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 1bky_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 NYEKKMYYLN 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 D N 6.042 126.438 120.400 -0.008 0.000 2.563 2 D HA 0.236 nan 4.640 nan 0.000 0.222 2 D C -1.300 174.988 176.300 -0.022 0.000 1.145 2 D CA -0.771 53.219 54.000 -0.016 0.000 1.001 2 D CB -0.340 40.447 40.800 -0.021 0.000 1.049 2 D HN 0.230 8.598 8.370 -0.004 0.000 0.515 3 V N -1.079 118.821 119.914 -0.022 0.000 2.743 3 V HA 0.812 nan 4.120 nan 0.000 0.301 3 V C -1.690 174.379 176.094 -0.042 0.000 1.057 3 V CA -1.728 60.555 62.300 -0.030 0.000 1.006 3 V CB 1.370 33.178 31.823 -0.024 0.000 1.024 3 V HN -0.553 7.625 8.190 -0.019 0.000 0.473 4 V N 3.354 123.232 119.914 -0.060 0.000 3.264 4 V HA 0.377 nan 4.120 nan 0.000 0.294 4 V C -2.560 173.468 176.094 -0.110 0.000 1.429 4 V CA -0.473 61.781 62.300 -0.077 0.000 1.053 4 V CB 4.457 36.229 31.823 -0.085 0.000 1.128 4 V HN 0.714 8.866 8.190 -0.063 0.000 0.452 5 S N 1.772 117.407 115.700 -0.108 0.000 2.478 5 S HA 0.486 nan 4.470 nan 0.000 0.312 5 S C -1.759 172.751 174.600 -0.150 0.000 1.094 5 S CA -0.964 57.158 58.200 -0.129 0.000 1.081 5 S CB 1.247 64.403 63.200 -0.074 0.000 1.007 5 S HN 0.109 8.368 8.310 -0.085 0.000 0.475 6 L N 4.113 125.196 121.223 -0.234 0.000 2.388 6 L HA 0.193 nan 4.340 nan 0.000 0.264 6 L C -0.558 176.277 176.870 -0.059 0.000 0.998 6 L CA -0.160 54.570 54.840 -0.184 0.000 0.817 6 L CB 3.762 45.661 42.059 -0.266 0.000 1.338 6 L HN 0.172 8.210 8.230 -0.320 0.000 0.414 7 D N 1.179 121.592 120.400 0.022 0.000 2.107 7 D HA -0.060 nan 4.640 nan 0.000 0.204 7 D C -1.004 175.400 176.300 0.173 0.000 0.978 7 D CA 1.875 55.933 54.000 0.096 0.000 0.852 7 D CB 0.674 41.503 40.800 0.048 0.000 1.008 7 D HN 0.202 8.559 8.370 -0.021 0.000 0.458 8 K N -3.825 116.557 120.400 -0.031 0.000 2.480 8 K HA 0.318 nan 4.320 nan 0.000 0.258 8 K C -2.409 173.871 176.600 -0.533 0.000 0.990 8 K CA -3.122 52.856 56.287 -0.514 0.000 0.857 8 K CB 0.393 32.670 32.500 -0.373 0.000 1.384 8 K HN -0.688 7.530 8.250 -0.053 0.000 0.446 9 P HA 0.319 nan 4.420 nan 0.000 0.283 9 P C -0.966 176.016 177.300 -0.529 0.000 1.278 9 P CA -1.097 61.558 63.100 -0.742 0.000 0.834 9 P CB 0.904 31.893 31.700 -1.186 0.000 1.150 10 F N -0.059 119.738 119.950 -0.256 0.000 2.494 10 F HA -0.074 nan 4.527 nan 0.000 0.369 10 F C 0.444 176.004 175.800 -0.401 0.000 1.098 10 F CA 0.147 58.019 58.000 -0.214 0.000 1.154 10 F CB -0.392 38.541 39.000 -0.112 0.000 1.103 10 F HN 0.192 8.327 8.300 -0.276 0.000 0.549 11 M N 2.167 121.705 119.600 -0.103 0.000 2.394 11 M HA 0.012 nan 4.480 nan 0.000 0.266 11 M C -1.125 174.876 176.300 -0.497 0.000 1.098 11 M CA 0.906 56.025 55.300 -0.301 0.000 1.149 11 M CB 1.031 33.480 32.600 -0.251 0.000 1.369 11 M HN 0.585 9.243 8.290 0.030 -0.350 0.450 12 Y N -4.139 116.244 120.300 0.138 0.000 2.570 12 Y HA 0.198 nan 4.550 nan 0.000 0.345 12 Y C 0.893 176.885 175.900 0.153 0.000 1.014 12 Y CA -1.213 56.991 58.100 0.173 0.000 1.063 12 Y CB 2.329 40.888 38.460 0.164 0.000 1.272 12 Y HN -0.836 7.754 8.280 0.194 -0.194 0.477 13 F N 3.572 123.655 119.950 0.221 0.000 2.120 13 F HA -0.426 nan 4.527 nan 0.000 0.300 13 F C 1.210 177.024 175.800 0.024 0.000 1.095 13 F CA 4.296 62.363 58.000 0.111 0.000 1.249 13 F CB 0.516 39.630 39.000 0.190 0.000 0.995 13 F HN 0.147 8.788 8.300 0.568 0.000 0.480 14 E N -3.455 116.765 120.200 0.033 0.000 2.401 14 E HA -0.282 nan 4.350 nan 0.000 0.199 14 E C 1.049 177.554 176.600 -0.158 0.000 1.023 14 E CA 2.235 58.567 56.400 -0.113 0.000 0.859 14 E CB -1.125 28.596 29.700 0.034 0.000 0.780 14 E HN 0.510 9.013 8.360 0.286 0.029 0.523 15 E N -3.443 116.697 120.200 -0.100 0.000 2.299 15 E HA -0.115 nan 4.350 nan 0.000 0.193 15 E C 0.428 176.807 176.600 -0.370 0.000 0.998 15 E CA 0.356 56.721 56.400 -0.058 0.000 0.851 15 E CB 0.634 30.442 29.700 0.180 0.000 0.795 15 E HN -0.610 7.566 8.360 -0.022 0.172 0.492 16 I N 1.611 121.722 120.570 -0.765 0.000 2.664 16 I HA -0.295 nan 4.170 nan 0.000 0.284 16 I C -0.435 175.315 176.117 -0.611 0.000 1.154 16 I CA 1.105 61.700 61.300 -1.175 0.000 1.402 16 I CB -0.307 37.167 38.000 -0.877 0.000 1.395 16 I HN -0.682 7.007 8.210 -0.628 0.144 0.545 17 D N 5.629 125.789 120.400 -0.400 0.000 2.587 17 D HA -0.019 nan 4.640 nan 0.000 0.233 17 D C -1.658 174.474 176.300 -0.281 0.000 1.213 17 D CA -0.502 53.380 54.000 -0.197 0.000 0.827 17 D CB -0.322 40.473 40.800 -0.008 0.000 1.006 17 D HN 0.242 8.350 8.370 -0.436 0.000 0.490 18 N N -2.077 116.341 118.700 -0.469 0.000 3.348 18 N HA 0.004 nan 4.740 nan 0.000 0.233 18 N C -2.732 172.381 175.510 -0.660 0.000 1.440 18 N CA -0.394 52.211 53.050 -0.741 0.000 0.887 18 N CB 2.834 40.520 38.487 -1.335 0.000 1.410 18 N HN -0.700 7.377 8.380 -0.403 0.061 0.502 19 E N -3.406 116.531 120.200 -0.438 0.000 2.429 19 E HA 0.506 nan 4.350 nan 0.000 0.276 19 E C -2.251 174.375 176.600 0.043 0.000 0.953 19 E CA -1.311 55.040 56.400 -0.083 0.000 0.787 19 E CB 3.568 33.251 29.700 -0.027 0.000 1.307 19 E HN 0.026 8.133 8.360 -0.422 0.000 0.458 20 L N -0.087 121.271 121.223 0.224 0.000 2.445 20 L HA 0.298 nan 4.340 nan 0.000 0.262 20 L C -1.858 175.177 176.870 0.276 0.000 0.974 20 L CA -1.332 53.679 54.840 0.286 0.000 0.822 20 L CB 3.998 46.336 42.059 0.466 0.000 1.339 20 L HN 0.015 8.299 8.230 0.277 0.111 0.409 21 D N 1.350 121.837 120.400 0.145 0.000 2.425 21 D HA -0.071 nan 4.640 nan 0.000 0.247 21 D C -1.533 174.678 176.300 -0.148 0.000 1.147 21 D CA 0.494 54.514 54.000 0.032 0.000 0.879 21 D CB 0.274 41.069 40.800 -0.009 0.000 1.179 21 D HN -0.179 8.269 8.370 0.130 0.000 0.456 22 Y N 2.334 122.395 120.300 -0.397 0.000 2.620 22 Y HA -0.180 nan 4.550 nan 0.000 0.330 22 Y C -0.767 174.691 175.900 -0.737 0.000 1.186 22 Y CA 0.915 58.460 58.100 -0.925 0.000 1.467 22 Y CB 0.742 38.887 38.460 -0.526 0.000 1.262 22 Y HN 0.119 8.402 8.280 0.005 0.000 0.550 23 E N 8.341 127.479 120.200 -1.769 0.000 2.102 23 E HA 0.362 nan 4.350 nan 0.000 0.263 23 E C -1.225 174.589 176.600 -1.309 0.000 0.894 23 E CA -4.060 51.713 56.400 -1.045 0.000 0.746 23 E CB 0.508 29.904 29.700 -0.507 0.000 1.129 23 E HN 0.059 6.878 8.360 -2.569 0.000 0.416 24 P HA -0.193 nan 4.420 nan 0.000 0.222 24 P C 0.850 177.954 177.300 -0.327 0.000 1.142 24 P CA 2.134 64.918 63.100 -0.527 0.000 0.788 24 P CB 0.133 31.717 31.700 -0.193 0.000 0.767 25 E N -1.299 118.699 120.200 -0.336 0.000 2.347 25 E HA -0.134 nan 4.350 nan 0.000 0.196 25 E C 2.165 178.629 176.600 -0.227 0.000 1.008 25 E CA 2.336 58.609 56.400 -0.212 0.000 0.852 25 E CB -1.113 28.486 29.700 -0.169 0.000 0.783 25 E HN 0.599 8.624 8.360 -0.412 0.088 0.505 26 S N 0.588 116.064 115.700 -0.374 0.000 2.423 26 S HA -0.201 nan 4.470 nan 0.000 0.231 26 S C 1.827 176.238 174.600 -0.315 0.000 1.014 26 S CA 2.622 60.489 58.200 -0.555 0.000 0.965 26 S CB -0.081 62.527 63.200 -0.986 0.000 0.785 26 S HN 0.380 8.230 8.310 -0.492 0.164 0.495 27 A N 1.426 124.171 122.820 -0.125 0.000 2.070 27 A HA -0.118 nan 4.320 nan 0.000 0.220 27 A C 1.170 178.774 177.584 0.034 0.000 1.159 27 A CA 2.324 54.377 52.037 0.025 0.000 0.656 27 A CB -0.624 18.405 19.000 0.048 0.000 0.800 27 A HN -0.289 7.742 8.150 -0.154 0.027 0.453 28 N N -4.045 114.652 118.700 -0.005 0.000 2.353 28 N HA 0.032 nan 4.740 nan 0.000 0.185 28 N C -0.464 175.070 175.510 0.040 0.000 1.098 28 N CA 0.175 53.233 53.050 0.013 0.000 0.872 28 N CB 0.768 39.249 38.487 -0.009 0.000 0.970 28 N HN -0.457 7.846 8.380 -0.052 0.046 0.467 29 E N 0.131 120.371 120.200 0.067 0.000 2.349 29 E HA 0.007 nan 4.350 nan 0.000 0.265 29 E C -0.214 176.479 176.600 0.154 0.000 1.064 29 E CA -0.238 56.238 56.400 0.127 0.000 0.886 29 E CB 1.138 30.965 29.700 0.211 0.000 1.036 29 E HN -0.639 7.556 8.360 0.046 0.192 0.413 30 V N 3.254 123.240 119.914 0.120 0.000 2.506 30 V HA -0.136 nan 4.120 nan 0.000 0.296 30 V C 1.246 177.404 176.094 0.106 0.000 1.004 30 V CA 0.619 62.975 62.300 0.094 0.000 1.150 30 V CB -0.608 31.258 31.823 0.071 0.000 0.911 30 V HN 0.381 8.635 8.190 0.107 0.000 0.476 31 A N 6.865 129.742 122.820 0.096 0.000 2.016 31 A HA 0.019 nan 4.320 nan 0.000 0.217 31 A C -0.533 177.082 177.584 0.053 0.000 1.162 31 A CA 2.441 54.530 52.037 0.087 0.000 0.662 31 A CB 0.305 19.361 19.000 0.093 0.000 0.812 31 A HN 0.440 8.641 8.150 0.086 0.000 0.450 32 K N -3.367 117.063 120.400 0.049 0.000 2.464 32 K HA 0.215 nan 4.320 nan 0.000 0.253 32 K C -1.615 175.015 176.600 0.049 0.000 0.933 32 K CA -0.700 55.615 56.287 0.047 0.000 0.801 32 K CB 1.657 34.178 32.500 0.034 0.000 1.271 32 K HN -0.339 7.941 8.250 0.050 0.000 0.430 33 K N -0.286 120.157 120.400 0.073 0.000 2.391 33 K HA 0.127 nan 4.320 nan 0.000 0.197 33 K C -0.272 176.376 176.600 0.080 0.000 1.087 33 K CA 0.571 56.908 56.287 0.084 0.000 1.012 33 K CB 0.331 32.903 32.500 0.120 0.000 0.925 33 K HN 0.415 8.720 8.250 0.092 0.000 0.547 34 L N 1.275 122.535 121.223 0.062 0.000 2.342 34 L HA 0.466 nan 4.340 nan 0.000 0.271 34 L C -2.391 174.433 176.870 -0.077 0.000 1.008 34 L CA -3.463 51.386 54.840 0.015 0.000 0.818 34 L CB 2.160 44.221 42.059 0.003 0.000 1.296 34 L HN -0.644 7.626 8.230 0.066 0.000 0.427 35 P HA 0.053 nan 4.420 nan 0.000 0.276 35 P C -1.444 175.669 177.300 -0.312 0.000 1.230 35 P CA 0.124 63.008 63.100 -0.359 0.000 0.776 35 P CB 0.274 31.729 31.700 -0.409 0.000 0.888 36 Y N -3.884 116.365 120.300 -0.086 0.000 4.177 36 Y HA -0.447 nan 4.550 nan 0.000 0.227 36 Y C 1.051 176.870 175.900 -0.135 0.000 1.154 36 Y CA 0.636 58.678 58.100 -0.098 0.000 1.887 36 Y CB -3.285 35.103 38.460 -0.119 0.000 1.594 36 Y HN 0.382 8.347 8.280 -0.526 0.000 0.668 37 Q N 0.325 120.100 119.800 -0.041 0.000 2.181 37 Q HA -0.401 nan 4.340 nan 0.000 0.205 37 Q C 1.654 177.637 176.000 -0.028 0.000 0.980 37 Q CA 3.768 59.533 55.803 -0.064 0.000 0.862 37 Q CB -0.279 28.456 28.738 -0.006 0.000 0.905 37 Q HN -0.583 7.618 8.270 -0.073 0.026 0.429 38 G N -3.016 105.787 108.800 0.006 0.000 2.422 38 G HA2 -0.297 nan 3.960 nan 0.000 0.218 38 G HA3 -0.297 nan 3.960 nan 0.000 0.218 38 G C 1.483 176.374 174.900 -0.014 0.000 1.140 38 G CA 1.554 46.663 45.100 0.015 0.000 0.775 38 G HN 0.517 8.796 8.290 0.011 0.017 0.545 39 Q N 1.415 121.219 119.800 0.007 0.000 2.123 39 Q HA -0.107 nan 4.340 nan 0.000 0.199 39 Q C 2.446 178.373 176.000 -0.122 0.000 0.966 39 Q CA 2.115 57.912 55.803 -0.011 0.000 0.845 39 Q CB -0.428 28.376 28.738 0.110 0.000 0.907 39 Q HN -0.594 7.584 8.270 0.045 0.119 0.439 40 L N 1.192 122.333 121.223 -0.138 0.000 1.989 40 L HA -0.360 nan 4.340 nan 0.000 0.211 40 L C 1.268 178.045 176.870 -0.155 0.000 1.071 40 L CA 3.193 57.894 54.840 -0.232 0.000 0.749 40 L CB -0.403 41.396 42.059 -0.435 0.000 0.890 40 L HN -0.190 7.975 8.230 -0.109 0.000 0.431 41 K N -1.062 119.288 120.400 -0.084 0.000 2.034 41 K HA -0.400 nan 4.320 nan 0.000 0.214 41 K C 2.472 179.039 176.600 -0.055 0.000 1.051 41 K CA 3.589 59.870 56.287 -0.010 0.000 0.931 41 K CB -0.205 32.307 32.500 0.020 0.000 0.715 41 K HN -0.166 8.036 8.250 -0.081 0.000 0.446 42 L N -2.077 119.059 121.223 -0.146 0.000 2.056 42 L HA -0.319 nan 4.340 nan 0.000 0.207 42 L C 2.277 179.026 176.870 -0.202 0.000 1.078 42 L CA 2.630 57.338 54.840 -0.219 0.000 0.749 42 L CB -0.171 41.597 42.059 -0.485 0.000 0.901 42 L HN -0.573 7.562 8.230 -0.160 0.000 0.433 43 L N -0.530 120.532 121.223 -0.268 0.000 2.012 43 L HA -0.364 nan 4.340 nan 0.000 0.210 43 L C 1.832 178.755 176.870 0.088 0.000 1.073 43 L CA 3.255 58.113 54.840 0.029 0.000 0.748 43 L CB -0.562 41.502 42.059 0.009 0.000 0.891 43 L HN -0.017 8.002 8.230 -0.352 0.000 0.431 44 L N -3.118 118.118 121.223 0.022 0.000 2.046 44 L HA -0.440 nan 4.340 nan 0.000 0.208 44 L C 2.290 179.235 176.870 0.125 0.000 1.077 44 L CA 3.273 58.143 54.840 0.051 0.000 0.747 44 L CB -0.845 41.215 42.059 0.002 0.000 0.896 44 L HN 0.161 8.370 8.230 -0.034 0.000 0.432 45 G N -2.247 106.618 108.800 0.109 0.000 2.402 45 G HA2 -0.355 nan 3.960 nan 0.000 0.216 45 G HA3 -0.355 nan 3.960 nan 0.000 0.216 45 G C 1.079 176.175 174.900 0.327 0.000 1.162 45 G CA 1.935 47.145 45.100 0.183 0.000 0.777 45 G HN -0.443 7.879 8.290 0.053 0.000 0.539 46 E N 2.372 122.760 120.200 0.313 0.000 2.208 46 E HA -0.246 nan 4.350 nan 0.000 0.193 46 E C 2.532 179.419 176.600 0.478 0.000 0.988 46 E CA 2.515 59.175 56.400 0.433 0.000 0.828 46 E CB -0.210 29.774 29.700 0.473 0.000 0.763 46 E HN -0.234 8.269 8.360 0.239 0.000 0.478 47 L N -0.156 121.311 121.223 0.407 0.000 2.056 47 L HA -0.325 nan 4.340 nan 0.000 0.207 47 L C 1.626 178.730 176.870 0.390 0.000 1.078 47 L CA 2.938 58.008 54.840 0.382 0.000 0.749 47 L CB -0.016 42.177 42.059 0.223 0.000 0.901 47 L HN 0.012 8.430 8.230 0.339 0.016 0.433 48 F N 0.661 120.739 119.950 0.214 0.000 2.069 48 F HA -0.461 nan 4.527 nan 0.000 0.298 48 F C 1.493 177.450 175.800 0.263 0.000 1.113 48 F CA 3.759 61.875 58.000 0.192 0.000 1.214 48 F CB 0.022 39.105 39.000 0.139 0.000 0.978 48 F HN -0.189 8.392 8.300 0.467 0.000 0.474 49 F N -0.285 119.745 119.950 0.133 0.000 2.069 49 F HA -0.430 nan 4.527 nan 0.000 0.298 49 F C 1.481 177.269 175.800 -0.021 0.000 1.113 49 F CA 3.355 61.361 58.000 0.010 0.000 1.214 49 F CB -0.058 39.004 39.000 0.102 0.000 0.978 49 F HN 0.085 8.745 8.300 0.600 0.000 0.474 50 L N -2.418 118.760 121.223 -0.076 0.000 2.083 50 L HA -0.389 nan 4.340 nan 0.000 0.209 50 L C 2.466 179.295 176.870 -0.069 0.000 1.083 50 L CA 2.276 56.962 54.840 -0.257 0.000 0.752 50 L CB -1.457 40.562 42.059 -0.068 0.000 0.899 50 L HN -0.024 8.370 8.230 0.272 0.000 0.433 51 S N -0.900 114.946 115.700 0.243 0.000 2.402 51 S HA -0.318 nan 4.470 nan 0.000 0.229 51 S C 1.752 176.489 174.600 0.228 0.000 1.021 51 S CA 4.097 62.547 58.200 0.417 0.000 0.974 51 S CB -0.432 62.988 63.200 0.367 0.000 0.800 51 S HN -0.023 8.448 8.310 0.270 0.000 0.484 52 K N 2.755 123.112 120.400 -0.073 0.000 2.001 52 K HA -0.269 nan 4.320 nan 0.000 0.208 52 K C 1.999 178.445 176.600 -0.256 0.000 1.048 52 K CA 3.234 59.413 56.287 -0.179 0.000 0.932 52 K CB -0.179 32.113 32.500 -0.346 0.000 0.715 52 K HN -0.643 7.405 8.250 -0.154 0.110 0.437 53 L N -1.941 119.043 121.223 -0.398 0.000 2.079 53 L HA -0.435 nan 4.340 nan 0.000 0.210 53 L C 1.961 178.713 176.870 -0.197 0.000 1.081 53 L CA 2.916 57.522 54.840 -0.389 0.000 0.752 53 L CB -0.567 41.175 42.059 -0.529 0.000 0.896 53 L HN -0.419 7.519 8.230 -0.487 0.000 0.433 54 Q N -0.887 118.819 119.800 -0.156 0.000 2.084 54 Q HA -0.370 nan 4.340 nan 0.000 0.202 54 Q C 2.826 178.768 176.000 -0.097 0.000 0.978 54 Q CA 3.441 59.167 55.803 -0.128 0.000 0.844 54 Q CB -0.332 28.366 28.738 -0.066 0.000 0.898 54 Q HN -0.101 7.991 8.270 -0.158 0.083 0.426 55 R N -1.020 119.498 120.500 0.031 0.000 2.105 55 R HA -0.258 nan 4.340 nan 0.000 0.239 55 R C 1.930 178.331 176.300 0.168 0.000 1.135 55 R CA 2.540 58.725 56.100 0.141 0.000 0.967 55 R CB -0.031 30.472 30.300 0.339 0.000 0.861 55 R HN -0.307 7.930 8.270 0.095 0.090 0.442 56 H N -4.554 114.479 119.070 -0.060 0.000 2.539 56 H HA 0.064 nan 4.556 nan 0.000 0.267 56 H C -0.032 175.251 175.328 -0.074 0.000 0.982 56 H CA -0.513 55.499 56.048 -0.059 0.000 1.146 56 H CB 0.260 29.986 29.762 -0.061 0.000 1.382 56 H HN -0.470 7.833 8.280 0.243 0.122 0.577 57 G N 0.327 109.138 108.800 0.018 0.000 2.179 57 G HA2 -0.354 nan 3.960 nan 0.000 0.257 57 G HA3 -0.354 nan 3.960 nan 0.000 0.257 57 G C 0.218 175.088 174.900 -0.051 0.000 1.010 57 G CA 0.978 46.055 45.100 -0.038 0.000 0.736 57 G HN 0.092 8.173 8.290 0.007 0.213 0.513 58 I N -6.295 114.235 120.570 -0.066 0.000 3.976 58 I HA 0.217 nan 4.170 nan 0.000 0.337 58 I C -0.281 175.743 176.117 -0.154 0.000 1.359 58 I CA -0.700 60.545 61.300 -0.091 0.000 1.098 58 I CB 0.534 38.494 38.000 -0.067 0.000 1.027 58 I HN 0.045 8.187 8.210 -0.062 0.031 0.394 59 L N 1.040 122.147 121.223 -0.193 0.000 2.200 59 L HA 0.006 nan 4.340 nan 0.000 0.200 59 L C -0.590 176.147 176.870 -0.222 0.000 1.072 59 L CA 1.797 56.477 54.840 -0.267 0.000 0.787 59 L CB 0.984 42.828 42.059 -0.358 0.000 0.957 59 L HN -0.471 7.602 8.230 -0.169 0.056 0.459 60 D N -1.938 118.363 120.400 -0.166 0.000 2.472 60 D HA -0.232 nan 4.640 nan 0.000 0.248 60 D C 0.926 177.158 176.300 -0.113 0.000 1.174 60 D CA 2.100 56.024 54.000 -0.126 0.000 0.883 60 D CB -0.227 40.516 40.800 -0.096 0.000 1.149 60 D HN -0.604 7.674 8.370 -0.154 0.000 0.488 61 G N 5.636 114.371 108.800 -0.109 0.000 2.175 61 G HA2 -0.453 nan 3.960 nan 0.000 0.244 61 G HA3 -0.453 nan 3.960 nan 0.000 0.244 61 G C -1.333 173.500 174.900 -0.111 0.000 0.982 61 G CA 0.063 45.107 45.100 -0.094 0.000 0.641 61 G HN 0.949 9.067 8.290 -0.116 0.102 0.527 62 A N 0.640 123.370 122.820 -0.149 0.000 2.271 62 A HA 0.585 nan 4.320 nan 0.000 0.288 62 A C -1.374 176.097 177.584 -0.188 0.000 1.094 62 A CA -0.934 51.007 52.037 -0.160 0.000 0.828 62 A CB 1.548 20.435 19.000 -0.188 0.000 1.091 62 A HN -0.287 7.704 8.150 -0.173 0.055 0.493 63 T N 1.353 115.811 114.554 -0.159 0.000 2.770 63 T HA 0.448 nan 4.350 nan 0.000 0.283 63 T C -1.166 173.428 174.700 -0.177 0.000 0.988 63 T CA -0.185 61.821 62.100 -0.157 0.000 0.957 63 T CB 0.931 69.751 68.868 -0.080 0.000 0.930 63 T HN 0.144 8.308 8.240 -0.126 0.000 0.443 64 V N 8.477 128.221 119.914 -0.283 0.000 2.385 64 V HA 0.502 nan 4.120 nan 0.000 0.269 64 V C -1.248 174.848 176.094 0.003 0.000 1.043 64 V CA -0.263 61.904 62.300 -0.222 0.000 0.906 64 V CB 0.457 31.954 31.823 -0.544 0.000 0.995 64 V HN 1.027 8.976 8.190 -0.401 0.000 0.467 65 V N 9.017 128.970 119.914 0.065 0.000 2.348 65 V HA 0.396 nan 4.120 nan 0.000 0.270 65 V C -1.643 174.590 176.094 0.231 0.000 1.037 65 V CA -1.159 61.227 62.300 0.143 0.000 0.872 65 V CB -0.170 31.709 31.823 0.094 0.000 1.002 65 V HN 0.790 8.999 8.190 0.032 0.000 0.464 66 Y N 9.738 130.146 120.300 0.179 0.000 2.356 66 Y HA 0.589 nan 4.550 nan 0.000 0.334 66 Y C -2.270 173.748 175.900 0.196 0.000 0.958 66 Y CA -2.904 55.325 58.100 0.214 0.000 1.196 66 Y CB 1.560 40.191 38.460 0.286 0.000 1.137 66 Y HN 0.461 8.980 8.280 0.399 0.000 0.485 67 I N 6.645 127.503 120.570 0.480 0.000 2.377 67 I HA 0.392 nan 4.170 nan 0.000 0.293 67 I C -0.547 175.815 176.117 0.408 0.000 0.987 67 I CA -0.618 60.898 61.300 0.360 0.000 1.185 67 I CB 1.397 39.542 38.000 0.242 0.000 1.341 67 I HN 0.496 8.913 8.210 0.346 0.000 0.455 68 G N 6.295 115.291 108.800 0.326 0.000 2.204 68 G HA2 -0.387 nan 3.960 nan 0.000 0.244 68 G HA3 -0.387 nan 3.960 nan 0.000 0.244 68 G C -0.234 174.849 174.900 0.304 0.000 1.062 68 G CA 0.419 45.690 45.100 0.285 0.000 0.798 68 G HN 0.692 9.144 8.290 0.270 0.000 0.496 69 S N -0.553 115.258 115.700 0.184 0.000 2.496 69 S HA -0.076 nan 4.470 nan 0.000 0.224 69 S C 0.307 174.842 174.600 -0.108 0.000 0.996 69 S CA 0.414 58.515 58.200 -0.164 0.000 0.927 69 S CB 0.538 63.606 63.200 -0.220 0.000 0.774 69 S HN -0.632 7.816 8.310 0.231 0.000 0.524 70 A N 2.832 125.535 122.820 -0.196 0.000 2.354 70 A HA 0.309 nan 4.320 nan 0.000 0.269 70 A C -1.686 175.838 177.584 -0.101 0.000 1.109 70 A CA -2.242 49.588 52.037 -0.345 0.000 0.800 70 A CB 0.252 18.868 19.000 -0.641 0.000 1.045 70 A HN -0.383 8.009 8.150 -0.142 -0.327 0.489 71 P HA -0.109 nan 4.420 nan 0.000 0.219 71 P C 0.249 177.548 177.300 -0.001 0.000 1.150 71 P CA 0.595 63.666 63.100 -0.048 0.000 0.814 71 P CB 0.723 32.430 31.700 0.012 0.000 0.787 72 G N -3.565 105.239 108.800 0.007 0.000 2.143 72 G HA2 -0.406 nan 3.960 nan 0.000 0.248 72 G HA3 -0.406 nan 3.960 nan 0.000 0.248 72 G C 0.888 175.712 174.900 -0.127 0.000 0.991 72 G CA 0.206 45.249 45.100 -0.095 0.000 0.689 72 G HN -0.014 8.305 8.290 0.048 0.000 0.522 73 T N 3.342 117.905 114.554 0.015 0.000 2.649 73 T HA -0.322 nan 4.350 nan 0.000 0.268 73 T C 1.755 176.541 174.700 0.143 0.000 1.036 73 T CA 4.265 66.405 62.100 0.067 0.000 1.157 73 T CB -0.706 68.202 68.868 0.066 0.000 0.861 73 T HN 0.202 8.438 8.240 0.057 0.039 0.445 74 H N 0.699 119.857 119.070 0.146 0.000 2.489 74 H HA -0.169 nan 4.556 nan 0.000 0.293 74 H C 1.648 177.008 175.328 0.053 0.000 1.066 74 H CA 2.779 58.914 56.048 0.145 0.000 1.305 74 H CB -1.005 28.815 29.762 0.098 0.000 1.386 74 H HN 0.007 8.788 8.280 0.279 -0.333 0.551 75 I N 0.497 120.594 120.570 -0.788 0.000 2.361 75 I HA -0.486 nan 4.170 nan 0.000 0.251 75 I C 1.407 177.255 176.117 -0.448 0.000 1.133 75 I CA 3.212 64.149 61.300 -0.605 0.000 1.413 75 I CB -0.601 37.037 38.000 -0.602 0.000 1.073 75 I HN 0.289 7.826 8.210 -0.842 0.169 0.424 76 R N 0.086 120.412 120.500 -0.290 0.000 2.091 76 R HA -0.370 nan 4.340 nan 0.000 0.238 76 R C 1.546 177.631 176.300 -0.358 0.000 1.136 76 R CA 2.982 58.939 56.100 -0.239 0.000 0.959 76 R CB -1.059 29.268 30.300 0.046 0.000 0.856 76 R HN -0.552 7.579 8.270 -0.195 0.022 0.437 77 Y N -1.488 118.397 120.300 -0.691 0.000 2.128 77 Y HA -0.314 nan 4.550 nan 0.000 0.284 77 Y C 1.729 177.436 175.900 -0.322 0.000 1.154 77 Y CA 3.407 61.019 58.100 -0.813 0.000 1.149 77 Y CB -0.243 37.595 38.460 -1.036 0.000 0.976 77 Y HN -0.835 7.182 8.280 -0.437 0.000 0.505 78 L N -1.935 119.257 121.223 -0.050 0.000 2.013 78 L HA -0.549 nan 4.340 nan 0.000 0.212 78 L C 2.091 179.032 176.870 0.117 0.000 1.073 78 L CA 3.235 58.154 54.840 0.132 0.000 0.753 78 L CB -0.544 41.683 42.059 0.280 0.000 0.890 78 L HN -0.535 7.694 8.230 -0.001 0.000 0.432 79 R N -1.139 119.200 120.500 -0.268 0.000 2.083 79 R HA -0.451 nan 4.340 nan 0.000 0.237 79 R C 2.223 178.529 176.300 0.011 0.000 1.137 79 R CA 3.308 59.255 56.100 -0.256 0.000 0.951 79 R CB -0.648 29.214 30.300 -0.729 0.000 0.851 79 R HN 0.276 8.266 8.270 -0.468 0.000 0.434 80 D N -1.371 118.933 120.400 -0.160 0.000 2.117 80 D HA -0.209 nan 4.640 nan 0.000 0.197 80 D C 2.216 178.480 176.300 -0.059 0.000 0.987 80 D CA 3.339 57.264 54.000 -0.124 0.000 0.829 80 D CB -0.553 40.097 40.800 -0.251 0.000 0.961 80 D HN -0.212 7.990 8.370 -0.281 0.000 0.460 81 H N 1.903 120.778 119.070 -0.325 0.000 2.319 81 H HA -0.340 nan 4.556 nan 0.000 0.299 81 H C 2.422 177.604 175.328 -0.243 0.000 1.092 81 H CA 4.071 59.892 56.048 -0.378 0.000 1.302 81 H CB 0.201 29.607 29.762 -0.595 0.000 1.373 81 H HN -0.115 8.009 8.280 -0.259 0.000 0.497 82 F N -2.741 117.297 119.950 0.148 0.000 2.293 82 F HA -0.320 nan 4.527 nan 0.000 0.297 82 F C 1.605 177.456 175.800 0.086 0.000 1.089 82 F CA 3.558 61.621 58.000 0.106 0.000 1.377 82 F CB -0.336 38.817 39.000 0.256 0.000 1.051 82 F HN -0.487 7.977 8.300 0.274 0.000 0.511 83 Y N 0.331 120.743 120.300 0.185 0.000 2.181 83 Y HA -0.524 nan 4.550 nan 0.000 0.288 83 Y C 2.177 178.089 175.900 0.021 0.000 1.146 83 Y CA 3.993 62.159 58.100 0.110 0.000 1.164 83 Y CB -0.044 38.473 38.460 0.095 0.000 0.982 83 Y HN -0.224 8.328 8.280 0.453 0.000 0.515 84 N N -0.749 118.024 118.700 0.123 0.000 2.457 84 N HA -0.219 nan 4.740 nan 0.000 0.180 84 N C 0.951 176.403 175.510 -0.096 0.000 1.050 84 N CA 2.329 55.383 53.050 0.007 0.000 0.906 84 N CB 0.095 38.595 38.487 0.023 0.000 0.968 84 N HN 0.157 8.522 8.380 0.159 0.110 0.445 85 L N -3.060 118.088 121.223 -0.127 0.000 2.509 85 L HA 0.049 nan 4.340 nan 0.000 0.222 85 L C 0.592 177.413 176.870 -0.082 0.000 1.123 85 L CA 0.691 55.456 54.840 -0.124 0.000 0.856 85 L CB 0.386 42.350 42.059 -0.158 0.000 0.985 85 L HN -0.449 7.556 8.230 -0.113 0.157 0.456 86 G N -2.603 106.137 108.800 -0.100 0.000 2.176 86 G HA2 -0.353 nan 3.960 nan 0.000 0.232 86 G HA3 -0.353 nan 3.960 nan 0.000 0.232 86 G C -0.289 174.567 174.900 -0.073 0.000 0.986 86 G CA -0.096 44.935 45.100 -0.115 0.000 0.643 86 G HN -0.701 7.360 8.290 -0.112 0.162 0.522 87 V N 1.574 121.484 119.914 -0.007 0.000 2.614 87 V HA -0.094 nan 4.120 nan 0.000 0.291 87 V C 0.041 176.139 176.094 0.006 0.000 1.049 87 V CA 0.531 62.838 62.300 0.013 0.000 1.038 87 V CB 0.219 32.101 31.823 0.098 0.000 0.980 87 V HN -0.478 7.681 8.190 0.032 0.050 0.481 88 I N 6.912 127.465 120.570 -0.028 0.000 2.315 88 I HA 0.244 nan 4.170 nan 0.000 0.291 88 I C -1.306 174.788 176.117 -0.038 0.000 1.006 88 I CA -1.164 60.126 61.300 -0.017 0.000 1.265 88 I CB -0.198 37.780 38.000 -0.037 0.000 1.387 88 I HN -0.262 8.305 8.210 -0.048 -0.386 0.475 89 I N 5.988 126.555 120.570 -0.006 0.000 2.722 89 I HA 0.335 nan 4.170 nan 0.000 0.295 89 I C -1.662 174.406 176.117 -0.080 0.000 1.161 89 I CA -1.346 59.871 61.300 -0.138 0.000 1.032 89 I CB 4.135 41.962 38.000 -0.289 0.000 1.244 89 I HN 0.263 8.525 8.210 0.088 0.000 0.421 90 K N 3.074 123.379 120.400 -0.158 0.000 2.221 90 K HA 0.525 nan 4.320 nan 0.000 0.258 90 K C -1.554 174.967 176.600 -0.131 0.000 0.944 90 K CA -1.515 54.756 56.287 -0.026 0.000 0.823 90 K CB 2.290 34.785 32.500 -0.007 0.000 1.113 90 K HN 0.228 8.344 8.250 -0.224 0.000 0.431 91 W N 1.870 123.190 121.300 0.033 0.000 2.573 91 W HA 0.576 nan 4.660 nan 0.000 0.326 91 W C -1.143 175.390 176.519 0.022 0.000 1.049 91 W CA -1.326 56.044 57.345 0.041 0.000 1.220 91 W CB 2.655 32.135 29.460 0.034 0.000 1.373 91 W HN 0.983 9.401 8.180 0.396 0.000 0.507 92 M N 3.750 123.497 119.600 0.245 0.000 2.022 92 M HA 0.632 nan 4.480 nan 0.000 0.298 92 M C -2.312 174.096 176.300 0.180 0.000 0.909 92 M CA -0.620 54.775 55.300 0.158 0.000 0.914 92 M CB 2.034 34.702 32.600 0.114 0.000 1.486 92 M HN 0.982 9.429 8.290 0.261 0.000 0.415 93 L N 6.391 127.663 121.223 0.082 0.000 2.262 93 L HA 0.645 nan 4.340 nan 0.000 0.288 93 L C -1.620 175.293 176.870 0.071 0.000 1.035 93 L CA -0.703 54.158 54.840 0.035 0.000 0.820 93 L CB 0.310 42.214 42.059 -0.259 0.000 1.204 93 L HN 1.045 9.283 8.230 0.013 0.000 0.424 94 I N 3.285 123.977 120.570 0.204 0.000 2.406 94 I HA 0.605 nan 4.170 nan 0.000 0.290 94 I C -2.073 174.147 176.117 0.171 0.000 0.999 94 I CA -0.810 60.602 61.300 0.188 0.000 1.124 94 I CB 1.728 39.857 38.000 0.214 0.000 1.289 94 I HN 0.742 9.104 8.210 0.253 0.000 0.441 95 D N 7.194 127.624 120.400 0.051 0.000 2.648 95 D HA 0.112 nan 4.640 nan 0.000 0.244 95 D C -0.398 175.674 176.300 -0.380 0.000 1.244 95 D CA -0.232 53.713 54.000 -0.091 0.000 0.772 95 D CB 4.442 45.149 40.800 -0.154 0.000 1.379 95 D HN 0.061 8.447 8.370 0.026 0.000 0.428 96 G N 0.102 108.415 108.800 -0.812 0.000 2.551 96 G HA2 -0.047 nan 3.960 nan 0.000 0.216 96 G HA3 -0.047 nan 3.960 nan 0.000 0.216 96 G C -0.280 174.233 174.900 -0.644 0.000 1.137 96 G CA 0.270 44.529 45.100 -1.401 0.000 0.798 96 G HN 0.381 8.300 8.290 -0.618 0.000 0.536 97 R N -1.607 118.675 120.500 -0.363 0.000 2.541 97 R HA 0.001 nan 4.340 nan 0.000 0.263 97 R C -0.742 175.424 176.300 -0.224 0.000 1.112 97 R CA -0.655 55.364 56.100 -0.135 0.000 1.170 97 R CB 1.159 31.420 30.300 -0.065 0.000 1.167 97 R HN -0.393 8.000 8.270 -0.339 -0.326 0.582 98 H N -1.065 117.891 119.070 -0.191 0.000 2.525 98 H HA 0.185 nan 4.556 nan 0.000 0.339 98 H C -0.597 174.601 175.328 -0.216 0.000 1.109 98 H CA -0.265 55.688 56.048 -0.159 0.000 1.352 98 H CB 1.038 30.760 29.762 -0.067 0.000 1.461 98 H HN -0.042 8.323 8.280 0.141 0.000 0.533 99 H N 0.446 119.493 119.070 -0.038 0.000 2.505 99 H HA 0.046 nan 4.556 nan 0.000 0.355 99 H C -0.428 174.893 175.328 -0.012 0.000 1.179 99 H CA 0.515 56.535 56.048 -0.046 0.000 1.343 99 H CB 1.141 30.847 29.762 -0.094 0.000 1.501 99 H HN 0.062 8.363 8.280 0.036 0.000 0.569 100 D N 1.208 121.667 120.400 0.099 0.000 2.450 100 D HA 0.031 nan 4.640 nan 0.000 0.247 100 D C -0.209 176.114 176.300 0.039 0.000 1.162 100 D CA -1.197 52.831 54.000 0.047 0.000 0.879 100 D CB 0.582 41.395 40.800 0.022 0.000 1.163 100 D HN -0.036 8.294 8.370 0.100 0.100 0.472 101 P HA -0.135 nan 4.420 nan 0.000 0.224 101 P C 0.965 178.261 177.300 -0.007 0.000 1.142 101 P CA 1.671 64.780 63.100 0.015 0.000 0.778 101 P CB -0.173 31.534 31.700 0.011 0.000 0.764 102 I N -5.642 114.921 120.570 -0.012 0.000 2.756 102 I HA -0.332 nan 4.170 nan 0.000 0.262 102 I C 0.722 176.817 176.117 -0.038 0.000 1.225 102 I CA 2.828 64.118 61.300 -0.018 0.000 1.472 102 I CB -0.651 37.349 38.000 0.001 0.000 1.094 102 I HN -0.413 8.009 8.210 -0.007 -0.217 0.454 103 L N -1.699 119.492 121.223 -0.052 0.000 2.418 103 L HA -0.181 nan 4.340 nan 0.000 0.218 103 L C -0.001 176.812 176.870 -0.095 0.000 1.125 103 L CA 0.518 55.296 54.840 -0.104 0.000 0.835 103 L CB -0.672 41.305 42.059 -0.137 0.000 0.953 103 L HN -0.061 8.102 8.230 -0.031 0.049 0.454 104 N N 0.116 118.781 118.700 -0.058 0.000 2.371 104 N HA -0.150 nan 4.740 nan 0.000 0.243 104 N C 0.266 175.747 175.510 -0.048 0.000 1.287 104 N CA 1.110 54.132 53.050 -0.046 0.000 0.911 104 N CB 0.562 39.036 38.487 -0.022 0.000 1.142 104 N HN -0.751 7.434 8.380 -0.042 0.171 0.451 105 G N -2.236 106.541 108.800 -0.038 0.000 2.179 105 G HA2 -0.300 nan 3.960 nan 0.000 0.257 105 G HA3 -0.300 nan 3.960 nan 0.000 0.257 105 G C -0.658 174.216 174.900 -0.044 0.000 1.010 105 G CA 0.217 45.297 45.100 -0.033 0.000 0.736 105 G HN 0.263 8.533 8.290 -0.033 0.000 0.513 106 L N -0.913 120.277 121.223 -0.055 0.000 2.287 106 L HA 0.196 nan 4.340 nan 0.000 0.287 106 L C 0.980 177.838 176.870 -0.020 0.000 1.022 106 L CA -1.455 53.345 54.840 -0.066 0.000 0.814 106 L CB 0.392 42.382 42.059 -0.114 0.000 1.217 106 L HN -0.575 7.580 8.230 -0.057 0.040 0.420 107 R N 4.018 124.521 120.500 0.006 0.000 2.152 107 R HA -0.293 nan 4.340 nan 0.000 0.232 107 R C -0.043 176.296 176.300 0.065 0.000 1.117 107 R CA 2.486 58.607 56.100 0.035 0.000 0.981 107 R CB -0.378 29.950 30.300 0.047 0.000 0.870 107 R HN 0.698 8.966 8.270 -0.002 0.000 0.451 108 D N -5.263 115.193 120.400 0.094 0.000 2.340 108 D HA -0.014 nan 4.640 nan 0.000 0.220 108 D C -1.526 174.902 176.300 0.213 0.000 1.039 108 D CA 0.152 54.254 54.000 0.170 0.000 0.866 108 D CB -0.208 40.751 40.800 0.265 0.000 0.913 108 D HN -0.207 8.167 8.370 0.066 0.035 0.523 109 V N -3.043 116.940 119.914 0.114 0.000 2.483 109 V HA 0.584 nan 4.120 nan 0.000 0.297 109 V C -1.420 174.694 176.094 0.033 0.000 1.027 109 V CA -1.767 60.597 62.300 0.106 0.000 0.855 109 V CB 1.682 33.494 31.823 -0.018 0.000 0.995 109 V HN -0.660 7.402 8.190 0.054 0.161 0.424 110 T N 10.603 125.186 114.554 0.049 0.000 2.758 110 T HA 0.456 nan 4.350 nan 0.000 0.285 110 T C -1.359 173.314 174.700 -0.044 0.000 0.981 110 T CA -0.580 61.525 62.100 0.010 0.000 0.965 110 T CB 0.741 69.632 68.868 0.039 0.000 0.927 110 T HN 0.749 8.946 8.240 0.106 0.107 0.448 111 L N 5.866 127.029 121.223 -0.100 0.000 2.295 111 L HA 0.858 nan 4.340 nan 0.000 0.285 111 L C -0.822 176.000 176.870 -0.080 0.000 1.035 111 L CA -0.754 53.966 54.840 -0.201 0.000 0.806 111 L CB 1.059 42.959 42.059 -0.266 0.000 1.214 111 L HN 0.322 8.507 8.230 -0.075 0.000 0.426 112 V N 4.183 124.076 119.914 -0.035 0.000 2.531 112 V HA 0.255 nan 4.120 nan 0.000 0.301 112 V C -0.873 175.200 176.094 -0.035 0.000 1.034 112 V CA -0.814 61.486 62.300 0.000 0.000 0.865 112 V CB 3.132 35.001 31.823 0.076 0.000 0.995 112 V HN 0.869 9.037 8.190 -0.037 0.000 0.424 113 T N 9.444 123.926 114.554 -0.121 0.000 3.151 113 T HA 0.395 nan 4.350 nan 0.000 0.332 113 T C -1.246 173.296 174.700 -0.264 0.000 1.245 113 T CA 0.011 61.971 62.100 -0.235 0.000 1.019 113 T CB -1.164 67.524 68.868 -0.300 0.000 1.109 113 T HN 0.307 8.486 8.240 -0.103 0.000 0.621 114 R N 3.688 123.994 120.500 -0.323 0.000 2.561 114 R HA 0.201 nan 4.340 nan 0.000 0.266 114 R C -1.805 174.286 176.300 -0.347 0.000 1.091 114 R CA -1.450 54.421 56.100 -0.381 0.000 0.927 114 R CB 3.947 33.924 30.300 -0.539 0.000 1.240 114 R HN -0.218 7.781 8.270 -0.294 0.094 0.449 115 F N 2.297 122.152 119.950 -0.158 0.000 2.420 115 F HA 0.022 nan 4.527 nan 0.000 0.352 115 F C 0.007 175.730 175.800 -0.128 0.000 1.108 115 F CA -0.824 57.121 58.000 -0.093 0.000 1.162 115 F CB 0.622 39.587 39.000 -0.059 0.000 1.118 115 F HN 0.046 8.258 8.300 -0.146 0.000 0.510 116 V N 1.654 121.657 119.914 0.148 0.000 2.649 116 V HA 0.122 nan 4.120 nan 0.000 0.292 116 V C -1.078 175.109 176.094 0.155 0.000 1.055 116 V CA -0.942 61.449 62.300 0.152 0.000 1.023 116 V CB 0.622 32.612 31.823 0.277 0.000 0.992 116 V HN 0.239 8.558 8.190 0.215 0.000 0.480 117 D N 2.920 123.426 120.400 0.177 0.000 2.566 117 D HA 0.077 nan 4.640 nan 0.000 0.254 117 D C -0.107 176.276 176.300 0.139 0.000 1.090 117 D CA -1.811 52.264 54.000 0.123 0.000 1.034 117 D CB 2.140 42.994 40.800 0.090 0.000 1.434 117 D HN -0.566 7.958 8.370 0.257 0.000 0.509 118 E N -0.460 119.792 120.200 0.087 0.000 2.097 118 E HA -0.425 nan 4.350 nan 0.000 0.196 118 E C 1.774 178.415 176.600 0.067 0.000 1.000 118 E CA 3.887 60.327 56.400 0.065 0.000 0.804 118 E CB 0.109 29.831 29.700 0.038 0.000 0.740 118 E HN 0.266 8.666 8.360 0.066 0.000 0.454 119 E N -1.349 118.899 120.200 0.080 0.000 2.110 119 E HA -0.290 nan 4.350 nan 0.000 0.193 119 E C 1.949 178.609 176.600 0.099 0.000 0.988 119 E CA 2.739 59.184 56.400 0.075 0.000 0.804 119 E CB -0.476 29.271 29.700 0.079 0.000 0.745 119 E HN 0.057 8.496 8.360 0.080 -0.031 0.458 120 Y N 0.406 120.722 120.300 0.027 0.000 2.200 120 Y HA -0.315 nan 4.550 nan 0.000 0.290 120 Y C 1.695 177.612 175.900 0.029 0.000 1.137 120 Y CA 3.170 61.288 58.100 0.031 0.000 1.163 120 Y CB 0.162 38.648 38.460 0.044 0.000 0.988 120 Y HN -0.081 8.546 8.280 0.253 -0.195 0.518 121 L N -2.074 119.155 121.223 0.010 0.000 2.079 121 L HA -0.532 nan 4.340 nan 0.000 0.210 121 L C 2.383 179.184 176.870 -0.115 0.000 1.081 121 L CA 3.467 58.270 54.840 -0.062 0.000 0.752 121 L CB -0.656 41.416 42.059 0.022 0.000 0.896 121 L HN -0.019 8.300 8.230 0.149 0.000 0.433 122 R N -2.113 118.340 120.500 -0.077 0.000 2.066 122 R HA -0.374 nan 4.340 nan 0.000 0.232 122 R C 2.404 178.639 176.300 -0.108 0.000 1.131 122 R CA 3.620 59.677 56.100 -0.073 0.000 0.955 122 R CB -0.430 29.847 30.300 -0.038 0.000 0.851 122 R HN -0.402 7.730 8.270 -0.036 0.116 0.432 123 S N -0.069 115.543 115.700 -0.147 0.000 2.383 123 S HA -0.198 nan 4.470 nan 0.000 0.227 123 S C 2.443 176.919 174.600 -0.208 0.000 1.026 123 S CA 3.193 61.300 58.200 -0.155 0.000 0.981 123 S CB 0.041 63.163 63.200 -0.131 0.000 0.818 123 S HN -0.516 7.623 8.310 -0.148 0.082 0.472 124 I N -1.259 119.102 120.570 -0.349 0.000 2.546 124 I HA -0.231 nan 4.170 nan 0.000 0.255 124 I C 1.299 177.336 176.117 -0.134 0.000 1.163 124 I CA 2.777 63.910 61.300 -0.278 0.000 1.457 124 I CB -0.238 37.538 38.000 -0.373 0.000 1.092 124 I HN 0.173 8.086 8.210 -0.495 0.000 0.434 125 K N 1.030 121.360 120.400 -0.116 0.000 2.057 125 K HA -0.303 nan 4.320 nan 0.000 0.206 125 K C 2.165 178.749 176.600 -0.027 0.000 1.050 125 K CA 2.610 58.863 56.287 -0.057 0.000 0.935 125 K CB -0.626 31.839 32.500 -0.058 0.000 0.715 125 K HN -0.128 7.935 8.250 -0.150 0.097 0.439 126 K N -2.350 118.018 120.400 -0.053 0.000 2.097 126 K HA -0.357 nan 4.320 nan 0.000 0.205 126 K C 2.036 178.643 176.600 0.011 0.000 1.050 126 K CA 3.052 59.316 56.287 -0.040 0.000 0.938 126 K CB 0.057 32.523 32.500 -0.057 0.000 0.718 126 K HN -0.371 7.759 8.250 -0.079 0.072 0.442 127 Q N -2.600 117.192 119.800 -0.015 0.000 2.187 127 Q HA -0.160 nan 4.340 nan 0.000 0.199 127 Q C 1.787 177.796 176.000 0.015 0.000 0.957 127 Q CA 2.062 57.865 55.803 -0.000 0.000 0.857 127 Q CB 0.118 28.841 28.738 -0.025 0.000 0.929 127 Q HN -0.375 7.785 8.270 -0.052 0.079 0.453 128 L N -2.624 118.606 121.223 0.011 0.000 2.240 128 L HA -0.045 nan 4.340 nan 0.000 0.211 128 L C 0.381 177.265 176.870 0.023 0.000 1.106 128 L CA 0.118 54.963 54.840 0.008 0.000 0.793 128 L CB -0.333 41.724 42.059 -0.005 0.000 0.927 128 L HN -0.103 8.025 8.230 -0.004 0.100 0.446 129 H N 4.060 123.108 119.070 -0.037 0.000 3.115 129 H HA -0.096 nan 4.556 nan 0.000 0.324 129 H C -1.557 173.755 175.328 -0.026 0.000 1.007 129 H CA 0.946 56.975 56.048 -0.032 0.000 1.385 129 H CB 0.623 30.366 29.762 -0.032 0.000 1.351 129 H HN -0.706 7.630 8.280 0.140 0.028 0.592 130 P HA 0.302 nan 4.420 nan 0.000 0.240 130 P C -1.710 175.453 177.300 -0.228 0.000 1.854 130 P CA -0.510 62.211 63.100 -0.633 0.000 1.081 130 P CB 0.106 31.343 31.700 -0.772 0.000 1.646 131 S N 2.253 117.874 115.700 -0.131 0.000 2.584 131 S HA -0.032 nan 4.470 nan 0.000 0.273 131 S C -0.717 173.847 174.600 -0.061 0.000 1.311 131 S CA 0.591 58.739 58.200 -0.087 0.000 1.034 131 S CB 0.938 64.096 63.200 -0.070 0.000 0.939 131 S HN -0.115 7.957 8.310 -0.109 0.172 0.513 132 K N 2.293 122.656 120.400 -0.062 0.000 2.322 132 K HA 0.042 nan 4.320 nan 0.000 0.283 132 K C -1.231 175.337 176.600 -0.054 0.000 1.042 132 K CA -0.252 56.006 56.287 -0.049 0.000 0.958 132 K CB 0.480 32.947 32.500 -0.054 0.000 0.984 132 K HN 0.235 8.443 8.250 -0.071 0.000 0.473 133 I N 3.380 123.928 120.570 -0.035 0.000 2.377 133 I HA 0.604 nan 4.170 nan 0.000 0.293 133 I C -1.201 174.909 176.117 -0.013 0.000 0.987 133 I CA -1.001 60.280 61.300 -0.032 0.000 1.185 133 I CB 2.171 40.160 38.000 -0.019 0.000 1.341 133 I HN 0.421 8.617 8.210 -0.024 0.000 0.455 134 I N 5.841 126.396 120.570 -0.024 0.000 2.382 134 I HA 0.461 nan 4.170 nan 0.000 0.286 134 I C -1.928 174.227 176.117 0.063 0.000 1.002 134 I CA -1.266 60.050 61.300 0.026 0.000 1.135 134 I CB 1.966 39.932 38.000 -0.057 0.000 1.288 134 I HN 0.569 8.745 8.210 -0.056 0.000 0.448 135 L N 8.297 129.587 121.223 0.111 0.000 2.289 135 L HA 0.795 nan 4.340 nan 0.000 0.285 135 L C -2.285 174.617 176.870 0.053 0.000 1.049 135 L CA -1.060 53.828 54.840 0.080 0.000 0.804 135 L CB 2.590 44.685 42.059 0.060 0.000 1.195 135 L HN 0.308 8.632 8.230 0.157 0.000 0.428 136 I N 6.603 127.157 120.570 -0.026 0.000 2.466 136 I HA 0.494 nan 4.170 nan 0.000 0.289 136 I C -2.429 173.546 176.117 -0.237 0.000 1.026 136 I CA -1.191 59.974 61.300 -0.225 0.000 1.078 136 I CB 2.877 40.589 38.000 -0.481 0.000 1.249 136 I HN 0.834 9.053 8.210 0.016 0.000 0.429 137 S N 6.055 121.662 115.700 -0.154 0.000 2.532 137 S HA 0.479 nan 4.470 nan 0.000 0.299 137 S C -2.091 172.532 174.600 0.039 0.000 1.105 137 S CA -1.149 57.048 58.200 -0.005 0.000 1.018 137 S CB 2.424 65.659 63.200 0.059 0.000 1.021 137 S HN 0.741 8.959 8.310 -0.154 0.000 0.483 138 D N 7.180 127.680 120.400 0.166 0.000 2.712 138 D HA 0.250 nan 4.640 nan 0.000 0.300 138 D C -0.383 176.033 176.300 0.195 0.000 1.521 138 D CA -1.129 52.994 54.000 0.204 0.000 0.790 138 D CB 1.345 42.345 40.800 0.333 0.000 1.155 138 D HN 0.046 8.554 8.370 0.229 0.000 0.456 139 V N -2.374 117.640 119.914 0.166 0.000 2.872 139 V HA 0.027 nan 4.120 nan 0.000 0.307 139 V C -1.085 175.055 176.094 0.076 0.000 1.072 139 V CA 0.166 62.545 62.300 0.132 0.000 1.148 139 V CB -0.049 31.841 31.823 0.113 0.000 0.954 139 V HN -0.799 7.486 8.190 0.158 0.000 0.490 140 R N 0.466 120.997 120.500 0.052 0.000 2.604 140 R HA 0.441 nan 4.340 nan 0.000 0.281 140 R C -1.081 175.200 176.300 -0.033 0.000 1.020 140 R CA -0.741 55.361 56.100 0.004 0.000 0.899 140 R CB 1.422 31.738 30.300 0.027 0.000 1.205 140 R HN 0.122 8.435 8.270 0.072 0.000 0.450 149 S N -0.254 115.394 115.700 -0.087 0.000 2.596 149 S HA 0.010 nan 4.470 nan 0.000 0.260 149 S C 1.531 176.041 174.600 -0.150 0.000 1.336 149 S CA -0.392 57.754 58.200 -0.090 0.000 0.993 149 S CB 1.265 64.414 63.200 -0.085 0.000 0.923 149 S HN 0.070 8.624 8.310 -0.089 -0.297 0.567 150 T N 2.707 117.171 114.554 -0.150 0.000 2.867 150 T HA -0.171 nan 4.350 nan 0.000 0.268 150 T C 1.851 176.394 174.700 -0.263 0.000 1.057 150 T CA 5.071 67.038 62.100 -0.221 0.000 1.136 150 T CB -0.496 68.248 68.868 -0.206 0.000 0.874 150 T HN 0.679 8.855 8.240 -0.106 0.000 0.466 151 A N 1.397 124.095 122.820 -0.203 0.000 1.902 151 A HA -0.189 nan 4.320 nan 0.000 0.217 151 A C 2.271 179.722 177.584 -0.222 0.000 1.181 151 A CA 3.124 55.042 52.037 -0.198 0.000 0.623 151 A CB -0.781 18.135 19.000 -0.140 0.000 0.818 151 A HN 0.303 8.339 8.150 -0.160 0.018 0.443 152 D N -0.469 119.805 120.400 -0.209 0.000 2.097 152 D HA -0.239 nan 4.640 nan 0.000 0.195 152 D C 2.367 178.468 176.300 -0.331 0.000 0.989 152 D CA 3.181 57.047 54.000 -0.222 0.000 0.827 152 D CB -0.346 40.345 40.800 -0.181 0.000 0.966 152 D HN -0.421 7.743 8.370 -0.182 0.097 0.456 153 L N -0.694 120.286 121.223 -0.404 0.000 1.970 153 L HA -0.423 nan 4.340 nan 0.000 0.212 153 L C 2.132 178.478 176.870 -0.874 0.000 1.071 153 L CA 3.190 57.618 54.840 -0.687 0.000 0.751 153 L CB -0.258 41.479 42.059 -0.535 0.000 0.889 153 L HN -0.216 7.752 8.230 -0.327 0.065 0.432 154 L N -2.644 118.222 121.223 -0.596 0.000 2.043 154 L HA -0.542 nan 4.340 nan 0.000 0.212 154 L C 2.608 179.275 176.870 -0.338 0.000 1.075 154 L CA 3.395 57.924 54.840 -0.518 0.000 0.752 154 L CB -0.890 40.894 42.059 -0.459 0.000 0.891 154 L HN 0.407 8.341 8.230 -0.494 0.000 0.432 155 S N -1.381 114.143 115.700 -0.294 0.000 2.368 155 S HA -0.360 nan 4.470 nan 0.000 0.225 155 S C 2.484 176.974 174.600 -0.184 0.000 1.030 155 S CA 3.628 61.711 58.200 -0.195 0.000 0.999 155 S CB -0.569 62.526 63.200 -0.176 0.000 0.844 155 S HN -0.241 7.880 8.310 -0.311 0.001 0.459 156 N N 1.807 120.329 118.700 -0.296 0.000 2.106 156 N HA -0.284 nan 4.740 nan 0.000 0.188 156 N C 2.620 178.077 175.510 -0.089 0.000 1.029 156 N CA 3.370 56.280 53.050 -0.233 0.000 0.848 156 N CB 0.127 38.399 38.487 -0.358 0.000 1.007 156 N HN -0.326 7.716 8.380 -0.408 0.094 0.423 157 Y N -0.800 119.479 120.300 -0.036 0.000 2.242 157 Y HA -0.314 nan 4.550 nan 0.000 0.291 157 Y C 1.892 177.801 175.900 0.014 0.000 1.137 157 Y CA 1.283 59.389 58.100 0.011 0.000 1.181 157 Y CB -1.057 37.411 38.460 0.014 0.000 0.989 157 Y HN 0.215 8.151 8.280 -0.574 0.000 0.527 158 A N -0.418 122.466 122.820 0.107 0.000 1.898 158 A HA -0.280 nan 4.320 nan 0.000 0.216 158 A C 1.802 179.421 177.584 0.058 0.000 1.181 158 A CA 2.982 55.062 52.037 0.072 0.000 0.620 158 A CB -0.877 18.131 19.000 0.012 0.000 0.819 158 A HN 0.285 8.445 8.150 0.018 0.000 0.442 159 L N -1.803 119.442 121.223 0.038 0.000 2.083 159 L HA -0.349 nan 4.340 nan 0.000 0.209 159 L C 1.970 178.880 176.870 0.067 0.000 1.083 159 L CA 2.792 57.657 54.840 0.042 0.000 0.752 159 L CB -0.260 41.815 42.059 0.026 0.000 0.899 159 L HN -0.380 7.857 8.230 0.012 0.000 0.433 160 Q N -1.573 118.285 119.800 0.096 0.000 2.124 160 Q HA -0.428 nan 4.340 nan 0.000 0.202 160 Q C 2.549 178.594 176.000 0.075 0.000 0.977 160 Q CA 3.451 59.316 55.803 0.103 0.000 0.850 160 Q CB -0.421 28.409 28.738 0.153 0.000 0.901 160 Q HN 0.135 8.399 8.270 0.111 0.073 0.429 161 N N -0.120 118.628 118.700 0.080 0.000 2.244 161 N HA -0.178 nan 4.740 nan 0.000 0.183 161 N C 2.547 178.073 175.510 0.026 0.000 1.016 161 N CA 2.729 55.812 53.050 0.055 0.000 0.866 161 N CB -0.280 38.251 38.487 0.073 0.000 0.980 161 N HN -0.384 8.059 8.380 0.105 0.000 0.430 162 V N 1.713 121.646 119.914 0.031 0.000 2.809 162 V HA -0.312 nan 4.120 nan 0.000 0.256 162 V C 1.425 177.526 176.094 0.010 0.000 1.080 162 V CA 3.642 65.952 62.300 0.016 0.000 1.102 162 V CB -0.656 31.181 31.823 0.023 0.000 0.705 162 V HN -0.304 7.829 8.190 0.045 0.085 0.475 163 M N -0.020 119.594 119.600 0.023 0.000 2.132 163 M HA -0.452 nan 4.480 nan 0.000 0.263 163 M C 2.050 178.338 176.300 -0.020 0.000 1.065 163 M CA 4.863 60.176 55.300 0.021 0.000 1.122 163 M CB -0.042 32.585 32.600 0.045 0.000 1.365 163 M HN -0.429 7.750 8.290 0.037 0.133 0.411 164 I N -0.828 119.716 120.570 -0.043 0.000 2.286 164 I HA -0.527 nan 4.170 nan 0.000 0.245 164 I C 2.118 178.147 176.117 -0.147 0.000 1.104 164 I CA 4.170 65.391 61.300 -0.132 0.000 1.397 164 I CB -0.274 37.633 38.000 -0.154 0.000 1.072 164 I HN -0.484 7.716 8.210 -0.016 0.000 0.417 165 S N 0.591 116.238 115.700 -0.088 0.000 2.383 165 S HA -0.289 nan 4.470 nan 0.000 0.227 165 S C 1.427 175.988 174.600 -0.065 0.000 1.026 165 S CA 3.221 61.375 58.200 -0.075 0.000 0.981 165 S CB 0.059 63.232 63.200 -0.045 0.000 0.818 165 S HN -0.167 8.109 8.310 -0.057 0.000 0.472 166 I N 0.292 120.833 120.570 -0.049 0.000 2.339 166 I HA -0.188 nan 4.170 nan 0.000 0.245 166 I C 0.904 176.990 176.117 -0.050 0.000 1.096 166 I CA 2.068 63.342 61.300 -0.043 0.000 1.408 166 I CB 0.464 38.447 38.000 -0.027 0.000 1.092 166 I HN -0.431 7.756 8.210 -0.039 0.000 0.423 167 L N -3.395 117.797 121.223 -0.051 0.000 2.141 167 L HA -0.140 nan 4.340 nan 0.000 0.209 167 L C -0.122 176.709 176.870 -0.066 0.000 1.094 167 L CA 0.085 54.896 54.840 -0.049 0.000 0.763 167 L CB -0.087 41.952 42.059 -0.034 0.000 0.908 167 L HN -0.096 8.107 8.230 -0.046 0.000 0.437 168 N N -1.611 117.024 118.700 -0.108 0.000 2.671 168 N HA -0.296 nan 4.740 nan 0.000 0.261 168 N C -2.378 173.058 175.510 -0.123 0.000 1.053 168 N CA -0.444 52.523 53.050 -0.139 0.000 0.732 168 N CB -0.284 38.154 38.487 -0.082 0.000 0.887 168 N HN -0.383 7.803 8.380 -0.116 0.125 0.546 169 P HA 0.122 nan 4.420 nan 0.000 0.276 169 P C -0.404 176.917 177.300 0.036 0.000 1.244 169 P CA -0.708 62.360 63.100 -0.053 0.000 0.801 169 P CB 1.113 32.803 31.700 -0.016 0.000 1.006 170 V N -6.856 113.120 119.914 0.104 0.000 2.871 170 V HA 0.148 nan 4.120 nan 0.000 0.256 170 V C -1.115 175.152 176.094 0.288 0.000 1.082 170 V CA -0.010 62.388 62.300 0.162 0.000 1.105 170 V CB -0.121 31.736 31.823 0.056 0.000 0.713 170 V HN 0.828 8.950 8.190 0.057 0.102 0.473 171 A N -3.149 119.868 122.820 0.328 0.000 2.601 171 A HA 0.690 nan 4.320 nan 0.000 0.291 171 A C -2.819 175.046 177.584 0.468 0.000 1.075 171 A CA 0.140 52.397 52.037 0.366 0.000 0.671 171 A CB 2.353 21.464 19.000 0.185 0.000 1.277 171 A HN -0.760 7.506 8.150 0.252 0.034 0.417 172 S N -2.069 113.905 115.700 0.457 0.000 2.550 172 S HA 0.669 nan 4.470 nan 0.000 0.270 172 S C -1.954 172.485 174.600 -0.268 0.000 1.145 172 S CA -0.473 57.856 58.200 0.215 0.000 0.852 172 S CB 3.418 66.767 63.200 0.249 0.000 1.119 172 S HN 0.741 9.179 8.310 0.375 0.097 0.465 173 S N 2.101 117.516 115.700 -0.475 0.000 2.659 173 S HA 0.712 nan 4.470 nan 0.000 0.312 173 S C -2.117 172.325 174.600 -0.263 0.000 1.114 173 S CA -1.175 56.625 58.200 -0.668 0.000 1.063 173 S CB 0.737 63.335 63.200 -1.003 0.000 0.996 173 S HN 0.714 8.881 8.310 -0.239 0.000 0.478 174 L N 5.615 126.751 121.223 -0.145 0.000 2.346 174 L HA 0.550 nan 4.340 nan 0.000 0.276 174 L C -1.463 175.443 176.870 0.059 0.000 1.006 174 L CA -1.506 53.322 54.840 -0.021 0.000 0.817 174 L CB 3.483 45.546 42.059 0.007 0.000 1.272 174 L HN 1.088 9.106 8.230 -0.162 0.115 0.421 175 K N 3.176 123.647 120.400 0.119 0.000 2.412 175 K HA -0.073 nan 4.320 nan 0.000 0.281 175 K C -1.258 175.533 176.600 0.317 0.000 1.027 175 K CA 1.113 57.507 56.287 0.178 0.000 0.989 175 K CB 0.780 33.386 32.500 0.178 0.000 0.935 175 K HN -0.037 8.392 8.250 0.109 -0.113 0.475 176 W N 8.203 129.501 121.300 -0.004 0.000 2.884 176 W HA 0.059 nan 4.660 nan 0.000 0.336 176 W C -3.189 173.252 176.519 -0.130 0.000 1.038 176 W CA -1.153 56.121 57.345 -0.119 0.000 1.247 176 W CB 3.264 32.603 29.460 -0.203 0.000 1.351 176 W HN 0.342 8.647 8.180 0.207 0.000 0.446 177 R N 8.181 128.289 120.500 -0.654 0.000 2.510 177 R HA 0.372 nan 4.340 nan 0.000 0.294 177 R C -2.199 173.418 176.300 -1.139 0.000 1.056 177 R CA -1.022 54.551 56.100 -0.878 0.000 0.918 177 R CB 3.551 33.636 30.300 -0.359 0.000 1.187 177 R HN 0.215 8.389 8.270 -0.161 0.000 0.437 178 C N 7.122 125.472 119.300 -1.583 0.000 2.653 178 C HA 0.148 nan 4.460 nan 0.000 0.421 178 C C -1.483 173.232 174.990 -0.459 0.000 1.334 178 C CA -2.141 56.276 59.018 -1.002 0.000 1.885 178 C CB -0.752 26.405 27.740 -0.972 0.000 2.645 178 C HN 0.708 7.914 8.230 -1.706 0.000 0.601 179 P HA -0.034 nan 4.420 nan 0.000 0.268 179 P C -1.865 175.380 177.300 -0.091 0.000 1.208 179 P CA 0.237 63.211 63.100 -0.209 0.000 0.777 179 P CB 0.575 32.257 31.700 -0.030 0.000 0.875 180 F N 0.474 120.484 119.950 0.100 0.000 2.456 180 F HA 0.066 nan 4.527 nan 0.000 0.358 180 F C 0.879 176.793 175.800 0.190 0.000 1.095 180 F CA -2.247 55.799 58.000 0.076 0.000 1.216 180 F CB -0.953 38.030 39.000 -0.029 0.000 1.125 180 F HN 0.272 8.289 8.300 -0.472 0.000 0.549 181 P HA -0.311 nan 4.420 nan 0.000 0.217 181 P C 0.298 177.750 177.300 0.253 0.000 1.151 181 P CA 2.681 65.936 63.100 0.258 0.000 0.849 181 P CB -0.272 31.492 31.700 0.107 0.000 0.787 182 D N -4.627 115.898 120.400 0.208 0.000 2.378 182 D HA -0.136 nan 4.640 nan 0.000 0.227 182 D C 0.354 176.761 176.300 0.179 0.000 1.012 182 D CA 0.885 54.982 54.000 0.161 0.000 0.905 182 D CB -1.243 39.620 40.800 0.106 0.000 0.895 182 D HN 0.412 8.889 8.370 0.206 0.016 0.532 183 Q N -2.738 117.204 119.800 0.237 0.000 2.063 183 Q HA 0.083 nan 4.340 nan 0.000 0.245 183 Q C -1.189 174.924 176.000 0.187 0.000 0.828 183 Q CA -1.194 54.715 55.803 0.177 0.000 1.089 183 Q CB 1.571 30.401 28.738 0.155 0.000 1.232 183 Q HN -0.093 8.143 8.270 0.302 0.215 0.445 184 W N 0.663 122.005 121.300 0.070 0.000 2.158 184 W HA -0.136 nan 4.660 nan 0.000 0.339 184 W C -1.132 175.424 176.519 0.062 0.000 1.294 184 W CA 1.660 59.051 57.345 0.077 0.000 1.231 184 W CB 0.817 30.329 29.460 0.087 0.000 1.143 184 W HN -0.424 8.007 8.180 0.418 0.000 0.571 185 I N 2.227 122.426 120.570 -0.618 0.000 3.650 185 I HA -0.027 nan 4.170 nan 0.000 0.261 185 I C -0.923 174.998 176.117 -0.327 0.000 1.154 185 I CA 0.421 61.515 61.300 -0.342 0.000 1.418 185 I CB 0.965 38.783 38.000 -0.304 0.000 1.539 185 I HN 0.012 7.404 8.210 -1.363 0.000 0.449 186 K N -2.541 117.509 120.400 -0.583 0.000 2.597 186 K HA 0.151 nan 4.320 nan 0.000 0.282 186 K C -2.363 174.236 176.600 -0.002 0.000 0.975 186 K CA -1.146 55.070 56.287 -0.120 0.000 0.867 186 K CB 2.734 35.227 32.500 -0.012 0.000 1.465 186 K HN -0.713 6.966 8.250 -0.953 0.000 0.417 187 D N 0.161 120.807 120.400 0.410 0.000 2.368 187 D HA 0.364 nan 4.640 nan 0.000 0.240 187 D C -1.553 174.986 176.300 0.398 0.000 1.169 187 D CA 0.575 54.876 54.000 0.502 0.000 0.906 187 D CB 0.457 41.448 40.800 0.319 0.000 1.187 187 D HN 0.157 8.760 8.370 0.388 0.000 0.435 188 F N -3.615 116.395 119.950 0.100 0.000 2.779 188 F HA 0.275 nan 4.527 nan 0.000 0.316 188 F C -2.647 173.138 175.800 -0.025 0.000 1.164 188 F CA -1.660 56.405 58.000 0.108 0.000 0.924 188 F CB 1.973 41.028 39.000 0.091 0.000 1.348 188 F HN -0.148 8.056 8.300 -0.160 0.000 0.467 189 Y N -1.800 118.560 120.300 0.100 0.000 2.446 189 Y HA 0.764 nan 4.550 nan 0.000 0.338 189 Y C -1.049 174.824 175.900 -0.046 0.000 1.055 189 Y CA -0.714 57.354 58.100 -0.053 0.000 1.101 189 Y CB 2.477 40.939 38.460 0.002 0.000 1.221 189 Y HN -0.134 8.512 8.280 0.609 0.000 0.460 190 I N -3.143 117.369 120.570 -0.096 0.000 2.828 190 I HA 0.681 nan 4.170 nan 0.000 0.302 190 I C -2.709 173.333 176.117 -0.124 0.000 1.101 190 I CA -4.073 57.097 61.300 -0.217 0.000 1.031 190 I CB 3.033 40.610 38.000 -0.705 0.000 1.231 190 I HN 0.628 8.744 8.210 -0.156 0.000 0.427 191 P HA -0.058 nan 4.420 nan 0.000 0.269 191 P C -1.762 175.522 177.300 -0.027 0.000 1.209 191 P CA -0.102 63.009 63.100 0.019 0.000 0.776 191 P CB 0.358 32.104 31.700 0.076 0.000 0.876 192 H N 4.709 123.754 119.070 -0.041 0.000 2.764 192 H HA -0.118 nan 4.556 nan 0.000 0.341 192 H C -0.973 174.303 175.328 -0.088 0.000 1.072 192 H CA 1.171 57.180 56.048 -0.065 0.000 1.444 192 H CB 0.904 30.646 29.762 -0.034 0.000 1.458 192 H HN 0.201 8.596 8.280 0.191 0.000 0.572 193 G N 3.363 111.790 108.800 -0.621 0.000 2.495 193 G HA2 0.063 nan 3.960 nan 0.000 0.294 193 G HA3 0.063 nan 3.960 nan 0.000 0.294 193 G C -2.830 171.869 174.900 -0.336 0.000 1.397 193 G CA -0.232 44.606 45.100 -0.436 0.000 0.790 193 G HN -0.205 7.707 8.290 -0.630 0.000 0.486 194 N N 0.484 119.090 118.700 -0.156 0.000 2.472 194 N HA 0.177 nan 4.740 nan 0.000 0.277 194 N C -0.170 175.463 175.510 0.205 0.000 1.081 194 N CA -0.387 52.643 53.050 -0.034 0.000 0.973 194 N CB 1.212 39.642 38.487 -0.095 0.000 1.105 194 N HN 0.142 8.447 8.380 -0.124 0.000 0.470 195 K N 4.687 125.284 120.400 0.329 0.000 2.142 195 K HA 0.027 nan 4.320 nan 0.000 0.250 195 K C -0.966 175.917 176.600 0.471 0.000 1.148 195 K CA -1.635 54.889 56.287 0.395 0.000 1.040 195 K CB -1.493 31.271 32.500 0.440 0.000 1.569 195 K HN 0.645 9.061 8.250 0.278 0.000 0.361 196 M N 5.160 124.982 119.600 0.369 0.000 2.227 196 M HA -0.017 nan 4.480 nan 0.000 0.349 196 M C -1.779 174.572 176.300 0.086 0.000 1.443 196 M CA 0.316 55.699 55.300 0.139 0.000 1.110 196 M CB 0.756 33.471 32.600 0.193 0.000 1.773 196 M HN 0.196 8.686 8.290 0.334 0.000 0.463 197 L N 6.843 128.081 121.223 0.025 0.000 2.397 197 L HA 0.068 nan 4.340 nan 0.000 0.271 197 L C -1.371 175.554 176.870 0.093 0.000 1.148 197 L CA -0.244 54.672 54.840 0.126 0.000 0.825 197 L CB 0.074 42.240 42.059 0.179 0.000 1.117 197 L HN 0.220 8.377 8.230 -0.121 0.000 0.456 198 Q N 2.686 122.531 119.800 0.075 0.000 2.400 198 Q HA 0.381 nan 4.340 nan 0.000 0.255 198 Q C -2.057 173.894 176.000 -0.082 0.000 1.008 198 Q CA -3.159 52.624 55.803 -0.034 0.000 0.841 198 Q CB 0.408 29.149 28.738 0.005 0.000 1.220 198 Q HN 0.429 8.762 8.270 0.104 0.000 0.474 199 P HA -0.066 nan 4.420 nan 0.000 0.272 199 P C -0.752 176.462 177.300 -0.144 0.000 1.223 199 P CA 0.116 63.002 63.100 -0.356 0.000 0.784 199 P CB 0.300 31.634 31.700 -0.610 0.000 0.923 200 F N -4.470 115.426 119.950 -0.090 0.000 2.914 200 F HA -0.525 nan 4.527 nan 0.000 0.304 200 F C -0.399 175.370 175.800 -0.053 0.000 0.712 200 F CA 1.097 59.049 58.000 -0.079 0.000 1.211 200 F CB -2.230 36.701 39.000 -0.115 0.000 1.515 200 F HN -0.207 7.984 8.300 -0.612 -0.259 0.350 201 A N -1.010 121.841 122.820 0.051 0.000 2.346 201 A HA 0.136 nan 4.320 nan 0.000 0.252 201 A C -2.076 175.526 177.584 0.029 0.000 1.089 201 A CA -0.914 51.147 52.037 0.041 0.000 0.797 201 A CB -0.086 18.929 19.000 0.025 0.000 1.047 201 A HN -0.646 7.444 8.150 -0.005 0.057 0.494 202 P HA -0.088 nan 4.420 nan 0.000 0.268 202 P C 0.721 178.003 177.300 -0.030 0.000 1.208 202 P CA 0.359 63.477 63.100 0.029 0.000 0.777 202 P CB 0.068 31.803 31.700 0.059 0.000 0.875 203 S N 3.544 119.196 115.700 -0.081 0.000 2.393 203 S HA -0.458 nan 4.470 nan 0.000 0.234 203 S C 0.427 174.649 174.600 -0.629 0.000 1.064 203 S CA 3.355 61.367 58.200 -0.313 0.000 1.088 203 S CB 0.162 63.200 63.200 -0.270 0.000 0.939 203 S HN 0.535 8.707 8.310 -0.026 0.123 0.448 204 Y N -4.681 115.666 120.300 0.079 0.000 2.696 204 Y HA 0.103 nan 4.550 nan 0.000 0.260 204 Y C -1.368 174.610 175.900 0.129 0.000 1.165 204 Y CA -1.422 56.752 58.100 0.123 0.000 1.189 204 Y CB -0.280 38.297 38.460 0.195 0.000 1.180 204 Y HN -0.468 7.830 8.280 0.054 0.014 0.538 205 S N 1.561 117.341 115.700 0.133 0.000 2.549 205 S HA -0.071 nan 4.470 nan 0.000 0.283 205 S C 0.184 174.857 174.600 0.122 0.000 1.320 205 S CA -0.290 57.986 58.200 0.127 0.000 1.058 205 S CB 1.160 64.405 63.200 0.075 0.000 0.882 205 S HN -0.619 7.556 8.310 0.045 0.162 0.498 206 A N 5.954 128.848 122.820 0.122 0.000 2.465 206 A HA 0.214 nan 4.320 nan 0.000 0.255 206 A C -0.788 176.755 177.584 -0.067 0.000 1.274 206 A CA -0.587 51.498 52.037 0.080 0.000 0.920 206 A CB 0.115 19.201 19.000 0.142 0.000 1.033 206 A HN 0.106 8.341 8.150 0.142 0.000 0.516 207 E N 0.391 120.562 120.200 -0.049 0.000 2.354 207 E HA 0.079 nan 4.350 nan 0.000 0.269 207 E C -0.813 175.761 176.600 -0.044 0.000 1.036 207 E CA 0.228 56.570 56.400 -0.097 0.000 0.876 207 E CB 1.176 30.859 29.700 -0.028 0.000 1.009 207 E HN -0.772 7.515 8.360 0.011 0.079 0.416 208 M N 0.952 120.519 119.600 -0.055 0.000 2.846 208 M HA 0.718 nan 4.480 nan 0.000 0.282 208 M C -1.858 174.506 176.300 0.107 0.000 1.266 208 M CA -1.305 54.026 55.300 0.052 0.000 0.766 208 M CB 4.175 36.835 32.600 0.100 0.000 1.739 208 M HN 0.798 9.009 8.290 -0.130 0.000 0.442 209 R N -2.868 117.712 120.500 0.133 0.000 2.480 209 R HA 0.741 nan 4.340 nan 0.000 0.306 209 R C -1.883 174.486 176.300 0.116 0.000 0.958 209 R CA -2.394 53.770 56.100 0.107 0.000 0.861 209 R CB 1.481 31.811 30.300 0.050 0.000 1.171 209 R HN 0.437 8.793 8.270 0.142 0.000 0.445 210 L N 5.048 126.315 121.223 0.073 0.000 2.278 210 L HA 0.430 nan 4.340 nan 0.000 0.287 210 L C -1.971 174.839 176.870 -0.100 0.000 1.072 210 L CA -0.906 53.930 54.840 -0.007 0.000 0.819 210 L CB 1.214 43.204 42.059 -0.116 0.000 1.176 210 L HN 0.765 8.939 8.230 0.077 0.102 0.435 211 L N 8.059 129.241 121.223 -0.068 0.000 2.287 211 L HA 0.536 nan 4.340 nan 0.000 0.287 211 L C -1.307 175.516 176.870 -0.080 0.000 1.022 211 L CA -0.902 53.866 54.840 -0.119 0.000 0.814 211 L CB 0.386 42.488 42.059 0.071 0.000 1.217 211 L HN 0.861 9.100 8.230 0.016 0.000 0.420 212 S N 3.769 119.413 115.700 -0.094 0.000 2.570 212 S HA 0.482 nan 4.470 nan 0.000 0.286 212 S C -1.778 172.646 174.600 -0.292 0.000 1.099 212 S CA -1.077 56.967 58.200 -0.260 0.000 0.913 212 S CB 3.242 66.184 63.200 -0.430 0.000 1.085 212 S HN 0.828 8.990 8.310 -0.070 0.106 0.480 213 I N 1.840 122.154 120.570 -0.427 0.000 2.447 213 I HA 0.291 nan 4.170 nan 0.000 0.287 213 I C -1.268 174.605 176.117 -0.406 0.000 1.023 213 I CA -0.624 60.514 61.300 -0.271 0.000 1.083 213 I CB 2.754 40.697 38.000 -0.096 0.000 1.245 213 I HN 0.221 8.183 8.210 -0.413 0.000 0.434 214 Y N 7.769 128.098 120.300 0.049 0.000 2.404 214 Y HA 0.095 nan 4.550 nan 0.000 0.344 214 Y C -0.212 175.707 175.900 0.033 0.000 0.970 214 Y CA -0.553 57.572 58.100 0.041 0.000 1.180 214 Y CB -0.069 38.410 38.460 0.032 0.000 1.138 214 Y HN 0.176 8.433 8.280 0.160 0.119 0.510 215 T N 6.165 120.796 114.554 0.129 0.000 2.928 215 T HA 0.252 nan 4.350 nan 0.000 0.284 215 T C 0.062 174.815 174.700 0.089 0.000 1.008 215 T CA -0.647 61.505 62.100 0.086 0.000 1.057 215 T CB 1.343 70.242 68.868 0.053 0.000 1.018 215 T HN 0.374 8.676 8.240 0.103 0.000 0.493 216 G N 2.552 111.389 108.800 0.062 0.000 2.578 216 G HA2 -0.333 nan 3.960 nan 0.000 0.275 216 G HA3 -0.333 nan 3.960 nan 0.000 0.275 216 G C -0.995 173.938 174.900 0.054 0.000 1.271 216 G CA 0.601 45.730 45.100 0.048 0.000 0.941 216 G HN 0.003 8.325 8.290 0.053 0.000 0.564 217 E N 0.649 120.873 120.200 0.039 0.000 2.558 217 E HA -0.004 nan 4.350 nan 0.000 0.205 217 E C -0.655 175.965 176.600 0.032 0.000 1.006 217 E CA -0.554 55.864 56.400 0.029 0.000 0.961 217 E CB 0.264 29.972 29.700 0.013 0.000 1.044 217 E HN 0.290 8.670 8.360 0.033 0.000 0.465 218 N N 1.338 120.071 118.700 0.054 0.000 2.495 218 N HA 0.038 nan 4.740 nan 0.000 0.280 218 N C -1.330 174.241 175.510 0.102 0.000 1.168 218 N CA 0.234 53.318 53.050 0.057 0.000 0.978 218 N CB 0.891 39.407 38.487 0.050 0.000 1.191 218 N HN -0.636 7.699 8.380 0.064 0.083 0.497 219 M N 1.253 120.904 119.600 0.085 0.000 2.090 219 M HA 0.031 nan 4.480 nan 0.000 0.277 219 M C -1.513 174.848 176.300 0.101 0.000 0.935 219 M CA -0.155 55.221 55.300 0.127 0.000 0.966 219 M CB 1.572 34.205 32.600 0.054 0.000 1.635 219 M HN -0.020 8.301 8.290 0.052 0.000 0.446 220 R N 7.369 127.946 120.500 0.127 0.000 2.297 220 R HA 0.277 nan 4.340 nan 0.000 0.308 220 R C -1.661 174.711 176.300 0.120 0.000 1.029 220 R CA -0.543 55.605 56.100 0.080 0.000 0.929 220 R CB 0.977 31.287 30.300 0.015 0.000 1.046 220 R HN 0.225 8.603 8.270 0.180 0.000 0.461 221 L N 2.990 124.279 121.223 0.110 0.000 2.286 221 L HA 0.744 nan 4.340 nan 0.000 0.265 221 L C -0.688 176.299 176.870 0.195 0.000 1.012 221 L CA -1.340 53.598 54.840 0.164 0.000 0.818 221 L CB 3.381 45.555 42.059 0.192 0.000 1.337 221 L HN 0.262 8.542 8.230 0.083 0.000 0.438 222 T N -2.189 112.460 114.554 0.158 0.000 2.971 222 T HA 0.342 nan 4.350 nan 0.000 0.304 222 T C -1.347 173.171 174.700 -0.304 0.000 1.038 222 T CA -1.272 60.834 62.100 0.009 0.000 1.007 222 T CB 2.559 71.421 68.868 -0.011 0.000 1.055 222 T HN 0.524 8.835 8.240 0.119 0.000 0.451 223 R N 4.380 124.518 120.500 -0.602 0.000 2.490 223 R HA 0.535 nan 4.340 nan 0.000 0.280 223 R C -1.085 174.890 176.300 -0.541 0.000 1.077 223 R CA 0.553 56.007 56.100 -1.076 0.000 1.065 223 R CB 0.973 30.734 30.300 -0.899 0.000 1.003 223 R HN 0.309 8.384 8.270 -0.325 0.000 0.470 224 V N 7.293 126.876 119.914 -0.553 0.000 2.444 224 V HA 0.486 nan 4.120 nan 0.000 0.294 224 V C -1.811 174.274 176.094 -0.015 0.000 1.022 224 V CA -2.259 59.860 62.300 -0.301 0.000 0.850 224 V CB 2.920 34.481 31.823 -0.437 0.000 0.992 224 V HN 0.788 8.463 8.190 -0.697 0.096 0.426 225 T N 4.102 118.624 114.554 -0.053 0.000 2.948 225 T HA 0.601 nan 4.350 nan 0.000 0.285 225 T C -0.004 174.208 174.700 -0.812 0.000 1.019 225 T CA -1.818 60.171 62.100 -0.184 0.000 1.013 225 T CB 2.906 71.671 68.868 -0.170 0.000 1.117 225 T HN 0.219 8.735 8.240 -0.088 -0.329 0.533 226 K N 1.080 120.662 120.400 -1.363 0.000 2.147 226 K HA -0.402 nan 4.320 nan 0.000 0.205 226 K C 1.730 177.947 176.600 -0.638 0.000 1.049 226 K CA 4.081 59.423 56.287 -1.575 0.000 0.936 226 K CB -0.162 31.579 32.500 -1.265 0.000 0.722 226 K HN 0.539 8.201 8.250 -0.979 0.000 0.446 227 S N -3.032 112.428 115.700 -0.401 0.000 2.402 227 S HA -0.219 nan 4.470 nan 0.000 0.229 227 S C 1.933 176.446 174.600 -0.146 0.000 1.021 227 S CA 3.191 61.266 58.200 -0.208 0.000 0.974 227 S CB -0.786 62.326 63.200 -0.148 0.000 0.800 227 S HN 0.056 8.115 8.310 -0.400 0.011 0.484 228 D N 3.064 123.372 120.400 -0.153 0.000 2.117 228 D HA -0.225 nan 4.640 nan 0.000 0.198 228 D C 1.769 178.122 176.300 0.088 0.000 0.982 228 D CA 2.980 56.955 54.000 -0.042 0.000 0.828 228 D CB -0.317 40.500 40.800 0.028 0.000 0.967 228 D HN -0.651 7.463 8.370 -0.228 0.119 0.464 229 A N 0.129 122.970 122.820 0.035 0.000 1.908 229 A HA -0.274 nan 4.320 nan 0.000 0.218 229 A C 2.277 179.950 177.584 0.149 0.000 1.181 229 A CA 3.316 55.454 52.037 0.169 0.000 0.627 229 A CB -0.617 18.422 19.000 0.065 0.000 0.818 229 A HN 0.052 7.998 8.150 -0.208 0.080 0.445 230 V N -0.792 119.139 119.914 0.028 0.000 2.343 230 V HA -0.537 nan 4.120 nan 0.000 0.247 230 V C 1.776 177.920 176.094 0.083 0.000 1.051 230 V CA 4.849 67.177 62.300 0.047 0.000 1.036 230 V CB -1.052 30.764 31.823 -0.012 0.000 0.654 230 V HN 0.177 8.250 8.190 -0.072 0.074 0.451 231 N N -0.310 118.422 118.700 0.053 0.000 2.120 231 N HA -0.366 nan 4.740 nan 0.000 0.188 231 N C 1.836 177.456 175.510 0.183 0.000 1.024 231 N CA 3.752 56.837 53.050 0.059 0.000 0.852 231 N CB 0.344 38.820 38.487 -0.019 0.000 1.003 231 N HN -0.584 7.728 8.380 0.014 0.076 0.424 232 Y N -0.416 120.006 120.300 0.202 0.000 2.128 232 Y HA -0.443 nan 4.550 nan 0.000 0.284 232 Y C 2.055 178.074 175.900 0.199 0.000 1.154 232 Y CA 3.893 62.083 58.100 0.150 0.000 1.149 232 Y CB -0.262 38.129 38.460 -0.116 0.000 0.976 232 Y HN 0.276 8.650 8.280 0.157 0.000 0.505 233 E N -1.179 119.218 120.200 0.327 0.000 2.038 233 E HA -0.484 nan 4.350 nan 0.000 0.195 233 E C 2.543 179.310 176.600 0.279 0.000 1.000 233 E CA 3.527 60.078 56.400 0.252 0.000 0.803 233 E CB -0.255 29.544 29.700 0.166 0.000 0.750 233 E HN -0.186 8.360 8.360 0.310 0.000 0.448 234 K N -1.836 118.710 120.400 0.243 0.000 2.062 234 K HA -0.255 nan 4.320 nan 0.000 0.205 234 K C 2.856 179.621 176.600 0.276 0.000 1.051 234 K CA 3.070 59.505 56.287 0.247 0.000 0.941 234 K CB -0.000 32.587 32.500 0.145 0.000 0.719 234 K HN -0.470 7.902 8.250 0.203 0.000 0.440 235 K N -0.328 120.217 120.400 0.242 0.000 2.057 235 K HA -0.227 nan 4.320 nan 0.000 0.206 235 K C 2.603 179.367 176.600 0.274 0.000 1.050 235 K CA 2.568 58.964 56.287 0.182 0.000 0.935 235 K CB -0.244 32.265 32.500 0.015 0.000 0.715 235 K HN -0.160 8.242 8.250 0.252 0.000 0.439 236 M N -1.353 118.470 119.600 0.371 0.000 2.175 236 M HA -0.220 nan 4.480 nan 0.000 0.264 236 M C 2.337 178.799 176.300 0.270 0.000 1.063 236 M CA 1.790 57.275 55.300 0.307 0.000 1.119 236 M CB -1.095 31.690 32.600 0.308 0.000 1.377 236 M HN 0.190 8.742 8.290 0.436 0.000 0.415 237 Y N 0.806 121.248 120.300 0.238 0.000 2.242 237 Y HA -0.440 nan 4.550 nan 0.000 0.291 237 Y C 1.612 177.637 175.900 0.209 0.000 1.137 237 Y CA 4.363 62.625 58.100 0.270 0.000 1.181 237 Y CB -0.185 38.460 38.460 0.308 0.000 0.989 237 Y HN 0.012 8.570 8.280 0.464 0.000 0.527 238 Y N 0.363 120.708 120.300 0.075 0.000 2.114 238 Y HA -0.477 nan 4.550 nan 0.000 0.284 238 Y C 1.455 177.303 175.900 -0.087 0.000 1.143 238 Y CA 3.107 61.189 58.100 -0.029 0.000 1.135 238 Y CB -0.214 38.247 38.460 0.003 0.000 0.980 238 Y HN -0.300 8.220 8.280 0.399 0.000 0.499 239 L N -1.188 119.833 121.223 -0.337 0.000 2.013 239 L HA -0.551 nan 4.340 nan 0.000 0.212 239 L C 1.589 178.243 176.870 -0.360 0.000 1.073 239 L CA 3.615 58.227 54.840 -0.380 0.000 0.753 239 L CB -0.356 41.638 42.059 -0.108 0.000 0.890 239 L HN 0.064 8.288 8.230 -0.009 0.000 0.432 240 N N -0.929 117.620 118.700 -0.252 0.000 2.080 240 N HA -0.255 nan 4.740 nan 0.000 0.189 240 N C 1.850 177.142 175.510 -0.363 0.000 1.036 240 N CA 2.803 55.673 53.050 -0.299 0.000 0.846 240 N CB -0.474 37.882 38.487 -0.218 0.000 1.015 240 N HN -0.133 8.157 8.380 -0.149 0.000 0.423 241 K N -0.548 119.637 120.400 -0.358 0.000 2.062 241 K HA -0.124 nan 4.320 nan 0.000 0.205 241 K C 1.391 177.845 176.600 -0.243 0.000 1.051 241 K CA 1.911 58.035 56.287 -0.272 0.000 0.941 241 K CB 0.441 32.626 32.500 -0.525 0.000 0.719 241 K HN -0.141 7.740 8.250 -0.437 0.107 0.440 242 I N -3.917 116.451 120.570 -0.337 0.000 2.726 242 I HA -0.030 nan 4.170 nan 0.000 0.243 242 I C 2.260 178.152 176.117 -0.375 0.000 1.082 242 I CA 0.703 61.820 61.300 -0.305 0.000 1.447 242 I CB 0.344 38.175 38.000 -0.281 0.000 1.250 242 I HN -0.286 7.662 8.210 -0.437 0.000 0.453 243 V N 1.478 121.047 119.914 -0.575 0.000 2.220 243 V HA -0.446 nan 4.120 nan 0.000 0.246 243 V C 2.264 177.934 176.094 -0.707 0.000 1.049 243 V CA 4.625 66.532 62.300 -0.654 0.000 1.003 243 V CB -1.008 30.365 31.823 -0.750 0.000 0.634 243 V HN -0.652 7.086 8.190 -0.754 0.000 0.444 244 R N -3.719 116.421 120.500 -0.600 0.000 2.303 244 R HA -0.336 nan 4.340 nan 0.000 0.225 244 R C 1.594 177.797 176.300 -0.162 0.000 1.114 244 R CA 2.843 58.742 56.100 -0.335 0.000 1.007 244 R CB -0.513 29.663 30.300 -0.207 0.000 0.861 244 R HN 0.317 8.264 8.270 -0.539 0.000 0.471 245 N N -3.537 115.046 118.700 -0.194 0.000 2.322 245 N HA 0.014 nan 4.740 nan 0.000 0.194 245 N C -0.288 175.181 175.510 -0.068 0.000 1.126 245 N CA 0.158 53.147 53.050 -0.102 0.000 0.845 245 N CB 0.228 38.655 38.487 -0.100 0.000 0.976 245 N HN -0.705 7.350 8.380 -0.270 0.163 0.475 246 K N -0.173 120.177 120.400 -0.082 0.000 2.144 246 K HA 0.225 nan 4.320 nan 0.000 0.270 246 K C -1.363 175.248 176.600 0.019 0.000 1.005 246 K CA -1.615 54.644 56.287 -0.047 0.000 0.932 246 K CB 1.127 33.572 32.500 -0.093 0.000 1.021 246 K HN -0.271 7.716 8.250 -0.139 0.179 0.462 247 V N 2.828 122.741 119.914 -0.002 0.000 2.294 247 V HA 0.322 nan 4.120 nan 0.000 0.272 247 V C -0.629 175.445 176.094 -0.034 0.000 1.027 247 V CA -0.828 61.480 62.300 0.014 0.000 0.823 247 V CB 0.505 32.336 31.823 0.013 0.000 1.030 247 V HN 0.448 8.625 8.190 -0.022 0.000 0.457 248 V N 8.888 128.756 119.914 -0.076 0.000 2.266 248 V HA 0.082 nan 4.120 nan 0.000 0.240 248 V C 1.401 177.440 176.094 -0.091 0.000 1.225 248 V CA 0.475 62.642 62.300 -0.220 0.000 1.237 248 V CB -2.587 28.845 31.823 -0.652 0.000 1.343 248 V HN 0.328 8.499 8.190 -0.032 0.000 0.496 249 V N 3.556 123.430 119.914 -0.066 0.000 2.688 249 V HA -0.302 nan 4.120 nan 0.000 0.256 249 V C 0.352 176.433 176.094 -0.020 0.000 1.084 249 V CA 2.851 65.135 62.300 -0.028 0.000 1.103 249 V CB -0.874 30.932 31.823 -0.029 0.000 0.688 249 V HN 0.112 8.230 8.190 -0.079 0.024 0.480 250 N N -2.449 116.224 118.700 -0.045 0.000 2.398 250 N HA -0.109 nan 4.740 nan 0.000 0.188 250 N C -0.405 175.137 175.510 0.052 0.000 1.122 250 N CA 0.349 53.390 53.050 -0.014 0.000 0.866 250 N CB 0.648 39.117 38.487 -0.031 0.000 0.970 250 N HN -0.472 7.805 8.380 -0.095 0.046 0.462 251 F N 3.050 122.908 119.950 -0.153 0.000 2.423 251 F HA 0.023 nan 4.527 nan 0.000 0.356 251 F C -1.693 174.099 175.800 -0.012 0.000 1.170 251 F CA -1.725 56.213 58.000 -0.103 0.000 1.163 251 F CB 0.311 39.211 39.000 -0.167 0.000 1.318 251 F HN -0.188 7.973 8.300 0.090 0.193 0.569 252 D N 9.672 129.993 120.400 -0.131 0.000 2.402 252 D HA -0.046 nan 4.640 nan 0.000 0.235 252 D C -2.030 174.060 176.300 -0.349 0.000 1.226 252 D CA -0.154 53.735 54.000 -0.185 0.000 0.918 252 D CB -0.280 40.469 40.800 -0.085 0.000 1.043 252 D HN 0.011 8.370 8.370 -0.019 0.000 0.506 253 Y N 4.593 124.509 120.300 -0.641 0.000 2.592 253 Y HA 0.204 nan 4.550 nan 0.000 0.334 253 Y C -2.005 173.662 175.900 -0.389 0.000 1.136 253 Y CA -1.919 55.775 58.100 -0.677 0.000 1.042 253 Y CB 1.836 39.393 38.460 -1.506 0.000 1.325 253 Y HN -0.699 7.382 8.280 -0.332 0.000 0.457 254 P HA -0.213 nan 4.420 nan 0.000 0.219 254 P C -1.930 175.200 177.300 -0.284 0.000 1.144 254 P CA 1.365 64.189 63.100 -0.460 0.000 0.806 254 P CB 0.399 31.757 31.700 -0.570 0.000 0.771 255 N N -3.499 115.109 118.700 -0.152 0.000 2.430 255 N HA 0.096 nan 4.740 nan 0.000 0.290 255 N C -1.024 174.617 175.510 0.219 0.000 1.063 255 N CA -0.509 52.473 53.050 -0.112 0.000 0.883 255 N CB 1.190 39.314 38.487 -0.605 0.000 1.465 255 N HN -0.272 8.064 8.380 -0.015 0.034 0.493 256 Q N 1.656 121.565 119.800 0.183 0.000 2.319 256 Q HA -0.032 nan 4.340 nan 0.000 0.202 256 Q C -0.816 175.362 176.000 0.296 0.000 0.896 256 Q CA 0.363 56.387 55.803 0.369 0.000 0.942 256 Q CB 0.628 29.477 28.738 0.184 0.000 1.083 256 Q HN 0.409 8.714 8.270 0.057 0.000 0.510 257 E N 0.074 120.429 120.200 0.258 0.000 2.437 257 E HA -0.203 nan 4.350 nan 0.000 0.263 257 E C 0.403 177.170 176.600 0.278 0.000 1.030 257 E CA 1.238 57.795 56.400 0.262 0.000 0.934 257 E CB 0.018 29.922 29.700 0.340 0.000 0.943 257 E HN -0.351 8.074 8.360 0.191 0.050 0.444 258 Y N 6.427 126.764 120.300 0.062 0.000 2.069 258 Y HA -0.561 nan 4.550 nan 0.000 0.278 258 Y C 1.357 177.274 175.900 0.028 0.000 1.175 258 Y CA 4.778 62.889 58.100 0.018 0.000 1.134 258 Y CB 0.206 38.627 38.460 -0.064 0.000 0.965 258 Y HN 0.277 8.709 8.280 0.253 0.000 0.498 259 D N -2.014 118.370 120.400 -0.026 0.000 2.190 259 D HA -0.373 nan 4.640 nan 0.000 0.200 259 D C 2.453 178.499 176.300 -0.425 0.000 0.992 259 D CA 3.578 57.321 54.000 -0.429 0.000 0.854 259 D CB -0.740 39.483 40.800 -0.962 0.000 0.936 259 D HN 0.370 8.805 8.370 0.108 0.000 0.462 260 Y N -0.752 119.533 120.300 -0.024 0.000 2.337 260 Y HA -0.291 nan 4.550 nan 0.000 0.293 260 Y C 1.984 177.920 175.900 0.060 0.000 1.123 260 Y CA 3.281 61.514 58.100 0.222 0.000 1.201 260 Y CB 0.005 38.735 38.460 0.450 0.000 1.011 260 Y HN -0.551 7.916 8.280 0.351 0.023 0.545 261 F N 1.014 120.781 119.950 -0.305 0.000 2.146 261 F HA -0.443 nan 4.527 nan 0.000 0.298 261 F C 1.331 176.855 175.800 -0.459 0.000 1.096 261 F CA 2.881 60.275 58.000 -1.011 0.000 1.275 261 F CB -0.030 38.305 39.000 -1.108 0.000 1.008 261 F HN -0.319 7.949 8.300 0.088 0.085 0.480 262 H N -0.107 118.546 119.070 -0.695 0.000 2.326 262 H HA -0.409 nan 4.556 nan 0.000 0.301 262 H C 2.279 177.416 175.328 -0.319 0.000 1.081 262 H CA 2.664 58.312 56.048 -0.667 0.000 1.334 262 H CB 0.721 30.076 29.762 -0.678 0.000 1.385 262 H HN 0.294 8.200 8.280 -0.449 0.105 0.504 263 M N -0.565 118.935 119.600 -0.167 0.000 2.108 263 M HA -0.529 nan 4.480 nan 0.000 0.261 263 M C 1.246 177.547 176.300 0.001 0.000 1.066 263 M CA 3.743 59.000 55.300 -0.071 0.000 1.107 263 M CB -0.108 32.571 32.600 0.131 0.000 1.356 263 M HN 0.125 8.186 8.290 -0.178 0.122 0.406 264 Y N -0.067 120.176 120.300 -0.095 0.000 2.114 264 Y HA -0.512 nan 4.550 nan 0.000 0.282 264 Y C 1.308 177.113 175.900 -0.157 0.000 1.165 264 Y CA 4.612 62.637 58.100 -0.125 0.000 1.148 264 Y CB -0.167 38.231 38.460 -0.103 0.000 0.972 264 Y HN -0.038 8.205 8.280 0.126 0.113 0.504 265 F N -5.043 114.851 119.950 -0.093 0.000 2.293 265 F HA -0.313 nan 4.527 nan 0.000 0.300 265 F C 1.174 176.904 175.800 -0.117 0.000 1.086 265 F CA 3.404 61.329 58.000 -0.124 0.000 1.375 265 F CB -0.402 38.464 39.000 -0.224 0.000 1.045 265 F HN -0.768 7.733 8.300 0.346 0.006 0.516 266 M N -2.232 117.349 119.600 -0.032 0.000 2.248 266 M HA -0.230 nan 4.480 nan 0.000 0.265 266 M C 2.169 178.512 176.300 0.072 0.000 1.079 266 M CA 3.350 58.617 55.300 -0.054 0.000 1.150 266 M CB 0.379 32.814 32.600 -0.274 0.000 1.366 266 M HN -0.712 7.428 8.290 -0.046 0.123 0.433 267 L N -1.704 119.485 121.223 -0.057 0.000 2.275 267 L HA -0.290 nan 4.340 nan 0.000 0.215 267 L C 2.258 179.021 176.870 -0.179 0.000 1.119 267 L CA 2.503 57.288 54.840 -0.091 0.000 0.790 267 L CB -0.778 41.212 42.059 -0.115 0.000 0.919 267 L HN 0.378 8.554 8.230 -0.090 0.000 0.443 268 R N -1.884 118.445 120.500 -0.285 0.000 2.285 268 R HA -0.178 nan 4.340 nan 0.000 0.213 268 R C 1.345 177.522 176.300 -0.205 0.000 1.068 268 R CA 2.566 58.468 56.100 -0.331 0.000 1.004 268 R CB -0.782 29.230 30.300 -0.480 0.000 0.873 268 R HN -0.144 7.917 8.270 -0.304 0.026 0.467 269 T N -4.757 109.731 114.554 -0.110 0.000 3.081 269 T HA 0.122 nan 4.350 nan 0.000 0.250 269 T C -0.212 174.267 174.700 -0.368 0.000 1.100 269 T CA 0.029 62.039 62.100 -0.149 0.000 1.038 269 T CB -0.009 68.886 68.868 0.045 0.000 0.962 269 T HN -0.478 7.596 8.240 -0.027 0.149 0.516 270 V N 3.852 123.622 119.914 -0.240 0.000 2.614 270 V HA 0.095 nan 4.120 nan 0.000 0.291 270 V C -0.910 175.033 176.094 -0.251 0.000 1.049 270 V CA 0.498 62.691 62.300 -0.178 0.000 1.038 270 V CB 0.295 32.094 31.823 -0.040 0.000 0.980 270 V HN -0.642 7.273 8.190 -0.156 0.181 0.481 271 Y N 3.713 124.125 120.300 0.187 0.000 2.308 271 Y HA 0.204 nan 4.550 nan 0.000 0.329 271 Y C -0.321 175.676 175.900 0.162 0.000 1.111 271 Y CA -0.056 58.134 58.100 0.149 0.000 1.179 271 Y CB 0.837 39.372 38.460 0.124 0.000 1.201 271 Y HN 0.061 8.511 8.280 0.283 0.000 0.483 272 C N 2.240 121.690 119.300 0.250 0.000 2.667 272 C HA 0.293 nan 4.460 nan 0.000 0.323 272 C C 0.341 175.387 174.990 0.094 0.000 1.214 272 C CA -2.164 56.968 59.018 0.191 0.000 1.721 272 C CB 1.927 29.836 27.740 0.281 0.000 2.275 272 C HN 0.348 8.721 8.230 0.237 0.000 0.491 273 N N 0.841 119.552 118.700 0.019 0.000 2.207 273 N HA -0.052 nan 4.740 nan 0.000 0.182 273 N C 0.059 175.513 175.510 -0.093 0.000 1.020 273 N CA 1.229 54.259 53.050 -0.034 0.000 0.858 273 N CB 0.273 38.730 38.487 -0.049 0.000 0.991 273 N HN 0.117 8.512 8.380 0.025 0.000 0.427 274 K N 1.997 122.290 120.400 -0.178 0.000 2.401 274 K HA -0.036 nan 4.320 nan 0.000 0.278 274 K C -0.728 175.561 176.600 -0.518 0.000 1.018 274 K CA 0.196 56.226 56.287 -0.429 0.000 0.981 274 K CB 0.719 32.792 32.500 -0.711 0.000 0.933 274 K HN -0.512 7.663 8.250 -0.125 0.000 0.477 275 T N 4.148 118.404 114.554 -0.496 0.000 2.837 275 T HA 0.206 nan 4.350 nan 0.000 0.285 275 T C -0.632 173.763 174.700 -0.509 0.000 0.984 275 T CA 0.078 61.988 62.100 -0.317 0.000 1.049 275 T CB 0.658 69.435 68.868 -0.153 0.000 0.947 275 T HN 0.088 8.068 8.240 -0.432 0.000 0.472 276 F N 4.549 124.462 119.950 -0.063 0.000 2.561 276 F HA 0.489 nan 4.527 nan 0.000 0.321 276 F C -0.619 175.170 175.800 -0.018 0.000 1.065 276 F CA -3.144 54.828 58.000 -0.048 0.000 0.934 276 F CB 0.628 39.598 39.000 -0.049 0.000 1.215 276 F HN -0.057 8.364 8.300 0.202 0.000 0.471 277 P HA 0.014 nan 4.420 nan 0.000 0.225 277 P C -1.090 176.274 177.300 0.107 0.000 1.156 277 P CA 1.122 64.286 63.100 0.107 0.000 0.787 277 P CB 0.488 32.239 31.700 0.085 0.000 0.802 278 T N -6.943 107.690 114.554 0.132 0.000 2.868 278 T HA 0.082 nan 4.350 nan 0.000 0.306 278 T C 0.494 175.229 174.700 0.059 0.000 1.224 278 T CA -1.209 60.947 62.100 0.093 0.000 1.012 278 T CB 3.242 72.164 68.868 0.090 0.000 1.221 278 T HN -0.591 7.731 8.240 0.184 0.029 0.499 279 T N 3.057 117.630 114.554 0.031 0.000 2.759 279 T HA -0.261 nan 4.350 nan 0.000 0.269 279 T C 1.583 176.248 174.700 -0.058 0.000 1.042 279 T CA 3.824 65.891 62.100 -0.055 0.000 1.140 279 T CB -0.133 68.705 68.868 -0.050 0.000 0.864 279 T HN 0.326 8.596 8.240 0.050 0.000 0.455 280 K N 1.520 121.995 120.400 0.126 0.000 2.063 280 K HA -0.352 nan 4.320 nan 0.000 0.208 280 K C 1.648 178.324 176.600 0.127 0.000 1.048 280 K CA 3.042 59.488 56.287 0.264 0.000 0.928 280 K CB -0.394 32.259 32.500 0.255 0.000 0.713 280 K HN 0.073 8.406 8.250 0.148 0.006 0.442 281 A N -1.954 120.885 122.820 0.031 0.000 1.930 281 A HA -0.212 nan 4.320 nan 0.000 0.217 281 A C 1.919 179.260 177.584 -0.405 0.000 1.175 281 A CA 3.041 55.067 52.037 -0.018 0.000 0.627 281 A CB -0.799 18.283 19.000 0.137 0.000 0.815 281 A HN -0.311 7.751 8.150 0.049 0.117 0.443 282 K N -0.764 119.207 120.400 -0.715 0.000 2.002 282 K HA -0.294 nan 4.320 nan 0.000 0.209 282 K C 2.084 178.392 176.600 -0.486 0.000 1.048 282 K CA 3.294 58.838 56.287 -1.238 0.000 0.930 282 K CB 0.133 32.186 32.500 -0.746 0.000 0.714 282 K HN -0.604 7.320 8.250 -0.401 0.085 0.438 283 V N 0.234 119.974 119.914 -0.289 0.000 2.255 283 V HA -0.420 nan 4.120 nan 0.000 0.247 283 V C 2.105 178.239 176.094 0.067 0.000 1.051 283 V CA 4.530 66.739 62.300 -0.151 0.000 1.018 283 V CB -0.759 30.856 31.823 -0.347 0.000 0.641 283 V HN 0.103 8.100 8.190 -0.321 0.000 0.445 284 L N -1.744 119.577 121.223 0.163 0.000 2.081 284 L HA -0.463 nan 4.340 nan 0.000 0.212 284 L C 2.003 178.926 176.870 0.089 0.000 1.080 284 L CA 3.273 58.210 54.840 0.161 0.000 0.754 284 L CB -0.309 41.798 42.059 0.080 0.000 0.893 284 L HN -0.099 8.222 8.230 0.150 0.000 0.433 285 F N -0.075 119.833 119.950 -0.071 0.000 2.084 285 F HA -0.389 nan 4.527 nan 0.000 0.296 285 F C 1.440 177.260 175.800 0.034 0.000 1.111 285 F CA 3.981 61.976 58.000 -0.008 0.000 1.224 285 F CB 0.209 39.191 39.000 -0.029 0.000 0.991 285 F HN -0.624 7.630 8.300 0.092 0.102 0.471 286 L N -1.433 119.906 121.223 0.193 0.000 2.042 286 L HA -0.546 nan 4.340 nan 0.000 0.210 286 L C 2.050 178.935 176.870 0.024 0.000 1.076 286 L CA 3.495 58.416 54.840 0.136 0.000 0.749 286 L CB -0.469 41.661 42.059 0.118 0.000 0.893 286 L HN 0.442 8.787 8.230 0.191 0.000 0.432 287 Q N -1.154 118.662 119.800 0.026 0.000 2.050 287 Q HA -0.439 nan 4.340 nan 0.000 0.202 287 Q C 2.119 178.091 176.000 -0.045 0.000 0.980 287 Q CA 3.752 59.562 55.803 0.012 0.000 0.840 287 Q CB -0.163 28.593 28.738 0.029 0.000 0.898 287 Q HN 0.401 8.702 8.270 0.051 0.000 0.424 288 Q N 0.023 119.765 119.800 -0.098 0.000 2.030 288 Q HA -0.330 nan 4.340 nan 0.000 0.204 288 Q C 2.270 178.232 176.000 -0.064 0.000 0.986 288 Q CA 3.172 58.911 55.803 -0.106 0.000 0.843 288 Q CB -0.622 28.028 28.738 -0.147 0.000 0.904 288 Q HN -0.158 8.063 8.270 -0.081 0.000 0.420 289 S N 0.443 116.044 115.700 -0.166 0.000 2.359 289 S HA -0.293 nan 4.470 nan 0.000 0.224 289 S C 2.417 177.039 174.600 0.037 0.000 1.035 289 S CA 3.755 61.906 58.200 -0.081 0.000 1.018 289 S CB -0.218 62.904 63.200 -0.129 0.000 0.876 289 S HN -0.229 7.917 8.310 -0.272 0.000 0.448 290 I N 1.942 122.474 120.570 -0.063 0.000 2.179 290 I HA -0.501 nan 4.170 nan 0.000 0.242 290 I C 1.784 177.920 176.117 0.031 0.000 1.088 290 I CA 4.158 65.316 61.300 -0.236 0.000 1.357 290 I CB -0.008 37.862 38.000 -0.217 0.000 1.051 290 I HN 0.138 8.217 8.210 -0.040 0.107 0.409 291 F N -1.362 118.521 119.950 -0.112 0.000 2.171 291 F HA -0.362 nan 4.527 nan 0.000 0.300 291 F C 2.181 177.957 175.800 -0.040 0.000 1.090 291 F CA 3.525 61.486 58.000 -0.066 0.000 1.293 291 F CB -0.760 38.222 39.000 -0.031 0.000 1.013 291 F HN 0.194 8.654 8.300 0.446 0.107 0.486 292 R N -0.107 120.488 120.500 0.158 0.000 2.073 292 R HA -0.370 nan 4.340 nan 0.000 0.234 292 R C 2.802 179.122 176.300 0.033 0.000 1.134 292 R CA 3.504 59.652 56.100 0.079 0.000 0.952 292 R CB -0.369 29.970 30.300 0.064 0.000 0.850 292 R HN 0.252 8.515 8.270 0.164 0.106 0.433 293 F N 1.358 121.285 119.950 -0.038 0.000 2.095 293 F HA -0.291 nan 4.527 nan 0.000 0.298 293 F C 0.938 176.652 175.800 -0.143 0.000 1.104 293 F CA 3.216 61.188 58.000 -0.047 0.000 1.232 293 F CB 0.350 39.365 39.000 0.024 0.000 0.987 293 F HN -0.323 8.109 8.300 0.220 0.000 0.475 294 L N -3.506 117.633 121.223 -0.140 0.000 2.610 294 L HA -0.137 nan 4.340 nan 0.000 0.232 294 L C 0.027 176.584 176.870 -0.520 0.000 1.149 294 L CA 0.134 54.759 54.840 -0.358 0.000 0.872 294 L CB 0.092 42.011 42.059 -0.234 0.000 0.992 294 L HN -0.333 7.905 8.230 0.012 0.000 0.447 295 N N -2.021 116.502 118.700 -0.294 0.000 2.780 295 N HA -0.395 nan 4.740 nan 0.000 0.248 295 N C -0.615 174.918 175.510 0.038 0.000 1.102 295 N CA 0.598 53.553 53.050 -0.159 0.000 0.697 295 N CB -0.576 37.757 38.487 -0.257 0.000 1.028 295 N HN -0.530 7.531 8.380 -0.210 0.193 0.554 296 I N -0.274 120.303 120.570 0.012 0.000 2.336 296 I HA 0.330 nan 4.170 nan 0.000 0.292 296 I C -1.647 174.580 176.117 0.183 0.000 0.991 296 I CA -2.801 58.525 61.300 0.043 0.000 1.227 296 I CB 0.575 38.364 38.000 -0.352 0.000 1.366 296 I HN -0.108 8.075 8.210 -0.044 0.000 0.466 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.202 63.100 0.170 0.000 0.800 297 P CB 0.000 31.773 31.700 0.121 0.000 0.726