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 2eso_1_A DATA FIRST_RESID -1 DATA SEQUENCE GAMALKRIHK ELNDLARDPP AQCSAGPVGD DMFHWQATAM GPNDSPYQGG DATA SEQUENCE VFFLTIHFPT DYPFKPPKVA FTTRIYHPNI NSNGSICLDI LRSQWSPALT DATA SEQUENCE ISKVLLSICS LLCDPNPDDP LVPEIARIYK TDREKYNRIA REWTQKYAM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 175.023 174.900 0.205 0.000 0.946 -1 G CA 0.000 45.184 45.100 0.139 0.000 0.502 0 A N -0.345 122.565 122.820 0.150 0.000 1.933 0 A HA 0.046 4.366 4.320 0.000 0.000 0.218 0 A C 2.359 180.031 177.584 0.146 0.000 1.175 0 A CA 2.535 54.660 52.037 0.146 0.000 0.628 0 A CB -0.602 18.459 19.000 0.102 0.000 0.814 0 A HN 0.971 nan 8.150 nan 0.000 0.444 1 M N -0.162 119.524 119.600 0.143 0.000 2.080 1 M HA -0.165 4.315 4.480 0.000 0.000 0.260 1 M C 2.256 178.651 176.300 0.158 0.000 1.068 1 M CA 1.942 57.328 55.300 0.144 0.000 1.109 1 M CB -0.298 32.398 32.600 0.158 0.000 1.342 1 M HN 0.399 nan 8.290 nan 0.000 0.405 2 A N 0.560 123.506 122.820 0.210 0.000 1.883 2 A HA -0.202 4.118 4.320 0.000 0.000 0.217 2 A C 2.022 179.637 177.584 0.053 0.000 1.186 2 A CA 1.805 53.976 52.037 0.224 0.000 0.624 2 A CB -1.162 18.079 19.000 0.402 0.000 0.822 2 A HN 0.593 nan 8.150 nan 0.000 0.444 3 L N -0.061 121.221 121.223 0.100 0.000 2.042 3 L HA -0.160 4.180 4.340 0.000 0.000 0.210 3 L C 2.328 179.230 176.870 0.053 0.000 1.076 3 L CA 2.589 57.417 54.840 -0.019 0.000 0.749 3 L CB -0.560 41.606 42.059 0.179 0.000 0.893 3 L HN 0.500 nan 8.230 nan 0.000 0.432 4 K N -1.069 119.397 120.400 0.111 0.000 2.057 4 K HA -0.241 4.079 4.320 0.000 0.000 0.207 4 K C 2.343 178.994 176.600 0.084 0.000 1.049 4 K CA 1.247 57.605 56.287 0.119 0.000 0.931 4 K CB -0.058 32.497 32.500 0.092 0.000 0.714 4 K HN 0.104 nan 8.250 nan 0.000 0.440 5 R N 1.160 121.693 120.500 0.054 0.000 2.075 5 R HA 0.012 4.352 4.340 0.000 0.000 0.232 5 R C 1.928 178.230 176.300 0.005 0.000 1.126 5 R CA 1.364 57.492 56.100 0.047 0.000 0.963 5 R CB -0.450 29.884 30.300 0.058 0.000 0.858 5 R HN 0.276 nan 8.270 nan 0.000 0.435 6 I N -0.118 120.357 120.570 -0.159 0.000 2.252 6 I HA -0.283 3.888 4.170 0.000 0.000 0.245 6 I C 2.076 178.102 176.117 -0.152 0.000 1.102 6 I CA 1.218 62.258 61.300 -0.433 0.000 1.385 6 I CB -0.435 37.011 38.000 -0.925 0.000 1.064 6 I HN 0.305 nan 8.210 nan 0.000 0.414 7 H N 0.803 119.836 119.070 -0.062 0.000 2.353 7 H HA -0.167 4.389 4.556 0.000 0.000 0.300 7 H C 2.219 177.560 175.328 0.022 0.000 1.090 7 H CA 1.409 57.453 56.048 -0.005 0.000 1.327 7 H CB -0.081 29.671 29.762 -0.016 0.000 1.383 7 H HN 0.283 nan 8.280 nan 0.000 0.508 8 K N 1.030 121.514 120.400 0.139 0.000 2.057 8 K HA -0.150 4.170 4.320 0.000 0.000 0.207 8 K C 1.955 178.616 176.600 0.101 0.000 1.049 8 K CA 1.503 57.847 56.287 0.095 0.000 0.931 8 K CB 0.145 32.685 32.500 0.067 0.000 0.714 8 K HN 0.347 nan 8.250 nan 0.000 0.440 9 E N 0.349 120.617 120.200 0.114 0.000 2.150 9 E HA -0.182 4.168 4.350 0.000 0.000 0.193 9 E C 1.935 178.678 176.600 0.238 0.000 0.985 9 E CA 0.702 57.197 56.400 0.157 0.000 0.814 9 E CB -0.020 29.770 29.700 0.151 0.000 0.752 9 E HN 0.178 nan 8.360 nan 0.000 0.466 10 L N 1.706 123.095 121.223 0.278 0.000 2.056 10 L HA -0.146 4.194 4.340 0.000 0.000 0.207 10 L C 1.536 178.450 176.870 0.074 0.000 1.078 10 L CA 1.663 56.613 54.840 0.182 0.000 0.749 10 L CB -0.360 41.721 42.059 0.036 0.000 0.901 10 L HN -0.008 nan 8.230 nan 0.000 0.433 11 N N 0.025 118.773 118.700 0.079 0.000 2.188 11 N HA -0.158 4.582 4.740 0.000 0.000 0.184 11 N C 1.454 176.990 175.510 0.044 0.000 1.018 11 N CA 1.503 54.581 53.050 0.047 0.000 0.858 11 N CB -0.426 38.090 38.487 0.047 0.000 0.989 11 N HN 0.427 nan 8.380 nan 0.000 0.426 12 D N 0.654 121.091 120.400 0.063 0.000 2.149 12 D HA -0.070 4.570 4.640 0.000 0.000 0.201 12 D C 2.077 178.410 176.300 0.056 0.000 0.972 12 D CA 0.229 54.262 54.000 0.054 0.000 0.835 12 D CB -0.213 40.622 40.800 0.060 0.000 0.966 12 D HN 0.199 nan 8.370 nan 0.000 0.476 13 L N 0.574 121.845 121.223 0.079 0.000 2.093 13 L HA -0.109 4.231 4.340 0.000 0.000 0.208 13 L C 2.179 179.069 176.870 0.034 0.000 1.085 13 L CA 1.277 56.162 54.840 0.075 0.000 0.755 13 L CB -0.110 42.030 42.059 0.135 0.000 0.904 13 L HN -0.061 nan 8.230 nan 0.000 0.435 14 A N -0.158 122.670 122.820 0.014 0.000 1.969 14 A HA -0.183 4.137 4.320 0.000 0.000 0.218 14 A C 2.295 179.880 177.584 0.001 0.000 1.169 14 A CA 1.515 53.547 52.037 -0.008 0.000 0.635 14 A CB -0.436 18.550 19.000 -0.022 0.000 0.810 14 A HN 0.476 nan 8.150 nan 0.000 0.445 15 R N -1.319 119.187 120.500 0.010 0.000 2.200 15 R HA 0.017 4.357 4.340 0.000 0.000 0.208 15 R C -0.317 175.990 176.300 0.013 0.000 1.033 15 R CA 1.048 57.154 56.100 0.010 0.000 1.000 15 R CB 0.200 30.507 30.300 0.012 0.000 0.906 15 R HN 0.403 nan 8.270 nan 0.000 0.462 16 D N -0.002 120.409 120.400 0.019 0.000 2.668 16 D HA 0.171 4.811 4.640 0.000 0.000 0.247 16 D C -2.769 173.547 176.300 0.026 0.000 1.268 16 D CA -2.181 51.832 54.000 0.020 0.000 0.842 16 D CB 0.941 41.754 40.800 0.022 0.000 1.399 16 D HN -0.195 nan 8.370 nan 0.000 0.530 17 P HA 0.238 nan 4.420 nan 0.000 0.268 17 P C -2.522 174.795 177.300 0.028 0.000 1.204 17 P CA -1.070 62.044 63.100 0.024 0.000 0.768 17 P CB 0.156 31.864 31.700 0.013 0.000 0.842 18 P HA 0.262 nan 4.420 nan 0.000 0.281 18 P C 0.067 177.385 177.300 0.029 0.000 1.252 18 P CA 0.327 63.447 63.100 0.034 0.000 0.778 18 P CB 0.626 32.351 31.700 0.041 0.000 0.895 19 A N 4.021 126.859 122.820 0.031 0.000 5.691 19 A HA -0.332 3.988 4.320 0.000 0.000 0.271 19 A C 1.025 178.626 177.584 0.028 0.000 2.133 19 A CA 1.709 53.766 52.037 0.034 0.000 0.713 19 A CB -2.521 16.501 19.000 0.037 0.000 1.115 19 A HN 0.572 nan 8.150 nan 0.000 0.356 20 Q N -4.167 115.648 119.800 0.025 0.000 2.258 20 Q HA -0.290 4.050 4.340 0.000 0.000 0.167 20 Q C 0.392 176.400 176.000 0.013 0.000 0.586 20 Q CA 1.287 57.106 55.803 0.027 0.000 1.398 20 Q CB -2.689 26.076 28.738 0.045 0.000 1.415 20 Q HN 1.335 nan 8.270 nan 0.000 0.903 21 C N 1.468 120.772 119.300 0.007 0.000 2.351 21 C HA 0.728 5.188 4.460 0.000 0.000 0.359 21 C C 1.041 176.016 174.990 -0.025 0.000 1.193 21 C CA 0.143 59.153 59.018 -0.013 0.000 2.270 21 C CB 1.410 29.148 27.740 -0.003 0.000 2.369 21 C HN 0.518 nan 8.230 nan 0.000 0.553 22 S N 0.730 116.398 115.700 -0.055 0.000 2.634 22 S HA 0.948 5.418 4.470 0.000 0.000 0.296 22 S C -0.932 173.644 174.600 -0.039 0.000 1.104 22 S CA -0.386 57.783 58.200 -0.052 0.000 0.920 22 S CB 1.883 65.033 63.200 -0.083 0.000 1.111 22 S HN 1.674 nan 8.310 nan 0.000 0.493 23 A N -0.127 122.672 122.820 -0.036 0.000 2.582 23 A HA 0.924 5.244 4.320 0.000 0.000 0.297 23 A C -0.181 177.257 177.584 -0.242 0.000 1.059 23 A CA -0.200 51.843 52.037 0.009 0.000 0.705 23 A CB 0.792 19.947 19.000 0.257 0.000 1.279 23 A HN 2.258 nan 8.150 nan 0.000 0.404 24 G N 0.268 108.804 108.800 -0.439 0.000 2.349 24 G HA2 0.638 4.598 3.960 0.000 0.000 0.294 24 G HA3 0.638 4.598 3.960 0.000 0.000 0.294 24 G C -3.622 170.632 174.900 -1.078 0.000 1.380 24 G CA -0.687 43.686 45.100 -1.213 0.000 0.811 24 G HN 0.573 nan 8.290 nan 0.000 0.519 25 P HA 0.286 nan 4.420 nan 0.000 0.267 25 P C 0.089 177.188 177.300 -0.335 0.000 1.200 25 P CA -0.251 62.476 63.100 -0.622 0.000 0.772 25 P CB 0.876 32.334 31.700 -0.403 0.000 0.855 26 V N 3.676 123.436 119.914 -0.256 0.000 2.338 26 V HA 0.391 4.511 4.120 0.000 0.000 0.255 26 V C 1.351 177.379 176.094 -0.109 0.000 1.082 26 V CA 1.190 63.355 62.300 -0.226 0.000 0.951 26 V CB -0.582 30.993 31.823 -0.413 0.000 1.102 26 V HN 1.054 nan 8.190 nan 0.000 0.489 27 G N 5.201 113.945 108.800 -0.094 0.000 2.543 27 G HA2 -0.267 3.693 3.960 0.000 0.000 0.286 27 G HA3 -0.267 3.693 3.960 0.000 0.000 0.286 27 G C 0.380 175.256 174.900 -0.041 0.000 1.153 27 G CA 0.421 45.492 45.100 -0.049 0.000 0.968 27 G HN 0.573 nan 8.290 nan 0.000 0.544 28 D N 1.554 121.953 120.400 -0.000 0.000 2.363 28 D HA 0.201 4.841 4.640 0.000 0.000 0.214 28 D C 0.243 176.576 176.300 0.056 0.000 1.093 28 D CA 0.260 54.272 54.000 0.019 0.000 0.837 28 D CB 0.284 41.104 40.800 0.032 0.000 0.948 28 D HN 0.316 nan 8.370 nan 0.000 0.507 29 D N 1.285 121.729 120.400 0.073 0.000 2.393 29 D HA 0.033 4.673 4.640 0.000 0.000 0.232 29 D C 1.339 177.754 176.300 0.191 0.000 1.192 29 D CA -0.225 53.870 54.000 0.159 0.000 0.882 29 D CB 0.722 41.639 40.800 0.194 0.000 1.038 29 D HN -0.215 nan 8.370 nan 0.000 0.499 30 M N 2.965 122.678 119.600 0.189 0.000 2.460 30 M HA -0.065 4.415 4.480 0.000 0.000 0.263 30 M C 1.033 177.419 176.300 0.144 0.000 1.071 30 M CA 0.693 56.052 55.300 0.099 0.000 1.096 30 M CB -0.463 32.039 32.600 -0.162 0.000 1.408 30 M HN 0.395 nan 8.290 nan 0.000 0.463 31 F N -1.892 118.175 119.950 0.194 0.000 2.749 31 F HA 0.084 4.611 4.527 0.000 0.000 0.300 31 F C 1.169 177.144 175.800 0.290 0.000 1.103 31 F CA 0.059 58.181 58.000 0.204 0.000 1.342 31 F CB 0.077 39.155 39.000 0.130 0.000 1.098 31 F HN 0.161 nan 8.300 nan 0.000 0.586 32 H N -0.267 118.994 119.070 0.318 0.000 2.646 32 H HA 0.195 4.752 4.556 0.000 0.000 0.328 32 H C -1.276 174.228 175.328 0.293 0.000 0.998 32 H CA -0.898 55.185 56.048 0.058 0.000 1.225 32 H CB 0.732 30.471 29.762 -0.037 0.000 1.457 32 H HN -0.060 nan 8.280 nan 0.000 0.505 33 W N 3.680 124.906 121.300 -0.124 0.000 2.647 33 W HA 0.266 4.926 4.660 0.000 0.000 0.353 33 W C -0.411 175.962 176.519 -0.243 0.000 1.080 33 W CA -0.784 56.445 57.345 -0.192 0.000 1.208 33 W CB 1.429 30.867 29.460 -0.036 0.000 1.396 33 W HN 0.566 nan 8.180 nan 0.000 0.573 34 Q N 1.298 121.111 119.800 0.022 0.000 2.301 34 Q HA 0.902 5.243 4.340 0.000 0.000 0.267 34 Q C -1.124 174.904 176.000 0.048 0.000 1.035 34 Q CA -0.988 54.831 55.803 0.028 0.000 0.856 34 Q CB 2.530 31.274 28.738 0.010 0.000 1.337 34 Q HN 0.448 nan 8.270 nan 0.000 0.450 35 A N 1.088 123.914 122.820 0.010 0.000 2.515 35 A HA 0.817 5.137 4.320 0.000 0.000 0.296 35 A C -0.773 176.695 177.584 -0.194 0.000 1.094 35 A CA -0.382 51.620 52.037 -0.058 0.000 0.718 35 A CB 2.104 21.078 19.000 -0.043 0.000 1.307 35 A HN 0.887 nan 8.150 nan 0.000 0.408 36 T N -1.592 112.814 114.554 -0.246 0.000 2.900 36 T HA 0.831 5.181 4.350 0.000 0.000 0.295 36 T C -0.523 174.069 174.700 -0.180 0.000 1.044 36 T CA -0.071 61.798 62.100 -0.385 0.000 0.995 36 T CB 1.727 70.222 68.868 -0.621 0.000 1.072 36 T HN 2.054 nan 8.240 nan 0.000 0.473 37 A N 3.477 126.244 122.820 -0.088 0.000 2.356 37 A HA 0.741 5.061 4.320 0.000 0.000 0.310 37 A C -0.161 177.522 177.584 0.166 0.000 1.075 37 A CA -1.002 51.060 52.037 0.040 0.000 0.746 37 A CB 1.180 20.217 19.000 0.062 0.000 1.221 37 A HN 0.930 nan 8.150 nan 0.000 0.443 38 M N 1.928 121.608 119.600 0.134 0.000 2.233 38 M HA 0.320 4.801 4.480 0.000 0.000 0.350 38 M C 1.114 177.591 176.300 0.296 0.000 1.176 38 M CA 0.129 55.544 55.300 0.192 0.000 1.150 38 M CB 0.969 33.639 32.600 0.116 0.000 1.530 38 M HN 0.880 nan 8.290 nan 0.000 0.459 39 G N 3.747 112.814 108.800 0.445 0.000 2.305 39 G HA2 0.260 4.221 3.960 0.000 0.000 0.243 39 G HA3 0.260 4.221 3.960 0.000 0.000 0.243 39 G C -2.743 172.332 174.900 0.292 0.000 1.288 39 G CA -0.906 44.480 45.100 0.476 0.000 0.901 39 G HN 0.350 nan 8.290 nan 0.000 0.516 40 P HA 0.016 nan 4.420 nan 0.000 0.268 40 P C 0.123 177.520 177.300 0.162 0.000 1.205 40 P CA -0.434 62.773 63.100 0.178 0.000 0.771 40 P CB 0.604 32.403 31.700 0.165 0.000 0.858 41 N N 3.002 121.774 118.700 0.120 0.000 2.407 41 N HA -0.033 4.707 4.740 0.000 0.000 0.250 41 N C 0.345 175.909 175.510 0.089 0.000 1.236 41 N CA 0.945 54.052 53.050 0.096 0.000 0.879 41 N CB -0.418 38.113 38.487 0.073 0.000 1.088 41 N HN 0.452 nan 8.380 nan 0.000 0.450 42 D N -2.191 118.253 120.400 0.075 0.000 3.077 42 D HA -0.165 4.476 4.640 0.000 0.000 0.212 42 D C -0.324 176.017 176.300 0.068 0.000 1.125 42 D CA 1.078 55.115 54.000 0.062 0.000 0.970 42 D CB -1.621 39.212 40.800 0.055 0.000 1.110 42 D HN 0.537 nan 8.370 nan 0.000 0.419 43 S N -1.130 114.623 115.700 0.087 0.000 2.664 43 S HA 0.685 5.156 4.470 0.000 0.000 0.304 43 S C -1.901 172.686 174.600 -0.023 0.000 1.099 43 S CA -1.041 57.204 58.200 0.074 0.000 1.003 43 S CB 3.126 66.439 63.200 0.187 0.000 1.092 43 S HN -0.233 nan 8.310 nan 0.000 0.525 44 P HA 0.002 nan 4.420 nan 0.000 0.234 44 P C 0.235 177.364 177.300 -0.285 0.000 1.167 44 P CA 0.946 63.858 63.100 -0.313 0.000 0.763 44 P CB -0.373 31.035 31.700 -0.487 0.000 0.835 45 Y N -0.624 119.774 120.300 0.162 0.000 2.466 45 Y HA 0.169 4.720 4.550 0.000 0.000 0.272 45 Y C 1.593 177.664 175.900 0.285 0.000 1.169 45 Y CA -0.635 57.633 58.100 0.278 0.000 1.285 45 Y CB -0.372 38.219 38.460 0.219 0.000 1.078 45 Y HN -0.007 nan 8.280 nan 0.000 0.523 46 Q N 0.877 120.833 119.800 0.259 0.000 2.304 46 Q HA 0.171 4.511 4.340 0.000 0.000 0.301 46 Q C 1.288 177.397 176.000 0.183 0.000 1.063 46 Q CA 1.416 57.340 55.803 0.202 0.000 0.947 46 Q CB 0.304 29.116 28.738 0.123 0.000 1.201 46 Q HN 0.672 nan 8.270 nan 0.000 0.389 47 G N 2.261 111.157 108.800 0.161 0.000 2.217 47 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 47 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 47 G C 0.286 175.243 174.900 0.094 0.000 0.990 47 G CA -0.145 45.022 45.100 0.111 0.000 0.627 47 G HN 1.002 nan 8.290 nan 0.000 0.522 48 G N -0.800 108.090 108.800 0.151 0.000 2.448 48 G HA2 0.640 4.601 3.960 0.000 0.000 0.285 48 G HA3 0.640 4.601 3.960 0.000 0.000 0.285 48 G C -0.472 174.350 174.900 -0.131 0.000 1.176 48 G CA 0.153 45.215 45.100 -0.062 0.000 0.852 48 G HN 0.976 nan 8.290 nan 0.000 0.530 49 V N 1.074 120.792 119.914 -0.327 0.000 2.448 49 V HA 0.507 4.628 4.120 0.000 0.000 0.295 49 V C -1.044 174.827 176.094 -0.371 0.000 1.025 49 V CA -0.543 61.640 62.300 -0.195 0.000 0.859 49 V CB 1.249 33.040 31.823 -0.053 0.000 0.988 49 V HN 0.557 nan 8.190 nan 0.000 0.431 50 F N 4.164 124.170 119.950 0.094 0.000 2.467 50 F HA 0.646 5.173 4.527 0.000 0.000 0.336 50 F C -0.245 175.557 175.800 0.003 0.000 1.123 50 F CA -0.565 57.561 58.000 0.210 0.000 0.964 50 F CB 1.433 40.631 39.000 0.330 0.000 1.136 50 F HN 0.280 nan 8.300 nan 0.000 0.447 51 F N 3.420 123.470 119.950 0.168 0.000 2.379 51 F HA 0.675 5.202 4.527 0.000 0.000 0.332 51 F C -0.306 175.470 175.800 -0.041 0.000 1.096 51 F CA -0.596 57.431 58.000 0.047 0.000 1.105 51 F CB 1.117 40.145 39.000 0.046 0.000 1.189 51 F HN 0.147 nan 8.300 nan 0.000 0.515 52 L N 0.890 122.120 121.223 0.012 0.000 2.350 52 L HA 0.698 5.038 4.340 0.000 0.000 0.260 52 L C -0.305 176.575 176.870 0.016 0.000 1.015 52 L CA -0.689 54.078 54.840 -0.122 0.000 0.821 52 L CB 2.552 44.400 42.059 -0.351 0.000 1.370 52 L HN 0.643 nan 8.230 nan 0.000 0.416 53 T N -1.115 113.457 114.554 0.030 0.000 2.863 53 T HA 0.875 5.225 4.350 0.000 0.000 0.285 53 T C -0.602 174.117 174.700 0.031 0.000 1.009 53 T CA -0.503 61.663 62.100 0.111 0.000 0.989 53 T CB 1.276 70.284 68.868 0.233 0.000 1.004 53 T HN 0.363 nan 8.240 nan 0.000 0.455 54 I N 2.007 122.561 120.570 -0.026 0.000 2.533 54 I HA 0.402 4.572 4.170 0.000 0.000 0.290 54 I C -1.058 174.833 176.117 -0.376 0.000 1.056 54 I CA -0.940 60.220 61.300 -0.235 0.000 1.057 54 I CB 2.129 39.903 38.000 -0.377 0.000 1.240 54 I HN 0.742 nan 8.210 nan 0.000 0.423 55 H N 5.232 124.108 119.070 -0.322 0.000 2.658 55 H HA 0.472 5.028 4.556 0.000 0.000 0.337 55 H C -1.176 173.926 175.328 -0.377 0.000 1.009 55 H CA -0.344 55.575 56.048 -0.215 0.000 1.231 55 H CB 1.284 30.959 29.762 -0.146 0.000 1.508 55 H HN 0.275 nan 8.280 nan 0.000 0.517 56 F N 4.878 124.740 119.950 -0.147 0.000 2.396 56 F HA 0.304 4.831 4.527 0.000 0.000 0.343 56 F C -1.742 174.099 175.800 0.068 0.000 1.104 56 F CA -1.959 55.883 58.000 -0.264 0.000 1.161 56 F CB 0.810 39.459 39.000 -0.585 0.000 1.146 56 F HN 0.407 nan 8.300 nan 0.000 0.522 57 P HA 0.096 nan 4.420 nan 0.000 0.276 57 P C 0.530 178.018 177.300 0.313 0.000 1.252 57 P CA -0.316 62.899 63.100 0.193 0.000 0.802 57 P CB 0.881 32.643 31.700 0.103 0.000 1.035 58 T N -2.852 111.805 114.554 0.172 0.000 2.962 58 T HA -0.143 4.207 4.350 0.000 0.000 0.270 58 T C 0.679 175.523 174.700 0.240 0.000 1.088 58 T CA 1.244 63.440 62.100 0.159 0.000 1.127 58 T CB -0.924 67.945 68.868 0.002 0.000 0.883 58 T HN 0.448 nan 8.240 nan 0.000 0.493 59 D N -0.883 119.654 120.400 0.227 0.000 2.388 59 D HA 0.088 4.728 4.640 0.000 0.000 0.221 59 D C 0.078 176.573 176.300 0.325 0.000 1.133 59 D CA -0.916 53.234 54.000 0.251 0.000 0.831 59 D CB -1.040 39.874 40.800 0.190 0.000 0.962 59 D HN 0.456 nan 8.370 nan 0.000 0.502 60 Y N 2.548 122.965 120.300 0.194 0.000 2.702 60 Y HA 0.094 4.645 4.550 0.000 0.000 0.336 60 Y C -1.410 174.579 175.900 0.148 0.000 1.235 60 Y CA -1.273 56.914 58.100 0.145 0.000 1.492 60 Y CB 0.911 39.447 38.460 0.127 0.000 1.308 60 Y HN -0.065 nan 8.280 nan 0.000 0.589 61 P HA 0.062 nan 4.420 nan 0.000 0.258 61 P C -0.081 176.967 177.300 -0.420 0.000 1.416 61 P CA 0.597 63.089 63.100 -1.013 0.000 0.927 61 P CB -0.249 30.867 31.700 -0.972 0.000 1.444 62 F N 0.218 120.222 119.950 0.089 0.000 2.693 62 F HA 0.288 4.815 4.527 0.000 0.000 0.303 62 F C 1.190 177.113 175.800 0.205 0.000 1.097 62 F CA 0.160 58.278 58.000 0.197 0.000 1.330 62 F CB 0.414 39.472 39.000 0.096 0.000 1.067 62 F HN -0.246 nan 8.300 nan 0.000 0.565 63 K N 0.537 121.035 120.400 0.163 0.000 2.443 63 K HA 0.392 4.712 4.320 0.000 0.000 0.251 63 K C -2.788 173.392 176.600 -0.700 0.000 0.972 63 K CA -2.055 54.154 56.287 -0.130 0.000 0.833 63 K CB 2.203 34.693 32.500 -0.017 0.000 1.317 63 K HN -0.327 nan 8.250 nan 0.000 0.441 64 P HA 0.159 nan 4.420 nan 0.000 0.274 64 P C -2.614 174.244 177.300 -0.736 0.000 1.231 64 P CA -1.429 60.718 63.100 -1.590 0.000 0.790 64 P CB -0.102 31.055 31.700 -0.904 0.000 0.951 65 P HA 0.169 nan 4.420 nan 0.000 0.272 65 P C -0.459 176.590 177.300 -0.420 0.000 1.230 65 P CA -0.042 62.696 63.100 -0.603 0.000 0.788 65 P CB 0.709 31.870 31.700 -0.898 0.000 0.949 66 K N 0.934 121.144 120.400 -0.316 0.000 2.258 66 K HA 0.438 4.758 4.320 0.000 0.000 0.284 66 K C -0.638 175.858 176.600 -0.174 0.000 1.051 66 K CA -0.623 55.550 56.287 -0.190 0.000 0.923 66 K CB 0.828 33.254 32.500 -0.123 0.000 1.046 66 K HN 0.226 nan 8.250 nan 0.000 0.474 67 V N 1.869 121.703 119.914 -0.135 0.000 2.638 67 V HA 0.705 4.825 4.120 0.000 0.000 0.306 67 V C -0.776 175.287 176.094 -0.052 0.000 1.052 67 V CA -0.887 61.340 62.300 -0.122 0.000 0.885 67 V CB 1.667 33.396 31.823 -0.157 0.000 0.999 67 V HN 0.914 nan 8.190 nan 0.000 0.424 68 A N 3.470 126.272 122.820 -0.031 0.000 2.515 68 A HA 0.887 5.207 4.320 0.000 0.000 0.298 68 A C -1.198 176.401 177.584 0.024 0.000 1.059 68 A CA -0.529 51.536 52.037 0.046 0.000 0.698 68 A CB 1.202 20.240 19.000 0.063 0.000 1.289 68 A HN 0.580 nan 8.150 nan 0.000 0.404 69 F N 0.873 120.836 119.950 0.022 0.000 2.418 69 F HA 0.329 4.856 4.527 0.000 0.000 0.341 69 F C 1.977 177.834 175.800 0.095 0.000 1.120 69 F CA 1.275 59.316 58.000 0.068 0.000 1.232 69 F CB 1.683 40.714 39.000 0.052 0.000 1.175 69 F HN 0.699 nan 8.300 nan 0.000 0.569 70 T N -2.974 111.744 114.554 0.273 0.000 2.990 70 T HA 0.101 4.451 4.350 0.000 0.000 0.250 70 T C 0.590 175.427 174.700 0.228 0.000 1.041 70 T CA -0.008 62.218 62.100 0.210 0.000 1.010 70 T CB -0.190 68.772 68.868 0.156 0.000 1.003 70 T HN 0.406 nan 8.240 nan 0.000 0.499 71 T N 3.319 118.093 114.554 0.366 0.000 2.856 71 T HA 0.405 4.755 4.350 0.000 0.000 0.292 71 T C 0.188 175.084 174.700 0.327 0.000 0.980 71 T CA -0.611 61.698 62.100 0.348 0.000 1.091 71 T CB 1.020 70.183 68.868 0.491 0.000 0.936 71 T HN 0.270 nan 8.240 nan 0.000 0.503 72 R N 2.120 122.696 120.500 0.126 0.000 2.643 72 R HA 0.554 4.894 4.340 0.000 0.000 0.270 72 R C -0.239 176.268 176.300 0.345 0.000 1.061 72 R CA -0.115 56.012 56.100 0.045 0.000 1.107 72 R CB 0.460 30.419 30.300 -0.568 0.000 0.999 72 R HN 0.582 nan 8.270 nan 0.000 0.460 73 I N 1.452 122.247 120.570 0.376 0.000 2.775 73 I HA 0.168 4.338 4.170 0.000 0.000 0.295 73 I C -1.693 174.622 176.117 0.331 0.000 1.287 73 I CA -0.989 60.543 61.300 0.385 0.000 1.029 73 I CB 1.893 39.803 38.000 -0.149 0.000 1.282 73 I HN 0.617 nan 8.210 nan 0.000 0.426 74 Y N 7.432 127.813 120.300 0.135 0.000 2.454 74 Y HA 0.503 5.053 4.550 0.000 0.000 0.345 74 Y C -0.901 175.007 175.900 0.013 0.000 0.970 74 Y CA 0.131 58.029 58.100 -0.337 0.000 1.204 74 Y CB 0.121 38.059 38.460 -0.871 0.000 1.122 74 Y HN 0.513 nan 8.280 nan 0.000 0.514 75 H N 6.969 125.832 119.070 -0.344 0.000 3.085 75 H HA 0.232 4.788 4.556 0.000 0.000 0.356 75 H C -2.583 172.584 175.328 -0.268 0.000 1.178 75 H CA -1.908 54.045 56.048 -0.159 0.000 1.214 75 H CB 2.894 32.523 29.762 -0.221 0.000 1.881 75 H HN 0.335 nan 8.280 nan 0.000 0.538 76 P HA -0.024 nan 4.420 nan 0.000 0.220 76 P C 0.026 177.281 177.300 -0.073 0.000 1.148 76 P CA 1.347 64.286 63.100 -0.268 0.000 0.803 76 P CB 0.319 31.764 31.700 -0.427 0.000 0.782 77 N N -1.423 117.393 118.700 0.193 0.000 2.204 77 N HA 0.237 4.978 4.740 0.000 0.000 0.219 77 N C -0.221 175.276 175.510 -0.021 0.000 1.151 77 N CA -0.046 53.049 53.050 0.074 0.000 0.867 77 N CB 0.365 38.904 38.487 0.086 0.000 1.043 77 N HN 0.108 nan 8.380 nan 0.000 0.516 78 I N 1.012 121.549 120.570 -0.055 0.000 2.512 78 I HA 0.246 4.417 4.170 0.000 0.000 0.287 78 I C -0.894 175.167 176.117 -0.094 0.000 1.069 78 I CA -1.104 60.103 61.300 -0.155 0.000 1.056 78 I CB 1.541 39.289 38.000 -0.420 0.000 1.229 78 I HN 0.066 nan 8.210 nan 0.000 0.429 79 N N 3.012 121.686 118.700 -0.043 0.000 2.604 79 N HA 0.228 4.968 4.740 0.000 0.000 0.297 79 N C 0.856 176.381 175.510 0.025 0.000 1.266 79 N CA -0.455 52.589 53.050 -0.010 0.000 0.961 79 N CB 0.526 39.011 38.487 -0.003 0.000 1.166 79 N HN 0.490 nan 8.380 nan 0.000 0.601 80 S N -1.457 114.272 115.700 0.050 0.000 2.507 80 S HA -0.035 4.435 4.470 0.000 0.000 0.235 80 S C 0.581 175.209 174.600 0.045 0.000 0.988 80 S CA 0.335 58.576 58.200 0.069 0.000 0.944 80 S CB -0.584 62.662 63.200 0.078 0.000 0.762 80 S HN 0.556 nan 8.310 nan 0.000 0.526 81 N N 1.325 120.048 118.700 0.038 0.000 2.336 81 N HA 0.194 4.934 4.740 0.000 0.000 0.189 81 N C 1.293 176.839 175.510 0.059 0.000 1.113 81 N CA 0.760 53.832 53.050 0.037 0.000 0.858 81 N CB 0.209 38.709 38.487 0.023 0.000 0.970 81 N HN 0.669 nan 8.380 nan 0.000 0.471 82 G N 0.171 109.015 108.800 0.074 0.000 2.148 82 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 82 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 82 G C -0.027 174.953 174.900 0.133 0.000 0.981 82 G CA 0.299 45.482 45.100 0.138 0.000 0.670 82 G HN 0.312 nan 8.290 nan 0.000 0.528 83 S N -0.100 115.638 115.700 0.063 0.000 2.562 83 S HA 0.555 5.025 4.470 0.000 0.000 0.281 83 S C 0.529 175.151 174.600 0.037 0.000 1.333 83 S CA 0.126 58.352 58.200 0.043 0.000 1.052 83 S CB 1.072 64.281 63.200 0.013 0.000 0.884 83 S HN 0.405 nan 8.310 nan 0.000 0.506 84 I N 1.872 122.466 120.570 0.040 0.000 2.389 84 I HA 0.253 4.423 4.170 0.000 0.000 0.288 84 I C -0.206 175.911 176.117 0.000 0.000 0.999 84 I CA -0.475 60.839 61.300 0.023 0.000 1.129 84 I CB 1.397 39.439 38.000 0.070 0.000 1.288 84 I HN 0.561 nan 8.210 nan 0.000 0.444 85 C N 8.532 127.824 119.300 -0.013 0.000 2.289 85 C HA 0.672 5.132 4.460 0.000 0.000 0.340 85 C C -0.501 174.487 174.990 -0.004 0.000 1.152 85 C CA -0.246 58.767 59.018 -0.008 0.000 1.650 85 C CB -0.872 26.860 27.740 -0.013 0.000 2.203 85 C HN 0.631 nan 8.230 nan 0.000 0.511 86 L N 7.663 128.890 121.223 0.008 0.000 2.562 86 L HA 0.444 4.784 4.340 0.000 0.000 0.266 86 L C 0.762 177.653 176.870 0.035 0.000 0.949 86 L CA 0.079 54.930 54.840 0.018 0.000 0.879 86 L CB 1.336 43.408 42.059 0.021 0.000 1.278 86 L HN 0.762 nan 8.230 nan 0.000 0.404 87 D N 4.116 124.537 120.400 0.035 0.000 2.149 87 D HA -0.252 4.389 4.640 0.000 0.000 0.198 87 D C 1.555 177.904 176.300 0.082 0.000 0.990 87 D CA 2.191 56.218 54.000 0.046 0.000 0.839 87 D CB -0.463 40.357 40.800 0.033 0.000 0.948 87 D HN 0.735 nan 8.370 nan 0.000 0.460 88 I N -2.418 118.211 120.570 0.099 0.000 3.001 88 I HA -0.017 4.154 4.170 0.000 0.000 0.268 88 I C 1.884 178.174 176.117 0.289 0.000 1.267 88 I CA 0.677 62.083 61.300 0.177 0.000 1.472 88 I CB -0.372 37.715 38.000 0.145 0.000 1.089 88 I HN -0.111 nan 8.210 nan 0.000 0.468 89 L N -0.103 121.214 121.223 0.156 0.000 2.592 89 L HA 0.255 4.595 4.340 0.000 0.000 0.227 89 L C 2.077 178.973 176.870 0.042 0.000 1.127 89 L CA 0.192 55.079 54.840 0.078 0.000 0.884 89 L CB -0.286 41.778 42.059 0.009 0.000 1.065 89 L HN 0.278 nan 8.230 nan 0.000 0.457 90 R N -0.943 119.610 120.500 0.090 0.000 2.596 90 R HA 0.137 4.477 4.340 0.000 0.000 0.106 90 R C 2.016 178.382 176.300 0.109 0.000 1.264 90 R CA 0.802 56.941 56.100 0.066 0.000 1.064 90 R CB -0.238 30.085 30.300 0.039 0.000 0.912 90 R HN 0.070 nan 8.270 nan 0.000 0.396 91 S N 0.977 116.726 115.700 0.082 0.000 2.442 91 S HA -0.075 4.395 4.470 0.000 0.000 0.236 91 S C 1.190 175.848 174.600 0.097 0.000 1.007 91 S CA 0.972 59.220 58.200 0.080 0.000 0.965 91 S CB 0.054 63.284 63.200 0.049 0.000 0.773 91 S HN 0.305 nan 8.310 nan 0.000 0.504 92 Q N -0.155 119.710 119.800 0.109 0.000 2.188 92 Q HA 0.207 4.547 4.340 0.000 0.000 0.212 92 Q C -0.197 175.864 176.000 0.101 0.000 0.846 92 Q CA -0.388 55.462 55.803 0.078 0.000 0.989 92 Q CB -0.035 28.728 28.738 0.042 0.000 1.114 92 Q HN 0.735 nan 8.270 nan 0.000 0.488 93 W N 1.789 123.087 121.300 -0.004 0.000 2.231 93 W HA 0.128 4.788 4.660 0.000 0.000 0.341 93 W C -0.271 176.236 176.519 -0.019 0.000 1.298 93 W CA 0.973 58.312 57.345 -0.011 0.000 1.266 93 W CB 0.825 30.284 29.460 -0.002 0.000 1.172 93 W HN -0.031 nan 8.180 nan 0.000 0.568 94 S N 6.126 121.117 115.700 -1.181 0.000 2.549 94 S HA 0.412 4.882 4.470 0.000 0.000 0.280 94 S C -1.530 172.305 174.600 -1.276 0.000 1.109 94 S CA -1.497 56.175 58.200 -0.880 0.000 0.905 94 S CB 2.241 65.145 63.200 -0.493 0.000 1.081 94 S HN 0.403 nan 8.310 nan 0.000 0.477 95 P HA 0.039 nan 4.420 nan 0.000 0.231 95 P C 0.948 177.922 177.300 -0.543 0.000 1.158 95 P CA 0.788 63.494 63.100 -0.657 0.000 0.763 95 P CB -0.140 31.056 31.700 -0.840 0.000 0.805 96 A N -0.583 121.951 122.820 -0.477 0.000 2.167 96 A HA 0.071 4.391 4.320 0.000 0.000 0.214 96 A C 1.344 178.716 177.584 -0.355 0.000 1.151 96 A CA 0.244 52.079 52.037 -0.336 0.000 0.735 96 A CB -0.790 18.065 19.000 -0.241 0.000 0.802 96 A HN 0.165 nan 8.150 nan 0.000 0.467 97 L N 0.402 121.266 121.223 -0.598 0.000 2.439 97 L HA 0.420 4.761 4.340 0.000 0.000 0.261 97 L C 0.732 177.483 176.870 -0.199 0.000 1.153 97 L CA -0.191 54.356 54.840 -0.488 0.000 0.808 97 L CB 1.296 42.877 42.059 -0.797 0.000 1.126 97 L HN 0.371 nan 8.230 nan 0.000 0.460 98 T N -2.446 112.133 114.554 0.042 0.000 2.865 98 T HA 0.317 4.667 4.350 0.000 0.000 0.294 98 T C 0.518 175.378 174.700 0.267 0.000 1.119 98 T CA -0.701 61.525 62.100 0.210 0.000 1.007 98 T CB 1.540 70.478 68.868 0.117 0.000 1.225 98 T HN 0.369 nan 8.240 nan 0.000 0.515 99 I N 1.095 121.824 120.570 0.264 0.000 2.361 99 I HA -0.057 4.113 4.170 0.000 0.000 0.251 99 I C 2.398 178.593 176.117 0.130 0.000 1.133 99 I CA 1.564 62.957 61.300 0.155 0.000 1.413 99 I CB -0.619 37.414 38.000 0.055 0.000 1.073 99 I HN 0.763 nan 8.210 nan 0.000 0.424 100 S N 0.352 116.133 115.700 0.136 0.000 2.355 100 S HA -0.186 4.284 4.470 0.000 0.000 0.222 100 S C 1.941 176.584 174.600 0.072 0.000 1.031 100 S CA 1.348 59.607 58.200 0.099 0.000 0.993 100 S CB -0.237 63.016 63.200 0.088 0.000 0.859 100 S HN 0.452 nan 8.310 nan 0.000 0.453 101 K N 0.696 121.136 120.400 0.068 0.000 2.097 101 K HA -0.048 4.273 4.320 0.000 0.000 0.206 101 K C 1.989 178.624 176.600 0.059 0.000 1.049 101 K CA 1.062 57.375 56.287 0.044 0.000 0.933 101 K CB -0.352 32.153 32.500 0.009 0.000 0.717 101 K HN 0.154 nan 8.250 nan 0.000 0.442 102 V N 1.809 121.782 119.914 0.098 0.000 2.295 102 V HA -0.243 3.877 4.120 0.000 0.000 0.246 102 V C 2.185 178.304 176.094 0.042 0.000 1.049 102 V CA 1.636 63.992 62.300 0.094 0.000 1.024 102 V CB -0.388 31.504 31.823 0.115 0.000 0.648 102 V HN 0.273 nan 8.190 nan 0.000 0.447 103 L N -0.866 120.377 121.223 0.032 0.000 2.083 103 L HA -0.175 4.165 4.340 0.000 0.000 0.209 103 L C 2.395 179.276 176.870 0.019 0.000 1.083 103 L CA 1.351 56.197 54.840 0.010 0.000 0.752 103 L CB -0.520 41.549 42.059 0.017 0.000 0.899 103 L HN 0.300 nan 8.230 nan 0.000 0.433 104 L N -1.063 120.178 121.223 0.030 0.000 2.042 104 L HA -0.243 4.097 4.340 0.000 0.000 0.210 104 L C 2.853 179.739 176.870 0.027 0.000 1.076 104 L CA 1.452 56.309 54.840 0.029 0.000 0.749 104 L CB -0.577 41.499 42.059 0.028 0.000 0.893 104 L HN 0.261 nan 8.230 nan 0.000 0.432 105 S N 0.158 115.875 115.700 0.028 0.000 2.368 105 S HA -0.146 4.324 4.470 0.000 0.000 0.225 105 S C 1.964 176.577 174.600 0.022 0.000 1.030 105 S CA 1.145 59.361 58.200 0.027 0.000 0.999 105 S CB -0.200 63.021 63.200 0.035 0.000 0.844 105 S HN 0.293 nan 8.310 nan 0.000 0.459 106 I N 0.853 121.434 120.570 0.018 0.000 2.252 106 I HA -0.196 3.974 4.170 0.000 0.000 0.245 106 I C 2.503 178.626 176.117 0.010 0.000 1.102 106 I CA 0.870 62.178 61.300 0.013 0.000 1.385 106 I CB -0.462 37.543 38.000 0.009 0.000 1.064 106 I HN 0.422 nan 8.210 nan 0.000 0.414 107 C N -0.451 118.860 119.300 0.019 0.000 2.429 107 C HA -0.158 4.302 4.460 0.000 0.000 0.277 107 C C 3.292 178.307 174.990 0.042 0.000 1.262 107 C CA 1.357 60.392 59.018 0.029 0.000 1.733 107 C CB -0.904 26.861 27.740 0.041 0.000 2.010 107 C HN 0.533 nan 8.230 nan 0.000 0.483 108 S N 0.394 116.119 115.700 0.041 0.000 2.383 108 S HA -0.175 4.295 4.470 0.000 0.000 0.229 108 S C 1.759 176.395 174.600 0.059 0.000 1.030 108 S CA 1.461 59.692 58.200 0.051 0.000 1.002 108 S CB -0.378 62.846 63.200 0.039 0.000 0.829 108 S HN 0.502 nan 8.310 nan 0.000 0.467 109 L N 1.589 122.835 121.223 0.038 0.000 2.083 109 L HA 0.073 4.413 4.340 0.000 0.000 0.209 109 L C 2.076 179.031 176.870 0.141 0.000 1.083 109 L CA 1.558 56.428 54.840 0.050 0.000 0.752 109 L CB -0.535 41.514 42.059 -0.017 0.000 0.899 109 L HN 0.375 nan 8.230 nan 0.000 0.433 110 L N -1.698 119.551 121.223 0.042 0.000 2.083 110 L HA -0.288 4.052 4.340 0.000 0.000 0.209 110 L C 2.557 179.622 176.870 0.326 0.000 1.083 110 L CA 1.417 56.319 54.840 0.102 0.000 0.752 110 L CB -0.941 41.035 42.059 -0.137 0.000 0.899 110 L HN 0.386 nan 8.230 nan 0.000 0.433 111 C N -1.008 118.417 119.300 0.209 0.000 2.440 111 C HA -0.075 4.385 4.460 0.000 0.000 0.278 111 C C 1.074 176.171 174.990 0.178 0.000 1.295 111 C CA 0.357 59.494 59.018 0.199 0.000 1.738 111 C CB -0.617 27.202 27.740 0.132 0.000 1.987 111 C HN 0.444 nan 8.230 nan 0.000 0.492 112 D N -0.757 119.722 120.400 0.132 0.000 2.381 112 D HA 0.293 4.934 4.640 0.000 0.000 0.245 112 D C -2.677 173.611 176.300 -0.021 0.000 1.297 112 D CA -1.163 52.883 54.000 0.077 0.000 0.931 112 D CB 0.869 41.715 40.800 0.076 0.000 1.334 112 D HN 0.053 nan 8.370 nan 0.000 0.535 113 P HA 0.133 nan 4.420 nan 0.000 0.271 113 P C -0.363 176.754 177.300 -0.305 0.000 1.238 113 P CA -0.191 62.670 63.100 -0.398 0.000 0.794 113 P CB 0.581 31.610 31.700 -1.118 0.000 0.959 114 N N 1.857 120.430 118.700 -0.212 0.000 2.816 114 N HA 0.142 4.882 4.740 0.000 0.000 0.236 114 N C -1.863 173.545 175.510 -0.170 0.000 1.076 114 N CA -1.352 51.615 53.050 -0.139 0.000 0.902 114 N CB 0.932 39.383 38.487 -0.061 0.000 1.149 114 N HN 0.326 nan 8.380 nan 0.000 0.506 115 P HA -0.007 nan 4.420 nan 0.000 0.233 115 P C 0.214 177.472 177.300 -0.069 0.000 1.167 115 P CA 0.744 63.754 63.100 -0.150 0.000 0.770 115 P CB 0.625 32.297 31.700 -0.046 0.000 0.837 116 D N -0.113 120.258 120.400 -0.048 0.000 2.363 116 D HA -0.021 4.619 4.640 0.000 0.000 0.220 116 D C 0.130 176.412 176.300 -0.031 0.000 0.994 116 D CA 0.916 54.898 54.000 -0.030 0.000 0.890 116 D CB -0.116 40.674 40.800 -0.018 0.000 0.906 116 D HN 0.162 nan 8.370 nan 0.000 0.530 117 D N 1.152 121.527 120.400 -0.042 0.000 2.683 117 D HA 0.137 4.777 4.640 0.000 0.000 0.309 117 D C -2.395 173.877 176.300 -0.045 0.000 1.238 117 D CA -1.385 52.594 54.000 -0.034 0.000 0.936 117 D CB 1.358 42.142 40.800 -0.027 0.000 1.001 117 D HN 0.089 nan 8.370 nan 0.000 0.505 118 P HA 0.118 nan 4.420 nan 0.000 0.271 118 P C 1.264 178.537 177.300 -0.045 0.000 1.380 118 P CA -0.255 62.810 63.100 -0.058 0.000 0.992 118 P CB 1.006 32.676 31.700 -0.049 0.000 1.230 119 L N 3.090 124.285 121.223 -0.046 0.000 2.093 119 L HA -0.035 4.306 4.340 0.000 0.000 0.208 119 L C 0.797 177.642 176.870 -0.042 0.000 1.085 119 L CA 1.240 56.058 54.840 -0.036 0.000 0.755 119 L CB 0.178 42.218 42.059 -0.032 0.000 0.904 119 L HN 0.108 nan 8.230 nan 0.000 0.435 120 V N 0.002 119.876 119.914 -0.067 0.000 2.284 120 V HA 0.178 4.298 4.120 0.000 0.000 0.274 120 V C -1.614 174.433 176.094 -0.078 0.000 1.023 120 V CA -1.015 61.240 62.300 -0.075 0.000 0.808 120 V CB 1.020 32.769 31.823 -0.124 0.000 1.035 120 V HN -0.016 nan 8.190 nan 0.000 0.445 121 P HA -0.182 nan 4.420 nan 0.000 0.216 121 P C 1.621 178.901 177.300 -0.033 0.000 1.153 121 P CA 1.087 64.166 63.100 -0.035 0.000 0.858 121 P CB 0.545 32.235 31.700 -0.016 0.000 0.789 122 E N -0.109 120.077 120.200 -0.023 0.000 2.106 122 E HA -0.128 4.222 4.350 0.000 0.000 0.192 122 E C 1.848 178.441 176.600 -0.013 0.000 0.984 122 E CA 1.089 57.490 56.400 0.001 0.000 0.806 122 E CB -1.105 28.615 29.700 0.033 0.000 0.750 122 E HN 0.166 nan 8.360 nan 0.000 0.458 123 I N 0.417 120.926 120.570 -0.101 0.000 2.252 123 I HA -0.215 3.955 4.170 0.000 0.000 0.245 123 I C 2.408 178.465 176.117 -0.100 0.000 1.102 123 I CA 0.944 62.136 61.300 -0.181 0.000 1.385 123 I CB -0.548 37.135 38.000 -0.527 0.000 1.064 123 I HN 0.178 nan 8.210 nan 0.000 0.414 124 A N 1.110 123.857 122.820 -0.121 0.000 1.908 124 A HA -0.259 4.061 4.320 0.000 0.000 0.218 124 A C 2.495 180.068 177.584 -0.018 0.000 1.181 124 A CA 1.897 53.875 52.037 -0.098 0.000 0.627 124 A CB -0.694 18.249 19.000 -0.094 0.000 0.818 124 A HN 0.372 nan 8.150 nan 0.000 0.445 125 R N 0.292 120.786 120.500 -0.009 0.000 2.070 125 R HA -0.135 4.205 4.340 0.000 0.000 0.233 125 R C 2.158 178.473 176.300 0.025 0.000 1.137 125 R CA 1.993 58.098 56.100 0.009 0.000 0.945 125 R CB -0.554 29.752 30.300 0.011 0.000 0.845 125 R HN 0.698 nan 8.270 nan 0.000 0.430 126 I N -1.974 118.630 120.570 0.057 0.000 2.546 126 I HA -0.163 4.007 4.170 0.000 0.000 0.255 126 I C 2.156 178.309 176.117 0.061 0.000 1.163 126 I CA 1.131 62.482 61.300 0.084 0.000 1.457 126 I CB -0.645 37.449 38.000 0.157 0.000 1.092 126 I HN 0.113 nan 8.210 nan 0.000 0.434 127 Y N 2.503 122.723 120.300 -0.134 0.000 2.151 127 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 127 Y C 2.392 178.165 175.900 -0.211 0.000 1.166 127 Y CA 1.926 59.808 58.100 -0.363 0.000 1.163 127 Y CB -0.163 37.914 38.460 -0.637 0.000 0.974 127 Y HN 0.104 nan 8.280 nan 0.000 0.511 128 K N -1.185 119.152 120.400 -0.104 0.000 2.031 128 K HA -0.083 4.237 4.320 0.000 0.000 0.205 128 K C 2.022 178.546 176.600 -0.126 0.000 1.049 128 K CA 1.851 58.063 56.287 -0.126 0.000 0.939 128 K CB -0.304 32.179 32.500 -0.027 0.000 0.717 128 K HN 0.459 nan 8.250 nan 0.000 0.438 129 T N -2.026 112.485 114.554 -0.073 0.000 3.051 129 T HA -0.005 4.345 4.350 0.000 0.000 0.255 129 T C 0.412 175.083 174.700 -0.048 0.000 1.085 129 T CA 0.385 62.456 62.100 -0.049 0.000 1.109 129 T CB 0.283 69.140 68.868 -0.019 0.000 0.921 129 T HN -0.089 nan 8.240 nan 0.000 0.488 130 D N 0.270 120.640 120.400 -0.049 0.000 2.823 130 D HA 0.301 4.941 4.640 0.000 0.000 0.255 130 D C 0.843 177.133 176.300 -0.016 0.000 1.257 130 D CA -0.416 53.569 54.000 -0.025 0.000 0.803 130 D CB 0.962 41.766 40.800 0.007 0.000 1.384 130 D HN -0.046 nan 8.370 nan 0.000 0.541 131 R N 1.237 121.686 120.500 -0.084 0.000 2.096 131 R HA -0.055 4.285 4.340 0.000 0.000 0.235 131 R C 1.379 177.699 176.300 0.033 0.000 1.127 131 R CA 1.829 57.869 56.100 -0.099 0.000 0.968 131 R CB 0.067 30.241 30.300 -0.212 0.000 0.861 131 R HN 0.380 nan 8.270 nan 0.000 0.440 132 E N -0.050 120.151 120.200 0.003 0.000 2.110 132 E HA -0.225 4.125 4.350 0.000 0.000 0.193 132 E C 1.803 178.412 176.600 0.015 0.000 0.988 132 E CA 1.287 57.692 56.400 0.008 0.000 0.804 132 E CB -0.125 29.570 29.700 -0.008 0.000 0.745 132 E HN 0.333 nan 8.360 nan 0.000 0.458 133 K N 0.482 120.900 120.400 0.030 0.000 2.062 133 K HA -0.182 4.139 4.320 0.000 0.000 0.205 133 K C 2.174 178.797 176.600 0.037 0.000 1.051 133 K CA 0.916 57.216 56.287 0.021 0.000 0.941 133 K CB -0.164 32.356 32.500 0.033 0.000 0.719 133 K HN 0.109 nan 8.250 nan 0.000 0.440 134 Y N 1.883 122.188 120.300 0.009 0.000 2.128 134 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 134 Y C 1.776 177.689 175.900 0.022 0.000 1.154 134 Y CA 2.010 60.160 58.100 0.083 0.000 1.149 134 Y CB -0.280 38.252 38.460 0.120 0.000 0.976 134 Y HN 0.181 nan 8.280 nan 0.000 0.505 135 N N 0.531 119.196 118.700 -0.059 0.000 2.120 135 N HA -0.187 4.553 4.740 0.000 0.000 0.188 135 N C 1.999 177.369 175.510 -0.234 0.000 1.024 135 N CA 1.559 54.494 53.050 -0.193 0.000 0.852 135 N CB -0.540 37.932 38.487 -0.026 0.000 1.003 135 N HN 0.449 nan 8.380 nan 0.000 0.424 136 R N 0.787 121.195 120.500 -0.153 0.000 2.073 136 R HA 0.008 4.348 4.340 0.000 0.000 0.234 136 R C 2.059 178.242 176.300 -0.195 0.000 1.134 136 R CA 1.124 57.145 56.100 -0.132 0.000 0.952 136 R CB -0.211 30.039 30.300 -0.083 0.000 0.850 136 R HN 0.171 nan 8.270 nan 0.000 0.433 137 I N 0.577 120.956 120.570 -0.319 0.000 2.353 137 I HA -0.148 4.022 4.170 0.000 0.000 0.248 137 I C 2.544 178.328 176.117 -0.556 0.000 1.119 137 I CA 1.038 62.038 61.300 -0.500 0.000 1.417 137 I CB -0.329 37.132 38.000 -0.899 0.000 1.078 137 I HN 0.271 nan 8.210 nan 0.000 0.421 138 A N 0.986 123.469 122.820 -0.561 0.000 1.933 138 A HA -0.177 4.143 4.320 0.000 0.000 0.218 138 A C 2.422 179.945 177.584 -0.102 0.000 1.175 138 A CA 1.349 53.191 52.037 -0.325 0.000 0.628 138 A CB -0.507 18.121 19.000 -0.620 0.000 0.814 138 A HN 0.298 nan 8.150 nan 0.000 0.444 139 R N -0.384 120.027 120.500 -0.149 0.000 2.081 139 R HA -0.138 4.202 4.340 0.000 0.000 0.235 139 R C 2.124 178.459 176.300 0.058 0.000 1.131 139 R CA 1.642 57.724 56.100 -0.029 0.000 0.960 139 R CB -0.329 29.938 30.300 -0.055 0.000 0.856 139 R HN 0.683 nan 8.270 nan 0.000 0.436 140 E N -0.620 119.607 120.200 0.045 0.000 2.077 140 E HA -0.212 4.138 4.350 0.000 0.000 0.193 140 E C 1.667 178.381 176.600 0.190 0.000 0.989 140 E CA 1.133 57.585 56.400 0.088 0.000 0.800 140 E CB -0.079 29.671 29.700 0.083 0.000 0.746 140 E HN 0.385 nan 8.360 nan 0.000 0.452 141 W N 0.830 122.127 121.300 -0.005 0.000 2.467 141 W HA -0.057 4.603 4.660 0.000 0.000 0.275 141 W C 2.378 179.028 176.519 0.219 0.000 1.239 141 W CA 1.030 58.461 57.345 0.142 0.000 1.266 141 W CB -0.723 28.926 29.460 0.314 0.000 1.112 141 W HN 0.005 nan 8.180 nan 0.000 0.576 142 T N 0.056 114.879 114.554 0.447 0.000 2.708 142 T HA -0.220 4.130 4.350 0.000 0.000 0.266 142 T C 1.822 176.621 174.700 0.166 0.000 1.037 142 T CA 1.457 63.790 62.100 0.388 0.000 1.146 142 T CB -0.279 68.834 68.868 0.408 0.000 0.865 142 T HN 0.039 nan 8.240 nan 0.000 0.435 143 Q N 1.153 121.008 119.800 0.092 0.000 2.096 143 Q HA -0.064 4.276 4.340 0.000 0.000 0.204 143 Q C 2.308 178.251 176.000 -0.094 0.000 0.982 143 Q CA 1.434 57.236 55.803 -0.002 0.000 0.850 143 Q CB -0.264 28.464 28.738 -0.016 0.000 0.901 143 Q HN 0.544 nan 8.270 nan 0.000 0.422 144 K N -0.805 119.468 120.400 -0.213 0.000 2.097 144 K HA -0.114 4.206 4.320 0.000 0.000 0.205 144 K C 1.575 177.840 176.600 -0.559 0.000 1.050 144 K CA 1.202 57.175 56.287 -0.524 0.000 0.938 144 K CB 0.066 31.991 32.500 -0.958 0.000 0.718 144 K HN 0.208 nan 8.250 nan 0.000 0.442 145 Y N -1.579 118.723 120.300 0.005 0.000 2.526 145 Y HA 0.308 4.858 4.550 0.000 0.000 0.265 145 Y C 1.504 177.394 175.900 -0.017 0.000 1.092 145 Y CA -0.187 57.914 58.100 0.003 0.000 1.277 145 Y CB 0.571 39.064 38.460 0.056 0.000 1.228 145 Y HN -0.073 nan 8.280 nan 0.000 0.507 146 A N -0.419 122.447 122.820 0.076 0.000 2.503 146 A HA 0.385 4.705 4.320 0.000 0.000 0.263 146 A C 0.522 178.036 177.584 -0.117 0.000 1.258 146 A CA -0.013 51.934 52.037 -0.151 0.000 0.936 146 A CB -0.169 18.466 19.000 -0.608 0.000 1.070 146 A HN -0.004 nan 8.150 nan 0.000 0.522 147 M N 0.000 119.578 119.600 -0.036 0.000 2.572 147 M HA 0.000 4.480 4.480 0.000 0.000 0.227 147 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 147 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411