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 3o45_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IFcRASYNGI SYMHWFQQKP GQPPKLLIYA DATA SEQUENCE ASNPESGIPA RFTGSGSGTD FTLNIHPVEE EDAATYYcQQ IIEDPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.801 40.800 0.001 0.000 0.688 2 I N 0.376 120.961 120.570 0.026 0.000 2.668 2 I HA 0.209 4.380 4.170 0.001 0.000 0.285 2 I C -0.117 176.019 176.117 0.032 0.000 1.168 2 I CA -0.298 61.021 61.300 0.031 0.000 1.424 2 I CB 0.508 38.526 38.000 0.031 0.000 1.377 2 I HN 0.152 nan 8.210 nan 0.000 0.560 3 V N 8.107 128.044 119.914 0.038 0.000 2.370 3 V HA 0.335 4.456 4.120 0.001 0.000 0.283 3 V C 0.133 176.254 176.094 0.045 0.000 1.023 3 V CA -0.579 61.748 62.300 0.045 0.000 0.857 3 V CB 1.551 33.404 31.823 0.051 0.000 0.985 3 V HN 0.452 nan 8.190 nan 0.000 0.443 4 L N 4.669 125.918 121.223 0.043 0.000 2.265 4 L HA 0.469 4.810 4.340 0.001 0.000 0.289 4 L C 0.193 177.102 176.870 0.065 0.000 1.033 4 L CA -0.107 54.751 54.840 0.030 0.000 0.814 4 L CB 1.411 43.465 42.059 -0.008 0.000 1.203 4 L HN 0.565 nan 8.230 nan 0.000 0.423 5 T N 3.220 117.817 114.554 0.072 0.000 2.753 5 T HA 0.304 4.655 4.350 0.001 0.000 0.297 5 T C -0.081 174.696 174.700 0.129 0.000 0.981 5 T CA -0.493 61.674 62.100 0.111 0.000 0.956 5 T CB 0.965 69.913 68.868 0.134 0.000 0.936 5 T HN 0.479 nan 8.240 nan 0.000 0.463 6 Q N 1.936 121.824 119.800 0.148 0.000 2.214 6 Q HA 0.677 5.018 4.340 0.001 0.000 0.251 6 Q C -0.336 175.794 176.000 0.217 0.000 0.936 6 Q CA -0.773 55.144 55.803 0.189 0.000 0.894 6 Q CB 1.575 30.428 28.738 0.192 0.000 1.252 6 Q HN 0.795 nan 8.270 nan 0.000 0.448 7 S N 0.549 116.411 115.700 0.271 0.000 2.543 7 S HA 0.594 5.065 4.470 0.001 0.000 0.273 7 S C -2.925 171.802 174.600 0.211 0.000 1.152 7 S CA -1.359 56.977 58.200 0.227 0.000 0.910 7 S CB 1.752 65.094 63.200 0.238 0.000 1.105 7 S HN 0.258 nan 8.310 nan 0.000 0.465 8 P HA 0.535 nan 4.420 nan 0.000 0.279 8 P C 0.668 178.030 177.300 0.104 0.000 1.282 8 P CA -0.517 62.647 63.100 0.106 0.000 0.788 8 P CB 0.440 32.184 31.700 0.074 0.000 1.139 9 A N -0.669 122.201 122.820 0.084 0.000 1.975 9 A HA 0.122 4.443 4.320 0.001 0.000 0.215 9 A C 0.744 178.368 177.584 0.066 0.000 1.170 9 A CA 1.369 53.451 52.037 0.074 0.000 0.656 9 A CB -0.533 18.505 19.000 0.064 0.000 0.821 9 A HN 0.480 nan 8.150 nan 0.000 0.449 10 S N -1.584 114.155 115.700 0.064 0.000 2.570 10 S HA 0.705 5.176 4.470 0.001 0.000 0.286 10 S C -1.378 173.261 174.600 0.064 0.000 1.099 10 S CA -0.420 57.818 58.200 0.064 0.000 0.913 10 S CB 1.884 65.114 63.200 0.051 0.000 1.085 10 S HN 0.576 nan 8.310 nan 0.000 0.480 11 L N 1.854 123.120 121.223 0.073 0.000 2.641 11 L HA 0.755 5.096 4.340 0.001 0.000 0.261 11 L C -1.420 175.496 176.870 0.077 0.000 0.926 11 L CA -0.169 54.709 54.840 0.064 0.000 0.917 11 L CB 1.231 43.319 42.059 0.050 0.000 1.361 11 L HN 0.809 nan 8.230 nan 0.000 0.417 12 A N 4.606 127.471 122.820 0.075 0.000 2.303 12 A HA 0.884 5.205 4.320 0.001 0.000 0.320 12 A C -1.331 176.295 177.584 0.069 0.000 1.192 12 A CA -0.490 51.604 52.037 0.095 0.000 0.821 12 A CB 1.407 20.480 19.000 0.122 0.000 1.188 12 A HN 0.605 nan 8.150 nan 0.000 0.492 13 V N 2.016 121.966 119.914 0.060 0.000 2.760 13 V HA 0.421 4.541 4.120 0.001 0.000 0.309 13 V C 0.289 176.396 176.094 0.021 0.000 1.077 13 V CA -0.608 61.711 62.300 0.032 0.000 0.910 13 V CB 2.241 34.070 31.823 0.010 0.000 1.008 13 V HN 0.952 nan 8.190 nan 0.000 0.424 14 S N 3.785 119.492 115.700 0.012 0.000 2.603 14 S HA 0.554 5.025 4.470 0.001 0.000 0.268 14 S C -0.014 174.572 174.600 -0.025 0.000 1.317 14 S CA -0.561 57.635 58.200 -0.007 0.000 1.012 14 S CB 0.637 63.836 63.200 -0.001 0.000 0.926 14 S HN 0.520 nan 8.310 nan 0.000 0.539 15 L N 1.879 123.078 121.223 -0.041 0.000 2.559 15 L HA 0.207 4.548 4.340 0.001 0.000 0.282 15 L C 1.578 178.412 176.870 -0.060 0.000 1.232 15 L CA 0.645 55.452 54.840 -0.055 0.000 0.885 15 L CB -0.537 41.486 42.059 -0.059 0.000 1.131 15 L HN 1.081 nan 8.230 nan 0.000 0.498 16 G N 1.220 109.965 108.800 -0.092 0.000 2.179 16 G HA2 -0.201 3.760 3.960 0.001 0.000 0.260 16 G HA3 -0.201 3.760 3.960 0.001 0.000 0.260 16 G C 0.284 175.124 174.900 -0.101 0.000 0.977 16 G CA -0.233 44.792 45.100 -0.125 0.000 0.641 16 G HN 0.532 nan 8.290 nan 0.000 0.533 17 Q N -0.519 119.261 119.800 -0.034 0.000 2.207 17 Q HA 0.595 4.936 4.340 0.001 0.000 0.237 17 Q C 0.499 176.584 176.000 0.142 0.000 0.998 17 Q CA -0.815 55.028 55.803 0.066 0.000 0.951 17 Q CB 0.909 29.666 28.738 0.032 0.000 1.213 17 Q HN 0.509 nan 8.270 nan 0.000 0.499 18 R N -0.282 120.320 120.500 0.170 0.000 2.404 18 R HA 0.629 4.970 4.340 0.001 0.000 0.291 18 R C -1.289 175.006 176.300 -0.009 0.000 1.025 18 R CA -0.148 56.010 56.100 0.095 0.000 0.991 18 R CB 0.740 31.002 30.300 -0.064 0.000 1.053 18 R HN 0.618 nan 8.270 nan 0.000 0.479 19 A N 2.961 125.748 122.820 -0.054 0.000 2.335 19 A HA 0.442 4.763 4.320 0.001 0.000 0.304 19 A C -1.119 176.393 177.584 -0.120 0.000 1.118 19 A CA -0.615 51.370 52.037 -0.087 0.000 0.757 19 A CB 1.834 20.764 19.000 -0.117 0.000 1.188 19 A HN 0.701 nan 8.150 nan 0.000 0.460 20 T N 3.718 118.219 114.554 -0.087 0.000 2.833 20 T HA 0.514 4.865 4.350 0.001 0.000 0.297 20 T C -0.238 174.437 174.700 -0.042 0.000 1.015 20 T CA 0.053 62.105 62.100 -0.079 0.000 0.963 20 T CB 0.140 68.981 68.868 -0.045 0.000 0.955 20 T HN 0.486 nan 8.240 nan 0.000 0.449 21 I N 3.075 123.592 120.570 -0.088 0.000 2.525 21 I HA 0.590 4.761 4.170 0.001 0.000 0.301 21 I C -0.577 175.640 176.117 0.166 0.000 0.992 21 I CA -1.008 60.294 61.300 0.004 0.000 1.162 21 I CB 1.504 39.437 38.000 -0.113 0.000 1.332 21 I HN 0.484 nan 8.210 nan 0.000 0.458 22 F N 5.412 125.454 119.950 0.153 0.000 2.556 22 F HA 0.676 5.204 4.527 0.001 0.000 0.327 22 F C -0.807 175.224 175.800 0.384 0.000 1.059 22 F CA -0.894 57.252 58.000 0.243 0.000 0.953 22 F CB 1.651 40.737 39.000 0.143 0.000 1.227 22 F HN 0.460 nan 8.300 nan 0.000 0.478 23 c N 5.360 123.515 118.600 -0.741 0.000 2.599 23 c HA 0.681 5.252 4.570 0.001 0.000 0.354 23 c C -1.293 172.329 174.090 -0.780 0.000 1.092 23 c CA -0.631 55.426 56.329 -0.452 0.000 1.280 23 c CB 0.567 42.983 42.510 -0.158 0.000 1.829 23 c HN 0.945 nan 8.230 nan 0.000 0.454 24 R N 4.112 124.390 120.500 -0.369 0.000 2.310 24 R HA 0.749 5.090 4.340 0.001 0.000 0.324 24 R C -0.263 176.059 176.300 0.037 0.000 0.955 24 R CA 0.084 56.138 56.100 -0.076 0.000 0.830 24 R CB 1.218 31.673 30.300 0.258 0.000 1.154 24 R HN 0.912 nan 8.270 nan 0.000 0.458 25 A N 2.724 125.594 122.820 0.084 0.000 2.309 25 A HA 0.279 4.600 4.320 0.001 0.000 0.298 25 A C 0.915 178.551 177.584 0.086 0.000 1.165 25 A CA -0.105 51.983 52.037 0.085 0.000 0.821 25 A CB 0.780 19.857 19.000 0.127 0.000 1.102 25 A HN 1.012 nan 8.150 nan 0.000 0.500 26 S N 0.940 116.682 115.700 0.069 0.000 2.500 26 S HA -0.043 4.427 4.470 0.001 0.000 0.239 26 S C 0.041 174.678 174.600 0.063 0.000 0.989 26 S CA 1.414 59.652 58.200 0.064 0.000 0.951 26 S CB -0.436 62.796 63.200 0.052 0.000 0.759 26 S HN 1.264 nan 8.310 nan 0.000 0.523 27 Y N 0.797 121.233 120.300 0.226 0.000 2.424 27 Y HA 0.370 4.921 4.550 0.001 0.000 0.323 27 Y C -0.328 175.667 175.900 0.158 0.000 1.174 27 Y CA -0.993 57.212 58.100 0.175 0.000 1.060 27 Y CB 0.417 38.972 38.460 0.158 0.000 1.314 27 Y HN 0.079 nan 8.280 nan 0.000 0.439 28 N N 3.948 122.208 118.700 -0.733 0.000 2.714 28 N HA -0.162 4.579 4.740 0.001 0.000 0.252 28 N C 0.680 176.053 175.510 -0.227 0.000 1.014 28 N CA 2.460 55.154 53.050 -0.594 0.000 0.735 28 N CB -1.138 36.848 38.487 -0.835 0.000 0.924 28 N HN 1.911 nan 8.380 nan 0.000 0.540 29 G N -1.177 107.546 108.800 -0.129 0.000 2.153 29 G HA2 -0.275 3.686 3.960 0.001 0.000 0.252 29 G HA3 -0.275 3.686 3.960 0.001 0.000 0.252 29 G C 0.080 174.939 174.900 -0.068 0.000 0.994 29 G CA 0.441 45.497 45.100 -0.074 0.000 0.698 29 G HN 0.572 nan 8.290 nan 0.000 0.521 30 I N 1.204 121.733 120.570 -0.068 0.000 2.447 30 I HA 0.318 4.489 4.170 0.001 0.000 0.287 30 I C -0.036 175.955 176.117 -0.212 0.000 1.023 30 I CA -0.684 60.502 61.300 -0.190 0.000 1.083 30 I CB 2.113 39.915 38.000 -0.331 0.000 1.245 30 I HN 0.024 nan 8.210 nan 0.000 0.434 31 S N 5.586 121.177 115.700 -0.183 0.000 2.416 31 S HA 0.263 4.734 4.470 0.001 0.000 0.287 31 S C -0.178 174.197 174.600 -0.375 0.000 1.139 31 S CA -0.317 57.829 58.200 -0.089 0.000 1.058 31 S CB -0.050 63.248 63.200 0.164 0.000 0.967 31 S HN 0.346 nan 8.310 nan 0.000 0.495 32 Y N 2.565 122.751 120.300 -0.191 0.000 3.040 32 Y HA 0.278 4.829 4.550 0.001 0.000 0.392 32 Y C 0.242 175.796 175.900 -0.576 0.000 1.105 32 Y CA -0.479 57.433 58.100 -0.313 0.000 1.950 32 Y CB -0.384 37.984 38.460 -0.154 0.000 2.014 32 Y HN 0.526 nan 8.280 nan 0.000 0.433 33 M N 0.951 120.094 119.600 -0.763 0.000 2.436 33 M HA 0.470 4.951 4.480 0.001 0.000 0.331 33 M C -1.502 174.190 176.300 -1.014 0.000 1.135 33 M CA -0.503 54.250 55.300 -0.912 0.000 0.987 33 M CB 1.070 32.870 32.600 -1.333 0.000 1.687 33 M HN 0.102 nan 8.290 nan 0.000 0.445 34 H N 2.309 121.136 119.070 -0.406 0.000 2.806 34 H HA 0.371 4.928 4.556 0.001 0.000 0.367 34 H C -1.812 173.292 175.328 -0.373 0.000 1.136 34 H CA -0.379 55.487 56.048 -0.303 0.000 1.178 34 H CB 1.076 30.733 29.762 -0.176 0.000 1.718 34 H HN 0.814 nan 8.280 nan 0.000 0.540 35 W N 1.923 123.166 121.300 -0.095 0.000 2.520 35 W HA 0.475 5.136 4.660 0.001 0.000 0.323 35 W C -0.708 175.690 176.519 -0.201 0.000 1.062 35 W CA -0.469 56.875 57.345 -0.000 0.000 1.215 35 W CB 1.017 30.501 29.460 0.039 0.000 1.340 35 W HN 0.325 nan 8.180 nan 0.000 0.516 36 F N 1.607 121.858 119.950 0.502 0.000 2.563 36 F HA 0.342 4.869 4.527 0.001 0.000 0.316 36 F C 0.073 176.052 175.800 0.297 0.000 1.076 36 F CA -1.178 57.027 58.000 0.341 0.000 0.921 36 F CB 2.019 41.203 39.000 0.307 0.000 1.209 36 F HN 0.147 nan 8.300 nan 0.000 0.462 37 Q N 2.926 122.887 119.800 0.269 0.000 2.316 37 Q HA 0.364 4.705 4.340 0.001 0.000 0.264 37 Q C -1.473 174.513 176.000 -0.024 0.000 0.987 37 Q CA -0.722 55.035 55.803 -0.077 0.000 0.852 37 Q CB 1.994 30.632 28.738 -0.167 0.000 1.287 37 Q HN 0.788 nan 8.270 nan 0.000 0.448 38 Q N 3.891 123.635 119.800 -0.094 0.000 2.320 38 Q HA 0.338 4.679 4.340 0.001 0.000 0.268 38 Q C -1.369 174.597 176.000 -0.057 0.000 1.023 38 Q CA -0.475 55.324 55.803 -0.008 0.000 0.744 38 Q CB 1.277 30.080 28.738 0.109 0.000 1.246 38 Q HN 0.490 nan 8.270 nan 0.000 0.462 39 K N 3.660 124.034 120.400 -0.043 0.000 2.098 39 K HA 0.428 4.749 4.320 0.001 0.000 0.257 39 K C -2.457 174.138 176.600 -0.008 0.000 0.999 39 K CA -1.936 54.334 56.287 -0.029 0.000 0.924 39 K CB 0.638 33.125 32.500 -0.021 0.000 1.028 39 K HN 0.409 nan 8.250 nan 0.000 0.466 40 P HA -0.068 nan 4.420 nan 0.000 0.261 40 P C 0.390 177.691 177.300 0.001 0.000 1.183 40 P CA 0.950 64.055 63.100 0.009 0.000 0.761 40 P CB 0.302 32.008 31.700 0.011 0.000 0.785 41 G N 1.768 110.569 108.800 0.002 0.000 2.143 41 G HA2 -0.247 3.714 3.960 0.001 0.000 0.248 41 G HA3 -0.247 3.714 3.960 0.001 0.000 0.248 41 G C -0.060 174.834 174.900 -0.010 0.000 0.991 41 G CA -0.186 44.911 45.100 -0.004 0.000 0.689 41 G HN 0.583 nan 8.290 nan 0.000 0.522 42 Q N -0.539 119.254 119.800 -0.011 0.000 2.458 42 Q HA 0.571 4.911 4.340 0.001 0.000 0.282 42 Q C -2.651 173.336 176.000 -0.022 0.000 1.106 42 Q CA -2.085 53.710 55.803 -0.014 0.000 0.814 42 Q CB 2.357 31.089 28.738 -0.009 0.000 1.425 42 Q HN 0.173 nan 8.270 nan 0.000 0.437 43 P HA 0.227 nan 4.420 nan 0.000 0.276 43 P C -2.560 174.725 177.300 -0.024 0.000 1.261 43 P CA -1.392 61.683 63.100 -0.043 0.000 0.800 43 P CB -0.315 31.365 31.700 -0.034 0.000 1.066 44 P HA 0.102 nan 4.420 nan 0.000 0.266 44 P C -0.521 176.876 177.300 0.161 0.000 1.195 44 P CA 0.291 63.405 63.100 0.023 0.000 0.768 44 P CB 0.303 31.891 31.700 -0.187 0.000 0.838 45 K N 3.502 124.050 120.400 0.248 0.000 2.358 45 K HA 0.330 4.651 4.320 0.001 0.000 0.260 45 K C -0.826 175.922 176.600 0.246 0.000 0.956 45 K CA -1.013 55.397 56.287 0.206 0.000 0.834 45 K CB 0.733 33.273 32.500 0.066 0.000 1.102 45 K HN 0.244 nan 8.250 nan 0.000 0.431 46 L N 6.005 127.332 121.223 0.172 0.000 2.534 46 L HA 0.052 4.393 4.340 0.001 0.000 0.271 46 L C 0.089 176.873 176.870 -0.144 0.000 1.178 46 L CA 0.673 55.389 54.840 -0.206 0.000 0.907 46 L CB 0.226 42.187 42.059 -0.163 0.000 1.164 46 L HN 0.884 nan 8.230 nan 0.000 0.482 47 L N 5.155 126.276 121.223 -0.170 0.000 2.379 47 L HA 0.265 4.606 4.340 0.001 0.000 0.190 47 L C 0.035 176.895 176.870 -0.016 0.000 1.111 47 L CA 0.065 54.840 54.840 -0.108 0.000 0.820 47 L CB 0.060 42.065 42.059 -0.090 0.000 1.046 47 L HN 0.441 nan 8.230 nan 0.000 0.485 48 I N 0.237 120.839 120.570 0.053 0.000 2.436 48 I HA 0.221 4.391 4.170 0.001 0.000 0.289 48 I C -0.849 175.340 176.117 0.119 0.000 1.010 48 I CA -0.688 60.666 61.300 0.089 0.000 1.098 48 I CB 1.156 39.268 38.000 0.187 0.000 1.266 48 I HN 0.069 nan 8.210 nan 0.000 0.434 49 Y N 3.188 123.528 120.300 0.066 0.000 2.387 49 Y HA 0.739 5.290 4.550 0.001 0.000 0.336 49 Y C 0.756 176.682 175.900 0.043 0.000 1.067 49 Y CA -1.127 57.093 58.100 0.201 0.000 1.114 49 Y CB 1.377 39.908 38.460 0.118 0.000 1.208 49 Y HN 0.793 nan 8.280 nan 0.000 0.458 50 A N 2.130 124.911 122.820 -0.064 0.000 2.822 50 A HA 0.012 4.333 4.320 0.001 0.000 0.287 50 A C 1.541 178.968 177.584 -0.262 0.000 1.479 50 A CA 1.732 53.596 52.037 -0.288 0.000 0.779 50 A CB -2.213 16.694 19.000 -0.155 0.000 1.022 50 A HN 2.804 nan 8.150 nan 0.000 0.532 51 A N -3.131 119.550 122.820 -0.232 0.000 2.624 51 A HA -0.177 4.144 4.320 0.001 0.000 0.235 51 A C 2.187 179.816 177.584 0.076 0.000 0.588 51 A CA 2.590 54.610 52.037 -0.028 0.000 1.172 51 A CB -2.267 16.788 19.000 0.091 0.000 1.370 51 A HN 2.513 nan 8.150 nan 0.000 0.695 52 S N -1.080 114.587 115.700 -0.055 0.000 2.787 52 S HA 0.321 4.792 4.470 0.001 0.000 0.255 52 S C -0.094 174.409 174.600 -0.162 0.000 1.051 52 S CA 0.243 58.410 58.200 -0.056 0.000 1.124 52 S CB -0.014 63.167 63.200 -0.033 0.000 1.104 52 S HN 0.614 nan 8.310 nan 0.000 0.623 53 N N 3.806 122.292 118.700 -0.356 0.000 2.437 53 N HA 0.401 5.142 4.740 0.001 0.000 0.259 53 N C -3.227 172.010 175.510 -0.455 0.000 0.983 53 N CA -1.234 51.470 53.050 -0.577 0.000 0.937 53 N CB 1.527 39.250 38.487 -1.273 0.000 1.122 53 N HN 0.195 nan 8.380 nan 0.000 0.499 54 P HA 0.077 nan 4.420 nan 0.000 0.276 54 P C 0.035 177.410 177.300 0.125 0.000 1.243 54 P CA -0.178 62.922 63.100 0.000 0.000 0.768 54 P CB 0.653 32.373 31.700 0.034 0.000 0.856 55 E N 3.105 123.410 120.200 0.175 0.000 2.415 55 E HA 0.112 4.463 4.350 0.001 0.000 0.262 55 E C -0.270 176.395 176.600 0.109 0.000 1.038 55 E CA -0.062 56.456 56.400 0.198 0.000 0.921 55 E CB 0.228 29.986 29.700 0.097 0.000 0.950 55 E HN 0.426 nan 8.360 nan 0.000 0.438 56 S N 2.754 118.507 115.700 0.088 0.000 2.537 56 S HA 0.394 4.864 4.470 0.001 0.000 0.286 56 S C 1.197 175.818 174.600 0.036 0.000 1.299 56 S CA -0.071 58.162 58.200 0.056 0.000 1.067 56 S CB 0.739 63.960 63.200 0.036 0.000 0.864 56 S HN 1.235 nan 8.310 nan 0.000 0.494 57 G N 2.127 110.949 108.800 0.037 0.000 2.234 57 G HA2 -0.219 3.742 3.960 0.001 0.000 0.235 57 G HA3 -0.219 3.742 3.960 0.001 0.000 0.235 57 G C 0.103 175.025 174.900 0.036 0.000 0.997 57 G CA -0.067 45.052 45.100 0.031 0.000 0.623 57 G HN 0.708 nan 8.290 nan 0.000 0.514 58 I N 2.994 123.585 120.570 0.036 0.000 2.618 58 I HA 0.238 4.408 4.170 0.001 0.000 0.284 58 I C -1.070 175.118 176.117 0.119 0.000 1.146 58 I CA -2.085 59.237 61.300 0.038 0.000 1.425 58 I CB -0.039 37.959 38.000 -0.002 0.000 1.383 58 I HN -0.027 nan 8.210 nan 0.000 0.562 59 P HA 0.015 nan 4.420 nan 0.000 0.270 59 P C 0.313 177.744 177.300 0.220 0.000 1.221 59 P CA -0.110 63.128 63.100 0.229 0.000 0.788 59 P CB 0.596 32.500 31.700 0.340 0.000 0.904 60 A N 1.825 124.710 122.820 0.108 0.000 2.238 60 A HA -0.064 4.257 4.320 0.001 0.000 0.208 60 A C 1.622 179.217 177.584 0.018 0.000 1.177 60 A CA 0.419 52.495 52.037 0.064 0.000 0.804 60 A CB -0.713 18.305 19.000 0.029 0.000 0.823 60 A HN 0.636 nan 8.150 nan 0.000 0.482 61 R N -1.711 118.759 120.500 -0.050 0.000 2.310 61 R HA 0.227 4.567 4.340 0.001 0.000 0.202 61 R C -0.944 175.132 176.300 -0.374 0.000 0.933 61 R CA -0.102 55.861 56.100 -0.229 0.000 1.054 61 R CB -0.291 29.794 30.300 -0.359 0.000 0.985 61 R HN 0.290 nan 8.270 nan 0.000 0.489 62 F N 2.140 122.072 119.950 -0.030 0.000 2.385 62 F HA 0.303 4.831 4.527 0.001 0.000 0.360 62 F C 0.103 175.864 175.800 -0.065 0.000 1.122 62 F CA -0.572 57.393 58.000 -0.057 0.000 1.090 62 F CB 1.994 40.977 39.000 -0.028 0.000 1.150 62 F HN -0.050 nan 8.300 nan 0.000 0.472 63 T N 0.195 114.772 114.554 0.039 0.000 2.881 63 T HA 0.716 5.066 4.350 0.001 0.000 0.291 63 T C -0.235 174.433 174.700 -0.053 0.000 0.990 63 T CA -0.899 61.199 62.100 -0.003 0.000 0.976 63 T CB 1.353 70.208 68.868 -0.021 0.000 0.970 63 T HN 0.765 nan 8.240 nan 0.000 0.438 64 G N 1.700 110.485 108.800 -0.025 0.000 2.367 64 G HA2 0.622 4.583 3.960 0.001 0.000 0.314 64 G HA3 0.622 4.583 3.960 0.001 0.000 0.314 64 G C -0.396 174.544 174.900 0.066 0.000 1.130 64 G CA -0.644 44.459 45.100 0.006 0.000 0.864 64 G HN 1.274 nan 8.290 nan 0.000 0.486 65 S N 0.063 115.836 115.700 0.122 0.000 2.618 65 S HA 0.965 5.436 4.470 0.001 0.000 0.277 65 S C -0.094 174.616 174.600 0.184 0.000 1.138 65 S CA -0.072 58.195 58.200 0.113 0.000 0.844 65 S CB 1.927 65.155 63.200 0.047 0.000 1.127 65 S HN 2.475 nan 8.310 nan 0.000 0.474 66 G N 0.106 108.959 108.800 0.088 0.000 2.355 66 G HA2 0.471 4.432 3.960 0.001 0.000 0.619 66 G HA3 0.471 4.432 3.960 0.001 0.000 0.619 66 G C -0.664 174.120 174.900 -0.194 0.000 1.337 66 G CA 0.022 45.075 45.100 -0.079 0.000 0.993 66 G HN 2.364 nan 8.290 nan 0.000 0.599 67 S N -1.491 113.839 115.700 -0.616 0.000 2.595 67 S HA 0.928 5.398 4.470 0.001 0.000 0.270 67 S C 1.108 175.380 174.600 -0.546 0.000 1.145 67 S CA 0.705 58.657 58.200 -0.413 0.000 0.825 67 S CB 1.208 64.339 63.200 -0.115 0.000 1.107 67 S HN 3.066 nan 8.310 nan 0.000 0.461 68 G N 1.609 110.324 108.800 -0.141 0.000 2.846 68 G HA2 -0.375 3.585 3.960 0.001 0.000 0.317 68 G HA3 -0.375 3.585 3.960 0.001 0.000 0.317 68 G C 0.982 175.893 174.900 0.018 0.000 1.210 68 G CA 1.867 46.946 45.100 -0.036 0.000 0.972 68 G HN 2.284 nan 8.290 nan 0.000 0.567 69 T N -2.513 111.977 114.554 -0.107 0.000 2.959 69 T HA 0.411 4.762 4.350 0.001 0.000 0.254 69 T C 0.101 174.754 174.700 -0.079 0.000 1.003 69 T CA 1.094 63.220 62.100 0.043 0.000 0.950 69 T CB 0.624 69.533 68.868 0.068 0.000 1.090 69 T HN 0.396 nan 8.240 nan 0.000 0.503 70 D N 1.339 121.525 120.400 -0.358 0.000 2.329 70 D HA 0.593 5.234 4.640 0.001 0.000 0.232 70 D C -1.265 174.683 176.300 -0.587 0.000 1.088 70 D CA -0.311 53.558 54.000 -0.219 0.000 0.835 70 D CB 0.794 41.667 40.800 0.121 0.000 1.078 70 D HN 0.287 nan 8.370 nan 0.000 0.495 71 F N 0.389 120.270 119.950 -0.115 0.000 2.565 71 F HA 0.502 5.029 4.527 0.001 0.000 0.313 71 F C 0.417 176.332 175.800 0.191 0.000 1.091 71 F CA -0.695 57.340 58.000 0.058 0.000 0.915 71 F CB 2.312 41.335 39.000 0.037 0.000 1.208 71 F HN -0.095 nan 8.300 nan 0.000 0.453 72 T N 3.519 118.339 114.554 0.443 0.000 2.886 72 T HA 0.548 4.899 4.350 0.001 0.000 0.292 72 T C -1.597 173.089 174.700 -0.025 0.000 1.012 72 T CA -0.499 61.761 62.100 0.267 0.000 0.982 72 T CB 1.831 70.821 68.868 0.203 0.000 1.018 72 T HN 0.416 nan 8.240 nan 0.000 0.451 73 L N 3.592 124.548 121.223 -0.445 0.000 2.307 73 L HA 0.588 4.929 4.340 0.001 0.000 0.284 73 L C -0.660 175.971 176.870 -0.398 0.000 1.023 73 L CA -0.285 54.105 54.840 -0.750 0.000 0.810 73 L CB 1.008 42.126 42.059 -1.569 0.000 1.231 73 L HN 0.541 nan 8.230 nan 0.000 0.423 74 N N 6.177 124.712 118.700 -0.275 0.000 2.372 74 N HA 0.499 5.240 4.740 0.001 0.000 0.285 74 N C -1.294 174.087 175.510 -0.215 0.000 1.008 74 N CA -0.366 52.564 53.050 -0.199 0.000 0.880 74 N CB 2.184 40.593 38.487 -0.130 0.000 1.239 74 N HN 0.517 nan 8.380 nan 0.000 0.484 75 I N 2.538 122.961 120.570 -0.244 0.000 2.382 75 I HA 0.288 4.459 4.170 0.001 0.000 0.285 75 I C -0.423 175.583 176.117 -0.184 0.000 1.007 75 I CA -0.503 60.586 61.300 -0.353 0.000 1.142 75 I CB 1.093 38.841 38.000 -0.420 0.000 1.289 75 I HN 0.381 nan 8.210 nan 0.000 0.453 76 H N 7.416 126.301 119.070 -0.308 0.000 3.137 76 H HA 0.358 4.915 4.556 0.002 0.000 0.336 76 H C -3.095 172.123 175.328 -0.183 0.000 1.055 76 H CA -1.319 54.605 56.048 -0.206 0.000 1.349 76 H CB 2.986 32.659 29.762 -0.148 0.000 1.939 76 H HN 0.275 nan 8.280 nan 0.000 0.487 77 P HA 0.133 nan 4.420 nan 0.000 0.284 77 P C -0.315 176.786 177.300 -0.331 0.000 1.253 77 P CA -0.583 62.117 63.100 -0.666 0.000 0.800 77 P CB 1.341 32.702 31.700 -0.564 0.000 0.961 78 V N 3.199 122.979 119.914 -0.223 0.000 2.572 78 V HA 0.051 4.172 4.120 0.001 0.000 0.291 78 V C 0.772 176.794 176.094 -0.120 0.000 1.039 78 V CA 0.511 62.714 62.300 -0.160 0.000 1.055 78 V CB -0.031 31.734 31.823 -0.096 0.000 0.969 78 V HN 0.564 nan 8.190 nan 0.000 0.482 79 E N 2.759 122.905 120.200 -0.089 0.000 2.316 79 E HA 0.346 4.697 4.350 0.001 0.000 0.258 79 E C 0.360 176.949 176.600 -0.019 0.000 0.952 79 E CA -0.739 55.630 56.400 -0.053 0.000 0.818 79 E CB 1.440 31.116 29.700 -0.041 0.000 1.260 79 E HN 0.642 nan 8.360 nan 0.000 0.416 80 E N 0.941 121.128 120.200 -0.021 0.000 2.077 80 E HA -0.233 4.117 4.350 0.001 0.000 0.193 80 E C 1.512 178.116 176.600 0.007 0.000 0.989 80 E CA 1.643 58.030 56.400 -0.021 0.000 0.800 80 E CB -0.081 29.596 29.700 -0.038 0.000 0.746 80 E HN 0.543 nan 8.360 nan 0.000 0.452 81 E N 0.728 120.944 120.200 0.027 0.000 2.515 81 E HA -0.167 4.184 4.350 0.001 0.000 0.201 81 E C 0.527 177.193 176.600 0.110 0.000 1.071 81 E CA 0.897 57.329 56.400 0.052 0.000 0.880 81 E CB 0.011 29.746 29.700 0.057 0.000 0.828 81 E HN 0.151 nan 8.360 nan 0.000 0.540 82 D N 1.442 121.923 120.400 0.136 0.000 2.355 82 D HA 0.059 4.700 4.640 0.001 0.000 0.218 82 D C 0.261 176.712 176.300 0.252 0.000 1.004 82 D CA 0.555 54.707 54.000 0.253 0.000 0.880 82 D CB 0.096 41.011 40.800 0.193 0.000 0.911 82 D HN 0.313 nan 8.370 nan 0.000 0.528 83 A N 0.748 123.648 122.820 0.134 0.000 2.496 83 A HA 0.475 4.796 4.320 0.001 0.000 0.278 83 A C 0.415 178.048 177.584 0.082 0.000 1.137 83 A CA 0.485 52.588 52.037 0.109 0.000 0.805 83 A CB -0.310 18.711 19.000 0.034 0.000 1.077 83 A HN 0.190 nan 8.150 nan 0.000 0.513 84 A N 2.374 125.254 122.820 0.100 0.000 2.483 84 A HA 0.736 5.057 4.320 0.001 0.000 0.294 84 A C -0.237 177.298 177.584 -0.081 0.000 1.077 84 A CA -0.418 51.587 52.037 -0.053 0.000 0.633 84 A CB 0.202 19.070 19.000 -0.219 0.000 1.318 84 A HN 0.779 nan 8.150 nan 0.000 0.455 85 T N 0.800 115.252 114.554 -0.171 0.000 2.867 85 T HA 0.635 4.986 4.350 0.001 0.000 0.282 85 T C -1.405 173.090 174.700 -0.342 0.000 1.000 85 T CA 0.351 62.362 62.100 -0.149 0.000 1.042 85 T CB 0.375 69.180 68.868 -0.103 0.000 0.973 85 T HN 0.353 nan 8.240 nan 0.000 0.465 86 Y N 1.362 121.604 120.300 -0.096 0.000 2.341 86 Y HA 0.524 5.075 4.550 0.001 0.000 0.338 86 Y C -0.590 175.326 175.900 0.026 0.000 0.965 86 Y CA -1.026 57.125 58.100 0.085 0.000 1.108 86 Y CB 1.132 39.691 38.460 0.164 0.000 1.180 86 Y HN 0.588 nan 8.280 nan 0.000 0.458 87 Y N 1.689 122.304 120.300 0.525 0.000 2.468 87 Y HA 0.585 5.136 4.550 0.001 0.000 0.342 87 Y C 0.024 176.189 175.900 0.440 0.000 1.021 87 Y CA -1.259 57.109 58.100 0.448 0.000 1.079 87 Y CB 1.555 40.215 38.460 0.333 0.000 1.226 87 Y HN 0.715 nan 8.280 nan 0.000 0.460 88 c N 1.677 120.427 118.600 0.251 0.000 2.382 88 c HA 0.770 5.341 4.570 0.001 0.000 0.327 88 c C -0.728 173.320 174.090 -0.070 0.000 1.250 88 c CA -0.711 55.423 56.329 -0.324 0.000 1.707 88 c CB 0.884 42.750 42.510 -1.074 0.000 2.272 88 c HN 0.907 nan 8.230 nan 0.000 0.506 89 Q N 2.026 121.733 119.800 -0.155 0.000 2.356 89 Q HA 0.579 4.920 4.340 0.001 0.000 0.270 89 Q C -1.223 174.601 176.000 -0.293 0.000 1.058 89 Q CA -0.157 55.453 55.803 -0.322 0.000 0.802 89 Q CB 2.112 30.517 28.738 -0.556 0.000 1.303 89 Q HN 0.932 nan 8.270 nan 0.000 0.444 90 Q N 2.979 122.612 119.800 -0.278 0.000 2.312 90 Q HA 0.501 4.842 4.340 0.001 0.000 0.263 90 Q C -0.351 175.564 176.000 -0.142 0.000 0.995 90 Q CA -0.423 55.258 55.803 -0.203 0.000 0.853 90 Q CB 1.247 29.894 28.738 -0.153 0.000 1.300 90 Q HN 0.743 nan 8.270 nan 0.000 0.448 91 I N -0.003 120.456 120.570 -0.186 0.000 3.426 91 I HA 0.402 4.573 4.170 0.001 0.000 0.329 91 I C -0.182 175.665 176.117 -0.449 0.000 1.553 91 I CA -0.366 60.620 61.300 -0.523 0.000 1.019 91 I CB 0.287 37.825 38.000 -0.769 0.000 1.376 91 I HN 0.772 nan 8.210 nan 0.000 0.525 92 I N 1.015 121.489 120.570 -0.160 0.000 3.228 92 I HA 0.257 4.427 4.170 0.001 0.000 0.279 92 I C 0.424 176.527 176.117 -0.025 0.000 1.221 92 I CA 0.641 61.836 61.300 -0.175 0.000 1.458 92 I CB 0.651 38.586 38.000 -0.108 0.000 1.105 92 I HN 0.454 nan 8.210 nan 0.000 0.445 93 E N 1.517 121.796 120.200 0.132 0.000 2.291 93 E HA 0.130 4.481 4.350 0.001 0.000 0.276 93 E C -1.376 175.369 176.600 0.242 0.000 0.896 93 E CA -0.864 55.632 56.400 0.161 0.000 0.774 93 E CB 1.050 30.785 29.700 0.059 0.000 1.227 93 E HN 0.193 nan 8.360 nan 0.000 0.413 94 D N 4.437 124.906 120.400 0.116 0.000 2.399 94 D HA 0.201 4.842 4.640 0.001 0.000 0.241 94 D C -2.044 174.192 176.300 -0.106 0.000 1.133 94 D CA -1.260 52.628 54.000 -0.186 0.000 0.890 94 D CB 0.395 40.957 40.800 -0.396 0.000 1.201 94 D HN 0.138 nan 8.370 nan 0.000 0.432 95 P HA 0.081 nan 4.420 nan 0.000 0.275 95 P C -0.466 176.794 177.300 -0.068 0.000 1.227 95 P CA -0.652 62.316 63.100 -0.221 0.000 0.781 95 P CB 0.391 32.012 31.700 -0.131 0.000 0.906 96 W N 2.838 124.092 121.300 -0.077 0.000 2.666 96 W HA 0.138 4.799 4.660 0.001 0.000 0.365 96 W C 0.749 177.152 176.519 -0.194 0.000 1.224 96 W CA -0.260 57.002 57.345 -0.138 0.000 1.515 96 W CB -1.025 28.346 29.460 -0.148 0.000 1.562 96 W HN 0.269 nan 8.180 nan 0.000 0.455 97 T N -0.015 114.548 114.554 0.015 0.000 2.918 97 T HA 0.675 5.026 4.350 0.001 0.000 0.283 97 T C -0.177 174.430 174.700 -0.155 0.000 1.001 97 T CA -0.456 61.640 62.100 -0.006 0.000 1.041 97 T CB 1.535 70.427 68.868 0.041 0.000 1.028 97 T HN 0.028 nan 8.240 nan 0.000 0.511 98 F N -0.165 119.804 119.950 0.031 0.000 2.461 98 F HA 0.704 5.232 4.527 0.001 0.000 0.337 98 F C 1.280 177.124 175.800 0.073 0.000 1.079 98 F CA -0.570 57.454 58.000 0.040 0.000 1.032 98 F CB 0.900 39.900 39.000 -0.001 0.000 1.327 98 F HN 0.936 nan 8.300 nan 0.000 0.491 99 G N -0.793 108.224 108.800 0.362 0.000 2.491 99 G HA2 0.424 4.385 3.960 0.001 0.000 0.327 99 G HA3 0.424 4.385 3.960 0.001 0.000 0.327 99 G C 0.812 175.913 174.900 0.336 0.000 1.189 99 G CA -0.349 44.907 45.100 0.260 0.000 0.956 99 G HN 0.870 nan 8.290 nan 0.000 0.491 100 G N -1.102 107.835 108.800 0.228 0.000 2.462 100 G HA2 0.401 4.362 3.960 0.001 0.000 0.220 100 G HA3 0.401 4.362 3.960 0.001 0.000 0.220 100 G C 1.086 176.098 174.900 0.186 0.000 1.121 100 G CA 1.139 46.365 45.100 0.209 0.000 0.758 100 G HN 2.073 nan 8.290 nan 0.000 0.559 101 G N -2.477 106.373 108.800 0.082 0.000 2.662 101 G HA2 0.200 4.161 3.960 0.001 0.000 0.686 101 G HA3 0.200 4.161 3.960 0.001 0.000 0.686 101 G C -0.595 174.258 174.900 -0.079 0.000 1.271 101 G CA -0.315 44.611 45.100 -0.289 0.000 0.816 101 G HN 0.728 nan 8.290 nan 0.000 0.608 102 T N 0.955 115.475 114.554 -0.056 0.000 2.906 102 T HA 0.478 4.829 4.350 0.001 0.000 0.302 102 T C 0.093 174.856 174.700 0.106 0.000 1.002 102 T CA -0.578 61.567 62.100 0.074 0.000 0.988 102 T CB 1.469 70.425 68.868 0.146 0.000 0.972 102 T HN 0.715 nan 8.240 nan 0.000 0.447 103 K N 3.831 124.279 120.400 0.080 0.000 2.273 103 K HA 0.392 4.713 4.320 0.001 0.000 0.287 103 K C -0.470 176.217 176.600 0.146 0.000 1.089 103 K CA -0.722 55.626 56.287 0.102 0.000 0.909 103 K CB 0.232 32.777 32.500 0.074 0.000 1.123 103 K HN 0.325 nan 8.250 nan 0.000 0.473 104 L N 4.216 125.568 121.223 0.215 0.000 2.290 104 L HA 0.265 4.606 4.340 0.001 0.000 0.284 104 L C -0.580 176.394 176.870 0.174 0.000 1.078 104 L CA 0.296 55.256 54.840 0.200 0.000 0.815 104 L CB 1.145 43.370 42.059 0.276 0.000 1.162 104 L HN 0.690 nan 8.230 nan 0.000 0.435 105 E N 5.485 125.779 120.200 0.155 0.000 2.158 105 E HA 0.319 4.670 4.350 0.001 0.000 0.271 105 E C -1.148 175.542 176.600 0.151 0.000 0.911 105 E CA -0.862 55.649 56.400 0.184 0.000 0.767 105 E CB 1.039 30.880 29.700 0.234 0.000 1.120 105 E HN 0.524 nan 8.360 nan 0.000 0.405 106 I N 4.720 125.359 120.570 0.115 0.000 2.322 106 I HA 0.152 4.323 4.170 0.001 0.000 0.292 106 I C 0.474 176.598 176.117 0.012 0.000 1.060 106 I CA -0.256 61.071 61.300 0.045 0.000 1.309 106 I CB 0.271 38.268 38.000 -0.005 0.000 1.415 106 I HN 0.467 nan 8.210 nan 0.000 0.492 107 K N 7.485 127.900 120.400 0.025 0.000 2.355 107 K HA 0.412 4.732 4.320 0.001 0.000 0.270 107 K C 0.227 176.696 176.600 -0.219 0.000 1.003 107 K CA -0.241 56.038 56.287 -0.013 0.000 0.957 107 K CB 0.870 33.415 32.500 0.076 0.000 0.939 107 K HN 0.675 nan 8.250 nan 0.000 0.482 108 R N -0.478 119.745 120.500 -0.462 0.000 2.762 108 R HA 0.583 4.924 4.340 0.001 0.000 0.271 108 R C -1.537 174.622 176.300 -0.235 0.000 1.038 108 R CA -1.129 54.747 56.100 -0.372 0.000 0.906 108 R CB 0.701 30.732 30.300 -0.449 0.000 1.259 108 R HN 0.499 nan 8.270 nan 0.000 0.457 109 A N 1.155 123.917 122.820 -0.098 0.000 2.477 109 A HA 0.218 4.539 4.320 0.001 0.000 0.246 109 A C -0.631 177.034 177.584 0.135 0.000 1.078 109 A CA -0.185 51.871 52.037 0.032 0.000 0.770 109 A CB -0.204 18.812 19.000 0.028 0.000 1.011 109 A HN 0.610 nan 8.150 nan 0.000 0.494 110 D N 0.991 121.538 120.400 0.245 0.000 2.583 110 D HA 0.353 4.994 4.640 0.001 0.000 0.232 110 D C 0.235 176.705 176.300 0.282 0.000 1.128 110 D CA 1.651 55.864 54.000 0.355 0.000 0.859 110 D CB 0.580 41.544 40.800 0.273 0.000 1.169 110 D HN 0.729 nan 8.370 nan 0.000 0.481 111 A N 1.495 124.522 122.820 0.345 0.000 2.356 111 A HA 0.702 5.023 4.320 0.001 0.000 0.310 111 A C -0.285 177.398 177.584 0.165 0.000 1.075 111 A CA -0.716 51.455 52.037 0.223 0.000 0.746 111 A CB 1.478 20.589 19.000 0.184 0.000 1.221 111 A HN 0.557 nan 8.150 nan 0.000 0.443 112 A N 3.804 126.685 122.820 0.100 0.000 2.388 112 A HA 0.701 5.022 4.320 0.001 0.000 0.257 112 A C -2.287 175.299 177.584 0.002 0.000 1.095 112 A CA -1.311 50.728 52.037 0.005 0.000 0.791 112 A CB -0.271 18.756 19.000 0.045 0.000 1.029 112 A HN 0.604 nan 8.150 nan 0.000 0.489 113 P HA 0.196 nan 4.420 nan 0.000 0.279 113 P C -0.502 176.816 177.300 0.030 0.000 1.239 113 P CA -0.002 63.121 63.100 0.039 0.000 0.789 113 P CB 0.716 32.332 31.700 -0.139 0.000 0.933 114 T N 2.388 116.988 114.554 0.077 0.000 2.723 114 T HA 0.217 4.568 4.350 0.001 0.000 0.297 114 T C 0.329 175.068 174.700 0.065 0.000 0.925 114 T CA -0.217 61.918 62.100 0.059 0.000 1.030 114 T CB -0.075 68.835 68.868 0.070 0.000 0.905 114 T HN 0.095 nan 8.240 nan 0.000 0.502 115 V N 4.282 124.208 119.914 0.020 0.000 2.406 115 V HA 0.361 4.482 4.120 0.001 0.000 0.272 115 V C 0.291 176.374 176.094 -0.018 0.000 1.043 115 V CA -0.475 61.826 62.300 0.002 0.000 0.915 115 V CB 1.163 32.952 31.823 -0.056 0.000 0.988 115 V HN 0.899 nan 8.190 nan 0.000 0.466 116 S N 5.933 121.630 115.700 -0.004 0.000 2.552 116 S HA 0.613 5.084 4.470 0.001 0.000 0.314 116 S C -0.464 173.911 174.600 -0.375 0.000 1.099 116 S CA -0.370 57.718 58.200 -0.185 0.000 1.070 116 S CB 1.591 64.757 63.200 -0.058 0.000 0.998 116 S HN 0.685 nan 8.310 nan 0.000 0.474 117 I N 3.381 123.675 120.570 -0.461 0.000 2.392 117 I HA 0.600 4.770 4.170 0.001 0.000 0.295 117 I C -1.749 174.012 176.117 -0.592 0.000 0.985 117 I CA -1.035 60.090 61.300 -0.293 0.000 1.221 117 I CB 0.624 38.650 38.000 0.043 0.000 1.366 117 I HN 0.521 nan 8.210 nan 0.000 0.467 118 F N 7.494 127.409 119.950 -0.058 0.000 2.507 118 F HA 0.516 5.043 4.527 0.001 0.000 0.328 118 F C -2.251 173.417 175.800 -0.220 0.000 1.136 118 F CA -2.218 55.669 58.000 -0.188 0.000 0.930 118 F CB 1.274 40.129 39.000 -0.242 0.000 1.166 118 F HN 0.298 nan 8.300 nan 0.000 0.436 119 P HA 0.166 nan 4.420 nan 0.000 0.272 119 P C -2.551 174.622 177.300 -0.211 0.000 1.230 119 P CA -1.127 61.693 63.100 -0.467 0.000 0.788 119 P CB 0.015 31.227 31.700 -0.813 0.000 0.949 120 P HA 0.033 nan 4.420 nan 0.000 0.268 120 P C -0.145 177.038 177.300 -0.196 0.000 1.204 120 P CA 0.142 63.069 63.100 -0.287 0.000 0.768 120 P CB 0.085 31.460 31.700 -0.542 0.000 0.842 121 S N 0.993 116.603 115.700 -0.150 0.000 2.576 121 S HA 0.063 4.534 4.470 0.001 0.000 0.276 121 S C 1.346 175.891 174.600 -0.093 0.000 1.339 121 S CA 0.071 58.208 58.200 -0.105 0.000 1.039 121 S CB 0.325 63.470 63.200 -0.091 0.000 0.902 121 S HN 0.478 nan 8.310 nan 0.000 0.516 122 S N 0.917 116.580 115.700 -0.062 0.000 2.500 122 S HA -0.109 4.362 4.470 0.001 0.000 0.239 122 S C 1.113 175.688 174.600 -0.041 0.000 0.989 122 S CA 0.873 59.048 58.200 -0.042 0.000 0.951 122 S CB -0.549 62.637 63.200 -0.023 0.000 0.759 122 S HN 0.802 nan 8.310 nan 0.000 0.523 123 E N 1.535 121.705 120.200 -0.049 0.000 2.076 123 E HA -0.052 4.299 4.350 0.001 0.000 0.190 123 E C 2.197 178.767 176.600 -0.050 0.000 0.979 123 E CA 1.039 57.413 56.400 -0.043 0.000 0.807 123 E CB -0.315 29.360 29.700 -0.042 0.000 0.761 123 E HN 0.710 nan 8.360 nan 0.000 0.454 124 Q N 0.324 120.082 119.800 -0.070 0.000 2.167 124 Q HA -0.095 4.246 4.340 0.001 0.000 0.202 124 Q C 1.940 177.893 176.000 -0.077 0.000 0.970 124 Q CA 0.818 56.573 55.803 -0.079 0.000 0.855 124 Q CB 0.029 28.702 28.738 -0.108 0.000 0.911 124 Q HN 0.296 nan 8.270 nan 0.000 0.438 125 L N 0.383 121.557 121.223 -0.081 0.000 2.191 125 L HA -0.112 4.229 4.340 0.001 0.000 0.212 125 L C 2.279 179.132 176.870 -0.028 0.000 1.103 125 L CA 1.497 56.300 54.840 -0.061 0.000 0.769 125 L CB -0.488 41.543 42.059 -0.046 0.000 0.908 125 L HN 0.365 nan 8.230 nan 0.000 0.438 126 T N -5.467 109.071 114.554 -0.027 0.000 3.169 126 T HA 0.081 4.432 4.350 0.001 0.000 0.250 126 T C 1.661 176.351 174.700 -0.017 0.000 1.111 126 T CA 0.415 62.506 62.100 -0.015 0.000 1.010 126 T CB 0.253 69.113 68.868 -0.014 0.000 0.984 126 T HN 0.102 nan 8.240 nan 0.000 0.537 127 S N 1.022 116.707 115.700 -0.024 0.000 2.371 127 S HA 0.325 4.796 4.470 0.001 0.000 0.221 127 S C 1.277 175.867 174.600 -0.016 0.000 1.036 127 S CA 0.394 58.580 58.200 -0.023 0.000 0.965 127 S CB -0.157 63.024 63.200 -0.032 0.000 0.845 127 S HN 0.782 nan 8.310 nan 0.000 0.475 128 G N 0.631 109.423 108.800 -0.015 0.000 2.675 128 G HA2 0.602 4.563 3.960 0.001 0.000 0.297 128 G HA3 0.602 4.563 3.960 0.001 0.000 0.297 128 G C -0.347 174.536 174.900 -0.028 0.000 1.399 128 G CA -0.383 44.705 45.100 -0.021 0.000 0.981 128 G HN 0.407 nan 8.290 nan 0.000 0.519 129 G N -0.022 108.747 108.800 -0.051 0.000 2.735 129 G HA2 0.865 4.826 3.960 0.001 0.000 0.301 129 G HA3 0.865 4.826 3.960 0.001 0.000 0.301 129 G C -0.773 174.052 174.900 -0.125 0.000 1.279 129 G CA -0.400 44.660 45.100 -0.067 0.000 1.019 129 G HN 1.437 nan 8.290 nan 0.000 0.497 130 A N -0.053 122.671 122.820 -0.160 0.000 2.530 130 A HA 0.660 4.981 4.320 0.001 0.000 0.279 130 A C -0.514 176.904 177.584 -0.277 0.000 1.109 130 A CA -0.403 51.450 52.037 -0.306 0.000 0.763 130 A CB 1.122 19.862 19.000 -0.433 0.000 1.257 130 A HN 0.695 nan 8.150 nan 0.000 0.424 131 S N 1.416 116.960 115.700 -0.260 0.000 2.498 131 S HA 0.441 4.912 4.470 0.001 0.000 0.324 131 S C -0.123 174.347 174.600 -0.218 0.000 1.071 131 S CA -0.432 57.640 58.200 -0.214 0.000 1.113 131 S CB 1.186 64.300 63.200 -0.143 0.000 0.976 131 S HN 0.607 nan 8.310 nan 0.000 0.462 132 V N 4.830 124.595 119.914 -0.249 0.000 2.389 132 V HA 0.273 4.394 4.120 0.001 0.000 0.264 132 V C 0.143 176.217 176.094 -0.033 0.000 1.049 132 V CA -0.423 61.799 62.300 -0.131 0.000 0.932 132 V CB 0.779 32.503 31.823 -0.165 0.000 1.011 132 V HN 0.619 nan 8.190 nan 0.000 0.475 133 V N 4.476 124.453 119.914 0.105 0.000 2.532 133 V HA 0.459 4.580 4.120 0.001 0.000 0.295 133 V C -0.042 176.204 176.094 0.252 0.000 1.041 133 V CA -0.454 61.927 62.300 0.135 0.000 0.926 133 V CB 1.803 33.579 31.823 -0.079 0.000 0.992 133 V HN 0.966 nan 8.190 nan 0.000 0.457 134 c N 5.962 124.714 118.600 0.254 0.000 2.446 134 c HA 0.686 5.257 4.570 0.001 0.000 0.329 134 c C -0.939 173.255 174.090 0.175 0.000 1.166 134 c CA -0.696 55.715 56.329 0.137 0.000 1.341 134 c CB 0.089 42.620 42.510 0.035 0.000 1.970 134 c HN 0.653 nan 8.230 nan 0.000 0.452 135 F N 5.839 125.907 119.950 0.197 0.000 2.404 135 F HA 0.586 5.113 4.527 0.001 0.000 0.339 135 F C 0.318 176.156 175.800 0.063 0.000 1.105 135 F CA -1.139 56.947 58.000 0.143 0.000 1.087 135 F CB 1.138 40.271 39.000 0.222 0.000 1.143 135 F HN 0.352 nan 8.300 nan 0.000 0.491 136 L N 4.404 125.778 121.223 0.252 0.000 2.356 136 L HA 0.402 4.743 4.340 0.001 0.000 0.264 136 L C -0.541 176.511 176.870 0.302 0.000 1.029 136 L CA -0.316 54.621 54.840 0.161 0.000 0.897 136 L CB 0.382 42.432 42.059 -0.014 0.000 1.256 136 L HN 0.586 nan 8.230 nan 0.000 0.444 137 N N 1.931 120.775 118.700 0.239 0.000 2.492 137 N HA 0.281 5.022 4.740 0.001 0.000 0.289 137 N C -0.509 175.115 175.510 0.191 0.000 1.133 137 N CA -0.883 52.271 53.050 0.174 0.000 0.961 137 N CB 0.687 39.227 38.487 0.089 0.000 1.186 137 N HN 0.428 nan 8.380 nan 0.000 0.493 138 N N 0.585 119.322 118.700 0.062 0.000 2.586 138 N HA -0.210 4.531 4.740 0.001 0.000 0.282 138 N C -1.656 173.925 175.510 0.118 0.000 1.171 138 N CA 0.782 53.844 53.050 0.020 0.000 0.733 138 N CB -1.246 37.257 38.487 0.027 0.000 0.910 138 N HN 0.424 nan 8.380 nan 0.000 0.548 139 F N -1.392 118.610 119.950 0.087 0.000 2.629 139 F HA 0.844 5.372 4.527 0.001 0.000 0.316 139 F C -0.801 175.167 175.800 0.280 0.000 1.081 139 F CA -1.497 56.526 58.000 0.039 0.000 0.954 139 F CB 1.501 40.363 39.000 -0.230 0.000 1.337 139 F HN 0.057 nan 8.300 nan 0.000 0.474 140 Y N 2.230 122.759 120.300 0.383 0.000 2.482 140 Y HA 0.569 5.120 4.550 0.001 0.000 0.334 140 Y C -2.967 173.255 175.900 0.537 0.000 1.091 140 Y CA -2.085 56.271 58.100 0.427 0.000 1.027 140 Y CB 2.649 41.269 38.460 0.266 0.000 1.306 140 Y HN 0.534 nan 8.280 nan 0.000 0.446 141 P HA 0.154 nan 4.420 nan 0.000 0.289 141 P C -0.335 176.951 177.300 -0.024 0.000 1.299 141 P CA -0.169 62.516 63.100 -0.692 0.000 0.766 141 P CB 1.006 32.312 31.700 -0.656 0.000 1.226 142 K N -0.933 119.218 120.400 -0.416 0.000 2.280 142 K HA -0.048 4.273 4.320 0.001 0.000 0.202 142 K C -0.090 176.648 176.600 0.231 0.000 1.047 142 K CA 0.959 57.073 56.287 -0.289 0.000 0.942 142 K CB -0.669 31.220 32.500 -1.019 0.000 0.739 142 K HN 0.243 nan 8.250 nan 0.000 0.457 143 D N 1.820 122.246 120.400 0.042 0.000 2.382 143 D HA 0.166 4.807 4.640 0.001 0.000 0.259 143 D C -0.275 176.121 176.300 0.159 0.000 1.224 143 D CA 0.553 54.578 54.000 0.041 0.000 0.894 143 D CB 0.862 41.612 40.800 -0.082 0.000 1.127 143 D HN 0.285 nan 8.370 nan 0.000 0.487 144 I N 1.729 122.433 120.570 0.222 0.000 2.908 144 I HA 0.195 4.366 4.170 0.001 0.000 0.300 144 I C -1.615 174.597 176.117 0.158 0.000 1.385 144 I CA -0.766 60.621 61.300 0.146 0.000 1.004 144 I CB 2.077 40.034 38.000 -0.071 0.000 1.309 144 I HN 0.073 nan 8.210 nan 0.000 0.449 145 N N 4.398 123.130 118.700 0.054 0.000 2.362 145 N HA 0.742 5.482 4.740 0.001 0.000 0.299 145 N C -1.511 173.988 175.510 -0.019 0.000 1.170 145 N CA -0.425 52.657 53.050 0.053 0.000 0.825 145 N CB 2.568 41.071 38.487 0.026 0.000 1.299 145 N HN 0.261 nan 8.380 nan 0.000 0.502 146 V N 0.459 120.363 119.914 -0.017 0.000 2.686 146 V HA 0.429 4.550 4.120 0.001 0.000 0.306 146 V C -0.376 175.655 176.094 -0.106 0.000 1.065 146 V CA -0.846 61.384 62.300 -0.118 0.000 0.894 146 V CB 2.266 33.999 31.823 -0.150 0.000 1.004 146 V HN 0.563 nan 8.190 nan 0.000 0.424 147 K N 3.253 123.542 120.400 -0.186 0.000 2.376 147 K HA 0.498 4.819 4.320 0.001 0.000 0.257 147 K C -1.782 174.702 176.600 -0.194 0.000 0.939 147 K CA -0.547 55.677 56.287 -0.105 0.000 0.809 147 K CB 1.556 34.024 32.500 -0.054 0.000 1.121 147 K HN 0.641 nan 8.250 nan 0.000 0.425 148 W N 3.606 124.910 121.300 0.007 0.000 2.390 148 W HA 0.367 5.028 4.660 0.001 0.000 0.312 148 W C -0.135 176.375 176.519 -0.015 0.000 1.123 148 W CA -0.570 56.780 57.345 0.009 0.000 1.202 148 W CB 1.374 30.851 29.460 0.028 0.000 1.251 148 W HN 0.234 nan 8.180 nan 0.000 0.511 149 K N 4.691 125.227 120.400 0.227 0.000 2.535 149 K HA 0.429 4.750 4.320 0.001 0.000 0.253 149 K C -0.887 175.716 176.600 0.005 0.000 0.953 149 K CA -0.664 55.668 56.287 0.074 0.000 0.863 149 K CB 1.512 34.013 32.500 0.002 0.000 1.111 149 K HN 0.367 nan 8.250 nan 0.000 0.431 150 I N 3.634 124.148 120.570 -0.093 0.000 2.306 150 I HA 0.062 4.233 4.170 0.001 0.000 0.288 150 I C -0.399 175.529 176.117 -0.316 0.000 1.036 150 I CA -0.173 60.930 61.300 -0.328 0.000 1.221 150 I CB 0.856 38.599 38.000 -0.428 0.000 1.385 150 I HN 0.685 nan 8.210 nan 0.000 0.472 151 D N 5.369 125.584 120.400 -0.309 0.000 2.870 151 D HA -0.183 4.458 4.640 0.001 0.000 0.228 151 D C 1.089 177.320 176.300 -0.116 0.000 1.147 151 D CA 1.589 55.478 54.000 -0.185 0.000 0.757 151 D CB -1.090 39.640 40.800 -0.116 0.000 1.091 151 D HN 1.085 nan 8.370 nan 0.000 0.429 152 G N -1.288 107.448 108.800 -0.107 0.000 2.241 152 G HA2 -0.271 3.689 3.960 0.001 0.000 0.244 152 G HA3 -0.271 3.689 3.960 0.001 0.000 0.244 152 G C 0.303 175.171 174.900 -0.053 0.000 0.998 152 G CA 0.716 45.775 45.100 -0.068 0.000 0.621 152 G HN 1.307 nan 8.290 nan 0.000 0.519 153 S N 0.236 115.897 115.700 -0.064 0.000 2.480 153 S HA 0.634 5.104 4.470 0.001 0.000 0.286 153 S C -0.051 174.531 174.600 -0.030 0.000 1.180 153 S CA 0.037 58.210 58.200 -0.045 0.000 1.075 153 S CB 2.397 65.567 63.200 -0.051 0.000 0.996 153 S HN 0.600 nan 8.310 nan 0.000 0.487 154 E N 1.996 122.194 120.200 -0.003 0.000 2.413 154 E HA 0.124 4.475 4.350 0.001 0.000 0.263 154 E C -0.179 176.443 176.600 0.036 0.000 1.015 154 E CA -0.174 56.244 56.400 0.031 0.000 0.916 154 E CB 0.563 30.282 29.700 0.032 0.000 0.947 154 E HN 0.675 nan 8.360 nan 0.000 0.440 155 R N 2.723 123.272 120.500 0.081 0.000 2.750 155 R HA 0.180 4.520 4.340 0.001 0.000 0.281 155 R C 0.071 176.432 176.300 0.102 0.000 0.972 155 R CA -0.257 55.881 56.100 0.063 0.000 0.912 155 R CB 1.144 31.462 30.300 0.030 0.000 1.187 155 R HN 0.671 nan 8.270 nan 0.000 0.464 156 Q N 0.377 120.217 119.800 0.067 0.000 2.210 156 Q HA 0.213 4.553 4.340 0.001 0.000 0.252 156 Q C -0.331 175.700 176.000 0.052 0.000 0.811 156 Q CA -0.308 55.543 55.803 0.080 0.000 0.953 156 Q CB 0.790 29.569 28.738 0.068 0.000 1.136 156 Q HN 0.426 nan 8.270 nan 0.000 0.491 157 N N 0.759 119.474 118.700 0.025 0.000 2.518 157 N HA 0.146 4.887 4.740 0.001 0.000 0.266 157 N C 0.625 176.125 175.510 -0.018 0.000 1.196 157 N CA 1.281 54.336 53.050 0.009 0.000 0.947 157 N CB 1.072 39.562 38.487 0.006 0.000 1.098 157 N HN 0.400 nan 8.380 nan 0.000 0.450 158 G N 0.409 109.201 108.800 -0.013 0.000 2.225 158 G HA2 -0.228 3.733 3.960 0.001 0.000 0.267 158 G HA3 -0.228 3.733 3.960 0.001 0.000 0.267 158 G C -0.277 174.584 174.900 -0.064 0.000 1.024 158 G CA 0.261 45.339 45.100 -0.038 0.000 0.784 158 G HN 0.430 nan 8.290 nan 0.000 0.507 159 V N 0.496 120.400 119.914 -0.017 0.000 2.394 159 V HA 0.686 4.807 4.120 0.001 0.000 0.282 159 V C 0.089 176.230 176.094 0.078 0.000 1.031 159 V CA -0.753 61.556 62.300 0.016 0.000 0.881 159 V CB 1.606 33.502 31.823 0.121 0.000 0.982 159 V HN 0.235 nan 8.190 nan 0.000 0.451 160 L N 5.758 127.033 121.223 0.086 0.000 2.349 160 L HA 0.585 4.926 4.340 0.001 0.000 0.278 160 L C -0.211 176.734 176.870 0.124 0.000 0.996 160 L CA -0.201 54.701 54.840 0.104 0.000 0.825 160 L CB 1.791 43.893 42.059 0.071 0.000 1.243 160 L HN 0.551 nan 8.230 nan 0.000 0.412 161 N N 1.413 120.195 118.700 0.136 0.000 2.370 161 N HA 0.668 5.409 4.740 0.001 0.000 0.303 161 N C -0.932 174.613 175.510 0.058 0.000 1.103 161 N CA -0.524 52.543 53.050 0.027 0.000 0.848 161 N CB 2.264 40.734 38.487 -0.028 0.000 1.235 161 N HN 0.398 nan 8.380 nan 0.000 0.496 162 S N 0.826 116.453 115.700 -0.121 0.000 2.614 162 S HA 0.470 4.941 4.470 0.001 0.000 0.275 162 S C -1.653 172.934 174.600 -0.021 0.000 1.161 162 S CA -0.760 57.489 58.200 0.082 0.000 0.969 162 S CB 0.535 63.793 63.200 0.097 0.000 1.059 162 S HN 0.409 nan 8.310 nan 0.000 0.482 163 W N 3.811 125.184 121.300 0.122 0.000 2.469 163 W HA 0.336 4.997 4.660 0.002 0.000 0.320 163 W C 0.841 177.426 176.519 0.109 0.000 1.086 163 W CA -0.710 56.717 57.345 0.137 0.000 1.211 163 W CB 1.813 31.353 29.460 0.133 0.000 1.298 163 W HN 0.775 nan 8.180 nan 0.000 0.525 164 T N -0.881 113.836 114.554 0.272 0.000 2.816 164 T HA 0.172 4.523 4.350 0.001 0.000 0.282 164 T C 0.155 174.993 174.700 0.230 0.000 0.993 164 T CA -0.678 61.525 62.100 0.172 0.000 0.994 164 T CB 1.492 70.394 68.868 0.057 0.000 1.025 164 T HN 0.201 nan 8.240 nan 0.000 0.529 165 D N 0.411 120.889 120.400 0.131 0.000 2.377 165 D HA 0.108 4.749 4.640 0.001 0.000 0.245 165 D C 0.285 176.553 176.300 -0.053 0.000 1.196 165 D CA -0.226 53.843 54.000 0.114 0.000 0.962 165 D CB 0.505 41.343 40.800 0.063 0.000 1.127 165 D HN 0.668 nan 8.370 nan 0.000 0.471 166 Q N 0.933 120.616 119.800 -0.196 0.000 2.289 166 Q HA -0.008 4.333 4.340 0.001 0.000 0.273 166 Q C -0.680 175.140 176.000 -0.300 0.000 1.029 166 Q CA -0.153 55.292 55.803 -0.596 0.000 0.896 166 Q CB 0.471 28.892 28.738 -0.528 0.000 1.182 166 Q HN 0.275 nan 8.270 nan 0.000 0.385 167 D N 1.602 121.819 120.400 -0.306 0.000 2.488 167 D HA -0.051 4.590 4.640 0.001 0.000 0.238 167 D C 0.214 176.438 176.300 -0.127 0.000 1.138 167 D CA 0.440 54.337 54.000 -0.172 0.000 0.873 167 D CB 0.822 41.529 40.800 -0.154 0.000 1.183 167 D HN 0.498 nan 8.370 nan 0.000 0.458 168 S N 2.394 118.048 115.700 -0.078 0.000 2.561 168 S HA -0.023 4.448 4.470 0.001 0.000 0.225 168 S C 1.277 175.852 174.600 -0.042 0.000 0.977 168 S CA 0.452 58.623 58.200 -0.047 0.000 0.926 168 S CB 0.127 63.313 63.200 -0.024 0.000 0.769 168 S HN 0.461 nan 8.310 nan 0.000 0.533 169 K N 0.787 121.154 120.400 -0.055 0.000 2.325 169 K HA 0.044 4.365 4.320 0.001 0.000 0.203 169 K C 0.763 177.328 176.600 -0.058 0.000 1.128 169 K CA 1.075 57.334 56.287 -0.046 0.000 0.931 169 K CB 0.117 32.594 32.500 -0.038 0.000 1.125 169 K HN 0.280 nan 8.250 nan 0.000 0.487 170 D N -0.727 119.629 120.400 -0.073 0.000 2.398 170 D HA 0.074 4.715 4.640 0.001 0.000 0.210 170 D C -0.172 176.059 176.300 -0.116 0.000 1.094 170 D CA -0.039 53.913 54.000 -0.079 0.000 0.839 170 D CB 0.656 41.419 40.800 -0.061 0.000 0.963 170 D HN -0.131 nan 8.370 nan 0.000 0.506 171 S N -0.680 114.937 115.700 -0.139 0.000 3.587 171 S HA -0.181 4.290 4.470 0.001 0.000 0.337 171 S C 0.518 174.986 174.600 -0.219 0.000 1.119 171 S CA 1.045 59.132 58.200 -0.188 0.000 0.976 171 S CB -2.543 60.543 63.200 -0.190 0.000 0.922 171 S HN 0.846 nan 8.310 nan 0.000 0.503 172 T N -1.521 112.908 114.554 -0.208 0.000 2.936 172 T HA 0.774 5.125 4.350 0.001 0.000 0.282 172 T C -0.384 174.090 174.700 -0.377 0.000 1.003 172 T CA -0.649 61.362 62.100 -0.148 0.000 1.005 172 T CB 1.144 69.966 68.868 -0.077 0.000 1.097 172 T HN 0.159 nan 8.240 nan 0.000 0.532 173 Y N -0.645 119.482 120.300 -0.288 0.000 2.549 173 Y HA 0.674 5.225 4.550 0.002 0.000 0.339 173 Y C 0.417 175.882 175.900 -0.725 0.000 1.053 173 Y CA -0.809 57.022 58.100 -0.448 0.000 1.105 173 Y CB 2.667 40.843 38.460 -0.474 0.000 1.258 173 Y HN 0.795 nan 8.280 nan 0.000 0.478 174 S N 2.700 118.277 115.700 -0.204 0.000 2.569 174 S HA 0.670 5.141 4.470 0.001 0.000 0.280 174 S C -1.364 173.278 174.600 0.070 0.000 1.111 174 S CA -0.882 57.288 58.200 -0.049 0.000 0.887 174 S CB 1.966 65.137 63.200 -0.047 0.000 1.095 174 S HN 0.621 nan 8.310 nan 0.000 0.476 175 M N 2.668 122.351 119.600 0.137 0.000 2.501 175 M HA 0.529 5.010 4.480 0.001 0.000 0.293 175 M C -1.567 174.704 176.300 -0.048 0.000 1.192 175 M CA -0.482 54.719 55.300 -0.165 0.000 0.886 175 M CB 2.129 34.401 32.600 -0.546 0.000 1.710 175 M HN 0.790 nan 8.290 nan 0.000 0.457 176 S N 1.926 117.591 115.700 -0.057 0.000 2.502 176 S HA 0.618 5.088 4.470 0.001 0.000 0.304 176 S C -0.904 173.760 174.600 0.106 0.000 1.097 176 S CA -0.644 57.669 58.200 0.188 0.000 1.045 176 S CB 1.800 65.189 63.200 0.316 0.000 1.019 176 S HN 0.641 nan 8.310 nan 0.000 0.481 177 S N 2.243 118.062 115.700 0.198 0.000 2.456 177 S HA 0.642 5.113 4.470 0.001 0.000 0.316 177 S C -0.757 174.090 174.600 0.412 0.000 1.089 177 S CA -0.389 57.981 58.200 0.283 0.000 1.101 177 S CB 0.703 64.087 63.200 0.307 0.000 0.995 177 S HN 0.795 nan 8.310 nan 0.000 0.468 178 T N 5.568 120.268 114.554 0.244 0.000 2.791 178 T HA 0.397 4.748 4.350 0.001 0.000 0.288 178 T C -0.898 173.722 174.700 -0.134 0.000 0.999 178 T CA -0.398 61.745 62.100 0.073 0.000 0.952 178 T CB 0.942 69.834 68.868 0.039 0.000 0.938 178 T HN 0.511 nan 8.240 nan 0.000 0.444 179 L N 4.605 125.555 121.223 -0.455 0.000 2.264 179 L HA 0.454 4.795 4.340 0.001 0.000 0.287 179 L C -0.031 176.622 176.870 -0.362 0.000 1.039 179 L CA 0.061 54.514 54.840 -0.644 0.000 0.829 179 L CB 0.463 41.715 42.059 -1.345 0.000 1.211 179 L HN 0.531 nan 8.230 nan 0.000 0.427 180 T N 6.731 121.154 114.554 -0.218 0.000 2.728 180 T HA 0.579 4.930 4.350 0.001 0.000 0.296 180 T C 0.006 174.642 174.700 -0.107 0.000 0.940 180 T CA -0.118 61.896 62.100 -0.143 0.000 1.013 180 T CB 0.251 69.066 68.868 -0.088 0.000 0.912 180 T HN 0.439 nan 8.240 nan 0.000 0.484 181 L N 2.169 123.336 121.223 -0.093 0.000 2.257 181 L HA 0.663 5.003 4.340 0.001 0.000 0.257 181 L C 0.814 177.676 176.870 -0.013 0.000 1.033 181 L CA -1.381 53.444 54.840 -0.024 0.000 0.835 181 L CB 1.943 44.027 42.059 0.042 0.000 1.398 181 L HN 0.555 nan 8.230 nan 0.000 0.429 182 T N -3.373 111.199 114.554 0.031 0.000 2.899 182 T HA 0.201 4.552 4.350 0.001 0.000 0.284 182 T C 0.728 175.471 174.700 0.071 0.000 1.004 182 T CA -0.660 61.459 62.100 0.031 0.000 1.043 182 T CB 1.902 70.792 68.868 0.037 0.000 1.013 182 T HN 0.713 nan 8.240 nan 0.000 0.518 183 K N 0.626 121.056 120.400 0.051 0.000 2.032 183 K HA -0.204 4.117 4.320 0.001 0.000 0.209 183 K C 1.400 178.089 176.600 0.148 0.000 1.048 183 K CA 2.063 58.406 56.287 0.093 0.000 0.927 183 K CB -0.373 32.157 32.500 0.051 0.000 0.712 183 K HN 0.638 nan 8.250 nan 0.000 0.441 184 D N 0.484 120.942 120.400 0.096 0.000 2.123 184 D HA -0.200 4.441 4.640 0.001 0.000 0.196 184 D C 1.817 178.178 176.300 0.101 0.000 0.992 184 D CA 1.276 55.325 54.000 0.082 0.000 0.833 184 D CB -0.155 40.675 40.800 0.050 0.000 0.954 184 D HN 0.472 nan 8.370 nan 0.000 0.455 185 E N -0.681 119.596 120.200 0.129 0.000 2.072 185 E HA -0.205 4.146 4.350 0.001 0.000 0.191 185 E C 2.062 178.827 176.600 0.275 0.000 0.985 185 E CA 0.478 56.981 56.400 0.172 0.000 0.801 185 E CB -0.157 29.639 29.700 0.160 0.000 0.750 185 E HN 0.334 nan 8.360 nan 0.000 0.452 186 Y N 1.448 121.838 120.300 0.151 0.000 2.274 186 Y HA -0.103 4.447 4.550 0.001 0.000 0.290 186 Y C 1.211 177.253 175.900 0.236 0.000 1.145 186 Y CA 1.610 59.831 58.100 0.203 0.000 1.203 186 Y CB 0.216 38.698 38.460 0.037 0.000 0.984 186 Y HN 0.028 nan 8.280 nan 0.000 0.533 187 E N -0.219 120.056 120.200 0.125 0.000 2.403 187 E HA 0.059 4.410 4.350 0.001 0.000 0.188 187 E C 1.452 178.026 176.600 -0.044 0.000 1.056 187 E CA -0.128 56.280 56.400 0.014 0.000 0.892 187 E CB 0.180 29.936 29.700 0.093 0.000 1.049 187 E HN 0.499 nan 8.360 nan 0.000 0.465 188 R N -0.168 120.284 120.500 -0.081 0.000 2.282 188 R HA 0.143 4.484 4.340 0.001 0.000 0.195 188 R C 0.576 176.586 176.300 -0.483 0.000 0.909 188 R CA 0.321 56.261 56.100 -0.267 0.000 1.039 188 R CB 0.573 30.677 30.300 -0.328 0.000 1.015 188 R HN 0.172 nan 8.270 nan 0.000 0.513 189 H N -1.256 117.752 119.070 -0.103 0.000 2.797 189 H HA 0.228 4.784 4.556 0.001 0.000 0.362 189 H C 0.129 175.306 175.328 -0.252 0.000 1.183 189 H CA -0.675 55.248 56.048 -0.208 0.000 1.197 189 H CB 2.089 31.659 29.762 -0.321 0.000 1.835 189 H HN -0.148 nan 8.280 nan 0.000 0.567 190 N N -0.348 118.240 118.700 -0.188 0.000 2.742 190 N HA -0.068 4.673 4.740 0.001 0.000 0.233 190 N C 0.092 175.444 175.510 -0.263 0.000 1.033 190 N CA 0.267 53.224 53.050 -0.155 0.000 0.993 190 N CB 0.497 38.929 38.487 -0.091 0.000 1.544 190 N HN 0.360 nan 8.380 nan 0.000 0.459 191 S N 0.162 115.642 115.700 -0.366 0.000 2.465 191 S HA 0.358 4.829 4.470 0.001 0.000 0.279 191 S C -1.431 172.802 174.600 -0.612 0.000 1.201 191 S CA -0.356 57.628 58.200 -0.361 0.000 1.053 191 S CB -0.303 62.766 63.200 -0.219 0.000 0.953 191 S HN 0.206 nan 8.310 nan 0.000 0.488 192 Y N 2.969 123.025 120.300 -0.408 0.000 2.338 192 Y HA 0.363 4.914 4.550 0.001 0.000 0.328 192 Y C 0.596 176.371 175.900 -0.208 0.000 0.965 192 Y CA -0.709 57.196 58.100 -0.325 0.000 1.208 192 Y CB 1.922 40.090 38.460 -0.487 0.000 1.132 192 Y HN 0.468 nan 8.280 nan 0.000 0.469 193 T N 2.313 116.921 114.554 0.091 0.000 2.855 193 T HA 0.351 4.702 4.350 0.001 0.000 0.281 193 T C -1.128 173.552 174.700 -0.033 0.000 1.007 193 T CA -0.585 61.528 62.100 0.021 0.000 1.009 193 T CB 1.354 70.200 68.868 -0.036 0.000 0.983 193 T HN 0.705 nan 8.240 nan 0.000 0.455 194 c N 3.922 122.396 118.600 -0.211 0.000 2.321 194 c HA 0.469 5.040 4.570 0.001 0.000 0.323 194 c C -0.261 173.611 174.090 -0.364 0.000 1.191 194 c CA -0.557 55.436 56.329 -0.560 0.000 1.455 194 c CB -1.059 41.072 42.510 -0.631 0.000 2.083 194 c HN 0.911 nan 8.230 nan 0.000 0.442 195 E N 3.851 123.844 120.200 -0.345 0.000 2.109 195 E HA 0.555 4.906 4.350 0.001 0.000 0.278 195 E C -0.378 176.094 176.600 -0.213 0.000 0.954 195 E CA -0.145 56.127 56.400 -0.214 0.000 0.779 195 E CB 1.705 31.319 29.700 -0.143 0.000 1.093 195 E HN 0.800 nan 8.360 nan 0.000 0.401 196 A N 3.201 125.918 122.820 -0.172 0.000 2.258 196 A HA 0.420 4.741 4.320 0.001 0.000 0.316 196 A C -0.248 177.277 177.584 -0.098 0.000 1.279 196 A CA -0.585 51.358 52.037 -0.157 0.000 0.876 196 A CB 0.838 19.730 19.000 -0.180 0.000 1.170 196 A HN 0.470 nan 8.150 nan 0.000 0.520 197 T N 3.470 117.981 114.554 -0.072 0.000 2.758 197 T HA 0.478 4.829 4.350 0.001 0.000 0.285 197 T C -0.455 174.250 174.700 0.009 0.000 0.981 197 T CA -0.044 62.037 62.100 -0.031 0.000 0.965 197 T CB 0.259 69.108 68.868 -0.032 0.000 0.927 197 T HN 0.724 nan 8.240 nan 0.000 0.448 198 H N 1.743 120.759 119.070 -0.091 0.000 2.928 198 H HA 0.338 4.895 4.556 0.002 0.000 0.371 198 H C 0.855 176.163 175.328 -0.034 0.000 1.186 198 H CA -0.757 55.239 56.048 -0.087 0.000 1.134 198 H CB 1.982 31.668 29.762 -0.127 0.000 1.824 198 H HN 0.588 nan 8.280 nan 0.000 0.554 199 K N 0.714 120.712 120.400 -0.670 0.000 2.160 199 K HA -0.132 4.189 4.320 0.001 0.000 0.206 199 K C 1.259 177.796 176.600 -0.105 0.000 1.047 199 K CA 2.126 58.199 56.287 -0.357 0.000 0.930 199 K CB -0.096 32.156 32.500 -0.414 0.000 0.720 199 K HN 0.641 nan 8.250 nan 0.000 0.450 200 T N -2.214 112.388 114.554 0.080 0.000 3.163 200 T HA 0.029 4.379 4.350 0.001 0.000 0.260 200 T C 0.552 175.314 174.700 0.103 0.000 1.156 200 T CA 0.197 62.401 62.100 0.174 0.000 1.072 200 T CB 0.095 69.150 68.868 0.311 0.000 0.937 200 T HN 0.084 nan 8.240 nan 0.000 0.528 201 S N -0.128 115.612 115.700 0.066 0.000 2.542 201 S HA 0.417 4.888 4.470 0.001 0.000 0.276 201 S C 0.919 175.527 174.600 0.013 0.000 1.148 201 S CA -0.058 58.164 58.200 0.038 0.000 0.886 201 S CB 1.375 64.600 63.200 0.043 0.000 1.109 201 S HN 0.363 nan 8.310 nan 0.000 0.458 202 T N 0.581 115.138 114.554 0.005 0.000 2.904 202 T HA 0.097 4.448 4.350 0.001 0.000 0.267 202 T C 0.931 175.627 174.700 -0.006 0.000 1.059 202 T CA 1.024 63.122 62.100 -0.004 0.000 1.137 202 T CB -0.545 68.320 68.868 -0.004 0.000 0.879 202 T HN 0.910 nan 8.240 nan 0.000 0.467 203 S N 2.501 118.199 115.700 -0.003 0.000 2.457 203 S HA 0.581 5.051 4.470 0.001 0.000 0.289 203 S C -2.947 171.646 174.600 -0.011 0.000 1.163 203 S CA -1.672 56.523 58.200 -0.008 0.000 1.078 203 S CB 0.951 64.146 63.200 -0.007 0.000 0.987 203 S HN 0.098 nan 8.310 nan 0.000 0.482 204 P HA 0.168 nan 4.420 nan 0.000 0.269 204 P C -0.423 176.854 177.300 -0.038 0.000 1.209 204 P CA -0.436 62.644 63.100 -0.034 0.000 0.776 204 P CB 0.291 31.962 31.700 -0.049 0.000 0.876 205 I N 2.719 123.260 120.570 -0.048 0.000 2.452 205 I HA 0.087 4.258 4.170 0.001 0.000 0.287 205 I C 0.123 176.196 176.117 -0.073 0.000 1.079 205 I CA -0.091 61.178 61.300 -0.052 0.000 1.387 205 I CB 0.118 38.085 38.000 -0.055 0.000 1.404 205 I HN 0.025 nan 8.210 nan 0.000 0.522 206 V N 7.892 127.769 119.914 -0.061 0.000 2.384 206 V HA 0.429 4.550 4.120 0.001 0.000 0.287 206 V C 0.116 176.175 176.094 -0.060 0.000 1.020 206 V CA -0.790 61.467 62.300 -0.071 0.000 0.850 206 V CB 1.805 33.594 31.823 -0.056 0.000 0.987 206 V HN 0.557 nan 8.190 nan 0.000 0.436 207 K N 2.696 123.051 120.400 -0.074 0.000 2.397 207 K HA 0.804 5.125 4.320 0.001 0.000 0.253 207 K C -0.602 175.990 176.600 -0.014 0.000 0.932 207 K CA -0.341 55.919 56.287 -0.045 0.000 0.795 207 K CB 2.150 34.612 32.500 -0.063 0.000 1.159 207 K HN 0.694 nan 8.250 nan 0.000 0.424 208 S N 2.098 117.820 115.700 0.036 0.000 2.596 208 S HA 0.845 5.316 4.470 0.001 0.000 0.270 208 S C -1.779 172.924 174.600 0.171 0.000 1.155 208 S CA -0.771 57.465 58.200 0.060 0.000 0.827 208 S CB 0.744 63.935 63.200 -0.015 0.000 1.130 208 S HN 0.448 nan 8.310 nan 0.000 0.467 209 F N 0.718 120.723 119.950 0.091 0.000 2.645 209 F HA 0.724 5.252 4.527 0.002 0.000 0.310 209 F C -1.204 174.674 175.800 0.129 0.000 1.102 209 F CA -1.022 57.031 58.000 0.089 0.000 0.952 209 F CB 0.996 40.046 39.000 0.084 0.000 1.326 209 F HN 0.389 nan 8.300 nan 0.000 0.456 210 N N 2.109 120.982 118.700 0.288 0.000 2.408 210 N HA 0.305 5.046 4.740 0.001 0.000 0.280 210 N C 0.617 176.330 175.510 0.338 0.000 1.002 210 N CA -0.682 52.473 53.050 0.175 0.000 0.907 210 N CB 2.209 40.752 38.487 0.094 0.000 1.161 210 N HN 0.872 nan 8.380 nan 0.000 0.488 211 R N 2.327 123.003 120.500 0.292 0.000 2.105 211 R HA -0.160 4.180 4.340 0.001 0.000 0.239 211 R C 1.136 177.547 176.300 0.186 0.000 1.135 211 R CA 1.669 57.956 56.100 0.313 0.000 0.967 211 R CB 0.038 30.422 30.300 0.140 0.000 0.861 211 R HN 0.579 nan 8.270 nan 0.000 0.442 212 N N 0.998 119.766 118.700 0.113 0.000 2.443 212 N HA -0.173 4.568 4.740 0.001 0.000 0.184 212 N C 0.158 175.717 175.510 0.081 0.000 1.037 212 N CA 1.325 54.420 53.050 0.075 0.000 0.896 212 N CB -0.140 38.371 38.487 0.040 0.000 0.959 212 N HN 0.600 nan 8.380 nan 0.000 0.442 213 E N 0.000 120.265 120.200 0.108 0.000 2.725 213 E HA 0.000 4.351 4.350 0.001 0.000 0.291 213 E CA 0.000 56.454 56.400 0.091 0.000 0.976 213 E CB 0.000 29.746 29.700 0.076 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440