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 1bth_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcQGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVI 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.132 176.117 0.025 0.000 1.063 16 I CA 0.000 61.317 61.300 0.029 0.000 1.566 16 I CB 0.000 38.004 38.000 0.007 0.000 1.214 17 V N 5.960 125.894 119.914 0.032 0.000 2.539 17 V HA 0.451 4.581 4.120 0.017 0.000 0.292 17 V C 1.052 177.168 176.094 0.036 0.000 1.045 17 V CA -0.248 62.067 62.300 0.025 0.000 0.945 17 V CB 1.415 33.249 31.823 0.018 0.000 0.993 17 V HN 0.870 nan 8.190 nan 0.000 0.464 18 E N 1.029 121.244 120.200 0.025 0.000 3.253 18 E HA -0.206 4.154 4.350 0.017 0.000 0.284 18 E C 0.751 177.369 176.600 0.030 0.000 0.958 18 E CA 1.117 57.532 56.400 0.025 0.000 0.917 18 E CB -1.205 28.513 29.700 0.030 0.000 1.466 18 E HN 1.001 nan 8.360 nan 0.000 0.455 19 G N 0.114 108.930 108.800 0.027 0.000 2.531 19 G HA2 0.546 4.516 3.960 0.017 0.000 0.253 19 G HA3 0.546 4.516 3.960 0.017 0.000 0.253 19 G C 0.059 174.964 174.900 0.007 0.000 1.439 19 G CA 0.521 45.635 45.100 0.022 0.000 1.056 19 G HN 0.438 nan 8.290 nan 0.000 0.555 20 S N -1.481 114.216 115.700 -0.005 0.000 2.596 20 S HA 0.406 4.886 4.470 0.017 0.000 0.270 20 S C -1.784 172.803 174.600 -0.021 0.000 1.155 20 S CA -0.810 57.386 58.200 -0.007 0.000 0.827 20 S CB 1.781 64.981 63.200 0.001 0.000 1.130 20 S HN 0.361 nan 8.310 nan 0.000 0.467 21 D N 2.110 122.504 120.400 -0.010 0.000 2.450 21 D HA 0.502 5.152 4.640 0.017 0.000 0.247 21 D C 0.775 177.086 176.300 0.018 0.000 1.162 21 D CA 0.558 54.556 54.000 -0.003 0.000 0.879 21 D CB 0.861 41.680 40.800 0.031 0.000 1.163 21 D HN 0.859 nan 8.370 nan 0.000 0.472 22 A N 3.074 125.908 122.820 0.023 0.000 2.327 22 A HA 0.261 4.591 4.320 0.017 0.000 0.255 22 A C 0.557 178.208 177.584 0.112 0.000 1.099 22 A CA -0.319 51.735 52.037 0.029 0.000 0.801 22 A CB 0.376 19.357 19.000 -0.032 0.000 1.062 22 A HN 0.569 nan 8.150 nan 0.000 0.496 23 E N -0.259 119.928 120.200 -0.021 0.000 2.254 23 E HA 0.383 4.743 4.350 0.017 0.000 0.261 23 E C -0.472 175.987 176.600 -0.235 0.000 1.051 23 E CA -0.839 55.498 56.400 -0.104 0.000 0.902 23 E CB 0.717 30.358 29.700 -0.099 0.000 1.168 23 E HN 0.466 nan 8.360 nan 0.000 0.423 24 I N 1.476 121.851 120.570 -0.324 0.000 2.648 24 I HA 0.057 4.237 4.170 0.017 0.000 0.284 24 I C 1.461 177.457 176.117 -0.203 0.000 1.153 24 I CA 0.771 61.875 61.300 -0.328 0.000 1.426 24 I CB -0.479 37.404 38.000 -0.195 0.000 1.381 24 I HN 0.917 nan 8.210 nan 0.000 0.571 25 G N 5.062 113.760 108.800 -0.169 0.000 2.168 25 G HA2 -0.354 3.616 3.960 0.017 0.000 0.263 25 G HA3 -0.354 3.616 3.960 0.017 0.000 0.263 25 G C 0.989 175.676 174.900 -0.356 0.000 0.977 25 G CA 0.673 45.616 45.100 -0.262 0.000 0.659 25 G HN 0.627 nan 8.290 nan 0.000 0.533 26 M N 0.936 120.340 119.600 -0.326 0.000 2.117 26 M HA 0.021 4.511 4.480 0.017 0.000 0.262 26 M C 0.074 175.973 176.300 -0.669 0.000 1.065 26 M CA 0.914 55.980 55.300 -0.389 0.000 1.114 26 M CB 0.555 32.995 32.600 -0.266 0.000 1.361 26 M HN -0.199 nan 8.290 nan 0.000 0.408 27 S N 1.180 116.451 115.700 -0.716 0.000 2.130 27 S HA 0.457 4.937 4.470 0.017 0.000 0.165 27 S C -1.870 172.059 174.600 -1.119 0.000 1.677 27 S CA -1.066 56.422 58.200 -1.187 0.000 1.227 27 S CB 0.356 63.142 63.200 -0.690 0.000 1.115 27 S HN 0.033 nan 8.310 nan 0.000 0.452 28 P HA 0.002 nan 4.420 nan 0.000 0.239 28 P C 0.257 177.365 177.300 -0.320 0.000 1.184 28 P CA 0.408 63.170 63.100 -0.563 0.000 0.760 28 P CB -0.283 31.185 31.700 -0.387 0.000 0.884 29 W N -1.298 119.965 121.300 -0.063 0.000 3.220 29 W HA 0.446 5.110 4.660 0.008 0.000 0.328 29 W C 0.520 177.045 176.519 0.009 0.000 1.205 29 W CA -0.655 56.664 57.345 -0.043 0.000 1.773 29 W CB -1.279 28.140 29.460 -0.068 0.000 1.086 29 W HN -0.184 nan 8.180 nan 0.000 0.622 30 Q N 2.302 122.120 119.800 0.030 0.000 2.271 30 Q HA 0.320 4.670 4.340 0.017 0.000 0.273 30 Q C -0.776 175.355 176.000 0.217 0.000 1.051 30 Q CA 0.211 56.081 55.803 0.111 0.000 0.901 30 Q CB 0.893 29.591 28.738 -0.068 0.000 1.174 30 Q HN 0.113 nan 8.270 nan 0.000 0.385 31 V N 5.648 125.723 119.914 0.269 0.000 2.628 31 V HA 0.460 4.590 4.120 0.017 0.000 0.306 31 V C -0.334 175.951 176.094 0.318 0.000 1.045 31 V CA -0.847 61.609 62.300 0.261 0.000 0.905 31 V CB 1.976 33.922 31.823 0.204 0.000 0.997 31 V HN 0.895 nan 8.190 nan 0.000 0.436 32 M N 5.189 124.922 119.600 0.221 0.000 2.167 32 M HA 0.545 5.035 4.480 0.017 0.000 0.333 32 M C -1.588 174.777 176.300 0.109 0.000 1.030 32 M CA -0.579 54.794 55.300 0.123 0.000 0.963 32 M CB 1.064 33.527 32.600 -0.230 0.000 1.589 32 M HN 0.503 nan 8.290 nan 0.000 0.431 33 L N 6.352 127.651 121.223 0.127 0.000 2.264 33 L HA 0.503 4.854 4.340 0.017 0.000 0.289 33 L C -0.904 176.051 176.870 0.140 0.000 1.044 33 L CA -0.436 54.472 54.840 0.112 0.000 0.807 33 L CB 0.732 42.837 42.059 0.077 0.000 1.192 33 L HN 0.665 nan 8.230 nan 0.000 0.425 34 F N 4.528 124.459 119.950 -0.032 0.000 2.588 34 F HA 0.761 5.298 4.527 0.017 0.000 0.314 34 F C -0.883 174.897 175.800 -0.033 0.000 1.069 34 F CA -0.885 57.086 58.000 -0.048 0.000 0.931 34 F CB 1.832 40.784 39.000 -0.080 0.000 1.260 34 F HN 0.365 nan 8.300 nan 0.000 0.465 35 R N 3.405 123.256 120.500 -1.082 0.000 2.535 35 R HA 0.284 4.634 4.340 0.017 0.000 0.274 35 R C -0.130 175.548 176.300 -1.036 0.000 1.090 35 R CA -0.703 54.813 56.100 -0.972 0.000 0.930 35 R CB 1.454 31.513 30.300 -0.402 0.000 1.223 35 R HN 0.725 nan 8.270 nan 0.000 0.441 36 K N 2.666 122.549 120.400 -0.862 0.000 2.487 36 K HA 0.126 4.456 4.320 0.017 0.000 0.192 36 K C -1.721 174.779 176.600 -0.165 0.000 1.027 36 K CA -0.221 55.864 56.287 -0.335 0.000 1.054 36 K CB -0.562 31.884 32.500 -0.090 0.000 0.824 36 K HN 0.411 nan 8.250 nan 0.000 0.510 37 P HA -0.023 nan 4.420 nan 0.000 0.262 37 P C 1.307 178.551 177.300 -0.093 0.000 1.182 37 P CA 0.037 63.094 63.100 -0.072 0.000 0.761 37 P CB 0.845 32.515 31.700 -0.051 0.000 0.795 38 Q N 4.657 124.414 119.800 -0.072 0.000 2.366 38 Q HA -0.210 4.140 4.340 0.017 0.000 0.214 38 Q C 1.207 177.179 176.000 -0.046 0.000 0.994 38 Q CA 1.638 57.407 55.803 -0.056 0.000 0.909 38 Q CB -0.087 28.651 28.738 -0.000 0.000 0.918 38 Q HN 0.401 nan 8.270 nan 0.000 0.436 39 E N -0.209 119.967 120.200 -0.040 0.000 2.474 39 E HA -0.186 4.174 4.350 0.017 0.000 0.207 39 E C -0.183 176.404 176.600 -0.022 0.000 1.087 39 E CA 0.388 56.775 56.400 -0.023 0.000 0.894 39 E CB -0.299 29.386 29.700 -0.025 0.000 0.827 39 E HN 0.218 nan 8.360 nan 0.000 0.575 40 L N 1.011 122.207 121.223 -0.044 0.000 2.362 40 L HA 0.498 4.848 4.340 0.017 0.000 0.275 40 L C -1.413 175.477 176.870 0.033 0.000 0.998 40 L CA -1.098 53.728 54.840 -0.024 0.000 0.820 40 L CB 2.001 44.021 42.059 -0.065 0.000 1.270 40 L HN 0.198 nan 8.230 nan 0.000 0.415 41 L N 5.380 126.638 121.223 0.058 0.000 2.614 41 L HA 0.722 5.072 4.340 0.017 0.000 0.264 41 L C -1.625 175.303 176.870 0.095 0.000 0.940 41 L CA -0.007 54.888 54.840 0.092 0.000 0.903 41 L CB 1.465 43.581 42.059 0.095 0.000 1.306 41 L HN 0.732 nan 8.230 nan 0.000 0.410 42 c N 2.065 120.732 118.600 0.112 0.000 3.311 42 c HA 0.919 5.499 4.570 0.017 0.000 0.325 42 c C 0.381 174.571 174.090 0.166 0.000 1.352 42 c CA -0.152 56.244 56.329 0.111 0.000 1.308 42 c CB 1.905 44.440 42.510 0.041 0.000 1.619 42 c HN 1.120 nan 8.230 nan 0.000 0.469 43 G N 0.270 109.174 108.800 0.174 0.000 2.552 43 G HA2 0.914 4.885 3.960 0.017 0.000 0.324 43 G HA3 0.914 4.885 3.960 0.017 0.000 0.324 43 G C -0.796 174.208 174.900 0.174 0.000 1.217 43 G CA 0.339 45.574 45.100 0.225 0.000 0.989 43 G HN 1.517 nan 8.290 nan 0.000 0.490 44 A N -0.930 122.010 122.820 0.200 0.000 2.557 44 A HA 0.846 5.176 4.320 0.017 0.000 0.292 44 A C -0.770 176.938 177.584 0.207 0.000 1.139 44 A CA -0.403 51.743 52.037 0.181 0.000 0.665 44 A CB 1.302 20.401 19.000 0.166 0.000 1.285 44 A HN 1.248 nan 8.150 nan 0.000 0.433 45 S N -0.841 114.980 115.700 0.203 0.000 2.536 45 S HA 0.614 5.094 4.470 0.017 0.000 0.287 45 S C -1.618 173.105 174.600 0.205 0.000 1.101 45 S CA -0.404 57.927 58.200 0.219 0.000 0.950 45 S CB 1.253 64.560 63.200 0.179 0.000 1.056 45 S HN 1.203 nan 8.310 nan 0.000 0.481 46 L N 6.097 127.449 121.223 0.215 0.000 2.260 46 L HA 0.555 4.905 4.340 0.017 0.000 0.289 46 L C 0.466 177.413 176.870 0.128 0.000 1.057 46 L CA 0.197 55.144 54.840 0.179 0.000 0.811 46 L CB 0.477 42.630 42.059 0.157 0.000 1.184 46 L HN 0.794 nan 8.230 nan 0.000 0.429 47 I N 1.047 121.701 120.570 0.140 0.000 4.181 47 I HA 0.398 4.578 4.170 0.017 0.000 0.331 47 I C 0.360 176.536 176.117 0.099 0.000 1.312 47 I CA 0.253 61.604 61.300 0.085 0.000 1.146 47 I CB 0.172 38.222 38.000 0.085 0.000 1.074 47 I HN 0.594 nan 8.210 nan 0.000 0.402 48 S N 0.591 116.406 115.700 0.192 0.000 2.727 48 S HA 0.225 4.706 4.470 0.017 0.000 0.278 48 S C -0.089 174.730 174.600 0.365 0.000 1.186 48 S CA 0.003 58.360 58.200 0.262 0.000 0.836 48 S CB 1.148 64.520 63.200 0.286 0.000 1.186 48 S HN 0.263 nan 8.310 nan 0.000 0.499 49 D N -0.251 120.385 120.400 0.394 0.000 2.363 49 D HA 0.033 4.683 4.640 0.017 0.000 0.220 49 D C 1.109 177.509 176.300 0.166 0.000 0.994 49 D CA 0.512 54.694 54.000 0.304 0.000 0.890 49 D CB -0.141 40.657 40.800 -0.004 0.000 0.906 49 D HN 0.534 nan 8.370 nan 0.000 0.530 50 R N -1.909 118.689 120.500 0.163 0.000 2.531 50 R HA 0.221 4.571 4.340 0.017 0.000 0.316 50 R C -0.845 175.359 176.300 -0.160 0.000 0.955 50 R CA -0.387 55.698 56.100 -0.026 0.000 1.120 50 R CB 0.680 30.914 30.300 -0.109 0.000 1.361 50 R HN 0.001 nan 8.270 nan 0.000 0.534 51 W N -0.011 121.343 121.300 0.090 0.000 2.785 51 W HA 0.503 5.171 4.660 0.014 0.000 0.333 51 W C -0.773 175.805 176.519 0.099 0.000 1.062 51 W CA -0.640 56.754 57.345 0.083 0.000 1.233 51 W CB 1.760 31.248 29.460 0.048 0.000 1.413 51 W HN -0.370 nan 8.180 nan 0.000 0.489 52 V N 4.243 124.373 119.914 0.360 0.000 2.680 52 V HA 0.520 4.650 4.120 0.017 0.000 0.309 52 V C -1.104 175.167 176.094 0.295 0.000 1.052 52 V CA -1.114 61.347 62.300 0.269 0.000 0.908 52 V CB 1.820 33.761 31.823 0.196 0.000 1.001 52 V HN 0.330 nan 8.190 nan 0.000 0.431 53 L N 3.547 124.915 121.223 0.241 0.000 2.341 53 L HA 0.876 5.226 4.340 0.017 0.000 0.278 53 L C -0.171 176.815 176.870 0.194 0.000 1.005 53 L CA 0.763 55.742 54.840 0.232 0.000 0.818 53 L CB 1.860 44.042 42.059 0.205 0.000 1.259 53 L HN 0.868 nan 8.230 nan 0.000 0.418 54 T N 2.780 117.440 114.554 0.177 0.000 2.647 54 T HA 0.856 5.216 4.350 0.017 0.000 0.295 54 T C -1.270 173.469 174.700 0.064 0.000 1.126 54 T CA 0.001 62.168 62.100 0.112 0.000 1.040 54 T CB 1.229 70.144 68.868 0.080 0.000 1.472 54 T HN 0.851 nan 8.240 nan 0.000 0.500 55 A N 0.460 123.253 122.820 -0.044 0.000 2.310 55 A HA 0.732 5.062 4.320 0.017 0.000 0.299 55 A C 1.482 178.921 177.584 -0.241 0.000 1.147 55 A CA 0.221 52.177 52.037 -0.136 0.000 0.818 55 A CB 0.356 19.213 19.000 -0.238 0.000 1.096 55 A HN 1.183 nan 8.150 nan 0.000 0.495 56 A N 1.172 123.817 122.820 -0.291 0.000 1.978 56 A HA -0.184 4.146 4.320 0.017 0.000 0.220 56 A C 1.758 179.139 177.584 -0.339 0.000 1.170 56 A CA 1.879 53.693 52.037 -0.371 0.000 0.636 56 A CB -1.028 17.554 19.000 -0.696 0.000 0.810 56 A HN 1.085 nan 8.150 nan 0.000 0.448 57 H N -2.155 116.697 119.070 -0.363 0.000 2.546 57 H HA -0.021 4.546 4.556 0.017 0.000 0.277 57 H C 1.606 176.902 175.328 -0.053 0.000 1.004 57 H CA 1.237 57.211 56.048 -0.123 0.000 1.231 57 H CB -0.732 29.036 29.762 0.010 0.000 1.382 57 H HN 0.420 nan 8.280 nan 0.000 0.580 58 c N 0.876 119.269 118.600 -0.345 0.000 2.539 58 c HA 0.165 4.745 4.570 0.017 0.000 0.268 58 c C 0.928 174.968 174.090 -0.083 0.000 1.395 58 c CA -0.584 55.631 56.329 -0.190 0.000 1.757 58 c CB -0.840 41.547 42.510 -0.205 0.000 1.851 58 c HN 0.093 nan 8.230 nan 0.000 0.545 59 L N -0.522 120.657 121.223 -0.073 0.000 2.347 59 L HA 0.244 4.594 4.340 0.017 0.000 0.268 59 L C 1.478 178.329 176.870 -0.031 0.000 1.019 59 L CA -0.530 54.287 54.840 -0.039 0.000 0.806 59 L CB 0.409 42.457 42.059 -0.018 0.000 1.339 59 L HN -0.600 nan 8.230 nan 0.000 0.463 60 T N 0.470 115.016 114.554 -0.014 0.000 3.388 60 T HA -0.241 4.119 4.350 0.017 0.000 0.228 60 T C 0.527 175.210 174.700 -0.028 0.000 1.054 60 T CA 1.420 63.508 62.100 -0.020 0.000 1.179 60 T CB -0.150 68.704 68.868 -0.023 0.000 0.831 60 T HN 0.233 nan 8.240 nan 0.000 0.547 61 E N 1.463 121.645 120.200 -0.029 0.000 2.708 61 E HA -0.114 4.246 4.350 0.017 0.000 0.150 61 E C -0.568 176.008 176.600 -0.041 0.000 1.853 61 E CA -0.044 56.336 56.400 -0.033 0.000 0.643 61 E CB -0.273 29.413 29.700 -0.024 0.000 1.078 61 E HN 0.613 nan 8.360 nan 0.000 0.345 62 N N 0.486 119.159 118.700 -0.045 0.000 3.428 62 N HA -0.014 4.736 4.740 0.017 0.000 0.332 62 N C -0.366 175.110 175.510 -0.056 0.000 1.452 62 N CA -0.371 52.651 53.050 -0.047 0.000 0.865 62 N CB 0.580 39.040 38.487 -0.045 0.000 1.871 62 N HN 0.044 nan 8.380 nan 0.000 0.474 63 D N -0.790 119.577 120.400 -0.056 0.000 2.839 63 D HA -0.077 4.573 4.640 0.017 0.000 0.194 63 D C -0.762 175.481 176.300 -0.095 0.000 0.988 63 D CA 0.815 54.774 54.000 -0.068 0.000 1.009 63 D CB -0.557 40.199 40.800 -0.074 0.000 1.067 63 D HN -0.095 nan 8.370 nan 0.000 0.444 64 L N 0.242 121.416 121.223 -0.082 0.000 2.375 64 L HA 0.590 4.940 4.340 0.017 0.000 0.271 64 L C 0.599 177.448 176.870 -0.035 0.000 1.107 64 L CA -0.825 53.960 54.840 -0.092 0.000 0.806 64 L CB 0.922 42.944 42.059 -0.061 0.000 1.146 64 L HN -0.011 nan 8.230 nan 0.000 0.447 65 L N 2.691 123.915 121.223 0.002 0.000 2.329 65 L HA 0.548 4.898 4.340 0.017 0.000 0.279 65 L C -0.576 176.380 176.870 0.143 0.000 1.014 65 L CA -0.874 54.035 54.840 0.116 0.000 0.814 65 L CB 2.277 44.506 42.059 0.284 0.000 1.257 65 L HN 0.327 nan 8.230 nan 0.000 0.424 66 V N 3.682 123.662 119.914 0.109 0.000 2.328 66 V HA 0.363 4.493 4.120 0.017 0.000 0.278 66 V C -0.002 176.150 176.094 0.097 0.000 1.021 66 V CA -0.529 61.833 62.300 0.103 0.000 0.838 66 V CB 1.191 33.066 31.823 0.086 0.000 0.999 66 V HN 0.677 nan 8.190 nan 0.000 0.447 67 R N 5.894 126.442 120.500 0.080 0.000 2.215 67 R HA 0.633 4.983 4.340 0.017 0.000 0.336 67 R C -0.865 175.469 176.300 0.057 0.000 0.996 67 R CA -0.322 55.799 56.100 0.035 0.000 0.847 67 R CB 1.226 31.491 30.300 -0.058 0.000 1.127 67 R HN 0.594 nan 8.270 nan 0.000 0.465 68 I N 0.819 121.437 120.570 0.079 0.000 2.460 68 I HA 0.428 4.608 4.170 0.017 0.000 0.298 68 I C 1.109 177.284 176.117 0.097 0.000 0.989 68 I CA -0.410 60.958 61.300 0.113 0.000 1.173 68 I CB 1.908 39.986 38.000 0.130 0.000 1.338 68 I HN 0.876 nan 8.210 nan 0.000 0.456 69 G N 3.602 112.476 108.800 0.124 0.000 2.159 69 G HA2 -0.203 3.768 3.960 0.017 0.000 0.227 69 G HA3 -0.203 3.768 3.960 0.017 0.000 0.227 69 G C 0.147 175.107 174.900 0.100 0.000 0.986 69 G CA -0.493 44.678 45.100 0.118 0.000 0.651 69 G HN 0.586 nan 8.290 nan 0.000 0.523 70 K N -0.561 119.928 120.400 0.148 0.000 2.126 70 K HA 0.531 4.861 4.320 0.017 0.000 0.257 70 K C 0.852 177.691 176.600 0.397 0.000 1.007 70 K CA -0.385 56.008 56.287 0.177 0.000 0.928 70 K CB 1.131 33.661 32.500 0.049 0.000 1.013 70 K HN 0.348 nan 8.250 nan 0.000 0.473 71 H N -0.373 118.833 119.070 0.226 0.000 2.067 71 H HA 0.066 4.633 4.556 0.018 0.000 0.220 71 H C 0.106 175.652 175.328 0.362 0.000 0.883 71 H CA 0.006 56.194 56.048 0.234 0.000 1.042 71 H CB 0.939 30.745 29.762 0.073 0.000 1.305 71 H HN 0.525 nan 8.280 nan 0.000 0.430 72 S N 1.080 116.846 115.700 0.110 0.000 2.549 72 S HA 0.082 4.562 4.470 0.017 0.000 0.279 72 S C 1.293 175.877 174.600 -0.027 0.000 1.321 72 S CA -0.322 57.898 58.200 0.034 0.000 1.054 72 S CB 1.273 64.473 63.200 0.000 0.000 0.899 72 S HN 0.484 nan 8.310 nan 0.000 0.497 73 R N 2.168 122.632 120.500 -0.060 0.000 2.062 73 R HA -0.073 4.277 4.340 0.017 0.000 0.226 73 R C 1.624 177.730 176.300 -0.322 0.000 1.125 73 R CA 0.898 56.765 56.100 -0.387 0.000 0.966 73 R CB -0.170 30.042 30.300 -0.146 0.000 0.861 73 R HN 0.551 nan 8.270 nan 0.000 0.433 74 T N -0.479 113.976 114.554 -0.166 0.000 2.939 74 T HA 0.120 4.480 4.350 0.017 0.000 0.254 74 T C 1.411 176.043 174.700 -0.114 0.000 1.041 74 T CA -0.420 61.600 62.100 -0.135 0.000 1.142 74 T CB -0.081 68.744 68.868 -0.071 0.000 0.874 74 T HN -0.167 nan 8.240 nan 0.000 0.452 75 R N 0.022 120.472 120.500 -0.083 0.000 2.539 75 R HA 0.175 4.525 4.340 0.017 0.000 0.275 75 R C 0.264 176.529 176.300 -0.058 0.000 1.077 75 R CA -0.430 55.640 56.100 -0.049 0.000 1.097 75 R CB 0.575 30.854 30.300 -0.035 0.000 1.018 75 R HN 0.055 nan 8.270 nan 0.000 0.483 76 Y N 2.896 123.127 120.300 -0.114 0.000 2.488 76 Y HA 0.261 4.822 4.550 0.018 0.000 0.385 76 Y C 0.719 176.564 175.900 -0.093 0.000 1.371 76 Y CA 0.030 58.058 58.100 -0.119 0.000 1.712 76 Y CB 0.700 39.096 38.460 -0.107 0.000 1.715 76 Y HN 0.659 nan 8.280 nan 0.000 0.607 77 R N -0.444 119.619 120.500 -0.728 0.000 4.494 77 R HA 0.202 4.552 4.340 0.017 0.000 0.124 77 R C 0.818 177.006 176.300 -0.188 0.000 1.588 77 R CA -0.367 55.544 56.100 -0.315 0.000 1.083 77 R CB 0.475 30.784 30.300 0.014 0.000 1.313 77 R HN 0.104 nan 8.270 nan 0.000 0.426 78 N N 1.286 119.899 118.700 -0.145 0.000 2.434 78 N HA 0.128 4.878 4.740 0.017 0.000 0.196 78 N C 0.906 176.321 175.510 -0.158 0.000 1.183 78 N CA 0.321 53.310 53.050 -0.102 0.000 0.849 78 N CB 0.486 38.935 38.487 -0.063 0.000 0.992 78 N HN 0.328 nan 8.380 nan 0.000 0.460 79 I N -0.043 120.366 120.570 -0.267 0.000 3.570 79 I HA 0.003 4.183 4.170 0.017 0.000 0.270 79 I C 0.976 176.971 176.117 -0.204 0.000 1.162 79 I CA 0.022 61.105 61.300 -0.362 0.000 1.413 79 I CB 0.239 37.875 38.000 -0.607 0.000 1.437 79 I HN 0.041 nan 8.210 nan 0.000 0.457 80 E N 2.945 123.006 120.200 -0.232 0.000 2.283 80 E HA 0.428 4.788 4.350 0.017 0.000 0.267 80 E C -0.904 175.667 176.600 -0.047 0.000 1.045 80 E CA -0.630 55.693 56.400 -0.129 0.000 0.884 80 E CB 1.280 30.871 29.700 -0.181 0.000 1.106 80 E HN 0.095 nan 8.360 nan 0.000 0.408 81 K N 2.103 122.515 120.400 0.020 0.000 2.427 81 K HA 0.464 4.794 4.320 0.017 0.000 0.252 81 K C -0.884 175.758 176.600 0.069 0.000 0.931 81 K CA -0.602 55.720 56.287 0.059 0.000 0.793 81 K CB 1.932 34.474 32.500 0.071 0.000 1.211 81 K HN 0.476 nan 8.250 nan 0.000 0.426 82 I N 1.320 121.938 120.570 0.081 0.000 2.404 82 I HA 0.286 4.466 4.170 0.017 0.000 0.293 82 I C -0.172 175.984 176.117 0.066 0.000 0.992 82 I CA -0.474 60.874 61.300 0.079 0.000 1.149 82 I CB 1.937 39.991 38.000 0.091 0.000 1.315 82 I HN 0.502 nan 8.210 nan 0.000 0.446 83 S N 6.426 122.164 115.700 0.064 0.000 2.634 83 S HA 0.698 5.178 4.470 0.017 0.000 0.296 83 S C -0.580 174.041 174.600 0.035 0.000 1.104 83 S CA -0.804 57.422 58.200 0.044 0.000 0.920 83 S CB 1.543 64.767 63.200 0.041 0.000 1.111 83 S HN 0.441 nan 8.310 nan 0.000 0.493 84 M N 2.830 122.439 119.600 0.014 0.000 2.478 84 M HA 0.456 4.946 4.480 0.017 0.000 0.327 84 M C -0.993 175.297 176.300 -0.016 0.000 1.187 84 M CA -0.569 54.732 55.300 0.001 0.000 1.022 84 M CB 1.152 33.748 32.600 -0.008 0.000 1.629 84 M HN 0.485 nan 8.290 nan 0.000 0.461 85 L N 1.260 122.468 121.223 -0.024 0.000 2.289 85 L HA 0.252 4.602 4.340 0.017 0.000 0.285 85 L C 1.354 178.187 176.870 -0.061 0.000 1.049 85 L CA -0.117 54.697 54.840 -0.043 0.000 0.804 85 L CB 1.160 43.200 42.059 -0.033 0.000 1.195 85 L HN 0.844 nan 8.230 nan 0.000 0.428 86 E N 2.223 122.372 120.200 -0.086 0.000 2.060 86 E HA -0.051 4.309 4.350 0.017 0.000 0.189 86 E C 0.123 176.668 176.600 -0.092 0.000 0.974 86 E CA 0.899 57.249 56.400 -0.083 0.000 0.808 86 E CB 0.612 30.253 29.700 -0.098 0.000 0.768 86 E HN 0.413 nan 8.360 nan 0.000 0.453 87 K N -0.236 120.093 120.400 -0.118 0.000 2.536 87 K HA 0.483 4.813 4.320 0.017 0.000 0.269 87 K C -1.692 174.759 176.600 -0.249 0.000 0.965 87 K CA -0.511 55.650 56.287 -0.211 0.000 0.860 87 K CB 1.681 34.048 32.500 -0.222 0.000 1.423 87 K HN -0.007 nan 8.250 nan 0.000 0.438 88 I N 3.269 123.598 120.570 -0.401 0.000 2.498 88 I HA 0.386 4.566 4.170 0.017 0.000 0.290 88 I C -1.248 174.633 176.117 -0.393 0.000 1.032 88 I CA -0.872 60.305 61.300 -0.204 0.000 1.073 88 I CB 1.461 39.414 38.000 -0.078 0.000 1.251 88 I HN 0.534 nan 8.210 nan 0.000 0.426 89 Y N 6.449 126.892 120.300 0.238 0.000 2.363 89 Y HA 0.527 5.087 4.550 0.017 0.000 0.325 89 Y C -0.121 176.020 175.900 0.402 0.000 0.984 89 Y CA -0.594 57.690 58.100 0.307 0.000 1.248 89 Y CB 1.140 39.787 38.460 0.312 0.000 1.116 89 Y HN 0.284 nan 8.280 nan 0.000 0.470 90 I N 3.323 124.127 120.570 0.390 0.000 2.385 90 I HA 0.148 4.328 4.170 0.017 0.000 0.294 90 I C 0.368 176.624 176.117 0.231 0.000 0.988 90 I CA -0.945 60.525 61.300 0.283 0.000 1.265 90 I CB 0.901 39.013 38.000 0.187 0.000 1.388 90 I HN 0.605 nan 8.210 nan 0.000 0.480 91 H N 8.920 127.921 119.070 -0.115 0.000 3.145 91 H HA 0.021 4.587 4.556 0.016 0.000 0.288 91 H C -1.554 173.727 175.328 -0.079 0.000 0.969 91 H CA -1.214 54.560 56.048 -0.455 0.000 1.444 91 H CB 1.004 30.330 29.762 -0.727 0.000 1.500 91 H HN 0.355 nan 8.280 nan 0.000 0.552 92 P HA -0.130 nan 4.420 nan 0.000 0.229 92 P C 0.689 178.101 177.300 0.186 0.000 1.150 92 P CA 0.873 64.042 63.100 0.115 0.000 0.765 92 P CB 0.425 32.166 31.700 0.068 0.000 0.783 93 R N -1.406 119.322 120.500 0.379 0.000 2.543 93 R HA 0.134 4.485 4.340 0.017 0.000 0.323 93 R C -0.029 176.298 176.300 0.044 0.000 1.002 93 R CA -0.957 55.237 56.100 0.156 0.000 1.106 93 R CB -0.376 29.979 30.300 0.093 0.000 1.280 93 R HN -0.086 nan 8.270 nan 0.000 0.549 94 Y N 1.534 121.851 120.300 0.028 0.000 2.620 94 Y HA -0.065 4.496 4.550 0.017 0.000 0.330 94 Y C -0.651 175.242 175.900 -0.011 0.000 1.186 94 Y CA -1.517 56.585 58.100 0.003 0.000 1.467 94 Y CB 0.246 38.771 38.460 0.108 0.000 1.262 94 Y HN -0.403 nan 8.280 nan 0.000 0.550 95 N N 7.380 125.598 118.700 -0.804 0.000 2.573 95 N HA 0.106 4.856 4.740 0.017 0.000 0.262 95 N C -0.711 174.278 175.510 -0.868 0.000 1.029 95 N CA -0.670 51.887 53.050 -0.821 0.000 0.882 95 N CB 0.530 38.720 38.487 -0.495 0.000 1.204 95 N HN 0.720 nan 8.380 nan 0.000 0.519 96 W N 2.774 123.613 121.300 -0.767 0.000 3.435 96 W HA 0.169 4.838 4.660 0.016 0.000 0.303 96 W C 0.546 176.893 176.519 -0.286 0.000 1.297 96 W CA -0.290 56.784 57.345 -0.451 0.000 1.638 96 W CB -1.457 27.878 29.460 -0.208 0.000 1.015 96 W HN 0.764 nan 8.180 nan 0.000 0.760 97 E N 1.929 121.943 120.200 -0.309 0.000 3.213 97 E HA -0.426 3.934 4.350 0.017 0.000 0.374 97 E C 1.211 177.655 176.600 -0.260 0.000 1.500 97 E CA 2.626 58.856 56.400 -0.284 0.000 1.497 97 E CB -1.304 28.194 29.700 -0.336 0.000 1.692 97 E HN 0.302 nan 8.360 nan 0.000 0.494 98 N N 1.915 120.463 118.700 -0.252 0.000 2.412 98 N HA 0.088 4.838 4.740 0.017 0.000 0.184 98 N C 1.087 176.457 175.510 -0.233 0.000 1.101 98 N CA 1.124 54.044 53.050 -0.216 0.000 0.881 98 N CB -0.052 38.345 38.487 -0.150 0.000 0.969 98 N HN 0.553 nan 8.380 nan 0.000 0.459 99 L N -0.655 120.407 121.223 -0.268 0.000 4.001 99 L HA -0.265 4.085 4.340 0.017 0.000 0.413 99 L C -0.572 176.321 176.870 0.038 0.000 1.185 99 L CA 0.667 55.405 54.840 -0.170 0.000 0.963 99 L CB -1.962 39.864 42.059 -0.388 0.000 1.976 99 L HN 0.292 nan 8.230 nan 0.000 0.939 100 D N 0.393 120.774 120.400 -0.033 0.000 2.302 100 D HA 0.429 5.079 4.640 0.017 0.000 0.248 100 D C 0.788 177.129 176.300 0.069 0.000 1.094 100 D CA -0.025 53.990 54.000 0.025 0.000 0.897 100 D CB 0.546 41.312 40.800 -0.056 0.000 1.200 100 D HN 0.151 nan 8.370 nan 0.000 0.429 101 R N 1.587 122.106 120.500 0.031 0.000 3.332 101 R HA -0.176 4.174 4.340 0.017 0.000 0.263 101 R C -0.911 175.437 176.300 0.079 0.000 1.053 101 R CA 0.455 56.490 56.100 -0.108 0.000 0.705 101 R CB -1.470 28.515 30.300 -0.525 0.000 1.166 101 R HN 0.452 nan 8.270 nan 0.000 0.427 102 D N 1.331 121.840 120.400 0.182 0.000 2.545 102 D HA 0.251 4.901 4.640 0.017 0.000 0.227 102 D C -0.219 176.068 176.300 -0.022 0.000 1.150 102 D CA 0.273 54.290 54.000 0.029 0.000 1.046 102 D CB 0.094 41.022 40.800 0.213 0.000 1.098 102 D HN 0.391 nan 8.370 nan 0.000 0.502 103 I N 1.021 121.552 120.570 -0.065 0.000 2.802 103 I HA 0.647 4.827 4.170 0.017 0.000 0.298 103 I C -1.806 174.353 176.117 0.071 0.000 1.176 103 I CA -0.663 60.660 61.300 0.037 0.000 1.025 103 I CB 1.870 39.931 38.000 0.101 0.000 1.243 103 I HN 0.258 nan 8.210 nan 0.000 0.424 104 A N 7.322 130.272 122.820 0.216 0.000 2.517 104 A HA 0.726 5.056 4.320 0.017 0.000 0.297 104 A C -1.984 175.845 177.584 0.408 0.000 1.050 104 A CA -0.452 51.785 52.037 0.333 0.000 0.694 104 A CB 1.459 20.561 19.000 0.169 0.000 1.277 104 A HN 0.627 nan 8.150 nan 0.000 0.400 105 L N 1.874 123.420 121.223 0.539 0.000 2.334 105 L HA 0.746 5.096 4.340 0.017 0.000 0.272 105 L C -0.269 176.942 176.870 0.568 0.000 1.020 105 L CA -0.479 54.668 54.840 0.513 0.000 0.812 105 L CB 1.897 44.201 42.059 0.409 0.000 1.264 105 L HN 0.760 nan 8.230 nan 0.000 0.439 106 M N 2.594 122.497 119.600 0.505 0.000 2.267 106 M HA 0.365 4.855 4.480 0.017 0.000 0.289 106 M C -0.977 175.344 176.300 0.035 0.000 1.043 106 M CA -0.580 54.886 55.300 0.276 0.000 0.928 106 M CB 2.448 35.142 32.600 0.158 0.000 1.613 106 M HN 0.324 nan 8.290 nan 0.000 0.450 107 K N 3.620 123.859 120.400 -0.269 0.000 2.248 107 K HA 0.575 4.905 4.320 0.017 0.000 0.281 107 K C -1.081 175.308 176.600 -0.351 0.000 1.054 107 K CA -0.375 55.457 56.287 -0.758 0.000 0.903 107 K CB 0.814 32.829 32.500 -0.809 0.000 1.077 107 K HN 0.689 nan 8.250 nan 0.000 0.474 108 L N 4.717 125.762 121.223 -0.297 0.000 2.417 108 L HA 0.098 4.448 4.340 0.017 0.000 0.268 108 L C 1.582 178.372 176.870 -0.134 0.000 1.158 108 L CA -0.664 54.093 54.840 -0.140 0.000 0.819 108 L CB 0.610 42.627 42.059 -0.070 0.000 1.112 108 L HN 0.674 nan 8.230 nan 0.000 0.458 109 K N 1.727 122.079 120.400 -0.079 0.000 2.015 109 K HA -0.121 4.209 4.320 0.017 0.000 0.216 109 K C 0.912 177.477 176.600 -0.059 0.000 1.052 109 K CA 1.432 57.681 56.287 -0.062 0.000 0.937 109 K CB 0.088 32.566 32.500 -0.036 0.000 0.719 109 K HN 0.547 nan 8.250 nan 0.000 0.446 110 K N 0.128 120.501 120.400 -0.045 0.000 2.426 110 K HA 0.433 4.763 4.320 0.017 0.000 0.251 110 K C -2.764 173.816 176.600 -0.034 0.000 0.941 110 K CA -2.073 54.191 56.287 -0.038 0.000 0.808 110 K CB 1.739 34.225 32.500 -0.024 0.000 1.265 110 K HN -0.425 nan 8.250 nan 0.000 0.432 111 P HA -0.103 nan 4.420 nan 0.000 0.265 111 P C 0.089 177.375 177.300 -0.023 0.000 1.193 111 P CA -0.409 62.674 63.100 -0.028 0.000 0.765 111 P CB 1.019 32.692 31.700 -0.045 0.000 0.823 112 V N 2.516 122.439 119.914 0.015 0.000 3.264 112 V HA 0.521 4.651 4.120 0.017 0.000 0.304 112 V C -0.138 175.919 176.094 -0.062 0.000 1.086 112 V CA -0.268 62.058 62.300 0.043 0.000 1.090 112 V CB 0.897 32.811 31.823 0.151 0.000 1.112 112 V HN 0.785 nan 8.190 nan 0.000 0.472 113 A N 4.175 126.982 122.820 -0.022 0.000 2.304 113 A HA 0.758 5.088 4.320 0.017 0.000 0.314 113 A C -0.703 176.928 177.584 0.077 0.000 1.187 113 A CA -0.579 51.386 52.037 -0.119 0.000 0.810 113 A CB 0.415 19.384 19.000 -0.051 0.000 1.183 113 A HN 0.647 nan 8.150 nan 0.000 0.487 114 F N 1.656 121.647 119.950 0.068 0.000 2.485 114 F HA 0.536 5.066 4.527 0.006 0.000 0.327 114 F C 1.387 177.250 175.800 0.105 0.000 1.203 114 F CA 0.095 58.154 58.000 0.098 0.000 1.295 114 F CB 0.504 39.577 39.000 0.122 0.000 1.191 114 F HN 0.783 nan 8.300 nan 0.000 0.588 115 S N -1.115 114.787 115.700 0.337 0.000 2.724 115 S HA 0.298 4.778 4.470 0.017 0.000 0.278 115 S C -0.031 174.606 174.600 0.062 0.000 1.190 115 S CA -0.760 57.555 58.200 0.191 0.000 0.860 115 S CB 1.063 64.393 63.200 0.216 0.000 1.206 115 S HN 0.305 nan 8.310 nan 0.000 0.507 116 D N 0.149 120.477 120.400 -0.121 0.000 2.221 116 D HA 0.021 4.671 4.640 0.017 0.000 0.204 116 D C 0.964 176.896 176.300 -0.614 0.000 0.982 116 D CA 1.673 55.402 54.000 -0.451 0.000 0.857 116 D CB -0.353 40.005 40.800 -0.738 0.000 0.934 116 D HN 0.599 nan 8.370 nan 0.000 0.475 117 Y N -0.578 119.707 120.300 -0.025 0.000 2.481 117 Y HA 0.331 4.896 4.550 0.024 0.000 0.258 117 Y C 0.815 176.694 175.900 -0.034 0.000 1.103 117 Y CA -0.129 57.941 58.100 -0.052 0.000 1.287 117 Y CB 0.636 39.074 38.460 -0.037 0.000 1.108 117 Y HN -0.175 nan 8.280 nan 0.000 0.529 118 I N 0.212 120.866 120.570 0.139 0.000 2.418 118 I HA 0.401 4.581 4.170 0.017 0.000 0.287 118 I C -1.236 174.925 176.117 0.072 0.000 1.008 118 I CA -0.620 60.756 61.300 0.127 0.000 1.104 118 I CB 1.695 39.830 38.000 0.225 0.000 1.264 118 I HN 0.021 nan 8.210 nan 0.000 0.438 119 H N 6.738 125.697 119.070 -0.184 0.000 3.151 119 H HA 0.314 4.880 4.556 0.017 0.000 0.333 119 H C -2.932 172.304 175.328 -0.153 0.000 1.093 119 H CA -0.791 55.036 56.048 -0.368 0.000 1.342 119 H CB 2.853 32.508 29.762 -0.177 0.000 1.983 119 H HN 0.243 nan 8.280 nan 0.000 0.503 120 P HA 0.113 nan 4.420 nan 0.000 0.275 120 P C -0.505 176.758 177.300 -0.062 0.000 1.228 120 P CA -0.334 62.623 63.100 -0.239 0.000 0.786 120 P CB 1.450 32.940 31.700 -0.351 0.000 0.927 121 V N 0.804 120.620 119.914 -0.165 0.000 2.904 121 V HA 0.347 4.477 4.120 0.017 0.000 0.305 121 V C 0.554 176.449 176.094 -0.332 0.000 1.067 121 V CA -0.660 61.307 62.300 -0.555 0.000 1.044 121 V CB 0.352 31.712 31.823 -0.771 0.000 1.050 121 V HN 0.584 nan 8.190 nan 0.000 0.475 122 C N 2.994 122.047 119.300 -0.411 0.000 2.459 122 C HA 0.597 5.067 4.460 0.017 0.000 0.374 122 C C 0.367 175.305 174.990 -0.087 0.000 1.241 122 C CA -0.614 58.230 59.018 -0.290 0.000 2.352 122 C CB 0.091 27.444 27.740 -0.646 0.000 2.490 122 C HN 0.784 nan 8.230 nan 0.000 0.583 123 L N 4.631 125.900 121.223 0.076 0.000 2.325 123 L HA 0.405 4.755 4.340 0.017 0.000 0.279 123 L C -1.810 175.254 176.870 0.324 0.000 1.054 123 L CA -1.407 53.536 54.840 0.172 0.000 0.804 123 L CB 1.253 43.383 42.059 0.119 0.000 1.200 123 L HN 0.468 nan 8.230 nan 0.000 0.436 124 P HA 0.032 nan 4.420 nan 0.000 0.268 124 P C -1.539 175.874 177.300 0.188 0.000 1.205 124 P CA -0.168 63.040 63.100 0.180 0.000 0.771 124 P CB 0.824 32.602 31.700 0.129 0.000 0.858 125 D N 2.043 122.435 120.400 -0.014 0.000 2.299 125 D HA 0.193 4.843 4.640 0.017 0.000 0.243 125 D C 1.057 177.230 176.300 -0.211 0.000 0.982 125 D CA -0.872 53.154 54.000 0.043 0.000 0.924 125 D CB 1.687 42.501 40.800 0.023 0.000 1.238 125 D HN 0.004 nan 8.370 nan 0.000 0.484 126 R N 0.801 121.240 120.500 -0.102 0.000 2.224 126 R HA -0.320 4.030 4.340 0.017 0.000 0.255 126 R C 1.829 177.902 176.300 -0.379 0.000 1.130 126 R CA 2.692 58.606 56.100 -0.310 0.000 0.957 126 R CB -0.718 29.578 30.300 -0.007 0.000 0.907 126 R HN 0.635 nan 8.270 nan 0.000 0.446 127 E N -0.396 119.661 120.200 -0.237 0.000 2.023 127 E HA -0.079 4.282 4.350 0.017 0.000 0.196 127 E C -0.121 176.302 176.600 -0.295 0.000 1.003 127 E CA 1.711 57.980 56.400 -0.219 0.000 0.809 127 E CB -0.380 29.226 29.700 -0.157 0.000 0.755 127 E HN 0.354 nan 8.360 nan 0.000 0.449 128 T N 1.776 116.103 114.554 -0.378 0.000 2.831 128 T HA 0.120 4.480 4.350 0.017 0.000 0.291 128 T C 0.954 175.413 174.700 -0.402 0.000 0.981 128 T CA 0.945 62.764 62.100 -0.468 0.000 1.174 128 T CB 0.079 68.491 68.868 -0.760 0.000 0.929 128 T HN 0.369 nan 8.240 nan 0.000 0.532 129 L N 0.270 121.440 121.223 -0.089 0.000 2.614 129 L HA -0.245 4.105 4.340 0.017 0.000 0.448 129 L C 0.060 176.877 176.870 -0.088 0.000 0.707 129 L CA 0.681 55.522 54.840 0.001 0.000 3.083 129 L CB -0.821 41.215 42.059 -0.038 0.000 0.738 129 L HN 0.102 nan 8.230 nan 0.000 0.734 130 L N 2.950 124.044 121.223 -0.215 0.000 2.415 130 L HA 0.110 4.460 4.340 0.017 0.000 0.269 130 L C -0.349 176.314 176.870 -0.345 0.000 1.244 130 L CA 0.185 54.846 54.840 -0.299 0.000 1.113 130 L CB -0.374 41.493 42.059 -0.321 0.000 1.352 130 L HN -0.131 nan 8.230 nan 0.000 0.433 131 Q N 1.735 121.258 119.800 -0.461 0.000 2.331 131 Q HA 0.538 4.888 4.340 0.017 0.000 0.272 131 Q C -0.449 175.272 176.000 -0.465 0.000 1.062 131 Q CA -0.910 54.535 55.803 -0.596 0.000 0.806 131 Q CB 2.686 30.768 28.738 -1.094 0.000 1.312 131 Q HN 0.542 nan 8.270 nan 0.000 0.431 132 A N 0.788 123.426 122.820 -0.303 0.000 2.566 132 A HA 0.389 4.719 4.320 0.017 0.000 0.245 132 A C 1.224 178.753 177.584 -0.090 0.000 1.056 132 A CA 1.401 53.333 52.037 -0.175 0.000 0.757 132 A CB -0.701 18.215 19.000 -0.139 0.000 0.979 132 A HN 1.101 nan 8.150 nan 0.000 0.508 133 G N 0.995 109.789 108.800 -0.010 0.000 2.234 133 G HA2 -0.217 3.753 3.960 0.017 0.000 0.235 133 G HA3 -0.217 3.753 3.960 0.017 0.000 0.235 133 G C 0.035 175.065 174.900 0.216 0.000 0.997 133 G CA 0.259 45.412 45.100 0.088 0.000 0.623 133 G HN 0.763 nan 8.290 nan 0.000 0.514 134 Y N 2.279 122.540 120.300 -0.066 0.000 2.377 134 Y HA 0.528 5.088 4.550 0.017 0.000 0.330 134 Y C 1.178 177.055 175.900 -0.038 0.000 1.108 134 Y CA -0.809 57.256 58.100 -0.058 0.000 1.308 134 Y CB 0.699 39.113 38.460 -0.077 0.000 1.216 134 Y HN 0.097 nan 8.280 nan 0.000 0.518 135 K N 2.036 122.482 120.400 0.077 0.000 2.174 135 K HA 0.610 4.940 4.320 0.017 0.000 0.275 135 K C 0.348 176.950 176.600 0.004 0.000 1.015 135 K CA -0.438 55.871 56.287 0.038 0.000 0.933 135 K CB 1.128 33.632 32.500 0.007 0.000 1.025 135 K HN 0.869 nan 8.250 nan 0.000 0.463 136 G N 1.256 110.019 108.800 -0.061 0.000 2.630 136 G HA2 0.508 4.478 3.960 0.017 0.000 0.296 136 G HA3 0.508 4.478 3.960 0.017 0.000 0.296 136 G C -1.395 173.196 174.900 -0.514 0.000 1.285 136 G CA -0.679 44.124 45.100 -0.496 0.000 0.958 136 G HN 0.499 nan 8.290 nan 0.000 0.479 137 R N -0.347 119.818 120.500 -0.559 0.000 2.562 137 R HA 0.648 4.998 4.340 0.017 0.000 0.298 137 R C -1.438 174.683 176.300 -0.299 0.000 0.961 137 R CA -0.447 55.493 56.100 -0.266 0.000 0.881 137 R CB 2.032 32.302 30.300 -0.050 0.000 1.159 137 R HN 0.310 nan 8.270 nan 0.000 0.450 138 V N 3.333 123.191 119.914 -0.094 0.000 2.540 138 V HA 0.465 4.596 4.120 0.017 0.000 0.302 138 V C -0.391 175.711 176.094 0.014 0.000 1.035 138 V CA -0.648 61.683 62.300 0.052 0.000 0.873 138 V CB 1.966 33.924 31.823 0.225 0.000 0.992 138 V HN 0.997 nan 8.190 nan 0.000 0.428 139 T N 0.925 115.477 114.554 -0.004 0.000 2.907 139 T HA 0.968 5.328 4.350 0.017 0.000 0.292 139 T C -0.095 174.524 174.700 -0.135 0.000 1.043 139 T CA -0.456 61.575 62.100 -0.114 0.000 1.003 139 T CB 2.209 70.967 68.868 -0.184 0.000 1.084 139 T HN 1.302 nan 8.240 nan 0.000 0.483 140 G N -0.337 108.301 108.800 -0.270 0.000 2.356 140 G HA2 0.430 4.400 3.960 0.017 0.000 0.294 140 G HA3 0.430 4.400 3.960 0.017 0.000 0.294 140 G C -1.240 173.489 174.900 -0.287 0.000 1.423 140 G CA -0.828 44.138 45.100 -0.222 0.000 0.806 140 G HN 0.659 nan 8.290 nan 0.000 0.527 141 W N 1.199 122.505 121.300 0.009 0.000 3.005 141 W HA 0.181 4.850 4.660 0.016 0.000 0.374 141 W C 0.818 177.339 176.519 0.003 0.000 1.076 141 W CA -0.929 56.411 57.345 -0.009 0.000 1.794 141 W CB 0.410 29.861 29.460 -0.014 0.000 1.113 141 W HN 0.167 nan 8.180 nan 0.000 0.584 142 G N 1.016 109.939 108.800 0.205 0.000 2.647 142 G HA2 -0.085 3.885 3.960 0.017 0.000 0.271 142 G HA3 -0.085 3.885 3.960 0.017 0.000 0.271 142 G C 0.024 174.976 174.900 0.086 0.000 1.300 142 G CA -0.654 44.525 45.100 0.132 0.000 0.997 142 G HN -0.355 nan 8.290 nan 0.000 0.533 143 N N -0.889 117.842 118.700 0.051 0.000 2.374 143 N HA 0.013 4.763 4.740 0.017 0.000 0.241 143 N C 1.257 176.776 175.510 0.016 0.000 1.262 143 N CA -0.099 52.965 53.050 0.023 0.000 0.880 143 N CB 0.954 39.433 38.487 -0.013 0.000 1.105 143 N HN 0.337 nan 8.380 nan 0.000 0.438 144 L N -0.208 121.022 121.223 0.012 0.000 2.529 144 L HA 0.180 4.530 4.340 0.017 0.000 0.223 144 L C 0.416 177.285 176.870 -0.002 0.000 1.113 144 L CA 0.694 55.539 54.840 0.009 0.000 0.861 144 L CB -0.024 42.043 42.059 0.014 0.000 1.012 144 L HN 0.244 nan 8.230 nan 0.000 0.461 145 K N 0.179 120.568 120.400 -0.018 0.000 2.551 145 K HA 0.223 4.553 4.320 0.017 0.000 0.269 145 K C -1.048 175.497 176.600 -0.092 0.000 0.949 145 K CA -0.614 55.651 56.287 -0.036 0.000 0.849 145 K CB 2.156 34.647 32.500 -0.016 0.000 1.411 145 K HN -0.160 nan 8.250 nan 0.000 0.432 146 E N 1.506 121.625 120.200 -0.135 0.000 2.498 146 E HA 0.061 4.421 4.350 0.017 0.000 0.252 146 E C -0.969 175.366 176.600 -0.442 0.000 1.025 146 E CA 0.853 57.075 56.400 -0.297 0.000 0.938 146 E CB 0.363 29.898 29.700 -0.276 0.000 0.947 146 E HN 0.346 nan 8.360 nan 0.000 0.478 147 T N 4.897 119.124 114.554 -0.545 0.000 3.041 147 T HA 0.181 4.541 4.350 0.017 0.000 0.321 147 T C -0.058 174.399 174.700 -0.405 0.000 1.184 147 T CA -0.758 61.096 62.100 -0.411 0.000 1.050 147 T CB 0.538 69.346 68.868 -0.099 0.000 1.159 147 T HN 0.549 nan 8.240 nan 0.000 0.469 148 W N 1.632 122.948 121.300 0.027 0.000 3.316 148 W HA 0.129 4.800 4.660 0.018 0.000 0.327 148 W C 0.600 177.132 176.519 0.022 0.000 1.232 148 W CA -0.764 56.596 57.345 0.024 0.000 1.805 148 W CB 0.097 29.569 29.460 0.020 0.000 1.090 148 W HN 0.428 nan 8.180 nan 0.000 0.654 149 K N 0.446 120.858 120.400 0.020 0.000 2.534 149 K HA -0.134 4.196 4.320 0.017 0.000 0.270 149 K C 1.167 177.780 176.600 0.022 0.000 0.977 149 K CA 1.195 57.495 56.287 0.021 0.000 0.952 149 K CB 0.025 32.536 32.500 0.019 0.000 0.881 149 K HN 0.196 nan 8.250 nan 0.000 0.519 150 G N -0.070 108.744 108.800 0.024 0.000 2.849 150 G HA2 0.008 3.978 3.960 0.017 0.000 0.202 150 G HA3 0.008 3.978 3.960 0.017 0.000 0.202 150 G C -0.120 174.796 174.900 0.027 0.000 1.138 150 G CA -0.014 45.100 45.100 0.023 0.000 0.692 150 G HN 0.458 nan 8.290 nan 0.000 0.786 151 Q N 0.815 120.636 119.800 0.034 0.000 2.257 151 Q HA 0.432 4.782 4.340 0.017 0.000 0.262 151 Q C -2.572 173.460 176.000 0.053 0.000 0.997 151 Q CA -1.946 53.886 55.803 0.050 0.000 0.873 151 Q CB 2.710 31.478 28.738 0.051 0.000 1.312 151 Q HN 0.183 nan 8.270 nan 0.000 0.450 152 P HA 0.181 nan 4.420 nan 0.000 0.279 152 P C 1.352 178.705 177.300 0.088 0.000 1.252 152 P CA -0.474 62.669 63.100 0.071 0.000 0.811 152 P CB 1.359 33.101 31.700 0.070 0.000 1.035 153 S N 1.169 116.900 115.700 0.051 0.000 2.458 153 S HA 0.158 4.638 4.470 0.017 0.000 0.223 153 S C 0.678 175.302 174.600 0.041 0.000 1.019 153 S CA 0.065 58.287 58.200 0.037 0.000 0.937 153 S CB -0.253 62.957 63.200 0.017 0.000 0.788 153 S HN 0.313 nan 8.310 nan 0.000 0.511 154 V N -2.088 117.829 119.914 0.006 0.000 3.078 154 V HA 0.495 4.625 4.120 0.017 0.000 0.311 154 V C -0.633 175.335 176.094 -0.210 0.000 1.138 154 V CA -1.505 60.700 62.300 -0.158 0.000 1.007 154 V CB 0.852 32.421 31.823 -0.423 0.000 1.045 154 V HN -0.643 nan 8.190 nan 0.000 0.432 155 L N 3.190 124.138 121.223 -0.458 0.000 2.615 155 L HA 0.199 4.549 4.340 0.017 0.000 0.284 155 L C 0.285 176.887 176.870 -0.447 0.000 1.237 155 L CA 1.354 55.695 54.840 -0.832 0.000 0.905 155 L CB -0.106 41.459 42.059 -0.823 0.000 1.149 155 L HN 0.863 nan 8.230 nan 0.000 0.499 156 Q N 3.849 123.417 119.800 -0.387 0.000 2.226 156 Q HA 0.591 4.941 4.340 0.017 0.000 0.256 156 Q C -1.011 174.885 176.000 -0.174 0.000 0.962 156 Q CA -0.588 55.098 55.803 -0.195 0.000 0.887 156 Q CB 2.353 31.023 28.738 -0.113 0.000 1.282 156 Q HN 0.579 nan 8.270 nan 0.000 0.449 157 V N 1.051 120.905 119.914 -0.099 0.000 2.876 157 V HA 0.767 4.897 4.120 0.017 0.000 0.312 157 V C -1.461 174.623 176.094 -0.016 0.000 1.085 157 V CA -0.682 61.575 62.300 -0.071 0.000 0.945 157 V CB 2.352 34.129 31.823 -0.077 0.000 1.017 157 V HN 0.532 nan 8.190 nan 0.000 0.428 158 V N 5.682 125.602 119.914 0.010 0.000 2.891 158 V HA 0.632 4.762 4.120 0.017 0.000 0.304 158 V C -1.428 174.703 176.094 0.062 0.000 1.171 158 V CA -0.679 61.656 62.300 0.058 0.000 0.943 158 V CB 2.675 34.549 31.823 0.086 0.000 1.037 158 V HN 0.976 nan 8.190 nan 0.000 0.427 159 N N 6.284 125.039 118.700 0.092 0.000 2.417 159 N HA 0.672 5.422 4.740 0.017 0.000 0.274 159 N C -1.159 174.414 175.510 0.104 0.000 0.987 159 N CA -0.205 52.886 53.050 0.067 0.000 0.912 159 N CB 2.030 40.563 38.487 0.076 0.000 1.177 159 N HN 0.557 nan 8.380 nan 0.000 0.490 160 L N 2.554 123.805 121.223 0.047 0.000 2.341 160 L HA 0.649 4.999 4.340 0.017 0.000 0.267 160 L C -2.331 174.496 176.870 -0.071 0.000 1.009 160 L CA -1.965 52.842 54.840 -0.055 0.000 0.819 160 L CB 2.812 44.916 42.059 0.076 0.000 1.323 160 L HN 0.244 nan 8.230 nan 0.000 0.425 161 P HA 0.307 nan 4.420 nan 0.000 0.292 161 P C -0.611 176.647 177.300 -0.070 0.000 1.283 161 P CA -0.430 62.593 63.100 -0.128 0.000 0.835 161 P CB 1.445 33.020 31.700 -0.209 0.000 1.017 162 I N 2.277 122.835 120.570 -0.021 0.000 2.618 162 I HA 0.054 4.234 4.170 0.017 0.000 0.284 162 I C 0.663 176.699 176.117 -0.135 0.000 1.146 162 I CA 0.031 61.275 61.300 -0.095 0.000 1.425 162 I CB 0.561 38.472 38.000 -0.148 0.000 1.383 162 I HN 0.054 nan 8.210 nan 0.000 0.562 163 V N 6.367 126.168 119.914 -0.188 0.000 2.732 163 V HA 0.178 4.308 4.120 0.017 0.000 0.310 163 V C 0.282 176.248 176.094 -0.213 0.000 1.053 163 V CA -1.298 60.853 62.300 -0.247 0.000 0.957 163 V CB 0.396 31.934 31.823 -0.475 0.000 1.018 163 V HN -0.023 nan 8.190 nan 0.000 0.452 164 E N 2.310 122.400 120.200 -0.184 0.000 2.414 164 E HA 0.054 4.414 4.350 0.017 0.000 0.263 164 E C 0.710 177.240 176.600 -0.117 0.000 1.000 164 E CA -0.008 56.314 56.400 -0.130 0.000 0.914 164 E CB 0.556 30.198 29.700 -0.098 0.000 0.948 164 E HN -0.075 nan 8.360 nan 0.000 0.444 165 R N 4.506 124.965 120.500 -0.068 0.000 2.112 165 R HA -0.189 4.161 4.340 0.017 0.000 0.242 165 R C -0.829 175.469 176.300 -0.003 0.000 1.137 165 R CA 2.004 58.093 56.100 -0.018 0.000 0.944 165 R CB -1.034 29.273 30.300 0.010 0.000 0.857 165 R HN 0.482 nan 8.270 nan 0.000 0.435 166 P HA -0.165 nan 4.420 nan 0.000 0.216 166 P C 1.212 178.514 177.300 0.003 0.000 1.153 166 P CA 1.424 64.526 63.100 0.005 0.000 0.858 166 P CB 0.016 31.713 31.700 -0.005 0.000 0.789 167 V N -0.826 119.061 119.914 -0.046 0.000 2.343 167 V HA -0.279 3.851 4.120 0.017 0.000 0.247 167 V C 2.518 178.573 176.094 -0.066 0.000 1.051 167 V CA 1.968 64.223 62.300 -0.075 0.000 1.036 167 V CB -1.598 30.113 31.823 -0.186 0.000 0.654 167 V HN 0.216 nan 8.190 nan 0.000 0.451 168 c N -0.213 118.335 118.600 -0.088 0.000 2.432 168 c HA -0.172 4.408 4.570 0.017 0.000 0.277 168 c C 2.777 177.022 174.090 0.259 0.000 1.249 168 c CA 1.318 57.683 56.329 0.061 0.000 1.725 168 c CB -0.937 41.595 42.510 0.037 0.000 2.028 168 c HN 0.597 nan 8.230 nan 0.000 0.477 169 K N 0.851 121.354 120.400 0.171 0.000 2.044 169 K HA -0.205 4.125 4.320 0.017 0.000 0.210 169 K C 1.123 177.805 176.600 0.137 0.000 1.049 169 K CA 2.017 58.395 56.287 0.152 0.000 0.927 169 K CB -0.255 32.303 32.500 0.096 0.000 0.713 169 K HN 0.466 nan 8.250 nan 0.000 0.443 170 D N -0.254 120.215 120.400 0.116 0.000 2.349 170 D HA -0.034 4.616 4.640 0.017 0.000 0.224 170 D C 1.225 177.616 176.300 0.153 0.000 1.029 170 D CA 0.631 54.697 54.000 0.111 0.000 0.879 170 D CB 0.472 41.322 40.800 0.083 0.000 0.906 170 D HN 0.307 nan 8.370 nan 0.000 0.528 171 S N -1.189 114.642 115.700 0.220 0.000 2.535 171 S HA 0.076 4.556 4.470 0.017 0.000 0.214 171 S C 0.892 175.644 174.600 0.254 0.000 0.980 171 S CA -0.258 58.115 58.200 0.288 0.000 0.907 171 S CB 0.725 64.219 63.200 0.491 0.000 0.790 171 S HN 0.112 nan 8.310 nan 0.000 0.510 172 T N -0.089 114.591 114.554 0.211 0.000 2.853 172 T HA 0.488 4.848 4.350 0.017 0.000 0.311 172 T C -0.206 174.553 174.700 0.098 0.000 1.307 172 T CA -0.764 61.434 62.100 0.163 0.000 1.019 172 T CB 1.724 70.707 68.868 0.192 0.000 1.264 172 T HN 0.046 nan 8.240 nan 0.000 0.497 173 R N 1.193 121.727 120.500 0.057 0.000 2.276 173 R HA 0.373 4.723 4.340 0.017 0.000 0.196 173 R C 0.487 176.771 176.300 -0.026 0.000 0.961 173 R CA 0.167 56.277 56.100 0.017 0.000 1.024 173 R CB 0.027 30.330 30.300 0.005 0.000 0.940 173 R HN 0.569 nan 8.270 nan 0.000 0.480 174 I N 2.189 122.724 120.570 -0.058 0.000 2.496 174 I HA 0.035 4.215 4.170 0.017 0.000 0.285 174 I C 0.416 176.484 176.117 -0.082 0.000 1.080 174 I CA -0.285 60.920 61.300 -0.159 0.000 1.404 174 I CB 0.646 38.396 38.000 -0.418 0.000 1.403 174 I HN -0.122 nan 8.210 nan 0.000 0.539 175 R N 7.142 127.590 120.500 -0.086 0.000 2.345 175 R HA 0.262 4.612 4.340 0.017 0.000 0.331 175 R C -0.138 176.162 176.300 0.000 0.000 1.067 175 R CA -0.274 55.807 56.100 -0.031 0.000 0.962 175 R CB -0.109 30.166 30.300 -0.043 0.000 0.987 175 R HN 0.622 nan 8.270 nan 0.000 0.451 176 I N -0.286 120.330 120.570 0.076 0.000 2.764 176 I HA 0.389 4.569 4.170 0.017 0.000 0.294 176 I C 0.445 176.638 176.117 0.127 0.000 1.045 176 I CA -0.474 60.922 61.300 0.160 0.000 1.340 176 I CB 1.451 39.613 38.000 0.270 0.000 1.436 176 I HN 0.399 nan 8.210 nan 0.000 0.567 177 T N 0.938 115.581 114.554 0.150 0.000 2.916 177 T HA 0.219 4.579 4.350 0.017 0.000 0.292 177 T C 1.106 175.882 174.700 0.126 0.000 1.064 177 T CA -0.829 61.332 62.100 0.101 0.000 1.011 177 T CB 2.244 71.147 68.868 0.060 0.000 1.152 177 T HN 0.329 nan 8.240 nan 0.000 0.510 178 D N 1.426 121.872 120.400 0.075 0.000 2.311 178 D HA -0.118 4.532 4.640 0.017 0.000 0.212 178 D C 2.199 178.542 176.300 0.072 0.000 0.972 178 D CA 1.210 55.246 54.000 0.059 0.000 0.887 178 D CB 0.293 41.090 40.800 -0.006 0.000 0.915 178 D HN 0.200 nan 8.370 nan 0.000 0.497 179 N N 0.480 119.238 118.700 0.095 0.000 2.461 179 N HA 0.101 4.851 4.740 0.017 0.000 0.188 179 N C 0.762 176.445 175.510 0.290 0.000 1.134 179 N CA 0.311 53.448 53.050 0.145 0.000 0.878 179 N CB 0.242 38.770 38.487 0.069 0.000 0.972 179 N HN 0.374 nan 8.380 nan 0.000 0.456 180 M N -0.213 119.578 119.600 0.318 0.000 2.593 180 M HA 0.429 4.919 4.480 0.017 0.000 0.290 180 M C -1.256 175.266 176.300 0.371 0.000 1.244 180 M CA -0.844 54.640 55.300 0.306 0.000 0.857 180 M CB 1.366 34.155 32.600 0.315 0.000 1.738 180 M HN -0.325 nan 8.290 nan 0.000 0.461 181 F N -0.175 119.836 119.950 0.101 0.000 2.629 181 F HA 0.887 5.424 4.527 0.016 0.000 0.316 181 F C -1.342 174.285 175.800 -0.288 0.000 1.081 181 F CA -1.405 56.556 58.000 -0.065 0.000 0.954 181 F CB 0.841 39.758 39.000 -0.138 0.000 1.337 181 F HN 0.348 nan 8.300 nan 0.000 0.474 182 c N 1.638 120.100 118.600 -0.230 0.000 2.614 182 c HA 1.020 5.600 4.570 0.017 0.000 0.320 182 c C -0.534 173.411 174.090 -0.241 0.000 1.200 182 c CA -0.056 55.910 56.329 -0.605 0.000 1.700 182 c CB 0.625 42.384 42.510 -1.252 0.000 2.275 182 c HN 1.492 nan 8.230 nan 0.000 0.492 183 A N 1.934 124.678 122.820 -0.127 0.000 2.515 183 A HA 0.756 5.086 4.320 0.017 0.000 0.298 183 A C -1.431 176.216 177.584 0.105 0.000 1.059 183 A CA -0.523 51.481 52.037 -0.055 0.000 0.698 183 A CB 0.658 19.563 19.000 -0.160 0.000 1.289 183 A HN 0.916 nan 8.150 nan 0.000 0.404 184 Y N 0.814 121.226 120.300 0.186 0.000 2.314 184 Y HA 0.266 4.826 4.550 0.016 0.000 0.334 184 Y C 1.470 177.500 175.900 0.216 0.000 1.266 184 Y CA 0.372 58.574 58.100 0.169 0.000 1.391 184 Y CB 0.961 39.476 38.460 0.093 0.000 1.306 184 Y HN 0.739 nan 8.280 nan 0.000 0.558 185 K N 0.706 121.333 120.400 0.377 0.000 2.426 185 K HA 0.050 4.380 4.320 0.017 0.000 0.193 185 K C -0.255 176.455 176.600 0.183 0.000 1.028 185 K CA 0.053 56.521 56.287 0.301 0.000 1.047 185 K CB 0.061 32.715 32.500 0.256 0.000 0.821 185 K HN 0.525 nan 8.250 nan 0.000 0.513 186 K N 1.372 121.588 120.400 -0.306 0.000 6.851 186 K HA -0.256 4.074 4.320 0.017 0.000 0.589 186 K C -0.547 175.784 176.600 -0.449 0.000 2.565 186 K CA 1.006 56.964 56.287 -0.549 0.000 1.986 186 K CB 0.003 31.811 32.500 -1.154 0.000 1.916 186 K HN 0.222 nan 8.250 nan 0.000 0.280 187 R N 0.160 120.526 120.500 -0.223 0.000 2.939 187 R HA 0.801 5.151 4.340 0.017 0.000 0.254 187 R C -0.157 176.212 176.300 0.115 0.000 1.123 187 R CA -0.693 55.409 56.100 0.003 0.000 1.020 187 R CB 2.201 32.501 30.300 -0.001 0.000 1.206 187 R HN 0.793 nan 8.270 nan 0.000 0.491 188 G N 0.851 109.748 108.800 0.161 0.000 2.282 188 G HA2 0.295 4.265 3.960 0.017 0.000 0.274 188 G HA3 0.295 4.265 3.960 0.017 0.000 0.274 188 G C -2.083 172.910 174.900 0.155 0.000 1.718 188 G CA -0.603 44.597 45.100 0.167 0.000 0.927 188 G HN 0.499 nan 8.290 nan 0.000 0.733 189 D N -0.610 119.860 120.400 0.117 0.000 2.694 189 D HA 0.708 5.358 4.640 0.017 0.000 0.260 189 D C -0.006 176.350 176.300 0.094 0.000 1.250 189 D CA 0.527 54.592 54.000 0.108 0.000 0.763 189 D CB 1.862 42.699 40.800 0.062 0.000 1.311 189 D HN 1.043 nan 8.370 nan 0.000 0.420 190 A N 0.273 123.150 122.820 0.095 0.000 2.302 190 A HA 0.711 5.041 4.320 0.017 0.000 0.285 190 A C -0.153 177.452 177.584 0.036 0.000 1.105 190 A CA -0.280 51.804 52.037 0.078 0.000 0.816 190 A CB 0.827 19.875 19.000 0.080 0.000 1.067 190 A HN 0.599 nan 8.150 nan 0.000 0.489 191 c N -0.229 118.393 118.600 0.035 0.000 3.340 191 c HA 0.572 5.152 4.570 0.017 0.000 0.333 191 c C -0.710 173.395 174.090 0.026 0.000 1.464 191 c CA -0.518 55.817 56.329 0.009 0.000 1.337 191 c CB 1.242 43.745 42.510 -0.011 0.000 1.740 191 c HN 0.993 nan 8.230 nan 0.000 0.450 192 Q N 0.866 120.666 119.800 -0.000 0.000 2.436 192 Q HA 0.381 4.732 4.340 0.017 0.000 0.326 192 Q C 0.947 176.982 176.000 0.060 0.000 1.079 192 Q CA 2.156 57.974 55.803 0.024 0.000 1.049 192 Q CB -0.066 28.663 28.738 -0.016 0.000 1.047 192 Q HN 1.406 nan 8.270 nan 0.000 0.386 193 G N 2.704 111.560 108.800 0.093 0.000 2.278 193 G HA2 -0.205 3.765 3.960 0.017 0.000 0.210 193 G HA3 -0.205 3.765 3.960 0.017 0.000 0.210 193 G C 0.582 175.572 174.900 0.150 0.000 1.000 193 G CA 0.081 45.254 45.100 0.120 0.000 0.635 193 G HN 0.600 nan 8.290 nan 0.000 0.495 194 D N 1.159 121.637 120.400 0.131 0.000 2.249 194 D HA 0.151 4.801 4.640 0.017 0.000 0.205 194 D C 1.497 177.880 176.300 0.138 0.000 0.962 194 D CA 0.868 54.948 54.000 0.133 0.000 0.860 194 D CB -0.045 40.818 40.800 0.105 0.000 0.955 194 D HN 0.355 nan 8.370 nan 0.000 0.505 195 S N -0.605 115.181 115.700 0.144 0.000 2.571 195 S HA 0.201 4.681 4.470 0.017 0.000 0.298 195 S C 1.592 176.240 174.600 0.079 0.000 1.280 195 S CA 0.979 59.267 58.200 0.148 0.000 1.052 195 S CB 0.736 64.089 63.200 0.255 0.000 0.799 195 S HN 0.508 nan 8.310 nan 0.000 0.501 196 G N 2.042 110.882 108.800 0.067 0.000 2.320 196 G HA2 -0.222 3.748 3.960 0.017 0.000 0.242 196 G HA3 -0.222 3.748 3.960 0.017 0.000 0.242 196 G C 0.504 175.487 174.900 0.138 0.000 1.033 196 G CA 0.172 45.313 45.100 0.069 0.000 0.620 196 G HN 1.215 nan 8.290 nan 0.000 0.517 197 G N 1.594 110.489 108.800 0.158 0.000 2.664 197 G HA2 0.476 4.446 3.960 0.017 0.000 0.242 197 G HA3 0.476 4.446 3.960 0.017 0.000 0.242 197 G C -1.690 173.337 174.900 0.211 0.000 1.225 197 G CA 0.228 45.436 45.100 0.179 0.000 0.849 197 G HN 0.473 nan 8.290 nan 0.000 0.581 198 P HA 0.289 nan 4.420 nan 0.000 0.286 198 P C -1.333 176.113 177.300 0.244 0.000 1.261 198 P CA -0.511 62.723 63.100 0.223 0.000 0.821 198 P CB 1.395 33.208 31.700 0.189 0.000 1.013 199 F N 4.284 124.312 119.950 0.130 0.000 2.347 199 F HA 0.384 4.922 4.527 0.018 0.000 0.366 199 F C -0.505 175.350 175.800 0.092 0.000 1.107 199 F CA -0.628 57.413 58.000 0.070 0.000 1.058 199 F CB 0.751 39.724 39.000 -0.046 0.000 1.236 199 F HN 0.155 nan 8.300 nan 0.000 0.456 200 V N 4.008 123.769 119.914 -0.255 0.000 2.919 200 V HA 0.713 4.843 4.120 0.017 0.000 0.316 200 V C -0.655 175.422 176.094 -0.029 0.000 1.077 200 V CA -0.927 61.347 62.300 -0.042 0.000 0.977 200 V CB 2.103 33.959 31.823 0.054 0.000 1.039 200 V HN 0.806 nan 8.190 nan 0.000 0.441 201 M N 2.313 121.998 119.600 0.140 0.000 2.446 201 M HA 0.515 5.005 4.480 0.017 0.000 0.294 201 M C -0.929 175.339 176.300 -0.054 0.000 1.158 201 M CA -0.520 54.810 55.300 0.049 0.000 0.899 201 M CB 2.786 35.397 32.600 0.018 0.000 1.687 201 M HN 0.805 nan 8.290 nan 0.000 0.455 202 K N 1.230 121.373 120.400 -0.428 0.000 2.234 202 K HA 0.396 4.726 4.320 0.017 0.000 0.277 202 K C 0.165 176.554 176.600 -0.352 0.000 1.038 202 K CA -0.124 55.710 56.287 -0.754 0.000 0.888 202 K CB 1.657 33.303 32.500 -1.423 0.000 1.091 202 K HN 0.753 nan 8.250 nan 0.000 0.467 203 S N 3.580 119.177 115.700 -0.172 0.000 2.154 203 S HA -0.143 4.338 4.470 0.017 0.000 0.154 203 S C 0.791 175.306 174.600 -0.142 0.000 1.392 203 S CA 1.418 59.562 58.200 -0.094 0.000 2.418 203 S CB -0.214 63.013 63.200 0.044 0.000 0.325 203 S HN 1.029 nan 8.310 nan 0.000 0.348 204 N N 1.689 120.378 118.700 -0.018 0.000 2.456 204 N HA -0.364 4.387 4.740 0.017 0.000 0.236 204 N C -0.298 175.204 175.510 -0.013 0.000 1.299 204 N CA 0.363 53.417 53.050 0.005 0.000 0.822 204 N CB -0.934 37.585 38.487 0.053 0.000 1.240 204 N HN 0.487 nan 8.380 nan 0.000 0.595 205 N N -2.337 116.327 118.700 -0.060 0.000 2.909 205 N HA -0.165 4.585 4.740 0.017 0.000 0.242 205 N C -1.025 174.404 175.510 -0.135 0.000 0.975 205 N CA 0.218 53.204 53.050 -0.106 0.000 0.921 205 N CB -0.339 38.115 38.487 -0.054 0.000 1.112 205 N HN 0.528 nan 8.380 nan 0.000 0.581 206 R N -0.729 119.707 120.500 -0.105 0.000 2.428 206 R HA 0.356 4.706 4.340 0.017 0.000 0.294 206 R C -0.496 175.629 176.300 -0.292 0.000 1.000 206 R CA -0.521 55.482 56.100 -0.161 0.000 0.960 206 R CB 0.578 30.753 30.300 -0.209 0.000 1.076 206 R HN 0.102 nan 8.270 nan 0.000 0.475 207 W N 2.163 123.272 121.300 -0.318 0.000 2.316 207 W HA 0.262 4.928 4.660 0.009 0.000 0.311 207 W C -0.429 175.700 176.519 -0.650 0.000 1.217 207 W CA 0.033 57.163 57.345 -0.357 0.000 1.199 207 W CB 0.536 29.764 29.460 -0.386 0.000 1.202 207 W HN 0.407 nan 8.180 nan 0.000 0.528 208 Y N 1.155 121.439 120.300 -0.026 0.000 2.446 208 Y HA 0.240 4.802 4.550 0.019 0.000 0.345 208 Y C 0.066 175.929 175.900 -0.062 0.000 0.984 208 Y CA -1.373 56.683 58.100 -0.073 0.000 1.058 208 Y CB 1.902 40.333 38.460 -0.048 0.000 1.220 208 Y HN 0.302 nan 8.280 nan 0.000 0.455 209 Q N 3.090 122.932 119.800 0.071 0.000 2.349 209 Q HA 0.250 4.600 4.340 0.017 0.000 0.254 209 Q C -0.099 176.025 176.000 0.207 0.000 0.980 209 Q CA -0.370 55.487 55.803 0.090 0.000 0.924 209 Q CB 0.647 29.407 28.738 0.038 0.000 1.209 209 Q HN 0.749 nan 8.270 nan 0.000 0.445 210 M N 1.857 121.625 119.600 0.279 0.000 2.534 210 M HA 0.321 4.811 4.480 0.017 0.000 0.263 210 M C 0.653 177.224 176.300 0.452 0.000 1.152 210 M CA 0.496 55.968 55.300 0.288 0.000 1.145 210 M CB 0.446 33.180 32.600 0.224 0.000 1.333 210 M HN 0.589 nan 8.290 nan 0.000 0.477 211 G N 0.300 109.429 108.800 0.548 0.000 2.684 211 G HA2 0.721 4.691 3.960 0.017 0.000 0.290 211 G HA3 0.721 4.691 3.960 0.017 0.000 0.290 211 G C -1.577 173.526 174.900 0.338 0.000 1.425 211 G CA -0.583 44.752 45.100 0.392 0.000 0.822 211 G HN 0.110 nan 8.290 nan 0.000 0.482 212 I N 0.853 121.572 120.570 0.247 0.000 2.466 212 I HA 0.260 4.440 4.170 0.017 0.000 0.289 212 I C 0.095 176.339 176.117 0.211 0.000 1.026 212 I CA -1.020 60.423 61.300 0.239 0.000 1.078 212 I CB 2.217 40.322 38.000 0.176 0.000 1.249 212 I HN 0.169 nan 8.210 nan 0.000 0.429 213 V N 5.026 125.085 119.914 0.242 0.000 2.644 213 V HA -0.045 4.085 4.120 0.017 0.000 0.305 213 V C 0.838 176.957 176.094 0.040 0.000 1.053 213 V CA 0.857 63.185 62.300 0.046 0.000 1.186 213 V CB 0.900 32.791 31.823 0.113 0.000 0.895 213 V HN 0.989 nan 8.190 nan 0.000 0.490 214 S N 4.280 119.943 115.700 -0.062 0.000 3.608 214 S HA 0.333 4.813 4.470 0.017 0.000 0.234 214 S C -0.176 174.569 174.600 0.242 0.000 1.077 214 S CA 0.035 58.358 58.200 0.205 0.000 0.827 214 S CB 0.574 63.904 63.200 0.218 0.000 0.964 214 S HN 0.896 nan 8.310 nan 0.000 0.547 215 W N 0.335 121.585 121.300 -0.083 0.000 2.988 215 W HA 0.658 5.328 4.660 0.017 0.000 0.355 215 W C -0.706 175.806 176.519 -0.012 0.000 1.233 215 W CA -0.577 56.722 57.345 -0.077 0.000 1.176 215 W CB 0.467 29.867 29.460 -0.100 0.000 1.477 215 W HN 0.671 nan 8.180 nan 0.000 0.582 216 G N 0.757 109.782 108.800 0.375 0.000 2.429 216 G HA2 0.355 4.325 3.960 0.017 0.000 0.300 216 G HA3 0.355 4.325 3.960 0.017 0.000 0.300 216 G C -1.722 173.344 174.900 0.276 0.000 1.598 216 G CA -0.930 44.309 45.100 0.231 0.000 0.863 216 G HN 0.498 nan 8.290 nan 0.000 0.614 220 c N 1.351 119.925 118.600 -0.043 0.000 3.206 220 c HA 0.441 5.021 4.570 0.017 0.000 0.206 220 c C -0.429 173.649 174.090 -0.019 0.000 1.836 220 c CA -0.528 55.782 56.329 -0.033 0.000 1.382 220 c CB -1.142 41.334 42.510 -0.057 0.000 2.405 220 c HN 0.081 nan 8.230 nan 0.000 0.516 221 R N 0.306 120.786 120.500 -0.033 0.000 3.112 221 R HA 0.102 4.452 4.340 0.017 0.000 0.271 221 R C -1.108 175.146 176.300 -0.077 0.000 1.008 221 R CA -0.399 55.683 56.100 -0.031 0.000 0.903 221 R CB 0.993 31.287 30.300 -0.010 0.000 1.267 221 R HN -0.332 nan 8.270 nan 0.000 0.514 222 D N 2.260 122.631 120.400 -0.048 0.000 2.390 222 D HA 0.087 4.737 4.640 0.017 0.000 0.249 222 D C 1.369 177.619 176.300 -0.082 0.000 1.144 222 D CA 0.874 54.839 54.000 -0.058 0.000 0.880 222 D CB 0.445 41.238 40.800 -0.010 0.000 1.182 222 D HN 0.661 nan 8.370 nan 0.000 0.451 223 G N 1.916 110.627 108.800 -0.149 0.000 2.179 223 G HA2 -0.242 3.728 3.960 0.017 0.000 0.260 223 G HA3 -0.242 3.728 3.960 0.017 0.000 0.260 223 G C 0.419 175.193 174.900 -0.210 0.000 0.977 223 G CA 0.137 45.179 45.100 -0.096 0.000 0.641 223 G HN 0.405 nan 8.290 nan 0.000 0.533 224 K N -0.404 119.761 120.400 -0.392 0.000 2.208 224 K HA 0.795 5.125 4.320 0.017 0.000 0.247 224 K C -0.795 175.401 176.600 -0.673 0.000 0.953 224 K CA -0.649 55.468 56.287 -0.283 0.000 0.837 224 K CB 1.547 34.006 32.500 -0.067 0.000 1.131 224 K HN 0.237 nan 8.250 nan 0.000 0.431 225 Y N -1.589 118.754 120.300 0.072 0.000 2.581 225 Y HA 0.467 5.027 4.550 0.016 0.000 0.345 225 Y C 0.722 176.543 175.900 -0.130 0.000 1.036 225 Y CA -1.197 56.868 58.100 -0.059 0.000 1.042 225 Y CB 1.982 40.327 38.460 -0.192 0.000 1.289 225 Y HN 0.663 nan 8.280 nan 0.000 0.471 226 G N 0.941 109.694 108.800 -0.079 0.000 2.395 226 G HA2 0.519 4.489 3.960 0.017 0.000 0.283 226 G HA3 0.519 4.489 3.960 0.017 0.000 0.283 226 G C -1.556 172.912 174.900 -0.721 0.000 1.178 226 G CA -0.236 44.689 45.100 -0.291 0.000 0.837 226 G HN 0.293 nan 8.290 nan 0.000 0.518 227 F N 0.553 119.903 119.950 -1.000 0.000 2.443 227 F HA 0.544 5.081 4.527 0.017 0.000 0.335 227 F C -0.377 174.756 175.800 -1.111 0.000 1.104 227 F CA -0.595 56.783 58.000 -1.036 0.000 1.013 227 F CB 1.825 39.885 39.000 -1.566 0.000 1.136 227 F HN 0.318 nan 8.300 nan 0.000 0.470 228 Y N 0.770 120.664 120.300 -0.676 0.000 2.485 228 Y HA 0.208 4.768 4.550 0.017 0.000 0.345 228 Y C 0.346 175.935 175.900 -0.518 0.000 0.998 228 Y CA -1.315 56.362 58.100 -0.705 0.000 1.059 228 Y CB 0.981 38.636 38.460 -1.342 0.000 1.234 228 Y HN -0.063 nan 8.280 nan 0.000 0.461 229 T N 3.825 118.341 114.554 -0.063 0.000 2.870 229 T HA 0.033 4.393 4.350 0.017 0.000 0.300 229 T C 0.248 175.054 174.700 0.177 0.000 0.989 229 T CA -0.594 61.566 62.100 0.099 0.000 1.139 229 T CB 0.175 69.131 68.868 0.146 0.000 0.920 229 T HN -0.162 nan 8.240 nan 0.000 0.537 230 H N 4.566 123.774 119.070 0.230 0.000 3.232 230 H HA 0.125 4.691 4.556 0.017 0.000 0.254 230 H C 1.051 176.553 175.328 0.290 0.000 1.213 230 H CA -0.374 55.909 56.048 0.391 0.000 1.503 230 H CB 0.045 30.004 29.762 0.330 0.000 1.563 230 H HN 0.384 nan 8.280 nan 0.000 0.490 231 V N 6.168 126.327 119.914 0.407 0.000 2.343 231 V HA -0.286 3.844 4.120 0.017 0.000 0.247 231 V C 2.216 178.532 176.094 0.370 0.000 1.051 231 V CA 1.753 64.260 62.300 0.345 0.000 1.036 231 V CB -0.871 31.127 31.823 0.292 0.000 0.654 231 V HN 0.585 nan 8.190 nan 0.000 0.451 232 F N 1.417 121.588 119.950 0.367 0.000 2.126 232 F HA -0.172 4.365 4.527 0.016 0.000 0.299 232 F C 2.514 178.447 175.800 0.221 0.000 1.096 232 F CA 1.739 59.910 58.000 0.286 0.000 1.255 232 F CB -0.364 38.805 39.000 0.283 0.000 0.997 232 F HN -0.026 nan 8.300 nan 0.000 0.479 233 R N -0.399 120.108 120.500 0.012 0.000 2.237 233 R HA -0.041 4.309 4.340 0.017 0.000 0.219 233 R C 1.412 177.648 176.300 -0.106 0.000 1.080 233 R CA 0.540 56.493 56.100 -0.244 0.000 0.995 233 R CB -0.110 30.032 30.300 -0.263 0.000 0.875 233 R HN 0.302 nan 8.270 nan 0.000 0.462 234 L N 0.074 121.322 121.223 0.041 0.000 2.693 234 L HA 0.073 4.423 4.340 0.017 0.000 0.235 234 L C 1.890 178.862 176.870 0.170 0.000 1.127 234 L CA 0.389 55.318 54.840 0.149 0.000 0.914 234 L CB -0.267 41.928 42.059 0.227 0.000 1.193 234 L HN 0.007 nan 8.230 nan 0.000 0.502 235 K N 0.915 121.339 120.400 0.040 0.000 2.127 235 K HA -0.205 4.125 4.320 0.017 0.000 0.208 235 K C 1.802 178.407 176.600 0.009 0.000 1.047 235 K CA 1.194 57.498 56.287 0.028 0.000 0.927 235 K CB 0.348 32.830 32.500 -0.031 0.000 0.716 235 K HN 0.137 nan 8.250 nan 0.000 0.450 236 K N -0.656 119.742 120.400 -0.004 0.000 2.097 236 K HA -0.161 4.170 4.320 0.017 0.000 0.205 236 K C 1.810 178.431 176.600 0.034 0.000 1.050 236 K CA 0.944 57.231 56.287 0.000 0.000 0.938 236 K CB -0.510 31.989 32.500 -0.002 0.000 0.718 236 K HN 0.316 nan 8.250 nan 0.000 0.442 237 W N 1.735 123.015 121.300 -0.032 0.000 2.381 237 W HA -0.066 4.604 4.660 0.017 0.000 0.301 237 W C 1.693 178.163 176.519 -0.083 0.000 1.205 237 W CA 1.066 58.393 57.345 -0.030 0.000 1.285 237 W CB -0.308 29.189 29.460 0.062 0.000 1.133 237 W HN -0.092 nan 8.180 nan 0.000 0.521 238 I N 0.722 121.221 120.570 -0.120 0.000 2.151 238 I HA -0.422 3.758 4.170 0.017 0.000 0.243 238 I C 2.542 178.368 176.117 -0.484 0.000 1.080 238 I CA 1.935 63.026 61.300 -0.349 0.000 1.339 238 I CB -0.812 37.142 38.000 -0.076 0.000 1.039 238 I HN 0.139 nan 8.210 nan 0.000 0.409 239 Q N 0.564 120.184 119.800 -0.300 0.000 2.050 239 Q HA -0.263 4.087 4.340 0.017 0.000 0.202 239 Q C 2.279 178.082 176.000 -0.329 0.000 0.980 239 Q CA 1.805 57.443 55.803 -0.276 0.000 0.840 239 Q CB -0.233 28.415 28.738 -0.151 0.000 0.898 239 Q HN 0.430 nan 8.270 nan 0.000 0.424 240 K N 0.660 120.872 120.400 -0.314 0.000 2.044 240 K HA -0.184 4.146 4.320 0.017 0.000 0.210 240 K C 1.952 178.299 176.600 -0.423 0.000 1.049 240 K CA 1.714 57.822 56.287 -0.298 0.000 0.927 240 K CB -0.168 32.196 32.500 -0.226 0.000 0.713 240 K HN 0.030 nan 8.250 nan 0.000 0.443 241 V N 1.974 121.473 119.914 -0.691 0.000 2.295 241 V HA -0.178 3.952 4.120 0.017 0.000 0.246 241 V C 2.044 177.689 176.094 -0.748 0.000 1.049 241 V CA 1.431 63.252 62.300 -0.799 0.000 1.024 241 V CB -0.313 30.779 31.823 -1.219 0.000 0.648 241 V HN 0.276 nan 8.190 nan 0.000 0.447 242 I N 0.000 120.039 120.570 -0.885 0.000 2.984 242 I HA 0.000 4.180 4.170 0.017 0.000 0.288 242 I CA 0.000 60.761 61.300 -0.899 0.000 1.566 242 I CB 0.000 37.417 38.000 -0.971 0.000 1.214 242 I HN 0.000 nan 8.210 nan 0.000 0.494