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 2ga9_1_A 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 D N 1.677 122.068 120.400 -0.015 0.000 3.888 2 D HA 0.333 4.925 4.640 -0.080 0.000 0.271 2 D C -1.201 175.085 176.300 -0.023 0.000 1.399 2 D CA 0.285 54.273 54.000 -0.020 0.000 0.775 2 D CB 0.557 41.345 40.800 -0.020 0.000 1.356 2 D HN 0.298 nan 8.370 nan 0.000 0.753 3 V N -2.139 117.762 119.914 -0.023 0.000 3.204 3 V HA 0.963 5.035 4.120 -0.080 0.000 0.316 3 V C -0.242 175.832 176.094 -0.035 0.000 1.160 3 V CA -0.668 61.616 62.300 -0.027 0.000 1.044 3 V CB 2.168 33.976 31.823 -0.024 0.000 1.136 3 V HN -0.046 nan 8.190 nan 0.000 0.455 4 V N 0.202 120.087 119.914 -0.047 0.000 3.264 4 V HA 0.787 4.860 4.120 -0.080 0.000 0.294 4 V C -0.941 175.103 176.094 -0.083 0.000 1.429 4 V CA 0.398 62.667 62.300 -0.053 0.000 1.053 4 V CB 2.543 34.337 31.823 -0.049 0.000 1.128 4 V HN 1.847 nan 8.190 nan 0.000 0.452 5 S N 4.323 119.977 115.700 -0.076 0.000 2.532 5 S HA 0.904 5.327 4.470 -0.080 0.000 0.299 5 S C -1.215 173.331 174.600 -0.091 0.000 1.105 5 S CA -0.683 57.457 58.200 -0.100 0.000 1.018 5 S CB 1.430 64.594 63.200 -0.059 0.000 1.021 5 S HN 0.818 nan 8.310 nan 0.000 0.483 6 L N 1.879 123.023 121.223 -0.132 0.000 2.393 6 L HA 0.522 4.814 4.340 -0.080 0.000 0.260 6 L C -0.147 176.741 176.870 0.031 0.000 1.002 6 L CA -0.996 53.810 54.840 -0.058 0.000 0.818 6 L CB 2.041 44.086 42.059 -0.024 0.000 1.369 6 L HN 0.537 nan 8.230 nan 0.000 0.412 7 D N 0.695 121.108 120.400 0.021 0.000 2.234 7 D HA -0.004 4.588 4.640 -0.080 0.000 0.205 7 D C -0.210 176.130 176.300 0.066 0.000 0.962 7 D CA 1.221 55.264 54.000 0.071 0.000 0.855 7 D CB 0.197 41.016 40.800 0.032 0.000 0.951 7 D HN 0.385 nan 8.370 nan 0.000 0.500 8 K N -1.395 118.914 120.400 -0.151 0.000 2.625 8 K HA 0.421 4.694 4.320 -0.080 0.000 0.284 8 K C -3.038 173.058 176.600 -0.841 0.000 0.984 8 K CA -1.537 54.275 56.287 -0.792 0.000 0.865 8 K CB 0.484 32.599 32.500 -0.642 0.000 1.468 8 K HN -0.286 nan 8.250 nan 0.000 0.407 9 P HA 0.342 nan 4.420 nan 0.000 0.278 9 P C -0.799 176.057 177.300 -0.740 0.000 1.266 9 P CA -0.509 62.044 63.100 -0.911 0.000 0.807 9 P CB 0.341 31.269 31.700 -1.287 0.000 1.094 10 F N 0.881 120.650 119.950 -0.301 0.000 2.462 10 F HA 0.119 4.597 4.527 -0.082 0.000 0.360 10 F C 1.968 177.532 175.800 -0.393 0.000 1.134 10 F CA 0.037 57.887 58.000 -0.250 0.000 1.148 10 F CB -0.039 38.878 39.000 -0.138 0.000 1.147 10 F HN 0.038 nan 8.300 nan 0.000 0.550 11 M N 2.396 121.875 119.600 -0.201 0.000 2.334 11 M HA 0.020 4.452 4.480 -0.080 0.000 0.266 11 M C -0.386 175.566 176.300 -0.580 0.000 1.082 11 M CA 1.036 56.093 55.300 -0.406 0.000 1.141 11 M CB -0.400 31.888 32.600 -0.521 0.000 1.380 11 M HN 0.342 nan 8.290 nan 0.000 0.440 12 Y N -2.087 118.319 120.300 0.176 0.000 2.512 12 Y HA 0.227 4.724 4.550 -0.088 0.000 0.348 12 Y C 0.775 176.804 175.900 0.215 0.000 0.990 12 Y CA -1.447 56.783 58.100 0.217 0.000 1.033 12 Y CB 0.633 39.213 38.460 0.201 0.000 1.259 12 Y HN -0.053 nan 8.280 nan 0.000 0.461 13 F N 1.584 121.712 119.950 0.296 0.000 2.115 13 F HA -0.261 4.217 4.527 -0.082 0.000 0.300 13 F C 2.200 178.083 175.800 0.139 0.000 1.092 13 F CA 2.417 60.538 58.000 0.202 0.000 1.245 13 F CB 0.108 39.270 39.000 0.270 0.000 0.995 13 F HN 0.755 nan 8.300 nan 0.000 0.481 14 E N 0.293 120.625 120.200 0.220 0.000 2.333 14 E HA -0.239 4.063 4.350 -0.080 0.000 0.198 14 E C 1.719 178.313 176.600 -0.010 0.000 1.007 14 E CA 1.486 57.931 56.400 0.076 0.000 0.845 14 E CB -0.250 29.552 29.700 0.170 0.000 0.766 14 E HN 0.685 nan 8.360 nan 0.000 0.507 15 E N 0.296 120.536 120.200 0.067 0.000 2.158 15 E HA 0.016 4.318 4.350 -0.080 0.000 0.191 15 E C 0.581 177.208 176.600 0.045 0.000 0.982 15 E CA 0.026 56.513 56.400 0.145 0.000 0.823 15 E CB 0.022 29.908 29.700 0.310 0.000 0.766 15 E HN 0.296 nan 8.360 nan 0.000 0.468 16 I N 3.725 124.121 120.570 -0.289 0.000 2.978 16 I HA -0.136 3.986 4.170 -0.080 0.000 0.293 16 I C 0.109 175.977 176.117 -0.416 0.000 1.218 16 I CA 0.251 61.140 61.300 -0.685 0.000 1.393 16 I CB 0.001 37.577 38.000 -0.706 0.000 1.394 16 I HN 0.121 nan 8.210 nan 0.000 0.541 17 D N 4.362 124.584 120.400 -0.297 0.000 2.491 17 D HA 0.144 4.737 4.640 -0.080 0.000 0.228 17 D C 0.072 176.192 176.300 -0.300 0.000 1.183 17 D CA -0.243 53.646 54.000 -0.186 0.000 0.827 17 D CB 0.113 40.902 40.800 -0.018 0.000 0.989 17 D HN 0.385 nan 8.370 nan 0.000 0.494 18 N N 0.211 118.604 118.700 -0.512 0.000 3.020 18 N HA 0.267 4.959 4.740 -0.080 0.000 0.248 18 N C -1.645 173.419 175.510 -0.743 0.000 1.480 18 N CA -0.432 52.157 53.050 -0.768 0.000 0.874 18 N CB 2.342 40.018 38.487 -1.351 0.000 1.433 18 N HN 0.277 nan 8.380 nan 0.000 0.530 19 E N 0.285 120.136 120.200 -0.582 0.000 2.430 19 E HA 0.619 4.922 4.350 -0.080 0.000 0.279 19 E C -1.508 175.078 176.600 -0.024 0.000 1.003 19 E CA -0.837 55.447 56.400 -0.193 0.000 0.801 19 E CB 2.384 32.030 29.700 -0.090 0.000 1.313 19 E HN 0.349 nan 8.360 nan 0.000 0.459 20 L N 0.923 122.256 121.223 0.183 0.000 2.472 20 L HA 0.373 4.665 4.340 -0.080 0.000 0.260 20 L C -1.459 175.582 176.870 0.285 0.000 0.963 20 L CA -1.024 53.975 54.840 0.265 0.000 0.829 20 L CB 2.308 44.611 42.059 0.406 0.000 1.348 20 L HN 0.675 nan 8.230 nan 0.000 0.408 21 D N 2.513 123.007 120.400 0.157 0.000 2.383 21 D HA 0.052 4.644 4.640 -0.080 0.000 0.252 21 D C -0.425 175.788 176.300 -0.146 0.000 1.166 21 D CA 0.283 54.311 54.000 0.045 0.000 0.879 21 D CB 0.880 41.681 40.800 0.002 0.000 1.164 21 D HN 0.262 nan 8.370 nan 0.000 0.462 22 Y N 1.933 121.994 120.300 -0.398 0.000 2.652 22 Y HA -0.077 4.426 4.550 -0.079 0.000 0.344 22 Y C 0.295 175.721 175.900 -0.789 0.000 1.254 22 Y CA 0.672 58.191 58.100 -0.968 0.000 1.480 22 Y CB 0.586 38.749 38.460 -0.495 0.000 1.345 22 Y HN 0.298 nan 8.280 nan 0.000 0.617 23 E N 6.813 125.967 120.200 -1.744 0.000 2.316 23 E HA 0.175 4.478 4.350 -0.080 0.000 0.254 23 E C -2.222 173.778 176.600 -1.001 0.000 0.902 23 E CA -1.874 53.969 56.400 -0.928 0.000 0.801 23 E CB 1.684 31.059 29.700 -0.542 0.000 1.270 23 E HN 0.498 nan 8.360 nan 0.000 0.414 24 P HA -0.256 nan 4.420 nan 0.000 0.219 24 P C 0.437 177.590 177.300 -0.244 0.000 1.149 24 P CA 1.387 64.369 63.100 -0.195 0.000 0.835 24 P CB 0.278 31.940 31.700 -0.063 0.000 0.778 25 E N -0.680 119.349 120.200 -0.285 0.000 2.347 25 E HA -0.054 4.248 4.350 -0.080 0.000 0.196 25 E C 1.162 177.607 176.600 -0.259 0.000 1.008 25 E CA 0.399 56.673 56.400 -0.209 0.000 0.852 25 E CB -0.578 29.026 29.700 -0.161 0.000 0.783 25 E HN 0.385 nan 8.360 nan 0.000 0.505 34 L N 5.143 126.389 121.223 0.038 0.000 2.439 34 L HA 0.260 4.552 4.340 -0.080 0.000 0.269 34 L C -2.065 174.737 176.870 -0.113 0.000 1.179 34 L CA -1.663 53.164 54.840 -0.022 0.000 0.828 34 L CB 0.612 42.643 42.059 -0.048 0.000 1.106 34 L HN 0.196 nan 8.230 nan 0.000 0.467 35 P HA 0.052 nan 4.420 nan 0.000 0.276 35 P C -1.061 176.029 177.300 -0.350 0.000 1.235 35 P CA -0.050 62.818 63.100 -0.388 0.000 0.772 35 P CB 0.499 31.929 31.700 -0.449 0.000 0.871 36 Y N -0.259 119.978 120.300 -0.106 0.000 3.929 36 Y HA -0.229 4.273 4.550 -0.080 0.000 0.225 36 Y C 1.807 177.610 175.900 -0.161 0.000 1.200 36 Y CA 0.948 58.975 58.100 -0.121 0.000 1.791 36 Y CB -3.102 35.272 38.460 -0.143 0.000 1.561 36 Y HN 0.445 nan 8.280 nan 0.000 0.657 37 Q N 0.450 120.218 119.800 -0.053 0.000 2.291 37 Q HA -0.067 4.225 4.340 -0.080 0.000 0.205 37 Q C 2.315 178.291 176.000 -0.039 0.000 0.970 37 Q CA 1.403 57.154 55.803 -0.087 0.000 0.876 37 Q CB -0.267 28.457 28.738 -0.024 0.000 0.935 37 Q HN 0.712 nan 8.270 nan 0.000 0.455 38 G N 0.117 108.913 108.800 -0.005 0.000 2.421 38 G HA2 -0.225 3.687 3.960 -0.080 0.000 0.217 38 G HA3 -0.225 3.687 3.960 -0.080 0.000 0.217 38 G C 1.157 176.028 174.900 -0.048 0.000 1.143 38 G CA 0.372 45.471 45.100 -0.002 0.000 0.784 38 G HN 0.377 nan 8.290 nan 0.000 0.541 39 Q N -0.633 119.141 119.800 -0.043 0.000 2.172 39 Q HA 0.057 4.349 4.340 -0.080 0.000 0.200 39 Q C 2.405 178.313 176.000 -0.153 0.000 0.964 39 Q CA 0.655 56.400 55.803 -0.096 0.000 0.855 39 Q CB -0.167 28.569 28.738 -0.003 0.000 0.918 39 Q HN 0.420 nan 8.270 nan 0.000 0.444 40 L N 1.478 122.607 121.223 -0.157 0.000 2.093 40 L HA -0.147 4.145 4.340 -0.080 0.000 0.208 40 L C 2.239 179.033 176.870 -0.127 0.000 1.085 40 L CA 1.787 56.494 54.840 -0.222 0.000 0.755 40 L CB -0.362 41.430 42.059 -0.444 0.000 0.904 40 L HN 0.011 nan 8.230 nan 0.000 0.435 41 K N -0.540 119.821 120.400 -0.066 0.000 2.026 41 K HA -0.176 4.097 4.320 -0.080 0.000 0.208 41 K C 2.071 178.655 176.600 -0.026 0.000 1.048 41 K CA 1.960 58.252 56.287 0.007 0.000 0.929 41 K CB -0.237 32.283 32.500 0.035 0.000 0.713 41 K HN 0.414 nan 8.250 nan 0.000 0.439 42 L N 0.982 122.135 121.223 -0.117 0.000 2.056 42 L HA -0.178 4.115 4.340 -0.080 0.000 0.207 42 L C 2.532 179.365 176.870 -0.062 0.000 1.078 42 L CA 0.310 55.062 54.840 -0.147 0.000 0.749 42 L CB -0.573 41.225 42.059 -0.435 0.000 0.901 42 L HN 0.268 nan 8.230 nan 0.000 0.433 43 L N 0.326 121.475 121.223 -0.123 0.000 1.989 43 L HA -0.226 4.066 4.340 -0.080 0.000 0.211 43 L C 2.318 179.255 176.870 0.113 0.000 1.071 43 L CA 1.892 56.796 54.840 0.106 0.000 0.749 43 L CB -0.861 41.203 42.059 0.009 0.000 0.890 43 L HN 0.133 nan 8.230 nan 0.000 0.431 44 L N -0.486 120.762 121.223 0.042 0.000 1.994 44 L HA -0.133 4.159 4.340 -0.080 0.000 0.208 44 L C 2.587 179.543 176.870 0.143 0.000 1.071 44 L CA 1.428 56.304 54.840 0.060 0.000 0.745 44 L CB -1.468 40.598 42.059 0.011 0.000 0.892 44 L HN 0.470 nan 8.230 nan 0.000 0.431 45 G N -0.496 108.382 108.800 0.130 0.000 2.440 45 G HA2 -0.248 3.664 3.960 -0.080 0.000 0.218 45 G HA3 -0.248 3.664 3.960 -0.080 0.000 0.218 45 G C 1.450 176.563 174.900 0.355 0.000 1.154 45 G CA 0.716 45.940 45.100 0.207 0.000 0.767 45 G HN 0.412 nan 8.290 nan 0.000 0.552 46 E N -0.349 120.061 120.200 0.349 0.000 2.107 46 E HA 0.107 4.409 4.350 -0.080 0.000 0.191 46 E C 2.439 179.344 176.600 0.509 0.000 0.982 46 E CA 0.031 56.707 56.400 0.461 0.000 0.809 46 E CB -0.154 29.848 29.700 0.504 0.000 0.756 46 E HN 0.310 nan 8.360 nan 0.000 0.459 47 L N 0.341 121.820 121.223 0.427 0.000 2.042 47 L HA -0.190 4.102 4.340 -0.080 0.000 0.210 47 L C 2.300 179.414 176.870 0.407 0.000 1.076 47 L CA 1.146 56.220 54.840 0.390 0.000 0.749 47 L CB -0.174 42.003 42.059 0.198 0.000 0.893 47 L HN 0.184 nan 8.230 nan 0.000 0.432 48 F N -0.085 120.005 119.950 0.234 0.000 2.102 48 F HA -0.309 4.186 4.527 -0.053 0.000 0.298 48 F C 2.244 178.216 175.800 0.286 0.000 1.105 48 F CA 1.687 59.813 58.000 0.210 0.000 1.239 48 F CB -0.615 38.479 39.000 0.156 0.000 0.991 48 F HN 0.083 nan 8.300 nan 0.000 0.474 49 F N 0.526 120.591 119.950 0.191 0.000 2.069 49 F HA -0.197 4.318 4.527 -0.020 0.000 0.298 49 F C 1.877 177.707 175.800 0.051 0.000 1.113 49 F CA 1.512 59.557 58.000 0.075 0.000 1.214 49 F CB -0.781 38.316 39.000 0.161 0.000 0.978 49 F HN -0.069 nan 8.300 nan 0.000 0.474 50 L N -0.108 121.132 121.223 0.029 0.000 2.093 50 L HA -0.143 4.149 4.340 -0.080 0.000 0.208 50 L C 2.581 179.442 176.870 -0.014 0.000 1.085 50 L CA 1.592 56.346 54.840 -0.143 0.000 0.755 50 L CB -1.882 40.212 42.059 0.059 0.000 0.904 50 L HN 0.162 nan 8.230 nan 0.000 0.435 51 S N -0.610 115.239 115.700 0.248 0.000 2.383 51 S HA -0.202 4.220 4.470 -0.080 0.000 0.227 51 S C 1.967 176.628 174.600 0.101 0.000 1.026 51 S CA 1.174 59.558 58.200 0.307 0.000 0.981 51 S CB -0.049 63.300 63.200 0.248 0.000 0.818 51 S HN 0.399 nan 8.310 nan 0.000 0.472 52 K N 1.194 121.534 120.400 -0.100 0.000 2.057 52 K HA -0.017 4.256 4.320 -0.080 0.000 0.207 52 K C 1.877 178.478 176.600 0.002 0.000 1.049 52 K CA 1.025 57.265 56.287 -0.077 0.000 0.931 52 K CB -0.207 32.160 32.500 -0.222 0.000 0.714 52 K HN 0.306 nan 8.250 nan 0.000 0.440 53 L N 0.697 121.804 121.223 -0.194 0.000 2.156 53 L HA -0.139 4.153 4.340 -0.080 0.000 0.208 53 L C 2.845 179.653 176.870 -0.103 0.000 1.095 53 L CA 1.135 55.852 54.840 -0.205 0.000 0.770 53 L CB -0.533 41.268 42.059 -0.430 0.000 0.914 53 L HN 0.423 nan 8.230 nan 0.000 0.439 54 Q N 0.903 120.665 119.800 -0.064 0.000 2.046 54 Q HA -0.247 4.045 4.340 -0.080 0.000 0.200 54 Q C 2.385 178.383 176.000 -0.003 0.000 0.975 54 Q CA 1.500 57.290 55.803 -0.022 0.000 0.836 54 Q CB 0.009 28.826 28.738 0.131 0.000 0.896 54 Q HN 0.350 nan 8.270 nan 0.000 0.428 55 R N -0.592 119.969 120.500 0.102 0.000 2.083 55 R HA -0.167 4.125 4.340 -0.080 0.000 0.237 55 R C 1.376 177.566 176.300 -0.183 0.000 1.137 55 R CA 1.750 57.873 56.100 0.039 0.000 0.951 55 R CB -0.210 30.121 30.300 0.051 0.000 0.851 55 R HN 0.460 nan 8.270 nan 0.000 0.434 56 H N -1.220 117.846 119.070 -0.005 0.000 2.524 56 H HA 0.139 4.646 4.556 -0.082 0.000 0.280 56 H C 0.817 176.117 175.328 -0.048 0.000 1.018 56 H CA 0.712 56.745 56.048 -0.025 0.000 1.165 56 H CB 0.739 30.480 29.762 -0.035 0.000 1.411 56 H HN 0.640 nan 8.280 nan 0.000 0.569 57 G N 2.079 110.877 108.800 -0.003 0.000 2.153 57 G HA2 -0.315 3.598 3.960 -0.080 0.000 0.252 57 G HA3 -0.315 3.598 3.960 -0.080 0.000 0.252 57 G C 1.165 176.035 174.900 -0.049 0.000 0.994 57 G CA 0.702 45.779 45.100 -0.039 0.000 0.698 57 G HN 0.624 nan 8.290 nan 0.000 0.521 58 I N -2.430 118.106 120.570 -0.056 0.000 3.645 58 I HA 0.409 4.532 4.170 -0.080 0.000 0.300 58 I C 2.066 178.103 176.117 -0.133 0.000 1.260 58 I CA 0.475 61.727 61.300 -0.080 0.000 1.365 58 I CB -0.063 37.895 38.000 -0.070 0.000 1.077 58 I HN 0.115 nan 8.210 nan 0.000 0.439 59 L N 1.901 123.019 121.223 -0.174 0.000 2.156 59 L HA 0.048 4.340 4.340 -0.080 0.000 0.208 59 L C 0.706 177.445 176.870 -0.218 0.000 1.095 59 L CA 1.298 55.988 54.840 -0.250 0.000 0.770 59 L CB -0.872 40.987 42.059 -0.333 0.000 0.914 59 L HN 0.361 nan 8.230 nan 0.000 0.439 60 D N 0.357 120.661 120.400 -0.161 0.000 2.479 60 D HA 0.260 4.852 4.640 -0.080 0.000 0.257 60 D C 1.309 177.533 176.300 -0.127 0.000 1.230 60 D CA 1.157 55.077 54.000 -0.134 0.000 0.912 60 D CB -0.279 40.458 40.800 -0.106 0.000 1.130 60 D HN 0.509 nan 8.370 nan 0.000 0.515 61 G N 2.479 111.199 108.800 -0.133 0.000 2.148 61 G HA2 -0.130 3.782 3.960 -0.080 0.000 0.254 61 G HA3 -0.130 3.782 3.960 -0.080 0.000 0.254 61 G C 0.467 175.287 174.900 -0.132 0.000 0.981 61 G CA 0.340 45.369 45.100 -0.118 0.000 0.670 61 G HN 0.930 nan 8.290 nan 0.000 0.528 62 A N -0.687 122.030 122.820 -0.173 0.000 2.271 62 A HA 0.816 5.088 4.320 -0.080 0.000 0.288 62 A C 0.506 177.968 177.584 -0.205 0.000 1.094 62 A CA 0.638 52.570 52.037 -0.176 0.000 0.828 62 A CB 0.834 19.717 19.000 -0.195 0.000 1.091 62 A HN 0.689 nan 8.150 nan 0.000 0.493 63 T N 1.238 115.696 114.554 -0.159 0.000 2.756 63 T HA 0.436 4.738 4.350 -0.080 0.000 0.290 63 T C -0.525 174.086 174.700 -0.150 0.000 0.985 63 T CA -0.173 61.839 62.100 -0.147 0.000 0.955 63 T CB 0.730 69.555 68.868 -0.072 0.000 0.930 63 T HN 0.379 nan 8.240 nan 0.000 0.451 64 V N 5.249 125.021 119.914 -0.237 0.000 2.368 64 V HA 0.227 4.299 4.120 -0.080 0.000 0.266 64 V C 0.220 176.341 176.094 0.045 0.000 1.045 64 V CA -0.558 61.644 62.300 -0.164 0.000 0.899 64 V CB 0.949 32.508 31.823 -0.441 0.000 1.006 64 V HN 0.653 nan 8.190 nan 0.000 0.470 65 V N 6.455 126.419 119.914 0.083 0.000 2.348 65 V HA 0.280 4.353 4.120 -0.080 0.000 0.270 65 V C -0.571 175.657 176.094 0.224 0.000 1.037 65 V CA -0.607 61.782 62.300 0.148 0.000 0.872 65 V CB 0.840 32.720 31.823 0.094 0.000 1.002 65 V HN 0.708 nan 8.190 nan 0.000 0.464 66 Y N 6.114 126.518 120.300 0.174 0.000 2.369 66 Y HA 0.548 5.064 4.550 -0.056 0.000 0.337 66 Y C -0.103 175.909 175.900 0.186 0.000 0.961 66 Y CA -1.545 56.675 58.100 0.200 0.000 1.186 66 Y CB 0.959 39.570 38.460 0.251 0.000 1.139 66 Y HN 0.422 nan 8.280 nan 0.000 0.494 67 I N 4.807 125.656 120.570 0.466 0.000 2.336 67 I HA 0.336 4.458 4.170 -0.080 0.000 0.292 67 I C 0.989 177.328 176.117 0.370 0.000 0.991 67 I CA -0.292 61.213 61.300 0.343 0.000 1.227 67 I CB 0.883 39.019 38.000 0.227 0.000 1.366 67 I HN 0.881 nan 8.210 nan 0.000 0.466 68 G N 4.503 113.462 108.800 0.264 0.000 2.212 68 G HA2 -0.250 3.662 3.960 -0.080 0.000 0.255 68 G HA3 -0.250 3.662 3.960 -0.080 0.000 0.255 68 G C 0.673 175.697 174.900 0.206 0.000 1.062 68 G CA 0.449 45.666 45.100 0.195 0.000 0.815 68 G HN 0.749 nan 8.290 nan 0.000 0.497 69 S N -1.609 114.171 115.700 0.135 0.000 2.558 69 S HA 0.618 5.040 4.470 -0.080 0.000 0.217 69 S C 1.428 175.953 174.600 -0.124 0.000 0.975 69 S CA 1.075 59.176 58.200 -0.165 0.000 0.912 69 S CB 0.574 63.495 63.200 -0.464 0.000 0.776 69 S HN 1.898 nan 8.310 nan 0.000 0.526 70 A N 3.301 125.910 122.820 -0.351 0.000 2.371 70 A HA 0.537 4.809 4.320 -0.080 0.000 0.257 70 A C -0.463 177.023 177.584 -0.162 0.000 1.089 70 A CA -1.394 50.331 52.037 -0.521 0.000 0.794 70 A CB 0.186 18.742 19.000 -0.739 0.000 1.029 70 A HN 0.316 nan 8.150 nan 0.000 0.488 71 P HA 0.015 nan 4.420 nan 0.000 0.225 71 P C 0.961 178.272 177.300 0.018 0.000 1.156 71 P CA 1.175 64.230 63.100 -0.075 0.000 0.787 71 P CB 0.026 31.718 31.700 -0.014 0.000 0.802 72 G N 0.056 108.885 108.800 0.049 0.000 2.198 72 G HA2 -0.296 3.616 3.960 -0.080 0.000 0.260 72 G HA3 -0.296 3.616 3.960 -0.080 0.000 0.260 72 G C 0.908 175.772 174.900 -0.060 0.000 1.025 72 G CA 0.761 45.855 45.100 -0.010 0.000 0.769 72 G HN 0.290 nan 8.290 nan 0.000 0.507 73 T N 0.698 115.290 114.554 0.064 0.000 2.665 73 T HA -0.218 4.085 4.350 -0.080 0.000 0.268 73 T C 2.191 177.001 174.700 0.184 0.000 1.035 73 T CA 1.997 64.150 62.100 0.088 0.000 1.151 73 T CB -0.425 68.470 68.868 0.045 0.000 0.862 73 T HN 0.903 nan 8.240 nan 0.000 0.438 74 H N 1.332 120.503 119.070 0.168 0.000 2.457 74 H HA -0.003 4.502 4.556 -0.085 0.000 0.297 74 H C 2.104 177.484 175.328 0.087 0.000 1.092 74 H CA 1.182 57.346 56.048 0.193 0.000 1.309 74 H CB -0.966 28.865 29.762 0.115 0.000 1.382 74 H HN 0.395 nan 8.280 nan 0.000 0.535 75 I N 0.902 121.073 120.570 -0.664 0.000 2.454 75 I HA -0.213 3.909 4.170 -0.080 0.000 0.254 75 I C 2.799 178.680 176.117 -0.394 0.000 1.156 75 I CA 1.211 62.203 61.300 -0.512 0.000 1.433 75 I CB -0.287 37.393 38.000 -0.533 0.000 1.082 75 I HN 0.136 nan 8.210 nan 0.000 0.432 76 R N 0.644 121.000 120.500 -0.240 0.000 2.148 76 R HA -0.217 4.076 4.340 -0.080 0.000 0.227 76 R C 2.149 178.252 176.300 -0.327 0.000 1.103 76 R CA 1.499 57.469 56.100 -0.217 0.000 0.983 76 R CB -0.872 29.436 30.300 0.013 0.000 0.874 76 R HN 0.421 nan 8.270 nan 0.000 0.451 77 Y N 0.156 120.083 120.300 -0.622 0.000 2.184 77 Y HA -0.015 4.485 4.550 -0.084 0.000 0.290 77 Y C 1.638 177.336 175.900 -0.336 0.000 1.129 77 Y CA 1.684 59.311 58.100 -0.788 0.000 1.144 77 Y CB -0.098 37.693 38.460 -1.115 0.000 0.995 77 Y HN 0.009 nan 8.280 nan 0.000 0.513 78 L N 0.115 121.335 121.223 -0.005 0.000 2.012 78 L HA -0.247 4.045 4.340 -0.080 0.000 0.210 78 L C 2.759 179.736 176.870 0.178 0.000 1.073 78 L CA 1.632 56.577 54.840 0.174 0.000 0.748 78 L CB -0.737 41.523 42.059 0.335 0.000 0.891 78 L HN 0.151 nan 8.230 nan 0.000 0.431 79 R N 0.686 121.058 120.500 -0.214 0.000 2.091 79 R HA -0.190 4.102 4.340 -0.080 0.000 0.238 79 R C 1.618 177.955 176.300 0.062 0.000 1.136 79 R CA 2.127 58.103 56.100 -0.207 0.000 0.959 79 R CB -0.476 29.400 30.300 -0.706 0.000 0.856 79 R HN 0.377 nan 8.270 nan 0.000 0.437 80 D N -1.006 119.322 120.400 -0.121 0.000 2.149 80 D HA -0.115 4.477 4.640 -0.080 0.000 0.201 80 D C 1.783 178.051 176.300 -0.053 0.000 0.972 80 D CA 1.133 55.070 54.000 -0.105 0.000 0.835 80 D CB -0.483 40.172 40.800 -0.242 0.000 0.966 80 D HN 0.442 nan 8.370 nan 0.000 0.476 81 H N 0.050 118.943 119.070 -0.294 0.000 2.267 81 H HA -0.150 4.355 4.556 -0.085 0.000 0.297 81 H C 1.724 176.937 175.328 -0.192 0.000 1.080 81 H CA 1.770 57.607 56.048 -0.353 0.000 1.278 81 H CB -0.483 28.945 29.762 -0.557 0.000 1.365 81 H HN 0.024 nan 8.280 nan 0.000 0.489 82 F N -1.019 118.990 119.950 0.099 0.000 2.234 82 F HA -0.084 4.413 4.527 -0.050 0.000 0.299 82 F C 2.332 178.175 175.800 0.072 0.000 1.087 82 F CA 1.083 59.123 58.000 0.066 0.000 1.340 82 F CB -1.035 38.122 39.000 0.262 0.000 1.031 82 F HN 0.220 nan 8.300 nan 0.000 0.500 83 Y N 1.253 121.672 120.300 0.198 0.000 2.165 83 Y HA -0.257 4.243 4.550 -0.082 0.000 0.286 83 Y C 1.978 177.896 175.900 0.029 0.000 1.155 83 Y CA 2.010 60.181 58.100 0.119 0.000 1.164 83 Y CB -0.879 37.638 38.460 0.094 0.000 0.978 83 Y HN 0.082 nan 8.280 nan 0.000 0.513 84 N N -0.403 118.395 118.700 0.165 0.000 2.459 84 N HA -0.079 4.613 4.740 -0.080 0.000 0.181 84 N C 1.240 176.728 175.510 -0.037 0.000 1.046 84 N CA 0.585 53.671 53.050 0.060 0.000 0.904 84 N CB -0.096 38.408 38.487 0.028 0.000 0.964 84 N HN 0.336 nan 8.380 nan 0.000 0.444 85 L N -0.300 120.875 121.223 -0.081 0.000 2.591 85 L HA 0.169 4.461 4.340 -0.080 0.000 0.228 85 L C 1.073 177.902 176.870 -0.068 0.000 1.133 85 L CA -0.075 54.713 54.840 -0.087 0.000 0.880 85 L CB -0.060 41.931 42.059 -0.113 0.000 1.033 85 L HN 0.214 nan 8.230 nan 0.000 0.450 86 G N 0.520 109.266 108.800 -0.090 0.000 2.160 86 G HA2 -0.244 3.668 3.960 -0.080 0.000 0.251 86 G HA3 -0.244 3.668 3.960 -0.080 0.000 0.251 86 G C 0.136 174.969 174.900 -0.111 0.000 1.008 86 G CA 0.125 45.145 45.100 -0.134 0.000 0.724 86 G HN 0.126 nan 8.290 nan 0.000 0.514 87 V N 1.432 121.316 119.914 -0.050 0.000 2.461 87 V HA 0.429 4.501 4.120 -0.080 0.000 0.275 87 V C 1.137 177.194 176.094 -0.063 0.000 1.047 87 V CA -0.523 61.756 62.300 -0.035 0.000 0.955 87 V CB 1.420 33.270 31.823 0.046 0.000 0.988 87 V HN 0.316 nan 8.190 nan 0.000 0.471 88 I N 6.549 127.062 120.570 -0.095 0.000 2.396 88 I HA 0.390 4.512 4.170 -0.080 0.000 0.289 88 I C -0.182 175.871 176.117 -0.106 0.000 1.056 88 I CA 0.441 61.686 61.300 -0.092 0.000 1.365 88 I CB 0.358 38.304 38.000 -0.090 0.000 1.407 88 I HN 0.471 nan 8.210 nan 0.000 0.509 89 I N 5.849 126.372 120.570 -0.079 0.000 2.802 89 I HA 0.346 4.468 4.170 -0.080 0.000 0.298 89 I C -0.695 175.337 176.117 -0.142 0.000 1.176 89 I CA -1.041 60.131 61.300 -0.213 0.000 1.025 89 I CB 2.428 40.179 38.000 -0.415 0.000 1.243 89 I HN 0.320 nan 8.210 nan 0.000 0.424 90 K N 4.207 124.475 120.400 -0.219 0.000 2.358 90 K HA 0.430 4.702 4.320 -0.080 0.000 0.260 90 K C -2.114 174.409 176.600 -0.129 0.000 0.956 90 K CA -0.337 55.912 56.287 -0.063 0.000 0.834 90 K CB 0.712 33.193 32.500 -0.031 0.000 1.102 90 K HN 0.382 nan 8.250 nan 0.000 0.431 91 W N 5.303 126.634 121.300 0.052 0.000 2.433 91 W HA 0.480 5.107 4.660 -0.055 0.000 0.315 91 W C -0.118 176.428 176.519 0.045 0.000 1.087 91 W CA -0.705 56.676 57.345 0.061 0.000 1.205 91 W CB 1.182 30.679 29.460 0.063 0.000 1.288 91 W HN 0.336 nan 8.180 nan 0.000 0.504 92 M N 5.284 125.043 119.600 0.265 0.000 2.022 92 M HA 0.422 4.855 4.480 -0.080 0.000 0.298 92 M C -1.696 174.721 176.300 0.196 0.000 0.909 92 M CA -0.384 55.024 55.300 0.180 0.000 0.914 92 M CB 0.473 33.152 32.600 0.131 0.000 1.486 92 M HN 0.317 nan 8.290 nan 0.000 0.415 93 L N 6.650 127.929 121.223 0.093 0.000 2.257 93 L HA 0.557 4.849 4.340 -0.080 0.000 0.290 93 L C -0.823 176.075 176.870 0.047 0.000 1.044 93 L CA -0.469 54.368 54.840 -0.006 0.000 0.810 93 L CB 0.759 42.571 42.059 -0.411 0.000 1.193 93 L HN 0.685 nan 8.230 nan 0.000 0.425 94 I N 3.141 123.833 120.570 0.204 0.000 2.465 94 I HA 0.501 4.623 4.170 -0.080 0.000 0.291 94 I C -0.693 175.534 176.117 0.184 0.000 1.014 94 I CA -0.284 61.140 61.300 0.207 0.000 1.093 94 I CB 2.155 40.294 38.000 0.232 0.000 1.267 94 I HN 0.580 nan 8.210 nan 0.000 0.431 95 D N 3.101 123.533 120.400 0.054 0.000 2.663 95 D HA 0.191 4.783 4.640 -0.080 0.000 0.233 95 D C 0.626 176.659 176.300 -0.444 0.000 1.240 95 D CA -0.426 53.487 54.000 -0.146 0.000 0.774 95 D CB 2.546 43.215 40.800 -0.219 0.000 1.443 95 D HN 0.626 nan 8.370 nan 0.000 0.441 96 G N 1.498 109.825 108.800 -0.788 0.000 2.470 96 G HA2 -0.084 3.829 3.960 -0.080 0.000 0.220 96 G HA3 -0.084 3.829 3.960 -0.080 0.000 0.220 96 G C 0.721 175.058 174.900 -0.938 0.000 1.121 96 G CA 0.628 44.674 45.100 -1.757 0.000 0.766 96 G HN 0.322 nan 8.290 nan 0.000 0.553 97 R N -0.985 119.179 120.500 -0.560 0.000 2.902 97 R HA 0.414 4.706 4.340 -0.080 0.000 0.258 97 R C -0.605 175.435 176.300 -0.433 0.000 1.071 97 R CA -0.975 54.875 56.100 -0.417 0.000 1.024 97 R CB 0.887 31.055 30.300 -0.220 0.000 1.184 97 R HN 0.174 nan 8.270 nan 0.000 0.492 98 H N 0.953 119.922 119.070 -0.167 0.000 2.690 98 H HA 0.097 4.605 4.556 -0.080 0.000 0.365 98 H C -0.133 175.086 175.328 -0.182 0.000 1.142 98 H CA 0.428 56.410 56.048 -0.111 0.000 1.417 98 H CB 0.714 30.447 29.762 -0.047 0.000 1.446 98 H HN 0.418 nan 8.280 nan 0.000 0.599 99 H N -0.266 118.851 119.070 0.078 0.000 2.508 99 H HA 0.038 4.545 4.556 -0.081 0.000 0.344 99 H C 0.297 175.626 175.328 0.001 0.000 1.192 99 H CA -0.530 55.521 56.048 0.005 0.000 1.290 99 H CB 0.691 30.433 29.762 -0.034 0.000 1.571 99 H HN 0.540 nan 8.280 nan 0.000 0.555 100 D N 1.507 121.969 120.400 0.104 0.000 2.488 100 D HA -0.050 4.542 4.640 -0.080 0.000 0.238 100 D C -1.586 174.730 176.300 0.027 0.000 1.138 100 D CA -1.243 52.780 54.000 0.037 0.000 0.873 100 D CB 0.956 41.765 40.800 0.015 0.000 1.183 100 D HN 0.309 nan 8.370 nan 0.000 0.458 101 P HA -0.131 nan 4.420 nan 0.000 0.218 101 P C 1.386 178.673 177.300 -0.021 0.000 1.146 101 P CA 1.063 64.154 63.100 -0.015 0.000 0.813 101 P CB -0.196 31.488 31.700 -0.028 0.000 0.778 102 I N -4.711 115.847 120.570 -0.020 0.000 2.850 102 I HA -0.123 4.000 4.170 -0.080 0.000 0.266 102 I C 1.426 177.521 176.117 -0.036 0.000 1.257 102 I CA 1.334 62.622 61.300 -0.020 0.000 1.465 102 I CB -0.853 37.149 38.000 0.005 0.000 1.091 102 I HN -0.090 nan 8.210 nan 0.000 0.467 103 L N 0.568 121.764 121.223 -0.045 0.000 2.567 103 L HA 0.202 4.495 4.340 -0.080 0.000 0.225 103 L C 0.399 177.227 176.870 -0.071 0.000 1.119 103 L CA 0.003 54.792 54.840 -0.085 0.000 0.871 103 L CB -0.566 41.426 42.059 -0.112 0.000 1.036 103 L HN 0.267 nan 8.230 nan 0.000 0.459 104 N N -0.279 118.394 118.700 -0.044 0.000 2.445 104 N HA 0.370 5.062 4.740 -0.080 0.000 0.264 104 N C 1.008 176.496 175.510 -0.037 0.000 1.227 104 N CA 0.857 53.887 53.050 -0.034 0.000 0.963 104 N CB 0.694 39.166 38.487 -0.025 0.000 1.188 104 N HN 0.107 nan 8.380 nan 0.000 0.491 105 G N -0.227 108.557 108.800 -0.026 0.000 2.198 105 G HA2 -0.253 3.660 3.960 -0.080 0.000 0.260 105 G HA3 -0.253 3.660 3.960 -0.080 0.000 0.260 105 G C -0.588 174.294 174.900 -0.031 0.000 1.025 105 G CA 0.104 45.189 45.100 -0.025 0.000 0.769 105 G HN 0.346 nan 8.290 nan 0.000 0.507 106 L N -0.652 120.552 121.223 -0.032 0.000 2.319 106 L HA 0.470 4.762 4.340 -0.080 0.000 0.281 106 L C 1.663 178.539 176.870 0.009 0.000 1.005 106 L CA -1.025 53.794 54.840 -0.035 0.000 0.828 106 L CB 1.493 43.511 42.059 -0.067 0.000 1.227 106 L HN 0.137 nan 8.230 nan 0.000 0.415 107 R N 1.893 122.409 120.500 0.027 0.000 2.159 107 R HA -0.146 4.147 4.340 -0.080 0.000 0.237 107 R C 0.998 177.353 176.300 0.091 0.000 1.131 107 R CA 1.827 57.960 56.100 0.055 0.000 0.982 107 R CB 0.186 30.523 30.300 0.061 0.000 0.868 107 R HN 0.837 nan 8.270 nan 0.000 0.453 108 D N 0.095 120.573 120.400 0.131 0.000 2.328 108 D HA -0.038 4.554 4.640 -0.080 0.000 0.221 108 D C 0.365 176.813 176.300 0.248 0.000 1.072 108 D CA 0.010 54.133 54.000 0.206 0.000 0.850 108 D CB 0.291 41.281 40.800 0.316 0.000 0.922 108 D HN 0.112 nan 8.370 nan 0.000 0.516 109 V N -1.743 118.261 119.914 0.150 0.000 2.525 109 V HA 0.569 4.641 4.120 -0.080 0.000 0.299 109 V C -0.748 175.389 176.094 0.070 0.000 1.034 109 V CA -0.491 61.893 62.300 0.140 0.000 0.863 109 V CB 1.725 33.563 31.823 0.025 0.000 0.999 109 V HN -0.100 nan 8.190 nan 0.000 0.423 110 T N 7.713 122.317 114.554 0.084 0.000 2.767 110 T HA 0.621 4.923 4.350 -0.080 0.000 0.284 110 T C -0.201 174.505 174.700 0.010 0.000 0.973 110 T CA -0.216 61.915 62.100 0.051 0.000 0.996 110 T CB 0.924 69.835 68.868 0.073 0.000 0.927 110 T HN 0.687 nan 8.240 nan 0.000 0.456 111 L N 3.867 125.083 121.223 -0.011 0.000 2.272 111 L HA 0.615 4.907 4.340 -0.080 0.000 0.289 111 L C -0.535 176.351 176.870 0.026 0.000 1.032 111 L CA -0.968 53.842 54.840 -0.049 0.000 0.810 111 L CB 1.213 43.248 42.059 -0.042 0.000 1.205 111 L HN 0.309 nan 8.230 nan 0.000 0.422 112 V N 2.056 121.996 119.914 0.044 0.000 2.487 112 V HA 0.359 4.431 4.120 -0.080 0.000 0.298 112 V C 0.064 176.167 176.094 0.013 0.000 1.028 112 V CA -0.425 61.905 62.300 0.050 0.000 0.860 112 V CB 1.953 33.833 31.823 0.095 0.000 0.991 112 V HN 0.713 nan 8.190 nan 0.000 0.427 113 T N 6.606 121.127 114.554 -0.056 0.000 2.801 113 T HA 0.724 5.026 4.350 -0.080 0.000 0.306 113 T C -0.253 174.285 174.700 -0.270 0.000 1.020 113 T CA -0.435 61.548 62.100 -0.195 0.000 0.948 113 T CB 0.317 69.033 68.868 -0.252 0.000 0.962 113 T HN 0.843 nan 8.240 nan 0.000 0.465 114 R N 2.529 122.802 120.500 -0.378 0.000 3.112 114 R HA 0.257 4.549 4.340 -0.080 0.000 0.271 114 R C -2.064 173.968 176.300 -0.446 0.000 1.008 114 R CA -0.722 55.140 56.100 -0.397 0.000 0.903 114 R CB 0.434 30.491 30.300 -0.405 0.000 1.267 114 R HN 0.347 nan 8.270 nan 0.000 0.514 115 F N 2.699 122.557 119.950 -0.154 0.000 2.404 115 F HA 0.326 4.805 4.527 -0.080 0.000 0.345 115 F C 0.827 176.575 175.800 -0.086 0.000 1.110 115 F CA -0.217 57.728 58.000 -0.091 0.000 1.130 115 F CB 1.799 40.760 39.000 -0.065 0.000 1.129 115 F HN 0.344 nan 8.300 nan 0.000 0.500 116 V N 1.223 121.240 119.914 0.172 0.000 2.732 116 V HA 0.639 4.711 4.120 -0.080 0.000 0.297 116 V C -0.591 175.613 176.094 0.185 0.000 1.060 116 V CA -0.455 61.970 62.300 0.209 0.000 1.038 116 V CB 1.251 33.238 31.823 0.273 0.000 1.003 116 V HN 0.780 nan 8.190 nan 0.000 0.481 117 D N 1.193 121.711 120.400 0.197 0.000 2.652 117 D HA 0.241 4.833 4.640 -0.080 0.000 0.285 117 D C 0.662 177.039 176.300 0.128 0.000 1.173 117 D CA -0.226 53.851 54.000 0.129 0.000 0.981 117 D CB 1.394 42.254 40.800 0.099 0.000 1.440 117 D HN 0.583 nan 8.370 nan 0.000 0.485 118 E N -0.107 120.140 120.200 0.078 0.000 2.058 118 E HA -0.300 4.002 4.350 -0.080 0.000 0.194 118 E C 1.460 178.094 176.600 0.056 0.000 0.997 118 E CA 1.574 58.006 56.400 0.054 0.000 0.801 118 E CB 0.050 29.768 29.700 0.031 0.000 0.746 118 E HN 0.589 nan 8.360 nan 0.000 0.450 119 E N -0.310 119.933 120.200 0.072 0.000 2.070 119 E HA -0.271 4.031 4.350 -0.080 0.000 0.197 119 E C 2.069 178.728 176.600 0.098 0.000 1.004 119 E CA 1.516 57.960 56.400 0.073 0.000 0.805 119 E CB -0.459 29.290 29.700 0.081 0.000 0.744 119 E HN 0.425 nan 8.360 nan 0.000 0.451 120 Y N 1.274 121.590 120.300 0.026 0.000 2.200 120 Y HA -0.142 4.360 4.550 -0.079 0.000 0.290 120 Y C 2.236 178.154 175.900 0.029 0.000 1.137 120 Y CA 1.504 59.622 58.100 0.030 0.000 1.163 120 Y CB -0.416 38.069 38.460 0.041 0.000 0.988 120 Y HN 0.026 nan 8.280 nan 0.000 0.518 121 L N -0.201 120.975 121.223 -0.079 0.000 2.012 121 L HA -0.289 4.003 4.340 -0.080 0.000 0.210 121 L C 2.716 179.491 176.870 -0.159 0.000 1.073 121 L CA 1.665 56.418 54.840 -0.144 0.000 0.748 121 L CB -0.538 41.511 42.059 -0.017 0.000 0.891 121 L HN 0.143 nan 8.230 nan 0.000 0.431 122 R N -0.852 119.593 120.500 -0.093 0.000 2.105 122 R HA -0.170 4.122 4.340 -0.080 0.000 0.239 122 R C 2.560 178.797 176.300 -0.106 0.000 1.135 122 R CA 1.593 57.644 56.100 -0.081 0.000 0.967 122 R CB -0.531 29.742 30.300 -0.045 0.000 0.861 122 R HN 0.304 nan 8.270 nan 0.000 0.442 123 S N 1.370 116.989 115.700 -0.135 0.000 2.356 123 S HA -0.117 4.305 4.470 -0.080 0.000 0.223 123 S C 2.042 176.540 174.600 -0.170 0.000 1.032 123 S CA 1.491 59.614 58.200 -0.129 0.000 1.005 123 S CB -0.174 62.970 63.200 -0.094 0.000 0.867 123 S HN 0.444 nan 8.310 nan 0.000 0.449 124 I N -1.005 119.379 120.570 -0.310 0.000 2.761 124 I HA 0.115 4.238 4.170 -0.080 0.000 0.261 124 I C 2.163 178.209 176.117 -0.117 0.000 1.198 124 I CA 1.260 62.423 61.300 -0.228 0.000 1.482 124 I CB -0.385 37.420 38.000 -0.326 0.000 1.100 124 I HN 0.132 nan 8.210 nan 0.000 0.445 125 K N 2.304 122.637 120.400 -0.113 0.000 2.057 125 K HA -0.113 4.159 4.320 -0.080 0.000 0.206 125 K C 1.963 178.554 176.600 -0.016 0.000 1.050 125 K CA 1.716 57.971 56.287 -0.053 0.000 0.935 125 K CB -0.247 32.215 32.500 -0.064 0.000 0.715 125 K HN 0.341 nan 8.250 nan 0.000 0.439 126 K N 0.156 120.532 120.400 -0.040 0.000 2.057 126 K HA -0.170 4.103 4.320 -0.080 0.000 0.207 126 K C 2.328 178.941 176.600 0.022 0.000 1.049 126 K CA 1.608 57.884 56.287 -0.018 0.000 0.931 126 K CB -0.095 32.384 32.500 -0.035 0.000 0.714 126 K HN 0.355 nan 8.250 nan 0.000 0.440 127 Q N 0.496 120.295 119.800 -0.002 0.000 2.079 127 Q HA -0.158 4.134 4.340 -0.080 0.000 0.200 127 Q C 1.801 177.813 176.000 0.020 0.000 0.974 127 Q CA 1.105 56.912 55.803 0.008 0.000 0.840 127 Q CB 0.188 28.921 28.738 -0.008 0.000 0.898 127 Q HN 0.106 nan 8.270 nan 0.000 0.430 128 L N -0.055 121.178 121.223 0.017 0.000 2.179 128 L HA 0.016 4.308 4.340 -0.080 0.000 0.208 128 L C 0.868 177.752 176.870 0.024 0.000 1.096 128 L CA 0.993 55.841 54.840 0.013 0.000 0.779 128 L CB -1.098 40.962 42.059 0.001 0.000 0.922 128 L HN 0.299 nan 8.230 nan 0.000 0.443 129 H N 2.308 121.357 119.070 -0.034 0.000 3.064 129 H HA -0.003 4.504 4.556 -0.082 0.000 0.329 129 H C -1.467 173.846 175.328 -0.026 0.000 1.020 129 H CA -0.621 55.408 56.048 -0.032 0.000 1.402 129 H CB 0.647 30.390 29.762 -0.032 0.000 1.379 129 H HN -0.009 nan 8.280 nan 0.000 0.594 130 P HA 0.071 nan 4.420 nan 0.000 0.253 130 P C -0.632 176.471 177.300 -0.329 0.000 1.459 130 P CA -0.226 62.356 63.100 -0.863 0.000 0.908 130 P CB 0.185 31.433 31.700 -0.753 0.000 1.470 131 S N 1.140 116.733 115.700 -0.178 0.000 2.552 131 S HA 0.011 4.433 4.470 -0.080 0.000 0.289 131 S C 0.522 175.073 174.600 -0.082 0.000 1.304 131 S CA 0.052 58.188 58.200 -0.107 0.000 1.063 131 S CB 0.532 63.690 63.200 -0.070 0.000 0.848 131 S HN 0.186 nan 8.310 nan 0.000 0.499 132 K N 3.077 123.430 120.400 -0.079 0.000 2.412 132 K HA 0.185 4.457 4.320 -0.080 0.000 0.284 132 K C -0.639 175.928 176.600 -0.055 0.000 1.046 132 K CA 0.154 56.404 56.287 -0.060 0.000 0.999 132 K CB 0.139 32.598 32.500 -0.068 0.000 0.941 132 K HN 0.515 nan 8.250 nan 0.000 0.474 133 I N 6.183 126.735 120.570 -0.030 0.000 2.377 133 I HA 0.299 4.421 4.170 -0.080 0.000 0.293 133 I C -0.077 176.042 176.117 0.003 0.000 0.987 133 I CA -0.789 60.499 61.300 -0.021 0.000 1.185 133 I CB 1.488 39.483 38.000 -0.007 0.000 1.341 133 I HN 0.451 nan 8.210 nan 0.000 0.455 134 I N 6.804 127.371 120.570 -0.004 0.000 2.389 134 I HA 0.302 4.425 4.170 -0.080 0.000 0.288 134 I C -0.757 175.407 176.117 0.079 0.000 0.999 134 I CA -0.702 60.628 61.300 0.050 0.000 1.129 134 I CB 1.955 39.946 38.000 -0.014 0.000 1.288 134 I HN 0.348 nan 8.210 nan 0.000 0.444 135 L N 8.674 129.970 121.223 0.122 0.000 2.317 135 L HA 0.649 4.941 4.340 -0.080 0.000 0.281 135 L C -0.973 175.911 176.870 0.025 0.000 1.024 135 L CA -0.004 54.883 54.840 0.079 0.000 0.810 135 L CB 1.182 43.284 42.059 0.071 0.000 1.240 135 L HN 0.409 nan 8.230 nan 0.000 0.427 136 I N 4.045 124.568 120.570 -0.079 0.000 2.468 136 I HA 0.350 4.472 4.170 -0.080 0.000 0.285 136 I C -0.616 175.354 176.117 -0.244 0.000 1.039 136 I CA -0.365 60.763 61.300 -0.288 0.000 1.074 136 I CB 1.937 39.568 38.000 -0.614 0.000 1.228 136 I HN 0.593 nan 8.210 nan 0.000 0.436 137 S N 3.648 119.283 115.700 -0.107 0.000 2.478 137 S HA 0.400 4.822 4.470 -0.080 0.000 0.312 137 S C -0.521 174.136 174.600 0.095 0.000 1.094 137 S CA -0.348 57.878 58.200 0.044 0.000 1.081 137 S CB 1.151 64.399 63.200 0.079 0.000 1.007 137 S HN 0.695 nan 8.310 nan 0.000 0.475 138 D N 3.448 123.968 120.400 0.201 0.000 2.837 138 D HA 0.158 4.750 4.640 -0.080 0.000 0.340 138 D C 0.120 176.527 176.300 0.179 0.000 1.451 138 D CA -0.312 53.817 54.000 0.215 0.000 0.798 138 D CB 0.503 41.505 40.800 0.336 0.000 1.169 138 D HN 0.442 nan 8.370 nan 0.000 0.449 139 V N -1.175 118.827 119.914 0.147 0.000 2.655 139 V HA 0.737 4.809 4.120 -0.080 0.000 0.300 139 V C 0.621 176.751 176.094 0.061 0.000 1.044 139 V CA 0.010 62.376 62.300 0.110 0.000 1.095 139 V CB 0.752 32.632 31.823 0.094 0.000 0.952 139 V HN 0.178 nan 8.190 nan 0.000 0.485 140 A N 3.986 126.838 122.820 0.053 0.000 3.981 140 A HA 0.983 5.256 4.320 -0.080 0.000 0.153 140 A C 0.312 177.891 177.584 -0.008 0.000 1.090 140 A CA -0.138 51.908 52.037 0.015 0.000 0.990 140 A CB 1.161 20.181 19.000 0.033 0.000 1.553 140 A HN 1.089 nan 8.150 nan 0.000 0.696 146 N N 0.398 119.110 118.700 0.020 0.000 1.673 146 N HA -0.229 4.463 4.740 -0.080 0.000 0.120 146 N C -0.245 175.287 175.510 0.037 0.000 0.843 146 N CA 1.254 54.322 53.050 0.029 0.000 0.859 146 N CB -0.611 37.891 38.487 0.025 0.000 0.883 146 N HN 0.540 nan 8.380 nan 0.000 0.676 147 E N 1.099 121.331 120.200 0.052 0.000 2.197 147 E HA 0.467 4.769 4.350 -0.080 0.000 0.281 147 E C -2.223 174.398 176.600 0.035 0.000 0.995 147 E CA -1.517 54.924 56.400 0.069 0.000 0.808 147 E CB 0.501 30.287 29.700 0.143 0.000 1.093 147 E HN 0.256 nan 8.360 nan 0.000 0.394 148 P HA -0.107 nan 4.420 nan 0.000 0.266 148 P C -0.506 176.759 177.300 -0.058 0.000 1.186 148 P CA 0.287 63.356 63.100 -0.051 0.000 0.767 148 P CB 0.463 32.107 31.700 -0.093 0.000 0.820 149 S N 0.612 116.269 115.700 -0.071 0.000 2.614 149 S HA 0.131 4.553 4.470 -0.080 0.000 0.265 149 S C 1.207 175.730 174.600 -0.128 0.000 1.303 149 S CA -0.250 57.908 58.200 -0.070 0.000 1.000 149 S CB 0.516 63.678 63.200 -0.062 0.000 0.935 149 S HN 0.431 nan 8.310 nan 0.000 0.551 150 T N 1.507 115.985 114.554 -0.126 0.000 2.833 150 T HA -0.033 4.270 4.350 -0.080 0.000 0.269 150 T C 2.084 176.647 174.700 -0.229 0.000 1.054 150 T CA 1.417 63.402 62.100 -0.192 0.000 1.135 150 T CB -0.787 67.978 68.868 -0.173 0.000 0.869 150 T HN 0.805 nan 8.240 nan 0.000 0.466 151 A N 1.763 124.477 122.820 -0.176 0.000 1.969 151 A HA -0.122 4.151 4.320 -0.080 0.000 0.218 151 A C 2.096 179.565 177.584 -0.192 0.000 1.169 151 A CA 1.446 53.380 52.037 -0.172 0.000 0.635 151 A CB -0.407 18.521 19.000 -0.120 0.000 0.810 151 A HN 0.339 nan 8.150 nan 0.000 0.445 152 D N 0.092 120.381 120.400 -0.186 0.000 2.123 152 D HA -0.064 4.529 4.640 -0.080 0.000 0.200 152 D C 2.008 178.130 176.300 -0.297 0.000 0.976 152 D CA 0.867 54.748 54.000 -0.197 0.000 0.831 152 D CB -0.281 40.426 40.800 -0.155 0.000 0.974 152 D HN 0.438 nan 8.370 nan 0.000 0.469 153 L N 0.604 121.611 121.223 -0.360 0.000 2.046 153 L HA -0.141 4.151 4.340 -0.080 0.000 0.208 153 L C 2.617 179.020 176.870 -0.778 0.000 1.077 153 L CA 0.734 55.216 54.840 -0.597 0.000 0.747 153 L CB -0.402 41.387 42.059 -0.449 0.000 0.896 153 L HN 0.044 nan 8.230 nan 0.000 0.432 154 L N -0.974 119.939 121.223 -0.516 0.000 2.046 154 L HA -0.219 4.074 4.340 -0.080 0.000 0.208 154 L C 2.856 179.541 176.870 -0.309 0.000 1.077 154 L CA 1.483 56.050 54.840 -0.454 0.000 0.747 154 L CB -0.696 41.143 42.059 -0.367 0.000 0.896 154 L HN 0.302 nan 8.230 nan 0.000 0.432 155 S N 0.233 115.774 115.700 -0.265 0.000 2.368 155 S HA -0.210 4.212 4.470 -0.080 0.000 0.225 155 S C 1.653 176.141 174.600 -0.187 0.000 1.030 155 S CA 1.834 59.927 58.200 -0.178 0.000 0.999 155 S CB -0.346 62.762 63.200 -0.154 0.000 0.844 155 S HN 0.487 nan 8.310 nan 0.000 0.459 156 N N -0.940 117.573 118.700 -0.312 0.000 2.120 156 N HA -0.104 4.588 4.740 -0.080 0.000 0.188 156 N C 1.385 176.769 175.510 -0.210 0.000 1.024 156 N CA 1.640 54.505 53.050 -0.308 0.000 0.852 156 N CB -0.248 37.951 38.487 -0.481 0.000 1.003 156 N HN 0.450 nan 8.380 nan 0.000 0.424 157 Y N 0.955 121.211 120.300 -0.073 0.000 2.373 157 Y HA 0.080 4.581 4.550 -0.081 0.000 0.293 157 Y C 2.332 178.229 175.900 -0.005 0.000 1.129 157 Y CA 0.147 58.228 58.100 -0.030 0.000 1.226 157 Y CB -0.807 37.610 38.460 -0.072 0.000 1.000 157 Y HN 0.061 nan 8.280 nan 0.000 0.549 158 A N -0.050 122.816 122.820 0.077 0.000 1.898 158 A HA -0.145 4.128 4.320 -0.080 0.000 0.216 158 A C 2.223 179.840 177.584 0.054 0.000 1.181 158 A CA 1.534 53.609 52.037 0.065 0.000 0.620 158 A CB -1.016 17.994 19.000 0.016 0.000 0.819 158 A HN 0.382 nan 8.150 nan 0.000 0.442 159 L N -0.216 121.026 121.223 0.031 0.000 2.093 159 L HA -0.165 4.128 4.340 -0.080 0.000 0.208 159 L C 2.396 179.304 176.870 0.062 0.000 1.085 159 L CA 2.203 57.065 54.840 0.038 0.000 0.755 159 L CB -0.691 41.383 42.059 0.024 0.000 0.904 159 L HN 0.494 nan 8.230 nan 0.000 0.435 160 Q N -0.750 119.103 119.800 0.089 0.000 2.124 160 Q HA -0.191 4.101 4.340 -0.080 0.000 0.202 160 Q C 1.909 177.958 176.000 0.082 0.000 0.977 160 Q CA 1.517 57.382 55.803 0.103 0.000 0.850 160 Q CB -0.122 28.710 28.738 0.157 0.000 0.901 160 Q HN 0.564 nan 8.270 nan 0.000 0.429 161 N N -0.205 118.546 118.700 0.085 0.000 2.188 161 N HA -0.114 4.578 4.740 -0.080 0.000 0.184 161 N C 1.765 177.293 175.510 0.029 0.000 1.018 161 N CA 0.840 53.926 53.050 0.061 0.000 0.858 161 N CB -0.239 38.294 38.487 0.077 0.000 0.989 161 N HN 0.033 nan 8.380 nan 0.000 0.426 162 V N 1.588 121.522 119.914 0.033 0.000 2.343 162 V HA -0.216 3.856 4.120 -0.080 0.000 0.247 162 V C 2.296 178.395 176.094 0.008 0.000 1.051 162 V CA 1.349 63.659 62.300 0.017 0.000 1.036 162 V CB -0.417 31.421 31.823 0.025 0.000 0.654 162 V HN 0.283 nan 8.190 nan 0.000 0.451 163 M N -0.877 118.736 119.600 0.023 0.000 2.080 163 M HA -0.181 4.251 4.480 -0.080 0.000 0.260 163 M C 2.176 178.465 176.300 -0.017 0.000 1.068 163 M CA 1.921 57.232 55.300 0.018 0.000 1.109 163 M CB -0.491 32.137 32.600 0.046 0.000 1.342 163 M HN 0.226 nan 8.290 nan 0.000 0.405 164 I N 0.129 120.681 120.570 -0.029 0.000 2.142 164 I HA -0.259 3.863 4.170 -0.080 0.000 0.240 164 I C 2.794 178.826 176.117 -0.142 0.000 1.078 164 I CA 2.076 63.310 61.300 -0.110 0.000 1.343 164 I CB -1.678 36.256 38.000 -0.109 0.000 1.046 164 I HN 0.402 nan 8.210 nan 0.000 0.405 165 S N 1.218 116.863 115.700 -0.093 0.000 2.400 165 S HA -0.139 4.283 4.470 -0.080 0.000 0.232 165 S C 1.956 176.509 174.600 -0.077 0.000 1.025 165 S CA 1.013 59.161 58.200 -0.087 0.000 0.993 165 S CB -0.276 62.892 63.200 -0.053 0.000 0.808 165 S HN 0.276 nan 8.310 nan 0.000 0.478 166 I N 0.723 121.256 120.570 -0.060 0.000 2.296 166 I HA 0.114 4.236 4.170 -0.080 0.000 0.242 166 I C 2.125 178.205 176.117 -0.062 0.000 1.087 166 I CA 0.655 61.922 61.300 -0.056 0.000 1.393 166 I CB -1.348 36.627 38.000 -0.042 0.000 1.093 166 I HN 0.316 nan 8.210 nan 0.000 0.421 167 L N 1.171 122.358 121.223 -0.059 0.000 2.376 167 L HA -0.014 4.279 4.340 -0.080 0.000 0.219 167 L C 0.305 177.139 176.870 -0.060 0.000 1.133 167 L CA 0.514 55.324 54.840 -0.050 0.000 0.816 167 L CB -1.353 40.686 42.059 -0.033 0.000 0.933 167 L HN 0.314 nan 8.230 nan 0.000 0.449 168 N N -0.609 118.029 118.700 -0.105 0.000 2.686 168 N HA -0.149 4.544 4.740 -0.080 0.000 0.261 168 N C -2.186 173.257 175.510 -0.112 0.000 1.001 168 N CA 0.561 53.529 53.050 -0.137 0.000 0.764 168 N CB -1.265 37.174 38.487 -0.080 0.000 0.898 168 N HN 0.341 nan 8.380 nan 0.000 0.544 169 P HA 0.072 nan 4.420 nan 0.000 0.274 169 P C 1.239 178.584 177.300 0.076 0.000 1.237 169 P CA -0.379 62.713 63.100 -0.013 0.000 0.793 169 P CB 0.875 32.601 31.700 0.043 0.000 0.977 170 V N -1.426 118.562 119.914 0.124 0.000 2.951 170 V HA 0.373 4.445 4.120 -0.080 0.000 0.255 170 V C 0.740 177.001 176.094 0.278 0.000 1.088 170 V CA 1.147 63.549 62.300 0.169 0.000 1.109 170 V CB -1.138 30.723 31.823 0.064 0.000 0.724 170 V HN 0.767 nan 8.190 nan 0.000 0.471 171 A N -0.014 122.991 122.820 0.308 0.000 2.605 171 A HA 0.800 5.072 4.320 -0.080 0.000 0.294 171 A C -0.484 177.353 177.584 0.422 0.000 1.062 171 A CA 0.163 52.389 52.037 0.316 0.000 0.682 171 A CB 1.411 20.519 19.000 0.181 0.000 1.278 171 A HN 1.190 nan 8.150 nan 0.000 0.410 172 S N -0.229 115.704 115.700 0.388 0.000 2.579 172 S HA 0.838 5.260 4.470 -0.080 0.000 0.272 172 S C -0.755 173.712 174.600 -0.221 0.000 1.141 172 S CA -0.149 58.169 58.200 0.196 0.000 0.843 172 S CB 1.668 65.007 63.200 0.232 0.000 1.122 172 S HN 1.983 nan 8.310 nan 0.000 0.468 173 S N 1.621 117.023 115.700 -0.497 0.000 2.707 173 S HA 0.656 5.078 4.470 -0.080 0.000 0.312 173 S C -1.161 173.287 174.600 -0.253 0.000 1.116 173 S CA -0.735 57.076 58.200 -0.648 0.000 1.078 173 S CB -0.305 62.226 63.200 -1.115 0.000 0.997 173 S HN 0.682 nan 8.310 nan 0.000 0.477 174 L N 4.118 125.273 121.223 -0.114 0.000 2.346 174 L HA 0.561 4.853 4.340 -0.080 0.000 0.276 174 L C 0.152 177.081 176.870 0.098 0.000 1.006 174 L CA -1.012 53.834 54.840 0.009 0.000 0.817 174 L CB 1.765 43.847 42.059 0.039 0.000 1.272 174 L HN 0.571 nan 8.230 nan 0.000 0.421 175 K N 3.143 123.635 120.400 0.153 0.000 2.472 175 K HA -0.003 4.269 4.320 -0.080 0.000 0.280 175 K C -1.184 175.640 176.600 0.373 0.000 1.028 175 K CA 0.142 56.558 56.287 0.214 0.000 1.045 175 K CB 0.636 33.253 32.500 0.195 0.000 0.902 175 K HN 0.661 nan 8.250 nan 0.000 0.478 176 W N 7.000 128.323 121.300 0.039 0.000 2.687 176 W HA 0.298 4.912 4.660 -0.077 0.000 0.328 176 W C -1.519 174.947 176.519 -0.089 0.000 1.012 176 W CA -0.964 56.339 57.345 -0.070 0.000 1.262 176 W CB 1.086 30.451 29.460 -0.159 0.000 1.331 176 W HN 0.504 nan 8.180 nan 0.000 0.433 177 R N 5.878 126.097 120.500 -0.469 0.000 2.500 177 R HA 0.247 4.539 4.340 -0.080 0.000 0.299 177 R C -0.868 174.861 176.300 -0.952 0.000 1.038 177 R CA -0.331 55.347 56.100 -0.704 0.000 0.903 177 R CB 1.347 31.478 30.300 -0.282 0.000 1.177 177 R HN 0.557 nan 8.270 nan 0.000 0.455 178 C N 6.252 124.696 119.300 -1.427 0.000 2.648 178 C HA 0.280 4.692 4.460 -0.080 0.000 0.419 178 C C -1.867 172.858 174.990 -0.441 0.000 1.352 178 C CA -1.189 57.254 59.018 -0.959 0.000 1.816 178 C CB -0.048 27.109 27.740 -0.972 0.000 2.598 178 C HN 0.568 nan 8.230 nan 0.000 0.598 179 P HA 0.062 nan 4.420 nan 0.000 0.265 179 P C -0.651 176.626 177.300 -0.037 0.000 1.187 179 P CA 0.409 63.398 63.100 -0.185 0.000 0.766 179 P CB 0.136 31.814 31.700 -0.037 0.000 0.820 180 F N 4.148 124.147 119.950 0.081 0.000 2.518 180 F HA 0.119 4.599 4.527 -0.078 0.000 0.359 180 F C -0.962 174.931 175.800 0.155 0.000 1.118 180 F CA -1.631 56.396 58.000 0.045 0.000 1.287 180 F CB -1.027 37.937 39.000 -0.059 0.000 1.132 180 F HN 0.399 nan 8.300 nan 0.000 0.587 181 P HA -0.251 nan 4.420 nan 0.000 0.216 181 P C 1.103 178.527 177.300 0.206 0.000 1.167 181 P CA 2.142 65.350 63.100 0.180 0.000 0.914 181 P CB -0.018 31.725 31.700 0.072 0.000 0.793 182 D N -0.993 119.501 120.400 0.157 0.000 2.392 182 D HA -0.163 4.429 4.640 -0.080 0.000 0.228 182 D C 0.768 177.166 176.300 0.164 0.000 1.003 182 D CA 0.831 54.908 54.000 0.128 0.000 0.917 182 D CB -0.613 40.227 40.800 0.067 0.000 0.890 182 D HN 0.397 nan 8.370 nan 0.000 0.532 183 Q N -0.651 119.289 119.800 0.233 0.000 2.115 183 Q HA 0.091 4.383 4.340 -0.080 0.000 0.249 183 Q C -0.192 175.932 176.000 0.206 0.000 0.830 183 Q CA -0.569 55.348 55.803 0.191 0.000 1.104 183 Q CB 0.567 29.415 28.738 0.184 0.000 1.207 183 Q HN 0.307 nan 8.270 nan 0.000 0.464 184 W N 1.397 122.735 121.300 0.064 0.000 2.181 184 W HA 0.031 4.642 4.660 -0.082 0.000 0.335 184 W C -0.017 176.539 176.519 0.061 0.000 1.310 184 W CA 0.436 57.824 57.345 0.071 0.000 1.226 184 W CB 0.625 30.128 29.460 0.072 0.000 1.155 184 W HN 0.186 nan 8.180 nan 0.000 0.565 185 I N 2.730 123.013 120.570 -0.477 0.000 3.523 185 I HA 0.075 4.197 4.170 -0.080 0.000 0.244 185 I C 0.075 176.040 176.117 -0.252 0.000 1.110 185 I CA 0.998 62.141 61.300 -0.263 0.000 1.517 185 I CB -0.243 37.598 38.000 -0.265 0.000 1.505 185 I HN 0.294 nan 8.210 nan 0.000 0.460 186 K N 0.348 120.460 120.400 -0.479 0.000 2.578 186 K HA 0.381 4.653 4.320 -0.080 0.000 0.287 186 K C -1.692 174.875 176.600 -0.055 0.000 1.010 186 K CA -0.802 55.425 56.287 -0.101 0.000 0.889 186 K CB 1.531 34.035 32.500 0.006 0.000 1.514 186 K HN -0.261 nan 8.250 nan 0.000 0.424 187 D N 0.759 121.341 120.400 0.303 0.000 2.357 187 D HA 0.386 4.978 4.640 -0.080 0.000 0.242 187 D C -0.312 176.104 176.300 0.193 0.000 1.153 187 D CA 0.305 54.492 54.000 0.311 0.000 0.918 187 D CB 0.285 41.183 40.800 0.163 0.000 1.181 187 D HN 0.450 nan 8.370 nan 0.000 0.435 188 F N -1.419 118.516 119.950 -0.025 0.000 2.754 188 F HA 0.629 5.106 4.527 -0.083 0.000 0.320 188 F C -1.551 174.135 175.800 -0.191 0.000 1.156 188 F CA -1.301 56.688 58.000 -0.018 0.000 0.950 188 F CB 0.822 39.851 39.000 0.048 0.000 1.388 188 F HN 0.123 nan 8.300 nan 0.000 0.485 189 Y N 1.621 122.035 120.300 0.191 0.000 2.524 189 Y HA 0.783 5.283 4.550 -0.083 0.000 0.344 189 Y C 0.009 175.937 175.900 0.047 0.000 1.012 189 Y CA -1.233 56.884 58.100 0.028 0.000 1.068 189 Y CB 2.132 40.614 38.460 0.036 0.000 1.249 189 Y HN 0.758 nan 8.280 nan 0.000 0.468 190 I N -0.852 119.740 120.570 0.037 0.000 2.994 190 I HA 0.717 4.839 4.170 -0.080 0.000 0.306 190 I C -3.178 172.900 176.117 -0.065 0.000 1.195 190 I CA -3.062 58.174 61.300 -0.107 0.000 1.001 190 I CB 2.608 40.302 38.000 -0.511 0.000 1.244 190 I HN 0.240 nan 8.210 nan 0.000 0.437 191 P HA 0.015 nan 4.420 nan 0.000 0.268 191 P C -0.840 176.443 177.300 -0.027 0.000 1.208 191 P CA 0.273 63.398 63.100 0.042 0.000 0.777 191 P CB 0.217 31.991 31.700 0.122 0.000 0.875 192 H N 1.445 120.491 119.070 -0.039 0.000 2.790 192 H HA 0.443 4.947 4.556 -0.086 0.000 0.358 192 H C 0.153 175.413 175.328 -0.114 0.000 1.103 192 H CA 0.838 56.844 56.048 -0.070 0.000 1.426 192 H CB 0.060 29.796 29.762 -0.044 0.000 1.424 192 H HN 0.623 nan 8.280 nan 0.000 0.599 193 G N 3.165 111.434 108.800 -0.885 0.000 2.322 193 G HA2 0.009 3.922 3.960 -0.080 0.000 0.295 193 G HA3 0.009 3.922 3.960 -0.080 0.000 0.295 193 G C -1.630 173.023 174.900 -0.411 0.000 1.369 193 G CA -1.039 43.726 45.100 -0.559 0.000 0.821 193 G HN 0.629 nan 8.290 nan 0.000 0.536 194 N N 0.242 118.810 118.700 -0.220 0.000 2.438 194 N HA 0.472 5.164 4.740 -0.080 0.000 0.282 194 N C -0.466 175.114 175.510 0.117 0.000 1.037 194 N CA -0.269 52.709 53.050 -0.120 0.000 0.942 194 N CB 1.351 39.647 38.487 -0.317 0.000 1.136 194 N HN 0.389 nan 8.380 nan 0.000 0.481 195 K N 2.062 122.622 120.400 0.267 0.000 2.244 195 K HA 0.205 4.477 4.320 -0.080 0.000 0.263 195 K C -0.199 176.714 176.600 0.522 0.000 1.103 195 K CA -0.234 56.281 56.287 0.381 0.000 0.966 195 K CB 0.773 33.527 32.500 0.424 0.000 1.429 195 K HN 0.423 nan 8.250 nan 0.000 0.434 196 M N 4.744 124.635 119.600 0.485 0.000 2.217 196 M HA 0.049 4.481 4.480 -0.080 0.000 0.352 196 M C -0.715 175.716 176.300 0.219 0.000 1.376 196 M CA -0.344 55.168 55.300 0.352 0.000 1.107 196 M CB 0.354 33.165 32.600 0.352 0.000 1.723 196 M HN 0.316 nan 8.290 nan 0.000 0.461 197 L N 5.144 126.463 121.223 0.159 0.000 2.436 197 L HA 0.209 4.501 4.340 -0.080 0.000 0.265 197 L C 0.054 177.021 176.870 0.161 0.000 1.168 197 L CA 0.481 55.446 54.840 0.209 0.000 0.815 197 L CB 0.915 43.116 42.059 0.237 0.000 1.109 197 L HN 0.682 nan 8.230 nan 0.000 0.462 198 Q N 4.088 123.968 119.800 0.133 0.000 2.368 198 Q HA 0.372 4.665 4.340 -0.080 0.000 0.263 198 Q C -2.227 173.758 176.000 -0.025 0.000 1.009 198 Q CA -1.795 54.016 55.803 0.015 0.000 0.818 198 Q CB 1.762 30.527 28.738 0.046 0.000 1.239 198 Q HN 0.397 nan 8.270 nan 0.000 0.464 199 P HA 0.044 nan 4.420 nan 0.000 0.272 199 P C -0.302 176.945 177.300 -0.087 0.000 1.223 199 P CA -0.043 62.903 63.100 -0.257 0.000 0.784 199 P CB 0.476 31.859 31.700 -0.529 0.000 0.923 200 F N -2.757 117.162 119.950 -0.052 0.000 2.953 200 F HA -0.249 4.229 4.527 -0.083 0.000 0.292 200 F C 1.082 176.861 175.800 -0.035 0.000 0.747 200 F CA 0.868 58.834 58.000 -0.057 0.000 1.222 200 F CB -2.376 36.562 39.000 -0.104 0.000 1.457 200 F HN 0.431 nan 8.300 nan 0.000 0.383 201 A N -0.521 122.347 122.820 0.079 0.000 2.296 201 A HA 0.638 4.911 4.320 -0.080 0.000 0.264 201 A C -1.770 175.843 177.584 0.047 0.000 1.097 201 A CA -1.127 50.950 52.037 0.067 0.000 0.811 201 A CB -0.074 18.961 19.000 0.057 0.000 1.072 201 A HN -0.001 nan 8.150 nan 0.000 0.495 202 P HA 0.047 nan 4.420 nan 0.000 0.267 202 P C 0.841 178.125 177.300 -0.026 0.000 1.201 202 P CA 0.308 63.429 63.100 0.034 0.000 0.775 202 P CB 0.414 32.153 31.700 0.065 0.000 0.854 203 S N 0.441 116.088 115.700 -0.090 0.000 2.389 203 S HA -0.217 4.205 4.470 -0.080 0.000 0.231 203 S C 0.799 175.016 174.600 -0.637 0.000 1.052 203 S CA 1.764 59.759 58.200 -0.342 0.000 1.053 203 S CB -0.765 62.225 63.200 -0.350 0.000 0.886 203 S HN 0.537 nan 8.310 nan 0.000 0.456 204 Y N 0.576 120.934 120.300 0.097 0.000 2.716 204 Y HA 0.449 4.952 4.550 -0.079 0.000 0.260 204 Y C 0.704 176.709 175.900 0.175 0.000 1.141 204 Y CA -0.888 57.304 58.100 0.153 0.000 1.168 204 Y CB 0.028 38.612 38.460 0.208 0.000 1.189 204 Y HN 0.051 nan 8.280 nan 0.000 0.549 205 S N 0.843 116.645 115.700 0.171 0.000 2.549 205 S HA 0.406 4.828 4.470 -0.080 0.000 0.283 205 S C 1.135 175.833 174.600 0.163 0.000 1.320 205 S CA 0.367 58.663 58.200 0.160 0.000 1.058 205 S CB 0.894 64.154 63.200 0.099 0.000 0.882 205 S HN 0.452 nan 8.310 nan 0.000 0.498 206 A N 3.697 126.611 122.820 0.155 0.000 2.465 206 A HA 0.316 4.588 4.320 -0.080 0.000 0.255 206 A C 0.542 178.113 177.584 -0.022 0.000 1.274 206 A CA -0.366 51.739 52.037 0.113 0.000 0.920 206 A CB -0.156 18.930 19.000 0.144 0.000 1.033 206 A HN 0.865 nan 8.150 nan 0.000 0.516 207 E N 1.254 121.453 120.200 -0.001 0.000 2.354 207 E HA 0.429 4.731 4.350 -0.080 0.000 0.269 207 E C -0.018 176.592 176.600 0.017 0.000 1.036 207 E CA -0.151 56.227 56.400 -0.038 0.000 0.876 207 E CB 0.383 30.092 29.700 0.015 0.000 1.009 207 E HN 0.586 nan 8.360 nan 0.000 0.416 208 M N 1.994 121.605 119.600 0.018 0.000 2.779 208 M HA 0.595 5.028 4.480 -0.080 0.000 0.277 208 M C -1.150 175.253 176.300 0.171 0.000 1.284 208 M CA -1.158 54.214 55.300 0.120 0.000 0.801 208 M CB 1.655 34.360 32.600 0.174 0.000 1.712 208 M HN 0.121 nan 8.290 nan 0.000 0.453 209 R N 1.389 122.004 120.500 0.193 0.000 2.337 209 R HA 0.604 4.897 4.340 -0.080 0.000 0.319 209 R C -1.560 174.838 176.300 0.163 0.000 0.954 209 R CA -0.456 55.739 56.100 0.158 0.000 0.840 209 R CB 1.280 31.648 30.300 0.114 0.000 1.164 209 R HN 0.668 nan 8.270 nan 0.000 0.472 210 L N 5.324 126.614 121.223 0.112 0.000 2.325 210 L HA 0.379 4.672 4.340 -0.080 0.000 0.284 210 L C -1.165 175.672 176.870 -0.054 0.000 1.089 210 L CA 0.277 55.125 54.840 0.013 0.000 0.836 210 L CB 0.248 42.226 42.059 -0.136 0.000 1.184 210 L HN 0.546 nan 8.230 nan 0.000 0.444 211 L N 5.072 126.287 121.223 -0.014 0.000 2.287 211 L HA 0.568 4.860 4.340 -0.080 0.000 0.287 211 L C -0.082 176.759 176.870 -0.047 0.000 1.022 211 L CA -0.327 54.505 54.840 -0.014 0.000 0.814 211 L CB 1.261 43.428 42.059 0.182 0.000 1.217 211 L HN 0.594 nan 8.230 nan 0.000 0.420 212 S N 4.198 119.848 115.700 -0.084 0.000 2.526 212 S HA 0.674 5.097 4.470 -0.080 0.000 0.293 212 S C -0.428 173.984 174.600 -0.313 0.000 1.092 212 S CA -0.550 57.481 58.200 -0.282 0.000 0.980 212 S CB 2.322 65.197 63.200 -0.541 0.000 1.048 212 S HN 0.402 nan 8.310 nan 0.000 0.483 213 I N 3.076 123.443 120.570 -0.338 0.000 2.420 213 I HA 0.299 4.422 4.170 -0.080 0.000 0.282 213 I C -1.226 174.726 176.117 -0.274 0.000 1.019 213 I CA -0.626 60.545 61.300 -0.214 0.000 1.130 213 I CB 0.802 38.734 38.000 -0.114 0.000 1.262 213 I HN 0.602 nan 8.210 nan 0.000 0.454 214 Y N 3.843 124.164 120.300 0.035 0.000 2.411 214 Y HA 0.152 4.642 4.550 -0.099 0.000 0.333 214 Y C 1.047 176.950 175.900 0.005 0.000 1.186 214 Y CA 0.048 58.162 58.100 0.022 0.000 1.381 214 Y CB 0.609 39.082 38.460 0.021 0.000 1.273 214 Y HN 0.368 nan 8.280 nan 0.000 0.546 215 T N 3.505 118.147 114.554 0.147 0.000 2.947 215 T HA 0.480 4.783 4.350 -0.080 0.000 0.337 215 T C 0.656 175.396 174.700 0.067 0.000 1.139 215 T CA -0.174 61.968 62.100 0.069 0.000 0.992 215 T CB 0.125 69.006 68.868 0.022 0.000 1.043 215 T HN 1.137 nan 8.240 nan 0.000 0.498 216 G N 3.570 112.405 108.800 0.058 0.000 2.582 216 G HA2 -0.293 3.619 3.960 -0.080 0.000 0.288 216 G HA3 -0.293 3.619 3.960 -0.080 0.000 0.288 216 G C 0.492 175.412 174.900 0.033 0.000 1.247 216 G CA 0.164 45.286 45.100 0.036 0.000 0.972 216 G HN 0.608 nan 8.290 nan 0.000 0.557 217 E N 1.530 121.738 120.200 0.014 0.000 2.416 217 E HA 0.144 4.446 4.350 -0.080 0.000 0.189 217 E C 0.414 177.017 176.600 0.004 0.000 1.091 217 E CA 0.025 56.425 56.400 -0.001 0.000 0.889 217 E CB -0.253 29.442 29.700 -0.009 0.000 1.015 217 E HN 0.361 nan 8.360 nan 0.000 0.479 218 N N 1.344 120.062 118.700 0.029 0.000 2.949 218 N HA 0.093 4.785 4.740 -0.080 0.000 0.243 218 N C -0.708 174.851 175.510 0.081 0.000 1.113 218 N CA -0.114 52.957 53.050 0.035 0.000 0.980 218 N CB 0.686 39.187 38.487 0.024 0.000 1.256 218 N HN 0.253 nan 8.380 nan 0.000 0.508 219 M N 2.166 121.800 119.600 0.056 0.000 2.194 219 M HA 0.113 4.546 4.480 -0.080 0.000 0.347 219 M C -0.057 176.301 176.300 0.097 0.000 1.439 219 M CA -0.079 55.284 55.300 0.104 0.000 1.131 219 M CB 0.388 32.994 32.600 0.009 0.000 1.733 219 M HN 0.069 nan 8.290 nan 0.000 0.467 220 R N 5.547 126.131 120.500 0.141 0.000 2.254 220 R HA 0.514 4.807 4.340 -0.080 0.000 0.318 220 R C -1.226 175.144 176.300 0.117 0.000 1.031 220 R CA -0.368 55.785 56.100 0.089 0.000 0.905 220 R CB 0.797 31.124 30.300 0.045 0.000 1.050 220 R HN 0.726 nan 8.270 nan 0.000 0.456 221 L N 2.692 123.968 121.223 0.087 0.000 2.325 221 L HA 0.368 4.660 4.340 -0.080 0.000 0.281 221 L C 0.187 177.179 176.870 0.205 0.000 1.004 221 L CA -0.596 54.317 54.840 0.123 0.000 0.823 221 L CB 2.185 44.272 42.059 0.047 0.000 1.236 221 L HN 0.692 nan 8.230 nan 0.000 0.415 222 T N 0.798 115.473 114.554 0.201 0.000 2.888 222 T HA 0.470 4.772 4.350 -0.080 0.000 0.284 222 T C -0.263 174.459 174.700 0.036 0.000 1.017 222 T CA -0.850 61.343 62.100 0.155 0.000 1.022 222 T CB 2.033 70.935 68.868 0.057 0.000 1.013 222 T HN 0.558 nan 8.240 nan 0.000 0.465 223 R N 1.907 122.310 120.500 -0.162 0.000 2.441 223 R HA 0.562 4.854 4.340 -0.080 0.000 0.284 223 R C -1.110 174.939 176.300 -0.418 0.000 1.070 223 R CA -0.549 55.150 56.100 -0.668 0.000 1.047 223 R CB 0.662 30.596 30.300 -0.611 0.000 1.016 223 R HN 0.607 nan 8.270 nan 0.000 0.477 224 V N 3.921 123.508 119.914 -0.545 0.000 2.417 224 V HA 0.292 4.364 4.120 -0.080 0.000 0.291 224 V C 0.267 176.266 176.094 -0.159 0.000 1.024 224 V CA -0.631 61.457 62.300 -0.354 0.000 0.861 224 V CB 1.538 32.983 31.823 -0.630 0.000 0.985 224 V HN 1.012 nan 8.190 nan 0.000 0.436 225 T N 0.843 115.336 114.554 -0.102 0.000 2.949 225 T HA 0.408 4.711 4.350 -0.080 0.000 0.287 225 T C 0.897 175.184 174.700 -0.688 0.000 1.034 225 T CA -0.668 61.327 62.100 -0.175 0.000 1.018 225 T CB 1.921 70.685 68.868 -0.174 0.000 1.135 225 T HN 0.528 nan 8.240 nan 0.000 0.532 226 K N 0.222 119.909 120.400 -1.187 0.000 2.152 226 K HA -0.125 4.147 4.320 -0.080 0.000 0.206 226 K C 2.360 178.547 176.600 -0.688 0.000 1.048 226 K CA 1.559 56.875 56.287 -1.618 0.000 0.933 226 K CB -0.495 31.184 32.500 -1.368 0.000 0.721 226 K HN 0.580 nan 8.250 nan 0.000 0.447 227 S N 0.863 116.308 115.700 -0.426 0.000 2.382 227 S HA -0.152 4.270 4.470 -0.080 0.000 0.228 227 S C 1.332 175.820 174.600 -0.187 0.000 1.027 227 S CA 1.653 59.710 58.200 -0.238 0.000 0.991 227 S CB -0.308 62.791 63.200 -0.168 0.000 0.823 227 S HN 0.360 nan 8.310 nan 0.000 0.469 228 D N 1.247 121.533 120.400 -0.189 0.000 2.219 228 D HA 0.032 4.624 4.640 -0.080 0.000 0.205 228 D C 2.143 178.448 176.300 0.008 0.000 0.970 228 D CA 1.094 55.026 54.000 -0.112 0.000 0.851 228 D CB -0.446 40.338 40.800 -0.027 0.000 0.943 228 D HN 0.527 nan 8.370 nan 0.000 0.488 229 A N 0.750 123.542 122.820 -0.047 0.000 1.898 229 A HA -0.109 4.163 4.320 -0.080 0.000 0.216 229 A C 2.540 180.171 177.584 0.078 0.000 1.181 229 A CA 0.922 53.008 52.037 0.083 0.000 0.620 229 A CB -0.674 18.278 19.000 -0.080 0.000 0.819 229 A HN 0.121 nan 8.150 nan 0.000 0.442 230 V N 1.216 121.114 119.914 -0.028 0.000 2.287 230 V HA -0.315 3.757 4.120 -0.080 0.000 0.248 230 V C 2.501 178.624 176.094 0.049 0.000 1.053 230 V CA 2.271 64.572 62.300 0.001 0.000 1.027 230 V CB -1.010 30.786 31.823 -0.044 0.000 0.646 230 V HN 0.768 nan 8.190 nan 0.000 0.447 231 N N -0.857 117.853 118.700 0.016 0.000 2.084 231 N HA -0.216 4.476 4.740 -0.080 0.000 0.190 231 N C 2.015 177.622 175.510 0.161 0.000 1.030 231 N CA 1.772 54.843 53.050 0.035 0.000 0.849 231 N CB -0.171 38.286 38.487 -0.051 0.000 1.012 231 N HN 0.501 nan 8.380 nan 0.000 0.423 232 Y N 1.516 121.906 120.300 0.149 0.000 2.128 232 Y HA -0.158 4.343 4.550 -0.082 0.000 0.284 232 Y C 2.650 178.667 175.900 0.195 0.000 1.154 232 Y CA 1.532 59.708 58.100 0.127 0.000 1.149 232 Y CB -0.627 37.756 38.460 -0.129 0.000 0.976 232 Y HN 0.239 nan 8.280 nan 0.000 0.505 233 E N 0.280 120.660 120.200 0.301 0.000 2.077 233 E HA -0.219 4.084 4.350 -0.080 0.000 0.193 233 E C 1.939 178.711 176.600 0.286 0.000 0.989 233 E CA 1.479 58.022 56.400 0.238 0.000 0.800 233 E CB 0.006 29.780 29.700 0.124 0.000 0.746 233 E HN 0.420 nan 8.360 nan 0.000 0.452 234 K N 0.134 120.679 120.400 0.241 0.000 2.031 234 K HA -0.071 4.201 4.320 -0.080 0.000 0.205 234 K C 2.257 179.016 176.600 0.266 0.000 1.049 234 K CA 0.849 57.283 56.287 0.244 0.000 0.939 234 K CB 0.010 32.592 32.500 0.136 0.000 0.717 234 K HN -0.017 nan 8.250 nan 0.000 0.438 235 K N 0.589 121.122 120.400 0.221 0.000 2.002 235 K HA -0.067 4.205 4.320 -0.080 0.000 0.209 235 K C 2.093 178.825 176.600 0.220 0.000 1.048 235 K CA 1.209 57.576 56.287 0.134 0.000 0.930 235 K CB -0.192 32.299 32.500 -0.014 0.000 0.714 235 K HN 0.146 nan 8.250 nan 0.000 0.438 236 M N -0.177 119.629 119.600 0.344 0.000 2.159 236 M HA -0.154 4.278 4.480 -0.080 0.000 0.263 236 M C 2.203 178.675 176.300 0.286 0.000 1.063 236 M CA 1.318 56.798 55.300 0.301 0.000 1.110 236 M CB -1.083 31.719 32.600 0.337 0.000 1.374 236 M HN 0.099 nan 8.290 nan 0.000 0.411 237 Y N 0.229 120.682 120.300 0.254 0.000 2.181 237 Y HA -0.301 4.200 4.550 -0.080 0.000 0.288 237 Y C 2.585 178.588 175.900 0.172 0.000 1.146 237 Y CA 1.729 59.992 58.100 0.271 0.000 1.164 237 Y CB -0.843 37.801 38.460 0.307 0.000 0.982 237 Y HN 0.270 nan 8.280 nan 0.000 0.515 238 Y N 0.057 120.360 120.300 0.005 0.000 2.128 238 Y HA -0.266 4.235 4.550 -0.081 0.000 0.284 238 Y C 2.299 178.073 175.900 -0.209 0.000 1.154 238 Y CA 2.013 60.031 58.100 -0.138 0.000 1.149 238 Y CB -0.916 37.485 38.460 -0.097 0.000 0.976 238 Y HN 0.231 nan 8.280 nan 0.000 0.505 239 L N 1.035 122.072 121.223 -0.310 0.000 2.046 239 L HA -0.222 4.071 4.340 -0.080 0.000 0.208 239 L C 1.908 178.552 176.870 -0.377 0.000 1.077 239 L CA 2.150 56.734 54.840 -0.426 0.000 0.747 239 L CB -0.939 40.993 42.059 -0.212 0.000 0.896 239 L HN 0.246 nan 8.230 nan 0.000 0.432 240 N N -0.426 118.133 118.700 -0.236 0.000 2.250 240 N HA -0.152 4.540 4.740 -0.080 0.000 0.181 240 N C 1.823 177.142 175.510 -0.317 0.000 1.017 240 N CA 1.071 53.974 53.050 -0.246 0.000 0.866 240 N CB -0.065 38.356 38.487 -0.109 0.000 0.985 240 N HN 0.260 nan 8.380 nan 0.000 0.429 241 K N 0.768 120.954 120.400 -0.358 0.000 2.067 241 K HA 0.143 4.416 4.320 -0.080 0.000 0.203 241 K C 1.709 178.112 176.600 -0.329 0.000 1.048 241 K CA 0.694 56.779 56.287 -0.335 0.000 0.954 241 K CB 0.010 32.098 32.500 -0.687 0.000 0.737 241 K HN -0.039 nan 8.250 nan 0.000 0.444 242 I N -0.117 120.171 120.570 -0.470 0.000 2.594 242 I HA -0.072 4.051 4.170 -0.080 0.000 0.237 242 I C 2.169 178.011 176.117 -0.459 0.000 1.071 242 I CA 0.635 61.666 61.300 -0.448 0.000 1.427 242 I CB -1.167 36.482 38.000 -0.585 0.000 1.218 242 I HN -0.131 nan 8.210 nan 0.000 0.444 243 V N 1.742 121.262 119.914 -0.657 0.000 2.252 243 V HA -0.259 3.814 4.120 -0.080 0.000 0.249 243 V C 2.545 178.244 176.094 -0.658 0.000 1.056 243 V CA 1.877 63.803 62.300 -0.623 0.000 1.022 243 V CB -0.981 30.426 31.823 -0.694 0.000 0.641 243 V HN 0.380 nan 8.190 nan 0.000 0.445 244 R N 0.444 120.612 120.500 -0.553 0.000 2.285 244 R HA -0.029 4.263 4.340 -0.080 0.000 0.213 244 R C 1.473 177.688 176.300 -0.141 0.000 1.068 244 R CA 0.729 56.645 56.100 -0.306 0.000 1.004 244 R CB -0.296 29.891 30.300 -0.189 0.000 0.873 244 R HN 0.545 nan 8.270 nan 0.000 0.467 245 N N 0.446 119.039 118.700 -0.178 0.000 2.280 245 N HA 0.012 4.704 4.740 -0.080 0.000 0.192 245 N C -0.292 175.183 175.510 -0.059 0.000 1.109 245 N CA 0.443 53.435 53.050 -0.097 0.000 0.855 245 N CB 0.510 38.933 38.487 -0.107 0.000 0.974 245 N HN 0.047 nan 8.380 nan 0.000 0.482 246 K N 0.738 121.097 120.400 -0.068 0.000 2.087 246 K HA 0.386 4.658 4.320 -0.080 0.000 0.255 246 K C -0.080 176.540 176.600 0.034 0.000 0.988 246 K CA -0.628 55.640 56.287 -0.033 0.000 0.915 246 K CB 2.012 34.470 32.500 -0.070 0.000 1.043 246 K HN -0.302 nan 8.250 nan 0.000 0.457 247 V N 1.725 121.649 119.914 0.017 0.000 2.435 247 V HA 0.189 4.262 4.120 -0.080 0.000 0.290 247 V C -0.070 176.017 176.094 -0.011 0.000 1.030 247 V CA -1.029 61.290 62.300 0.032 0.000 0.881 247 V CB 1.696 33.531 31.823 0.019 0.000 0.983 247 V HN 0.381 nan 8.190 nan 0.000 0.445 248 V N 6.122 126.014 119.914 -0.036 0.000 2.353 248 V HA 0.082 4.155 4.120 -0.080 0.000 0.264 248 V C 1.212 177.245 176.094 -0.101 0.000 1.049 248 V CA 0.126 62.314 62.300 -0.188 0.000 0.896 248 V CB 1.090 32.548 31.823 -0.609 0.000 1.025 248 V HN 0.860 nan 8.190 nan 0.000 0.475 249 V N 2.445 122.305 119.914 -0.090 0.000 2.515 249 V HA -0.129 3.944 4.120 -0.080 0.000 0.250 249 V C 1.726 177.791 176.094 -0.049 0.000 1.058 249 V CA 1.857 64.125 62.300 -0.054 0.000 1.064 249 V CB -0.711 31.085 31.823 -0.045 0.000 0.675 249 V HN 0.921 nan 8.190 nan 0.000 0.461 250 N N -0.391 118.267 118.700 -0.070 0.000 2.370 250 N HA 0.018 4.710 4.740 -0.080 0.000 0.198 250 N C 0.165 175.688 175.510 0.021 0.000 1.156 250 N CA -0.199 52.833 53.050 -0.031 0.000 0.839 250 N CB -0.196 38.274 38.487 -0.028 0.000 0.989 250 N HN 0.579 nan 8.380 nan 0.000 0.468 251 F N 2.378 122.198 119.950 -0.216 0.000 2.334 251 F HA 0.271 4.751 4.527 -0.079 0.000 0.365 251 F C -0.287 175.480 175.800 -0.055 0.000 1.124 251 F CA -2.164 55.727 58.000 -0.183 0.000 1.166 251 F CB 0.320 39.107 39.000 -0.355 0.000 1.355 251 F HN -0.169 nan 8.300 nan 0.000 0.532 252 D N 5.624 125.883 120.400 -0.236 0.000 2.455 252 D HA 0.115 4.707 4.640 -0.080 0.000 0.234 252 D C -1.494 174.573 176.300 -0.390 0.000 1.224 252 D CA 0.679 54.527 54.000 -0.254 0.000 0.999 252 D CB -0.489 40.246 40.800 -0.108 0.000 1.072 252 D HN 0.468 nan 8.370 nan 0.000 0.514 253 Y N 2.242 122.110 120.300 -0.721 0.000 2.609 253 Y HA 0.313 4.816 4.550 -0.078 0.000 0.336 253 Y C -1.935 173.745 175.900 -0.367 0.000 1.129 253 Y CA -1.942 55.764 58.100 -0.656 0.000 1.040 253 Y CB 1.789 39.469 38.460 -1.300 0.000 1.310 253 Y HN 0.102 nan 8.280 nan 0.000 0.460 254 P HA -0.122 nan 4.420 nan 0.000 0.217 254 P C -0.534 176.640 177.300 -0.210 0.000 1.148 254 P CA 1.485 64.376 63.100 -0.347 0.000 0.828 254 P CB 0.292 31.740 31.700 -0.420 0.000 0.783 255 N N -0.588 118.045 118.700 -0.111 0.000 2.448 255 N HA 0.098 4.791 4.740 -0.080 0.000 0.279 255 N C -0.110 175.471 175.510 0.119 0.000 1.025 255 N CA -0.138 52.822 53.050 -0.150 0.000 0.898 255 N CB 1.200 39.282 38.487 -0.674 0.000 1.303 255 N HN -0.056 nan 8.380 nan 0.000 0.495 256 Q N 0.941 120.805 119.800 0.107 0.000 2.320 256 Q HA 0.091 4.383 4.340 -0.080 0.000 0.201 256 Q C -0.460 175.716 176.000 0.294 0.000 0.910 256 Q CA 0.085 56.063 55.803 0.293 0.000 0.946 256 Q CB 0.464 29.273 28.738 0.118 0.000 1.062 256 Q HN 0.546 nan 8.270 nan 0.000 0.503 257 E N -0.043 120.306 120.200 0.247 0.000 2.413 257 E HA -0.126 4.177 4.350 -0.080 0.000 0.263 257 E C 0.157 176.937 176.600 0.300 0.000 1.015 257 E CA -0.041 56.520 56.400 0.267 0.000 0.916 257 E CB 0.370 30.276 29.700 0.343 0.000 0.947 257 E HN 0.155 nan 8.360 nan 0.000 0.440 258 Y N 3.572 123.930 120.300 0.098 0.000 2.069 258 Y HA -0.366 4.136 4.550 -0.080 0.000 0.278 258 Y C 1.451 177.381 175.900 0.050 0.000 1.175 258 Y CA 2.477 60.612 58.100 0.059 0.000 1.134 258 Y CB -0.053 38.401 38.460 -0.010 0.000 0.965 258 Y HN 0.672 nan 8.280 nan 0.000 0.498 259 D N -1.096 119.276 120.400 -0.046 0.000 2.158 259 D HA -0.228 4.364 4.640 -0.080 0.000 0.197 259 D C 1.919 177.974 176.300 -0.410 0.000 0.995 259 D CA 1.837 55.582 54.000 -0.425 0.000 0.846 259 D CB -0.528 39.766 40.800 -0.844 0.000 0.941 259 D HN 0.489 nan 8.370 nan 0.000 0.456 260 Y N -0.871 119.392 120.300 -0.061 0.000 2.314 260 Y HA -0.051 4.453 4.550 -0.077 0.000 0.293 260 Y C 2.017 177.904 175.900 -0.022 0.000 1.129 260 Y CA 0.337 58.543 58.100 0.177 0.000 1.201 260 Y CB -0.423 38.300 38.460 0.437 0.000 0.999 260 Y HN -0.043 nan 8.280 nan 0.000 0.541 261 F N 0.090 119.777 119.950 -0.439 0.000 2.102 261 F HA -0.208 4.274 4.527 -0.075 0.000 0.298 261 F C 2.609 178.045 175.800 -0.608 0.000 1.105 261 F CA 2.018 59.276 58.000 -1.236 0.000 1.239 261 F CB -1.022 37.263 39.000 -1.191 0.000 0.991 261 F HN 0.197 nan 8.300 nan 0.000 0.474 262 H N -0.511 118.076 119.070 -0.804 0.000 2.290 262 H HA -0.244 4.264 4.556 -0.080 0.000 0.298 262 H C 2.465 177.561 175.328 -0.387 0.000 1.087 262 H CA 1.677 57.274 56.048 -0.752 0.000 1.291 262 H CB -0.197 29.122 29.762 -0.739 0.000 1.369 262 H HN 0.400 nan 8.280 nan 0.000 0.492 263 M N -0.004 119.469 119.600 -0.212 0.000 2.106 263 M HA -0.273 4.159 4.480 -0.080 0.000 0.259 263 M C 2.093 178.371 176.300 -0.037 0.000 1.068 263 M CA 1.875 57.104 55.300 -0.119 0.000 1.100 263 M CB -0.329 32.309 32.600 0.064 0.000 1.351 263 M HN 0.393 nan 8.290 nan 0.000 0.404 264 Y N 0.346 120.567 120.300 -0.132 0.000 2.165 264 Y HA -0.250 4.253 4.550 -0.078 0.000 0.286 264 Y C 1.505 177.335 175.900 -0.116 0.000 1.155 264 Y CA 2.001 60.034 58.100 -0.112 0.000 1.164 264 Y CB -0.484 37.931 38.460 -0.074 0.000 0.978 264 Y HN 0.242 nan 8.280 nan 0.000 0.513 265 F N -0.716 119.180 119.950 -0.090 0.000 2.604 265 F HA -0.150 4.327 4.527 -0.083 0.000 0.298 265 F C 2.087 177.810 175.800 -0.128 0.000 1.131 265 F CA 0.981 58.911 58.000 -0.117 0.000 1.457 265 F CB -0.394 38.453 39.000 -0.255 0.000 1.095 265 F HN 0.143 nan 8.300 nan 0.000 0.574 266 M N -1.199 118.366 119.600 -0.059 0.000 2.276 266 M HA -0.059 4.373 4.480 -0.080 0.000 0.262 266 M C 2.089 178.429 176.300 0.067 0.000 1.098 266 M CA 1.237 56.488 55.300 -0.081 0.000 1.167 266 M CB -0.516 31.917 32.600 -0.278 0.000 1.337 266 M HN 0.038 nan 8.290 nan 0.000 0.446 267 L N 0.460 121.649 121.223 -0.058 0.000 2.275 267 L HA -0.146 4.146 4.340 -0.080 0.000 0.215 267 L C 2.558 179.327 176.870 -0.169 0.000 1.119 267 L CA 0.902 55.689 54.840 -0.088 0.000 0.790 267 L CB -0.713 41.272 42.059 -0.123 0.000 0.919 267 L HN 0.392 nan 8.230 nan 0.000 0.443 268 R N 0.121 120.459 120.500 -0.270 0.000 2.235 268 R HA -0.094 4.198 4.340 -0.080 0.000 0.213 268 R C 1.759 177.947 176.300 -0.186 0.000 1.059 268 R CA 1.525 57.435 56.100 -0.316 0.000 0.997 268 R CB -0.724 29.314 30.300 -0.437 0.000 0.884 268 R HN 0.340 nan 8.270 nan 0.000 0.462 269 T N -2.180 112.319 114.554 -0.092 0.000 3.081 269 T HA 0.224 4.526 4.350 -0.080 0.000 0.250 269 T C 0.662 175.224 174.700 -0.230 0.000 1.100 269 T CA -0.362 61.669 62.100 -0.115 0.000 1.038 269 T CB 0.185 69.083 68.868 0.051 0.000 0.962 269 T HN -0.022 nan 8.240 nan 0.000 0.516 270 V N 2.308 122.147 119.914 -0.125 0.000 2.614 270 V HA 0.296 4.369 4.120 -0.080 0.000 0.291 270 V C -0.247 175.795 176.094 -0.086 0.000 1.049 270 V CA -0.970 61.299 62.300 -0.051 0.000 1.038 270 V CB -0.059 31.779 31.823 0.023 0.000 0.980 270 V HN 0.370 nan 8.190 nan 0.000 0.481 271 Y N 2.465 122.882 120.300 0.194 0.000 2.301 271 Y HA 0.516 5.012 4.550 -0.091 0.000 0.325 271 Y C 0.418 176.428 175.900 0.183 0.000 1.203 271 Y CA -0.146 58.045 58.100 0.151 0.000 1.255 271 Y CB 1.327 39.851 38.460 0.107 0.000 1.232 271 Y HN 0.649 nan 8.280 nan 0.000 0.501 272 C N 3.522 123.014 119.300 0.320 0.000 2.701 272 C HA 0.307 4.720 4.460 -0.080 0.000 0.336 272 C C 0.676 175.765 174.990 0.165 0.000 1.123 272 C CA -0.920 58.258 59.018 0.268 0.000 1.326 272 C CB 0.672 28.650 27.740 0.397 0.000 1.833 272 C HN 0.928 nan 8.230 nan 0.000 0.473 273 N N 1.914 120.661 118.700 0.077 0.000 2.515 273 N HA -0.008 4.684 4.740 -0.080 0.000 0.185 273 N C 0.291 175.764 175.510 -0.062 0.000 1.109 273 N CA 0.470 53.525 53.050 0.010 0.000 0.903 273 N CB 0.178 38.656 38.487 -0.015 0.000 0.969 273 N HN 0.655 nan 8.380 nan 0.000 0.450 274 K N 0.927 121.259 120.400 -0.113 0.000 2.218 274 K HA 0.133 4.406 4.320 -0.080 0.000 0.276 274 K C -0.614 175.684 176.600 -0.503 0.000 1.022 274 K CA -0.055 56.010 56.287 -0.371 0.000 0.946 274 K CB 0.699 32.847 32.500 -0.587 0.000 1.000 274 K HN -0.165 nan 8.250 nan 0.000 0.468 275 T N 4.131 118.363 114.554 -0.536 0.000 2.799 275 T HA 0.415 4.718 4.350 -0.080 0.000 0.286 275 T C -0.710 173.626 174.700 -0.606 0.000 0.973 275 T CA -0.378 61.490 62.100 -0.388 0.000 1.035 275 T CB 0.227 68.981 68.868 -0.190 0.000 0.932 275 T HN 0.315 nan 8.240 nan 0.000 0.469 276 F N 1.785 121.701 119.950 -0.055 0.000 2.579 276 F HA 0.450 4.928 4.527 -0.081 0.000 0.324 276 F C -1.422 174.368 175.800 -0.017 0.000 1.058 276 F CA -2.351 55.621 58.000 -0.047 0.000 0.944 276 F CB 0.902 39.878 39.000 -0.040 0.000 1.245 276 F HN 0.374 nan 8.300 nan 0.000 0.477 277 P HA 0.019 nan 4.420 nan 0.000 0.216 277 P C -0.109 177.256 177.300 0.108 0.000 1.153 277 P CA 1.055 64.219 63.100 0.107 0.000 0.844 277 P CB 0.119 31.870 31.700 0.085 0.000 0.787 278 T N -6.369 108.262 114.554 0.128 0.000 2.906 278 T HA 0.330 4.633 4.350 -0.080 0.000 0.295 278 T C 0.925 175.677 174.700 0.087 0.000 1.075 278 T CA -0.507 61.653 62.100 0.100 0.000 1.005 278 T CB 1.288 70.211 68.868 0.092 0.000 1.136 278 T HN -0.307 nan 8.240 nan 0.000 0.498 279 T N 0.718 115.315 114.554 0.071 0.000 2.759 279 T HA -0.098 4.204 4.350 -0.080 0.000 0.269 279 T C 1.803 176.504 174.700 0.002 0.000 1.042 279 T CA 1.725 63.834 62.100 0.014 0.000 1.140 279 T CB -0.360 68.525 68.868 0.028 0.000 0.864 279 T HN 0.749 nan 8.240 nan 0.000 0.455 280 K N 1.058 121.555 120.400 0.162 0.000 2.032 280 K HA -0.094 4.178 4.320 -0.080 0.000 0.209 280 K C 2.497 179.165 176.600 0.113 0.000 1.048 280 K CA 1.375 57.833 56.287 0.285 0.000 0.927 280 K CB -0.349 32.321 32.500 0.283 0.000 0.712 280 K HN 0.287 nan 8.250 nan 0.000 0.441 281 A N 1.463 124.299 122.820 0.027 0.000 1.933 281 A HA -0.207 4.066 4.320 -0.080 0.000 0.218 281 A C 2.061 179.390 177.584 -0.424 0.000 1.175 281 A CA 1.798 53.804 52.037 -0.052 0.000 0.628 281 A CB -0.460 18.592 19.000 0.086 0.000 0.814 281 A HN 0.403 nan 8.150 nan 0.000 0.444 282 K N -0.343 119.695 120.400 -0.602 0.000 2.001 282 K HA -0.065 4.207 4.320 -0.080 0.000 0.208 282 K C 1.837 178.166 176.600 -0.451 0.000 1.048 282 K CA 1.521 57.184 56.287 -1.040 0.000 0.932 282 K CB -0.259 31.942 32.500 -0.497 0.000 0.715 282 K HN 0.221 nan 8.250 nan 0.000 0.437 283 V N 1.991 121.743 119.914 -0.271 0.000 2.407 283 V HA -0.259 3.813 4.120 -0.080 0.000 0.248 283 V C 2.365 178.472 176.094 0.022 0.000 1.055 283 V CA 1.518 63.711 62.300 -0.179 0.000 1.049 283 V CB -0.359 31.212 31.823 -0.419 0.000 0.662 283 V HN 0.336 nan 8.190 nan 0.000 0.455 284 L N -1.295 119.982 121.223 0.089 0.000 2.017 284 L HA -0.209 4.084 4.340 -0.080 0.000 0.208 284 L C 2.370 179.267 176.870 0.045 0.000 1.073 284 L CA 2.028 56.926 54.840 0.096 0.000 0.745 284 L CB -0.538 41.535 42.059 0.023 0.000 0.894 284 L HN 0.386 nan 8.230 nan 0.000 0.432 285 F N 0.378 120.243 119.950 -0.142 0.000 2.102 285 F HA -0.248 4.230 4.527 -0.082 0.000 0.298 285 F C 2.203 178.003 175.800 -0.001 0.000 1.105 285 F CA 1.585 59.546 58.000 -0.064 0.000 1.239 285 F CB -0.219 38.702 39.000 -0.133 0.000 0.991 285 F HN -0.117 nan 8.300 nan 0.000 0.474 286 L N -0.006 121.215 121.223 -0.004 0.000 2.017 286 L HA -0.253 4.039 4.340 -0.080 0.000 0.208 286 L C 2.671 179.498 176.870 -0.072 0.000 1.073 286 L CA 1.878 56.696 54.840 -0.037 0.000 0.745 286 L CB -0.953 41.123 42.059 0.028 0.000 0.894 286 L HN 0.305 nan 8.230 nan 0.000 0.432 287 Q N -0.244 119.527 119.800 -0.049 0.000 2.061 287 Q HA -0.291 4.001 4.340 -0.080 0.000 0.204 287 Q C 2.339 178.261 176.000 -0.130 0.000 0.984 287 Q CA 1.797 57.555 55.803 -0.075 0.000 0.846 287 Q CB -0.138 28.563 28.738 -0.062 0.000 0.902 287 Q HN 0.396 nan 8.270 nan 0.000 0.421 288 Q N 0.051 119.765 119.800 -0.143 0.000 2.050 288 Q HA -0.168 4.125 4.340 -0.080 0.000 0.202 288 Q C 2.153 178.128 176.000 -0.041 0.000 0.980 288 Q CA 1.890 57.632 55.803 -0.102 0.000 0.840 288 Q CB -0.400 28.282 28.738 -0.094 0.000 0.898 288 Q HN 0.381 nan 8.270 nan 0.000 0.424 289 S N -0.061 115.548 115.700 -0.152 0.000 2.370 289 S HA -0.129 4.293 4.470 -0.080 0.000 0.226 289 S C 2.071 176.736 174.600 0.108 0.000 1.033 289 S CA 1.275 59.433 58.200 -0.071 0.000 1.011 289 S CB -0.239 62.834 63.200 -0.211 0.000 0.852 289 S HN 0.434 nan 8.310 nan 0.000 0.457 290 I N -0.069 120.499 120.570 -0.003 0.000 2.202 290 I HA -0.098 4.025 4.170 -0.080 0.000 0.242 290 I C 1.990 178.172 176.117 0.108 0.000 1.091 290 I CA 1.132 62.337 61.300 -0.159 0.000 1.368 290 I CB -0.416 37.471 38.000 -0.188 0.000 1.058 290 I HN 0.274 nan 8.210 nan 0.000 0.410 291 F N 0.984 120.884 119.950 -0.084 0.000 2.134 291 F HA -0.159 4.319 4.527 -0.082 0.000 0.299 291 F C 2.698 178.493 175.800 -0.008 0.000 1.097 291 F CA 1.311 59.284 58.000 -0.046 0.000 1.264 291 F CB -0.763 38.225 39.000 -0.021 0.000 1.001 291 F HN -0.048 nan 8.300 nan 0.000 0.479 292 R N -0.457 120.167 120.500 0.208 0.000 2.083 292 R HA -0.241 4.052 4.340 -0.080 0.000 0.237 292 R C 2.395 178.750 176.300 0.092 0.000 1.137 292 R CA 1.884 58.060 56.100 0.127 0.000 0.951 292 R CB -0.886 29.482 30.300 0.112 0.000 0.851 292 R HN 0.280 nan 8.270 nan 0.000 0.434 293 F N 1.057 121.023 119.950 0.027 0.000 2.171 293 F HA -0.113 4.369 4.527 -0.075 0.000 0.300 293 F C 1.605 177.365 175.800 -0.067 0.000 1.090 293 F CA 1.362 59.375 58.000 0.021 0.000 1.293 293 F CB 0.025 39.100 39.000 0.125 0.000 1.013 293 F HN 0.018 nan 8.300 nan 0.000 0.486 294 L N -0.026 121.138 121.223 -0.098 0.000 2.591 294 L HA 0.042 4.335 4.340 -0.080 0.000 0.228 294 L C 0.256 176.962 176.870 -0.273 0.000 1.133 294 L CA 0.387 55.079 54.840 -0.247 0.000 0.880 294 L CB -0.691 41.273 42.059 -0.159 0.000 1.033 294 L HN 0.184 nan 8.230 nan 0.000 0.450 295 N N 0.308 118.914 118.700 -0.157 0.000 2.780 295 N HA -0.169 4.523 4.740 -0.080 0.000 0.248 295 N C -0.642 174.923 175.510 0.092 0.000 1.102 295 N CA 0.544 53.571 53.050 -0.039 0.000 0.697 295 N CB -1.137 37.302 38.487 -0.081 0.000 1.028 295 N HN 0.249 nan 8.380 nan 0.000 0.554 296 I N 0.178 120.760 120.570 0.021 0.000 2.377 296 I HA 0.402 4.525 4.170 -0.080 0.000 0.293 296 I C -1.660 174.539 176.117 0.136 0.000 0.987 296 I CA -1.905 59.382 61.300 -0.022 0.000 1.185 296 I CB 1.420 39.159 38.000 -0.436 0.000 1.341 296 I HN -0.118 nan 8.210 nan 0.000 0.455 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.203 63.100 0.171 0.000 0.800 297 P CB 0.000 31.765 31.700 0.108 0.000 0.726