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 2esk_1_A DATA FIRST_RESID -1 DATA SEQUENCE GAMALKRIHK ELNDLARDPP AQCSAGPVGD DMFHWQATIM 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 0.001 0.000 0.244 -1 G C 0.000 175.006 174.900 0.176 0.000 0.946 -1 G CA 0.000 45.173 45.100 0.121 0.000 0.502 0 A N -0.469 122.432 122.820 0.134 0.000 1.972 0 A HA 0.037 4.357 4.320 0.001 0.000 0.219 0 A C 2.325 179.988 177.584 0.133 0.000 1.169 0 A CA 2.399 54.515 52.037 0.132 0.000 0.635 0 A CB -0.520 18.537 19.000 0.094 0.000 0.810 0 A HN 0.749 nan 8.150 nan 0.000 0.446 1 M N -0.472 119.208 119.600 0.133 0.000 2.117 1 M HA -0.158 4.322 4.480 0.001 0.000 0.262 1 M C 2.323 178.700 176.300 0.129 0.000 1.065 1 M CA 1.659 57.039 55.300 0.134 0.000 1.114 1 M CB -0.248 32.455 32.600 0.170 0.000 1.361 1 M HN 0.453 nan 8.290 nan 0.000 0.408 2 A N 0.215 123.138 122.820 0.172 0.000 1.902 2 A HA -0.191 4.130 4.320 0.001 0.000 0.217 2 A C 1.957 179.546 177.584 0.009 0.000 1.181 2 A CA 1.521 53.653 52.037 0.158 0.000 0.623 2 A CB -0.986 18.209 19.000 0.326 0.000 0.818 2 A HN 0.553 nan 8.150 nan 0.000 0.443 3 L N 0.102 121.375 121.223 0.083 0.000 2.046 3 L HA -0.153 4.188 4.340 0.001 0.000 0.208 3 L C 2.322 179.224 176.870 0.052 0.000 1.077 3 L CA 2.643 57.475 54.840 -0.013 0.000 0.747 3 L CB -0.571 41.599 42.059 0.184 0.000 0.896 3 L HN 0.497 nan 8.230 nan 0.000 0.432 4 K N -0.808 119.649 120.400 0.095 0.000 2.057 4 K HA -0.263 4.057 4.320 0.001 0.000 0.207 4 K C 2.371 179.007 176.600 0.061 0.000 1.049 4 K CA 1.539 57.884 56.287 0.097 0.000 0.931 4 K CB -0.117 32.426 32.500 0.072 0.000 0.714 4 K HN 0.176 nan 8.250 nan 0.000 0.440 5 R N 1.151 121.660 120.500 0.015 0.000 2.092 5 R HA 0.006 4.347 4.340 0.001 0.000 0.231 5 R C 1.988 178.263 176.300 -0.041 0.000 1.119 5 R CA 1.377 57.475 56.100 -0.004 0.000 0.970 5 R CB -0.458 29.822 30.300 -0.033 0.000 0.864 5 R HN 0.303 nan 8.270 nan 0.000 0.440 6 I N 0.024 120.469 120.570 -0.209 0.000 2.226 6 I HA -0.288 3.883 4.170 0.001 0.000 0.245 6 I C 2.134 178.152 176.117 -0.164 0.000 1.100 6 I CA 1.303 62.315 61.300 -0.479 0.000 1.374 6 I CB -0.483 36.906 38.000 -1.018 0.000 1.057 6 I HN 0.318 nan 8.210 nan 0.000 0.413 7 H N 1.500 120.523 119.070 -0.078 0.000 2.352 7 H HA -0.136 4.421 4.556 0.001 0.000 0.299 7 H C 2.219 177.562 175.328 0.026 0.000 1.097 7 H CA 1.365 57.411 56.048 -0.002 0.000 1.311 7 H CB -0.086 29.667 29.762 -0.015 0.000 1.377 7 H HN 0.351 nan 8.280 nan 0.000 0.504 8 K N 0.691 121.173 120.400 0.136 0.000 2.057 8 K HA -0.141 4.179 4.320 0.001 0.000 0.207 8 K C 2.129 178.791 176.600 0.103 0.000 1.049 8 K CA 1.247 57.590 56.287 0.094 0.000 0.931 8 K CB -0.018 32.518 32.500 0.059 0.000 0.714 8 K HN 0.442 nan 8.250 nan 0.000 0.440 9 E N 0.779 121.048 120.200 0.116 0.000 2.106 9 E HA -0.174 4.177 4.350 0.001 0.000 0.192 9 E C 2.018 178.772 176.600 0.256 0.000 0.984 9 E CA 0.570 57.073 56.400 0.171 0.000 0.806 9 E CB -0.073 29.727 29.700 0.166 0.000 0.750 9 E HN 0.082 nan 8.360 nan 0.000 0.458 10 L N 2.069 123.476 121.223 0.307 0.000 2.012 10 L HA -0.218 4.122 4.340 0.001 0.000 0.210 10 L C 1.613 178.532 176.870 0.082 0.000 1.073 10 L CA 1.786 56.732 54.840 0.176 0.000 0.748 10 L CB -0.541 41.549 42.059 0.050 0.000 0.891 10 L HN 0.037 nan 8.230 nan 0.000 0.431 11 N N -0.172 118.582 118.700 0.090 0.000 2.188 11 N HA -0.161 4.580 4.740 0.001 0.000 0.184 11 N C 1.497 177.039 175.510 0.054 0.000 1.018 11 N CA 1.402 54.487 53.050 0.058 0.000 0.858 11 N CB -0.487 38.035 38.487 0.058 0.000 0.989 11 N HN 0.425 nan 8.380 nan 0.000 0.426 12 D N 0.984 121.428 120.400 0.073 0.000 2.104 12 D HA -0.096 4.544 4.640 0.001 0.000 0.194 12 D C 2.197 178.534 176.300 0.062 0.000 0.994 12 D CA 0.586 54.624 54.000 0.065 0.000 0.830 12 D CB -0.375 40.472 40.800 0.079 0.000 0.959 12 D HN 0.208 nan 8.370 nan 0.000 0.452 13 L N 0.692 121.964 121.223 0.081 0.000 2.042 13 L HA -0.189 4.151 4.340 0.001 0.000 0.210 13 L C 2.534 179.423 176.870 0.031 0.000 1.076 13 L CA 1.342 56.222 54.840 0.066 0.000 0.749 13 L CB -0.367 41.744 42.059 0.087 0.000 0.893 13 L HN -0.018 nan 8.230 nan 0.000 0.432 14 A N -0.182 122.648 122.820 0.018 0.000 1.898 14 A HA -0.229 4.092 4.320 0.001 0.000 0.216 14 A C 2.449 180.039 177.584 0.010 0.000 1.181 14 A CA 1.723 53.762 52.037 0.003 0.000 0.620 14 A CB -0.544 18.453 19.000 -0.005 0.000 0.819 14 A HN 0.387 nan 8.150 nan 0.000 0.442 15 R N -0.670 119.841 120.500 0.017 0.000 2.115 15 R HA -0.110 4.230 4.340 0.001 0.000 0.226 15 R C -0.387 175.923 176.300 0.017 0.000 1.100 15 R CA 1.589 57.699 56.100 0.016 0.000 0.980 15 R CB 0.012 30.323 30.300 0.019 0.000 0.875 15 R HN 0.355 nan 8.270 nan 0.000 0.445 16 D N 1.306 121.719 120.400 0.021 0.000 2.502 16 D HA 0.221 4.861 4.640 0.001 0.000 0.301 16 D C -2.535 173.779 176.300 0.023 0.000 1.202 16 D CA -2.521 51.492 54.000 0.021 0.000 0.878 16 D CB 1.187 42.001 40.800 0.024 0.000 1.062 16 D HN 0.092 nan 8.370 nan 0.000 0.499 17 P HA 0.171 nan 4.420 nan 0.000 0.267 17 P C -1.915 175.397 177.300 0.019 0.000 1.209 17 P CA -1.000 62.110 63.100 0.017 0.000 0.763 17 P CB 1.001 32.707 31.700 0.009 0.000 0.816 18 P HA -0.125 nan 4.420 nan 0.000 0.222 18 P C 0.984 178.297 177.300 0.021 0.000 1.147 18 P CA 1.638 64.753 63.100 0.024 0.000 0.790 18 P CB -0.257 31.460 31.700 0.028 0.000 0.780 19 A N -1.738 121.091 122.820 0.016 0.000 3.768 19 A HA -0.338 3.982 4.320 0.001 0.000 0.270 19 A C 1.481 179.077 177.584 0.020 0.000 1.019 19 A CA 2.032 54.078 52.037 0.016 0.000 1.058 19 A CB -2.475 16.536 19.000 0.018 0.000 1.085 19 A HN 0.433 nan 8.150 nan 0.000 0.857 20 Q N -2.272 117.542 119.800 0.023 0.000 2.164 20 Q HA 0.305 4.645 4.340 0.001 0.000 0.226 20 Q C -0.169 175.840 176.000 0.015 0.000 0.813 20 Q CA 0.597 56.415 55.803 0.026 0.000 0.978 20 Q CB 1.014 29.778 28.738 0.044 0.000 1.149 20 Q HN 0.800 nan 8.270 nan 0.000 0.489 21 C N 0.311 119.615 119.300 0.007 0.000 2.971 21 C HA 0.816 5.277 4.460 0.001 0.000 0.310 21 C C -0.024 174.959 174.990 -0.012 0.000 1.285 21 C CA -0.844 58.169 59.018 -0.008 0.000 1.593 21 C CB 1.850 29.593 27.740 0.004 0.000 2.076 21 C HN 0.365 nan 8.230 nan 0.000 0.472 22 S N 0.276 115.959 115.700 -0.028 0.000 2.579 22 S HA 0.950 5.420 4.470 0.001 0.000 0.272 22 S C -1.112 173.485 174.600 -0.005 0.000 1.141 22 S CA -0.244 57.943 58.200 -0.023 0.000 0.843 22 S CB 1.822 64.994 63.200 -0.047 0.000 1.122 22 S HN 2.082 nan 8.310 nan 0.000 0.468 23 A N 0.172 122.994 122.820 0.003 0.000 2.594 23 A HA 1.000 5.320 4.320 0.001 0.000 0.296 23 A C -0.133 177.319 177.584 -0.219 0.000 1.061 23 A CA -0.223 51.842 52.037 0.047 0.000 0.689 23 A CB 0.908 20.083 19.000 0.291 0.000 1.280 23 A HN 2.345 nan 8.150 nan 0.000 0.406 24 G N 0.004 108.551 108.800 -0.421 0.000 2.349 24 G HA2 0.640 4.600 3.960 0.001 0.000 0.294 24 G HA3 0.640 4.600 3.960 0.001 0.000 0.294 24 G C -3.599 170.708 174.900 -0.988 0.000 1.380 24 G CA -0.770 43.622 45.100 -1.181 0.000 0.811 24 G HN 0.549 nan 8.290 nan 0.000 0.519 25 P HA 0.250 nan 4.420 nan 0.000 0.267 25 P C 0.245 177.463 177.300 -0.136 0.000 1.200 25 P CA -0.230 62.608 63.100 -0.436 0.000 0.772 25 P CB 0.814 32.350 31.700 -0.274 0.000 0.855 26 V N 3.891 123.831 119.914 0.044 0.000 2.341 26 V HA 0.329 4.450 4.120 0.001 0.000 0.248 26 V C 1.453 177.571 176.094 0.040 0.000 1.107 26 V CA 1.261 63.592 62.300 0.052 0.000 1.069 26 V CB -0.859 31.018 31.823 0.090 0.000 1.177 26 V HN 1.059 nan 8.190 nan 0.000 0.492 27 G N 5.044 113.846 108.800 0.003 0.000 2.559 27 G HA2 -0.266 3.694 3.960 0.001 0.000 0.282 27 G HA3 -0.266 3.694 3.960 0.001 0.000 0.282 27 G C 0.340 175.247 174.900 0.012 0.000 1.177 27 G CA 0.394 45.496 45.100 0.003 0.000 0.960 27 G HN 0.571 nan 8.290 nan 0.000 0.540 28 D N 1.559 121.980 120.400 0.036 0.000 2.395 28 D HA 0.252 4.892 4.640 0.001 0.000 0.213 28 D C 0.091 176.449 176.300 0.097 0.000 1.110 28 D CA 0.341 54.372 54.000 0.053 0.000 0.835 28 D CB 0.422 41.252 40.800 0.049 0.000 0.965 28 D HN 0.328 nan 8.370 nan 0.000 0.505 29 D N 1.067 121.546 120.400 0.131 0.000 2.396 29 D HA 0.063 4.703 4.640 0.001 0.000 0.225 29 D C 1.283 177.754 176.300 0.285 0.000 1.121 29 D CA -0.296 53.842 54.000 0.231 0.000 0.853 29 D CB 0.795 41.752 40.800 0.261 0.000 1.043 29 D HN -0.270 nan 8.370 nan 0.000 0.500 30 M N 2.996 122.743 119.600 0.245 0.000 2.476 30 M HA -0.027 4.454 4.480 0.001 0.000 0.262 30 M C 0.983 177.352 176.300 0.115 0.000 1.079 30 M CA 0.631 56.007 55.300 0.126 0.000 1.104 30 M CB -0.494 32.004 32.600 -0.170 0.000 1.409 30 M HN 0.417 nan 8.290 nan 0.000 0.467 31 F N -1.490 118.577 119.950 0.195 0.000 2.743 31 F HA 0.022 4.550 4.527 0.001 0.000 0.297 31 F C 0.311 176.185 175.800 0.123 0.000 1.131 31 F CA 0.171 58.249 58.000 0.130 0.000 1.426 31 F CB -0.042 38.980 39.000 0.036 0.000 1.116 31 F HN 0.155 nan 8.300 nan 0.000 0.583 32 H N -1.469 117.891 119.070 0.484 0.000 2.638 32 H HA 0.247 4.803 4.556 0.001 0.000 0.317 32 H C -0.978 174.640 175.328 0.484 0.000 1.006 32 H CA -0.867 55.383 56.048 0.338 0.000 1.222 32 H CB 0.510 30.355 29.762 0.139 0.000 1.419 32 H HN -0.081 nan 8.280 nan 0.000 0.489 33 W N 2.274 123.659 121.300 0.142 0.000 2.736 33 W HA 0.390 5.050 4.660 0.001 0.000 0.355 33 W C -0.260 176.283 176.519 0.039 0.000 1.102 33 W CA -1.000 56.398 57.345 0.088 0.000 1.164 33 W CB 1.221 30.738 29.460 0.094 0.000 1.422 33 W HN 0.538 nan 8.180 nan 0.000 0.572 34 Q N 1.261 121.209 119.800 0.248 0.000 2.297 34 Q HA 0.925 5.265 4.340 0.001 0.000 0.268 34 Q C -1.131 174.950 176.000 0.135 0.000 1.045 34 Q CA -1.123 54.778 55.803 0.163 0.000 0.861 34 Q CB 2.546 31.371 28.738 0.146 0.000 1.344 34 Q HN 0.428 nan 8.270 nan 0.000 0.452 35 A N 0.778 123.642 122.820 0.074 0.000 2.556 35 A HA 0.785 5.105 4.320 0.001 0.000 0.294 35 A C -0.888 176.622 177.584 -0.122 0.000 1.091 35 A CA -0.399 51.636 52.037 -0.005 0.000 0.704 35 A CB 2.135 21.127 19.000 -0.014 0.000 1.300 35 A HN 0.854 nan 8.150 nan 0.000 0.406 36 T N -0.948 113.492 114.554 -0.191 0.000 2.886 36 T HA 0.754 5.104 4.350 0.001 0.000 0.292 36 T C -0.806 173.791 174.700 -0.171 0.000 1.012 36 T CA -0.386 61.507 62.100 -0.345 0.000 0.982 36 T CB 0.799 69.337 68.868 -0.551 0.000 1.018 36 T HN 0.530 nan 8.240 nan 0.000 0.451 37 I N 3.121 123.629 120.570 -0.103 0.000 2.466 37 I HA 0.349 4.520 4.170 0.001 0.000 0.289 37 I C 0.120 176.317 176.117 0.134 0.000 1.026 37 I CA -1.079 60.233 61.300 0.020 0.000 1.078 37 I CB 2.115 40.139 38.000 0.039 0.000 1.249 37 I HN 0.542 nan 8.210 nan 0.000 0.429 38 M N 4.179 123.842 119.600 0.106 0.000 2.217 38 M HA 0.258 4.739 4.480 0.001 0.000 0.354 38 M C 0.877 177.335 176.300 0.264 0.000 1.225 38 M CA -0.136 55.261 55.300 0.161 0.000 1.137 38 M CB 0.694 33.350 32.600 0.094 0.000 1.576 38 M HN 0.697 nan 8.290 nan 0.000 0.461 39 G N 3.838 112.883 108.800 0.408 0.000 2.225 39 G HA2 0.220 4.180 3.960 0.001 0.000 0.245 39 G HA3 0.220 4.180 3.960 0.001 0.000 0.245 39 G C -2.712 172.354 174.900 0.277 0.000 1.249 39 G CA -0.860 44.507 45.100 0.445 0.000 0.919 39 G HN 0.355 nan 8.290 nan 0.000 0.486 40 P HA 0.006 nan 4.420 nan 0.000 0.268 40 P C 0.121 177.516 177.300 0.159 0.000 1.205 40 P CA -0.369 62.836 63.100 0.175 0.000 0.771 40 P CB 0.592 32.390 31.700 0.165 0.000 0.858 41 N N 3.075 121.844 118.700 0.117 0.000 2.407 41 N HA -0.033 4.708 4.740 0.001 0.000 0.250 41 N C 0.321 175.883 175.510 0.087 0.000 1.236 41 N CA 0.840 53.946 53.050 0.093 0.000 0.879 41 N CB -0.368 38.162 38.487 0.071 0.000 1.088 41 N HN 0.465 nan 8.380 nan 0.000 0.450 42 D N -1.941 118.503 120.400 0.073 0.000 3.076 42 D HA -0.157 4.483 4.640 0.001 0.000 0.218 42 D C -0.319 176.022 176.300 0.068 0.000 1.156 42 D CA 0.987 55.023 54.000 0.060 0.000 0.921 42 D CB -1.548 39.284 40.800 0.054 0.000 1.113 42 D HN 0.556 nan 8.370 nan 0.000 0.418 43 S N -1.400 114.351 115.700 0.085 0.000 2.648 43 S HA 0.711 5.182 4.470 0.001 0.000 0.305 43 S C -2.067 172.518 174.600 -0.024 0.000 1.094 43 S CA -1.107 57.136 58.200 0.073 0.000 0.983 43 S CB 3.242 66.555 63.200 0.188 0.000 1.101 43 S HN -0.264 nan 8.310 nan 0.000 0.514 44 P HA 0.019 nan 4.420 nan 0.000 0.234 44 P C 0.257 177.379 177.300 -0.296 0.000 1.167 44 P CA 0.950 63.864 63.100 -0.311 0.000 0.763 44 P CB -0.403 31.015 31.700 -0.470 0.000 0.835 45 Y N -0.724 119.675 120.300 0.166 0.000 2.466 45 Y HA 0.154 4.705 4.550 0.000 0.000 0.272 45 Y C 1.571 177.635 175.900 0.273 0.000 1.169 45 Y CA -0.610 57.651 58.100 0.268 0.000 1.285 45 Y CB -0.457 38.131 38.460 0.213 0.000 1.078 45 Y HN -0.007 nan 8.280 nan 0.000 0.523 46 Q N 0.951 120.905 119.800 0.256 0.000 2.283 46 Q HA 0.171 4.511 4.340 0.001 0.000 0.301 46 Q C 1.259 177.365 176.000 0.177 0.000 1.063 46 Q CA 1.362 57.283 55.803 0.197 0.000 0.952 46 Q CB 0.337 29.148 28.738 0.120 0.000 1.166 46 Q HN 0.689 nan 8.270 nan 0.000 0.381 47 G N 2.384 111.276 108.800 0.155 0.000 2.268 47 G HA2 -0.251 3.710 3.960 0.001 0.000 0.240 47 G HA3 -0.251 3.710 3.960 0.001 0.000 0.240 47 G C 0.334 175.289 174.900 0.092 0.000 1.010 47 G CA -0.146 45.017 45.100 0.105 0.000 0.618 47 G HN 0.999 nan 8.290 nan 0.000 0.516 48 G N -0.644 108.245 108.800 0.149 0.000 2.503 48 G HA2 0.606 4.566 3.960 0.001 0.000 0.257 48 G HA3 0.606 4.566 3.960 0.001 0.000 0.257 48 G C -0.402 174.423 174.900 -0.124 0.000 1.214 48 G CA 0.313 45.387 45.100 -0.043 0.000 0.839 48 G HN 1.032 nan 8.290 nan 0.000 0.559 49 V N 1.254 120.962 119.914 -0.344 0.000 2.487 49 V HA 0.488 4.608 4.120 0.001 0.000 0.298 49 V C -1.010 174.829 176.094 -0.426 0.000 1.028 49 V CA -0.545 61.610 62.300 -0.242 0.000 0.860 49 V CB 1.217 32.966 31.823 -0.123 0.000 0.991 49 V HN 0.559 nan 8.190 nan 0.000 0.427 50 F N 4.209 124.167 119.950 0.013 0.000 2.467 50 F HA 0.669 5.197 4.527 0.001 0.000 0.336 50 F C -0.250 175.507 175.800 -0.073 0.000 1.123 50 F CA -0.573 57.515 58.000 0.147 0.000 0.964 50 F CB 1.495 40.677 39.000 0.303 0.000 1.136 50 F HN 0.283 nan 8.300 nan 0.000 0.447 51 F N 3.319 123.373 119.950 0.173 0.000 2.397 51 F HA 0.699 5.226 4.527 0.001 0.000 0.331 51 F C -0.408 175.361 175.800 -0.050 0.000 1.090 51 F CA -0.704 57.322 58.000 0.044 0.000 1.065 51 F CB 1.243 40.265 39.000 0.036 0.000 1.184 51 F HN 0.129 nan 8.300 nan 0.000 0.499 52 L N 0.891 122.130 121.223 0.027 0.000 2.350 52 L HA 0.692 5.032 4.340 0.001 0.000 0.260 52 L C -0.215 176.654 176.870 -0.001 0.000 1.015 52 L CA -0.686 54.081 54.840 -0.121 0.000 0.821 52 L CB 2.492 44.339 42.059 -0.354 0.000 1.370 52 L HN 0.655 nan 8.230 nan 0.000 0.416 53 T N -1.101 113.441 114.554 -0.021 0.000 2.885 53 T HA 0.881 5.231 4.350 0.001 0.000 0.285 53 T C -0.546 174.128 174.700 -0.043 0.000 1.019 53 T CA -0.526 61.584 62.100 0.017 0.000 1.010 53 T CB 1.258 70.148 68.868 0.037 0.000 1.022 53 T HN 0.376 nan 8.240 nan 0.000 0.466 54 I N 2.275 122.821 120.570 -0.039 0.000 2.534 54 I HA 0.359 4.529 4.170 0.001 0.000 0.288 54 I C -1.165 174.818 176.117 -0.223 0.000 1.077 54 I CA -0.881 60.280 61.300 -0.231 0.000 1.051 54 I CB 2.137 39.917 38.000 -0.366 0.000 1.234 54 I HN 0.749 nan 8.210 nan 0.000 0.425 55 H N 6.469 125.274 119.070 -0.442 0.000 2.589 55 H HA 0.515 5.072 4.556 0.001 0.000 0.335 55 H C -1.583 173.419 175.328 -0.545 0.000 1.019 55 H CA -1.052 54.749 56.048 -0.413 0.000 1.213 55 H CB 0.891 30.522 29.762 -0.218 0.000 1.472 55 H HN 0.241 nan 8.280 nan 0.000 0.508 56 F N 6.951 126.666 119.950 -0.393 0.000 2.396 56 F HA 0.339 4.866 4.527 0.000 0.000 0.343 56 F C -1.660 173.938 175.800 -0.337 0.000 1.104 56 F CA -1.801 55.893 58.000 -0.510 0.000 1.161 56 F CB 0.995 39.590 39.000 -0.675 0.000 1.146 56 F HN 0.467 nan 8.300 nan 0.000 0.522 57 P HA 0.080 nan 4.420 nan 0.000 0.276 57 P C 0.477 177.854 177.300 0.129 0.000 1.252 57 P CA -0.296 62.746 63.100 -0.097 0.000 0.802 57 P CB 0.845 32.487 31.700 -0.096 0.000 1.035 58 T N -3.289 111.281 114.554 0.025 0.000 3.072 58 T HA -0.092 4.259 4.350 0.001 0.000 0.266 58 T C 0.608 175.409 174.700 0.168 0.000 1.127 58 T CA 0.905 63.043 62.100 0.063 0.000 1.107 58 T CB -0.867 67.941 68.868 -0.100 0.000 0.910 58 T HN 0.434 nan 8.240 nan 0.000 0.513 59 D N -0.945 119.553 120.400 0.164 0.000 2.424 59 D HA 0.088 4.729 4.640 0.001 0.000 0.220 59 D C 0.060 176.514 176.300 0.257 0.000 1.150 59 D CA -0.937 53.196 54.000 0.223 0.000 0.831 59 D CB -0.968 39.943 40.800 0.184 0.000 0.981 59 D HN 0.435 nan 8.370 nan 0.000 0.500 60 Y N 2.741 123.086 120.300 0.075 0.000 2.805 60 Y HA 0.091 4.641 4.550 0.001 0.000 0.337 60 Y C -1.392 174.430 175.900 -0.131 0.000 1.252 60 Y CA -1.155 56.928 58.100 -0.027 0.000 1.515 60 Y CB 0.901 39.356 38.460 -0.008 0.000 1.305 60 Y HN -0.078 nan 8.280 nan 0.000 0.600 61 P HA 0.048 nan 4.420 nan 0.000 0.258 61 P C 0.039 176.961 177.300 -0.630 0.000 1.416 61 P CA 0.613 62.922 63.100 -1.319 0.000 0.927 61 P CB -0.317 30.684 31.700 -1.165 0.000 1.444 62 F N 0.178 120.154 119.950 0.042 0.000 2.765 62 F HA 0.256 4.784 4.527 0.001 0.000 0.302 62 F C 1.216 177.120 175.800 0.175 0.000 1.111 62 F CA 0.168 58.253 58.000 0.141 0.000 1.359 62 F CB 0.261 39.298 39.000 0.061 0.000 1.097 62 F HN -0.232 nan 8.300 nan 0.000 0.577 63 K N 0.716 121.187 120.400 0.120 0.000 2.435 63 K HA 0.354 4.674 4.320 0.001 0.000 0.251 63 K C -2.767 173.426 176.600 -0.679 0.000 0.954 63 K CA -2.118 54.094 56.287 -0.126 0.000 0.820 63 K CB 2.351 34.820 32.500 -0.051 0.000 1.292 63 K HN -0.330 nan 8.250 nan 0.000 0.436 64 P HA 0.146 nan 4.420 nan 0.000 0.274 64 P C -2.621 174.203 177.300 -0.794 0.000 1.237 64 P CA -1.340 60.827 63.100 -1.555 0.000 0.793 64 P CB -0.081 31.110 31.700 -0.848 0.000 0.977 65 P HA 0.210 nan 4.420 nan 0.000 0.274 65 P C -0.573 176.439 177.300 -0.480 0.000 1.237 65 P CA -0.160 62.535 63.100 -0.676 0.000 0.793 65 P CB 0.724 31.873 31.700 -0.918 0.000 0.977 66 K N 0.840 121.002 120.400 -0.396 0.000 2.248 66 K HA 0.451 4.771 4.320 0.001 0.000 0.281 66 K C -0.713 175.758 176.600 -0.216 0.000 1.054 66 K CA -0.646 55.501 56.287 -0.233 0.000 0.903 66 K CB 0.889 33.309 32.500 -0.135 0.000 1.077 66 K HN 0.205 nan 8.250 nan 0.000 0.474 67 V N 2.074 121.888 119.914 -0.166 0.000 2.588 67 V HA 0.715 4.835 4.120 0.001 0.000 0.304 67 V C -0.696 175.353 176.094 -0.075 0.000 1.042 67 V CA -0.875 61.334 62.300 -0.151 0.000 0.877 67 V CB 1.630 33.351 31.823 -0.170 0.000 0.996 67 V HN 0.899 nan 8.190 nan 0.000 0.425 68 A N 3.590 126.374 122.820 -0.060 0.000 2.498 68 A HA 0.895 5.215 4.320 0.001 0.000 0.298 68 A C -1.127 176.463 177.584 0.010 0.000 1.075 68 A CA -0.545 51.507 52.037 0.026 0.000 0.714 68 A CB 1.181 20.207 19.000 0.044 0.000 1.299 68 A HN 0.585 nan 8.150 nan 0.000 0.407 69 F N 0.822 120.775 119.950 0.005 0.000 2.418 69 F HA 0.306 4.834 4.527 0.001 0.000 0.341 69 F C 2.013 177.853 175.800 0.067 0.000 1.120 69 F CA 1.233 59.262 58.000 0.048 0.000 1.232 69 F CB 1.635 40.661 39.000 0.044 0.000 1.175 69 F HN 0.721 nan 8.300 nan 0.000 0.569 70 T N -2.955 111.756 114.554 0.260 0.000 3.023 70 T HA 0.076 4.426 4.350 0.001 0.000 0.249 70 T C 0.664 175.491 174.700 0.211 0.000 1.050 70 T CA 0.066 62.276 62.100 0.185 0.000 1.088 70 T CB -0.210 68.729 68.868 0.118 0.000 0.946 70 T HN 0.410 nan 8.240 nan 0.000 0.480 71 T N 3.290 118.055 114.554 0.352 0.000 2.832 71 T HA 0.386 4.736 4.350 0.001 0.000 0.296 71 T C 0.175 175.049 174.700 0.290 0.000 0.968 71 T CA -0.577 61.721 62.100 0.330 0.000 1.107 71 T CB 0.963 70.115 68.868 0.474 0.000 0.916 71 T HN 0.262 nan 8.240 nan 0.000 0.517 72 R N 2.115 122.666 120.500 0.084 0.000 2.590 72 R HA 0.539 4.880 4.340 0.001 0.000 0.274 72 R C -0.246 176.212 176.300 0.265 0.000 1.061 72 R CA -0.080 56.000 56.100 -0.034 0.000 1.081 72 R CB 0.445 30.349 30.300 -0.661 0.000 0.984 72 R HN 0.582 nan 8.270 nan 0.000 0.448 73 I N 1.499 122.248 120.570 0.298 0.000 2.841 73 I HA 0.158 4.329 4.170 0.001 0.000 0.298 73 I C -1.620 174.742 176.117 0.408 0.000 1.304 73 I CA -0.987 60.535 61.300 0.370 0.000 1.019 73 I CB 1.901 39.803 38.000 -0.163 0.000 1.282 73 I HN 0.599 nan 8.210 nan 0.000 0.432 74 Y N 7.290 127.737 120.300 0.246 0.000 2.535 74 Y HA 0.462 5.013 4.550 0.001 0.000 0.349 74 Y C -0.839 175.069 175.900 0.013 0.000 0.992 74 Y CA 0.193 58.163 58.100 -0.217 0.000 1.248 74 Y CB 0.048 38.060 38.460 -0.746 0.000 1.124 74 Y HN 0.481 nan 8.280 nan 0.000 0.520 75 H N 7.004 125.928 119.070 -0.243 0.000 3.085 75 H HA 0.230 4.787 4.556 0.001 0.000 0.356 75 H C -2.566 172.649 175.328 -0.188 0.000 1.178 75 H CA -1.931 54.059 56.048 -0.097 0.000 1.214 75 H CB 2.899 32.556 29.762 -0.174 0.000 1.881 75 H HN 0.327 nan 8.280 nan 0.000 0.538 76 P HA -0.005 nan 4.420 nan 0.000 0.222 76 P C 0.063 177.336 177.300 -0.046 0.000 1.147 76 P CA 1.254 64.220 63.100 -0.224 0.000 0.790 76 P CB 0.353 31.838 31.700 -0.359 0.000 0.780 77 N N -1.394 117.431 118.700 0.208 0.000 2.203 77 N HA 0.221 4.961 4.740 0.001 0.000 0.207 77 N C -0.141 175.384 175.510 0.026 0.000 1.130 77 N CA -0.042 53.075 53.050 0.111 0.000 0.861 77 N CB 0.369 38.928 38.487 0.120 0.000 1.005 77 N HN 0.110 nan 8.380 nan 0.000 0.507 78 I N 1.200 121.770 120.570 0.002 0.000 2.478 78 I HA 0.242 4.412 4.170 0.001 0.000 0.287 78 I C -0.819 175.262 176.117 -0.061 0.000 1.042 78 I CA -1.116 60.117 61.300 -0.111 0.000 1.067 78 I CB 1.455 39.231 38.000 -0.373 0.000 1.233 78 I HN 0.072 nan 8.210 nan 0.000 0.431 79 N N 3.114 121.800 118.700 -0.024 0.000 2.538 79 N HA 0.197 4.938 4.740 0.001 0.000 0.292 79 N C 0.865 176.390 175.510 0.025 0.000 1.262 79 N CA -0.500 52.552 53.050 0.004 0.000 0.976 79 N CB 0.460 38.953 38.487 0.010 0.000 1.161 79 N HN 0.500 nan 8.380 nan 0.000 0.598 80 S N -1.544 114.182 115.700 0.044 0.000 2.507 80 S HA -0.040 4.430 4.470 0.001 0.000 0.235 80 S C 0.638 175.254 174.600 0.027 0.000 0.988 80 S CA 0.263 58.491 58.200 0.046 0.000 0.944 80 S CB -0.589 62.644 63.200 0.055 0.000 0.762 80 S HN 0.557 nan 8.310 nan 0.000 0.526 81 N N 1.398 120.116 118.700 0.030 0.000 2.398 81 N HA 0.168 4.909 4.740 0.001 0.000 0.188 81 N C 1.351 176.893 175.510 0.054 0.000 1.122 81 N CA 0.793 53.862 53.050 0.032 0.000 0.866 81 N CB 0.142 38.645 38.487 0.027 0.000 0.970 81 N HN 0.679 nan 8.380 nan 0.000 0.462 82 G N 0.184 109.024 108.800 0.066 0.000 2.179 82 G HA2 -0.284 3.676 3.960 0.001 0.000 0.260 82 G HA3 -0.284 3.676 3.960 0.001 0.000 0.260 82 G C 0.034 175.013 174.900 0.131 0.000 0.977 82 G CA 0.305 45.482 45.100 0.129 0.000 0.641 82 G HN 0.322 nan 8.290 nan 0.000 0.533 83 S N -0.020 115.722 115.700 0.069 0.000 2.560 83 S HA 0.505 4.976 4.470 0.001 0.000 0.284 83 S C 0.509 175.138 174.600 0.049 0.000 1.327 83 S CA 0.233 58.465 58.200 0.053 0.000 1.055 83 S CB 0.969 64.186 63.200 0.029 0.000 0.868 83 S HN 0.412 nan 8.310 nan 0.000 0.506 84 I N 2.043 122.645 120.570 0.052 0.000 2.389 84 I HA 0.248 4.419 4.170 0.001 0.000 0.288 84 I C -0.200 175.927 176.117 0.016 0.000 0.999 84 I CA -0.429 60.895 61.300 0.041 0.000 1.129 84 I CB 1.364 39.414 38.000 0.084 0.000 1.288 84 I HN 0.565 nan 8.210 nan 0.000 0.444 85 C N 8.526 127.829 119.300 0.005 0.000 2.256 85 C HA 0.694 5.154 4.460 0.001 0.000 0.333 85 C C -0.543 174.453 174.990 0.010 0.000 1.183 85 C CA -0.274 58.749 59.018 0.007 0.000 1.692 85 C CB -0.744 26.998 27.740 0.004 0.000 2.274 85 C HN 0.652 nan 8.230 nan 0.000 0.509 86 L N 6.663 127.897 121.223 0.017 0.000 2.562 86 L HA 0.464 4.804 4.340 0.001 0.000 0.266 86 L C 0.528 177.421 176.870 0.039 0.000 0.949 86 L CA 0.313 55.168 54.840 0.025 0.000 0.879 86 L CB 1.452 43.528 42.059 0.027 0.000 1.278 86 L HN 0.602 nan 8.230 nan 0.000 0.404 87 D N 3.510 123.933 120.400 0.038 0.000 2.178 87 D HA -0.134 4.506 4.640 0.001 0.000 0.201 87 D C 1.873 178.221 176.300 0.080 0.000 0.980 87 D CA 2.186 56.215 54.000 0.047 0.000 0.842 87 D CB 0.091 40.911 40.800 0.034 0.000 0.948 87 D HN 0.762 nan 8.370 nan 0.000 0.472 88 I N -2.066 118.561 120.570 0.095 0.000 2.916 88 I HA -0.086 4.085 4.170 0.001 0.000 0.267 88 I C 1.701 177.992 176.117 0.289 0.000 1.263 88 I CA 0.797 62.199 61.300 0.170 0.000 1.471 88 I CB -0.309 37.773 38.000 0.136 0.000 1.089 88 I HN -0.128 nan 8.210 nan 0.000 0.468 89 L N 0.210 121.529 121.223 0.161 0.000 2.592 89 L HA 0.244 4.584 4.340 0.001 0.000 0.227 89 L C 1.813 178.709 176.870 0.044 0.000 1.127 89 L CA 0.245 55.134 54.840 0.082 0.000 0.884 89 L CB -0.261 41.805 42.059 0.013 0.000 1.065 89 L HN 0.303 nan 8.230 nan 0.000 0.457 90 R N -1.056 119.496 120.500 0.087 0.000 2.667 90 R HA 0.173 4.513 4.340 0.001 0.000 0.102 90 R C 1.931 178.293 176.300 0.103 0.000 1.113 90 R CA 0.521 56.658 56.100 0.063 0.000 0.925 90 R CB -0.535 29.789 30.300 0.040 0.000 0.791 90 R HN -0.033 nan 8.270 nan 0.000 0.377 91 S N 0.982 116.728 115.700 0.077 0.000 2.442 91 S HA -0.078 4.393 4.470 0.001 0.000 0.236 91 S C 1.159 175.812 174.600 0.089 0.000 1.007 91 S CA 0.943 59.187 58.200 0.074 0.000 0.965 91 S CB -0.016 63.212 63.200 0.046 0.000 0.773 91 S HN 0.285 nan 8.310 nan 0.000 0.504 92 Q N -0.107 119.754 119.800 0.101 0.000 2.188 92 Q HA 0.205 4.545 4.340 0.001 0.000 0.212 92 Q C -0.263 175.794 176.000 0.095 0.000 0.846 92 Q CA -0.374 55.473 55.803 0.074 0.000 0.989 92 Q CB -0.028 28.734 28.738 0.040 0.000 1.114 92 Q HN 0.729 nan 8.270 nan 0.000 0.488 93 W N 1.703 123.001 121.300 -0.005 0.000 2.193 93 W HA 0.149 4.810 4.660 0.000 0.000 0.338 93 W C -0.279 176.233 176.519 -0.011 0.000 1.310 93 W CA 0.936 58.276 57.345 -0.009 0.000 1.243 93 W CB 0.899 30.356 29.460 -0.005 0.000 1.165 93 W HN -0.036 nan 8.180 nan 0.000 0.566 94 S N 6.056 121.065 115.700 -1.152 0.000 2.549 94 S HA 0.417 4.887 4.470 0.001 0.000 0.280 94 S C -1.533 172.382 174.600 -1.141 0.000 1.109 94 S CA -1.495 56.222 58.200 -0.804 0.000 0.905 94 S CB 2.219 65.134 63.200 -0.475 0.000 1.081 94 S HN 0.406 nan 8.310 nan 0.000 0.477 95 P HA 0.050 nan 4.420 nan 0.000 0.228 95 P C 0.930 177.992 177.300 -0.396 0.000 1.151 95 P CA 0.751 63.605 63.100 -0.411 0.000 0.770 95 P CB -0.119 31.424 31.700 -0.262 0.000 0.786 96 A N -0.493 122.100 122.820 -0.377 0.000 2.167 96 A HA 0.065 4.385 4.320 0.001 0.000 0.214 96 A C 1.357 178.752 177.584 -0.316 0.000 1.151 96 A CA 0.250 52.120 52.037 -0.277 0.000 0.735 96 A CB -0.801 18.079 19.000 -0.200 0.000 0.802 96 A HN 0.164 nan 8.150 nan 0.000 0.467 97 L N 0.641 121.529 121.223 -0.558 0.000 2.418 97 L HA 0.406 4.747 4.340 0.001 0.000 0.265 97 L C 0.684 177.446 176.870 -0.179 0.000 1.143 97 L CA -0.141 54.399 54.840 -0.499 0.000 0.809 97 L CB 1.298 42.794 42.059 -0.937 0.000 1.124 97 L HN 0.383 nan 8.230 nan 0.000 0.456 98 T N -2.648 111.938 114.554 0.055 0.000 2.865 98 T HA 0.394 4.744 4.350 0.001 0.000 0.294 98 T C 1.030 175.886 174.700 0.261 0.000 1.119 98 T CA -0.869 61.362 62.100 0.217 0.000 1.007 98 T CB 1.456 70.396 68.868 0.121 0.000 1.225 98 T HN 0.229 nan 8.240 nan 0.000 0.515 99 I N 0.964 121.687 120.570 0.257 0.000 2.208 99 I HA -0.146 4.024 4.170 0.001 0.000 0.245 99 I C 2.669 178.871 176.117 0.140 0.000 1.097 99 I CA 1.357 62.754 61.300 0.162 0.000 1.363 99 I CB -1.790 36.288 38.000 0.131 0.000 1.051 99 I HN 0.735 nan 8.210 nan 0.000 0.413 100 S N 0.680 116.466 115.700 0.144 0.000 2.359 100 S HA -0.192 4.278 4.470 0.001 0.000 0.224 100 S C 1.952 176.596 174.600 0.074 0.000 1.035 100 S CA 1.333 59.594 58.200 0.103 0.000 1.018 100 S CB -0.154 63.100 63.200 0.091 0.000 0.876 100 S HN 0.454 nan 8.310 nan 0.000 0.448 101 K N 0.585 121.027 120.400 0.069 0.000 2.097 101 K HA -0.012 4.309 4.320 0.001 0.000 0.205 101 K C 2.030 178.664 176.600 0.056 0.000 1.050 101 K CA 0.967 57.281 56.287 0.044 0.000 0.938 101 K CB -0.315 32.191 32.500 0.011 0.000 0.718 101 K HN 0.156 nan 8.250 nan 0.000 0.442 102 V N 1.963 121.933 119.914 0.093 0.000 2.295 102 V HA -0.253 3.868 4.120 0.001 0.000 0.246 102 V C 2.193 178.311 176.094 0.039 0.000 1.049 102 V CA 1.658 64.012 62.300 0.089 0.000 1.024 102 V CB -0.424 31.468 31.823 0.114 0.000 0.648 102 V HN 0.272 nan 8.190 nan 0.000 0.447 103 L N -0.889 120.354 121.223 0.032 0.000 2.083 103 L HA -0.172 4.168 4.340 0.001 0.000 0.209 103 L C 2.405 179.285 176.870 0.016 0.000 1.083 103 L CA 1.379 56.224 54.840 0.008 0.000 0.752 103 L CB -0.561 41.507 42.059 0.015 0.000 0.899 103 L HN 0.291 nan 8.230 nan 0.000 0.433 104 L N -1.004 120.236 121.223 0.028 0.000 2.046 104 L HA -0.219 4.121 4.340 0.001 0.000 0.208 104 L C 2.863 179.748 176.870 0.025 0.000 1.077 104 L CA 1.319 56.175 54.840 0.027 0.000 0.747 104 L CB -0.510 41.566 42.059 0.027 0.000 0.896 104 L HN 0.247 nan 8.230 nan 0.000 0.432 105 S N 0.166 115.881 115.700 0.025 0.000 2.368 105 S HA -0.142 4.329 4.470 0.001 0.000 0.225 105 S C 1.958 176.570 174.600 0.018 0.000 1.030 105 S CA 1.138 59.352 58.200 0.024 0.000 0.999 105 S CB -0.200 63.019 63.200 0.031 0.000 0.844 105 S HN 0.297 nan 8.310 nan 0.000 0.459 106 I N 0.795 121.373 120.570 0.013 0.000 2.252 106 I HA -0.193 3.977 4.170 0.001 0.000 0.245 106 I C 2.556 178.671 176.117 -0.002 0.000 1.102 106 I CA 0.772 62.075 61.300 0.005 0.000 1.385 106 I CB -0.530 37.471 38.000 0.003 0.000 1.064 106 I HN 0.406 nan 8.210 nan 0.000 0.414 107 C N -0.267 119.038 119.300 0.010 0.000 2.413 107 C HA -0.200 4.260 4.460 0.001 0.000 0.276 107 C C 3.333 178.344 174.990 0.035 0.000 1.236 107 C CA 1.660 60.691 59.018 0.020 0.000 1.735 107 C CB -0.931 26.829 27.740 0.034 0.000 2.031 107 C HN 0.541 nan 8.230 nan 0.000 0.474 108 S N 0.021 115.743 115.700 0.036 0.000 2.382 108 S HA -0.149 4.321 4.470 0.001 0.000 0.228 108 S C 1.737 176.371 174.600 0.057 0.000 1.027 108 S CA 1.327 59.556 58.200 0.048 0.000 0.991 108 S CB -0.372 62.850 63.200 0.037 0.000 0.823 108 S HN 0.496 nan 8.310 nan 0.000 0.469 109 L N 1.768 123.012 121.223 0.035 0.000 2.046 109 L HA 0.030 4.371 4.340 0.001 0.000 0.208 109 L C 2.080 179.031 176.870 0.136 0.000 1.077 109 L CA 1.669 56.536 54.840 0.047 0.000 0.747 109 L CB -0.585 41.462 42.059 -0.021 0.000 0.896 109 L HN 0.371 nan 8.230 nan 0.000 0.432 110 L N -1.592 119.645 121.223 0.024 0.000 2.079 110 L HA -0.298 4.043 4.340 0.001 0.000 0.210 110 L C 2.546 179.607 176.870 0.320 0.000 1.081 110 L CA 1.456 56.348 54.840 0.087 0.000 0.752 110 L CB -0.959 41.013 42.059 -0.145 0.000 0.896 110 L HN 0.403 nan 8.230 nan 0.000 0.433 111 C N -1.103 118.320 119.300 0.204 0.000 2.450 111 C HA -0.030 4.430 4.460 0.001 0.000 0.279 111 C C 0.971 176.063 174.990 0.171 0.000 1.335 111 C CA 0.260 59.395 59.018 0.196 0.000 1.749 111 C CB -0.598 27.221 27.740 0.130 0.000 1.963 111 C HN 0.440 nan 8.230 nan 0.000 0.501 112 D N -0.959 119.518 120.400 0.127 0.000 2.337 112 D HA 0.287 4.928 4.640 0.001 0.000 0.238 112 D C -2.709 173.582 176.300 -0.015 0.000 1.331 112 D CA -1.138 52.904 54.000 0.070 0.000 0.967 112 D CB 1.033 41.876 40.800 0.072 0.000 1.382 112 D HN -0.004 nan 8.370 nan 0.000 0.549 113 P HA 0.106 nan 4.420 nan 0.000 0.271 113 P C -0.309 176.860 177.300 -0.218 0.000 1.233 113 P CA -0.092 62.810 63.100 -0.330 0.000 0.795 113 P CB 0.544 31.649 31.700 -0.991 0.000 0.936 114 N N 1.438 120.044 118.700 -0.156 0.000 2.976 114 N HA 0.167 4.907 4.740 0.001 0.000 0.255 114 N C -2.149 173.285 175.510 -0.128 0.000 1.312 114 N CA -1.189 51.800 53.050 -0.102 0.000 0.897 114 N CB 0.811 39.275 38.487 -0.039 0.000 1.184 114 N HN 0.224 nan 8.380 nan 0.000 0.497 115 P HA -0.108 nan 4.420 nan 0.000 0.234 115 P C 1.243 178.507 177.300 -0.059 0.000 1.167 115 P CA 0.638 63.659 63.100 -0.132 0.000 0.763 115 P CB 0.396 32.046 31.700 -0.085 0.000 0.835 116 D N 0.620 120.995 120.400 -0.042 0.000 2.092 116 D HA -0.167 4.474 4.640 0.001 0.000 0.193 116 D C 0.011 176.297 176.300 -0.024 0.000 0.994 116 D CA 1.118 55.103 54.000 -0.024 0.000 0.828 116 D CB -0.491 40.299 40.800 -0.016 0.000 0.963 116 D HN 0.074 nan 8.370 nan 0.000 0.450 117 D N 2.515 122.899 120.400 -0.027 0.000 2.545 117 D HA 0.128 4.768 4.640 0.001 0.000 0.227 117 D C -2.043 174.238 176.300 -0.032 0.000 1.150 117 D CA -1.051 52.936 54.000 -0.022 0.000 1.046 117 D CB 0.728 41.520 40.800 -0.014 0.000 1.098 117 D HN 0.350 nan 8.370 nan 0.000 0.502 118 P HA 0.152 nan 4.420 nan 0.000 0.262 118 P C 1.141 178.422 177.300 -0.031 0.000 1.620 118 P CA -0.371 62.703 63.100 -0.043 0.000 1.089 118 P CB 0.802 32.480 31.700 -0.038 0.000 1.601 119 L N 2.442 123.649 121.223 -0.027 0.000 2.141 119 L HA -0.025 4.315 4.340 0.001 0.000 0.209 119 L C 0.626 177.482 176.870 -0.024 0.000 1.094 119 L CA 1.283 56.112 54.840 -0.018 0.000 0.763 119 L CB 0.177 42.230 42.059 -0.011 0.000 0.908 119 L HN 0.090 nan 8.230 nan 0.000 0.437 120 V N 0.275 120.162 119.914 -0.045 0.000 2.284 120 V HA 0.173 4.294 4.120 0.001 0.000 0.274 120 V C -1.524 174.532 176.094 -0.063 0.000 1.023 120 V CA -1.049 61.218 62.300 -0.055 0.000 0.808 120 V CB 0.934 32.701 31.823 -0.092 0.000 1.035 120 V HN -0.007 nan 8.190 nan 0.000 0.445 121 P HA -0.170 nan 4.420 nan 0.000 0.216 121 P C 1.539 178.822 177.300 -0.028 0.000 1.150 121 P CA 1.089 64.173 63.100 -0.028 0.000 0.837 121 P CB 0.621 32.315 31.700 -0.011 0.000 0.786 122 E N 0.016 120.201 120.200 -0.025 0.000 2.107 122 E HA -0.110 4.241 4.350 0.001 0.000 0.191 122 E C 1.951 178.533 176.600 -0.030 0.000 0.982 122 E CA 0.964 57.359 56.400 -0.009 0.000 0.809 122 E CB -1.092 28.618 29.700 0.017 0.000 0.756 122 E HN 0.159 nan 8.360 nan 0.000 0.459 123 I N 0.449 120.945 120.570 -0.124 0.000 2.252 123 I HA -0.222 3.948 4.170 0.001 0.000 0.245 123 I C 2.389 178.467 176.117 -0.065 0.000 1.102 123 I CA 0.925 62.099 61.300 -0.210 0.000 1.385 123 I CB -0.507 37.178 38.000 -0.524 0.000 1.064 123 I HN 0.186 nan 8.210 nan 0.000 0.414 124 A N 1.008 123.776 122.820 -0.086 0.000 1.908 124 A HA -0.271 4.049 4.320 0.001 0.000 0.218 124 A C 2.481 180.071 177.584 0.011 0.000 1.181 124 A CA 1.930 53.932 52.037 -0.058 0.000 0.627 124 A CB -0.708 18.251 19.000 -0.068 0.000 0.818 124 A HN 0.371 nan 8.150 nan 0.000 0.445 125 R N -0.524 119.981 120.500 0.008 0.000 2.081 125 R HA -0.100 4.240 4.340 0.001 0.000 0.235 125 R C 1.836 178.156 176.300 0.034 0.000 1.131 125 R CA 1.661 57.772 56.100 0.018 0.000 0.960 125 R CB -0.270 30.038 30.300 0.014 0.000 0.856 125 R HN 0.450 nan 8.270 nan 0.000 0.436 126 I N 0.349 120.963 120.570 0.073 0.000 2.315 126 I HA -0.252 3.918 4.170 0.001 0.000 0.248 126 I C 2.149 178.315 176.117 0.082 0.000 1.117 126 I CA 1.079 62.444 61.300 0.109 0.000 1.404 126 I CB -1.303 36.821 38.000 0.208 0.000 1.071 126 I HN 0.230 nan 8.210 nan 0.000 0.419 127 Y N 2.314 122.561 120.300 -0.088 0.000 2.151 127 Y HA -0.297 4.253 4.550 0.000 0.000 0.284 127 Y C 2.549 178.304 175.900 -0.242 0.000 1.166 127 Y CA 2.052 59.912 58.100 -0.400 0.000 1.163 127 Y CB -0.144 37.923 38.460 -0.655 0.000 0.974 127 Y HN 0.078 nan 8.280 nan 0.000 0.511 128 K N -1.284 119.049 120.400 -0.111 0.000 2.116 128 K HA -0.061 4.259 4.320 0.001 0.000 0.203 128 K C 2.014 178.534 176.600 -0.133 0.000 1.052 128 K CA 1.651 57.861 56.287 -0.129 0.000 0.952 128 K CB -0.118 32.370 32.500 -0.019 0.000 0.729 128 K HN 0.489 nan 8.250 nan 0.000 0.446 129 T N -2.325 112.179 114.554 -0.084 0.000 3.040 129 T HA 0.006 4.357 4.350 0.001 0.000 0.252 129 T C 0.423 175.088 174.700 -0.059 0.000 1.064 129 T CA 0.272 62.337 62.100 -0.057 0.000 1.110 129 T CB 0.334 69.188 68.868 -0.023 0.000 0.921 129 T HN -0.126 nan 8.240 nan 0.000 0.480 130 D N 0.316 120.681 120.400 -0.060 0.000 2.527 130 D HA 0.323 4.964 4.640 0.001 0.000 0.242 130 D C 0.807 177.086 176.300 -0.034 0.000 1.285 130 D CA -0.404 53.574 54.000 -0.037 0.000 0.886 130 D CB 1.243 42.044 40.800 0.001 0.000 1.402 130 D HN -0.055 nan 8.370 nan 0.000 0.528 131 R N 1.205 121.642 120.500 -0.104 0.000 2.096 131 R HA -0.075 4.266 4.340 0.001 0.000 0.235 131 R C 1.443 177.750 176.300 0.012 0.000 1.127 131 R CA 1.589 57.615 56.100 -0.122 0.000 0.968 131 R CB 0.152 30.321 30.300 -0.218 0.000 0.861 131 R HN 0.249 nan 8.270 nan 0.000 0.440 132 E N 0.412 120.608 120.200 -0.007 0.000 2.106 132 E HA -0.190 4.161 4.350 0.001 0.000 0.192 132 E C 1.689 178.297 176.600 0.013 0.000 0.984 132 E CA 1.062 57.464 56.400 0.003 0.000 0.806 132 E CB -0.191 29.502 29.700 -0.013 0.000 0.750 132 E HN 0.404 nan 8.360 nan 0.000 0.458 133 K N 0.033 120.447 120.400 0.023 0.000 2.025 133 K HA -0.174 4.146 4.320 0.001 0.000 0.207 133 K C 2.268 178.882 176.600 0.023 0.000 1.049 133 K CA 0.935 57.230 56.287 0.014 0.000 0.933 133 K CB -0.281 32.234 32.500 0.025 0.000 0.714 133 K HN 0.071 nan 8.250 nan 0.000 0.438 134 Y N 2.078 122.371 120.300 -0.012 0.000 2.114 134 Y HA -0.317 4.234 4.550 0.001 0.000 0.282 134 Y C 1.830 177.720 175.900 -0.015 0.000 1.165 134 Y CA 2.159 60.296 58.100 0.062 0.000 1.148 134 Y CB -0.262 38.252 38.460 0.092 0.000 0.972 134 Y HN 0.224 nan 8.280 nan 0.000 0.504 135 N N 0.348 119.081 118.700 0.055 0.000 2.142 135 N HA -0.179 4.561 4.740 0.001 0.000 0.186 135 N C 2.009 177.409 175.510 -0.184 0.000 1.023 135 N CA 1.517 54.520 53.050 -0.078 0.000 0.852 135 N CB -0.584 37.913 38.487 0.017 0.000 0.998 135 N HN 0.426 nan 8.380 nan 0.000 0.424 136 R N 0.883 121.303 120.500 -0.134 0.000 2.083 136 R HA -0.031 4.310 4.340 0.001 0.000 0.237 136 R C 2.096 178.266 176.300 -0.216 0.000 1.137 136 R CA 1.213 57.232 56.100 -0.134 0.000 0.951 136 R CB -0.270 29.977 30.300 -0.089 0.000 0.851 136 R HN 0.180 nan 8.270 nan 0.000 0.434 137 I N 0.544 120.896 120.570 -0.363 0.000 2.252 137 I HA -0.178 3.992 4.170 0.001 0.000 0.245 137 I C 2.582 178.260 176.117 -0.733 0.000 1.102 137 I CA 1.091 62.025 61.300 -0.609 0.000 1.385 137 I CB -0.367 37.041 38.000 -0.987 0.000 1.064 137 I HN 0.287 nan 8.210 nan 0.000 0.414 138 A N 0.959 123.350 122.820 -0.715 0.000 1.933 138 A HA -0.194 4.126 4.320 0.001 0.000 0.218 138 A C 2.403 179.896 177.584 -0.151 0.000 1.175 138 A CA 1.448 53.230 52.037 -0.425 0.000 0.628 138 A CB -0.524 18.113 19.000 -0.604 0.000 0.814 138 A HN 0.314 nan 8.150 nan 0.000 0.444 139 R N -0.462 119.936 120.500 -0.170 0.000 2.075 139 R HA -0.111 4.230 4.340 0.001 0.000 0.232 139 R C 2.140 178.464 176.300 0.041 0.000 1.126 139 R CA 1.563 57.638 56.100 -0.041 0.000 0.963 139 R CB -0.297 29.966 30.300 -0.061 0.000 0.858 139 R HN 0.678 nan 8.270 nan 0.000 0.435 140 E N -0.544 119.668 120.200 0.020 0.000 2.077 140 E HA -0.208 4.143 4.350 0.001 0.000 0.193 140 E C 1.649 178.371 176.600 0.203 0.000 0.989 140 E CA 1.111 57.561 56.400 0.083 0.000 0.800 140 E CB -0.071 29.677 29.700 0.080 0.000 0.746 140 E HN 0.374 nan 8.360 nan 0.000 0.452 141 W N 0.886 122.166 121.300 -0.033 0.000 2.402 141 W HA -0.079 4.581 4.660 0.000 0.000 0.286 141 W C 2.391 179.031 176.519 0.202 0.000 1.221 141 W CA 1.082 58.495 57.345 0.114 0.000 1.257 141 W CB -0.943 28.689 29.460 0.287 0.000 1.120 141 W HN 0.021 nan 8.180 nan 0.000 0.551 142 T N 0.179 114.998 114.554 0.440 0.000 2.746 142 T HA -0.226 4.124 4.350 0.001 0.000 0.267 142 T C 1.811 176.606 174.700 0.158 0.000 1.039 142 T CA 1.538 63.861 62.100 0.372 0.000 1.142 142 T CB -0.294 68.809 68.868 0.391 0.000 0.866 142 T HN 0.066 nan 8.240 nan 0.000 0.444 143 Q N 1.108 120.961 119.800 0.088 0.000 2.096 143 Q HA -0.043 4.297 4.340 0.001 0.000 0.204 143 Q C 2.311 178.259 176.000 -0.087 0.000 0.982 143 Q CA 1.366 57.170 55.803 0.002 0.000 0.850 143 Q CB -0.255 28.475 28.738 -0.012 0.000 0.901 143 Q HN 0.532 nan 8.270 nan 0.000 0.422 144 K N -0.761 119.517 120.400 -0.204 0.000 2.155 144 K HA -0.101 4.219 4.320 0.001 0.000 0.203 144 K C 1.429 177.701 176.600 -0.547 0.000 1.052 144 K CA 1.069 57.056 56.287 -0.498 0.000 0.948 144 K CB 0.141 32.103 32.500 -0.895 0.000 0.728 144 K HN 0.221 nan 8.250 nan 0.000 0.448 145 Y N -1.758 118.543 120.300 0.003 0.000 2.512 145 Y HA 0.305 4.855 4.550 0.001 0.000 0.268 145 Y C 1.386 177.274 175.900 -0.020 0.000 1.102 145 Y CA -0.244 57.856 58.100 -0.000 0.000 1.261 145 Y CB 0.617 39.102 38.460 0.043 0.000 1.250 145 Y HN -0.090 nan 8.280 nan 0.000 0.506 146 A N -0.387 122.470 122.820 0.061 0.000 2.564 146 A HA 0.420 4.741 4.320 0.001 0.000 0.279 146 A C 0.411 177.924 177.584 -0.118 0.000 1.232 146 A CA -0.050 51.892 52.037 -0.159 0.000 0.950 146 A CB -0.142 18.488 19.000 -0.617 0.000 1.138 146 A HN -0.008 nan 8.150 nan 0.000 0.526 147 M N 0.000 119.580 119.600 -0.034 0.000 2.572 147 M HA 0.000 4.480 4.480 0.001 0.000 0.227 147 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 147 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411