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 2fjc_1_N DATA FIRST_RESID 28 DATA SEQUENCE DARAIAAICE QLRQHVADLG VLYIKLHNYH WHIYGIEFKQ VHELLEEYYV DATA SEQUENCE SVTEAFDTIA ERLLQLGAQA PASMAEYLAL SGIAEETEKE ITIVSALARV DATA SEQUENCE KRDFEYLSTR FSQTQVLAAE SGDAVTDGII TDILRTLGKA IWMLGATLKA 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.300 176.300 -0.000 0.000 2.045 28 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 28 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 29 A N 1.016 123.836 122.820 -0.001 0.000 1.972 29 A HA -0.133 4.187 4.320 0.000 0.000 0.219 29 A C 2.063 179.646 177.584 -0.001 0.000 1.169 29 A CA 1.929 53.966 52.037 -0.001 0.000 0.635 29 A CB -0.567 18.432 19.000 -0.001 0.000 0.810 29 A HN 0.591 nan 8.150 nan 0.000 0.446 30 R N -0.299 120.200 120.500 -0.001 0.000 2.096 30 R HA -0.157 4.183 4.340 0.000 0.000 0.229 30 R C 2.396 178.696 176.300 -0.001 0.000 1.134 30 R CA 1.717 57.816 56.100 -0.001 0.000 0.917 30 R CB -0.590 29.709 30.300 -0.001 0.000 0.832 30 R HN 0.408 nan 8.270 nan 0.000 0.430 31 A N 1.212 124.032 122.820 0.000 0.000 1.940 31 A HA -0.227 4.093 4.320 0.000 0.000 0.221 31 A C 2.232 179.817 177.584 0.002 0.000 1.190 31 A CA 2.014 54.052 52.037 0.001 0.000 0.647 31 A CB -0.787 18.214 19.000 0.003 0.000 0.821 31 A HN 0.481 nan 8.150 nan 0.000 0.457 32 I N -0.612 119.959 120.570 0.001 0.000 2.286 32 I HA -0.294 3.876 4.170 0.000 0.000 0.248 32 I C 2.930 179.047 176.117 -0.000 0.000 1.115 32 I CA 1.067 62.368 61.300 0.002 0.000 1.392 32 I CB -0.395 37.605 38.000 0.001 0.000 1.065 32 I HN 0.395 nan 8.210 nan 0.000 0.418 33 A N 0.725 123.543 122.820 -0.002 0.000 1.898 33 A HA -0.081 4.240 4.320 0.000 0.000 0.216 33 A C 2.554 180.133 177.584 -0.008 0.000 1.181 33 A CA 1.630 53.664 52.037 -0.005 0.000 0.620 33 A CB -0.690 18.307 19.000 -0.005 0.000 0.819 33 A HN 0.414 nan 8.150 nan 0.000 0.442 34 A N -0.043 122.772 122.820 -0.007 0.000 1.898 34 A HA -0.050 4.271 4.320 0.000 0.000 0.216 34 A C 2.109 179.685 177.584 -0.014 0.000 1.181 34 A CA 1.460 53.490 52.037 -0.011 0.000 0.620 34 A CB -0.572 18.425 19.000 -0.006 0.000 0.819 34 A HN 0.484 nan 8.150 nan 0.000 0.442 35 I N -0.706 119.862 120.570 -0.003 0.000 2.226 35 I HA -0.312 3.858 4.170 0.000 0.000 0.245 35 I C 2.455 178.570 176.117 -0.005 0.000 1.100 35 I CA 1.058 62.362 61.300 0.006 0.000 1.374 35 I CB -0.420 37.591 38.000 0.019 0.000 1.057 35 I HN 0.370 nan 8.210 nan 0.000 0.413 36 C N 0.379 119.675 119.300 -0.007 0.000 2.425 36 C HA -0.153 4.307 4.460 0.000 0.000 0.277 36 C C 2.768 177.740 174.990 -0.031 0.000 1.280 36 C CA 0.869 59.881 59.018 -0.011 0.000 1.744 36 C CB -0.868 26.868 27.740 -0.007 0.000 1.989 36 C HN 0.477 nan 8.230 nan 0.000 0.491 37 E N 0.529 120.706 120.200 -0.038 0.000 2.110 37 E HA -0.149 4.202 4.350 0.000 0.000 0.193 37 E C 2.359 178.892 176.600 -0.111 0.000 0.988 37 E CA 1.321 57.689 56.400 -0.053 0.000 0.804 37 E CB -0.282 29.393 29.700 -0.041 0.000 0.745 37 E HN 0.522 nan 8.360 nan 0.000 0.458 38 Q N -0.434 119.279 119.800 -0.146 0.000 2.046 38 Q HA -0.105 4.236 4.340 0.000 0.000 0.200 38 Q C 2.171 177.847 176.000 -0.540 0.000 0.975 38 Q CA 0.829 56.434 55.803 -0.329 0.000 0.836 38 Q CB -0.375 28.243 28.738 -0.200 0.000 0.896 38 Q HN 0.269 nan 8.270 nan 0.000 0.428 39 L N 0.913 122.018 121.223 -0.196 0.000 2.042 39 L HA -0.191 4.149 4.340 0.000 0.000 0.210 39 L C 2.442 179.293 176.870 -0.032 0.000 1.076 39 L CA 1.673 56.505 54.840 -0.013 0.000 0.749 39 L CB -0.696 41.399 42.059 0.061 0.000 0.893 39 L HN 0.158 nan 8.230 nan 0.000 0.432 40 R N -1.051 119.418 120.500 -0.051 0.000 2.091 40 R HA -0.222 4.118 4.340 0.000 0.000 0.238 40 R C 2.208 178.511 176.300 0.005 0.000 1.136 40 R CA 1.599 57.698 56.100 -0.001 0.000 0.959 40 R CB -0.367 29.934 30.300 0.002 0.000 0.856 40 R HN 0.527 nan 8.270 nan 0.000 0.437 41 Q N -0.204 119.541 119.800 -0.091 0.000 2.119 41 Q HA -0.160 4.180 4.340 0.000 0.000 0.201 41 Q C 1.794 177.793 176.000 -0.002 0.000 0.972 41 Q CA 1.207 56.972 55.803 -0.062 0.000 0.847 41 Q CB 0.103 28.763 28.738 -0.130 0.000 0.903 41 Q HN 0.466 nan 8.270 nan 0.000 0.433 42 H N -0.466 118.600 119.070 -0.008 0.000 2.352 42 H HA -0.115 4.441 4.556 0.000 0.000 0.299 42 H C 2.261 177.634 175.328 0.076 0.000 1.097 42 H CA 1.551 57.590 56.048 -0.014 0.000 1.311 42 H CB -0.545 29.280 29.762 0.106 0.000 1.377 42 H HN 0.121 nan 8.280 nan 0.000 0.504 43 V N 1.236 121.258 119.914 0.181 0.000 2.287 43 V HA -0.274 3.847 4.120 0.000 0.000 0.248 43 V C 2.807 178.909 176.094 0.015 0.000 1.053 43 V CA 1.710 64.059 62.300 0.082 0.000 1.027 43 V CB -1.135 30.670 31.823 -0.030 0.000 0.646 43 V HN 0.507 nan 8.190 nan 0.000 0.447 44 A N -0.095 122.738 122.820 0.021 0.000 1.883 44 A HA -0.273 4.047 4.320 0.000 0.000 0.217 44 A C 2.028 179.590 177.584 -0.037 0.000 1.186 44 A CA 2.159 54.178 52.037 -0.030 0.000 0.624 44 A CB -0.701 18.420 19.000 0.201 0.000 0.822 44 A HN 0.552 nan 8.150 nan 0.000 0.444 45 D N -0.325 120.119 120.400 0.073 0.000 2.117 45 D HA -0.109 4.531 4.640 0.000 0.000 0.197 45 D C 1.840 178.200 176.300 0.099 0.000 0.987 45 D CA 0.879 54.942 54.000 0.105 0.000 0.829 45 D CB -0.329 40.583 40.800 0.187 0.000 0.961 45 D HN 0.222 nan 8.370 nan 0.000 0.460 46 L N 0.979 122.290 121.223 0.146 0.000 2.046 46 L HA -0.049 4.292 4.340 0.000 0.000 0.208 46 L C 2.536 179.405 176.870 -0.001 0.000 1.077 46 L CA 1.624 56.571 54.840 0.179 0.000 0.747 46 L CB -1.508 40.755 42.059 0.339 0.000 0.896 46 L HN 0.057 nan 8.230 nan 0.000 0.432 47 G N -1.221 107.476 108.800 -0.172 0.000 2.446 47 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 47 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 47 G C 1.709 176.510 174.900 -0.166 0.000 1.168 47 G CA 1.098 45.909 45.100 -0.481 0.000 0.771 47 G HN 0.288 nan 8.290 nan 0.000 0.551 48 V N 0.724 120.592 119.914 -0.077 0.000 2.343 48 V HA -0.089 4.031 4.120 0.000 0.000 0.247 48 V C 2.736 178.835 176.094 0.009 0.000 1.051 48 V CA 1.352 63.653 62.300 0.001 0.000 1.036 48 V CB -0.393 31.443 31.823 0.021 0.000 0.654 48 V HN 0.343 nan 8.190 nan 0.000 0.451 49 L N -1.191 120.060 121.223 0.045 0.000 2.083 49 L HA -0.219 4.122 4.340 0.000 0.000 0.209 49 L C 2.487 179.409 176.870 0.086 0.000 1.083 49 L CA 2.031 56.919 54.840 0.081 0.000 0.752 49 L CB -0.435 41.725 42.059 0.168 0.000 0.899 49 L HN 0.468 nan 8.230 nan 0.000 0.433 50 Y N 0.745 121.013 120.300 -0.053 0.000 2.114 50 Y HA -0.317 4.234 4.550 0.000 0.000 0.282 50 Y C 2.329 178.194 175.900 -0.060 0.000 1.165 50 Y CA 2.046 60.107 58.100 -0.065 0.000 1.148 50 Y CB -0.246 38.080 38.460 -0.223 0.000 0.972 50 Y HN 0.104 nan 8.280 nan 0.000 0.504 51 I N -0.233 120.261 120.570 -0.126 0.000 2.500 51 I HA -0.219 3.951 4.170 0.000 0.000 0.252 51 I C 2.480 178.443 176.117 -0.257 0.000 1.142 51 I CA 1.162 62.304 61.300 -0.263 0.000 1.451 51 I CB -0.358 37.567 38.000 -0.125 0.000 1.093 51 I HN 0.144 nan 8.210 nan 0.000 0.430 52 K N 1.404 121.687 120.400 -0.194 0.000 2.057 52 K HA -0.145 4.175 4.320 0.000 0.000 0.207 52 K C 2.137 178.485 176.600 -0.420 0.000 1.049 52 K CA 1.274 57.382 56.287 -0.299 0.000 0.931 52 K CB -0.009 32.379 32.500 -0.186 0.000 0.714 52 K HN 0.244 nan 8.250 nan 0.000 0.440 53 L N -0.135 120.963 121.223 -0.207 0.000 2.131 53 L HA -0.190 4.151 4.340 0.000 0.000 0.210 53 L C 2.144 178.842 176.870 -0.287 0.000 1.092 53 L CA 1.261 56.044 54.840 -0.095 0.000 0.759 53 L CB -0.447 41.649 42.059 0.061 0.000 0.903 53 L HN 0.296 nan 8.230 nan 0.000 0.435 54 H N -0.939 117.729 119.070 -0.669 0.000 2.389 54 H HA -0.136 4.420 4.556 0.000 0.000 0.299 54 H C 2.227 176.879 175.328 -1.127 0.000 1.081 54 H CA 1.399 56.743 56.048 -1.174 0.000 1.345 54 H CB -0.072 28.691 29.762 -1.665 0.000 1.393 54 H HN 0.236 nan 8.280 nan 0.000 0.520 55 N N 0.249 118.616 118.700 -0.555 0.000 2.036 55 N HA -0.212 4.528 4.740 0.000 0.000 0.195 55 N C 1.413 176.874 175.510 -0.081 0.000 1.037 55 N CA 1.649 54.574 53.050 -0.208 0.000 0.855 55 N CB -0.338 37.998 38.487 -0.251 0.000 1.033 55 N HN 0.297 nan 8.380 nan 0.000 0.423 56 Y N 0.448 120.750 120.300 0.003 0.000 2.181 56 Y HA -0.134 4.416 4.550 0.000 0.000 0.288 56 Y C 2.612 178.538 175.900 0.042 0.000 1.146 56 Y CA 1.354 59.485 58.100 0.052 0.000 1.164 56 Y CB -1.427 37.038 38.460 0.008 0.000 0.982 56 Y HN 0.386 nan 8.280 nan 0.000 0.515 57 H N -0.957 118.077 119.070 -0.060 0.000 2.353 57 H HA -0.231 4.326 4.556 0.000 0.000 0.298 57 H C 1.544 176.960 175.328 0.146 0.000 1.103 57 H CA 2.463 58.421 56.048 -0.151 0.000 1.293 57 H CB -0.318 29.169 29.762 -0.458 0.000 1.372 57 H HN 0.234 nan 8.280 nan 0.000 0.501 58 W N -0.528 120.781 121.300 0.014 0.000 2.539 58 W HA 0.074 4.734 4.660 0.000 0.000 0.281 58 W C 1.551 178.000 176.519 -0.116 0.000 1.220 58 W CA 0.947 58.208 57.345 -0.140 0.000 1.332 58 W CB -0.765 28.436 29.460 -0.430 0.000 1.095 58 W HN 0.491 nan 8.180 nan 0.000 0.571 59 H N -0.364 118.984 119.070 0.465 0.000 2.586 59 H HA 0.156 4.712 4.556 0.000 0.000 0.273 59 H C 1.069 176.629 175.328 0.386 0.000 0.997 59 H CA -0.235 56.035 56.048 0.371 0.000 1.177 59 H CB 0.135 30.083 29.762 0.310 0.000 1.471 59 H HN -0.086 nan 8.280 nan 0.000 0.538 60 I N -0.694 120.160 120.570 0.474 0.000 3.004 60 I HA 0.217 4.387 4.170 0.000 0.000 0.287 60 I C -0.427 175.982 176.117 0.487 0.000 1.144 60 I CA -0.836 60.688 61.300 0.372 0.000 1.353 60 I CB 0.421 38.566 38.000 0.241 0.000 1.417 60 I HN 0.002 nan 8.210 nan 0.000 0.602 61 Y N 1.038 121.483 120.300 0.242 0.000 2.609 61 Y HA 0.892 5.443 4.550 0.000 0.000 0.336 61 Y C -0.437 175.542 175.900 0.132 0.000 1.129 61 Y CA -0.663 57.524 58.100 0.146 0.000 1.040 61 Y CB 1.174 39.653 38.460 0.032 0.000 1.310 61 Y HN 1.158 nan 8.280 nan 0.000 0.460 62 G N 1.532 110.446 108.800 0.191 0.000 2.339 62 G HA2 0.062 4.022 3.960 0.000 0.000 0.381 62 G HA3 0.062 4.022 3.960 0.000 0.000 0.381 62 G C -0.652 174.319 174.900 0.117 0.000 1.400 62 G CA -0.440 44.709 45.100 0.082 0.000 1.002 62 G HN 0.861 nan 8.290 nan 0.000 0.633 63 I N 0.329 120.942 120.570 0.072 0.000 2.335 63 I HA -0.078 4.092 4.170 0.000 0.000 0.251 63 I C 2.085 178.247 176.117 0.074 0.000 1.129 63 I CA 1.848 63.188 61.300 0.066 0.000 1.402 63 I CB -0.487 37.535 38.000 0.036 0.000 1.069 63 I HN 0.679 nan 8.210 nan 0.000 0.424 64 E N -0.499 119.734 120.200 0.054 0.000 2.476 64 E HA -0.083 4.267 4.350 0.000 0.000 0.191 64 E C 1.456 178.081 176.600 0.041 0.000 1.064 64 E CA -0.178 56.238 56.400 0.027 0.000 0.866 64 E CB -0.549 29.139 29.700 -0.019 0.000 0.952 64 E HN 0.319 nan 8.360 nan 0.000 0.492 65 F N 2.373 122.311 119.950 -0.020 0.000 2.037 65 F HA -0.419 4.108 4.527 0.000 0.000 0.296 65 F C 2.131 177.934 175.800 0.004 0.000 1.132 65 F CA 2.259 60.252 58.000 -0.011 0.000 1.211 65 F CB -0.137 38.853 39.000 -0.017 0.000 0.951 65 F HN -0.039 nan 8.300 nan 0.000 0.503 66 K N -0.557 119.798 120.400 -0.076 0.000 2.044 66 K HA -0.307 4.013 4.320 0.000 0.000 0.210 66 K C 2.058 178.563 176.600 -0.158 0.000 1.049 66 K CA 2.142 58.341 56.287 -0.148 0.000 0.927 66 K CB -0.238 32.281 32.500 0.031 0.000 0.713 66 K HN 0.358 nan 8.250 nan 0.000 0.443 67 Q N 0.022 119.755 119.800 -0.112 0.000 2.050 67 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 67 Q C 2.080 177.980 176.000 -0.167 0.000 0.980 67 Q CA 1.518 57.252 55.803 -0.115 0.000 0.840 67 Q CB -0.168 28.518 28.738 -0.085 0.000 0.898 67 Q HN 0.142 nan 8.270 nan 0.000 0.424 68 V N -0.100 119.703 119.914 -0.185 0.000 2.453 68 V HA -0.242 3.878 4.120 0.000 0.000 0.247 68 V C 2.084 178.039 176.094 -0.232 0.000 1.048 68 V CA 1.925 64.106 62.300 -0.199 0.000 1.049 68 V CB -0.619 31.112 31.823 -0.153 0.000 0.672 68 V HN 0.443 nan 8.190 nan 0.000 0.457 69 H N 0.944 119.726 119.070 -0.481 0.000 2.319 69 H HA -0.195 4.361 4.556 0.000 0.000 0.299 69 H C 2.274 177.484 175.328 -0.197 0.000 1.092 69 H CA 2.423 58.162 56.048 -0.515 0.000 1.302 69 H CB 0.033 29.192 29.762 -1.006 0.000 1.373 69 H HN 0.520 nan 8.280 nan 0.000 0.497 70 E N -0.578 119.506 120.200 -0.194 0.000 2.107 70 E HA -0.108 4.242 4.350 0.000 0.000 0.191 70 E C 2.174 178.578 176.600 -0.328 0.000 0.982 70 E CA 0.846 57.115 56.400 -0.219 0.000 0.809 70 E CB -0.085 29.535 29.700 -0.133 0.000 0.756 70 E HN 0.350 nan 8.360 nan 0.000 0.459 71 L N 0.871 121.888 121.223 -0.344 0.000 2.017 71 L HA -0.186 4.154 4.340 0.000 0.000 0.208 71 L C 1.942 178.388 176.870 -0.707 0.000 1.073 71 L CA 1.482 56.011 54.840 -0.520 0.000 0.745 71 L CB -0.378 41.395 42.059 -0.477 0.000 0.894 71 L HN 0.116 nan 8.230 nan 0.000 0.432 72 L N -0.007 120.936 121.223 -0.467 0.000 2.079 72 L HA -0.226 4.114 4.340 0.000 0.000 0.210 72 L C 2.624 179.152 176.870 -0.571 0.000 1.081 72 L CA 1.993 56.643 54.840 -0.317 0.000 0.752 72 L CB -1.410 40.592 42.059 -0.094 0.000 0.896 72 L HN 0.572 nan 8.230 nan 0.000 0.433 73 E N -0.305 119.384 120.200 -0.851 0.000 2.072 73 E HA -0.218 4.132 4.350 0.000 0.000 0.191 73 E C 1.958 177.931 176.600 -1.044 0.000 0.985 73 E CA 1.135 56.594 56.400 -1.568 0.000 0.801 73 E CB 0.051 29.115 29.700 -1.060 0.000 0.750 73 E HN 0.525 nan 8.360 nan 0.000 0.452 74 E N -0.528 119.321 120.200 -0.585 0.000 2.097 74 E HA -0.221 4.129 4.350 0.000 0.000 0.196 74 E C 1.995 178.513 176.600 -0.136 0.000 1.000 74 E CA 1.371 57.574 56.400 -0.328 0.000 0.804 74 E CB -0.176 29.351 29.700 -0.287 0.000 0.740 74 E HN 0.379 nan 8.360 nan 0.000 0.454 75 Y N -0.125 120.065 120.300 -0.183 0.000 2.097 75 Y HA -0.250 4.300 4.550 0.000 0.000 0.282 75 Y C 2.376 178.312 175.900 0.060 0.000 1.152 75 Y CA 1.241 59.347 58.100 0.010 0.000 1.136 75 Y CB -1.310 37.243 38.460 0.155 0.000 0.975 75 Y HN 0.312 nan 8.280 nan 0.000 0.498 76 Y N -1.812 118.549 120.300 0.102 0.000 2.439 76 Y HA 0.060 4.610 4.550 0.000 0.000 0.292 76 Y C 2.079 178.101 175.900 0.203 0.000 1.130 76 Y CA 0.128 58.276 58.100 0.079 0.000 1.254 76 Y CB -1.535 36.742 38.460 -0.305 0.000 1.000 76 Y HN -0.114 nan 8.280 nan 0.000 0.554 77 V N -0.045 119.990 119.914 0.201 0.000 2.379 77 V HA -0.232 3.888 4.120 0.000 0.000 0.245 77 V C 2.726 178.915 176.094 0.159 0.000 1.044 77 V CA 2.003 64.424 62.300 0.202 0.000 1.036 77 V CB -0.733 31.099 31.823 0.015 0.000 0.664 77 V HN 0.589 nan 8.190 nan 0.000 0.453 78 S N -0.456 115.315 115.700 0.119 0.000 2.368 78 S HA -0.162 4.308 4.470 0.000 0.000 0.225 78 S C 2.010 176.672 174.600 0.104 0.000 1.030 78 S CA 1.862 60.114 58.200 0.087 0.000 0.999 78 S CB -0.155 63.089 63.200 0.073 0.000 0.844 78 S HN 0.298 nan 8.310 nan 0.000 0.459 79 V N 0.894 120.916 119.914 0.179 0.000 2.343 79 V HA -0.119 4.001 4.120 0.000 0.000 0.247 79 V C 2.744 178.945 176.094 0.179 0.000 1.051 79 V CA 2.294 64.713 62.300 0.197 0.000 1.036 79 V CB -1.117 30.883 31.823 0.295 0.000 0.654 79 V HN 0.593 nan 8.190 nan 0.000 0.451 80 T N -1.229 113.425 114.554 0.166 0.000 2.962 80 T HA -0.176 4.174 4.350 0.000 0.000 0.270 80 T C 1.837 176.614 174.700 0.127 0.000 1.088 80 T CA 1.609 63.706 62.100 -0.005 0.000 1.127 80 T CB -0.080 68.657 68.868 -0.219 0.000 0.883 80 T HN 0.658 nan 8.240 nan 0.000 0.493 81 E N 0.053 120.320 120.200 0.112 0.000 2.046 81 E HA -0.045 4.305 4.350 0.000 0.000 0.190 81 E C 2.357 179.000 176.600 0.072 0.000 0.982 81 E CA 0.932 57.379 56.400 0.079 0.000 0.800 81 E CB -0.229 29.500 29.700 0.048 0.000 0.756 81 E HN 0.514 nan 8.360 nan 0.000 0.449 82 A N 0.716 123.577 122.820 0.068 0.000 1.933 82 A HA -0.171 4.149 4.320 0.000 0.000 0.218 82 A C 1.984 179.635 177.584 0.112 0.000 1.175 82 A CA 1.223 53.280 52.037 0.033 0.000 0.628 82 A CB -0.899 18.095 19.000 -0.010 0.000 0.814 82 A HN 0.515 nan 8.150 nan 0.000 0.444 83 F N 1.195 121.144 119.950 -0.002 0.000 2.065 83 F HA -0.253 4.274 4.527 0.000 0.000 0.298 83 F C 1.832 177.625 175.800 -0.012 0.000 1.112 83 F CA 2.419 60.411 58.000 -0.013 0.000 1.212 83 F CB -0.499 38.454 39.000 -0.079 0.000 0.975 83 F HN 0.358 nan 8.300 nan 0.000 0.476 84 D N -0.796 119.644 120.400 0.066 0.000 2.117 84 D HA -0.169 4.471 4.640 0.000 0.000 0.198 84 D C 2.388 178.643 176.300 -0.076 0.000 0.982 84 D CA 2.105 56.069 54.000 -0.060 0.000 0.828 84 D CB -0.276 40.556 40.800 0.053 0.000 0.967 84 D HN 0.450 nan 8.370 nan 0.000 0.464 85 T N -1.531 113.003 114.554 -0.032 0.000 2.821 85 T HA -0.090 4.260 4.350 0.000 0.000 0.267 85 T C 2.211 176.884 174.700 -0.045 0.000 1.046 85 T CA 0.802 62.879 62.100 -0.038 0.000 1.139 85 T CB -0.553 68.294 68.868 -0.035 0.000 0.871 85 T HN 0.179 nan 8.240 nan 0.000 0.454 86 I N 1.638 122.184 120.570 -0.040 0.000 2.252 86 I HA -0.025 4.145 4.170 0.000 0.000 0.245 86 I C 3.208 179.299 176.117 -0.043 0.000 1.102 86 I CA 1.026 62.322 61.300 -0.006 0.000 1.385 86 I CB -0.558 37.488 38.000 0.077 0.000 1.064 86 I HN 0.364 nan 8.210 nan 0.000 0.414 87 A N 0.622 123.359 122.820 -0.138 0.000 1.902 87 A HA -0.223 4.097 4.320 0.000 0.000 0.217 87 A C 2.165 179.692 177.584 -0.096 0.000 1.181 87 A CA 1.670 53.606 52.037 -0.168 0.000 0.623 87 A CB -0.557 18.239 19.000 -0.341 0.000 0.818 87 A HN 0.471 nan 8.150 nan 0.000 0.443 88 E N -0.978 119.172 120.200 -0.084 0.000 2.204 88 E HA -0.185 4.165 4.350 0.000 0.000 0.194 88 E C 2.189 178.770 176.600 -0.032 0.000 0.989 88 E CA 1.004 57.374 56.400 -0.051 0.000 0.824 88 E CB -0.138 29.537 29.700 -0.042 0.000 0.756 88 E HN 0.447 nan 8.360 nan 0.000 0.477 89 R N 1.440 121.924 120.500 -0.026 0.000 2.092 89 R HA -0.102 4.238 4.340 0.000 0.000 0.231 89 R C 2.110 178.406 176.300 -0.007 0.000 1.119 89 R CA 0.763 56.856 56.100 -0.012 0.000 0.970 89 R CB -0.746 29.553 30.300 -0.002 0.000 0.864 89 R HN 0.153 nan 8.270 nan 0.000 0.440 90 L N 0.341 121.559 121.223 -0.009 0.000 2.042 90 L HA -0.073 4.267 4.340 0.000 0.000 0.210 90 L C 1.982 178.846 176.870 -0.011 0.000 1.076 90 L CA 1.721 56.557 54.840 -0.007 0.000 0.749 90 L CB -0.577 41.476 42.059 -0.011 0.000 0.893 90 L HN 0.277 nan 8.230 nan 0.000 0.432 91 L N -1.287 119.925 121.223 -0.019 0.000 2.046 91 L HA -0.255 4.085 4.340 0.000 0.000 0.208 91 L C 2.577 179.440 176.870 -0.012 0.000 1.077 91 L CA 1.370 56.200 54.840 -0.017 0.000 0.747 91 L CB -0.606 41.440 42.059 -0.021 0.000 0.896 91 L HN 0.369 nan 8.230 nan 0.000 0.432 92 Q N -0.055 119.738 119.800 -0.011 0.000 2.170 92 Q HA -0.151 4.189 4.340 0.000 0.000 0.203 92 Q C 2.066 178.063 176.000 -0.006 0.000 0.976 92 Q CA 1.119 56.917 55.803 -0.009 0.000 0.858 92 Q CB -0.114 28.618 28.738 -0.009 0.000 0.907 92 Q HN 0.524 nan 8.270 nan 0.000 0.433 93 L N -0.453 120.767 121.223 -0.005 0.000 2.650 93 L HA 0.064 4.404 4.340 0.000 0.000 0.235 93 L C 1.066 177.934 176.870 -0.003 0.000 1.149 93 L CA 0.468 55.306 54.840 -0.002 0.000 0.887 93 L CB -0.265 41.794 42.059 0.001 0.000 1.021 93 L HN 0.480 nan 8.230 nan 0.000 0.441 94 G N -0.490 108.307 108.800 -0.005 0.000 2.175 94 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 94 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 94 G C 0.314 175.211 174.900 -0.005 0.000 0.982 94 G CA 0.055 45.152 45.100 -0.005 0.000 0.641 94 G HN 0.514 nan 8.290 nan 0.000 0.527 95 A N -0.550 122.267 122.820 -0.005 0.000 2.248 95 A HA 0.848 5.168 4.320 0.000 0.000 0.316 95 A C 0.238 177.818 177.584 -0.007 0.000 1.101 95 A CA -0.287 51.747 52.037 -0.005 0.000 0.875 95 A CB 0.714 19.712 19.000 -0.004 0.000 1.207 95 A HN 0.420 nan 8.150 nan 0.000 0.504 96 Q N -0.297 119.499 119.800 -0.006 0.000 2.306 96 Q HA 0.582 4.922 4.340 0.000 0.000 0.265 96 Q C -0.479 175.518 176.000 -0.005 0.000 1.022 96 Q CA -0.757 55.041 55.803 -0.007 0.000 0.853 96 Q CB 2.091 30.825 28.738 -0.007 0.000 1.327 96 Q HN 0.823 nan 8.270 nan 0.000 0.449 97 A N 3.160 125.975 122.820 -0.009 0.000 2.327 97 A HA 0.527 4.847 4.320 0.000 0.000 0.283 97 A C -2.112 175.487 177.584 0.026 0.000 1.127 97 A CA -1.360 50.676 52.037 -0.001 0.000 0.810 97 A CB -0.077 18.900 19.000 -0.038 0.000 1.066 97 A HN 0.460 nan 8.150 nan 0.000 0.492 98 P HA 0.288 nan 4.420 nan 0.000 0.267 98 P C -0.448 176.897 177.300 0.074 0.000 1.209 98 P CA 0.277 63.423 63.100 0.077 0.000 0.763 98 P CB 1.163 32.981 31.700 0.197 0.000 0.816 99 A N 2.316 125.074 122.820 -0.104 0.000 3.308 99 A HA 0.528 4.848 4.320 0.000 0.000 0.275 99 A C -0.036 177.411 177.584 -0.228 0.000 0.950 99 A CA -0.256 51.730 52.037 -0.085 0.000 0.987 99 A CB -0.146 18.859 19.000 0.008 0.000 1.146 99 A HN 0.603 nan 8.150 nan 0.000 0.488 100 S N -1.149 114.195 115.700 -0.594 0.000 2.565 100 S HA 0.465 4.935 4.470 0.000 0.000 0.274 100 S C 0.556 174.788 174.600 -0.614 0.000 1.144 100 S CA -0.566 57.390 58.200 -0.406 0.000 0.849 100 S CB 0.569 63.633 63.200 -0.226 0.000 1.103 100 S HN 0.177 nan 8.310 nan 0.000 0.455 101 M N 1.639 121.104 119.600 -0.226 0.000 2.229 101 M HA -0.032 4.448 4.480 0.000 0.000 0.264 101 M C 2.487 178.757 176.300 -0.049 0.000 1.063 101 M CA 1.937 57.212 55.300 -0.042 0.000 1.114 101 M CB -0.818 31.814 32.600 0.054 0.000 1.387 101 M HN 0.939 nan 8.290 nan 0.000 0.420 102 A N 0.801 123.571 122.820 -0.083 0.000 1.883 102 A HA -0.205 4.115 4.320 0.000 0.000 0.217 102 A C 1.938 179.492 177.584 -0.049 0.000 1.186 102 A CA 1.942 53.951 52.037 -0.047 0.000 0.624 102 A CB -0.708 18.263 19.000 -0.048 0.000 0.822 102 A HN 0.547 nan 8.150 nan 0.000 0.444 103 E N -1.284 118.838 120.200 -0.131 0.000 2.077 103 E HA -0.194 4.156 4.350 0.000 0.000 0.193 103 E C 1.927 178.552 176.600 0.043 0.000 0.989 103 E CA 1.419 57.768 56.400 -0.086 0.000 0.800 103 E CB -0.358 29.245 29.700 -0.161 0.000 0.746 103 E HN 0.748 nan 8.360 nan 0.000 0.452 104 Y N 0.859 121.195 120.300 0.060 0.000 2.128 104 Y HA -0.173 4.378 4.550 0.000 0.000 0.284 104 Y C 2.210 178.141 175.900 0.052 0.000 1.154 104 Y CA 0.704 58.848 58.100 0.073 0.000 1.149 104 Y CB -0.808 37.709 38.460 0.095 0.000 0.976 104 Y HN 0.033 nan 8.280 nan 0.000 0.505 105 L N -0.918 120.418 121.223 0.189 0.000 2.191 105 L HA -0.190 4.150 4.340 0.000 0.000 0.212 105 L C 2.497 179.415 176.870 0.080 0.000 1.103 105 L CA 1.055 55.962 54.840 0.110 0.000 0.769 105 L CB -0.676 41.426 42.059 0.072 0.000 0.908 105 L HN 0.201 nan 8.230 nan 0.000 0.438 106 A N -0.453 122.411 122.820 0.074 0.000 2.016 106 A HA 0.012 4.332 4.320 0.000 0.000 0.217 106 A C 2.114 179.736 177.584 0.063 0.000 1.162 106 A CA 0.888 52.957 52.037 0.053 0.000 0.662 106 A CB -0.168 18.853 19.000 0.034 0.000 0.812 106 A HN 0.376 nan 8.150 nan 0.000 0.450 107 L N -1.226 120.054 121.223 0.096 0.000 2.408 107 L HA 0.128 4.469 4.340 0.000 0.000 0.215 107 L C 1.366 178.292 176.870 0.094 0.000 1.081 107 L CA 0.110 55.005 54.840 0.092 0.000 0.840 107 L CB -0.065 42.065 42.059 0.118 0.000 1.002 107 L HN 0.280 nan 8.230 nan 0.000 0.468 108 S N 0.288 116.053 115.700 0.109 0.000 2.560 108 S HA 0.195 4.665 4.470 0.000 0.000 0.284 108 S C 1.102 175.732 174.600 0.050 0.000 1.327 108 S CA 0.073 58.326 58.200 0.088 0.000 1.055 108 S CB 1.254 64.503 63.200 0.082 0.000 0.868 108 S HN 0.317 nan 8.310 nan 0.000 0.506 109 G N 4.021 112.851 108.800 0.050 0.000 3.233 109 G HA2 0.284 4.244 3.960 0.000 0.000 0.234 109 G HA3 0.284 4.244 3.960 0.000 0.000 0.234 109 G C 0.114 174.824 174.900 -0.316 0.000 1.137 109 G CA -0.253 44.825 45.100 -0.037 0.000 0.763 109 G HN 0.677 nan 8.290 nan 0.000 0.549 110 I N 1.783 122.221 120.570 -0.220 0.000 2.354 110 I HA 0.460 4.630 4.170 0.000 0.000 0.292 110 I C 0.452 176.499 176.117 -0.116 0.000 0.989 110 I CA -0.937 60.215 61.300 -0.247 0.000 1.188 110 I CB 1.898 39.810 38.000 -0.146 0.000 1.342 110 I HN 0.021 nan 8.210 nan 0.000 0.457 111 A N 6.468 129.221 122.820 -0.112 0.000 2.401 111 A HA 0.292 4.612 4.320 0.000 0.000 0.259 111 A C 0.167 177.731 177.584 -0.034 0.000 1.103 111 A CA -0.361 51.643 52.037 -0.055 0.000 0.789 111 A CB 0.211 19.183 19.000 -0.046 0.000 1.035 111 A HN 0.745 nan 8.150 nan 0.000 0.491 112 E N 0.642 120.831 120.200 -0.019 0.000 2.373 112 E HA 0.184 4.534 4.350 0.000 0.000 0.263 112 E C -0.547 176.041 176.600 -0.020 0.000 1.073 112 E CA -0.383 56.004 56.400 -0.023 0.000 0.894 112 E CB 0.738 30.434 29.700 -0.008 0.000 1.008 112 E HN 0.632 nan 8.360 nan 0.000 0.420 113 E N 1.141 121.310 120.200 -0.051 0.000 2.180 113 E HA 0.008 4.358 4.350 0.000 0.000 0.283 113 E C 0.414 177.011 176.600 -0.004 0.000 1.061 113 E CA 0.029 56.410 56.400 -0.031 0.000 0.861 113 E CB 0.640 30.244 29.700 -0.159 0.000 1.056 113 E HN 0.529 nan 8.360 nan 0.000 0.407 114 T N 0.554 115.119 114.554 0.019 0.000 3.051 114 T HA 0.016 4.366 4.350 0.000 0.000 0.255 114 T C 0.545 175.256 174.700 0.018 0.000 1.085 114 T CA 0.147 62.257 62.100 0.018 0.000 1.109 114 T CB -0.239 68.638 68.868 0.016 0.000 0.921 114 T HN 0.536 nan 8.240 nan 0.000 0.488 115 E N 0.959 121.180 120.200 0.035 0.000 2.283 115 E HA 0.612 4.962 4.350 0.000 0.000 0.267 115 E C -0.995 175.612 176.600 0.011 0.000 1.045 115 E CA -1.048 55.369 56.400 0.028 0.000 0.884 115 E CB 1.020 30.753 29.700 0.056 0.000 1.106 115 E HN -0.044 nan 8.360 nan 0.000 0.408 116 K N 0.319 120.676 120.400 -0.071 0.000 2.306 116 K HA 0.252 4.572 4.320 0.000 0.000 0.236 116 K C -1.312 175.268 176.600 -0.033 0.000 1.013 116 K CA -0.825 55.302 56.287 -0.267 0.000 0.857 116 K CB 1.317 33.479 32.500 -0.564 0.000 1.214 116 K HN 0.744 nan 8.250 nan 0.000 0.449 117 E N 0.979 121.229 120.200 0.084 0.000 5.041 117 E HA -0.227 4.123 4.350 0.000 0.000 0.185 117 E C -1.477 175.320 176.600 0.328 0.000 1.775 117 E CA 0.193 56.731 56.400 0.230 0.000 1.128 117 E CB -0.470 29.270 29.700 0.066 0.000 1.025 117 E HN 0.518 nan 8.360 nan 0.000 0.332 118 I N 3.385 124.215 120.570 0.432 0.000 2.802 118 I HA 0.364 4.534 4.170 0.000 0.000 0.298 118 I C 0.163 176.302 176.117 0.037 0.000 1.176 118 I CA -0.677 60.790 61.300 0.278 0.000 1.025 118 I CB 2.134 40.282 38.000 0.247 0.000 1.243 118 I HN 0.373 nan 8.210 nan 0.000 0.424 119 T N 6.004 120.483 114.554 -0.125 0.000 2.903 119 T HA 0.222 4.572 4.350 0.000 0.000 0.314 119 T C 1.468 176.012 174.700 -0.261 0.000 1.078 119 T CA 0.177 62.045 62.100 -0.386 0.000 1.114 119 T CB 0.696 69.442 68.868 -0.204 0.000 0.987 119 T HN 0.423 nan 8.240 nan 0.000 0.548 120 I N 2.477 122.881 120.570 -0.277 0.000 2.202 120 I HA -0.170 4.001 4.170 0.000 0.000 0.242 120 I C 2.543 178.563 176.117 -0.162 0.000 1.091 120 I CA 1.248 62.445 61.300 -0.172 0.000 1.368 120 I CB -0.398 37.523 38.000 -0.131 0.000 1.058 120 I HN 0.601 nan 8.210 nan 0.000 0.410 121 V N -2.637 117.190 119.914 -0.146 0.000 2.515 121 V HA -0.181 3.940 4.120 0.000 0.000 0.250 121 V C 2.315 178.326 176.094 -0.138 0.000 1.058 121 V CA 1.955 64.181 62.300 -0.124 0.000 1.064 121 V CB -0.774 30.993 31.823 -0.094 0.000 0.675 121 V HN 0.269 nan 8.190 nan 0.000 0.461 122 S N 1.054 116.669 115.700 -0.142 0.000 2.368 122 S HA 0.043 4.513 4.470 0.000 0.000 0.224 122 S C 2.293 176.749 174.600 -0.239 0.000 1.029 122 S CA 1.522 59.639 58.200 -0.138 0.000 0.988 122 S CB -0.556 62.591 63.200 -0.087 0.000 0.838 122 S HN 0.902 nan 8.310 nan 0.000 0.462 123 A N 1.639 124.265 122.820 -0.323 0.000 1.877 123 A HA 0.012 4.332 4.320 0.000 0.000 0.216 123 A C 2.106 179.333 177.584 -0.596 0.000 1.186 123 A CA 1.120 52.748 52.037 -0.681 0.000 0.620 123 A CB -0.779 17.891 19.000 -0.551 0.000 0.822 123 A HN 0.441 nan 8.150 nan 0.000 0.443 124 L N -0.782 120.244 121.223 -0.330 0.000 2.083 124 L HA -0.198 4.142 4.340 0.000 0.000 0.209 124 L C 3.089 179.829 176.870 -0.215 0.000 1.083 124 L CA 1.045 55.748 54.840 -0.229 0.000 0.752 124 L CB -0.632 41.343 42.059 -0.139 0.000 0.899 124 L HN 0.453 nan 8.230 nan 0.000 0.433 125 A N 0.261 122.967 122.820 -0.190 0.000 1.933 125 A HA -0.203 4.117 4.320 0.000 0.000 0.218 125 A C 2.390 179.881 177.584 -0.155 0.000 1.175 125 A CA 1.479 53.433 52.037 -0.139 0.000 0.628 125 A CB -0.421 18.515 19.000 -0.106 0.000 0.814 125 A HN 0.340 nan 8.150 nan 0.000 0.444 126 R N -0.503 119.867 120.500 -0.217 0.000 2.073 126 R HA -0.079 4.261 4.340 0.000 0.000 0.229 126 R C 2.200 178.383 176.300 -0.195 0.000 1.120 126 R CA 1.481 57.477 56.100 -0.174 0.000 0.967 126 R CB -0.657 29.544 30.300 -0.165 0.000 0.862 126 R HN 0.586 nan 8.270 nan 0.000 0.436 127 V N -0.018 119.703 119.914 -0.322 0.000 2.515 127 V HA -0.178 3.942 4.120 0.000 0.000 0.250 127 V C 2.178 177.897 176.094 -0.626 0.000 1.058 127 V CA 1.759 63.761 62.300 -0.496 0.000 1.064 127 V CB -0.467 31.003 31.823 -0.587 0.000 0.675 127 V HN 0.194 nan 8.190 nan 0.000 0.461 128 K N 0.453 120.644 120.400 -0.348 0.000 2.057 128 K HA -0.232 4.088 4.320 0.000 0.000 0.207 128 K C 2.552 179.130 176.600 -0.036 0.000 1.049 128 K CA 1.909 58.108 56.287 -0.146 0.000 0.931 128 K CB -0.320 32.142 32.500 -0.064 0.000 0.714 128 K HN 0.508 nan 8.250 nan 0.000 0.440 129 R N 0.399 120.867 120.500 -0.054 0.000 2.073 129 R HA -0.147 4.193 4.340 0.000 0.000 0.234 129 R C 1.596 177.938 176.300 0.070 0.000 1.134 129 R CA 2.121 58.229 56.100 0.014 0.000 0.952 129 R CB -0.131 30.162 30.300 -0.012 0.000 0.850 129 R HN 0.286 nan 8.270 nan 0.000 0.433 130 D N -0.358 120.050 120.400 0.014 0.000 2.144 130 D HA -0.147 4.493 4.640 0.000 0.000 0.200 130 D C 1.712 178.189 176.300 0.297 0.000 0.978 130 D CA 0.936 54.998 54.000 0.105 0.000 0.833 130 D CB -0.158 40.656 40.800 0.022 0.000 0.961 130 D HN 0.159 nan 8.370 nan 0.000 0.470 131 F N 1.614 121.601 119.950 0.062 0.000 2.171 131 F HA -0.053 4.474 4.527 0.000 0.000 0.300 131 F C 2.327 178.173 175.800 0.076 0.000 1.090 131 F CA 0.640 58.667 58.000 0.044 0.000 1.293 131 F CB -0.815 38.159 39.000 -0.044 0.000 1.013 131 F HN 0.052 nan 8.300 nan 0.000 0.486 132 E N -1.221 119.144 120.200 0.275 0.000 2.106 132 E HA -0.260 4.090 4.350 0.000 0.000 0.192 132 E C 2.053 178.750 176.600 0.161 0.000 0.984 132 E CA 1.310 57.817 56.400 0.178 0.000 0.806 132 E CB -0.540 29.241 29.700 0.136 0.000 0.750 132 E HN 0.500 nan 8.360 nan 0.000 0.458 133 Y N 1.492 121.838 120.300 0.077 0.000 2.145 133 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 133 Y C 1.919 177.829 175.900 0.017 0.000 1.145 133 Y CA 1.388 59.513 58.100 0.042 0.000 1.148 133 Y CB -0.211 38.269 38.460 0.033 0.000 0.981 133 Y HN -0.060 nan 8.280 nan 0.000 0.507 134 L N -0.688 120.583 121.223 0.080 0.000 2.046 134 L HA -0.236 4.105 4.340 0.000 0.000 0.208 134 L C 2.859 179.673 176.870 -0.092 0.000 1.077 134 L CA 1.620 56.385 54.840 -0.126 0.000 0.747 134 L CB -0.805 41.351 42.059 0.162 0.000 0.896 134 L HN 0.294 nan 8.230 nan 0.000 0.432 135 S N -0.585 115.166 115.700 0.084 0.000 2.359 135 S HA -0.221 4.250 4.470 0.000 0.000 0.224 135 S C 2.134 176.751 174.600 0.027 0.000 1.035 135 S CA 2.163 60.430 58.200 0.111 0.000 1.018 135 S CB -0.289 62.962 63.200 0.084 0.000 0.876 135 S HN 0.664 nan 8.310 nan 0.000 0.448 136 T N 0.024 114.547 114.554 -0.052 0.000 2.821 136 T HA 0.009 4.360 4.350 0.000 0.000 0.267 136 T C 2.035 176.663 174.700 -0.120 0.000 1.046 136 T CA 0.622 62.679 62.100 -0.071 0.000 1.139 136 T CB -0.382 68.439 68.868 -0.077 0.000 0.871 136 T HN 0.199 nan 8.240 nan 0.000 0.454 137 R N 0.293 120.629 120.500 -0.274 0.000 2.073 137 R HA 0.074 4.414 4.340 0.000 0.000 0.234 137 R C 2.185 178.440 176.300 -0.076 0.000 1.134 137 R CA 1.102 57.043 56.100 -0.265 0.000 0.952 137 R CB -1.092 28.902 30.300 -0.511 0.000 0.850 137 R HN 0.464 nan 8.270 nan 0.000 0.433 138 F N 1.026 120.911 119.950 -0.109 0.000 2.171 138 F HA -0.101 4.427 4.527 0.000 0.000 0.300 138 F C 2.611 178.371 175.800 -0.067 0.000 1.090 138 F CA 0.999 58.889 58.000 -0.184 0.000 1.293 138 F CB -0.656 38.182 39.000 -0.270 0.000 1.013 138 F HN -0.049 nan 8.300 nan 0.000 0.486 139 S N -0.410 115.364 115.700 0.123 0.000 2.382 139 S HA -0.233 4.237 4.470 0.000 0.000 0.228 139 S C 1.945 176.578 174.600 0.056 0.000 1.027 139 S CA 1.247 59.486 58.200 0.065 0.000 0.991 139 S CB -0.379 62.840 63.200 0.033 0.000 0.823 139 S HN 0.492 nan 8.310 nan 0.000 0.469 140 Q N 0.261 120.091 119.800 0.050 0.000 2.084 140 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 140 Q C 2.257 178.296 176.000 0.066 0.000 0.978 140 Q CA 1.613 57.440 55.803 0.039 0.000 0.844 140 Q CB -0.510 28.238 28.738 0.016 0.000 0.898 140 Q HN 0.453 nan 8.270 nan 0.000 0.426 141 T N 1.264 115.896 114.554 0.130 0.000 2.777 141 T HA -0.198 4.152 4.350 0.000 0.000 0.266 141 T C 1.802 176.563 174.700 0.103 0.000 1.040 141 T CA 1.569 63.764 62.100 0.157 0.000 1.141 141 T CB -0.212 68.868 68.868 0.352 0.000 0.868 141 T HN 0.350 nan 8.240 nan 0.000 0.444 142 Q N 1.600 121.453 119.800 0.089 0.000 2.124 142 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 142 Q C 2.042 178.060 176.000 0.030 0.000 0.977 142 Q CA 1.592 57.422 55.803 0.044 0.000 0.850 142 Q CB -1.128 27.623 28.738 0.022 0.000 0.901 142 Q HN 0.345 nan 8.270 nan 0.000 0.429 143 V N 0.717 120.649 119.914 0.031 0.000 2.343 143 V HA -0.218 3.903 4.120 0.000 0.000 0.247 143 V C 2.417 178.523 176.094 0.018 0.000 1.051 143 V CA 1.780 64.091 62.300 0.019 0.000 1.036 143 V CB -0.656 31.177 31.823 0.016 0.000 0.654 143 V HN 0.461 nan 8.190 nan 0.000 0.451 144 L N -0.171 121.067 121.223 0.025 0.000 2.017 144 L HA -0.191 4.149 4.340 0.000 0.000 0.208 144 L C 2.598 179.480 176.870 0.019 0.000 1.073 144 L CA 1.856 56.709 54.840 0.021 0.000 0.745 144 L CB -0.505 41.570 42.059 0.026 0.000 0.894 144 L HN 0.363 nan 8.230 nan 0.000 0.432 145 A N -0.560 122.276 122.820 0.026 0.000 1.902 145 A HA -0.182 4.138 4.320 0.000 0.000 0.217 145 A C 2.406 179.996 177.584 0.010 0.000 1.181 145 A CA 1.667 53.715 52.037 0.019 0.000 0.623 145 A CB -0.806 18.209 19.000 0.024 0.000 0.818 145 A HN 0.534 nan 8.150 nan 0.000 0.443 146 A N 0.009 122.834 122.820 0.009 0.000 1.877 146 A HA -0.180 4.140 4.320 0.000 0.000 0.216 146 A C 1.899 179.484 177.584 0.003 0.000 1.186 146 A CA 1.622 53.661 52.037 0.003 0.000 0.620 146 A CB -0.566 18.436 19.000 0.002 0.000 0.822 146 A HN 0.633 nan 8.150 nan 0.000 0.443 147 E N 0.201 120.403 120.200 0.004 0.000 2.268 147 E HA -0.097 4.253 4.350 0.000 0.000 0.195 147 E C 1.828 178.430 176.600 0.003 0.000 0.995 147 E CA 1.173 57.575 56.400 0.003 0.000 0.836 147 E CB -0.134 29.568 29.700 0.004 0.000 0.763 147 E HN 0.751 nan 8.360 nan 0.000 0.491 148 S N -0.930 114.772 115.700 0.004 0.000 2.577 148 S HA 0.262 4.732 4.470 0.000 0.000 0.219 148 S C 1.482 176.083 174.600 0.002 0.000 0.962 148 S CA 0.178 58.380 58.200 0.003 0.000 0.921 148 S CB 0.677 63.879 63.200 0.005 0.000 0.789 148 S HN 0.317 nan 8.310 nan 0.000 0.497 149 G N 1.707 110.508 108.800 0.001 0.000 2.148 149 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 149 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 149 G C -0.100 174.799 174.900 -0.000 0.000 0.981 149 G CA 0.185 45.285 45.100 -0.001 0.000 0.670 149 G HN 0.610 nan 8.290 nan 0.000 0.528 150 D N 0.931 121.332 120.400 0.002 0.000 2.551 150 D HA 0.585 5.225 4.640 0.000 0.000 0.223 150 D C 1.718 178.018 176.300 -0.000 0.000 1.144 150 D CA 0.639 54.640 54.000 0.002 0.000 1.025 150 D CB 0.055 40.859 40.800 0.007 0.000 1.085 150 D HN 0.449 nan 8.370 nan 0.000 0.506 151 A N 2.476 125.294 122.820 -0.004 0.000 1.917 151 A HA -0.180 4.140 4.320 0.000 0.000 0.219 151 A C 2.326 179.903 177.584 -0.010 0.000 1.182 151 A CA 1.380 53.413 52.037 -0.008 0.000 0.633 151 A CB -0.487 18.508 19.000 -0.009 0.000 0.819 151 A HN 0.428 nan 8.150 nan 0.000 0.448 152 V N -0.371 119.537 119.914 -0.009 0.000 2.255 152 V HA -0.255 3.865 4.120 0.000 0.000 0.247 152 V C 2.759 178.846 176.094 -0.013 0.000 1.051 152 V CA 2.568 64.861 62.300 -0.012 0.000 1.018 152 V CB -1.336 30.481 31.823 -0.010 0.000 0.641 152 V HN 0.622 nan 8.190 nan 0.000 0.445 153 T N -0.623 113.929 114.554 -0.004 0.000 2.788 153 T HA -0.220 4.130 4.350 0.000 0.000 0.268 153 T C 1.785 176.483 174.700 -0.004 0.000 1.044 153 T CA 1.656 63.758 62.100 0.003 0.000 1.139 153 T CB -0.413 68.467 68.868 0.021 0.000 0.867 153 T HN 0.547 nan 8.240 nan 0.000 0.454 154 D N 1.113 121.510 120.400 -0.005 0.000 2.092 154 D HA -0.086 4.554 4.640 0.000 0.000 0.193 154 D C 2.433 178.715 176.300 -0.031 0.000 0.994 154 D CA 1.691 55.684 54.000 -0.011 0.000 0.828 154 D CB -0.809 39.985 40.800 -0.009 0.000 0.963 154 D HN 0.416 nan 8.370 nan 0.000 0.450 155 G N 0.598 109.379 108.800 -0.032 0.000 2.440 155 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 155 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 155 G C 2.069 176.931 174.900 -0.064 0.000 1.154 155 G CA 0.807 45.880 45.100 -0.044 0.000 0.767 155 G HN 0.393 nan 8.290 nan 0.000 0.552 156 I N 0.095 120.629 120.570 -0.061 0.000 2.179 156 I HA -0.148 4.022 4.170 0.000 0.000 0.242 156 I C 2.561 178.593 176.117 -0.142 0.000 1.088 156 I CA 0.763 62.012 61.300 -0.084 0.000 1.357 156 I CB -0.174 37.790 38.000 -0.060 0.000 1.051 156 I HN 0.089 nan 8.210 nan 0.000 0.409 157 I N 0.422 120.913 120.570 -0.132 0.000 2.252 157 I HA -0.239 3.932 4.170 0.000 0.000 0.245 157 I C 2.537 178.517 176.117 -0.228 0.000 1.102 157 I CA 1.684 62.852 61.300 -0.221 0.000 1.385 157 I CB -0.727 37.219 38.000 -0.090 0.000 1.064 157 I HN 0.150 nan 8.210 nan 0.000 0.414 158 T N 0.088 114.562 114.554 -0.133 0.000 2.759 158 T HA -0.182 4.168 4.350 0.000 0.000 0.269 158 T C 1.557 176.175 174.700 -0.137 0.000 1.042 158 T CA 1.605 63.636 62.100 -0.114 0.000 1.140 158 T CB -0.331 68.494 68.868 -0.072 0.000 0.864 158 T HN 0.293 nan 8.240 nan 0.000 0.455 159 D N 0.939 121.256 120.400 -0.138 0.000 2.117 159 D HA -0.018 4.622 4.640 0.000 0.000 0.197 159 D C 2.048 178.241 176.300 -0.179 0.000 0.987 159 D CA 0.789 54.710 54.000 -0.132 0.000 0.829 159 D CB -0.337 40.395 40.800 -0.112 0.000 0.961 159 D HN 0.374 nan 8.370 nan 0.000 0.460 160 I N 0.178 120.588 120.570 -0.268 0.000 2.252 160 I HA -0.224 3.947 4.170 0.000 0.000 0.245 160 I C 2.142 178.048 176.117 -0.352 0.000 1.102 160 I CA 0.331 61.407 61.300 -0.374 0.000 1.385 160 I CB -0.041 37.569 38.000 -0.649 0.000 1.064 160 I HN 0.010 nan 8.210 nan 0.000 0.414 161 L N 0.808 121.843 121.223 -0.315 0.000 2.079 161 L HA -0.206 4.134 4.340 0.000 0.000 0.210 161 L C 2.590 179.379 176.870 -0.135 0.000 1.081 161 L CA 1.711 56.435 54.840 -0.192 0.000 0.752 161 L CB -1.085 40.899 42.059 -0.126 0.000 0.896 161 L HN 0.191 nan 8.230 nan 0.000 0.433 162 R N -0.864 119.559 120.500 -0.128 0.000 2.073 162 R HA -0.170 4.171 4.340 0.000 0.000 0.234 162 R C 2.243 178.490 176.300 -0.089 0.000 1.134 162 R CA 2.042 58.087 56.100 -0.092 0.000 0.952 162 R CB -0.244 30.007 30.300 -0.082 0.000 0.850 162 R HN 0.572 nan 8.270 nan 0.000 0.433 163 T N -1.081 113.400 114.554 -0.121 0.000 2.867 163 T HA -0.065 4.285 4.350 0.000 0.000 0.268 163 T C 2.046 176.645 174.700 -0.167 0.000 1.057 163 T CA 0.921 62.951 62.100 -0.116 0.000 1.136 163 T CB -0.248 68.543 68.868 -0.129 0.000 0.874 163 T HN 0.197 nan 8.240 nan 0.000 0.466 164 L N 0.898 121.988 121.223 -0.222 0.000 2.056 164 L HA 0.115 4.455 4.340 0.000 0.000 0.207 164 L C 3.182 179.980 176.870 -0.119 0.000 1.078 164 L CA 1.382 56.052 54.840 -0.283 0.000 0.749 164 L CB -1.023 40.905 42.059 -0.218 0.000 0.901 164 L HN 0.497 nan 8.230 nan 0.000 0.433 165 G N -0.184 108.585 108.800 -0.051 0.000 2.440 165 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 165 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 165 G C 1.665 176.627 174.900 0.104 0.000 1.154 165 G CA 0.929 46.043 45.100 0.024 0.000 0.767 165 G HN 0.284 nan 8.290 nan 0.000 0.552 166 K N 0.507 120.960 120.400 0.088 0.000 2.026 166 K HA 0.054 4.375 4.320 0.000 0.000 0.208 166 K C 2.816 179.571 176.600 0.259 0.000 1.048 166 K CA 1.299 57.714 56.287 0.213 0.000 0.929 166 K CB -0.339 32.242 32.500 0.135 0.000 0.713 166 K HN 0.195 nan 8.250 nan 0.000 0.439 167 A N 1.314 124.202 122.820 0.114 0.000 1.902 167 A HA -0.129 4.191 4.320 0.000 0.000 0.217 167 A C 2.108 179.797 177.584 0.175 0.000 1.181 167 A CA 1.486 53.599 52.037 0.128 0.000 0.623 167 A CB -0.592 18.352 19.000 -0.094 0.000 0.818 167 A HN 0.366 nan 8.150 nan 0.000 0.443 168 I N -2.195 118.475 120.570 0.167 0.000 2.163 168 I HA -0.281 3.889 4.170 0.000 0.000 0.243 168 I C 2.428 178.650 176.117 0.176 0.000 1.085 168 I CA 1.742 63.155 61.300 0.190 0.000 1.347 168 I CB -0.346 37.754 38.000 0.167 0.000 1.044 168 I HN 0.760 nan 8.210 nan 0.000 0.408 169 W N 1.591 122.920 121.300 0.048 0.000 2.355 169 W HA -0.223 4.437 4.660 0.000 0.000 0.309 169 W C 2.365 178.911 176.519 0.045 0.000 1.206 169 W CA 1.488 58.855 57.345 0.037 0.000 1.284 169 W CB -0.365 29.108 29.460 0.021 0.000 1.145 169 W HN -0.019 nan 8.180 nan 0.000 0.502 170 M N 0.092 119.468 119.600 -0.373 0.000 2.117 170 M HA -0.221 4.259 4.480 0.000 0.000 0.262 170 M C 2.242 178.349 176.300 -0.321 0.000 1.065 170 M CA 1.756 56.688 55.300 -0.613 0.000 1.114 170 M CB -0.890 31.540 32.600 -0.282 0.000 1.361 170 M HN 0.084 nan 8.290 nan 0.000 0.408 171 L N -0.536 120.626 121.223 -0.101 0.000 2.046 171 L HA -0.147 4.193 4.340 0.000 0.000 0.208 171 L C 2.661 179.474 176.870 -0.096 0.000 1.077 171 L CA 1.348 56.158 54.840 -0.051 0.000 0.747 171 L CB -1.182 40.893 42.059 0.027 0.000 0.896 171 L HN 0.407 nan 8.230 nan 0.000 0.432 172 G N -0.562 108.181 108.800 -0.095 0.000 2.418 172 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 172 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 172 G C 1.751 176.578 174.900 -0.121 0.000 1.158 172 G CA 0.793 45.851 45.100 -0.070 0.000 0.771 172 G HN 0.476 nan 8.290 nan 0.000 0.545 173 A N 0.478 123.144 122.820 -0.255 0.000 1.930 173 A HA -0.021 4.299 4.320 0.000 0.000 0.217 173 A C 2.606 180.084 177.584 -0.178 0.000 1.175 173 A CA 2.613 54.498 52.037 -0.254 0.000 0.627 173 A CB -0.958 17.750 19.000 -0.486 0.000 0.815 173 A HN 0.548 nan 8.150 nan 0.000 0.443 174 T N -2.146 112.300 114.554 -0.180 0.000 3.023 174 T HA 0.106 4.456 4.350 0.000 0.000 0.266 174 T C 1.590 176.235 174.700 -0.092 0.000 1.093 174 T CA 1.176 63.200 62.100 -0.127 0.000 1.129 174 T CB -0.311 68.483 68.868 -0.122 0.000 0.899 174 T HN 0.289 nan 8.240 nan 0.000 0.491 175 L N -0.039 121.132 121.223 -0.086 0.000 2.477 175 L HA 0.340 4.680 4.340 0.000 0.000 0.220 175 L C 1.388 178.228 176.870 -0.050 0.000 1.106 175 L CA -0.133 54.667 54.840 -0.066 0.000 0.851 175 L CB -0.158 41.863 42.059 -0.064 0.000 0.994 175 L HN 0.198 nan 8.230 nan 0.000 0.462 176 K N 1.654 122.024 120.400 -0.049 0.000 2.484 176 K HA 0.266 4.586 4.320 0.000 0.000 0.280 176 K C -0.075 176.509 176.600 -0.027 0.000 1.013 176 K CA 0.018 56.286 56.287 -0.031 0.000 1.029 176 K CB 0.775 33.260 32.500 -0.025 0.000 0.902 176 K HN 0.075 nan 8.250 nan 0.000 0.481 177 A N 0.000 122.809 122.820 -0.018 0.000 2.254 177 A HA 0.000 4.320 4.320 0.000 0.000 0.244 177 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 177 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 177 A HN 0.000 nan 8.150 nan 0.000 0.486