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 3erc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDVVSLDKPF MYFEEIDNEL DYEPESXXXX XXKLPYQGQL KLLLGELFFL DATA SEQUENCE SKLQRHGILD GATVVYIGSA PGTHIRYLRD HFYNLGVIIK WMLIDGRHHD DATA SEQUENCE PILNGLRDVT LVTRFVDEEY LRSIKKQLHP SKIILISDVA SXXXGNEPST 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 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 D N 1.661 122.055 120.400 -0.011 0.000 4.100 2 D HA 0.200 4.842 4.640 0.003 0.000 0.215 2 D C -1.083 175.205 176.300 -0.020 0.000 1.464 2 D CA 0.180 54.171 54.000 -0.016 0.000 1.161 2 D CB 0.480 41.273 40.800 -0.012 0.000 1.250 2 D HN 0.182 nan 8.370 nan 0.000 0.864 3 V N -2.080 117.819 119.914 -0.024 0.000 3.302 3 V HA 0.986 5.108 4.120 0.003 0.000 0.304 3 V C -0.263 175.805 176.094 -0.043 0.000 1.209 3 V CA -0.449 61.833 62.300 -0.030 0.000 1.032 3 V CB 2.280 34.086 31.823 -0.027 0.000 1.219 3 V HN -0.002 nan 8.190 nan 0.000 0.469 4 V N -0.671 119.209 119.914 -0.056 0.000 3.121 4 V HA 0.560 4.682 4.120 0.003 0.000 0.263 4 V C -1.192 174.840 176.094 -0.103 0.000 1.795 4 V CA 0.415 62.671 62.300 -0.073 0.000 0.979 4 V CB 2.080 33.853 31.823 -0.082 0.000 1.335 4 V HN 1.573 nan 8.190 nan 0.000 0.462 5 S N 4.933 120.572 115.700 -0.102 0.000 2.640 5 S HA 0.780 5.253 4.470 0.003 0.000 0.320 5 S C -0.993 173.525 174.600 -0.136 0.000 1.097 5 S CA -0.531 57.595 58.200 -0.123 0.000 1.092 5 S CB 0.292 63.443 63.200 -0.082 0.000 0.988 5 S HN 0.639 nan 8.310 nan 0.000 0.470 6 L N 3.210 124.310 121.223 -0.206 0.000 2.304 6 L HA 0.604 4.946 4.340 0.003 0.000 0.268 6 L C 0.886 177.682 176.870 -0.123 0.000 1.010 6 L CA -0.886 53.857 54.840 -0.163 0.000 0.813 6 L CB 1.195 43.178 42.059 -0.127 0.000 1.315 6 L HN 0.537 nan 8.230 nan 0.000 0.445 7 D N -0.084 120.270 120.400 -0.077 0.000 2.324 7 D HA 0.072 4.714 4.640 0.003 0.000 0.212 7 D C -0.236 176.038 176.300 -0.043 0.000 0.984 7 D CA 0.761 54.743 54.000 -0.029 0.000 0.885 7 D CB 0.843 41.628 40.800 -0.025 0.000 0.996 7 D HN 0.583 nan 8.370 nan 0.000 0.505 8 K N -0.053 120.245 120.400 -0.171 0.000 2.610 8 K HA 0.374 4.696 4.320 0.003 0.000 0.278 8 K C -2.987 173.194 176.600 -0.698 0.000 0.964 8 K CA -1.330 54.572 56.287 -0.641 0.000 0.859 8 K CB 1.908 33.999 32.500 -0.681 0.000 1.434 8 K HN -0.274 nan 8.250 nan 0.000 0.410 9 P HA 0.125 nan 4.420 nan 0.000 0.274 9 P C -0.795 176.105 177.300 -0.666 0.000 1.256 9 P CA -0.354 62.179 63.100 -0.945 0.000 0.795 9 P CB 0.289 31.132 31.700 -1.428 0.000 1.038 10 F N 0.910 120.648 119.950 -0.353 0.000 2.462 10 F HA 0.099 4.629 4.527 0.004 0.000 0.360 10 F C 1.896 177.440 175.800 -0.426 0.000 1.134 10 F CA 0.013 57.841 58.000 -0.287 0.000 1.148 10 F CB 0.001 38.889 39.000 -0.188 0.000 1.147 10 F HN 0.099 nan 8.300 nan 0.000 0.550 11 M N 2.369 121.839 119.600 -0.216 0.000 2.115 11 M HA -0.048 4.434 4.480 0.003 0.000 0.261 11 M C 0.093 176.112 176.300 -0.470 0.000 1.079 11 M CA 1.476 56.508 55.300 -0.446 0.000 1.143 11 M CB -0.481 31.755 32.600 -0.607 0.000 1.332 11 M HN 0.296 nan 8.290 nan 0.000 0.421 12 Y N -2.107 118.273 120.300 0.133 0.000 2.567 12 Y HA 0.206 4.759 4.550 0.005 0.000 0.333 12 Y C 0.997 176.981 175.900 0.139 0.000 1.106 12 Y CA -1.144 57.053 58.100 0.163 0.000 1.157 12 Y CB 0.224 38.779 38.460 0.159 0.000 1.277 12 Y HN 0.025 nan 8.280 nan 0.000 0.490 13 F N 1.245 121.312 119.950 0.195 0.000 2.216 13 F HA -0.127 4.401 4.527 0.002 0.000 0.300 13 F C 1.577 177.366 175.800 -0.020 0.000 1.085 13 F CA 1.596 59.624 58.000 0.046 0.000 1.326 13 F CB 0.062 39.101 39.000 0.064 0.000 1.027 13 F HN 0.567 nan 8.300 nan 0.000 0.497 14 E N 0.448 120.674 120.200 0.043 0.000 2.401 14 E HA -0.161 4.191 4.350 0.003 0.000 0.199 14 E C 1.688 178.196 176.600 -0.154 0.000 1.023 14 E CA 1.101 57.451 56.400 -0.083 0.000 0.859 14 E CB -0.368 29.362 29.700 0.049 0.000 0.780 14 E HN 0.596 nan 8.360 nan 0.000 0.523 15 E N -0.329 119.802 120.200 -0.114 0.000 2.447 15 E HA 0.054 4.406 4.350 0.003 0.000 0.195 15 E C -0.168 176.279 176.600 -0.255 0.000 1.028 15 E CA -0.265 56.119 56.400 -0.026 0.000 0.876 15 E CB 0.291 30.118 29.700 0.212 0.000 0.885 15 E HN 0.166 nan 8.360 nan 0.000 0.500 16 I N 3.215 123.340 120.570 -0.741 0.000 2.668 16 I HA -0.103 4.069 4.170 0.003 0.000 0.285 16 I C 0.596 176.357 176.117 -0.593 0.000 1.168 16 I CA 0.356 60.943 61.300 -1.188 0.000 1.424 16 I CB 0.424 37.875 38.000 -0.914 0.000 1.377 16 I HN -0.002 nan 8.210 nan 0.000 0.560 17 D N 5.348 125.541 120.400 -0.346 0.000 2.755 17 D HA 0.199 4.841 4.640 0.003 0.000 0.257 17 D C -0.148 175.968 176.300 -0.306 0.000 1.291 17 D CA -0.228 53.664 54.000 -0.180 0.000 0.836 17 D CB -0.030 40.782 40.800 0.020 0.000 1.059 17 D HN 0.406 nan 8.370 nan 0.000 0.486 18 N N -0.047 118.325 118.700 -0.547 0.000 3.348 18 N HA 0.182 4.924 4.740 0.003 0.000 0.233 18 N C -1.357 173.727 175.510 -0.710 0.000 1.440 18 N CA -0.279 52.280 53.050 -0.818 0.000 0.887 18 N CB 2.098 39.671 38.487 -1.523 0.000 1.410 18 N HN 0.052 nan 8.380 nan 0.000 0.502 19 E N 0.348 120.259 120.200 -0.482 0.000 2.423 19 E HA 0.694 5.046 4.350 0.003 0.000 0.269 19 E C -0.998 175.578 176.600 -0.040 0.000 0.948 19 E CA -0.821 55.478 56.400 -0.169 0.000 0.802 19 E CB 2.887 32.536 29.700 -0.086 0.000 1.339 19 E HN 0.338 nan 8.360 nan 0.000 0.445 20 L N 1.350 122.657 121.223 0.140 0.000 2.705 20 L HA 0.215 4.557 4.340 0.003 0.000 0.260 20 L C -1.851 175.170 176.870 0.252 0.000 0.921 20 L CA -0.847 54.141 54.840 0.246 0.000 0.948 20 L CB 2.003 44.301 42.059 0.399 0.000 1.427 20 L HN 0.520 nan 8.230 nan 0.000 0.432 21 D N 3.540 123.999 120.400 0.098 0.000 2.434 21 D HA 0.014 4.656 4.640 0.003 0.000 0.252 21 D C -0.368 175.746 176.300 -0.311 0.000 1.185 21 D CA 0.567 54.553 54.000 -0.024 0.000 0.886 21 D CB 0.321 41.114 40.800 -0.010 0.000 1.148 21 D HN 0.298 nan 8.370 nan 0.000 0.483 22 Y N 1.763 121.773 120.300 -0.484 0.000 2.729 22 Y HA -0.077 4.475 4.550 0.003 0.000 0.331 22 Y C 0.365 175.913 175.900 -0.587 0.000 1.208 22 Y CA 0.327 57.919 58.100 -0.847 0.000 1.521 22 Y CB 0.344 38.616 38.460 -0.313 0.000 1.233 22 Y HN 0.301 nan 8.280 nan 0.000 0.539 23 E N 8.278 128.218 120.200 -0.434 0.000 2.207 23 E HA 0.177 4.529 4.350 0.003 0.000 0.250 23 E C -2.220 174.418 176.600 0.063 0.000 0.890 23 E CA -2.033 54.317 56.400 -0.084 0.000 0.749 23 E CB 1.359 30.999 29.700 -0.099 0.000 1.193 23 E HN 0.526 nan 8.360 nan 0.000 0.423 24 P HA -0.159 nan 4.420 nan 0.000 0.247 24 P C 0.129 177.470 177.300 0.069 0.000 1.215 24 P CA 0.863 64.064 63.100 0.169 0.000 0.752 24 P CB 0.157 31.853 31.700 -0.006 0.000 0.927 25 E N -1.238 118.979 120.200 0.030 0.000 2.347 25 E HA -0.054 4.298 4.350 0.003 0.000 0.196 25 E C 0.930 177.546 176.600 0.026 0.000 1.008 25 E CA 0.358 56.770 56.400 0.021 0.000 0.852 25 E CB -0.491 29.221 29.700 0.020 0.000 0.783 25 E HN 0.276 nan 8.360 nan 0.000 0.505 34 L N 1.545 122.843 121.223 0.124 0.000 2.205 34 L HA 0.729 5.071 4.340 0.003 0.000 0.242 34 L C -2.291 174.603 176.870 0.039 0.000 1.115 34 L CA -1.803 53.089 54.840 0.087 0.000 0.987 34 L CB 2.066 44.148 42.059 0.038 0.000 1.568 34 L HN 0.417 nan 8.230 nan 0.000 0.450 35 P HA 0.379 nan 4.420 nan 0.000 0.308 35 P C -1.154 176.190 177.300 0.073 0.000 1.416 35 P CA -0.455 62.647 63.100 0.004 0.000 1.059 35 P CB 2.037 33.760 31.700 0.038 0.000 1.289 36 Y N -0.496 119.772 120.300 -0.053 0.000 4.851 36 Y HA -0.281 4.271 4.550 0.003 0.000 0.235 36 Y C 1.995 177.822 175.900 -0.121 0.000 0.998 36 Y CA 1.546 59.600 58.100 -0.077 0.000 1.980 36 Y CB -2.330 36.081 38.460 -0.082 0.000 1.561 36 Y HN 0.502 nan 8.280 nan 0.000 0.585 37 Q N 0.245 120.043 119.800 -0.004 0.000 2.297 37 Q HA -0.105 4.238 4.340 0.003 0.000 0.208 37 Q C 2.317 178.282 176.000 -0.058 0.000 0.981 37 Q CA 1.517 57.273 55.803 -0.079 0.000 0.876 37 Q CB -0.378 28.339 28.738 -0.036 0.000 0.921 37 Q HN 0.654 nan 8.270 nan 0.000 0.446 38 G N 0.481 109.267 108.800 -0.024 0.000 2.552 38 G HA2 -0.282 3.681 3.960 0.003 0.000 0.216 38 G HA3 -0.282 3.681 3.960 0.003 0.000 0.216 38 G C 1.174 176.027 174.900 -0.078 0.000 1.240 38 G CA 0.618 45.702 45.100 -0.027 0.000 0.796 38 G HN 0.339 nan 8.290 nan 0.000 0.568 39 Q N -0.087 119.674 119.800 -0.064 0.000 2.515 39 Q HA -0.059 4.283 4.340 0.003 0.000 0.215 39 Q C 2.323 178.182 176.000 -0.234 0.000 0.983 39 Q CA 0.620 56.329 55.803 -0.157 0.000 0.905 39 Q CB -0.171 28.578 28.738 0.019 0.000 0.961 39 Q HN 0.491 nan 8.270 nan 0.000 0.503 40 L N 0.659 121.760 121.223 -0.204 0.000 2.121 40 L HA -0.032 4.310 4.340 0.003 0.000 0.200 40 L C 2.284 179.029 176.870 -0.209 0.000 1.077 40 L CA 1.757 56.429 54.840 -0.280 0.000 0.766 40 L CB -0.658 41.151 42.059 -0.416 0.000 0.931 40 L HN -0.058 nan 8.230 nan 0.000 0.452 41 K N -0.306 120.018 120.400 -0.126 0.000 2.107 41 K HA -0.254 4.068 4.320 0.003 0.000 0.211 41 K C 2.067 178.617 176.600 -0.083 0.000 1.049 41 K CA 2.424 58.673 56.287 -0.062 0.000 0.927 41 K CB -0.366 32.120 32.500 -0.024 0.000 0.714 41 K HN 0.474 nan 8.250 nan 0.000 0.452 42 L N 0.593 121.730 121.223 -0.144 0.000 2.023 42 L HA -0.164 4.178 4.340 0.003 0.000 0.205 42 L C 2.518 179.353 176.870 -0.058 0.000 1.073 42 L CA 0.435 55.193 54.840 -0.138 0.000 0.745 42 L CB -0.448 41.367 42.059 -0.407 0.000 0.900 42 L HN 0.331 nan 8.230 nan 0.000 0.435 43 L N 0.329 121.463 121.223 -0.149 0.000 2.103 43 L HA -0.281 4.061 4.340 0.003 0.000 0.215 43 L C 2.308 179.156 176.870 -0.038 0.000 1.080 43 L CA 2.053 56.874 54.840 -0.032 0.000 0.764 43 L CB -0.623 41.306 42.059 -0.216 0.000 0.890 43 L HN 0.286 nan 8.230 nan 0.000 0.435 44 L N -1.176 120.005 121.223 -0.070 0.000 2.034 44 L HA -0.016 4.326 4.340 0.003 0.000 0.203 44 L C 2.661 179.583 176.870 0.087 0.000 1.074 44 L CA 1.083 55.896 54.840 -0.046 0.000 0.748 44 L CB -1.398 40.584 42.059 -0.127 0.000 0.905 44 L HN 0.273 nan 8.230 nan 0.000 0.439 45 G N -0.126 108.725 108.800 0.084 0.000 2.485 45 G HA2 -0.229 3.733 3.960 0.003 0.000 0.221 45 G HA3 -0.229 3.733 3.960 0.003 0.000 0.221 45 G C 1.411 176.522 174.900 0.352 0.000 1.115 45 G CA 0.821 46.043 45.100 0.203 0.000 0.751 45 G HN 0.480 nan 8.290 nan 0.000 0.567 46 E N -0.307 120.090 120.200 0.328 0.000 2.102 46 E HA 0.152 4.504 4.350 0.003 0.000 0.190 46 E C 2.444 179.313 176.600 0.448 0.000 0.971 46 E CA -0.168 56.496 56.400 0.440 0.000 0.821 46 E CB -0.187 29.808 29.700 0.491 0.000 0.777 46 E HN 0.324 nan 8.360 nan 0.000 0.460 47 L N 0.673 122.087 121.223 0.317 0.000 2.079 47 L HA -0.172 4.170 4.340 0.003 0.000 0.210 47 L C 2.411 179.466 176.870 0.308 0.000 1.081 47 L CA 1.023 56.007 54.840 0.239 0.000 0.752 47 L CB -0.168 41.885 42.059 -0.010 0.000 0.896 47 L HN 0.096 nan 8.230 nan 0.000 0.433 48 F N -0.153 119.888 119.950 0.153 0.000 2.084 48 F HA -0.282 4.246 4.527 0.003 0.000 0.296 48 F C 2.253 178.200 175.800 0.244 0.000 1.111 48 F CA 1.477 59.567 58.000 0.150 0.000 1.224 48 F CB -0.657 38.411 39.000 0.114 0.000 0.991 48 F HN 0.063 nan 8.300 nan 0.000 0.471 49 F N 1.080 121.116 119.950 0.143 0.000 2.025 49 F HA -0.263 4.266 4.527 0.003 0.000 0.297 49 F C 2.011 177.812 175.800 0.003 0.000 1.132 49 F CA 1.833 59.849 58.000 0.027 0.000 1.191 49 F CB -1.023 38.055 39.000 0.131 0.000 0.963 49 F HN -0.082 nan 8.300 nan 0.000 0.481 50 L N -0.071 121.069 121.223 -0.138 0.000 2.079 50 L HA -0.195 4.147 4.340 0.003 0.000 0.210 50 L C 2.570 179.396 176.870 -0.074 0.000 1.081 50 L CA 1.807 56.479 54.840 -0.280 0.000 0.752 50 L CB -2.123 39.911 42.059 -0.042 0.000 0.896 50 L HN 0.239 nan 8.230 nan 0.000 0.433 51 S N -0.306 115.480 115.700 0.144 0.000 2.359 51 S HA -0.210 4.262 4.470 0.003 0.000 0.224 51 S C 2.022 176.625 174.600 0.005 0.000 1.035 51 S CA 1.341 59.652 58.200 0.185 0.000 1.018 51 S CB -0.031 63.233 63.200 0.106 0.000 0.876 51 S HN 0.383 nan 8.310 nan 0.000 0.448 52 K N 0.836 121.136 120.400 -0.166 0.000 1.985 52 K HA 0.001 4.323 4.320 0.003 0.000 0.210 52 K C 1.974 178.547 176.600 -0.045 0.000 1.047 52 K CA 1.153 57.365 56.287 -0.124 0.000 0.932 52 K CB -0.437 31.963 32.500 -0.167 0.000 0.716 52 K HN 0.276 nan 8.250 nan 0.000 0.439 53 L N 0.969 122.073 121.223 -0.198 0.000 2.270 53 L HA -0.294 4.048 4.340 0.003 0.000 0.217 53 L C 2.676 179.487 176.870 -0.097 0.000 1.107 53 L CA 1.426 56.144 54.840 -0.204 0.000 0.772 53 L CB -0.491 41.299 42.059 -0.448 0.000 0.902 53 L HN 0.442 nan 8.230 nan 0.000 0.439 54 Q N 0.532 120.303 119.800 -0.048 0.000 2.165 54 Q HA -0.153 4.189 4.340 0.003 0.000 0.197 54 Q C 2.330 178.366 176.000 0.061 0.000 0.952 54 Q CA 0.584 56.398 55.803 0.019 0.000 0.848 54 Q CB 0.088 28.910 28.738 0.140 0.000 0.931 54 Q HN 0.350 nan 8.270 nan 0.000 0.470 55 R N -0.965 119.599 120.500 0.108 0.000 2.285 55 R HA -0.116 4.226 4.340 0.003 0.000 0.213 55 R C 0.551 176.685 176.300 -0.276 0.000 1.068 55 R CA 1.029 57.148 56.100 0.031 0.000 1.004 55 R CB 0.145 30.406 30.300 -0.064 0.000 0.873 55 R HN 0.396 nan 8.270 nan 0.000 0.467 56 H N -1.970 117.111 119.070 0.018 0.000 3.058 56 H HA 0.221 4.780 4.556 0.004 0.000 0.266 56 H C 1.116 176.426 175.328 -0.030 0.000 1.135 56 H CA 0.659 56.701 56.048 -0.010 0.000 1.174 56 H CB 1.669 31.412 29.762 -0.031 0.000 1.581 56 H HN 0.453 nan 8.280 nan 0.000 0.553 57 G N 1.851 110.673 108.800 0.037 0.000 2.812 57 G HA2 -0.428 3.534 3.960 0.003 0.000 0.219 57 G HA3 -0.428 3.534 3.960 0.003 0.000 0.219 57 G C 1.501 176.378 174.900 -0.038 0.000 1.275 57 G CA 0.688 45.783 45.100 -0.008 0.000 0.769 57 G HN 0.397 nan 8.290 nan 0.000 0.527 58 I N 1.153 121.707 120.570 -0.028 0.000 2.237 58 I HA -0.293 3.879 4.170 0.003 0.000 0.245 58 I C 2.158 178.206 176.117 -0.115 0.000 1.013 58 I CA 3.158 64.420 61.300 -0.064 0.000 1.298 58 I CB -0.469 37.489 38.000 -0.069 0.000 0.995 58 I HN 0.727 nan 8.210 nan 0.000 0.422 59 L N 1.172 122.299 121.223 -0.160 0.000 2.549 59 L HA -0.011 4.331 4.340 0.003 0.000 0.230 59 L C 0.544 177.299 176.870 -0.192 0.000 1.162 59 L CA 1.147 55.849 54.840 -0.230 0.000 0.834 59 L CB -1.440 40.439 42.059 -0.301 0.000 0.947 59 L HN 0.449 nan 8.230 nan 0.000 0.452 60 D N 0.415 120.737 120.400 -0.129 0.000 2.368 60 D HA 0.246 4.888 4.640 0.003 0.000 0.268 60 D C 1.438 177.674 176.300 -0.106 0.000 1.298 60 D CA 0.956 54.892 54.000 -0.106 0.000 0.938 60 D CB -0.090 40.664 40.800 -0.077 0.000 1.101 60 D HN 0.392 nan 8.370 nan 0.000 0.509 61 G N 2.908 111.641 108.800 -0.112 0.000 2.212 61 G HA2 -0.204 3.758 3.960 0.003 0.000 0.267 61 G HA3 -0.204 3.758 3.960 0.003 0.000 0.267 61 G C 0.592 175.424 174.900 -0.114 0.000 1.002 61 G CA 0.601 45.641 45.100 -0.101 0.000 0.729 61 G HN 0.840 nan 8.290 nan 0.000 0.517 62 A N -1.071 121.660 122.820 -0.149 0.000 2.246 62 A HA 0.832 5.154 4.320 0.003 0.000 0.291 62 A C 0.589 178.059 177.584 -0.190 0.000 1.103 62 A CA 0.660 52.608 52.037 -0.148 0.000 0.844 62 A CB 0.757 19.666 19.000 -0.152 0.000 1.136 62 A HN 0.689 nan 8.150 nan 0.000 0.500 63 T N 0.627 115.086 114.554 -0.159 0.000 2.779 63 T HA 0.461 4.813 4.350 0.003 0.000 0.280 63 T C -0.613 173.977 174.700 -0.183 0.000 0.987 63 T CA -0.240 61.757 62.100 -0.172 0.000 0.966 63 T CB 1.081 69.900 68.868 -0.081 0.000 0.933 63 T HN 0.383 nan 8.240 nan 0.000 0.442 64 V N 4.642 124.375 119.914 -0.302 0.000 2.385 64 V HA 0.249 4.371 4.120 0.003 0.000 0.269 64 V C 0.059 176.150 176.094 -0.005 0.000 1.043 64 V CA -0.483 61.687 62.300 -0.216 0.000 0.906 64 V CB 1.234 32.772 31.823 -0.474 0.000 0.995 64 V HN 0.699 nan 8.190 nan 0.000 0.467 65 V N 6.657 126.609 119.914 0.063 0.000 2.294 65 V HA 0.262 4.384 4.120 0.003 0.000 0.272 65 V C -0.578 175.639 176.094 0.206 0.000 1.027 65 V CA -0.683 61.701 62.300 0.139 0.000 0.823 65 V CB 0.619 32.504 31.823 0.103 0.000 1.030 65 V HN 0.713 nan 8.190 nan 0.000 0.457 66 Y N 5.883 126.286 120.300 0.172 0.000 2.404 66 Y HA 0.558 5.110 4.550 0.004 0.000 0.344 66 Y C 0.071 176.083 175.900 0.187 0.000 0.970 66 Y CA -1.186 57.035 58.100 0.201 0.000 1.180 66 Y CB 0.909 39.527 38.460 0.263 0.000 1.138 66 Y HN 0.509 nan 8.280 nan 0.000 0.510 67 I N 4.971 125.792 120.570 0.417 0.000 2.330 67 I HA 0.388 4.560 4.170 0.003 0.000 0.289 67 I C 0.699 177.030 176.117 0.356 0.000 1.001 67 I CA -0.389 61.106 61.300 0.324 0.000 1.193 67 I CB 1.285 39.415 38.000 0.217 0.000 1.345 67 I HN 0.859 nan 8.210 nan 0.000 0.461 68 G N 3.727 112.717 108.800 0.317 0.000 2.141 68 G HA2 -0.265 3.697 3.960 0.003 0.000 0.195 68 G HA3 -0.265 3.697 3.960 0.003 0.000 0.195 68 G C 0.676 175.741 174.900 0.275 0.000 1.012 68 G CA 0.316 45.577 45.100 0.269 0.000 0.696 68 G HN 0.676 nan 8.290 nan 0.000 0.508 69 S N 0.541 116.348 115.700 0.179 0.000 2.355 69 S HA 0.497 4.969 4.470 0.003 0.000 0.210 69 S C 1.990 176.441 174.600 -0.248 0.000 1.035 69 S CA 1.544 59.621 58.200 -0.205 0.000 1.011 69 S CB -0.752 62.294 63.200 -0.257 0.000 1.000 69 S HN 2.159 nan 8.310 nan 0.000 0.423 70 A N 4.012 126.505 122.820 -0.545 0.000 2.630 70 A HA 0.121 4.443 4.320 0.003 0.000 0.231 70 A C -0.203 177.244 177.584 -0.229 0.000 1.023 70 A CA 0.077 51.719 52.037 -0.659 0.000 0.773 70 A CB -0.477 17.972 19.000 -0.918 0.000 0.923 70 A HN 0.566 nan 8.150 nan 0.000 0.497 71 P HA -0.090 nan 4.420 nan 0.000 0.217 71 P C 1.068 178.296 177.300 -0.120 0.000 1.150 71 P CA 1.470 64.495 63.100 -0.126 0.000 0.832 71 P CB -0.255 31.439 31.700 -0.010 0.000 0.787 72 G N -0.368 108.413 108.800 -0.032 0.000 2.273 72 G HA2 -0.283 3.679 3.960 0.003 0.000 0.280 72 G HA3 -0.283 3.679 3.960 0.003 0.000 0.280 72 G C 0.846 175.746 174.900 0.000 0.000 1.047 72 G CA 0.702 45.782 45.100 -0.033 0.000 0.869 72 G HN 0.299 nan 8.290 nan 0.000 0.502 73 T N 0.851 115.493 114.554 0.148 0.000 2.570 73 T HA -0.260 4.092 4.350 0.003 0.000 0.266 73 T C 2.257 177.118 174.700 0.268 0.000 1.071 73 T CA 2.284 64.485 62.100 0.169 0.000 1.172 73 T CB -0.513 68.441 68.868 0.144 0.000 0.864 73 T HN 0.916 nan 8.240 nan 0.000 0.421 74 H N 2.304 121.502 119.070 0.214 0.000 2.297 74 H HA -0.154 4.404 4.556 0.003 0.000 0.289 74 H C 2.221 177.602 175.328 0.088 0.000 1.105 74 H CA 2.024 58.202 56.048 0.217 0.000 1.219 74 H CB -1.427 28.384 29.762 0.082 0.000 1.351 74 H HN 0.416 nan 8.280 nan 0.000 0.481 75 I N 1.204 121.308 120.570 -0.777 0.000 2.231 75 I HA -0.401 3.771 4.170 0.003 0.000 0.251 75 I C 3.056 178.969 176.117 -0.341 0.000 1.076 75 I CA 2.169 63.154 61.300 -0.525 0.000 1.347 75 I CB -0.462 37.238 38.000 -0.499 0.000 1.038 75 I HN 0.210 nan 8.210 nan 0.000 0.429 76 R N 0.545 120.921 120.500 -0.206 0.000 2.097 76 R HA -0.275 4.067 4.340 0.003 0.000 0.236 76 R C 2.282 178.367 176.300 -0.358 0.000 1.135 76 R CA 2.087 58.067 56.100 -0.200 0.000 0.934 76 R CB -1.279 29.073 30.300 0.087 0.000 0.846 76 R HN 0.397 nan 8.270 nan 0.000 0.431 77 Y N 1.007 120.834 120.300 -0.789 0.000 2.002 77 Y HA -0.345 4.207 4.550 0.003 0.000 0.268 77 Y C 1.970 177.596 175.900 -0.456 0.000 1.177 77 Y CA 2.534 60.061 58.100 -0.955 0.000 1.111 77 Y CB -0.774 37.000 38.460 -1.143 0.000 0.952 77 Y HN 0.136 nan 8.280 nan 0.000 0.491 78 L N -0.032 121.221 121.223 0.050 0.000 2.010 78 L HA -0.377 3.965 4.340 0.003 0.000 0.219 78 L C 2.761 179.647 176.870 0.026 0.000 1.077 78 L CA 2.222 57.132 54.840 0.118 0.000 0.773 78 L CB -0.928 41.268 42.059 0.227 0.000 0.892 78 L HN 0.282 nan 8.230 nan 0.000 0.436 79 R N 0.613 120.903 120.500 -0.350 0.000 2.094 79 R HA -0.236 4.106 4.340 0.003 0.000 0.239 79 R C 1.817 178.083 176.300 -0.058 0.000 1.137 79 R CA 2.610 58.455 56.100 -0.425 0.000 0.943 79 R CB -0.415 29.465 30.300 -0.700 0.000 0.850 79 R HN 0.366 nan 8.270 nan 0.000 0.433 80 D N -0.863 119.427 120.400 -0.184 0.000 2.149 80 D HA -0.166 4.476 4.640 0.003 0.000 0.198 80 D C 1.729 177.975 176.300 -0.089 0.000 0.990 80 D CA 1.612 55.514 54.000 -0.164 0.000 0.839 80 D CB -0.311 40.299 40.800 -0.317 0.000 0.948 80 D HN 0.448 nan 8.370 nan 0.000 0.460 81 H N -0.227 118.686 119.070 -0.262 0.000 2.254 81 H HA -0.174 4.384 4.556 0.003 0.000 0.294 81 H C 1.645 176.886 175.328 -0.145 0.000 1.071 81 H CA 1.785 57.660 56.048 -0.288 0.000 1.228 81 H CB -0.575 28.918 29.762 -0.449 0.000 1.358 81 H HN 0.084 nan 8.280 nan 0.000 0.495 82 F N -0.862 119.176 119.950 0.148 0.000 2.161 82 F HA -0.157 4.372 4.527 0.004 0.000 0.300 82 F C 2.424 178.279 175.800 0.092 0.000 1.089 82 F CA 1.270 59.338 58.000 0.113 0.000 1.282 82 F CB -1.174 38.013 39.000 0.312 0.000 1.010 82 F HN 0.240 nan 8.300 nan 0.000 0.485 83 Y N 1.484 121.902 120.300 0.198 0.000 2.070 83 Y HA -0.275 4.277 4.550 0.003 0.000 0.280 83 Y C 2.124 178.043 175.900 0.031 0.000 1.148 83 Y CA 2.072 60.240 58.100 0.113 0.000 1.125 83 Y CB -1.092 37.406 38.460 0.062 0.000 0.975 83 Y HN 0.069 nan 8.280 nan 0.000 0.492 84 N N -0.064 118.782 118.700 0.242 0.000 2.417 84 N HA -0.205 4.537 4.740 0.003 0.000 0.187 84 N C 1.209 176.718 175.510 -0.001 0.000 1.027 84 N CA 0.938 54.047 53.050 0.099 0.000 0.891 84 N CB -0.270 38.217 38.487 0.001 0.000 0.956 84 N HN 0.377 nan 8.380 nan 0.000 0.442 85 L N -0.520 120.681 121.223 -0.036 0.000 2.611 85 L HA 0.166 4.508 4.340 0.003 0.000 0.229 85 L C 1.524 178.378 176.870 -0.026 0.000 1.137 85 L CA -0.003 54.808 54.840 -0.048 0.000 0.901 85 L CB -0.014 42.011 42.059 -0.055 0.000 1.098 85 L HN 0.273 nan 8.230 nan 0.000 0.456 86 G N -0.201 108.567 108.800 -0.052 0.000 2.304 86 G HA2 -0.297 3.665 3.960 0.003 0.000 0.252 86 G HA3 -0.297 3.665 3.960 0.003 0.000 0.252 86 G C 0.509 175.352 174.900 -0.096 0.000 1.014 86 G CA 0.236 45.279 45.100 -0.095 0.000 0.619 86 G HN 0.103 nan 8.290 nan 0.000 0.525 87 V N 2.409 122.310 119.914 -0.021 0.000 2.928 87 V HA 0.245 4.367 4.120 0.003 0.000 0.307 87 V C 1.006 177.078 176.094 -0.036 0.000 1.105 87 V CA 0.272 62.570 62.300 -0.003 0.000 1.223 87 V CB 1.113 32.991 31.823 0.093 0.000 0.930 87 V HN 0.302 nan 8.190 nan 0.000 0.499 88 I N 5.368 125.904 120.570 -0.057 0.000 2.362 88 I HA 0.584 4.756 4.170 0.003 0.000 0.289 88 I C -0.165 175.916 176.117 -0.061 0.000 0.994 88 I CA -0.206 61.061 61.300 -0.056 0.000 1.158 88 I CB 1.260 39.218 38.000 -0.070 0.000 1.315 88 I HN 0.499 nan 8.210 nan 0.000 0.451 89 I N 5.527 126.091 120.570 -0.009 0.000 2.743 89 I HA 0.256 4.428 4.170 0.003 0.000 0.292 89 I C -0.424 175.646 176.117 -0.077 0.000 1.343 89 I CA -0.743 60.467 61.300 -0.150 0.000 1.038 89 I CB 2.848 40.623 38.000 -0.375 0.000 1.311 89 I HN 0.387 nan 8.210 nan 0.000 0.426 90 K N 4.464 124.773 120.400 -0.151 0.000 2.156 90 K HA 0.435 4.757 4.320 0.003 0.000 0.271 90 K C -1.862 174.668 176.600 -0.116 0.000 0.995 90 K CA -0.412 55.876 56.287 0.001 0.000 0.890 90 K CB 1.011 33.512 32.500 0.003 0.000 1.073 90 K HN 0.471 nan 8.250 nan 0.000 0.454 91 W N 5.502 126.843 121.300 0.069 0.000 2.296 91 W HA 0.355 5.017 4.660 0.004 0.000 0.316 91 W C -0.294 176.271 176.519 0.076 0.000 1.022 91 W CA -0.629 56.769 57.345 0.089 0.000 1.324 91 W CB 1.026 30.546 29.460 0.099 0.000 1.227 91 W HN 0.360 nan 8.180 nan 0.000 0.409 92 M N 5.215 124.958 119.600 0.239 0.000 2.061 92 M HA 0.466 4.948 4.480 0.003 0.000 0.346 92 M C -1.410 175.022 176.300 0.221 0.000 1.112 92 M CA -0.202 55.208 55.300 0.183 0.000 1.021 92 M CB 0.362 33.039 32.600 0.130 0.000 1.530 92 M HN 0.262 nan 8.290 nan 0.000 0.437 93 L N 7.332 128.646 121.223 0.152 0.000 2.280 93 L HA 0.572 4.914 4.340 0.003 0.000 0.287 93 L C -0.917 176.002 176.870 0.081 0.000 1.023 93 L CA -0.588 54.343 54.840 0.152 0.000 0.819 93 L CB 0.918 43.004 42.059 0.044 0.000 1.212 93 L HN 0.710 nan 8.230 nan 0.000 0.420 94 I N 2.903 123.583 120.570 0.183 0.000 2.474 94 I HA 0.579 4.751 4.170 0.003 0.000 0.294 94 I C -0.784 175.403 176.117 0.117 0.000 1.005 94 I CA -0.337 61.030 61.300 0.112 0.000 1.113 94 I CB 2.127 40.209 38.000 0.136 0.000 1.289 94 I HN 0.526 nan 8.210 nan 0.000 0.436 95 D N 3.097 123.487 120.400 -0.017 0.000 2.687 95 D HA 0.133 4.775 4.640 0.003 0.000 0.213 95 D C 0.623 176.595 176.300 -0.546 0.000 1.218 95 D CA -0.311 53.578 54.000 -0.186 0.000 0.768 95 D CB 1.918 42.673 40.800 -0.075 0.000 1.855 95 D HN 0.632 nan 8.370 nan 0.000 0.508 96 G N 2.642 110.621 108.800 -1.369 0.000 2.450 96 G HA2 -0.165 3.797 3.960 0.003 0.000 0.220 96 G HA3 -0.165 3.797 3.960 0.003 0.000 0.220 96 G C 0.836 175.302 174.900 -0.724 0.000 1.130 96 G CA 0.655 44.772 45.100 -1.638 0.000 0.760 96 G HN 0.400 nan 8.290 nan 0.000 0.557 97 R N -0.716 119.497 120.500 -0.478 0.000 2.541 97 R HA 0.398 4.740 4.340 0.003 0.000 0.263 97 R C -0.170 175.960 176.300 -0.284 0.000 1.112 97 R CA -0.763 55.189 56.100 -0.247 0.000 1.170 97 R CB 0.398 30.641 30.300 -0.095 0.000 1.167 97 R HN 0.259 nan 8.270 nan 0.000 0.582 98 H N 0.180 119.227 119.070 -0.039 0.000 2.495 98 H HA 0.207 4.766 4.556 0.004 0.000 0.350 98 H C -0.332 174.999 175.328 0.004 0.000 1.202 98 H CA -0.136 55.945 56.048 0.055 0.000 1.322 98 H CB 1.070 30.856 29.762 0.041 0.000 1.544 98 H HN 0.412 nan 8.280 nan 0.000 0.565 99 H N -0.366 118.768 119.070 0.108 0.000 2.499 99 H HA 0.037 4.595 4.556 0.003 0.000 0.340 99 H C -0.013 175.340 175.328 0.042 0.000 1.148 99 H CA -0.657 55.416 56.048 0.042 0.000 1.215 99 H CB 0.710 30.476 29.762 0.007 0.000 1.529 99 H HN 0.474 nan 8.280 nan 0.000 0.510 100 D N 3.768 124.237 120.400 0.115 0.000 2.536 100 D HA -0.062 4.580 4.640 0.003 0.000 0.260 100 D C -1.472 174.870 176.300 0.070 0.000 1.270 100 D CA -0.916 53.127 54.000 0.071 0.000 0.934 100 D CB 0.626 41.458 40.800 0.053 0.000 1.129 100 D HN 0.365 nan 8.370 nan 0.000 0.533 101 P HA -0.228 nan 4.420 nan 0.000 0.221 101 P C 1.376 178.688 177.300 0.019 0.000 1.151 101 P CA 1.223 64.340 63.100 0.029 0.000 0.843 101 P CB -0.242 31.463 31.700 0.008 0.000 0.778 102 I N -5.132 115.449 120.570 0.019 0.000 3.164 102 I HA -0.118 4.054 4.170 0.003 0.000 0.278 102 I C 1.289 177.415 176.117 0.014 0.000 1.320 102 I CA 1.271 62.580 61.300 0.015 0.000 1.422 102 I CB -0.777 37.240 38.000 0.029 0.000 1.066 102 I HN -0.022 nan 8.210 nan 0.000 0.503 103 L N -0.042 121.191 121.223 0.017 0.000 2.609 103 L HA 0.258 4.600 4.340 0.003 0.000 0.230 103 L C 0.644 177.505 176.870 -0.014 0.000 1.087 103 L CA -0.155 54.682 54.840 -0.005 0.000 0.874 103 L CB -0.375 41.693 42.059 0.015 0.000 1.114 103 L HN 0.261 nan 8.230 nan 0.000 0.488 104 N N 0.458 119.156 118.700 -0.002 0.000 2.255 104 N HA 0.194 4.936 4.740 0.003 0.000 0.253 104 N C 1.341 176.845 175.510 -0.010 0.000 1.313 104 N CA 1.089 54.136 53.050 -0.005 0.000 0.912 104 N CB -0.051 38.437 38.487 0.002 0.000 1.145 104 N HN 0.139 nan 8.380 nan 0.000 0.511 105 G N -1.324 107.472 108.800 -0.006 0.000 2.230 105 G HA2 -0.293 3.669 3.960 0.003 0.000 0.270 105 G HA3 -0.293 3.669 3.960 0.003 0.000 0.270 105 G C -0.288 174.606 174.900 -0.009 0.000 0.987 105 G CA 0.553 45.649 45.100 -0.007 0.000 0.664 105 G HN 0.368 nan 8.290 nan 0.000 0.539 106 L N 0.092 121.309 121.223 -0.009 0.000 2.278 106 L HA 0.350 4.692 4.340 0.003 0.000 0.287 106 L C 1.850 178.738 176.870 0.030 0.000 1.072 106 L CA -0.645 54.191 54.840 -0.006 0.000 0.819 106 L CB 1.085 43.129 42.059 -0.026 0.000 1.176 106 L HN 0.183 nan 8.230 nan 0.000 0.435 107 R N 2.229 122.756 120.500 0.044 0.000 2.096 107 R HA -0.138 4.204 4.340 0.003 0.000 0.235 107 R C 1.165 177.528 176.300 0.106 0.000 1.127 107 R CA 1.740 57.881 56.100 0.068 0.000 0.968 107 R CB 0.148 30.491 30.300 0.072 0.000 0.861 107 R HN 0.822 nan 8.270 nan 0.000 0.440 108 D N 0.502 120.991 120.400 0.148 0.000 2.363 108 D HA -0.056 4.587 4.640 0.003 0.000 0.226 108 D C 0.552 177.018 176.300 0.275 0.000 1.020 108 D CA 0.153 54.292 54.000 0.233 0.000 0.892 108 D CB 0.027 41.029 40.800 0.337 0.000 0.900 108 D HN 0.147 nan 8.370 nan 0.000 0.531 109 V N -2.138 117.879 119.914 0.171 0.000 2.588 109 V HA 0.635 4.757 4.120 0.003 0.000 0.304 109 V C -0.623 175.526 176.094 0.092 0.000 1.042 109 V CA -0.577 61.822 62.300 0.165 0.000 0.877 109 V CB 1.911 33.783 31.823 0.082 0.000 0.996 109 V HN -0.078 nan 8.190 nan 0.000 0.425 110 T N 6.906 121.516 114.554 0.093 0.000 2.859 110 T HA 0.683 5.035 4.350 0.003 0.000 0.281 110 T C -0.342 174.354 174.700 -0.007 0.000 1.005 110 T CA -0.376 61.752 62.100 0.046 0.000 1.025 110 T CB 1.354 70.260 68.868 0.062 0.000 0.977 110 T HN 0.703 nan 8.240 nan 0.000 0.458 111 L N 3.224 124.414 121.223 -0.055 0.000 2.353 111 L HA 0.440 4.782 4.340 0.003 0.000 0.270 111 L C -0.530 176.271 176.870 -0.116 0.000 1.003 111 L CA -0.974 53.764 54.840 -0.171 0.000 0.862 111 L CB 1.414 43.330 42.059 -0.239 0.000 1.221 111 L HN 0.383 nan 8.230 nan 0.000 0.430 112 V N 2.002 121.863 119.914 -0.088 0.000 2.498 112 V HA 0.176 4.299 4.120 0.003 0.000 0.279 112 V C 0.839 176.864 176.094 -0.116 0.000 1.048 112 V CA -0.041 62.232 62.300 -0.044 0.000 0.967 112 V CB 1.397 33.242 31.823 0.036 0.000 0.988 112 V HN 0.729 nan 8.190 nan 0.000 0.473 113 T N 5.255 119.729 114.554 -0.135 0.000 3.256 113 T HA 0.330 4.682 4.350 0.003 0.000 0.249 113 T C 0.124 174.663 174.700 -0.269 0.000 0.975 113 T CA -0.261 61.696 62.100 -0.238 0.000 1.011 113 T CB -0.341 68.386 68.868 -0.235 0.000 1.127 113 T HN 0.674 nan 8.240 nan 0.000 0.543 114 R N 0.318 120.638 120.500 -0.299 0.000 2.912 114 R HA 0.712 5.054 4.340 0.003 0.000 0.262 114 R C -1.639 174.411 176.300 -0.417 0.000 1.057 114 R CA -0.795 55.103 56.100 -0.335 0.000 0.981 114 R CB 1.148 31.222 30.300 -0.377 0.000 1.201 114 R HN 0.067 nan 8.270 nan 0.000 0.484 115 F N 1.688 121.490 119.950 -0.245 0.000 2.443 115 F HA 0.316 4.845 4.527 0.003 0.000 0.335 115 F C 0.027 175.687 175.800 -0.234 0.000 1.104 115 F CA -0.761 57.129 58.000 -0.183 0.000 1.013 115 F CB 1.951 40.888 39.000 -0.105 0.000 1.136 115 F HN 0.297 nan 8.300 nan 0.000 0.470 116 V N 1.485 121.488 119.914 0.147 0.000 2.924 116 V HA 0.582 4.704 4.120 0.003 0.000 0.305 116 V C -0.411 175.743 176.094 0.100 0.000 1.073 116 V CA -0.402 61.954 62.300 0.093 0.000 1.098 116 V CB 1.145 33.065 31.823 0.162 0.000 1.000 116 V HN 0.809 nan 8.190 nan 0.000 0.484 117 D N 0.807 121.290 120.400 0.139 0.000 2.851 117 D HA 0.211 4.853 4.640 0.003 0.000 0.339 117 D C 0.413 176.784 176.300 0.119 0.000 1.347 117 D CA -0.482 53.578 54.000 0.100 0.000 0.888 117 D CB 1.573 42.420 40.800 0.079 0.000 1.431 117 D HN 0.372 nan 8.370 nan 0.000 0.509 118 E N 0.525 120.771 120.200 0.078 0.000 1.997 118 E HA -0.208 4.144 4.350 0.003 0.000 0.201 118 E C 1.696 178.340 176.600 0.072 0.000 1.011 118 E CA 1.962 58.398 56.400 0.060 0.000 0.847 118 E CB -0.179 29.543 29.700 0.035 0.000 0.787 118 E HN 0.585 nan 8.360 nan 0.000 0.472 119 E N -0.756 119.485 120.200 0.069 0.000 2.136 119 E HA -0.332 4.020 4.350 0.003 0.000 0.208 119 E C 2.105 178.746 176.600 0.069 0.000 1.035 119 E CA 1.714 58.149 56.400 0.059 0.000 0.838 119 E CB -0.354 29.387 29.700 0.068 0.000 0.748 119 E HN 0.357 nan 8.360 nan 0.000 0.459 120 Y N 1.014 121.328 120.300 0.025 0.000 2.114 120 Y HA -0.257 4.295 4.550 0.003 0.000 0.282 120 Y C 2.195 178.111 175.900 0.027 0.000 1.165 120 Y CA 1.992 60.110 58.100 0.031 0.000 1.148 120 Y CB -0.311 38.178 38.460 0.048 0.000 0.972 120 Y HN 0.064 nan 8.280 nan 0.000 0.504 121 L N -0.687 120.572 121.223 0.060 0.000 2.017 121 L HA -0.252 4.090 4.340 0.003 0.000 0.208 121 L C 2.581 179.397 176.870 -0.090 0.000 1.073 121 L CA 1.351 56.184 54.840 -0.011 0.000 0.745 121 L CB -0.681 41.405 42.059 0.044 0.000 0.894 121 L HN 0.119 nan 8.230 nan 0.000 0.432 122 R N 0.084 120.546 120.500 -0.062 0.000 2.139 122 R HA -0.130 4.212 4.340 0.003 0.000 0.243 122 R C 2.349 178.584 176.300 -0.108 0.000 1.145 122 R CA 1.491 57.548 56.100 -0.072 0.000 0.976 122 R CB -0.660 29.613 30.300 -0.044 0.000 0.866 122 R HN 0.406 nan 8.270 nan 0.000 0.449 123 S N 1.316 116.913 115.700 -0.171 0.000 2.317 123 S HA -0.055 4.417 4.470 0.003 0.000 0.212 123 S C 2.127 176.596 174.600 -0.217 0.000 1.030 123 S CA 1.145 59.222 58.200 -0.206 0.000 0.970 123 S CB -0.389 62.630 63.200 -0.302 0.000 0.928 123 S HN 0.418 nan 8.310 nan 0.000 0.451 124 I N 1.002 121.365 120.570 -0.345 0.000 2.185 124 I HA -0.245 3.927 4.170 0.003 0.000 0.246 124 I C 2.292 178.345 176.117 -0.106 0.000 1.088 124 I CA 1.792 62.957 61.300 -0.226 0.000 1.347 124 I CB -0.561 37.300 38.000 -0.232 0.000 1.041 124 I HN 0.131 nan 8.210 nan 0.000 0.415 125 K N 2.157 122.497 120.400 -0.100 0.000 1.987 125 K HA -0.196 4.126 4.320 0.003 0.000 0.216 125 K C 2.015 178.595 176.600 -0.033 0.000 1.051 125 K CA 2.076 58.329 56.287 -0.056 0.000 0.942 125 K CB -0.444 32.011 32.500 -0.076 0.000 0.722 125 K HN 0.393 nan 8.250 nan 0.000 0.444 126 K N 0.446 120.811 120.400 -0.058 0.000 2.059 126 K HA -0.286 4.036 4.320 0.003 0.000 0.212 126 K C 2.361 178.969 176.600 0.014 0.000 1.050 126 K CA 2.108 58.377 56.287 -0.029 0.000 0.927 126 K CB -0.282 32.191 32.500 -0.046 0.000 0.714 126 K HN 0.457 nan 8.250 nan 0.000 0.447 127 Q N 0.923 120.711 119.800 -0.020 0.000 1.975 127 Q HA -0.231 4.111 4.340 0.003 0.000 0.205 127 Q C 2.093 178.101 176.000 0.014 0.000 0.990 127 Q CA 1.697 57.493 55.803 -0.011 0.000 0.845 127 Q CB -0.085 28.630 28.738 -0.038 0.000 0.913 127 Q HN 0.141 nan 8.270 nan 0.000 0.420 128 L N 0.630 121.861 121.223 0.015 0.000 2.046 128 L HA -0.101 4.241 4.340 0.003 0.000 0.208 128 L C 1.323 178.218 176.870 0.043 0.000 1.077 128 L CA 1.304 56.156 54.840 0.021 0.000 0.747 128 L CB -1.326 40.743 42.059 0.017 0.000 0.896 128 L HN 0.398 nan 8.230 nan 0.000 0.432 129 H N 2.040 121.089 119.070 -0.035 0.000 3.119 129 H HA -0.053 4.505 4.556 0.004 0.000 0.334 129 H C -1.605 173.707 175.328 -0.028 0.000 1.042 129 H CA -0.582 55.447 56.048 -0.032 0.000 1.354 129 H CB 0.494 30.236 29.762 -0.033 0.000 1.285 129 H HN -0.015 nan 8.280 nan 0.000 0.601 130 P HA 0.067 nan 4.420 nan 0.000 0.266 130 P C -0.704 176.449 177.300 -0.246 0.000 1.381 130 P CA -0.189 62.416 63.100 -0.825 0.000 0.940 130 P CB 0.237 31.421 31.700 -0.861 0.000 1.435 131 S N 1.771 117.387 115.700 -0.140 0.000 2.558 131 S HA 0.022 4.494 4.470 0.003 0.000 0.291 131 S C 0.610 175.183 174.600 -0.045 0.000 1.306 131 S CA -0.180 57.971 58.200 -0.081 0.000 1.056 131 S CB 0.062 63.228 63.200 -0.058 0.000 0.836 131 S HN 0.289 nan 8.310 nan 0.000 0.504 132 K N 1.748 122.121 120.400 -0.045 0.000 2.298 132 K HA 0.437 4.759 4.320 0.003 0.000 0.280 132 K C -0.741 175.844 176.600 -0.026 0.000 1.032 132 K CA -0.291 55.983 56.287 -0.022 0.000 0.958 132 K CB 0.361 32.845 32.500 -0.027 0.000 0.978 132 K HN 0.483 nan 8.250 nan 0.000 0.472 133 I N 3.571 124.140 120.570 -0.002 0.000 2.392 133 I HA 0.295 4.467 4.170 0.003 0.000 0.295 133 I C -0.175 175.951 176.117 0.016 0.000 0.985 133 I CA -1.083 60.216 61.300 -0.003 0.000 1.221 133 I CB 1.357 39.364 38.000 0.011 0.000 1.366 133 I HN 0.521 nan 8.210 nan 0.000 0.467 134 I N 6.703 127.275 120.570 0.004 0.000 2.382 134 I HA 0.244 4.416 4.170 0.003 0.000 0.285 134 I C -0.703 175.469 176.117 0.091 0.000 1.007 134 I CA -0.685 60.649 61.300 0.057 0.000 1.142 134 I CB 1.698 39.684 38.000 -0.024 0.000 1.289 134 I HN 0.317 nan 8.210 nan 0.000 0.453 135 L N 8.672 129.974 121.223 0.131 0.000 2.276 135 L HA 0.533 4.875 4.340 0.003 0.000 0.286 135 L C -0.596 176.284 176.870 0.015 0.000 1.061 135 L CA 0.183 55.069 54.840 0.078 0.000 0.807 135 L CB 0.721 42.822 42.059 0.070 0.000 1.177 135 L HN 0.417 nan 8.230 nan 0.000 0.429 136 I N 4.630 125.147 120.570 -0.087 0.000 2.495 136 I HA 0.237 4.409 4.170 0.003 0.000 0.277 136 I C -0.320 175.596 176.117 -0.334 0.000 1.045 136 I CA -0.228 60.877 61.300 -0.326 0.000 1.135 136 I CB 1.418 39.024 38.000 -0.657 0.000 1.241 136 I HN 0.591 nan 8.210 nan 0.000 0.469 137 S N 4.017 119.633 115.700 -0.141 0.000 2.462 137 S HA 0.309 4.782 4.470 0.003 0.000 0.294 137 S C 0.010 174.645 174.600 0.059 0.000 1.144 137 S CA -0.314 57.889 58.200 0.005 0.000 1.088 137 S CB 0.955 64.197 63.200 0.069 0.000 1.009 137 S HN 0.612 nan 8.310 nan 0.000 0.484 138 D N 3.751 124.253 120.400 0.170 0.000 2.673 138 D HA 0.115 4.757 4.640 0.003 0.000 0.278 138 D C 0.346 176.762 176.300 0.193 0.000 1.393 138 D CA -0.110 54.017 54.000 0.212 0.000 0.805 138 D CB 0.954 41.957 40.800 0.339 0.000 1.110 138 D HN 0.580 nan 8.370 nan 0.000 0.476 139 V N -0.464 119.550 119.914 0.167 0.000 2.843 139 V HA 0.408 4.530 4.120 0.003 0.000 0.305 139 V C 0.575 176.721 176.094 0.088 0.000 1.120 139 V CA -0.150 62.231 62.300 0.135 0.000 1.254 139 V CB 0.534 32.420 31.823 0.105 0.000 0.901 139 V HN 0.143 nan 8.190 nan 0.000 0.503 140 A N 3.794 126.658 122.820 0.074 0.000 3.200 140 A HA 1.072 5.394 4.320 0.003 0.000 0.208 140 A C 0.290 177.861 177.584 -0.021 0.000 1.360 140 A CA -0.038 52.019 52.037 0.033 0.000 0.892 140 A CB 1.358 20.393 19.000 0.058 0.000 1.600 140 A HN 2.466 nan 8.150 nan 0.000 0.501 146 N N -0.195 118.502 118.700 -0.005 0.000 1.649 146 N HA -0.182 4.560 4.740 0.003 0.000 0.208 146 N C 0.066 175.574 175.510 -0.004 0.000 1.562 146 N CA 1.902 54.947 53.050 -0.008 0.000 4.160 146 N CB -1.030 37.444 38.487 -0.021 0.000 0.764 146 N HN 1.521 nan 8.380 nan 0.000 0.420 147 E N 0.819 121.013 120.200 -0.010 0.000 4.441 147 E HA 0.204 4.556 4.350 0.003 0.000 0.383 147 E C -2.900 173.689 176.600 -0.018 0.000 1.081 147 E CA -0.530 55.870 56.400 -0.001 0.000 0.818 147 E CB 0.155 29.861 29.700 0.011 0.000 1.187 147 E HN 0.182 nan 8.360 nan 0.000 0.574 148 P HA -0.053 nan 4.420 nan 0.000 0.263 148 P C -0.641 176.627 177.300 -0.053 0.000 1.162 148 P CA 0.439 63.509 63.100 -0.050 0.000 0.758 148 P CB 0.504 32.164 31.700 -0.067 0.000 0.773 149 S N 1.183 116.839 115.700 -0.074 0.000 2.584 149 S HA 0.132 4.604 4.470 0.003 0.000 0.273 149 S C 1.278 175.815 174.600 -0.105 0.000 1.311 149 S CA -0.227 57.928 58.200 -0.076 0.000 1.034 149 S CB 0.774 63.926 63.200 -0.079 0.000 0.939 149 S HN 0.442 nan 8.310 nan 0.000 0.513 150 T N 2.854 117.351 114.554 -0.096 0.000 2.760 150 T HA -0.175 4.177 4.350 0.003 0.000 0.269 150 T C 2.147 176.719 174.700 -0.213 0.000 1.047 150 T CA 1.838 63.844 62.100 -0.157 0.000 1.139 150 T CB -0.975 67.803 68.868 -0.149 0.000 0.855 150 T HN 0.879 nan 8.240 nan 0.000 0.471 151 A N 2.302 125.024 122.820 -0.164 0.000 1.892 151 A HA -0.235 4.087 4.320 0.003 0.000 0.218 151 A C 2.140 179.612 177.584 -0.186 0.000 1.188 151 A CA 2.082 54.023 52.037 -0.159 0.000 0.631 151 A CB -0.627 18.304 19.000 -0.115 0.000 0.822 151 A HN 0.505 nan 8.150 nan 0.000 0.447 152 D N -0.037 120.254 120.400 -0.182 0.000 2.120 152 D HA -0.048 4.594 4.640 0.003 0.000 0.202 152 D C 2.085 178.203 176.300 -0.303 0.000 0.972 152 D CA 0.920 54.799 54.000 -0.202 0.000 0.837 152 D CB -0.517 40.186 40.800 -0.162 0.000 0.989 152 D HN 0.440 nan 8.370 nan 0.000 0.469 153 L N 0.852 121.867 121.223 -0.347 0.000 2.034 153 L HA -0.236 4.106 4.340 0.003 0.000 0.217 153 L C 2.676 179.056 176.870 -0.817 0.000 1.077 153 L CA 1.166 55.648 54.840 -0.597 0.000 0.769 153 L CB -0.612 41.208 42.059 -0.399 0.000 0.890 153 L HN 0.066 nan 8.230 nan 0.000 0.435 154 L N -1.082 119.831 121.223 -0.516 0.000 1.961 154 L HA -0.193 4.149 4.340 0.003 0.000 0.210 154 L C 2.737 179.441 176.870 -0.276 0.000 1.072 154 L CA 1.504 56.085 54.840 -0.432 0.000 0.749 154 L CB -0.862 40.956 42.059 -0.400 0.000 0.889 154 L HN 0.206 nan 8.230 nan 0.000 0.432 155 S N 0.135 115.700 115.700 -0.225 0.000 2.400 155 S HA -0.257 4.215 4.470 0.003 0.000 0.234 155 S C 1.593 176.113 174.600 -0.134 0.000 1.049 155 S CA 1.990 60.101 58.200 -0.148 0.000 1.039 155 S CB -0.743 62.374 63.200 -0.140 0.000 0.856 155 S HN 0.453 nan 8.310 nan 0.000 0.465 156 N N -0.013 118.557 118.700 -0.218 0.000 2.022 156 N HA -0.119 4.623 4.740 0.003 0.000 0.194 156 N C 1.588 177.072 175.510 -0.042 0.000 1.057 156 N CA 1.607 54.552 53.050 -0.175 0.000 0.849 156 N CB -0.343 37.957 38.487 -0.312 0.000 1.044 156 N HN 0.313 nan 8.380 nan 0.000 0.424 157 Y N 1.405 121.693 120.300 -0.020 0.000 2.139 157 Y HA -0.194 4.359 4.550 0.004 0.000 0.282 157 Y C 2.534 178.444 175.900 0.016 0.000 1.179 157 Y CA 0.693 58.804 58.100 0.017 0.000 1.161 157 Y CB -1.215 37.259 38.460 0.023 0.000 0.970 157 Y HN 0.126 nan 8.280 nan 0.000 0.511 158 A N -0.006 122.887 122.820 0.122 0.000 1.883 158 A HA -0.213 4.109 4.320 0.003 0.000 0.217 158 A C 2.356 179.980 177.584 0.067 0.000 1.186 158 A CA 1.909 53.994 52.037 0.080 0.000 0.624 158 A CB -1.203 17.807 19.000 0.016 0.000 0.822 158 A HN 0.427 nan 8.150 nan 0.000 0.444 159 L N -0.414 120.836 121.223 0.046 0.000 2.046 159 L HA -0.196 4.146 4.340 0.003 0.000 0.208 159 L C 2.556 179.468 176.870 0.070 0.000 1.077 159 L CA 2.251 57.118 54.840 0.045 0.000 0.747 159 L CB -0.530 41.545 42.059 0.026 0.000 0.896 159 L HN 0.503 nan 8.230 nan 0.000 0.432 160 Q N -0.596 119.265 119.800 0.101 0.000 2.124 160 Q HA -0.188 4.154 4.340 0.003 0.000 0.202 160 Q C 1.853 177.899 176.000 0.077 0.000 0.977 160 Q CA 1.590 57.456 55.803 0.106 0.000 0.850 160 Q CB -0.254 28.578 28.738 0.156 0.000 0.901 160 Q HN 0.610 nan 8.270 nan 0.000 0.429 161 N N -0.085 118.664 118.700 0.082 0.000 2.443 161 N HA -0.103 4.640 4.740 0.003 0.000 0.184 161 N C 1.633 177.157 175.510 0.024 0.000 1.037 161 N CA 0.845 53.927 53.050 0.054 0.000 0.896 161 N CB 0.214 38.747 38.487 0.076 0.000 0.959 161 N HN 0.096 nan 8.380 nan 0.000 0.442 162 V N 1.511 121.443 119.914 0.030 0.000 2.379 162 V HA -0.100 4.022 4.120 0.003 0.000 0.243 162 V C 2.360 178.457 176.094 0.005 0.000 1.035 162 V CA 0.886 63.194 62.300 0.014 0.000 1.035 162 V CB -0.340 31.498 31.823 0.025 0.000 0.673 162 V HN 0.158 nan 8.190 nan 0.000 0.457 163 M N -0.300 119.316 119.600 0.026 0.000 2.163 163 M HA -0.236 4.246 4.480 0.003 0.000 0.258 163 M C 2.219 178.506 176.300 -0.020 0.000 1.071 163 M CA 2.050 57.365 55.300 0.025 0.000 1.093 163 M CB -0.781 31.849 32.600 0.051 0.000 1.285 163 M HN 0.187 nan 8.290 nan 0.000 0.420 164 I N 0.475 121.023 120.570 -0.037 0.000 2.109 164 I HA -0.398 3.774 4.170 0.003 0.000 0.233 164 I C 2.763 178.782 176.117 -0.164 0.000 1.005 164 I CA 2.376 63.601 61.300 -0.126 0.000 1.294 164 I CB -1.763 36.168 38.000 -0.116 0.000 1.005 164 I HN 0.454 nan 8.210 nan 0.000 0.392 165 S N 0.548 116.176 115.700 -0.120 0.000 2.392 165 S HA -0.186 4.286 4.470 0.003 0.000 0.232 165 S C 1.870 176.412 174.600 -0.096 0.000 1.041 165 S CA 1.441 59.575 58.200 -0.110 0.000 1.026 165 S CB -0.116 63.043 63.200 -0.068 0.000 0.845 165 S HN 0.268 nan 8.310 nan 0.000 0.465 166 I N 1.472 122.000 120.570 -0.071 0.000 2.244 166 I HA 0.029 4.202 4.170 0.003 0.000 0.231 166 I C 2.097 178.172 176.117 -0.071 0.000 1.065 166 I CA 0.710 61.974 61.300 -0.061 0.000 1.358 166 I CB -1.630 36.350 38.000 -0.033 0.000 1.130 166 I HN 0.297 nan 8.210 nan 0.000 0.411 167 L N 1.079 122.270 121.223 -0.054 0.000 2.651 167 L HA -0.133 4.209 4.340 0.003 0.000 0.236 167 L C 0.668 177.497 176.870 -0.068 0.000 1.173 167 L CA 0.731 55.544 54.840 -0.045 0.000 0.843 167 L CB -2.563 39.487 42.059 -0.015 0.000 0.964 167 L HN 0.585 nan 8.230 nan 0.000 0.454 168 N N 0.966 119.597 118.700 -0.114 0.000 2.770 168 N HA -0.150 4.592 4.740 0.003 0.000 0.283 168 N C -2.027 173.410 175.510 -0.121 0.000 1.009 168 N CA -0.375 52.581 53.050 -0.157 0.000 0.828 168 N CB 0.217 38.634 38.487 -0.116 0.000 0.939 168 N HN 0.269 nan 8.380 nan 0.000 0.580 169 P HA 0.047 nan 4.420 nan 0.000 0.277 169 P C 0.695 178.039 177.300 0.074 0.000 1.271 169 P CA -0.426 62.663 63.100 -0.019 0.000 0.795 169 P CB 1.079 32.795 31.700 0.028 0.000 1.101 170 V N -0.862 119.149 119.914 0.162 0.000 2.825 170 V HA 0.236 4.358 4.120 0.003 0.000 0.246 170 V C 1.167 177.462 176.094 0.334 0.000 1.068 170 V CA 1.544 63.974 62.300 0.217 0.000 1.088 170 V CB -0.697 31.180 31.823 0.090 0.000 0.733 170 V HN 0.788 nan 8.190 nan 0.000 0.468 171 A N 0.002 123.012 122.820 0.317 0.000 2.587 171 A HA 0.829 5.152 4.320 0.003 0.000 0.293 171 A C -0.612 177.244 177.584 0.453 0.000 1.087 171 A CA 0.115 52.336 52.037 0.308 0.000 0.692 171 A CB 1.917 21.035 19.000 0.198 0.000 1.291 171 A HN 0.460 nan 8.150 nan 0.000 0.407 172 S N -0.317 115.622 115.700 0.398 0.000 2.543 172 S HA 0.669 5.141 4.470 0.003 0.000 0.273 172 S C -0.858 173.546 174.600 -0.327 0.000 1.152 172 S CA -0.339 57.962 58.200 0.169 0.000 0.910 172 S CB 1.445 64.791 63.200 0.243 0.000 1.105 172 S HN 1.480 nan 8.310 nan 0.000 0.465 173 S N 2.670 117.948 115.700 -0.702 0.000 2.474 173 S HA 0.607 5.079 4.470 0.003 0.000 0.320 173 S C -0.753 173.656 174.600 -0.318 0.000 1.067 173 S CA -0.649 57.063 58.200 -0.813 0.000 1.127 173 S CB -0.540 61.930 63.200 -1.217 0.000 0.971 173 S HN 0.638 nan 8.310 nan 0.000 0.472 174 L N 4.519 125.648 121.223 -0.157 0.000 2.317 174 L HA 0.533 4.875 4.340 0.003 0.000 0.281 174 L C 0.336 177.248 176.870 0.070 0.000 1.024 174 L CA -0.828 53.998 54.840 -0.024 0.000 0.810 174 L CB 1.523 43.584 42.059 0.002 0.000 1.240 174 L HN 0.521 nan 8.230 nan 0.000 0.427 175 K N 3.196 123.679 120.400 0.139 0.000 2.414 175 K HA 0.037 4.359 4.320 0.003 0.000 0.272 175 K C -1.273 175.547 176.600 0.367 0.000 0.993 175 K CA 0.018 56.440 56.287 0.226 0.000 0.964 175 K CB 0.731 33.374 32.500 0.238 0.000 0.925 175 K HN 0.708 nan 8.250 nan 0.000 0.487 176 W N 5.775 127.111 121.300 0.060 0.000 3.473 176 W HA 0.230 4.893 4.660 0.005 0.000 0.324 176 W C -1.858 174.638 176.519 -0.038 0.000 1.099 176 W CA -0.782 56.520 57.345 -0.073 0.000 1.277 176 W CB 1.013 30.379 29.460 -0.157 0.000 1.216 176 W HN 0.569 nan 8.180 nan 0.000 0.423 177 R N 5.716 125.978 120.500 -0.396 0.000 2.500 177 R HA 0.282 4.624 4.340 0.003 0.000 0.299 177 R C -0.584 175.175 176.300 -0.901 0.000 1.038 177 R CA -0.324 55.391 56.100 -0.642 0.000 0.903 177 R CB 1.426 31.623 30.300 -0.172 0.000 1.177 177 R HN 0.559 nan 8.270 nan 0.000 0.455 178 C N 5.876 124.298 119.300 -1.464 0.000 2.563 178 C HA 0.152 4.614 4.460 0.003 0.000 0.411 178 C C -1.962 172.765 174.990 -0.439 0.000 1.386 178 C CA -0.786 57.583 59.018 -1.082 0.000 1.703 178 C CB -0.095 26.911 27.740 -1.224 0.000 2.596 178 C HN 0.533 nan 8.230 nan 0.000 0.605 179 P HA 0.170 nan 4.420 nan 0.000 0.276 179 P C -0.519 176.788 177.300 0.011 0.000 1.235 179 P CA 0.033 63.107 63.100 -0.043 0.000 0.772 179 P CB 0.167 31.809 31.700 -0.096 0.000 0.871 180 F N 5.069 125.024 119.950 0.008 0.000 2.604 180 F HA -0.063 4.467 4.527 0.004 0.000 0.393 180 F C -0.952 174.923 175.800 0.126 0.000 1.043 180 F CA -0.267 57.752 58.000 0.032 0.000 1.227 180 F CB -0.534 38.441 39.000 -0.042 0.000 1.016 180 F HN 0.474 nan 8.300 nan 0.000 0.556 181 P HA -0.268 nan 4.420 nan 0.000 0.211 181 P C 1.271 178.723 177.300 0.254 0.000 1.181 181 P CA 2.106 65.368 63.100 0.270 0.000 0.929 181 P CB -0.034 31.757 31.700 0.153 0.000 0.789 182 D N -0.523 119.983 120.400 0.176 0.000 2.362 182 D HA -0.224 4.418 4.640 0.003 0.000 0.215 182 D C 0.957 177.328 176.300 0.118 0.000 0.978 182 D CA 1.118 55.185 54.000 0.112 0.000 0.921 182 D CB -0.720 40.108 40.800 0.047 0.000 0.895 182 D HN 0.452 nan 8.370 nan 0.000 0.494 183 Q N -1.134 118.768 119.800 0.171 0.000 2.171 183 Q HA 0.072 4.414 4.340 0.003 0.000 0.218 183 Q C 0.465 176.559 176.000 0.157 0.000 0.822 183 Q CA -0.707 55.170 55.803 0.123 0.000 0.987 183 Q CB 0.447 29.234 28.738 0.082 0.000 1.144 183 Q HN 0.287 nan 8.270 nan 0.000 0.494 184 W N 1.428 122.761 121.300 0.055 0.000 2.253 184 W HA -0.106 4.554 4.660 0.001 0.000 0.348 184 W C -0.156 176.389 176.519 0.043 0.000 1.267 184 W CA 0.868 58.249 57.345 0.061 0.000 1.298 184 W CB 0.537 30.038 29.460 0.068 0.000 1.181 184 W HN 0.106 nan 8.180 nan 0.000 0.585 185 I N 2.390 122.728 120.570 -0.387 0.000 3.882 185 I HA 0.091 4.263 4.170 0.003 0.000 0.252 185 I C 0.265 176.356 176.117 -0.042 0.000 1.087 185 I CA 0.855 62.072 61.300 -0.139 0.000 1.764 185 I CB -0.612 37.262 38.000 -0.210 0.000 1.620 185 I HN 0.288 nan 8.210 nan 0.000 0.437 186 K N 0.717 120.962 120.400 -0.259 0.000 2.409 186 K HA 0.582 4.904 4.320 0.003 0.000 0.252 186 K C -1.563 175.097 176.600 0.100 0.000 1.036 186 K CA -0.739 55.604 56.287 0.094 0.000 0.871 186 K CB 1.507 34.046 32.500 0.064 0.000 1.374 186 K HN -0.149 nan 8.250 nan 0.000 0.459 187 D N -0.343 120.315 120.400 0.429 0.000 2.432 187 D HA 0.580 5.222 4.640 0.003 0.000 0.258 187 D C -0.591 175.971 176.300 0.437 0.000 1.146 187 D CA -0.096 54.225 54.000 0.535 0.000 1.015 187 D CB 0.434 41.440 40.800 0.344 0.000 1.107 187 D HN 0.467 nan 8.370 nan 0.000 0.529 188 F N -2.651 117.243 119.950 -0.093 0.000 2.858 188 F HA 0.545 5.074 4.527 0.005 0.000 0.319 188 F C -1.994 173.648 175.800 -0.264 0.000 1.166 188 F CA -1.502 56.451 58.000 -0.077 0.000 0.899 188 F CB 0.476 39.472 39.000 -0.007 0.000 1.332 188 F HN 0.177 nan 8.300 nan 0.000 0.461 189 Y N 2.131 122.422 120.300 -0.016 0.000 2.485 189 Y HA 0.789 5.339 4.550 0.000 0.000 0.345 189 Y C 0.143 175.958 175.900 -0.142 0.000 0.998 189 Y CA -1.405 56.602 58.100 -0.155 0.000 1.059 189 Y CB 1.985 40.410 38.460 -0.059 0.000 1.234 189 Y HN 0.783 nan 8.280 nan 0.000 0.461 190 I N 0.717 121.193 120.570 -0.157 0.000 2.785 190 I HA 0.723 4.895 4.170 0.003 0.000 0.302 190 I C -2.865 173.165 176.117 -0.144 0.000 1.069 190 I CA -2.939 58.217 61.300 -0.240 0.000 1.045 190 I CB 2.561 40.148 38.000 -0.688 0.000 1.236 190 I HN 0.259 nan 8.210 nan 0.000 0.429 191 P HA -0.050 nan 4.420 nan 0.000 0.268 191 P C -0.504 176.785 177.300 -0.019 0.000 1.208 191 P CA 0.347 63.466 63.100 0.032 0.000 0.777 191 P CB 0.398 32.188 31.700 0.150 0.000 0.875 192 H N 0.871 119.906 119.070 -0.058 0.000 2.822 192 H HA 0.340 4.899 4.556 0.004 0.000 0.373 192 H C 0.240 175.494 175.328 -0.123 0.000 1.223 192 H CA 1.370 57.368 56.048 -0.084 0.000 1.436 192 H CB 0.125 29.852 29.762 -0.059 0.000 1.439 192 H HN 0.776 nan 8.280 nan 0.000 0.618 193 G N 2.701 111.153 108.800 -0.581 0.000 2.318 193 G HA2 -0.080 3.882 3.960 0.003 0.000 0.302 193 G HA3 -0.080 3.882 3.960 0.003 0.000 0.302 193 G C -1.278 173.444 174.900 -0.297 0.000 1.633 193 G CA -0.744 44.149 45.100 -0.345 0.000 0.965 193 G HN 0.798 nan 8.290 nan 0.000 0.698 194 N N -0.203 118.365 118.700 -0.220 0.000 2.508 194 N HA 0.406 5.148 4.740 0.003 0.000 0.264 194 N C -0.121 175.420 175.510 0.052 0.000 1.216 194 N CA 0.073 53.027 53.050 -0.160 0.000 0.943 194 N CB 0.446 38.685 38.487 -0.413 0.000 1.113 194 N HN 0.404 nan 8.380 nan 0.000 0.447 195 K N 3.219 123.747 120.400 0.214 0.000 2.425 195 K HA 0.276 4.598 4.320 0.003 0.000 0.259 195 K C -0.738 176.146 176.600 0.473 0.000 0.978 195 K CA -0.375 56.109 56.287 0.329 0.000 0.883 195 K CB 1.358 34.072 32.500 0.356 0.000 1.110 195 K HN 0.495 nan 8.250 nan 0.000 0.436 196 M N 1.799 121.663 119.600 0.439 0.000 2.233 196 M HA 0.374 4.856 4.480 0.003 0.000 0.355 196 M C -0.634 175.794 176.300 0.214 0.000 1.191 196 M CA -0.918 54.590 55.300 0.347 0.000 1.101 196 M CB 0.610 33.407 32.600 0.329 0.000 1.592 196 M HN 0.118 nan 8.290 nan 0.000 0.461 197 L N 3.003 124.327 121.223 0.168 0.000 2.452 197 L HA 0.278 4.620 4.340 0.003 0.000 0.267 197 L C 0.242 177.204 176.870 0.155 0.000 1.188 197 L CA 0.401 55.352 54.840 0.185 0.000 0.821 197 L CB 0.513 42.687 42.059 0.192 0.000 1.102 197 L HN 0.841 nan 8.230 nan 0.000 0.470 198 Q N 2.813 122.676 119.800 0.104 0.000 2.307 198 Q HA 0.435 4.777 4.340 0.003 0.000 0.262 198 Q C -2.277 173.671 176.000 -0.087 0.000 0.961 198 Q CA -1.793 53.999 55.803 -0.017 0.000 0.882 198 Q CB 1.600 30.345 28.738 0.012 0.000 1.264 198 Q HN 0.381 nan 8.270 nan 0.000 0.446 199 P HA 0.107 nan 4.420 nan 0.000 0.276 199 P C -0.796 176.406 177.300 -0.163 0.000 1.252 199 P CA -0.473 62.388 63.100 -0.399 0.000 0.802 199 P CB 0.314 31.623 31.700 -0.652 0.000 1.035 200 F N -2.343 117.518 119.950 -0.148 0.000 3.019 200 F HA -0.217 4.312 4.527 0.003 0.000 0.259 200 F C 0.679 176.427 175.800 -0.086 0.000 0.976 200 F CA 0.788 58.715 58.000 -0.121 0.000 0.876 200 F CB -2.104 36.785 39.000 -0.185 0.000 0.784 200 F HN 0.212 nan 8.300 nan 0.000 0.786 201 A N -0.829 122.013 122.820 0.036 0.000 2.320 201 A HA 0.806 5.128 4.320 0.003 0.000 0.334 201 A C -2.117 175.482 177.584 0.025 0.000 1.147 201 A CA -1.944 50.113 52.037 0.034 0.000 0.820 201 A CB 0.623 19.637 19.000 0.023 0.000 1.218 201 A HN 0.001 nan 8.150 nan 0.000 0.482 202 P HA -0.107 nan 4.420 nan 0.000 0.261 202 P C 0.960 178.255 177.300 -0.008 0.000 1.140 202 P CA 0.929 64.055 63.100 0.042 0.000 0.757 202 P CB 0.355 32.102 31.700 0.078 0.000 0.735 203 S N 2.046 117.710 115.700 -0.059 0.000 2.406 203 S HA -0.246 4.226 4.470 0.003 0.000 0.242 203 S C 0.778 175.090 174.600 -0.481 0.000 1.079 203 S CA 1.762 59.795 58.200 -0.278 0.000 1.133 203 S CB -0.759 62.288 63.200 -0.254 0.000 1.005 203 S HN 0.543 nan 8.310 nan 0.000 0.443 204 Y N 0.929 121.274 120.300 0.076 0.000 2.557 204 Y HA 0.554 5.106 4.550 0.003 0.000 0.352 204 Y C 0.420 176.424 175.900 0.174 0.000 0.918 204 Y CA -0.742 57.421 58.100 0.106 0.000 1.232 204 Y CB 0.320 38.861 38.460 0.135 0.000 1.235 204 Y HN 0.094 nan 8.280 nan 0.000 0.596 205 S N 0.356 116.180 115.700 0.207 0.000 2.654 205 S HA 0.758 5.230 4.470 0.003 0.000 0.283 205 S C 0.805 175.494 174.600 0.149 0.000 1.180 205 S CA 0.038 58.350 58.200 0.187 0.000 1.021 205 S CB 1.308 64.578 63.200 0.117 0.000 1.018 205 S HN 0.423 nan 8.310 nan 0.000 0.532 206 A N 2.397 125.274 122.820 0.095 0.000 2.564 206 A HA 0.375 4.697 4.320 0.003 0.000 0.279 206 A C 0.344 177.879 177.584 -0.082 0.000 1.232 206 A CA -0.368 51.675 52.037 0.009 0.000 0.950 206 A CB -0.225 18.725 19.000 -0.084 0.000 1.138 206 A HN 0.823 nan 8.150 nan 0.000 0.526 207 E N 1.014 121.203 120.200 -0.018 0.000 2.390 207 E HA 0.496 4.848 4.350 0.003 0.000 0.261 207 E C -0.246 176.359 176.600 0.008 0.000 1.076 207 E CA -0.041 56.346 56.400 -0.022 0.000 0.905 207 E CB 0.415 30.139 29.700 0.039 0.000 0.984 207 E HN 0.571 nan 8.360 nan 0.000 0.427 208 M N 1.498 121.117 119.600 0.031 0.000 2.484 208 M HA 0.426 4.908 4.480 0.003 0.000 0.292 208 M C -1.522 174.879 176.300 0.168 0.000 1.123 208 M CA -1.137 54.224 55.300 0.103 0.000 0.910 208 M CB 1.363 34.030 32.600 0.112 0.000 1.782 208 M HN 0.159 nan 8.290 nan 0.000 0.512 209 R N 2.210 122.808 120.500 0.164 0.000 2.340 209 R HA 0.490 4.832 4.340 0.003 0.000 0.300 209 R C -0.745 175.645 176.300 0.149 0.000 1.069 209 R CA -0.766 55.416 56.100 0.137 0.000 0.984 209 R CB 0.542 30.888 30.300 0.077 0.000 1.003 209 R HN 0.802 nan 8.270 nan 0.000 0.459 210 L N 4.754 126.038 121.223 0.102 0.000 2.334 210 L HA 0.234 4.576 4.340 0.003 0.000 0.286 210 L C -0.590 176.243 176.870 -0.061 0.000 1.108 210 L CA 0.054 54.910 54.840 0.027 0.000 0.875 210 L CB 0.041 42.045 42.059 -0.091 0.000 1.246 210 L HN 0.464 nan 8.230 nan 0.000 0.439 211 L N 5.036 126.246 121.223 -0.020 0.000 2.281 211 L HA 0.501 4.843 4.340 0.003 0.000 0.285 211 L C 0.084 176.923 176.870 -0.053 0.000 1.074 211 L CA -0.255 54.557 54.840 -0.046 0.000 0.817 211 L CB 0.691 42.833 42.059 0.139 0.000 1.168 211 L HN 0.745 nan 8.230 nan 0.000 0.434 212 S N 3.505 119.155 115.700 -0.083 0.000 2.572 212 S HA 0.679 5.152 4.470 0.003 0.000 0.274 212 S C -0.812 173.561 174.600 -0.378 0.000 1.150 212 S CA -0.819 57.249 58.200 -0.219 0.000 0.944 212 S CB 1.664 64.698 63.200 -0.276 0.000 1.071 212 S HN 0.405 nan 8.310 nan 0.000 0.479 213 I N 2.921 123.269 120.570 -0.371 0.000 2.412 213 I HA 0.422 4.594 4.170 0.003 0.000 0.296 213 I C -0.978 174.830 176.117 -0.514 0.000 0.987 213 I CA -0.883 60.217 61.300 -0.334 0.000 1.180 213 I CB 1.104 39.014 38.000 -0.149 0.000 1.340 213 I HN 0.661 nan 8.210 nan 0.000 0.455 214 Y N 2.577 122.889 120.300 0.020 0.000 2.352 214 Y HA 0.168 4.719 4.550 0.002 0.000 0.326 214 Y C 1.675 177.567 175.900 -0.014 0.000 1.166 214 Y CA -0.600 57.502 58.100 0.003 0.000 1.182 214 Y CB 1.326 39.789 38.460 0.005 0.000 1.216 214 Y HN 0.644 nan 8.280 nan 0.000 0.474 215 T N -2.007 112.623 114.554 0.127 0.000 2.978 215 T HA 0.352 4.704 4.350 0.003 0.000 0.262 215 T C 1.263 175.995 174.700 0.053 0.000 1.063 215 T CA 1.035 63.165 62.100 0.051 0.000 1.140 215 T CB -0.313 68.566 68.868 0.018 0.000 0.886 215 T HN 1.051 nan 8.240 nan 0.000 0.470 216 G N 1.073 109.917 108.800 0.074 0.000 1.929 216 G HA2 -0.133 3.829 3.960 0.003 0.000 0.219 216 G HA3 -0.133 3.829 3.960 0.003 0.000 0.219 216 G C 0.279 175.188 174.900 0.014 0.000 2.200 216 G CA 0.112 45.235 45.100 0.038 0.000 1.552 216 G HN 0.360 nan 8.290 nan 0.000 0.498 217 E N 1.973 122.176 120.200 0.005 0.000 2.451 217 E HA 0.315 4.667 4.350 0.003 0.000 0.194 217 E C -0.127 176.469 176.600 -0.008 0.000 1.027 217 E CA -0.103 56.292 56.400 -0.008 0.000 0.914 217 E CB 0.254 29.947 29.700 -0.011 0.000 1.054 217 E HN 0.378 nan 8.360 nan 0.000 0.461 218 N N 1.105 119.809 118.700 0.007 0.000 2.790 218 N HA 0.143 4.885 4.740 0.003 0.000 0.256 218 N C -0.695 174.834 175.510 0.031 0.000 1.409 218 N CA -0.180 52.872 53.050 0.003 0.000 0.799 218 N CB 0.951 39.431 38.487 -0.011 0.000 1.170 218 N HN 0.188 nan 8.380 nan 0.000 0.507 219 M N 1.351 120.969 119.600 0.030 0.000 2.226 219 M HA 0.250 4.733 4.480 0.003 0.000 0.324 219 M C -0.580 175.746 176.300 0.043 0.000 1.112 219 M CA 0.379 55.722 55.300 0.072 0.000 1.176 219 M CB 0.752 33.357 32.600 0.008 0.000 1.430 219 M HN 0.185 nan 8.290 nan 0.000 0.462 220 R N 3.545 124.092 120.500 0.078 0.000 2.548 220 R HA 0.583 4.925 4.340 0.003 0.000 0.280 220 R C -1.967 174.383 176.300 0.082 0.000 1.061 220 R CA -0.762 55.357 56.100 0.031 0.000 0.915 220 R CB 1.724 31.991 30.300 -0.055 0.000 1.210 220 R HN 0.551 nan 8.270 nan 0.000 0.442 221 L N 0.735 121.995 121.223 0.061 0.000 2.341 221 L HA 0.599 4.941 4.340 0.003 0.000 0.267 221 L C -0.053 176.905 176.870 0.146 0.000 1.009 221 L CA -0.613 54.284 54.840 0.095 0.000 0.819 221 L CB 2.206 44.312 42.059 0.078 0.000 1.323 221 L HN 0.484 nan 8.230 nan 0.000 0.425 222 T N 0.863 115.481 114.554 0.106 0.000 2.770 222 T HA 0.405 4.757 4.350 0.003 0.000 0.283 222 T C -0.144 174.542 174.700 -0.024 0.000 0.988 222 T CA -0.584 61.555 62.100 0.065 0.000 0.957 222 T CB 1.134 69.991 68.868 -0.018 0.000 0.930 222 T HN 0.437 nan 8.240 nan 0.000 0.443 223 R N 2.754 123.233 120.500 -0.034 0.000 2.489 223 R HA 0.335 4.677 4.340 0.003 0.000 0.287 223 R C -0.864 175.194 176.300 -0.404 0.000 1.053 223 R CA -0.101 55.684 56.100 -0.525 0.000 1.036 223 R CB 0.270 30.352 30.300 -0.362 0.000 0.966 223 R HN 0.388 nan 8.270 nan 0.000 0.432 224 V N 4.491 124.057 119.914 -0.580 0.000 2.435 224 V HA 0.318 4.441 4.120 0.003 0.000 0.290 224 V C 0.309 176.373 176.094 -0.050 0.000 1.030 224 V CA -0.362 61.712 62.300 -0.377 0.000 0.881 224 V CB 1.713 33.018 31.823 -0.863 0.000 0.983 224 V HN 1.019 nan 8.190 nan 0.000 0.445 225 T N 1.144 115.710 114.554 0.019 0.000 2.916 225 T HA 0.407 4.759 4.350 0.003 0.000 0.292 225 T C 0.722 175.067 174.700 -0.592 0.000 1.064 225 T CA -0.674 61.313 62.100 -0.188 0.000 1.011 225 T CB 1.926 70.681 68.868 -0.188 0.000 1.152 225 T HN 0.531 nan 8.240 nan 0.000 0.510 226 K N 0.486 120.075 120.400 -1.352 0.000 2.148 226 K HA -0.110 4.212 4.320 0.003 0.000 0.204 226 K C 2.274 178.634 176.600 -0.400 0.000 1.050 226 K CA 1.772 57.356 56.287 -1.172 0.000 0.942 226 K CB -0.440 31.304 32.500 -1.261 0.000 0.724 226 K HN 0.691 nan 8.250 nan 0.000 0.446 227 S N 0.803 116.322 115.700 -0.302 0.000 2.368 227 S HA -0.171 4.301 4.470 0.003 0.000 0.225 227 S C 1.475 176.054 174.600 -0.035 0.000 1.030 227 S CA 1.424 59.544 58.200 -0.132 0.000 0.999 227 S CB -0.364 62.771 63.200 -0.108 0.000 0.844 227 S HN 0.297 nan 8.310 nan 0.000 0.459 228 D N 2.565 122.959 120.400 -0.011 0.000 2.104 228 D HA -0.019 4.623 4.640 0.003 0.000 0.194 228 D C 2.349 178.840 176.300 0.319 0.000 0.994 228 D CA 1.543 55.632 54.000 0.149 0.000 0.830 228 D CB -0.776 40.130 40.800 0.177 0.000 0.959 228 D HN 0.577 nan 8.370 nan 0.000 0.452 229 A N 0.793 123.751 122.820 0.230 0.000 1.978 229 A HA -0.153 4.169 4.320 0.003 0.000 0.220 229 A C 2.570 180.292 177.584 0.230 0.000 1.170 229 A CA 1.179 53.375 52.037 0.266 0.000 0.636 229 A CB -0.727 18.442 19.000 0.281 0.000 0.810 229 A HN 0.151 nan 8.150 nan 0.000 0.448 230 V N 0.821 120.816 119.914 0.134 0.000 2.295 230 V HA -0.316 3.807 4.120 0.003 0.000 0.246 230 V C 2.419 178.593 176.094 0.135 0.000 1.049 230 V CA 2.204 64.566 62.300 0.105 0.000 1.024 230 V CB -1.029 30.821 31.823 0.044 0.000 0.648 230 V HN 0.835 nan 8.190 nan 0.000 0.447 231 N N -0.990 117.786 118.700 0.127 0.000 2.060 231 N HA -0.276 4.466 4.740 0.003 0.000 0.195 231 N C 1.950 177.552 175.510 0.153 0.000 1.028 231 N CA 2.164 55.268 53.050 0.089 0.000 0.861 231 N CB -0.249 38.263 38.487 0.043 0.000 1.029 231 N HN 0.545 nan 8.380 nan 0.000 0.428 232 Y N 1.151 121.550 120.300 0.164 0.000 2.036 232 Y HA -0.228 4.323 4.550 0.002 0.000 0.273 232 Y C 2.744 178.718 175.900 0.123 0.000 1.135 232 Y CA 1.922 60.094 58.100 0.119 0.000 1.106 232 Y CB -0.758 37.610 38.460 -0.154 0.000 0.976 232 Y HN 0.183 nan 8.280 nan 0.000 0.483 233 E N 0.405 120.749 120.200 0.241 0.000 2.068 233 E HA -0.312 4.040 4.350 0.003 0.000 0.207 233 E C 2.130 178.894 176.600 0.273 0.000 1.032 233 E CA 2.075 58.610 56.400 0.226 0.000 0.839 233 E CB -0.098 29.714 29.700 0.186 0.000 0.758 233 E HN 0.384 nan 8.360 nan 0.000 0.457 234 K N 0.319 120.843 120.400 0.207 0.000 1.977 234 K HA -0.210 4.112 4.320 0.003 0.000 0.218 234 K C 2.326 179.039 176.600 0.188 0.000 1.051 234 K CA 1.735 58.129 56.287 0.177 0.000 0.953 234 K CB -0.228 32.326 32.500 0.091 0.000 0.727 234 K HN 0.019 nan 8.250 nan 0.000 0.445 235 K N 0.153 120.625 120.400 0.120 0.000 2.020 235 K HA -0.159 4.163 4.320 0.003 0.000 0.212 235 K C 2.307 179.006 176.600 0.166 0.000 1.050 235 K CA 1.710 58.030 56.287 0.055 0.000 0.929 235 K CB -0.106 32.325 32.500 -0.114 0.000 0.714 235 K HN 0.110 nan 8.250 nan 0.000 0.443 236 M N -0.253 119.500 119.600 0.255 0.000 2.073 236 M HA -0.237 4.245 4.480 0.003 0.000 0.258 236 M C 2.224 178.637 176.300 0.187 0.000 1.070 236 M CA 1.659 57.098 55.300 0.231 0.000 1.103 236 M CB -1.132 31.620 32.600 0.253 0.000 1.321 236 M HN 0.194 nan 8.290 nan 0.000 0.405 237 Y N 0.367 120.739 120.300 0.119 0.000 2.151 237 Y HA -0.347 4.205 4.550 0.003 0.000 0.284 237 Y C 2.537 178.497 175.900 0.101 0.000 1.166 237 Y CA 2.176 60.313 58.100 0.063 0.000 1.163 237 Y CB -0.974 37.463 38.460 -0.038 0.000 0.974 237 Y HN 0.321 nan 8.280 nan 0.000 0.511 238 Y N -0.109 120.153 120.300 -0.063 0.000 2.081 238 Y HA -0.300 4.252 4.550 0.003 0.000 0.280 238 Y C 2.291 178.074 175.900 -0.195 0.000 1.163 238 Y CA 1.980 59.995 58.100 -0.143 0.000 1.135 238 Y CB -1.138 37.266 38.460 -0.093 0.000 0.970 238 Y HN 0.238 nan 8.280 nan 0.000 0.498 239 L N 1.625 122.684 121.223 -0.273 0.000 1.956 239 L HA -0.315 4.027 4.340 0.003 0.000 0.216 239 L C 2.125 178.777 176.870 -0.363 0.000 1.073 239 L CA 2.456 57.056 54.840 -0.400 0.000 0.762 239 L CB -1.399 40.551 42.059 -0.182 0.000 0.889 239 L HN 0.370 nan 8.230 nan 0.000 0.433 240 N N -0.355 118.204 118.700 -0.236 0.000 2.137 240 N HA -0.254 4.488 4.740 0.003 0.000 0.190 240 N C 1.847 177.132 175.510 -0.375 0.000 1.017 240 N CA 1.819 54.695 53.050 -0.290 0.000 0.859 240 N CB -0.240 38.124 38.487 -0.206 0.000 1.002 240 N HN 0.505 nan 8.380 nan 0.000 0.428 241 K N -0.029 120.174 120.400 -0.328 0.000 2.244 241 K HA 0.095 4.417 4.320 0.003 0.000 0.200 241 K C 1.511 177.965 176.600 -0.245 0.000 1.052 241 K CA 0.291 56.430 56.287 -0.246 0.000 0.980 241 K CB 0.380 32.650 32.500 -0.385 0.000 0.838 241 K HN -0.073 nan 8.250 nan 0.000 0.481 242 I N 0.685 121.056 120.570 -0.332 0.000 2.729 242 I HA -0.064 4.108 4.170 0.003 0.000 0.256 242 I C 2.257 178.131 176.117 -0.405 0.000 1.115 242 I CA 0.560 61.678 61.300 -0.304 0.000 1.446 242 I CB -0.882 36.972 38.000 -0.243 0.000 1.176 242 I HN -0.104 nan 8.210 nan 0.000 0.446 243 V N 2.003 121.542 119.914 -0.625 0.000 2.221 243 V HA -0.205 3.917 4.120 0.003 0.000 0.242 243 V C 2.668 178.340 176.094 -0.704 0.000 1.041 243 V CA 1.738 63.625 62.300 -0.687 0.000 0.995 243 V CB -0.976 30.384 31.823 -0.773 0.000 0.635 243 V HN 0.290 nan 8.190 nan 0.000 0.448 244 R N 0.740 120.863 120.500 -0.630 0.000 2.117 244 R HA -0.138 4.204 4.340 0.003 0.000 0.243 244 R C 1.634 177.865 176.300 -0.115 0.000 1.143 244 R CA 1.486 57.405 56.100 -0.301 0.000 0.968 244 R CB -0.546 29.689 30.300 -0.109 0.000 0.863 244 R HN 0.423 nan 8.270 nan 0.000 0.444 245 N N 1.121 119.722 118.700 -0.165 0.000 2.466 245 N HA 0.001 4.743 4.740 0.003 0.000 0.211 245 N C -0.374 175.099 175.510 -0.063 0.000 1.256 245 N CA 0.582 53.581 53.050 -0.085 0.000 0.840 245 N CB 0.215 38.647 38.487 -0.092 0.000 1.079 245 N HN 0.069 nan 8.380 nan 0.000 0.466 246 K N -1.041 119.319 120.400 -0.067 0.000 2.280 246 K HA 0.546 4.868 4.320 0.003 0.000 0.234 246 K C -0.814 175.799 176.600 0.022 0.000 1.028 246 K CA -0.667 55.592 56.287 -0.046 0.000 0.882 246 K CB 1.748 34.186 32.500 -0.103 0.000 1.194 246 K HN -0.330 nan 8.250 nan 0.000 0.458 247 V N 1.973 121.890 119.914 0.004 0.000 2.444 247 V HA 0.304 4.426 4.120 0.003 0.000 0.294 247 V C -0.866 175.211 176.094 -0.027 0.000 1.022 247 V CA -1.087 61.225 62.300 0.020 0.000 0.850 247 V CB 1.676 33.507 31.823 0.013 0.000 0.992 247 V HN 0.469 nan 8.190 nan 0.000 0.426 248 V N 5.492 125.376 119.914 -0.050 0.000 2.313 248 V HA 0.061 4.183 4.120 0.003 0.000 0.252 248 V C 1.421 177.460 176.094 -0.092 0.000 1.112 248 V CA 0.153 62.337 62.300 -0.192 0.000 0.984 248 V CB 0.607 32.084 31.823 -0.577 0.000 1.157 248 V HN 0.865 nan 8.190 nan 0.000 0.493 249 V N 1.936 121.803 119.914 -0.079 0.000 2.867 249 V HA -0.178 3.944 4.120 0.003 0.000 0.260 249 V C 1.798 177.860 176.094 -0.053 0.000 1.099 249 V CA 2.027 64.296 62.300 -0.052 0.000 1.122 249 V CB -0.961 30.834 31.823 -0.047 0.000 0.708 249 V HN 0.934 nan 8.190 nan 0.000 0.490 250 N N -0.385 118.272 118.700 -0.071 0.000 2.402 250 N HA -0.054 4.688 4.740 0.003 0.000 0.174 250 N C 0.981 176.483 175.510 -0.013 0.000 1.027 250 N CA -0.031 52.989 53.050 -0.051 0.000 0.891 250 N CB -0.277 38.171 38.487 -0.064 0.000 1.016 250 N HN 0.495 nan 8.380 nan 0.000 0.439 251 F N 3.951 123.755 119.950 -0.244 0.000 2.506 251 F HA -0.020 4.510 4.527 0.004 0.000 0.387 251 F C 0.015 175.762 175.800 -0.089 0.000 1.053 251 F CA -0.809 57.050 58.000 -0.235 0.000 1.083 251 F CB -0.336 38.428 39.000 -0.394 0.000 1.010 251 F HN -0.016 nan 8.300 nan 0.000 0.551 252 D N 5.762 126.024 120.400 -0.229 0.000 2.608 252 D HA 0.077 4.719 4.640 0.003 0.000 0.224 252 D C -1.333 174.708 176.300 -0.432 0.000 1.123 252 D CA 0.351 54.188 54.000 -0.271 0.000 1.030 252 D CB -0.576 40.156 40.800 -0.114 0.000 1.093 252 D HN 0.443 nan 8.370 nan 0.000 0.497 253 Y N 1.274 121.049 120.300 -0.874 0.000 2.545 253 Y HA 0.354 4.906 4.550 0.004 0.000 0.348 253 Y C -1.837 173.823 175.900 -0.400 0.000 1.002 253 Y CA -2.247 55.398 58.100 -0.758 0.000 1.039 253 Y CB 1.732 39.354 38.460 -1.397 0.000 1.271 253 Y HN 0.108 nan 8.280 nan 0.000 0.467 254 P HA -0.210 nan 4.420 nan 0.000 0.208 254 P C -0.287 176.877 177.300 -0.227 0.000 1.180 254 P CA 1.514 64.378 63.100 -0.393 0.000 0.935 254 P CB 0.099 31.520 31.700 -0.465 0.000 0.785 255 N N -0.242 118.368 118.700 -0.149 0.000 2.514 255 N HA 0.018 4.760 4.740 0.003 0.000 0.277 255 N C 0.332 175.893 175.510 0.085 0.000 1.126 255 N CA 0.341 53.278 53.050 -0.188 0.000 0.978 255 N CB 0.672 38.722 38.487 -0.727 0.000 1.106 255 N HN 0.116 nan 8.380 nan 0.000 0.461 256 Q N 0.961 120.800 119.800 0.066 0.000 2.217 256 Q HA 0.100 4.442 4.340 0.003 0.000 0.217 256 Q C -0.645 175.519 176.000 0.274 0.000 0.844 256 Q CA -0.251 55.697 55.803 0.242 0.000 0.957 256 Q CB 0.619 29.424 28.738 0.111 0.000 1.127 256 Q HN 0.576 nan 8.270 nan 0.000 0.503 257 E N 0.234 120.583 120.200 0.248 0.000 2.437 257 E HA -0.134 4.218 4.350 0.003 0.000 0.263 257 E C 0.264 177.062 176.600 0.331 0.000 1.030 257 E CA 0.115 56.687 56.400 0.287 0.000 0.934 257 E CB 0.245 30.169 29.700 0.374 0.000 0.943 257 E HN 0.119 nan 8.360 nan 0.000 0.444 258 Y N 3.338 123.716 120.300 0.131 0.000 2.030 258 Y HA -0.410 4.142 4.550 0.003 0.000 0.272 258 Y C 1.519 177.472 175.900 0.088 0.000 1.185 258 Y CA 2.543 60.715 58.100 0.120 0.000 1.120 258 Y CB -0.140 38.322 38.460 0.004 0.000 0.955 258 Y HN 0.616 nan 8.280 nan 0.000 0.495 259 D N -0.774 119.544 120.400 -0.136 0.000 2.133 259 D HA -0.267 4.375 4.640 0.003 0.000 0.192 259 D C 2.107 178.154 176.300 -0.421 0.000 1.001 259 D CA 2.229 55.926 54.000 -0.505 0.000 0.844 259 D CB -0.708 39.551 40.800 -0.901 0.000 0.944 259 D HN 0.491 nan 8.370 nan 0.000 0.447 260 Y N -0.125 120.117 120.300 -0.098 0.000 2.207 260 Y HA -0.197 4.355 4.550 0.004 0.000 0.287 260 Y C 2.179 178.154 175.900 0.125 0.000 1.156 260 Y CA 0.774 58.995 58.100 0.202 0.000 1.182 260 Y CB -0.540 38.178 38.460 0.429 0.000 0.979 260 Y HN -0.004 nan 8.280 nan 0.000 0.521 261 F N -0.057 119.841 119.950 -0.087 0.000 2.134 261 F HA -0.197 4.333 4.527 0.004 0.000 0.299 261 F C 2.526 178.006 175.800 -0.533 0.000 1.097 261 F CA 2.027 59.557 58.000 -0.784 0.000 1.264 261 F CB -1.103 37.403 39.000 -0.825 0.000 1.001 261 F HN 0.224 nan 8.300 nan 0.000 0.479 262 H N -0.244 118.283 119.070 -0.904 0.000 2.293 262 H HA -0.223 4.335 4.556 0.003 0.000 0.300 262 H C 2.440 177.463 175.328 -0.508 0.000 1.082 262 H CA 1.644 57.119 56.048 -0.955 0.000 1.308 262 H CB -0.265 28.873 29.762 -1.040 0.000 1.375 262 H HN 0.399 nan 8.280 nan 0.000 0.495 263 M N 0.250 119.641 119.600 -0.348 0.000 2.260 263 M HA -0.249 4.233 4.480 0.003 0.000 0.261 263 M C 1.931 178.161 176.300 -0.116 0.000 1.066 263 M CA 1.672 56.828 55.300 -0.240 0.000 1.082 263 M CB -0.279 32.302 32.600 -0.031 0.000 1.388 263 M HN 0.412 nan 8.290 nan 0.000 0.419 264 Y N 0.473 120.661 120.300 -0.187 0.000 2.092 264 Y HA -0.236 4.316 4.550 0.003 0.000 0.282 264 Y C 1.638 177.472 175.900 -0.110 0.000 1.126 264 Y CA 2.102 60.119 58.100 -0.138 0.000 1.111 264 Y CB -0.901 37.504 38.460 -0.091 0.000 0.987 264 Y HN 0.201 nan 8.280 nan 0.000 0.489 265 F N 0.337 120.268 119.950 -0.031 0.000 2.346 265 F HA -0.304 4.225 4.527 0.003 0.000 0.301 265 F C 2.149 177.837 175.800 -0.186 0.000 1.070 265 F CA 1.548 59.488 58.000 -0.100 0.000 1.407 265 F CB -0.359 38.485 39.000 -0.260 0.000 1.072 265 F HN 0.201 nan 8.300 nan 0.000 0.543 266 M N -1.253 118.259 119.600 -0.146 0.000 2.191 266 M HA -0.115 4.367 4.480 0.003 0.000 0.262 266 M C 2.194 178.455 176.300 -0.064 0.000 1.083 266 M CA 1.370 56.529 55.300 -0.235 0.000 1.154 266 M CB -0.772 31.576 32.600 -0.419 0.000 1.344 266 M HN 0.050 nan 8.290 nan 0.000 0.431 267 L N 0.571 121.698 121.223 -0.160 0.000 2.191 267 L HA -0.166 4.176 4.340 0.003 0.000 0.212 267 L C 2.682 179.414 176.870 -0.231 0.000 1.103 267 L CA 1.051 55.790 54.840 -0.168 0.000 0.769 267 L CB -0.961 40.978 42.059 -0.200 0.000 0.908 267 L HN 0.382 nan 8.230 nan 0.000 0.438 268 R N 0.577 120.862 120.500 -0.358 0.000 2.170 268 R HA -0.187 4.155 4.340 0.003 0.000 0.242 268 R C 1.932 178.093 176.300 -0.232 0.000 1.145 268 R CA 1.942 57.815 56.100 -0.377 0.000 0.984 268 R CB -1.175 28.839 30.300 -0.477 0.000 0.869 268 R HN 0.454 nan 8.270 nan 0.000 0.455 269 T N -1.871 112.590 114.554 -0.154 0.000 3.065 269 T HA 0.222 4.574 4.350 0.003 0.000 0.252 269 T C 0.830 175.363 174.700 -0.280 0.000 1.099 269 T CA -0.216 61.785 62.100 -0.166 0.000 1.063 269 T CB 0.075 68.939 68.868 -0.006 0.000 0.948 269 T HN 0.013 nan 8.240 nan 0.000 0.506 270 V N 1.877 121.693 119.914 -0.165 0.000 2.924 270 V HA 0.269 4.391 4.120 0.003 0.000 0.305 270 V C -0.147 175.874 176.094 -0.120 0.000 1.073 270 V CA -0.721 61.511 62.300 -0.113 0.000 1.098 270 V CB 0.013 31.808 31.823 -0.046 0.000 1.000 270 V HN 0.353 nan 8.190 nan 0.000 0.484 271 Y N 1.432 121.844 120.300 0.187 0.000 2.387 271 Y HA 0.616 5.168 4.550 0.003 0.000 0.330 271 Y C 0.234 176.258 175.900 0.207 0.000 1.133 271 Y CA -0.771 57.430 58.100 0.169 0.000 1.152 271 Y CB 1.664 40.210 38.460 0.144 0.000 1.215 271 Y HN 0.691 nan 8.280 nan 0.000 0.466 272 C N 4.527 124.047 119.300 0.366 0.000 2.924 272 C HA 0.269 4.732 4.460 0.003 0.000 0.400 272 C C 0.805 175.940 174.990 0.242 0.000 1.032 272 C CA -0.957 58.232 59.018 0.285 0.000 1.236 272 C CB -0.061 27.909 27.740 0.384 0.000 1.660 272 C HN 0.975 nan 8.230 nan 0.000 0.510 273 N N 2.194 120.976 118.700 0.137 0.000 2.025 273 N HA -0.124 4.618 4.740 0.003 0.000 0.194 273 N C 0.655 176.215 175.510 0.083 0.000 1.044 273 N CA 1.111 54.214 53.050 0.088 0.000 0.851 273 N CB -0.214 38.293 38.487 0.034 0.000 1.036 273 N HN 0.774 nan 8.380 nan 0.000 0.422 274 K N 1.838 122.279 120.400 0.069 0.000 2.547 274 K HA -0.096 4.226 4.320 0.003 0.000 0.275 274 K C -0.597 175.912 176.600 -0.152 0.000 1.001 274 K CA 0.500 56.745 56.287 -0.070 0.000 1.111 274 K CB 0.258 32.695 32.500 -0.105 0.000 0.832 274 K HN 0.084 nan 8.250 nan 0.000 0.485 275 T N 4.557 118.981 114.554 -0.218 0.000 2.901 275 T HA 0.276 4.628 4.350 0.003 0.000 0.301 275 T C -0.424 174.067 174.700 -0.349 0.000 1.012 275 T CA -0.005 62.003 62.100 -0.154 0.000 1.135 275 T CB 0.092 68.900 68.868 -0.100 0.000 0.936 275 T HN 0.323 nan 8.240 nan 0.000 0.539 276 F N 1.712 121.688 119.950 0.044 0.000 2.578 276 F HA 0.442 4.971 4.527 0.004 0.000 0.311 276 F C -1.730 174.097 175.800 0.044 0.000 1.094 276 F CA -2.029 55.998 58.000 0.044 0.000 0.923 276 F CB 1.427 40.473 39.000 0.078 0.000 1.230 276 F HN 0.413 nan 8.300 nan 0.000 0.450 277 P HA 0.093 nan 4.420 nan 0.000 0.208 277 P C 0.093 177.487 177.300 0.157 0.000 1.100 277 P CA 0.410 63.607 63.100 0.161 0.000 0.673 277 P CB -0.330 31.445 31.700 0.126 0.000 0.690 278 T N -2.595 112.038 114.554 0.131 0.000 2.640 278 T HA 0.028 4.380 4.350 0.003 0.000 0.316 278 T C 1.198 175.969 174.700 0.118 0.000 1.036 278 T CA 0.361 62.532 62.100 0.118 0.000 1.009 278 T CB -0.410 68.525 68.868 0.112 0.000 1.017 278 T HN 0.034 nan 8.240 nan 0.000 0.530 279 T N -0.278 114.346 114.554 0.117 0.000 2.809 279 T HA 0.007 4.359 4.350 0.003 0.000 0.260 279 T C 1.943 176.694 174.700 0.086 0.000 1.039 279 T CA 0.974 63.116 62.100 0.070 0.000 1.141 279 T CB -0.369 68.546 68.868 0.078 0.000 0.869 279 T HN 0.728 nan 8.240 nan 0.000 0.437 280 K N 1.365 121.914 120.400 0.248 0.000 2.127 280 K HA -0.256 4.066 4.320 0.003 0.000 0.212 280 K C 2.326 179.040 176.600 0.190 0.000 1.050 280 K CA 1.636 58.148 56.287 0.375 0.000 0.929 280 K CB -0.390 32.289 32.500 0.300 0.000 0.715 280 K HN 0.294 nan 8.250 nan 0.000 0.457 281 A N 1.467 124.341 122.820 0.090 0.000 1.851 281 A HA -0.256 4.066 4.320 0.003 0.000 0.216 281 A C 2.118 179.517 177.584 -0.309 0.000 1.195 281 A CA 2.100 54.154 52.037 0.027 0.000 0.622 281 A CB -0.663 18.430 19.000 0.154 0.000 0.831 281 A HN 0.482 nan 8.150 nan 0.000 0.444 282 K N -0.440 119.615 120.400 -0.576 0.000 1.973 282 K HA -0.106 4.216 4.320 0.003 0.000 0.212 282 K C 1.906 178.241 176.600 -0.443 0.000 1.047 282 K CA 1.794 57.434 56.287 -1.078 0.000 0.937 282 K CB -0.507 31.656 32.500 -0.561 0.000 0.721 282 K HN 0.200 nan 8.250 nan 0.000 0.440 283 V N 2.398 122.169 119.914 -0.237 0.000 2.218 283 V HA -0.362 3.760 4.120 0.003 0.000 0.251 283 V C 2.477 178.602 176.094 0.052 0.000 1.057 283 V CA 2.312 64.523 62.300 -0.148 0.000 1.022 283 V CB -0.703 30.956 31.823 -0.272 0.000 0.645 283 V HN 0.450 nan 8.190 nan 0.000 0.451 284 L N -1.283 120.078 121.223 0.230 0.000 2.054 284 L HA -0.301 4.041 4.340 0.003 0.000 0.220 284 L C 2.394 179.394 176.870 0.217 0.000 1.081 284 L CA 2.511 57.526 54.840 0.291 0.000 0.780 284 L CB -0.483 41.676 42.059 0.167 0.000 0.893 284 L HN 0.463 nan 8.230 nan 0.000 0.438 285 F N 0.220 120.154 119.950 -0.027 0.000 2.075 285 F HA -0.240 4.290 4.527 0.004 0.000 0.297 285 F C 2.212 178.070 175.800 0.096 0.000 1.113 285 F CA 1.622 59.652 58.000 0.049 0.000 1.218 285 F CB -0.733 38.322 39.000 0.093 0.000 0.984 285 F HN -0.055 nan 8.300 nan 0.000 0.472 286 L N 0.146 121.309 121.223 -0.100 0.000 1.951 286 L HA -0.358 3.984 4.340 0.003 0.000 0.222 286 L C 2.671 179.525 176.870 -0.026 0.000 1.078 286 L CA 2.185 56.936 54.840 -0.148 0.000 0.778 286 L CB -1.339 40.673 42.059 -0.078 0.000 0.893 286 L HN 0.291 nan 8.230 nan 0.000 0.436 287 Q N -0.183 119.668 119.800 0.084 0.000 2.028 287 Q HA -0.361 3.981 4.340 0.003 0.000 0.213 287 Q C 2.269 178.416 176.000 0.244 0.000 1.017 287 Q CA 2.550 58.494 55.803 0.235 0.000 0.875 287 Q CB -0.346 28.529 28.738 0.229 0.000 0.962 287 Q HN 0.436 nan 8.270 nan 0.000 0.413 288 Q N -0.174 119.693 119.800 0.112 0.000 1.943 288 Q HA -0.256 4.086 4.340 0.003 0.000 0.213 288 Q C 2.291 178.373 176.000 0.137 0.000 1.017 288 Q CA 2.294 58.164 55.803 0.112 0.000 0.874 288 Q CB -0.654 28.196 28.738 0.187 0.000 0.960 288 Q HN 0.501 nan 8.270 nan 0.000 0.417 289 S N -0.136 115.542 115.700 -0.037 0.000 2.392 289 S HA -0.195 4.277 4.470 0.003 0.000 0.232 289 S C 1.974 176.732 174.600 0.262 0.000 1.041 289 S CA 1.517 59.705 58.200 -0.019 0.000 1.026 289 S CB -0.362 62.619 63.200 -0.364 0.000 0.845 289 S HN 0.382 nan 8.310 nan 0.000 0.465 290 I N -0.109 120.588 120.570 0.212 0.000 2.090 290 I HA -0.149 4.023 4.170 0.003 0.000 0.236 290 I C 1.979 178.178 176.117 0.136 0.000 1.064 290 I CA 1.495 62.820 61.300 0.042 0.000 1.324 290 I CB -0.610 37.291 38.000 -0.164 0.000 1.044 290 I HN 0.263 nan 8.210 nan 0.000 0.399 291 F N 0.982 120.920 119.950 -0.020 0.000 2.192 291 F HA -0.232 4.297 4.527 0.004 0.000 0.301 291 F C 2.655 178.474 175.800 0.031 0.000 1.079 291 F CA 1.432 59.421 58.000 -0.018 0.000 1.303 291 F CB -0.780 38.215 39.000 -0.009 0.000 1.024 291 F HN -0.030 nan 8.300 nan 0.000 0.494 292 R N -0.347 120.321 120.500 0.281 0.000 2.103 292 R HA -0.259 4.083 4.340 0.003 0.000 0.234 292 R C 2.310 178.710 176.300 0.167 0.000 1.132 292 R CA 2.186 58.405 56.100 0.198 0.000 0.925 292 R CB -0.979 29.441 30.300 0.199 0.000 0.842 292 R HN 0.225 nan 8.270 nan 0.000 0.430 293 F N 1.413 121.422 119.950 0.098 0.000 2.045 293 F HA -0.291 4.238 4.527 0.003 0.000 0.297 293 F C 1.966 177.734 175.800 -0.053 0.000 1.114 293 F CA 2.115 60.160 58.000 0.076 0.000 1.207 293 F CB -0.483 38.692 39.000 0.293 0.000 0.964 293 F HN 0.056 nan 8.300 nan 0.000 0.486 294 L N -0.859 120.327 121.223 -0.063 0.000 2.201 294 L HA -0.109 4.234 4.340 0.003 0.000 0.212 294 L C 0.299 176.884 176.870 -0.475 0.000 1.105 294 L CA 0.974 55.607 54.840 -0.346 0.000 0.775 294 L CB -1.043 40.880 42.059 -0.226 0.000 0.913 294 L HN 0.324 nan 8.230 nan 0.000 0.440 295 N N 0.271 118.844 118.700 -0.210 0.000 2.606 295 N HA -0.110 4.632 4.740 0.003 0.000 0.274 295 N C -1.197 174.298 175.510 -0.026 0.000 1.242 295 N CA 0.252 53.231 53.050 -0.119 0.000 0.648 295 N CB -0.700 37.670 38.487 -0.194 0.000 0.904 295 N HN 0.282 nan 8.380 nan 0.000 0.550 296 I N 1.893 122.517 120.570 0.090 0.000 2.534 296 I HA 0.446 4.619 4.170 0.003 0.000 0.288 296 I C -1.628 174.623 176.117 0.223 0.000 1.077 296 I CA -1.866 59.539 61.300 0.175 0.000 1.051 296 I CB 1.770 39.875 38.000 0.175 0.000 1.234 296 I HN 0.162 nan 8.210 nan 0.000 0.425 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.167 63.100 0.111 0.000 0.800 297 P CB 0.000 31.755 31.700 0.092 0.000 0.726