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 2qqe_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGKLTVITGP MYSGKTTELL SFVEIYKLGK KKVAVFKPKX XXXXXXXXXX DATA SEQUENCE XXXXXXVEAH VIERPEEMRK YIEEDTRGVF IDEVQFFNPS LFEVVKDLLD DATA SEQUENCE RGIDVFCAGL DLTHKQNPFE TTALLLSLAD TVIKKKAVCH RCGEYNATLT DATA SEQUENCE LKVAXXXXXI DVGGQEKYIA VCRDCYNTLK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.570 174.600 -0.050 0.000 1.055 2 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 2 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 3 G N 0.756 109.513 108.800 -0.072 0.000 2.636 3 G HA2 0.490 4.450 3.960 -0.000 0.000 0.246 3 G HA3 0.490 4.450 3.960 -0.000 0.000 0.246 3 G C -0.746 174.073 174.900 -0.136 0.000 1.216 3 G CA -0.489 44.552 45.100 -0.099 0.000 0.854 3 G HN 0.690 nan 8.290 nan 0.000 0.572 4 K N -0.054 120.235 120.400 -0.186 0.000 2.207 4 K HA 0.367 4.687 4.320 -0.000 0.000 0.255 4 K C -1.197 175.168 176.600 -0.392 0.000 0.941 4 K CA -0.894 55.252 56.287 -0.235 0.000 0.825 4 K CB 2.473 34.856 32.500 -0.195 0.000 1.119 4 K HN 0.263 nan 8.250 nan 0.000 0.430 5 L N 1.893 122.908 121.223 -0.347 0.000 2.287 5 L HA 0.349 4.689 4.340 -0.000 0.000 0.287 5 L C -0.791 175.846 176.870 -0.387 0.000 1.022 5 L CA 0.214 54.814 54.840 -0.400 0.000 0.814 5 L CB 1.418 43.314 42.059 -0.271 0.000 1.217 5 L HN 0.486 nan 8.230 nan 0.000 0.420 6 T N 4.701 118.935 114.554 -0.534 0.000 2.794 6 T HA 0.638 4.987 4.350 -0.000 0.000 0.280 6 T C -0.595 173.975 174.700 -0.217 0.000 0.987 6 T CA -0.431 61.446 62.100 -0.372 0.000 0.993 6 T CB 1.462 70.018 68.868 -0.519 0.000 0.939 6 T HN 0.353 nan 8.240 nan 0.000 0.449 7 V N 4.763 124.616 119.914 -0.101 0.000 2.409 7 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 7 V C -0.224 175.884 176.094 0.023 0.000 1.020 7 V CA -0.897 61.384 62.300 -0.033 0.000 0.848 7 V CB 1.321 33.128 31.823 -0.026 0.000 0.990 7 V HN 0.789 nan 8.190 nan 0.000 0.430 8 I N 4.101 124.709 120.570 0.063 0.000 2.353 8 I HA 0.699 4.869 4.170 -0.000 0.000 0.293 8 I C 0.286 176.436 176.117 0.054 0.000 0.992 8 I CA 0.205 61.562 61.300 0.094 0.000 1.268 8 I CB 1.776 39.873 38.000 0.162 0.000 1.387 8 I HN 0.686 nan 8.210 nan 0.000 0.478 9 T N 3.121 117.702 114.554 0.045 0.000 2.739 9 T HA 0.851 5.201 4.350 -0.000 0.000 0.303 9 T C -0.672 174.040 174.700 0.020 0.000 1.389 9 T CA 0.055 62.166 62.100 0.018 0.000 1.001 9 T CB 1.798 70.673 68.868 0.011 0.000 1.436 9 T HN 1.120 nan 8.240 nan 0.000 0.500 10 G N 1.552 110.355 108.800 0.005 0.000 2.362 10 G HA2 0.372 4.332 3.960 -0.000 0.000 0.288 10 G HA3 0.372 4.332 3.960 -0.000 0.000 0.288 10 G C -3.389 171.506 174.900 -0.008 0.000 1.305 10 G CA -0.309 44.796 45.100 0.009 0.000 0.910 10 G HN 0.703 nan 8.290 nan 0.000 0.518 11 P HA 0.442 nan 4.420 nan 0.000 0.293 11 P C 0.302 177.542 177.300 -0.100 0.000 1.304 11 P CA -0.502 62.583 63.100 -0.025 0.000 0.767 11 P CB 0.560 32.277 31.700 0.028 0.000 1.247 12 M N -1.174 118.289 119.600 -0.228 0.000 2.240 12 M HA 0.031 4.511 4.480 -0.000 0.000 0.317 12 M C 0.051 176.104 176.300 -0.411 0.000 1.087 12 M CA 0.720 55.699 55.300 -0.535 0.000 1.176 12 M CB -0.685 31.317 32.600 -0.997 0.000 1.439 12 M HN 0.367 nan 8.290 nan 0.000 0.452 13 Y N -1.286 119.039 120.300 0.041 0.000 4.032 13 Y HA -0.232 4.317 4.550 -0.000 0.000 0.230 13 Y C 1.094 177.036 175.900 0.069 0.000 1.202 13 Y CA 0.575 58.709 58.100 0.057 0.000 1.878 13 Y CB -2.827 35.677 38.460 0.073 0.000 1.586 13 Y HN 0.710 nan 8.280 nan 0.000 0.673 14 S N -0.771 114.996 115.700 0.112 0.000 2.540 14 S HA 0.411 4.881 4.470 -0.000 0.000 0.218 14 S C 1.742 176.404 174.600 0.102 0.000 0.977 14 S CA 0.642 58.910 58.200 0.114 0.000 0.918 14 S CB 0.237 63.479 63.200 0.069 0.000 0.806 14 S HN 1.259 nan 8.310 nan 0.000 0.496 15 G N 2.162 111.015 108.800 0.088 0.000 2.160 15 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.251 15 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.251 15 G C 0.818 175.756 174.900 0.063 0.000 1.008 15 G CA 0.723 45.865 45.100 0.070 0.000 0.724 15 G HN 0.496 nan 8.290 nan 0.000 0.514 16 K N -0.743 119.691 120.400 0.056 0.000 2.097 16 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 16 K C 2.549 179.192 176.600 0.072 0.000 1.049 16 K CA 1.677 58.002 56.287 0.064 0.000 0.933 16 K CB -0.239 32.283 32.500 0.035 0.000 0.717 16 K HN 0.377 nan 8.250 nan 0.000 0.442 17 T N 0.785 115.369 114.554 0.050 0.000 2.737 17 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 17 T C 1.921 176.644 174.700 0.039 0.000 1.038 17 T CA 1.637 63.766 62.100 0.047 0.000 1.144 17 T CB -0.240 68.646 68.868 0.031 0.000 0.866 17 T HN 0.256 nan 8.240 nan 0.000 0.434 18 T N 1.511 116.081 114.554 0.027 0.000 2.833 18 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 18 T C 1.931 176.628 174.700 -0.005 0.000 1.054 18 T CA 1.382 63.484 62.100 0.003 0.000 1.135 18 T CB -0.194 68.674 68.868 0.001 0.000 0.869 18 T HN 0.404 nan 8.240 nan 0.000 0.466 19 E N 1.060 121.279 120.200 0.030 0.000 2.047 19 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 19 E C 1.995 178.656 176.600 0.103 0.000 0.987 19 E CA 0.678 57.099 56.400 0.035 0.000 0.799 19 E CB -0.530 29.234 29.700 0.106 0.000 0.752 19 E HN 0.336 nan 8.360 nan 0.000 0.449 20 L N 0.258 121.602 121.223 0.201 0.000 2.079 20 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 20 L C 2.028 178.994 176.870 0.159 0.000 1.081 20 L CA 1.620 56.651 54.840 0.318 0.000 0.752 20 L CB -0.296 41.914 42.059 0.252 0.000 0.896 20 L HN 0.272 nan 8.230 nan 0.000 0.433 21 L N -1.683 119.547 121.223 0.013 0.000 2.201 21 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 21 L C 2.516 179.300 176.870 -0.143 0.000 1.105 21 L CA 0.886 55.667 54.840 -0.098 0.000 0.775 21 L CB -0.721 41.287 42.059 -0.086 0.000 0.913 21 L HN 0.190 nan 8.230 nan 0.000 0.440 22 S N -0.148 115.452 115.700 -0.166 0.000 2.387 22 S HA -0.169 4.301 4.470 -0.000 0.000 0.230 22 S C 1.765 176.170 174.600 -0.326 0.000 1.035 22 S CA 1.622 59.654 58.200 -0.279 0.000 1.014 22 S CB -0.245 62.699 63.200 -0.425 0.000 0.836 22 S HN 0.287 nan 8.310 nan 0.000 0.466 23 F N 0.575 120.473 119.950 -0.087 0.000 2.234 23 F HA 0.039 4.566 4.527 -0.000 0.000 0.296 23 F C 2.289 177.965 175.800 -0.207 0.000 1.089 23 F CA 0.246 58.163 58.000 -0.139 0.000 1.343 23 F CB -0.884 37.906 39.000 -0.350 0.000 1.040 23 F HN -0.006 nan 8.300 nan 0.000 0.498 24 V N 0.262 119.961 119.914 -0.359 0.000 2.343 24 V HA -0.294 3.825 4.120 -0.000 0.000 0.247 24 V C 2.401 178.326 176.094 -0.281 0.000 1.051 24 V CA 2.208 64.042 62.300 -0.778 0.000 1.036 24 V CB -0.593 30.763 31.823 -0.779 0.000 0.654 24 V HN 0.400 nan 8.190 nan 0.000 0.451 25 E N -0.014 120.080 120.200 -0.177 0.000 2.150 25 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 25 E C 2.143 178.723 176.600 -0.034 0.000 0.985 25 E CA 1.267 57.608 56.400 -0.100 0.000 0.814 25 E CB -0.015 29.622 29.700 -0.105 0.000 0.752 25 E HN 0.449 nan 8.360 nan 0.000 0.466 26 I N 0.666 121.245 120.570 0.015 0.000 2.226 26 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 26 I C 1.901 178.028 176.117 0.017 0.000 1.100 26 I CA 1.264 62.583 61.300 0.032 0.000 1.374 26 I CB -1.370 36.684 38.000 0.091 0.000 1.057 26 I HN 0.211 nan 8.210 nan 0.000 0.413 27 Y N 1.076 121.384 120.300 0.013 0.000 2.263 27 Y HA -0.098 4.452 4.550 -0.000 0.000 0.292 27 Y C 2.483 178.393 175.900 0.017 0.000 1.130 27 Y CA 1.203 59.340 58.100 0.062 0.000 1.179 27 Y CB -0.413 38.145 38.460 0.163 0.000 0.998 27 Y HN 0.133 nan 8.280 nan 0.000 0.532 28 K N -0.136 120.324 120.400 0.099 0.000 2.062 28 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 28 K C 2.006 178.612 176.600 0.009 0.000 1.051 28 K CA 1.139 57.446 56.287 0.034 0.000 0.941 28 K CB -0.432 32.055 32.500 -0.022 0.000 0.719 28 K HN 0.280 nan 8.250 nan 0.000 0.440 29 L N 0.331 121.550 121.223 -0.008 0.000 2.079 29 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 29 L C 2.257 179.112 176.870 -0.025 0.000 1.081 29 L CA 1.265 56.093 54.840 -0.021 0.000 0.752 29 L CB -0.559 41.482 42.059 -0.030 0.000 0.896 29 L HN 0.330 nan 8.230 nan 0.000 0.433 30 G N -1.344 107.431 108.800 -0.040 0.000 2.956 30 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.207 30 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.207 30 G C 0.554 175.441 174.900 -0.022 0.000 1.162 30 G CA -0.219 44.847 45.100 -0.057 0.000 0.796 30 G HN 0.209 nan 8.290 nan 0.000 0.527 31 K N -0.342 120.061 120.400 0.004 0.000 3.257 31 K HA -0.155 4.165 4.320 -0.000 0.000 0.270 31 K C -0.062 176.567 176.600 0.049 0.000 0.984 31 K CA 0.978 57.279 56.287 0.024 0.000 0.739 31 K CB -1.197 31.311 32.500 0.014 0.000 1.351 31 K HN 0.494 nan 8.250 nan 0.000 0.463 32 K N 0.700 121.154 120.400 0.089 0.000 2.203 32 K HA 0.323 4.643 4.320 -0.000 0.000 0.251 32 K C 0.052 176.764 176.600 0.187 0.000 0.944 32 K CA -0.931 55.451 56.287 0.158 0.000 0.829 32 K CB 1.744 34.392 32.500 0.247 0.000 1.125 32 K HN -0.036 nan 8.250 nan 0.000 0.430 33 K N 2.015 122.518 120.400 0.172 0.000 2.322 33 K HA 0.169 4.489 4.320 -0.000 0.000 0.283 33 K C -0.565 176.150 176.600 0.190 0.000 1.042 33 K CA -0.421 55.954 56.287 0.147 0.000 0.958 33 K CB 0.652 33.222 32.500 0.116 0.000 0.984 33 K HN 0.431 nan 8.250 nan 0.000 0.473 34 V N 0.418 120.431 119.914 0.165 0.000 3.046 34 V HA 0.969 5.089 4.120 -0.000 0.000 0.316 34 V C -1.052 175.135 176.094 0.155 0.000 1.104 34 V CA -0.826 61.599 62.300 0.210 0.000 1.006 34 V CB 1.744 33.671 31.823 0.173 0.000 1.058 34 V HN 0.817 nan 8.190 nan 0.000 0.440 35 A N 2.189 125.129 122.820 0.200 0.000 2.402 35 A HA 0.827 5.147 4.320 -0.000 0.000 0.291 35 A C -1.019 176.561 177.584 -0.008 0.000 1.051 35 A CA -0.522 51.552 52.037 0.061 0.000 0.716 35 A CB 1.644 20.725 19.000 0.135 0.000 1.223 35 A HN 1.436 nan 8.150 nan 0.000 0.425 36 V N 2.027 121.764 119.914 -0.294 0.000 2.513 36 V HA 0.743 4.862 4.120 -0.000 0.000 0.299 36 V C -0.852 174.932 176.094 -0.518 0.000 1.035 36 V CA -0.404 61.766 62.300 -0.217 0.000 0.889 36 V CB 1.129 32.839 31.823 -0.188 0.000 0.988 36 V HN 0.731 nan 8.190 nan 0.000 0.440 37 F N 2.771 122.775 119.950 0.089 0.000 2.576 37 F HA 0.763 5.290 4.527 -0.000 0.000 0.313 37 F C 0.068 175.958 175.800 0.150 0.000 1.078 37 F CA -0.802 57.254 58.000 0.093 0.000 0.921 37 F CB 2.320 41.370 39.000 0.082 0.000 1.232 37 F HN 0.460 nan 8.300 nan 0.000 0.459 38 K N 1.161 121.785 120.400 0.372 0.000 2.508 38 K HA 0.673 4.993 4.320 -0.000 0.000 0.260 38 K C -3.488 173.270 176.600 0.264 0.000 0.949 38 K CA -2.052 54.406 56.287 0.284 0.000 0.834 38 K CB 2.621 35.198 32.500 0.128 0.000 1.365 38 K HN 0.140 nan 8.250 nan 0.000 0.437 39 P HA 0.208 nan 4.420 nan 0.000 0.279 39 P C -0.967 176.262 177.300 -0.119 0.000 1.252 39 P CA -0.553 62.384 63.100 -0.271 0.000 0.811 39 P CB 1.150 32.434 31.700 -0.692 0.000 1.035 59 E N 0.578 120.663 120.200 -0.191 0.000 2.608 59 E HA 0.608 4.958 4.350 -0.000 0.000 0.259 59 E C 0.082 176.404 176.600 -0.464 0.000 0.951 59 E CA 0.388 56.613 56.400 -0.291 0.000 0.945 59 E CB 0.049 29.574 29.700 -0.292 0.000 0.916 59 E HN 2.497 nan 8.360 nan 0.000 0.477 60 A N 4.146 126.717 122.820 -0.414 0.000 2.303 60 A HA 0.573 4.893 4.320 -0.000 0.000 0.320 60 A C -0.379 176.901 177.584 -0.506 0.000 1.192 60 A CA -0.728 51.041 52.037 -0.446 0.000 0.821 60 A CB 0.524 19.402 19.000 -0.202 0.000 1.188 60 A HN 0.786 nan 8.150 nan 0.000 0.492 61 H N 2.091 120.946 119.070 -0.359 0.000 2.742 61 H HA 0.206 4.762 4.556 -0.000 0.000 0.302 61 H C -0.265 174.993 175.328 -0.116 0.000 1.069 61 H CA -0.093 55.723 56.048 -0.388 0.000 1.446 61 H CB 0.854 30.047 29.762 -0.948 0.000 1.462 61 H HN 0.301 nan 8.280 nan 0.000 0.499 62 V N 6.563 126.508 119.914 0.052 0.000 2.427 62 V HA 0.065 4.184 4.120 -0.000 0.000 0.268 62 V C 0.846 177.044 176.094 0.174 0.000 1.046 62 V CA -0.094 62.274 62.300 0.113 0.000 0.970 62 V CB 0.219 32.083 31.823 0.067 0.000 1.001 62 V HN 0.560 nan 8.190 nan 0.000 0.476 63 I N 1.917 122.640 120.570 0.255 0.000 3.042 63 I HA 0.620 4.790 4.170 -0.000 0.000 0.310 63 I C 0.270 176.545 176.117 0.264 0.000 1.117 63 I CA -0.769 60.701 61.300 0.283 0.000 1.003 63 I CB 2.424 40.624 38.000 0.334 0.000 1.228 63 I HN 0.474 nan 8.210 nan 0.000 0.443 64 E N 1.149 121.485 120.200 0.226 0.000 2.256 64 E HA 0.247 4.597 4.350 -0.000 0.000 0.198 64 E C 0.059 176.817 176.600 0.263 0.000 0.908 64 E CA 0.021 56.520 56.400 0.165 0.000 0.915 64 E CB 0.776 30.530 29.700 0.090 0.000 0.890 64 E HN 0.505 nan 8.360 nan 0.000 0.484 65 R N 0.813 121.458 120.500 0.242 0.000 2.604 65 R HA 0.231 4.571 4.340 -0.000 0.000 0.287 65 R C -2.066 174.304 176.300 0.116 0.000 0.970 65 R CA -1.798 54.428 56.100 0.210 0.000 0.946 65 R CB 1.024 31.392 30.300 0.114 0.000 1.127 65 R HN -0.122 nan 8.270 nan 0.000 0.473 66 P HA -0.149 nan 4.420 nan 0.000 0.218 66 P C 0.426 177.620 177.300 -0.176 0.000 1.148 66 P CA 1.168 64.119 63.100 -0.248 0.000 0.822 66 P CB 0.361 31.938 31.700 -0.206 0.000 0.784 67 E N -0.180 119.979 120.200 -0.069 0.000 2.267 67 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 67 E C 1.656 178.238 176.600 -0.029 0.000 0.998 67 E CA 1.124 57.497 56.400 -0.045 0.000 0.830 67 E CB -0.774 28.922 29.700 -0.007 0.000 0.751 67 E HN 0.474 nan 8.360 nan 0.000 0.491 68 E N -0.555 119.645 120.200 -0.000 0.000 2.371 68 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 68 E C 1.729 178.408 176.600 0.132 0.000 1.012 68 E CA 0.286 56.735 56.400 0.082 0.000 0.860 68 E CB -0.056 29.742 29.700 0.163 0.000 0.811 68 E HN 0.303 nan 8.360 nan 0.000 0.502 69 M N 0.264 119.822 119.600 -0.070 0.000 2.202 69 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 69 M C 2.072 178.421 176.300 0.081 0.000 1.063 69 M CA 1.444 56.639 55.300 -0.175 0.000 1.097 69 M CB -0.219 31.932 32.600 -0.749 0.000 1.382 69 M HN -0.001 nan 8.290 nan 0.000 0.413 70 R N 0.124 120.626 120.500 0.005 0.000 2.241 70 R HA -0.095 4.244 4.340 -0.000 0.000 0.224 70 R C 2.030 178.336 176.300 0.011 0.000 1.101 70 R CA 0.897 57.004 56.100 0.011 0.000 0.995 70 R CB -0.181 30.105 30.300 -0.025 0.000 0.870 70 R HN 0.394 nan 8.270 nan 0.000 0.463 71 K N -0.442 119.949 120.400 -0.015 0.000 2.103 71 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 71 K C 0.846 177.287 176.600 -0.266 0.000 1.048 71 K CA 1.470 57.640 56.287 -0.196 0.000 0.930 71 K CB 0.080 32.341 32.500 -0.398 0.000 0.716 71 K HN 0.256 nan 8.250 nan 0.000 0.444 72 Y N -0.660 119.658 120.300 0.030 0.000 2.467 72 Y HA 0.257 4.807 4.550 -0.000 0.000 0.250 72 Y C 0.234 176.162 175.900 0.046 0.000 1.155 72 Y CA -0.479 57.601 58.100 -0.034 0.000 1.249 72 Y CB 0.552 38.919 38.460 -0.155 0.000 1.146 72 Y HN -0.142 nan 8.280 nan 0.000 0.524 73 I N 1.050 121.751 120.570 0.217 0.000 2.315 73 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 73 I C -0.113 176.058 176.117 0.090 0.000 1.006 73 I CA -0.411 60.991 61.300 0.169 0.000 1.265 73 I CB 1.093 39.187 38.000 0.157 0.000 1.387 73 I HN 0.006 nan 8.210 nan 0.000 0.475 74 E N 3.811 124.062 120.200 0.085 0.000 2.314 74 E HA 0.151 4.501 4.350 -0.000 0.000 0.262 74 E C 0.613 177.242 176.600 0.050 0.000 1.093 74 E CA -0.276 56.159 56.400 0.057 0.000 0.908 74 E CB 0.707 30.444 29.700 0.061 0.000 1.091 74 E HN 0.336 nan 8.360 nan 0.000 0.425 75 E N 0.691 120.913 120.200 0.036 0.000 2.268 75 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 75 E C 0.450 177.074 176.600 0.039 0.000 0.995 75 E CA 0.952 57.370 56.400 0.031 0.000 0.836 75 E CB -0.015 29.697 29.700 0.021 0.000 0.763 75 E HN 0.483 nan 8.360 nan 0.000 0.491 76 D N -1.324 119.105 120.400 0.049 0.000 2.395 76 D HA -0.005 4.635 4.640 -0.000 0.000 0.213 76 D C -0.190 176.158 176.300 0.081 0.000 1.110 76 D CA -0.075 53.961 54.000 0.059 0.000 0.835 76 D CB -0.430 40.402 40.800 0.054 0.000 0.965 76 D HN -0.227 nan 8.370 nan 0.000 0.505 77 T N 1.577 116.182 114.554 0.085 0.000 2.831 77 T HA 0.049 4.399 4.350 -0.000 0.000 0.291 77 T C 1.154 175.919 174.700 0.108 0.000 0.981 77 T CA 0.021 62.185 62.100 0.108 0.000 1.174 77 T CB 1.394 70.330 68.868 0.113 0.000 0.929 77 T HN 0.033 nan 8.240 nan 0.000 0.532 78 R N 2.035 122.624 120.500 0.148 0.000 2.221 78 R HA 0.227 4.567 4.340 -0.000 0.000 0.195 78 R C 1.149 177.523 176.300 0.123 0.000 0.956 78 R CA 0.164 56.369 56.100 0.175 0.000 1.064 78 R CB 0.354 30.824 30.300 0.285 0.000 1.049 78 R HN 0.657 nan 8.270 nan 0.000 0.534 79 G N 0.517 109.356 108.800 0.064 0.000 2.513 79 G HA2 0.530 4.490 3.960 -0.000 0.000 0.317 79 G HA3 0.530 4.490 3.960 -0.000 0.000 0.317 79 G C -1.286 173.541 174.900 -0.121 0.000 1.277 79 G CA -0.215 44.748 45.100 -0.230 0.000 0.955 79 G HN -0.091 nan 8.290 nan 0.000 0.484 80 V N 1.958 121.638 119.914 -0.389 0.000 2.577 80 V HA 0.571 4.691 4.120 -0.000 0.000 0.303 80 V C -1.191 174.713 176.094 -0.317 0.000 1.042 80 V CA -0.619 61.627 62.300 -0.091 0.000 0.872 80 V CB 1.355 33.200 31.823 0.036 0.000 0.998 80 V HN 0.628 nan 8.190 nan 0.000 0.423 81 F N 5.401 125.452 119.950 0.168 0.000 2.493 81 F HA 0.696 5.223 4.527 -0.000 0.000 0.329 81 F C -0.045 175.874 175.800 0.199 0.000 1.126 81 F CA -0.632 57.454 58.000 0.143 0.000 0.937 81 F CB 1.749 40.772 39.000 0.037 0.000 1.146 81 F HN 0.213 nan 8.300 nan 0.000 0.442 82 I N 2.602 123.350 120.570 0.297 0.000 2.468 82 I HA 0.268 4.438 4.170 -0.000 0.000 0.284 82 I C -0.924 175.333 176.117 0.235 0.000 1.038 82 I CA -0.612 60.850 61.300 0.271 0.000 1.083 82 I CB 1.544 39.623 38.000 0.132 0.000 1.223 82 I HN 0.446 nan 8.210 nan 0.000 0.443 83 D N 5.144 125.689 120.400 0.241 0.000 2.340 83 D HA 0.208 4.848 4.640 -0.000 0.000 0.251 83 D C 0.355 176.746 176.300 0.152 0.000 1.080 83 D CA 0.415 54.512 54.000 0.162 0.000 0.971 83 D CB 0.935 41.807 40.800 0.120 0.000 1.137 83 D HN 0.421 nan 8.370 nan 0.000 0.475 84 E N 0.440 120.661 120.200 0.036 0.000 2.440 84 E HA -0.167 4.183 4.350 -0.000 0.000 0.246 84 E C 1.380 177.919 176.600 -0.103 0.000 1.165 84 E CA 0.749 57.099 56.400 -0.082 0.000 0.726 84 E CB -2.262 27.446 29.700 0.014 0.000 1.271 84 E HN 0.409 nan 8.360 nan 0.000 0.397 85 V N -1.027 118.883 119.914 -0.008 0.000 2.867 85 V HA -0.322 3.797 4.120 -0.000 0.000 0.260 85 V C 2.450 178.522 176.094 -0.037 0.000 1.099 85 V CA 2.088 64.466 62.300 0.130 0.000 1.122 85 V CB -0.459 31.427 31.823 0.105 0.000 0.708 85 V HN 0.422 nan 8.190 nan 0.000 0.490 86 Q N 0.217 119.788 119.800 -0.383 0.000 2.181 86 Q HA -0.231 4.108 4.340 -0.000 0.000 0.205 86 Q C 1.847 177.586 176.000 -0.435 0.000 0.980 86 Q CA 2.049 57.457 55.803 -0.659 0.000 0.862 86 Q CB -0.891 26.853 28.738 -1.657 0.000 0.905 86 Q HN 0.604 nan 8.270 nan 0.000 0.429 87 F N -0.117 119.660 119.950 -0.288 0.000 2.780 87 F HA 0.258 4.785 4.527 -0.000 0.000 0.299 87 F C 0.537 176.181 175.800 -0.259 0.000 1.146 87 F CA -0.678 57.157 58.000 -0.274 0.000 1.428 87 F CB -0.162 38.624 39.000 -0.356 0.000 1.115 87 F HN -0.131 nan 8.300 nan 0.000 0.583 88 F N 0.542 120.561 119.950 0.116 0.000 2.375 88 F HA 0.169 4.696 4.527 -0.000 0.000 0.333 88 F C 1.129 176.971 175.800 0.070 0.000 1.104 88 F CA -1.107 56.940 58.000 0.078 0.000 1.149 88 F CB 0.070 39.090 39.000 0.034 0.000 1.190 88 F HN -0.200 nan 8.300 nan 0.000 0.533 89 N N 3.264 122.149 118.700 0.309 0.000 2.294 89 N HA -0.060 4.679 4.740 -0.000 0.000 0.248 89 N C -1.885 173.720 175.510 0.158 0.000 1.242 89 N CA -0.670 52.494 53.050 0.190 0.000 0.848 89 N CB 1.016 39.594 38.487 0.151 0.000 1.084 89 N HN 0.220 nan 8.380 nan 0.000 0.457 90 P HA -0.088 nan 4.420 nan 0.000 0.231 90 P C 1.153 178.516 177.300 0.105 0.000 1.158 90 P CA 0.714 63.874 63.100 0.100 0.000 0.763 90 P CB 0.063 31.799 31.700 0.060 0.000 0.805 91 S N -0.662 115.088 115.700 0.084 0.000 2.442 91 S HA -0.169 4.301 4.470 -0.000 0.000 0.236 91 S C 1.806 176.424 174.600 0.029 0.000 1.007 91 S CA 0.723 58.959 58.200 0.060 0.000 0.965 91 S CB -1.484 61.739 63.200 0.039 0.000 0.773 91 S HN 0.032 nan 8.310 nan 0.000 0.504 92 L N 0.984 122.212 121.223 0.009 0.000 2.129 92 L HA -0.016 4.324 4.340 -0.000 0.000 0.212 92 L C 1.993 178.847 176.870 -0.025 0.000 1.087 92 L CA 1.586 56.383 54.840 -0.073 0.000 0.757 92 L CB -1.227 40.774 42.059 -0.097 0.000 0.896 92 L HN 0.392 nan 8.230 nan 0.000 0.434 93 F N 0.445 120.355 119.950 -0.067 0.000 2.043 93 F HA -0.267 4.260 4.527 -0.000 0.000 0.297 93 F C 2.449 178.206 175.800 -0.071 0.000 1.121 93 F CA 2.194 60.156 58.000 -0.062 0.000 1.199 93 F CB -0.279 38.697 39.000 -0.039 0.000 0.968 93 F HN 0.125 nan 8.300 nan 0.000 0.478 94 E N 0.201 120.402 120.200 0.002 0.000 2.110 94 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 94 E C 2.524 179.031 176.600 -0.156 0.000 0.988 94 E CA 1.286 57.628 56.400 -0.096 0.000 0.804 94 E CB -0.834 28.884 29.700 0.030 0.000 0.745 94 E HN 0.366 nan 8.360 nan 0.000 0.458 95 V N 0.757 120.591 119.914 -0.133 0.000 2.332 95 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 95 V C 2.532 178.502 176.094 -0.205 0.000 1.055 95 V CA 1.374 63.577 62.300 -0.161 0.000 1.038 95 V CB -0.509 31.203 31.823 -0.184 0.000 0.651 95 V HN 0.073 nan 8.190 nan 0.000 0.450 96 V N -0.461 119.304 119.914 -0.247 0.000 2.307 96 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 96 V C 2.439 178.359 176.094 -0.291 0.000 1.045 96 V CA 2.199 64.338 62.300 -0.269 0.000 1.024 96 V CB -0.644 31.014 31.823 -0.274 0.000 0.651 96 V HN 0.515 nan 8.190 nan 0.000 0.449 97 K N 0.016 120.187 120.400 -0.382 0.000 2.059 97 K HA -0.327 3.993 4.320 -0.000 0.000 0.212 97 K C 1.946 178.416 176.600 -0.216 0.000 1.050 97 K CA 2.473 58.551 56.287 -0.348 0.000 0.927 97 K CB -0.331 31.913 32.500 -0.426 0.000 0.714 97 K HN 0.596 nan 8.250 nan 0.000 0.447 98 D N 0.045 120.337 120.400 -0.180 0.000 2.144 98 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 98 D C 1.974 178.205 176.300 -0.115 0.000 0.978 98 D CA 0.890 54.816 54.000 -0.125 0.000 0.833 98 D CB 0.068 40.806 40.800 -0.103 0.000 0.961 98 D HN 0.193 nan 8.370 nan 0.000 0.470 99 L N -0.076 121.066 121.223 -0.136 0.000 2.017 99 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 99 L C 2.589 179.389 176.870 -0.117 0.000 1.073 99 L CA 0.721 55.490 54.840 -0.118 0.000 0.745 99 L CB -0.459 41.519 42.059 -0.136 0.000 0.894 99 L HN 0.205 nan 8.230 nan 0.000 0.432 100 L N -0.434 120.700 121.223 -0.148 0.000 2.012 100 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 100 L C 2.222 179.030 176.870 -0.104 0.000 1.073 100 L CA 1.219 55.974 54.840 -0.141 0.000 0.748 100 L CB -0.768 41.188 42.059 -0.172 0.000 0.891 100 L HN 0.313 nan 8.230 nan 0.000 0.431 101 D N 0.058 120.398 120.400 -0.100 0.000 2.218 101 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 101 D C 2.235 178.502 176.300 -0.055 0.000 0.976 101 D CA 1.057 55.012 54.000 -0.074 0.000 0.853 101 D CB -0.112 40.644 40.800 -0.073 0.000 0.939 101 D HN 0.319 nan 8.370 nan 0.000 0.481 102 R N -0.686 119.780 120.500 -0.056 0.000 2.275 102 R HA 0.196 4.536 4.340 -0.000 0.000 0.199 102 R C 1.304 177.589 176.300 -0.026 0.000 0.989 102 R CA 0.672 56.750 56.100 -0.036 0.000 1.016 102 R CB 0.468 30.748 30.300 -0.033 0.000 0.918 102 R HN 0.175 nan 8.270 nan 0.000 0.473 103 G N 0.616 109.395 108.800 -0.035 0.000 2.154 103 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.186 103 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.186 103 G C -0.245 174.649 174.900 -0.009 0.000 1.000 103 G CA -0.664 44.424 45.100 -0.019 0.000 0.664 103 G HN 0.062 nan 8.290 nan 0.000 0.513 104 I N 2.544 123.094 120.570 -0.033 0.000 2.325 104 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 104 I C -0.033 176.028 176.117 -0.095 0.000 1.019 104 I CA -1.214 60.066 61.300 -0.034 0.000 1.302 104 I CB 1.094 39.069 38.000 -0.041 0.000 1.401 104 I HN 0.015 nan 8.210 nan 0.000 0.485 105 D N 6.113 126.462 120.400 -0.085 0.000 2.350 105 D HA 0.272 4.912 4.640 -0.000 0.000 0.249 105 D C -0.418 175.645 176.300 -0.395 0.000 1.119 105 D CA 0.064 53.931 54.000 -0.222 0.000 0.886 105 D CB 1.622 42.400 40.800 -0.038 0.000 1.195 105 D HN 0.089 nan 8.370 nan 0.000 0.437 106 V N 2.802 122.363 119.914 -0.588 0.000 2.604 106 V HA 0.474 4.594 4.120 -0.000 0.000 0.305 106 V C -0.512 175.107 176.094 -0.791 0.000 1.043 106 V CA -0.836 61.143 62.300 -0.534 0.000 0.888 106 V CB 1.272 32.884 31.823 -0.352 0.000 0.995 106 V HN 0.330 nan 8.190 nan 0.000 0.429 107 F N 2.267 121.901 119.950 -0.527 0.000 2.518 107 F HA 0.650 5.177 4.527 -0.000 0.000 0.323 107 F C -0.032 175.668 175.800 -0.168 0.000 1.129 107 F CA -0.502 57.269 58.000 -0.382 0.000 0.920 107 F CB 1.828 40.576 39.000 -0.419 0.000 1.160 107 F HN 0.376 nan 8.300 nan 0.000 0.440 108 C N 2.549 121.877 119.300 0.047 0.000 2.498 108 C HA 0.906 5.366 4.460 -0.000 0.000 0.316 108 C C -0.095 174.950 174.990 0.092 0.000 1.209 108 C CA -0.729 58.328 59.018 0.065 0.000 1.518 108 C CB 0.956 28.696 27.740 0.000 0.000 2.147 108 C HN 0.937 nan 8.230 nan 0.000 0.483 109 A N 2.269 125.153 122.820 0.107 0.000 2.350 109 A HA 1.025 5.345 4.320 -0.000 0.000 0.324 109 A C -0.017 177.571 177.584 0.007 0.000 1.118 109 A CA 0.198 52.277 52.037 0.070 0.000 0.783 109 A CB 1.205 20.263 19.000 0.097 0.000 1.236 109 A HN 1.591 nan 8.150 nan 0.000 0.457 110 G N -0.137 108.639 108.800 -0.040 0.000 2.340 110 G HA2 0.470 4.429 3.960 -0.000 0.000 0.299 110 G HA3 0.470 4.429 3.960 -0.000 0.000 0.299 110 G C -1.412 173.398 174.900 -0.149 0.000 1.291 110 G CA -0.934 44.082 45.100 -0.140 0.000 0.841 110 G HN 0.761 nan 8.290 nan 0.000 0.500 111 L N 1.406 122.470 121.223 -0.265 0.000 2.367 111 L HA 0.238 4.578 4.340 -0.000 0.000 0.275 111 L C 1.192 178.067 176.870 0.007 0.000 1.129 111 L CA -0.583 54.166 54.840 -0.151 0.000 0.839 111 L CB 1.126 43.069 42.059 -0.193 0.000 1.133 111 L HN 0.834 nan 8.230 nan 0.000 0.453 112 D N 2.870 123.309 120.400 0.066 0.000 2.137 112 D HA -0.007 4.633 4.640 -0.000 0.000 0.202 112 D C 0.344 176.734 176.300 0.151 0.000 0.970 112 D CA 0.994 55.051 54.000 0.095 0.000 0.837 112 D CB 0.105 40.925 40.800 0.034 0.000 0.981 112 D HN 0.274 nan 8.370 nan 0.000 0.475 113 L N 0.213 121.519 121.223 0.137 0.000 2.370 113 L HA 0.426 4.766 4.340 -0.000 0.000 0.266 113 L C 0.363 177.220 176.870 -0.022 0.000 1.002 113 L CA -1.132 53.711 54.840 0.005 0.000 0.818 113 L CB 2.224 44.250 42.059 -0.055 0.000 1.325 113 L HN -0.073 nan 8.230 nan 0.000 0.418 114 T N -3.700 110.629 114.554 -0.375 0.000 2.766 114 T HA 0.041 4.391 4.350 -0.000 0.000 0.295 114 T C 1.345 176.013 174.700 -0.054 0.000 1.024 114 T CA -0.047 61.855 62.100 -0.331 0.000 1.018 114 T CB 0.488 69.014 68.868 -0.570 0.000 1.002 114 T HN 0.829 nan 8.240 nan 0.000 0.532 115 H N 0.772 119.903 119.070 0.102 0.000 2.518 115 H HA -0.041 4.515 4.556 -0.000 0.000 0.294 115 H C 0.939 176.404 175.328 0.228 0.000 1.083 115 H CA 1.263 57.447 56.048 0.227 0.000 1.264 115 H CB -0.111 29.847 29.762 0.326 0.000 1.370 115 H HN 0.703 nan 8.280 nan 0.000 0.560 116 K N 0.655 120.832 120.400 -0.371 0.000 2.387 116 K HA 0.043 4.363 4.320 -0.000 0.000 0.198 116 K C 0.152 176.700 176.600 -0.087 0.000 1.022 116 K CA 0.055 56.231 56.287 -0.185 0.000 1.128 116 K CB 0.502 32.819 32.500 -0.305 0.000 0.853 116 K HN 0.295 nan 8.250 nan 0.000 0.523 117 Q N 0.299 120.028 119.800 -0.118 0.000 2.481 117 Q HA -0.210 4.130 4.340 -0.000 0.000 0.272 117 Q C -1.119 174.786 176.000 -0.159 0.000 1.157 117 Q CA 0.458 56.164 55.803 -0.162 0.000 0.935 117 Q CB -2.132 26.480 28.738 -0.210 0.000 1.338 117 Q HN 0.492 nan 8.270 nan 0.000 0.494 118 N N 1.991 120.568 118.700 -0.204 0.000 2.498 118 N HA 0.306 5.046 4.740 -0.000 0.000 0.287 118 N C -2.492 172.874 175.510 -0.241 0.000 1.097 118 N CA -1.667 51.261 53.050 -0.203 0.000 0.973 118 N CB 0.913 39.266 38.487 -0.223 0.000 1.153 118 N HN -0.052 nan 8.380 nan 0.000 0.472 119 P HA -0.064 nan 4.420 nan 0.000 0.264 119 P C -0.834 176.379 177.300 -0.145 0.000 1.193 119 P CA 0.397 63.429 63.100 -0.112 0.000 0.763 119 P CB 0.253 31.918 31.700 -0.057 0.000 0.810 120 F N 1.937 121.855 119.950 -0.053 0.000 2.471 120 F HA 0.056 4.583 4.527 -0.000 0.000 0.365 120 F C 2.062 177.841 175.800 -0.035 0.000 1.095 120 F CA 0.287 58.258 58.000 -0.049 0.000 1.174 120 F CB 0.285 39.236 39.000 -0.082 0.000 1.105 120 F HN 0.475 nan 8.300 nan 0.000 0.535 121 E N 1.650 121.948 120.200 0.163 0.000 2.085 121 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 121 E C 1.430 178.075 176.600 0.076 0.000 0.994 121 E CA 1.923 58.370 56.400 0.078 0.000 0.801 121 E CB 0.189 29.922 29.700 0.056 0.000 0.743 121 E HN 0.739 nan 8.360 nan 0.000 0.453 122 T N 0.028 114.649 114.554 0.112 0.000 2.770 122 T HA -0.098 4.252 4.350 -0.000 0.000 0.263 122 T C 1.900 176.648 174.700 0.080 0.000 1.039 122 T CA 1.599 63.758 62.100 0.097 0.000 1.142 122 T CB -0.497 68.444 68.868 0.121 0.000 0.868 122 T HN 0.226 nan 8.240 nan 0.000 0.435 123 T N 2.210 116.805 114.554 0.068 0.000 2.720 123 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 123 T C 2.389 177.118 174.700 0.048 0.000 1.037 123 T CA 1.262 63.389 62.100 0.045 0.000 1.144 123 T CB -0.581 68.314 68.868 0.044 0.000 0.864 123 T HN 0.441 nan 8.240 nan 0.000 0.444 124 A N 1.409 124.258 122.820 0.049 0.000 1.877 124 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 124 A C 2.326 179.913 177.584 0.004 0.000 1.186 124 A CA 1.278 53.326 52.037 0.018 0.000 0.620 124 A CB -0.862 18.140 19.000 0.002 0.000 0.822 124 A HN 0.492 nan 8.150 nan 0.000 0.443 125 L N -0.613 120.606 121.223 -0.006 0.000 2.012 125 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 125 L C 2.602 179.571 176.870 0.165 0.000 1.073 125 L CA 1.303 56.115 54.840 -0.046 0.000 0.748 125 L CB -0.854 41.138 42.059 -0.112 0.000 0.891 125 L HN 0.359 nan 8.230 nan 0.000 0.431 126 L N -0.332 120.996 121.223 0.175 0.000 2.042 126 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 126 L C 2.609 179.524 176.870 0.075 0.000 1.076 126 L CA 1.181 56.103 54.840 0.138 0.000 0.749 126 L CB -0.562 41.533 42.059 0.061 0.000 0.893 126 L HN 0.275 nan 8.230 nan 0.000 0.432 127 L N -0.254 120.998 121.223 0.049 0.000 2.079 127 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 127 L C 2.914 179.803 176.870 0.031 0.000 1.081 127 L CA 1.640 56.495 54.840 0.025 0.000 0.752 127 L CB -0.644 41.424 42.059 0.015 0.000 0.896 127 L HN 0.438 nan 8.230 nan 0.000 0.433 128 S N -0.169 115.563 115.700 0.052 0.000 2.402 128 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 128 S C 1.872 176.531 174.600 0.098 0.000 1.021 128 S CA 0.776 59.010 58.200 0.057 0.000 0.974 128 S CB -0.355 62.863 63.200 0.029 0.000 0.800 128 S HN 0.292 nan 8.310 nan 0.000 0.484 129 L N 1.842 123.160 121.223 0.159 0.000 2.341 129 L HA 0.478 4.817 4.340 -0.000 0.000 0.214 129 L C 1.270 178.131 176.870 -0.014 0.000 1.115 129 L CA 0.445 55.348 54.840 0.105 0.000 0.820 129 L CB -1.074 41.033 42.059 0.079 0.000 0.944 129 L HN 0.421 nan 8.230 nan 0.000 0.452 130 A N -0.513 122.296 122.820 -0.020 0.000 2.483 130 A HA 0.042 4.362 4.320 -0.000 0.000 0.238 130 A C 0.834 178.377 177.584 -0.068 0.000 1.070 130 A CA 0.426 52.422 52.037 -0.068 0.000 0.770 130 A CB -0.049 18.918 19.000 -0.055 0.000 1.008 130 A HN 0.472 nan 8.150 nan 0.000 0.497 131 D N -0.457 119.882 120.400 -0.102 0.000 2.240 131 D HA 0.107 4.747 4.640 -0.000 0.000 0.206 131 D C 0.122 176.384 176.300 -0.064 0.000 0.963 131 D CA 1.584 55.534 54.000 -0.084 0.000 0.863 131 D CB 0.280 41.014 40.800 -0.111 0.000 0.973 131 D HN 0.513 nan 8.370 nan 0.000 0.501 132 T N -0.025 114.481 114.554 -0.080 0.000 2.916 132 T HA 0.528 4.878 4.350 -0.000 0.000 0.298 132 T C -1.051 173.627 174.700 -0.036 0.000 1.031 132 T CA -0.635 61.439 62.100 -0.043 0.000 0.993 132 T CB 2.618 71.464 68.868 -0.037 0.000 1.045 132 T HN -0.344 nan 8.240 nan 0.000 0.454 133 V N 4.011 123.923 119.914 -0.003 0.000 2.487 133 V HA 0.548 4.668 4.120 -0.000 0.000 0.298 133 V C -0.545 175.572 176.094 0.038 0.000 1.028 133 V CA -0.782 61.523 62.300 0.009 0.000 0.860 133 V CB 1.649 33.475 31.823 0.006 0.000 0.991 133 V HN 0.776 nan 8.190 nan 0.000 0.427 134 I N 5.403 126.010 120.570 0.061 0.000 2.355 134 I HA 0.444 4.614 4.170 -0.000 0.000 0.288 134 I C -0.068 176.091 176.117 0.069 0.000 0.999 134 I CA -0.668 60.684 61.300 0.088 0.000 1.163 134 I CB 1.357 39.448 38.000 0.152 0.000 1.316 134 I HN 0.344 nan 8.210 nan 0.000 0.454 135 K N 6.636 127.067 120.400 0.052 0.000 2.240 135 K HA 0.423 4.743 4.320 -0.000 0.000 0.271 135 K C -0.565 176.063 176.600 0.046 0.000 1.018 135 K CA -0.772 55.538 56.287 0.037 0.000 0.874 135 K CB 1.665 34.174 32.500 0.015 0.000 1.098 135 K HN 0.351 nan 8.250 nan 0.000 0.458 136 K N 2.771 123.205 120.400 0.056 0.000 2.138 136 K HA 0.375 4.695 4.320 -0.000 0.000 0.263 136 K C 0.079 176.719 176.600 0.067 0.000 0.965 136 K CA -0.575 55.760 56.287 0.080 0.000 0.868 136 K CB 1.927 34.485 32.500 0.097 0.000 1.083 136 K HN 0.382 nan 8.250 nan 0.000 0.443 137 K N 0.647 121.101 120.400 0.089 0.000 2.185 137 K HA 0.659 4.979 4.320 -0.000 0.000 0.240 137 K C -0.414 176.327 176.600 0.234 0.000 0.983 137 K CA -0.804 55.531 56.287 0.080 0.000 0.873 137 K CB 1.894 34.325 32.500 -0.115 0.000 1.118 137 K HN 0.665 nan 8.250 nan 0.000 0.441 138 A N 0.877 123.826 122.820 0.215 0.000 2.309 138 A HA 0.546 4.866 4.320 -0.000 0.000 0.317 138 A C -0.666 177.096 177.584 0.297 0.000 1.134 138 A CA -0.699 51.497 52.037 0.264 0.000 0.866 138 A CB 0.958 20.103 19.000 0.241 0.000 1.329 138 A HN 0.390 nan 8.150 nan 0.000 0.477 139 V N 0.313 120.378 119.914 0.250 0.000 2.555 139 V HA 0.166 4.286 4.120 -0.000 0.000 0.286 139 V C 0.616 176.822 176.094 0.186 0.000 1.044 139 V CA -0.418 62.006 62.300 0.207 0.000 1.026 139 V CB 0.794 32.693 31.823 0.127 0.000 0.981 139 V HN 0.933 nan 8.190 nan 0.000 0.480 140 C N 5.718 125.113 119.300 0.159 0.000 2.632 140 C HA 0.127 4.587 4.460 -0.000 0.000 0.415 140 C C 1.946 177.025 174.990 0.149 0.000 1.332 140 C CA -0.272 58.840 59.018 0.156 0.000 1.874 140 C CB -0.691 27.121 27.740 0.121 0.000 2.596 140 C HN 1.054 nan 8.230 nan 0.000 0.590 141 H N 3.941 123.065 119.070 0.090 0.000 2.428 141 H HA -0.034 4.522 4.556 -0.000 0.000 0.296 141 H C 2.281 177.637 175.328 0.046 0.000 1.062 141 H CA 1.961 58.045 56.048 0.060 0.000 1.350 141 H CB 0.096 29.896 29.762 0.063 0.000 1.403 141 H HN 0.808 nan 8.280 nan 0.000 0.533 142 R N 0.283 120.837 120.500 0.091 0.000 2.057 142 R HA -0.068 4.272 4.340 -0.000 0.000 0.224 142 R C 2.624 178.923 176.300 -0.002 0.000 1.136 142 R CA 1.554 57.675 56.100 0.035 0.000 0.968 142 R CB -0.302 30.049 30.300 0.085 0.000 0.863 142 R HN 0.436 nan 8.270 nan 0.000 0.433 143 C N -1.559 117.758 119.300 0.028 0.000 2.780 143 C HA 0.490 4.950 4.460 -0.000 0.000 0.267 143 C C 1.519 176.520 174.990 0.019 0.000 1.266 143 C CA -0.045 58.986 59.018 0.023 0.000 1.709 143 C CB -0.157 27.606 27.740 0.038 0.000 1.975 143 C HN 0.723 nan 8.230 nan 0.000 0.582 144 G N 0.761 109.573 108.800 0.020 0.000 2.168 144 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.263 144 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.263 144 G C -0.139 174.796 174.900 0.058 0.000 0.977 144 G CA 0.659 45.773 45.100 0.023 0.000 0.659 144 G HN 0.674 nan 8.290 nan 0.000 0.533 145 E N -0.918 119.327 120.200 0.076 0.000 2.314 145 E HA 0.363 4.713 4.350 -0.000 0.000 0.262 145 E C -0.371 176.333 176.600 0.173 0.000 1.093 145 E CA -0.796 55.667 56.400 0.105 0.000 0.908 145 E CB 0.760 30.506 29.700 0.078 0.000 1.091 145 E HN 0.200 nan 8.360 nan 0.000 0.425 146 Y N 4.001 124.322 120.300 0.034 0.000 2.821 146 Y HA 0.148 4.698 4.550 -0.000 0.000 0.331 146 Y C -0.088 175.836 175.900 0.040 0.000 1.251 146 Y CA -0.855 57.268 58.100 0.040 0.000 1.494 146 Y CB -0.872 37.608 38.460 0.033 0.000 1.493 146 Y HN 0.372 nan 8.280 nan 0.000 0.496 147 N N 1.825 120.532 118.700 0.013 0.000 2.036 147 N HA 0.160 4.900 4.740 -0.000 0.000 0.224 147 N C -0.665 174.842 175.510 -0.006 0.000 1.381 147 N CA 0.134 53.143 53.050 -0.067 0.000 0.746 147 N CB -0.477 37.997 38.487 -0.022 0.000 1.213 147 N HN 0.298 nan 8.380 nan 0.000 0.524 148 A N 0.641 123.496 122.820 0.059 0.000 2.409 148 A HA 0.528 4.848 4.320 -0.000 0.000 0.267 148 A C 1.101 178.721 177.584 0.059 0.000 1.127 148 A CA 0.498 52.588 52.037 0.089 0.000 0.795 148 A CB 0.169 19.259 19.000 0.151 0.000 1.061 148 A HN 0.436 nan 8.150 nan 0.000 0.502 149 T N 0.170 114.749 114.554 0.042 0.000 3.016 149 T HA 0.455 4.805 4.350 -0.000 0.000 0.271 149 T C 0.182 174.890 174.700 0.013 0.000 0.968 149 T CA 0.043 62.152 62.100 0.014 0.000 0.891 149 T CB -0.486 68.372 68.868 -0.017 0.000 1.149 149 T HN 0.360 nan 8.240 nan 0.000 0.524 150 L N 1.066 122.315 121.223 0.043 0.000 2.309 150 L HA 0.708 5.048 4.340 -0.000 0.000 0.261 150 L C -0.683 176.274 176.870 0.146 0.000 1.021 150 L CA -1.002 53.864 54.840 0.042 0.000 0.823 150 L CB 2.461 44.483 42.059 -0.063 0.000 1.366 150 L HN -0.063 nan 8.230 nan 0.000 0.423 151 T N 1.978 116.643 114.554 0.186 0.000 2.807 151 T HA 0.579 4.929 4.350 -0.000 0.000 0.279 151 T C -0.892 174.056 174.700 0.413 0.000 0.993 151 T CA -0.365 61.890 62.100 0.258 0.000 0.970 151 T CB 1.703 70.668 68.868 0.161 0.000 0.950 151 T HN 0.201 nan 8.240 nan 0.000 0.441 152 L N 2.898 124.340 121.223 0.365 0.000 2.317 152 L HA 0.577 4.917 4.340 -0.000 0.000 0.281 152 L C -0.119 176.867 176.870 0.192 0.000 1.024 152 L CA -0.542 54.456 54.840 0.262 0.000 0.810 152 L CB 1.251 43.370 42.059 0.100 0.000 1.240 152 L HN 0.483 nan 8.230 nan 0.000 0.427 153 K N 3.529 123.976 120.400 0.077 0.000 2.211 153 K HA 0.448 4.768 4.320 -0.000 0.000 0.275 153 K C 0.135 176.609 176.600 -0.211 0.000 1.024 153 K CA -0.257 55.900 56.287 -0.218 0.000 0.887 153 K CB 1.018 33.160 32.500 -0.596 0.000 1.084 153 K HN 0.611 nan 8.250 nan 0.000 0.463 154 V N 0.372 120.144 119.914 -0.235 0.000 3.346 154 V HA 0.507 4.627 4.120 -0.000 0.000 0.309 154 V C -0.024 175.975 176.094 -0.158 0.000 1.457 154 V CA 0.063 62.268 62.300 -0.159 0.000 1.069 154 V CB 0.136 31.890 31.823 -0.116 0.000 0.944 154 V HN 0.626 nan 8.190 nan 0.000 0.449 162 D N 3.696 124.296 120.400 0.333 0.000 2.452 162 D HA 0.927 5.567 4.640 -0.000 0.000 0.226 162 D C -0.430 176.054 176.300 0.307 0.000 1.366 162 D CA 0.339 54.485 54.000 0.243 0.000 0.986 162 D CB 1.049 41.968 40.800 0.198 0.000 1.420 162 D HN 2.483 nan 8.370 nan 0.000 0.583 163 V N 0.122 120.138 119.914 0.169 0.000 3.096 163 V HA 0.925 5.045 4.120 -0.000 0.000 0.306 163 V C 1.336 177.560 176.094 0.218 0.000 1.088 163 V CA 0.927 63.329 62.300 0.169 0.000 1.129 163 V CB 1.077 32.909 31.823 0.016 0.000 1.014 163 V HN 2.029 nan 8.190 nan 0.000 0.486 164 G N 1.154 110.093 108.800 0.232 0.000 2.369 164 G HA2 0.624 4.584 3.960 -0.000 0.000 0.293 164 G HA3 0.624 4.584 3.960 -0.000 0.000 0.293 164 G C -0.294 174.791 174.900 0.309 0.000 1.301 164 G CA 0.194 45.443 45.100 0.248 0.000 0.913 164 G HN 2.145 nan 8.290 nan 0.000 0.540 165 G N -1.924 107.062 108.800 0.311 0.000 3.100 165 G HA2 0.500 4.459 3.960 -0.000 0.000 0.174 165 G HA3 0.500 4.459 3.960 -0.000 0.000 0.174 165 G C 0.472 175.591 174.900 0.366 0.000 1.136 165 G CA 0.551 45.862 45.100 0.353 0.000 0.881 165 G HN 0.712 nan 8.290 nan 0.000 0.616 166 Q N 0.456 120.396 119.800 0.235 0.000 2.488 166 Q HA 0.000 4.340 4.340 -0.000 0.000 0.211 166 Q C 1.820 177.830 176.000 0.018 0.000 0.967 166 Q CA 1.156 57.001 55.803 0.070 0.000 0.926 166 Q CB 0.194 28.858 28.738 -0.124 0.000 0.992 166 Q HN 0.655 nan 8.270 nan 0.000 0.506 167 E N 0.666 120.891 120.200 0.041 0.000 2.478 167 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 167 E C 1.114 177.687 176.600 -0.045 0.000 1.045 167 E CA 0.731 57.128 56.400 -0.005 0.000 0.868 167 E CB 0.326 30.029 29.700 0.005 0.000 0.885 167 E HN 0.221 nan 8.360 nan 0.000 0.505 168 K N -1.020 119.354 120.400 -0.043 0.000 2.556 168 K HA 0.155 4.475 4.320 -0.000 0.000 0.201 168 K C -0.569 175.793 176.600 -0.396 0.000 1.423 168 K CA 0.019 56.162 56.287 -0.241 0.000 1.010 168 K CB 0.864 33.204 32.500 -0.267 0.000 1.409 168 K HN -0.056 nan 8.250 nan 0.000 0.538 169 Y N 0.507 120.850 120.300 0.072 0.000 2.425 169 Y HA 0.484 5.034 4.550 -0.000 0.000 0.344 169 Y C -0.341 175.678 175.900 0.199 0.000 0.969 169 Y CA -0.991 57.178 58.100 0.115 0.000 1.052 169 Y CB 1.643 40.182 38.460 0.131 0.000 1.215 169 Y HN -0.143 nan 8.280 nan 0.000 0.451 170 I N 1.789 122.526 120.570 0.278 0.000 2.846 170 I HA 0.763 4.933 4.170 -0.000 0.000 0.307 170 I C -0.439 175.875 176.117 0.328 0.000 1.053 170 I CA -1.243 60.187 61.300 0.218 0.000 1.050 170 I CB 2.022 39.916 38.000 -0.177 0.000 1.239 170 I HN 0.696 nan 8.210 nan 0.000 0.439 171 A N 4.155 127.204 122.820 0.382 0.000 2.309 171 A HA 0.792 5.112 4.320 -0.000 0.000 0.298 171 A C -0.457 177.286 177.584 0.264 0.000 1.165 171 A CA -0.400 51.827 52.037 0.316 0.000 0.821 171 A CB 0.798 20.008 19.000 0.350 0.000 1.102 171 A HN 0.713 nan 8.150 nan 0.000 0.500 172 V N -0.148 119.906 119.914 0.233 0.000 3.159 172 V HA 0.714 4.834 4.120 -0.000 0.000 0.308 172 V C 0.192 176.388 176.094 0.169 0.000 1.190 172 V CA -0.816 61.610 62.300 0.211 0.000 1.037 172 V CB 0.655 32.620 31.823 0.237 0.000 1.060 172 V HN 1.589 nan 8.190 nan 0.000 0.437 173 C N 1.943 121.326 119.300 0.138 0.000 2.480 173 C HA 0.606 5.066 4.460 -0.000 0.000 0.358 173 C C 1.952 177.006 174.990 0.107 0.000 1.309 173 C CA 0.133 59.207 59.018 0.094 0.000 2.465 173 C CB 0.616 28.399 27.740 0.071 0.000 2.379 173 C HN 1.231 nan 8.230 nan 0.000 0.642 174 R N 0.508 121.042 120.500 0.057 0.000 2.091 174 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 174 R C 1.626 177.987 176.300 0.103 0.000 1.136 174 R CA 2.446 58.573 56.100 0.044 0.000 0.959 174 R CB -0.456 29.840 30.300 -0.006 0.000 0.856 174 R HN 0.870 nan 8.270 nan 0.000 0.437 175 D N -0.133 120.315 120.400 0.080 0.000 2.104 175 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 175 D C 1.871 178.232 176.300 0.102 0.000 0.994 175 D CA 1.463 55.510 54.000 0.079 0.000 0.830 175 D CB -0.375 40.458 40.800 0.055 0.000 0.959 175 D HN 0.339 nan 8.370 nan 0.000 0.452 176 C N -0.240 119.130 119.300 0.117 0.000 2.457 176 C HA -0.082 4.378 4.460 -0.000 0.000 0.278 176 C C 2.464 177.543 174.990 0.148 0.000 1.309 176 C CA -0.266 58.821 59.018 0.115 0.000 1.735 176 C CB -1.152 26.658 27.740 0.116 0.000 1.992 176 C HN 0.380 nan 8.230 nan 0.000 0.493 177 Y N 2.692 123.025 120.300 0.056 0.000 2.081 177 Y HA -0.245 4.305 4.550 -0.000 0.000 0.280 177 Y C 2.385 178.312 175.900 0.045 0.000 1.163 177 Y CA 2.064 60.198 58.100 0.057 0.000 1.135 177 Y CB -0.415 38.078 38.460 0.055 0.000 0.970 177 Y HN 0.330 nan 8.280 nan 0.000 0.498 178 N N -0.844 118.024 118.700 0.280 0.000 2.309 178 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 178 N C 1.656 177.212 175.510 0.077 0.000 1.018 178 N CA 1.689 54.852 53.050 0.187 0.000 0.876 178 N CB -0.393 38.189 38.487 0.159 0.000 0.972 178 N HN 0.404 nan 8.380 nan 0.000 0.434 179 T N 1.198 115.789 114.554 0.062 0.000 2.904 179 T HA 0.077 4.427 4.350 -0.000 0.000 0.267 179 T C 2.061 176.763 174.700 0.003 0.000 1.059 179 T CA 0.586 62.705 62.100 0.032 0.000 1.137 179 T CB 0.114 69.006 68.868 0.040 0.000 0.879 179 T HN 0.139 nan 8.240 nan 0.000 0.467 180 L N -0.899 120.310 121.223 -0.023 0.000 2.298 180 L HA 0.199 4.538 4.340 -0.000 0.000 0.209 180 L C 1.235 178.037 176.870 -0.113 0.000 1.084 180 L CA 0.594 55.397 54.840 -0.062 0.000 0.816 180 L CB 0.016 42.037 42.059 -0.063 0.000 0.967 180 L HN -0.031 nan 8.230 nan 0.000 0.460 181 K N 0.000 120.293 120.400 -0.178 0.000 2.780 181 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 181 K CA 0.000 56.183 56.287 -0.174 0.000 0.838 181 K CB 0.000 32.281 32.500 -0.365 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543