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 1ywt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MERASLIQKA KLAEQAERYE DMAAFMKGAV EKGEELSCEE RNLLSVAYKN DATA SEQUENCE VVGGQRAAWR VLSSIEQKSX XXXXXXXXPE VREYREKVET ELQGVCDTVL DATA SEQUENCE GLLDSHLIKE AGDAESRVFY LKMKGDYYRY LAEVATGDDK KRIIDSARSA DATA SEQUENCE YQEAMDISKK EMPPTNPIRL GLALNFSVFH YEIANSPEEA ISLAKTTFDE DATA SEQUENCE AMADLHTLSE DSYKDSTLIM QLLRDNLTLW T 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 E N 0.995 121.192 120.200 -0.005 0.000 2.354 2 E HA 0.232 4.582 4.350 0.001 0.000 0.269 2 E C 0.431 177.024 176.600 -0.013 0.000 1.036 2 E CA -0.272 56.123 56.400 -0.008 0.000 0.876 2 E CB 1.655 31.347 29.700 -0.014 0.000 1.009 2 E HN 0.567 nan 8.360 nan 0.000 0.416 3 R N 2.704 123.200 120.500 -0.007 0.000 2.103 3 R HA -0.263 4.077 4.340 0.001 0.000 0.242 3 R C 1.928 178.215 176.300 -0.021 0.000 1.142 3 R CA 1.842 57.937 56.100 -0.007 0.000 0.960 3 R CB -0.274 30.025 30.300 -0.001 0.000 0.858 3 R HN 0.674 nan 8.270 nan 0.000 0.439 4 A N 0.366 123.171 122.820 -0.024 0.000 1.917 4 A HA -0.226 4.095 4.320 0.001 0.000 0.219 4 A C 2.191 179.741 177.584 -0.056 0.000 1.182 4 A CA 2.230 54.247 52.037 -0.034 0.000 0.633 4 A CB -0.686 18.297 19.000 -0.028 0.000 0.819 4 A HN 0.650 nan 8.150 nan 0.000 0.448 5 S N -0.454 115.207 115.700 -0.065 0.000 2.414 5 S HA 0.041 4.511 4.470 0.001 0.000 0.227 5 S C 1.868 176.367 174.600 -0.169 0.000 1.022 5 S CA 1.022 59.160 58.200 -0.105 0.000 0.958 5 S CB -0.632 62.516 63.200 -0.087 0.000 0.797 5 S HN 0.423 nan 8.310 nan 0.000 0.493 6 L N 0.838 121.988 121.223 -0.121 0.000 2.042 6 L HA -0.071 4.269 4.340 0.001 0.000 0.210 6 L C 2.548 179.327 176.870 -0.153 0.000 1.076 6 L CA 1.040 55.802 54.840 -0.131 0.000 0.749 6 L CB -0.552 41.508 42.059 0.001 0.000 0.893 6 L HN 0.295 nan 8.230 nan 0.000 0.432 7 I N -0.210 120.308 120.570 -0.087 0.000 2.286 7 I HA -0.276 3.895 4.170 0.001 0.000 0.248 7 I C 2.567 178.621 176.117 -0.105 0.000 1.115 7 I CA 1.368 62.630 61.300 -0.062 0.000 1.392 7 I CB -0.949 37.030 38.000 -0.036 0.000 1.065 7 I HN 0.376 nan 8.210 nan 0.000 0.418 8 Q N 1.614 121.330 119.800 -0.140 0.000 2.119 8 Q HA -0.165 4.176 4.340 0.001 0.000 0.201 8 Q C 2.068 177.930 176.000 -0.229 0.000 0.972 8 Q CA 1.731 57.445 55.803 -0.149 0.000 0.847 8 Q CB -0.131 28.528 28.738 -0.131 0.000 0.903 8 Q HN 0.373 nan 8.270 nan 0.000 0.433 9 K N -0.414 119.732 120.400 -0.424 0.000 2.211 9 K HA 0.015 4.335 4.320 0.001 0.000 0.203 9 K C 1.985 178.303 176.600 -0.470 0.000 1.050 9 K CA 0.823 56.688 56.287 -0.703 0.000 0.945 9 K CB -0.125 31.408 32.500 -1.611 0.000 0.732 9 K HN 0.273 nan 8.250 nan 0.000 0.451 10 A N 2.121 124.790 122.820 -0.253 0.000 1.898 10 A HA -0.190 4.131 4.320 0.001 0.000 0.216 10 A C 1.900 179.492 177.584 0.013 0.000 1.181 10 A CA 1.473 53.543 52.037 0.055 0.000 0.620 10 A CB -0.265 18.786 19.000 0.084 0.000 0.819 10 A HN 0.176 nan 8.150 nan 0.000 0.442 11 K N -0.270 120.108 120.400 -0.036 0.000 2.103 11 K HA -0.052 4.268 4.320 0.001 0.000 0.207 11 K C 1.795 178.374 176.600 -0.035 0.000 1.048 11 K CA 1.380 57.652 56.287 -0.025 0.000 0.930 11 K CB -0.373 32.105 32.500 -0.036 0.000 0.716 11 K HN 0.471 nan 8.250 nan 0.000 0.444 12 L N 0.278 121.465 121.223 -0.060 0.000 2.056 12 L HA -0.147 4.193 4.340 0.001 0.000 0.207 12 L C 2.603 179.454 176.870 -0.032 0.000 1.078 12 L CA 1.035 55.844 54.840 -0.052 0.000 0.749 12 L CB -0.626 41.386 42.059 -0.078 0.000 0.901 12 L HN 0.204 nan 8.230 nan 0.000 0.433 13 A N 0.188 123.012 122.820 0.006 0.000 1.865 13 A HA -0.306 4.014 4.320 0.001 0.000 0.217 13 A C 2.260 179.766 177.584 -0.129 0.000 1.191 13 A CA 2.161 54.201 52.037 0.006 0.000 0.623 13 A CB -0.688 18.395 19.000 0.138 0.000 0.826 13 A HN 0.501 nan 8.150 nan 0.000 0.444 14 E N -0.833 119.309 120.200 -0.096 0.000 2.160 14 E HA -0.246 4.104 4.350 0.001 0.000 0.195 14 E C 2.101 178.631 176.600 -0.117 0.000 0.991 14 E CA 1.215 57.536 56.400 -0.132 0.000 0.810 14 E CB -0.112 29.598 29.700 0.017 0.000 0.742 14 E HN 0.622 nan 8.360 nan 0.000 0.466 15 Q N -0.193 119.565 119.800 -0.070 0.000 2.050 15 Q HA -0.105 4.235 4.340 0.001 0.000 0.202 15 Q C 1.925 177.885 176.000 -0.067 0.000 0.980 15 Q CA 1.492 57.267 55.803 -0.048 0.000 0.840 15 Q CB -0.206 28.512 28.738 -0.034 0.000 0.898 15 Q HN 0.353 nan 8.270 nan 0.000 0.424 16 A N 0.485 123.251 122.820 -0.091 0.000 2.278 16 A HA 0.012 4.332 4.320 0.001 0.000 0.212 16 A C 0.109 177.601 177.584 -0.154 0.000 1.213 16 A CA 0.110 52.093 52.037 -0.090 0.000 0.840 16 A CB -0.198 18.764 19.000 -0.064 0.000 0.866 16 A HN 0.432 nan 8.150 nan 0.000 0.489 17 E N -0.874 119.161 120.200 -0.275 0.000 2.360 17 E HA -0.209 4.141 4.350 0.001 0.000 0.238 17 E C -0.303 175.934 176.600 -0.605 0.000 1.186 17 E CA 0.415 56.497 56.400 -0.530 0.000 0.719 17 E CB -1.160 28.455 29.700 -0.142 0.000 1.236 17 E HN 0.656 nan 8.360 nan 0.000 0.386 18 R N 0.588 120.777 120.500 -0.518 0.000 3.050 18 R HA 0.155 4.495 4.340 0.001 0.000 0.275 18 R C 0.292 176.416 176.300 -0.292 0.000 1.373 18 R CA -0.311 55.613 56.100 -0.293 0.000 1.612 18 R CB 0.206 30.424 30.300 -0.137 0.000 1.218 18 R HN 0.188 nan 8.270 nan 0.000 0.621 19 Y N 0.424 120.710 120.300 -0.023 0.000 2.207 19 Y HA -0.270 4.280 4.550 0.001 0.000 0.287 19 Y C 2.268 178.102 175.900 -0.111 0.000 1.156 19 Y CA 1.262 59.331 58.100 -0.051 0.000 1.182 19 Y CB -0.030 38.410 38.460 -0.034 0.000 0.979 19 Y HN 0.464 nan 8.280 nan 0.000 0.521 20 E N 0.176 120.391 120.200 0.025 0.000 2.051 20 E HA -0.222 4.129 4.350 0.001 0.000 0.192 20 E C 1.506 178.005 176.600 -0.169 0.000 0.991 20 E CA 1.447 57.807 56.400 -0.066 0.000 0.799 20 E CB -0.020 29.656 29.700 -0.040 0.000 0.748 20 E HN 0.416 nan 8.360 nan 0.000 0.449 21 D N 0.194 120.481 120.400 -0.189 0.000 2.117 21 D HA -0.187 4.453 4.640 0.001 0.000 0.197 21 D C 1.903 177.970 176.300 -0.389 0.000 0.987 21 D CA 0.936 54.714 54.000 -0.370 0.000 0.829 21 D CB -0.271 40.381 40.800 -0.246 0.000 0.961 21 D HN 0.241 nan 8.370 nan 0.000 0.460 22 M N 0.505 120.047 119.600 -0.096 0.000 2.080 22 M HA -0.200 4.280 4.480 0.001 0.000 0.260 22 M C 1.990 178.266 176.300 -0.040 0.000 1.068 22 M CA 1.851 57.191 55.300 0.065 0.000 1.109 22 M CB 0.057 32.685 32.600 0.047 0.000 1.342 22 M HN 0.007 nan 8.290 nan 0.000 0.405 23 A N 0.116 122.802 122.820 -0.223 0.000 1.933 23 A HA -0.021 4.299 4.320 0.001 0.000 0.218 23 A C 2.280 179.682 177.584 -0.304 0.000 1.175 23 A CA 1.792 53.528 52.037 -0.501 0.000 0.628 23 A CB -1.064 17.315 19.000 -1.034 0.000 0.814 23 A HN 0.681 nan 8.150 nan 0.000 0.444 24 A N -0.863 121.797 122.820 -0.267 0.000 1.873 24 A HA 0.007 4.327 4.320 0.001 0.000 0.215 24 A C 2.031 179.550 177.584 -0.107 0.000 1.186 24 A CA 1.317 53.229 52.037 -0.209 0.000 0.616 24 A CB -0.799 17.998 19.000 -0.337 0.000 0.823 24 A HN 0.513 nan 8.150 nan 0.000 0.442 25 F N -0.744 119.178 119.950 -0.046 0.000 2.069 25 F HA -0.275 4.252 4.527 0.001 0.000 0.298 25 F C 2.734 178.522 175.800 -0.020 0.000 1.113 25 F CA 1.227 59.208 58.000 -0.031 0.000 1.214 25 F CB -0.327 38.652 39.000 -0.035 0.000 0.978 25 F HN 0.107 nan 8.300 nan 0.000 0.474 26 M N 0.403 120.115 119.600 0.186 0.000 2.106 26 M HA -0.244 4.236 4.480 0.001 0.000 0.259 26 M C 2.092 178.451 176.300 0.099 0.000 1.068 26 M CA 1.576 56.949 55.300 0.123 0.000 1.100 26 M CB -1.204 31.466 32.600 0.116 0.000 1.351 26 M HN 0.118 nan 8.290 nan 0.000 0.404 27 K N -0.264 120.194 120.400 0.097 0.000 2.097 27 K HA -0.126 4.194 4.320 0.001 0.000 0.206 27 K C 1.960 178.561 176.600 0.001 0.000 1.049 27 K CA 1.595 57.919 56.287 0.062 0.000 0.933 27 K CB -0.325 32.225 32.500 0.084 0.000 0.717 27 K HN 0.412 nan 8.250 nan 0.000 0.442 28 G N 0.257 109.079 108.800 0.036 0.000 2.408 28 G HA2 -0.204 3.756 3.960 0.001 0.000 0.217 28 G HA3 -0.204 3.756 3.960 0.001 0.000 0.217 28 G C 1.529 176.439 174.900 0.017 0.000 1.150 28 G CA 0.795 45.913 45.100 0.030 0.000 0.776 28 G HN 0.418 nan 8.290 nan 0.000 0.542 29 A N 0.144 122.985 122.820 0.036 0.000 1.930 29 A HA 0.143 4.464 4.320 0.001 0.000 0.217 29 A C 2.571 180.151 177.584 -0.007 0.000 1.175 29 A CA 1.625 53.674 52.037 0.020 0.000 0.627 29 A CB -0.457 18.564 19.000 0.034 0.000 0.815 29 A HN 0.226 nan 8.150 nan 0.000 0.443 30 V N 0.494 120.388 119.914 -0.034 0.000 2.307 30 V HA -0.238 3.882 4.120 0.001 0.000 0.245 30 V C 2.125 178.116 176.094 -0.173 0.000 1.045 30 V CA 2.090 64.335 62.300 -0.092 0.000 1.024 30 V CB -0.886 30.853 31.823 -0.139 0.000 0.651 30 V HN 0.648 nan 8.190 nan 0.000 0.449 31 E N -0.132 119.923 120.200 -0.241 0.000 2.515 31 E HA -0.151 4.199 4.350 0.001 0.000 0.201 31 E C 1.784 178.371 176.600 -0.022 0.000 1.071 31 E CA 0.207 56.465 56.400 -0.237 0.000 0.880 31 E CB -0.085 29.501 29.700 -0.189 0.000 0.828 31 E HN 0.416 nan 8.360 nan 0.000 0.540 32 K N -0.318 120.075 120.400 -0.011 0.000 2.442 32 K HA -0.053 4.268 4.320 0.001 0.000 0.198 32 K C 1.529 178.154 176.600 0.041 0.000 1.042 32 K CA 0.918 57.215 56.287 0.018 0.000 0.958 32 K CB 0.265 32.771 32.500 0.011 0.000 0.766 32 K HN 0.359 nan 8.250 nan 0.000 0.474 33 G N 0.937 109.780 108.800 0.072 0.000 2.284 33 G HA2 -0.249 3.711 3.960 0.001 0.000 0.230 33 G HA3 -0.249 3.711 3.960 0.001 0.000 0.230 33 G C -0.104 174.831 174.900 0.059 0.000 1.021 33 G CA -0.091 45.062 45.100 0.089 0.000 0.619 33 G HN 0.399 nan 8.290 nan 0.000 0.510 34 E N 1.388 121.611 120.200 0.039 0.000 2.301 34 E HA 0.472 4.822 4.350 0.001 0.000 0.275 34 E C 0.133 176.751 176.600 0.030 0.000 1.030 34 E CA -0.522 55.895 56.400 0.028 0.000 0.852 34 E CB 1.069 30.781 29.700 0.020 0.000 1.060 34 E HN 0.530 nan 8.360 nan 0.000 0.401 35 E N 1.459 121.678 120.200 0.031 0.000 2.442 35 E HA 0.033 4.383 4.350 0.001 0.000 0.260 35 E C -0.385 176.244 176.600 0.048 0.000 1.148 35 E CA 0.155 56.581 56.400 0.044 0.000 0.976 35 E CB 0.500 30.232 29.700 0.052 0.000 0.967 35 E HN 0.258 nan 8.360 nan 0.000 0.454 36 L N 1.134 122.404 121.223 0.079 0.000 2.334 36 L HA 0.351 4.692 4.340 0.001 0.000 0.275 36 L C 0.476 177.360 176.870 0.023 0.000 1.036 36 L CA -0.971 53.903 54.840 0.058 0.000 0.807 36 L CB 1.370 43.482 42.059 0.088 0.000 1.231 36 L HN 0.547 nan 8.230 nan 0.000 0.438 37 S N -0.325 115.370 115.700 -0.009 0.000 2.634 37 S HA 0.050 4.521 4.470 0.001 0.000 0.261 37 S C 1.112 175.659 174.600 -0.090 0.000 1.271 37 S CA -0.616 57.562 58.200 -0.036 0.000 0.985 37 S CB 1.224 64.409 63.200 -0.026 0.000 0.968 37 S HN 0.815 nan 8.310 nan 0.000 0.568 38 C N 0.540 119.778 119.300 -0.104 0.000 2.413 38 C HA -0.117 4.343 4.460 0.001 0.000 0.276 38 C C 2.728 177.636 174.990 -0.137 0.000 1.236 38 C CA 1.716 60.639 59.018 -0.159 0.000 1.735 38 C CB -1.743 25.934 27.740 -0.105 0.000 2.031 38 C HN 1.096 nan 8.230 nan 0.000 0.474 39 E N 0.163 120.319 120.200 -0.072 0.000 2.058 39 E HA -0.259 4.091 4.350 0.001 0.000 0.194 39 E C 2.000 178.578 176.600 -0.035 0.000 0.997 39 E CA 1.722 58.097 56.400 -0.041 0.000 0.801 39 E CB -0.310 29.377 29.700 -0.022 0.000 0.746 39 E HN 0.727 nan 8.360 nan 0.000 0.450 40 E N 0.145 120.323 120.200 -0.036 0.000 2.077 40 E HA -0.185 4.166 4.350 0.001 0.000 0.193 40 E C 2.348 178.940 176.600 -0.013 0.000 0.989 40 E CA 0.754 57.148 56.400 -0.009 0.000 0.800 40 E CB -0.072 29.629 29.700 0.002 0.000 0.746 40 E HN 0.179 nan 8.360 nan 0.000 0.452 41 R N 0.647 121.079 120.500 -0.113 0.000 2.083 41 R HA -0.128 4.213 4.340 0.001 0.000 0.237 41 R C 2.092 178.327 176.300 -0.109 0.000 1.137 41 R CA 1.350 57.301 56.100 -0.248 0.000 0.951 41 R CB -0.113 29.715 30.300 -0.786 0.000 0.851 41 R HN 0.189 nan 8.270 nan 0.000 0.434 42 N N 0.549 119.203 118.700 -0.075 0.000 2.188 42 N HA -0.134 4.606 4.740 0.001 0.000 0.184 42 N C 1.897 177.491 175.510 0.141 0.000 1.018 42 N CA 0.956 54.066 53.050 0.100 0.000 0.858 42 N CB -0.078 38.448 38.487 0.065 0.000 0.989 42 N HN 0.226 nan 8.380 nan 0.000 0.426 43 L N 0.535 121.816 121.223 0.096 0.000 2.042 43 L HA -0.173 4.168 4.340 0.001 0.000 0.210 43 L C 2.379 179.342 176.870 0.155 0.000 1.076 43 L CA 0.696 55.603 54.840 0.112 0.000 0.749 43 L CB -0.396 41.709 42.059 0.078 0.000 0.893 43 L HN 0.129 nan 8.230 nan 0.000 0.432 44 L N -0.161 121.172 121.223 0.183 0.000 2.017 44 L HA -0.216 4.125 4.340 0.001 0.000 0.208 44 L C 2.812 179.893 176.870 0.352 0.000 1.073 44 L CA 2.275 57.273 54.840 0.264 0.000 0.745 44 L CB -0.506 41.723 42.059 0.283 0.000 0.894 44 L HN 0.373 nan 8.230 nan 0.000 0.432 45 S N -2.142 113.784 115.700 0.377 0.000 2.406 45 S HA -0.104 4.366 4.470 0.001 0.000 0.228 45 S C 1.930 176.706 174.600 0.294 0.000 1.020 45 S CA 1.057 59.490 58.200 0.388 0.000 0.965 45 S CB -1.034 62.411 63.200 0.408 0.000 0.798 45 S HN 0.235 nan 8.310 nan 0.000 0.488 46 V N 2.572 122.624 119.914 0.231 0.000 2.343 46 V HA -0.112 4.009 4.120 0.001 0.000 0.247 46 V C 3.154 179.337 176.094 0.148 0.000 1.051 46 V CA 1.676 64.074 62.300 0.164 0.000 1.036 46 V CB -1.497 30.422 31.823 0.160 0.000 0.654 46 V HN 0.664 nan 8.190 nan 0.000 0.451 47 A N -0.951 121.968 122.820 0.164 0.000 1.858 47 A HA -0.240 4.081 4.320 0.001 0.000 0.216 47 A C 2.086 179.670 177.584 0.000 0.000 1.190 47 A CA 2.038 54.131 52.037 0.093 0.000 0.617 47 A CB -0.842 18.132 19.000 -0.044 0.000 0.827 47 A HN 0.543 nan 8.150 nan 0.000 0.443 48 Y N -0.261 120.125 120.300 0.144 0.000 2.293 48 Y HA -0.105 4.446 4.550 0.001 0.000 0.291 48 Y C 2.388 178.404 175.900 0.193 0.000 1.137 48 Y CA 1.710 59.901 58.100 0.152 0.000 1.202 48 Y CB -0.194 38.337 38.460 0.117 0.000 0.990 48 Y HN 0.299 nan 8.280 nan 0.000 0.537 49 K N 0.648 121.232 120.400 0.307 0.000 2.057 49 K HA -0.137 4.183 4.320 0.001 0.000 0.207 49 K C 1.670 178.261 176.600 -0.014 0.000 1.049 49 K CA 1.619 57.999 56.287 0.156 0.000 0.931 49 K CB -0.338 32.233 32.500 0.118 0.000 0.714 49 K HN 0.212 nan 8.250 nan 0.000 0.440 50 N N -0.114 118.519 118.700 -0.112 0.000 2.106 50 N HA -0.128 4.613 4.740 0.001 0.000 0.188 50 N C 1.759 177.181 175.510 -0.147 0.000 1.029 50 N CA 1.565 54.427 53.050 -0.314 0.000 0.848 50 N CB -0.134 37.805 38.487 -0.913 0.000 1.007 50 N HN 0.001 nan 8.380 nan 0.000 0.423 51 V N 1.119 121.019 119.914 -0.024 0.000 2.255 51 V HA -0.162 3.958 4.120 0.001 0.000 0.247 51 V C 2.428 178.543 176.094 0.034 0.000 1.051 51 V CA 1.317 63.639 62.300 0.037 0.000 1.018 51 V CB -0.633 31.230 31.823 0.067 0.000 0.641 51 V HN 0.091 nan 8.190 nan 0.000 0.445 52 V N 0.675 120.627 119.914 0.064 0.000 2.515 52 V HA -0.122 3.999 4.120 0.001 0.000 0.250 52 V C 2.449 178.456 176.094 -0.145 0.000 1.058 52 V CA 2.093 64.384 62.300 -0.014 0.000 1.064 52 V CB -0.597 31.244 31.823 0.030 0.000 0.675 52 V HN 0.606 nan 8.190 nan 0.000 0.461 53 G N -0.439 108.272 108.800 -0.147 0.000 2.418 53 G HA2 -0.179 3.781 3.960 0.001 0.000 0.217 53 G HA3 -0.179 3.781 3.960 0.001 0.000 0.217 53 G C 1.576 176.421 174.900 -0.092 0.000 1.158 53 G CA 0.855 45.860 45.100 -0.158 0.000 0.771 53 G HN 0.623 nan 8.290 nan 0.000 0.545 54 G N 0.278 109.042 108.800 -0.059 0.000 2.421 54 G HA2 -0.177 3.783 3.960 0.001 0.000 0.216 54 G HA3 -0.177 3.783 3.960 0.001 0.000 0.216 54 G C 1.814 176.714 174.900 -0.001 0.000 1.171 54 G CA 1.113 46.202 45.100 -0.018 0.000 0.775 54 G HN 0.520 nan 8.290 nan 0.000 0.543 55 Q N -0.145 119.651 119.800 -0.007 0.000 2.084 55 Q HA -0.019 4.321 4.340 0.001 0.000 0.202 55 Q C 2.802 178.822 176.000 0.033 0.000 0.978 55 Q CA 0.985 56.796 55.803 0.012 0.000 0.844 55 Q CB -0.159 28.579 28.738 0.001 0.000 0.898 55 Q HN 0.378 nan 8.270 nan 0.000 0.426 56 R N 0.346 120.824 120.500 -0.037 0.000 2.091 56 R HA -0.131 4.210 4.340 0.001 0.000 0.238 56 R C 2.300 178.658 176.300 0.097 0.000 1.136 56 R CA 1.248 57.336 56.100 -0.020 0.000 0.959 56 R CB -0.387 29.812 30.300 -0.168 0.000 0.856 56 R HN 0.230 nan 8.270 nan 0.000 0.437 57 A N 1.132 123.979 122.820 0.045 0.000 1.898 57 A HA -0.087 4.233 4.320 0.001 0.000 0.216 57 A C 2.372 180.004 177.584 0.080 0.000 1.181 57 A CA 1.565 53.638 52.037 0.060 0.000 0.620 57 A CB -0.677 18.337 19.000 0.024 0.000 0.819 57 A HN 0.393 nan 8.150 nan 0.000 0.442 58 A N -1.345 121.518 122.820 0.072 0.000 1.865 58 A HA -0.215 4.106 4.320 0.001 0.000 0.217 58 A C 2.008 179.625 177.584 0.055 0.000 1.191 58 A CA 1.682 53.750 52.037 0.052 0.000 0.623 58 A CB -1.092 17.926 19.000 0.030 0.000 0.826 58 A HN 0.832 nan 8.150 nan 0.000 0.444 59 W N 0.589 121.843 121.300 -0.076 0.000 2.317 59 W HA -0.237 4.424 4.660 0.000 0.000 0.318 59 W C 2.541 179.035 176.519 -0.041 0.000 1.227 59 W CA 2.390 59.691 57.345 -0.073 0.000 1.269 59 W CB -0.203 29.221 29.460 -0.060 0.000 1.155 59 W HN 0.264 nan 8.180 nan 0.000 0.484 60 R N -0.578 120.082 120.500 0.266 0.000 2.091 60 R HA -0.186 4.154 4.340 0.001 0.000 0.238 60 R C 1.981 178.252 176.300 -0.050 0.000 1.136 60 R CA 1.978 58.150 56.100 0.119 0.000 0.959 60 R CB -1.114 29.302 30.300 0.194 0.000 0.856 60 R HN 0.175 nan 8.270 nan 0.000 0.437 61 V N 1.568 121.468 119.914 -0.022 0.000 2.295 61 V HA -0.254 3.866 4.120 0.001 0.000 0.246 61 V C 2.339 178.379 176.094 -0.089 0.000 1.049 61 V CA 1.757 64.036 62.300 -0.035 0.000 1.024 61 V CB -0.435 31.388 31.823 0.000 0.000 0.648 61 V HN 0.266 nan 8.190 nan 0.000 0.447 62 L N 0.682 121.819 121.223 -0.143 0.000 1.976 62 L HA -0.170 4.170 4.340 0.001 0.000 0.209 62 L C 2.802 179.506 176.870 -0.277 0.000 1.071 62 L CA 2.006 56.736 54.840 -0.184 0.000 0.746 62 L CB -0.892 41.027 42.059 -0.233 0.000 0.890 62 L HN 0.548 nan 8.230 nan 0.000 0.432 63 S N -0.464 114.933 115.700 -0.504 0.000 2.402 63 S HA -0.215 4.255 4.470 0.001 0.000 0.233 63 S C 2.096 176.531 174.600 -0.276 0.000 1.030 63 S CA 1.428 59.312 58.200 -0.527 0.000 1.003 63 S CB -0.771 61.837 63.200 -0.986 0.000 0.813 63 S HN 0.570 nan 8.310 nan 0.000 0.477 64 S N 2.100 117.681 115.700 -0.198 0.000 2.387 64 S HA 0.107 4.578 4.470 0.001 0.000 0.226 64 S C 1.857 176.408 174.600 -0.081 0.000 1.026 64 S CA 0.824 58.961 58.200 -0.105 0.000 0.972 64 S CB -0.867 62.296 63.200 -0.062 0.000 0.814 64 S HN 0.558 nan 8.310 nan 0.000 0.477 65 I N 2.046 122.567 120.570 -0.083 0.000 2.394 65 I HA -0.142 4.028 4.170 0.001 0.000 0.251 65 I C 2.883 178.965 176.117 -0.057 0.000 1.136 65 I CA 1.687 62.954 61.300 -0.055 0.000 1.425 65 I CB -0.324 37.653 38.000 -0.039 0.000 1.079 65 I HN 0.482 nan 8.210 nan 0.000 0.425 66 E N 0.960 121.108 120.200 -0.087 0.000 2.072 66 E HA -0.256 4.094 4.350 0.001 0.000 0.191 66 E C 2.154 178.717 176.600 -0.061 0.000 0.985 66 E CA 1.190 57.544 56.400 -0.077 0.000 0.801 66 E CB 0.063 29.695 29.700 -0.113 0.000 0.750 66 E HN 0.506 nan 8.360 nan 0.000 0.452 67 Q N 0.183 119.942 119.800 -0.068 0.000 2.172 67 Q HA -0.009 4.331 4.340 0.001 0.000 0.200 67 Q C 0.497 176.477 176.000 -0.033 0.000 0.964 67 Q CA 0.716 56.491 55.803 -0.047 0.000 0.855 67 Q CB 0.160 28.868 28.738 -0.050 0.000 0.918 67 Q HN 0.039 nan 8.270 nan 0.000 0.444 68 K N 2.487 122.867 120.400 -0.033 0.000 2.480 68 K HA 0.083 4.403 4.320 0.001 0.000 0.241 68 K C -0.234 176.354 176.600 -0.019 0.000 1.261 68 K CA 0.101 56.375 56.287 -0.023 0.000 1.193 68 K CB -0.233 32.254 32.500 -0.021 0.000 1.598 68 K HN 0.270 nan 8.250 nan 0.000 0.278 80 E N 1.325 121.534 120.200 0.016 0.000 2.072 80 E HA -0.058 4.293 4.350 0.001 0.000 0.191 80 E C 2.076 178.712 176.600 0.060 0.000 0.985 80 E CA 1.793 58.209 56.400 0.027 0.000 0.801 80 E CB -0.467 29.235 29.700 0.004 0.000 0.750 80 E HN 0.219 nan 8.360 nan 0.000 0.452 81 V N 1.103 121.041 119.914 0.041 0.000 2.255 81 V HA -0.314 3.807 4.120 0.001 0.000 0.247 81 V C 2.429 178.543 176.094 0.033 0.000 1.051 81 V CA 2.264 64.591 62.300 0.045 0.000 1.018 81 V CB -0.658 31.165 31.823 -0.001 0.000 0.641 81 V HN 0.205 nan 8.190 nan 0.000 0.445 82 R N 0.365 120.873 120.500 0.012 0.000 2.070 82 R HA -0.204 4.136 4.340 0.001 0.000 0.233 82 R C 2.388 178.708 176.300 0.032 0.000 1.137 82 R CA 2.146 58.247 56.100 0.002 0.000 0.945 82 R CB -0.322 29.980 30.300 0.004 0.000 0.845 82 R HN 0.667 nan 8.270 nan 0.000 0.430 83 E N -0.669 119.566 120.200 0.058 0.000 2.097 83 E HA -0.259 4.091 4.350 0.001 0.000 0.196 83 E C 1.816 178.497 176.600 0.136 0.000 1.000 83 E CA 1.483 57.932 56.400 0.081 0.000 0.804 83 E CB -0.287 29.459 29.700 0.076 0.000 0.740 83 E HN 0.402 nan 8.360 nan 0.000 0.454 84 Y N 1.690 121.989 120.300 -0.002 0.000 2.286 84 Y HA -0.082 4.469 4.550 0.001 0.000 0.293 84 Y C 2.349 178.253 175.900 0.007 0.000 1.124 84 Y CA 1.328 59.429 58.100 0.003 0.000 1.178 84 Y CB -0.132 38.323 38.460 -0.008 0.000 1.010 84 Y HN -0.171 nan 8.280 nan 0.000 0.536 85 R N 0.632 121.067 120.500 -0.109 0.000 2.091 85 R HA -0.182 4.159 4.340 0.001 0.000 0.238 85 R C 1.897 178.163 176.300 -0.058 0.000 1.136 85 R CA 2.110 58.089 56.100 -0.202 0.000 0.959 85 R CB -0.307 29.857 30.300 -0.227 0.000 0.856 85 R HN 0.446 nan 8.270 nan 0.000 0.437 86 E N 0.459 120.662 120.200 0.006 0.000 2.110 86 E HA -0.223 4.127 4.350 0.001 0.000 0.193 86 E C 1.969 178.599 176.600 0.049 0.000 0.988 86 E CA 1.238 57.674 56.400 0.061 0.000 0.804 86 E CB -0.072 29.663 29.700 0.059 0.000 0.745 86 E HN 0.371 nan 8.360 nan 0.000 0.458 87 K N 1.189 121.602 120.400 0.022 0.000 2.026 87 K HA -0.149 4.172 4.320 0.001 0.000 0.208 87 K C 2.140 178.735 176.600 -0.007 0.000 1.048 87 K CA 1.242 57.548 56.287 0.031 0.000 0.929 87 K CB -0.015 32.543 32.500 0.097 0.000 0.713 87 K HN -0.050 nan 8.250 nan 0.000 0.439 88 V N 1.689 121.538 119.914 -0.109 0.000 2.332 88 V HA -0.245 3.876 4.120 0.001 0.000 0.248 88 V C 2.376 178.507 176.094 0.062 0.000 1.055 88 V CA 2.234 64.492 62.300 -0.070 0.000 1.038 88 V CB -0.531 31.191 31.823 -0.168 0.000 0.651 88 V HN 0.488 nan 8.190 nan 0.000 0.450 89 E N -0.133 120.158 120.200 0.152 0.000 2.085 89 E HA -0.228 4.123 4.350 0.001 0.000 0.194 89 E C 2.240 178.873 176.600 0.055 0.000 0.994 89 E CA 1.891 58.385 56.400 0.156 0.000 0.801 89 E CB -0.120 29.744 29.700 0.273 0.000 0.743 89 E HN 0.620 nan 8.360 nan 0.000 0.453 90 T N 0.418 115.005 114.554 0.056 0.000 2.821 90 T HA -0.183 4.168 4.350 0.001 0.000 0.267 90 T C 1.696 176.413 174.700 0.028 0.000 1.046 90 T CA 1.462 63.585 62.100 0.038 0.000 1.139 90 T CB -0.198 68.694 68.868 0.041 0.000 0.871 90 T HN 0.351 nan 8.240 nan 0.000 0.454 91 E N 0.750 120.968 120.200 0.031 0.000 2.106 91 E HA -0.066 4.284 4.350 0.001 0.000 0.192 91 E C 2.195 178.812 176.600 0.027 0.000 0.984 91 E CA 0.632 57.050 56.400 0.030 0.000 0.806 91 E CB -0.234 29.485 29.700 0.032 0.000 0.750 91 E HN 0.487 nan 8.360 nan 0.000 0.458 92 L N 0.486 121.719 121.223 0.017 0.000 2.109 92 L HA -0.170 4.171 4.340 0.001 0.000 0.207 92 L C 2.293 179.169 176.870 0.010 0.000 1.086 92 L CA 1.316 56.159 54.840 0.005 0.000 0.760 92 L CB -0.107 41.925 42.059 -0.044 0.000 0.910 92 L HN 0.182 nan 8.230 nan 0.000 0.437 93 Q N -0.382 119.417 119.800 -0.002 0.000 2.224 93 Q HA -0.110 4.230 4.340 0.001 0.000 0.203 93 Q C 2.083 178.082 176.000 -0.002 0.000 0.970 93 Q CA 1.113 56.914 55.803 -0.003 0.000 0.865 93 Q CB -0.328 28.408 28.738 -0.005 0.000 0.922 93 Q HN 0.710 nan 8.270 nan 0.000 0.445 94 G N 0.419 109.224 108.800 0.007 0.000 2.404 94 G HA2 -0.208 3.752 3.960 0.001 0.000 0.215 94 G HA3 -0.208 3.752 3.960 0.001 0.000 0.215 94 G C 1.506 176.406 174.900 -0.001 0.000 1.174 94 G CA 0.751 45.854 45.100 0.004 0.000 0.780 94 G HN 0.201 nan 8.290 nan 0.000 0.537 95 V N 0.642 120.572 119.914 0.028 0.000 2.295 95 V HA -0.221 3.899 4.120 0.001 0.000 0.246 95 V C 3.083 179.148 176.094 -0.048 0.000 1.049 95 V CA 1.820 64.146 62.300 0.044 0.000 1.024 95 V CB -0.769 31.135 31.823 0.135 0.000 0.648 95 V HN 0.503 nan 8.190 nan 0.000 0.447 96 C N 0.164 119.475 119.300 0.019 0.000 2.413 96 C HA -0.172 4.288 4.460 0.001 0.000 0.276 96 C C 2.504 177.395 174.990 -0.165 0.000 1.248 96 C CA 0.909 59.932 59.018 0.009 0.000 1.742 96 C CB -1.120 26.680 27.740 0.099 0.000 2.017 96 C HN 0.603 nan 8.230 nan 0.000 0.481 97 D N 0.280 120.604 120.400 -0.126 0.000 2.178 97 D HA -0.083 4.558 4.640 0.001 0.000 0.202 97 D C 2.156 178.355 176.300 -0.169 0.000 0.974 97 D CA 1.431 55.345 54.000 -0.144 0.000 0.841 97 D CB -0.509 40.243 40.800 -0.081 0.000 0.953 97 D HN 0.470 nan 8.370 nan 0.000 0.478 98 T N 0.646 115.097 114.554 -0.171 0.000 2.737 98 T HA -0.077 4.274 4.350 0.001 0.000 0.265 98 T C 2.324 176.820 174.700 -0.340 0.000 1.038 98 T CA 0.650 62.636 62.100 -0.189 0.000 1.144 98 T CB -0.299 68.497 68.868 -0.121 0.000 0.866 98 T HN -0.036 nan 8.240 nan 0.000 0.434 99 V N 1.648 121.223 119.914 -0.564 0.000 2.295 99 V HA -0.128 3.992 4.120 0.001 0.000 0.246 99 V C 2.518 178.307 176.094 -0.509 0.000 1.049 99 V CA 1.520 63.342 62.300 -0.796 0.000 1.024 99 V CB -0.716 30.306 31.823 -1.335 0.000 0.648 99 V HN 0.422 nan 8.190 nan 0.000 0.447 100 L N 0.291 121.259 121.223 -0.424 0.000 2.083 100 L HA -0.099 4.241 4.340 0.001 0.000 0.209 100 L C 2.579 179.328 176.870 -0.202 0.000 1.083 100 L CA 1.687 56.337 54.840 -0.318 0.000 0.752 100 L CB -1.013 40.809 42.059 -0.394 0.000 0.899 100 L HN 0.483 nan 8.230 nan 0.000 0.433 101 G N -0.343 108.351 108.800 -0.177 0.000 2.403 101 G HA2 -0.225 3.735 3.960 0.001 0.000 0.216 101 G HA3 -0.225 3.735 3.960 0.001 0.000 0.216 101 G C 1.539 176.403 174.900 -0.060 0.000 1.154 101 G CA 0.238 45.280 45.100 -0.096 0.000 0.784 101 G HN 0.152 nan 8.290 nan 0.000 0.538 102 L N 0.344 121.498 121.223 -0.114 0.000 2.083 102 L HA 0.122 4.462 4.340 0.001 0.000 0.209 102 L C 2.724 179.552 176.870 -0.070 0.000 1.083 102 L CA 1.233 56.020 54.840 -0.088 0.000 0.752 102 L CB -0.338 41.608 42.059 -0.189 0.000 0.899 102 L HN 0.190 nan 8.230 nan 0.000 0.433 103 L N -1.340 119.805 121.223 -0.130 0.000 2.044 103 L HA -0.172 4.168 4.340 0.001 0.000 0.205 103 L C 2.045 178.858 176.870 -0.096 0.000 1.075 103 L CA 1.311 56.073 54.840 -0.131 0.000 0.747 103 L CB -0.504 41.489 42.059 -0.110 0.000 0.903 103 L HN 0.181 nan 8.230 nan 0.000 0.435 104 D N -0.733 119.625 120.400 -0.070 0.000 2.224 104 D HA -0.115 4.525 4.640 0.001 0.000 0.205 104 D C 1.813 178.072 176.300 -0.068 0.000 0.965 104 D CA 1.186 55.154 54.000 -0.053 0.000 0.852 104 D CB 0.221 40.999 40.800 -0.037 0.000 0.947 104 D HN 0.253 nan 8.370 nan 0.000 0.494 105 S N -2.254 113.408 115.700 -0.063 0.000 2.650 105 S HA 0.180 4.650 4.470 0.001 0.000 0.240 105 S C 0.872 175.252 174.600 -0.366 0.000 1.007 105 S CA -0.442 57.659 58.200 -0.165 0.000 0.984 105 S CB 0.180 63.296 63.200 -0.139 0.000 0.910 105 S HN 0.263 nan 8.310 nan 0.000 0.509 106 H N -0.307 118.691 119.070 -0.121 0.000 3.429 106 H HA 0.373 4.930 4.556 0.001 0.000 0.230 106 H C 1.058 176.261 175.328 -0.208 0.000 0.948 106 H CA 0.344 56.312 56.048 -0.133 0.000 1.035 106 H CB 0.361 30.052 29.762 -0.119 0.000 1.350 106 H HN 0.248 nan 8.280 nan 0.000 0.600 107 L N 0.676 121.779 121.223 -0.201 0.000 2.453 107 L HA 0.284 4.624 4.340 0.001 0.000 0.190 107 L C 0.790 177.399 176.870 -0.435 0.000 1.093 107 L CA 0.116 54.617 54.840 -0.565 0.000 0.834 107 L CB 0.373 41.811 42.059 -1.035 0.000 1.090 107 L HN -0.070 nan 8.230 nan 0.000 0.489 108 I N 2.542 122.971 120.570 -0.235 0.000 2.821 108 I HA -0.154 4.017 4.170 0.001 0.000 0.294 108 I C 1.046 177.156 176.117 -0.012 0.000 1.210 108 I CA 0.175 61.452 61.300 -0.039 0.000 1.430 108 I CB 0.221 38.215 38.000 -0.009 0.000 1.356 108 I HN 0.293 nan 8.210 nan 0.000 0.563 109 K N 4.599 125.033 120.400 0.055 0.000 2.905 109 K HA -0.232 4.088 4.320 0.001 0.000 0.256 109 K C 0.749 177.359 176.600 0.017 0.000 1.008 109 K CA 1.259 57.572 56.287 0.043 0.000 0.752 109 K CB -0.776 31.738 32.500 0.022 0.000 1.216 109 K HN 0.633 nan 8.250 nan 0.000 0.479 110 E N -1.282 118.917 120.200 -0.001 0.000 2.489 110 E HA 0.156 4.506 4.350 0.001 0.000 0.193 110 E C 0.726 177.335 176.600 0.015 0.000 1.057 110 E CA 0.784 57.173 56.400 -0.018 0.000 0.866 110 E CB 0.302 29.965 29.700 -0.062 0.000 0.916 110 E HN 0.523 nan 8.360 nan 0.000 0.500 111 A N -0.733 122.119 122.820 0.053 0.000 3.042 111 A HA 0.739 5.060 4.320 0.001 0.000 0.229 111 A C 1.026 178.643 177.584 0.056 0.000 1.185 111 A CA 0.114 52.192 52.037 0.068 0.000 0.844 111 A CB 0.753 19.827 19.000 0.123 0.000 1.403 111 A HN 0.082 nan 8.150 nan 0.000 0.555 112 G N -1.214 107.618 108.800 0.054 0.000 2.831 112 G HA2 0.242 4.202 3.960 0.001 0.000 0.200 112 G HA3 0.242 4.202 3.960 0.001 0.000 0.200 112 G C -0.450 174.474 174.900 0.040 0.000 1.130 112 G CA 0.248 45.371 45.100 0.040 0.000 0.678 112 G HN 0.616 nan 8.290 nan 0.000 0.795 113 D N 1.396 121.819 120.400 0.039 0.000 2.548 113 D HA 0.205 4.845 4.640 0.001 0.000 0.231 113 D C 1.486 177.808 176.300 0.036 0.000 1.142 113 D CA 0.637 54.655 54.000 0.030 0.000 0.866 113 D CB 1.480 42.291 40.800 0.019 0.000 1.190 113 D HN 0.189 nan 8.370 nan 0.000 0.469 114 A N 2.716 125.553 122.820 0.028 0.000 1.930 114 A HA -0.184 4.136 4.320 0.001 0.000 0.217 114 A C 1.905 179.509 177.584 0.034 0.000 1.175 114 A CA 1.053 53.109 52.037 0.032 0.000 0.627 114 A CB -0.278 18.738 19.000 0.026 0.000 0.815 114 A HN 0.638 nan 8.150 nan 0.000 0.443 115 E N 0.378 120.593 120.200 0.024 0.000 2.051 115 E HA -0.162 4.188 4.350 0.001 0.000 0.192 115 E C 2.429 179.035 176.600 0.010 0.000 0.991 115 E CA 1.580 57.994 56.400 0.024 0.000 0.799 115 E CB -0.241 29.463 29.700 0.006 0.000 0.748 115 E HN 0.789 nan 8.360 nan 0.000 0.449 116 S N 1.045 116.729 115.700 -0.026 0.000 2.382 116 S HA -0.131 4.340 4.470 0.001 0.000 0.228 116 S C 1.961 176.564 174.600 0.004 0.000 1.027 116 S CA 0.698 58.837 58.200 -0.102 0.000 0.991 116 S CB -0.247 62.956 63.200 0.006 0.000 0.823 116 S HN 0.144 nan 8.310 nan 0.000 0.469 117 R N 0.550 121.110 120.500 0.100 0.000 2.075 117 R HA 0.050 4.391 4.340 0.001 0.000 0.232 117 R C 2.356 178.724 176.300 0.114 0.000 1.126 117 R CA 1.404 57.593 56.100 0.149 0.000 0.963 117 R CB -0.705 29.654 30.300 0.099 0.000 0.858 117 R HN 0.364 nan 8.270 nan 0.000 0.435 118 V N 0.726 120.682 119.914 0.071 0.000 2.358 118 V HA -0.236 3.884 4.120 0.001 0.000 0.246 118 V C 1.931 178.046 176.094 0.034 0.000 1.047 118 V CA 1.602 63.931 62.300 0.047 0.000 1.035 118 V CB -0.583 31.264 31.823 0.040 0.000 0.658 118 V HN 0.193 nan 8.190 nan 0.000 0.452 119 F N 0.399 120.272 119.950 -0.128 0.000 2.065 119 F HA -0.255 4.272 4.527 0.001 0.000 0.298 119 F C 2.314 178.027 175.800 -0.145 0.000 1.112 119 F CA 1.907 59.790 58.000 -0.195 0.000 1.212 119 F CB -0.484 38.285 39.000 -0.384 0.000 0.975 119 F HN 0.165 nan 8.300 nan 0.000 0.476 120 Y N 0.243 120.718 120.300 0.293 0.000 2.181 120 Y HA -0.180 4.370 4.550 0.001 0.000 0.288 120 Y C 2.431 178.338 175.900 0.012 0.000 1.146 120 Y CA 1.347 59.544 58.100 0.162 0.000 1.164 120 Y CB -1.194 37.353 38.460 0.146 0.000 0.982 120 Y HN 0.083 nan 8.280 nan 0.000 0.515 121 L N 0.010 121.311 121.223 0.130 0.000 2.141 121 L HA -0.211 4.130 4.340 0.001 0.000 0.209 121 L C 2.542 179.348 176.870 -0.106 0.000 1.094 121 L CA 1.477 56.318 54.840 0.001 0.000 0.763 121 L CB -0.443 41.609 42.059 -0.011 0.000 0.908 121 L HN 0.166 nan 8.230 nan 0.000 0.437 122 K N 0.460 120.802 120.400 -0.097 0.000 2.057 122 K HA -0.229 4.091 4.320 0.001 0.000 0.206 122 K C 2.225 178.725 176.600 -0.167 0.000 1.050 122 K CA 1.503 57.721 56.287 -0.114 0.000 0.935 122 K CB -0.096 32.338 32.500 -0.110 0.000 0.715 122 K HN 0.154 nan 8.250 nan 0.000 0.439 123 M N 1.147 120.668 119.600 -0.132 0.000 2.149 123 M HA -0.207 4.274 4.480 0.001 0.000 0.261 123 M C 2.209 178.533 176.300 0.039 0.000 1.064 123 M CA 1.706 57.005 55.300 -0.002 0.000 1.102 123 M CB -0.047 32.599 32.600 0.077 0.000 1.369 123 M HN 0.098 nan 8.290 nan 0.000 0.408 124 K N -0.547 119.823 120.400 -0.049 0.000 2.097 124 K HA -0.117 4.204 4.320 0.001 0.000 0.206 124 K C 1.817 178.318 176.600 -0.164 0.000 1.049 124 K CA 1.570 57.820 56.287 -0.061 0.000 0.933 124 K CB -0.400 32.086 32.500 -0.023 0.000 0.717 124 K HN 0.470 nan 8.250 nan 0.000 0.442 125 G N 1.058 109.544 108.800 -0.523 0.000 2.421 125 G HA2 -0.248 3.712 3.960 0.001 0.000 0.216 125 G HA3 -0.248 3.712 3.960 0.001 0.000 0.216 125 G C 1.028 175.417 174.900 -0.852 0.000 1.171 125 G CA 1.055 45.427 45.100 -1.214 0.000 0.775 125 G HN 0.330 nan 8.290 nan 0.000 0.543 126 D N 0.122 120.187 120.400 -0.559 0.000 2.104 126 D HA -0.114 4.527 4.640 0.001 0.000 0.194 126 D C 2.120 177.730 176.300 -1.149 0.000 0.994 126 D CA 0.981 54.594 54.000 -0.645 0.000 0.830 126 D CB -0.354 40.116 40.800 -0.550 0.000 0.959 126 D HN 0.447 nan 8.370 nan 0.000 0.452 127 Y N -0.571 119.396 120.300 -0.556 0.000 2.373 127 Y HA -0.141 4.409 4.550 0.001 0.000 0.293 127 Y C 2.168 177.879 175.900 -0.316 0.000 1.129 127 Y CA 0.646 58.511 58.100 -0.392 0.000 1.226 127 Y CB -0.354 37.953 38.460 -0.255 0.000 1.000 127 Y HN 0.015 nan 8.280 nan 0.000 0.549 128 Y N -0.229 119.961 120.300 -0.183 0.000 2.263 128 Y HA -0.169 4.381 4.550 0.000 0.000 0.292 128 Y C 2.624 178.455 175.900 -0.115 0.000 1.130 128 Y CA 1.269 59.291 58.100 -0.129 0.000 1.179 128 Y CB -0.417 37.942 38.460 -0.168 0.000 0.998 128 Y HN -0.016 nan 8.280 nan 0.000 0.532 129 R N -0.753 119.716 120.500 -0.051 0.000 2.091 129 R HA -0.226 4.115 4.340 0.001 0.000 0.238 129 R C 1.740 178.042 176.300 0.004 0.000 1.136 129 R CA 1.913 58.029 56.100 0.027 0.000 0.959 129 R CB -0.540 29.780 30.300 0.033 0.000 0.856 129 R HN 0.248 nan 8.270 nan 0.000 0.437 130 Y N 0.718 120.989 120.300 -0.049 0.000 2.200 130 Y HA -0.124 4.426 4.550 0.001 0.000 0.290 130 Y C 2.142 177.964 175.900 -0.129 0.000 1.137 130 Y CA 0.734 58.760 58.100 -0.123 0.000 1.163 130 Y CB -0.691 37.660 38.460 -0.182 0.000 0.988 130 Y HN 0.042 nan 8.280 nan 0.000 0.518 131 L N -0.674 120.593 121.223 0.073 0.000 2.079 131 L HA -0.232 4.108 4.340 0.001 0.000 0.210 131 L C 2.575 179.447 176.870 0.004 0.000 1.081 131 L CA 1.165 56.017 54.840 0.021 0.000 0.752 131 L CB -0.727 41.360 42.059 0.047 0.000 0.896 131 L HN 0.224 nan 8.230 nan 0.000 0.433 132 A N -0.241 122.606 122.820 0.046 0.000 1.969 132 A HA -0.183 4.137 4.320 0.001 0.000 0.218 132 A C 2.088 179.655 177.584 -0.027 0.000 1.169 132 A CA 1.251 53.311 52.037 0.038 0.000 0.635 132 A CB -0.333 18.725 19.000 0.097 0.000 0.810 132 A HN 0.465 nan 8.150 nan 0.000 0.445 133 E N -0.275 119.881 120.200 -0.073 0.000 2.204 133 E HA -0.130 4.220 4.350 0.001 0.000 0.195 133 E C 1.635 178.015 176.600 -0.366 0.000 0.990 133 E CA 1.564 57.861 56.400 -0.172 0.000 0.821 133 E CB -0.228 29.352 29.700 -0.201 0.000 0.750 133 E HN 0.679 nan 8.360 nan 0.000 0.477 134 V N -2.737 116.924 119.914 -0.423 0.000 3.578 134 V HA 0.464 4.584 4.120 0.001 0.000 0.290 134 V C 0.551 176.609 176.094 -0.060 0.000 1.376 134 V CA -0.094 61.953 62.300 -0.422 0.000 1.083 134 V CB 0.190 31.600 31.823 -0.689 0.000 0.911 134 V HN 0.067 nan 8.190 nan 0.000 0.433 135 A N 1.464 124.264 122.820 -0.034 0.000 2.271 135 A HA 0.796 5.117 4.320 0.001 0.000 0.288 135 A C 0.517 178.129 177.584 0.047 0.000 1.094 135 A CA 0.399 52.449 52.037 0.021 0.000 0.828 135 A CB 0.619 19.632 19.000 0.022 0.000 1.091 135 A HN 0.848 nan 8.150 nan 0.000 0.493 136 T N -1.729 112.855 114.554 0.049 0.000 2.916 136 T HA 0.647 4.997 4.350 0.001 0.000 0.292 136 T C 0.499 175.219 174.700 0.034 0.000 1.055 136 T CA -0.035 62.093 62.100 0.048 0.000 1.009 136 T CB 0.994 69.896 68.868 0.055 0.000 1.118 136 T HN 2.126 nan 8.240 nan 0.000 0.497 137 G N 1.521 110.338 108.800 0.028 0.000 2.942 137 G HA2 -0.070 3.890 3.960 0.001 0.000 0.290 137 G HA3 -0.070 3.890 3.960 0.001 0.000 0.290 137 G C 0.500 175.412 174.900 0.019 0.000 0.295 137 G CA 0.866 45.978 45.100 0.020 0.000 1.201 137 G HN 1.085 nan 8.290 nan 0.000 0.204 138 D N 1.752 122.161 120.400 0.016 0.000 3.958 138 D HA -0.251 4.389 4.640 0.001 0.000 0.210 138 D C 1.306 177.617 176.300 0.018 0.000 1.329 138 D CA 2.508 56.517 54.000 0.015 0.000 2.355 138 D CB -1.045 39.763 40.800 0.013 0.000 1.233 138 D HN 0.627 nan 8.370 nan 0.000 0.407 139 D N 0.773 121.187 120.400 0.023 0.000 2.178 139 D HA -0.076 4.564 4.640 0.001 0.000 0.201 139 D C 1.959 178.279 176.300 0.033 0.000 0.980 139 D CA 1.391 55.408 54.000 0.028 0.000 0.842 139 D CB -0.057 40.762 40.800 0.032 0.000 0.948 139 D HN 0.346 nan 8.370 nan 0.000 0.472 140 K N 0.818 121.237 120.400 0.031 0.000 2.025 140 K HA -0.114 4.207 4.320 0.001 0.000 0.207 140 K C 1.735 178.355 176.600 0.034 0.000 1.049 140 K CA 1.023 57.329 56.287 0.033 0.000 0.933 140 K CB 0.160 32.675 32.500 0.026 0.000 0.714 140 K HN -0.027 nan 8.250 nan 0.000 0.438 141 K N 0.251 120.665 120.400 0.024 0.000 2.063 141 K HA -0.195 4.125 4.320 0.001 0.000 0.208 141 K C 2.326 178.937 176.600 0.019 0.000 1.048 141 K CA 1.433 57.734 56.287 0.023 0.000 0.928 141 K CB -0.166 32.343 32.500 0.015 0.000 0.713 141 K HN 0.140 nan 8.250 nan 0.000 0.442 142 R N 1.320 121.827 120.500 0.010 0.000 2.066 142 R HA -0.081 4.260 4.340 0.001 0.000 0.232 142 R C 2.221 178.501 176.300 -0.033 0.000 1.131 142 R CA 1.258 57.352 56.100 -0.010 0.000 0.955 142 R CB -0.197 30.102 30.300 -0.001 0.000 0.851 142 R HN 0.145 nan 8.270 nan 0.000 0.432 143 I N 0.712 121.288 120.570 0.010 0.000 2.226 143 I HA -0.293 3.878 4.170 0.001 0.000 0.245 143 I C 2.351 178.474 176.117 0.009 0.000 1.100 143 I CA 1.234 62.553 61.300 0.031 0.000 1.374 143 I CB -0.221 37.849 38.000 0.117 0.000 1.057 143 I HN 0.237 nan 8.210 nan 0.000 0.413 144 I N 0.836 121.451 120.570 0.074 0.000 2.208 144 I HA -0.319 3.852 4.170 0.001 0.000 0.245 144 I C 1.810 178.020 176.117 0.156 0.000 1.097 144 I CA 1.732 63.144 61.300 0.186 0.000 1.363 144 I CB -0.415 37.680 38.000 0.158 0.000 1.051 144 I HN 0.233 nan 8.210 nan 0.000 0.413 145 D N -0.031 120.392 120.400 0.038 0.000 2.183 145 D HA -0.131 4.509 4.640 0.001 0.000 0.203 145 D C 2.266 178.475 176.300 -0.152 0.000 0.969 145 D CA 1.365 55.359 54.000 -0.009 0.000 0.842 145 D CB 0.033 40.825 40.800 -0.013 0.000 0.957 145 D HN 0.311 nan 8.370 nan 0.000 0.484 146 S N -0.194 115.325 115.700 -0.302 0.000 2.461 146 S HA 0.090 4.561 4.470 0.001 0.000 0.228 146 S C 2.021 176.220 174.600 -0.668 0.000 1.005 146 S CA 0.530 58.387 58.200 -0.571 0.000 0.942 146 S CB 0.000 62.643 63.200 -0.928 0.000 0.776 146 S HN 0.214 nan 8.310 nan 0.000 0.514 147 A N 2.635 125.170 122.820 -0.475 0.000 1.897 147 A HA 0.077 4.398 4.320 0.001 0.000 0.215 147 A C 2.307 179.535 177.584 -0.593 0.000 1.181 147 A CA 1.197 52.974 52.037 -0.433 0.000 0.620 147 A CB -0.665 18.251 19.000 -0.139 0.000 0.821 147 A HN 0.547 nan 8.150 nan 0.000 0.443 148 R N 0.534 120.757 120.500 -0.463 0.000 2.075 148 R HA -0.129 4.211 4.340 0.001 0.000 0.232 148 R C 2.324 178.451 176.300 -0.289 0.000 1.126 148 R CA 2.062 57.916 56.100 -0.410 0.000 0.963 148 R CB -0.323 29.964 30.300 -0.022 0.000 0.858 148 R HN 0.609 nan 8.270 nan 0.000 0.435 149 S N -0.034 115.527 115.700 -0.232 0.000 2.402 149 S HA -0.034 4.437 4.470 0.001 0.000 0.229 149 S C 2.108 176.572 174.600 -0.226 0.000 1.021 149 S CA 0.773 58.866 58.200 -0.179 0.000 0.974 149 S CB -0.091 63.020 63.200 -0.149 0.000 0.800 149 S HN 0.458 nan 8.310 nan 0.000 0.484 150 A N 0.749 123.375 122.820 -0.323 0.000 1.872 150 A HA 0.117 4.437 4.320 0.001 0.000 0.214 150 A C 2.023 179.389 177.584 -0.363 0.000 1.187 150 A CA 1.111 52.956 52.037 -0.320 0.000 0.614 150 A CB -1.050 17.730 19.000 -0.366 0.000 0.826 150 A HN 0.519 nan 8.150 nan 0.000 0.442 151 Y N -0.307 119.649 120.300 -0.573 0.000 2.145 151 Y HA -0.198 4.352 4.550 0.001 0.000 0.286 151 Y C 2.708 178.146 175.900 -0.769 0.000 1.145 151 Y CA 1.708 59.290 58.100 -0.864 0.000 1.148 151 Y CB -0.779 36.680 38.460 -1.668 0.000 0.981 151 Y HN 0.408 nan 8.280 nan 0.000 0.507 152 Q N 0.611 120.135 119.800 -0.461 0.000 2.084 152 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 152 Q C 2.162 178.118 176.000 -0.074 0.000 0.978 152 Q CA 2.044 57.757 55.803 -0.150 0.000 0.844 152 Q CB -0.319 28.414 28.738 -0.008 0.000 0.898 152 Q HN 0.572 nan 8.270 nan 0.000 0.426 153 E N -1.282 118.859 120.200 -0.098 0.000 2.150 153 E HA -0.153 4.197 4.350 0.001 0.000 0.193 153 E C 1.622 178.198 176.600 -0.039 0.000 0.985 153 E CA 0.850 57.218 56.400 -0.054 0.000 0.814 153 E CB -0.139 29.524 29.700 -0.061 0.000 0.752 153 E HN 0.458 nan 8.360 nan 0.000 0.466 154 A N 0.544 123.325 122.820 -0.065 0.000 1.929 154 A HA -0.147 4.173 4.320 0.001 0.000 0.216 154 A C 2.043 179.624 177.584 -0.006 0.000 1.176 154 A CA 1.314 53.331 52.037 -0.032 0.000 0.628 154 A CB -0.386 18.588 19.000 -0.044 0.000 0.816 154 A HN 0.341 nan 8.150 nan 0.000 0.444 155 M N 0.035 119.629 119.600 -0.010 0.000 2.132 155 M HA -0.110 4.370 4.480 0.001 0.000 0.263 155 M C 1.165 177.498 176.300 0.056 0.000 1.065 155 M CA 1.961 57.292 55.300 0.053 0.000 1.122 155 M CB -0.310 32.363 32.600 0.122 0.000 1.365 155 M HN 0.327 nan 8.290 nan 0.000 0.411 156 D N 0.127 120.552 120.400 0.042 0.000 2.117 156 D HA -0.132 4.508 4.640 0.001 0.000 0.197 156 D C 2.037 178.356 176.300 0.032 0.000 0.987 156 D CA 1.648 55.672 54.000 0.040 0.000 0.829 156 D CB -0.382 40.436 40.800 0.029 0.000 0.961 156 D HN 0.456 nan 8.370 nan 0.000 0.460 157 I N 1.081 121.665 120.570 0.025 0.000 2.315 157 I HA -0.218 3.953 4.170 0.001 0.000 0.248 157 I C 2.428 178.562 176.117 0.028 0.000 1.117 157 I CA 0.976 62.291 61.300 0.025 0.000 1.404 157 I CB -0.202 37.812 38.000 0.024 0.000 1.071 157 I HN -0.006 nan 8.210 nan 0.000 0.419 158 S N 0.728 116.447 115.700 0.032 0.000 2.387 158 S HA -0.117 4.354 4.470 0.001 0.000 0.226 158 S C 1.912 176.532 174.600 0.034 0.000 1.026 158 S CA 0.628 58.849 58.200 0.034 0.000 0.972 158 S CB -0.337 62.887 63.200 0.039 0.000 0.814 158 S HN 0.378 nan 8.310 nan 0.000 0.477 159 K N 0.649 121.073 120.400 0.040 0.000 2.365 159 K HA 0.126 4.447 4.320 0.001 0.000 0.199 159 K C 2.052 178.670 176.600 0.030 0.000 1.045 159 K CA 0.609 56.919 56.287 0.038 0.000 0.962 159 K CB 0.005 32.533 32.500 0.047 0.000 0.759 159 K HN 0.198 nan 8.250 nan 0.000 0.469 160 K N 0.688 121.105 120.400 0.027 0.000 2.348 160 K HA 0.011 4.331 4.320 0.001 0.000 0.194 160 K C 1.030 177.642 176.600 0.020 0.000 1.052 160 K CA 0.778 57.079 56.287 0.023 0.000 1.004 160 K CB 0.766 33.279 32.500 0.022 0.000 0.873 160 K HN 0.003 nan 8.250 nan 0.000 0.523 161 E N -0.355 119.858 120.200 0.021 0.000 2.447 161 E HA 0.186 4.537 4.350 0.001 0.000 0.204 161 E C 0.253 176.863 176.600 0.017 0.000 0.977 161 E CA 0.242 56.653 56.400 0.018 0.000 0.950 161 E CB 0.792 30.504 29.700 0.021 0.000 0.975 161 E HN 0.207 nan 8.360 nan 0.000 0.496 162 M N 1.715 121.326 119.600 0.018 0.000 2.530 162 M HA 0.374 4.854 4.480 0.001 0.000 0.307 162 M C -2.558 173.749 176.300 0.012 0.000 1.161 162 M CA -2.156 53.153 55.300 0.015 0.000 0.903 162 M CB 2.669 35.281 32.600 0.020 0.000 1.711 162 M HN -0.272 nan 8.290 nan 0.000 0.451 163 P HA 0.206 nan 4.420 nan 0.000 0.272 163 P C -2.488 174.810 177.300 -0.003 0.000 1.223 163 P CA -1.163 61.934 63.100 -0.004 0.000 0.784 163 P CB 0.062 31.752 31.700 -0.016 0.000 0.923 164 P HA -0.090 nan 4.420 nan 0.000 0.234 164 P C 1.095 178.384 177.300 -0.019 0.000 1.162 164 P CA 1.531 64.627 63.100 -0.006 0.000 0.759 164 P CB -0.337 31.358 31.700 -0.007 0.000 0.813 165 T N -6.886 107.653 114.554 -0.024 0.000 3.044 165 T HA 0.064 4.415 4.350 0.001 0.000 0.260 165 T C 0.726 175.421 174.700 -0.008 0.000 1.019 165 T CA -0.431 61.653 62.100 -0.027 0.000 0.921 165 T CB -0.667 68.177 68.868 -0.040 0.000 1.053 165 T HN -0.048 nan 8.240 nan 0.000 0.533 166 N N 3.624 122.324 118.700 0.000 0.000 2.411 166 N HA 0.028 4.769 4.740 0.001 0.000 0.261 166 N C -1.233 174.288 175.510 0.018 0.000 1.248 166 N CA -1.034 52.023 53.050 0.012 0.000 0.885 166 N CB 1.551 40.048 38.487 0.015 0.000 1.062 166 N HN 0.108 nan 8.380 nan 0.000 0.471 167 P HA -0.158 nan 4.420 nan 0.000 0.218 167 P C 1.557 178.880 177.300 0.039 0.000 1.148 167 P CA 1.231 64.348 63.100 0.027 0.000 0.822 167 P CB 0.321 32.038 31.700 0.028 0.000 0.784 168 I N -0.116 120.485 120.570 0.053 0.000 2.202 168 I HA -0.172 3.998 4.170 0.001 0.000 0.242 168 I C 3.084 179.222 176.117 0.035 0.000 1.091 168 I CA 1.159 62.496 61.300 0.062 0.000 1.368 168 I CB -0.598 37.461 38.000 0.099 0.000 1.058 168 I HN -0.120 nan 8.210 nan 0.000 0.410 169 R N 1.514 122.035 120.500 0.035 0.000 2.091 169 R HA -0.184 4.156 4.340 0.001 0.000 0.238 169 R C 2.305 178.627 176.300 0.037 0.000 1.136 169 R CA 1.595 57.715 56.100 0.035 0.000 0.959 169 R CB -0.257 30.063 30.300 0.032 0.000 0.856 169 R HN 0.311 nan 8.270 nan 0.000 0.437 170 L N -0.395 120.846 121.223 0.030 0.000 2.056 170 L HA -0.038 4.302 4.340 0.001 0.000 0.207 170 L C 2.613 179.502 176.870 0.032 0.000 1.078 170 L CA 1.332 56.191 54.840 0.031 0.000 0.749 170 L CB -0.663 41.407 42.059 0.018 0.000 0.901 170 L HN 0.467 nan 8.230 nan 0.000 0.433 171 G N 0.223 109.036 108.800 0.023 0.000 2.418 171 G HA2 -0.288 3.672 3.960 0.001 0.000 0.217 171 G HA3 -0.288 3.672 3.960 0.001 0.000 0.217 171 G C 1.562 176.468 174.900 0.011 0.000 1.158 171 G CA 0.877 45.985 45.100 0.014 0.000 0.771 171 G HN 0.237 nan 8.290 nan 0.000 0.545 172 L N 1.488 122.717 121.223 0.010 0.000 2.017 172 L HA 0.141 4.481 4.340 0.001 0.000 0.208 172 L C 2.983 179.870 176.870 0.029 0.000 1.073 172 L CA 2.408 57.257 54.840 0.015 0.000 0.745 172 L CB -0.915 41.157 42.059 0.022 0.000 0.894 172 L HN 0.218 nan 8.230 nan 0.000 0.432 173 A N -0.586 122.275 122.820 0.068 0.000 1.933 173 A HA -0.176 4.144 4.320 0.001 0.000 0.218 173 A C 2.253 179.893 177.584 0.092 0.000 1.175 173 A CA 1.839 53.943 52.037 0.111 0.000 0.628 173 A CB -1.037 18.026 19.000 0.105 0.000 0.814 173 A HN 0.556 nan 8.150 nan 0.000 0.444 174 L N 0.519 121.781 121.223 0.065 0.000 1.970 174 L HA -0.199 4.141 4.340 0.001 0.000 0.212 174 L C 1.825 178.737 176.870 0.070 0.000 1.071 174 L CA 2.656 57.537 54.840 0.068 0.000 0.751 174 L CB -0.834 41.250 42.059 0.041 0.000 0.889 174 L HN 0.344 nan 8.230 nan 0.000 0.432 175 N N -0.890 117.820 118.700 0.017 0.000 2.223 175 N HA -0.211 4.529 4.740 0.001 0.000 0.185 175 N C 1.675 177.063 175.510 -0.203 0.000 1.016 175 N CA 1.292 54.325 53.050 -0.029 0.000 0.863 175 N CB -0.572 37.912 38.487 -0.005 0.000 0.983 175 N HN 0.387 nan 8.380 nan 0.000 0.429 176 F N 1.701 121.305 119.950 -0.576 0.000 2.234 176 F HA -0.067 4.460 4.527 0.001 0.000 0.299 176 F C 2.305 177.865 175.800 -0.400 0.000 1.087 176 F CA 0.933 58.448 58.000 -0.809 0.000 1.340 176 F CB -0.785 37.852 39.000 -0.605 0.000 1.031 176 F HN 0.067 nan 8.300 nan 0.000 0.500 177 S N -0.812 114.886 115.700 -0.004 0.000 2.387 177 S HA -0.097 4.374 4.470 0.001 0.000 0.226 177 S C 2.169 176.883 174.600 0.190 0.000 1.026 177 S CA 1.120 59.396 58.200 0.127 0.000 0.972 177 S CB -1.090 62.326 63.200 0.360 0.000 0.814 177 S HN 0.121 nan 8.310 nan 0.000 0.477 178 V N 1.478 121.556 119.914 0.273 0.000 2.407 178 V HA -0.107 4.013 4.120 0.001 0.000 0.248 178 V C 2.099 178.285 176.094 0.153 0.000 1.055 178 V CA 2.017 64.500 62.300 0.304 0.000 1.049 178 V CB -1.087 30.902 31.823 0.275 0.000 0.662 178 V HN 0.565 nan 8.190 nan 0.000 0.455 179 F N 1.131 121.057 119.950 -0.041 0.000 2.069 179 F HA -0.243 4.284 4.527 0.000 0.000 0.298 179 F C 2.356 178.124 175.800 -0.053 0.000 1.113 179 F CA 2.309 60.288 58.000 -0.035 0.000 1.214 179 F CB -0.628 38.345 39.000 -0.044 0.000 0.978 179 F HN 0.276 nan 8.300 nan 0.000 0.474 180 H N -2.470 116.546 119.070 -0.089 0.000 2.319 180 H HA -0.222 4.334 4.556 0.001 0.000 0.299 180 H C 2.001 177.123 175.328 -0.344 0.000 1.092 180 H CA 2.001 57.889 56.048 -0.267 0.000 1.302 180 H CB -0.480 29.157 29.762 -0.208 0.000 1.373 180 H HN 0.392 nan 8.280 nan 0.000 0.497 181 Y N 1.421 121.500 120.300 -0.367 0.000 2.109 181 Y HA -0.152 4.399 4.550 0.001 0.000 0.285 181 Y C 2.203 177.896 175.900 -0.344 0.000 1.131 181 Y CA 1.542 59.321 58.100 -0.535 0.000 1.121 181 Y CB 0.158 37.957 38.460 -1.102 0.000 0.987 181 Y HN 0.153 nan 8.280 nan 0.000 0.495 182 E N -0.998 119.128 120.200 -0.123 0.000 2.371 182 E HA -0.055 4.295 4.350 0.001 0.000 0.194 182 E C 1.456 177.959 176.600 -0.161 0.000 1.012 182 E CA 0.541 56.883 56.400 -0.096 0.000 0.860 182 E CB 0.341 30.092 29.700 0.085 0.000 0.811 182 E HN 0.426 nan 8.360 nan 0.000 0.502 183 I N -0.268 120.135 120.570 -0.278 0.000 3.366 183 I HA 0.080 4.250 4.170 0.001 0.000 0.267 183 I C 2.030 177.901 176.117 -0.410 0.000 1.149 183 I CA 0.508 61.610 61.300 -0.330 0.000 1.436 183 I CB -0.939 36.827 38.000 -0.391 0.000 1.379 183 I HN -0.126 nan 8.210 nan 0.000 0.460 184 A N 0.526 122.973 122.820 -0.621 0.000 2.238 184 A HA 0.001 4.321 4.320 0.001 0.000 0.208 184 A C 0.754 178.183 177.584 -0.259 0.000 1.177 184 A CA 0.212 52.002 52.037 -0.411 0.000 0.804 184 A CB -0.688 18.073 19.000 -0.399 0.000 0.823 184 A HN 0.568 nan 8.150 nan 0.000 0.482 185 N N -0.035 118.490 118.700 -0.293 0.000 2.721 185 N HA -0.144 4.596 4.740 0.001 0.000 0.249 185 N C -0.166 175.187 175.510 -0.262 0.000 1.072 185 N CA 1.270 54.151 53.050 -0.281 0.000 0.710 185 N CB -1.441 36.925 38.487 -0.201 0.000 0.993 185 N HN 0.740 nan 8.380 nan 0.000 0.547 186 S N -1.486 114.053 115.700 -0.268 0.000 2.252 186 S HA 0.399 4.869 4.470 0.001 0.000 0.187 186 S C -1.107 173.354 174.600 -0.232 0.000 1.587 186 S CA -1.041 57.026 58.200 -0.223 0.000 1.215 186 S CB 2.505 65.589 63.200 -0.193 0.000 1.085 186 S HN -0.047 nan 8.310 nan 0.000 0.466 187 P HA -0.184 nan 4.420 nan 0.000 0.216 187 P C 1.149 178.423 177.300 -0.043 0.000 1.150 187 P CA 1.340 64.369 63.100 -0.118 0.000 0.837 187 P CB 0.203 31.829 31.700 -0.123 0.000 0.786 188 E N 0.917 121.071 120.200 -0.077 0.000 2.021 188 E HA -0.231 4.119 4.350 0.001 0.000 0.200 188 E C 2.151 178.701 176.600 -0.085 0.000 1.015 188 E CA 1.280 57.643 56.400 -0.062 0.000 0.824 188 E CB -0.981 28.672 29.700 -0.077 0.000 0.762 188 E HN 0.444 nan 8.360 nan 0.000 0.454 189 E N 0.608 120.707 120.200 -0.167 0.000 2.085 189 E HA -0.162 4.188 4.350 0.001 0.000 0.194 189 E C 2.054 178.538 176.600 -0.194 0.000 0.994 189 E CA 1.011 57.252 56.400 -0.266 0.000 0.801 189 E CB -0.055 29.334 29.700 -0.518 0.000 0.743 189 E HN 0.248 nan 8.360 nan 0.000 0.453 190 A N 0.955 123.696 122.820 -0.131 0.000 1.883 190 A HA -0.203 4.117 4.320 0.001 0.000 0.217 190 A C 2.139 179.803 177.584 0.132 0.000 1.186 190 A CA 1.400 53.419 52.037 -0.031 0.000 0.624 190 A CB -0.661 18.125 19.000 -0.357 0.000 0.822 190 A HN 0.275 nan 8.150 nan 0.000 0.444 191 I N 0.663 121.300 120.570 0.111 0.000 2.179 191 I HA -0.279 3.891 4.170 0.001 0.000 0.242 191 I C 2.947 179.149 176.117 0.143 0.000 1.088 191 I CA 1.731 63.171 61.300 0.232 0.000 1.357 191 I CB -0.299 37.799 38.000 0.164 0.000 1.051 191 I HN 0.534 nan 8.210 nan 0.000 0.409 192 S N 1.102 116.842 115.700 0.066 0.000 2.383 192 S HA -0.190 4.280 4.470 0.001 0.000 0.227 192 S C 1.981 176.617 174.600 0.060 0.000 1.026 192 S CA 0.986 59.213 58.200 0.045 0.000 0.981 192 S CB -0.812 62.390 63.200 0.004 0.000 0.818 192 S HN 0.381 nan 8.310 nan 0.000 0.472 193 L N 2.164 123.424 121.223 0.061 0.000 2.056 193 L HA 0.234 4.575 4.340 0.001 0.000 0.207 193 L C 2.628 179.572 176.870 0.124 0.000 1.078 193 L CA 1.675 56.561 54.840 0.077 0.000 0.749 193 L CB -1.252 40.844 42.059 0.061 0.000 0.901 193 L HN 0.333 nan 8.230 nan 0.000 0.433 194 A N -0.471 122.455 122.820 0.175 0.000 1.902 194 A HA -0.244 4.076 4.320 0.001 0.000 0.217 194 A C 2.468 180.136 177.584 0.141 0.000 1.181 194 A CA 1.941 54.079 52.037 0.169 0.000 0.623 194 A CB -0.595 18.532 19.000 0.211 0.000 0.818 194 A HN 0.527 nan 8.150 nan 0.000 0.443 195 K N -1.041 119.429 120.400 0.118 0.000 2.062 195 K HA -0.091 4.230 4.320 0.001 0.000 0.205 195 K C 1.900 178.591 176.600 0.151 0.000 1.051 195 K CA 1.679 58.032 56.287 0.109 0.000 0.941 195 K CB -0.259 32.281 32.500 0.066 0.000 0.719 195 K HN 0.392 nan 8.250 nan 0.000 0.440 196 T N 0.324 114.946 114.554 0.114 0.000 2.867 196 T HA -0.077 4.274 4.350 0.001 0.000 0.268 196 T C 1.623 176.384 174.700 0.103 0.000 1.057 196 T CA 1.686 63.844 62.100 0.097 0.000 1.136 196 T CB -0.182 68.727 68.868 0.069 0.000 0.874 196 T HN 0.336 nan 8.240 nan 0.000 0.466 197 T N 1.370 115.997 114.554 0.120 0.000 2.857 197 T HA 0.063 4.413 4.350 0.001 0.000 0.266 197 T C 1.488 176.248 174.700 0.099 0.000 1.048 197 T CA 0.563 62.724 62.100 0.102 0.000 1.139 197 T CB -0.356 68.577 68.868 0.109 0.000 0.874 197 T HN 0.343 nan 8.240 nan 0.000 0.455 198 F N 2.438 122.399 119.950 0.018 0.000 2.084 198 F HA -0.105 4.423 4.527 0.001 0.000 0.296 198 F C 1.986 177.796 175.800 0.017 0.000 1.111 198 F CA 1.342 59.348 58.000 0.009 0.000 1.224 198 F CB -0.229 38.768 39.000 -0.005 0.000 0.991 198 F HN 0.025 nan 8.300 nan 0.000 0.471 199 D N 0.405 120.918 120.400 0.187 0.000 2.092 199 D HA -0.205 4.435 4.640 0.001 0.000 0.193 199 D C 2.090 178.389 176.300 -0.001 0.000 0.994 199 D CA 1.801 55.860 54.000 0.098 0.000 0.828 199 D CB -0.654 40.223 40.800 0.128 0.000 0.963 199 D HN 0.462 nan 8.370 nan 0.000 0.450 200 E N 0.307 120.515 120.200 0.014 0.000 2.265 200 E HA -0.097 4.254 4.350 0.001 0.000 0.196 200 E C 1.908 178.487 176.600 -0.036 0.000 0.996 200 E CA 0.718 57.119 56.400 0.002 0.000 0.832 200 E CB 0.050 29.762 29.700 0.020 0.000 0.756 200 E HN 0.217 nan 8.360 nan 0.000 0.491 201 A N 0.918 123.680 122.820 -0.097 0.000 1.855 201 A HA -0.120 4.200 4.320 0.001 0.000 0.213 201 A C 2.107 179.589 177.584 -0.171 0.000 1.195 201 A CA 0.762 52.710 52.037 -0.147 0.000 0.610 201 A CB -0.195 18.670 19.000 -0.226 0.000 0.837 201 A HN 0.085 nan 8.150 nan 0.000 0.444 202 M N 0.039 119.479 119.600 -0.266 0.000 2.073 202 M HA -0.172 4.308 4.480 0.001 0.000 0.258 202 M C 2.369 178.653 176.300 -0.027 0.000 1.070 202 M CA 1.730 56.920 55.300 -0.183 0.000 1.103 202 M CB -1.491 30.994 32.600 -0.192 0.000 1.321 202 M HN 0.471 nan 8.290 nan 0.000 0.405 203 A N -0.645 122.174 122.820 -0.002 0.000 2.285 203 A HA -0.176 4.144 4.320 0.001 0.000 0.214 203 A C 1.554 179.241 177.584 0.171 0.000 1.188 203 A CA 1.667 53.745 52.037 0.068 0.000 0.707 203 A CB -0.619 18.409 19.000 0.046 0.000 0.771 203 A HN 0.606 nan 8.150 nan 0.000 0.488 204 D N -2.314 118.143 120.400 0.095 0.000 2.453 204 D HA 0.037 4.678 4.640 0.001 0.000 0.256 204 D C 1.280 177.456 176.300 -0.207 0.000 1.152 204 D CA -0.191 53.773 54.000 -0.060 0.000 0.818 204 D CB 0.238 40.985 40.800 -0.087 0.000 1.259 204 D HN 0.278 nan 8.370 nan 0.000 0.531 205 L N 2.466 123.673 121.223 -0.027 0.000 2.211 205 L HA -0.160 4.181 4.340 0.001 0.000 0.216 205 L C 0.995 177.841 176.870 -0.039 0.000 1.092 205 L CA 1.558 56.382 54.840 -0.026 0.000 0.767 205 L CB -0.770 41.297 42.059 0.013 0.000 0.894 205 L HN 0.224 nan 8.230 nan 0.000 0.437 206 H N -1.132 117.918 119.070 -0.033 0.000 2.975 206 H HA 0.103 4.660 4.556 0.001 0.000 0.303 206 H C 0.140 175.445 175.328 -0.038 0.000 1.023 206 H CA 0.589 56.614 56.048 -0.039 0.000 1.473 206 H CB -0.430 29.314 29.762 -0.030 0.000 1.498 206 H HN 0.201 nan 8.280 nan 0.000 0.549 207 T N 3.288 117.802 114.554 -0.066 0.000 4.047 207 T HA -0.193 4.157 4.350 0.001 0.000 0.362 207 T C 0.836 175.459 174.700 -0.128 0.000 0.757 207 T CA 0.764 62.809 62.100 -0.093 0.000 1.975 207 T CB -1.628 67.203 68.868 -0.062 0.000 1.820 207 T HN 0.758 nan 8.240 nan 0.000 0.851 208 L N 0.841 121.998 121.223 -0.109 0.000 2.611 208 L HA 0.294 4.634 4.340 0.001 0.000 0.229 208 L C 0.783 177.636 176.870 -0.029 0.000 1.137 208 L CA 0.701 55.500 54.840 -0.069 0.000 0.901 208 L CB -0.078 41.967 42.059 -0.022 0.000 1.098 208 L HN 0.816 nan 8.230 nan 0.000 0.456 209 S N -1.474 114.196 115.700 -0.050 0.000 3.279 209 S HA -0.196 4.275 4.470 0.001 0.000 0.857 209 S C 0.470 175.074 174.600 0.007 0.000 1.106 209 S CA 0.684 58.867 58.200 -0.028 0.000 1.112 209 S CB -0.677 62.516 63.200 -0.013 0.000 0.785 209 S HN 0.534 nan 8.310 nan 0.000 0.263 210 E N 0.939 121.136 120.200 -0.005 0.000 2.501 210 E HA -0.019 4.331 4.350 0.001 0.000 0.203 210 E C 1.277 177.936 176.600 0.097 0.000 1.072 210 E CA 1.103 57.536 56.400 0.054 0.000 0.885 210 E CB -0.221 29.491 29.700 0.020 0.000 0.813 210 E HN 0.730 nan 8.360 nan 0.000 0.556 211 D N 0.259 120.698 120.400 0.064 0.000 2.081 211 D HA -0.121 4.519 4.640 0.001 0.000 0.194 211 D C 1.348 177.688 176.300 0.066 0.000 0.986 211 D CA 1.949 55.980 54.000 0.052 0.000 0.837 211 D CB -0.129 40.689 40.800 0.030 0.000 0.985 211 D HN 0.162 nan 8.370 nan 0.000 0.448 212 S N -1.222 114.521 115.700 0.072 0.000 2.575 212 S HA 0.072 4.543 4.470 0.001 0.000 0.237 212 S C 1.485 176.136 174.600 0.085 0.000 0.975 212 S CA -0.578 57.658 58.200 0.060 0.000 0.960 212 S CB -0.452 62.772 63.200 0.040 0.000 0.822 212 S HN 0.360 nan 8.310 nan 0.000 0.472 213 Y N 3.433 123.728 120.300 -0.008 0.000 2.030 213 Y HA -0.208 4.342 4.550 0.001 0.000 0.274 213 Y C 2.233 178.131 175.900 -0.004 0.000 1.153 213 Y CA 2.215 60.309 58.100 -0.010 0.000 1.115 213 Y CB -0.831 37.624 38.460 -0.009 0.000 0.969 213 Y HN 0.294 nan 8.280 nan 0.000 0.488 214 K N 0.706 120.890 120.400 -0.360 0.000 2.074 214 K HA -0.198 4.123 4.320 0.001 0.000 0.209 214 K C 1.801 178.255 176.600 -0.243 0.000 1.048 214 K CA 2.250 58.286 56.287 -0.419 0.000 0.926 214 K CB -0.646 31.746 32.500 -0.181 0.000 0.713 214 K HN 0.490 nan 8.250 nan 0.000 0.444 215 D N -0.583 119.747 120.400 -0.117 0.000 2.077 215 D HA -0.132 4.509 4.640 0.001 0.000 0.196 215 D C 1.957 178.222 176.300 -0.059 0.000 0.986 215 D CA 1.959 55.923 54.000 -0.060 0.000 0.829 215 D CB -0.452 40.342 40.800 -0.010 0.000 0.983 215 D HN 0.403 nan 8.370 nan 0.000 0.453 216 S N 0.039 115.712 115.700 -0.045 0.000 2.400 216 S HA -0.158 4.313 4.470 0.001 0.000 0.232 216 S C 2.101 176.668 174.600 -0.055 0.000 1.025 216 S CA 1.613 59.794 58.200 -0.031 0.000 0.993 216 S CB -0.770 62.426 63.200 -0.005 0.000 0.808 216 S HN 0.089 nan 8.310 nan 0.000 0.478 217 T N 2.344 116.828 114.554 -0.117 0.000 2.746 217 T HA 0.023 4.373 4.350 0.001 0.000 0.267 217 T C 1.639 176.290 174.700 -0.082 0.000 1.039 217 T CA 1.432 63.454 62.100 -0.130 0.000 1.142 217 T CB -0.553 68.111 68.868 -0.341 0.000 0.866 217 T HN 0.365 nan 8.240 nan 0.000 0.444 218 L N 0.776 121.943 121.223 -0.094 0.000 2.093 218 L HA 0.133 4.473 4.340 0.001 0.000 0.208 218 L C 2.000 178.858 176.870 -0.020 0.000 1.085 218 L CA 1.513 56.321 54.840 -0.053 0.000 0.755 218 L CB -0.531 41.493 42.059 -0.057 0.000 0.904 218 L HN 0.287 nan 8.230 nan 0.000 0.435 219 I N -1.259 119.303 120.570 -0.013 0.000 2.353 219 I HA -0.269 3.901 4.170 0.001 0.000 0.248 219 I C 2.409 178.549 176.117 0.038 0.000 1.119 219 I CA 1.246 62.550 61.300 0.007 0.000 1.417 219 I CB -0.255 37.750 38.000 0.009 0.000 1.078 219 I HN 0.260 nan 8.210 nan 0.000 0.421 220 M N -0.129 119.498 119.600 0.046 0.000 2.159 220 M HA -0.245 4.235 4.480 0.001 0.000 0.263 220 M C 2.375 178.826 176.300 0.253 0.000 1.063 220 M CA 1.659 57.041 55.300 0.137 0.000 1.110 220 M CB -0.253 32.345 32.600 -0.005 0.000 1.374 220 M HN 0.174 nan 8.290 nan 0.000 0.411 221 Q N 0.935 120.806 119.800 0.118 0.000 2.119 221 Q HA -0.066 4.274 4.340 0.001 0.000 0.201 221 Q C 1.699 177.694 176.000 -0.008 0.000 0.972 221 Q CA 1.645 57.489 55.803 0.068 0.000 0.847 221 Q CB -0.476 28.275 28.738 0.022 0.000 0.903 221 Q HN 0.547 nan 8.270 nan 0.000 0.433 222 L N -0.311 120.902 121.223 -0.017 0.000 2.083 222 L HA -0.183 4.157 4.340 0.001 0.000 0.209 222 L C 2.350 179.143 176.870 -0.129 0.000 1.083 222 L CA 0.916 55.714 54.840 -0.070 0.000 0.752 222 L CB -0.553 41.480 42.059 -0.043 0.000 0.899 222 L HN 0.250 nan 8.230 nan 0.000 0.433 223 L N -0.358 120.830 121.223 -0.058 0.000 2.042 223 L HA -0.241 4.099 4.340 0.001 0.000 0.210 223 L C 2.866 179.575 176.870 -0.268 0.000 1.076 223 L CA 1.373 56.151 54.840 -0.102 0.000 0.749 223 L CB -0.448 41.687 42.059 0.127 0.000 0.893 223 L HN 0.249 nan 8.230 nan 0.000 0.432 224 R N 0.175 120.519 120.500 -0.260 0.000 2.073 224 R HA -0.179 4.161 4.340 0.001 0.000 0.234 224 R C 1.965 178.059 176.300 -0.344 0.000 1.134 224 R CA 1.869 57.728 56.100 -0.401 0.000 0.952 224 R CB -0.236 29.846 30.300 -0.364 0.000 0.850 224 R HN 0.285 nan 8.270 nan 0.000 0.433 225 D N 0.362 120.598 120.400 -0.274 0.000 2.116 225 D HA -0.187 4.454 4.640 0.001 0.000 0.193 225 D C 1.504 177.548 176.300 -0.427 0.000 0.998 225 D CA 1.216 55.052 54.000 -0.273 0.000 0.836 225 D CB -0.426 40.255 40.800 -0.199 0.000 0.951 225 D HN 0.310 nan 8.370 nan 0.000 0.449 226 N N 0.618 118.948 118.700 -0.617 0.000 2.084 226 N HA -0.092 4.648 4.740 0.001 0.000 0.190 226 N C 2.209 176.934 175.510 -1.309 0.000 1.030 226 N CA 0.372 52.688 53.050 -1.223 0.000 0.849 226 N CB -0.577 36.965 38.487 -1.576 0.000 1.012 226 N HN 0.235 nan 8.380 nan 0.000 0.423 227 L N 0.771 121.517 121.223 -0.796 0.000 2.043 227 L HA -0.205 4.136 4.340 0.001 0.000 0.212 227 L C 2.217 178.924 176.870 -0.272 0.000 1.075 227 L CA 1.249 55.845 54.840 -0.407 0.000 0.752 227 L CB -0.716 41.160 42.059 -0.305 0.000 0.891 227 L HN 0.204 nan 8.230 nan 0.000 0.432 228 T N -0.158 114.219 114.554 -0.296 0.000 2.701 228 T HA -0.206 4.145 4.350 0.001 0.000 0.263 228 T C 1.791 176.403 174.700 -0.146 0.000 1.040 228 T CA 1.420 63.409 62.100 -0.185 0.000 1.147 228 T CB -0.303 68.461 68.868 -0.173 0.000 0.865 228 T HN 0.155 nan 8.240 nan 0.000 0.426 229 L N -0.046 121.044 121.223 -0.222 0.000 2.083 229 L HA -0.038 4.302 4.340 0.001 0.000 0.209 229 L C 1.935 178.821 176.870 0.026 0.000 1.083 229 L CA 1.580 56.348 54.840 -0.120 0.000 0.752 229 L CB -0.634 41.317 42.059 -0.180 0.000 0.899 229 L HN 0.335 nan 8.230 nan 0.000 0.433 230 W N -0.242 120.905 121.300 -0.255 0.000 2.467 230 W HA 0.084 4.745 4.660 0.001 0.000 0.275 230 W C 1.362 177.814 176.519 -0.112 0.000 1.239 230 W CA 0.447 57.582 57.345 -0.351 0.000 1.266 230 W CB -1.667 27.437 29.460 -0.594 0.000 1.112 230 W HN 0.065 nan 8.180 nan 0.000 0.576 231 T N 0.000 114.628 114.554 0.123 0.000 3.816 231 T HA 0.000 4.350 4.350 0.001 0.000 0.228 231 T CA 0.000 62.148 62.100 0.081 0.000 1.349 231 T CB 0.000 68.890 68.868 0.037 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658