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_H DATA FIRST_RESID 27 DATA SEQUENCE PDARAIAAIC EQLRQHVADL GVLYIKLHNY HWHIYGIEFK QVHELLEEYY DATA SEQUENCE VSVTEAFDTI AERLLQLGAQ APASMAEYLA LSGIAEETEK EITIVSALAR DATA SEQUENCE VKRDFEYLST RFSQTQVLAA ESGDAVTDGI ITDILRTLGK AIWMLGATLK DATA SEQUENCE A 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.300 177.300 0.000 0.000 1.155 27 P CA 0.000 63.100 63.100 0.001 0.000 0.800 27 P CB 0.000 31.701 31.700 0.002 0.000 0.726 28 D N 0.961 121.361 120.400 0.000 0.000 2.371 28 D HA 0.405 5.045 4.640 0.000 0.000 0.242 28 D C 1.379 177.679 176.300 -0.000 0.000 1.218 28 D CA -0.070 53.930 54.000 -0.000 0.000 0.945 28 D CB 0.630 41.430 40.800 -0.000 0.000 1.137 28 D HN 0.328 nan 8.370 nan 0.000 0.464 29 A N 0.533 123.353 122.820 -0.001 0.000 1.865 29 A HA -0.244 4.076 4.320 0.000 0.000 0.217 29 A C 2.228 179.811 177.584 -0.001 0.000 1.191 29 A CA 1.894 53.930 52.037 -0.001 0.000 0.623 29 A CB -0.822 18.178 19.000 -0.001 0.000 0.826 29 A HN 0.654 nan 8.150 nan 0.000 0.444 30 R N -0.697 119.803 120.500 -0.001 0.000 2.103 30 R HA -0.187 4.154 4.340 0.000 0.000 0.234 30 R C 2.480 178.779 176.300 -0.001 0.000 1.132 30 R CA 1.697 57.796 56.100 -0.001 0.000 0.925 30 R CB -0.595 29.704 30.300 -0.001 0.000 0.842 30 R HN 0.480 nan 8.270 nan 0.000 0.430 31 A N 1.177 123.997 122.820 0.000 0.000 1.927 31 A HA -0.227 4.093 4.320 0.000 0.000 0.220 31 A C 2.195 179.780 177.584 0.002 0.000 1.185 31 A CA 1.925 53.963 52.037 0.002 0.000 0.639 31 A CB -0.742 18.259 19.000 0.003 0.000 0.820 31 A HN 0.418 nan 8.150 nan 0.000 0.451 32 I N -0.578 119.993 120.570 0.001 0.000 2.226 32 I HA -0.295 3.875 4.170 0.000 0.000 0.245 32 I C 2.957 179.073 176.117 -0.001 0.000 1.100 32 I CA 1.090 62.391 61.300 0.001 0.000 1.374 32 I CB -0.440 37.560 38.000 0.000 0.000 1.057 32 I HN 0.394 nan 8.210 nan 0.000 0.413 33 A N 0.792 123.610 122.820 -0.003 0.000 1.898 33 A HA -0.113 4.207 4.320 0.000 0.000 0.216 33 A C 2.560 180.139 177.584 -0.009 0.000 1.181 33 A CA 1.736 53.770 52.037 -0.005 0.000 0.620 33 A CB -0.737 18.260 19.000 -0.005 0.000 0.819 33 A HN 0.423 nan 8.150 nan 0.000 0.442 34 A N -0.083 122.733 122.820 -0.007 0.000 1.902 34 A HA -0.061 4.259 4.320 0.000 0.000 0.217 34 A C 2.120 179.695 177.584 -0.014 0.000 1.181 34 A CA 1.487 53.518 52.037 -0.011 0.000 0.623 34 A CB -0.578 18.419 19.000 -0.005 0.000 0.818 34 A HN 0.491 nan 8.150 nan 0.000 0.443 35 I N -0.688 119.880 120.570 -0.004 0.000 2.226 35 I HA -0.313 3.857 4.170 0.000 0.000 0.245 35 I C 2.463 178.576 176.117 -0.008 0.000 1.100 35 I CA 1.087 62.390 61.300 0.005 0.000 1.374 35 I CB -0.432 37.579 38.000 0.018 0.000 1.057 35 I HN 0.372 nan 8.210 nan 0.000 0.413 36 C N 0.373 119.667 119.300 -0.010 0.000 2.425 36 C HA -0.155 4.306 4.460 0.000 0.000 0.277 36 C C 2.767 177.735 174.990 -0.036 0.000 1.280 36 C CA 0.855 59.864 59.018 -0.015 0.000 1.744 36 C CB -0.880 26.855 27.740 -0.010 0.000 1.989 36 C HN 0.479 nan 8.230 nan 0.000 0.491 37 E N 0.591 120.766 120.200 -0.042 0.000 2.077 37 E HA -0.155 4.195 4.350 0.000 0.000 0.193 37 E C 2.363 178.893 176.600 -0.117 0.000 0.989 37 E CA 1.359 57.725 56.400 -0.056 0.000 0.800 37 E CB -0.292 29.384 29.700 -0.042 0.000 0.746 37 E HN 0.523 nan 8.360 nan 0.000 0.452 38 Q N -0.445 119.264 119.800 -0.151 0.000 2.046 38 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 38 Q C 2.158 177.806 176.000 -0.587 0.000 0.975 38 Q CA 0.840 56.441 55.803 -0.338 0.000 0.836 38 Q CB -0.367 28.256 28.738 -0.193 0.000 0.896 38 Q HN 0.270 nan 8.270 nan 0.000 0.428 39 L N 0.654 121.741 121.223 -0.227 0.000 2.042 39 L HA -0.177 4.163 4.340 0.000 0.000 0.210 39 L C 2.465 179.299 176.870 -0.060 0.000 1.076 39 L CA 1.634 56.446 54.840 -0.047 0.000 0.749 39 L CB -0.771 41.314 42.059 0.044 0.000 0.893 39 L HN 0.141 nan 8.230 nan 0.000 0.432 40 R N -1.099 119.360 120.500 -0.069 0.000 2.091 40 R HA -0.225 4.115 4.340 0.000 0.000 0.238 40 R C 2.321 178.617 176.300 -0.007 0.000 1.136 40 R CA 1.691 57.783 56.100 -0.014 0.000 0.959 40 R CB -0.230 30.065 30.300 -0.008 0.000 0.856 40 R HN 0.480 nan 8.270 nan 0.000 0.437 41 Q N -0.659 119.079 119.800 -0.104 0.000 2.119 41 Q HA -0.175 4.165 4.340 0.000 0.000 0.201 41 Q C 1.651 177.644 176.000 -0.011 0.000 0.972 41 Q CA 1.259 57.021 55.803 -0.069 0.000 0.847 41 Q CB 0.112 28.770 28.738 -0.133 0.000 0.903 41 Q HN 0.504 nan 8.270 nan 0.000 0.433 42 H N -0.427 118.636 119.070 -0.011 0.000 2.352 42 H HA -0.115 4.441 4.556 0.000 0.000 0.299 42 H C 2.263 177.629 175.328 0.065 0.000 1.097 42 H CA 1.562 57.598 56.048 -0.020 0.000 1.311 42 H CB -0.573 29.249 29.762 0.100 0.000 1.377 42 H HN 0.120 nan 8.280 nan 0.000 0.504 43 V N 1.221 121.231 119.914 0.160 0.000 2.287 43 V HA -0.268 3.852 4.120 0.000 0.000 0.248 43 V C 2.798 178.887 176.094 -0.008 0.000 1.053 43 V CA 1.693 64.023 62.300 0.052 0.000 1.027 43 V CB -1.134 30.652 31.823 -0.061 0.000 0.646 43 V HN 0.507 nan 8.190 nan 0.000 0.447 44 A N -0.104 122.720 122.820 0.007 0.000 1.877 44 A HA -0.262 4.058 4.320 0.000 0.000 0.216 44 A C 2.031 179.598 177.584 -0.029 0.000 1.186 44 A CA 2.098 54.113 52.037 -0.037 0.000 0.620 44 A CB -0.672 18.449 19.000 0.203 0.000 0.822 44 A HN 0.548 nan 8.150 nan 0.000 0.443 45 D N -0.301 120.144 120.400 0.075 0.000 2.117 45 D HA -0.108 4.532 4.640 0.000 0.000 0.197 45 D C 1.835 178.198 176.300 0.105 0.000 0.987 45 D CA 0.883 54.949 54.000 0.110 0.000 0.829 45 D CB -0.311 40.601 40.800 0.187 0.000 0.961 45 D HN 0.225 nan 8.370 nan 0.000 0.460 46 L N 0.988 122.302 121.223 0.150 0.000 2.046 46 L HA -0.044 4.296 4.340 0.000 0.000 0.208 46 L C 2.556 179.440 176.870 0.023 0.000 1.077 46 L CA 1.622 56.576 54.840 0.191 0.000 0.747 46 L CB -1.505 40.764 42.059 0.351 0.000 0.896 46 L HN 0.055 nan 8.230 nan 0.000 0.432 47 G N -1.188 107.529 108.800 -0.139 0.000 2.446 47 G HA2 -0.212 3.749 3.960 0.000 0.000 0.217 47 G HA3 -0.212 3.749 3.960 0.000 0.000 0.217 47 G C 1.706 176.515 174.900 -0.151 0.000 1.168 47 G CA 1.121 45.946 45.100 -0.458 0.000 0.771 47 G HN 0.288 nan 8.290 nan 0.000 0.551 48 V N 0.694 120.571 119.914 -0.062 0.000 2.343 48 V HA -0.081 4.039 4.120 0.000 0.000 0.247 48 V C 2.733 178.836 176.094 0.015 0.000 1.051 48 V CA 1.350 63.655 62.300 0.009 0.000 1.036 48 V CB -0.376 31.464 31.823 0.029 0.000 0.654 48 V HN 0.348 nan 8.190 nan 0.000 0.451 49 L N -1.192 120.063 121.223 0.054 0.000 2.083 49 L HA -0.216 4.124 4.340 0.000 0.000 0.209 49 L C 2.480 179.404 176.870 0.091 0.000 1.083 49 L CA 1.952 56.846 54.840 0.089 0.000 0.752 49 L CB -0.414 41.750 42.059 0.176 0.000 0.899 49 L HN 0.471 nan 8.230 nan 0.000 0.433 50 Y N 0.705 120.976 120.300 -0.047 0.000 2.114 50 Y HA -0.310 4.240 4.550 0.000 0.000 0.282 50 Y C 2.307 178.170 175.900 -0.063 0.000 1.165 50 Y CA 1.996 60.058 58.100 -0.064 0.000 1.148 50 Y CB -0.224 38.098 38.460 -0.229 0.000 0.972 50 Y HN 0.103 nan 8.280 nan 0.000 0.504 51 I N -0.292 120.179 120.570 -0.165 0.000 2.500 51 I HA -0.214 3.956 4.170 0.000 0.000 0.252 51 I C 2.475 178.435 176.117 -0.261 0.000 1.142 51 I CA 1.104 62.229 61.300 -0.292 0.000 1.451 51 I CB -0.352 37.565 38.000 -0.139 0.000 1.093 51 I HN 0.130 nan 8.210 nan 0.000 0.430 52 K N 1.370 121.655 120.400 -0.193 0.000 2.057 52 K HA -0.153 4.167 4.320 0.000 0.000 0.207 52 K C 2.134 178.481 176.600 -0.422 0.000 1.049 52 K CA 1.327 57.440 56.287 -0.291 0.000 0.931 52 K CB -0.027 32.370 32.500 -0.173 0.000 0.714 52 K HN 0.240 nan 8.250 nan 0.000 0.440 53 L N -0.196 120.904 121.223 -0.205 0.000 2.131 53 L HA -0.195 4.145 4.340 0.000 0.000 0.210 53 L C 2.159 178.867 176.870 -0.269 0.000 1.092 53 L CA 1.262 56.050 54.840 -0.088 0.000 0.759 53 L CB -0.456 41.650 42.059 0.079 0.000 0.903 53 L HN 0.297 nan 8.230 nan 0.000 0.435 54 H N -0.924 117.754 119.070 -0.652 0.000 2.389 54 H HA -0.136 4.420 4.556 0.000 0.000 0.299 54 H C 2.223 176.904 175.328 -1.078 0.000 1.081 54 H CA 1.396 56.753 56.048 -1.151 0.000 1.345 54 H CB -0.084 28.684 29.762 -1.656 0.000 1.393 54 H HN 0.234 nan 8.280 nan 0.000 0.520 55 N N 0.265 118.654 118.700 -0.518 0.000 2.018 55 N HA -0.213 4.527 4.740 0.000 0.000 0.196 55 N C 1.429 176.911 175.510 -0.045 0.000 1.043 55 N CA 1.668 54.621 53.050 -0.161 0.000 0.856 55 N CB -0.368 37.981 38.487 -0.229 0.000 1.042 55 N HN 0.297 nan 8.380 nan 0.000 0.423 56 Y N 0.403 120.722 120.300 0.033 0.000 2.181 56 Y HA -0.131 4.419 4.550 0.000 0.000 0.288 56 Y C 2.603 178.535 175.900 0.054 0.000 1.146 56 Y CA 1.329 59.471 58.100 0.070 0.000 1.164 56 Y CB -1.425 37.049 38.460 0.023 0.000 0.982 56 Y HN 0.391 nan 8.280 nan 0.000 0.515 57 H N -0.949 118.091 119.070 -0.051 0.000 2.353 57 H HA -0.230 4.326 4.556 0.000 0.000 0.298 57 H C 1.555 176.970 175.328 0.145 0.000 1.103 57 H CA 2.491 58.453 56.048 -0.144 0.000 1.293 57 H CB -0.307 29.175 29.762 -0.467 0.000 1.372 57 H HN 0.233 nan 8.280 nan 0.000 0.501 58 W N -0.537 120.778 121.300 0.026 0.000 2.539 58 W HA 0.070 4.730 4.660 0.000 0.000 0.281 58 W C 1.583 178.027 176.519 -0.125 0.000 1.220 58 W CA 0.944 58.211 57.345 -0.131 0.000 1.332 58 W CB -0.770 28.444 29.460 -0.411 0.000 1.095 58 W HN 0.491 nan 8.180 nan 0.000 0.571 59 H N -0.313 119.036 119.070 0.464 0.000 2.586 59 H HA 0.149 4.705 4.556 0.000 0.000 0.273 59 H C 1.101 176.658 175.328 0.383 0.000 0.997 59 H CA -0.200 56.068 56.048 0.367 0.000 1.177 59 H CB 0.107 30.054 29.762 0.308 0.000 1.471 59 H HN -0.081 nan 8.280 nan 0.000 0.538 60 I N -0.677 120.174 120.570 0.469 0.000 3.060 60 I HA 0.204 4.374 4.170 0.000 0.000 0.285 60 I C -0.408 175.996 176.117 0.478 0.000 1.190 60 I CA -0.803 60.720 61.300 0.371 0.000 1.363 60 I CB 0.405 38.550 38.000 0.242 0.000 1.396 60 I HN 0.011 nan 8.210 nan 0.000 0.607 61 Y N 1.013 121.451 120.300 0.230 0.000 2.609 61 Y HA 0.891 5.441 4.550 0.000 0.000 0.336 61 Y C -0.436 175.538 175.900 0.123 0.000 1.129 61 Y CA -0.653 57.525 58.100 0.130 0.000 1.040 61 Y CB 1.156 39.629 38.460 0.022 0.000 1.310 61 Y HN 1.162 nan 8.280 nan 0.000 0.460 62 G N 1.495 110.406 108.800 0.184 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 -0.647 174.321 174.900 0.113 0.000 1.400 62 G CA -0.438 44.709 45.100 0.078 0.000 1.002 62 G HN 0.870 nan 8.290 nan 0.000 0.633 63 I N 0.355 120.967 120.570 0.069 0.000 2.335 63 I HA -0.080 4.090 4.170 0.000 0.000 0.251 63 I C 2.105 178.265 176.117 0.072 0.000 1.129 63 I CA 1.886 63.224 61.300 0.064 0.000 1.402 63 I CB -0.502 37.518 38.000 0.034 0.000 1.069 63 I HN 0.678 nan 8.210 nan 0.000 0.424 64 E N -0.473 119.759 120.200 0.053 0.000 2.476 64 E HA -0.088 4.263 4.350 0.000 0.000 0.191 64 E C 1.460 178.087 176.600 0.044 0.000 1.064 64 E CA -0.171 56.246 56.400 0.027 0.000 0.866 64 E CB -0.571 29.117 29.700 -0.019 0.000 0.952 64 E HN 0.328 nan 8.360 nan 0.000 0.492 65 F N 2.405 122.341 119.950 -0.023 0.000 2.037 65 F HA -0.427 4.100 4.527 0.000 0.000 0.296 65 F C 2.145 177.944 175.800 -0.001 0.000 1.132 65 F CA 2.308 60.298 58.000 -0.015 0.000 1.211 65 F CB -0.192 38.795 39.000 -0.022 0.000 0.951 65 F HN -0.036 nan 8.300 nan 0.000 0.503 66 K N -0.552 119.790 120.400 -0.096 0.000 2.059 66 K HA -0.320 4.000 4.320 0.000 0.000 0.212 66 K C 2.056 178.554 176.600 -0.169 0.000 1.050 66 K CA 2.213 58.400 56.287 -0.166 0.000 0.927 66 K CB -0.259 32.253 32.500 0.020 0.000 0.714 66 K HN 0.371 nan 8.250 nan 0.000 0.447 67 Q N 0.000 119.730 119.800 -0.117 0.000 2.050 67 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 67 Q C 2.090 177.988 176.000 -0.169 0.000 0.980 67 Q CA 1.586 57.318 55.803 -0.119 0.000 0.840 67 Q CB -0.162 28.524 28.738 -0.087 0.000 0.898 67 Q HN 0.158 nan 8.270 nan 0.000 0.424 68 V N -0.103 119.700 119.914 -0.184 0.000 2.453 68 V HA -0.242 3.878 4.120 0.000 0.000 0.247 68 V C 2.080 178.036 176.094 -0.230 0.000 1.048 68 V CA 1.912 64.097 62.300 -0.193 0.000 1.049 68 V CB -0.654 31.082 31.823 -0.144 0.000 0.672 68 V HN 0.434 nan 8.190 nan 0.000 0.457 69 H N 1.016 119.796 119.070 -0.483 0.000 2.319 69 H HA -0.203 4.353 4.556 0.000 0.000 0.297 69 H C 2.281 177.469 175.328 -0.232 0.000 1.097 69 H CA 2.462 58.181 56.048 -0.550 0.000 1.285 69 H CB 0.009 29.155 29.762 -1.026 0.000 1.368 69 H HN 0.520 nan 8.280 nan 0.000 0.495 70 E N -0.631 119.440 120.200 -0.216 0.000 2.107 70 E HA -0.105 4.245 4.350 0.000 0.000 0.191 70 E C 2.186 178.591 176.600 -0.326 0.000 0.982 70 E CA 0.841 57.102 56.400 -0.231 0.000 0.809 70 E CB -0.090 29.523 29.700 -0.144 0.000 0.756 70 E HN 0.350 nan 8.360 nan 0.000 0.459 71 L N 0.848 121.867 121.223 -0.340 0.000 2.017 71 L HA -0.184 4.156 4.340 0.000 0.000 0.208 71 L C 1.930 178.392 176.870 -0.679 0.000 1.073 71 L CA 1.473 56.006 54.840 -0.512 0.000 0.745 71 L CB -0.364 41.414 42.059 -0.468 0.000 0.894 71 L HN 0.116 nan 8.230 nan 0.000 0.432 72 L N 0.012 120.980 121.223 -0.424 0.000 2.079 72 L HA -0.226 4.114 4.340 0.000 0.000 0.210 72 L C 2.628 179.190 176.870 -0.514 0.000 1.081 72 L CA 2.017 56.704 54.840 -0.255 0.000 0.752 72 L CB -1.417 40.612 42.059 -0.050 0.000 0.896 72 L HN 0.576 nan 8.230 nan 0.000 0.433 73 E N -0.291 119.434 120.200 -0.791 0.000 2.072 73 E HA -0.220 4.130 4.350 0.000 0.000 0.191 73 E C 1.954 177.944 176.600 -1.015 0.000 0.985 73 E CA 1.156 56.642 56.400 -1.524 0.000 0.801 73 E CB 0.044 29.125 29.700 -1.032 0.000 0.750 73 E HN 0.527 nan 8.360 nan 0.000 0.452 74 E N -0.553 119.306 120.200 -0.568 0.000 2.085 74 E HA -0.219 4.131 4.350 0.000 0.000 0.194 74 E C 1.975 178.500 176.600 -0.125 0.000 0.994 74 E CA 1.357 57.565 56.400 -0.321 0.000 0.801 74 E CB -0.167 29.356 29.700 -0.294 0.000 0.743 74 E HN 0.380 nan 8.360 nan 0.000 0.453 75 Y N -0.146 120.057 120.300 -0.161 0.000 2.114 75 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 75 Y C 2.372 178.323 175.900 0.085 0.000 1.143 75 Y CA 1.231 59.350 58.100 0.032 0.000 1.135 75 Y CB -1.281 37.280 38.460 0.169 0.000 0.980 75 Y HN 0.308 nan 8.280 nan 0.000 0.499 76 Y N -1.793 118.584 120.300 0.129 0.000 2.439 76 Y HA 0.053 4.603 4.550 0.000 0.000 0.292 76 Y C 2.077 178.111 175.900 0.224 0.000 1.130 76 Y CA 0.124 58.290 58.100 0.110 0.000 1.254 76 Y CB -1.544 36.763 38.460 -0.254 0.000 1.000 76 Y HN -0.110 nan 8.280 nan 0.000 0.554 77 V N -0.037 120.021 119.914 0.239 0.000 2.379 77 V HA -0.233 3.887 4.120 0.000 0.000 0.245 77 V C 2.730 178.925 176.094 0.169 0.000 1.044 77 V CA 2.013 64.446 62.300 0.222 0.000 1.036 77 V CB -0.752 31.091 31.823 0.032 0.000 0.664 77 V HN 0.588 nan 8.190 nan 0.000 0.453 78 S N -0.460 115.317 115.700 0.130 0.000 2.368 78 S HA -0.164 4.306 4.470 0.000 0.000 0.225 78 S C 2.009 176.675 174.600 0.110 0.000 1.030 78 S CA 1.870 60.126 58.200 0.095 0.000 0.999 78 S CB -0.159 63.091 63.200 0.083 0.000 0.844 78 S HN 0.300 nan 8.310 nan 0.000 0.459 79 V N 0.877 120.903 119.914 0.186 0.000 2.343 79 V HA -0.120 4.000 4.120 0.000 0.000 0.247 79 V C 2.737 178.943 176.094 0.186 0.000 1.051 79 V CA 2.296 64.718 62.300 0.202 0.000 1.036 79 V CB -1.124 30.879 31.823 0.300 0.000 0.654 79 V HN 0.590 nan 8.190 nan 0.000 0.451 80 T N -1.237 113.416 114.554 0.166 0.000 2.962 80 T HA -0.172 4.178 4.350 0.000 0.000 0.270 80 T C 1.826 176.602 174.700 0.127 0.000 1.088 80 T CA 1.577 63.674 62.100 -0.006 0.000 1.127 80 T CB -0.081 68.630 68.868 -0.261 0.000 0.883 80 T HN 0.662 nan 8.240 nan 0.000 0.493 81 E N 0.041 120.308 120.200 0.111 0.000 2.046 81 E HA -0.031 4.319 4.350 0.000 0.000 0.190 81 E C 2.350 178.992 176.600 0.069 0.000 0.982 81 E CA 0.905 57.351 56.400 0.077 0.000 0.800 81 E CB -0.225 29.504 29.700 0.048 0.000 0.756 81 E HN 0.511 nan 8.360 nan 0.000 0.449 82 A N 0.679 123.540 122.820 0.068 0.000 1.933 82 A HA -0.163 4.157 4.320 0.000 0.000 0.218 82 A C 1.973 179.619 177.584 0.104 0.000 1.175 82 A CA 1.159 53.215 52.037 0.033 0.000 0.628 82 A CB -0.870 18.126 19.000 -0.006 0.000 0.814 82 A HN 0.513 nan 8.150 nan 0.000 0.444 83 F N 1.218 121.166 119.950 -0.002 0.000 2.065 83 F HA -0.241 4.286 4.527 0.000 0.000 0.298 83 F C 1.834 177.625 175.800 -0.015 0.000 1.112 83 F CA 2.380 60.371 58.000 -0.015 0.000 1.212 83 F CB -0.414 38.537 39.000 -0.082 0.000 0.975 83 F HN 0.333 nan 8.300 nan 0.000 0.476 84 D N -0.707 119.716 120.400 0.037 0.000 2.117 84 D HA -0.158 4.482 4.640 0.000 0.000 0.198 84 D C 2.408 178.658 176.300 -0.084 0.000 0.982 84 D CA 2.067 56.024 54.000 -0.073 0.000 0.828 84 D CB -0.342 40.487 40.800 0.049 0.000 0.967 84 D HN 0.452 nan 8.370 nan 0.000 0.464 85 T N -1.553 112.978 114.554 -0.040 0.000 2.821 85 T HA -0.075 4.275 4.350 0.000 0.000 0.267 85 T C 2.265 176.935 174.700 -0.050 0.000 1.046 85 T CA 0.782 62.856 62.100 -0.043 0.000 1.139 85 T CB -0.546 68.299 68.868 -0.038 0.000 0.871 85 T HN 0.171 nan 8.240 nan 0.000 0.454 86 I N 1.650 122.192 120.570 -0.047 0.000 2.252 86 I HA -0.027 4.143 4.170 0.000 0.000 0.245 86 I C 3.217 179.303 176.117 -0.051 0.000 1.102 86 I CA 1.030 62.322 61.300 -0.013 0.000 1.385 86 I CB -0.577 37.465 38.000 0.070 0.000 1.064 86 I HN 0.366 nan 8.210 nan 0.000 0.414 87 A N 0.613 123.344 122.820 -0.148 0.000 1.908 87 A HA -0.225 4.096 4.320 0.000 0.000 0.218 87 A C 2.160 179.684 177.584 -0.099 0.000 1.181 87 A CA 1.675 53.608 52.037 -0.174 0.000 0.627 87 A CB -0.553 18.240 19.000 -0.345 0.000 0.818 87 A HN 0.468 nan 8.150 nan 0.000 0.445 88 E N -1.057 119.092 120.200 -0.086 0.000 2.208 88 E HA -0.168 4.182 4.350 0.000 0.000 0.193 88 E C 2.178 178.758 176.600 -0.034 0.000 0.988 88 E CA 0.911 57.280 56.400 -0.052 0.000 0.828 88 E CB -0.106 29.567 29.700 -0.044 0.000 0.763 88 E HN 0.449 nan 8.360 nan 0.000 0.478 89 R N 1.386 121.868 120.500 -0.029 0.000 2.092 89 R HA -0.100 4.240 4.340 0.000 0.000 0.231 89 R C 2.085 178.380 176.300 -0.009 0.000 1.119 89 R CA 0.764 56.855 56.100 -0.014 0.000 0.970 89 R CB -0.713 29.584 30.300 -0.005 0.000 0.864 89 R HN 0.146 nan 8.270 nan 0.000 0.440 90 L N 0.332 121.548 121.223 -0.012 0.000 2.042 90 L HA -0.068 4.272 4.340 0.000 0.000 0.210 90 L C 1.983 178.845 176.870 -0.013 0.000 1.076 90 L CA 1.717 56.551 54.840 -0.010 0.000 0.749 90 L CB -0.571 41.479 42.059 -0.015 0.000 0.893 90 L HN 0.277 nan 8.230 nan 0.000 0.432 91 L N -1.274 119.937 121.223 -0.020 0.000 2.046 91 L HA -0.259 4.081 4.340 0.000 0.000 0.208 91 L C 2.576 179.439 176.870 -0.012 0.000 1.077 91 L CA 1.392 56.222 54.840 -0.017 0.000 0.747 91 L CB -0.598 41.448 42.059 -0.021 0.000 0.896 91 L HN 0.372 nan 8.230 nan 0.000 0.432 92 Q N -0.082 119.710 119.800 -0.012 0.000 2.170 92 Q HA -0.148 4.192 4.340 0.000 0.000 0.203 92 Q C 2.068 178.064 176.000 -0.007 0.000 0.976 92 Q CA 1.099 56.897 55.803 -0.009 0.000 0.858 92 Q CB -0.110 28.623 28.738 -0.010 0.000 0.907 92 Q HN 0.524 nan 8.270 nan 0.000 0.433 93 L N -0.437 120.783 121.223 -0.006 0.000 2.650 93 L HA 0.059 4.400 4.340 0.000 0.000 0.235 93 L C 1.057 177.925 176.870 -0.004 0.000 1.149 93 L CA 0.476 55.314 54.840 -0.003 0.000 0.887 93 L CB -0.280 41.778 42.059 -0.001 0.000 1.021 93 L HN 0.482 nan 8.230 nan 0.000 0.441 94 G N -0.493 108.304 108.800 -0.005 0.000 2.175 94 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 94 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 94 G C 0.302 175.199 174.900 -0.005 0.000 0.982 94 G CA 0.052 45.149 45.100 -0.005 0.000 0.641 94 G HN 0.515 nan 8.290 nan 0.000 0.527 95 A N -0.568 122.248 122.820 -0.006 0.000 2.261 95 A HA 0.853 5.173 4.320 0.000 0.000 0.323 95 A C 0.228 177.808 177.584 -0.007 0.000 1.107 95 A CA -0.305 51.729 52.037 -0.006 0.000 0.883 95 A CB 0.738 19.734 19.000 -0.006 0.000 1.251 95 A HN 0.416 nan 8.150 nan 0.000 0.502 96 Q N -0.308 119.489 119.800 -0.006 0.000 2.266 96 Q HA 0.584 4.924 4.340 0.000 0.000 0.261 96 Q C -0.479 175.519 176.000 -0.004 0.000 0.985 96 Q CA -0.758 55.041 55.803 -0.006 0.000 0.873 96 Q CB 2.095 30.829 28.738 -0.006 0.000 1.306 96 Q HN 0.823 nan 8.270 nan 0.000 0.447 97 A N 3.101 125.917 122.820 -0.006 0.000 2.310 97 A HA 0.536 4.856 4.320 0.000 0.000 0.299 97 A C -2.127 175.477 177.584 0.033 0.000 1.147 97 A CA -1.384 50.655 52.037 0.003 0.000 0.818 97 A CB -0.057 18.923 19.000 -0.033 0.000 1.096 97 A HN 0.457 nan 8.150 nan 0.000 0.495 98 P HA 0.281 nan 4.420 nan 0.000 0.267 98 P C -0.428 176.926 177.300 0.091 0.000 1.205 98 P CA 0.289 63.441 63.100 0.087 0.000 0.765 98 P CB 1.148 32.976 31.700 0.213 0.000 0.828 99 A N 2.261 125.022 122.820 -0.099 0.000 3.308 99 A HA 0.526 4.846 4.320 0.000 0.000 0.275 99 A C -0.048 177.398 177.584 -0.229 0.000 0.950 99 A CA -0.252 51.739 52.037 -0.078 0.000 0.987 99 A CB -0.143 18.867 19.000 0.017 0.000 1.146 99 A HN 0.596 nan 8.150 nan 0.000 0.488 100 S N -1.217 114.119 115.700 -0.608 0.000 2.565 100 S HA 0.466 4.936 4.470 0.000 0.000 0.274 100 S C 0.550 174.781 174.600 -0.614 0.000 1.144 100 S CA -0.569 57.384 58.200 -0.411 0.000 0.849 100 S CB 0.585 63.647 63.200 -0.229 0.000 1.103 100 S HN 0.174 nan 8.310 nan 0.000 0.455 101 M N 1.610 121.076 119.600 -0.225 0.000 2.213 101 M HA -0.036 4.444 4.480 0.000 0.000 0.263 101 M C 2.468 178.737 176.300 -0.052 0.000 1.062 101 M CA 1.948 57.223 55.300 -0.042 0.000 1.105 101 M CB -0.783 31.847 32.600 0.050 0.000 1.385 101 M HN 0.938 nan 8.290 nan 0.000 0.417 102 A N 0.798 123.566 122.820 -0.088 0.000 1.883 102 A HA -0.200 4.120 4.320 0.000 0.000 0.217 102 A C 1.938 179.491 177.584 -0.053 0.000 1.186 102 A CA 1.909 53.916 52.037 -0.050 0.000 0.624 102 A CB -0.687 18.282 19.000 -0.051 0.000 0.822 102 A HN 0.553 nan 8.150 nan 0.000 0.444 103 E N -1.271 118.848 120.200 -0.136 0.000 2.072 103 E HA -0.187 4.163 4.350 0.000 0.000 0.191 103 E C 1.904 178.529 176.600 0.042 0.000 0.985 103 E CA 1.366 57.714 56.400 -0.088 0.000 0.801 103 E CB -0.354 29.250 29.700 -0.160 0.000 0.750 103 E HN 0.750 nan 8.360 nan 0.000 0.452 104 Y N 0.908 121.244 120.300 0.060 0.000 2.181 104 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 104 Y C 2.200 178.131 175.900 0.052 0.000 1.146 104 Y CA 0.641 58.785 58.100 0.073 0.000 1.164 104 Y CB -0.781 37.736 38.460 0.096 0.000 0.982 104 Y HN 0.027 nan 8.280 nan 0.000 0.515 105 L N -0.912 120.423 121.223 0.187 0.000 2.131 105 L HA -0.194 4.146 4.340 0.000 0.000 0.210 105 L C 2.508 179.426 176.870 0.080 0.000 1.092 105 L CA 1.085 55.990 54.840 0.109 0.000 0.759 105 L CB -0.693 41.409 42.059 0.071 0.000 0.903 105 L HN 0.202 nan 8.230 nan 0.000 0.435 106 A N -0.412 122.452 122.820 0.074 0.000 1.970 106 A HA -0.002 4.318 4.320 0.000 0.000 0.216 106 A C 2.119 179.741 177.584 0.063 0.000 1.170 106 A CA 0.924 52.993 52.037 0.053 0.000 0.645 106 A CB -0.184 18.836 19.000 0.034 0.000 0.816 106 A HN 0.376 nan 8.150 nan 0.000 0.447 107 L N -1.186 120.094 121.223 0.096 0.000 2.408 107 L HA 0.124 4.464 4.340 0.000 0.000 0.215 107 L C 1.376 178.303 176.870 0.094 0.000 1.081 107 L CA 0.117 55.012 54.840 0.092 0.000 0.840 107 L CB -0.079 42.050 42.059 0.117 0.000 1.002 107 L HN 0.286 nan 8.230 nan 0.000 0.468 108 S N 0.306 116.071 115.700 0.110 0.000 2.560 108 S HA 0.186 4.656 4.470 0.000 0.000 0.284 108 S C 1.104 175.734 174.600 0.051 0.000 1.327 108 S CA 0.081 58.335 58.200 0.090 0.000 1.055 108 S CB 1.247 64.498 63.200 0.085 0.000 0.868 108 S HN 0.319 nan 8.310 nan 0.000 0.506 109 G N 4.030 112.860 108.800 0.050 0.000 3.233 109 G HA2 0.286 4.246 3.960 0.000 0.000 0.234 109 G HA3 0.286 4.246 3.960 0.000 0.000 0.234 109 G C 0.109 174.813 174.900 -0.327 0.000 1.137 109 G CA -0.255 44.817 45.100 -0.046 0.000 0.763 109 G HN 0.676 nan 8.290 nan 0.000 0.549 110 I N 1.748 122.187 120.570 -0.218 0.000 2.354 110 I HA 0.467 4.637 4.170 0.000 0.000 0.292 110 I C 0.423 176.473 176.117 -0.112 0.000 0.989 110 I CA -0.938 60.218 61.300 -0.239 0.000 1.188 110 I CB 1.923 39.845 38.000 -0.131 0.000 1.342 110 I HN 0.021 nan 8.210 nan 0.000 0.457 111 A N 6.445 129.201 122.820 -0.107 0.000 2.388 111 A HA 0.312 4.632 4.320 0.000 0.000 0.257 111 A C 0.149 177.717 177.584 -0.028 0.000 1.095 111 A CA -0.389 51.617 52.037 -0.051 0.000 0.791 111 A CB 0.235 19.209 19.000 -0.043 0.000 1.029 111 A HN 0.745 nan 8.150 nan 0.000 0.489 112 E N 0.623 120.814 120.200 -0.015 0.000 2.373 112 E HA 0.183 4.533 4.350 0.000 0.000 0.263 112 E C -0.554 176.038 176.600 -0.013 0.000 1.073 112 E CA -0.373 56.017 56.400 -0.017 0.000 0.894 112 E CB 0.731 30.429 29.700 -0.004 0.000 1.008 112 E HN 0.631 nan 8.360 nan 0.000 0.420 113 E N 1.118 121.294 120.200 -0.041 0.000 2.180 113 E HA 0.010 4.360 4.350 0.000 0.000 0.283 113 E C 0.411 177.013 176.600 0.003 0.000 1.061 113 E CA 0.013 56.402 56.400 -0.018 0.000 0.861 113 E CB 0.646 30.267 29.700 -0.131 0.000 1.056 113 E HN 0.526 nan 8.360 nan 0.000 0.407 114 T N 0.590 115.157 114.554 0.023 0.000 3.051 114 T HA 0.007 4.357 4.350 0.000 0.000 0.255 114 T C 0.540 175.250 174.700 0.017 0.000 1.085 114 T CA 0.187 62.298 62.100 0.019 0.000 1.109 114 T CB -0.244 68.634 68.868 0.016 0.000 0.921 114 T HN 0.537 nan 8.240 nan 0.000 0.488 115 E N 1.070 121.291 120.200 0.035 0.000 2.283 115 E HA 0.599 4.950 4.350 0.000 0.000 0.271 115 E C -1.058 175.547 176.600 0.009 0.000 1.031 115 E CA -1.061 55.354 56.400 0.025 0.000 0.868 115 E CB 1.052 30.784 29.700 0.054 0.000 1.094 115 E HN -0.026 nan 8.360 nan 0.000 0.401 116 K N 0.524 120.874 120.400 -0.082 0.000 2.306 116 K HA 0.264 4.585 4.320 0.000 0.000 0.236 116 K C -1.222 175.355 176.600 -0.039 0.000 1.013 116 K CA -0.866 55.251 56.287 -0.284 0.000 0.857 116 K CB 1.223 33.317 32.500 -0.677 0.000 1.214 116 K HN 0.751 nan 8.250 nan 0.000 0.449 117 E N 0.908 121.166 120.200 0.097 0.000 5.041 117 E HA -0.221 4.129 4.350 0.000 0.000 0.185 117 E C -1.475 175.319 176.600 0.324 0.000 1.775 117 E CA 0.135 56.673 56.400 0.231 0.000 1.128 117 E CB -0.491 29.247 29.700 0.064 0.000 1.025 117 E HN 0.530 nan 8.360 nan 0.000 0.332 118 I N 3.184 124.011 120.570 0.427 0.000 2.769 118 I HA 0.382 4.552 4.170 0.000 0.000 0.298 118 I C 0.170 176.317 176.117 0.051 0.000 1.128 118 I CA -0.672 60.795 61.300 0.278 0.000 1.031 118 I CB 2.176 40.322 38.000 0.244 0.000 1.235 118 I HN 0.369 nan 8.210 nan 0.000 0.423 119 T N 5.480 119.963 114.554 -0.118 0.000 2.900 119 T HA 0.262 4.612 4.350 0.000 0.000 0.307 119 T C 1.430 175.974 174.700 -0.259 0.000 1.065 119 T CA 0.129 61.995 62.100 -0.390 0.000 1.105 119 T CB 0.574 69.311 68.868 -0.217 0.000 0.979 119 T HN 0.443 nan 8.240 nan 0.000 0.544 120 I N 3.025 123.429 120.570 -0.277 0.000 2.179 120 I HA -0.172 3.998 4.170 0.000 0.000 0.242 120 I C 2.509 178.530 176.117 -0.160 0.000 1.088 120 I CA 1.350 62.548 61.300 -0.170 0.000 1.357 120 I CB -0.423 37.500 38.000 -0.129 0.000 1.051 120 I HN 0.615 nan 8.210 nan 0.000 0.409 121 V N -2.451 117.376 119.914 -0.147 0.000 2.515 121 V HA -0.187 3.933 4.120 0.000 0.000 0.250 121 V C 2.349 178.359 176.094 -0.140 0.000 1.058 121 V CA 1.981 64.206 62.300 -0.125 0.000 1.064 121 V CB -0.846 30.919 31.823 -0.096 0.000 0.675 121 V HN 0.279 nan 8.190 nan 0.000 0.461 122 S N 1.192 116.806 115.700 -0.143 0.000 2.356 122 S HA -0.016 4.454 4.470 0.000 0.000 0.223 122 S C 2.309 176.764 174.600 -0.241 0.000 1.032 122 S CA 1.639 59.755 58.200 -0.140 0.000 1.005 122 S CB -0.665 62.480 63.200 -0.091 0.000 0.867 122 S HN 0.922 nan 8.310 nan 0.000 0.449 123 A N 1.688 124.314 122.820 -0.323 0.000 1.877 123 A HA -0.010 4.311 4.320 0.000 0.000 0.216 123 A C 2.132 179.362 177.584 -0.591 0.000 1.186 123 A CA 1.198 52.830 52.037 -0.676 0.000 0.620 123 A CB -0.833 17.848 19.000 -0.532 0.000 0.822 123 A HN 0.441 nan 8.150 nan 0.000 0.443 124 L N -0.794 120.232 121.223 -0.329 0.000 2.083 124 L HA -0.209 4.131 4.340 0.000 0.000 0.209 124 L C 3.092 179.828 176.870 -0.223 0.000 1.083 124 L CA 1.065 55.765 54.840 -0.233 0.000 0.752 124 L CB -0.651 41.323 42.059 -0.142 0.000 0.899 124 L HN 0.460 nan 8.230 nan 0.000 0.433 125 A N 0.264 122.966 122.820 -0.196 0.000 1.933 125 A HA -0.204 4.116 4.320 0.000 0.000 0.218 125 A C 2.392 179.879 177.584 -0.162 0.000 1.175 125 A CA 1.487 53.436 52.037 -0.146 0.000 0.628 125 A CB -0.423 18.510 19.000 -0.111 0.000 0.814 125 A HN 0.341 nan 8.150 nan 0.000 0.444 126 R N -0.493 119.873 120.500 -0.223 0.000 2.075 126 R HA -0.082 4.259 4.340 0.000 0.000 0.232 126 R C 2.205 178.387 176.300 -0.196 0.000 1.126 126 R CA 1.493 57.485 56.100 -0.180 0.000 0.963 126 R CB -0.675 29.517 30.300 -0.181 0.000 0.858 126 R HN 0.588 nan 8.270 nan 0.000 0.435 127 V N -0.012 119.707 119.914 -0.324 0.000 2.427 127 V HA -0.184 3.936 4.120 0.000 0.000 0.248 127 V C 2.181 177.902 176.094 -0.622 0.000 1.051 127 V CA 1.774 63.781 62.300 -0.487 0.000 1.048 127 V CB -0.474 30.994 31.823 -0.591 0.000 0.666 127 V HN 0.193 nan 8.190 nan 0.000 0.456 128 K N 0.331 120.510 120.400 -0.368 0.000 2.063 128 K HA -0.228 4.093 4.320 0.000 0.000 0.208 128 K C 2.550 179.118 176.600 -0.053 0.000 1.048 128 K CA 1.915 58.096 56.287 -0.177 0.000 0.928 128 K CB -0.302 32.146 32.500 -0.087 0.000 0.713 128 K HN 0.482 nan 8.250 nan 0.000 0.442 129 R N 0.357 120.821 120.500 -0.061 0.000 2.073 129 R HA -0.139 4.201 4.340 0.000 0.000 0.234 129 R C 1.691 178.034 176.300 0.071 0.000 1.134 129 R CA 2.064 58.171 56.100 0.011 0.000 0.952 129 R CB -0.103 30.189 30.300 -0.012 0.000 0.850 129 R HN 0.302 nan 8.270 nan 0.000 0.433 130 D N -0.404 120.008 120.400 0.021 0.000 2.144 130 D HA -0.150 4.490 4.640 0.000 0.000 0.200 130 D C 1.702 178.185 176.300 0.304 0.000 0.978 130 D CA 0.941 55.013 54.000 0.119 0.000 0.833 130 D CB -0.145 40.683 40.800 0.047 0.000 0.961 130 D HN 0.139 nan 8.370 nan 0.000 0.470 131 F N 1.661 121.646 119.950 0.057 0.000 2.171 131 F HA -0.060 4.467 4.527 0.000 0.000 0.300 131 F C 2.321 178.164 175.800 0.072 0.000 1.090 131 F CA 0.655 58.679 58.000 0.041 0.000 1.293 131 F CB -0.813 38.160 39.000 -0.045 0.000 1.013 131 F HN 0.059 nan 8.300 nan 0.000 0.486 132 E N -1.207 119.155 120.200 0.269 0.000 2.072 132 E HA -0.263 4.087 4.350 0.000 0.000 0.191 132 E C 2.064 178.757 176.600 0.154 0.000 0.985 132 E CA 1.348 57.852 56.400 0.174 0.000 0.801 132 E CB -0.551 29.229 29.700 0.134 0.000 0.750 132 E HN 0.501 nan 8.360 nan 0.000 0.452 133 Y N 1.512 121.855 120.300 0.072 0.000 2.145 133 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 133 Y C 1.935 177.841 175.900 0.009 0.000 1.145 133 Y CA 1.371 59.493 58.100 0.037 0.000 1.148 133 Y CB -0.219 38.259 38.460 0.030 0.000 0.981 133 Y HN -0.061 nan 8.280 nan 0.000 0.507 134 L N -0.640 120.615 121.223 0.052 0.000 2.046 134 L HA -0.241 4.099 4.340 0.000 0.000 0.208 134 L C 2.861 179.656 176.870 -0.123 0.000 1.077 134 L CA 1.643 56.387 54.840 -0.159 0.000 0.747 134 L CB -0.814 41.320 42.059 0.126 0.000 0.896 134 L HN 0.307 nan 8.230 nan 0.000 0.432 135 S N -0.547 115.192 115.700 0.065 0.000 2.359 135 S HA -0.220 4.250 4.470 0.000 0.000 0.224 135 S C 2.131 176.742 174.600 0.018 0.000 1.035 135 S CA 2.179 60.440 58.200 0.101 0.000 1.018 135 S CB -0.300 62.949 63.200 0.081 0.000 0.876 135 S HN 0.662 nan 8.310 nan 0.000 0.448 136 T N 0.161 114.679 114.554 -0.060 0.000 2.777 136 T HA -0.006 4.344 4.350 0.000 0.000 0.266 136 T C 2.032 176.656 174.700 -0.127 0.000 1.040 136 T CA 0.666 62.720 62.100 -0.077 0.000 1.141 136 T CB -0.424 68.395 68.868 -0.082 0.000 0.868 136 T HN 0.243 nan 8.240 nan 0.000 0.444 137 R N 0.232 120.560 120.500 -0.287 0.000 2.073 137 R HA 0.036 4.376 4.340 0.000 0.000 0.234 137 R C 2.218 178.455 176.300 -0.105 0.000 1.134 137 R CA 1.231 57.161 56.100 -0.282 0.000 0.952 137 R CB -0.967 29.011 30.300 -0.537 0.000 0.850 137 R HN 0.449 nan 8.270 nan 0.000 0.433 138 F N 1.150 121.010 119.950 -0.150 0.000 2.171 138 F HA -0.122 4.405 4.527 0.000 0.000 0.300 138 F C 2.651 178.399 175.800 -0.086 0.000 1.090 138 F CA 1.052 58.920 58.000 -0.220 0.000 1.293 138 F CB -0.672 38.158 39.000 -0.284 0.000 1.013 138 F HN -0.047 nan 8.300 nan 0.000 0.486 139 S N -0.410 115.360 115.700 0.116 0.000 2.383 139 S HA -0.237 4.233 4.470 0.000 0.000 0.229 139 S C 1.937 176.568 174.600 0.052 0.000 1.030 139 S CA 1.265 59.502 58.200 0.061 0.000 1.002 139 S CB -0.402 62.816 63.200 0.030 0.000 0.829 139 S HN 0.498 nan 8.310 nan 0.000 0.467 140 Q N 0.306 120.135 119.800 0.048 0.000 2.084 140 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 140 Q C 2.253 178.293 176.000 0.068 0.000 0.978 140 Q CA 1.612 57.439 55.803 0.040 0.000 0.844 140 Q CB -0.522 28.227 28.738 0.019 0.000 0.898 140 Q HN 0.464 nan 8.270 nan 0.000 0.426 141 T N 1.255 115.888 114.554 0.131 0.000 2.777 141 T HA -0.197 4.153 4.350 0.000 0.000 0.266 141 T C 1.799 176.560 174.700 0.102 0.000 1.040 141 T CA 1.548 63.743 62.100 0.158 0.000 1.141 141 T CB -0.215 68.862 68.868 0.350 0.000 0.868 141 T HN 0.336 nan 8.240 nan 0.000 0.444 142 Q N 1.679 121.530 119.800 0.086 0.000 2.124 142 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 142 Q C 2.042 178.059 176.000 0.028 0.000 0.977 142 Q CA 1.635 57.463 55.803 0.042 0.000 0.850 142 Q CB -1.136 27.614 28.738 0.019 0.000 0.901 142 Q HN 0.355 nan 8.270 nan 0.000 0.429 143 V N 0.749 120.681 119.914 0.030 0.000 2.295 143 V HA -0.224 3.896 4.120 0.000 0.000 0.246 143 V C 2.476 178.581 176.094 0.019 0.000 1.049 143 V CA 1.781 64.092 62.300 0.019 0.000 1.024 143 V CB -0.627 31.206 31.823 0.017 0.000 0.648 143 V HN 0.396 nan 8.190 nan 0.000 0.447 144 L N -0.039 121.199 121.223 0.026 0.000 2.012 144 L HA -0.196 4.144 4.340 0.000 0.000 0.210 144 L C 2.741 179.622 176.870 0.019 0.000 1.073 144 L CA 1.773 56.626 54.840 0.022 0.000 0.748 144 L CB -0.771 41.303 42.059 0.026 0.000 0.891 144 L HN 0.377 nan 8.230 nan 0.000 0.431 145 A N -0.226 122.609 122.820 0.025 0.000 1.902 145 A HA -0.187 4.133 4.320 0.000 0.000 0.217 145 A C 2.499 180.089 177.584 0.010 0.000 1.181 145 A CA 1.770 53.818 52.037 0.019 0.000 0.623 145 A CB -0.723 18.290 19.000 0.023 0.000 0.818 145 A HN 0.436 nan 8.150 nan 0.000 0.443 146 A N -0.012 122.813 122.820 0.009 0.000 1.877 146 A HA -0.190 4.130 4.320 0.000 0.000 0.216 146 A C 1.905 179.490 177.584 0.002 0.000 1.186 146 A CA 1.661 53.700 52.037 0.003 0.000 0.620 146 A CB -0.582 18.419 19.000 0.002 0.000 0.822 146 A HN 0.641 nan 8.150 nan 0.000 0.443 147 E N 0.161 120.364 120.200 0.004 0.000 2.204 147 E HA -0.101 4.249 4.350 0.000 0.000 0.194 147 E C 1.894 178.495 176.600 0.003 0.000 0.989 147 E CA 1.200 57.602 56.400 0.003 0.000 0.824 147 E CB -0.142 29.561 29.700 0.004 0.000 0.756 147 E HN 0.754 nan 8.360 nan 0.000 0.477 148 S N -0.895 114.807 115.700 0.004 0.000 2.556 148 S HA 0.248 4.718 4.470 0.000 0.000 0.216 148 S C 1.501 176.102 174.600 0.002 0.000 0.970 148 S CA 0.207 58.409 58.200 0.003 0.000 0.912 148 S CB 0.652 63.855 63.200 0.005 0.000 0.790 148 S HN 0.327 nan 8.310 nan 0.000 0.504 149 G N 1.653 110.454 108.800 0.001 0.000 2.148 149 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 149 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 149 G C -0.095 174.804 174.900 -0.001 0.000 0.981 149 G CA 0.167 45.266 45.100 -0.001 0.000 0.670 149 G HN 0.608 nan 8.290 nan 0.000 0.528 150 D N 0.981 121.382 120.400 0.001 0.000 2.608 150 D HA 0.582 5.222 4.640 0.000 0.000 0.224 150 D C 1.734 178.033 176.300 -0.001 0.000 1.123 150 D CA 0.659 54.660 54.000 0.001 0.000 1.030 150 D CB 0.033 40.837 40.800 0.006 0.000 1.093 150 D HN 0.461 nan 8.370 nan 0.000 0.497 151 A N 2.385 125.203 122.820 -0.005 0.000 1.892 151 A HA -0.184 4.136 4.320 0.000 0.000 0.218 151 A C 2.331 179.908 177.584 -0.011 0.000 1.188 151 A CA 1.401 53.433 52.037 -0.008 0.000 0.631 151 A CB -0.496 18.498 19.000 -0.009 0.000 0.822 151 A HN 0.424 nan 8.150 nan 0.000 0.447 152 V N -0.416 119.492 119.914 -0.010 0.000 2.255 152 V HA -0.256 3.864 4.120 0.000 0.000 0.247 152 V C 2.757 178.842 176.094 -0.014 0.000 1.051 152 V CA 2.573 64.865 62.300 -0.013 0.000 1.018 152 V CB -1.329 30.487 31.823 -0.011 0.000 0.641 152 V HN 0.619 nan 8.190 nan 0.000 0.445 153 T N -0.659 113.891 114.554 -0.006 0.000 2.788 153 T HA -0.218 4.132 4.350 0.000 0.000 0.268 153 T C 1.792 176.488 174.700 -0.006 0.000 1.044 153 T CA 1.628 63.728 62.100 0.001 0.000 1.139 153 T CB -0.409 68.471 68.868 0.019 0.000 0.867 153 T HN 0.542 nan 8.240 nan 0.000 0.454 154 D N 1.093 121.489 120.400 -0.007 0.000 2.087 154 D HA -0.087 4.553 4.640 0.000 0.000 0.192 154 D C 2.439 178.720 176.300 -0.033 0.000 0.993 154 D CA 1.671 55.663 54.000 -0.013 0.000 0.828 154 D CB -0.763 40.031 40.800 -0.011 0.000 0.968 154 D HN 0.424 nan 8.370 nan 0.000 0.448 155 G N 0.716 109.495 108.800 -0.034 0.000 2.440 155 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 155 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 155 G C 2.082 176.943 174.900 -0.066 0.000 1.154 155 G CA 0.784 45.856 45.100 -0.046 0.000 0.767 155 G HN 0.385 nan 8.290 nan 0.000 0.552 156 I N 0.112 120.644 120.570 -0.063 0.000 2.179 156 I HA -0.159 4.011 4.170 0.000 0.000 0.242 156 I C 2.570 178.600 176.117 -0.146 0.000 1.088 156 I CA 0.811 62.059 61.300 -0.087 0.000 1.357 156 I CB -0.180 37.783 38.000 -0.063 0.000 1.051 156 I HN 0.092 nan 8.210 nan 0.000 0.409 157 I N 0.389 120.877 120.570 -0.138 0.000 2.252 157 I HA -0.238 3.932 4.170 0.000 0.000 0.245 157 I C 2.535 178.510 176.117 -0.237 0.000 1.102 157 I CA 1.668 62.829 61.300 -0.232 0.000 1.385 157 I CB -0.727 37.211 38.000 -0.102 0.000 1.064 157 I HN 0.150 nan 8.210 nan 0.000 0.414 158 T N 0.109 114.580 114.554 -0.138 0.000 2.720 158 T HA -0.184 4.166 4.350 0.000 0.000 0.268 158 T C 1.558 176.176 174.700 -0.138 0.000 1.037 158 T CA 1.631 63.661 62.100 -0.117 0.000 1.144 158 T CB -0.326 68.498 68.868 -0.074 0.000 0.864 158 T HN 0.295 nan 8.240 nan 0.000 0.444 159 D N 0.902 121.218 120.400 -0.139 0.000 2.117 159 D HA -0.015 4.625 4.640 0.000 0.000 0.197 159 D C 2.040 178.233 176.300 -0.179 0.000 0.987 159 D CA 0.788 54.709 54.000 -0.132 0.000 0.829 159 D CB -0.339 40.394 40.800 -0.112 0.000 0.961 159 D HN 0.375 nan 8.370 nan 0.000 0.460 160 I N 0.175 120.583 120.570 -0.270 0.000 2.252 160 I HA -0.220 3.951 4.170 0.000 0.000 0.245 160 I C 2.139 178.047 176.117 -0.348 0.000 1.102 160 I CA 0.307 61.384 61.300 -0.373 0.000 1.385 160 I CB -0.021 37.584 38.000 -0.658 0.000 1.064 160 I HN 0.005 nan 8.210 nan 0.000 0.414 161 L N 0.805 121.840 121.223 -0.314 0.000 2.079 161 L HA -0.204 4.136 4.340 0.000 0.000 0.210 161 L C 2.583 179.375 176.870 -0.130 0.000 1.081 161 L CA 1.714 56.439 54.840 -0.191 0.000 0.752 161 L CB -1.053 40.928 42.059 -0.130 0.000 0.896 161 L HN 0.187 nan 8.230 nan 0.000 0.433 162 R N -0.889 119.537 120.500 -0.124 0.000 2.073 162 R HA -0.166 4.174 4.340 0.000 0.000 0.234 162 R C 2.241 178.493 176.300 -0.080 0.000 1.134 162 R CA 2.031 58.079 56.100 -0.086 0.000 0.952 162 R CB -0.264 29.989 30.300 -0.078 0.000 0.850 162 R HN 0.568 nan 8.270 nan 0.000 0.433 163 T N -1.006 113.482 114.554 -0.111 0.000 2.867 163 T HA -0.072 4.278 4.350 0.000 0.000 0.268 163 T C 2.051 176.664 174.700 -0.146 0.000 1.057 163 T CA 0.944 62.983 62.100 -0.102 0.000 1.136 163 T CB -0.252 68.547 68.868 -0.116 0.000 0.874 163 T HN 0.196 nan 8.240 nan 0.000 0.466 164 L N 0.882 121.983 121.223 -0.203 0.000 2.056 164 L HA 0.117 4.457 4.340 0.000 0.000 0.207 164 L C 3.192 180.005 176.870 -0.095 0.000 1.078 164 L CA 1.386 56.070 54.840 -0.261 0.000 0.749 164 L CB -1.047 40.889 42.059 -0.205 0.000 0.901 164 L HN 0.497 nan 8.230 nan 0.000 0.433 165 G N -0.283 108.496 108.800 -0.035 0.000 2.440 165 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 165 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 165 G C 1.683 176.654 174.900 0.119 0.000 1.154 165 G CA 0.857 45.980 45.100 0.038 0.000 0.767 165 G HN 0.264 nan 8.290 nan 0.000 0.552 166 K N 0.408 120.870 120.400 0.104 0.000 2.025 166 K HA 0.063 4.383 4.320 0.000 0.000 0.207 166 K C 2.849 179.616 176.600 0.278 0.000 1.049 166 K CA 1.167 57.591 56.287 0.227 0.000 0.933 166 K CB -0.280 32.309 32.500 0.148 0.000 0.714 166 K HN 0.214 nan 8.250 nan 0.000 0.438 167 A N 1.246 124.155 122.820 0.148 0.000 1.898 167 A HA -0.117 4.203 4.320 0.000 0.000 0.216 167 A C 2.066 179.775 177.584 0.207 0.000 1.181 167 A CA 1.299 53.444 52.037 0.179 0.000 0.620 167 A CB -0.531 18.483 19.000 0.022 0.000 0.819 167 A HN 0.326 nan 8.150 nan 0.000 0.442 168 I N -2.164 118.524 120.570 0.197 0.000 2.179 168 I HA -0.278 3.892 4.170 0.000 0.000 0.242 168 I C 2.432 178.654 176.117 0.174 0.000 1.088 168 I CA 1.728 63.148 61.300 0.201 0.000 1.357 168 I CB -0.348 37.759 38.000 0.178 0.000 1.051 168 I HN 0.758 nan 8.210 nan 0.000 0.409 169 W N 1.616 122.950 121.300 0.058 0.000 2.355 169 W HA -0.215 4.445 4.660 -0.000 0.000 0.309 169 W C 2.353 178.902 176.519 0.050 0.000 1.206 169 W CA 1.461 58.831 57.345 0.042 0.000 1.284 169 W CB -0.347 29.129 29.460 0.027 0.000 1.145 169 W HN -0.021 nan 8.180 nan 0.000 0.502 170 M N 0.084 119.455 119.600 -0.382 0.000 2.117 170 M HA -0.212 4.268 4.480 0.000 0.000 0.262 170 M C 2.233 178.335 176.300 -0.330 0.000 1.065 170 M CA 1.697 56.622 55.300 -0.626 0.000 1.114 170 M CB -0.867 31.560 32.600 -0.288 0.000 1.361 170 M HN 0.081 nan 8.290 nan 0.000 0.408 171 L N -0.496 120.661 121.223 -0.109 0.000 2.046 171 L HA -0.148 4.193 4.340 0.000 0.000 0.208 171 L C 2.673 179.479 176.870 -0.106 0.000 1.077 171 L CA 1.380 56.183 54.840 -0.061 0.000 0.747 171 L CB -1.217 40.846 42.059 0.008 0.000 0.896 171 L HN 0.404 nan 8.230 nan 0.000 0.432 172 G N -0.519 108.218 108.800 -0.105 0.000 2.440 172 G HA2 -0.270 3.691 3.960 0.000 0.000 0.218 172 G HA3 -0.270 3.691 3.960 0.000 0.000 0.218 172 G C 1.743 176.566 174.900 -0.128 0.000 1.154 172 G CA 0.827 45.880 45.100 -0.079 0.000 0.767 172 G HN 0.482 nan 8.290 nan 0.000 0.552 173 A N 0.420 123.082 122.820 -0.264 0.000 1.930 173 A HA -0.012 4.308 4.320 0.000 0.000 0.217 173 A C 2.601 180.078 177.584 -0.180 0.000 1.175 173 A CA 2.591 54.475 52.037 -0.255 0.000 0.627 173 A CB -0.933 17.782 19.000 -0.476 0.000 0.815 173 A HN 0.554 nan 8.150 nan 0.000 0.443 174 T N -2.183 112.261 114.554 -0.183 0.000 3.023 174 T HA 0.111 4.461 4.350 0.000 0.000 0.266 174 T C 1.599 176.243 174.700 -0.094 0.000 1.093 174 T CA 1.153 63.175 62.100 -0.129 0.000 1.129 174 T CB -0.309 68.486 68.868 -0.123 0.000 0.899 174 T HN 0.289 nan 8.240 nan 0.000 0.491 175 L N -0.051 121.118 121.223 -0.089 0.000 2.477 175 L HA 0.336 4.676 4.340 0.000 0.000 0.220 175 L C 1.408 178.246 176.870 -0.053 0.000 1.106 175 L CA -0.110 54.688 54.840 -0.070 0.000 0.851 175 L CB -0.164 41.854 42.059 -0.068 0.000 0.994 175 L HN 0.198 nan 8.230 nan 0.000 0.462 176 K N 1.655 122.024 120.400 -0.052 0.000 2.484 176 K HA 0.245 4.566 4.320 0.000 0.000 0.280 176 K C -0.084 176.500 176.600 -0.028 0.000 1.013 176 K CA 0.025 56.293 56.287 -0.032 0.000 1.029 176 K CB 0.745 33.229 32.500 -0.027 0.000 0.902 176 K HN 0.079 nan 8.250 nan 0.000 0.481 177 A N 0.000 122.809 122.820 -0.019 0.000 2.254 177 A HA 0.000 4.320 4.320 0.000 0.000 0.244 177 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 177 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 177 A HN 0.000 nan 8.150 nan 0.000 0.486