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 2o70_1_B DATA FIRST_RESID 2 DATA SEQUENCE DINVVNALAY EDFVKLFGNV VEKCPLISAA IWSYRPFKDL ADIEARISEF DATA SEQUENCE IHSLPDSGKE GILRCHPDLA GRDLQSGTLT PESQEEQSQA GMTTLDSAEI DATA SEQUENCE VHMYRLNSEY KERFGFPFVI CARLNNKADI VRQLSERLKN RRTAELECAI DATA SEQUENCE EEVKKICSLR LHSI 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.359 176.300 0.099 0.000 2.045 2 D CA 0.000 54.041 54.000 0.069 0.000 0.868 2 D CB 0.000 40.835 40.800 0.058 0.000 0.688 3 I N 3.977 124.608 120.570 0.103 0.000 2.676 3 I HA 0.024 4.185 4.170 -0.015 0.000 0.259 3 I C 1.593 177.795 176.117 0.141 0.000 1.194 3 I CA 1.272 62.655 61.300 0.138 0.000 1.473 3 I CB -0.239 37.837 38.000 0.128 0.000 1.096 3 I HN 0.439 nan 8.210 nan 0.000 0.443 4 N N -0.662 118.099 118.700 0.102 0.000 2.120 4 N HA -0.198 4.533 4.740 -0.015 0.000 0.188 4 N C 2.019 177.592 175.510 0.104 0.000 1.024 4 N CA 1.424 54.526 53.050 0.087 0.000 0.852 4 N CB -0.168 38.355 38.487 0.061 0.000 1.003 4 N HN 0.338 nan 8.380 nan 0.000 0.424 5 V N 0.724 120.703 119.914 0.109 0.000 2.427 5 V HA -0.141 3.970 4.120 -0.015 0.000 0.248 5 V C 1.938 178.143 176.094 0.185 0.000 1.051 5 V CA 1.378 63.751 62.300 0.120 0.000 1.048 5 V CB -0.260 31.620 31.823 0.095 0.000 0.666 5 V HN 0.071 nan 8.190 nan 0.000 0.456 6 V N 1.252 121.305 119.914 0.232 0.000 2.295 6 V HA -0.228 3.883 4.120 -0.015 0.000 0.246 6 V C 2.464 178.797 176.094 0.398 0.000 1.049 6 V CA 2.525 65.048 62.300 0.371 0.000 1.024 6 V CB -1.116 30.945 31.823 0.397 0.000 0.648 6 V HN 0.605 nan 8.190 nan 0.000 0.447 7 N N 0.353 119.220 118.700 0.278 0.000 2.348 7 N HA -0.094 4.637 4.740 -0.015 0.000 0.185 7 N C 1.447 177.028 175.510 0.118 0.000 1.019 7 N CA 1.448 54.597 53.050 0.165 0.000 0.880 7 N CB -0.245 38.288 38.487 0.078 0.000 0.965 7 N HN 0.543 nan 8.380 nan 0.000 0.437 8 A N -0.401 122.515 122.820 0.160 0.000 2.308 8 A HA 0.184 4.495 4.320 -0.015 0.000 0.217 8 A C 0.348 178.053 177.584 0.202 0.000 1.216 8 A CA -0.297 51.823 52.037 0.137 0.000 0.864 8 A CB 0.157 19.216 19.000 0.099 0.000 0.902 8 A HN 0.017 nan 8.150 nan 0.000 0.499 9 L N 0.879 122.287 121.223 0.309 0.000 2.416 9 L HA 0.402 4.733 4.340 -0.015 0.000 0.272 9 L C 0.993 178.096 176.870 0.388 0.000 1.161 9 L CA -0.264 54.782 54.840 0.344 0.000 0.845 9 L CB 0.252 42.603 42.059 0.486 0.000 1.119 9 L HN 0.330 nan 8.230 nan 0.000 0.464 10 A N 4.127 127.052 122.820 0.175 0.000 2.520 10 A HA 0.046 4.357 4.320 -0.015 0.000 0.235 10 A C 0.950 178.387 177.584 -0.245 0.000 1.065 10 A CA 0.392 52.419 52.037 -0.018 0.000 0.764 10 A CB -0.379 18.517 19.000 -0.173 0.000 1.002 10 A HN 0.834 nan 8.150 nan 0.000 0.502 11 Y N -0.394 119.475 120.300 -0.718 0.000 2.274 11 Y HA -0.147 4.396 4.550 -0.011 0.000 0.290 11 Y C 1.661 177.280 175.900 -0.468 0.000 1.145 11 Y CA 1.584 58.908 58.100 -1.294 0.000 1.203 11 Y CB -0.466 36.836 38.460 -1.931 0.000 0.984 11 Y HN 0.769 nan 8.280 nan 0.000 0.533 12 E N 0.766 120.614 120.200 -0.587 0.000 2.085 12 E HA -0.192 4.149 4.350 -0.015 0.000 0.194 12 E C 1.609 178.160 176.600 -0.082 0.000 0.994 12 E CA 1.522 57.778 56.400 -0.239 0.000 0.801 12 E CB -0.129 29.381 29.700 -0.318 0.000 0.743 12 E HN 0.583 nan 8.360 nan 0.000 0.453 13 D N -0.164 120.194 120.400 -0.070 0.000 2.149 13 D HA -0.114 4.517 4.640 -0.015 0.000 0.201 13 D C 1.661 178.033 176.300 0.121 0.000 0.972 13 D CA 0.525 54.535 54.000 0.018 0.000 0.835 13 D CB -0.247 40.570 40.800 0.029 0.000 0.966 13 D HN 0.088 nan 8.370 nan 0.000 0.476 14 F N 1.640 121.624 119.950 0.056 0.000 2.102 14 F HA -0.230 4.288 4.527 -0.016 0.000 0.298 14 F C 2.231 178.167 175.800 0.227 0.000 1.105 14 F CA 1.116 59.261 58.000 0.241 0.000 1.239 14 F CB -0.112 39.011 39.000 0.205 0.000 0.991 14 F HN -0.234 nan 8.300 nan 0.000 0.474 15 V N 0.376 120.454 119.914 0.272 0.000 2.427 15 V HA -0.293 3.818 4.120 -0.015 0.000 0.248 15 V C 2.350 178.469 176.094 0.043 0.000 1.051 15 V CA 2.013 64.409 62.300 0.160 0.000 1.048 15 V CB -0.670 31.226 31.823 0.121 0.000 0.666 15 V HN 0.266 nan 8.190 nan 0.000 0.456 16 K N -0.556 119.849 120.400 0.010 0.000 2.057 16 K HA -0.177 4.134 4.320 -0.015 0.000 0.207 16 K C 2.102 178.637 176.600 -0.108 0.000 1.049 16 K CA 1.445 57.706 56.287 -0.043 0.000 0.931 16 K CB -0.270 32.203 32.500 -0.045 0.000 0.714 16 K HN 0.268 nan 8.250 nan 0.000 0.440 17 L N -0.414 120.709 121.223 -0.167 0.000 2.095 17 L HA -0.030 4.301 4.340 -0.015 0.000 0.204 17 L C 1.382 177.931 176.870 -0.535 0.000 1.080 17 L CA 1.678 56.287 54.840 -0.385 0.000 0.759 17 L CB -0.039 41.703 42.059 -0.528 0.000 0.914 17 L HN 0.027 nan 8.230 nan 0.000 0.439 18 F N -1.305 118.456 119.950 -0.314 0.000 2.695 18 F HA 0.316 4.835 4.527 -0.014 0.000 0.303 18 F C 2.137 177.821 175.800 -0.192 0.000 1.091 18 F CA 0.357 58.158 58.000 -0.333 0.000 1.300 18 F CB -0.458 38.163 39.000 -0.632 0.000 1.071 18 F HN 0.054 nan 8.300 nan 0.000 0.578 19 G N -0.403 108.393 108.800 -0.007 0.000 2.559 19 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.216 19 G HA3 -0.230 3.721 3.960 -0.015 0.000 0.216 19 G C 1.234 176.121 174.900 -0.021 0.000 1.126 19 G CA 0.456 45.558 45.100 0.003 0.000 0.778 19 G HN 0.376 nan 8.290 nan 0.000 0.543 20 N N 0.284 118.959 118.700 -0.042 0.000 2.235 20 N HA 0.040 4.771 4.740 -0.015 0.000 0.231 20 N C 2.077 177.562 175.510 -0.043 0.000 1.177 20 N CA 0.253 53.273 53.050 -0.051 0.000 0.874 20 N CB 0.753 39.202 38.487 -0.064 0.000 1.097 20 N HN 0.148 nan 8.380 nan 0.000 0.518 21 V N -1.553 118.351 119.914 -0.016 0.000 2.626 21 V HA 0.055 4.166 4.120 -0.015 0.000 0.252 21 V C 0.776 176.875 176.094 0.007 0.000 1.067 21 V CA 0.917 63.219 62.300 0.003 0.000 1.081 21 V CB -0.403 31.447 31.823 0.045 0.000 0.686 21 V HN -0.105 nan 8.190 nan 0.000 0.468 22 V N 1.687 121.600 119.914 -0.002 0.000 2.357 22 V HA 0.407 4.518 4.120 -0.015 0.000 0.284 22 V C 0.080 176.128 176.094 -0.076 0.000 1.018 22 V CA -0.688 61.611 62.300 -0.002 0.000 0.841 22 V CB 1.035 32.872 31.823 0.023 0.000 0.991 22 V HN 0.555 nan 8.190 nan 0.000 0.437 23 E N 4.920 125.008 120.200 -0.186 0.000 2.694 23 E HA -0.036 4.305 4.350 -0.015 0.000 0.250 23 E C 0.645 177.089 176.600 -0.261 0.000 0.963 23 E CA 0.619 56.824 56.400 -0.325 0.000 0.949 23 E CB -0.129 29.147 29.700 -0.707 0.000 0.911 23 E HN 0.579 nan 8.360 nan 0.000 0.500 24 K N 2.278 122.587 120.400 -0.152 0.000 3.020 24 K HA -0.227 4.084 4.320 -0.015 0.000 0.266 24 K C -0.838 175.725 176.600 -0.062 0.000 1.067 24 K CA 0.864 57.094 56.287 -0.094 0.000 0.780 24 K CB -2.048 30.397 32.500 -0.092 0.000 1.220 24 K HN 0.501 nan 8.250 nan 0.000 0.483 25 C N 0.623 119.890 119.300 -0.055 0.000 3.094 25 C HA 0.170 4.620 4.460 -0.015 0.000 0.262 25 C C -0.750 174.226 174.990 -0.023 0.000 1.459 25 C CA -1.176 57.828 59.018 -0.023 0.000 1.570 25 C CB 0.141 27.878 27.740 -0.004 0.000 2.056 25 C HN 0.308 nan 8.230 nan 0.000 0.499 26 P HA -0.144 nan 4.420 nan 0.000 0.222 26 P C 1.638 178.926 177.300 -0.020 0.000 1.147 26 P CA 0.900 63.994 63.100 -0.011 0.000 0.790 26 P CB 0.208 31.904 31.700 -0.006 0.000 0.780 27 L N -0.446 120.759 121.223 -0.030 0.000 2.081 27 L HA -0.165 4.166 4.340 -0.015 0.000 0.212 27 L C 2.348 179.118 176.870 -0.167 0.000 1.080 27 L CA 1.850 56.657 54.840 -0.054 0.000 0.754 27 L CB -1.159 40.897 42.059 -0.004 0.000 0.893 27 L HN -0.177 nan 8.230 nan 0.000 0.433 28 I N -0.436 120.018 120.570 -0.193 0.000 2.202 28 I HA -0.251 3.910 4.170 -0.015 0.000 0.242 28 I C 2.673 178.618 176.117 -0.287 0.000 1.091 28 I CA 1.391 62.437 61.300 -0.423 0.000 1.368 28 I CB -0.623 37.256 38.000 -0.202 0.000 1.058 28 I HN 0.527 nan 8.210 nan 0.000 0.410 29 S N 1.492 117.147 115.700 -0.075 0.000 2.383 29 S HA -0.122 4.339 4.470 -0.015 0.000 0.227 29 S C 2.250 176.976 174.600 0.211 0.000 1.026 29 S CA 0.863 59.115 58.200 0.086 0.000 0.981 29 S CB -0.531 62.735 63.200 0.110 0.000 0.818 29 S HN 0.383 nan 8.310 nan 0.000 0.472 30 A N 2.155 125.031 122.820 0.093 0.000 1.933 30 A HA 0.266 4.577 4.320 -0.015 0.000 0.218 30 A C 2.558 180.149 177.584 0.012 0.000 1.175 30 A CA 1.835 53.918 52.037 0.077 0.000 0.628 30 A CB -1.514 17.480 19.000 -0.011 0.000 0.814 30 A HN 0.907 nan 8.150 nan 0.000 0.444 31 A N 0.657 123.408 122.820 -0.114 0.000 1.877 31 A HA -0.073 4.238 4.320 -0.015 0.000 0.216 31 A C 2.005 179.524 177.584 -0.108 0.000 1.186 31 A CA 1.729 53.667 52.037 -0.165 0.000 0.620 31 A CB -0.824 17.912 19.000 -0.441 0.000 0.822 31 A HN 1.044 nan 8.150 nan 0.000 0.443 32 I N -4.191 116.372 120.570 -0.012 0.000 3.001 32 I HA -0.050 4.111 4.170 -0.015 0.000 0.268 32 I C 1.947 178.179 176.117 0.191 0.000 1.267 32 I CA 0.705 62.124 61.300 0.199 0.000 1.472 32 I CB -0.715 37.456 38.000 0.285 0.000 1.089 32 I HN 0.478 nan 8.210 nan 0.000 0.468 33 W N 1.861 123.040 121.300 -0.203 0.000 2.387 33 W HA -0.174 4.474 4.660 -0.019 0.000 0.272 33 W C 2.261 178.555 176.519 -0.376 0.000 1.224 33 W CA 1.672 58.726 57.345 -0.485 0.000 1.210 33 W CB -0.149 28.923 29.460 -0.647 0.000 1.125 33 W HN 0.097 nan 8.180 nan 0.000 0.572 34 S N -0.601 114.917 115.700 -0.303 0.000 2.469 34 S HA -0.192 4.269 4.470 -0.015 0.000 0.238 34 S C 0.675 174.891 174.600 -0.640 0.000 0.998 34 S CA 0.999 58.882 58.200 -0.528 0.000 0.957 34 S CB -0.486 62.364 63.200 -0.583 0.000 0.764 34 S HN 0.370 nan 8.310 nan 0.000 0.514 35 Y N 1.608 121.735 120.300 -0.288 0.000 2.485 35 Y HA 0.255 4.792 4.550 -0.022 0.000 0.260 35 Y C 1.011 176.453 175.900 -0.763 0.000 1.173 35 Y CA -0.835 57.069 58.100 -0.326 0.000 1.252 35 Y CB -0.361 38.068 38.460 -0.052 0.000 1.123 35 Y HN 0.201 nan 8.280 nan 0.000 0.524 36 R N 1.882 121.762 120.500 -1.033 0.000 2.738 36 R HA 0.247 4.578 4.340 -0.015 0.000 0.268 36 R C -2.446 173.433 176.300 -0.703 0.000 1.062 36 R CA -1.400 53.918 56.100 -1.302 0.000 1.158 36 R CB -0.618 28.976 30.300 -1.176 0.000 1.046 36 R HN -0.050 nan 8.270 nan 0.000 0.493 37 P HA 0.101 nan 4.420 nan 0.000 0.275 37 P C -1.109 175.890 177.300 -0.501 0.000 1.228 37 P CA -0.147 62.662 63.100 -0.484 0.000 0.786 37 P CB 0.404 31.970 31.700 -0.224 0.000 0.927 38 F N 0.958 120.877 119.950 -0.052 0.000 2.385 38 F HA 0.340 4.856 4.527 -0.018 0.000 0.336 38 F C 2.071 177.868 175.800 -0.005 0.000 1.100 38 F CA -0.567 57.420 58.000 -0.021 0.000 1.116 38 F CB 1.345 40.342 39.000 -0.004 0.000 1.166 38 F HN 0.312 nan 8.300 nan 0.000 0.511 39 K N 0.340 120.848 120.400 0.181 0.000 2.025 39 K HA -0.112 4.199 4.320 -0.015 0.000 0.207 39 K C -0.437 176.228 176.600 0.108 0.000 1.049 39 K CA 1.861 58.210 56.287 0.103 0.000 0.933 39 K CB 0.093 32.638 32.500 0.075 0.000 0.714 39 K HN 0.899 nan 8.250 nan 0.000 0.438 40 D N -2.811 117.663 120.400 0.123 0.000 2.970 40 D HA -0.030 4.601 4.640 -0.015 0.000 0.344 40 D C 0.218 176.553 176.300 0.058 0.000 1.365 40 D CA -0.712 53.342 54.000 0.091 0.000 0.910 40 D CB -0.026 40.817 40.800 0.072 0.000 1.445 40 D HN -0.105 nan 8.370 nan 0.000 0.532 41 L N 0.405 121.642 121.223 0.024 0.000 2.156 41 L HA 0.255 4.586 4.340 -0.015 0.000 0.208 41 L C 2.215 179.063 176.870 -0.037 0.000 1.095 41 L CA 2.274 57.080 54.840 -0.057 0.000 0.770 41 L CB -1.169 40.813 42.059 -0.128 0.000 0.914 41 L HN 0.659 nan 8.230 nan 0.000 0.439 42 A N -0.878 121.967 122.820 0.041 0.000 1.940 42 A HA -0.283 4.028 4.320 -0.015 0.000 0.219 42 A C 2.117 179.719 177.584 0.030 0.000 1.176 42 A CA 1.940 54.012 52.037 0.058 0.000 0.631 42 A CB -0.798 18.243 19.000 0.069 0.000 0.814 42 A HN 0.528 nan 8.150 nan 0.000 0.446 43 D N 0.062 120.483 120.400 0.034 0.000 2.097 43 D HA -0.116 4.515 4.640 -0.015 0.000 0.195 43 D C 1.822 178.121 176.300 -0.003 0.000 0.989 43 D CA 1.285 55.324 54.000 0.064 0.000 0.827 43 D CB -0.256 40.641 40.800 0.162 0.000 0.966 43 D HN 0.495 nan 8.370 nan 0.000 0.456 44 I N 0.623 121.083 120.570 -0.183 0.000 2.179 44 I HA -0.236 3.925 4.170 -0.015 0.000 0.242 44 I C 2.388 178.408 176.117 -0.162 0.000 1.088 44 I CA 1.069 62.131 61.300 -0.398 0.000 1.357 44 I CB -0.309 37.317 38.000 -0.624 0.000 1.051 44 I HN 0.082 nan 8.210 nan 0.000 0.409 45 E N 0.979 121.128 120.200 -0.084 0.000 2.049 45 E HA -0.275 4.066 4.350 -0.015 0.000 0.198 45 E C 2.340 178.953 176.600 0.021 0.000 1.007 45 E CA 1.575 57.970 56.400 -0.007 0.000 0.809 45 E CB -0.250 29.476 29.700 0.042 0.000 0.749 45 E HN 0.534 nan 8.360 nan 0.000 0.450 46 A N 1.399 124.233 122.820 0.022 0.000 1.908 46 A HA -0.198 4.113 4.320 -0.015 0.000 0.218 46 A C 2.068 179.675 177.584 0.039 0.000 1.181 46 A CA 1.222 53.278 52.037 0.032 0.000 0.627 46 A CB -0.329 18.684 19.000 0.021 0.000 0.818 46 A HN 0.034 nan 8.150 nan 0.000 0.445 47 R N -0.348 120.174 120.500 0.035 0.000 2.075 47 R HA -0.014 4.317 4.340 -0.015 0.000 0.232 47 R C 2.024 178.402 176.300 0.130 0.000 1.126 47 R CA 1.342 57.477 56.100 0.058 0.000 0.963 47 R CB -0.900 29.476 30.300 0.126 0.000 0.858 47 R HN 0.666 nan 8.270 nan 0.000 0.435 48 I N 0.278 120.904 120.570 0.094 0.000 2.179 48 I HA -0.289 3.872 4.170 -0.015 0.000 0.242 48 I C 2.586 178.801 176.117 0.163 0.000 1.088 48 I CA 1.426 62.794 61.300 0.114 0.000 1.357 48 I CB -0.393 37.634 38.000 0.045 0.000 1.051 48 I HN 0.143 nan 8.210 nan 0.000 0.409 49 S N 0.379 116.160 115.700 0.135 0.000 2.370 49 S HA -0.294 4.167 4.470 -0.015 0.000 0.226 49 S C 2.060 176.813 174.600 0.255 0.000 1.033 49 S CA 2.087 60.400 58.200 0.187 0.000 1.011 49 S CB -0.332 62.967 63.200 0.165 0.000 0.852 49 S HN 0.547 nan 8.310 nan 0.000 0.457 50 E N -0.773 119.534 120.200 0.178 0.000 2.077 50 E HA -0.188 4.153 4.350 -0.015 0.000 0.193 50 E C 1.921 178.615 176.600 0.158 0.000 0.989 50 E CA 1.299 57.783 56.400 0.140 0.000 0.800 50 E CB -0.463 29.269 29.700 0.054 0.000 0.746 50 E HN 0.654 nan 8.360 nan 0.000 0.452 51 F N 1.386 121.377 119.950 0.069 0.000 2.069 51 F HA -0.167 4.368 4.527 0.013 0.000 0.298 51 F C 2.116 177.934 175.800 0.031 0.000 1.113 51 F CA 1.772 59.816 58.000 0.075 0.000 1.214 51 F CB -0.151 38.912 39.000 0.105 0.000 0.978 51 F HN 0.007 nan 8.300 nan 0.000 0.474 52 I N -0.428 120.268 120.570 0.210 0.000 2.208 52 I HA -0.365 3.796 4.170 -0.015 0.000 0.245 52 I C 2.275 178.275 176.117 -0.195 0.000 1.097 52 I CA 1.417 62.711 61.300 -0.010 0.000 1.363 52 I CB -0.706 37.235 38.000 -0.099 0.000 1.051 52 I HN 0.247 nan 8.210 nan 0.000 0.413 53 H N -0.029 119.030 119.070 -0.018 0.000 2.495 53 H HA -0.039 4.506 4.556 -0.018 0.000 0.287 53 H C 2.498 177.777 175.328 -0.083 0.000 1.033 53 H CA 1.504 57.526 56.048 -0.045 0.000 1.307 53 H CB 0.010 29.756 29.762 -0.027 0.000 1.401 53 H HN 0.404 nan 8.280 nan 0.000 0.555 54 S N 0.541 116.206 115.700 -0.058 0.000 2.481 54 S HA -0.007 4.454 4.470 -0.015 0.000 0.231 54 S C 1.105 175.602 174.600 -0.171 0.000 0.996 54 S CA -0.083 58.039 58.200 -0.130 0.000 0.942 54 S CB -0.505 62.573 63.200 -0.203 0.000 0.768 54 S HN 0.127 nan 8.310 nan 0.000 0.520 55 L N 2.880 123.982 121.223 -0.202 0.000 2.461 55 L HA 0.306 4.637 4.340 -0.015 0.000 0.272 55 L C -1.829 174.987 176.870 -0.090 0.000 1.197 55 L CA -1.986 52.755 54.840 -0.164 0.000 0.836 55 L CB -0.161 41.813 42.059 -0.142 0.000 1.105 55 L HN 0.138 nan 8.230 nan 0.000 0.477 56 P HA 0.016 nan 4.420 nan 0.000 0.271 56 P C -0.247 177.033 177.300 -0.034 0.000 1.233 56 P CA -0.326 62.752 63.100 -0.037 0.000 0.789 56 P CB 0.701 32.387 31.700 -0.024 0.000 0.951 57 D N 0.200 120.588 120.400 -0.020 0.000 2.158 57 D HA -0.164 4.467 4.640 -0.015 0.000 0.197 57 D C 2.011 178.300 176.300 -0.019 0.000 0.995 57 D CA 2.093 56.081 54.000 -0.020 0.000 0.846 57 D CB -0.575 40.227 40.800 0.005 0.000 0.941 57 D HN 0.459 nan 8.370 nan 0.000 0.456 58 S N -0.469 115.231 115.700 0.000 0.000 2.383 58 S HA -0.110 4.351 4.470 -0.015 0.000 0.229 58 S C 2.253 176.853 174.600 -0.001 0.000 1.030 58 S CA 1.344 59.551 58.200 0.013 0.000 1.002 58 S CB -0.928 62.286 63.200 0.022 0.000 0.829 58 S HN 0.277 nan 8.310 nan 0.000 0.467 59 G N 1.860 110.651 108.800 -0.015 0.000 2.418 59 G HA2 -0.130 3.821 3.960 -0.015 0.000 0.217 59 G HA3 -0.130 3.821 3.960 -0.015 0.000 0.217 59 G C 1.534 176.413 174.900 -0.035 0.000 1.158 59 G CA 0.788 45.879 45.100 -0.014 0.000 0.771 59 G HN 0.580 nan 8.290 nan 0.000 0.545 60 K N 0.448 120.804 120.400 -0.074 0.000 2.025 60 K HA -0.040 4.271 4.320 -0.015 0.000 0.207 60 K C 2.461 178.953 176.600 -0.181 0.000 1.049 60 K CA 1.366 57.575 56.287 -0.131 0.000 0.933 60 K CB -0.157 32.247 32.500 -0.160 0.000 0.714 60 K HN 0.375 nan 8.250 nan 0.000 0.438 61 E N 0.079 120.177 120.200 -0.169 0.000 2.118 61 E HA -0.163 4.178 4.350 -0.015 0.000 0.195 61 E C 2.195 178.765 176.600 -0.050 0.000 0.992 61 E CA 1.076 57.365 56.400 -0.184 0.000 0.804 61 E CB -0.231 29.480 29.700 0.019 0.000 0.741 61 E HN 0.469 nan 8.360 nan 0.000 0.458 62 G N 1.513 110.310 108.800 -0.005 0.000 2.446 62 G HA2 -0.258 3.692 3.960 -0.015 0.000 0.217 62 G HA3 -0.258 3.692 3.960 -0.015 0.000 0.217 62 G C 1.614 176.541 174.900 0.044 0.000 1.168 62 G CA 0.716 45.836 45.100 0.034 0.000 0.771 62 G HN 0.123 nan 8.290 nan 0.000 0.551 63 I N 0.477 121.062 120.570 0.024 0.000 2.163 63 I HA -0.190 3.971 4.170 -0.015 0.000 0.243 63 I C 2.755 178.966 176.117 0.157 0.000 1.085 63 I CA 0.798 62.141 61.300 0.073 0.000 1.347 63 I CB -0.210 37.817 38.000 0.044 0.000 1.044 63 I HN 0.145 nan 8.210 nan 0.000 0.408 64 L N 0.039 121.265 121.223 0.006 0.000 2.042 64 L HA -0.225 4.106 4.340 -0.015 0.000 0.210 64 L C 2.609 179.581 176.870 0.169 0.000 1.076 64 L CA 1.510 56.330 54.840 -0.034 0.000 0.749 64 L CB -0.622 41.279 42.059 -0.262 0.000 0.893 64 L HN 0.188 nan 8.230 nan 0.000 0.432 65 R N -1.094 119.498 120.500 0.154 0.000 2.285 65 R HA -0.078 4.253 4.340 -0.015 0.000 0.213 65 R C 2.060 178.442 176.300 0.137 0.000 1.068 65 R CA 0.803 57.002 56.100 0.166 0.000 1.004 65 R CB -0.417 29.970 30.300 0.144 0.000 0.873 65 R HN 0.402 nan 8.270 nan 0.000 0.467 66 C N -0.257 119.126 119.300 0.138 0.000 2.562 66 C HA 0.076 4.527 4.460 -0.015 0.000 0.266 66 C C 0.525 175.508 174.990 -0.011 0.000 1.382 66 C CA -0.229 58.818 59.018 0.048 0.000 1.742 66 C CB -1.330 26.405 27.740 -0.009 0.000 1.812 66 C HN 0.352 nan 8.230 nan 0.000 0.559 67 H N 1.165 120.243 119.070 0.015 0.000 2.481 67 H HA 0.359 4.904 4.556 -0.017 0.000 0.339 67 H C -2.058 173.282 175.328 0.019 0.000 1.131 67 H CA -1.156 54.895 56.048 0.005 0.000 1.301 67 H CB 0.348 30.101 29.762 -0.016 0.000 1.476 67 H HN 0.151 nan 8.280 nan 0.000 0.529 68 P HA 0.090 nan 4.420 nan 0.000 0.281 68 P C -0.556 176.797 177.300 0.088 0.000 1.249 68 P CA -0.619 62.529 63.100 0.079 0.000 0.810 68 P CB 1.135 32.862 31.700 0.046 0.000 1.008 69 D N 0.801 121.244 120.400 0.073 0.000 2.443 69 D HA 0.104 4.735 4.640 -0.015 0.000 0.239 69 D C 0.350 176.688 176.300 0.064 0.000 1.136 69 D CA 0.207 54.246 54.000 0.065 0.000 0.879 69 D CB 0.158 40.980 40.800 0.037 0.000 1.195 69 D HN 0.249 nan 8.370 nan 0.000 0.443 70 L N 1.798 123.066 121.223 0.075 0.000 2.462 70 L HA 0.154 4.485 4.340 -0.015 0.000 0.272 70 L C 1.301 178.202 176.870 0.051 0.000 1.166 70 L CA 0.016 54.897 54.840 0.068 0.000 0.880 70 L CB 0.217 42.334 42.059 0.096 0.000 1.142 70 L HN 0.666 nan 8.230 nan 0.000 0.473 71 A N 2.426 125.276 122.820 0.050 0.000 2.979 71 A HA -0.169 4.142 4.320 -0.015 0.000 0.260 71 A C 0.898 178.524 177.584 0.071 0.000 1.282 71 A CA 0.919 52.988 52.037 0.053 0.000 0.971 71 A CB -2.306 16.724 19.000 0.050 0.000 1.124 71 A HN 0.903 nan 8.150 nan 0.000 0.826 72 G N -1.607 107.235 108.800 0.070 0.000 2.574 72 G HA2 0.444 4.395 3.960 -0.015 0.000 0.248 72 G HA3 0.444 4.395 3.960 -0.015 0.000 0.248 72 G C 0.733 175.686 174.900 0.087 0.000 1.422 72 G CA 0.360 45.516 45.100 0.092 0.000 1.051 72 G HN 0.662 nan 8.290 nan 0.000 0.560 73 R N -0.539 120.017 120.500 0.094 0.000 2.103 73 R HA -0.133 4.198 4.340 -0.015 0.000 0.242 73 R C 1.796 178.128 176.300 0.054 0.000 1.142 73 R CA 2.306 58.453 56.100 0.079 0.000 0.960 73 R CB -0.409 29.940 30.300 0.081 0.000 0.858 73 R HN 0.474 nan 8.270 nan 0.000 0.439 74 D N 0.544 120.972 120.400 0.047 0.000 2.117 74 D HA -0.156 4.475 4.640 -0.015 0.000 0.198 74 D C 1.876 178.194 176.300 0.030 0.000 0.982 74 D CA 0.871 54.892 54.000 0.034 0.000 0.828 74 D CB -0.275 40.542 40.800 0.028 0.000 0.967 74 D HN 0.217 nan 8.370 nan 0.000 0.464 75 L N 0.865 122.109 121.223 0.035 0.000 1.989 75 L HA -0.214 4.117 4.340 -0.015 0.000 0.211 75 L C 2.065 178.953 176.870 0.030 0.000 1.071 75 L CA 1.606 56.465 54.840 0.031 0.000 0.749 75 L CB -0.340 41.741 42.059 0.036 0.000 0.890 75 L HN -0.120 nan 8.230 nan 0.000 0.431 76 Q N -0.199 119.624 119.800 0.037 0.000 2.181 76 Q HA -0.121 4.210 4.340 -0.015 0.000 0.205 76 Q C 2.012 178.027 176.000 0.025 0.000 0.980 76 Q CA 1.688 57.511 55.803 0.033 0.000 0.862 76 Q CB -0.496 28.267 28.738 0.041 0.000 0.905 76 Q HN 0.740 nan 8.270 nan 0.000 0.429 77 S N -1.396 114.319 115.700 0.026 0.000 2.572 77 S HA 0.381 4.842 4.470 -0.015 0.000 0.228 77 S C 1.095 175.703 174.600 0.015 0.000 0.963 77 S CA 0.157 58.369 58.200 0.019 0.000 0.939 77 S CB 0.598 63.810 63.200 0.021 0.000 0.804 77 S HN 0.424 nan 8.310 nan 0.000 0.480 78 G N 2.500 111.308 108.800 0.014 0.000 2.273 78 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.280 78 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.280 78 G C 0.405 175.308 174.900 0.006 0.000 1.047 78 G CA 0.593 45.698 45.100 0.009 0.000 0.869 78 G HN 0.932 nan 8.290 nan 0.000 0.502 79 T N -2.065 112.494 114.554 0.009 0.000 3.266 79 T HA 0.614 4.955 4.350 -0.015 0.000 0.278 79 T C 0.838 175.539 174.700 0.002 0.000 1.010 79 T CA -0.471 61.632 62.100 0.005 0.000 0.909 79 T CB 0.409 69.282 68.868 0.008 0.000 1.122 79 T HN 0.401 nan 8.240 nan 0.000 0.536 80 L N 2.926 124.151 121.223 0.002 0.000 2.436 80 L HA 0.390 4.721 4.340 -0.015 0.000 0.265 80 L C 1.323 178.186 176.870 -0.012 0.000 1.168 80 L CA -0.833 54.005 54.840 -0.003 0.000 0.815 80 L CB 0.678 42.739 42.059 0.002 0.000 1.109 80 L HN 0.379 nan 8.230 nan 0.000 0.462 81 T N -1.188 113.352 114.554 -0.022 0.000 2.855 81 T HA 0.077 4.418 4.350 -0.015 0.000 0.314 81 T C -1.865 172.819 174.700 -0.026 0.000 1.077 81 T CA -1.261 60.821 62.100 -0.030 0.000 1.095 81 T CB 0.680 69.521 68.868 -0.045 0.000 0.987 81 T HN 0.391 nan 8.240 nan 0.000 0.546 82 P HA -0.065 nan 4.420 nan 0.000 0.216 82 P C 1.288 178.572 177.300 -0.026 0.000 1.150 82 P CA 1.065 64.149 63.100 -0.027 0.000 0.837 82 P CB 0.052 31.732 31.700 -0.034 0.000 0.786 83 E N -0.741 119.440 120.200 -0.032 0.000 2.051 83 E HA -0.112 4.229 4.350 -0.015 0.000 0.192 83 E C 2.216 178.807 176.600 -0.016 0.000 0.991 83 E CA 1.396 57.780 56.400 -0.027 0.000 0.799 83 E CB -1.000 28.680 29.700 -0.034 0.000 0.748 83 E HN 0.094 nan 8.360 nan 0.000 0.449 84 S N 0.390 116.080 115.700 -0.017 0.000 2.382 84 S HA -0.236 4.225 4.470 -0.015 0.000 0.228 84 S C 1.983 176.584 174.600 0.002 0.000 1.027 84 S CA 1.438 59.636 58.200 -0.004 0.000 0.991 84 S CB -0.227 62.969 63.200 -0.006 0.000 0.823 84 S HN 0.200 nan 8.310 nan 0.000 0.469 85 Q N 1.520 121.318 119.800 -0.003 0.000 2.050 85 Q HA -0.133 4.198 4.340 -0.015 0.000 0.202 85 Q C 1.798 177.798 176.000 0.001 0.000 0.980 85 Q CA 1.843 57.647 55.803 0.000 0.000 0.840 85 Q CB -0.321 28.415 28.738 -0.003 0.000 0.898 85 Q HN 0.598 nan 8.270 nan 0.000 0.424 86 E N -0.093 120.105 120.200 -0.004 0.000 2.077 86 E HA -0.201 4.140 4.350 -0.015 0.000 0.193 86 E C 2.036 178.637 176.600 0.001 0.000 0.989 86 E CA 1.304 57.702 56.400 -0.003 0.000 0.800 86 E CB -0.062 29.633 29.700 -0.008 0.000 0.746 86 E HN 0.524 nan 8.360 nan 0.000 0.452 87 E N 0.900 121.102 120.200 0.003 0.000 2.047 87 E HA -0.180 4.161 4.350 -0.015 0.000 0.191 87 E C 2.229 178.836 176.600 0.012 0.000 0.987 87 E CA 0.893 57.297 56.400 0.007 0.000 0.799 87 E CB 0.011 29.716 29.700 0.009 0.000 0.752 87 E HN 0.240 nan 8.360 nan 0.000 0.449 88 Q N 0.292 120.101 119.800 0.015 0.000 2.079 88 Q HA -0.141 4.190 4.340 -0.015 0.000 0.200 88 Q C 2.487 178.498 176.000 0.018 0.000 0.974 88 Q CA 1.675 57.491 55.803 0.020 0.000 0.840 88 Q CB -0.123 28.629 28.738 0.024 0.000 0.898 88 Q HN 0.274 nan 8.270 nan 0.000 0.430 89 S N 0.600 116.308 115.700 0.014 0.000 2.368 89 S HA -0.268 4.193 4.470 -0.015 0.000 0.225 89 S C 2.001 176.608 174.600 0.011 0.000 1.030 89 S CA 1.390 59.597 58.200 0.012 0.000 0.999 89 S CB -0.373 62.832 63.200 0.008 0.000 0.844 89 S HN 0.426 nan 8.310 nan 0.000 0.459 90 Q N 1.662 121.468 119.800 0.010 0.000 2.170 90 Q HA 0.050 4.381 4.340 -0.015 0.000 0.203 90 Q C 1.852 177.860 176.000 0.012 0.000 0.976 90 Q CA 1.318 57.127 55.803 0.009 0.000 0.858 90 Q CB -0.520 28.222 28.738 0.006 0.000 0.907 90 Q HN 0.707 nan 8.270 nan 0.000 0.433 91 A N -0.432 122.397 122.820 0.016 0.000 2.278 91 A HA 0.385 4.696 4.320 -0.015 0.000 0.212 91 A C 1.375 178.972 177.584 0.022 0.000 1.213 91 A CA 0.587 52.636 52.037 0.020 0.000 0.840 91 A CB -0.347 18.667 19.000 0.024 0.000 0.866 91 A HN 0.701 nan 8.150 nan 0.000 0.489 92 G N -1.590 107.222 108.800 0.020 0.000 2.157 92 G HA2 -0.256 3.695 3.960 -0.015 0.000 0.239 92 G HA3 -0.256 3.695 3.960 -0.015 0.000 0.239 92 G C 0.808 175.722 174.900 0.023 0.000 0.982 92 G CA 0.457 45.569 45.100 0.020 0.000 0.650 92 G HN 0.224 nan 8.290 nan 0.000 0.527 93 M N 1.133 120.748 119.600 0.025 0.000 2.394 93 M HA 0.039 4.510 4.480 -0.015 0.000 0.264 93 M C 2.503 178.818 176.300 0.026 0.000 1.073 93 M CA 2.109 57.426 55.300 0.028 0.000 1.111 93 M CB -1.147 31.471 32.600 0.031 0.000 1.401 93 M HN 0.656 nan 8.290 nan 0.000 0.448 94 T N -3.303 111.264 114.554 0.022 0.000 3.086 94 T HA 0.073 4.414 4.350 -0.015 0.000 0.250 94 T C 1.073 175.784 174.700 0.018 0.000 1.074 94 T CA 0.741 62.852 62.100 0.019 0.000 0.988 94 T CB -0.508 68.369 68.868 0.015 0.000 0.988 94 T HN 0.369 nan 8.240 nan 0.000 0.530 95 T N 0.118 114.684 114.554 0.019 0.000 3.380 95 T HA 0.506 4.847 4.350 -0.015 0.000 0.289 95 T C 0.102 174.814 174.700 0.020 0.000 1.012 95 T CA -0.674 61.436 62.100 0.017 0.000 0.944 95 T CB -0.505 68.371 68.868 0.014 0.000 1.172 95 T HN 0.292 nan 8.240 nan 0.000 0.502 96 L N 2.852 124.089 121.223 0.024 0.000 2.417 96 L HA 0.475 4.806 4.340 -0.015 0.000 0.268 96 L C 0.541 177.427 176.870 0.026 0.000 1.158 96 L CA -0.838 54.019 54.840 0.029 0.000 0.819 96 L CB 0.512 42.592 42.059 0.036 0.000 1.112 96 L HN 0.427 nan 8.230 nan 0.000 0.458 97 D N -0.077 120.339 120.400 0.027 0.000 2.411 97 D HA 0.089 4.720 4.640 -0.015 0.000 0.251 97 D C 1.054 177.369 176.300 0.025 0.000 1.201 97 D CA -0.261 53.752 54.000 0.022 0.000 0.996 97 D CB 0.723 41.533 40.800 0.018 0.000 1.101 97 D HN 0.511 nan 8.370 nan 0.000 0.504 98 S N -0.216 115.494 115.700 0.018 0.000 2.387 98 S HA -0.244 4.217 4.470 -0.015 0.000 0.230 98 S C 1.989 176.603 174.600 0.022 0.000 1.035 98 S CA 1.016 59.225 58.200 0.015 0.000 1.014 98 S CB -1.020 62.183 63.200 0.006 0.000 0.836 98 S HN 0.678 nan 8.310 nan 0.000 0.466 99 A N 1.602 124.436 122.820 0.022 0.000 1.968 99 A HA 0.022 4.333 4.320 -0.015 0.000 0.217 99 A C 2.153 179.775 177.584 0.064 0.000 1.169 99 A CA 1.164 53.217 52.037 0.028 0.000 0.638 99 A CB -0.528 18.477 19.000 0.008 0.000 0.812 99 A HN 0.610 nan 8.150 nan 0.000 0.446 100 E N -0.237 120.002 120.200 0.065 0.000 2.106 100 E HA -0.119 4.222 4.350 -0.015 0.000 0.192 100 E C 1.803 178.463 176.600 0.100 0.000 0.984 100 E CA 1.088 57.544 56.400 0.094 0.000 0.806 100 E CB -0.233 29.506 29.700 0.066 0.000 0.750 100 E HN 0.711 nan 8.360 nan 0.000 0.458 101 I N 0.447 121.063 120.570 0.076 0.000 2.202 101 I HA -0.248 3.913 4.170 -0.015 0.000 0.242 101 I C 2.349 178.533 176.117 0.111 0.000 1.091 101 I CA 0.728 62.075 61.300 0.079 0.000 1.368 101 I CB -0.278 37.755 38.000 0.055 0.000 1.058 101 I HN -0.018 nan 8.210 nan 0.000 0.410 102 V N 0.506 120.477 119.914 0.095 0.000 2.332 102 V HA -0.371 3.740 4.120 -0.015 0.000 0.248 102 V C 2.483 178.694 176.094 0.196 0.000 1.055 102 V CA 2.290 64.654 62.300 0.107 0.000 1.038 102 V CB -0.993 30.863 31.823 0.054 0.000 0.651 102 V HN 0.531 nan 8.190 nan 0.000 0.450 103 H N -1.175 117.928 119.070 0.055 0.000 2.353 103 H HA -0.160 4.387 4.556 -0.014 0.000 0.300 103 H C 2.411 177.767 175.328 0.047 0.000 1.090 103 H CA 1.562 57.637 56.048 0.044 0.000 1.327 103 H CB 0.160 29.934 29.762 0.019 0.000 1.383 103 H HN 0.219 nan 8.280 nan 0.000 0.508 104 M N -0.079 119.529 119.600 0.015 0.000 2.159 104 M HA -0.187 4.284 4.480 -0.015 0.000 0.263 104 M C 2.146 178.443 176.300 -0.005 0.000 1.063 104 M CA 1.143 56.399 55.300 -0.074 0.000 1.110 104 M CB -1.201 31.389 32.600 -0.018 0.000 1.374 104 M HN 0.381 nan 8.290 nan 0.000 0.411 105 Y N 0.840 121.131 120.300 -0.014 0.000 2.145 105 Y HA -0.261 4.280 4.550 -0.014 0.000 0.286 105 Y C 2.776 178.678 175.900 0.004 0.000 1.145 105 Y CA 2.123 60.226 58.100 0.005 0.000 1.148 105 Y CB -0.233 38.240 38.460 0.021 0.000 0.981 105 Y HN 0.147 nan 8.280 nan 0.000 0.507 106 R N 0.040 120.666 120.500 0.211 0.000 2.081 106 R HA -0.173 4.158 4.340 -0.015 0.000 0.235 106 R C 2.181 178.482 176.300 0.002 0.000 1.131 106 R CA 1.882 58.062 56.100 0.135 0.000 0.960 106 R CB -0.438 29.972 30.300 0.183 0.000 0.856 106 R HN 0.438 nan 8.270 nan 0.000 0.436 107 L N 0.593 121.772 121.223 -0.075 0.000 2.027 107 L HA -0.188 4.143 4.340 -0.015 0.000 0.206 107 L C 2.199 179.002 176.870 -0.112 0.000 1.074 107 L CA 1.089 55.845 54.840 -0.140 0.000 0.745 107 L CB -0.588 41.286 42.059 -0.308 0.000 0.898 107 L HN 0.274 nan 8.230 nan 0.000 0.433 108 N N -0.511 118.103 118.700 -0.144 0.000 2.084 108 N HA -0.191 4.540 4.740 -0.015 0.000 0.190 108 N C 2.091 177.560 175.510 -0.069 0.000 1.030 108 N CA 1.648 54.636 53.050 -0.102 0.000 0.849 108 N CB -0.248 38.155 38.487 -0.141 0.000 1.012 108 N HN 0.163 nan 8.380 nan 0.000 0.423 109 S N 0.965 116.558 115.700 -0.178 0.000 2.365 109 S HA -0.145 4.316 4.470 -0.015 0.000 0.225 109 S C 1.699 176.271 174.600 -0.046 0.000 1.039 109 S CA 1.300 59.412 58.200 -0.148 0.000 1.033 109 S CB -0.089 63.013 63.200 -0.163 0.000 0.887 109 S HN 0.338 nan 8.310 nan 0.000 0.447 110 E N -1.057 119.130 120.200 -0.022 0.000 2.072 110 E HA -0.145 4.196 4.350 -0.015 0.000 0.191 110 E C 1.860 178.452 176.600 -0.014 0.000 0.985 110 E CA 1.359 57.745 56.400 -0.023 0.000 0.801 110 E CB -0.285 29.407 29.700 -0.013 0.000 0.750 110 E HN 0.753 nan 8.360 nan 0.000 0.452 111 Y N 2.483 122.750 120.300 -0.055 0.000 2.114 111 Y HA -0.266 4.274 4.550 -0.016 0.000 0.284 111 Y C 2.386 178.298 175.900 0.020 0.000 1.143 111 Y CA 2.212 60.338 58.100 0.043 0.000 1.135 111 Y CB 0.014 38.542 38.460 0.113 0.000 0.980 111 Y HN -0.125 nan 8.280 nan 0.000 0.499 112 K N -0.225 120.306 120.400 0.218 0.000 2.147 112 K HA -0.238 4.073 4.320 -0.015 0.000 0.205 112 K C 1.866 178.424 176.600 -0.071 0.000 1.049 112 K CA 1.748 58.089 56.287 0.090 0.000 0.936 112 K CB -0.338 32.228 32.500 0.111 0.000 0.722 112 K HN 0.261 nan 8.250 nan 0.000 0.446 113 E N 1.877 122.023 120.200 -0.090 0.000 2.077 113 E HA -0.186 4.155 4.350 -0.015 0.000 0.193 113 E C 2.159 178.621 176.600 -0.230 0.000 0.989 113 E CA 1.410 57.734 56.400 -0.127 0.000 0.800 113 E CB -0.087 29.553 29.700 -0.100 0.000 0.746 113 E HN 0.438 nan 8.360 nan 0.000 0.452 114 R N -1.489 118.788 120.500 -0.372 0.000 2.062 114 R HA -0.057 4.274 4.340 -0.015 0.000 0.229 114 R C 1.638 177.507 176.300 -0.719 0.000 1.128 114 R CA 1.611 57.337 56.100 -0.623 0.000 0.960 114 R CB -0.253 29.466 30.300 -0.968 0.000 0.855 114 R HN 0.235 nan 8.270 nan 0.000 0.432 115 F N -0.981 118.633 119.950 -0.560 0.000 2.678 115 F HA 0.365 4.882 4.527 -0.016 0.000 0.291 115 F C 1.447 176.759 175.800 -0.813 0.000 1.123 115 F CA 0.641 58.146 58.000 -0.825 0.000 1.395 115 F CB 0.563 38.710 39.000 -1.422 0.000 1.121 115 F HN 0.325 nan 8.300 nan 0.000 0.592 116 G N 0.993 109.573 108.800 -0.367 0.000 2.160 116 G HA2 -0.274 3.677 3.960 -0.015 0.000 0.244 116 G HA3 -0.274 3.677 3.960 -0.015 0.000 0.244 116 G C -0.098 174.816 174.900 0.023 0.000 1.022 116 G CA 0.306 45.325 45.100 -0.135 0.000 0.741 116 G HN 0.465 nan 8.290 nan 0.000 0.508 117 F N -3.132 116.922 119.950 0.173 0.000 2.713 117 F HA 0.797 5.316 4.527 -0.013 0.000 0.311 117 F C -2.872 173.098 175.800 0.284 0.000 1.141 117 F CA -2.943 55.162 58.000 0.176 0.000 0.939 117 F CB 0.506 39.583 39.000 0.127 0.000 1.325 117 F HN -0.026 nan 8.300 nan 0.000 0.453 118 P HA 0.156 nan 4.420 nan 0.000 0.274 118 P C -0.935 176.550 177.300 0.308 0.000 1.237 118 P CA -0.122 63.179 63.100 0.335 0.000 0.793 118 P CB 0.520 32.337 31.700 0.196 0.000 0.977 119 F N 2.445 122.270 119.950 -0.207 0.000 2.502 119 F HA 0.233 4.752 4.527 -0.014 0.000 0.371 119 F C -0.628 174.999 175.800 -0.289 0.000 1.083 119 F CA 0.190 57.789 58.000 -0.669 0.000 1.174 119 F CB 0.068 38.541 39.000 -0.877 0.000 1.096 119 F HN -0.067 nan 8.300 nan 0.000 0.545 120 V N 8.812 128.224 119.914 -0.836 0.000 2.448 120 V HA 0.517 4.628 4.120 -0.015 0.000 0.295 120 V C -0.307 175.258 176.094 -0.883 0.000 1.025 120 V CA -0.850 61.038 62.300 -0.687 0.000 0.859 120 V CB 1.583 33.072 31.823 -0.557 0.000 0.988 120 V HN 0.785 nan 8.190 nan 0.000 0.431 121 I N 3.404 123.602 120.570 -0.620 0.000 2.994 121 I HA 0.463 4.624 4.170 -0.015 0.000 0.306 121 I C -0.516 175.484 176.117 -0.194 0.000 1.195 121 I CA -0.562 60.487 61.300 -0.418 0.000 1.001 121 I CB 2.015 39.809 38.000 -0.343 0.000 1.244 121 I HN 0.731 nan 8.210 nan 0.000 0.437 122 C N 6.483 125.709 119.300 -0.123 0.000 2.428 122 C HA 0.488 4.939 4.460 -0.015 0.000 0.362 122 C C 1.633 176.604 174.990 -0.031 0.000 1.114 122 C CA 0.139 59.120 59.018 -0.062 0.000 1.473 122 C CB -1.047 26.667 27.740 -0.044 0.000 2.003 122 C HN 0.868 nan 8.230 nan 0.000 0.526 123 A N 5.383 128.192 122.820 -0.019 0.000 1.933 123 A HA -0.137 4.174 4.320 -0.015 0.000 0.218 123 A C 2.429 180.016 177.584 0.005 0.000 1.175 123 A CA 1.206 53.244 52.037 0.002 0.000 0.628 123 A CB -0.396 18.611 19.000 0.011 0.000 0.814 123 A HN 0.883 nan 8.150 nan 0.000 0.444 124 R N -0.744 119.757 120.500 0.002 0.000 2.200 124 R HA -0.060 4.271 4.340 -0.015 0.000 0.234 124 R C 1.026 177.327 176.300 0.001 0.000 1.127 124 R CA 1.146 57.248 56.100 0.003 0.000 0.989 124 R CB -0.363 29.939 30.300 0.002 0.000 0.869 124 R HN 0.531 nan 8.270 nan 0.000 0.459 125 L N -0.042 121.180 121.223 -0.001 0.000 2.667 125 L HA 0.158 4.489 4.340 -0.015 0.000 0.232 125 L C -0.560 176.313 176.870 0.006 0.000 1.138 125 L CA -0.080 54.759 54.840 -0.001 0.000 0.921 125 L CB 0.053 42.108 42.059 -0.006 0.000 1.180 125 L HN 0.064 nan 8.230 nan 0.000 0.487 126 N N -0.179 118.527 118.700 0.011 0.000 2.284 126 N HA 0.291 5.022 4.740 -0.015 0.000 0.289 126 N C -0.960 174.564 175.510 0.023 0.000 1.179 126 N CA -0.767 52.295 53.050 0.020 0.000 0.774 126 N CB 1.321 39.827 38.487 0.031 0.000 1.548 126 N HN -0.010 nan 8.380 nan 0.000 0.473 127 N N -0.431 118.284 118.700 0.025 0.000 2.518 127 N HA 0.331 5.062 4.740 -0.015 0.000 0.284 127 N C 0.614 176.141 175.510 0.029 0.000 1.230 127 N CA -0.750 52.315 53.050 0.024 0.000 0.941 127 N CB 0.887 39.386 38.487 0.020 0.000 1.219 127 N HN 0.458 nan 8.380 nan 0.000 0.560 128 K N -0.353 120.063 120.400 0.027 0.000 2.030 128 K HA -0.314 3.997 4.320 -0.015 0.000 0.222 128 K C 1.768 178.385 176.600 0.027 0.000 1.056 128 K CA 2.755 59.059 56.287 0.027 0.000 0.957 128 K CB -0.793 31.724 32.500 0.027 0.000 0.727 128 K HN 0.647 nan 8.250 nan 0.000 0.452 129 A N 1.203 124.040 122.820 0.028 0.000 1.883 129 A HA -0.223 4.088 4.320 -0.015 0.000 0.217 129 A C 1.778 179.379 177.584 0.028 0.000 1.186 129 A CA 2.166 54.220 52.037 0.028 0.000 0.624 129 A CB -0.667 18.349 19.000 0.027 0.000 0.822 129 A HN 0.476 nan 8.150 nan 0.000 0.444 130 D N -0.209 120.209 120.400 0.031 0.000 2.219 130 D HA -0.081 4.550 4.640 -0.015 0.000 0.205 130 D C 1.887 178.219 176.300 0.052 0.000 0.970 130 D CA 0.995 55.018 54.000 0.038 0.000 0.851 130 D CB -0.231 40.590 40.800 0.036 0.000 0.943 130 D HN 0.538 nan 8.370 nan 0.000 0.488 131 I N 0.732 121.334 120.570 0.054 0.000 2.179 131 I HA -0.228 3.933 4.170 -0.015 0.000 0.242 131 I C 2.510 178.617 176.117 -0.017 0.000 1.088 131 I CA 0.640 61.987 61.300 0.078 0.000 1.357 131 I CB -0.159 37.890 38.000 0.083 0.000 1.051 131 I HN -0.135 nan 8.210 nan 0.000 0.409 132 V N 0.880 120.768 119.914 -0.043 0.000 2.332 132 V HA -0.319 3.792 4.120 -0.015 0.000 0.248 132 V C 2.631 178.684 176.094 -0.068 0.000 1.055 132 V CA 2.064 64.307 62.300 -0.096 0.000 1.038 132 V CB -0.827 30.979 31.823 -0.029 0.000 0.651 132 V HN 0.425 nan 8.190 nan 0.000 0.450 133 R N -0.372 120.123 120.500 -0.008 0.000 2.083 133 R HA -0.191 4.140 4.340 -0.015 0.000 0.237 133 R C 2.436 178.749 176.300 0.021 0.000 1.137 133 R CA 1.731 57.840 56.100 0.014 0.000 0.951 133 R CB -0.208 30.110 30.300 0.031 0.000 0.851 133 R HN 0.519 nan 8.270 nan 0.000 0.434 134 Q N 0.475 120.304 119.800 0.049 0.000 2.119 134 Q HA -0.168 4.163 4.340 -0.015 0.000 0.201 134 Q C 2.321 178.365 176.000 0.073 0.000 0.972 134 Q CA 1.108 56.984 55.803 0.122 0.000 0.847 134 Q CB -0.202 28.677 28.738 0.236 0.000 0.903 134 Q HN 0.426 nan 8.270 nan 0.000 0.433 135 L N 0.537 121.624 121.223 -0.227 0.000 2.013 135 L HA -0.236 4.095 4.340 -0.015 0.000 0.212 135 L C 2.413 179.195 176.870 -0.148 0.000 1.073 135 L CA 1.254 55.739 54.840 -0.592 0.000 0.753 135 L CB -0.211 41.338 42.059 -0.851 0.000 0.890 135 L HN 0.144 nan 8.230 nan 0.000 0.432 136 S N -0.971 114.683 115.700 -0.077 0.000 2.368 136 S HA -0.201 4.260 4.470 -0.015 0.000 0.224 136 S C 1.739 176.378 174.600 0.064 0.000 1.029 136 S CA 1.197 59.400 58.200 0.006 0.000 0.988 136 S CB -0.121 63.085 63.200 0.010 0.000 0.838 136 S HN 0.350 nan 8.310 nan 0.000 0.462 137 E N 1.574 121.818 120.200 0.075 0.000 2.031 137 E HA -0.038 4.303 4.350 -0.015 0.000 0.193 137 E C 2.164 178.854 176.600 0.149 0.000 0.994 137 E CA 1.257 57.715 56.400 0.097 0.000 0.800 137 E CB -0.091 29.662 29.700 0.089 0.000 0.752 137 E HN 0.329 nan 8.360 nan 0.000 0.447 138 R N -0.334 120.291 120.500 0.209 0.000 2.148 138 R HA -0.082 4.249 4.340 -0.015 0.000 0.227 138 R C 2.229 178.768 176.300 0.400 0.000 1.103 138 R CA 0.744 57.017 56.100 0.288 0.000 0.983 138 R CB -0.357 30.171 30.300 0.380 0.000 0.874 138 R HN 0.163 nan 8.270 nan 0.000 0.451 139 L N 1.729 123.183 121.223 0.386 0.000 2.189 139 L HA -0.204 4.127 4.340 -0.015 0.000 0.214 139 L C 1.292 178.283 176.870 0.202 0.000 1.097 139 L CA 1.834 56.875 54.840 0.336 0.000 0.764 139 L CB -0.127 42.040 42.059 0.180 0.000 0.900 139 L HN 0.031 nan 8.230 nan 0.000 0.436 140 K N -0.801 119.702 120.400 0.173 0.000 2.418 140 K HA 0.030 4.341 4.320 -0.015 0.000 0.195 140 K C 0.401 177.087 176.600 0.143 0.000 1.035 140 K CA -0.246 56.108 56.287 0.110 0.000 1.003 140 K CB -0.222 32.324 32.500 0.078 0.000 0.793 140 K HN 0.310 nan 8.250 nan 0.000 0.494 141 N N 2.295 121.139 118.700 0.240 0.000 2.453 141 N HA -0.008 4.723 4.740 -0.015 0.000 0.253 141 N C -0.004 175.668 175.510 0.270 0.000 1.252 141 N CA 0.074 53.258 53.050 0.224 0.000 0.917 141 N CB 0.599 39.199 38.487 0.189 0.000 1.117 141 N HN 0.115 nan 8.380 nan 0.000 0.442 142 R N 1.212 121.820 120.500 0.179 0.000 2.694 142 R HA 0.063 4.394 4.340 -0.015 0.000 0.268 142 R C 1.144 177.597 176.300 0.255 0.000 1.061 142 R CA -0.082 56.119 56.100 0.169 0.000 1.133 142 R CB 0.640 30.999 30.300 0.098 0.000 1.020 142 R HN 0.555 nan 8.270 nan 0.000 0.475 143 R N 0.442 121.100 120.500 0.263 0.000 2.083 143 R HA -0.155 4.176 4.340 -0.015 0.000 0.237 143 R C 2.126 178.539 176.300 0.189 0.000 1.137 143 R CA 2.381 58.667 56.100 0.311 0.000 0.951 143 R CB -0.622 29.821 30.300 0.238 0.000 0.851 143 R HN 0.862 nan 8.270 nan 0.000 0.434 144 T N -0.581 114.050 114.554 0.127 0.000 2.674 144 T HA -0.109 4.232 4.350 -0.015 0.000 0.265 144 T C 2.192 176.929 174.700 0.061 0.000 1.039 144 T CA 1.211 63.361 62.100 0.083 0.000 1.150 144 T CB -0.393 68.513 68.868 0.062 0.000 0.864 144 T HN 0.286 nan 8.240 nan 0.000 0.427 145 A N 1.688 124.545 122.820 0.063 0.000 1.933 145 A HA -0.070 4.241 4.320 -0.015 0.000 0.218 145 A C 2.320 179.915 177.584 0.020 0.000 1.175 145 A CA 2.006 54.069 52.037 0.043 0.000 0.628 145 A CB -0.861 18.171 19.000 0.054 0.000 0.814 145 A HN 0.572 nan 8.150 nan 0.000 0.444 146 E N -0.247 119.956 120.200 0.004 0.000 2.072 146 E HA -0.146 4.195 4.350 -0.015 0.000 0.191 146 E C 1.778 178.338 176.600 -0.067 0.000 0.985 146 E CA 1.159 57.493 56.400 -0.109 0.000 0.801 146 E CB -0.423 28.972 29.700 -0.510 0.000 0.750 146 E HN 0.402 nan 8.360 nan 0.000 0.452 147 L N 1.024 122.241 121.223 -0.010 0.000 2.012 147 L HA -0.163 4.168 4.340 -0.015 0.000 0.210 147 L C 2.234 179.035 176.870 -0.116 0.000 1.073 147 L CA 2.336 57.108 54.840 -0.113 0.000 0.748 147 L CB -0.798 41.218 42.059 -0.072 0.000 0.891 147 L HN 0.181 nan 8.230 nan 0.000 0.431 148 E N -1.007 119.167 120.200 -0.044 0.000 2.058 148 E HA -0.273 4.068 4.350 -0.015 0.000 0.194 148 E C 2.378 178.959 176.600 -0.032 0.000 0.997 148 E CA 1.798 58.187 56.400 -0.018 0.000 0.801 148 E CB -0.881 28.827 29.700 0.013 0.000 0.746 148 E HN 0.640 nan 8.360 nan 0.000 0.450 149 C N -0.045 119.233 119.300 -0.037 0.000 2.413 149 C HA -0.035 4.416 4.460 -0.015 0.000 0.276 149 C C 2.799 177.737 174.990 -0.088 0.000 1.236 149 C CA 1.594 60.587 59.018 -0.041 0.000 1.735 149 C CB -1.396 26.333 27.740 -0.019 0.000 2.031 149 C HN 0.584 nan 8.230 nan 0.000 0.474 150 A N 0.324 123.069 122.820 -0.124 0.000 1.930 150 A HA -0.013 4.298 4.320 -0.015 0.000 0.217 150 A C 2.100 179.551 177.584 -0.221 0.000 1.175 150 A CA 1.693 53.611 52.037 -0.199 0.000 0.627 150 A CB -0.576 18.294 19.000 -0.215 0.000 0.815 150 A HN 0.587 nan 8.150 nan 0.000 0.443 151 I N 0.139 120.593 120.570 -0.192 0.000 2.394 151 I HA -0.148 4.013 4.170 -0.015 0.000 0.251 151 I C 2.223 178.278 176.117 -0.103 0.000 1.136 151 I CA 1.168 62.365 61.300 -0.172 0.000 1.425 151 I CB -1.164 36.730 38.000 -0.177 0.000 1.079 151 I HN 0.338 nan 8.210 nan 0.000 0.425 152 E N 0.778 120.941 120.200 -0.061 0.000 2.110 152 E HA -0.200 4.141 4.350 -0.015 0.000 0.193 152 E C 2.017 178.585 176.600 -0.054 0.000 0.988 152 E CA 0.919 57.304 56.400 -0.024 0.000 0.804 152 E CB -0.098 29.595 29.700 -0.011 0.000 0.745 152 E HN 0.455 nan 8.360 nan 0.000 0.458 153 E N 0.430 120.568 120.200 -0.104 0.000 2.072 153 E HA -0.098 4.243 4.350 -0.015 0.000 0.191 153 E C 2.374 178.904 176.600 -0.116 0.000 0.985 153 E CA 0.504 56.827 56.400 -0.128 0.000 0.801 153 E CB -0.373 29.201 29.700 -0.210 0.000 0.750 153 E HN 0.093 nan 8.360 nan 0.000 0.452 154 V N 2.019 121.847 119.914 -0.144 0.000 2.332 154 V HA -0.280 3.831 4.120 -0.015 0.000 0.248 154 V C 2.271 178.354 176.094 -0.018 0.000 1.055 154 V CA 1.914 64.161 62.300 -0.089 0.000 1.038 154 V CB -0.437 31.320 31.823 -0.110 0.000 0.651 154 V HN 0.253 nan 8.190 nan 0.000 0.450 155 K N -0.062 120.326 120.400 -0.020 0.000 2.097 155 K HA -0.176 4.135 4.320 -0.015 0.000 0.206 155 K C 2.224 178.837 176.600 0.021 0.000 1.049 155 K CA 1.297 57.593 56.287 0.015 0.000 0.933 155 K CB -0.223 32.300 32.500 0.037 0.000 0.717 155 K HN 0.452 nan 8.250 nan 0.000 0.442 156 K N 0.892 121.293 120.400 0.002 0.000 2.057 156 K HA -0.072 4.239 4.320 -0.015 0.000 0.206 156 K C 2.143 178.751 176.600 0.014 0.000 1.050 156 K CA 1.162 57.452 56.287 0.005 0.000 0.935 156 K CB -0.173 32.318 32.500 -0.013 0.000 0.715 156 K HN 0.063 nan 8.250 nan 0.000 0.439 157 I N 0.902 121.476 120.570 0.007 0.000 2.163 157 I HA -0.408 3.753 4.170 -0.015 0.000 0.243 157 I C 2.789 178.929 176.117 0.037 0.000 1.085 157 I CA 1.019 62.332 61.300 0.021 0.000 1.347 157 I CB -0.417 37.604 38.000 0.034 0.000 1.044 157 I HN 0.361 nan 8.210 nan 0.000 0.408 158 C N 0.239 119.565 119.300 0.043 0.000 2.413 158 C HA -0.191 4.260 4.460 -0.015 0.000 0.276 158 C C 3.262 178.290 174.990 0.064 0.000 1.236 158 C CA 1.812 60.859 59.018 0.047 0.000 1.735 158 C CB -0.907 26.860 27.740 0.045 0.000 2.031 158 C HN 0.500 nan 8.230 nan 0.000 0.474 159 S N 0.556 116.304 115.700 0.080 0.000 2.359 159 S HA -0.156 4.305 4.470 -0.015 0.000 0.224 159 S C 1.652 176.374 174.600 0.202 0.000 1.035 159 S CA 1.951 60.240 58.200 0.148 0.000 1.018 159 S CB -0.424 62.846 63.200 0.117 0.000 0.876 159 S HN 0.674 nan 8.310 nan 0.000 0.448 160 L N 0.731 122.019 121.223 0.108 0.000 2.056 160 L HA -0.082 4.249 4.340 -0.015 0.000 0.207 160 L C 2.717 179.637 176.870 0.083 0.000 1.078 160 L CA 1.186 56.081 54.840 0.091 0.000 0.749 160 L CB -0.385 41.698 42.059 0.040 0.000 0.901 160 L HN 0.211 nan 8.230 nan 0.000 0.433 161 R N -0.120 120.410 120.500 0.050 0.000 2.081 161 R HA -0.157 4.174 4.340 -0.015 0.000 0.235 161 R C 2.312 178.612 176.300 -0.001 0.000 1.131 161 R CA 1.247 57.356 56.100 0.014 0.000 0.960 161 R CB -0.537 29.764 30.300 0.001 0.000 0.856 161 R HN 0.298 nan 8.270 nan 0.000 0.436 162 L N -0.073 121.161 121.223 0.019 0.000 2.013 162 L HA -0.235 4.096 4.340 -0.015 0.000 0.212 162 L C 2.272 179.074 176.870 -0.114 0.000 1.073 162 L CA 1.330 56.152 54.840 -0.030 0.000 0.753 162 L CB -0.485 41.538 42.059 -0.060 0.000 0.890 162 L HN 0.352 nan 8.230 nan 0.000 0.432 163 H N -1.668 117.408 119.070 0.010 0.000 2.555 163 H HA 0.051 4.598 4.556 -0.015 0.000 0.269 163 H C 2.200 177.520 175.328 -0.015 0.000 0.988 163 H CA 0.653 56.704 56.048 0.004 0.000 1.178 163 H CB 0.438 30.204 29.762 0.006 0.000 1.373 163 H HN 0.280 nan 8.280 nan 0.000 0.588 164 S N 0.072 115.799 115.700 0.045 0.000 2.486 164 S HA 0.098 4.559 4.470 -0.015 0.000 0.220 164 S C 1.199 175.766 174.600 -0.055 0.000 1.011 164 S CA -0.097 58.102 58.200 -0.000 0.000 0.921 164 S CB 0.522 63.716 63.200 -0.010 0.000 0.785 164 S HN 0.146 nan 8.310 nan 0.000 0.517 165 I N 0.000 120.507 120.570 -0.106 0.000 2.984 165 I HA 0.000 4.161 4.170 -0.015 0.000 0.288 165 I CA 0.000 61.190 61.300 -0.184 0.000 1.566 165 I CB 0.000 37.781 38.000 -0.365 0.000 1.214 165 I HN 0.000 nan 8.210 nan 0.000 0.494