 119.914 -0.072 0.000 2.407 242 V HA -0.260 3.858 4.120 -0.003 0.000 0.248 242 V C 2.680 178.721 176.094 -0.088 0.000 1.055 242 V CA 2.064 64.308 62.300 -0.093 0.000 1.049 242 V CB -0.765 30.963 31.823 -0.158 0.000 0.662 242 V HN 0.230 nan 8.190 nan 0.000 0.455 243 Q N -0.063 119.686 119.800 -0.085 0.000 2.030 243 Q HA -0.241 4.097 4.340 -0.003 0.000 0.204 243 Q C 2.103 178.076 176.000 -0.044 0.000 0.986 243 Q CA 1.822 57.586 55.803 -0.065 0.000 0.843 243 Q CB -0.457 28.250 28.738 -0.051 0.000 0.904 243 Q HN 0.608 nan 8.270 nan 0.000 0.420 244 D N 0.914 121.292 120.400 -0.037 0.000 2.104 244 D HA -0.180 4.458 4.640 -0.003 0.000 0.194 244 D C 1.768 178.052 176.300 -0.026 0.000 0.994 244 D CA 0.961 54.945 54.000 -0.027 0.000 0.830 244 D CB -0.284 40.502 40.800 -0.024 0.000 0.959 244 D HN 0.251 nan 8.370 nan 0.000 0.452 245 E N 0.740 120.922 120.200 -0.029 0.000 2.401 245 E HA -0.173 4.176 4.350 -0.003 0.000 0.199 245 E C 1.145 177.731 176.600 -0.023 0.000 1.023 245 E CA 0.716 57.102 56.400 -0.024 0.000 0.859 245 E CB 0.233 29.918 29.700 -0.025 0.000 0.780 245 E HN 0.283 nan 8.360 nan 0.000 0.523 246 E N -0.003 120.180 120.200 -0.028 0.000 2.415 246 E HA 0.007 4.356 4.350 -0.003 0.000 0.197 246 E C 1.725 178.314 176.600 -0.019 0.000 1.007 246 E CA 0.024 56.410 56.400 -0.022 0.000 0.890 246 E CB 0.150 29.832 29.700 -0.030 0.000 0.891 246 E HN 0.262 nan 8.360 nan 0.000 0.496 247 K N 1.614 122.001 120.400 -0.021 0.000 2.113 247 K HA -0.114 4.204 4.320 -0.003 0.000 0.208 247 K C 1.293 177.879 176.600 -0.023 0.000 1.047 247 K CA 1.269 57.544 56.287 -0.021 0.000 0.928 247 K CB -0.272 32.217 32.500 -0.019 0.000 0.716 247 K HN 0.235 nan 8.250 nan 0.000 0.446 248 N N 1.109 119.795 118.700 -0.022 0.000 2.389 248 N HA 0.047 4.785 4.740 -0.003 0.000 0.237 248 N C -0.522 174.971 175.510 -0.028 0.000 1.148 248 N CA -0.018 53.017 53.050 -0.025 0.000 0.854 248 N CB 0.359 38.834 38.487 -0.020 0.000 1.115 248 N HN -0.111 nan 8.380 nan 0.000 0.492 249 K N 0.758 121.140 120.400 -0.030 0.000 2.259 249 K HA 0.259 4.578 4.320 -0.003 0.000 0.249 249 K C 0.675 177.230 176.600 -0.076 0.000 0.942 249 K CA -0.732 55.538 56.287 -0.028 0.000 0.816 249 K CB 2.579 35.082 32.500 0.004 0.000 1.155 249 K HN -0.154 nan 8.250 nan 0.000 0.428 250 K N 1.228 121.543 120.400 -0.141 0.000 2.076 250 K HA 0.119 4.438 4.320 -0.003 0.000 0.204 250 K C -0.298 176.019 176.600 -0.473 0.000 1.051 250 K CA 1.095 57.159 56.287 -0.371 0.000 0.949 250 K CB 0.198 32.344 32.500 -0.590 0.000 0.726 250 K HN 0.376 nan 8.250 nan 0.000 0.443 251 F N -0.232 119.714 119.950 -0.007 0.000 2.497 251 F HA 0.418 4.944 4.527 -0.003 0.000 0.331 251 F C 1.097 176.903 175.800 0.009 0.000 1.060 251 F CA -0.921 57.079 58.000 -0.001 0.000 0.989 251 F CB 0.966 39.958 39.000 -0.013 0.000 1.245 251 F HN -0.042 nan 8.300 nan 0.000 0.486 252 G N 0.334 109.283 108.800 0.248 0.000 2.535 252 G HA2 0.370 4.329 3.960 -0.003 0.000 0.282 252 G HA3 0.370 4.329 3.960 -0.003 0.000 0.282 252 G C 0.622 175.616 174.900 0.156 0.000 1.350 252 G CA -0.600 44.598 45.100 0.163 0.000 1.039 252 G HN 0.652 nan 8.290 nan 0.000 0.509 253 L N -0.455 120.869 121.223 0.169 0.000 2.102 253 L HA 0.169 4.508 4.340 -0.003 0.000 0.202 253 L C 1.472 178.517 176.870 0.291 0.000 1.076 253 L CA 1.271 56.256 54.840 0.241 0.000 0.761 253 L CB -0.427 41.800 42.059 0.280 0.000 0.921 253 L HN 0.654 nan 8.230 nan 0.000 0.444 254 S N -3.330 112.503 115.700 0.221 0.000 2.790 254 S HA 0.278 4.747 4.470 -0.003 0.000 0.292 254 S C 0.488 175.016 174.600 -0.120 0.000 1.197 254 S CA -0.623 57.642 58.200 0.109 0.000 0.851 254 S CB 1.560 64.897 63.200 0.227 0.000 1.217 254 S HN -0.233 nan 8.310 nan 0.000 0.526 255 V N 1.260 120.969 119.914 -0.342 0.000 2.287 255 V HA -0.027 4.092 4.120 -0.003 0.000 0.248 255 V C 2.566 178.188 176.094 -0.787 0.000 1.053 255 V CA 2.650 64.650 62.300 -0.500 0.000 1.027 255 V CB -1.451 30.110 31.823 -0.437 0.000 0.646 255 V HN 1.039 nan 8.190 nan 0.000 0.447 256 G N -1.819 105.945 108.800 -1.727 0.000 2.494 256 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.216 256 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.216 256 G C 0.809 175.399 174.900 -0.517 0.000 1.140 256 G CA 0.070 44.465 45.100 -1.176 0.000 0.801 256 G HN 0.655 nan 8.290 nan 0.000 0.536 257 H N -0.342 118.596 119.070 -0.221 0.000 2.499 257 H HA 0.238 4.793 4.556 -0.002 0.000 0.262 257 H C 1.328 176.601 175.328 -0.093 0.000 1.363 257 H CA -0.366 55.635 56.048 -0.079 0.000 1.072 257 H CB 0.060 29.890 29.762 0.114 0.000 1.602 257 H HN 0.650 nan 8.280 nan 0.000 0.526 258 H N -0.891 118.181 119.070 0.004 0.000 2.524 258 H HA 0.009 4.564 4.556 -0.003 0.000 0.282 258 H C 1.248 176.607 175.328 0.051 0.000 1.016 258 H CA 0.554 56.610 56.048 0.014 0.000 1.270 258 H CB 0.082 29.823 29.762 -0.036 0.000 1.394 258 H HN 0.320 nan 8.280 nan 0.000 0.568 259 L N -0.356 120.699 121.223 -0.279 0.000 4.491 259 L HA -0.335 4.004 4.340 -0.003 0.000 0.433 259 L C 1.605 178.459 176.870 -0.027 0.000 1.135 259 L CA 0.835 55.599 54.840 -0.128 0.000 0.971 259 L CB -1.512 40.537 42.059 -0.017 0.000 1.949 259 L HN 0.900 nan 8.230 nan 0.000 0.953 260 G N -1.489 107.383 108.800 0.119 0.000 2.194 260 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.236 260 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.236 260 G C 0.389 175.379 174.900 0.149 0.000 0.987 260 G CA 0.535 45.756 45.100 0.201 0.000 0.635 260 G HN 0.447 nan 8.290 nan 0.000 0.520 261 K N 0.528 121.006 120.400 0.131 0.000 2.632 261 K HA 0.705 5.024 4.320 -0.003 0.000 0.267 261 K C 0.588 177.246 176.600 0.096 0.000 1.028 261 K CA -0.312 56.015 56.287 0.066 0.000 1.045 261 K CB 0.352 32.867 32.500 0.025 0.000 1.400 261 K HN 0.077 nan 8.250 nan 0.000 0.522 262 S N 0.472 116.212 115.700 0.066 0.000 2.564 262 S HA 0.190 4.658 4.470 -0.003 0.000 0.278 262 S C 0.175 174.957 174.600 0.303 0.000 1.333 262 S CA -0.488 57.813 58.200 0.168 0.000 1.048 262 S CB 0.054 63.354 63.200 0.165 0.000 0.900 262 S HN 0.244 nan 8.310 nan 0.000 0.505 263 I N 4.293 124.985 120.570 0.202 0.000 2.371 263 I HA 0.228 4.397 4.170 -0.003 0.000 0.290 263 I C -2.113 174.040 176.117 0.059 0.000 1.028 263 I CA -2.314 59.059 61.300 0.122 0.000 1.345 263 I CB 0.753 38.766 38.000 0.022 0.000 1.407 263 I HN 0.341 nan 8.210 nan 0.000 0.501 264 P HA -0.009 nan 4.420 nan 0.000 0.261 264 P C -0.126 177.077 177.300 -0.162 0.000 1.203 264 P CA -0.198 62.757 63.100 -0.242 0.000 0.767 264 P CB -0.106 31.479 31.700 -0.191 0.000 0.785 265 T N 0.240 114.676 114.554 -0.197 0.000 2.891 265 T HA -0.045 4.304 4.350 -0.003 0.000 0.296 265 T C 0.289 174.945 174.700 -0.073 0.000 1.025 265 T CA -0.318 61.720 62.100 -0.102 0.000 1.149 265 T CB -0.346 68.462 68.868 -0.099 0.000 1.007 265 T HN 0.486 nan 8.240 nan 0.000 0.528 266 D N 1.264 121.648 120.400 -0.025 0.000 2.686 266 D HA -0.199 4.440 4.640 -0.003 0.000 0.235 266 D C 0.788 177.081 176.300 -0.012 0.000 1.160 266 D CA 1.118 55.116 54.000 -0.003 0.000 0.645 266 D CB -1.568 39.230 40.800 -0.002 0.000 1.039 266 D HN 0.906 nan 8.370 nan 0.000 0.423 267 N N 0.060 118.753 118.700 -0.012 0.000 2.244 267 N HA -0.165 4.574 4.740 -0.003 0.000 0.183 267 N C 1.158 176.662 175.510 -0.010 0.000 1.016 267 N CA 1.184 54.224 53.050 -0.016 0.000 0.866 267 N CB 0.234 38.721 38.487 0.001 0.000 0.980 267 N HN 0.126 nan 8.380 nan 0.000 0.430 268 Q N -0.619 119.209 119.800 0.046 0.000 2.198 268 Q HA 0.296 4.635 4.340 -0.003 0.000 0.209 268 Q C 0.675 176.716 176.000 0.069 0.000 0.848 268 Q CA 0.067 55.920 55.803 0.082 0.000 0.974 268 Q CB 0.873 29.728 28.738 0.196 0.000 1.115 268 Q HN 0.559 nan 8.270 nan 0.000 0.494 269 I N -1.199 119.397 120.570 0.044 0.000 4.607 269 I HA 0.114 4.283 4.170 -0.003 0.000 0.324 269 I C 0.047 176.183 176.117 0.030 0.000 1.279 269 I CA 0.177 61.503 61.300 0.044 0.000 1.286 269 I CB 0.814 38.847 38.000 0.056 0.000 1.265 269 I HN -0.235 nan 8.210 nan 0.000 0.446 270 K N 1.895 122.303 120.400 0.014 0.000 2.378 270 K HA 0.681 5.000 4.320 -0.003 0.000 0.252 270 K C -0.636 175.961 176.600 -0.005 0.000 0.931 270 K CA -0.367 55.924 56.287 0.007 0.000 0.794 270 K CB 2.544 35.042 32.500 -0.003 0.000 1.181 270 K HN -0.010 nan 8.250 nan 0.000 0.425 271 A N 2.401 125.225 122.820 0.005 0.000 2.280 271 A HA 0.710 5.029 4.320 -0.003 0.000 0.268 271 A C -0.097 177.486 177.584 -0.003 0.000 1.111 271 A CA 0.136 52.177 52.037 0.007 0.000 0.814 271 A CB 0.287 19.300 19.000 0.022 0.000 1.093 271 A HN 0.754 nan 8.150 nan 0.000 0.498 272 R N -1.612 118.893 120.500 0.009 0.000 4.160 272 R HA -0.070 4.269 4.340 -0.003 0.000 0.361 272 R C -1.040 175.228 176.300 -0.053 0.000 0.245 272 R CA 0.761 56.856 56.100 -0.008 0.000 1.170 272 R CB -0.824 29.464 30.300 -0.020 0.000 1.206 272 R HN 1.109 nan 8.270 nan 0.000 0.452 273 K N 0.000 120.344 120.400 -0.093 0.000 2.780 273 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 273 K CA 0.000 56.159 56.287 -0.213 0.000 0.838 273 K CB 0.000 32.296 32.500 -0.339 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543