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 2c8x_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 0.000 176.148 176.117 0.052 0.000 1.063 16 I CA 0.000 61.332 61.300 0.054 0.000 1.566 16 I CB 0.000 38.015 38.000 0.024 0.000 1.214 17 V N 5.688 125.639 119.914 0.061 0.000 2.439 17 V HA 0.433 4.554 4.120 0.001 0.000 0.282 17 V C 0.842 176.970 176.094 0.056 0.000 1.039 17 V CA -0.318 62.014 62.300 0.054 0.000 0.913 17 V CB 1.323 33.178 31.823 0.053 0.000 0.983 17 V HN 0.864 nan 8.190 nan 0.000 0.460 18 E N 1.577 121.804 120.200 0.044 0.000 2.586 18 E HA -0.187 4.164 4.350 0.001 0.000 0.259 18 E C 0.663 177.291 176.600 0.046 0.000 1.107 18 E CA 0.944 57.369 56.400 0.041 0.000 0.754 18 E CB -1.107 28.620 29.700 0.046 0.000 1.335 18 E HN 0.997 nan 8.360 nan 0.000 0.411 19 G N 0.110 108.932 108.800 0.038 0.000 2.574 19 G HA2 0.623 4.584 3.960 0.001 0.000 0.248 19 G HA3 0.623 4.584 3.960 0.001 0.000 0.248 19 G C 0.079 174.989 174.900 0.017 0.000 1.422 19 G CA 0.432 45.550 45.100 0.030 0.000 1.051 19 G HN 0.370 nan 8.290 nan 0.000 0.560 20 S N -1.429 114.274 115.700 0.005 0.000 2.651 20 S HA 0.470 4.941 4.470 0.001 0.000 0.279 20 S C -1.623 172.970 174.600 -0.010 0.000 1.148 20 S CA -0.858 57.344 58.200 0.003 0.000 0.837 20 S CB 1.979 65.184 63.200 0.008 0.000 1.138 20 S HN 0.348 nan 8.310 nan 0.000 0.478 21 D N 1.814 122.214 120.400 -0.000 0.000 2.458 21 D HA 0.477 5.117 4.640 0.001 0.000 0.243 21 D C 0.654 176.962 176.300 0.013 0.000 1.146 21 D CA 0.508 54.510 54.000 0.004 0.000 0.877 21 D CB 0.816 41.641 40.800 0.042 0.000 1.176 21 D HN 0.872 nan 8.370 nan 0.000 0.461 22 A N 3.082 125.904 122.820 0.003 0.000 2.466 22 A HA 0.082 4.403 4.320 0.001 0.000 0.238 22 A C 0.626 178.258 177.584 0.081 0.000 1.074 22 A CA -0.128 51.914 52.037 0.009 0.000 0.774 22 A CB 0.206 19.183 19.000 -0.039 0.000 1.015 22 A HN 0.554 nan 8.150 nan 0.000 0.498 23 E N 0.506 120.698 120.200 -0.013 0.000 2.374 23 E HA 0.231 4.582 4.350 0.001 0.000 0.260 23 E C -0.201 176.330 176.600 -0.116 0.000 1.101 23 E CA -0.642 55.726 56.400 -0.054 0.000 0.907 23 E CB 0.519 30.179 29.700 -0.065 0.000 1.014 23 E HN 0.472 nan 8.360 nan 0.000 0.427 24 I N 1.723 122.179 120.570 -0.190 0.000 2.618 24 I HA -0.015 4.156 4.170 0.001 0.000 0.284 24 I C 1.507 177.560 176.117 -0.107 0.000 1.146 24 I CA 0.936 62.110 61.300 -0.210 0.000 1.425 24 I CB -0.376 37.520 38.000 -0.173 0.000 1.383 24 I HN 0.912 nan 8.210 nan 0.000 0.562 25 G N 5.397 114.159 108.800 -0.063 0.000 2.166 25 G HA2 -0.357 3.603 3.960 0.001 0.000 0.260 25 G HA3 -0.357 3.603 3.960 0.001 0.000 0.260 25 G C 1.015 175.745 174.900 -0.284 0.000 0.986 25 G CA 0.720 45.733 45.100 -0.145 0.000 0.683 25 G HN 0.633 nan 8.290 nan 0.000 0.527 26 M N -0.102 119.335 119.600 -0.271 0.000 2.254 26 M HA 0.181 4.662 4.480 0.001 0.000 0.265 26 M C 1.513 177.448 176.300 -0.608 0.000 1.066 26 M CA 1.937 57.024 55.300 -0.354 0.000 1.123 26 M CB 0.254 32.708 32.600 -0.244 0.000 1.388 26 M HN 0.371 nan 8.290 nan 0.000 0.425 27 S N 0.302 115.614 115.700 -0.647 0.000 2.235 27 S HA 0.332 4.803 4.470 0.001 0.000 0.152 27 S C -2.059 171.927 174.600 -1.023 0.000 1.649 27 S CA -1.316 56.290 58.200 -0.990 0.000 1.277 27 S CB 0.512 63.392 63.200 -0.533 0.000 1.299 27 S HN 0.196 nan 8.310 nan 0.000 0.388 28 P HA 0.053 nan 4.420 nan 0.000 0.234 28 P C 0.657 177.769 177.300 -0.313 0.000 1.167 28 P CA 0.347 63.114 63.100 -0.555 0.000 0.763 28 P CB -0.347 31.094 31.700 -0.432 0.000 0.835 29 W N -0.767 120.521 121.300 -0.020 0.000 3.290 29 W HA 0.389 5.050 4.660 0.001 0.000 0.287 29 W C 0.627 177.173 176.519 0.046 0.000 1.288 29 W CA -0.635 56.713 57.345 0.006 0.000 1.725 29 W CB -1.449 28.006 29.460 -0.009 0.000 1.103 29 W HN -0.136 nan 8.180 nan 0.000 0.670 30 Q N 2.136 121.972 119.800 0.061 0.000 2.311 30 Q HA 0.329 4.670 4.340 0.001 0.000 0.272 30 Q C -0.763 175.382 176.000 0.242 0.000 1.012 30 Q CA 0.178 56.064 55.803 0.138 0.000 0.891 30 Q CB 0.979 29.687 28.738 -0.051 0.000 1.201 30 Q HN 0.105 nan 8.270 nan 0.000 0.391 31 V N 5.474 125.567 119.914 0.298 0.000 2.680 31 V HA 0.420 4.541 4.120 0.001 0.000 0.309 31 V C -0.377 175.946 176.094 0.382 0.000 1.052 31 V CA -0.882 61.597 62.300 0.298 0.000 0.908 31 V CB 1.853 33.814 31.823 0.230 0.000 1.001 31 V HN 0.942 nan 8.190 nan 0.000 0.431 32 M N 4.870 124.636 119.600 0.277 0.000 2.157 32 M HA 0.493 4.974 4.480 0.001 0.000 0.354 32 M C -1.164 175.229 176.300 0.155 0.000 1.170 32 M CA -0.459 54.945 55.300 0.173 0.000 1.060 32 M CB 0.876 33.358 32.600 -0.196 0.000 1.615 32 M HN 0.592 nan 8.290 nan 0.000 0.460 33 L N 5.882 127.211 121.223 0.177 0.000 2.281 33 L HA 0.379 4.720 4.340 0.001 0.000 0.285 33 L C -1.631 175.349 176.870 0.184 0.000 1.074 33 L CA -0.123 54.810 54.840 0.154 0.000 0.817 33 L CB 0.533 42.659 42.059 0.112 0.000 1.168 33 L HN 0.728 nan 8.230 nan 0.000 0.434 34 F N 5.244 125.190 119.950 -0.007 0.000 2.493 34 F HA 0.416 4.943 4.527 0.001 0.000 0.329 34 F C 0.160 175.948 175.800 -0.020 0.000 1.126 34 F CA -0.773 57.211 58.000 -0.027 0.000 0.937 34 F CB 1.237 40.211 39.000 -0.043 0.000 1.146 34 F HN 0.401 nan 8.300 nan 0.000 0.442 35 R N 4.567 124.784 120.500 -0.472 0.000 2.389 35 R HA 0.170 4.511 4.340 0.001 0.000 0.295 35 R C 0.850 176.927 176.300 -0.370 0.000 1.075 35 R CA -0.089 55.811 56.100 -0.334 0.000 1.005 35 R CB 0.928 31.042 30.300 -0.309 0.000 0.987 35 R HN 0.810 nan 8.270 nan 0.000 0.452 36 K N 3.052 123.372 120.400 -0.133 0.000 2.442 36 K HA 0.015 4.335 4.320 0.001 0.000 0.198 36 K C -1.485 175.067 176.600 -0.080 0.000 1.042 36 K CA 0.173 56.433 56.287 -0.045 0.000 0.958 36 K CB -0.499 31.997 32.500 -0.007 0.000 0.766 36 K HN 0.568 nan 8.250 nan 0.000 0.474 37 P HA -0.129 nan 4.420 nan 0.000 0.269 37 P C -0.946 176.237 177.300 -0.195 0.000 1.205 37 P CA 0.534 63.570 63.100 -0.107 0.000 0.780 37 P CB 0.451 32.099 31.700 -0.086 0.000 0.858 38 Q N 1.532 121.228 119.800 -0.174 0.000 2.286 38 Q HA 0.135 4.475 4.340 0.001 0.000 0.265 38 Q C 0.416 176.145 176.000 -0.453 0.000 1.080 38 Q CA 0.440 56.049 55.803 -0.324 0.000 0.906 38 Q CB 0.146 28.926 28.738 0.071 0.000 1.227 38 Q HN 0.498 nan 8.270 nan 0.000 0.409 39 E N 1.783 121.415 120.200 -0.948 0.000 2.388 39 E HA 0.334 4.684 4.350 0.001 0.000 0.280 39 E C -1.490 174.796 176.600 -0.523 0.000 1.019 39 E CA -1.008 55.084 56.400 -0.513 0.000 0.806 39 E CB 0.821 30.371 29.700 -0.250 0.000 1.246 39 E HN 0.350 nan 8.360 nan 0.000 0.443 40 L N 2.652 123.814 121.223 -0.101 0.000 2.410 40 L HA 0.216 4.556 4.340 0.001 0.000 0.273 40 L C -0.246 176.618 176.870 -0.010 0.000 1.152 40 L CA -0.036 54.826 54.840 0.037 0.000 0.855 40 L CB 0.377 42.488 42.059 0.086 0.000 1.129 40 L HN 0.799 nan 8.230 nan 0.000 0.463 41 L N 3.899 125.130 121.223 0.014 0.000 2.269 41 L HA 0.246 4.587 4.340 0.001 0.000 0.200 41 L C 0.362 177.274 176.870 0.070 0.000 1.069 41 L CA 0.182 55.034 54.840 0.020 0.000 0.804 41 L CB 0.252 42.310 42.059 -0.002 0.000 0.987 41 L HN 0.638 nan 8.230 nan 0.000 0.468 42 c N -1.938 116.725 118.600 0.105 0.000 3.259 42 c HA 0.576 5.147 4.570 0.001 0.000 0.344 42 c C 0.386 174.593 174.090 0.195 0.000 1.401 42 c CA -1.064 55.342 56.329 0.127 0.000 1.219 42 c CB 0.968 43.513 42.510 0.058 0.000 1.521 42 c HN 0.447 nan 8.230 nan 0.000 0.455 43 G N 0.121 109.049 108.800 0.214 0.000 2.557 43 G HA2 0.851 4.811 3.960 0.001 0.000 0.292 43 G HA3 0.851 4.811 3.960 0.001 0.000 0.292 43 G C -0.552 174.468 174.900 0.201 0.000 1.237 43 G CA 0.467 45.722 45.100 0.258 0.000 0.978 43 G HN 1.750 nan 8.290 nan 0.000 0.498 44 A N -1.244 121.709 122.820 0.222 0.000 2.515 44 A HA 0.790 5.110 4.320 0.001 0.000 0.292 44 A C -0.482 177.240 177.584 0.229 0.000 1.065 44 A CA 0.173 52.332 52.037 0.203 0.000 0.641 44 A CB 0.835 19.948 19.000 0.189 0.000 1.306 44 A HN 2.126 nan 8.150 nan 0.000 0.441 45 S N -0.616 115.220 115.700 0.227 0.000 2.546 45 S HA 0.676 5.147 4.470 0.001 0.000 0.274 45 S C -1.222 173.521 174.600 0.237 0.000 1.121 45 S CA -0.578 57.773 58.200 0.251 0.000 0.887 45 S CB 1.435 64.774 63.200 0.231 0.000 1.094 45 S HN 1.822 nan 8.310 nan 0.000 0.474 46 L N 3.296 124.674 121.223 0.258 0.000 2.278 46 L HA 0.531 4.871 4.340 0.001 0.000 0.287 46 L C 0.577 177.558 176.870 0.184 0.000 1.072 46 L CA -0.255 54.721 54.840 0.227 0.000 0.819 46 L CB 0.350 42.539 42.059 0.216 0.000 1.176 46 L HN 0.863 nan 8.230 nan 0.000 0.435 47 I N 1.001 121.683 120.570 0.187 0.000 4.181 47 I HA 0.396 4.567 4.170 0.001 0.000 0.331 47 I C 0.362 176.568 176.117 0.150 0.000 1.312 47 I CA 0.229 61.607 61.300 0.130 0.000 1.146 47 I CB 0.148 38.222 38.000 0.122 0.000 1.074 47 I HN 0.594 nan 8.210 nan 0.000 0.402 48 S N 0.433 116.278 115.700 0.242 0.000 2.727 48 S HA 0.221 4.692 4.470 0.001 0.000 0.278 48 S C 0.002 174.832 174.600 0.384 0.000 1.186 48 S CA 0.032 58.412 58.200 0.300 0.000 0.836 48 S CB 0.992 64.386 63.200 0.323 0.000 1.186 48 S HN 0.248 nan 8.310 nan 0.000 0.499 49 D N 0.063 120.695 120.400 0.387 0.000 2.310 49 D HA -0.032 4.609 4.640 0.001 0.000 0.212 49 D C 1.149 177.514 176.300 0.109 0.000 0.965 49 D CA 0.831 54.962 54.000 0.219 0.000 0.879 49 D CB -0.185 40.541 40.800 -0.123 0.000 0.921 49 D HN 0.541 nan 8.370 nan 0.000 0.510 50 R N -2.034 118.522 120.500 0.093 0.000 2.541 50 R HA 0.218 4.559 4.340 0.001 0.000 0.332 50 R C -0.772 175.347 176.300 -0.301 0.000 0.951 50 R CA -0.400 55.625 56.100 -0.125 0.000 1.136 50 R CB 0.622 30.779 30.300 -0.239 0.000 1.449 50 R HN 0.064 nan 8.270 nan 0.000 0.531 51 W N 0.356 121.719 121.300 0.105 0.000 2.656 51 W HA 0.500 5.161 4.660 0.001 0.000 0.327 51 W C -0.673 175.916 176.519 0.117 0.000 1.041 51 W CA -0.709 56.696 57.345 0.100 0.000 1.229 51 W CB 1.879 31.382 29.460 0.070 0.000 1.397 51 W HN -0.362 nan 8.180 nan 0.000 0.479 52 V N 4.748 124.883 119.914 0.368 0.000 2.588 52 V HA 0.408 4.529 4.120 0.001 0.000 0.304 52 V C -0.901 175.369 176.094 0.292 0.000 1.042 52 V CA -1.028 61.439 62.300 0.279 0.000 0.877 52 V CB 1.663 33.609 31.823 0.205 0.000 0.996 52 V HN 0.336 nan 8.190 nan 0.000 0.425 53 L N 4.399 125.774 121.223 0.253 0.000 2.307 53 L HA 0.870 5.210 4.340 0.001 0.000 0.282 53 L C 0.061 177.055 176.870 0.207 0.000 1.051 53 L CA 1.037 56.022 54.840 0.241 0.000 0.804 53 L CB 1.758 43.949 42.059 0.220 0.000 1.197 53 L HN 0.863 nan 8.230 nan 0.000 0.431 54 T N 2.679 117.346 114.554 0.188 0.000 2.671 54 T HA 0.781 5.131 4.350 0.001 0.000 0.300 54 T C -1.423 173.323 174.700 0.077 0.000 1.238 54 T CA -0.072 62.104 62.100 0.127 0.000 1.020 54 T CB 1.156 70.083 68.868 0.099 0.000 1.503 54 T HN 0.838 nan 8.240 nan 0.000 0.497 55 A N 0.828 123.640 122.820 -0.012 0.000 2.328 55 A HA 0.697 5.017 4.320 0.001 0.000 0.284 55 A C 1.563 179.018 177.584 -0.215 0.000 1.160 55 A CA 0.312 52.289 52.037 -0.099 0.000 0.818 55 A CB 0.161 19.052 19.000 -0.182 0.000 1.087 55 A HN 1.226 nan 8.150 nan 0.000 0.504 56 A N 1.642 124.282 122.820 -0.300 0.000 1.927 56 A HA -0.241 4.080 4.320 0.001 0.000 0.220 56 A C 1.840 179.167 177.584 -0.428 0.000 1.185 56 A CA 2.065 53.777 52.037 -0.541 0.000 0.639 56 A CB -1.128 17.080 19.000 -1.321 0.000 0.820 56 A HN 1.135 nan 8.150 nan 0.000 0.451 57 H N -1.962 116.957 119.070 -0.252 0.000 2.545 57 H HA -0.051 4.506 4.556 0.001 0.000 0.282 57 H C 1.805 177.153 175.328 0.033 0.000 1.020 57 H CA 1.258 57.331 56.048 0.041 0.000 1.243 57 H CB -0.704 29.169 29.762 0.186 0.000 1.377 57 H HN 0.439 nan 8.280 nan 0.000 0.581 58 c N 1.191 119.563 118.600 -0.379 0.000 2.448 58 c HA 0.183 4.753 4.570 0.001 0.000 0.280 58 c C 1.478 175.527 174.090 -0.069 0.000 1.398 58 c CA -0.077 56.130 56.329 -0.203 0.000 1.774 58 c CB -0.725 41.663 42.510 -0.202 0.000 1.888 58 c HN 0.349 nan 8.230 nan 0.000 0.519 59 L N 0.182 121.365 121.223 -0.067 0.000 2.332 59 L HA 0.426 4.766 4.340 0.001 0.000 0.269 59 L C 0.778 177.635 176.870 -0.022 0.000 1.016 59 L CA -0.180 54.639 54.840 -0.035 0.000 0.809 59 L CB 1.169 43.210 42.059 -0.030 0.000 1.280 59 L HN 0.116 nan 8.230 nan 0.000 0.447 60 T N -3.096 111.434 114.554 -0.041 0.000 2.862 60 T HA 0.211 4.561 4.350 0.001 0.000 0.276 60 T C 0.833 175.507 174.700 -0.044 0.000 0.974 60 T CA -0.493 61.580 62.100 -0.046 0.000 0.966 60 T CB 1.260 70.101 68.868 -0.045 0.000 1.072 60 T HN 0.558 nan 8.240 nan 0.000 0.538 61 E N 0.483 120.650 120.200 -0.054 0.000 2.070 61 E HA -0.130 4.221 4.350 0.001 0.000 0.197 61 E C 2.024 178.604 176.600 -0.033 0.000 1.004 61 E CA 1.544 57.914 56.400 -0.050 0.000 0.805 61 E CB -0.296 29.364 29.700 -0.066 0.000 0.744 61 E HN 0.614 nan 8.360 nan 0.000 0.451 62 N N 0.606 119.286 118.700 -0.033 0.000 2.550 62 N HA -0.096 4.645 4.740 0.001 0.000 0.186 62 N C 0.282 175.779 175.510 -0.021 0.000 1.110 62 N CA 0.490 53.526 53.050 -0.025 0.000 0.912 62 N CB 0.114 38.585 38.487 -0.026 0.000 0.968 62 N HN 0.174 nan 8.380 nan 0.000 0.448 63 D N 0.495 120.879 120.400 -0.026 0.000 2.317 63 D HA 0.073 4.714 4.640 0.001 0.000 0.211 63 D C 0.502 176.787 176.300 -0.024 0.000 0.966 63 D CA 0.622 54.604 54.000 -0.030 0.000 0.876 63 D CB 0.622 41.400 40.800 -0.037 0.000 0.927 63 D HN 0.244 nan 8.370 nan 0.000 0.519 64 L N 0.236 121.455 121.223 -0.006 0.000 2.354 64 L HA 0.504 4.844 4.340 0.001 0.000 0.264 64 L C -0.514 176.386 176.870 0.050 0.000 1.008 64 L CA -0.770 54.080 54.840 0.017 0.000 0.819 64 L CB 2.531 44.599 42.059 0.014 0.000 1.339 64 L HN -0.303 nan 8.230 nan 0.000 0.420 65 L N 1.832 123.118 121.223 0.105 0.000 2.354 65 L HA 0.717 5.057 4.340 0.001 0.000 0.264 65 L C -0.689 176.259 176.870 0.130 0.000 1.008 65 L CA -1.166 53.745 54.840 0.118 0.000 0.819 65 L CB 2.520 44.676 42.059 0.161 0.000 1.339 65 L HN 0.348 nan 8.230 nan 0.000 0.420 66 V N -0.558 119.411 119.914 0.092 0.000 2.435 66 V HA 0.634 4.754 4.120 0.001 0.000 0.290 66 V C -0.511 175.617 176.094 0.057 0.000 1.030 66 V CA -0.723 61.633 62.300 0.093 0.000 0.881 66 V CB 1.472 33.353 31.823 0.097 0.000 0.983 66 V HN 0.731 nan 8.190 nan 0.000 0.445 67 R N 4.884 125.403 120.500 0.032 0.000 2.310 67 R HA 0.754 5.095 4.340 0.001 0.000 0.324 67 R C -1.058 175.264 176.300 0.036 0.000 0.955 67 R CA -0.472 55.613 56.100 -0.025 0.000 0.830 67 R CB 1.881 32.078 30.300 -0.173 0.000 1.154 67 R HN 0.771 nan 8.270 nan 0.000 0.458 68 I N 0.657 121.263 120.570 0.060 0.000 2.530 68 I HA 0.450 4.620 4.170 0.001 0.000 0.297 68 I C 0.994 177.168 176.117 0.096 0.000 1.011 68 I CA -0.503 60.864 61.300 0.112 0.000 1.107 68 I CB 2.122 40.200 38.000 0.130 0.000 1.285 68 I HN 0.884 nan 8.210 nan 0.000 0.436 69 G N 3.313 112.189 108.800 0.127 0.000 2.141 69 G HA2 -0.202 3.759 3.960 0.001 0.000 0.231 69 G HA3 -0.202 3.759 3.960 0.001 0.000 0.231 69 G C 0.077 175.033 174.900 0.093 0.000 0.984 69 G CA -0.413 44.760 45.100 0.121 0.000 0.660 69 G HN 0.567 nan 8.290 nan 0.000 0.525 70 K N -1.203 119.292 120.400 0.159 0.000 2.087 70 K HA 0.635 4.955 4.320 0.001 0.000 0.255 70 K C 0.702 177.538 176.600 0.393 0.000 0.988 70 K CA -0.252 56.141 56.287 0.177 0.000 0.915 70 K CB 1.295 33.821 32.500 0.042 0.000 1.043 70 K HN 0.329 nan 8.250 nan 0.000 0.457 71 H N -0.586 118.618 119.070 0.223 0.000 1.855 71 H HA 0.108 4.665 4.556 0.001 0.000 0.178 71 H C 0.076 175.615 175.328 0.352 0.000 0.923 71 H CA 0.164 56.359 56.048 0.245 0.000 0.993 71 H CB 0.202 29.998 29.762 0.056 0.000 1.078 71 H HN 0.462 nan 8.280 nan 0.000 0.349 72 S N 0.931 116.684 115.700 0.087 0.000 2.549 72 S HA 0.034 4.505 4.470 0.001 0.000 0.286 72 S C 1.499 176.056 174.600 -0.071 0.000 1.314 72 S CA 0.072 58.275 58.200 0.004 0.000 1.062 72 S CB 0.689 63.881 63.200 -0.013 0.000 0.865 72 S HN 0.551 nan 8.310 nan 0.000 0.498 73 R N 1.981 122.424 120.500 -0.094 0.000 2.061 73 R HA -0.078 4.263 4.340 0.001 0.000 0.230 73 R C 2.215 178.332 176.300 -0.304 0.000 1.140 73 R CA 2.226 58.082 56.100 -0.406 0.000 0.940 73 R CB -0.864 29.379 30.300 -0.095 0.000 0.839 73 R HN 0.872 nan 8.270 nan 0.000 0.429 74 T N -1.633 112.841 114.554 -0.132 0.000 3.044 74 T HA 0.037 4.388 4.350 0.001 0.000 0.255 74 T C 1.025 175.683 174.700 -0.070 0.000 1.073 74 T CA -0.165 61.890 62.100 -0.076 0.000 1.125 74 T CB -0.145 68.711 68.868 -0.019 0.000 0.908 74 T HN 0.223 nan 8.240 nan 0.000 0.480 75 R N 0.295 120.751 120.500 -0.072 0.000 2.543 75 R HA 0.285 4.626 4.340 0.001 0.000 0.277 75 R C 0.100 176.366 176.300 -0.056 0.000 1.074 75 R CA -0.729 55.344 56.100 -0.044 0.000 1.076 75 R CB 0.167 30.442 30.300 -0.042 0.000 0.993 75 R HN 0.339 nan 8.270 nan 0.000 0.459 76 Y N 3.287 123.516 120.300 -0.118 0.000 2.433 76 Y HA 0.337 4.888 4.550 0.001 0.000 0.411 76 Y C -0.309 175.530 175.900 -0.103 0.000 1.383 76 Y CA -0.380 57.641 58.100 -0.132 0.000 1.896 76 Y CB 0.633 39.025 38.460 -0.113 0.000 1.750 76 Y HN 0.723 nan 8.280 nan 0.000 0.627 77 R N 0.875 120.958 120.500 -0.695 0.000 2.633 77 R HA 0.190 4.531 4.340 0.001 0.000 0.255 77 R C -0.733 175.416 176.300 -0.253 0.000 1.106 77 R CA 0.202 56.035 56.100 -0.446 0.000 0.959 77 R CB 0.369 30.583 30.300 -0.143 0.000 1.259 77 R HN 0.972 nan 8.270 nan 0.000 0.453 78 N N 1.807 120.412 118.700 -0.159 0.000 2.900 78 N HA -0.276 4.464 4.740 0.001 0.000 0.240 78 N C 0.416 175.858 175.510 -0.112 0.000 0.953 78 N CA 1.499 54.493 53.050 -0.092 0.000 0.950 78 N CB -0.705 37.743 38.487 -0.064 0.000 1.102 78 N HN 0.494 nan 8.380 nan 0.000 0.593 79 I N 0.359 120.807 120.570 -0.202 0.000 3.674 79 I HA 0.007 4.177 4.170 0.001 0.000 0.248 79 I C 0.969 177.004 176.117 -0.138 0.000 1.134 79 I CA -0.175 60.977 61.300 -0.247 0.000 1.519 79 I CB 0.079 37.799 38.000 -0.466 0.000 1.598 79 I HN 0.134 nan 8.210 nan 0.000 0.442 80 E N 3.413 123.499 120.200 -0.190 0.000 2.390 80 E HA 0.184 4.535 4.350 0.001 0.000 0.261 80 E C -0.847 175.725 176.600 -0.047 0.000 1.076 80 E CA -0.274 56.061 56.400 -0.107 0.000 0.905 80 E CB 0.717 30.323 29.700 -0.157 0.000 0.984 80 E HN -0.018 nan 8.360 nan 0.000 0.427 81 K N 2.734 123.143 120.400 0.015 0.000 2.324 81 K HA 0.469 4.789 4.320 0.001 0.000 0.253 81 K C -0.534 176.091 176.600 0.042 0.000 0.932 81 K CA -0.700 55.613 56.287 0.043 0.000 0.799 81 K CB 1.753 34.290 32.500 0.062 0.000 1.154 81 K HN 0.562 nan 8.250 nan 0.000 0.425 82 I N 1.474 122.073 120.570 0.048 0.000 2.354 82 I HA 0.267 4.437 4.170 0.001 0.000 0.292 82 I C -0.124 176.010 176.117 0.029 0.000 0.989 82 I CA -0.509 60.808 61.300 0.029 0.000 1.188 82 I CB 1.798 39.811 38.000 0.020 0.000 1.342 82 I HN 0.322 nan 8.210 nan 0.000 0.457 83 S N 6.619 122.337 115.700 0.031 0.000 2.526 83 S HA 0.640 5.111 4.470 0.001 0.000 0.293 83 S C -0.346 174.266 174.600 0.020 0.000 1.092 83 S CA -0.778 57.436 58.200 0.023 0.000 0.980 83 S CB 2.092 65.308 63.200 0.027 0.000 1.048 83 S HN 0.455 nan 8.310 nan 0.000 0.483 84 M N 2.396 121.998 119.600 0.004 0.000 2.342 84 M HA 0.455 4.935 4.480 0.001 0.000 0.332 84 M C -0.828 175.461 176.300 -0.019 0.000 1.166 84 M CA -0.471 54.827 55.300 -0.002 0.000 1.086 84 M CB 0.603 33.197 32.600 -0.010 0.000 1.541 84 M HN 0.346 nan 8.290 nan 0.000 0.462 85 L N 1.452 122.662 121.223 -0.022 0.000 2.292 85 L HA 0.215 4.555 4.340 0.001 0.000 0.284 85 L C 1.154 177.986 176.870 -0.064 0.000 1.065 85 L CA -0.062 54.752 54.840 -0.043 0.000 0.806 85 L CB 1.147 43.187 42.059 -0.031 0.000 1.175 85 L HN 0.853 nan 8.230 nan 0.000 0.431 86 E N 2.573 122.719 120.200 -0.091 0.000 2.060 86 E HA -0.053 4.297 4.350 0.001 0.000 0.189 86 E C 0.058 176.588 176.600 -0.118 0.000 0.974 86 E CA 0.850 57.192 56.400 -0.095 0.000 0.808 86 E CB 0.594 30.229 29.700 -0.108 0.000 0.768 86 E HN 0.421 nan 8.360 nan 0.000 0.453 87 K N 0.010 120.319 120.400 -0.152 0.000 2.542 87 K HA 0.405 4.725 4.320 0.001 0.000 0.259 87 K C -1.727 174.690 176.600 -0.305 0.000 0.932 87 K CA -0.340 55.784 56.287 -0.272 0.000 0.820 87 K CB 1.473 33.768 32.500 -0.342 0.000 1.345 87 K HN 0.016 nan 8.250 nan 0.000 0.432 88 I N 4.067 124.408 120.570 -0.382 0.000 2.437 88 I HA 0.398 4.569 4.170 0.001 0.000 0.298 88 I C -0.926 174.927 176.117 -0.439 0.000 0.984 88 I CA -0.888 60.277 61.300 -0.224 0.000 1.214 88 I CB 1.048 38.988 38.000 -0.100 0.000 1.365 88 I HN 0.566 nan 8.210 nan 0.000 0.469 89 Y N 6.075 126.474 120.300 0.164 0.000 2.327 89 Y HA 0.440 4.990 4.550 0.001 0.000 0.325 89 Y C -0.328 175.795 175.900 0.372 0.000 0.999 89 Y CA -0.861 57.383 58.100 0.240 0.000 1.195 89 Y CB 1.265 39.874 38.460 0.248 0.000 1.132 89 Y HN 0.200 nan 8.280 nan 0.000 0.455 90 I N 3.357 124.159 120.570 0.386 0.000 2.353 90 I HA 0.117 4.287 4.170 0.001 0.000 0.293 90 I C 0.623 176.857 176.117 0.195 0.000 0.992 90 I CA -0.695 60.752 61.300 0.245 0.000 1.268 90 I CB 0.756 38.857 38.000 0.168 0.000 1.387 90 I HN 0.685 nan 8.210 nan 0.000 0.478 91 H N 9.148 128.024 119.070 -0.323 0.000 3.167 91 H HA -0.019 4.538 4.556 0.001 0.000 0.306 91 H C -1.446 173.786 175.328 -0.160 0.000 0.965 91 H CA -0.507 55.093 56.048 -0.746 0.000 1.408 91 H CB 1.008 30.218 29.762 -0.920 0.000 1.406 91 H HN 0.337 nan 8.280 nan 0.000 0.576 92 P HA -0.108 nan 4.420 nan 0.000 0.222 92 P C 0.433 177.864 177.300 0.218 0.000 1.147 92 P CA 1.265 64.450 63.100 0.141 0.000 0.790 92 P CB 0.240 31.999 31.700 0.098 0.000 0.780 93 R N -1.581 119.151 120.500 0.386 0.000 2.552 93 R HA 0.127 4.468 4.340 0.001 0.000 0.314 93 R C 0.181 176.512 176.300 0.052 0.000 1.041 93 R CA -0.720 55.475 56.100 0.158 0.000 1.076 93 R CB -0.440 29.921 30.300 0.102 0.000 1.290 93 R HN 0.108 nan 8.270 nan 0.000 0.563 94 Y N 2.455 122.756 120.300 0.002 0.000 2.745 94 Y HA -0.074 4.477 4.550 0.001 0.000 0.335 94 Y C 0.109 176.008 175.900 -0.000 0.000 1.212 94 Y CA -0.536 57.557 58.100 -0.011 0.000 1.535 94 Y CB 0.010 38.525 38.460 0.092 0.000 1.220 94 Y HN -0.066 nan 8.280 nan 0.000 0.531 95 N N 8.649 127.162 118.700 -0.311 0.000 3.034 95 N HA 0.008 4.749 4.740 0.001 0.000 0.265 95 N C -0.081 175.044 175.510 -0.640 0.000 1.166 95 N CA -0.498 52.251 53.050 -0.501 0.000 1.081 95 N CB -0.285 38.020 38.487 -0.303 0.000 1.378 95 N HN 0.805 nan 8.380 nan 0.000 0.520 96 W N 2.985 123.741 121.300 -0.906 0.000 2.888 96 W HA 0.118 4.779 4.660 0.001 0.000 0.412 96 W C 0.890 177.212 176.519 -0.328 0.000 0.916 96 W CA -0.568 56.393 57.345 -0.641 0.000 2.070 96 W CB -0.987 28.124 29.460 -0.582 0.000 0.838 96 W HN 0.512 nan 8.180 nan 0.000 0.717 97 E N 3.032 123.032 120.200 -0.333 0.000 2.464 97 E HA -0.383 3.967 4.350 0.001 0.000 0.250 97 E C 1.091 177.511 176.600 -0.300 0.000 1.063 97 E CA 3.248 59.485 56.400 -0.273 0.000 1.155 97 E CB -0.279 29.271 29.700 -0.249 0.000 1.041 97 E HN 0.476 nan 8.360 nan 0.000 0.495 98 N N -1.540 116.971 118.700 -0.316 0.000 2.193 98 N HA 0.068 4.809 4.740 0.001 0.000 0.236 98 N C 0.071 175.353 175.510 -0.381 0.000 1.347 98 N CA 0.463 53.262 53.050 -0.417 0.000 0.812 98 N CB -0.251 38.042 38.487 -0.323 0.000 1.297 98 N HN 0.339 nan 8.380 nan 0.000 0.499 99 L N -0.267 120.824 121.223 -0.221 0.000 3.843 99 L HA -0.241 4.100 4.340 0.001 0.000 0.411 99 L C -0.522 176.425 176.870 0.128 0.000 1.205 99 L CA 0.732 55.593 54.840 0.035 0.000 0.945 99 L CB -1.868 40.238 42.059 0.078 0.000 1.929 99 L HN 0.212 nan 8.230 nan 0.000 0.934 100 D N 1.791 122.200 120.400 0.015 0.000 2.493 100 D HA 0.137 4.777 4.640 0.001 0.000 0.240 100 D C 0.884 177.213 176.300 0.049 0.000 1.142 100 D CA 0.518 54.534 54.000 0.026 0.000 0.872 100 D CB 0.381 41.149 40.800 -0.053 0.000 1.173 100 D HN 0.227 nan 8.370 nan 0.000 0.467 101 R N 1.933 122.438 120.500 0.008 0.000 3.261 101 R HA -0.199 4.141 4.340 0.001 0.000 0.257 101 R C -0.804 175.511 176.300 0.025 0.000 1.014 101 R CA 0.369 56.399 56.100 -0.117 0.000 0.681 101 R CB -1.633 28.380 30.300 -0.478 0.000 1.155 101 R HN 0.440 nan 8.270 nan 0.000 0.424 102 D N 1.473 121.947 120.400 0.123 0.000 2.508 102 D HA 0.341 4.982 4.640 0.001 0.000 0.224 102 D C -0.195 176.102 176.300 -0.004 0.000 1.171 102 D CA 0.144 54.197 54.000 0.089 0.000 1.006 102 D CB 0.138 41.099 40.800 0.269 0.000 1.073 102 D HN 0.395 nan 8.370 nan 0.000 0.513 103 I N 0.994 121.500 120.570 -0.105 0.000 2.827 103 I HA 0.676 4.847 4.170 0.001 0.000 0.298 103 I C -1.805 174.298 176.117 -0.024 0.000 1.235 103 I CA -0.581 60.714 61.300 -0.009 0.000 1.021 103 I CB 1.771 39.808 38.000 0.062 0.000 1.259 103 I HN 0.263 nan 8.210 nan 0.000 0.427 104 A N 6.869 129.790 122.820 0.168 0.000 2.594 104 A HA 0.802 5.123 4.320 0.001 0.000 0.295 104 A C -2.164 175.682 177.584 0.437 0.000 1.071 104 A CA -0.511 51.712 52.037 0.311 0.000 0.685 104 A CB 1.676 20.756 19.000 0.134 0.000 1.285 104 A HN 0.622 nan 8.150 nan 0.000 0.405 105 L N 1.177 122.734 121.223 0.556 0.000 2.346 105 L HA 0.698 5.039 4.340 0.001 0.000 0.274 105 L C -0.464 176.716 176.870 0.517 0.000 1.007 105 L CA -0.329 54.811 54.840 0.501 0.000 0.818 105 L CB 2.029 44.334 42.059 0.411 0.000 1.284 105 L HN 0.763 nan 8.230 nan 0.000 0.424 106 M N 3.446 123.309 119.600 0.437 0.000 2.190 106 M HA 0.376 4.857 4.480 0.001 0.000 0.312 106 M C -0.742 175.630 176.300 0.121 0.000 0.990 106 M CA -0.465 54.990 55.300 0.260 0.000 0.927 106 M CB 2.137 34.829 32.600 0.152 0.000 1.571 106 M HN 0.353 nan 8.290 nan 0.000 0.427 107 K N 4.207 124.534 120.400 -0.123 0.000 2.227 107 K HA 0.564 4.884 4.320 0.001 0.000 0.280 107 K C -1.123 175.278 176.600 -0.331 0.000 1.041 107 K CA -0.423 55.477 56.287 -0.645 0.000 0.905 107 K CB 0.865 32.852 32.500 -0.855 0.000 1.068 107 K HN 0.702 nan 8.250 nan 0.000 0.470 108 L N 4.640 125.675 121.223 -0.315 0.000 2.395 108 L HA 0.185 4.525 4.340 0.001 0.000 0.269 108 L C 1.488 178.266 176.870 -0.153 0.000 1.133 108 L CA -0.417 54.327 54.840 -0.160 0.000 0.812 108 L CB 0.828 42.827 42.059 -0.099 0.000 1.125 108 L HN 0.711 nan 8.230 nan 0.000 0.452 109 K N 1.034 121.378 120.400 -0.094 0.000 2.063 109 K HA -0.078 4.243 4.320 0.001 0.000 0.208 109 K C 0.050 176.609 176.600 -0.069 0.000 1.048 109 K CA 1.499 57.741 56.287 -0.075 0.000 0.928 109 K CB 0.070 32.541 32.500 -0.049 0.000 0.713 109 K HN 0.497 nan 8.250 nan 0.000 0.442 110 K N 0.173 120.537 120.400 -0.061 0.000 2.435 110 K HA 0.330 4.650 4.320 0.001 0.000 0.251 110 K C -2.816 173.749 176.600 -0.057 0.000 0.954 110 K CA -2.338 53.917 56.287 -0.053 0.000 0.820 110 K CB 1.852 34.330 32.500 -0.035 0.000 1.292 110 K HN -0.266 nan 8.250 nan 0.000 0.436 111 P HA -0.021 nan 4.420 nan 0.000 0.268 111 P C -0.660 176.606 177.300 -0.057 0.000 1.205 111 P CA -0.377 62.682 63.100 -0.069 0.000 0.771 111 P CB 0.588 32.231 31.700 -0.095 0.000 0.858 112 V N 2.945 122.842 119.914 -0.028 0.000 2.607 112 V HA 0.525 4.645 4.120 0.001 0.000 0.289 112 V C 0.023 176.076 176.094 -0.068 0.000 1.053 112 V CA -0.597 61.711 62.300 0.014 0.000 0.996 112 V CB 0.806 32.698 31.823 0.115 0.000 0.995 112 V HN 0.690 nan 8.190 nan 0.000 0.476 113 A N 6.625 129.429 122.820 -0.028 0.000 2.366 113 A HA 0.609 4.930 4.320 0.001 0.000 0.272 113 A C -0.403 177.256 177.584 0.125 0.000 1.135 113 A CA -0.340 51.658 52.037 -0.064 0.000 0.804 113 A CB -0.097 18.894 19.000 -0.014 0.000 1.064 113 A HN 0.658 nan 8.150 nan 0.000 0.499 114 F N 1.779 121.758 119.950 0.047 0.000 2.459 114 F HA 0.479 5.007 4.527 0.001 0.000 0.346 114 F C 1.293 177.133 175.800 0.066 0.000 1.128 114 F CA -0.126 57.915 58.000 0.067 0.000 1.268 114 F CB 0.791 39.835 39.000 0.072 0.000 1.161 114 F HN 0.745 nan 8.300 nan 0.000 0.583 115 S N -0.186 115.674 115.700 0.267 0.000 2.790 115 S HA 0.354 4.824 4.470 0.001 0.000 0.292 115 S C 0.136 174.707 174.600 -0.049 0.000 1.197 115 S CA -0.772 57.491 58.200 0.106 0.000 0.851 115 S CB 1.313 64.595 63.200 0.137 0.000 1.217 115 S HN 0.328 nan 8.310 nan 0.000 0.526 116 D N 0.067 120.286 120.400 -0.303 0.000 2.221 116 D HA 0.006 4.647 4.640 0.001 0.000 0.204 116 D C 0.788 176.687 176.300 -0.668 0.000 0.982 116 D CA 1.633 55.273 54.000 -0.599 0.000 0.857 116 D CB -0.312 39.921 40.800 -0.946 0.000 0.934 116 D HN 0.611 nan 8.370 nan 0.000 0.475 117 Y N -0.782 119.497 120.300 -0.034 0.000 2.444 117 Y HA 0.374 4.924 4.550 0.001 0.000 0.249 117 Y C 0.659 176.536 175.900 -0.039 0.000 1.134 117 Y CA -0.233 57.831 58.100 -0.060 0.000 1.261 117 Y CB 0.773 39.208 38.460 -0.041 0.000 1.143 117 Y HN -0.185 nan 8.280 nan 0.000 0.523 118 I N 0.520 121.152 120.570 0.104 0.000 2.468 118 I HA 0.338 4.508 4.170 0.001 0.000 0.284 118 I C -1.337 174.820 176.117 0.067 0.000 1.038 118 I CA -0.497 60.878 61.300 0.125 0.000 1.083 118 I CB 1.602 39.734 38.000 0.219 0.000 1.223 118 I HN 0.057 nan 8.210 nan 0.000 0.443 119 H N 7.186 126.157 119.070 -0.165 0.000 3.123 119 H HA 0.385 4.942 4.556 0.001 0.000 0.346 119 H C -2.947 172.309 175.328 -0.120 0.000 1.138 119 H CA -0.940 54.894 56.048 -0.357 0.000 1.273 119 H CB 3.032 32.672 29.762 -0.203 0.000 1.926 119 H HN 0.202 nan 8.280 nan 0.000 0.524 120 P HA 0.095 nan 4.420 nan 0.000 0.278 120 P C -0.501 176.839 177.300 0.067 0.000 1.238 120 P CA -0.313 62.703 63.100 -0.140 0.000 0.794 120 P CB 1.596 33.139 31.700 -0.262 0.000 0.955 121 V N 3.312 123.191 119.914 -0.058 0.000 2.785 121 V HA 0.143 4.263 4.120 0.001 0.000 0.300 121 V C 0.085 175.989 176.094 -0.318 0.000 1.062 121 V CA -0.319 61.656 62.300 -0.542 0.000 1.029 121 V CB 0.824 32.060 31.823 -0.979 0.000 1.024 121 V HN 0.698 nan 8.190 nan 0.000 0.477 122 C N 6.062 125.117 119.300 -0.408 0.000 2.604 122 C HA 0.404 4.865 4.460 0.001 0.000 0.396 122 C C 0.277 175.207 174.990 -0.099 0.000 1.282 122 C CA -0.848 57.982 59.018 -0.313 0.000 2.292 122 C CB -0.453 26.852 27.740 -0.725 0.000 2.633 122 C HN 0.695 nan 8.230 nan 0.000 0.620 123 L N 4.814 126.077 121.223 0.066 0.000 2.307 123 L HA 0.403 4.743 4.340 0.001 0.000 0.282 123 L C -1.818 175.268 176.870 0.360 0.000 1.051 123 L CA -1.375 53.583 54.840 0.197 0.000 0.804 123 L CB 0.918 43.063 42.059 0.144 0.000 1.197 123 L HN 0.466 nan 8.230 nan 0.000 0.431 124 P HA 0.096 nan 4.420 nan 0.000 0.274 124 P C -1.378 176.039 177.300 0.195 0.000 1.231 124 P CA -0.466 62.749 63.100 0.192 0.000 0.790 124 P CB 0.729 32.465 31.700 0.060 0.000 0.951 125 D N 0.012 120.414 120.400 0.003 0.000 2.387 125 D HA 0.177 4.818 4.640 0.001 0.000 0.251 125 D C 1.480 177.527 176.300 -0.422 0.000 1.141 125 D CA -0.857 53.133 54.000 -0.017 0.000 0.987 125 D CB 0.830 41.604 40.800 -0.042 0.000 1.116 125 D HN 0.260 nan 8.370 nan 0.000 0.491 126 R N -0.224 119.949 120.500 -0.545 0.000 2.117 126 R HA -0.242 4.098 4.340 0.001 0.000 0.243 126 R C 1.115 177.064 176.300 -0.585 0.000 1.143 126 R CA 1.639 57.134 56.100 -1.009 0.000 0.968 126 R CB -0.054 30.047 30.300 -0.331 0.000 0.863 126 R HN 0.524 nan 8.270 nan 0.000 0.444 127 E N -0.195 119.798 120.200 -0.344 0.000 2.112 127 E HA -0.002 4.349 4.350 0.001 0.000 0.190 127 E C 0.187 176.620 176.600 -0.279 0.000 0.979 127 E CA 0.933 57.183 56.400 -0.250 0.000 0.814 127 E CB 0.044 29.644 29.700 -0.166 0.000 0.762 127 E HN 0.153 nan 8.360 nan 0.000 0.460 128 T N 1.518 115.864 114.554 -0.346 0.000 2.784 128 T HA 0.191 4.541 4.350 0.001 0.000 0.291 128 T C 0.874 175.363 174.700 -0.352 0.000 0.942 128 T CA 0.357 62.215 62.100 -0.404 0.000 1.161 128 T CB 0.136 68.596 68.868 -0.679 0.000 0.885 128 T HN 0.196 nan 8.240 nan 0.000 0.534 129 L N 1.687 122.837 121.223 -0.122 0.000 2.299 129 L HA -0.142 4.198 4.340 0.001 0.000 0.474 129 L C 0.630 177.414 176.870 -0.143 0.000 0.727 129 L CA 0.397 55.233 54.840 -0.007 0.000 2.891 129 L CB -0.959 41.080 42.059 -0.034 0.000 0.888 129 L HN 0.538 nan 8.230 nan 0.000 0.680 130 L N 2.696 123.755 121.223 -0.274 0.000 2.391 130 L HA 0.174 4.514 4.340 0.001 0.000 0.249 130 L C 0.301 176.934 176.870 -0.395 0.000 1.308 130 L CA 0.643 55.257 54.840 -0.377 0.000 1.209 130 L CB -0.034 41.772 42.059 -0.422 0.000 1.401 130 L HN 0.215 nan 8.230 nan 0.000 0.416 131 Q N 1.252 120.753 119.800 -0.498 0.000 2.347 131 Q HA 0.541 4.881 4.340 0.001 0.000 0.271 131 Q C -0.273 175.487 176.000 -0.400 0.000 1.064 131 Q CA -0.840 54.620 55.803 -0.572 0.000 0.800 131 Q CB 2.813 30.916 28.738 -1.058 0.000 1.304 131 Q HN 0.503 nan 8.270 nan 0.000 0.438 132 A N 0.859 123.528 122.820 -0.253 0.000 2.567 132 A HA 0.374 4.694 4.320 0.001 0.000 0.240 132 A C 1.237 178.791 177.584 -0.049 0.000 1.053 132 A CA 1.359 53.315 52.037 -0.134 0.000 0.755 132 A CB -0.616 18.319 19.000 -0.109 0.000 0.978 132 A HN 1.084 nan 8.150 nan 0.000 0.507 133 G N 0.829 109.642 108.800 0.022 0.000 2.317 133 G HA2 -0.234 3.726 3.960 0.001 0.000 0.227 133 G HA3 -0.234 3.726 3.960 0.001 0.000 0.227 133 G C 0.132 175.160 174.900 0.212 0.000 1.042 133 G CA 0.348 45.514 45.100 0.111 0.000 0.623 133 G HN 0.822 nan 8.290 nan 0.000 0.509 134 Y N 2.207 122.473 120.300 -0.057 0.000 2.425 134 Y HA 0.526 5.077 4.550 0.001 0.000 0.331 134 Y C 1.172 177.051 175.900 -0.035 0.000 1.157 134 Y CA -0.531 57.535 58.100 -0.056 0.000 1.372 134 Y CB 0.627 39.039 38.460 -0.080 0.000 1.253 134 Y HN 0.128 nan 8.280 nan 0.000 0.536 135 K N 2.017 122.454 120.400 0.063 0.000 2.156 135 K HA 0.607 4.927 4.320 0.001 0.000 0.271 135 K C 0.370 176.941 176.600 -0.049 0.000 0.995 135 K CA -0.484 55.809 56.287 0.011 0.000 0.890 135 K CB 1.374 33.861 32.500 -0.023 0.000 1.073 135 K HN 0.871 nan 8.250 nan 0.000 0.454 136 G N 1.361 110.046 108.800 -0.192 0.000 2.932 136 G HA2 0.539 4.499 3.960 0.001 0.000 0.283 136 G HA3 0.539 4.499 3.960 0.001 0.000 0.283 136 G C -1.274 173.227 174.900 -0.665 0.000 1.336 136 G CA -0.593 44.078 45.100 -0.714 0.000 1.056 136 G HN 0.526 nan 8.290 nan 0.000 0.522 137 R N -0.881 119.216 120.500 -0.672 0.000 2.628 137 R HA 0.609 4.949 4.340 0.001 0.000 0.288 137 R C -1.760 174.376 176.300 -0.272 0.000 0.980 137 R CA -0.447 55.477 56.100 -0.293 0.000 0.891 137 R CB 2.235 32.510 30.300 -0.042 0.000 1.188 137 R HN 0.344 nan 8.270 nan 0.000 0.450 138 V N 3.013 122.864 119.914 -0.104 0.000 2.604 138 V HA 0.527 4.647 4.120 0.001 0.000 0.305 138 V C -0.257 175.843 176.094 0.011 0.000 1.043 138 V CA -0.651 61.672 62.300 0.038 0.000 0.888 138 V CB 1.925 33.866 31.823 0.196 0.000 0.995 138 V HN 0.993 nan 8.190 nan 0.000 0.429 139 T N 0.563 115.118 114.554 0.001 0.000 2.907 139 T HA 0.972 5.323 4.350 0.001 0.000 0.292 139 T C -0.144 174.477 174.700 -0.132 0.000 1.043 139 T CA -0.364 61.671 62.100 -0.107 0.000 1.003 139 T CB 2.173 70.933 68.868 -0.180 0.000 1.084 139 T HN 1.428 nan 8.240 nan 0.000 0.483 140 G N -0.295 108.342 108.800 -0.272 0.000 2.328 140 G HA2 0.399 4.360 3.960 0.001 0.000 0.295 140 G HA3 0.399 4.360 3.960 0.001 0.000 0.295 140 G C -1.258 173.468 174.900 -0.290 0.000 1.413 140 G CA -0.871 44.075 45.100 -0.257 0.000 0.817 140 G HN 0.676 nan 8.290 nan 0.000 0.546 141 W N 1.145 122.471 121.300 0.043 0.000 3.102 141 W HA 0.385 5.045 4.660 0.001 0.000 0.401 141 W C 1.052 177.595 176.519 0.040 0.000 1.070 141 W CA -0.144 57.217 57.345 0.027 0.000 1.921 141 W CB 0.876 30.351 29.460 0.025 0.000 1.118 141 W HN 0.804 nan 8.180 nan 0.000 0.647 142 G N 1.152 110.080 108.800 0.215 0.000 2.611 142 G HA2 0.046 4.007 3.960 0.001 0.000 0.273 142 G HA3 0.046 4.007 3.960 0.001 0.000 0.273 142 G C 0.111 175.084 174.900 0.122 0.000 1.305 142 G CA -0.645 44.553 45.100 0.162 0.000 1.010 142 G HN 0.097 nan 8.290 nan 0.000 0.509 143 N N -0.812 117.948 118.700 0.101 0.000 2.395 143 N HA 0.006 4.747 4.740 0.001 0.000 0.246 143 N C 1.237 176.788 175.510 0.068 0.000 1.246 143 N CA -0.297 52.800 53.050 0.079 0.000 0.879 143 N CB 1.033 39.561 38.487 0.068 0.000 1.098 143 N HN 0.298 nan 8.380 nan 0.000 0.444 144 L N 0.900 122.158 121.223 0.058 0.000 2.418 144 L HA 0.102 4.443 4.340 0.001 0.000 0.218 144 L C 0.404 177.300 176.870 0.043 0.000 1.125 144 L CA 0.924 55.792 54.840 0.048 0.000 0.835 144 L CB -0.171 41.913 42.059 0.042 0.000 0.953 144 L HN 0.459 nan 8.230 nan 0.000 0.454 145 K N -0.280 120.146 120.400 0.044 0.000 2.532 145 K HA 0.260 4.580 4.320 0.001 0.000 0.265 145 K C -0.620 176.004 176.600 0.041 0.000 0.948 145 K CA -0.745 55.565 56.287 0.038 0.000 0.842 145 K CB 2.666 35.185 32.500 0.032 0.000 1.392 145 K HN -0.148 nan 8.250 nan 0.000 0.436 151 Q N 1.491 121.322 119.800 0.050 0.000 2.345 151 Q HA 0.574 4.915 4.340 0.001 0.000 0.268 151 Q C -2.604 173.437 176.000 0.068 0.000 1.054 151 Q CA -1.779 54.064 55.803 0.067 0.000 0.835 151 Q CB 2.349 31.126 28.738 0.065 0.000 1.339 151 Q HN 0.365 nan 8.270 nan 0.000 0.447 152 P HA 0.159 nan 4.420 nan 0.000 0.282 152 P C 0.413 177.765 177.300 0.087 0.000 1.249 152 P CA -0.208 62.941 63.100 0.082 0.000 0.806 152 P CB 1.390 33.144 31.700 0.091 0.000 0.984 153 S N 1.498 117.229 115.700 0.053 0.000 2.368 153 S HA 0.009 4.480 4.470 0.001 0.000 0.224 153 S C 0.890 175.511 174.600 0.034 0.000 1.029 153 S CA 1.088 59.311 58.200 0.038 0.000 0.988 153 S CB -0.427 62.787 63.200 0.022 0.000 0.838 153 S HN 0.478 nan 8.310 nan 0.000 0.462 154 V N -0.939 118.975 119.914 -0.000 0.000 3.102 154 V HA 0.672 4.793 4.120 0.001 0.000 0.312 154 V C -0.312 175.713 176.094 -0.115 0.000 1.135 154 V CA -1.502 60.723 62.300 -0.125 0.000 1.022 154 V CB 1.158 32.700 31.823 -0.467 0.000 1.056 154 V HN 0.224 nan 8.190 nan 0.000 0.436 155 L N 2.898 123.961 121.223 -0.266 0.000 2.653 155 L HA 0.169 4.509 4.340 0.001 0.000 0.288 155 L C 0.279 176.940 176.870 -0.349 0.000 1.243 155 L CA 1.376 55.839 54.840 -0.628 0.000 0.906 155 L CB -0.247 41.447 42.059 -0.609 0.000 1.154 155 L HN 0.855 nan 8.230 nan 0.000 0.498 156 Q N 3.606 123.208 119.800 -0.329 0.000 2.248 156 Q HA 0.630 4.970 4.340 0.001 0.000 0.263 156 Q C -1.086 174.821 176.000 -0.155 0.000 1.007 156 Q CA -0.583 55.122 55.803 -0.164 0.000 0.877 156 Q CB 2.335 31.017 28.738 -0.092 0.000 1.315 156 Q HN 0.544 nan 8.270 nan 0.000 0.454 157 V N 1.003 120.865 119.914 -0.086 0.000 2.760 157 V HA 0.727 4.848 4.120 0.001 0.000 0.309 157 V C -1.536 174.548 176.094 -0.016 0.000 1.077 157 V CA -0.651 61.609 62.300 -0.067 0.000 0.910 157 V CB 2.253 34.030 31.823 -0.078 0.000 1.008 157 V HN 0.523 nan 8.190 nan 0.000 0.424 158 V N 6.298 126.213 119.914 0.002 0.000 2.888 158 V HA 0.676 4.796 4.120 0.001 0.000 0.309 158 V C -1.193 174.917 176.094 0.026 0.000 1.114 158 V CA -0.678 61.646 62.300 0.039 0.000 0.940 158 V CB 2.671 34.539 31.823 0.075 0.000 1.021 158 V HN 0.985 nan 8.190 nan 0.000 0.426 159 N N 5.941 124.670 118.700 0.049 0.000 2.421 159 N HA 0.720 5.461 4.740 0.001 0.000 0.285 159 N C -1.181 174.347 175.510 0.030 0.000 1.027 159 N CA -0.180 52.880 53.050 0.016 0.000 0.918 159 N CB 1.871 40.385 38.487 0.045 0.000 1.152 159 N HN 0.595 nan 8.380 nan 0.000 0.485 160 L N 2.331 123.523 121.223 -0.053 0.000 2.422 160 L HA 0.530 4.871 4.340 0.001 0.000 0.264 160 L C -2.464 174.337 176.870 -0.114 0.000 0.984 160 L CA -1.927 52.828 54.840 -0.141 0.000 0.819 160 L CB 3.167 45.237 42.059 0.019 0.000 1.330 160 L HN 0.263 nan 8.230 nan 0.000 0.410 161 P HA 0.254 nan 4.420 nan 0.000 0.279 161 P C -0.355 176.936 177.300 -0.015 0.000 1.239 161 P CA -0.243 62.794 63.100 -0.105 0.000 0.789 161 P CB 1.007 32.606 31.700 -0.168 0.000 0.933 162 I N 2.078 122.673 120.570 0.041 0.000 2.752 162 I HA 0.026 4.197 4.170 0.001 0.000 0.287 162 I C 0.642 176.709 176.117 -0.083 0.000 1.188 162 I CA 0.189 61.470 61.300 -0.031 0.000 1.427 162 I CB 0.385 38.316 38.000 -0.116 0.000 1.365 162 I HN 0.062 nan 8.210 nan 0.000 0.585 163 V N 5.321 125.153 119.914 -0.137 0.000 2.667 163 V HA 0.203 4.324 4.120 0.001 0.000 0.308 163 V C -0.153 175.828 176.094 -0.188 0.000 1.048 163 V CA -0.900 61.272 62.300 -0.212 0.000 0.928 163 V CB 1.849 33.403 31.823 -0.449 0.000 1.004 163 V HN 0.641 nan 8.190 nan 0.000 0.444 164 E N 2.344 122.447 120.200 -0.162 0.000 2.442 164 E HA 0.079 4.430 4.350 0.001 0.000 0.262 164 E C 1.078 177.610 176.600 -0.113 0.000 1.004 164 E CA 0.186 56.516 56.400 -0.116 0.000 0.928 164 E CB 0.331 29.979 29.700 -0.086 0.000 0.937 164 E HN 0.391 nan 8.360 nan 0.000 0.446 165 R N 3.375 123.837 120.500 -0.064 0.000 2.096 165 R HA -0.107 4.233 4.340 0.001 0.000 0.235 165 R C -0.831 175.465 176.300 -0.008 0.000 1.127 165 R CA 1.294 57.380 56.100 -0.023 0.000 0.968 165 R CB -1.177 29.130 30.300 0.012 0.000 0.861 165 R HN 0.474 nan 8.270 nan 0.000 0.440 166 P HA -0.085 nan 4.420 nan 0.000 0.218 166 P C 1.395 178.692 177.300 -0.004 0.000 1.149 166 P CA 0.941 64.043 63.100 0.003 0.000 0.817 166 P CB 0.057 31.756 31.700 -0.001 0.000 0.785 167 V N -0.667 119.215 119.914 -0.054 0.000 2.358 167 V HA -0.258 3.863 4.120 0.001 0.000 0.246 167 V C 2.506 178.532 176.094 -0.113 0.000 1.047 167 V CA 1.858 64.104 62.300 -0.090 0.000 1.035 167 V CB -1.512 30.208 31.823 -0.172 0.000 0.658 167 V HN 0.203 nan 8.190 nan 0.000 0.452 168 c N -0.003 118.506 118.600 -0.153 0.000 2.413 168 c HA -0.186 4.384 4.570 0.001 0.000 0.276 168 c C 2.766 177.003 174.090 0.246 0.000 1.236 168 c CA 1.094 57.408 56.329 -0.024 0.000 1.735 168 c CB -1.016 41.457 42.510 -0.062 0.000 2.031 168 c HN 0.537 nan 8.230 nan 0.000 0.474 169 K N 0.632 121.133 120.400 0.168 0.000 2.026 169 K HA -0.149 4.171 4.320 0.001 0.000 0.208 169 K C 1.346 178.029 176.600 0.138 0.000 1.048 169 K CA 1.649 58.033 56.287 0.161 0.000 0.929 169 K CB -0.316 32.245 32.500 0.103 0.000 0.713 169 K HN 0.445 nan 8.250 nan 0.000 0.439 170 D N 0.035 120.501 120.400 0.110 0.000 2.371 170 D HA -0.067 4.574 4.640 0.001 0.000 0.221 170 D C 1.606 177.990 176.300 0.139 0.000 0.986 170 D CA 0.760 54.821 54.000 0.102 0.000 0.899 170 D CB 0.097 40.943 40.800 0.076 0.000 0.902 170 D HN 0.195 nan 8.370 nan 0.000 0.530 171 S N -1.705 114.116 115.700 0.202 0.000 2.528 171 S HA 0.059 4.530 4.470 0.001 0.000 0.219 171 S C 0.934 175.672 174.600 0.230 0.000 0.985 171 S CA -0.069 58.289 58.200 0.263 0.000 0.914 171 S CB 0.550 64.016 63.200 0.443 0.000 0.776 171 S HN 0.069 nan 8.310 nan 0.000 0.526 172 T N 0.037 114.710 114.554 0.199 0.000 2.868 172 T HA 0.487 4.838 4.350 0.001 0.000 0.306 172 T C -0.132 174.625 174.700 0.095 0.000 1.224 172 T CA -0.818 61.380 62.100 0.163 0.000 1.012 172 T CB 1.612 70.605 68.868 0.209 0.000 1.221 172 T HN 0.148 nan 8.240 nan 0.000 0.499 173 R N 1.261 121.793 120.500 0.052 0.000 2.280 173 R HA 0.263 4.603 4.340 0.001 0.000 0.195 173 R C 0.576 176.858 176.300 -0.030 0.000 0.935 173 R CA -0.091 56.015 56.100 0.010 0.000 1.033 173 R CB 0.076 30.373 30.300 -0.005 0.000 0.964 173 R HN 0.431 nan 8.270 nan 0.000 0.489 174 I N 2.201 122.739 120.570 -0.053 0.000 2.648 174 I HA -0.015 4.156 4.170 0.001 0.000 0.284 174 I C 0.868 176.939 176.117 -0.077 0.000 1.153 174 I CA -0.092 61.119 61.300 -0.148 0.000 1.426 174 I CB 0.201 37.992 38.000 -0.348 0.000 1.381 174 I HN 0.045 nan 8.210 nan 0.000 0.571 175 R N 6.113 126.554 120.500 -0.097 0.000 2.351 175 R HA 0.213 4.554 4.340 0.001 0.000 0.318 175 R C -0.693 175.599 176.300 -0.013 0.000 1.055 175 R CA -0.477 55.595 56.100 -0.046 0.000 0.968 175 R CB 0.324 30.587 30.300 -0.061 0.000 0.974 175 R HN 0.361 nan 8.270 nan 0.000 0.439 176 I N 4.539 125.141 120.570 0.053 0.000 2.365 176 I HA 0.127 4.298 4.170 0.001 0.000 0.291 176 I C 1.030 177.211 176.117 0.106 0.000 1.004 176 I CA -0.112 61.266 61.300 0.129 0.000 1.311 176 I CB 1.146 39.273 38.000 0.213 0.000 1.401 176 I HN 0.695 nan 8.210 nan 0.000 0.491 177 T N 0.655 115.281 114.554 0.119 0.000 2.937 177 T HA 0.347 4.697 4.350 0.001 0.000 0.283 177 T C 0.605 175.370 174.700 0.108 0.000 1.012 177 T CA -0.639 61.510 62.100 0.082 0.000 0.997 177 T CB 1.618 70.514 68.868 0.047 0.000 1.136 177 T HN 0.424 nan 8.240 nan 0.000 0.551 178 D N 0.477 120.916 120.400 0.065 0.000 2.378 178 D HA -0.016 4.625 4.640 0.001 0.000 0.222 178 D C 0.983 177.308 176.300 0.043 0.000 0.980 178 D CA 0.574 54.607 54.000 0.055 0.000 0.907 178 D CB -0.138 40.664 40.800 0.003 0.000 0.899 178 D HN 0.489 nan 8.370 nan 0.000 0.527 179 N N 0.020 118.758 118.700 0.063 0.000 2.314 179 N HA 0.086 4.827 4.740 0.001 0.000 0.200 179 N C 0.124 175.766 175.510 0.219 0.000 1.135 179 N CA 0.210 53.315 53.050 0.091 0.000 0.835 179 N CB 0.535 39.036 38.487 0.024 0.000 0.989 179 N HN 0.275 nan 8.380 nan 0.000 0.478 180 M N 0.228 119.983 119.600 0.259 0.000 2.572 180 M HA 0.473 4.954 4.480 0.001 0.000 0.299 180 M C -1.111 175.372 176.300 0.305 0.000 1.205 180 M CA -1.058 54.394 55.300 0.253 0.000 0.876 180 M CB 2.453 35.245 32.600 0.321 0.000 1.728 180 M HN -0.071 nan 8.290 nan 0.000 0.458 181 F N 0.043 120.047 119.950 0.089 0.000 2.629 181 F HA 0.928 5.456 4.527 0.001 0.000 0.316 181 F C -0.794 174.849 175.800 -0.261 0.000 1.081 181 F CA -1.358 56.595 58.000 -0.079 0.000 0.954 181 F CB 0.918 39.816 39.000 -0.169 0.000 1.337 181 F HN 0.835 nan 8.300 nan 0.000 0.474 182 c N 1.627 120.032 118.600 -0.324 0.000 2.667 182 c HA 1.022 5.593 4.570 0.001 0.000 0.323 182 c C -0.537 173.424 174.090 -0.214 0.000 1.214 182 c CA -0.115 55.828 56.329 -0.645 0.000 1.721 182 c CB 0.761 42.440 42.510 -1.385 0.000 2.275 182 c HN 1.529 nan 8.230 nan 0.000 0.491 183 A N 1.458 124.230 122.820 -0.080 0.000 2.488 183 A HA 0.718 5.039 4.320 0.001 0.000 0.298 183 A C -1.522 176.174 177.584 0.187 0.000 1.044 183 A CA -0.425 51.642 52.037 0.051 0.000 0.693 183 A CB 0.596 19.620 19.000 0.039 0.000 1.272 183 A HN 0.895 nan 8.150 nan 0.000 0.402 184 Y N 1.224 121.623 120.300 0.166 0.000 2.301 184 Y HA 0.278 4.828 4.550 0.001 0.000 0.328 184 Y C 1.590 177.584 175.900 0.158 0.000 1.242 184 Y CA 0.132 58.322 58.100 0.150 0.000 1.323 184 Y CB 1.133 39.641 38.460 0.079 0.000 1.266 184 Y HN 0.743 nan 8.280 nan 0.000 0.527 185 K N 1.050 121.670 120.400 0.367 0.000 2.365 185 K HA -0.001 4.319 4.320 0.001 0.000 0.197 185 K C 0.058 176.749 176.600 0.151 0.000 1.042 185 K CA 0.234 56.682 56.287 0.268 0.000 0.987 185 K CB -0.036 32.611 32.500 0.245 0.000 0.779 185 K HN 0.606 nan 8.250 nan 0.000 0.484 186 K N 1.102 121.278 120.400 -0.374 0.000 2.406 186 K HA -0.262 4.058 4.320 0.001 0.000 0.443 186 K C -0.081 176.271 176.600 -0.412 0.000 2.139 186 K CA 1.170 57.132 56.287 -0.541 0.000 1.603 186 K CB -0.106 31.761 32.500 -1.055 0.000 0.989 186 K HN 0.227 nan 8.250 nan 0.000 0.477 187 R N -0.550 119.853 120.500 -0.162 0.000 3.045 187 R HA 0.784 5.125 4.340 0.001 0.000 0.245 187 R C -0.319 176.107 176.300 0.211 0.000 1.333 187 R CA -0.778 55.369 56.100 0.079 0.000 1.036 187 R CB 2.001 32.320 30.300 0.032 0.000 1.340 187 R HN 0.863 nan 8.270 nan 0.000 0.488 188 G N 0.567 109.472 108.800 0.176 0.000 2.402 188 G HA2 0.263 4.224 3.960 0.001 0.000 0.666 188 G HA3 0.263 4.224 3.960 0.001 0.000 0.666 188 G C -2.032 172.956 174.900 0.146 0.000 1.402 188 G CA -0.587 44.608 45.100 0.158 0.000 0.920 188 G HN 0.596 nan 8.290 nan 0.000 0.651 189 D N -0.789 119.685 120.400 0.123 0.000 2.742 189 D HA 0.729 5.369 4.640 0.001 0.000 0.262 189 D C 0.426 176.799 176.300 0.123 0.000 1.240 189 D CA 0.700 54.774 54.000 0.124 0.000 0.752 189 D CB 1.526 42.374 40.800 0.081 0.000 1.290 189 D HN 1.271 nan 8.370 nan 0.000 0.420 190 A N 0.228 123.133 122.820 0.141 0.000 2.310 190 A HA 0.659 4.980 4.320 0.001 0.000 0.260 190 A C 0.230 177.864 177.584 0.084 0.000 1.112 190 A CA 0.025 52.132 52.037 0.118 0.000 0.804 190 A CB 0.428 19.500 19.000 0.121 0.000 1.081 190 A HN 0.713 nan 8.150 nan 0.000 0.499 191 c N -1.445 117.207 118.600 0.086 0.000 3.276 191 c HA 0.505 5.075 4.570 0.001 0.000 0.370 191 c C -0.210 173.939 174.090 0.097 0.000 1.624 191 c CA -0.542 55.836 56.329 0.082 0.000 1.179 191 c CB 0.693 43.247 42.510 0.074 0.000 1.909 191 c HN 1.014 nan 8.230 nan 0.000 0.434 192 E N 0.128 120.384 120.200 0.094 0.000 2.452 192 E HA 0.363 4.714 4.350 0.001 0.000 0.261 192 E C 1.073 177.743 176.600 0.117 0.000 0.987 192 E CA 1.495 57.958 56.400 0.106 0.000 0.926 192 E CB 0.329 30.081 29.700 0.087 0.000 0.934 192 E HN 1.454 nan 8.360 nan 0.000 0.452 193 G N 4.681 113.562 108.800 0.134 0.000 2.268 193 G HA2 -0.268 3.692 3.960 0.001 0.000 0.240 193 G HA3 -0.268 3.692 3.960 0.001 0.000 0.240 193 G C 0.699 175.705 174.900 0.176 0.000 1.010 193 G CA 0.359 45.549 45.100 0.150 0.000 0.618 193 G HN 0.671 nan 8.290 nan 0.000 0.516 194 D N 1.094 121.589 120.400 0.159 0.000 2.289 194 D HA 0.167 4.807 4.640 0.001 0.000 0.207 194 D C 1.544 177.938 176.300 0.157 0.000 0.966 194 D CA 0.856 54.948 54.000 0.154 0.000 0.868 194 D CB -0.029 40.847 40.800 0.127 0.000 0.943 194 D HN 0.402 nan 8.370 nan 0.000 0.514 195 S N -0.778 115.020 115.700 0.162 0.000 2.558 195 S HA 0.288 4.759 4.470 0.001 0.000 0.287 195 S C 1.580 176.239 174.600 0.099 0.000 1.321 195 S CA 0.777 59.075 58.200 0.162 0.000 1.048 195 S CB 0.980 64.336 63.200 0.260 0.000 0.844 195 S HN 0.460 nan 8.310 nan 0.000 0.512 196 G N 1.663 110.513 108.800 0.083 0.000 2.267 196 G HA2 -0.206 3.754 3.960 0.001 0.000 0.257 196 G HA3 -0.206 3.754 3.960 0.001 0.000 0.257 196 G C 0.451 175.440 174.900 0.150 0.000 0.998 196 G CA 0.064 45.211 45.100 0.077 0.000 0.620 196 G HN 1.133 nan 8.290 nan 0.000 0.529 197 G N 0.727 109.631 108.800 0.174 0.000 2.634 197 G HA2 0.589 4.550 3.960 0.001 0.000 0.255 197 G HA3 0.589 4.550 3.960 0.001 0.000 0.255 197 G C -2.114 172.927 174.900 0.235 0.000 1.205 197 G CA -0.242 44.976 45.100 0.196 0.000 0.884 197 G HN 0.359 nan 8.290 nan 0.000 0.549 198 P HA 0.298 nan 4.420 nan 0.000 0.288 198 P C -1.373 176.106 177.300 0.299 0.000 1.267 198 P CA -0.606 62.651 63.100 0.263 0.000 0.815 198 P CB 1.452 33.285 31.700 0.222 0.000 0.989 199 F N 4.920 124.975 119.950 0.174 0.000 2.361 199 F HA 0.393 4.920 4.527 0.001 0.000 0.364 199 F C -0.425 175.449 175.800 0.122 0.000 1.117 199 F CA -0.563 57.494 58.000 0.094 0.000 1.071 199 F CB 0.610 39.586 39.000 -0.041 0.000 1.188 199 F HN 0.159 nan 8.300 nan 0.000 0.464 200 V N 4.306 124.188 119.914 -0.054 0.000 2.919 200 V HA 0.718 4.839 4.120 0.001 0.000 0.316 200 V C -0.646 175.499 176.094 0.085 0.000 1.077 200 V CA -0.975 61.394 62.300 0.115 0.000 0.977 200 V CB 2.095 34.041 31.823 0.205 0.000 1.039 200 V HN 0.801 nan 8.190 nan 0.000 0.441 201 M N 2.275 121.992 119.600 0.195 0.000 2.446 201 M HA 0.515 4.995 4.480 0.001 0.000 0.294 201 M C -0.915 175.314 176.300 -0.119 0.000 1.158 201 M CA -0.534 54.791 55.300 0.041 0.000 0.899 201 M CB 2.796 35.406 32.600 0.017 0.000 1.687 201 M HN 0.782 nan 8.290 nan 0.000 0.455 202 K N 1.371 121.418 120.400 -0.589 0.000 2.253 202 K HA 0.345 4.665 4.320 0.001 0.000 0.277 202 K C 0.337 176.694 176.600 -0.405 0.000 1.053 202 K CA -0.115 55.620 56.287 -0.919 0.000 0.892 202 K CB 1.419 32.961 32.500 -1.596 0.000 1.102 202 K HN 0.758 nan 8.250 nan 0.000 0.469 203 S N 3.893 119.482 115.700 -0.183 0.000 2.159 203 S HA -0.175 4.295 4.470 0.001 0.000 0.163 203 S C 0.854 175.368 174.600 -0.143 0.000 1.394 203 S CA 1.476 59.618 58.200 -0.097 0.000 2.434 203 S CB -0.238 62.996 63.200 0.058 0.000 0.341 203 S HN 1.018 nan 8.310 nan 0.000 0.348 204 N N 2.173 120.872 118.700 -0.003 0.000 2.231 204 N HA -0.349 4.392 4.740 0.001 0.000 0.232 204 N C 0.380 175.891 175.510 0.001 0.000 1.357 204 N CA 1.866 54.926 53.050 0.017 0.000 0.795 204 N CB -2.365 36.158 38.487 0.060 0.000 1.266 204 N HN 0.850 nan 8.380 nan 0.000 0.616 205 N N -1.655 117.021 118.700 -0.040 0.000 2.850 205 N HA -0.255 4.485 4.740 0.001 0.000 0.249 205 N C -1.225 174.226 175.510 -0.098 0.000 1.060 205 N CA 0.890 53.890 53.050 -0.083 0.000 0.825 205 N CB -0.695 37.767 38.487 -0.042 0.000 1.132 205 N HN 0.651 nan 8.380 nan 0.000 0.564 206 R N -0.369 120.084 120.500 -0.078 0.000 2.540 206 R HA 0.314 4.654 4.340 0.001 0.000 0.287 206 R C -0.709 175.455 176.300 -0.226 0.000 0.980 206 R CA -0.488 55.539 56.100 -0.122 0.000 0.966 206 R CB 0.621 30.798 30.300 -0.205 0.000 1.106 206 R HN 0.081 nan 8.270 nan 0.000 0.480 207 W N 2.034 123.192 121.300 -0.237 0.000 2.316 207 W HA 0.261 4.921 4.660 0.001 0.000 0.311 207 W C -0.457 175.741 176.519 -0.535 0.000 1.217 207 W CA 0.074 57.258 57.345 -0.268 0.000 1.199 207 W CB 0.503 29.799 29.460 -0.273 0.000 1.202 207 W HN 0.404 nan 8.180 nan 0.000 0.528 208 Y N 1.330 121.618 120.300 -0.019 0.000 2.393 208 Y HA 0.220 4.771 4.550 0.001 0.000 0.341 208 Y C 0.197 176.080 175.900 -0.029 0.000 0.988 208 Y CA -1.305 56.761 58.100 -0.057 0.000 1.078 208 Y CB 1.791 40.230 38.460 -0.036 0.000 1.203 208 Y HN 0.300 nan 8.280 nan 0.000 0.453 209 Q N 3.372 123.229 119.800 0.096 0.000 2.361 209 Q HA 0.199 4.540 4.340 0.001 0.000 0.250 209 Q C -0.011 176.125 176.000 0.228 0.000 1.023 209 Q CA -0.359 55.518 55.803 0.124 0.000 0.915 209 Q CB 0.600 29.375 28.738 0.062 0.000 1.238 209 Q HN 0.760 nan 8.270 nan 0.000 0.451 210 M N 1.899 121.675 119.600 0.292 0.000 2.486 210 M HA 0.276 4.757 4.480 0.001 0.000 0.264 210 M C 0.730 177.250 176.300 0.366 0.000 1.125 210 M CA 0.544 55.995 55.300 0.251 0.000 1.144 210 M CB 0.117 32.814 32.600 0.162 0.000 1.353 210 M HN 0.559 nan 8.290 nan 0.000 0.466 211 G N 0.270 109.372 108.800 0.504 0.000 2.642 211 G HA2 0.738 4.698 3.960 0.001 0.000 0.293 211 G HA3 0.738 4.698 3.960 0.001 0.000 0.293 211 G C -1.393 173.740 174.900 0.389 0.000 1.341 211 G CA -0.575 44.799 45.100 0.457 0.000 0.916 211 G HN 0.127 nan 8.290 nan 0.000 0.474 212 I N 0.688 121.445 120.570 0.311 0.000 2.465 212 I HA 0.256 4.427 4.170 0.001 0.000 0.291 212 I C -0.016 176.252 176.117 0.253 0.000 1.014 212 I CA -1.103 60.365 61.300 0.280 0.000 1.093 212 I CB 2.331 40.453 38.000 0.203 0.000 1.267 212 I HN 0.110 nan 8.210 nan 0.000 0.431 213 V N 5.046 125.115 119.914 0.258 0.000 2.458 213 V HA -0.030 4.091 4.120 0.001 0.000 0.287 213 V C 0.849 176.968 176.094 0.040 0.000 1.009 213 V CA 0.713 63.042 62.300 0.049 0.000 1.091 213 V CB 0.678 32.583 31.823 0.138 0.000 0.960 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.020 120.666 115.700 -0.091 0.000 3.066 214 S HA 0.345 4.815 4.470 0.001 0.000 0.235 214 S C -0.116 174.643 174.600 0.265 0.000 0.995 214 S CA -0.040 58.268 58.200 0.180 0.000 0.835 214 S CB 0.570 63.876 63.200 0.176 0.000 0.814 214 S HN 0.876 nan 8.310 nan 0.000 0.594 215 W N 0.025 121.281 121.300 -0.074 0.000 3.146 215 W HA 0.659 5.319 4.660 0.000 0.000 0.319 215 W C -0.684 175.834 176.519 -0.001 0.000 1.258 215 W CA -0.794 56.510 57.345 -0.069 0.000 1.189 215 W CB 0.364 29.755 29.460 -0.116 0.000 1.412 215 W HN 0.441 nan 8.180 nan 0.000 0.567 216 G N 0.567 109.521 108.800 0.257 0.000 2.684 216 G HA2 0.553 4.514 3.960 0.001 0.000 0.290 216 G HA3 0.553 4.514 3.960 0.001 0.000 0.290 216 G C -1.756 173.319 174.900 0.291 0.000 1.425 216 G CA -0.834 44.397 45.100 0.218 0.000 0.822 216 G HN 0.476 nan 8.290 nan 0.000 0.482 220 c N 0.682 119.310 118.600 0.047 0.000 3.206 220 c HA 0.808 5.378 4.570 0.001 0.000 0.206 220 c C 0.194 174.303 174.090 0.032 0.000 1.836 220 c CA -0.567 55.789 56.329 0.045 0.000 1.382 220 c CB -1.455 41.086 42.510 0.051 0.000 2.405 220 c HN 0.616 nan 8.230 nan 0.000 0.516 221 R N 0.214 120.703 120.500 -0.019 0.000 3.681 221 R HA 0.130 4.470 4.340 0.001 0.000 0.252 221 R C -2.203 174.056 176.300 -0.068 0.000 1.000 221 R CA -0.695 55.390 56.100 -0.025 0.000 1.056 221 R CB 0.690 30.986 30.300 -0.007 0.000 1.243 221 R HN 0.179 nan 8.270 nan 0.000 0.549 222 D N 0.617 120.990 120.400 -0.046 0.000 2.458 222 D HA 0.263 4.903 4.640 0.001 0.000 0.243 222 D C 1.375 177.634 176.300 -0.068 0.000 1.146 222 D CA 2.026 55.992 54.000 -0.057 0.000 0.877 222 D CB 0.898 41.689 40.800 -0.016 0.000 1.176 222 D HN 0.758 nan 8.370 nan 0.000 0.461 223 G N 1.591 110.321 108.800 -0.117 0.000 2.179 223 G HA2 -0.250 3.710 3.960 0.001 0.000 0.260 223 G HA3 -0.250 3.710 3.960 0.001 0.000 0.260 223 G C 0.384 175.225 174.900 -0.098 0.000 0.977 223 G CA 0.160 45.230 45.100 -0.051 0.000 0.641 223 G HN 0.419 nan 8.290 nan 0.000 0.533 224 K N -0.708 119.510 120.400 -0.305 0.000 2.281 224 K HA 0.760 5.081 4.320 0.001 0.000 0.242 224 K C -0.954 175.259 176.600 -0.645 0.000 0.971 224 K CA -0.642 55.516 56.287 -0.215 0.000 0.834 224 K CB 1.761 34.240 32.500 -0.035 0.000 1.181 224 K HN 0.191 nan 8.250 nan 0.000 0.435 225 Y N -1.508 118.820 120.300 0.046 0.000 2.553 225 Y HA 0.404 4.954 4.550 0.001 0.000 0.347 225 Y C 0.728 176.540 175.900 -0.145 0.000 1.019 225 Y CA -1.141 56.911 58.100 -0.081 0.000 1.032 225 Y CB 1.957 40.283 38.460 -0.222 0.000 1.284 225 Y HN 0.692 nan 8.280 nan 0.000 0.466 226 G N 1.072 109.847 108.800 -0.041 0.000 2.467 226 G HA2 0.456 4.416 3.960 0.001 0.000 0.257 226 G HA3 0.456 4.416 3.960 0.001 0.000 0.257 226 G C -1.483 173.054 174.900 -0.606 0.000 1.227 226 G CA -0.134 44.830 45.100 -0.227 0.000 0.835 226 G HN 0.332 nan 8.290 nan 0.000 0.556 227 F N 0.270 119.654 119.950 -0.943 0.000 2.469 227 F HA 0.527 5.054 4.527 0.001 0.000 0.332 227 F C -0.482 174.651 175.800 -1.112 0.000 1.103 227 F CA -0.448 56.923 58.000 -1.047 0.000 0.979 227 F CB 2.080 40.056 39.000 -1.707 0.000 1.137 227 F HN 0.321 nan 8.300 nan 0.000 0.463 228 Y N 0.326 120.232 120.300 -0.657 0.000 2.409 228 Y HA 0.392 4.942 4.550 0.001 0.000 0.343 228 Y C 0.266 175.878 175.900 -0.480 0.000 0.973 228 Y CA -1.303 56.386 58.100 -0.684 0.000 1.064 228 Y CB 1.731 39.391 38.460 -1.334 0.000 1.207 228 Y HN 0.430 nan 8.280 nan 0.000 0.452 229 T N 2.972 117.512 114.554 -0.024 0.000 2.888 229 T HA -0.058 4.292 4.350 0.001 0.000 0.301 229 T C -0.209 174.622 174.700 0.218 0.000 1.001 229 T CA 0.004 62.173 62.100 0.115 0.000 1.147 229 T CB -0.172 68.788 68.868 0.154 0.000 0.931 229 T HN 0.457 nan 8.240 nan 0.000 0.541 230 H N 4.202 123.392 119.070 0.201 0.000 3.004 230 H HA 0.195 4.752 4.556 0.001 0.000 0.267 230 H C 0.819 176.302 175.328 0.259 0.000 1.165 230 H CA -0.541 55.715 56.048 0.345 0.000 1.450 230 H CB 0.141 30.089 29.762 0.311 0.000 1.488 230 H HN 0.379 nan 8.280 nan 0.000 0.478 231 V N 6.204 126.396 119.914 0.463 0.000 2.358 231 V HA -0.240 3.880 4.120 0.001 0.000 0.246 231 V C 2.182 178.496 176.094 0.366 0.000 1.047 231 V CA 1.669 64.185 62.300 0.361 0.000 1.035 231 V CB -0.878 31.124 31.823 0.298 0.000 0.658 231 V HN 0.643 nan 8.190 nan 0.000 0.452 232 F N 1.380 121.546 119.950 0.360 0.000 2.126 232 F HA -0.184 4.343 4.527 0.001 0.000 0.299 232 F C 2.556 178.481 175.800 0.209 0.000 1.096 232 F CA 1.717 59.877 58.000 0.267 0.000 1.255 232 F CB -0.339 38.802 39.000 0.236 0.000 0.997 232 F HN -0.047 nan 8.300 nan 0.000 0.479 233 R N 0.134 120.650 120.500 0.026 0.000 2.159 233 R HA -0.106 4.235 4.340 0.001 0.000 0.237 233 R C 1.580 177.785 176.300 -0.158 0.000 1.131 233 R CA 1.387 57.340 56.100 -0.244 0.000 0.982 233 R CB -0.448 29.635 30.300 -0.361 0.000 0.868 233 R HN 0.384 nan 8.270 nan 0.000 0.453 234 L N -0.172 121.042 121.223 -0.014 0.000 2.769 234 L HA 0.142 4.482 4.340 0.001 0.000 0.240 234 L C 1.888 178.847 176.870 0.150 0.000 1.163 234 L CA -0.067 54.840 54.840 0.112 0.000 0.962 234 L CB 0.147 42.313 42.059 0.178 0.000 1.258 234 L HN -0.017 nan 8.230 nan 0.000 0.513 235 K N 0.992 121.364 120.400 -0.047 0.000 2.148 235 K HA -0.130 4.191 4.320 0.001 0.000 0.204 235 K C 1.894 178.473 176.600 -0.035 0.000 1.050 235 K CA 1.104 57.367 56.287 -0.040 0.000 0.942 235 K CB 0.245 32.657 32.500 -0.146 0.000 0.724 235 K HN 0.188 nan 8.250 nan 0.000 0.446 236 K N -0.431 119.939 120.400 -0.050 0.000 2.032 236 K HA -0.211 4.110 4.320 0.001 0.000 0.209 236 K C 1.782 178.394 176.600 0.020 0.000 1.048 236 K CA 1.824 58.098 56.287 -0.021 0.000 0.927 236 K CB -0.298 32.200 32.500 -0.004 0.000 0.712 236 K HN 0.313 nan 8.250 nan 0.000 0.441 237 W N 1.777 123.043 121.300 -0.057 0.000 2.358 237 W HA -0.152 4.509 4.660 0.001 0.000 0.303 237 W C 1.503 177.962 176.519 -0.100 0.000 1.208 237 W CA 1.289 58.589 57.345 -0.075 0.000 1.274 237 W CB -0.241 29.190 29.460 -0.048 0.000 1.138 237 W HN -0.054 nan 8.180 nan 0.000 0.515 238 I N 0.498 120.999 120.570 -0.115 0.000 2.127 238 I HA -0.399 3.771 4.170 0.001 0.000 0.241 238 I C 2.742 178.563 176.117 -0.494 0.000 1.075 238 I CA 1.566 62.641 61.300 -0.375 0.000 1.334 238 I CB -0.831 37.129 38.000 -0.066 0.000 1.040 238 I HN 0.047 nan 8.210 nan 0.000 0.405 239 Q N 0.610 120.228 119.800 -0.303 0.000 2.135 239 Q HA -0.269 4.071 4.340 0.001 0.000 0.204 239 Q C 2.154 177.950 176.000 -0.340 0.000 0.981 239 Q CA 1.609 57.240 55.803 -0.285 0.000 0.856 239 Q CB -0.347 28.294 28.738 -0.163 0.000 0.902 239 Q HN 0.480 nan 8.270 nan 0.000 0.425 240 K N 0.222 120.416 120.400 -0.343 0.000 2.032 240 K HA -0.121 4.199 4.320 0.001 0.000 0.209 240 K C 2.038 178.371 176.600 -0.445 0.000 1.048 240 K CA 1.293 57.380 56.287 -0.333 0.000 0.927 240 K CB 0.020 32.367 32.500 -0.256 0.000 0.712 240 K HN -0.025 nan 8.250 nan 0.000 0.441 241 V N 1.178 120.701 119.914 -0.651 0.000 2.358 241 V HA -0.222 3.898 4.120 0.001 0.000 0.246 241 V C 2.240 177.976 176.094 -0.596 0.000 1.047 241 V CA 1.708 63.629 62.300 -0.632 0.000 1.035 241 V CB -0.284 30.910 31.823 -1.049 0.000 0.658 241 V HN 0.329 nan 8.190 nan 0.000 0.452 242 I N -0.211 119.892 120.570 -0.778 0.000 2.233 242 I HA -0.171 4.000 4.170 0.001 0.000 0.243 242 I C 2.282 178.196 176.117 -0.338 0.000 1.093 242 I CA 1.366 62.191 61.300 -0.792 0.000 1.380 242 I CB -0.424 37.027 38.000 -0.915 0.000 1.067 242 I HN 0.284 nan 8.210 nan 0.000 0.413 243 D N 0.430 120.643 120.400 -0.311 0.000 2.116 243 D HA -0.276 4.364 4.640 0.001 0.000 0.193 243 D C 2.026 178.192 176.300 -0.224 0.000 0.998 243 D CA 1.399 55.273 54.000 -0.210 0.000 0.836 243 D CB -0.303 40.378 40.800 -0.199 0.000 0.951 243 D HN 0.388 nan 8.370 nan 0.000 0.449 244 Q N -1.022 118.559 119.800 -0.365 0.000 2.046 244 Q HA -0.087 4.254 4.340 0.001 0.000 0.200 244 Q C 1.461 177.134 176.000 -0.545 0.000 0.975 244 Q CA 1.252 56.710 55.803 -0.576 0.000 0.836 244 Q CB -0.030 28.125 28.738 -0.972 0.000 0.896 244 Q HN 0.302 nan 8.270 nan 0.000 0.428 245 F N -0.652 119.278 119.950 -0.032 0.000 2.704 245 F HA 0.350 4.877 4.527 0.001 0.000 0.304 245 F C 1.122 177.088 175.800 0.277 0.000 1.094 245 F CA -0.289 57.784 58.000 0.121 0.000 1.275 245 F CB 0.553 39.632 39.000 0.131 0.000 1.073 245 F HN 0.045 nan 8.300 nan 0.000 0.586 246 G N 0.581 109.635 108.800 0.423 0.000 2.537 246 G HA2 0.461 4.422 3.960 0.001 0.000 0.273 246 G HA3 0.461 4.422 3.960 0.001 0.000 0.273 246 G C -0.544 174.491 174.900 0.226 0.000 1.189 246 G CA -0.342 45.038 45.100 0.467 0.000 0.881 246 G HN 0.129 nan 8.290 nan 0.000 0.535 247 E N 0.000 120.312 120.200 0.187 0.000 2.725 247 E HA 0.000 4.351 4.350 0.001 0.000 0.291 247 E CA 0.000 56.463 56.400 0.104 0.000 0.976 247 E CB 0.000 29.745 29.700 0.076 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440