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 2zh0_1_N DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA XXXXQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.729 174.700 0.049 0.000 1.109 2 T CA 0.000 62.214 62.100 0.190 0.000 1.349 2 T CB 0.000 68.896 68.868 0.047 0.000 0.612 3 L N 4.228 125.355 121.223 -0.161 0.000 2.615 3 L HA 0.128 4.468 4.340 0.000 0.000 0.271 3 L C 0.601 177.372 176.870 -0.167 0.000 1.183 3 L CA 0.238 54.857 54.840 -0.370 0.000 0.933 3 L CB 0.059 41.926 42.059 -0.319 0.000 1.199 3 L HN 0.597 nan 8.230 nan 0.000 0.487 4 H N 4.822 123.790 119.070 -0.170 0.000 2.467 4 H HA 0.176 4.732 4.556 -0.000 0.000 0.326 4 H C 0.531 175.827 175.328 -0.055 0.000 1.094 4 H CA -0.503 55.501 56.048 -0.074 0.000 1.253 4 H CB 1.532 31.274 29.762 -0.033 0.000 1.439 4 H HN 0.546 nan 8.280 nan 0.000 0.479 5 K N 3.056 123.605 120.400 0.248 0.000 2.160 5 K HA -0.179 4.141 4.320 0.000 0.000 0.206 5 K C 1.077 177.768 176.600 0.153 0.000 1.047 5 K CA 1.366 57.746 56.287 0.156 0.000 0.930 5 K CB 0.262 32.828 32.500 0.109 0.000 0.720 5 K HN 0.595 nan 8.250 nan 0.000 0.450 6 E N 0.079 120.397 120.200 0.196 0.000 2.481 6 E HA -0.071 4.279 4.350 0.000 0.000 0.195 6 E C 0.453 177.095 176.600 0.071 0.000 1.047 6 E CA 0.400 56.827 56.400 0.045 0.000 0.867 6 E CB 0.198 29.844 29.700 -0.090 0.000 0.858 6 E HN 0.286 nan 8.360 nan 0.000 0.513 7 R N -0.485 120.084 120.500 0.116 0.000 2.583 7 R HA 0.310 4.650 4.340 0.000 0.000 0.329 7 R C -0.713 175.708 176.300 0.202 0.000 1.166 7 R CA -0.466 55.788 56.100 0.255 0.000 1.264 7 R CB 0.110 30.581 30.300 0.284 0.000 1.324 7 R HN -0.185 nan 8.270 nan 0.000 0.684 8 R N 1.114 121.639 120.500 0.042 0.000 2.248 8 R HA 0.178 4.518 4.340 0.000 0.000 0.337 8 R C 1.121 177.323 176.300 -0.163 0.000 1.085 8 R CA -0.147 55.916 56.100 -0.061 0.000 0.934 8 R CB 0.891 31.148 30.300 -0.070 0.000 1.034 8 R HN 0.362 nan 8.270 nan 0.000 0.465 9 I N 2.625 123.080 120.570 -0.191 0.000 2.208 9 I HA -0.230 3.940 4.170 0.000 0.000 0.245 9 I C 1.888 177.853 176.117 -0.254 0.000 1.097 9 I CA 1.886 62.967 61.300 -0.365 0.000 1.363 9 I CB -0.022 37.907 38.000 -0.119 0.000 1.051 9 I HN 0.795 nan 8.210 nan 0.000 0.413 10 G N 0.116 108.835 108.800 -0.135 0.000 2.404 10 G HA2 -0.260 3.700 3.960 0.000 0.000 0.215 10 G HA3 -0.260 3.700 3.960 0.000 0.000 0.215 10 G C 1.782 176.640 174.900 -0.069 0.000 1.174 10 G CA 0.637 45.693 45.100 -0.073 0.000 0.780 10 G HN 0.339 nan 8.290 nan 0.000 0.537 11 R N -0.172 120.279 120.500 -0.081 0.000 2.081 11 R HA 0.090 4.430 4.340 0.000 0.000 0.235 11 R C 2.540 178.782 176.300 -0.097 0.000 1.131 11 R CA 0.944 57.005 56.100 -0.065 0.000 0.960 11 R CB -0.322 29.941 30.300 -0.061 0.000 0.856 11 R HN 0.378 nan 8.270 nan 0.000 0.436 12 L N 0.478 121.596 121.223 -0.175 0.000 2.093 12 L HA -0.147 4.193 4.340 0.000 0.000 0.208 12 L C 2.620 179.364 176.870 -0.210 0.000 1.085 12 L CA 1.572 56.274 54.840 -0.229 0.000 0.755 12 L CB -0.362 41.449 42.059 -0.414 0.000 0.904 12 L HN 0.336 nan 8.230 nan 0.000 0.435 13 S N -1.179 114.395 115.700 -0.210 0.000 2.402 13 S HA -0.104 4.366 4.470 0.000 0.000 0.229 13 S C 1.876 176.431 174.600 -0.074 0.000 1.021 13 S CA 0.972 59.084 58.200 -0.146 0.000 0.974 13 S CB -0.626 62.498 63.200 -0.126 0.000 0.800 13 S HN 0.161 nan 8.310 nan 0.000 0.484 14 V N 1.397 121.290 119.914 -0.036 0.000 2.379 14 V HA -0.014 4.106 4.120 0.000 0.000 0.245 14 V C 2.500 178.597 176.094 0.005 0.000 1.044 14 V CA 1.170 63.494 62.300 0.041 0.000 1.036 14 V CB -0.808 31.119 31.823 0.172 0.000 0.664 14 V HN 0.332 nan 8.190 nan 0.000 0.453 15 L N -0.471 120.733 121.223 -0.031 0.000 2.042 15 L HA -0.174 4.166 4.340 0.000 0.000 0.210 15 L C 2.263 179.100 176.870 -0.055 0.000 1.076 15 L CA 1.833 56.644 54.840 -0.049 0.000 0.749 15 L CB -0.967 41.057 42.059 -0.058 0.000 0.893 15 L HN 0.330 nan 8.230 nan 0.000 0.432 16 L N -1.402 119.782 121.223 -0.064 0.000 2.083 16 L HA -0.176 4.164 4.340 0.000 0.000 0.209 16 L C 2.269 179.110 176.870 -0.049 0.000 1.083 16 L CA 1.501 56.305 54.840 -0.061 0.000 0.752 16 L CB -0.478 41.535 42.059 -0.077 0.000 0.899 16 L HN 0.262 nan 8.230 nan 0.000 0.433 17 L N -0.850 120.349 121.223 -0.040 0.000 2.109 17 L HA -0.079 4.261 4.340 0.000 0.000 0.207 17 L C 1.966 178.821 176.870 -0.025 0.000 1.086 17 L CA 1.672 56.501 54.840 -0.018 0.000 0.760 17 L CB -0.434 41.630 42.059 0.007 0.000 0.910 17 L HN 0.252 nan 8.230 nan 0.000 0.437 18 L N -0.430 120.750 121.223 -0.072 0.000 2.599 18 L HA 0.042 4.382 4.340 0.000 0.000 0.230 18 L C 0.281 177.088 176.870 -0.106 0.000 1.141 18 L CA -0.155 54.586 54.840 -0.165 0.000 0.877 18 L CB -0.630 41.309 42.059 -0.200 0.000 1.009 18 L HN 0.333 nan 8.230 nan 0.000 0.447 19 N N -0.694 117.971 118.700 -0.059 0.000 2.563 19 N HA 0.226 4.966 4.740 0.000 0.000 0.288 19 N C 0.369 175.865 175.510 -0.023 0.000 1.246 19 N CA -0.354 52.671 53.050 -0.041 0.000 0.946 19 N CB 0.955 39.419 38.487 -0.039 0.000 1.213 19 N HN -0.057 nan 8.380 nan 0.000 0.578 20 E N -1.266 118.923 120.200 -0.019 0.000 2.676 20 E HA 0.414 4.764 4.350 0.000 0.000 0.225 20 E C -0.412 176.181 176.600 -0.013 0.000 0.944 20 E CA -0.461 55.933 56.400 -0.011 0.000 1.156 20 E CB 0.044 29.741 29.700 -0.005 0.000 1.117 20 E HN 0.420 nan 8.360 nan 0.000 0.523 27 V N 2.048 121.965 119.914 0.005 0.000 2.358 27 V HA -0.224 3.896 4.120 0.000 0.000 0.246 27 V C 2.272 178.389 176.094 0.038 0.000 1.047 27 V CA 2.355 64.666 62.300 0.019 0.000 1.035 27 V CB -0.527 31.301 31.823 0.009 0.000 0.658 27 V HN 0.710 nan 8.190 nan 0.000 0.452 28 E N 0.490 120.707 120.200 0.029 0.000 2.058 28 E HA -0.256 4.094 4.350 0.000 0.000 0.194 28 E C 2.488 179.115 176.600 0.045 0.000 0.997 28 E CA 1.765 58.184 56.400 0.033 0.000 0.801 28 E CB -0.253 29.460 29.700 0.021 0.000 0.746 28 E HN 0.791 nan 8.360 nan 0.000 0.450 29 E N 1.190 121.416 120.200 0.043 0.000 2.077 29 E HA -0.144 4.206 4.350 0.000 0.000 0.193 29 E C 1.921 178.579 176.600 0.097 0.000 0.989 29 E CA 1.137 57.569 56.400 0.053 0.000 0.800 29 E CB -0.818 28.904 29.700 0.038 0.000 0.746 29 E HN 0.180 nan 8.360 nan 0.000 0.452 30 L N -0.146 121.145 121.223 0.114 0.000 2.072 30 L HA -0.085 4.255 4.340 0.000 0.000 0.205 30 L C 2.777 179.824 176.870 0.294 0.000 1.079 30 L CA 1.587 56.564 54.840 0.229 0.000 0.752 30 L CB -0.188 41.943 42.059 0.119 0.000 0.906 30 L HN 0.356 nan 8.230 nan 0.000 0.436 31 E N -0.066 120.236 120.200 0.171 0.000 2.204 31 E HA -0.227 4.123 4.350 0.000 0.000 0.195 31 E C 2.517 179.164 176.600 0.079 0.000 0.990 31 E CA 1.119 57.595 56.400 0.126 0.000 0.821 31 E CB -0.129 29.621 29.700 0.083 0.000 0.750 31 E HN 0.458 nan 8.360 nan 0.000 0.477 32 R N 1.449 121.993 120.500 0.073 0.000 2.152 32 R HA -0.130 4.210 4.340 0.000 0.000 0.232 32 R C 1.163 177.477 176.300 0.023 0.000 1.117 32 R CA 1.952 58.077 56.100 0.042 0.000 0.981 32 R CB -0.953 29.371 30.300 0.041 0.000 0.870 32 R HN 0.121 nan 8.270 nan 0.000 0.451 33 D N -1.756 118.668 120.400 0.041 0.000 2.018 33 D HA 0.298 4.938 4.640 0.000 0.000 0.296 33 D C 1.722 177.936 176.300 -0.145 0.000 1.100 33 D CA 1.264 55.233 54.000 -0.052 0.000 0.986 33 D CB -0.139 40.656 40.800 -0.008 0.000 1.127 33 D HN 0.252 nan 8.370 nan 0.000 0.421 34 G N -1.576 107.008 108.800 -0.359 0.000 3.062 34 G HA2 0.081 4.041 3.960 0.000 0.000 0.228 34 G HA3 0.081 4.041 3.960 0.000 0.000 0.228 34 G C -0.569 174.167 174.900 -0.274 0.000 1.094 34 G CA -0.449 44.444 45.100 -0.346 0.000 0.782 34 G HN 0.148 nan 8.290 nan 0.000 0.541 35 W N 1.512 122.829 121.300 0.029 0.000 2.238 35 W HA 0.574 5.234 4.660 -0.000 0.000 0.321 35 W C -0.128 176.411 176.519 0.033 0.000 1.293 35 W CA -0.840 56.526 57.345 0.036 0.000 1.204 35 W CB 0.914 30.391 29.460 0.029 0.000 1.167 35 W HN -0.273 nan 8.180 nan 0.000 0.553 36 K N 2.567 123.144 120.400 0.296 0.000 2.253 36 K HA 0.452 4.772 4.320 0.000 0.000 0.277 36 K C -0.754 175.952 176.600 0.176 0.000 1.053 36 K CA -0.638 55.758 56.287 0.182 0.000 0.892 36 K CB 0.834 33.418 32.500 0.140 0.000 1.102 36 K HN 0.217 nan 8.250 nan 0.000 0.469 37 V N 2.209 122.200 119.914 0.128 0.000 2.628 37 V HA 0.513 4.633 4.120 0.000 0.000 0.306 37 V C -0.698 175.430 176.094 0.058 0.000 1.045 37 V CA -0.966 61.386 62.300 0.087 0.000 0.905 37 V CB 1.965 33.829 31.823 0.068 0.000 0.997 37 V HN 0.854 nan 8.190 nan 0.000 0.436 38 C N 6.245 125.571 119.300 0.042 0.000 2.551 38 C HA 0.769 5.229 4.460 0.000 0.000 0.332 38 C C -0.946 174.008 174.990 -0.059 0.000 1.139 38 C CA -0.412 58.619 59.018 0.022 0.000 1.328 38 C CB 0.082 27.876 27.740 0.090 0.000 1.903 38 C HN 0.911 nan 8.230 nan 0.000 0.459 39 L N 5.352 126.484 121.223 -0.151 0.000 2.342 39 L HA 0.946 5.286 4.340 0.000 0.000 0.271 39 L C 0.598 177.144 176.870 -0.540 0.000 1.008 39 L CA 0.018 54.671 54.840 -0.312 0.000 0.818 39 L CB 2.132 44.075 42.059 -0.193 0.000 1.296 39 L HN 0.945 nan 8.230 nan 0.000 0.427 40 G N 1.228 109.450 108.800 -0.964 0.000 2.576 40 G HA2 0.470 4.430 3.960 0.000 0.000 0.290 40 G HA3 0.470 4.430 3.960 0.000 0.000 0.290 40 G C -2.043 172.427 174.900 -0.715 0.000 1.442 40 G CA -0.588 43.911 45.100 -1.001 0.000 0.792 40 G HN 0.355 nan 8.290 nan 0.000 0.491 41 K N -0.672 119.601 120.400 -0.213 0.000 2.371 41 K HA 0.737 5.057 4.320 0.000 0.000 0.251 41 K C -1.633 175.065 176.600 0.163 0.000 0.934 41 K CA -0.964 55.330 56.287 0.011 0.000 0.798 41 K CB 2.943 35.433 32.500 -0.018 0.000 1.204 41 K HN 0.526 nan 8.250 nan 0.000 0.427 42 V N 1.035 121.049 119.914 0.167 0.000 2.752 42 V HA 0.662 4.782 4.120 0.000 0.000 0.302 42 V C -1.301 174.811 176.094 0.029 0.000 1.133 42 V CA -0.276 62.087 62.300 0.105 0.000 0.919 42 V CB 1.811 33.699 31.823 0.108 0.000 1.026 42 V HN 0.846 nan 8.190 nan 0.000 0.429 43 G N 3.506 112.306 108.800 -0.000 0.000 2.574 43 G HA2 0.677 4.637 3.960 0.000 0.000 0.306 43 G HA3 0.677 4.637 3.960 0.000 0.000 0.306 43 G C -0.835 174.039 174.900 -0.043 0.000 1.334 43 G CA -0.017 45.068 45.100 -0.026 0.000 0.954 43 G HN 1.123 nan 8.290 nan 0.000 0.500 44 S N 1.435 117.099 115.700 -0.061 0.000 2.596 44 S HA 0.504 4.974 4.470 0.000 0.000 0.270 44 S C 0.555 175.109 174.600 -0.078 0.000 1.155 44 S CA -0.618 57.534 58.200 -0.079 0.000 0.827 44 S CB 1.380 64.508 63.200 -0.119 0.000 1.130 44 S HN 0.825 nan 8.310 nan 0.000 0.467 45 M N 0.672 120.228 119.600 -0.075 0.000 2.404 45 M HA 0.553 5.033 4.480 0.000 0.000 0.271 45 M C -0.921 175.338 176.300 -0.069 0.000 1.128 45 M CA -0.165 55.099 55.300 -0.061 0.000 0.982 45 M CB 0.082 32.658 32.600 -0.040 0.000 1.445 45 M HN 0.175 nan 8.290 nan 0.000 0.495 46 D N 1.549 121.875 120.400 -0.123 0.000 2.502 46 D HA 0.448 5.088 4.640 0.000 0.000 0.249 46 D C 0.512 176.683 176.300 -0.215 0.000 1.092 46 D CA -0.132 53.765 54.000 -0.172 0.000 0.839 46 D CB 2.254 42.838 40.800 -0.359 0.000 1.264 46 D HN 0.203 nan 8.370 nan 0.000 0.511 47 A N 2.448 125.202 122.820 -0.109 0.000 1.969 47 A HA -0.222 4.098 4.320 0.000 0.000 0.218 47 A C 1.660 179.188 177.584 -0.095 0.000 1.169 47 A CA 1.630 53.609 52.037 -0.097 0.000 0.635 47 A CB -0.862 18.106 19.000 -0.052 0.000 0.810 47 A HN 0.790 nan 8.150 nan 0.000 0.445 48 H N -1.070 117.974 119.070 -0.043 0.000 2.423 48 H HA 0.076 4.632 4.556 -0.000 0.000 0.297 48 H C 1.744 177.051 175.328 -0.034 0.000 1.075 48 H CA 1.615 57.647 56.048 -0.026 0.000 1.342 48 H CB -0.213 29.544 29.762 -0.008 0.000 1.395 48 H HN 0.408 nan 8.280 nan 0.000 0.530 49 K N 0.527 120.574 120.400 -0.588 0.000 2.097 49 K HA -0.037 4.283 4.320 0.000 0.000 0.205 49 K C 2.141 178.624 176.600 -0.195 0.000 1.050 49 K CA 1.121 57.201 56.287 -0.345 0.000 0.938 49 K CB 0.123 32.395 32.500 -0.381 0.000 0.718 49 K HN 0.174 nan 8.250 nan 0.000 0.442 50 V N 1.679 121.470 119.914 -0.204 0.000 2.358 50 V HA -0.233 3.887 4.120 0.000 0.000 0.246 50 V C 2.129 178.083 176.094 -0.234 0.000 1.047 50 V CA 1.592 63.771 62.300 -0.202 0.000 1.035 50 V CB -0.396 31.315 31.823 -0.187 0.000 0.658 50 V HN 0.250 nan 8.190 nan 0.000 0.452 51 I N 0.710 121.176 120.570 -0.173 0.000 2.226 51 I HA -0.223 3.947 4.170 0.000 0.000 0.245 51 I C 2.656 178.715 176.117 -0.095 0.000 1.100 51 I CA 1.529 62.743 61.300 -0.144 0.000 1.374 51 I CB -0.592 37.368 38.000 -0.067 0.000 1.057 51 I HN 0.271 nan 8.210 nan 0.000 0.413 52 A N 0.642 123.432 122.820 -0.050 0.000 1.972 52 A HA -0.109 4.211 4.320 0.000 0.000 0.219 52 A C 2.520 180.077 177.584 -0.045 0.000 1.169 52 A CA 1.738 53.766 52.037 -0.014 0.000 0.635 52 A CB -0.715 18.301 19.000 0.026 0.000 0.810 52 A HN 0.430 nan 8.150 nan 0.000 0.446 53 A N -0.033 122.726 122.820 -0.101 0.000 1.898 53 A HA -0.016 4.304 4.320 0.000 0.000 0.216 53 A C 2.067 179.555 177.584 -0.161 0.000 1.181 53 A CA 1.445 53.432 52.037 -0.084 0.000 0.620 53 A CB -0.545 18.406 19.000 -0.082 0.000 0.819 53 A HN 0.472 nan 8.150 nan 0.000 0.442 54 I N -0.646 119.655 120.570 -0.448 0.000 2.315 54 I HA -0.197 3.973 4.170 0.000 0.000 0.248 54 I C 2.530 178.569 176.117 -0.129 0.000 1.117 54 I CA 1.465 62.439 61.300 -0.543 0.000 1.404 54 I CB -0.210 37.395 38.000 -0.659 0.000 1.071 54 I HN 0.478 nan 8.210 nan 0.000 0.419 55 E N 0.713 120.863 120.200 -0.083 0.000 2.047 55 E HA -0.185 4.165 4.350 0.000 0.000 0.191 55 E C 2.105 178.724 176.600 0.032 0.000 0.987 55 E CA 1.794 58.192 56.400 -0.003 0.000 0.799 55 E CB 0.073 29.783 29.700 0.018 0.000 0.752 55 E HN 0.388 nan 8.360 nan 0.000 0.449 56 T N 0.797 115.372 114.554 0.035 0.000 2.746 56 T HA -0.127 4.223 4.350 0.000 0.000 0.267 56 T C 1.853 176.601 174.700 0.081 0.000 1.039 56 T CA 1.397 63.529 62.100 0.055 0.000 1.142 56 T CB -0.247 68.651 68.868 0.051 0.000 0.866 56 T HN 0.296 nan 8.240 nan 0.000 0.444 57 A N 1.215 124.112 122.820 0.128 0.000 1.930 57 A HA -0.026 4.294 4.320 0.000 0.000 0.217 57 A C 2.534 180.201 177.584 0.138 0.000 1.175 57 A CA 1.612 53.750 52.037 0.169 0.000 0.627 57 A CB -0.618 18.582 19.000 0.334 0.000 0.815 57 A HN 0.439 nan 8.150 nan 0.000 0.443 58 S N -0.562 115.219 115.700 0.134 0.000 2.481 58 S HA -0.026 4.444 4.470 0.000 0.000 0.231 58 S C 1.730 176.375 174.600 0.075 0.000 0.996 58 S CA 1.213 59.476 58.200 0.104 0.000 0.942 58 S CB -0.024 63.230 63.200 0.091 0.000 0.768 58 S HN 0.612 nan 8.310 nan 0.000 0.520 59 K N 0.980 121.420 120.400 0.067 0.000 2.308 59 K HA 0.118 4.438 4.320 0.000 0.000 0.197 59 K C 2.528 179.158 176.600 0.050 0.000 1.049 59 K CA 0.719 57.039 56.287 0.054 0.000 0.991 59 K CB -0.067 32.462 32.500 0.048 0.000 0.836 59 K HN 0.259 nan 8.250 nan 0.000 0.500 60 K N 1.152 121.585 120.400 0.055 0.000 2.217 60 K HA 0.035 4.355 4.320 0.000 0.000 0.202 60 K C 1.324 177.950 176.600 0.044 0.000 1.051 60 K CA 1.193 57.508 56.287 0.047 0.000 0.952 60 K CB -0.243 32.287 32.500 0.050 0.000 0.736 60 K HN 0.051 nan 8.250 nan 0.000 0.453 61 S N -1.410 114.321 115.700 0.051 0.000 2.690 61 S HA 0.522 4.992 4.470 0.000 0.000 0.285 61 S C 1.224 175.853 174.600 0.049 0.000 1.135 61 S CA -0.215 58.013 58.200 0.047 0.000 1.020 61 S CB 1.511 64.742 63.200 0.052 0.000 1.159 61 S HN 0.540 nan 8.310 nan 0.000 0.534 62 G N 0.193 109.022 108.800 0.049 0.000 3.820 62 G HA2 0.344 4.304 3.960 0.000 0.000 0.293 62 G HA3 0.344 4.304 3.960 0.000 0.000 0.293 62 G C 0.617 175.552 174.900 0.059 0.000 1.152 62 G CA -0.291 44.838 45.100 0.048 0.000 0.921 62 G HN 0.368 nan 8.290 nan 0.000 0.544 63 V N 0.758 120.713 119.914 0.068 0.000 2.283 63 V HA 0.102 4.222 4.120 0.000 0.000 0.243 63 V C 1.299 177.436 176.094 0.072 0.000 1.039 63 V CA 1.571 63.919 62.300 0.081 0.000 1.016 63 V CB -0.520 31.358 31.823 0.092 0.000 0.650 63 V HN 0.592 nan 8.190 nan 0.000 0.449 64 I N -2.862 117.744 120.570 0.060 0.000 2.957 64 I HA 0.528 4.698 4.170 0.000 0.000 0.310 64 I C -0.268 175.874 176.117 0.043 0.000 1.063 64 I CA -0.964 60.365 61.300 0.048 0.000 1.033 64 I CB 1.570 39.594 38.000 0.041 0.000 1.230 64 I HN -0.033 nan 8.210 nan 0.000 0.447 65 Q N 1.616 121.438 119.800 0.036 0.000 2.392 65 Q HA 0.207 4.547 4.340 0.000 0.000 0.262 65 Q C 0.537 176.560 176.000 0.039 0.000 1.003 65 Q CA -0.130 55.694 55.803 0.035 0.000 0.888 65 Q CB 1.244 30.001 28.738 0.032 0.000 1.260 65 Q HN 0.798 nan 8.270 nan 0.000 0.435 66 S N 0.749 116.471 115.700 0.038 0.000 2.458 66 S HA -0.007 4.463 4.470 0.000 0.000 0.223 66 S C 0.538 175.163 174.600 0.042 0.000 1.019 66 S CA 0.612 58.836 58.200 0.039 0.000 0.937 66 S CB 0.286 63.507 63.200 0.035 0.000 0.788 66 S HN 0.712 nan 8.310 nan 0.000 0.511 67 E N 0.906 121.129 120.200 0.038 0.000 2.231 67 E HA 0.572 4.922 4.350 0.000 0.000 0.277 67 E C 0.373 177.003 176.600 0.049 0.000 0.999 67 E CA -0.382 56.041 56.400 0.040 0.000 0.827 67 E CB 0.233 29.951 29.700 0.030 0.000 1.101 67 E HN 0.665 nan 8.360 nan 0.000 0.393 68 G N -0.388 108.449 108.800 0.062 0.000 2.712 68 G HA2 -0.109 3.851 3.960 0.000 0.000 0.683 68 G HA3 -0.109 3.851 3.960 0.000 0.000 0.683 68 G C 0.094 175.082 174.900 0.147 0.000 1.320 68 G CA 0.283 45.435 45.100 0.086 0.000 0.847 68 G HN 1.611 nan 8.290 nan 0.000 0.553 69 Y N 0.428 120.731 120.300 0.006 0.000 2.558 69 Y HA 0.254 4.804 4.550 -0.000 0.000 0.273 69 Y C 2.760 178.688 175.900 0.048 0.000 1.100 69 Y CA 1.526 59.634 58.100 0.014 0.000 1.276 69 Y CB -0.162 38.289 38.460 -0.015 0.000 1.196 69 Y HN 0.738 nan 8.280 nan 0.000 0.527 70 R N 0.954 121.419 120.500 -0.058 0.000 2.094 70 R HA -0.201 4.139 4.340 0.000 0.000 0.239 70 R C 1.665 177.909 176.300 -0.094 0.000 1.137 70 R CA 2.528 58.558 56.100 -0.117 0.000 0.943 70 R CB -0.298 29.984 30.300 -0.031 0.000 0.850 70 R HN 0.454 nan 8.270 nan 0.000 0.433 71 E N -0.205 119.967 120.200 -0.046 0.000 2.208 71 E HA -0.061 4.289 4.350 0.000 0.000 0.193 71 E C 1.997 178.578 176.600 -0.031 0.000 0.988 71 E CA 1.135 57.518 56.400 -0.029 0.000 0.828 71 E CB 0.149 29.850 29.700 0.001 0.000 0.763 71 E HN 0.365 nan 8.360 nan 0.000 0.478 72 S N 0.089 115.767 115.700 -0.036 0.000 2.428 72 S HA -0.133 4.337 4.470 0.000 0.000 0.230 72 S C 1.735 176.294 174.600 -0.069 0.000 1.014 72 S CA 0.554 58.743 58.200 -0.018 0.000 0.957 72 S CB -0.212 63.013 63.200 0.042 0.000 0.784 72 S HN 0.392 nan 8.310 nan 0.000 0.499 73 H N 1.318 120.181 119.070 -0.345 0.000 2.363 73 H HA 0.095 4.651 4.556 0.000 0.000 0.301 73 H C 2.248 177.529 175.328 -0.077 0.000 1.074 73 H CA 1.304 57.130 56.048 -0.371 0.000 1.354 73 H CB -0.150 29.182 29.762 -0.717 0.000 1.397 73 H HN 0.405 nan 8.280 nan 0.000 0.516 74 A N 1.136 123.896 122.820 -0.100 0.000 1.930 74 A HA -0.121 4.199 4.320 0.000 0.000 0.217 74 A C 2.451 179.981 177.584 -0.090 0.000 1.175 74 A CA 1.248 53.200 52.037 -0.141 0.000 0.627 74 A CB -0.683 18.219 19.000 -0.163 0.000 0.815 74 A HN 0.419 nan 8.150 nan 0.000 0.443 75 L N -1.847 119.344 121.223 -0.052 0.000 2.072 75 L HA -0.073 4.267 4.340 0.000 0.000 0.205 75 L C 2.275 179.119 176.870 -0.044 0.000 1.079 75 L CA 2.119 56.941 54.840 -0.030 0.000 0.752 75 L CB -0.805 41.252 42.059 -0.003 0.000 0.906 75 L HN 0.500 nan 8.230 nan 0.000 0.436 76 Y N -0.525 119.672 120.300 -0.172 0.000 2.128 76 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 76 Y C 2.720 178.467 175.900 -0.255 0.000 1.154 76 Y CA 2.294 60.258 58.100 -0.226 0.000 1.149 76 Y CB -0.326 37.960 38.460 -0.290 0.000 0.976 76 Y HN 0.342 nan 8.280 nan 0.000 0.505 77 H N -0.820 118.165 119.070 -0.142 0.000 2.389 77 H HA -0.010 4.546 4.556 0.000 0.000 0.299 77 H C 2.297 177.525 175.328 -0.167 0.000 1.081 77 H CA 1.161 57.096 56.048 -0.187 0.000 1.345 77 H CB -0.474 29.161 29.762 -0.213 0.000 1.393 77 H HN 0.502 nan 8.280 nan 0.000 0.520 78 A N 0.332 123.133 122.820 -0.032 0.000 1.969 78 A HA -0.119 4.201 4.320 0.000 0.000 0.218 78 A C 2.529 180.068 177.584 -0.075 0.000 1.169 78 A CA 1.794 53.816 52.037 -0.026 0.000 0.635 78 A CB -0.595 18.401 19.000 -0.008 0.000 0.810 78 A HN 0.350 nan 8.150 nan 0.000 0.445 79 T N -0.166 114.294 114.554 -0.157 0.000 2.812 79 T HA -0.069 4.281 4.350 0.000 0.000 0.264 79 T C 1.981 176.532 174.700 -0.249 0.000 1.042 79 T CA 1.325 63.295 62.100 -0.217 0.000 1.140 79 T CB -0.215 68.485 68.868 -0.281 0.000 0.870 79 T HN 0.270 nan 8.240 nan 0.000 0.445 80 M N 1.352 120.755 119.600 -0.328 0.000 2.117 80 M HA -0.061 4.419 4.480 0.000 0.000 0.262 80 M C 2.168 178.420 176.300 -0.079 0.000 1.065 80 M CA 1.568 56.697 55.300 -0.286 0.000 1.114 80 M CB -0.872 31.538 32.600 -0.317 0.000 1.361 80 M HN 0.384 nan 8.290 nan 0.000 0.408 81 E N -0.194 120.020 120.200 0.024 0.000 2.208 81 E HA -0.065 4.285 4.350 0.000 0.000 0.193 81 E C 1.999 178.657 176.600 0.096 0.000 0.988 81 E CA 0.952 57.441 56.400 0.148 0.000 0.828 81 E CB -0.016 29.742 29.700 0.098 0.000 0.763 81 E HN 0.475 nan 8.360 nan 0.000 0.478 82 A N 1.026 123.844 122.820 -0.003 0.000 1.929 82 A HA -0.076 4.244 4.320 0.000 0.000 0.216 82 A C 2.091 179.646 177.584 -0.049 0.000 1.176 82 A CA 0.693 52.707 52.037 -0.038 0.000 0.628 82 A CB -0.381 18.567 19.000 -0.087 0.000 0.816 82 A HN 0.133 nan 8.150 nan 0.000 0.444 83 L N -1.474 119.694 121.223 -0.092 0.000 2.376 83 L HA -0.136 4.204 4.340 0.000 0.000 0.219 83 L C 2.307 179.121 176.870 -0.094 0.000 1.133 83 L CA 0.886 55.653 54.840 -0.123 0.000 0.816 83 L CB -0.503 41.440 42.059 -0.192 0.000 0.933 83 L HN 0.511 nan 8.230 nan 0.000 0.449 84 H N -0.705 118.345 119.070 -0.033 0.000 2.321 84 H HA -0.126 4.430 4.556 0.000 0.000 0.300 84 H C 2.248 177.587 175.328 0.018 0.000 1.087 84 H CA 1.477 57.523 56.048 -0.004 0.000 1.319 84 H CB -0.092 29.673 29.762 0.005 0.000 1.379 84 H HN 0.325 nan 8.280 nan 0.000 0.501 85 G N -0.499 108.395 108.800 0.158 0.000 2.443 85 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 85 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 85 G C 1.618 176.588 174.900 0.117 0.000 1.131 85 G CA 1.030 46.214 45.100 0.140 0.000 0.775 85 G HN 0.255 nan 8.290 nan 0.000 0.547 86 V N 1.184 121.133 119.914 0.058 0.000 2.446 86 V HA -0.075 4.045 4.120 0.000 0.000 0.244 86 V C 3.131 179.241 176.094 0.027 0.000 1.039 86 V CA 2.284 64.603 62.300 0.031 0.000 1.045 86 V CB -0.246 31.561 31.823 -0.027 0.000 0.681 86 V HN 0.603 nan 8.190 nan 0.000 0.459 87 T N -2.836 111.725 114.554 0.012 0.000 3.010 87 T HA 0.057 4.407 4.350 0.000 0.000 0.252 87 T C 0.888 175.612 174.700 0.041 0.000 1.047 87 T CA 0.069 62.171 62.100 0.002 0.000 1.140 87 T CB -0.025 68.815 68.868 -0.046 0.000 0.885 87 T HN 0.267 nan 8.240 nan 0.000 0.464 88 R N 1.234 121.779 120.500 0.076 0.000 2.983 88 R HA 0.010 4.350 4.340 0.000 0.000 0.272 88 R C 1.044 177.396 176.300 0.086 0.000 0.926 88 R CA 0.717 56.875 56.100 0.096 0.000 0.667 88 R CB -1.841 28.511 30.300 0.087 0.000 1.540 88 R HN 1.012 nan 8.270 nan 0.000 0.467 89 G N -0.901 107.970 108.800 0.118 0.000 3.047 89 G HA2 -0.235 3.725 3.960 0.000 0.000 0.203 89 G HA3 -0.235 3.725 3.960 0.000 0.000 0.203 89 G C -0.684 174.257 174.900 0.068 0.000 1.444 89 G CA -0.089 45.070 45.100 0.097 0.000 1.020 89 G HN 0.282 nan 8.290 nan 0.000 0.563 90 E N 0.877 121.096 120.200 0.032 0.000 2.114 90 E HA 0.474 4.824 4.350 0.000 0.000 0.266 90 E C -0.141 176.442 176.600 -0.029 0.000 0.896 90 E CA -0.656 55.747 56.400 0.005 0.000 0.750 90 E CB 1.444 31.150 29.700 0.010 0.000 1.121 90 E HN 0.451 nan 8.360 nan 0.000 0.413 91 M N 4.728 124.289 119.600 -0.065 0.000 3.759 91 M HA 0.154 4.635 4.480 0.000 0.000 0.190 91 M C -1.153 175.110 176.300 -0.061 0.000 1.478 91 M CA 0.324 55.563 55.300 -0.102 0.000 1.691 91 M CB -0.471 32.028 32.600 -0.167 0.000 1.113 91 M HN 0.295 nan 8.290 nan 0.000 0.542 92 L N 0.456 121.655 121.223 -0.041 0.000 2.388 92 L HA 0.488 4.828 4.340 0.000 0.000 0.264 92 L C -0.226 176.627 176.870 -0.029 0.000 0.998 92 L CA -0.694 54.131 54.840 -0.025 0.000 0.817 92 L CB 2.233 44.285 42.059 -0.012 0.000 1.338 92 L HN 0.410 nan 8.230 nan 0.000 0.414 93 L N 0.701 121.907 121.223 -0.028 0.000 3.414 93 L HA 0.371 4.711 4.340 0.000 0.000 0.172 93 L C 2.090 178.944 176.870 -0.027 0.000 1.268 93 L CA 0.682 55.500 54.840 -0.036 0.000 0.871 93 L CB -0.664 41.364 42.059 -0.052 0.000 1.470 93 L HN 0.786 nan 8.230 nan 0.000 0.600 94 G N 0.280 109.067 108.800 -0.023 0.000 2.422 94 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 94 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 94 G C 1.669 176.565 174.900 -0.006 0.000 1.146 94 G CA 1.154 46.245 45.100 -0.015 0.000 0.769 94 G HN 0.459 nan 8.290 nan 0.000 0.547 95 S N -0.127 115.573 115.700 -0.001 0.000 2.481 95 S HA 0.178 4.648 4.470 0.000 0.000 0.231 95 S C 1.693 176.293 174.600 -0.001 0.000 0.996 95 S CA 0.360 58.561 58.200 0.003 0.000 0.942 95 S CB -0.067 63.137 63.200 0.007 0.000 0.768 95 S HN 0.240 nan 8.310 nan 0.000 0.520 96 L N 0.884 122.104 121.223 -0.005 0.000 2.910 96 L HA 0.441 4.781 4.340 0.000 0.000 0.252 96 L C 0.080 176.945 176.870 -0.008 0.000 1.195 96 L CA -0.357 54.480 54.840 -0.005 0.000 1.003 96 L CB 0.127 42.183 42.059 -0.004 0.000 1.328 96 L HN 0.236 nan 8.230 nan 0.000 0.540 97 L N 1.778 122.995 121.223 -0.010 0.000 3.601 97 L HA -0.243 4.097 4.340 0.000 0.000 0.469 97 L C 0.233 177.090 176.870 -0.021 0.000 1.294 97 L CA 1.026 55.858 54.840 -0.013 0.000 0.829 97 L CB -0.882 41.172 42.059 -0.009 0.000 1.628 97 L HN 0.621 nan 8.230 nan 0.000 0.868 98 R N -1.428 119.055 120.500 -0.029 0.000 2.740 98 R HA 0.847 5.187 4.340 0.000 0.000 0.273 98 R C -0.787 175.482 176.300 -0.051 0.000 0.998 98 R CA -0.370 55.703 56.100 -0.044 0.000 0.900 98 R CB 2.042 32.312 30.300 -0.050 0.000 1.223 98 R HN 0.095 nan 8.270 nan 0.000 0.466 99 T N 0.837 115.354 114.554 -0.063 0.000 2.907 99 T HA 0.552 4.902 4.350 0.000 0.000 0.292 99 T C -0.798 173.855 174.700 -0.079 0.000 1.043 99 T CA -0.593 61.468 62.100 -0.064 0.000 1.003 99 T CB 1.604 70.440 68.868 -0.054 0.000 1.084 99 T HN 0.570 nan 8.240 nan 0.000 0.483 100 V N 1.190 121.058 119.914 -0.078 0.000 2.667 100 V HA 0.978 5.098 4.120 0.000 0.000 0.308 100 V C 0.369 176.419 176.094 -0.073 0.000 1.048 100 V CA -0.764 61.486 62.300 -0.084 0.000 0.928 100 V CB 1.547 33.319 31.823 -0.084 0.000 1.004 100 V HN 1.071 nan 8.190 nan 0.000 0.444 101 G N 4.137 112.888 108.800 -0.081 0.000 3.302 101 G HA2 0.613 4.574 3.960 0.000 0.000 0.338 101 G HA3 0.613 4.574 3.960 0.000 0.000 0.338 101 G C -0.883 173.973 174.900 -0.072 0.000 1.405 101 G CA -0.455 44.606 45.100 -0.065 0.000 1.090 101 G HN 0.691 nan 8.290 nan 0.000 0.482 102 L N 1.283 122.486 121.223 -0.034 0.000 2.331 102 L HA 0.637 4.977 4.340 0.000 0.000 0.275 102 L C 0.563 177.473 176.870 0.067 0.000 1.022 102 L CA -1.040 53.795 54.840 -0.008 0.000 0.812 102 L CB 2.216 44.280 42.059 0.008 0.000 1.257 102 L HN 0.298 nan 8.230 nan 0.000 0.435 103 R N 2.072 122.617 120.500 0.075 0.000 2.668 103 R HA 0.675 5.015 4.340 0.000 0.000 0.279 103 R C -1.518 174.885 176.300 0.171 0.000 0.976 103 R CA -0.512 55.639 56.100 0.085 0.000 0.978 103 R CB 1.699 32.044 30.300 0.075 0.000 1.133 103 R HN 0.527 nan 8.270 nan 0.000 0.484 104 F N -0.145 119.799 119.950 -0.009 0.000 2.613 104 F HA 0.809 5.336 4.527 0.000 0.000 0.310 104 F C -1.704 174.080 175.800 -0.025 0.000 1.085 104 F CA -1.070 56.912 58.000 -0.030 0.000 0.945 104 F CB 1.713 40.685 39.000 -0.047 0.000 1.298 104 F HN 0.531 nan 8.300 nan 0.000 0.455 105 A N 1.967 124.863 122.820 0.128 0.000 2.393 105 A HA 0.809 5.130 4.320 0.000 0.000 0.306 105 A C -1.892 175.762 177.584 0.116 0.000 1.050 105 A CA -0.872 51.190 52.037 0.041 0.000 0.724 105 A CB 1.711 20.697 19.000 -0.025 0.000 1.248 105 A HN 0.906 nan 8.150 nan 0.000 0.424 106 V N 2.770 122.750 119.914 0.111 0.000 2.444 106 V HA 0.555 4.675 4.120 0.000 0.000 0.294 106 V C -0.837 175.301 176.094 0.074 0.000 1.022 106 V CA -0.375 61.989 62.300 0.107 0.000 0.850 106 V CB 1.230 33.144 31.823 0.151 0.000 0.992 106 V HN 0.788 nan 8.190 nan 0.000 0.426 107 L N 4.936 126.195 121.223 0.060 0.000 2.365 107 L HA 0.715 5.055 4.340 0.000 0.000 0.273 107 L C -0.261 176.729 176.870 0.200 0.000 1.000 107 L CA -0.207 54.678 54.840 0.075 0.000 0.819 107 L CB 1.797 43.783 42.059 -0.121 0.000 1.284 107 L HN 0.671 nan 8.230 nan 0.000 0.418 108 R N 2.724 123.424 120.500 0.334 0.000 2.628 108 R HA 0.841 5.181 4.340 0.000 0.000 0.288 108 R C -0.859 175.744 176.300 0.505 0.000 0.980 108 R CA -0.159 56.162 56.100 0.368 0.000 0.891 108 R CB 1.920 32.353 30.300 0.221 0.000 1.188 108 R HN 0.823 nan 8.270 nan 0.000 0.450 109 G N 1.851 110.923 108.800 0.453 0.000 2.324 109 G HA2 -0.027 3.933 3.960 0.000 0.000 0.293 109 G HA3 -0.027 3.933 3.960 0.000 0.000 0.293 109 G C -1.912 173.125 174.900 0.228 0.000 1.297 109 G CA -0.892 44.287 45.100 0.133 0.000 0.853 109 G HN 0.485 nan 8.290 nan 0.000 0.535 110 N N 1.015 119.711 118.700 -0.006 0.000 2.437 110 N HA 0.521 5.261 4.740 0.000 0.000 0.243 110 N C -1.525 174.058 175.510 0.121 0.000 1.041 110 N CA -2.168 50.986 53.050 0.172 0.000 0.940 110 N CB 1.869 40.429 38.487 0.121 0.000 1.133 110 N HN 0.106 nan 8.380 nan 0.000 0.506 111 P HA 0.104 nan 4.420 nan 0.000 0.245 111 P C -0.707 176.480 177.300 -0.189 0.000 1.206 111 P CA 0.540 63.669 63.100 0.050 0.000 0.781 111 P CB 0.064 31.662 31.700 -0.169 0.000 0.994 112 Y N -0.847 119.455 120.300 0.003 0.000 2.453 112 Y HA 0.471 5.022 4.550 0.001 0.000 0.326 112 Y C 2.298 178.231 175.900 0.055 0.000 1.186 112 Y CA -0.228 57.877 58.100 0.009 0.000 1.200 112 Y CB 0.295 38.741 38.460 -0.023 0.000 1.247 112 Y HN -0.248 nan 8.280 nan 0.000 0.482 113 E N 0.579 120.920 120.200 0.236 0.000 2.077 113 E HA -0.106 4.244 4.350 0.000 0.000 0.193 113 E C 1.110 177.792 176.600 0.135 0.000 0.989 113 E CA 1.303 57.814 56.400 0.184 0.000 0.800 113 E CB -0.414 29.397 29.700 0.185 0.000 0.746 113 E HN 0.379 nan 8.360 nan 0.000 0.452 114 S N -0.102 115.684 115.700 0.142 0.000 2.510 114 S HA 0.171 4.641 4.470 0.000 0.000 0.279 114 S C 0.737 175.396 174.600 0.098 0.000 1.284 114 S CA 0.066 58.323 58.200 0.095 0.000 1.059 114 S CB 0.941 64.182 63.200 0.068 0.000 0.901 114 S HN 0.511 nan 8.310 nan 0.000 0.491 115 E N 3.330 123.570 120.200 0.066 0.000 2.511 115 E HA 0.075 4.425 4.350 0.000 0.000 0.196 115 E C 1.525 178.159 176.600 0.057 0.000 1.066 115 E CA 0.531 56.965 56.400 0.058 0.000 0.871 115 E CB -0.050 29.669 29.700 0.032 0.000 0.863 115 E HN 0.780 nan 8.360 nan 0.000 0.520 116 A N 0.462 123.313 122.820 0.052 0.000 2.132 116 A HA -0.020 4.300 4.320 0.000 0.000 0.213 116 A C 1.644 179.257 177.584 0.048 0.000 1.154 116 A CA 0.236 52.295 52.037 0.037 0.000 0.753 116 A CB 0.093 19.105 19.000 0.019 0.000 0.826 116 A HN 0.098 nan 8.150 nan 0.000 0.469 117 E N -0.031 120.218 120.200 0.081 0.000 2.347 117 E HA 0.136 4.486 4.350 0.000 0.000 0.196 117 E C 1.368 178.119 176.600 0.253 0.000 1.008 117 E CA 0.704 57.183 56.400 0.131 0.000 0.852 117 E CB -0.492 29.238 29.700 0.051 0.000 0.783 117 E HN 0.683 nan 8.360 nan 0.000 0.505 118 G N 1.661 110.578 108.800 0.195 0.000 2.698 118 G HA2 -0.250 3.710 3.960 0.000 0.000 0.233 118 G HA3 -0.250 3.710 3.960 0.000 0.000 0.233 118 G C -0.745 174.320 174.900 0.275 0.000 1.352 118 G CA -0.141 45.055 45.100 0.159 0.000 0.879 118 G HN 0.174 nan 8.290 nan 0.000 0.567 119 D N -0.263 120.239 120.400 0.171 0.000 2.345 119 D HA 0.566 5.206 4.640 0.000 0.000 0.247 119 D C -0.060 176.377 176.300 0.229 0.000 1.108 119 D CA 0.544 54.678 54.000 0.224 0.000 0.894 119 D CB 0.497 41.372 40.800 0.125 0.000 1.203 119 D HN 0.471 nan 8.370 nan 0.000 0.430 120 W N 1.215 122.637 121.300 0.203 0.000 2.902 120 W HA 0.617 5.276 4.660 -0.001 0.000 0.346 120 W C -0.458 176.175 176.519 0.189 0.000 1.139 120 W CA -0.833 56.640 57.345 0.214 0.000 1.139 120 W CB 1.132 30.760 29.460 0.280 0.000 1.439 120 W HN 0.123 nan 8.180 nan 0.000 0.558 121 I N 1.816 122.602 120.570 0.360 0.000 2.608 121 I HA 0.771 4.941 4.170 0.000 0.000 0.295 121 I C -0.998 175.241 176.117 0.202 0.000 1.049 121 I CA -0.876 60.562 61.300 0.229 0.000 1.063 121 I CB 1.452 39.522 38.000 0.117 0.000 1.248 121 I HN 0.473 nan 8.210 nan 0.000 0.424 122 A N 6.825 129.724 122.820 0.132 0.000 2.353 122 A HA 0.681 5.001 4.320 0.000 0.000 0.299 122 A C -1.491 176.115 177.584 0.037 0.000 1.089 122 A CA -0.451 51.631 52.037 0.075 0.000 0.736 122 A CB 1.396 20.415 19.000 0.031 0.000 1.195 122 A HN 0.396 nan 8.150 nan 0.000 0.447 123 V N 2.790 122.714 119.914 0.017 0.000 2.311 123 V HA 0.402 4.522 4.120 0.000 0.000 0.275 123 V C 0.206 176.274 176.094 -0.044 0.000 1.022 123 V CA -0.208 62.089 62.300 -0.005 0.000 0.830 123 V CB 0.971 32.770 31.823 -0.040 0.000 1.012 123 V HN 0.837 nan 8.190 nan 0.000 0.452 124 S N 6.489 122.164 115.700 -0.041 0.000 2.451 124 S HA 0.769 5.239 4.470 0.000 0.000 0.301 124 S C -0.475 174.059 174.600 -0.110 0.000 1.116 124 S CA -0.525 57.594 58.200 -0.135 0.000 1.093 124 S CB 1.126 64.253 63.200 -0.122 0.000 1.017 124 S HN 0.526 nan 8.310 nan 0.000 0.482 125 L N 3.753 124.825 121.223 -0.252 0.000 2.381 125 L HA 0.592 4.932 4.340 0.000 0.000 0.274 125 L C -1.107 175.669 176.870 -0.158 0.000 0.988 125 L CA -0.817 53.944 54.840 -0.132 0.000 0.824 125 L CB 1.239 43.228 42.059 -0.118 0.000 1.263 125 L HN 0.710 nan 8.230 nan 0.000 0.410 126 Y N 2.244 122.485 120.300 -0.098 0.000 2.524 126 Y HA 0.859 5.409 4.550 -0.000 0.000 0.347 126 Y C 0.105 176.035 175.900 0.050 0.000 1.005 126 Y CA 0.120 58.234 58.100 0.024 0.000 1.025 126 Y CB 2.419 40.953 38.460 0.122 0.000 1.275 126 Y HN 0.670 nan 8.280 nan 0.000 0.460 127 G N 1.587 109.858 108.800 -0.881 0.000 2.591 127 G HA2 0.356 4.316 3.960 0.000 0.000 0.104 127 G HA3 0.356 4.316 3.960 0.000 0.000 0.104 127 G C -1.172 173.424 174.900 -0.507 0.000 1.097 127 G CA -0.196 44.499 45.100 -0.676 0.000 1.076 127 G HN 1.030 nan 8.290 nan 0.000 0.485 128 T N -1.433 112.964 114.554 -0.262 0.000 2.900 128 T HA 0.750 5.101 4.350 0.000 0.000 0.295 128 T C -0.938 173.667 174.700 -0.159 0.000 1.044 128 T CA -0.465 61.524 62.100 -0.184 0.000 0.995 128 T CB 2.299 71.083 68.868 -0.140 0.000 1.072 128 T HN 1.075 nan 8.240 nan 0.000 0.473 129 I N 1.326 121.777 120.570 -0.198 0.000 2.498 129 I HA 0.750 4.920 4.170 0.000 0.000 0.290 129 I C -0.001 175.939 176.117 -0.295 0.000 1.032 129 I CA -0.104 61.066 61.300 -0.216 0.000 1.073 129 I CB 1.353 39.241 38.000 -0.187 0.000 1.251 129 I HN 1.150 nan 8.210 nan 0.000 0.426 130 G N 4.344 113.029 108.800 -0.191 0.000 2.489 130 G HA2 0.595 4.555 3.960 0.000 0.000 0.305 130 G HA3 0.595 4.555 3.960 0.000 0.000 0.305 130 G C -1.408 173.437 174.900 -0.093 0.000 1.311 130 G CA -0.233 44.771 45.100 -0.159 0.000 0.813 130 G HN 0.849 nan 8.290 nan 0.000 0.480 131 A N 0.086 122.867 122.820 -0.065 0.000 2.492 131 A HA 0.558 4.878 4.320 0.000 0.000 0.236 131 A C -0.791 176.769 177.584 -0.040 0.000 1.078 131 A CA 0.050 52.062 52.037 -0.042 0.000 0.773 131 A CB -0.079 18.904 19.000 -0.027 0.000 1.023 131 A HN 0.353 nan 8.150 nan 0.000 0.504 132 P HA -0.121 nan 4.420 nan 0.000 0.217 132 P C -0.011 177.275 177.300 -0.025 0.000 1.148 132 P CA 0.983 64.067 63.100 -0.028 0.000 0.828 132 P CB -0.298 31.390 31.700 -0.020 0.000 0.783 133 I N -0.848 119.709 120.570 -0.022 0.000 2.696 133 I HA 0.004 4.174 4.170 0.000 0.000 0.284 133 I C 1.808 177.912 176.117 -0.023 0.000 1.129 133 I CA 0.287 61.576 61.300 -0.018 0.000 1.410 133 I CB 0.231 38.223 38.000 -0.013 0.000 1.399 133 I HN -0.229 nan 8.210 nan 0.000 0.579 134 K N 3.524 123.912 120.400 -0.020 0.000 2.031 134 K HA -0.063 4.257 4.320 0.000 0.000 0.205 134 K C 1.992 178.579 176.600 -0.022 0.000 1.049 134 K CA 1.420 57.694 56.287 -0.022 0.000 0.939 134 K CB -0.388 32.102 32.500 -0.018 0.000 0.717 134 K HN 0.970 nan 8.250 nan 0.000 0.438 135 G N 1.633 110.424 108.800 -0.014 0.000 2.443 135 G HA2 -0.123 3.837 3.960 0.000 0.000 0.219 135 G HA3 -0.123 3.837 3.960 0.000 0.000 0.219 135 G C 0.773 175.667 174.900 -0.009 0.000 1.131 135 G CA 0.241 45.336 45.100 -0.009 0.000 0.775 135 G HN 0.108 nan 8.290 nan 0.000 0.547 136 L N 1.997 123.212 121.223 -0.014 0.000 2.375 136 L HA 0.400 4.740 4.340 0.000 0.000 0.276 136 L C -0.024 176.826 176.870 -0.033 0.000 1.162 136 L CA -0.295 54.538 54.840 -0.012 0.000 0.991 136 L CB -0.170 41.883 42.059 -0.010 0.000 1.315 136 L HN 0.414 nan 8.230 nan 0.000 0.431 137 E N 1.292 121.474 120.200 -0.030 0.000 2.388 137 E HA 0.436 4.786 4.350 0.000 0.000 0.280 137 E C -1.502 175.085 176.600 -0.021 0.000 1.019 137 E CA -0.985 55.363 56.400 -0.087 0.000 0.806 137 E CB 1.574 31.215 29.700 -0.098 0.000 1.246 137 E HN 0.491 nan 8.360 nan 0.000 0.443 138 H N -0.749 118.314 119.070 -0.012 0.000 2.771 138 H HA 0.502 5.058 4.556 -0.000 0.000 0.367 138 H C -0.763 174.554 175.328 -0.018 0.000 1.172 138 H CA -1.042 55.003 56.048 -0.006 0.000 1.186 138 H CB 0.922 30.688 29.762 0.005 0.000 1.790 138 H HN 0.479 nan 8.280 nan 0.000 0.556 139 E N 0.274 120.580 120.200 0.177 0.000 2.437 139 E HA 0.235 4.585 4.350 0.000 0.000 0.263 139 E C -0.370 176.329 176.600 0.165 0.000 1.030 139 E CA 0.343 56.796 56.400 0.087 0.000 0.934 139 E CB 0.644 30.440 29.700 0.159 0.000 0.943 139 E HN 0.589 nan 8.360 nan 0.000 0.444 140 T N 1.951 116.539 114.554 0.056 0.000 2.903 140 T HA 0.604 4.954 4.350 0.000 0.000 0.299 140 T C -1.974 172.869 174.700 0.238 0.000 1.093 140 T CA -0.636 61.546 62.100 0.137 0.000 1.002 140 T CB 0.629 69.521 68.868 0.040 0.000 1.127 140 T HN 0.379 nan 8.240 nan 0.000 0.488 141 F N 1.549 121.554 119.950 0.091 0.000 2.622 141 F HA 0.645 5.172 4.527 -0.000 0.000 0.318 141 F C -0.540 175.313 175.800 0.087 0.000 1.135 141 F CA -0.080 57.999 58.000 0.131 0.000 1.015 141 F CB 1.865 40.967 39.000 0.170 0.000 1.275 141 F HN 0.841 nan 8.300 nan 0.000 0.457 142 G N 3.951 112.541 108.800 -0.349 0.000 2.753 142 G HA2 0.582 4.542 3.960 0.000 0.000 0.295 142 G HA3 0.582 4.542 3.960 0.000 0.000 0.295 142 G C -2.542 172.190 174.900 -0.280 0.000 1.437 142 G CA -0.724 44.276 45.100 -0.167 0.000 1.094 142 G HN 0.608 nan 8.290 nan 0.000 0.540 143 V N 1.078 120.927 119.914 -0.109 0.000 2.483 143 V HA 0.845 4.965 4.120 0.000 0.000 0.297 143 V C 0.491 176.589 176.094 0.006 0.000 1.027 143 V CA -0.369 61.889 62.300 -0.071 0.000 0.855 143 V CB 1.808 33.626 31.823 -0.008 0.000 0.995 143 V HN 1.092 nan 8.190 nan 0.000 0.424 144 G N 4.685 113.486 108.800 0.002 0.000 2.544 144 G HA2 0.785 4.745 3.960 0.000 0.000 0.313 144 G HA3 0.785 4.745 3.960 0.000 0.000 0.313 144 G C -1.161 173.778 174.900 0.065 0.000 1.316 144 G CA -0.461 44.660 45.100 0.036 0.000 0.944 144 G HN 0.591 nan 8.290 nan 0.000 0.489 145 I N 2.197 122.836 120.570 0.115 0.000 2.436 145 I HA 0.399 4.569 4.170 0.000 0.000 0.289 145 I C -0.705 175.580 176.117 0.280 0.000 1.010 145 I CA -0.836 60.585 61.300 0.201 0.000 1.098 145 I CB 2.385 40.507 38.000 0.203 0.000 1.266 145 I HN 0.356 nan 8.210 nan 0.000 0.434 146 N N 3.952 122.823 118.700 0.285 0.000 2.329 146 N HA 0.289 5.029 4.740 0.000 0.000 0.282 146 N C -0.986 174.448 175.510 -0.125 0.000 1.198 146 N CA -0.685 52.423 53.050 0.097 0.000 0.790 146 N CB 1.574 40.006 38.487 -0.092 0.000 1.579 146 N HN 0.538 nan 8.380 nan 0.000 0.475 147 H N 1.660 120.313 119.070 -0.694 0.000 2.707 147 H HA 0.474 5.031 4.556 0.001 0.000 0.359 147 H C -0.381 174.647 175.328 -0.501 0.000 1.113 147 H CA -0.021 55.299 56.048 -1.213 0.000 1.422 147 H CB 1.290 30.200 29.762 -1.420 0.000 1.443 147 H HN 0.541 nan 8.280 nan 0.000 0.591 148 I N 0.000 120.380 120.570 -0.317 0.000 2.984 148 I HA 0.000 4.170 4.170 0.000 0.000 0.288 148 I CA 0.000 61.214 61.300 -0.143 0.000 1.566 148 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494