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 1eam_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVVSLDKPF MYFEEIDNEL DYEPXXXXXX 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 NYAKKMYYLN 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 -0.007 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 D N 6.912 127.306 120.400 -0.009 0.000 2.671 2 D HA 0.167 nan 4.640 nan 0.000 0.228 2 D C -0.901 175.385 176.300 -0.023 0.000 1.102 2 D CA -0.757 53.232 54.000 -0.018 0.000 1.044 2 D CB -0.571 40.214 40.800 -0.025 0.000 1.113 2 D HN 0.313 8.680 8.370 -0.006 0.000 0.480 3 V N -1.435 118.466 119.914 -0.022 0.000 2.732 3 V HA 0.686 nan 4.120 nan 0.000 0.297 3 V C -1.480 174.591 176.094 -0.039 0.000 1.060 3 V CA -1.106 61.177 62.300 -0.028 0.000 1.038 3 V CB 0.680 32.489 31.823 -0.024 0.000 1.003 3 V HN -0.513 7.630 8.190 -0.018 0.036 0.481 4 V N 4.084 123.965 119.914 -0.055 0.000 3.264 4 V HA 0.382 nan 4.120 nan 0.000 0.294 4 V C -2.470 173.566 176.094 -0.096 0.000 1.429 4 V CA -0.581 61.678 62.300 -0.068 0.000 1.053 4 V CB 4.478 36.255 31.823 -0.078 0.000 1.128 4 V HN 0.731 8.887 8.190 -0.058 0.000 0.452 5 S N 1.807 117.452 115.700 -0.091 0.000 2.478 5 S HA 0.508 nan 4.470 nan 0.000 0.312 5 S C -1.768 172.760 174.600 -0.119 0.000 1.094 5 S CA -0.890 57.246 58.200 -0.106 0.000 1.081 5 S CB 1.139 64.304 63.200 -0.059 0.000 1.007 5 S HN 0.119 8.386 8.310 -0.072 0.000 0.475 6 L N 3.823 124.937 121.223 -0.181 0.000 2.388 6 L HA 0.180 nan 4.340 nan 0.000 0.264 6 L C -0.679 176.191 176.870 -0.000 0.000 0.998 6 L CA -0.195 54.574 54.840 -0.119 0.000 0.817 6 L CB 3.785 45.750 42.059 -0.156 0.000 1.338 6 L HN 0.164 8.241 8.230 -0.254 0.000 0.414 7 D N 1.000 121.432 120.400 0.054 0.000 2.144 7 D HA -0.047 nan 4.640 nan 0.000 0.207 7 D C -1.060 175.336 176.300 0.161 0.000 0.970 7 D CA 1.510 55.575 54.000 0.107 0.000 0.853 7 D CB 0.791 41.623 40.800 0.053 0.000 1.007 7 D HN 0.256 8.630 8.370 0.007 0.000 0.469 8 K N -4.315 116.061 120.400 -0.039 0.000 2.556 8 K HA 0.279 nan 4.320 nan 0.000 0.274 8 K C -2.512 173.717 176.600 -0.619 0.000 0.966 8 K CA -3.087 52.852 56.287 -0.579 0.000 0.865 8 K CB 0.192 32.400 32.500 -0.487 0.000 1.444 8 K HN -0.774 7.447 8.250 -0.048 0.000 0.433 9 P HA 0.309 nan 4.420 nan 0.000 0.281 9 P C -0.933 176.038 177.300 -0.547 0.000 1.281 9 P CA -0.929 61.698 63.100 -0.787 0.000 0.811 9 P CB 0.755 31.757 31.700 -1.163 0.000 1.154 10 F N -0.761 119.009 119.950 -0.300 0.000 2.472 10 F HA -0.040 nan 4.527 nan 0.000 0.364 10 F C 0.336 175.896 175.800 -0.400 0.000 1.090 10 F CA -0.184 57.668 58.000 -0.247 0.000 1.188 10 F CB -0.145 38.760 39.000 -0.159 0.000 1.105 10 F HN 0.044 8.150 8.300 -0.323 0.000 0.536 11 M N 1.227 120.757 119.600 -0.117 0.000 2.545 11 M HA -0.028 nan 4.480 nan 0.000 0.264 11 M C -1.396 174.607 176.300 -0.494 0.000 1.155 11 M CA 0.295 55.403 55.300 -0.320 0.000 1.162 11 M CB 1.247 33.646 32.600 -0.334 0.000 1.330 11 M HN 0.177 8.839 8.290 0.000 -0.372 0.479 12 Y N -5.038 115.339 120.300 0.128 0.000 2.536 12 Y HA 0.268 nan 4.550 nan 0.000 0.347 12 Y C 0.847 176.824 175.900 0.128 0.000 1.000 12 Y CA -1.773 56.425 58.100 0.163 0.000 1.051 12 Y CB 3.050 41.604 38.460 0.156 0.000 1.259 12 Y HN -1.066 7.435 8.280 0.115 -0.151 0.468 13 F N 3.937 124.025 119.950 0.230 0.000 2.087 13 F HA -0.493 nan 4.527 nan 0.000 0.299 13 F C 1.306 177.128 175.800 0.036 0.000 1.100 13 F CA 4.606 62.684 58.000 0.131 0.000 1.226 13 F CB 0.443 39.576 39.000 0.222 0.000 0.983 13 F HN 0.346 8.986 8.300 0.568 0.000 0.479 14 E N -3.307 116.918 120.200 0.043 0.000 2.273 14 E HA -0.355 nan 4.350 nan 0.000 0.198 14 E C 1.323 177.818 176.600 -0.176 0.000 1.002 14 E CA 2.797 59.150 56.400 -0.080 0.000 0.828 14 E CB -1.027 28.713 29.700 0.066 0.000 0.747 14 E HN 0.534 9.066 8.360 0.307 0.012 0.491 15 E N -3.201 116.917 120.200 -0.137 0.000 2.158 15 E HA -0.177 nan 4.350 nan 0.000 0.191 15 E C 0.734 177.054 176.600 -0.467 0.000 0.982 15 E CA 0.552 56.876 56.400 -0.127 0.000 0.823 15 E CB 0.423 30.180 29.700 0.096 0.000 0.766 15 E HN -0.564 7.594 8.360 -0.054 0.170 0.468 16 I N 1.270 121.329 120.570 -0.851 0.000 2.845 16 I HA -0.279 nan 4.170 nan 0.000 0.290 16 I C -0.449 175.295 176.117 -0.622 0.000 1.202 16 I CA 0.897 61.476 61.300 -1.201 0.000 1.406 16 I CB -0.538 36.931 38.000 -0.886 0.000 1.383 16 I HN -0.747 7.043 8.210 -0.700 0.000 0.549 17 D N 4.755 124.904 120.400 -0.418 0.000 2.561 17 D HA -0.053 nan 4.640 nan 0.000 0.232 17 D C -1.530 174.620 176.300 -0.251 0.000 1.198 17 D CA -0.480 53.405 54.000 -0.191 0.000 0.826 17 D CB -0.214 40.579 40.800 -0.012 0.000 0.992 17 D HN 0.249 8.316 8.370 -0.505 0.000 0.490 18 N N -2.282 116.173 118.700 -0.408 0.000 3.265 18 N HA -0.017 nan 4.740 nan 0.000 0.235 18 N C -2.756 172.376 175.510 -0.631 0.000 1.343 18 N CA -0.206 52.422 53.050 -0.704 0.000 0.904 18 N CB 2.906 40.573 38.487 -1.365 0.000 1.492 18 N HN -0.697 7.403 8.380 -0.351 0.069 0.504 19 E N -2.367 117.568 120.200 -0.441 0.000 2.416 19 E HA 0.457 nan 4.350 nan 0.000 0.273 19 E C -2.000 174.609 176.600 0.014 0.000 0.935 19 E CA -1.624 54.715 56.400 -0.102 0.000 0.784 19 E CB 3.355 33.036 29.700 -0.030 0.000 1.301 19 E HN 0.081 8.183 8.360 -0.430 0.000 0.454 20 L N -0.195 121.155 121.223 0.212 0.000 2.445 20 L HA 0.224 nan 4.340 nan 0.000 0.262 20 L C -1.512 175.484 176.870 0.209 0.000 0.974 20 L CA -1.248 53.756 54.840 0.273 0.000 0.822 20 L CB 3.962 46.346 42.059 0.542 0.000 1.339 20 L HN 0.558 8.818 8.230 0.266 0.130 0.409 21 D N 4.071 124.515 120.400 0.074 0.000 2.349 21 D HA -0.193 nan 4.640 nan 0.000 0.266 21 D C -0.510 175.630 176.300 -0.267 0.000 1.293 21 D CA 0.342 54.323 54.000 -0.031 0.000 0.926 21 D CB -0.525 40.251 40.800 -0.039 0.000 1.090 21 D HN 0.039 8.454 8.370 0.076 0.000 0.502 22 Y N 3.802 123.827 120.300 -0.460 0.000 2.852 22 Y HA -0.286 nan 4.550 nan 0.000 0.343 22 Y C -0.370 175.055 175.900 -0.792 0.000 1.280 22 Y CA 0.455 58.008 58.100 -0.912 0.000 1.604 22 Y CB 0.586 38.835 38.460 -0.352 0.000 1.216 22 Y HN -0.507 7.788 8.280 0.026 0.000 0.541 23 E N 8.428 127.698 120.200 -1.550 0.000 2.167 23 E HA 0.198 nan 4.350 nan 0.000 0.284 23 E C -1.612 174.377 176.600 -1.017 0.000 1.016 23 E CA -2.505 53.354 56.400 -0.902 0.000 0.817 23 E CB 0.240 29.640 29.700 -0.501 0.000 1.080 23 E HN 0.249 7.022 8.360 -2.645 0.000 0.397 32 K N -1.025 119.400 120.400 0.042 0.000 2.501 32 K HA 0.221 nan 4.320 nan 0.000 0.252 32 K C -1.407 175.217 176.600 0.039 0.000 0.934 32 K CA -0.461 55.850 56.287 0.040 0.000 0.797 32 K CB 1.524 34.042 32.500 0.029 0.000 1.270 32 K HN -0.249 8.024 8.250 0.040 0.000 0.431 33 K N 0.282 120.720 120.400 0.063 0.000 2.352 33 K HA 0.090 nan 4.320 nan 0.000 0.194 33 K C -0.165 176.474 176.600 0.065 0.000 1.038 33 K CA 0.807 57.137 56.287 0.072 0.000 1.023 33 K CB 0.082 32.648 32.500 0.110 0.000 0.840 33 K HN 0.416 8.715 8.250 0.082 0.000 0.519 34 L N 0.656 121.909 121.223 0.049 0.000 2.333 34 L HA 0.434 nan 4.340 nan 0.000 0.269 34 L C -2.382 174.430 176.870 -0.097 0.000 1.010 34 L CA -3.485 51.354 54.840 -0.002 0.000 0.818 34 L CB 1.884 43.936 42.059 -0.011 0.000 1.306 34 L HN -0.681 7.582 8.230 0.055 0.000 0.430 35 P HA 0.088 nan 4.420 nan 0.000 0.279 35 P C -1.502 175.567 177.300 -0.384 0.000 1.239 35 P CA -0.050 62.790 63.100 -0.434 0.000 0.789 35 P CB 0.375 31.728 31.700 -0.578 0.000 0.933 36 Y N -4.417 115.829 120.300 -0.089 0.000 4.177 36 Y HA -0.432 nan 4.550 nan 0.000 0.227 36 Y C 1.054 176.872 175.900 -0.137 0.000 1.154 36 Y CA 0.666 58.704 58.100 -0.103 0.000 1.887 36 Y CB -3.269 35.114 38.460 -0.128 0.000 1.594 36 Y HN 0.314 8.295 8.280 -0.498 0.000 0.668 37 Q N 0.241 120.016 119.800 -0.041 0.000 2.181 37 Q HA -0.421 nan 4.340 nan 0.000 0.205 37 Q C 1.630 177.614 176.000 -0.027 0.000 0.980 37 Q CA 3.834 59.600 55.803 -0.061 0.000 0.862 37 Q CB -0.313 28.421 28.738 -0.008 0.000 0.905 37 Q HN -0.459 7.732 8.270 -0.075 0.034 0.429 38 G N -2.742 106.061 108.800 0.005 0.000 2.408 38 G HA2 -0.321 nan 3.960 nan 0.000 0.217 38 G HA3 -0.321 nan 3.960 nan 0.000 0.217 38 G C 1.600 176.486 174.900 -0.023 0.000 1.150 38 G CA 1.663 46.770 45.100 0.011 0.000 0.776 38 G HN 0.466 8.748 8.290 0.012 0.014 0.542 39 Q N 1.326 121.124 119.800 -0.003 0.000 2.167 39 Q HA -0.148 nan 4.340 nan 0.000 0.202 39 Q C 2.513 178.441 176.000 -0.121 0.000 0.970 39 Q CA 2.117 57.904 55.803 -0.027 0.000 0.855 39 Q CB -0.526 28.270 28.738 0.098 0.000 0.911 39 Q HN -0.602 7.691 8.270 0.038 0.000 0.438 40 L N 1.287 122.433 121.223 -0.127 0.000 2.005 40 L HA -0.315 nan 4.340 nan 0.000 0.207 40 L C 1.247 178.038 176.870 -0.132 0.000 1.072 40 L CA 2.998 57.714 54.840 -0.205 0.000 0.744 40 L CB -0.431 41.399 42.059 -0.380 0.000 0.895 40 L HN -0.276 7.800 8.230 -0.098 0.095 0.433 41 K N -0.869 119.493 120.400 -0.064 0.000 2.044 41 K HA -0.396 nan 4.320 nan 0.000 0.210 41 K C 2.509 179.081 176.600 -0.048 0.000 1.049 41 K CA 3.638 59.925 56.287 -0.001 0.000 0.927 41 K CB -0.180 32.335 32.500 0.026 0.000 0.713 41 K HN -0.120 8.094 8.250 -0.060 0.000 0.443 42 L N -2.169 118.974 121.223 -0.133 0.000 2.056 42 L HA -0.307 nan 4.340 nan 0.000 0.207 42 L C 2.339 179.086 176.870 -0.206 0.000 1.078 42 L CA 2.650 57.360 54.840 -0.217 0.000 0.749 42 L CB -0.141 41.625 42.059 -0.489 0.000 0.901 42 L HN -0.288 7.854 8.230 -0.146 0.000 0.433 43 L N -0.613 120.463 121.223 -0.245 0.000 2.017 43 L HA -0.317 nan 4.340 nan 0.000 0.208 43 L C 1.757 178.675 176.870 0.079 0.000 1.073 43 L CA 3.099 57.953 54.840 0.024 0.000 0.745 43 L CB -0.523 41.531 42.059 -0.008 0.000 0.894 43 L HN -0.049 7.823 8.230 -0.287 0.186 0.432 44 L N -2.800 118.433 121.223 0.017 0.000 2.017 44 L HA -0.428 nan 4.340 nan 0.000 0.208 44 L C 2.307 179.249 176.870 0.120 0.000 1.073 44 L CA 3.356 58.221 54.840 0.042 0.000 0.745 44 L CB -0.902 41.151 42.059 -0.010 0.000 0.894 44 L HN 0.212 8.421 8.230 -0.035 0.000 0.432 45 G N -2.307 106.557 108.800 0.106 0.000 2.421 45 G HA2 -0.389 nan 3.960 nan 0.000 0.216 45 G HA3 -0.389 nan 3.960 nan 0.000 0.216 45 G C 1.123 176.227 174.900 0.339 0.000 1.171 45 G CA 2.011 47.226 45.100 0.192 0.000 0.775 45 G HN -0.434 7.887 8.290 0.051 0.000 0.543 46 E N 2.117 122.510 120.200 0.322 0.000 2.208 46 E HA -0.229 nan 4.350 nan 0.000 0.193 46 E C 2.554 179.447 176.600 0.488 0.000 0.988 46 E CA 2.430 59.096 56.400 0.443 0.000 0.828 46 E CB -0.193 29.796 29.700 0.481 0.000 0.763 46 E HN -0.444 8.066 8.360 0.249 0.000 0.478 47 L N -0.327 121.143 121.223 0.412 0.000 2.109 47 L HA -0.270 nan 4.340 nan 0.000 0.207 47 L C 1.337 178.434 176.870 0.378 0.000 1.086 47 L CA 2.715 57.785 54.840 0.384 0.000 0.760 47 L CB 0.060 42.247 42.059 0.213 0.000 0.910 47 L HN -0.146 8.290 8.230 0.343 0.000 0.437 48 F N 0.853 120.926 119.950 0.204 0.000 2.084 48 F HA -0.417 nan 4.527 nan 0.000 0.296 48 F C 1.499 177.443 175.800 0.241 0.000 1.111 48 F CA 3.768 61.872 58.000 0.174 0.000 1.224 48 F CB 0.081 39.157 39.000 0.126 0.000 0.991 48 F HN -0.194 8.385 8.300 0.465 0.000 0.471 49 F N 0.038 120.055 119.950 0.111 0.000 2.046 49 F HA -0.416 nan 4.527 nan 0.000 0.297 49 F C 1.474 177.262 175.800 -0.020 0.000 1.123 49 F CA 3.129 61.127 58.000 -0.003 0.000 1.199 49 F CB -0.093 38.962 39.000 0.092 0.000 0.972 49 F HN 0.036 8.677 8.300 0.569 0.000 0.474 50 L N -2.982 118.136 121.223 -0.175 0.000 2.127 50 L HA -0.400 nan 4.340 nan 0.000 0.211 50 L C 2.556 179.381 176.870 -0.074 0.000 1.089 50 L CA 2.239 56.889 54.840 -0.318 0.000 0.757 50 L CB -1.613 40.385 42.059 -0.102 0.000 0.899 50 L HN -0.236 8.123 8.230 0.216 0.000 0.434 51 S N -1.670 114.154 115.700 0.208 0.000 2.402 51 S HA -0.294 nan 4.470 nan 0.000 0.229 51 S C 1.587 176.304 174.600 0.195 0.000 1.021 51 S CA 3.959 62.373 58.200 0.357 0.000 0.974 51 S CB -0.434 62.912 63.200 0.243 0.000 0.800 51 S HN -0.295 8.135 8.310 0.226 0.016 0.484 52 K N 2.566 122.913 120.400 -0.089 0.000 2.025 52 K HA -0.238 nan 4.320 nan 0.000 0.207 52 K C 1.955 178.409 176.600 -0.245 0.000 1.049 52 K CA 2.950 59.129 56.287 -0.181 0.000 0.933 52 K CB -0.268 32.029 32.500 -0.339 0.000 0.714 52 K HN -0.685 7.348 8.250 -0.172 0.114 0.438 53 L N -2.102 118.893 121.223 -0.379 0.000 2.079 53 L HA -0.429 nan 4.340 nan 0.000 0.210 53 L C 1.920 178.694 176.870 -0.161 0.000 1.081 53 L CA 2.936 57.559 54.840 -0.363 0.000 0.752 53 L CB -0.565 41.190 42.059 -0.507 0.000 0.896 53 L HN -0.404 7.539 8.230 -0.478 0.000 0.433 54 Q N -1.098 118.640 119.800 -0.103 0.000 2.084 54 Q HA -0.347 nan 4.340 nan 0.000 0.202 54 Q C 2.861 178.843 176.000 -0.030 0.000 0.978 54 Q CA 3.345 59.109 55.803 -0.064 0.000 0.844 54 Q CB -0.329 28.423 28.738 0.024 0.000 0.898 54 Q HN -0.300 7.897 8.270 -0.108 0.008 0.426 55 R N -1.124 119.446 120.500 0.117 0.000 2.152 55 R HA -0.244 nan 4.340 nan 0.000 0.232 55 R C 1.782 178.200 176.300 0.195 0.000 1.117 55 R CA 2.427 58.650 56.100 0.205 0.000 0.981 55 R CB -0.108 30.414 30.300 0.370 0.000 0.870 55 R HN -0.419 7.873 8.270 0.177 0.084 0.451 56 H N -4.674 114.375 119.070 -0.036 0.000 2.539 56 H HA 0.079 nan 4.556 nan 0.000 0.269 56 H C -0.084 175.208 175.328 -0.059 0.000 0.980 56 H CA -0.459 55.563 56.048 -0.044 0.000 1.152 56 H CB 0.487 30.219 29.762 -0.051 0.000 1.407 56 H HN -0.543 7.747 8.280 0.261 0.146 0.564 57 G N 0.412 109.232 108.800 0.034 0.000 2.160 57 G HA2 -0.346 nan 3.960 nan 0.000 0.251 57 G HA3 -0.346 nan 3.960 nan 0.000 0.251 57 G C 0.149 175.027 174.900 -0.037 0.000 1.008 57 G CA 0.861 45.946 45.100 -0.025 0.000 0.724 57 G HN 0.006 8.112 8.290 0.027 0.200 0.514 58 I N -6.273 114.269 120.570 -0.046 0.000 3.974 58 I HA 0.255 nan 4.170 nan 0.000 0.334 58 I C -0.497 175.539 176.117 -0.134 0.000 1.437 58 I CA -0.719 60.538 61.300 -0.072 0.000 1.113 58 I CB 0.596 38.568 38.000 -0.047 0.000 1.063 58 I HN -0.080 8.077 8.210 -0.036 0.032 0.400 59 L N 0.935 122.057 121.223 -0.168 0.000 2.200 59 L HA 0.024 nan 4.340 nan 0.000 0.200 59 L C -0.672 176.075 176.870 -0.205 0.000 1.072 59 L CA 1.555 56.251 54.840 -0.241 0.000 0.787 59 L CB 0.933 42.801 42.059 -0.319 0.000 0.957 59 L HN -0.389 7.697 8.230 -0.140 0.061 0.459 60 D N -1.926 118.384 120.400 -0.150 0.000 2.434 60 D HA -0.207 nan 4.640 nan 0.000 0.252 60 D C 0.891 177.127 176.300 -0.106 0.000 1.185 60 D CA 2.010 55.939 54.000 -0.118 0.000 0.886 60 D CB -0.132 40.614 40.800 -0.090 0.000 1.148 60 D HN -0.630 7.658 8.370 -0.135 0.000 0.483 61 G N 5.512 114.249 108.800 -0.105 0.000 2.157 61 G HA2 -0.456 nan 3.960 nan 0.000 0.248 61 G HA3 -0.456 nan 3.960 nan 0.000 0.248 61 G C -1.473 173.365 174.900 -0.103 0.000 0.979 61 G CA 0.124 45.170 45.100 -0.090 0.000 0.650 61 G HN 0.939 9.058 8.290 -0.112 0.105 0.529 62 A N 0.054 122.791 122.820 -0.140 0.000 2.264 62 A HA 0.689 nan 4.320 nan 0.000 0.304 62 A C -1.466 176.017 177.584 -0.170 0.000 1.100 62 A CA -1.320 50.630 52.037 -0.145 0.000 0.839 62 A CB 1.716 20.614 19.000 -0.169 0.000 1.121 62 A HN -0.407 7.601 8.150 -0.165 0.044 0.496 63 T N 1.552 116.023 114.554 -0.138 0.000 2.771 63 T HA 0.439 nan 4.350 nan 0.000 0.281 63 T C -1.113 173.493 174.700 -0.157 0.000 0.982 63 T CA -0.066 61.953 62.100 -0.134 0.000 0.978 63 T CB 0.891 69.722 68.868 -0.062 0.000 0.930 63 T HN 0.220 8.396 8.240 -0.106 0.000 0.447 64 V N 8.444 128.205 119.914 -0.256 0.000 2.368 64 V HA 0.479 nan 4.120 nan 0.000 0.266 64 V C -1.225 174.878 176.094 0.013 0.000 1.045 64 V CA -0.233 61.933 62.300 -0.223 0.000 0.899 64 V CB 0.299 31.759 31.823 -0.605 0.000 1.006 64 V HN 1.121 9.001 8.190 -0.341 0.105 0.470 65 V N 9.005 128.965 119.914 0.077 0.000 2.318 65 V HA 0.380 nan 4.120 nan 0.000 0.271 65 V C -1.562 174.676 176.094 0.241 0.000 1.030 65 V CA -1.266 61.130 62.300 0.160 0.000 0.844 65 V CB -0.363 31.529 31.823 0.115 0.000 1.015 65 V HN 0.745 8.960 8.190 0.042 0.000 0.460 66 Y N 9.745 130.165 120.300 0.200 0.000 2.353 66 Y HA 0.563 nan 4.550 nan 0.000 0.340 66 Y C -2.235 173.787 175.900 0.203 0.000 0.972 66 Y CA -2.789 55.449 58.100 0.230 0.000 1.157 66 Y CB 1.461 40.105 38.460 0.307 0.000 1.157 66 Y HN 0.514 9.050 8.280 0.426 0.000 0.495 67 I N 6.967 127.826 120.570 0.482 0.000 2.354 67 I HA 0.360 nan 4.170 nan 0.000 0.292 67 I C -0.695 175.657 176.117 0.392 0.000 0.989 67 I CA -0.571 60.940 61.300 0.353 0.000 1.188 67 I CB 1.385 39.526 38.000 0.235 0.000 1.342 67 I HN 0.736 9.154 8.210 0.347 0.000 0.457 68 G N 6.725 115.703 108.800 0.296 0.000 2.248 68 G HA2 -0.382 nan 3.960 nan 0.000 0.252 68 G HA3 -0.382 nan 3.960 nan 0.000 0.252 68 G C -0.319 174.739 174.900 0.264 0.000 1.085 68 G CA 0.405 45.654 45.100 0.248 0.000 0.845 68 G HN 0.728 9.158 8.290 0.233 0.000 0.494 69 S N -0.830 114.925 115.700 0.092 0.000 2.524 69 S HA -0.028 nan 4.470 nan 0.000 0.216 69 S C 0.190 174.647 174.600 -0.239 0.000 0.987 69 S CA 0.111 58.128 58.200 -0.305 0.000 0.909 69 S CB 0.653 63.639 63.200 -0.358 0.000 0.781 69 S HN -0.615 7.769 8.310 0.124 0.000 0.521 70 A N 2.948 125.587 122.820 -0.302 0.000 2.327 70 A HA 0.359 nan 4.320 nan 0.000 0.283 70 A C -1.735 175.773 177.584 -0.126 0.000 1.127 70 A CA -2.300 49.506 52.037 -0.385 0.000 0.810 70 A CB 0.338 18.963 19.000 -0.624 0.000 1.066 70 A HN -0.415 7.913 8.150 -0.233 -0.318 0.492 71 P HA -0.114 nan 4.420 nan 0.000 0.219 71 P C 0.048 177.336 177.300 -0.020 0.000 1.150 71 P CA 0.396 63.463 63.100 -0.056 0.000 0.814 71 P CB 0.673 32.376 31.700 0.006 0.000 0.787 72 G N -2.762 106.036 108.800 -0.003 0.000 2.198 72 G HA2 -0.444 nan 3.960 nan 0.000 0.257 72 G HA3 -0.444 nan 3.960 nan 0.000 0.257 72 G C 0.964 175.807 174.900 -0.096 0.000 1.042 72 G CA 0.375 45.424 45.100 -0.084 0.000 0.791 72 G HN 0.248 8.562 8.290 0.040 0.000 0.502 73 T N 2.984 117.560 114.554 0.036 0.000 2.665 73 T HA -0.338 nan 4.350 nan 0.000 0.268 73 T C 2.024 176.838 174.700 0.189 0.000 1.035 73 T CA 3.814 65.962 62.100 0.081 0.000 1.151 73 T CB -0.660 68.243 68.868 0.060 0.000 0.862 73 T HN 0.057 8.346 8.240 0.081 0.000 0.438 74 H N 0.692 119.873 119.070 0.185 0.000 2.491 74 H HA -0.165 nan 4.556 nan 0.000 0.290 74 H C 1.595 176.985 175.328 0.103 0.000 1.050 74 H CA 2.800 58.970 56.048 0.203 0.000 1.309 74 H CB -0.985 28.853 29.762 0.126 0.000 1.392 74 H HN 0.155 8.992 8.280 0.338 -0.355 0.554 75 I N 0.382 120.512 120.570 -0.734 0.000 2.361 75 I HA -0.468 nan 4.170 nan 0.000 0.251 75 I C 1.370 177.248 176.117 -0.398 0.000 1.133 75 I CA 3.070 64.032 61.300 -0.563 0.000 1.413 75 I CB -0.576 37.086 38.000 -0.563 0.000 1.073 75 I HN -0.134 7.440 8.210 -0.789 0.162 0.424 76 R N -0.078 120.286 120.500 -0.228 0.000 2.091 76 R HA -0.382 nan 4.340 nan 0.000 0.238 76 R C 1.461 177.602 176.300 -0.266 0.000 1.136 76 R CA 2.500 58.495 56.100 -0.175 0.000 0.959 76 R CB -1.048 29.305 30.300 0.087 0.000 0.856 76 R HN -0.592 7.577 8.270 -0.132 0.021 0.437 77 Y N -0.337 119.628 120.300 -0.558 0.000 2.181 77 Y HA -0.296 nan 4.550 nan 0.000 0.288 77 Y C 1.927 177.652 175.900 -0.291 0.000 1.146 77 Y CA 3.578 61.229 58.100 -0.749 0.000 1.164 77 Y CB -0.075 37.677 38.460 -1.180 0.000 0.982 77 Y HN -0.686 7.434 8.280 -0.267 0.000 0.515 78 L N -1.735 119.503 121.223 0.025 0.000 2.046 78 L HA -0.489 nan 4.340 nan 0.000 0.208 78 L C 2.095 179.091 176.870 0.210 0.000 1.077 78 L CA 3.068 58.038 54.840 0.215 0.000 0.747 78 L CB -0.473 41.778 42.059 0.321 0.000 0.896 78 L HN -0.563 7.609 8.230 0.016 0.067 0.432 79 R N -0.740 119.639 120.500 -0.202 0.000 2.070 79 R HA -0.410 nan 4.340 nan 0.000 0.233 79 R C 2.028 178.355 176.300 0.046 0.000 1.137 79 R CA 3.199 59.177 56.100 -0.203 0.000 0.945 79 R CB -0.716 29.152 30.300 -0.720 0.000 0.845 79 R HN 0.287 8.320 8.270 -0.396 0.000 0.430 80 D N -1.327 118.990 120.400 -0.139 0.000 2.123 80 D HA -0.256 nan 4.640 nan 0.000 0.196 80 D C 2.320 178.578 176.300 -0.069 0.000 0.992 80 D CA 3.355 57.276 54.000 -0.131 0.000 0.833 80 D CB -0.628 40.017 40.800 -0.258 0.000 0.954 80 D HN -0.176 8.048 8.370 -0.243 0.000 0.455 81 H N 1.736 120.631 119.070 -0.291 0.000 2.289 81 H HA -0.342 nan 4.556 nan 0.000 0.296 81 H C 2.369 177.562 175.328 -0.225 0.000 1.091 81 H CA 3.972 59.811 56.048 -0.348 0.000 1.274 81 H CB 0.157 29.603 29.762 -0.526 0.000 1.364 81 H HN -0.238 7.907 8.280 -0.225 0.000 0.490 82 F N -2.669 117.322 119.950 0.068 0.000 2.293 82 F HA -0.296 nan 4.527 nan 0.000 0.297 82 F C 1.629 177.476 175.800 0.078 0.000 1.089 82 F CA 3.476 61.513 58.000 0.061 0.000 1.377 82 F CB -0.315 38.837 39.000 0.253 0.000 1.051 82 F HN -0.582 7.861 8.300 0.238 0.000 0.511 83 Y N 0.405 120.806 120.300 0.169 0.000 2.200 83 Y HA -0.520 nan 4.550 nan 0.000 0.290 83 Y C 2.204 178.111 175.900 0.012 0.000 1.137 83 Y CA 4.143 62.305 58.100 0.103 0.000 1.163 83 Y CB -0.013 38.502 38.460 0.091 0.000 0.988 83 Y HN 0.132 8.671 8.280 0.431 0.000 0.518 84 N N -0.511 118.290 118.700 0.169 0.000 2.396 84 N HA -0.263 nan 4.740 nan 0.000 0.180 84 N C 1.170 176.641 175.510 -0.064 0.000 1.028 84 N CA 2.481 55.561 53.050 0.050 0.000 0.893 84 N CB 0.049 38.551 38.487 0.026 0.000 0.967 84 N HN 0.045 8.423 8.380 0.167 0.102 0.440 85 L N -3.088 118.066 121.223 -0.115 0.000 2.395 85 L HA -0.042 nan 4.340 nan 0.000 0.218 85 L C 0.760 177.585 176.870 -0.075 0.000 1.130 85 L CA 1.005 55.775 54.840 -0.116 0.000 0.826 85 L CB 0.308 42.271 42.059 -0.161 0.000 0.941 85 L HN -0.458 7.567 8.230 -0.128 0.128 0.451 86 G N -3.097 105.651 108.800 -0.086 0.000 2.159 86 G HA2 -0.344 nan 3.960 nan 0.000 0.227 86 G HA3 -0.344 nan 3.960 nan 0.000 0.227 86 G C -0.256 174.600 174.900 -0.072 0.000 0.986 86 G CA -0.220 44.816 45.100 -0.108 0.000 0.651 86 G HN -0.690 7.398 8.290 -0.086 0.150 0.523 87 V N 1.502 121.413 119.914 -0.006 0.000 2.614 87 V HA -0.093 nan 4.120 nan 0.000 0.291 87 V C -0.064 176.029 176.094 -0.002 0.000 1.049 87 V CA 0.380 62.688 62.300 0.014 0.000 1.038 87 V CB 0.530 32.416 31.823 0.106 0.000 0.980 87 V HN -0.337 7.834 8.190 0.035 0.040 0.481 88 I N 6.158 126.705 120.570 -0.038 0.000 2.297 88 I HA 0.171 nan 4.170 nan 0.000 0.291 88 I C -1.295 174.791 176.117 -0.051 0.000 1.033 88 I CA -1.447 59.832 61.300 -0.034 0.000 1.253 88 I CB -0.781 37.189 38.000 -0.049 0.000 1.396 88 I HN 0.303 8.833 8.210 -0.054 -0.352 0.476 89 I N 6.412 126.969 120.570 -0.021 0.000 2.769 89 I HA 0.398 nan 4.170 nan 0.000 0.298 89 I C -1.633 174.440 176.117 -0.073 0.000 1.128 89 I CA -1.559 59.654 61.300 -0.144 0.000 1.031 89 I CB 3.924 41.733 38.000 -0.318 0.000 1.235 89 I HN 0.157 8.407 8.210 0.067 0.000 0.423 90 K N 3.066 123.378 120.400 -0.146 0.000 2.221 90 K HA 0.479 nan 4.320 nan 0.000 0.258 90 K C -1.594 174.954 176.600 -0.086 0.000 0.944 90 K CA -1.341 54.940 56.287 -0.009 0.000 0.823 90 K CB 2.281 34.782 32.500 0.002 0.000 1.113 90 K HN 0.025 8.142 8.250 -0.221 0.000 0.431 91 W N 2.337 123.667 121.300 0.050 0.000 2.520 91 W HA 0.583 nan 4.660 nan 0.000 0.323 91 W C -1.093 175.453 176.519 0.045 0.000 1.062 91 W CA -1.254 56.128 57.345 0.061 0.000 1.215 91 W CB 2.568 32.064 29.460 0.059 0.000 1.340 91 W HN 1.028 9.448 8.180 0.399 0.000 0.516 92 M N 4.135 123.898 119.600 0.271 0.000 2.022 92 M HA 0.619 nan 4.480 nan 0.000 0.298 92 M C -2.318 174.115 176.300 0.221 0.000 0.909 92 M CA -0.613 54.799 55.300 0.187 0.000 0.914 92 M CB 1.861 34.545 32.600 0.140 0.000 1.486 92 M HN 1.055 9.521 8.290 0.293 0.000 0.415 93 L N 6.224 127.533 121.223 0.143 0.000 2.265 93 L HA 0.671 nan 4.340 nan 0.000 0.289 93 L C -1.563 175.404 176.870 0.162 0.000 1.033 93 L CA -0.737 54.188 54.840 0.142 0.000 0.814 93 L CB 0.429 42.435 42.059 -0.088 0.000 1.203 93 L HN 1.017 9.285 8.230 0.065 0.000 0.423 94 I N 3.520 124.228 120.570 0.230 0.000 2.406 94 I HA 0.604 nan 4.170 nan 0.000 0.290 94 I C -2.055 174.127 176.117 0.109 0.000 0.999 94 I CA -0.745 60.654 61.300 0.165 0.000 1.124 94 I CB 1.537 39.645 38.000 0.179 0.000 1.289 94 I HN 0.929 9.303 8.210 0.273 0.000 0.441 95 D N 7.461 127.843 120.400 -0.031 0.000 2.663 95 D HA 0.111 nan 4.640 nan 0.000 0.233 95 D C -0.352 175.660 176.300 -0.480 0.000 1.240 95 D CA -0.311 53.579 54.000 -0.184 0.000 0.774 95 D CB 4.376 45.034 40.800 -0.236 0.000 1.443 95 D HN 0.100 8.441 8.370 -0.048 0.000 0.441 96 G N 0.202 108.435 108.800 -0.944 0.000 2.511 96 G HA2 -0.075 nan 3.960 nan 0.000 0.217 96 G HA3 -0.075 nan 3.960 nan 0.000 0.217 96 G C -0.310 174.118 174.900 -0.788 0.000 1.133 96 G CA 0.275 44.462 45.100 -1.520 0.000 0.792 96 G HN 0.369 8.182 8.290 -0.795 0.000 0.539 97 R N -1.443 118.761 120.500 -0.494 0.000 2.543 97 R HA 0.038 nan 4.340 nan 0.000 0.268 97 R C -0.962 175.089 176.300 -0.415 0.000 1.067 97 R CA -0.575 55.355 56.100 -0.283 0.000 1.142 97 R CB 1.317 31.540 30.300 -0.129 0.000 1.110 97 R HN -0.356 7.983 8.270 -0.454 -0.341 0.549 98 H N 0.026 118.998 119.070 -0.164 0.000 2.562 98 H HA 0.204 nan 4.556 nan 0.000 0.352 98 H C -0.368 174.864 175.328 -0.160 0.000 1.125 98 H CA 0.154 56.133 56.048 -0.114 0.000 1.379 98 H CB 0.950 30.687 29.762 -0.041 0.000 1.464 98 H HN -0.050 8.266 8.280 0.061 0.000 0.563 99 H N -0.030 119.053 119.070 0.022 0.000 2.508 99 H HA 0.069 nan 4.556 nan 0.000 0.358 99 H C -0.428 174.903 175.328 0.005 0.000 1.212 99 H CA 0.304 56.343 56.048 -0.016 0.000 1.356 99 H CB 1.124 30.852 29.762 -0.057 0.000 1.525 99 H HN 0.014 8.462 8.280 0.280 0.000 0.578 100 D N 0.825 121.291 120.400 0.111 0.000 2.450 100 D HA 0.035 nan 4.640 nan 0.000 0.247 100 D C -0.165 176.160 176.300 0.042 0.000 1.162 100 D CA -1.244 52.786 54.000 0.050 0.000 0.879 100 D CB 0.533 41.346 40.800 0.022 0.000 1.163 100 D HN -0.032 8.303 8.370 0.110 0.101 0.472 101 P HA -0.134 nan 4.420 nan 0.000 0.224 101 P C 0.885 178.178 177.300 -0.011 0.000 1.142 101 P CA 1.720 64.825 63.100 0.008 0.000 0.778 101 P CB -0.164 31.534 31.700 -0.002 0.000 0.764 102 I N -6.226 114.334 120.570 -0.015 0.000 3.001 102 I HA -0.287 nan 4.170 nan 0.000 0.268 102 I C 0.556 176.651 176.117 -0.038 0.000 1.267 102 I CA 2.622 63.910 61.300 -0.021 0.000 1.472 102 I CB -0.675 37.322 38.000 -0.005 0.000 1.089 102 I HN -0.693 7.654 8.210 -0.010 -0.143 0.468 103 L N -1.943 119.249 121.223 -0.051 0.000 2.529 103 L HA -0.103 nan 4.340 nan 0.000 0.223 103 L C -0.205 176.610 176.870 -0.091 0.000 1.113 103 L CA 0.012 54.793 54.840 -0.099 0.000 0.861 103 L CB -0.482 41.497 42.059 -0.133 0.000 1.012 103 L HN -0.312 7.848 8.230 -0.030 0.052 0.461 104 N N 0.432 119.098 118.700 -0.056 0.000 2.399 104 N HA -0.117 nan 4.740 nan 0.000 0.250 104 N C 0.119 175.603 175.510 -0.044 0.000 1.272 104 N CA 0.949 53.973 53.050 -0.043 0.000 0.928 104 N CB 0.685 39.160 38.487 -0.020 0.000 1.158 104 N HN -0.712 7.470 8.380 -0.040 0.174 0.463 105 G N -2.128 106.653 108.800 -0.033 0.000 2.198 105 G HA2 -0.285 nan 3.960 nan 0.000 0.260 105 G HA3 -0.285 nan 3.960 nan 0.000 0.260 105 G C -0.821 174.057 174.900 -0.037 0.000 1.025 105 G CA 0.221 45.304 45.100 -0.028 0.000 0.769 105 G HN 0.273 8.547 8.290 -0.026 0.000 0.507 106 L N -1.571 119.627 121.223 -0.041 0.000 2.349 106 L HA 0.213 nan 4.340 nan 0.000 0.278 106 L C 0.893 177.765 176.870 0.003 0.000 0.996 106 L CA -1.468 53.345 54.840 -0.044 0.000 0.825 106 L CB 0.971 42.975 42.059 -0.091 0.000 1.243 106 L HN -0.389 7.817 8.230 -0.040 0.000 0.412 107 R N 3.832 124.350 120.500 0.030 0.000 2.120 107 R HA -0.295 nan 4.340 nan 0.000 0.234 107 R C 0.043 176.392 176.300 0.083 0.000 1.123 107 R CA 2.592 58.724 56.100 0.053 0.000 0.975 107 R CB -0.361 29.976 30.300 0.061 0.000 0.866 107 R HN 0.687 8.973 8.270 0.026 0.000 0.446 108 D N -4.992 115.481 120.400 0.122 0.000 2.349 108 D HA -0.027 nan 4.640 nan 0.000 0.224 108 D C -1.474 174.961 176.300 0.224 0.000 1.029 108 D CA 0.390 54.502 54.000 0.188 0.000 0.879 108 D CB -0.216 40.757 40.800 0.288 0.000 0.906 108 D HN -0.159 8.247 8.370 0.110 0.030 0.528 109 V N -3.191 116.803 119.914 0.133 0.000 2.483 109 V HA 0.583 nan 4.120 nan 0.000 0.297 109 V C -1.456 174.666 176.094 0.048 0.000 1.027 109 V CA -1.758 60.616 62.300 0.124 0.000 0.855 109 V CB 1.717 33.552 31.823 0.020 0.000 0.995 109 V HN -0.658 7.419 8.190 0.077 0.159 0.424 110 T N 10.454 125.047 114.554 0.065 0.000 2.771 110 T HA 0.473 nan 4.350 nan 0.000 0.281 110 T C -1.467 173.219 174.700 -0.023 0.000 0.982 110 T CA -0.700 61.416 62.100 0.027 0.000 0.978 110 T CB 1.076 69.978 68.868 0.055 0.000 0.930 110 T HN 0.683 8.890 8.240 0.122 0.107 0.447 111 L N 5.080 126.257 121.223 -0.078 0.000 2.307 111 L HA 0.861 nan 4.340 nan 0.000 0.284 111 L C -0.859 175.984 176.870 -0.044 0.000 1.023 111 L CA -0.889 53.847 54.840 -0.173 0.000 0.810 111 L CB 1.161 43.062 42.059 -0.264 0.000 1.231 111 L HN 0.313 8.513 8.230 -0.051 0.000 0.423 112 V N 4.470 124.388 119.914 0.005 0.000 2.540 112 V HA 0.268 nan 4.120 nan 0.000 0.302 112 V C -0.752 175.325 176.094 -0.028 0.000 1.035 112 V CA -1.009 61.303 62.300 0.020 0.000 0.873 112 V CB 2.965 34.834 31.823 0.077 0.000 0.992 112 V HN 0.950 9.055 8.190 0.022 0.098 0.428 113 T N 9.400 123.890 114.554 -0.108 0.000 3.145 113 T HA 0.412 nan 4.350 nan 0.000 0.348 113 T C -1.298 173.231 174.700 -0.286 0.000 1.299 113 T CA -0.042 61.909 62.100 -0.248 0.000 1.037 113 T CB -1.105 67.583 68.868 -0.301 0.000 1.122 113 T HN 0.303 8.496 8.240 -0.079 0.000 0.600 114 R N 3.673 123.959 120.500 -0.356 0.000 2.561 114 R HA 0.183 nan 4.340 nan 0.000 0.266 114 R C -1.840 174.228 176.300 -0.388 0.000 1.091 114 R CA -1.350 54.510 56.100 -0.399 0.000 0.927 114 R CB 3.967 33.955 30.300 -0.519 0.000 1.240 114 R HN -0.151 7.824 8.270 -0.338 0.092 0.449 115 F N 2.287 122.125 119.950 -0.187 0.000 2.424 115 F HA 0.017 nan 4.527 nan 0.000 0.356 115 F C -0.001 175.699 175.800 -0.167 0.000 1.110 115 F CA -0.726 57.199 58.000 -0.126 0.000 1.161 115 F CB 0.445 39.395 39.000 -0.083 0.000 1.115 115 F HN 0.044 8.250 8.300 -0.158 0.000 0.507 116 V N 2.024 121.980 119.914 0.070 0.000 2.715 116 V HA 0.048 nan 4.120 nan 0.000 0.299 116 V C -0.934 175.236 176.094 0.126 0.000 1.054 116 V CA -0.538 61.805 62.300 0.073 0.000 1.077 116 V CB 0.421 32.377 31.823 0.222 0.000 0.972 116 V HN 0.236 8.506 8.190 0.133 0.000 0.484 117 D N 3.189 123.687 120.400 0.164 0.000 2.493 117 D HA 0.071 nan 4.640 nan 0.000 0.239 117 D C -0.009 176.378 176.300 0.144 0.000 1.049 117 D CA -2.008 52.065 54.000 0.122 0.000 1.008 117 D CB 2.190 43.044 40.800 0.090 0.000 1.398 117 D HN -0.595 7.922 8.370 0.245 0.000 0.513 118 E N -0.372 119.881 120.200 0.089 0.000 2.097 118 E HA -0.425 nan 4.350 nan 0.000 0.196 118 E C 1.736 178.377 176.600 0.068 0.000 1.000 118 E CA 4.022 60.463 56.400 0.068 0.000 0.804 118 E CB 0.061 29.784 29.700 0.038 0.000 0.740 118 E HN 0.265 8.665 8.360 0.067 0.000 0.454 119 E N -1.551 118.696 120.200 0.078 0.000 2.110 119 E HA -0.291 nan 4.350 nan 0.000 0.193 119 E C 1.939 178.590 176.600 0.085 0.000 0.988 119 E CA 2.759 59.200 56.400 0.069 0.000 0.804 119 E CB -0.565 29.180 29.700 0.074 0.000 0.745 119 E HN 0.162 8.560 8.360 0.079 0.010 0.458 120 Y N 0.474 120.789 120.300 0.025 0.000 2.220 120 Y HA -0.301 nan 4.550 nan 0.000 0.291 120 Y C 1.635 177.553 175.900 0.030 0.000 1.129 120 Y CA 3.126 61.244 58.100 0.030 0.000 1.161 120 Y CB 0.155 38.640 38.460 0.041 0.000 0.997 120 Y HN -0.292 8.228 8.280 0.248 -0.091 0.522 121 L N -1.988 119.245 121.223 0.016 0.000 2.079 121 L HA -0.537 nan 4.340 nan 0.000 0.210 121 L C 2.351 179.156 176.870 -0.108 0.000 1.081 121 L CA 3.468 58.281 54.840 -0.045 0.000 0.752 121 L CB -0.644 41.439 42.059 0.040 0.000 0.896 121 L HN -0.042 8.281 8.230 0.155 0.000 0.433 122 R N -2.322 118.131 120.500 -0.078 0.000 2.075 122 R HA -0.343 nan 4.340 nan 0.000 0.232 122 R C 2.324 178.557 176.300 -0.111 0.000 1.126 122 R CA 3.744 59.800 56.100 -0.074 0.000 0.963 122 R CB -0.557 29.718 30.300 -0.042 0.000 0.858 122 R HN -0.352 7.783 8.270 -0.040 0.111 0.435 123 S N -0.163 115.440 115.700 -0.162 0.000 2.383 123 S HA -0.149 nan 4.470 nan 0.000 0.227 123 S C 2.226 176.698 174.600 -0.213 0.000 1.026 123 S CA 2.891 60.988 58.200 -0.171 0.000 0.981 123 S CB -0.184 62.916 63.200 -0.166 0.000 0.818 123 S HN -0.712 7.401 8.310 -0.176 0.091 0.472 124 I N -0.918 119.445 120.570 -0.345 0.000 2.439 124 I HA -0.205 nan 4.170 nan 0.000 0.251 124 I C 1.268 177.315 176.117 -0.117 0.000 1.139 124 I CA 2.869 64.015 61.300 -0.257 0.000 1.438 124 I CB -0.202 37.604 38.000 -0.323 0.000 1.085 124 I HN 0.185 8.097 8.210 -0.495 0.000 0.427 125 K N 1.051 121.389 120.400 -0.103 0.000 2.057 125 K HA -0.316 nan 4.320 nan 0.000 0.207 125 K C 2.177 178.769 176.600 -0.012 0.000 1.049 125 K CA 2.667 58.929 56.287 -0.042 0.000 0.931 125 K CB -0.678 31.796 32.500 -0.043 0.000 0.714 125 K HN 0.080 8.154 8.250 -0.138 0.092 0.440 126 K N -2.143 118.230 120.400 -0.045 0.000 2.057 126 K HA -0.377 nan 4.320 nan 0.000 0.206 126 K C 2.011 178.621 176.600 0.018 0.000 1.050 126 K CA 3.127 59.394 56.287 -0.034 0.000 0.935 126 K CB 0.053 32.519 32.500 -0.057 0.000 0.715 126 K HN -0.349 7.769 8.250 -0.075 0.087 0.439 127 Q N -2.248 117.546 119.800 -0.010 0.000 2.123 127 Q HA -0.191 nan 4.340 nan 0.000 0.199 127 Q C 2.051 178.065 176.000 0.024 0.000 0.966 127 Q CA 2.243 58.049 55.803 0.005 0.000 0.845 127 Q CB 0.040 28.765 28.738 -0.022 0.000 0.907 127 Q HN -0.319 7.742 8.270 -0.049 0.179 0.439 128 L N -2.802 118.432 121.223 0.018 0.000 2.217 128 L HA -0.098 nan 4.340 nan 0.000 0.211 128 L C 0.367 177.251 176.870 0.023 0.000 1.107 128 L CA 0.218 55.066 54.840 0.014 0.000 0.783 128 L CB -0.701 41.361 42.059 0.005 0.000 0.919 128 L HN 0.233 8.349 8.230 0.002 0.116 0.442 129 H N 3.849 122.901 119.070 -0.030 0.000 3.064 129 H HA -0.078 nan 4.556 nan 0.000 0.329 129 H C -1.486 173.829 175.328 -0.022 0.000 1.020 129 H CA 0.965 56.997 56.048 -0.027 0.000 1.402 129 H CB 0.662 30.407 29.762 -0.028 0.000 1.379 129 H HN -0.694 7.637 8.280 0.145 0.036 0.594 130 P HA 0.280 nan 4.420 nan 0.000 0.254 130 P C -1.449 175.697 177.300 -0.258 0.000 1.620 130 P CA -0.366 62.299 63.100 -0.726 0.000 1.050 130 P CB 0.483 31.716 31.700 -0.778 0.000 1.539 131 S N 2.352 117.960 115.700 -0.154 0.000 2.593 131 S HA -0.092 nan 4.470 nan 0.000 0.269 131 S C -0.648 173.915 174.600 -0.063 0.000 1.334 131 S CA 1.440 59.584 58.200 -0.094 0.000 1.015 131 S CB 0.644 63.801 63.200 -0.071 0.000 0.912 131 S HN -0.090 7.981 8.310 -0.135 0.158 0.541 132 K N 1.028 121.393 120.400 -0.058 0.000 2.249 132 K HA 0.104 nan 4.320 nan 0.000 0.280 132 K C -1.366 175.209 176.600 -0.043 0.000 1.033 132 K CA -0.906 55.356 56.287 -0.042 0.000 0.946 132 K CB 0.557 33.030 32.500 -0.045 0.000 1.005 132 K HN 0.510 8.720 8.250 -0.067 0.000 0.469 133 I N 2.975 123.532 120.570 -0.021 0.000 2.441 133 I HA 0.647 nan 4.170 nan 0.000 0.295 133 I C -1.292 174.829 176.117 0.007 0.000 0.994 133 I CA -0.996 60.295 61.300 -0.014 0.000 1.144 133 I CB 2.516 40.517 38.000 0.001 0.000 1.314 133 I HN 0.444 8.649 8.210 -0.009 0.000 0.445 134 I N 5.641 126.207 120.570 -0.007 0.000 2.382 134 I HA 0.486 nan 4.170 nan 0.000 0.286 134 I C -1.978 174.184 176.117 0.075 0.000 1.002 134 I CA -1.264 60.058 61.300 0.038 0.000 1.135 134 I CB 2.041 40.010 38.000 -0.052 0.000 1.288 134 I HN 0.573 8.760 8.210 -0.037 0.000 0.448 135 L N 8.208 129.507 121.223 0.127 0.000 2.309 135 L HA 0.810 nan 4.340 nan 0.000 0.282 135 L C -2.237 174.667 176.870 0.058 0.000 1.036 135 L CA -1.067 53.830 54.840 0.094 0.000 0.806 135 L CB 2.711 44.821 42.059 0.085 0.000 1.220 135 L HN 0.281 8.615 8.230 0.174 0.000 0.429 136 I N 6.354 126.914 120.570 -0.017 0.000 2.447 136 I HA 0.455 nan 4.170 nan 0.000 0.287 136 I C -2.400 173.593 176.117 -0.207 0.000 1.023 136 I CA -1.160 60.013 61.300 -0.212 0.000 1.083 136 I CB 2.858 40.583 38.000 -0.458 0.000 1.245 136 I HN 0.933 9.158 8.210 0.025 0.000 0.434 137 S N 6.021 121.642 115.700 -0.131 0.000 2.502 137 S HA 0.491 nan 4.470 nan 0.000 0.304 137 S C -1.925 172.705 174.600 0.049 0.000 1.097 137 S CA -1.160 57.047 58.200 0.011 0.000 1.045 137 S CB 2.278 65.517 63.200 0.065 0.000 1.019 137 S HN 0.683 8.908 8.310 -0.141 0.000 0.481 138 D N 7.526 128.028 120.400 0.169 0.000 2.712 138 D HA 0.240 nan 4.640 nan 0.000 0.300 138 D C -0.636 175.778 176.300 0.190 0.000 1.521 138 D CA -1.086 53.037 54.000 0.205 0.000 0.790 138 D CB 1.475 42.477 40.800 0.336 0.000 1.155 138 D HN 0.142 8.650 8.370 0.229 0.000 0.456 139 V N -2.427 117.584 119.914 0.161 0.000 2.901 139 V HA -0.012 nan 4.120 nan 0.000 0.307 139 V C -1.106 175.031 176.094 0.071 0.000 1.084 139 V CA 0.288 62.663 62.300 0.124 0.000 1.184 139 V CB -0.046 31.838 31.823 0.102 0.000 0.941 139 V HN -0.812 7.471 8.190 0.154 0.000 0.493 140 R N 2.246 122.774 120.500 0.047 0.000 2.533 140 R HA 0.369 nan 4.340 nan 0.000 0.288 140 R C -0.254 176.026 176.300 -0.034 0.000 1.039 140 R CA -0.803 55.298 56.100 0.002 0.000 0.909 140 R CB 0.995 31.309 30.300 0.024 0.000 1.195 140 R HN 0.111 8.421 8.270 0.066 0.000 0.438 149 S N -0.991 114.658 115.700 -0.085 0.000 2.608 149 S HA 0.049 nan 4.470 nan 0.000 0.261 149 S C 1.379 175.890 174.600 -0.148 0.000 1.314 149 S CA -0.217 57.931 58.200 -0.087 0.000 0.992 149 S CB 1.101 64.254 63.200 -0.079 0.000 0.935 149 S HN -0.067 8.418 8.310 -0.085 -0.226 0.564 150 T N 3.309 117.778 114.554 -0.140 0.000 2.821 150 T HA -0.168 nan 4.350 nan 0.000 0.267 150 T C 1.918 176.468 174.700 -0.250 0.000 1.046 150 T CA 3.521 65.499 62.100 -0.203 0.000 1.139 150 T CB -0.573 68.192 68.868 -0.172 0.000 0.871 150 T HN 0.454 8.639 8.240 -0.092 0.000 0.454 151 A N 0.909 123.612 122.820 -0.196 0.000 1.933 151 A HA -0.152 nan 4.320 nan 0.000 0.218 151 A C 2.271 179.720 177.584 -0.224 0.000 1.175 151 A CA 3.058 54.977 52.037 -0.197 0.000 0.628 151 A CB -0.767 18.150 19.000 -0.138 0.000 0.814 151 A HN 0.298 8.349 8.150 -0.152 0.008 0.444 152 D N -0.409 119.864 120.400 -0.211 0.000 2.097 152 D HA -0.234 nan 4.640 nan 0.000 0.195 152 D C 2.289 178.386 176.300 -0.337 0.000 0.989 152 D CA 3.102 56.967 54.000 -0.226 0.000 0.827 152 D CB -0.337 40.354 40.800 -0.182 0.000 0.966 152 D HN -0.566 7.605 8.370 -0.182 0.090 0.456 153 L N -0.751 120.226 121.223 -0.409 0.000 1.970 153 L HA -0.422 nan 4.340 nan 0.000 0.212 153 L C 2.123 178.438 176.870 -0.924 0.000 1.071 153 L CA 3.175 57.599 54.840 -0.694 0.000 0.751 153 L CB -0.249 41.495 42.059 -0.526 0.000 0.889 153 L HN -0.404 7.627 8.230 -0.331 0.000 0.432 154 L N -2.785 118.065 121.223 -0.622 0.000 2.043 154 L HA -0.535 nan 4.340 nan 0.000 0.212 154 L C 2.595 179.246 176.870 -0.365 0.000 1.075 154 L CA 3.382 57.899 54.840 -0.539 0.000 0.752 154 L CB -0.934 40.852 42.059 -0.456 0.000 0.891 154 L HN 0.103 8.031 8.230 -0.503 0.000 0.432 155 S N -1.891 113.622 115.700 -0.312 0.000 2.382 155 S HA -0.332 nan 4.470 nan 0.000 0.228 155 S C 2.186 176.666 174.600 -0.199 0.000 1.027 155 S CA 3.784 61.858 58.200 -0.210 0.000 0.991 155 S CB -0.629 62.459 63.200 -0.185 0.000 0.823 155 S HN -0.191 7.918 8.310 -0.328 0.005 0.469 156 N N 1.554 120.063 118.700 -0.317 0.000 2.142 156 N HA -0.239 nan 4.740 nan 0.000 0.186 156 N C 2.621 178.072 175.510 -0.098 0.000 1.023 156 N CA 3.226 56.128 53.050 -0.246 0.000 0.852 156 N CB 0.029 38.297 38.487 -0.366 0.000 0.998 156 N HN -0.633 7.371 8.380 -0.439 0.113 0.424 157 Y N -0.705 119.560 120.300 -0.059 0.000 2.242 157 Y HA -0.311 nan 4.550 nan 0.000 0.291 157 Y C 1.798 177.688 175.900 -0.017 0.000 1.137 157 Y CA 1.275 59.362 58.100 -0.022 0.000 1.181 157 Y CB -1.111 37.315 38.460 -0.056 0.000 0.989 157 Y HN 0.144 8.044 8.280 -0.634 0.000 0.527 158 A N -0.384 122.480 122.820 0.073 0.000 1.877 158 A HA -0.295 nan 4.320 nan 0.000 0.216 158 A C 1.870 179.481 177.584 0.044 0.000 1.186 158 A CA 2.990 55.055 52.037 0.047 0.000 0.620 158 A CB -0.864 18.131 19.000 -0.008 0.000 0.822 158 A HN 0.347 8.291 8.150 -0.017 0.196 0.443 159 L N -1.886 119.352 121.223 0.025 0.000 2.046 159 L HA -0.359 nan 4.340 nan 0.000 0.208 159 L C 1.992 178.899 176.870 0.061 0.000 1.077 159 L CA 2.756 57.617 54.840 0.034 0.000 0.747 159 L CB -0.323 41.747 42.059 0.020 0.000 0.896 159 L HN -0.360 7.867 8.230 -0.005 0.000 0.432 160 Q N -1.838 118.014 119.800 0.088 0.000 2.170 160 Q HA -0.430 nan 4.340 nan 0.000 0.203 160 Q C 2.618 178.663 176.000 0.075 0.000 0.976 160 Q CA 3.384 59.246 55.803 0.099 0.000 0.858 160 Q CB -0.459 28.367 28.738 0.147 0.000 0.907 160 Q HN 0.072 8.402 8.270 0.099 0.000 0.433 161 N N -0.231 118.514 118.700 0.074 0.000 2.270 161 N HA -0.146 nan 4.740 nan 0.000 0.181 161 N C 2.503 178.026 175.510 0.022 0.000 1.016 161 N CA 2.676 55.757 53.050 0.050 0.000 0.870 161 N CB -0.271 38.256 38.487 0.066 0.000 0.979 161 N HN -0.393 8.035 8.380 0.093 0.007 0.431 162 V N 1.913 121.844 119.914 0.028 0.000 2.667 162 V HA -0.340 nan 4.120 nan 0.000 0.252 162 V C 1.456 177.558 176.094 0.013 0.000 1.065 162 V CA 3.996 66.305 62.300 0.016 0.000 1.083 162 V CB -0.613 31.224 31.823 0.023 0.000 0.692 162 V HN -0.416 7.707 8.190 0.040 0.091 0.468 163 M N -0.346 119.271 119.600 0.028 0.000 2.086 163 M HA -0.478 nan 4.480 nan 0.000 0.261 163 M C 2.051 178.348 176.300 -0.006 0.000 1.067 163 M CA 4.856 60.175 55.300 0.032 0.000 1.116 163 M CB -0.096 32.538 32.600 0.057 0.000 1.348 163 M HN -0.489 7.704 8.290 0.040 0.121 0.407 164 I N -1.209 119.343 120.570 -0.029 0.000 2.252 164 I HA -0.529 nan 4.170 nan 0.000 0.245 164 I C 2.265 178.298 176.117 -0.141 0.000 1.102 164 I CA 3.964 65.196 61.300 -0.113 0.000 1.385 164 I CB -0.367 37.548 38.000 -0.141 0.000 1.064 164 I HN -0.537 7.670 8.210 -0.004 0.000 0.414 165 S N 0.517 116.164 115.700 -0.089 0.000 2.383 165 S HA -0.280 nan 4.470 nan 0.000 0.227 165 S C 1.446 176.009 174.600 -0.062 0.000 1.026 165 S CA 3.169 61.322 58.200 -0.080 0.000 0.981 165 S CB 0.089 63.259 63.200 -0.050 0.000 0.818 165 S HN -0.248 8.027 8.310 -0.058 0.000 0.472 166 I N 0.710 121.254 120.570 -0.043 0.000 2.270 166 I HA -0.194 nan 4.170 nan 0.000 0.239 166 I C 1.066 177.161 176.117 -0.038 0.000 1.080 166 I CA 2.196 63.476 61.300 -0.034 0.000 1.383 166 I CB 0.363 38.352 38.000 -0.019 0.000 1.097 166 I HN -0.316 7.874 8.210 -0.034 0.000 0.420 167 L N -3.321 117.882 121.223 -0.033 0.000 2.131 167 L HA -0.177 nan 4.340 nan 0.000 0.210 167 L C -0.178 176.666 176.870 -0.044 0.000 1.092 167 L CA 0.620 55.444 54.840 -0.027 0.000 0.759 167 L CB 0.055 42.108 42.059 -0.009 0.000 0.903 167 L HN -0.065 8.148 8.230 -0.027 0.000 0.435 168 N N -1.312 117.337 118.700 -0.084 0.000 2.641 168 N HA -0.299 nan 4.740 nan 0.000 0.267 168 N C -2.168 173.289 175.510 -0.089 0.000 1.087 168 N CA -0.426 52.553 53.050 -0.118 0.000 0.731 168 N CB -0.387 38.056 38.487 -0.073 0.000 0.886 168 N HN -0.349 7.853 8.380 -0.094 0.122 0.547 169 P HA 0.265 nan 4.420 nan 0.000 0.278 169 P C -0.516 176.848 177.300 0.106 0.000 1.266 169 P CA -0.806 62.300 63.100 0.010 0.000 0.807 169 P CB 1.093 32.829 31.700 0.060 0.000 1.094 170 V N -7.922 112.081 119.914 0.148 0.000 3.235 170 V HA 0.241 nan 4.120 nan 0.000 0.259 170 V C -1.164 175.096 176.094 0.276 0.000 1.133 170 V CA -0.330 62.081 62.300 0.185 0.000 1.128 170 V CB 0.125 31.990 31.823 0.069 0.000 0.757 170 V HN 0.797 8.940 8.190 0.093 0.103 0.469 171 A N -2.902 120.109 122.820 0.318 0.000 2.608 171 A HA 0.666 nan 4.320 nan 0.000 0.292 171 A C -2.865 174.954 177.584 0.390 0.000 1.066 171 A CA 0.231 52.430 52.037 0.270 0.000 0.676 171 A CB 2.285 21.375 19.000 0.149 0.000 1.277 171 A HN -0.764 7.521 8.150 0.273 0.029 0.413 172 S N -1.659 114.230 115.700 0.315 0.000 2.556 172 S HA 0.746 nan 4.470 nan 0.000 0.271 172 S C -1.831 172.605 174.600 -0.274 0.000 1.135 172 S CA -0.758 57.536 58.200 0.157 0.000 0.858 172 S CB 3.462 66.808 63.200 0.244 0.000 1.114 172 S HN 0.905 9.218 8.310 0.176 0.103 0.468 173 S N 1.556 116.984 115.700 -0.454 0.000 2.647 173 S HA 0.702 nan 4.470 nan 0.000 0.300 173 S C -2.216 172.227 174.600 -0.262 0.000 1.129 173 S CA -1.118 56.686 58.200 -0.660 0.000 1.029 173 S CB 0.954 63.530 63.200 -1.039 0.000 1.007 173 S HN 0.560 8.727 8.310 -0.239 0.000 0.484 174 L N 5.101 126.241 121.223 -0.139 0.000 2.381 174 L HA 0.486 nan 4.340 nan 0.000 0.268 174 L C -1.637 175.276 176.870 0.072 0.000 0.997 174 L CA -1.555 53.279 54.840 -0.010 0.000 0.818 174 L CB 3.989 46.061 42.059 0.022 0.000 1.310 174 L HN 0.982 9.007 8.230 -0.152 0.114 0.416 175 K N 2.946 123.425 120.400 0.132 0.000 2.412 175 K HA -0.022 nan 4.320 nan 0.000 0.281 175 K C -1.220 175.572 176.600 0.320 0.000 1.027 175 K CA 0.943 57.341 56.287 0.184 0.000 0.989 175 K CB 0.773 33.380 32.500 0.180 0.000 0.935 175 K HN 0.262 8.586 8.250 0.123 0.000 0.475 176 W N 8.175 129.480 121.300 0.009 0.000 3.036 176 W HA 0.062 nan 4.660 nan 0.000 0.337 176 W C -3.236 173.217 176.519 -0.110 0.000 1.055 176 W CA -1.064 56.220 57.345 -0.103 0.000 1.248 176 W CB 3.300 32.642 29.460 -0.197 0.000 1.335 176 W HN 0.426 8.723 8.180 0.196 0.000 0.446 177 R N 8.265 128.323 120.500 -0.736 0.000 2.510 177 R HA 0.416 nan 4.340 nan 0.000 0.294 177 R C -2.176 173.430 176.300 -1.157 0.000 1.056 177 R CA -1.121 54.442 56.100 -0.894 0.000 0.918 177 R CB 3.519 33.605 30.300 -0.358 0.000 1.187 177 R HN 0.283 8.408 8.270 -0.243 0.000 0.437 178 C N 7.210 125.587 119.300 -1.540 0.000 2.653 178 C HA 0.132 nan 4.460 nan 0.000 0.421 178 C C -1.455 173.301 174.990 -0.389 0.000 1.334 178 C CA -2.161 56.291 59.018 -0.943 0.000 1.885 178 C CB -0.746 26.442 27.740 -0.920 0.000 2.645 178 C HN 0.704 7.965 8.230 -1.615 0.000 0.601 179 P HA 0.017 nan 4.420 nan 0.000 0.270 179 P C -1.832 175.429 177.300 -0.065 0.000 1.223 179 P CA 0.043 63.032 63.100 -0.186 0.000 0.785 179 P CB 0.651 32.342 31.700 -0.016 0.000 0.923 180 F N -0.218 119.796 119.950 0.106 0.000 2.495 180 F HA 0.051 nan 4.527 nan 0.000 0.365 180 F C 0.963 176.871 175.800 0.180 0.000 1.090 180 F CA -2.187 55.848 58.000 0.058 0.000 1.235 180 F CB -1.068 37.910 39.000 -0.036 0.000 1.119 180 F HN 0.271 8.242 8.300 -0.548 0.000 0.562 181 P HA -0.286 nan 4.420 nan 0.000 0.216 181 P C 0.529 177.962 177.300 0.222 0.000 1.153 181 P CA 2.720 65.939 63.100 0.198 0.000 0.858 181 P CB -0.417 31.307 31.700 0.040 0.000 0.789 182 D N -5.252 115.258 120.400 0.184 0.000 2.371 182 D HA -0.113 nan 4.640 nan 0.000 0.234 182 D C 0.386 176.797 176.300 0.184 0.000 1.049 182 D CA 0.940 55.030 54.000 0.149 0.000 0.907 182 D CB -1.486 39.367 40.800 0.088 0.000 0.891 182 D HN 0.387 8.848 8.370 0.168 0.010 0.531 183 Q N -2.720 117.233 119.800 0.255 0.000 2.088 183 Q HA 0.099 nan 4.340 nan 0.000 0.270 183 Q C -1.513 174.622 176.000 0.226 0.000 0.854 183 Q CA -1.100 54.826 55.803 0.206 0.000 1.104 183 Q CB 1.222 30.080 28.738 0.199 0.000 1.251 183 Q HN -0.201 8.047 8.270 0.320 0.214 0.436 184 W N 0.494 121.838 121.300 0.073 0.000 2.216 184 W HA -0.094 nan 4.660 nan 0.000 0.326 184 W C -1.183 175.377 176.519 0.068 0.000 1.319 184 W CA 1.685 59.078 57.345 0.080 0.000 1.213 184 W CB 0.682 30.192 29.460 0.084 0.000 1.171 184 W HN -0.556 7.879 8.180 0.426 0.000 0.557 185 I N 1.940 122.220 120.570 -0.482 0.000 3.366 185 I HA -0.048 nan 4.170 nan 0.000 0.267 185 I C -1.124 174.820 176.117 -0.287 0.000 1.149 185 I CA 0.641 61.770 61.300 -0.284 0.000 1.436 185 I CB 1.206 39.052 38.000 -0.257 0.000 1.379 185 I HN 0.057 7.692 8.210 -0.958 0.000 0.460 186 K N -2.676 117.391 120.400 -0.555 0.000 2.642 186 K HA 0.084 nan 4.320 nan 0.000 0.290 186 K C -2.400 174.188 176.600 -0.020 0.000 1.006 186 K CA -1.408 54.796 56.287 -0.138 0.000 0.869 186 K CB 2.844 35.337 32.500 -0.012 0.000 1.499 186 K HN -0.614 7.079 8.250 -0.928 0.000 0.403 187 D N -0.576 120.032 120.400 0.347 0.000 2.362 187 D HA 0.242 nan 4.640 nan 0.000 0.242 187 D C -1.120 175.370 176.300 0.316 0.000 1.132 187 D CA 0.437 54.676 54.000 0.398 0.000 0.907 187 D CB 0.440 41.391 40.800 0.252 0.000 1.195 187 D HN -0.020 8.543 8.370 0.322 0.000 0.429 188 F N -2.810 117.186 119.950 0.077 0.000 2.715 188 F HA 0.311 nan 4.527 nan 0.000 0.318 188 F C -2.533 173.221 175.800 -0.078 0.000 1.141 188 F CA -1.853 56.188 58.000 0.068 0.000 0.950 188 F CB 2.139 41.184 39.000 0.075 0.000 1.374 188 F HN 0.010 8.106 8.300 -0.341 0.000 0.477 189 Y N -1.730 118.681 120.300 0.184 0.000 2.409 189 Y HA 0.758 nan 4.550 nan 0.000 0.339 189 Y C -0.968 174.961 175.900 0.048 0.000 1.033 189 Y CA -0.591 57.526 58.100 0.028 0.000 1.094 189 Y CB 2.356 40.837 38.460 0.035 0.000 1.210 189 Y HN -0.111 8.522 8.280 0.587 0.000 0.456 190 I N -2.634 117.923 120.570 -0.021 0.000 3.042 190 I HA 0.708 nan 4.170 nan 0.000 0.310 190 I C -2.697 173.369 176.117 -0.084 0.000 1.117 190 I CA -4.035 57.175 61.300 -0.150 0.000 1.003 190 I CB 2.537 40.161 38.000 -0.626 0.000 1.228 190 I HN 0.709 8.854 8.210 -0.109 0.000 0.443 191 P HA 0.009 nan 4.420 nan 0.000 0.271 191 P C -1.808 175.485 177.300 -0.010 0.000 1.218 191 P CA -0.216 62.905 63.100 0.035 0.000 0.780 191 P CB 0.418 32.175 31.700 0.095 0.000 0.901 192 H N 4.796 123.855 119.070 -0.018 0.000 2.803 192 H HA -0.146 nan 4.556 nan 0.000 0.330 192 H C -1.056 174.229 175.328 -0.071 0.000 1.057 192 H CA 1.220 57.240 56.048 -0.046 0.000 1.458 192 H CB 0.982 30.737 29.762 -0.012 0.000 1.470 192 H HN 0.181 8.594 8.280 0.221 0.000 0.560 193 G N 2.989 111.425 108.800 -0.606 0.000 2.430 193 G HA2 0.055 nan 3.960 nan 0.000 0.300 193 G HA3 0.055 nan 3.960 nan 0.000 0.300 193 G C -2.867 171.837 174.900 -0.327 0.000 1.330 193 G CA -0.146 44.696 45.100 -0.430 0.000 0.813 193 G HN -0.189 7.728 8.290 -0.622 0.000 0.487 194 N N 0.450 119.043 118.700 -0.178 0.000 2.472 194 N HA 0.216 nan 4.740 nan 0.000 0.277 194 N C -0.062 175.548 175.510 0.167 0.000 1.081 194 N CA 0.061 53.059 53.050 -0.086 0.000 0.973 194 N CB 0.968 39.337 38.487 -0.197 0.000 1.105 194 N HN 0.087 8.377 8.380 -0.150 0.000 0.470 195 K N 4.631 125.211 120.400 0.300 0.000 2.142 195 K HA 0.044 nan 4.320 nan 0.000 0.250 195 K C -1.039 175.878 176.600 0.529 0.000 1.148 195 K CA -1.663 54.869 56.287 0.408 0.000 1.040 195 K CB -1.344 31.437 32.500 0.469 0.000 1.569 195 K HN 0.354 8.747 8.250 0.238 0.000 0.361 196 M N 4.818 124.688 119.600 0.449 0.000 2.246 196 M HA -0.028 nan 4.480 nan 0.000 0.350 196 M C -1.732 174.658 176.300 0.149 0.000 1.406 196 M CA 0.484 55.934 55.300 0.249 0.000 1.089 196 M CB 0.763 33.533 32.600 0.284 0.000 1.782 196 M HN 0.185 8.706 8.290 0.385 0.000 0.457 197 L N 6.571 127.838 121.223 0.072 0.000 2.397 197 L HA 0.117 nan 4.340 nan 0.000 0.271 197 L C -1.268 175.668 176.870 0.110 0.000 1.148 197 L CA -0.354 54.576 54.840 0.150 0.000 0.825 197 L CB 0.106 42.270 42.059 0.175 0.000 1.117 197 L HN 0.540 8.624 8.230 -0.068 0.105 0.456 198 Q N 3.029 122.884 119.800 0.092 0.000 2.372 198 Q HA 0.377 nan 4.340 nan 0.000 0.259 198 Q C -2.092 173.849 176.000 -0.099 0.000 0.993 198 Q CA -2.997 52.785 55.803 -0.035 0.000 0.854 198 Q CB 0.615 29.359 28.738 0.009 0.000 1.231 198 Q HN 0.430 8.774 8.270 0.123 0.000 0.462 199 P HA 0.006 nan 4.420 nan 0.000 0.274 199 P C -0.831 176.353 177.300 -0.193 0.000 1.231 199 P CA -0.122 62.733 63.100 -0.409 0.000 0.790 199 P CB 0.382 31.660 31.700 -0.703 0.000 0.951 200 F N -4.216 115.678 119.950 -0.094 0.000 2.953 200 F HA -0.525 nan 4.527 nan 0.000 0.292 200 F C -0.645 175.121 175.800 -0.056 0.000 0.747 200 F CA 1.057 59.006 58.000 -0.085 0.000 1.222 200 F CB -2.241 36.685 39.000 -0.124 0.000 1.457 200 F HN -0.005 8.189 8.300 -0.634 -0.274 0.383 201 A N -1.270 121.570 122.820 0.032 0.000 2.313 201 A HA 0.208 nan 4.320 nan 0.000 0.261 201 A C -2.179 175.419 177.584 0.024 0.000 1.090 201 A CA -1.261 50.798 52.037 0.036 0.000 0.807 201 A CB 0.045 19.062 19.000 0.028 0.000 1.055 201 A HN -0.668 7.414 8.150 -0.030 0.050 0.492 202 P HA -0.153 nan 4.420 nan 0.000 0.267 202 P C 0.923 178.211 177.300 -0.021 0.000 1.201 202 P CA 0.463 63.583 63.100 0.032 0.000 0.775 202 P CB -0.080 31.659 31.700 0.065 0.000 0.854 203 S N 3.110 118.773 115.700 -0.062 0.000 2.393 203 S HA -0.490 nan 4.470 nan 0.000 0.234 203 S C 0.898 175.164 174.600 -0.557 0.000 1.064 203 S CA 3.623 61.661 58.200 -0.270 0.000 1.088 203 S CB 0.153 63.238 63.200 -0.192 0.000 0.939 203 S HN 0.558 8.736 8.310 -0.016 0.122 0.448 204 Y N -3.989 116.343 120.300 0.054 0.000 2.696 204 Y HA 0.058 nan 4.550 nan 0.000 0.260 204 Y C -1.206 174.782 175.900 0.146 0.000 1.165 204 Y CA -1.630 56.526 58.100 0.093 0.000 1.189 204 Y CB -0.278 38.254 38.460 0.120 0.000 1.180 204 Y HN -0.575 7.765 8.280 0.118 0.011 0.538 205 S N 1.644 117.439 115.700 0.158 0.000 2.562 205 S HA -0.077 nan 4.470 nan 0.000 0.281 205 S C 0.249 174.938 174.600 0.149 0.000 1.333 205 S CA 0.016 58.306 58.200 0.150 0.000 1.052 205 S CB 1.440 64.693 63.200 0.087 0.000 0.884 205 S HN -0.494 7.676 8.310 0.067 0.180 0.506 206 A N 5.616 128.521 122.820 0.141 0.000 2.574 206 A HA 0.258 nan 4.320 nan 0.000 0.283 206 A C -1.401 176.156 177.584 -0.046 0.000 1.270 206 A CA -0.856 51.241 52.037 0.100 0.000 0.945 206 A CB 0.574 19.662 19.000 0.146 0.000 1.127 206 A HN 0.332 8.565 8.150 0.139 0.000 0.522 207 E N -0.486 119.697 120.200 -0.028 0.000 2.301 207 E HA 0.471 nan 4.350 nan 0.000 0.275 207 E C -1.019 175.567 176.600 -0.022 0.000 1.030 207 E CA -0.593 55.759 56.400 -0.079 0.000 0.852 207 E CB 1.599 31.288 29.700 -0.019 0.000 1.060 207 E HN -0.930 7.371 8.360 0.028 0.076 0.401 208 M N 0.644 120.225 119.600 -0.032 0.000 2.948 208 M HA 0.703 nan 4.480 nan 0.000 0.278 208 M C -1.945 174.432 176.300 0.128 0.000 1.293 208 M CA -1.194 54.155 55.300 0.081 0.000 0.777 208 M CB 4.212 36.901 32.600 0.148 0.000 1.713 208 M HN 0.811 9.035 8.290 -0.110 0.000 0.444 209 R N -3.087 117.509 120.500 0.160 0.000 2.534 209 R HA 0.770 nan 4.340 nan 0.000 0.301 209 R C -1.929 174.455 176.300 0.140 0.000 0.961 209 R CA -2.396 53.783 56.100 0.131 0.000 0.871 209 R CB 1.724 32.068 30.300 0.072 0.000 1.170 209 R HN 0.297 8.672 8.270 0.175 0.000 0.446 210 L N 4.518 125.791 121.223 0.083 0.000 2.260 210 L HA 0.453 nan 4.340 nan 0.000 0.289 210 L C -1.923 174.889 176.870 -0.096 0.000 1.057 210 L CA -0.996 53.844 54.840 -0.001 0.000 0.811 210 L CB 1.313 43.312 42.059 -0.100 0.000 1.184 210 L HN 0.783 8.956 8.230 0.085 0.109 0.429 211 L N 7.862 129.043 121.223 -0.069 0.000 2.298 211 L HA 0.525 nan 4.340 nan 0.000 0.284 211 L C -1.372 175.439 176.870 -0.098 0.000 1.013 211 L CA -0.943 53.829 54.840 -0.114 0.000 0.824 211 L CB 0.548 42.646 42.059 0.064 0.000 1.221 211 L HN 0.533 8.765 8.230 0.003 0.000 0.418 212 S N 3.996 119.612 115.700 -0.140 0.000 2.548 212 S HA 0.463 nan 4.470 nan 0.000 0.286 212 S C -1.798 172.556 174.600 -0.409 0.000 1.098 212 S CA -0.845 57.163 58.200 -0.319 0.000 0.930 212 S CB 3.132 66.038 63.200 -0.490 0.000 1.070 212 S HN 0.657 8.895 8.310 -0.120 0.000 0.480 213 I N 2.236 122.534 120.570 -0.453 0.000 2.436 213 I HA 0.312 nan 4.170 nan 0.000 0.289 213 I C -1.238 174.633 176.117 -0.410 0.000 1.010 213 I CA -0.825 60.290 61.300 -0.310 0.000 1.098 213 I CB 2.606 40.539 38.000 -0.112 0.000 1.266 213 I HN 0.186 8.161 8.210 -0.391 0.000 0.434 214 Y N 7.418 127.748 120.300 0.050 0.000 2.335 214 Y HA 0.124 nan 4.550 nan 0.000 0.339 214 Y C -0.262 175.659 175.900 0.034 0.000 0.987 214 Y CA -0.649 57.476 58.100 0.042 0.000 1.140 214 Y CB 0.695 39.175 38.460 0.034 0.000 1.173 214 Y HN 0.403 8.605 8.280 0.086 0.130 0.486 215 T N 5.874 120.527 114.554 0.165 0.000 2.859 215 T HA 0.302 nan 4.350 nan 0.000 0.281 215 T C -0.176 174.578 174.700 0.090 0.000 1.005 215 T CA -0.757 61.403 62.100 0.101 0.000 1.025 215 T CB 1.733 70.640 68.868 0.066 0.000 0.977 215 T HN 0.465 8.809 8.240 0.174 0.000 0.458 216 G N 3.720 112.556 108.800 0.061 0.000 2.575 216 G HA2 -0.326 nan 3.960 nan 0.000 0.267 216 G HA3 -0.326 nan 3.960 nan 0.000 0.267 216 G C -1.217 173.710 174.900 0.045 0.000 1.264 216 G CA 0.494 45.620 45.100 0.043 0.000 0.935 216 G HN 0.045 8.368 8.290 0.054 0.000 0.568 217 E N 0.985 121.203 120.200 0.029 0.000 2.569 217 E HA 0.029 nan 4.350 nan 0.000 0.205 217 E C -0.787 175.821 176.600 0.013 0.000 1.006 217 E CA -0.593 55.816 56.400 0.015 0.000 0.985 217 E CB 0.223 29.926 29.700 0.004 0.000 1.060 217 E HN 0.290 8.665 8.360 0.024 0.000 0.460 218 N N 1.475 120.196 118.700 0.035 0.000 2.476 218 N HA 0.052 nan 4.740 nan 0.000 0.275 218 N C -1.259 174.288 175.510 0.062 0.000 1.190 218 N CA 0.125 53.196 53.050 0.035 0.000 0.977 218 N CB 0.966 39.476 38.487 0.038 0.000 1.200 218 N HN -0.668 7.665 8.380 0.050 0.077 0.515 219 M N 0.923 120.553 119.600 0.049 0.000 2.098 219 M HA 0.023 nan 4.480 nan 0.000 0.265 219 M C -1.465 174.881 176.300 0.077 0.000 0.940 219 M CA -0.060 55.286 55.300 0.076 0.000 1.007 219 M CB 1.557 34.155 32.600 -0.003 0.000 1.823 219 M HN -0.002 8.303 8.290 0.026 0.000 0.453 220 R N 7.558 128.129 120.500 0.118 0.000 2.265 220 R HA 0.235 nan 4.340 nan 0.000 0.314 220 R C -1.669 174.707 176.300 0.127 0.000 1.053 220 R CA -0.479 55.667 56.100 0.077 0.000 0.931 220 R CB 0.733 31.035 30.300 0.003 0.000 1.024 220 R HN 0.232 8.610 8.270 0.180 0.000 0.457 221 L N 3.645 124.937 121.223 0.114 0.000 2.322 221 L HA 0.732 nan 4.340 nan 0.000 0.269 221 L C -0.683 176.331 176.870 0.241 0.000 1.012 221 L CA -1.258 53.692 54.840 0.182 0.000 0.815 221 L CB 3.056 45.225 42.059 0.183 0.000 1.295 221 L HN 0.284 8.561 8.230 0.078 0.000 0.438 222 T N -1.575 113.101 114.554 0.203 0.000 2.886 222 T HA 0.384 nan 4.350 nan 0.000 0.292 222 T C -1.455 173.088 174.700 -0.262 0.000 1.012 222 T CA -1.583 60.549 62.100 0.053 0.000 0.982 222 T CB 2.832 71.708 68.868 0.013 0.000 1.018 222 T HN 0.679 9.010 8.240 0.151 0.000 0.451 223 R N 3.881 124.039 120.500 -0.570 0.000 2.441 223 R HA 0.618 nan 4.340 nan 0.000 0.284 223 R C -1.099 174.883 176.300 -0.529 0.000 1.070 223 R CA 0.299 55.788 56.100 -1.019 0.000 1.047 223 R CB 1.143 30.911 30.300 -0.886 0.000 1.016 223 R HN 0.302 8.393 8.270 -0.299 0.000 0.477 224 V N 7.188 126.765 119.914 -0.561 0.000 2.483 224 V HA 0.524 nan 4.120 nan 0.000 0.297 224 V C -1.933 174.087 176.094 -0.124 0.000 1.027 224 V CA -2.141 59.942 62.300 -0.362 0.000 0.855 224 V CB 3.194 34.745 31.823 -0.454 0.000 0.995 224 V HN 0.834 8.508 8.190 -0.695 0.098 0.424 225 T N 4.055 118.552 114.554 -0.095 0.000 2.948 225 T HA 0.616 nan 4.350 nan 0.000 0.285 225 T C -0.042 174.190 174.700 -0.779 0.000 1.019 225 T CA -1.890 60.113 62.100 -0.161 0.000 1.013 225 T CB 2.995 71.765 68.868 -0.163 0.000 1.117 225 T HN 0.341 8.853 8.240 -0.132 -0.351 0.533 226 K N 1.101 120.678 120.400 -1.372 0.000 2.152 226 K HA -0.429 nan 4.320 nan 0.000 0.206 226 K C 1.608 177.794 176.600 -0.690 0.000 1.048 226 K CA 4.053 59.345 56.287 -1.659 0.000 0.933 226 K CB -0.071 31.606 32.500 -1.372 0.000 0.721 226 K HN 0.488 8.167 8.250 -0.952 0.000 0.447 227 S N -3.059 112.382 115.700 -0.432 0.000 2.423 227 S HA -0.238 nan 4.470 nan 0.000 0.231 227 S C 2.012 176.501 174.600 -0.183 0.000 1.014 227 S CA 3.062 61.120 58.200 -0.238 0.000 0.965 227 S CB -0.792 62.307 63.200 -0.167 0.000 0.785 227 S HN -0.205 7.843 8.310 -0.417 0.011 0.495 228 D N 2.979 123.260 120.400 -0.199 0.000 2.149 228 D HA -0.183 nan 4.640 nan 0.000 0.201 228 D C 1.662 177.971 176.300 0.014 0.000 0.972 228 D CA 2.883 56.819 54.000 -0.107 0.000 0.835 228 D CB -0.395 40.381 40.800 -0.040 0.000 0.966 228 D HN -0.734 7.347 8.370 -0.271 0.126 0.476 229 A N 0.123 122.914 122.820 -0.048 0.000 1.908 229 A HA -0.245 nan 4.320 nan 0.000 0.218 229 A C 2.296 179.931 177.584 0.085 0.000 1.181 229 A CA 3.277 55.365 52.037 0.084 0.000 0.627 229 A CB -0.614 18.341 19.000 -0.075 0.000 0.818 229 A HN -0.162 7.715 8.150 -0.294 0.096 0.445 230 V N -0.659 119.241 119.914 -0.024 0.000 2.343 230 V HA -0.520 nan 4.120 nan 0.000 0.247 230 V C 1.727 177.847 176.094 0.044 0.000 1.051 230 V CA 4.806 67.106 62.300 0.000 0.000 1.036 230 V CB -1.000 30.795 31.823 -0.047 0.000 0.654 230 V HN -0.056 7.982 8.190 -0.118 0.081 0.451 231 N N -0.263 118.446 118.700 0.016 0.000 2.120 231 N HA -0.356 nan 4.740 nan 0.000 0.188 231 N C 1.828 177.435 175.510 0.162 0.000 1.024 231 N CA 3.827 56.898 53.050 0.035 0.000 0.852 231 N CB 0.336 38.795 38.487 -0.047 0.000 1.003 231 N HN -0.656 7.633 8.380 -0.028 0.073 0.424 232 Y N -0.316 120.071 120.300 0.145 0.000 2.128 232 Y HA -0.446 nan 4.550 nan 0.000 0.284 232 Y C 1.845 177.856 175.900 0.185 0.000 1.154 232 Y CA 3.771 61.932 58.100 0.102 0.000 1.149 232 Y CB -0.451 37.914 38.460 -0.160 0.000 0.976 232 Y HN 0.253 8.577 8.280 0.075 0.000 0.505 233 A N -2.095 120.897 122.820 0.287 0.000 1.877 233 A HA -0.376 nan 4.320 nan 0.000 0.216 233 A C 2.209 179.958 177.584 0.274 0.000 1.186 233 A CA 3.153 55.314 52.037 0.207 0.000 0.620 233 A CB -0.780 18.251 19.000 0.051 0.000 0.822 233 A HN -0.084 8.219 8.150 0.255 0.000 0.443 234 K N -2.537 118.001 120.400 0.230 0.000 2.103 234 K HA -0.268 nan 4.320 nan 0.000 0.204 234 K C 3.020 179.790 176.600 0.283 0.000 1.052 234 K CA 3.107 59.539 56.287 0.241 0.000 0.945 234 K CB -0.074 32.505 32.500 0.131 0.000 0.722 234 K HN -0.367 7.992 8.250 0.182 0.000 0.443 235 K N 0.066 120.616 120.400 0.250 0.000 2.062 235 K HA -0.200 nan 4.320 nan 0.000 0.205 235 K C 2.410 179.173 176.600 0.271 0.000 1.051 235 K CA 2.561 58.961 56.287 0.188 0.000 0.941 235 K CB -0.167 32.343 32.500 0.018 0.000 0.719 235 K HN -0.253 8.155 8.250 0.263 0.000 0.440 236 M N -2.197 117.627 119.600 0.374 0.000 2.394 236 M HA -0.174 nan 4.480 nan 0.000 0.264 236 M C 2.366 178.845 176.300 0.299 0.000 1.073 236 M CA 1.403 56.900 55.300 0.328 0.000 1.111 236 M CB -1.157 31.654 32.600 0.352 0.000 1.401 236 M HN -0.109 8.441 8.290 0.435 0.000 0.448 237 Y N 1.415 121.884 120.300 0.282 0.000 2.243 237 Y HA -0.378 nan 4.550 nan 0.000 0.293 237 Y C 1.355 177.398 175.900 0.238 0.000 1.124 237 Y CA 4.397 62.680 58.100 0.305 0.000 1.159 237 Y CB 0.156 38.813 38.460 0.329 0.000 1.008 237 Y HN -0.457 7.993 8.280 0.491 0.125 0.527 238 Y N 0.469 120.829 120.300 0.100 0.000 2.200 238 Y HA -0.420 nan 4.550 nan 0.000 0.290 238 Y C 1.350 177.205 175.900 -0.075 0.000 1.137 238 Y CA 3.177 61.277 58.100 -0.000 0.000 1.163 238 Y CB -0.103 38.382 38.460 0.041 0.000 0.988 238 Y HN -0.410 8.139 8.280 0.449 0.000 0.518 239 L N -0.608 120.447 121.223 -0.280 0.000 2.012 239 L HA -0.489 nan 4.340 nan 0.000 0.210 239 L C 1.380 178.037 176.870 -0.355 0.000 1.073 239 L CA 3.566 58.191 54.840 -0.359 0.000 0.748 239 L CB -0.334 41.661 42.059 -0.106 0.000 0.891 239 L HN -0.107 8.140 8.230 0.027 0.000 0.431 240 N N -1.094 117.445 118.700 -0.267 0.000 2.135 240 N HA -0.259 nan 4.740 nan 0.000 0.186 240 N C 1.800 177.049 175.510 -0.434 0.000 1.027 240 N CA 2.774 55.607 53.050 -0.360 0.000 0.849 240 N CB -0.438 37.847 38.487 -0.338 0.000 1.002 240 N HN -0.580 7.703 8.380 -0.162 0.000 0.425 241 K N -0.572 119.595 120.400 -0.387 0.000 2.062 241 K HA -0.122 nan 4.320 nan 0.000 0.205 241 K C 1.355 177.818 176.600 -0.228 0.000 1.051 241 K CA 1.946 58.068 56.287 -0.274 0.000 0.941 241 K CB 0.449 32.683 32.500 -0.444 0.000 0.719 241 K HN -0.094 7.788 8.250 -0.435 0.107 0.440 242 I N -3.934 116.449 120.570 -0.312 0.000 2.900 242 I HA -0.011 nan 4.170 nan 0.000 0.251 242 I C 2.182 178.070 176.117 -0.381 0.000 1.102 242 I CA 0.715 61.842 61.300 -0.290 0.000 1.457 242 I CB 0.741 38.593 38.000 -0.247 0.000 1.285 242 I HN -0.280 7.581 8.210 -0.403 0.107 0.459 243 V N 1.807 121.367 119.914 -0.589 0.000 2.261 243 V HA -0.424 nan 4.120 nan 0.000 0.246 243 V C 2.305 177.947 176.094 -0.754 0.000 1.047 243 V CA 4.748 66.631 62.300 -0.695 0.000 1.015 243 V CB -0.862 30.492 31.823 -0.782 0.000 0.642 243 V HN -0.497 7.250 8.190 -0.739 0.000 0.446 244 R N -3.748 116.404 120.500 -0.581 0.000 2.293 244 R HA -0.284 nan 4.340 nan 0.000 0.219 244 R C 1.279 177.486 176.300 -0.154 0.000 1.091 244 R CA 2.681 58.587 56.100 -0.323 0.000 1.004 244 R CB -0.413 29.763 30.300 -0.207 0.000 0.865 244 R HN 0.288 8.249 8.270 -0.515 0.000 0.469 245 N N -3.266 115.319 118.700 -0.192 0.000 2.314 245 N HA 0.022 nan 4.740 nan 0.000 0.200 245 N C -0.429 175.041 175.510 -0.068 0.000 1.135 245 N CA 0.018 53.008 53.050 -0.100 0.000 0.835 245 N CB 0.226 38.653 38.487 -0.100 0.000 0.989 245 N HN -0.715 7.338 8.380 -0.272 0.164 0.478 246 K N -0.055 120.297 120.400 -0.079 0.000 2.144 246 K HA 0.210 nan 4.320 nan 0.000 0.270 246 K C -1.407 175.210 176.600 0.028 0.000 1.005 246 K CA -1.569 54.691 56.287 -0.044 0.000 0.932 246 K CB 1.127 33.573 32.500 -0.090 0.000 1.021 246 K HN -0.441 7.561 8.250 -0.131 0.170 0.462 247 V N 2.684 122.600 119.914 0.004 0.000 2.313 247 V HA 0.341 nan 4.120 nan 0.000 0.278 247 V C -0.767 175.310 176.094 -0.027 0.000 1.017 247 V CA -0.886 61.425 62.300 0.018 0.000 0.823 247 V CB 0.757 32.587 31.823 0.012 0.000 1.010 247 V HN 0.515 8.694 8.190 -0.019 0.000 0.443 248 V N 8.383 128.262 119.914 -0.058 0.000 2.302 248 V HA 0.152 nan 4.120 nan 0.000 0.244 248 V C 1.605 177.648 176.094 -0.086 0.000 1.160 248 V CA 0.356 62.541 62.300 -0.192 0.000 1.127 248 V CB -2.455 29.012 31.823 -0.593 0.000 1.253 248 V HN 0.345 8.532 8.190 -0.004 0.000 0.496 249 V N 4.553 124.426 119.914 -0.069 0.000 2.594 249 V HA -0.334 nan 4.120 nan 0.000 0.253 249 V C 0.382 176.456 176.094 -0.034 0.000 1.069 249 V CA 3.197 65.474 62.300 -0.039 0.000 1.082 249 V CB -0.635 31.166 31.823 -0.036 0.000 0.680 249 V HN 0.487 8.629 8.190 -0.079 0.000 0.469 250 N N -2.173 116.495 118.700 -0.054 0.000 2.461 250 N HA -0.139 nan 4.740 nan 0.000 0.188 250 N C -0.433 175.097 175.510 0.032 0.000 1.134 250 N CA 0.547 53.582 53.050 -0.025 0.000 0.878 250 N CB 0.516 38.982 38.487 -0.034 0.000 0.972 250 N HN -0.449 7.855 8.380 -0.092 0.021 0.456 251 F N 2.737 122.575 119.950 -0.187 0.000 2.377 251 F HA 0.064 nan 4.527 nan 0.000 0.360 251 F C -1.723 174.053 175.800 -0.039 0.000 1.147 251 F CA -2.272 55.635 58.000 -0.154 0.000 1.170 251 F CB 0.400 39.236 39.000 -0.274 0.000 1.339 251 F HN -0.257 7.877 8.300 0.049 0.196 0.552 252 D N 9.885 130.212 120.400 -0.121 0.000 2.416 252 D HA -0.042 nan 4.640 nan 0.000 0.240 252 D C -2.101 174.003 176.300 -0.328 0.000 1.250 252 D CA 0.163 54.054 54.000 -0.182 0.000 0.967 252 D CB -0.320 40.439 40.800 -0.069 0.000 1.059 252 D HN 0.167 8.553 8.370 0.026 0.000 0.512 253 Y N 4.517 124.420 120.300 -0.661 0.000 2.592 253 Y HA 0.170 nan 4.550 nan 0.000 0.334 253 Y C -1.987 173.663 175.900 -0.417 0.000 1.136 253 Y CA -2.079 55.615 58.100 -0.677 0.000 1.042 253 Y CB 1.620 39.201 38.460 -1.466 0.000 1.325 253 Y HN -0.579 7.468 8.280 -0.388 0.000 0.457 254 P HA -0.240 nan 4.420 nan 0.000 0.217 254 P C -1.881 175.229 177.300 -0.317 0.000 1.151 254 P CA 1.558 64.374 63.100 -0.474 0.000 0.849 254 P CB 0.432 31.781 31.700 -0.585 0.000 0.787 255 N N -3.752 114.809 118.700 -0.231 0.000 2.399 255 N HA 0.095 nan 4.740 nan 0.000 0.284 255 N C -0.992 174.574 175.510 0.094 0.000 1.025 255 N CA -0.695 52.235 53.050 -0.200 0.000 0.885 255 N CB 1.229 39.284 38.487 -0.721 0.000 1.339 255 N HN -0.209 8.059 8.380 -0.137 0.030 0.487 256 Q N 1.826 121.679 119.800 0.088 0.000 2.319 256 Q HA -0.018 nan 4.340 nan 0.000 0.202 256 Q C -0.755 175.413 176.000 0.280 0.000 0.896 256 Q CA 0.441 56.395 55.803 0.252 0.000 0.942 256 Q CB 0.693 29.490 28.738 0.099 0.000 1.083 256 Q HN 0.456 8.725 8.270 -0.002 0.000 0.510 257 E N 0.142 120.501 120.200 0.265 0.000 2.467 257 E HA -0.207 nan 4.350 nan 0.000 0.264 257 E C 0.454 177.240 176.600 0.311 0.000 1.020 257 E CA 1.310 57.879 56.400 0.281 0.000 0.945 257 E CB -0.051 29.868 29.700 0.364 0.000 0.942 257 E HN -0.308 8.168 8.360 0.193 0.000 0.449 258 Y N 5.749 126.101 120.300 0.086 0.000 2.102 258 Y HA -0.547 nan 4.550 nan 0.000 0.280 258 Y C 1.326 177.250 175.900 0.041 0.000 1.178 258 Y CA 4.648 62.770 58.100 0.036 0.000 1.146 258 Y CB 0.221 38.642 38.460 -0.064 0.000 0.968 258 Y HN 0.136 8.576 8.280 0.267 0.000 0.504 259 D N -1.947 118.423 120.400 -0.050 0.000 2.182 259 D HA -0.372 nan 4.640 nan 0.000 0.201 259 D C 2.439 178.469 176.300 -0.450 0.000 0.986 259 D CA 3.543 57.260 54.000 -0.471 0.000 0.847 259 D CB -0.713 39.478 40.800 -1.014 0.000 0.942 259 D HN 0.344 8.776 8.370 0.102 0.000 0.467 260 Y N -0.751 119.567 120.300 0.031 0.000 2.286 260 Y HA -0.316 nan 4.550 nan 0.000 0.293 260 Y C 1.915 177.894 175.900 0.131 0.000 1.124 260 Y CA 3.400 61.666 58.100 0.278 0.000 1.178 260 Y CB 0.036 38.777 38.460 0.469 0.000 1.010 260 Y HN -0.613 7.836 8.280 0.327 0.027 0.536 261 F N 0.686 120.527 119.950 -0.183 0.000 2.146 261 F HA -0.440 nan 4.527 nan 0.000 0.298 261 F C 1.406 176.922 175.800 -0.475 0.000 1.096 261 F CA 2.710 60.190 58.000 -0.868 0.000 1.275 261 F CB -0.048 38.382 39.000 -0.949 0.000 1.008 261 F HN -0.530 7.808 8.300 0.203 0.084 0.480 262 H N -0.111 118.555 119.070 -0.675 0.000 2.321 262 H HA -0.409 nan 4.556 nan 0.000 0.300 262 H C 2.332 177.457 175.328 -0.339 0.000 1.087 262 H CA 2.709 58.352 56.048 -0.675 0.000 1.319 262 H CB 0.641 29.984 29.762 -0.698 0.000 1.379 262 H HN 0.222 8.246 8.280 -0.426 0.000 0.501 263 M N -0.682 118.814 119.600 -0.173 0.000 2.159 263 M HA -0.493 nan 4.480 nan 0.000 0.263 263 M C 1.245 177.538 176.300 -0.012 0.000 1.063 263 M CA 3.596 58.852 55.300 -0.073 0.000 1.110 263 M CB -0.095 32.596 32.600 0.152 0.000 1.374 263 M HN -0.208 7.870 8.290 -0.171 0.109 0.411 264 Y N 0.518 120.749 120.300 -0.115 0.000 2.151 264 Y HA -0.534 nan 4.550 nan 0.000 0.284 264 Y C 1.581 177.378 175.900 -0.170 0.000 1.166 264 Y CA 4.416 62.429 58.100 -0.144 0.000 1.163 264 Y CB -0.108 38.257 38.460 -0.158 0.000 0.974 264 Y HN -0.158 8.188 8.280 0.109 0.000 0.511 265 F N -3.815 116.058 119.950 -0.128 0.000 2.216 265 F HA -0.359 nan 4.527 nan 0.000 0.300 265 F C 1.377 177.083 175.800 -0.155 0.000 1.085 265 F CA 3.887 61.790 58.000 -0.162 0.000 1.326 265 F CB -0.244 38.599 39.000 -0.262 0.000 1.027 265 F HN -0.753 7.721 8.300 0.291 0.000 0.497 266 M N -2.726 116.826 119.600 -0.080 0.000 2.193 266 M HA -0.236 nan 4.480 nan 0.000 0.265 266 M C 2.203 178.529 176.300 0.043 0.000 1.071 266 M CA 3.330 58.562 55.300 -0.114 0.000 1.140 266 M CB 0.200 32.589 32.600 -0.351 0.000 1.369 266 M HN -0.885 7.260 8.290 -0.091 0.090 0.423 267 L N -1.893 119.283 121.223 -0.078 0.000 2.275 267 L HA -0.273 nan 4.340 nan 0.000 0.215 267 L C 2.220 178.971 176.870 -0.199 0.000 1.119 267 L CA 2.414 57.187 54.840 -0.112 0.000 0.790 267 L CB -0.800 41.181 42.059 -0.130 0.000 0.919 267 L HN 0.253 8.416 8.230 -0.111 0.000 0.443 268 R N -2.134 118.188 120.500 -0.297 0.000 2.280 268 R HA -0.138 nan 4.340 nan 0.000 0.207 268 R C 1.404 177.580 176.300 -0.206 0.000 1.043 268 R CA 2.389 58.284 56.100 -0.340 0.000 1.006 268 R CB -0.728 29.286 30.300 -0.478 0.000 0.885 268 R HN -0.141 7.916 8.270 -0.307 0.030 0.467 269 T N -4.441 110.044 114.554 -0.115 0.000 3.086 269 T HA 0.154 nan 4.350 nan 0.000 0.250 269 T C -0.438 174.066 174.700 -0.326 0.000 1.074 269 T CA -0.267 61.748 62.100 -0.142 0.000 0.988 269 T CB 0.202 69.093 68.868 0.038 0.000 0.988 269 T HN -0.467 7.586 8.240 -0.044 0.160 0.530 270 V N 3.682 123.460 119.914 -0.226 0.000 2.583 270 V HA 0.144 nan 4.120 nan 0.000 0.287 270 V C -0.877 175.089 176.094 -0.213 0.000 1.051 270 V CA 0.247 62.436 62.300 -0.186 0.000 1.010 270 V CB 0.550 32.330 31.823 -0.072 0.000 0.988 270 V HN -0.736 7.188 8.190 -0.158 0.171 0.478 271 Y N 4.213 124.616 120.300 0.171 0.000 2.313 271 Y HA 0.224 nan 4.550 nan 0.000 0.332 271 Y C -0.424 175.576 175.900 0.167 0.000 1.071 271 Y CA -0.260 57.926 58.100 0.144 0.000 1.169 271 Y CB 0.731 39.264 38.460 0.122 0.000 1.192 271 Y HN -0.011 8.413 8.280 0.239 0.000 0.487 272 C N 4.417 123.875 119.300 0.262 0.000 2.707 272 C HA 0.239 nan 4.460 nan 0.000 0.313 272 C C 0.194 175.251 174.990 0.112 0.000 1.209 272 C CA -1.192 57.948 59.018 0.204 0.000 1.635 272 C CB 3.080 30.980 27.740 0.267 0.000 2.206 272 C HN 0.354 8.731 8.230 0.244 0.000 0.485 273 N N 1.502 120.227 118.700 0.040 0.000 2.216 273 N HA -0.112 nan 4.740 nan 0.000 0.183 273 N C 0.013 175.484 175.510 -0.065 0.000 1.017 273 N CA 1.798 54.841 53.050 -0.012 0.000 0.861 273 N CB 0.350 38.819 38.487 -0.029 0.000 0.986 273 N HN 0.132 8.538 8.380 0.043 0.000 0.428 274 K N 1.992 122.311 120.400 -0.135 0.000 2.379 274 K HA -0.034 nan 4.320 nan 0.000 0.284 274 K C -0.651 175.688 176.600 -0.435 0.000 1.044 274 K CA 0.201 56.273 56.287 -0.358 0.000 0.974 274 K CB 0.568 32.705 32.500 -0.605 0.000 0.962 274 K HN -0.541 7.655 8.250 -0.089 0.000 0.474 275 T N 4.744 119.059 114.554 -0.399 0.000 2.889 275 T HA 0.144 nan 4.350 nan 0.000 0.291 275 T C -0.677 173.735 174.700 -0.479 0.000 0.995 275 T CA 0.225 62.170 62.100 -0.257 0.000 1.092 275 T CB 0.546 69.339 68.868 -0.126 0.000 0.954 275 T HN 0.119 8.156 8.240 -0.337 0.000 0.506 276 F N 3.428 123.338 119.950 -0.066 0.000 2.546 276 F HA 0.475 nan 4.527 nan 0.000 0.320 276 F C -0.654 175.135 175.800 -0.018 0.000 1.076 276 F CA -3.205 54.764 58.000 -0.050 0.000 0.928 276 F CB 0.759 39.727 39.000 -0.053 0.000 1.189 276 F HN -0.205 8.207 8.300 0.186 0.000 0.465 277 P HA 0.006 nan 4.420 nan 0.000 0.222 277 P C -1.068 176.298 177.300 0.111 0.000 1.153 277 P CA 1.195 64.360 63.100 0.108 0.000 0.798 277 P CB 0.403 32.155 31.700 0.087 0.000 0.796 278 T N -6.726 107.911 114.554 0.138 0.000 2.883 278 T HA 0.103 nan 4.350 nan 0.000 0.301 278 T C 0.572 175.315 174.700 0.073 0.000 1.158 278 T CA -1.308 60.854 62.100 0.103 0.000 1.007 278 T CB 3.317 72.249 68.868 0.106 0.000 1.186 278 T HN -0.613 7.711 8.240 0.192 0.030 0.499 279 T N 2.660 117.240 114.554 0.044 0.000 2.788 279 T HA -0.208 nan 4.350 nan 0.000 0.268 279 T C 1.575 176.242 174.700 -0.055 0.000 1.044 279 T CA 3.564 65.635 62.100 -0.049 0.000 1.139 279 T CB -0.115 68.722 68.868 -0.052 0.000 0.867 279 T HN 0.319 8.597 8.240 0.063 0.000 0.454 280 K N 1.302 121.789 120.400 0.145 0.000 2.103 280 K HA -0.318 nan 4.320 nan 0.000 0.207 280 K C 1.620 178.311 176.600 0.152 0.000 1.048 280 K CA 2.967 59.431 56.287 0.294 0.000 0.930 280 K CB -0.380 32.307 32.500 0.313 0.000 0.716 280 K HN 0.087 8.423 8.250 0.167 0.014 0.444 281 A N -1.608 121.252 122.820 0.067 0.000 1.898 281 A HA -0.240 nan 4.320 nan 0.000 0.216 281 A C 1.927 179.333 177.584 -0.296 0.000 1.181 281 A CA 3.095 55.160 52.037 0.047 0.000 0.620 281 A CB -0.820 18.309 19.000 0.214 0.000 0.819 281 A HN -0.329 7.764 8.150 0.083 0.107 0.442 282 K N -1.055 118.932 120.400 -0.688 0.000 2.002 282 K HA -0.294 nan 4.320 nan 0.000 0.209 282 K C 2.017 178.333 176.600 -0.474 0.000 1.048 282 K CA 3.325 58.864 56.287 -1.247 0.000 0.930 282 K CB 0.146 32.142 32.500 -0.840 0.000 0.714 282 K HN -0.721 7.290 8.250 -0.399 0.000 0.438 283 V N 0.099 119.837 119.914 -0.293 0.000 2.287 283 V HA -0.409 nan 4.120 nan 0.000 0.248 283 V C 2.230 178.363 176.094 0.064 0.000 1.053 283 V CA 4.464 66.666 62.300 -0.163 0.000 1.027 283 V CB -0.803 30.798 31.823 -0.371 0.000 0.646 283 V HN -0.045 7.949 8.190 -0.325 0.000 0.447 284 L N -1.571 119.748 121.223 0.159 0.000 2.042 284 L HA -0.453 nan 4.340 nan 0.000 0.210 284 L C 1.960 178.885 176.870 0.093 0.000 1.076 284 L CA 3.284 58.221 54.840 0.162 0.000 0.749 284 L CB -0.215 41.906 42.059 0.104 0.000 0.893 284 L HN -0.208 8.108 8.230 0.142 0.000 0.432 285 F N -0.014 119.899 119.950 -0.061 0.000 2.060 285 F HA -0.410 nan 4.527 nan 0.000 0.295 285 F C 1.490 177.311 175.800 0.034 0.000 1.120 285 F CA 4.063 62.067 58.000 0.007 0.000 1.205 285 F CB 0.227 39.224 39.000 -0.005 0.000 0.986 285 F HN -0.487 7.778 8.300 0.106 0.098 0.470 286 L N -1.674 119.662 121.223 0.188 0.000 2.042 286 L HA -0.560 nan 4.340 nan 0.000 0.210 286 L C 2.074 178.953 176.870 0.014 0.000 1.076 286 L CA 3.599 58.513 54.840 0.123 0.000 0.749 286 L CB -0.521 41.606 42.059 0.113 0.000 0.893 286 L HN 0.605 8.861 8.230 0.219 0.106 0.432 287 Q N -1.337 118.470 119.800 0.011 0.000 2.084 287 Q HA -0.439 nan 4.340 nan 0.000 0.202 287 Q C 2.144 178.101 176.000 -0.071 0.000 0.978 287 Q CA 3.772 59.566 55.803 -0.015 0.000 0.844 287 Q CB -0.194 28.538 28.738 -0.010 0.000 0.898 287 Q HN 0.335 8.512 8.270 0.035 0.114 0.426 288 Q N -0.025 119.710 119.800 -0.108 0.000 2.050 288 Q HA -0.311 nan 4.340 nan 0.000 0.202 288 Q C 2.254 178.223 176.000 -0.051 0.000 0.980 288 Q CA 3.158 58.900 55.803 -0.102 0.000 0.840 288 Q CB -0.646 28.011 28.738 -0.134 0.000 0.898 288 Q HN -0.270 7.943 8.270 -0.095 0.000 0.424 289 S N 0.628 116.242 115.700 -0.143 0.000 2.359 289 S HA -0.289 nan 4.470 nan 0.000 0.224 289 S C 2.417 177.075 174.600 0.097 0.000 1.035 289 S CA 3.791 61.956 58.200 -0.058 0.000 1.018 289 S CB -0.181 62.941 63.200 -0.131 0.000 0.876 289 S HN -0.116 8.046 8.310 -0.245 0.001 0.448 290 I N 1.745 122.324 120.570 0.014 0.000 2.179 290 I HA -0.482 nan 4.170 nan 0.000 0.242 290 I C 1.905 178.090 176.117 0.114 0.000 1.088 290 I CA 4.145 65.373 61.300 -0.121 0.000 1.357 290 I CB 0.010 37.920 38.000 -0.151 0.000 1.051 290 I HN 0.365 8.394 8.210 0.009 0.187 0.409 291 F N -1.215 118.691 119.950 -0.073 0.000 2.146 291 F HA -0.341 nan 4.527 nan 0.000 0.298 291 F C 2.229 178.019 175.800 -0.017 0.000 1.096 291 F CA 3.309 61.285 58.000 -0.040 0.000 1.275 291 F CB -0.869 38.122 39.000 -0.015 0.000 1.008 291 F HN 0.269 8.755 8.300 0.490 0.109 0.480 292 R N 0.106 120.716 120.500 0.184 0.000 2.073 292 R HA -0.364 nan 4.340 nan 0.000 0.234 292 R C 2.803 179.137 176.300 0.057 0.000 1.134 292 R CA 3.423 59.581 56.100 0.098 0.000 0.952 292 R CB -0.425 29.924 30.300 0.080 0.000 0.850 292 R HN 0.165 8.550 8.270 0.193 0.000 0.433 293 F N 1.282 121.226 119.950 -0.010 0.000 2.126 293 F HA -0.272 nan 4.527 nan 0.000 0.299 293 F C 0.831 176.557 175.800 -0.124 0.000 1.096 293 F CA 3.130 61.118 58.000 -0.021 0.000 1.255 293 F CB 0.367 39.410 39.000 0.071 0.000 0.997 293 F HN -0.312 8.146 8.300 0.263 0.000 0.479 294 L N -3.297 117.850 121.223 -0.126 0.000 2.599 294 L HA -0.122 nan 4.340 nan 0.000 0.230 294 L C 0.032 176.598 176.870 -0.508 0.000 1.141 294 L CA 0.103 54.735 54.840 -0.347 0.000 0.877 294 L CB 0.158 42.089 42.059 -0.214 0.000 1.009 294 L HN -0.148 8.107 8.230 0.041 0.000 0.447 295 N N -1.686 116.846 118.700 -0.280 0.000 2.780 295 N HA -0.394 nan 4.740 nan 0.000 0.248 295 N C -0.738 174.816 175.510 0.073 0.000 1.102 295 N CA 0.691 53.653 53.050 -0.146 0.000 0.697 295 N CB -0.584 37.747 38.487 -0.261 0.000 1.028 295 N HN -0.475 7.594 8.380 -0.189 0.199 0.554 296 I N 0.512 121.112 120.570 0.050 0.000 2.354 296 I HA 0.167 nan 4.170 nan 0.000 0.292 296 I C -2.207 174.021 176.117 0.186 0.000 0.989 296 I CA -2.493 58.853 61.300 0.077 0.000 1.188 296 I CB 0.397 38.236 38.000 -0.268 0.000 1.342 296 I HN -0.030 8.070 8.210 -0.006 0.105 0.457 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.200 63.100 0.166 0.000 0.800 297 P CB 0.000 31.771 31.700 0.119 0.000 0.726