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 1eqa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVVSLDKPF MYFEEIDNEL DYEPESANEV AKKLPYQGQL KLLLGELFFL DATA SEQUENCE SKLQRHGILD GATVVYIGSA PGTHIRYLRD HFYNLGVIIK WMLIDGRHHD DATA SEQUENCE PILNGLRDVT LVTRFVDEEY LRSIKKQLHP SKIILISDVR SXXXXXXPST DATA SEQUENCE ADLLSNYALQ NVMISILNPV ASSLKWRCPF PDQWIKDFYI PHGNKMLQPF DATA SEQUENCE APSYSAEMRL LSIYTGENMR LTRVTKSDAV NYQKKMYYLN KIVRNKVVVN DATA SEQUENCE FDYPNQEYDY FHMYFMLRTV YCNKTFPTTK AKVLFLQQSI FRFLNIP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 D N 5.209 125.606 120.400 -0.005 0.000 2.896 2 D HA 0.224 nan 4.640 nan 0.000 0.240 2 D C -0.966 175.323 176.300 -0.018 0.000 1.193 2 D CA -0.970 53.022 54.000 -0.013 0.000 0.983 2 D CB -0.516 40.273 40.800 -0.019 0.000 1.074 2 D HN 0.242 8.611 8.370 -0.002 0.000 0.496 3 V N -1.969 117.935 119.914 -0.017 0.000 2.953 3 V HA 0.682 nan 4.120 nan 0.000 0.304 3 V C -1.559 174.516 176.094 -0.031 0.000 1.073 3 V CA -0.937 61.350 62.300 -0.022 0.000 1.064 3 V CB 1.117 32.928 31.823 -0.019 0.000 1.047 3 V HN -0.657 7.481 8.190 -0.014 0.044 0.478 4 V N 3.040 122.927 119.914 -0.045 0.000 3.278 4 V HA 0.301 nan 4.120 nan 0.000 0.288 4 V C -2.545 173.501 176.094 -0.080 0.000 1.514 4 V CA -0.312 61.955 62.300 -0.054 0.000 1.051 4 V CB 4.514 36.302 31.823 -0.058 0.000 1.163 4 V HN 0.684 8.845 8.190 -0.048 0.000 0.458 5 S N 2.413 118.070 115.700 -0.071 0.000 2.456 5 S HA 0.489 nan 4.470 nan 0.000 0.316 5 S C -1.797 172.749 174.600 -0.089 0.000 1.089 5 S CA -1.087 57.062 58.200 -0.085 0.000 1.101 5 S CB 0.654 63.826 63.200 -0.046 0.000 0.995 5 S HN 0.121 8.399 8.310 -0.053 0.000 0.468 6 L N 4.972 126.107 121.223 -0.146 0.000 2.362 6 L HA 0.184 nan 4.340 nan 0.000 0.271 6 L C -0.585 176.293 176.870 0.014 0.000 1.002 6 L CA -0.262 54.526 54.840 -0.087 0.000 0.818 6 L CB 3.556 45.556 42.059 -0.099 0.000 1.298 6 L HN 0.258 8.348 8.230 -0.233 0.000 0.420 7 D N 1.749 122.184 120.400 0.058 0.000 2.106 7 D HA -0.054 nan 4.640 nan 0.000 0.203 7 D C -1.061 175.347 176.300 0.181 0.000 0.977 7 D CA 1.978 56.047 54.000 0.115 0.000 0.844 7 D CB 0.668 41.506 40.800 0.063 0.000 1.002 7 D HN 0.269 8.647 8.370 0.013 0.000 0.461 8 K N -4.318 116.058 120.400 -0.041 0.000 2.522 8 K HA 0.306 nan 4.320 nan 0.000 0.275 8 K C -2.522 173.680 176.600 -0.664 0.000 1.006 8 K CA -3.056 52.891 56.287 -0.566 0.000 0.890 8 K CB 0.392 32.634 32.500 -0.431 0.000 1.475 8 K HN -0.745 7.468 8.250 -0.061 0.000 0.441 9 P HA 0.327 nan 4.420 nan 0.000 0.283 9 P C -1.004 175.925 177.300 -0.618 0.000 1.278 9 P CA -1.059 61.497 63.100 -0.906 0.000 0.834 9 P CB 0.867 31.773 31.700 -1.323 0.000 1.150 10 F N -0.128 119.633 119.950 -0.315 0.000 2.471 10 F HA -0.049 nan 4.527 nan 0.000 0.365 10 F C 0.335 175.879 175.800 -0.426 0.000 1.095 10 F CA -0.160 57.687 58.000 -0.255 0.000 1.174 10 F CB -0.298 38.612 39.000 -0.149 0.000 1.105 10 F HN 0.081 8.114 8.300 -0.445 0.000 0.535 11 M N 1.418 120.928 119.600 -0.149 0.000 2.545 11 M HA -0.036 nan 4.480 nan 0.000 0.264 11 M C -1.376 174.567 176.300 -0.595 0.000 1.155 11 M CA 0.427 55.493 55.300 -0.389 0.000 1.162 11 M CB 1.196 33.558 32.600 -0.396 0.000 1.330 11 M HN 0.026 8.645 8.290 -0.009 -0.335 0.479 12 Y N -5.077 115.297 120.300 0.123 0.000 2.536 12 Y HA 0.256 nan 4.550 nan 0.000 0.347 12 Y C 0.875 176.851 175.900 0.127 0.000 1.000 12 Y CA -1.820 56.374 58.100 0.157 0.000 1.051 12 Y CB 2.900 41.450 38.460 0.150 0.000 1.259 12 Y HN -1.060 7.451 8.280 0.128 -0.154 0.468 13 F N 4.130 124.209 119.950 0.215 0.000 2.087 13 F HA -0.469 nan 4.527 nan 0.000 0.299 13 F C 1.243 177.054 175.800 0.018 0.000 1.100 13 F CA 4.439 62.505 58.000 0.110 0.000 1.226 13 F CB 0.457 39.566 39.000 0.182 0.000 0.983 13 F HN 0.151 8.776 8.300 0.541 0.000 0.479 14 E N -3.224 116.968 120.200 -0.013 0.000 2.267 14 E HA -0.329 nan 4.350 nan 0.000 0.197 14 E C 1.184 177.662 176.600 -0.205 0.000 0.998 14 E CA 2.660 58.980 56.400 -0.134 0.000 0.830 14 E CB -1.072 28.651 29.700 0.039 0.000 0.751 14 E HN 0.492 8.988 8.360 0.254 0.017 0.491 15 E N -3.046 117.067 120.200 -0.146 0.000 2.208 15 E HA -0.186 nan 4.350 nan 0.000 0.193 15 E C 0.667 176.969 176.600 -0.497 0.000 0.988 15 E CA 0.544 56.866 56.400 -0.131 0.000 0.828 15 E CB 0.397 30.163 29.700 0.110 0.000 0.763 15 E HN -0.592 7.558 8.360 -0.062 0.174 0.478 16 I N 1.276 121.328 120.570 -0.863 0.000 2.845 16 I HA -0.289 nan 4.170 nan 0.000 0.290 16 I C 0.015 175.720 176.117 -0.687 0.000 1.202 16 I CA 0.966 61.522 61.300 -1.239 0.000 1.406 16 I CB -0.310 37.170 38.000 -0.867 0.000 1.383 16 I HN -0.746 6.917 8.210 -0.688 0.134 0.549 17 D N 4.832 124.926 120.400 -0.510 0.000 2.395 17 D HA -0.054 nan 4.640 nan 0.000 0.226 17 D C -1.665 174.462 176.300 -0.288 0.000 1.146 17 D CA -0.157 53.702 54.000 -0.235 0.000 0.830 17 D CB -0.257 40.520 40.800 -0.038 0.000 0.958 17 D HN 0.208 8.176 8.370 -0.670 0.000 0.501 18 N N -2.380 116.050 118.700 -0.450 0.000 3.185 18 N HA 0.029 nan 4.740 nan 0.000 0.238 18 N C -2.694 172.429 175.510 -0.645 0.000 1.451 18 N CA -0.447 52.145 53.050 -0.762 0.000 0.888 18 N CB 3.077 40.702 38.487 -1.437 0.000 1.413 18 N HN -0.706 7.388 8.380 -0.367 0.066 0.511 19 E N -3.511 116.405 120.200 -0.472 0.000 2.433 19 E HA 0.488 nan 4.350 nan 0.000 0.278 19 E C -2.358 174.258 176.600 0.027 0.000 0.976 19 E CA -1.218 55.132 56.400 -0.082 0.000 0.793 19 E CB 3.627 33.310 29.700 -0.028 0.000 1.311 19 E HN 0.041 8.109 8.360 -0.487 0.000 0.460 20 L N -0.837 120.516 121.223 0.217 0.000 2.424 20 L HA 0.320 nan 4.340 nan 0.000 0.258 20 L C -1.906 175.141 176.870 0.294 0.000 0.995 20 L CA -1.561 53.444 54.840 0.275 0.000 0.821 20 L CB 4.339 46.644 42.059 0.411 0.000 1.383 20 L HN 0.068 8.351 8.230 0.277 0.112 0.410 21 D N 1.760 122.271 120.400 0.185 0.000 2.371 21 D HA -0.074 nan 4.640 nan 0.000 0.256 21 D C -1.300 174.976 176.300 -0.039 0.000 1.193 21 D CA 0.013 54.063 54.000 0.084 0.000 0.881 21 D CB 0.193 41.010 40.800 0.028 0.000 1.143 21 D HN -0.034 8.431 8.370 0.159 0.000 0.473 22 Y N 2.690 122.824 120.300 -0.276 0.000 2.729 22 Y HA -0.230 nan 4.550 nan 0.000 0.331 22 Y C -0.715 174.788 175.900 -0.662 0.000 1.208 22 Y CA 0.878 58.513 58.100 -0.776 0.000 1.521 22 Y CB 0.620 38.794 38.460 -0.475 0.000 1.233 22 Y HN -0.018 8.313 8.280 0.085 0.000 0.539 23 E N 9.014 128.208 120.200 -1.677 0.000 2.046 23 E HA 0.301 nan 4.350 nan 0.000 0.279 23 E C -1.063 174.790 176.600 -1.244 0.000 0.989 23 E CA -3.754 52.045 56.400 -1.002 0.000 0.798 23 E CB 0.378 29.773 29.700 -0.510 0.000 1.086 23 E HN 0.089 6.958 8.360 -2.485 0.000 0.399 24 P HA -0.189 nan 4.420 nan 0.000 0.220 24 P C 1.036 178.141 177.300 -0.325 0.000 1.144 24 P CA 2.231 65.051 63.100 -0.466 0.000 0.800 24 P CB 0.145 31.742 31.700 -0.171 0.000 0.772 25 E N -1.041 118.965 120.200 -0.325 0.000 2.204 25 E HA -0.164 nan 4.350 nan 0.000 0.194 25 E C 2.288 178.750 176.600 -0.230 0.000 0.989 25 E CA 2.576 58.848 56.400 -0.213 0.000 0.824 25 E CB -1.092 28.507 29.700 -0.168 0.000 0.756 25 E HN 0.593 8.658 8.360 -0.381 0.067 0.477 26 S N 0.082 115.557 115.700 -0.376 0.000 2.440 26 S HA -0.243 nan 4.470 nan 0.000 0.238 26 S C 1.959 176.367 174.600 -0.320 0.000 1.010 26 S CA 2.488 60.371 58.200 -0.529 0.000 0.972 26 S CB -0.205 62.435 63.200 -0.933 0.000 0.774 26 S HN 0.012 7.990 8.310 -0.494 0.036 0.501 27 A N 1.790 124.521 122.820 -0.148 0.000 2.067 27 A HA -0.128 nan 4.320 nan 0.000 0.219 27 A C 1.011 178.605 177.584 0.018 0.000 1.158 27 A CA 2.088 54.127 52.037 0.002 0.000 0.661 27 A CB -0.539 18.474 19.000 0.022 0.000 0.801 27 A HN -0.554 7.446 8.150 -0.184 0.040 0.452 28 N N -3.152 115.536 118.700 -0.020 0.000 2.422 28 N HA 0.026 nan 4.740 nan 0.000 0.181 28 N C -0.254 175.273 175.510 0.028 0.000 1.080 28 N CA 0.321 53.372 53.050 0.002 0.000 0.893 28 N CB 0.477 38.953 38.487 -0.019 0.000 0.973 28 N HN -0.456 7.733 8.380 -0.067 0.151 0.456 29 E N 0.104 120.331 120.200 0.045 0.000 2.331 29 E HA -0.001 nan 4.350 nan 0.000 0.272 29 E C -0.283 176.407 176.600 0.150 0.000 1.036 29 E CA -0.295 56.170 56.400 0.108 0.000 0.864 29 E CB 0.989 30.792 29.700 0.173 0.000 1.035 29 E HN -0.784 7.391 8.360 0.011 0.191 0.408 30 V N 4.082 124.066 119.914 0.116 0.000 2.611 30 V HA -0.151 nan 4.120 nan 0.000 0.296 30 V C 1.350 177.509 176.094 0.108 0.000 1.006 30 V CA 0.519 62.876 62.300 0.094 0.000 1.194 30 V CB -0.703 31.163 31.823 0.071 0.000 0.871 30 V HN 0.397 8.647 8.190 0.100 0.000 0.470 31 A N 7.172 130.050 122.820 0.098 0.000 2.066 31 A HA -0.074 nan 4.320 nan 0.000 0.218 31 A C -0.758 176.860 177.584 0.057 0.000 1.157 31 A CA 2.284 54.375 52.037 0.089 0.000 0.670 31 A CB 0.188 19.242 19.000 0.090 0.000 0.804 31 A HN 0.426 8.628 8.150 0.088 0.000 0.453 32 K N -3.433 116.997 120.400 0.050 0.000 2.535 32 K HA 0.176 nan 4.320 nan 0.000 0.251 32 K C -1.574 175.053 176.600 0.046 0.000 0.942 32 K CA -0.614 55.700 56.287 0.046 0.000 0.798 32 K CB 1.315 33.833 32.500 0.030 0.000 1.267 32 K HN -0.363 7.878 8.250 0.052 0.040 0.434 33 K N 0.663 121.105 120.400 0.070 0.000 2.348 33 K HA 0.075 nan 4.320 nan 0.000 0.194 33 K C -0.053 176.592 176.600 0.075 0.000 1.052 33 K CA 0.774 57.110 56.287 0.081 0.000 1.004 33 K CB 0.147 32.718 32.500 0.119 0.000 0.873 33 K HN 0.438 8.740 8.250 0.087 0.000 0.523 34 L N 1.593 122.852 121.223 0.060 0.000 2.334 34 L HA 0.449 nan 4.340 nan 0.000 0.276 34 L C -2.330 174.495 176.870 -0.075 0.000 1.014 34 L CA -3.468 51.380 54.840 0.014 0.000 0.815 34 L CB 1.938 43.992 42.059 -0.008 0.000 1.268 34 L HN -0.596 7.671 8.230 0.062 0.000 0.428 35 P HA 0.021 nan 4.420 nan 0.000 0.275 35 P C -1.449 175.677 177.300 -0.290 0.000 1.227 35 P CA 0.240 63.121 63.100 -0.365 0.000 0.781 35 P CB 0.269 31.705 31.700 -0.440 0.000 0.906 36 Y N -4.186 116.065 120.300 -0.081 0.000 4.177 36 Y HA -0.442 nan 4.550 nan 0.000 0.227 36 Y C 1.078 176.897 175.900 -0.135 0.000 1.154 36 Y CA 0.638 58.681 58.100 -0.095 0.000 1.887 36 Y CB -3.275 35.117 38.460 -0.115 0.000 1.594 36 Y HN 0.327 8.311 8.280 -0.494 0.000 0.668 37 Q N 0.205 119.985 119.800 -0.033 0.000 2.181 37 Q HA -0.408 nan 4.340 nan 0.000 0.205 37 Q C 1.698 177.680 176.000 -0.029 0.000 0.980 37 Q CA 3.755 59.520 55.803 -0.064 0.000 0.862 37 Q CB -0.252 28.481 28.738 -0.009 0.000 0.905 37 Q HN -0.626 7.574 8.270 -0.064 0.032 0.429 38 G N -2.489 106.315 108.800 0.006 0.000 2.418 38 G HA2 -0.351 nan 3.960 nan 0.000 0.217 38 G HA3 -0.351 nan 3.960 nan 0.000 0.217 38 G C 1.550 176.438 174.900 -0.020 0.000 1.158 38 G CA 1.820 46.928 45.100 0.014 0.000 0.771 38 G HN 0.554 8.831 8.290 0.013 0.020 0.545 39 Q N 1.368 121.165 119.800 -0.004 0.000 2.119 39 Q HA -0.171 nan 4.340 nan 0.000 0.201 39 Q C 2.515 178.418 176.000 -0.162 0.000 0.972 39 Q CA 2.254 58.028 55.803 -0.048 0.000 0.847 39 Q CB -0.507 28.289 28.738 0.097 0.000 0.903 39 Q HN -0.655 7.641 8.270 0.043 0.000 0.433 40 L N 1.077 122.211 121.223 -0.148 0.000 1.989 40 L HA -0.383 nan 4.340 nan 0.000 0.211 40 L C 1.310 178.087 176.870 -0.154 0.000 1.071 40 L CA 3.273 57.975 54.840 -0.229 0.000 0.749 40 L CB -0.438 41.382 42.059 -0.398 0.000 0.890 40 L HN -0.350 7.813 8.230 -0.112 0.000 0.431 41 K N -1.083 119.266 120.400 -0.086 0.000 2.034 41 K HA -0.411 nan 4.320 nan 0.000 0.214 41 K C 2.372 178.933 176.600 -0.064 0.000 1.051 41 K CA 3.627 59.904 56.287 -0.017 0.000 0.931 41 K CB -0.205 32.304 32.500 0.015 0.000 0.715 41 K HN -0.232 7.969 8.250 -0.083 0.000 0.446 42 L N -1.965 119.167 121.223 -0.151 0.000 2.046 42 L HA -0.332 nan 4.340 nan 0.000 0.208 42 L C 2.435 179.171 176.870 -0.222 0.000 1.077 42 L CA 2.726 57.430 54.840 -0.227 0.000 0.747 42 L CB -0.177 41.602 42.059 -0.466 0.000 0.896 42 L HN -0.312 7.823 8.230 -0.160 0.000 0.432 43 L N -0.704 120.342 121.223 -0.295 0.000 2.046 43 L HA -0.315 nan 4.340 nan 0.000 0.208 43 L C 1.788 178.689 176.870 0.052 0.000 1.077 43 L CA 3.170 57.995 54.840 -0.024 0.000 0.747 43 L CB -0.521 41.508 42.059 -0.051 0.000 0.896 43 L HN 0.220 8.049 8.230 -0.343 0.194 0.432 44 L N -2.370 118.854 121.223 0.002 0.000 2.027 44 L HA -0.390 nan 4.340 nan 0.000 0.206 44 L C 2.152 179.093 176.870 0.119 0.000 1.074 44 L CA 3.450 58.315 54.840 0.042 0.000 0.745 44 L CB -0.826 41.232 42.059 -0.002 0.000 0.898 44 L HN 0.380 8.580 8.230 -0.050 0.000 0.433 45 G N -2.131 106.724 108.800 0.091 0.000 2.440 45 G HA2 -0.409 nan 3.960 nan 0.000 0.218 45 G HA3 -0.409 nan 3.960 nan 0.000 0.218 45 G C 1.303 176.388 174.900 0.307 0.000 1.154 45 G CA 2.180 47.378 45.100 0.162 0.000 0.767 45 G HN -0.257 8.054 8.290 0.034 0.000 0.552 46 E N 2.126 122.505 120.200 0.299 0.000 2.158 46 E HA -0.195 nan 4.350 nan 0.000 0.191 46 E C 2.505 179.390 176.600 0.475 0.000 0.982 46 E CA 2.283 58.938 56.400 0.425 0.000 0.823 46 E CB -0.117 29.867 29.700 0.474 0.000 0.766 46 E HN -0.186 8.308 8.360 0.223 0.000 0.468 47 L N -0.007 121.454 121.223 0.397 0.000 2.056 47 L HA -0.323 nan 4.340 nan 0.000 0.207 47 L C 1.734 178.844 176.870 0.398 0.000 1.078 47 L CA 3.028 58.097 54.840 0.382 0.000 0.749 47 L CB -0.121 42.059 42.059 0.201 0.000 0.901 47 L HN 0.024 8.364 8.230 0.318 0.081 0.433 48 F N 0.733 120.814 119.950 0.218 0.000 2.046 48 F HA -0.465 nan 4.527 nan 0.000 0.297 48 F C 1.344 177.301 175.800 0.262 0.000 1.123 48 F CA 3.751 61.870 58.000 0.198 0.000 1.199 48 F CB -0.042 39.049 39.000 0.151 0.000 0.972 48 F HN 0.078 8.659 8.300 0.470 0.000 0.474 49 F N -0.433 119.607 119.950 0.150 0.000 2.043 49 F HA -0.449 nan 4.527 nan 0.000 0.297 49 F C 1.612 177.396 175.800 -0.027 0.000 1.121 49 F CA 3.172 61.178 58.000 0.011 0.000 1.199 49 F CB -0.104 38.956 39.000 0.099 0.000 0.968 49 F HN -0.459 8.214 8.300 0.621 0.000 0.478 50 L N -3.085 118.067 121.223 -0.119 0.000 2.131 50 L HA -0.386 nan 4.340 nan 0.000 0.210 50 L C 2.597 179.397 176.870 -0.116 0.000 1.092 50 L CA 2.110 56.757 54.840 -0.321 0.000 0.759 50 L CB -1.554 40.399 42.059 -0.178 0.000 0.903 50 L HN -0.179 8.205 8.230 0.257 0.000 0.435 51 S N -0.617 115.218 115.700 0.225 0.000 2.402 51 S HA -0.333 nan 4.470 nan 0.000 0.229 51 S C 1.677 176.394 174.600 0.195 0.000 1.021 51 S CA 4.287 62.738 58.200 0.418 0.000 0.974 51 S CB -0.382 63.093 63.200 0.458 0.000 0.800 51 S HN -0.202 8.267 8.310 0.266 0.000 0.484 52 K N 2.703 123.047 120.400 -0.094 0.000 2.026 52 K HA -0.286 nan 4.320 nan 0.000 0.208 52 K C 2.033 178.424 176.600 -0.350 0.000 1.048 52 K CA 3.284 59.434 56.287 -0.229 0.000 0.929 52 K CB -0.200 32.060 32.500 -0.401 0.000 0.713 52 K HN -0.677 7.456 8.250 -0.171 0.014 0.439 53 L N -2.268 118.679 121.223 -0.459 0.000 2.079 53 L HA -0.419 nan 4.340 nan 0.000 0.210 53 L C 1.854 178.575 176.870 -0.248 0.000 1.081 53 L CA 2.895 57.474 54.840 -0.435 0.000 0.752 53 L CB -0.630 41.093 42.059 -0.559 0.000 0.896 53 L HN -0.536 7.380 8.230 -0.524 0.000 0.433 54 Q N -0.534 119.137 119.800 -0.216 0.000 2.050 54 Q HA -0.358 nan 4.340 nan 0.000 0.202 54 Q C 2.798 178.695 176.000 -0.171 0.000 0.980 54 Q CA 3.440 59.127 55.803 -0.195 0.000 0.840 54 Q CB -0.370 28.267 28.738 -0.168 0.000 0.898 54 Q HN -0.164 7.883 8.270 -0.219 0.091 0.424 55 R N -0.901 119.552 120.500 -0.078 0.000 2.105 55 R HA -0.262 nan 4.340 nan 0.000 0.239 55 R C 1.961 178.363 176.300 0.170 0.000 1.135 55 R CA 2.535 58.684 56.100 0.083 0.000 0.967 55 R CB -0.010 30.466 30.300 0.295 0.000 0.861 55 R HN 0.057 8.123 8.270 -0.036 0.182 0.442 56 H N -4.498 114.523 119.070 -0.082 0.000 2.526 56 H HA 0.074 nan 4.556 nan 0.000 0.274 56 H C -0.187 175.091 175.328 -0.083 0.000 0.999 56 H CA -0.663 55.342 56.048 -0.071 0.000 1.157 56 H CB 0.215 29.933 29.762 -0.073 0.000 1.407 56 H HN -0.273 7.984 8.280 0.162 0.120 0.568 57 G N 0.412 109.219 108.800 0.010 0.000 2.198 57 G HA2 -0.350 nan 3.960 nan 0.000 0.260 57 G HA3 -0.350 nan 3.960 nan 0.000 0.260 57 G C 0.130 174.995 174.900 -0.058 0.000 1.025 57 G CA 0.983 46.057 45.100 -0.043 0.000 0.769 57 G HN 0.099 8.164 8.290 -0.006 0.222 0.507 58 I N -6.869 113.653 120.570 -0.081 0.000 4.081 58 I HA 0.228 nan 4.170 nan 0.000 0.333 58 I C -0.189 175.833 176.117 -0.158 0.000 1.413 58 I CA -0.831 60.409 61.300 -0.100 0.000 1.110 58 I CB 0.717 38.670 38.000 -0.077 0.000 1.082 58 I HN 0.210 8.366 8.210 -0.091 0.000 0.402 59 L N 1.584 122.687 121.223 -0.199 0.000 2.084 59 L HA -0.061 nan 4.340 nan 0.000 0.202 59 L C -0.453 176.287 176.870 -0.217 0.000 1.074 59 L CA 2.174 56.854 54.840 -0.267 0.000 0.757 59 L CB 0.634 42.486 42.059 -0.345 0.000 0.918 59 L HN -0.508 7.614 8.230 -0.180 0.000 0.444 60 D N -2.053 118.250 120.400 -0.161 0.000 2.451 60 D HA -0.249 nan 4.640 nan 0.000 0.254 60 D C 0.814 177.050 176.300 -0.107 0.000 1.204 60 D CA 2.137 56.066 54.000 -0.119 0.000 0.896 60 D CB -0.395 40.352 40.800 -0.088 0.000 1.136 60 D HN -0.534 7.744 8.370 -0.153 0.000 0.499 61 G N 5.476 114.212 108.800 -0.106 0.000 2.195 61 G HA2 -0.416 nan 3.960 nan 0.000 0.224 61 G HA3 -0.416 nan 3.960 nan 0.000 0.224 61 G C -1.269 173.567 174.900 -0.107 0.000 0.990 61 G CA -0.061 44.984 45.100 -0.091 0.000 0.639 61 G HN 0.927 9.055 8.290 -0.115 0.093 0.514 62 A N 1.123 123.857 122.820 -0.143 0.000 2.259 62 A HA 0.582 nan 4.320 nan 0.000 0.278 62 A C -1.457 176.021 177.584 -0.177 0.000 1.107 62 A CA -0.818 51.128 52.037 -0.152 0.000 0.828 62 A CB 1.437 20.330 19.000 -0.178 0.000 1.111 62 A HN -0.279 7.717 8.150 -0.166 0.055 0.498 63 T N 0.594 115.056 114.554 -0.153 0.000 2.792 63 T HA 0.447 nan 4.350 nan 0.000 0.280 63 T C -1.221 173.373 174.700 -0.177 0.000 0.990 63 T CA -0.189 61.818 62.100 -0.155 0.000 0.960 63 T CB 1.331 70.152 68.868 -0.078 0.000 0.939 63 T HN 0.084 8.250 8.240 -0.124 0.000 0.439 64 V N 8.236 127.977 119.914 -0.288 0.000 2.385 64 V HA 0.502 nan 4.120 nan 0.000 0.269 64 V C -1.196 174.889 176.094 -0.015 0.000 1.043 64 V CA -0.220 61.937 62.300 -0.237 0.000 0.906 64 V CB 0.440 31.921 31.823 -0.570 0.000 0.995 64 V HN 1.032 8.981 8.190 -0.401 0.000 0.467 65 V N 8.853 128.798 119.914 0.052 0.000 2.318 65 V HA 0.402 nan 4.120 nan 0.000 0.271 65 V C -1.561 174.661 176.094 0.213 0.000 1.030 65 V CA -1.252 61.126 62.300 0.131 0.000 0.844 65 V CB -0.433 31.442 31.823 0.087 0.000 1.015 65 V HN 0.819 9.024 8.190 0.025 0.000 0.460 66 Y N 9.622 130.022 120.300 0.167 0.000 2.342 66 Y HA 0.588 nan 4.550 nan 0.000 0.338 66 Y C -2.342 173.669 175.900 0.185 0.000 0.965 66 Y CA -2.684 55.536 58.100 0.200 0.000 1.159 66 Y CB 1.922 40.543 38.460 0.270 0.000 1.157 66 Y HN 0.553 9.064 8.280 0.386 0.000 0.486 67 I N 6.750 127.602 120.570 0.471 0.000 2.378 67 I HA 0.393 nan 4.170 nan 0.000 0.291 67 I C -0.782 175.574 176.117 0.399 0.000 0.992 67 I CA -0.744 60.771 61.300 0.359 0.000 1.154 67 I CB 1.598 39.739 38.000 0.234 0.000 1.315 67 I HN 0.672 9.067 8.210 0.307 0.000 0.448 68 G N 6.596 115.597 108.800 0.334 0.000 2.203 68 G HA2 -0.376 nan 3.960 nan 0.000 0.231 68 G HA3 -0.376 nan 3.960 nan 0.000 0.231 68 G C -0.262 174.841 174.900 0.339 0.000 1.058 68 G CA 0.378 45.653 45.100 0.292 0.000 0.781 68 G HN 0.478 8.936 8.290 0.280 0.000 0.496 69 S N -0.993 114.842 115.700 0.224 0.000 2.528 69 S HA -0.054 nan 4.470 nan 0.000 0.219 69 S C -0.011 174.562 174.600 -0.044 0.000 0.985 69 S CA 0.429 58.559 58.200 -0.118 0.000 0.914 69 S CB 0.664 63.722 63.200 -0.238 0.000 0.776 69 S HN -0.620 7.841 8.310 0.252 0.000 0.526 70 A N 2.250 125.014 122.820 -0.094 0.000 2.304 70 A HA 0.406 nan 4.320 nan 0.000 0.301 70 A C -1.741 175.803 177.584 -0.067 0.000 1.132 70 A CA -2.451 49.445 52.037 -0.235 0.000 0.819 70 A CB 0.582 19.191 19.000 -0.651 0.000 1.094 70 A HN -0.631 7.764 8.150 -0.068 -0.285 0.492 71 P HA -0.140 nan 4.420 nan 0.000 0.217 71 P C 0.285 177.603 177.300 0.031 0.000 1.150 71 P CA 0.749 63.837 63.100 -0.020 0.000 0.832 71 P CB 0.607 32.321 31.700 0.024 0.000 0.787 72 G N -3.358 105.458 108.800 0.026 0.000 2.147 72 G HA2 -0.414 nan 3.960 nan 0.000 0.244 72 G HA3 -0.414 nan 3.960 nan 0.000 0.244 72 G C 1.082 175.907 174.900 -0.125 0.000 1.005 72 G CA 0.490 45.538 45.100 -0.086 0.000 0.713 72 G HN 0.215 8.542 8.290 0.060 0.000 0.515 73 T N 3.332 117.896 114.554 0.015 0.000 2.685 73 T HA -0.357 nan 4.350 nan 0.000 0.268 73 T C 2.018 176.806 174.700 0.146 0.000 1.034 73 T CA 3.979 66.120 62.100 0.068 0.000 1.149 73 T CB -0.704 68.208 68.868 0.074 0.000 0.860 73 T HN 0.137 8.416 8.240 0.065 0.000 0.449 74 H N 0.802 119.957 119.070 0.142 0.000 2.491 74 H HA -0.137 nan 4.556 nan 0.000 0.290 74 H C 1.545 176.887 175.328 0.024 0.000 1.050 74 H CA 2.777 58.902 56.048 0.129 0.000 1.309 74 H CB -0.934 28.873 29.762 0.075 0.000 1.392 74 H HN -0.087 8.637 8.280 0.240 -0.300 0.554 75 I N 0.263 120.338 120.570 -0.826 0.000 2.454 75 I HA -0.474 nan 4.170 nan 0.000 0.254 75 I C 1.421 177.263 176.117 -0.458 0.000 1.156 75 I CA 3.025 63.954 61.300 -0.618 0.000 1.433 75 I CB -0.703 36.927 38.000 -0.617 0.000 1.082 75 I HN 0.132 7.651 8.210 -0.893 0.155 0.432 76 R N 0.003 120.332 120.500 -0.286 0.000 2.081 76 R HA -0.338 nan 4.340 nan 0.000 0.235 76 R C 1.508 177.613 176.300 -0.326 0.000 1.131 76 R CA 2.578 58.546 56.100 -0.220 0.000 0.960 76 R CB -1.028 29.315 30.300 0.071 0.000 0.856 76 R HN -0.550 7.570 8.270 -0.197 0.032 0.436 77 Y N -0.547 119.338 120.300 -0.691 0.000 2.145 77 Y HA -0.284 nan 4.550 nan 0.000 0.286 77 Y C 1.860 177.573 175.900 -0.312 0.000 1.145 77 Y CA 3.442 61.050 58.100 -0.819 0.000 1.148 77 Y CB -0.184 37.589 38.460 -1.146 0.000 0.981 77 Y HN -0.842 7.096 8.280 -0.425 0.086 0.507 78 L N -1.621 119.628 121.223 0.044 0.000 2.012 78 L HA -0.527 nan 4.340 nan 0.000 0.210 78 L C 2.042 179.030 176.870 0.196 0.000 1.073 78 L CA 3.313 58.285 54.840 0.220 0.000 0.748 78 L CB -0.368 41.862 42.059 0.286 0.000 0.891 78 L HN -0.410 7.829 8.230 0.014 0.000 0.431 79 R N -1.102 119.249 120.500 -0.249 0.000 2.073 79 R HA -0.418 nan 4.340 nan 0.000 0.234 79 R C 2.060 178.384 176.300 0.040 0.000 1.134 79 R CA 3.236 59.190 56.100 -0.243 0.000 0.952 79 R CB -0.693 29.135 30.300 -0.786 0.000 0.850 79 R HN 0.120 8.118 8.270 -0.453 0.000 0.433 80 D N -1.297 119.022 120.400 -0.135 0.000 2.123 80 D HA -0.249 nan 4.640 nan 0.000 0.196 80 D C 2.278 178.561 176.300 -0.030 0.000 0.992 80 D CA 3.342 57.276 54.000 -0.110 0.000 0.833 80 D CB -0.611 40.042 40.800 -0.245 0.000 0.954 80 D HN -0.281 7.941 8.370 -0.248 0.000 0.455 81 H N 1.762 120.693 119.070 -0.231 0.000 2.267 81 H HA -0.334 nan 4.556 nan 0.000 0.297 81 H C 2.339 177.571 175.328 -0.160 0.000 1.080 81 H CA 4.187 60.065 56.048 -0.283 0.000 1.278 81 H CB 0.208 29.714 29.762 -0.428 0.000 1.365 81 H HN -0.224 7.956 8.280 -0.150 0.010 0.489 82 F N -2.503 117.546 119.950 0.165 0.000 2.259 82 F HA -0.330 nan 4.527 nan 0.000 0.298 82 F C 1.681 177.544 175.800 0.105 0.000 1.088 82 F CA 3.659 61.735 58.000 0.126 0.000 1.358 82 F CB -0.272 38.896 39.000 0.280 0.000 1.040 82 F HN -0.620 7.921 8.300 0.402 0.000 0.505 83 Y N 0.022 120.437 120.300 0.192 0.000 2.242 83 Y HA -0.453 nan 4.550 nan 0.000 0.291 83 Y C 1.013 176.925 175.900 0.019 0.000 1.137 83 Y CA 3.634 61.801 58.100 0.113 0.000 1.181 83 Y CB -0.041 38.478 38.460 0.098 0.000 0.989 83 Y HN 0.031 8.564 8.280 0.451 0.018 0.527 84 N N -1.542 117.233 118.700 0.125 0.000 2.354 84 N HA -0.165 nan 4.740 nan 0.000 0.179 84 N C 1.023 176.479 175.510 -0.090 0.000 1.021 84 N CA 2.223 55.278 53.050 0.010 0.000 0.887 84 N CB 0.342 38.837 38.487 0.013 0.000 0.974 84 N HN -0.003 8.361 8.380 0.138 0.099 0.437 85 L N -2.704 118.439 121.223 -0.133 0.000 2.395 85 L HA -0.059 nan 4.340 nan 0.000 0.218 85 L C 1.029 177.856 176.870 -0.072 0.000 1.130 85 L CA 1.297 56.062 54.840 -0.125 0.000 0.826 85 L CB 0.285 42.239 42.059 -0.175 0.000 0.941 85 L HN -0.431 7.600 8.230 -0.152 0.108 0.451 86 G N -3.140 105.610 108.800 -0.082 0.000 2.179 86 G HA2 -0.362 nan 3.960 nan 0.000 0.220 86 G HA3 -0.362 nan 3.960 nan 0.000 0.220 86 G C -0.160 174.708 174.900 -0.053 0.000 0.990 86 G CA -0.188 44.853 45.100 -0.098 0.000 0.646 86 G HN -0.636 7.438 8.290 -0.087 0.163 0.517 87 V N 1.598 121.525 119.914 0.022 0.000 2.655 87 V HA -0.143 nan 4.120 nan 0.000 0.300 87 V C 0.278 176.386 176.094 0.024 0.000 1.044 87 V CA 0.619 62.942 62.300 0.038 0.000 1.095 87 V CB 0.216 32.114 31.823 0.125 0.000 0.952 87 V HN -0.418 7.760 8.190 0.062 0.049 0.485 88 I N 6.981 127.542 120.570 -0.016 0.000 2.297 88 I HA 0.205 nan 4.170 nan 0.000 0.291 88 I C -1.290 174.809 176.117 -0.031 0.000 1.033 88 I CA -1.129 60.165 61.300 -0.010 0.000 1.253 88 I CB -0.903 37.079 38.000 -0.030 0.000 1.396 88 I HN -0.181 8.418 8.210 -0.035 -0.410 0.476 89 I N 6.025 126.597 120.570 0.002 0.000 2.802 89 I HA 0.378 nan 4.170 nan 0.000 0.298 89 I C -1.714 174.365 176.117 -0.063 0.000 1.176 89 I CA -1.475 59.751 61.300 -0.123 0.000 1.025 89 I CB 4.170 42.003 38.000 -0.279 0.000 1.243 89 I HN 0.191 8.457 8.210 0.094 0.000 0.424 90 K N 2.570 122.878 120.400 -0.154 0.000 2.270 90 K HA 0.500 nan 4.320 nan 0.000 0.255 90 K C -1.676 174.848 176.600 -0.127 0.000 0.936 90 K CA -1.359 54.917 56.287 -0.019 0.000 0.809 90 K CB 2.634 35.133 32.500 -0.001 0.000 1.131 90 K HN -0.013 8.094 8.250 -0.238 0.000 0.427 91 W N 1.992 123.313 121.300 0.036 0.000 2.529 91 W HA 0.566 nan 4.660 nan 0.000 0.321 91 W C -1.140 175.393 176.519 0.023 0.000 1.047 91 W CA -1.290 56.080 57.345 0.041 0.000 1.216 91 W CB 2.438 31.917 29.460 0.031 0.000 1.357 91 W HN 0.952 9.367 8.180 0.393 0.000 0.489 92 M N 4.291 124.030 119.600 0.232 0.000 2.053 92 M HA 0.672 nan 4.480 nan 0.000 0.297 92 M C -2.417 173.989 176.300 0.177 0.000 0.921 92 M CA -0.619 54.773 55.300 0.154 0.000 0.918 92 M CB 2.156 34.824 32.600 0.114 0.000 1.499 92 M HN 0.979 9.414 8.290 0.240 0.000 0.422 93 L N 6.426 127.699 121.223 0.084 0.000 2.280 93 L HA 0.727 nan 4.340 nan 0.000 0.287 93 L C -1.603 175.311 176.870 0.073 0.000 1.023 93 L CA -0.852 54.010 54.840 0.036 0.000 0.819 93 L CB 0.726 42.629 42.059 -0.260 0.000 1.212 93 L HN 1.114 9.357 8.230 0.021 0.000 0.420 94 I N 2.988 123.680 120.570 0.203 0.000 2.406 94 I HA 0.631 nan 4.170 nan 0.000 0.290 94 I C -2.073 174.144 176.117 0.167 0.000 0.999 94 I CA -0.873 60.541 61.300 0.190 0.000 1.124 94 I CB 1.772 39.901 38.000 0.216 0.000 1.289 94 I HN 0.671 9.031 8.210 0.249 0.000 0.441 95 D N 7.051 127.470 120.400 0.031 0.000 2.683 95 D HA 0.103 nan 4.640 nan 0.000 0.246 95 D C -0.529 175.509 176.300 -0.437 0.000 1.238 95 D CA -0.107 53.820 54.000 -0.122 0.000 0.759 95 D CB 4.414 45.120 40.800 -0.157 0.000 1.349 95 D HN 0.072 8.444 8.370 0.004 0.000 0.426 96 G N 0.114 108.394 108.800 -0.867 0.000 2.494 96 G HA2 -0.034 nan 3.960 nan 0.000 0.216 96 G HA3 -0.034 nan 3.960 nan 0.000 0.216 96 G C -0.243 174.187 174.900 -0.783 0.000 1.140 96 G CA 0.304 44.532 45.100 -1.453 0.000 0.801 96 G HN 0.372 8.267 8.290 -0.658 0.000 0.536 97 R N -1.527 118.674 120.500 -0.498 0.000 2.652 97 R HA -0.072 nan 4.340 nan 0.000 0.271 97 R C -0.615 175.391 176.300 -0.490 0.000 1.129 97 R CA -0.313 55.599 56.100 -0.312 0.000 1.200 97 R CB 0.958 31.170 30.300 -0.146 0.000 1.146 97 R HN -0.351 8.010 8.270 -0.418 -0.342 0.581 98 H N -1.064 117.877 119.070 -0.215 0.000 2.487 98 H HA 0.170 nan 4.556 nan 0.000 0.333 98 H C -0.439 174.740 175.328 -0.249 0.000 1.114 98 H CA -0.112 55.820 56.048 -0.193 0.000 1.310 98 H CB 1.189 30.900 29.762 -0.086 0.000 1.462 98 H HN 0.073 8.338 8.280 -0.026 0.000 0.516 99 H N -0.159 118.922 119.070 0.018 0.000 2.511 99 H HA 0.030 nan 4.556 nan 0.000 0.346 99 H C -0.378 174.955 175.328 0.008 0.000 1.128 99 H CA 0.063 56.103 56.048 -0.013 0.000 1.342 99 H CB 1.150 30.881 29.762 -0.051 0.000 1.470 99 H HN 0.082 8.408 8.280 0.077 0.000 0.546 100 D N 2.375 122.841 120.400 0.109 0.000 2.487 100 D HA -0.027 nan 4.640 nan 0.000 0.243 100 D C -0.107 176.219 176.300 0.044 0.000 1.154 100 D CA -0.872 53.159 54.000 0.052 0.000 0.876 100 D CB 0.559 41.375 40.800 0.027 0.000 1.161 100 D HN -0.030 8.298 8.370 0.109 0.107 0.478 101 P HA -0.152 nan 4.420 nan 0.000 0.222 101 P C 1.038 178.334 177.300 -0.007 0.000 1.142 101 P CA 1.807 64.914 63.100 0.012 0.000 0.788 101 P CB -0.107 31.593 31.700 0.000 0.000 0.767 102 I N -6.126 114.437 120.570 -0.013 0.000 2.916 102 I HA -0.319 nan 4.170 nan 0.000 0.267 102 I C 0.709 176.804 176.117 -0.036 0.000 1.263 102 I CA 2.711 64.000 61.300 -0.020 0.000 1.471 102 I CB -0.695 37.301 38.000 -0.008 0.000 1.089 102 I HN -0.416 8.020 8.210 -0.008 -0.231 0.468 103 L N -1.676 119.519 121.223 -0.046 0.000 2.509 103 L HA -0.133 nan 4.340 nan 0.000 0.222 103 L C -0.041 176.781 176.870 -0.080 0.000 1.123 103 L CA 0.292 55.077 54.840 -0.092 0.000 0.856 103 L CB -0.459 41.527 42.059 -0.120 0.000 0.985 103 L HN -0.217 7.939 8.230 -0.024 0.060 0.456 104 N N 0.200 118.873 118.700 -0.045 0.000 2.399 104 N HA -0.131 nan 4.740 nan 0.000 0.250 104 N C 0.246 175.734 175.510 -0.038 0.000 1.272 104 N CA 1.150 54.182 53.050 -0.031 0.000 0.928 104 N CB 0.584 39.065 38.487 -0.011 0.000 1.158 104 N HN -0.720 7.475 8.380 -0.030 0.167 0.463 105 G N -2.252 106.532 108.800 -0.027 0.000 2.153 105 G HA2 -0.298 nan 3.960 nan 0.000 0.252 105 G HA3 -0.298 nan 3.960 nan 0.000 0.252 105 G C -0.651 174.228 174.900 -0.035 0.000 0.994 105 G CA 0.167 45.252 45.100 -0.025 0.000 0.698 105 G HN 0.279 8.557 8.290 -0.019 0.000 0.521 106 L N -0.668 120.528 121.223 -0.045 0.000 2.280 106 L HA 0.189 nan 4.340 nan 0.000 0.287 106 L C 0.940 177.805 176.870 -0.008 0.000 1.023 106 L CA -1.536 53.271 54.840 -0.056 0.000 0.819 106 L CB 0.279 42.273 42.059 -0.108 0.000 1.212 106 L HN -0.592 7.569 8.230 -0.045 0.042 0.420 107 R N 4.369 124.879 120.500 0.017 0.000 2.159 107 R HA -0.321 nan 4.340 nan 0.000 0.237 107 R C -0.032 176.311 176.300 0.072 0.000 1.131 107 R CA 2.638 58.764 56.100 0.044 0.000 0.982 107 R CB -0.432 29.900 30.300 0.054 0.000 0.868 107 R HN 0.743 9.019 8.270 0.010 0.000 0.453 108 D N -5.509 114.951 120.400 0.100 0.000 2.349 108 D HA -0.026 nan 4.640 nan 0.000 0.215 108 D C -1.396 175.027 176.300 0.205 0.000 1.016 108 D CA 0.408 54.509 54.000 0.168 0.000 0.870 108 D CB 0.026 40.981 40.800 0.258 0.000 0.917 108 D HN -0.238 8.130 8.370 0.076 0.047 0.524 109 V N -2.385 117.602 119.914 0.121 0.000 2.487 109 V HA 0.592 nan 4.120 nan 0.000 0.298 109 V C -1.387 174.735 176.094 0.047 0.000 1.028 109 V CA -1.848 60.521 62.300 0.114 0.000 0.860 109 V CB 1.611 33.435 31.823 0.000 0.000 0.991 109 V HN -0.557 7.507 8.190 0.061 0.163 0.427 110 T N 10.233 124.823 114.554 0.059 0.000 2.797 110 T HA 0.483 nan 4.350 nan 0.000 0.279 110 T C -1.614 173.072 174.700 -0.022 0.000 0.991 110 T CA -0.821 61.295 62.100 0.025 0.000 0.979 110 T CB 1.578 70.477 68.868 0.052 0.000 0.943 110 T HN 0.687 8.883 8.240 0.109 0.109 0.444 111 L N 4.465 125.654 121.223 -0.056 0.000 2.317 111 L HA 0.915 nan 4.340 nan 0.000 0.281 111 L C -0.925 175.939 176.870 -0.009 0.000 1.024 111 L CA -0.893 53.873 54.840 -0.123 0.000 0.810 111 L CB 1.605 43.573 42.059 -0.153 0.000 1.240 111 L HN 0.275 8.488 8.230 -0.028 0.000 0.427 112 V N 3.745 123.677 119.914 0.030 0.000 2.588 112 V HA 0.269 nan 4.120 nan 0.000 0.304 112 V C -0.878 175.208 176.094 -0.014 0.000 1.042 112 V CA -0.870 61.450 62.300 0.034 0.000 0.877 112 V CB 3.324 35.198 31.823 0.086 0.000 0.996 112 V HN 0.888 9.102 8.190 0.040 0.000 0.425 113 T N 9.071 123.562 114.554 -0.104 0.000 3.145 113 T HA 0.438 nan 4.350 nan 0.000 0.348 113 T C -1.236 173.288 174.700 -0.293 0.000 1.299 113 T CA -0.181 61.767 62.100 -0.252 0.000 1.037 113 T CB -1.060 67.623 68.868 -0.309 0.000 1.122 113 T HN 0.305 8.498 8.240 -0.077 0.000 0.600 114 R N 3.722 124.005 120.500 -0.361 0.000 2.536 114 R HA 0.201 nan 4.340 nan 0.000 0.269 114 R C -1.853 174.214 176.300 -0.389 0.000 1.113 114 R CA -1.424 54.427 56.100 -0.416 0.000 0.948 114 R CB 3.855 33.815 30.300 -0.567 0.000 1.237 114 R HN 0.019 7.984 8.270 -0.341 0.100 0.441 115 F N 2.252 122.094 119.950 -0.180 0.000 2.438 115 F HA -0.001 nan 4.527 nan 0.000 0.356 115 F C 0.011 175.729 175.800 -0.137 0.000 1.099 115 F CA -0.620 57.314 58.000 -0.109 0.000 1.185 115 F CB 0.694 39.649 39.000 -0.075 0.000 1.115 115 F HN 0.028 8.223 8.300 -0.175 0.000 0.526 116 V N 1.096 121.101 119.914 0.152 0.000 2.732 116 V HA 0.146 nan 4.120 nan 0.000 0.297 116 V C -1.188 175.010 176.094 0.173 0.000 1.060 116 V CA -1.113 61.294 62.300 0.179 0.000 1.038 116 V CB 0.741 32.746 31.823 0.302 0.000 1.003 116 V HN 0.239 8.560 8.190 0.219 0.000 0.481 117 D N 2.674 123.193 120.400 0.199 0.000 2.592 117 D HA 0.071 nan 4.640 nan 0.000 0.263 117 D C -0.140 176.243 176.300 0.138 0.000 1.132 117 D CA -1.829 52.250 54.000 0.131 0.000 0.996 117 D CB 2.032 42.889 40.800 0.095 0.000 1.442 117 D HN -0.562 7.989 8.370 0.301 0.000 0.486 118 E N -0.245 120.005 120.200 0.082 0.000 2.070 118 E HA -0.440 nan 4.350 nan 0.000 0.197 118 E C 1.779 178.414 176.600 0.058 0.000 1.004 118 E CA 4.186 60.620 56.400 0.058 0.000 0.805 118 E CB 0.052 29.772 29.700 0.033 0.000 0.744 118 E HN 0.258 8.656 8.360 0.063 0.000 0.451 119 E N -1.559 118.684 120.200 0.071 0.000 2.085 119 E HA -0.305 nan 4.350 nan 0.000 0.194 119 E C 2.042 178.691 176.600 0.082 0.000 0.994 119 E CA 2.779 59.218 56.400 0.066 0.000 0.801 119 E CB -0.586 29.159 29.700 0.075 0.000 0.743 119 E HN 0.144 8.547 8.360 0.072 0.000 0.453 120 Y N 0.249 120.564 120.300 0.025 0.000 2.200 120 Y HA -0.328 nan 4.550 nan 0.000 0.290 120 Y C 1.687 177.604 175.900 0.029 0.000 1.137 120 Y CA 2.839 60.957 58.100 0.030 0.000 1.163 120 Y CB 0.113 38.598 38.460 0.043 0.000 0.988 120 Y HN -0.379 8.192 8.280 0.241 -0.147 0.518 121 L N -1.905 119.293 121.223 -0.041 0.000 2.043 121 L HA -0.560 nan 4.340 nan 0.000 0.212 121 L C 2.358 179.148 176.870 -0.134 0.000 1.075 121 L CA 3.544 58.329 54.840 -0.092 0.000 0.752 121 L CB -0.550 41.513 42.059 0.007 0.000 0.891 121 L HN 0.131 8.428 8.230 0.113 0.000 0.432 122 R N -2.849 117.595 120.500 -0.092 0.000 2.096 122 R HA -0.358 nan 4.340 nan 0.000 0.235 122 R C 2.318 178.549 176.300 -0.114 0.000 1.127 122 R CA 3.687 59.739 56.100 -0.081 0.000 0.968 122 R CB -0.505 29.767 30.300 -0.046 0.000 0.861 122 R HN -0.247 7.980 8.270 -0.053 0.011 0.440 123 S N -0.138 115.463 115.700 -0.166 0.000 2.371 123 S HA -0.158 nan 4.470 nan 0.000 0.224 123 S C 2.236 176.709 174.600 -0.212 0.000 1.029 123 S CA 2.928 61.026 58.200 -0.170 0.000 0.978 123 S CB -0.071 63.036 63.200 -0.156 0.000 0.833 123 S HN -0.655 7.441 8.310 -0.186 0.103 0.466 124 I N -1.247 119.113 120.570 -0.350 0.000 2.546 124 I HA -0.212 nan 4.170 nan 0.000 0.255 124 I C 1.330 177.373 176.117 -0.123 0.000 1.163 124 I CA 2.659 63.804 61.300 -0.258 0.000 1.457 124 I CB -0.222 37.586 38.000 -0.321 0.000 1.092 124 I HN 0.058 7.970 8.210 -0.498 0.000 0.434 125 K N 1.070 121.403 120.400 -0.112 0.000 2.057 125 K HA -0.284 nan 4.320 nan 0.000 0.206 125 K C 2.119 178.707 176.600 -0.020 0.000 1.050 125 K CA 2.580 58.836 56.287 -0.052 0.000 0.935 125 K CB -0.601 31.866 32.500 -0.055 0.000 0.715 125 K HN -0.123 7.933 8.250 -0.149 0.105 0.439 126 K N -2.628 117.743 120.400 -0.048 0.000 2.148 126 K HA -0.318 nan 4.320 nan 0.000 0.204 126 K C 2.010 178.616 176.600 0.011 0.000 1.050 126 K CA 2.935 59.202 56.287 -0.035 0.000 0.942 126 K CB 0.055 32.521 32.500 -0.056 0.000 0.724 126 K HN -0.354 7.779 8.250 -0.076 0.071 0.446 127 Q N -2.762 117.032 119.800 -0.010 0.000 2.331 127 Q HA -0.121 nan 4.340 nan 0.000 0.203 127 Q C 1.513 177.526 176.000 0.020 0.000 0.944 127 Q CA 1.933 57.739 55.803 0.005 0.000 0.892 127 Q CB 0.208 28.937 28.738 -0.015 0.000 0.983 127 Q HN -0.402 7.738 8.270 -0.045 0.103 0.482 128 L N -2.276 118.958 121.223 0.019 0.000 2.209 128 L HA 0.022 nan 4.340 nan 0.000 0.207 128 L C 0.287 177.171 176.870 0.023 0.000 1.094 128 L CA -0.034 54.813 54.840 0.013 0.000 0.790 128 L CB -0.133 41.926 42.059 -0.001 0.000 0.932 128 L HN -0.276 7.958 8.230 0.006 0.000 0.447 129 H N 4.155 123.206 119.070 -0.033 0.000 3.115 129 H HA -0.103 nan 4.556 nan 0.000 0.324 129 H C -1.488 173.826 175.328 -0.023 0.000 1.007 129 H CA 1.338 57.368 56.048 -0.029 0.000 1.385 129 H CB 0.595 30.340 29.762 -0.030 0.000 1.351 129 H HN -0.675 7.691 8.280 0.142 0.000 0.592 130 P HA 0.269 nan 4.420 nan 0.000 0.254 130 P C -1.391 175.746 177.300 -0.271 0.000 1.620 130 P CA -0.409 62.239 63.100 -0.752 0.000 1.050 130 P CB 0.308 31.534 31.700 -0.791 0.000 1.539 131 S N 2.001 117.604 115.700 -0.161 0.000 2.584 131 S HA -0.121 nan 4.470 nan 0.000 0.270 131 S C -0.311 174.244 174.600 -0.074 0.000 1.346 131 S CA 1.282 59.422 58.200 -0.101 0.000 1.018 131 S CB 0.566 63.721 63.200 -0.075 0.000 0.899 131 S HN -0.277 7.892 8.310 -0.138 0.058 0.542 132 K N 1.806 122.165 120.400 -0.069 0.000 2.298 132 K HA 0.071 nan 4.320 nan 0.000 0.280 132 K C -1.526 175.041 176.600 -0.055 0.000 1.032 132 K CA -0.663 55.592 56.287 -0.054 0.000 0.958 132 K CB 0.578 33.043 32.500 -0.059 0.000 0.978 132 K HN 0.474 8.678 8.250 -0.077 0.000 0.472 133 I N 2.671 123.220 120.570 -0.034 0.000 2.441 133 I HA 0.619 nan 4.170 nan 0.000 0.295 133 I C -1.330 174.781 176.117 -0.010 0.000 0.994 133 I CA -1.039 60.244 61.300 -0.029 0.000 1.144 133 I CB 2.576 40.568 38.000 -0.013 0.000 1.314 133 I HN 0.402 8.600 8.210 -0.020 0.000 0.445 134 I N 5.380 125.935 120.570 -0.024 0.000 2.389 134 I HA 0.527 nan 4.170 nan 0.000 0.288 134 I C -2.026 174.126 176.117 0.059 0.000 0.999 134 I CA -1.309 60.004 61.300 0.022 0.000 1.129 134 I CB 2.255 40.218 38.000 -0.062 0.000 1.288 134 I HN 0.597 8.774 8.210 -0.055 0.000 0.444 135 L N 7.896 129.186 121.223 0.112 0.000 2.317 135 L HA 0.878 nan 4.340 nan 0.000 0.281 135 L C -2.284 174.602 176.870 0.026 0.000 1.024 135 L CA -1.256 53.628 54.840 0.072 0.000 0.810 135 L CB 3.103 45.199 42.059 0.062 0.000 1.240 135 L HN 0.235 8.565 8.230 0.166 0.000 0.427 136 I N 5.703 126.233 120.570 -0.066 0.000 2.499 136 I HA 0.494 nan 4.170 nan 0.000 0.288 136 I C -2.380 173.569 176.117 -0.279 0.000 1.048 136 I CA -1.187 59.947 61.300 -0.277 0.000 1.062 136 I CB 3.159 40.825 38.000 -0.556 0.000 1.238 136 I HN 0.669 8.866 8.210 -0.022 0.000 0.426 137 S N 5.626 121.215 115.700 -0.185 0.000 2.532 137 S HA 0.487 nan 4.470 nan 0.000 0.299 137 S C -2.032 172.583 174.600 0.026 0.000 1.105 137 S CA -1.094 57.091 58.200 -0.025 0.000 1.018 137 S CB 2.280 65.506 63.200 0.042 0.000 1.021 137 S HN 0.532 8.730 8.310 -0.187 0.000 0.483 138 D N 7.679 128.170 120.400 0.151 0.000 2.785 138 D HA 0.256 nan 4.640 nan 0.000 0.324 138 D C -0.703 175.712 176.300 0.191 0.000 1.523 138 D CA -1.119 52.999 54.000 0.197 0.000 0.789 138 D CB 1.424 42.416 40.800 0.319 0.000 1.171 138 D HN 0.385 8.883 8.370 0.214 0.000 0.447 139 V N -3.425 116.586 119.914 0.162 0.000 2.843 139 V HA 0.235 nan 4.120 nan 0.000 0.305 139 V C -1.003 175.139 176.094 0.080 0.000 1.065 139 V CA 0.240 62.619 62.300 0.131 0.000 1.116 139 V CB 0.319 32.209 31.823 0.113 0.000 0.968 139 V HN -0.804 7.476 8.190 0.151 0.000 0.487 140 R N 3.131 123.665 120.500 0.056 0.000 2.564 140 R HA 0.362 nan 4.340 nan 0.000 0.284 140 R C -0.659 175.627 176.300 -0.024 0.000 1.031 140 R CA -0.620 55.486 56.100 0.010 0.000 0.904 140 R CB 1.349 31.667 30.300 0.030 0.000 1.199 140 R HN 0.203 8.518 8.270 0.075 0.000 0.443 149 S N -0.127 115.522 115.700 -0.085 0.000 2.576 149 S HA -0.034 nan 4.470 nan 0.000 0.272 149 S C 1.530 176.036 174.600 -0.157 0.000 1.352 149 S CA -0.220 57.924 58.200 -0.093 0.000 1.021 149 S CB 1.077 64.224 63.200 -0.089 0.000 0.887 149 S HN -0.000 8.440 8.310 -0.082 -0.180 0.542 150 T N 3.346 117.804 114.554 -0.160 0.000 2.788 150 T HA -0.212 nan 4.350 nan 0.000 0.268 150 T C 1.874 176.406 174.700 -0.280 0.000 1.044 150 T CA 5.165 67.122 62.100 -0.238 0.000 1.139 150 T CB -0.387 68.349 68.868 -0.219 0.000 0.867 150 T HN 0.677 8.850 8.240 -0.112 0.000 0.454 151 A N 0.400 123.090 122.820 -0.218 0.000 1.972 151 A HA -0.145 nan 4.320 nan 0.000 0.219 151 A C 2.385 179.830 177.584 -0.231 0.000 1.169 151 A CA 2.964 54.874 52.037 -0.213 0.000 0.635 151 A CB -0.826 18.084 19.000 -0.150 0.000 0.810 151 A HN 0.307 8.345 8.150 -0.172 0.009 0.446 152 D N -0.425 119.844 120.400 -0.219 0.000 2.117 152 D HA -0.169 nan 4.640 nan 0.000 0.198 152 D C 2.220 178.321 176.300 -0.332 0.000 0.982 152 D CA 2.921 56.785 54.000 -0.227 0.000 0.828 152 D CB -0.244 40.448 40.800 -0.180 0.000 0.967 152 D HN -0.462 7.660 8.370 -0.193 0.132 0.464 153 L N -0.439 120.535 121.223 -0.414 0.000 1.970 153 L HA -0.408 nan 4.340 nan 0.000 0.212 153 L C 2.066 178.396 176.870 -0.899 0.000 1.071 153 L CA 3.287 57.711 54.840 -0.693 0.000 0.751 153 L CB -0.301 41.414 42.059 -0.573 0.000 0.889 153 L HN -0.326 7.623 8.230 -0.343 0.075 0.432 154 L N -3.040 117.787 121.223 -0.659 0.000 2.089 154 L HA -0.529 nan 4.340 nan 0.000 0.213 154 L C 2.612 179.253 176.870 -0.380 0.000 1.079 154 L CA 3.328 57.818 54.840 -0.582 0.000 0.758 154 L CB -0.993 40.762 42.059 -0.506 0.000 0.891 154 L HN 0.096 7.991 8.230 -0.559 0.000 0.433 155 S N -1.169 114.332 115.700 -0.332 0.000 2.356 155 S HA -0.346 nan 4.470 nan 0.000 0.223 155 S C 2.361 176.840 174.600 -0.201 0.000 1.032 155 S CA 3.582 61.649 58.200 -0.221 0.000 1.005 155 S CB -0.586 62.496 63.200 -0.197 0.000 0.867 155 S HN -0.436 7.650 8.310 -0.354 0.011 0.449 156 N N 1.647 120.166 118.700 -0.302 0.000 2.142 156 N HA -0.282 nan 4.740 nan 0.000 0.186 156 N C 2.677 178.131 175.510 -0.093 0.000 1.023 156 N CA 3.334 56.248 53.050 -0.227 0.000 0.852 156 N CB 0.117 38.410 38.487 -0.323 0.000 0.998 156 N HN -0.460 7.576 8.380 -0.414 0.095 0.424 157 Y N -0.798 119.474 120.300 -0.047 0.000 2.242 157 Y HA -0.314 nan 4.550 nan 0.000 0.291 157 Y C 1.851 177.749 175.900 -0.004 0.000 1.137 157 Y CA 1.143 59.240 58.100 -0.005 0.000 1.181 157 Y CB -1.059 37.397 38.460 -0.006 0.000 0.989 157 Y HN 0.290 8.190 8.280 -0.633 0.000 0.527 158 A N -0.566 122.302 122.820 0.080 0.000 1.902 158 A HA -0.289 nan 4.320 nan 0.000 0.217 158 A C 1.921 179.532 177.584 0.045 0.000 1.181 158 A CA 2.952 55.020 52.037 0.052 0.000 0.623 158 A CB -0.881 18.115 19.000 -0.008 0.000 0.818 158 A HN 0.170 8.310 8.150 -0.016 0.000 0.443 159 L N -1.778 119.461 121.223 0.028 0.000 2.093 159 L HA -0.337 nan 4.340 nan 0.000 0.208 159 L C 1.865 178.771 176.870 0.059 0.000 1.085 159 L CA 2.789 57.650 54.840 0.035 0.000 0.755 159 L CB -0.249 41.824 42.059 0.023 0.000 0.904 159 L HN -0.413 7.741 8.230 0.001 0.077 0.435 160 Q N -1.439 118.413 119.800 0.087 0.000 2.170 160 Q HA -0.438 nan 4.340 nan 0.000 0.203 160 Q C 2.613 178.654 176.000 0.068 0.000 0.976 160 Q CA 3.466 59.325 55.803 0.094 0.000 0.858 160 Q CB -0.443 28.380 28.738 0.141 0.000 0.907 160 Q HN -0.018 8.238 8.270 0.100 0.074 0.433 161 N N -0.302 118.440 118.700 0.070 0.000 2.270 161 N HA -0.170 nan 4.740 nan 0.000 0.181 161 N C 2.381 177.901 175.510 0.017 0.000 1.016 161 N CA 2.751 55.828 53.050 0.045 0.000 0.870 161 N CB -0.323 38.202 38.487 0.063 0.000 0.979 161 N HN -0.357 8.069 8.380 0.092 0.009 0.431 162 V N 1.929 121.857 119.914 0.023 0.000 2.548 162 V HA -0.331 nan 4.120 nan 0.000 0.249 162 V C 1.424 177.520 176.094 0.004 0.000 1.055 162 V CA 3.950 66.256 62.300 0.010 0.000 1.065 162 V CB -0.519 31.315 31.823 0.018 0.000 0.681 162 V HN -0.493 7.606 8.190 0.037 0.113 0.462 163 M N -0.226 119.386 119.600 0.019 0.000 2.080 163 M HA -0.521 nan 4.480 nan 0.000 0.260 163 M C 2.033 178.322 176.300 -0.018 0.000 1.068 163 M CA 4.945 60.256 55.300 0.019 0.000 1.109 163 M CB -0.122 32.504 32.600 0.043 0.000 1.342 163 M HN -0.317 7.905 8.290 0.033 0.088 0.405 164 I N -1.323 119.224 120.570 -0.039 0.000 2.202 164 I HA -0.547 nan 4.170 nan 0.000 0.242 164 I C 2.140 178.168 176.117 -0.148 0.000 1.091 164 I CA 4.137 65.363 61.300 -0.122 0.000 1.368 164 I CB -0.414 37.496 38.000 -0.150 0.000 1.058 164 I HN -0.532 7.669 8.210 -0.014 0.000 0.410 165 S N 0.811 116.453 115.700 -0.097 0.000 2.356 165 S HA -0.303 nan 4.470 nan 0.000 0.223 165 S C 1.527 176.083 174.600 -0.073 0.000 1.032 165 S CA 3.133 61.280 58.200 -0.087 0.000 1.005 165 S CB -0.011 63.156 63.200 -0.055 0.000 0.867 165 S HN -0.243 8.027 8.310 -0.066 0.000 0.449 166 I N 0.604 121.142 120.570 -0.053 0.000 2.235 166 I HA -0.210 nan 4.170 nan 0.000 0.241 166 I C 1.063 177.150 176.117 -0.050 0.000 1.085 166 I CA 2.169 63.442 61.300 -0.046 0.000 1.378 166 I CB 0.296 38.276 38.000 -0.032 0.000 1.076 166 I HN -0.238 7.946 8.210 -0.044 0.000 0.415 167 L N -3.334 117.861 121.223 -0.047 0.000 2.141 167 L HA -0.158 nan 4.340 nan 0.000 0.209 167 L C -0.079 176.760 176.870 -0.053 0.000 1.094 167 L CA 0.318 55.133 54.840 -0.041 0.000 0.763 167 L CB -0.156 41.889 42.059 -0.024 0.000 0.908 167 L HN 0.064 8.169 8.230 -0.042 0.099 0.437 168 N N -1.914 116.731 118.700 -0.093 0.000 2.696 168 N HA -0.291 nan 4.740 nan 0.000 0.256 168 N C -2.365 173.092 175.510 -0.089 0.000 1.031 168 N CA -0.456 52.521 53.050 -0.121 0.000 0.730 168 N CB -0.310 38.131 38.487 -0.076 0.000 0.894 168 N HN -0.326 7.866 8.380 -0.107 0.123 0.544 169 P HA 0.126 nan 4.420 nan 0.000 0.276 169 P C -0.417 176.943 177.300 0.101 0.000 1.261 169 P CA -0.667 62.440 63.100 0.012 0.000 0.800 169 P CB 1.037 32.773 31.700 0.059 0.000 1.066 170 V N -7.724 112.268 119.914 0.130 0.000 3.129 170 V HA 0.201 nan 4.120 nan 0.000 0.259 170 V C -1.143 175.104 176.094 0.255 0.000 1.116 170 V CA -0.118 62.279 62.300 0.163 0.000 1.127 170 V CB -0.087 31.767 31.823 0.052 0.000 0.742 170 V HN 0.667 8.905 8.190 0.080 0.000 0.474 171 A N -2.999 119.997 122.820 0.293 0.000 2.599 171 A HA 0.731 nan 4.320 nan 0.000 0.290 171 A C -2.782 175.047 177.584 0.408 0.000 1.101 171 A CA 0.026 52.235 52.037 0.287 0.000 0.674 171 A CB 2.385 21.481 19.000 0.160 0.000 1.277 171 A HN -0.760 7.503 8.150 0.245 0.035 0.419 172 S N -2.248 113.670 115.700 0.364 0.000 2.537 172 S HA 0.655 nan 4.470 nan 0.000 0.270 172 S C -1.986 172.443 174.600 -0.285 0.000 1.142 172 S CA -0.454 57.848 58.200 0.169 0.000 0.870 172 S CB 3.372 66.721 63.200 0.247 0.000 1.112 172 S HN 0.722 9.102 8.310 0.270 0.093 0.466 173 S N 1.946 117.345 115.700 -0.501 0.000 2.605 173 S HA 0.740 nan 4.470 nan 0.000 0.308 173 S C -2.134 172.292 174.600 -0.291 0.000 1.113 173 S CA -1.367 56.410 58.200 -0.706 0.000 1.049 173 S CB 1.025 63.581 63.200 -1.074 0.000 1.001 173 S HN 0.692 8.735 8.310 -0.276 0.101 0.480 174 L N 4.703 125.830 121.223 -0.160 0.000 2.381 174 L HA 0.451 nan 4.340 nan 0.000 0.268 174 L C -1.675 175.225 176.870 0.050 0.000 0.997 174 L CA -1.499 53.322 54.840 -0.032 0.000 0.818 174 L CB 4.189 46.250 42.059 0.003 0.000 1.310 174 L HN 0.797 8.814 8.230 -0.170 0.111 0.416 175 K N 2.774 123.240 120.400 0.111 0.000 2.412 175 K HA -0.055 nan 4.320 nan 0.000 0.281 175 K C -1.163 175.616 176.600 0.297 0.000 1.027 175 K CA 1.040 57.430 56.287 0.172 0.000 0.989 175 K CB 0.738 33.344 32.500 0.176 0.000 0.935 175 K HN 0.326 8.638 8.250 0.104 0.000 0.475 176 W N 8.237 129.532 121.300 -0.009 0.000 2.802 176 W HA 0.058 nan 4.660 nan 0.000 0.331 176 W C -3.084 173.368 176.519 -0.113 0.000 1.021 176 W CA -1.162 56.108 57.345 -0.124 0.000 1.259 176 W CB 2.934 32.274 29.460 -0.200 0.000 1.323 176 W HN 0.607 8.902 8.180 0.192 0.000 0.432 177 R N 8.516 128.658 120.500 -0.596 0.000 2.483 177 R HA 0.412 nan 4.340 nan 0.000 0.303 177 R C -2.064 173.580 176.300 -1.093 0.000 0.987 177 R CA -1.324 54.298 56.100 -0.797 0.000 0.881 177 R CB 3.280 33.403 30.300 -0.295 0.000 1.177 177 R HN 0.183 8.402 8.270 -0.086 0.000 0.451 178 C N 7.039 125.400 119.300 -1.564 0.000 2.662 178 C HA 0.117 nan 4.460 nan 0.000 0.420 178 C C -1.529 173.159 174.990 -0.504 0.000 1.314 178 C CA -2.033 56.362 59.018 -1.038 0.000 1.963 178 C CB -0.682 26.416 27.740 -1.071 0.000 2.686 178 C HN 0.695 7.924 8.230 -1.669 0.000 0.609 179 P HA 0.108 nan 4.420 nan 0.000 0.272 179 P C -1.854 175.293 177.300 -0.255 0.000 1.240 179 P CA -0.123 62.782 63.100 -0.326 0.000 0.791 179 P CB 0.764 32.403 31.700 -0.102 0.000 0.978 180 F N -0.207 119.814 119.950 0.119 0.000 2.443 180 F HA 0.106 nan 4.527 nan 0.000 0.353 180 F C 1.053 176.990 175.800 0.228 0.000 1.101 180 F CA -2.242 55.818 58.000 0.099 0.000 1.226 180 F CB -1.060 37.932 39.000 -0.013 0.000 1.140 180 F HN 0.195 8.112 8.300 -0.638 0.000 0.557 181 P HA -0.285 nan 4.420 nan 0.000 0.215 181 P C 0.668 178.117 177.300 0.247 0.000 1.157 181 P CA 2.871 66.110 63.100 0.231 0.000 0.874 181 P CB -0.440 31.312 31.700 0.087 0.000 0.790 182 D N -5.042 115.482 120.400 0.207 0.000 2.378 182 D HA -0.139 nan 4.640 nan 0.000 0.227 182 D C 0.561 176.975 176.300 0.189 0.000 1.012 182 D CA 1.412 55.510 54.000 0.163 0.000 0.905 182 D CB -1.413 39.451 40.800 0.108 0.000 0.895 182 D HN 0.430 8.922 8.370 0.202 0.000 0.532 183 Q N -2.421 117.531 119.800 0.254 0.000 2.129 183 Q HA 0.080 nan 4.340 nan 0.000 0.274 183 Q C -1.205 174.920 176.000 0.209 0.000 0.854 183 Q CA -1.232 54.688 55.803 0.195 0.000 1.123 183 Q CB 1.233 30.076 28.738 0.175 0.000 1.226 183 Q HN -0.229 8.005 8.270 0.323 0.230 0.454 184 W N 0.233 121.570 121.300 0.061 0.000 2.158 184 W HA -0.144 nan 4.660 nan 0.000 0.339 184 W C -1.008 175.543 176.519 0.053 0.000 1.294 184 W CA 1.533 58.918 57.345 0.066 0.000 1.231 184 W CB 0.807 30.311 29.460 0.075 0.000 1.143 184 W HN -0.428 7.955 8.180 0.438 0.059 0.571 185 I N 1.606 121.829 120.570 -0.579 0.000 3.746 185 I HA -0.002 nan 4.170 nan 0.000 0.262 185 I C -1.039 174.879 176.117 -0.331 0.000 1.153 185 I CA 0.288 61.393 61.300 -0.326 0.000 1.395 185 I CB 1.060 38.879 38.000 -0.301 0.000 1.589 185 I HN 0.006 7.405 8.210 -1.351 0.000 0.441 186 K N -1.896 118.148 120.400 -0.593 0.000 2.597 186 K HA 0.117 nan 4.320 nan 0.000 0.282 186 K C -2.380 174.215 176.600 -0.007 0.000 0.975 186 K CA -1.455 54.736 56.287 -0.159 0.000 0.867 186 K CB 3.221 35.702 32.500 -0.032 0.000 1.465 186 K HN -0.579 7.089 8.250 -0.969 0.000 0.417 187 D N -0.433 120.187 120.400 0.367 0.000 2.372 187 D HA 0.226 nan 4.640 nan 0.000 0.243 187 D C -1.174 175.315 176.300 0.315 0.000 1.121 187 D CA 0.393 54.650 54.000 0.427 0.000 0.898 187 D CB 0.431 41.386 40.800 0.258 0.000 1.202 187 D HN 0.002 8.572 8.370 0.333 0.000 0.428 188 F N -2.749 117.231 119.950 0.049 0.000 2.715 188 F HA 0.305 nan 4.527 nan 0.000 0.318 188 F C -2.573 173.157 175.800 -0.116 0.000 1.141 188 F CA -1.902 56.115 58.000 0.029 0.000 0.950 188 F CB 2.172 41.206 39.000 0.058 0.000 1.374 188 F HN -0.055 8.039 8.300 -0.343 0.000 0.477 189 Y N -0.666 119.707 120.300 0.121 0.000 2.377 189 Y HA 0.667 nan 4.550 nan 0.000 0.339 189 Y C -0.759 175.137 175.900 -0.006 0.000 1.011 189 Y CA -0.861 57.226 58.100 -0.021 0.000 1.093 189 Y CB 1.742 40.209 38.460 0.012 0.000 1.201 189 Y HN -0.204 8.394 8.280 0.530 0.000 0.455 190 I N -2.226 118.305 120.570 -0.066 0.000 2.957 190 I HA 0.694 nan 4.170 nan 0.000 0.310 190 I C -2.786 173.269 176.117 -0.103 0.000 1.063 190 I CA -3.787 57.392 61.300 -0.202 0.000 1.033 190 I CB 1.854 39.424 38.000 -0.716 0.000 1.230 190 I HN 0.650 8.771 8.210 -0.148 0.000 0.447 191 P HA 0.051 nan 4.420 nan 0.000 0.274 191 P C -1.842 175.451 177.300 -0.011 0.000 1.231 191 P CA -0.428 62.685 63.100 0.023 0.000 0.790 191 P CB 0.554 32.302 31.700 0.080 0.000 0.951 192 H N 3.615 122.675 119.070 -0.018 0.000 2.732 192 H HA -0.120 nan 4.556 nan 0.000 0.351 192 H C -1.076 174.215 175.328 -0.063 0.000 1.090 192 H CA 1.142 57.166 56.048 -0.040 0.000 1.431 192 H CB 1.275 31.030 29.762 -0.012 0.000 1.447 192 H HN 0.273 8.675 8.280 0.204 0.000 0.582 193 G N 1.812 110.201 108.800 -0.685 0.000 2.349 193 G HA2 0.022 nan 3.960 nan 0.000 0.294 193 G HA3 0.022 nan 3.960 nan 0.000 0.294 193 G C -2.882 171.815 174.900 -0.338 0.000 1.380 193 G CA -0.259 44.563 45.100 -0.462 0.000 0.811 193 G HN -0.178 7.684 8.290 -0.713 0.000 0.519 194 N N 0.382 118.991 118.700 -0.152 0.000 2.488 194 N HA 0.147 nan 4.740 nan 0.000 0.274 194 N C -0.089 175.548 175.510 0.212 0.000 1.111 194 N CA 0.207 53.247 53.050 -0.016 0.000 0.974 194 N CB 0.881 39.331 38.487 -0.061 0.000 1.089 194 N HN 0.201 8.507 8.380 -0.123 0.000 0.465 195 K N 4.831 125.426 120.400 0.326 0.000 2.127 195 K HA 0.026 nan 4.320 nan 0.000 0.261 195 K C -0.989 175.896 176.600 0.473 0.000 1.129 195 K CA -1.705 54.820 56.287 0.398 0.000 0.993 195 K CB -1.399 31.382 32.500 0.467 0.000 1.410 195 K HN 0.533 8.957 8.250 0.290 0.000 0.380 196 M N 5.242 125.071 119.600 0.381 0.000 2.227 196 M HA -0.029 nan 4.480 nan 0.000 0.349 196 M C -1.596 174.774 176.300 0.116 0.000 1.443 196 M CA 0.335 55.760 55.300 0.207 0.000 1.110 196 M CB 0.675 33.422 32.600 0.246 0.000 1.773 196 M HN 0.126 8.614 8.290 0.331 0.000 0.463 197 L N 6.499 127.751 121.223 0.048 0.000 2.417 197 L HA 0.077 nan 4.340 nan 0.000 0.268 197 L C -1.251 175.661 176.870 0.071 0.000 1.158 197 L CA -0.200 54.722 54.840 0.137 0.000 0.819 197 L CB 0.157 42.334 42.059 0.197 0.000 1.112 197 L HN 0.274 8.451 8.230 -0.089 0.000 0.458 198 Q N 2.339 122.171 119.800 0.053 0.000 2.368 198 Q HA 0.392 nan 4.340 nan 0.000 0.263 198 Q C -2.164 173.741 176.000 -0.158 0.000 1.009 198 Q CA -3.111 52.641 55.803 -0.084 0.000 0.818 198 Q CB 0.842 29.570 28.738 -0.017 0.000 1.239 198 Q HN 0.428 8.758 8.270 0.099 0.000 0.464 199 P HA -0.002 nan 4.420 nan 0.000 0.271 199 P C -0.806 176.366 177.300 -0.213 0.000 1.218 199 P CA -0.002 62.825 63.100 -0.455 0.000 0.780 199 P CB 0.321 31.581 31.700 -0.734 0.000 0.901 200 F N -3.929 115.957 119.950 -0.106 0.000 2.884 200 F HA -0.525 nan 4.527 nan 0.000 0.294 200 F C -0.539 175.222 175.800 -0.064 0.000 0.723 200 F CA 1.025 58.969 58.000 -0.093 0.000 1.294 200 F CB -2.284 36.639 39.000 -0.128 0.000 1.551 200 F HN -0.118 8.088 8.300 -0.577 -0.253 0.363 201 A N -1.117 121.725 122.820 0.037 0.000 2.327 201 A HA 0.144 nan 4.320 nan 0.000 0.255 201 A C -2.102 175.500 177.584 0.029 0.000 1.099 201 A CA -0.974 51.084 52.037 0.036 0.000 0.801 201 A CB -0.052 18.960 19.000 0.021 0.000 1.062 201 A HN -0.652 7.436 8.150 -0.026 0.046 0.496 202 P HA -0.108 nan 4.420 nan 0.000 0.267 202 P C 0.687 177.975 177.300 -0.020 0.000 1.200 202 P CA 0.522 63.642 63.100 0.033 0.000 0.772 202 P CB -0.069 31.668 31.700 0.061 0.000 0.855 203 S N 4.767 120.429 115.700 -0.064 0.000 2.408 203 S HA -0.496 nan 4.470 nan 0.000 0.241 203 S C 0.566 174.824 174.600 -0.570 0.000 1.080 203 S CA 3.417 61.453 58.200 -0.275 0.000 1.109 203 S CB 0.103 63.170 63.200 -0.223 0.000 0.966 203 S HN 0.362 8.553 8.310 -0.013 0.110 0.449 204 Y N -4.158 116.193 120.300 0.086 0.000 2.681 204 Y HA 0.139 nan 4.550 nan 0.000 0.267 204 Y C -0.947 175.037 175.900 0.140 0.000 1.166 204 Y CA -1.588 56.592 58.100 0.133 0.000 1.209 204 Y CB 0.067 38.645 38.460 0.197 0.000 1.161 204 Y HN -0.585 7.718 8.280 0.059 0.013 0.534 205 S N 2.063 117.843 115.700 0.133 0.000 2.549 205 S HA -0.090 nan 4.470 nan 0.000 0.283 205 S C 0.153 174.829 174.600 0.126 0.000 1.320 205 S CA -0.048 58.228 58.200 0.126 0.000 1.058 205 S CB 0.892 64.137 63.200 0.075 0.000 0.882 205 S HN -0.302 7.862 8.310 0.044 0.172 0.498 206 A N 5.684 128.579 122.820 0.125 0.000 2.465 206 A HA 0.213 nan 4.320 nan 0.000 0.255 206 A C -0.973 176.584 177.584 -0.046 0.000 1.274 206 A CA -0.711 51.381 52.037 0.091 0.000 0.920 206 A CB 0.434 19.521 19.000 0.144 0.000 1.033 206 A HN 0.363 8.598 8.150 0.141 0.000 0.516 207 E N -0.630 119.553 120.200 -0.029 0.000 2.343 207 E HA 0.310 nan 4.350 nan 0.000 0.269 207 E C -1.067 175.517 176.600 -0.027 0.000 1.047 207 E CA -0.291 56.064 56.400 -0.076 0.000 0.874 207 E CB 1.466 31.158 29.700 -0.014 0.000 1.033 207 E HN -0.856 7.426 8.360 0.026 0.094 0.409 208 M N 0.109 119.689 119.600 -0.033 0.000 2.843 208 M HA 0.644 nan 4.480 nan 0.000 0.273 208 M C -2.023 174.345 176.300 0.113 0.000 1.286 208 M CA -1.040 54.300 55.300 0.065 0.000 0.807 208 M CB 4.262 36.932 32.600 0.118 0.000 1.684 208 M HN 0.685 8.808 8.290 -0.099 0.107 0.458 209 R N -2.810 117.773 120.500 0.139 0.000 2.437 209 R HA 0.779 nan 4.340 nan 0.000 0.310 209 R C -1.771 174.604 176.300 0.125 0.000 0.955 209 R CA -2.403 53.765 56.100 0.113 0.000 0.851 209 R CB 1.398 31.731 30.300 0.055 0.000 1.161 209 R HN 0.212 8.571 8.270 0.148 0.000 0.446 210 L N 4.896 126.167 121.223 0.079 0.000 2.278 210 L HA 0.435 nan 4.340 nan 0.000 0.287 210 L C -1.808 175.010 176.870 -0.087 0.000 1.072 210 L CA -1.066 53.780 54.840 0.010 0.000 0.819 210 L CB 1.239 43.248 42.059 -0.084 0.000 1.176 210 L HN 0.850 9.031 8.230 0.086 0.101 0.435 211 L N 8.007 129.202 121.223 -0.047 0.000 2.272 211 L HA 0.494 nan 4.340 nan 0.000 0.289 211 L C -1.335 175.492 176.870 -0.072 0.000 1.032 211 L CA -0.774 54.022 54.840 -0.074 0.000 0.810 211 L CB 0.391 42.526 42.059 0.126 0.000 1.205 211 L HN 0.588 8.838 8.230 0.033 0.000 0.422 212 S N 3.682 119.321 115.700 -0.101 0.000 2.541 212 S HA 0.434 nan 4.470 nan 0.000 0.280 212 S C -1.835 172.548 174.600 -0.362 0.000 1.112 212 S CA -0.628 57.403 58.200 -0.282 0.000 0.925 212 S CB 3.168 66.113 63.200 -0.425 0.000 1.067 212 S HN 0.608 8.875 8.310 -0.073 0.000 0.479 213 I N 2.660 122.975 120.570 -0.425 0.000 2.418 213 I HA 0.309 nan 4.170 nan 0.000 0.287 213 I C -1.168 174.701 176.117 -0.413 0.000 1.008 213 I CA -0.769 60.352 61.300 -0.300 0.000 1.104 213 I CB 2.349 40.287 38.000 -0.103 0.000 1.264 213 I HN 0.217 8.200 8.210 -0.379 0.000 0.438 214 Y N 7.791 128.119 120.300 0.047 0.000 2.367 214 Y HA 0.088 nan 4.550 nan 0.000 0.342 214 Y C -0.253 175.666 175.900 0.031 0.000 0.979 214 Y CA -0.502 57.621 58.100 0.039 0.000 1.161 214 Y CB 0.173 38.650 38.460 0.030 0.000 1.155 214 Y HN 0.238 8.414 8.280 0.022 0.117 0.503 215 T N 6.107 120.746 114.554 0.141 0.000 2.895 215 T HA 0.289 nan 4.350 nan 0.000 0.283 215 T C -0.181 174.572 174.700 0.088 0.000 1.014 215 T CA -0.747 61.407 62.100 0.089 0.000 1.037 215 T CB 1.785 70.686 68.868 0.056 0.000 1.006 215 T HN 0.413 8.733 8.240 0.134 0.000 0.468 216 G N 3.565 112.401 108.800 0.060 0.000 2.564 216 G HA2 -0.318 nan 3.960 nan 0.000 0.273 216 G HA3 -0.318 nan 3.960 nan 0.000 0.273 216 G C -1.235 173.694 174.900 0.048 0.000 1.242 216 G CA 0.586 45.713 45.100 0.045 0.000 0.951 216 G HN 0.028 8.349 8.290 0.052 0.000 0.564 217 E N 1.096 121.316 120.200 0.034 0.000 2.651 217 E HA 0.049 nan 4.350 nan 0.000 0.208 217 E C -0.815 175.798 176.600 0.020 0.000 0.997 217 E CA -0.592 55.821 56.400 0.021 0.000 1.020 217 E CB 0.384 30.089 29.700 0.008 0.000 1.052 217 E HN 0.311 8.689 8.360 0.029 0.000 0.465 218 N N 1.470 120.196 118.700 0.043 0.000 2.482 218 N HA 0.066 nan 4.740 nan 0.000 0.279 218 N C -1.350 174.209 175.510 0.082 0.000 1.182 218 N CA 0.054 53.131 53.050 0.045 0.000 0.969 218 N CB 0.989 39.503 38.487 0.045 0.000 1.201 218 N HN -0.632 7.709 8.380 0.058 0.074 0.523 219 M N 0.663 120.303 119.600 0.066 0.000 2.149 219 M HA 0.034 nan 4.480 nan 0.000 0.273 219 M C -1.560 174.792 176.300 0.086 0.000 0.972 219 M CA -0.049 55.313 55.300 0.103 0.000 0.984 219 M CB 1.892 34.502 32.600 0.017 0.000 1.699 219 M HN -0.017 8.295 8.290 0.036 0.000 0.462 220 R N 7.313 127.890 120.500 0.129 0.000 2.346 220 R HA 0.325 nan 4.340 nan 0.000 0.311 220 R C -1.766 174.607 176.300 0.121 0.000 0.983 220 R CA -0.660 55.490 56.100 0.083 0.000 0.880 220 R CB 1.157 31.479 30.300 0.038 0.000 1.100 220 R HN 0.233 8.621 8.270 0.196 0.000 0.453 221 L N 2.606 123.887 121.223 0.096 0.000 2.286 221 L HA 0.755 nan 4.340 nan 0.000 0.265 221 L C -0.695 176.304 176.870 0.216 0.000 1.012 221 L CA -1.357 53.574 54.840 0.152 0.000 0.818 221 L CB 3.308 45.452 42.059 0.141 0.000 1.337 221 L HN 0.266 8.530 8.230 0.058 0.000 0.438 222 T N -2.096 112.588 114.554 0.218 0.000 2.971 222 T HA 0.344 nan 4.350 nan 0.000 0.304 222 T C -1.299 173.306 174.700 -0.158 0.000 1.038 222 T CA -1.260 60.903 62.100 0.104 0.000 1.007 222 T CB 2.692 71.586 68.868 0.042 0.000 1.055 222 T HN 0.639 8.979 8.240 0.166 0.000 0.451 223 R N 4.291 124.520 120.500 -0.451 0.000 2.543 223 R HA 0.511 nan 4.340 nan 0.000 0.277 223 R C -1.067 174.929 176.300 -0.507 0.000 1.074 223 R CA 0.616 56.141 56.100 -0.959 0.000 1.076 223 R CB 1.003 30.750 30.300 -0.922 0.000 0.993 223 R HN 0.327 8.477 8.270 -0.201 0.000 0.459 224 V N 7.343 126.918 119.914 -0.565 0.000 2.407 224 V HA 0.482 nan 4.120 nan 0.000 0.291 224 V C -1.746 174.295 176.094 -0.089 0.000 1.018 224 V CA -2.182 59.909 62.300 -0.347 0.000 0.842 224 V CB 2.635 34.171 31.823 -0.477 0.000 0.996 224 V HN 0.816 8.477 8.190 -0.718 0.099 0.426 225 T N 4.502 119.004 114.554 -0.087 0.000 2.923 225 T HA 0.584 nan 4.350 nan 0.000 0.281 225 T C -0.016 174.231 174.700 -0.755 0.000 0.995 225 T CA -1.713 60.283 62.100 -0.174 0.000 0.985 225 T CB 2.788 71.556 68.868 -0.168 0.000 1.114 225 T HN 0.398 8.927 8.240 -0.113 -0.357 0.548 226 K N 1.102 120.742 120.400 -1.265 0.000 2.147 226 K HA -0.392 nan 4.320 nan 0.000 0.205 226 K C 1.643 177.858 176.600 -0.642 0.000 1.049 226 K CA 3.913 59.265 56.287 -1.559 0.000 0.936 226 K CB -0.067 31.647 32.500 -1.310 0.000 0.722 226 K HN 0.585 8.294 8.250 -0.902 0.000 0.446 227 S N -2.305 113.157 115.700 -0.397 0.000 2.382 227 S HA -0.288 nan 4.470 nan 0.000 0.228 227 S C 2.026 176.541 174.600 -0.142 0.000 1.027 227 S CA 3.194 61.269 58.200 -0.207 0.000 0.991 227 S CB -0.675 62.437 63.200 -0.146 0.000 0.823 227 S HN -0.332 7.735 8.310 -0.387 0.010 0.469 228 D N 2.875 123.190 120.400 -0.141 0.000 2.117 228 D HA -0.294 nan 4.640 nan 0.000 0.197 228 D C 1.876 178.242 176.300 0.111 0.000 0.987 228 D CA 2.981 56.963 54.000 -0.030 0.000 0.829 228 D CB -0.506 40.317 40.800 0.039 0.000 0.961 228 D HN -0.728 7.431 8.370 -0.204 0.089 0.460 229 A N -0.782 122.056 122.820 0.030 0.000 1.978 229 A HA -0.230 nan 4.320 nan 0.000 0.220 229 A C 2.484 180.151 177.584 0.138 0.000 1.170 229 A CA 3.045 55.169 52.037 0.146 0.000 0.636 229 A CB -0.574 18.440 19.000 0.023 0.000 0.810 229 A HN -0.092 7.850 8.150 -0.214 0.080 0.448 230 V N -0.665 119.266 119.914 0.028 0.000 2.453 230 V HA -0.455 nan 4.120 nan 0.000 0.247 230 V C 1.718 177.863 176.094 0.085 0.000 1.048 230 V CA 4.369 66.697 62.300 0.045 0.000 1.049 230 V CB -0.887 30.930 31.823 -0.011 0.000 0.672 230 V HN -0.243 7.769 8.190 -0.060 0.142 0.457 231 N N 0.362 119.098 118.700 0.060 0.000 2.080 231 N HA -0.357 nan 4.740 nan 0.000 0.189 231 N C 1.687 177.311 175.510 0.190 0.000 1.036 231 N CA 3.883 56.975 53.050 0.069 0.000 0.846 231 N CB 0.436 38.917 38.487 -0.010 0.000 1.015 231 N HN -0.444 7.867 8.380 0.022 0.083 0.423 232 Y N -0.522 119.888 120.300 0.182 0.000 2.151 232 Y HA -0.452 nan 4.550 nan 0.000 0.284 232 Y C 2.410 178.419 175.900 0.182 0.000 1.166 232 Y CA 4.146 62.309 58.100 0.106 0.000 1.163 232 Y CB -0.333 38.046 38.460 -0.135 0.000 0.974 232 Y HN 0.439 8.786 8.280 0.112 0.000 0.511 233 Q N -1.667 118.323 119.800 0.315 0.000 2.079 233 Q HA -0.355 nan 4.340 nan 0.000 0.200 233 Q C 2.542 178.712 176.000 0.283 0.000 0.974 233 Q CA 3.294 59.239 55.803 0.235 0.000 0.840 233 Q CB -0.136 28.682 28.738 0.133 0.000 0.898 233 Q HN -0.364 8.075 8.270 0.291 0.006 0.430 234 K N -0.905 119.648 120.400 0.255 0.000 2.062 234 K HA -0.266 nan 4.320 nan 0.000 0.205 234 K C 2.633 179.404 176.600 0.286 0.000 1.051 234 K CA 3.218 59.662 56.287 0.262 0.000 0.941 234 K CB 0.010 32.604 32.500 0.157 0.000 0.719 234 K HN -0.459 7.919 8.250 0.214 0.000 0.440 235 K N -0.427 120.125 120.400 0.254 0.000 2.025 235 K HA -0.214 nan 4.320 nan 0.000 0.207 235 K C 2.509 179.276 176.600 0.278 0.000 1.049 235 K CA 2.608 59.011 56.287 0.193 0.000 0.933 235 K CB -0.207 32.306 32.500 0.020 0.000 0.714 235 K HN 0.125 8.532 8.250 0.262 0.000 0.438 236 M N -2.027 117.806 119.600 0.387 0.000 2.296 236 M HA -0.217 nan 4.480 nan 0.000 0.265 236 M C 2.365 178.838 176.300 0.288 0.000 1.064 236 M CA 1.632 57.127 55.300 0.324 0.000 1.109 236 M CB -1.177 31.621 32.600 0.331 0.000 1.396 236 M HN -0.146 8.423 8.290 0.465 0.000 0.430 237 Y N 0.929 121.383 120.300 0.256 0.000 2.263 237 Y HA -0.401 nan 4.550 nan 0.000 0.292 237 Y C 1.602 177.636 175.900 0.223 0.000 1.130 237 Y CA 3.925 62.196 58.100 0.286 0.000 1.179 237 Y CB -0.203 38.454 38.460 0.330 0.000 0.998 237 Y HN -0.357 8.105 8.280 0.466 0.098 0.532 238 Y N 0.532 120.844 120.300 0.021 0.000 2.145 238 Y HA -0.453 nan 4.550 nan 0.000 0.286 238 Y C 1.400 177.233 175.900 -0.112 0.000 1.145 238 Y CA 3.142 61.199 58.100 -0.072 0.000 1.148 238 Y CB -0.141 38.307 38.460 -0.018 0.000 0.981 238 Y HN -0.235 8.265 8.280 0.367 0.000 0.507 239 L N -0.988 120.031 121.223 -0.339 0.000 2.012 239 L HA -0.516 nan 4.340 nan 0.000 0.210 239 L C 1.508 178.156 176.870 -0.369 0.000 1.073 239 L CA 3.600 58.210 54.840 -0.384 0.000 0.748 239 L CB -0.304 41.690 42.059 -0.108 0.000 0.891 239 L HN 0.123 8.340 8.230 -0.022 0.000 0.431 240 N N -1.067 117.477 118.700 -0.260 0.000 2.142 240 N HA -0.264 nan 4.740 nan 0.000 0.186 240 N C 1.780 177.077 175.510 -0.355 0.000 1.023 240 N CA 2.881 55.747 53.050 -0.307 0.000 0.852 240 N CB -0.397 37.949 38.487 -0.235 0.000 0.998 240 N HN -0.420 7.864 8.380 -0.161 0.000 0.424 241 K N -0.501 119.695 120.400 -0.339 0.000 2.062 241 K HA -0.113 nan 4.320 nan 0.000 0.205 241 K C 1.364 177.823 176.600 -0.234 0.000 1.051 241 K CA 1.902 58.043 56.287 -0.242 0.000 0.941 241 K CB 0.498 32.729 32.500 -0.448 0.000 0.719 241 K HN -0.310 7.679 8.250 -0.436 0.000 0.440 242 I N -4.001 116.360 120.570 -0.349 0.000 3.098 242 I HA 0.001 nan 4.170 nan 0.000 0.241 242 I C 2.101 177.980 176.117 -0.396 0.000 1.081 242 I CA 0.573 61.678 61.300 -0.324 0.000 1.487 242 I CB 0.425 38.228 38.000 -0.328 0.000 1.366 242 I HN -0.357 7.578 8.210 -0.459 0.000 0.463 243 V N 1.797 121.350 119.914 -0.603 0.000 2.252 243 V HA -0.453 nan 4.120 nan 0.000 0.249 243 V C 2.423 178.056 176.094 -0.768 0.000 1.056 243 V CA 4.779 66.671 62.300 -0.681 0.000 1.022 243 V CB -0.931 30.450 31.823 -0.738 0.000 0.641 243 V HN -0.647 7.066 8.190 -0.795 0.000 0.445 244 R N -3.681 116.455 120.500 -0.606 0.000 2.293 244 R HA -0.289 nan 4.340 nan 0.000 0.219 244 R C 1.508 177.709 176.300 -0.166 0.000 1.091 244 R CA 2.703 58.586 56.100 -0.361 0.000 1.004 244 R CB -0.434 29.731 30.300 -0.225 0.000 0.865 244 R HN 0.435 8.391 8.270 -0.523 0.000 0.469 245 N N -3.326 115.257 118.700 -0.195 0.000 2.268 245 N HA 0.045 nan 4.740 nan 0.000 0.204 245 N C -0.383 175.088 175.510 -0.065 0.000 1.124 245 N CA -0.147 52.846 53.050 -0.096 0.000 0.838 245 N CB 0.328 38.759 38.487 -0.094 0.000 0.994 245 N HN -0.621 7.418 8.380 -0.274 0.177 0.489 246 K N 0.168 120.519 120.400 -0.083 0.000 2.144 246 K HA 0.177 nan 4.320 nan 0.000 0.270 246 K C -1.373 175.245 176.600 0.031 0.000 1.005 246 K CA -1.421 54.841 56.287 -0.041 0.000 0.932 246 K CB 1.044 33.495 32.500 -0.081 0.000 1.021 246 K HN -0.311 7.665 8.250 -0.155 0.181 0.462 247 V N 2.366 122.284 119.914 0.007 0.000 2.313 247 V HA 0.367 nan 4.120 nan 0.000 0.278 247 V C -0.774 175.302 176.094 -0.030 0.000 1.017 247 V CA -0.901 61.409 62.300 0.017 0.000 0.823 247 V CB 0.775 32.607 31.823 0.014 0.000 1.010 247 V HN -0.050 8.132 8.190 -0.013 0.000 0.443 248 V N 8.186 128.054 119.914 -0.075 0.000 2.302 248 V HA 0.155 nan 4.120 nan 0.000 0.244 248 V C 1.548 177.583 176.094 -0.098 0.000 1.160 248 V CA 0.395 62.572 62.300 -0.205 0.000 1.127 248 V CB -2.432 29.013 31.823 -0.630 0.000 1.253 248 V HN 0.203 8.369 8.190 -0.040 0.000 0.496 249 V N 4.457 124.329 119.914 -0.070 0.000 2.594 249 V HA -0.303 nan 4.120 nan 0.000 0.253 249 V C 0.264 176.334 176.094 -0.040 0.000 1.069 249 V CA 3.141 65.416 62.300 -0.041 0.000 1.082 249 V CB -0.605 31.197 31.823 -0.035 0.000 0.680 249 V HN 0.370 8.516 8.190 -0.074 0.000 0.469 250 N N -2.059 116.606 118.700 -0.058 0.000 2.398 250 N HA -0.128 nan 4.740 nan 0.000 0.188 250 N C -0.523 174.989 175.510 0.003 0.000 1.122 250 N CA 0.518 53.547 53.050 -0.035 0.000 0.866 250 N CB 0.535 39.000 38.487 -0.036 0.000 0.970 250 N HN -0.440 7.846 8.380 -0.091 0.039 0.462 251 F N 2.633 122.449 119.950 -0.223 0.000 2.335 251 F HA 0.066 nan 4.527 nan 0.000 0.365 251 F C -1.802 173.945 175.800 -0.088 0.000 1.122 251 F CA -1.691 56.176 58.000 -0.221 0.000 1.151 251 F CB 0.792 39.548 39.000 -0.406 0.000 1.282 251 F HN -0.317 7.802 8.300 0.022 0.195 0.513 252 D N 9.739 129.968 120.400 -0.286 0.000 2.402 252 D HA -0.008 nan 4.640 nan 0.000 0.235 252 D C -1.993 174.034 176.300 -0.455 0.000 1.226 252 D CA -0.209 53.616 54.000 -0.291 0.000 0.918 252 D CB -0.090 40.624 40.800 -0.143 0.000 1.043 252 D HN 0.182 8.469 8.370 -0.139 0.000 0.506 253 Y N 4.763 124.634 120.300 -0.714 0.000 2.624 253 Y HA 0.166 nan 4.550 nan 0.000 0.334 253 Y C -1.960 173.714 175.900 -0.378 0.000 1.155 253 Y CA -1.784 55.917 58.100 -0.666 0.000 1.046 253 Y CB 1.572 39.239 38.460 -1.323 0.000 1.316 253 Y HN -0.706 7.331 8.280 -0.404 0.000 0.457 254 P HA -0.187 nan 4.420 nan 0.000 0.217 254 P C -1.909 175.239 177.300 -0.252 0.000 1.148 254 P CA 1.383 64.231 63.100 -0.421 0.000 0.828 254 P CB 0.450 31.841 31.700 -0.515 0.000 0.783 255 N N -3.352 115.273 118.700 -0.124 0.000 2.346 255 N HA 0.090 nan 4.740 nan 0.000 0.289 255 N C -0.918 174.695 175.510 0.171 0.000 1.027 255 N CA -0.640 52.321 53.050 -0.148 0.000 0.864 255 N CB 1.284 39.325 38.487 -0.745 0.000 1.370 255 N HN -0.234 8.185 8.380 0.094 0.018 0.481 256 Q N 1.810 121.694 119.800 0.139 0.000 2.319 256 Q HA -0.014 nan 4.340 nan 0.000 0.202 256 Q C -0.872 175.281 176.000 0.255 0.000 0.896 256 Q CA 0.412 56.394 55.803 0.298 0.000 0.942 256 Q CB 0.772 29.591 28.738 0.136 0.000 1.083 256 Q HN 0.436 8.727 8.270 0.035 0.000 0.510 257 E N -0.149 120.197 120.200 0.242 0.000 2.437 257 E HA -0.199 nan 4.350 nan 0.000 0.263 257 E C 0.448 177.207 176.600 0.265 0.000 1.030 257 E CA 1.244 57.798 56.400 0.257 0.000 0.934 257 E CB 0.052 29.961 29.700 0.348 0.000 0.943 257 E HN -0.351 8.117 8.360 0.181 0.000 0.444 258 Y N 5.748 126.082 120.300 0.057 0.000 2.069 258 Y HA -0.557 nan 4.550 nan 0.000 0.278 258 Y C 1.338 177.239 175.900 0.002 0.000 1.175 258 Y CA 4.670 62.775 58.100 0.008 0.000 1.134 258 Y CB 0.220 38.637 38.460 -0.072 0.000 0.965 258 Y HN 0.183 8.617 8.280 0.257 0.000 0.498 259 D N -2.031 118.344 120.400 -0.043 0.000 2.190 259 D HA -0.368 nan 4.640 nan 0.000 0.200 259 D C 2.457 178.475 176.300 -0.471 0.000 0.992 259 D CA 3.479 57.191 54.000 -0.480 0.000 0.854 259 D CB -0.708 39.455 40.800 -1.061 0.000 0.936 259 D HN 0.370 8.800 8.370 0.100 0.000 0.462 260 Y N -1.583 118.701 120.300 -0.027 0.000 2.395 260 Y HA -0.265 nan 4.550 nan 0.000 0.293 260 Y C 1.995 177.911 175.900 0.026 0.000 1.123 260 Y CA 3.224 61.444 58.100 0.201 0.000 1.227 260 Y CB -0.016 38.686 38.460 0.403 0.000 1.012 260 Y HN -0.411 8.034 8.280 0.328 0.032 0.552 261 F N 1.266 121.019 119.950 -0.328 0.000 2.128 261 F HA -0.368 nan 4.527 nan 0.000 0.295 261 F C 1.326 176.851 175.800 -0.458 0.000 1.100 261 F CA 2.014 59.466 58.000 -0.912 0.000 1.260 261 F CB -0.150 38.217 39.000 -1.055 0.000 1.009 261 F HN -0.726 7.510 8.300 0.051 0.094 0.476 262 H N 0.157 118.810 119.070 -0.696 0.000 2.321 262 H HA -0.448 nan 4.556 nan 0.000 0.300 262 H C 2.305 177.430 175.328 -0.337 0.000 1.087 262 H CA 2.879 58.517 56.048 -0.683 0.000 1.319 262 H CB 0.647 30.001 29.762 -0.679 0.000 1.379 262 H HN 0.396 8.382 8.280 -0.490 0.000 0.501 263 M N -0.725 118.788 119.600 -0.145 0.000 2.108 263 M HA -0.513 nan 4.480 nan 0.000 0.261 263 M C 1.217 177.529 176.300 0.019 0.000 1.066 263 M CA 3.703 58.973 55.300 -0.049 0.000 1.107 263 M CB -0.125 32.564 32.600 0.148 0.000 1.356 263 M HN -0.072 8.000 8.290 -0.170 0.116 0.406 264 Y N 0.409 120.663 120.300 -0.078 0.000 2.097 264 Y HA -0.551 nan 4.550 nan 0.000 0.282 264 Y C 1.557 177.393 175.900 -0.106 0.000 1.152 264 Y CA 4.472 62.516 58.100 -0.094 0.000 1.136 264 Y CB -0.049 38.363 38.460 -0.079 0.000 0.975 264 Y HN -0.142 8.023 8.280 0.137 0.197 0.498 265 F N -3.592 116.297 119.950 -0.102 0.000 2.216 265 F HA -0.393 nan 4.527 nan 0.000 0.300 265 F C 1.664 177.379 175.800 -0.143 0.000 1.085 265 F CA 3.871 61.783 58.000 -0.148 0.000 1.326 265 F CB -0.242 38.612 39.000 -0.242 0.000 1.027 265 F HN -0.716 7.824 8.300 0.400 0.000 0.497 266 M N -2.405 117.175 119.600 -0.033 0.000 2.123 266 M HA -0.310 nan 4.480 nan 0.000 0.263 266 M C 2.421 178.757 176.300 0.061 0.000 1.069 266 M CA 3.750 59.001 55.300 -0.082 0.000 1.133 266 M CB 0.251 32.695 32.600 -0.260 0.000 1.356 266 M HN -0.747 7.411 8.290 -0.036 0.111 0.415 267 L N -1.948 119.243 121.223 -0.053 0.000 2.201 267 L HA -0.299 nan 4.340 nan 0.000 0.212 267 L C 2.243 179.007 176.870 -0.176 0.000 1.105 267 L CA 2.496 57.285 54.840 -0.084 0.000 0.775 267 L CB -0.761 41.241 42.059 -0.096 0.000 0.913 267 L HN 0.344 8.526 8.230 -0.081 0.000 0.440 268 R N -2.186 118.135 120.500 -0.299 0.000 2.328 268 R HA -0.189 nan 4.340 nan 0.000 0.207 268 R C 1.499 177.675 176.300 -0.207 0.000 1.056 268 R CA 2.520 58.414 56.100 -0.343 0.000 1.016 268 R CB -0.795 29.199 30.300 -0.510 0.000 0.872 268 R HN 0.068 8.115 8.270 -0.341 0.018 0.471 269 T N -4.800 109.693 114.554 -0.103 0.000 3.060 269 T HA 0.166 nan 4.350 nan 0.000 0.249 269 T C -0.227 174.303 174.700 -0.283 0.000 1.079 269 T CA -0.253 61.781 62.100 -0.111 0.000 1.013 269 T CB 0.279 69.204 68.868 0.096 0.000 0.975 269 T HN -0.459 7.601 8.240 -0.028 0.163 0.518 270 V N 3.544 123.340 119.914 -0.197 0.000 2.732 270 V HA 0.124 nan 4.120 nan 0.000 0.297 270 V C -0.994 174.915 176.094 -0.308 0.000 1.060 270 V CA 0.018 62.229 62.300 -0.149 0.000 1.038 270 V CB 0.223 32.023 31.823 -0.037 0.000 1.003 270 V HN -0.569 7.367 8.190 -0.138 0.171 0.481 271 Y N 2.665 123.059 120.300 0.156 0.000 2.308 271 Y HA 0.232 nan 4.550 nan 0.000 0.329 271 Y C -0.924 175.068 175.900 0.154 0.000 1.111 271 Y CA -0.194 57.987 58.100 0.136 0.000 1.179 271 Y CB 0.813 39.348 38.460 0.125 0.000 1.201 271 Y HN 0.187 8.703 8.280 0.394 0.000 0.483 272 C N 2.320 121.748 119.300 0.212 0.000 2.913 272 C HA 0.218 nan 4.460 nan 0.000 0.322 272 C C -0.075 174.971 174.990 0.094 0.000 1.292 272 C CA -2.144 56.978 59.018 0.173 0.000 1.649 272 C CB 1.973 29.846 27.740 0.221 0.000 2.139 272 C HN 0.321 8.659 8.230 0.180 0.000 0.475 273 N N 0.678 119.395 118.700 0.028 0.000 2.278 273 N HA 0.022 nan 4.740 nan 0.000 0.181 273 N C -0.196 175.258 175.510 -0.094 0.000 1.023 273 N CA 1.050 54.084 53.050 -0.027 0.000 0.862 273 N CB 0.381 38.846 38.487 -0.038 0.000 1.003 273 N HN 0.149 8.553 8.380 0.040 0.000 0.431 274 K N 1.146 121.435 120.400 -0.185 0.000 2.355 274 K HA 0.013 nan 4.320 nan 0.000 0.270 274 K C -0.579 175.669 176.600 -0.588 0.000 1.003 274 K CA 0.165 56.171 56.287 -0.470 0.000 0.957 274 K CB 0.890 32.931 32.500 -0.765 0.000 0.939 274 K HN -0.054 8.117 8.250 -0.131 0.000 0.482 275 T N 5.460 119.645 114.554 -0.615 0.000 2.795 275 T HA 0.261 nan 4.350 nan 0.000 0.282 275 T C -0.933 173.374 174.700 -0.655 0.000 0.980 275 T CA -0.170 61.680 62.100 -0.416 0.000 1.012 275 T CB 0.401 69.146 68.868 -0.205 0.000 0.936 275 T HN -0.014 7.895 8.240 -0.552 0.000 0.457 276 F N 5.179 125.083 119.950 -0.077 0.000 2.522 276 F HA 0.493 nan 4.527 nan 0.000 0.324 276 F C -0.566 175.219 175.800 -0.024 0.000 1.077 276 F CA -3.261 54.706 58.000 -0.055 0.000 0.944 276 F CB 0.462 39.425 39.000 -0.060 0.000 1.175 276 F HN 0.023 8.387 8.300 0.107 0.000 0.468 277 P HA -0.006 nan 4.420 nan 0.000 0.221 277 P C -0.982 176.381 177.300 0.104 0.000 1.150 277 P CA 1.234 64.390 63.100 0.093 0.000 0.800 277 P CB 0.398 32.143 31.700 0.075 0.000 0.787 278 T N -6.000 108.637 114.554 0.139 0.000 2.864 278 T HA 0.112 nan 4.350 nan 0.000 0.299 278 T C 1.015 175.767 174.700 0.087 0.000 1.166 278 T CA -1.869 60.294 62.100 0.106 0.000 1.007 278 T CB 3.408 72.337 68.868 0.102 0.000 1.219 278 T HN -0.687 7.645 8.240 0.194 0.024 0.506 279 T N 2.528 117.116 114.554 0.058 0.000 2.821 279 T HA -0.270 nan 4.350 nan 0.000 0.267 279 T C 1.632 176.332 174.700 0.001 0.000 1.046 279 T CA 4.221 66.309 62.100 -0.019 0.000 1.139 279 T CB -0.281 68.570 68.868 -0.028 0.000 0.871 279 T HN 0.382 8.666 8.240 0.073 0.000 0.454 280 K N 1.348 121.852 120.400 0.175 0.000 2.103 280 K HA -0.325 nan 4.320 nan 0.000 0.207 280 K C 1.624 178.325 176.600 0.169 0.000 1.048 280 K CA 3.006 59.477 56.287 0.306 0.000 0.930 280 K CB -0.365 32.296 32.500 0.269 0.000 0.716 280 K HN 0.075 8.417 8.250 0.174 0.012 0.444 281 A N -2.126 120.742 122.820 0.080 0.000 1.929 281 A HA -0.177 nan 4.320 nan 0.000 0.216 281 A C 1.876 179.277 177.584 -0.304 0.000 1.176 281 A CA 2.962 55.026 52.037 0.044 0.000 0.628 281 A CB -0.727 18.391 19.000 0.196 0.000 0.816 281 A HN -0.230 7.872 8.150 0.096 0.106 0.444 282 K N -0.651 119.415 120.400 -0.557 0.000 2.031 282 K HA -0.233 nan 4.320 nan 0.000 0.205 282 K C 2.085 178.414 176.600 -0.452 0.000 1.049 282 K CA 3.141 58.753 56.287 -1.125 0.000 0.939 282 K CB 0.221 32.288 32.500 -0.720 0.000 0.717 282 K HN -0.620 7.375 8.250 -0.265 0.096 0.438 283 V N 0.441 120.211 119.914 -0.241 0.000 2.255 283 V HA -0.422 nan 4.120 nan 0.000 0.247 283 V C 2.047 178.202 176.094 0.101 0.000 1.051 283 V CA 4.609 66.843 62.300 -0.110 0.000 1.018 283 V CB -0.754 30.904 31.823 -0.275 0.000 0.641 283 V HN 0.185 8.228 8.190 -0.245 0.000 0.445 284 L N -1.715 119.627 121.223 0.198 0.000 2.043 284 L HA -0.480 nan 4.340 nan 0.000 0.212 284 L C 1.933 178.865 176.870 0.104 0.000 1.075 284 L CA 3.363 58.311 54.840 0.180 0.000 0.752 284 L CB -0.348 41.767 42.059 0.093 0.000 0.891 284 L HN -0.105 8.249 8.230 0.206 0.000 0.432 285 F N -0.333 119.571 119.950 -0.078 0.000 2.102 285 F HA -0.390 nan 4.527 nan 0.000 0.298 285 F C 1.568 177.378 175.800 0.016 0.000 1.105 285 F CA 3.864 61.840 58.000 -0.039 0.000 1.239 285 F CB 0.114 39.020 39.000 -0.157 0.000 0.991 285 F HN -0.686 7.582 8.300 0.106 0.096 0.474 286 L N -1.681 119.689 121.223 0.245 0.000 2.046 286 L HA -0.501 nan 4.340 nan 0.000 0.208 286 L C 2.099 179.023 176.870 0.091 0.000 1.077 286 L CA 3.229 58.187 54.840 0.197 0.000 0.747 286 L CB -0.377 41.767 42.059 0.143 0.000 0.896 286 L HN 0.296 8.569 8.230 0.196 0.075 0.432 287 Q N -1.076 118.771 119.800 0.078 0.000 2.046 287 Q HA -0.426 nan 4.340 nan 0.000 0.200 287 Q C 2.121 178.136 176.000 0.024 0.000 0.975 287 Q CA 3.729 59.575 55.803 0.072 0.000 0.836 287 Q CB -0.122 28.661 28.738 0.076 0.000 0.896 287 Q HN 0.314 8.640 8.270 0.093 0.000 0.428 288 Q N -0.036 119.739 119.800 -0.043 0.000 2.045 288 Q HA -0.341 nan 4.340 nan 0.000 0.206 288 Q C 2.236 178.244 176.000 0.014 0.000 0.991 288 Q CA 3.219 58.991 55.803 -0.053 0.000 0.851 288 Q CB -0.640 28.034 28.738 -0.107 0.000 0.911 288 Q HN 0.084 8.333 8.270 -0.034 0.000 0.418 289 S N 0.177 115.843 115.700 -0.058 0.000 2.374 289 S HA -0.279 nan 4.470 nan 0.000 0.227 289 S C 2.564 177.271 174.600 0.177 0.000 1.037 289 S CA 3.683 61.906 58.200 0.038 0.000 1.024 289 S CB -0.336 62.867 63.200 0.007 0.000 0.861 289 S HN -0.467 7.748 8.310 -0.158 0.000 0.456 290 I N 1.701 122.315 120.570 0.072 0.000 2.202 290 I HA -0.460 nan 4.170 nan 0.000 0.242 290 I C 1.830 177.999 176.117 0.088 0.000 1.091 290 I CA 3.930 65.154 61.300 -0.126 0.000 1.368 290 I CB -0.034 37.869 38.000 -0.161 0.000 1.058 290 I HN -0.270 7.884 8.210 0.082 0.105 0.410 291 F N -0.933 118.984 119.950 -0.055 0.000 2.134 291 F HA -0.368 nan 4.527 nan 0.000 0.299 291 F C 2.157 177.956 175.800 -0.002 0.000 1.097 291 F CA 3.700 61.685 58.000 -0.025 0.000 1.264 291 F CB -0.747 38.254 39.000 0.002 0.000 1.001 291 F HN 0.184 8.813 8.300 0.548 0.000 0.479 292 R N -0.114 120.504 120.500 0.198 0.000 2.081 292 R HA -0.341 nan 4.340 nan 0.000 0.235 292 R C 2.674 179.013 176.300 0.066 0.000 1.131 292 R CA 3.366 59.532 56.100 0.109 0.000 0.960 292 R CB -0.391 29.965 30.300 0.094 0.000 0.856 292 R HN 0.175 8.578 8.270 0.222 0.000 0.436 293 F N 0.531 120.486 119.950 0.008 0.000 2.134 293 F HA -0.233 nan 4.527 nan 0.000 0.299 293 F C 0.663 176.397 175.800 -0.111 0.000 1.097 293 F CA 2.892 60.895 58.000 0.003 0.000 1.264 293 F CB 0.503 39.587 39.000 0.140 0.000 1.001 293 F HN -0.483 7.987 8.300 0.285 0.000 0.479 294 L N -3.338 117.851 121.223 -0.057 0.000 2.554 294 L HA -0.142 nan 4.340 nan 0.000 0.226 294 L C 0.386 176.946 176.870 -0.517 0.000 1.137 294 L CA 0.276 54.938 54.840 -0.296 0.000 0.863 294 L CB 0.412 42.347 42.059 -0.207 0.000 0.985 294 L HN -0.336 7.930 8.230 0.060 0.000 0.451 295 N N -2.231 116.296 118.700 -0.289 0.000 2.815 295 N HA -0.381 nan 4.740 nan 0.000 0.248 295 N C -0.833 174.696 175.510 0.032 0.000 1.110 295 N CA 0.703 53.649 53.050 -0.174 0.000 0.699 295 N CB -0.580 37.726 38.487 -0.303 0.000 1.040 295 N HN -0.504 7.589 8.380 -0.178 0.180 0.555 296 I N 0.741 121.323 120.570 0.020 0.000 2.321 296 I HA 0.157 nan 4.170 nan 0.000 0.291 296 I C -2.148 174.083 176.117 0.190 0.000 0.998 296 I CA -2.358 58.986 61.300 0.072 0.000 1.227 296 I CB 0.413 38.239 38.000 -0.290 0.000 1.368 296 I HN 0.049 8.132 8.210 -0.036 0.104 0.466 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.199 63.100 0.166 0.000 0.800 297 P CB 0.000 31.778 31.700 0.130 0.000 0.726