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 3iln_1_A DATA FIRST_RESID 7 DATA SEQUENCE RLPHWELVWS DEFDYNGLPD PAKWDYDVGG HGWGNQELQY YTRARIENAR DATA SEQUENCE VGGGVLIIEA RRESYEGREY TSARLVTRGK ASWTYGRFEI RARLPSGRGT DATA SEQUENCE WPAIWMLPDR QTYGSAYWPD NGEIDIAEHV GFNPDVVHGT VHTKAYNHLL DATA SEQUENCE GTQRGGSIRV PTARTDFHVY AIEWTPEEIR WFVDDSLYYR FPNERLTNPE DATA SEQUENCE ADWRHWPFDQ PFHLIMNIAV GGTWGGQQGV DPEAFPAQLV VDYVRVYRWV DATA SEQUENCE E 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.280 176.300 -0.034 0.000 0.893 7 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 7 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 8 L N 1.858 123.069 121.223 -0.020 0.000 2.334 8 L HA 0.458 4.739 4.340 -0.098 0.000 0.277 8 L C -2.201 174.670 176.870 0.002 0.000 1.075 8 L CA -1.793 53.032 54.840 -0.025 0.000 0.804 8 L CB 0.784 42.808 42.059 -0.059 0.000 1.174 8 L HN 0.298 nan 8.230 nan 0.000 0.438 9 P HA 0.120 nan 4.420 nan 0.000 0.266 9 P C -1.176 175.788 177.300 -0.561 0.000 1.215 9 P CA 0.371 63.213 63.100 -0.430 0.000 0.763 9 P CB 0.223 31.857 31.700 -0.110 0.000 0.806 10 H N 0.793 119.117 119.070 -1.243 0.000 3.003 10 H HA 0.244 4.742 4.556 -0.096 0.000 0.327 10 H C -1.487 173.364 175.328 -0.794 0.000 1.353 10 H CA -1.010 54.565 56.048 -0.788 0.000 1.142 10 H CB 0.046 29.642 29.762 -0.277 0.000 1.864 10 H HN 0.247 nan 8.280 nan 0.000 0.529 11 W N 1.658 122.936 121.300 -0.036 0.000 2.356 11 W HA 0.288 4.887 4.660 -0.102 0.000 0.311 11 W C 0.718 177.317 176.519 0.134 0.000 1.328 11 W CA -0.016 57.364 57.345 0.058 0.000 1.251 11 W CB 0.589 30.019 29.460 -0.050 0.000 1.280 11 W HN 0.538 nan 8.180 nan 0.000 0.524 12 E N 3.455 123.811 120.200 0.260 0.000 2.175 12 E HA 0.239 4.530 4.350 -0.098 0.000 0.278 12 E C -0.994 175.780 176.600 0.289 0.000 0.969 12 E CA -1.156 55.392 56.400 0.246 0.000 0.796 12 E CB 1.064 30.752 29.700 -0.020 0.000 1.104 12 E HN 0.336 nan 8.360 nan 0.000 0.395 13 L N 5.739 127.048 121.223 0.143 0.000 2.455 13 L HA 0.032 4.314 4.340 -0.098 0.000 0.272 13 L C 0.480 177.282 176.870 -0.115 0.000 1.174 13 L CA 0.613 55.282 54.840 -0.284 0.000 0.869 13 L CB 1.348 43.228 42.059 -0.300 0.000 1.130 13 L HN 0.598 nan 8.230 nan 0.000 0.474 14 V N 1.995 121.840 119.914 -0.116 0.000 3.480 14 V HA 0.426 4.487 4.120 -0.098 0.000 0.263 14 V C -0.206 176.013 176.094 0.210 0.000 1.442 14 V CA -0.501 61.840 62.300 0.068 0.000 1.053 14 V CB -0.311 31.601 31.823 0.147 0.000 0.846 14 V HN 0.768 nan 8.190 nan 0.000 0.440 15 W N 0.862 122.095 121.300 -0.112 0.000 3.573 15 W HA 0.702 5.313 4.660 -0.083 0.000 0.306 15 W C -1.025 175.410 176.519 -0.140 0.000 1.227 15 W CA 0.505 57.837 57.345 -0.021 0.000 1.212 15 W CB 1.827 31.451 29.460 0.272 0.000 1.331 15 W HN 0.336 nan 8.180 nan 0.000 0.524 16 S N 3.600 118.916 115.700 -0.641 0.000 2.567 16 S HA 0.502 4.913 4.470 -0.098 0.000 0.270 16 S C -2.220 171.881 174.600 -0.832 0.000 1.152 16 S CA -0.850 57.037 58.200 -0.522 0.000 0.835 16 S CB 2.146 65.156 63.200 -0.317 0.000 1.115 16 S HN 0.427 nan 8.310 nan 0.000 0.459 17 D N 0.305 120.395 120.400 -0.516 0.000 2.620 17 D HA 0.379 4.960 4.640 -0.098 0.000 0.252 17 D C 0.008 176.021 176.300 -0.478 0.000 1.207 17 D CA -0.378 53.298 54.000 -0.540 0.000 0.884 17 D CB 1.841 42.334 40.800 -0.511 0.000 1.262 17 D HN 0.548 nan 8.370 nan 0.000 0.552 18 E N 2.686 122.710 120.200 -0.293 0.000 2.474 18 E HA 0.043 4.334 4.350 -0.098 0.000 0.195 18 E C 0.193 176.814 176.600 0.036 0.000 1.039 18 E CA -0.269 56.099 56.400 -0.053 0.000 0.881 18 E CB 0.087 29.761 29.700 -0.044 0.000 0.970 18 E HN 0.506 nan 8.360 nan 0.000 0.486 19 F N 1.759 121.728 119.950 0.032 0.000 3.004 19 F HA -0.206 4.262 4.527 -0.098 0.000 0.264 19 F C 0.375 176.004 175.800 -0.286 0.000 0.979 19 F CA 0.845 58.676 58.000 -0.281 0.000 0.896 19 F CB -2.007 36.856 39.000 -0.229 0.000 0.813 19 F HN 0.076 nan 8.300 nan 0.000 0.804 20 D N -1.306 119.090 120.400 -0.008 0.000 2.328 20 D HA 0.108 4.689 4.640 -0.098 0.000 0.221 20 D C 0.540 176.895 176.300 0.092 0.000 1.072 20 D CA 0.291 54.318 54.000 0.044 0.000 0.850 20 D CB -0.426 40.414 40.800 0.068 0.000 0.922 20 D HN 0.554 nan 8.370 nan 0.000 0.516 21 Y N -0.292 120.058 120.300 0.084 0.000 2.782 21 Y HA 0.668 5.159 4.550 -0.097 0.000 0.329 21 Y C -0.582 175.371 175.900 0.088 0.000 1.192 21 Y CA -1.677 56.468 58.100 0.074 0.000 1.216 21 Y CB 0.602 39.104 38.460 0.070 0.000 1.447 21 Y HN -0.356 nan 8.280 nan 0.000 0.616 22 N N -0.710 118.174 118.700 0.307 0.000 2.249 22 N HA 0.608 5.289 4.740 -0.098 0.000 0.296 22 N C -0.504 175.155 175.510 0.248 0.000 1.051 22 N CA -0.064 53.093 53.050 0.179 0.000 0.815 22 N CB 2.250 40.807 38.487 0.117 0.000 1.487 22 N HN 1.194 nan 8.380 nan 0.000 0.475 23 G N 0.421 109.333 108.800 0.186 0.000 2.341 23 G HA2 -0.122 3.780 3.960 -0.098 0.000 0.196 23 G HA3 -0.122 3.780 3.960 -0.098 0.000 0.196 23 G C -1.255 173.776 174.900 0.218 0.000 1.231 23 G CA -1.000 44.212 45.100 0.186 0.000 1.155 23 G HN 0.411 nan 8.290 nan 0.000 0.529 24 L N 2.301 123.667 121.223 0.238 0.000 2.452 24 L HA 0.382 4.664 4.340 -0.098 0.000 0.267 24 L C -1.687 175.417 176.870 0.390 0.000 1.188 24 L CA -1.486 53.518 54.840 0.273 0.000 0.821 24 L CB 0.676 42.892 42.059 0.262 0.000 1.102 24 L HN 0.298 nan 8.230 nan 0.000 0.470 25 P HA -0.112 nan 4.420 nan 0.000 0.260 25 P C -0.776 176.808 177.300 0.474 0.000 1.172 25 P CA 0.024 63.373 63.100 0.415 0.000 0.760 25 P CB 0.185 31.965 31.700 0.134 0.000 0.773 26 D N 5.746 126.464 120.400 0.530 0.000 2.554 26 D HA -0.073 4.508 4.640 -0.098 0.000 0.251 26 D C -1.409 175.058 176.300 0.278 0.000 1.213 26 D CA -1.123 52.993 54.000 0.194 0.000 0.900 26 D CB 0.257 41.045 40.800 -0.020 0.000 1.135 26 D HN 0.203 nan 8.370 nan 0.000 0.522 27 P HA -0.028 nan 4.420 nan 0.000 0.230 27 P C 0.659 178.018 177.300 0.098 0.000 1.158 27 P CA 0.827 64.026 63.100 0.165 0.000 0.769 27 P CB 0.223 32.008 31.700 0.141 0.000 0.807 28 A N -0.441 122.414 122.820 0.058 0.000 2.072 28 A HA -0.042 4.220 4.320 -0.098 0.000 0.216 28 A C 1.984 179.589 177.584 0.035 0.000 1.156 28 A CA 1.148 53.201 52.037 0.026 0.000 0.701 28 A CB -0.437 18.559 19.000 -0.008 0.000 0.816 28 A HN 0.121 nan 8.150 nan 0.000 0.458 29 K N -2.597 117.818 120.400 0.024 0.000 2.399 29 K HA 0.124 4.385 4.320 -0.098 0.000 0.196 29 K C -0.910 175.445 176.600 -0.408 0.000 1.103 29 K CA 0.099 56.347 56.287 -0.065 0.000 0.986 29 K CB 0.556 32.922 32.500 -0.223 0.000 0.952 29 K HN 0.540 nan 8.250 nan 0.000 0.541 30 W N 1.010 122.404 121.300 0.158 0.000 2.883 30 W HA 0.330 4.942 4.660 -0.079 0.000 0.335 30 W C -0.276 176.163 176.519 -0.133 0.000 1.083 30 W CA -0.800 56.559 57.345 0.022 0.000 1.233 30 W CB 1.268 30.741 29.460 0.023 0.000 1.412 30 W HN -0.188 nan 8.180 nan 0.000 0.490 31 D N 0.272 120.683 120.400 0.018 0.000 2.654 31 D HA 0.502 5.083 4.640 -0.098 0.000 0.255 31 D C -1.504 174.623 176.300 -0.289 0.000 1.101 31 D CA -0.864 53.087 54.000 -0.081 0.000 1.116 31 D CB 1.636 42.441 40.800 0.009 0.000 1.348 31 D HN 0.272 nan 8.370 nan 0.000 0.609 32 Y N -0.125 120.225 120.300 0.084 0.000 2.499 32 Y HA 0.323 4.816 4.550 -0.095 0.000 0.347 32 Y C -0.122 175.784 175.900 0.011 0.000 0.987 32 Y CA -0.993 57.130 58.100 0.038 0.000 1.044 32 Y CB 1.610 40.107 38.460 0.062 0.000 1.245 32 Y HN 0.021 nan 8.280 nan 0.000 0.461 33 D N 2.004 122.438 120.400 0.056 0.000 2.249 33 D HA 0.428 5.009 4.640 -0.098 0.000 0.246 33 D C -1.003 175.403 176.300 0.177 0.000 1.114 33 D CA 0.038 54.070 54.000 0.053 0.000 0.854 33 D CB 1.817 42.422 40.800 -0.325 0.000 1.132 33 D HN 0.179 nan 8.370 nan 0.000 0.461 34 V N 1.557 121.709 119.914 0.396 0.000 2.487 34 V HA 0.900 4.962 4.120 -0.098 0.000 0.298 34 V C 0.579 176.865 176.094 0.321 0.000 1.028 34 V CA -0.490 61.993 62.300 0.305 0.000 0.860 34 V CB 1.486 33.453 31.823 0.240 0.000 0.991 34 V HN 0.772 nan 8.190 nan 0.000 0.427 35 G N 2.828 111.554 108.800 -0.124 0.000 2.353 35 G HA2 0.463 4.364 3.960 -0.098 0.000 0.308 35 G HA3 0.463 4.364 3.960 -0.098 0.000 0.308 35 G C -0.189 174.380 174.900 -0.552 0.000 1.418 35 G CA -0.101 44.757 45.100 -0.403 0.000 0.966 35 G HN 1.133 nan 8.290 nan 0.000 0.638 36 G N -1.045 107.533 108.800 -0.370 0.000 4.543 36 G HA2 0.466 4.367 3.960 -0.098 0.000 0.286 36 G HA3 0.466 4.367 3.960 -0.098 0.000 0.286 36 G C 0.517 175.307 174.900 -0.184 0.000 1.112 36 G CA 0.713 45.748 45.100 -0.109 0.000 0.870 36 G HN 1.198 nan 8.290 nan 0.000 0.540 37 H N -2.014 116.862 119.070 -0.324 0.000 2.547 37 H HA 0.366 4.862 4.556 -0.099 0.000 0.266 37 H C 1.864 177.049 175.328 -0.239 0.000 0.988 37 H CA 0.323 56.197 56.048 -0.291 0.000 1.147 37 H CB 0.385 29.912 29.762 -0.392 0.000 1.365 37 H HN 0.396 nan 8.280 nan 0.000 0.589 38 G N -0.585 108.054 108.800 -0.268 0.000 2.238 38 G HA2 -0.290 3.611 3.960 -0.098 0.000 0.217 38 G HA3 -0.290 3.611 3.960 -0.098 0.000 0.217 38 G C 0.270 175.238 174.900 0.113 0.000 0.996 38 G CA -0.294 44.796 45.100 -0.016 0.000 0.632 38 G HN 0.454 nan 8.290 nan 0.000 0.503 39 W N -0.342 120.969 121.300 0.018 0.000 5.538 39 W HA -0.004 4.594 4.660 -0.102 0.000 0.377 39 W C 1.746 178.310 176.519 0.075 0.000 1.406 39 W CA 1.579 58.979 57.345 0.092 0.000 0.940 39 W CB -1.746 27.734 29.460 0.033 0.000 2.536 39 W HN 2.071 nan 8.180 nan 0.000 1.504 40 G N -1.050 107.860 108.800 0.183 0.000 2.155 40 G HA2 -0.410 3.492 3.960 -0.098 0.000 0.257 40 G HA3 -0.410 3.492 3.960 -0.098 0.000 0.257 40 G C 0.419 175.373 174.900 0.090 0.000 0.983 40 G CA 0.697 45.858 45.100 0.102 0.000 0.676 40 G HN 0.594 nan 8.290 nan 0.000 0.528 41 N N -0.236 118.542 118.700 0.130 0.000 2.081 41 N HA 0.238 4.920 4.740 -0.098 0.000 0.230 41 N C 0.822 176.416 175.510 0.139 0.000 1.351 41 N CA 0.087 53.225 53.050 0.148 0.000 0.840 41 N CB 0.381 39.020 38.487 0.252 0.000 1.189 41 N HN 0.435 nan 8.380 nan 0.000 0.503 42 Q N -0.250 119.614 119.800 0.106 0.000 2.494 42 Q HA -0.204 4.077 4.340 -0.098 0.000 0.266 42 Q C -1.062 174.987 176.000 0.083 0.000 1.053 42 Q CA 0.842 56.692 55.803 0.077 0.000 1.029 42 Q CB -2.161 26.612 28.738 0.058 0.000 1.423 42 Q HN 0.562 nan 8.270 nan 0.000 0.516 43 E N 0.451 120.715 120.200 0.108 0.000 2.404 43 E HA 0.132 4.424 4.350 -0.098 0.000 0.261 43 E C 1.035 177.656 176.600 0.034 0.000 1.074 43 E CA -0.013 56.434 56.400 0.078 0.000 0.917 43 E CB 0.488 30.229 29.700 0.068 0.000 0.965 43 E HN 0.258 nan 8.360 nan 0.000 0.433 44 L N 1.125 122.344 121.223 -0.006 0.000 2.554 44 L HA -0.003 4.278 4.340 -0.098 0.000 0.225 44 L C 1.072 177.971 176.870 0.048 0.000 1.104 44 L CA -0.131 54.726 54.840 0.029 0.000 0.866 44 L CB -0.142 41.933 42.059 0.027 0.000 1.047 44 L HN 0.530 nan 8.230 nan 0.000 0.468 45 Q N 0.394 120.154 119.800 -0.066 0.000 2.260 45 Q HA 0.013 4.295 4.340 -0.098 0.000 0.242 45 Q C -1.266 174.691 176.000 -0.071 0.000 0.932 45 Q CA -0.338 55.415 55.803 -0.084 0.000 0.891 45 Q CB 1.129 29.708 28.738 -0.265 0.000 1.222 45 Q HN 0.160 nan 8.270 nan 0.000 0.453 46 Y N 2.359 122.606 120.300 -0.088 0.000 2.385 46 Y HA 0.255 4.747 4.550 -0.096 0.000 0.341 46 Y C -1.154 174.708 175.900 -0.062 0.000 0.965 46 Y CA -0.965 57.129 58.100 -0.010 0.000 1.180 46 Y CB 0.464 38.992 38.460 0.113 0.000 1.139 46 Y HN 0.497 nan 8.280 nan 0.000 0.502 47 Y N 4.215 124.424 120.300 -0.151 0.000 2.537 47 Y HA 0.118 4.612 4.550 -0.094 0.000 0.339 47 Y C 1.011 176.860 175.900 -0.085 0.000 1.066 47 Y CA -0.495 57.516 58.100 -0.148 0.000 1.357 47 Y CB 0.098 38.391 38.460 -0.279 0.000 1.175 47 Y HN 0.614 nan 8.280 nan 0.000 0.525 48 T N 2.330 116.995 114.554 0.184 0.000 2.927 48 T HA 0.504 4.795 4.350 -0.098 0.000 0.281 48 T C -0.184 174.530 174.700 0.024 0.000 0.998 48 T CA -1.218 60.981 62.100 0.164 0.000 1.019 48 T CB 1.660 70.500 68.868 -0.047 0.000 1.061 48 T HN 0.628 nan 8.240 nan 0.000 0.518 49 R N 0.993 121.462 120.500 -0.052 0.000 2.346 49 R HA 0.500 4.782 4.340 -0.098 0.000 0.311 49 R C 0.519 176.450 176.300 -0.616 0.000 0.983 49 R CA 0.066 55.903 56.100 -0.439 0.000 0.880 49 R CB 0.563 30.780 30.300 -0.139 0.000 1.100 49 R HN 1.195 nan 8.270 nan 0.000 0.453 50 A N 3.783 125.762 122.820 -1.400 0.000 2.550 50 A HA -0.251 4.010 4.320 -0.098 0.000 0.298 50 A C 0.127 177.598 177.584 -0.188 0.000 1.485 50 A CA 1.464 53.152 52.037 -0.582 0.000 0.780 50 A CB -1.083 17.790 19.000 -0.212 0.000 1.045 50 A HN 0.834 nan 8.150 nan 0.000 0.423 51 R N -0.401 120.007 120.500 -0.154 0.000 2.265 51 R HA 0.550 4.831 4.340 -0.098 0.000 0.328 51 R C 1.055 177.366 176.300 0.019 0.000 0.969 51 R CA -0.649 55.434 56.100 -0.029 0.000 0.832 51 R CB 0.244 30.527 30.300 -0.028 0.000 1.139 51 R HN 0.407 nan 8.270 nan 0.000 0.457 52 I N 3.732 124.326 120.570 0.040 0.000 2.530 52 I HA -0.196 3.916 4.170 -0.098 0.000 0.257 52 I C 1.084 177.225 176.117 0.039 0.000 1.179 52 I CA 1.605 62.937 61.300 0.052 0.000 1.440 52 I CB 0.165 38.197 38.000 0.054 0.000 1.087 52 I HN 0.738 nan 8.210 nan 0.000 0.440 53 E N -0.009 120.210 120.200 0.032 0.000 2.204 53 E HA -0.153 4.139 4.350 -0.098 0.000 0.194 53 E C 1.593 178.208 176.600 0.025 0.000 0.989 53 E CA 1.394 57.810 56.400 0.027 0.000 0.824 53 E CB -0.170 29.544 29.700 0.024 0.000 0.756 53 E HN 0.645 nan 8.360 nan 0.000 0.477 54 N N -1.214 117.501 118.700 0.024 0.000 2.332 54 N HA 0.261 4.942 4.740 -0.098 0.000 0.190 54 N C -0.574 174.965 175.510 0.048 0.000 1.117 54 N CA 0.385 53.457 53.050 0.036 0.000 0.883 54 N CB 1.250 39.755 38.487 0.029 0.000 1.089 54 N HN -0.001 nan 8.380 nan 0.000 0.480 55 A N 1.562 124.421 122.820 0.065 0.000 2.599 55 A HA 0.491 4.752 4.320 -0.098 0.000 0.281 55 A C -0.934 176.691 177.584 0.069 0.000 1.137 55 A CA -0.718 51.361 52.037 0.070 0.000 0.767 55 A CB 0.512 19.633 19.000 0.203 0.000 1.266 55 A HN 0.241 nan 8.150 nan 0.000 0.420 56 R N 0.810 121.313 120.500 0.005 0.000 2.744 56 R HA 0.838 5.120 4.340 -0.098 0.000 0.279 56 R C -1.891 174.380 176.300 -0.049 0.000 0.977 56 R CA -0.697 55.412 56.100 0.016 0.000 0.906 56 R CB 1.960 32.270 30.300 0.016 0.000 1.197 56 R HN 0.233 nan 8.270 nan 0.000 0.463 57 V N 1.477 121.377 119.914 -0.023 0.000 2.495 57 V HA 0.867 4.928 4.120 -0.098 0.000 0.298 57 V C 0.093 176.133 176.094 -0.090 0.000 1.031 57 V CA -0.028 62.197 62.300 -0.126 0.000 0.871 57 V CB 1.450 33.123 31.823 -0.251 0.000 0.988 57 V HN 1.080 nan 8.190 nan 0.000 0.432 58 G N 1.962 110.702 108.800 -0.100 0.000 2.377 58 G HA2 0.574 4.475 3.960 -0.098 0.000 0.297 58 G HA3 0.574 4.475 3.960 -0.098 0.000 0.297 58 G C 0.245 175.122 174.900 -0.039 0.000 1.547 58 G CA 0.292 45.363 45.100 -0.048 0.000 0.833 58 G HN 1.572 nan 8.290 nan 0.000 0.583 59 G N -1.045 107.745 108.800 -0.016 0.000 2.225 59 G HA2 0.304 4.206 3.960 -0.098 0.000 0.267 59 G HA3 0.304 4.206 3.960 -0.098 0.000 0.267 59 G C 1.896 176.786 174.900 -0.017 0.000 1.024 59 G CA 1.427 46.523 45.100 -0.007 0.000 0.784 59 G HN 2.870 nan 8.290 nan 0.000 0.507 60 G N -3.196 105.589 108.800 -0.024 0.000 2.159 60 G HA2 0.109 4.011 3.960 -0.098 0.000 0.256 60 G HA3 0.109 4.011 3.960 -0.098 0.000 0.256 60 G C 0.890 175.779 174.900 -0.018 0.000 0.977 60 G CA 1.502 46.592 45.100 -0.018 0.000 0.652 60 G HN 2.406 nan 8.290 nan 0.000 0.531 61 V N -2.829 117.052 119.914 -0.055 0.000 3.160 61 V HA 0.916 4.977 4.120 -0.098 0.000 0.310 61 V C -0.055 175.858 176.094 -0.302 0.000 1.181 61 V CA -1.179 61.047 62.300 -0.124 0.000 1.047 61 V CB 2.051 33.828 31.823 -0.078 0.000 1.068 61 V HN 1.110 nan 8.190 nan 0.000 0.441 62 L N 2.084 122.884 121.223 -0.705 0.000 2.307 62 L HA 0.698 4.979 4.340 -0.098 0.000 0.282 62 L C -0.599 176.025 176.870 -0.410 0.000 1.051 62 L CA 0.001 54.365 54.840 -0.794 0.000 0.804 62 L CB 0.834 41.935 42.059 -1.597 0.000 1.197 62 L HN 0.673 nan 8.230 nan 0.000 0.431 63 I N 6.311 126.726 120.570 -0.258 0.000 2.355 63 I HA 0.349 4.460 4.170 -0.098 0.000 0.288 63 I C -0.460 175.576 176.117 -0.135 0.000 0.999 63 I CA -0.340 60.869 61.300 -0.152 0.000 1.163 63 I CB 1.415 39.367 38.000 -0.080 0.000 1.316 63 I HN 0.548 nan 8.210 nan 0.000 0.454 64 I N 6.232 126.726 120.570 -0.127 0.000 2.342 64 I HA 0.243 4.354 4.170 -0.098 0.000 0.291 64 I C 0.087 176.190 176.117 -0.024 0.000 1.010 64 I CA -0.091 61.165 61.300 -0.073 0.000 1.308 64 I CB 1.178 39.127 38.000 -0.086 0.000 1.400 64 I HN 0.605 nan 8.210 nan 0.000 0.488 65 E N 5.724 125.933 120.200 0.016 0.000 2.224 65 E HA 0.630 4.922 4.350 -0.098 0.000 0.265 65 E C -1.152 175.507 176.600 0.098 0.000 0.878 65 E CA -0.821 55.607 56.400 0.047 0.000 0.759 65 E CB 1.666 31.390 29.700 0.040 0.000 1.164 65 E HN 0.682 nan 8.360 nan 0.000 0.414 66 A N 4.959 127.873 122.820 0.156 0.000 2.320 66 A HA 0.516 4.777 4.320 -0.098 0.000 0.287 66 A C -0.367 177.435 177.584 0.363 0.000 1.181 66 A CA -0.348 51.848 52.037 0.265 0.000 0.831 66 A CB 0.448 19.684 19.000 0.394 0.000 1.102 66 A HN 0.685 nan 8.150 nan 0.000 0.513 67 R N 1.362 121.990 120.500 0.213 0.000 2.534 67 R HA 0.355 4.637 4.340 -0.098 0.000 0.301 67 R C -0.364 175.939 176.300 0.006 0.000 0.961 67 R CA -0.681 55.507 56.100 0.146 0.000 0.871 67 R CB 2.117 32.457 30.300 0.066 0.000 1.170 67 R HN 0.811 nan 8.270 nan 0.000 0.446 68 R N 3.364 123.804 120.500 -0.101 0.000 2.248 68 R HA 0.047 4.329 4.340 -0.098 0.000 0.337 68 R C -0.799 175.315 176.300 -0.309 0.000 1.085 68 R CA 0.227 56.041 56.100 -0.477 0.000 0.934 68 R CB 0.329 30.366 30.300 -0.438 0.000 1.034 68 R HN 0.772 nan 8.270 nan 0.000 0.465 69 E N 1.607 121.619 120.200 -0.313 0.000 2.380 69 E HA 0.146 4.437 4.350 -0.098 0.000 0.281 69 E C -1.466 175.064 176.600 -0.117 0.000 0.999 69 E CA -1.047 55.261 56.400 -0.154 0.000 0.800 69 E CB 1.014 30.689 29.700 -0.041 0.000 1.228 69 E HN 0.396 nan 8.360 nan 0.000 0.436 70 S N 2.107 117.758 115.700 -0.082 0.000 2.443 70 S HA 0.241 4.653 4.470 -0.098 0.000 0.284 70 S C -0.803 173.804 174.600 0.011 0.000 1.206 70 S CA -0.416 57.751 58.200 -0.055 0.000 1.074 70 S CB -0.422 62.735 63.200 -0.072 0.000 0.963 70 S HN 0.510 nan 8.310 nan 0.000 0.501 71 Y N 1.601 121.824 120.300 -0.129 0.000 2.362 71 Y HA 0.229 4.720 4.550 -0.098 0.000 0.326 71 Y C -0.157 175.584 175.900 -0.265 0.000 1.083 71 Y CA -0.565 57.429 58.100 -0.177 0.000 1.073 71 Y CB 1.006 39.378 38.460 -0.147 0.000 1.211 71 Y HN 0.744 nan 8.280 nan 0.000 0.433 72 E N 4.305 124.201 120.200 -0.507 0.000 2.199 72 E HA -0.272 4.020 4.350 -0.098 0.000 0.208 72 E C 1.066 177.589 176.600 -0.129 0.000 1.310 72 E CA 1.563 57.714 56.400 -0.415 0.000 0.709 72 E CB -1.357 27.872 29.700 -0.786 0.000 1.127 72 E HN 1.254 nan 8.360 nan 0.000 0.354 73 G N -0.596 108.158 108.800 -0.077 0.000 2.179 73 G HA2 -0.329 3.572 3.960 -0.098 0.000 0.260 73 G HA3 -0.329 3.572 3.960 -0.098 0.000 0.260 73 G C 0.263 175.186 174.900 0.038 0.000 0.977 73 G CA 0.594 45.690 45.100 -0.007 0.000 0.641 73 G HN 0.213 nan 8.290 nan 0.000 0.533 74 R N -0.125 120.414 120.500 0.065 0.000 2.732 74 R HA 0.602 4.884 4.340 -0.098 0.000 0.278 74 R C 0.733 177.049 176.300 0.028 0.000 0.976 74 R CA -0.837 55.323 56.100 0.101 0.000 0.963 74 R CB 1.233 31.664 30.300 0.218 0.000 1.150 74 R HN 0.334 nan 8.270 nan 0.000 0.478 75 E N 0.261 120.449 120.200 -0.019 0.000 2.472 75 E HA 0.097 4.388 4.350 -0.098 0.000 0.196 75 E C -0.660 175.614 176.600 -0.543 0.000 1.033 75 E CA 0.348 56.601 56.400 -0.244 0.000 0.886 75 E CB 0.467 30.013 29.700 -0.257 0.000 0.944 75 E HN 0.379 nan 8.360 nan 0.000 0.492 76 Y N -0.787 119.454 120.300 -0.098 0.000 2.553 76 Y HA 0.300 4.791 4.550 -0.098 0.000 0.347 76 Y C 0.158 176.002 175.900 -0.092 0.000 1.019 76 Y CA -1.074 56.923 58.100 -0.172 0.000 1.032 76 Y CB 2.034 40.317 38.460 -0.295 0.000 1.284 76 Y HN -0.195 nan 8.280 nan 0.000 0.466 77 T N -1.786 112.788 114.554 0.033 0.000 2.942 77 T HA 0.881 5.172 4.350 -0.098 0.000 0.289 77 T C -0.492 174.209 174.700 0.001 0.000 1.044 77 T CA -0.670 61.403 62.100 -0.046 0.000 1.023 77 T CB 2.087 70.800 68.868 -0.258 0.000 1.123 77 T HN 0.652 nan 8.240 nan 0.000 0.512 78 S N -0.951 114.763 115.700 0.022 0.000 2.694 78 S HA 0.744 5.155 4.470 -0.098 0.000 0.273 78 S C -1.908 172.836 174.600 0.240 0.000 1.180 78 S CA -0.322 57.954 58.200 0.127 0.000 0.864 78 S CB 0.755 64.036 63.200 0.136 0.000 1.198 78 S HN 1.554 nan 8.310 nan 0.000 0.499 79 A N 1.036 124.001 122.820 0.241 0.000 2.386 79 A HA 0.856 5.117 4.320 -0.098 0.000 0.311 79 A C -0.829 176.644 177.584 -0.185 0.000 1.068 79 A CA -0.584 51.528 52.037 0.125 0.000 0.743 79 A CB 1.472 20.535 19.000 0.104 0.000 1.258 79 A HN 0.702 nan 8.150 nan 0.000 0.429 80 R N 2.942 123.140 120.500 -0.504 0.000 2.407 80 R HA 0.515 4.796 4.340 -0.098 0.000 0.298 80 R C -1.639 174.462 176.300 -0.331 0.000 1.166 80 R CA -0.343 55.311 56.100 -0.743 0.000 1.006 80 R CB 0.413 29.761 30.300 -1.587 0.000 1.145 80 R HN 0.734 nan 8.270 nan 0.000 0.538 81 L N 5.499 126.600 121.223 -0.203 0.000 2.305 81 L HA 0.421 4.702 4.340 -0.098 0.000 0.281 81 L C -0.046 176.859 176.870 0.059 0.000 1.085 81 L CA -0.646 54.124 54.840 -0.117 0.000 0.813 81 L CB 1.490 43.422 42.059 -0.211 0.000 1.157 81 L HN 0.443 nan 8.230 nan 0.000 0.436 82 V N 0.028 120.013 119.914 0.117 0.000 3.001 82 V HA 0.522 4.584 4.120 -0.098 0.000 0.314 82 V C 0.440 176.605 176.094 0.118 0.000 1.099 82 V CA -0.302 62.065 62.300 0.111 0.000 0.989 82 V CB 1.766 33.554 31.823 -0.058 0.000 1.040 82 V HN 0.791 nan 8.190 nan 0.000 0.434 83 T N -1.043 113.492 114.554 -0.033 0.000 3.145 83 T HA 0.226 4.517 4.350 -0.098 0.000 0.255 83 T C 0.759 175.257 174.700 -0.336 0.000 1.039 83 T CA -0.044 61.884 62.100 -0.287 0.000 0.928 83 T CB -0.297 68.252 68.868 -0.532 0.000 1.029 83 T HN 0.906 nan 8.240 nan 0.000 0.554 84 R N 0.945 121.208 120.500 -0.395 0.000 2.538 84 R HA 0.335 4.616 4.340 -0.098 0.000 0.282 84 R C 1.477 177.541 176.300 -0.392 0.000 1.009 84 R CA 1.409 57.083 56.100 -0.711 0.000 1.063 84 R CB -0.501 29.178 30.300 -1.035 0.000 0.945 84 R HN 0.509 nan 8.270 nan 0.000 0.414 85 G N 3.468 112.062 108.800 -0.343 0.000 2.212 85 G HA2 -0.285 3.616 3.960 -0.098 0.000 0.266 85 G HA3 -0.285 3.616 3.960 -0.098 0.000 0.266 85 G C 0.599 175.382 174.900 -0.195 0.000 0.978 85 G CA 0.595 45.562 45.100 -0.222 0.000 0.632 85 G HN 0.625 nan 8.290 nan 0.000 0.537 86 K N -0.501 119.747 120.400 -0.252 0.000 2.353 86 K HA 0.665 4.927 4.320 -0.098 0.000 0.206 86 K C 0.837 177.244 176.600 -0.322 0.000 1.191 86 K CA 1.185 57.342 56.287 -0.218 0.000 0.897 86 K CB 0.495 32.884 32.500 -0.184 0.000 1.283 86 K HN 1.185 nan 8.250 nan 0.000 0.477 87 A N 1.504 123.972 122.820 -0.587 0.000 2.517 87 A HA 0.588 4.849 4.320 -0.098 0.000 0.297 87 A C -0.832 175.888 177.584 -1.440 0.000 1.050 87 A CA -0.461 50.984 52.037 -0.987 0.000 0.694 87 A CB 1.408 19.616 19.000 -1.320 0.000 1.277 87 A HN 0.190 nan 8.150 nan 0.000 0.400 88 S N 1.155 115.974 115.700 -1.468 0.000 2.618 88 S HA 0.938 5.349 4.470 -0.098 0.000 0.277 88 S C -1.280 172.674 174.600 -1.076 0.000 1.138 88 S CA -0.682 56.805 58.200 -1.188 0.000 0.844 88 S CB 1.390 64.363 63.200 -0.378 0.000 1.127 88 S HN 0.963 nan 8.310 nan 0.000 0.474 89 W N 0.060 121.485 121.300 0.208 0.000 3.107 89 W HA 0.479 5.124 4.660 -0.025 0.000 0.331 89 W C -1.285 175.366 176.519 0.220 0.000 1.204 89 W CA -0.815 56.671 57.345 0.235 0.000 1.184 89 W CB 2.032 31.738 29.460 0.410 0.000 1.421 89 W HN 0.664 nan 8.180 nan 0.000 0.544 90 T N 2.080 116.732 114.554 0.165 0.000 2.791 90 T HA 0.507 4.799 4.350 -0.098 0.000 0.288 90 T C -1.254 172.994 174.700 -0.753 0.000 0.999 90 T CA -0.067 61.789 62.100 -0.407 0.000 0.952 90 T CB 0.430 69.106 68.868 -0.320 0.000 0.938 90 T HN 0.210 nan 8.240 nan 0.000 0.444 91 Y N 0.259 119.663 120.300 -1.493 0.000 2.508 91 Y HA 0.139 4.636 4.550 -0.088 0.000 0.021 91 Y C 0.663 176.497 175.900 -0.109 0.000 1.704 91 Y CA 0.437 57.941 58.100 -0.993 0.000 1.418 91 Y CB -1.301 36.904 38.460 -0.425 0.000 2.063 91 Y HN 1.310 nan 8.280 nan 0.000 0.254 92 G N 0.326 109.329 108.800 0.337 0.000 2.361 92 G HA2 0.414 4.315 3.960 -0.098 0.000 0.305 92 G HA3 0.414 4.315 3.960 -0.098 0.000 0.305 92 G C -1.827 173.108 174.900 0.058 0.000 1.367 92 G CA -0.739 44.469 45.100 0.180 0.000 0.951 92 G HN 0.815 nan 8.290 nan 0.000 0.615 93 R N -0.236 120.042 120.500 -0.369 0.000 2.255 93 R HA 0.684 4.965 4.340 -0.098 0.000 0.326 93 R C -1.231 174.765 176.300 -0.508 0.000 0.986 93 R CA -0.651 55.081 56.100 -0.614 0.000 0.847 93 R CB 0.395 29.858 30.300 -1.395 0.000 1.111 93 R HN 0.285 nan 8.270 nan 0.000 0.452 94 F N 3.264 123.188 119.950 -0.043 0.000 2.426 94 F HA 0.344 4.807 4.527 -0.106 0.000 0.348 94 F C -0.068 175.791 175.800 0.099 0.000 1.124 94 F CA -0.650 57.360 58.000 0.017 0.000 1.008 94 F CB 1.841 40.852 39.000 0.018 0.000 1.139 94 F HN 0.380 nan 8.300 nan 0.000 0.452 95 E N 4.254 124.631 120.200 0.294 0.000 2.199 95 E HA 0.670 4.961 4.350 -0.098 0.000 0.269 95 E C -1.296 175.532 176.600 0.379 0.000 0.899 95 E CA -0.944 55.650 56.400 0.324 0.000 0.772 95 E CB 2.825 32.732 29.700 0.345 0.000 1.155 95 E HN 0.355 nan 8.360 nan 0.000 0.408 96 I N 2.114 122.884 120.570 0.333 0.000 2.476 96 I HA 0.209 4.321 4.170 -0.098 0.000 0.281 96 I C -0.373 175.836 176.117 0.154 0.000 1.040 96 I CA -0.346 61.129 61.300 0.293 0.000 1.094 96 I CB 1.597 39.813 38.000 0.361 0.000 1.219 96 I HN 0.332 nan 8.210 nan 0.000 0.450 97 R N 5.083 125.454 120.500 -0.215 0.000 2.210 97 R HA 0.817 5.099 4.340 -0.098 0.000 0.338 97 R C -0.812 175.516 176.300 0.046 0.000 1.062 97 R CA -0.089 55.833 56.100 -0.297 0.000 0.902 97 R CB 0.547 30.257 30.300 -0.983 0.000 1.050 97 R HN 0.779 nan 8.270 nan 0.000 0.461 98 A N 4.294 127.298 122.820 0.307 0.000 2.539 98 A HA 0.489 4.751 4.320 -0.098 0.000 0.296 98 A C -1.304 176.436 177.584 0.261 0.000 1.073 98 A CA -0.904 51.361 52.037 0.380 0.000 0.700 98 A CB 1.482 20.651 19.000 0.282 0.000 1.296 98 A HN 0.780 nan 8.150 nan 0.000 0.405 99 R N 1.789 122.215 120.500 -0.123 0.000 2.393 99 R HA 0.650 4.932 4.340 -0.098 0.000 0.310 99 R C -1.222 174.970 176.300 -0.181 0.000 0.968 99 R CA -0.534 55.363 56.100 -0.339 0.000 0.867 99 R CB 0.626 30.426 30.300 -0.834 0.000 1.124 99 R HN 0.717 nan 8.270 nan 0.000 0.450 100 L N 6.126 127.247 121.223 -0.169 0.000 2.375 100 L HA 0.447 4.728 4.340 -0.098 0.000 0.271 100 L C -1.776 174.954 176.870 -0.234 0.000 1.107 100 L CA -2.193 52.500 54.840 -0.245 0.000 0.806 100 L CB 1.244 43.013 42.059 -0.484 0.000 1.146 100 L HN 0.531 nan 8.230 nan 0.000 0.447 101 P HA 0.094 nan 4.420 nan 0.000 0.272 101 P C -0.779 176.453 177.300 -0.113 0.000 1.223 101 P CA -0.290 62.731 63.100 -0.132 0.000 0.784 101 P CB 1.171 32.815 31.700 -0.094 0.000 0.923 102 S N 0.051 115.682 115.700 -0.115 0.000 2.654 102 S HA 0.773 5.184 4.470 -0.098 0.000 0.283 102 S C 0.213 174.728 174.600 -0.142 0.000 1.180 102 S CA 0.140 58.289 58.200 -0.085 0.000 1.021 102 S CB 1.018 64.166 63.200 -0.087 0.000 1.018 102 S HN 0.917 nan 8.310 nan 0.000 0.532 103 G N 1.450 110.181 108.800 -0.115 0.000 2.801 103 G HA2 -0.009 3.892 3.960 -0.098 0.000 0.648 103 G HA3 -0.009 3.892 3.960 -0.098 0.000 0.648 103 G C -0.909 173.924 174.900 -0.111 0.000 1.415 103 G CA -1.126 43.874 45.100 -0.166 0.000 0.887 103 G HN 0.692 nan 8.290 nan 0.000 0.627 104 R N 1.038 121.507 120.500 -0.051 0.000 2.458 104 R HA 0.454 4.735 4.340 -0.098 0.000 0.303 104 R C 1.565 177.866 176.300 0.001 0.000 1.013 104 R CA 1.901 58.013 56.100 0.020 0.000 1.026 104 R CB 0.004 30.325 30.300 0.035 0.000 0.948 104 R HN 2.324 nan 8.270 nan 0.000 0.417 105 G N 2.450 111.263 108.800 0.021 0.000 2.218 105 G HA2 -0.284 3.617 3.960 -0.098 0.000 0.216 105 G HA3 -0.284 3.617 3.960 -0.098 0.000 0.216 105 G C 0.101 175.022 174.900 0.036 0.000 0.994 105 G CA 0.133 45.242 45.100 0.014 0.000 0.637 105 G HN 0.790 nan 8.290 nan 0.000 0.505 106 T N -2.519 112.025 114.554 -0.017 0.000 2.910 106 T HA 0.505 4.796 4.350 -0.098 0.000 0.293 106 T C -0.365 174.372 174.700 0.062 0.000 1.015 106 T CA 0.002 62.106 62.100 0.006 0.000 1.094 106 T CB 2.136 70.951 68.868 -0.088 0.000 0.968 106 T HN 1.135 nan 8.240 nan 0.000 0.521 107 W N 6.010 127.222 121.300 -0.148 0.000 1.851 107 W HA 0.370 4.973 4.660 -0.094 0.000 0.303 107 W C -3.047 173.387 176.519 -0.141 0.000 0.969 107 W CA -3.000 54.201 57.345 -0.239 0.000 1.537 107 W CB 0.691 29.983 29.460 -0.281 0.000 1.682 107 W HN 0.557 nan 8.180 nan 0.000 0.367 108 P HA 0.413 nan 4.420 nan 0.000 0.271 108 P C -0.561 176.729 177.300 -0.016 0.000 1.216 108 P CA 0.326 63.431 63.100 0.009 0.000 0.771 108 P CB 1.853 33.560 31.700 0.012 0.000 0.864 109 A N 3.974 126.755 122.820 -0.065 0.000 2.449 109 A HA 0.722 4.984 4.320 -0.098 0.000 0.302 109 A C -0.830 176.892 177.584 0.229 0.000 1.048 109 A CA -0.764 51.264 52.037 -0.015 0.000 0.708 109 A CB 1.085 19.847 19.000 -0.396 0.000 1.274 109 A HN 0.446 nan 8.150 nan 0.000 0.410 110 I N 3.786 124.536 120.570 0.299 0.000 2.411 110 I HA 0.582 4.693 4.170 -0.098 0.000 0.284 110 I C -0.559 175.872 176.117 0.523 0.000 1.012 110 I CA -0.206 61.322 61.300 0.380 0.000 1.119 110 I CB 1.020 39.172 38.000 0.254 0.000 1.261 110 I HN 0.853 nan 8.210 nan 0.000 0.448 111 W N 5.560 126.928 121.300 0.115 0.000 2.871 111 W HA 0.727 5.337 4.660 -0.083 0.000 0.416 111 W C -2.150 174.424 176.519 0.091 0.000 1.108 111 W CA -1.408 56.005 57.345 0.112 0.000 1.179 111 W CB 1.086 30.620 29.460 0.123 0.000 1.479 111 W HN 0.162 nan 8.180 nan 0.000 0.598 112 M N 1.627 121.317 119.600 0.151 0.000 2.433 112 M HA 0.603 5.025 4.480 -0.098 0.000 0.290 112 M C -1.260 175.081 176.300 0.069 0.000 1.173 112 M CA -0.724 54.555 55.300 -0.034 0.000 0.905 112 M CB 3.075 35.678 32.600 0.004 0.000 1.692 112 M HN 0.323 nan 8.290 nan 0.000 0.462 113 L N 2.853 123.881 121.223 -0.324 0.000 2.333 113 L HA 0.694 4.976 4.340 -0.098 0.000 0.263 113 L C -2.354 173.924 176.870 -0.986 0.000 1.014 113 L CA -1.960 52.641 54.840 -0.398 0.000 0.820 113 L CB 3.022 44.922 42.059 -0.266 0.000 1.352 113 L HN 0.359 nan 8.230 nan 0.000 0.421 114 P HA 0.082 nan 4.420 nan 0.000 0.276 114 P C -0.565 176.591 177.300 -0.240 0.000 1.230 114 P CA -0.195 62.178 63.100 -1.212 0.000 0.776 114 P CB 1.096 32.207 31.700 -0.982 0.000 0.888 115 D N 2.231 122.578 120.400 -0.088 0.000 2.158 115 D HA -0.140 4.441 4.640 -0.098 0.000 0.197 115 D C 0.689 177.034 176.300 0.074 0.000 0.995 115 D CA 1.650 55.712 54.000 0.104 0.000 0.846 115 D CB 0.225 41.045 40.800 0.034 0.000 0.941 115 D HN 0.487 nan 8.370 nan 0.000 0.456 116 R N -0.480 120.054 120.500 0.057 0.000 2.808 116 R HA 0.341 4.623 4.340 -0.098 0.000 0.272 116 R C -0.683 175.689 176.300 0.119 0.000 0.995 116 R CA -0.840 55.292 56.100 0.053 0.000 0.917 116 R CB 1.149 31.426 30.300 -0.039 0.000 1.217 116 R HN -0.127 nan 8.270 nan 0.000 0.471 117 Q N 0.476 120.354 119.800 0.129 0.000 2.553 117 Q HA 0.188 4.469 4.340 -0.098 0.000 0.221 117 Q C -0.457 175.465 176.000 -0.130 0.000 1.219 117 Q CA 0.081 55.925 55.803 0.068 0.000 0.955 117 Q CB 1.131 29.953 28.738 0.140 0.000 1.399 117 Q HN 0.555 nan 8.270 nan 0.000 0.551 118 T N 1.500 115.882 114.554 -0.288 0.000 2.851 118 T HA 0.010 4.301 4.350 -0.098 0.000 0.262 118 T C -0.355 173.931 174.700 -0.689 0.000 1.043 118 T CA 0.950 62.727 62.100 -0.539 0.000 1.140 118 T CB -0.134 68.226 68.868 -0.846 0.000 0.872 118 T HN 0.584 nan 8.240 nan 0.000 0.446 119 Y N 1.231 121.315 120.300 -0.361 0.000 2.335 119 Y HA 0.591 5.087 4.550 -0.090 0.000 0.339 119 Y C 0.970 176.456 175.900 -0.690 0.000 0.987 119 Y CA -1.343 56.296 58.100 -0.768 0.000 1.140 119 Y CB 0.957 38.716 38.460 -1.169 0.000 1.173 119 Y HN 0.074 nan 8.280 nan 0.000 0.486 120 G N 0.383 108.894 108.800 -0.481 0.000 2.537 120 G HA2 0.358 4.260 3.960 -0.098 0.000 0.273 120 G HA3 0.358 4.260 3.960 -0.098 0.000 0.273 120 G C 0.212 174.988 174.900 -0.206 0.000 1.189 120 G CA -0.613 44.337 45.100 -0.249 0.000 0.881 120 G HN 0.683 nan 8.290 nan 0.000 0.535 121 S N -1.387 114.301 115.700 -0.020 0.000 2.664 121 S HA 0.651 5.062 4.470 -0.098 0.000 0.245 121 S C 0.348 174.965 174.600 0.028 0.000 1.019 121 S CA 0.207 58.403 58.200 -0.007 0.000 0.996 121 S CB 0.271 63.485 63.200 0.022 0.000 0.878 121 S HN 1.182 nan 8.310 nan 0.000 0.493 122 A N 0.452 123.295 122.820 0.039 0.000 2.532 122 A HA 0.725 4.987 4.320 -0.098 0.000 0.290 122 A C -0.029 177.631 177.584 0.127 0.000 1.143 122 A CA -0.781 51.315 52.037 0.098 0.000 0.728 122 A CB 0.353 19.426 19.000 0.121 0.000 1.317 122 A HN 0.203 nan 8.150 nan 0.000 0.414 123 Y N -0.171 120.173 120.300 0.075 0.000 2.130 123 Y HA 0.178 4.667 4.550 -0.102 0.000 0.287 123 Y C 0.469 176.472 175.900 0.171 0.000 1.124 123 Y CA 1.539 59.693 58.100 0.089 0.000 1.118 123 Y CB -0.091 38.431 38.460 0.103 0.000 0.994 123 Y HN 0.632 nan 8.280 nan 0.000 0.497 124 W N 2.483 123.746 121.300 -0.061 0.000 2.736 124 W HA 0.403 5.001 4.660 -0.103 0.000 0.335 124 W C -1.999 174.518 176.519 -0.003 0.000 1.059 124 W CA -2.246 55.033 57.345 -0.110 0.000 1.226 124 W CB 1.472 30.910 29.460 -0.035 0.000 1.416 124 W HN -0.095 nan 8.180 nan 0.000 0.505 125 P HA 0.042 nan 4.420 nan 0.000 0.255 125 P C 0.430 177.362 177.300 -0.613 0.000 1.248 125 P CA 0.642 62.814 63.100 -1.547 0.000 0.807 125 P CB 0.532 31.039 31.700 -1.988 0.000 1.150 126 D N 0.744 120.997 120.400 -0.245 0.000 2.172 126 D HA -0.172 4.410 4.640 -0.098 0.000 0.196 126 D C 1.414 177.745 176.300 0.052 0.000 0.999 126 D CA 1.246 55.280 54.000 0.056 0.000 0.856 126 D CB -0.511 40.344 40.800 0.091 0.000 0.934 126 D HN 0.300 nan 8.370 nan 0.000 0.453 127 N N -0.229 118.401 118.700 -0.115 0.000 2.236 127 N HA 0.228 4.909 4.740 -0.098 0.000 0.196 127 N C 0.727 176.164 175.510 -0.122 0.000 1.114 127 N CA 0.611 53.619 53.050 -0.070 0.000 0.859 127 N CB 1.317 39.704 38.487 -0.167 0.000 0.982 127 N HN 0.188 nan 8.380 nan 0.000 0.493 128 G N 1.691 110.387 108.800 -0.174 0.000 2.707 128 G HA2 -0.188 3.714 3.960 -0.098 0.000 0.686 128 G HA3 -0.188 3.714 3.960 -0.098 0.000 0.686 128 G C -1.038 174.124 174.900 0.436 0.000 1.315 128 G CA -0.707 44.418 45.100 0.042 0.000 0.832 128 G HN 0.253 nan 8.290 nan 0.000 0.573 129 E N -0.629 120.002 120.200 0.717 0.000 2.311 129 E HA 0.505 4.797 4.350 -0.098 0.000 0.281 129 E C -0.794 176.108 176.600 0.503 0.000 0.905 129 E CA -0.924 55.914 56.400 0.731 0.000 0.778 129 E CB 1.240 31.448 29.700 0.846 0.000 1.240 129 E HN 0.677 nan 8.360 nan 0.000 0.410 130 I N 3.719 124.450 120.570 0.268 0.000 2.330 130 I HA 0.268 4.379 4.170 -0.098 0.000 0.286 130 I C -0.648 175.625 176.117 0.260 0.000 1.025 130 I CA -0.801 60.470 61.300 -0.048 0.000 1.197 130 I CB 1.140 38.770 38.000 -0.618 0.000 1.358 130 I HN 0.303 nan 8.210 nan 0.000 0.467 131 D N 7.449 128.081 120.400 0.386 0.000 2.380 131 D HA 0.270 4.851 4.640 -0.098 0.000 0.230 131 D C 1.167 177.798 176.300 0.552 0.000 1.154 131 D CA -0.044 54.228 54.000 0.453 0.000 0.859 131 D CB 1.982 43.001 40.800 0.364 0.000 1.045 131 D HN 0.472 nan 8.370 nan 0.000 0.495 132 I N 0.742 121.596 120.570 0.473 0.000 2.333 132 I HA -0.048 4.064 4.170 -0.098 0.000 0.246 132 I C 0.941 177.387 176.117 0.548 0.000 1.106 132 I CA 0.727 62.315 61.300 0.479 0.000 1.411 132 I CB 0.219 38.413 38.000 0.323 0.000 1.082 132 I HN 0.272 nan 8.210 nan 0.000 0.420 133 A N 0.995 124.040 122.820 0.376 0.000 2.480 133 A HA 0.577 4.838 4.320 -0.098 0.000 0.289 133 A C -0.852 176.840 177.584 0.180 0.000 1.044 133 A CA -0.488 51.676 52.037 0.213 0.000 0.761 133 A CB 1.007 19.919 19.000 -0.146 0.000 1.289 133 A HN 0.130 nan 8.150 nan 0.000 0.401 134 E N 0.804 121.164 120.200 0.267 0.000 2.248 134 E HA 0.533 4.825 4.350 -0.098 0.000 0.267 134 E C -1.496 175.302 176.600 0.331 0.000 0.877 134 E CA -0.579 56.028 56.400 0.346 0.000 0.759 134 E CB 2.393 32.455 29.700 0.604 0.000 1.182 134 E HN 0.780 nan 8.360 nan 0.000 0.418 135 H N 0.717 119.807 119.070 0.033 0.000 2.865 135 H HA 0.473 4.970 4.556 -0.098 0.000 0.362 135 H C -1.525 173.586 175.328 -0.361 0.000 1.114 135 H CA -0.861 55.112 56.048 -0.125 0.000 1.208 135 H CB 1.262 30.948 29.762 -0.126 0.000 1.727 135 H HN 0.246 nan 8.280 nan 0.000 0.534 136 V N 3.232 122.497 119.914 -1.082 0.000 2.495 136 V HA 0.527 4.589 4.120 -0.098 0.000 0.298 136 V C 1.212 176.744 176.094 -0.936 0.000 1.031 136 V CA 0.045 61.718 62.300 -1.044 0.000 0.871 136 V CB 1.283 32.215 31.823 -1.485 0.000 0.988 136 V HN 1.015 nan 8.190 nan 0.000 0.432 137 G N 3.477 112.023 108.800 -0.423 0.000 2.450 137 G HA2 -0.240 3.661 3.960 -0.098 0.000 0.220 137 G HA3 -0.240 3.661 3.960 -0.098 0.000 0.220 137 G C 0.962 175.737 174.900 -0.208 0.000 1.130 137 G CA 1.405 46.376 45.100 -0.215 0.000 0.760 137 G HN 1.138 nan 8.290 nan 0.000 0.557 138 F N 0.238 120.037 119.950 -0.252 0.000 2.699 138 F HA 0.269 4.737 4.527 -0.098 0.000 0.298 138 F C 0.691 176.393 175.800 -0.163 0.000 1.154 138 F CA 0.275 58.168 58.000 -0.178 0.000 1.457 138 F CB -0.094 38.808 39.000 -0.163 0.000 1.106 138 F HN 0.101 nan 8.300 nan 0.000 0.585 139 N N 2.170 120.338 118.700 -0.887 0.000 2.791 139 N HA 0.295 4.976 4.740 -0.098 0.000 0.265 139 N C -3.025 172.202 175.510 -0.472 0.000 1.580 139 N CA -2.672 50.005 53.050 -0.622 0.000 0.809 139 N CB 0.545 38.597 38.487 -0.725 0.000 1.178 139 N HN -0.084 nan 8.380 nan 0.000 0.499 140 P HA 0.164 nan 4.420 nan 0.000 0.266 140 P C -0.488 176.826 177.300 0.024 0.000 1.195 140 P CA 0.635 63.701 63.100 -0.057 0.000 0.768 140 P CB 0.770 32.457 31.700 -0.021 0.000 0.838 141 D N -1.034 119.525 120.400 0.264 0.000 2.704 141 D HA -0.117 4.464 4.640 -0.098 0.000 0.186 141 D C -0.161 176.149 176.300 0.016 0.000 0.957 141 D CA 0.757 54.802 54.000 0.075 0.000 1.011 141 D CB -1.489 39.303 40.800 -0.014 0.000 1.064 141 D HN 0.190 nan 8.370 nan 0.000 0.453 142 V N 1.767 121.676 119.914 -0.007 0.000 2.364 142 V HA 0.439 4.501 4.120 -0.098 0.000 0.272 142 V C 0.636 176.682 176.094 -0.081 0.000 1.036 142 V CA -0.585 61.643 62.300 -0.119 0.000 0.880 142 V CB 1.878 33.594 31.823 -0.178 0.000 0.991 142 V HN -0.060 nan 8.190 nan 0.000 0.460 143 V N 5.107 124.916 119.914 -0.176 0.000 2.483 143 V HA 0.450 4.512 4.120 -0.098 0.000 0.295 143 V C -0.487 175.471 176.094 -0.227 0.000 1.035 143 V CA -0.697 61.545 62.300 -0.098 0.000 0.896 143 V CB 1.560 33.338 31.823 -0.075 0.000 0.986 143 V HN 0.905 nan 8.190 nan 0.000 0.447 144 H N 1.636 120.769 119.070 0.105 0.000 2.469 144 H HA 0.700 5.197 4.556 -0.098 0.000 0.342 144 H C 0.418 175.860 175.328 0.190 0.000 1.115 144 H CA 0.029 56.150 56.048 0.121 0.000 1.204 144 H CB 1.825 31.654 29.762 0.111 0.000 1.492 144 H HN 0.877 nan 8.280 nan 0.000 0.499 145 G N 1.547 110.439 108.800 0.154 0.000 2.470 145 G HA2 0.557 4.458 3.960 -0.098 0.000 0.320 145 G HA3 0.557 4.458 3.960 -0.098 0.000 0.320 145 G C -0.964 173.461 174.900 -0.793 0.000 1.245 145 G CA -0.532 44.361 45.100 -0.346 0.000 0.935 145 G HN 0.577 nan 8.290 nan 0.000 0.476 146 T N 0.102 114.410 114.554 -0.410 0.000 2.932 146 T HA 0.565 4.856 4.350 -0.098 0.000 0.318 146 T C -0.357 174.252 174.700 -0.151 0.000 1.265 146 T CA -0.581 61.272 62.100 -0.412 0.000 1.036 146 T CB 1.744 70.472 68.868 -0.234 0.000 1.209 146 T HN 0.957 nan 8.240 nan 0.000 0.484 147 V N 0.174 119.887 119.914 -0.336 0.000 2.628 147 V HA 0.765 4.827 4.120 -0.098 0.000 0.306 147 V C -1.121 174.780 176.094 -0.322 0.000 1.045 147 V CA -0.942 61.203 62.300 -0.258 0.000 0.905 147 V CB 1.255 32.726 31.823 -0.587 0.000 0.997 147 V HN 0.953 nan 8.190 nan 0.000 0.436 148 H N 1.880 121.033 119.070 0.139 0.000 2.505 148 H HA 0.791 5.288 4.556 -0.099 0.000 0.338 148 H C 0.310 175.629 175.328 -0.014 0.000 1.057 148 H CA 0.199 56.297 56.048 0.083 0.000 1.202 148 H CB 1.953 31.861 29.762 0.244 0.000 1.466 148 H HN 1.121 nan 8.280 nan 0.000 0.499 149 T N -0.949 113.580 114.554 -0.042 0.000 2.838 149 T HA 0.230 4.522 4.350 -0.098 0.000 0.292 149 T C 1.047 175.552 174.700 -0.323 0.000 1.113 149 T CA -1.091 60.901 62.100 -0.180 0.000 1.008 149 T CB 1.941 70.775 68.868 -0.056 0.000 1.259 149 T HN 0.384 nan 8.240 nan 0.000 0.520 150 K N 0.796 120.987 120.400 -0.349 0.000 2.113 150 K HA 0.071 4.332 4.320 -0.098 0.000 0.208 150 K C 2.041 178.374 176.600 -0.444 0.000 1.047 150 K CA 2.192 58.261 56.287 -0.363 0.000 0.928 150 K CB -1.029 31.291 32.500 -0.299 0.000 0.716 150 K HN 0.735 nan 8.250 nan 0.000 0.446 151 A N -1.293 121.148 122.820 -0.631 0.000 2.095 151 A HA 0.123 4.384 4.320 -0.098 0.000 0.212 151 A C -0.206 176.970 177.584 -0.679 0.000 1.162 151 A CA 0.281 51.851 52.037 -0.778 0.000 0.753 151 A CB -0.033 18.238 19.000 -1.215 0.000 0.840 151 A HN 0.237 nan 8.150 nan 0.000 0.468 152 Y N 1.611 121.848 120.300 -0.104 0.000 2.646 152 Y HA 0.407 4.897 4.550 -0.099 0.000 0.334 152 Y C -0.119 175.711 175.900 -0.118 0.000 1.004 152 Y CA -1.940 56.121 58.100 -0.066 0.000 1.301 152 Y CB 0.527 38.988 38.460 0.002 0.000 1.093 152 Y HN 0.456 nan 8.280 nan 0.000 0.530 153 N N -0.227 118.494 118.700 0.035 0.000 2.610 153 N HA 0.121 4.802 4.740 -0.098 0.000 0.264 153 N C 0.193 175.817 175.510 0.190 0.000 1.348 153 N CA -0.779 52.339 53.050 0.113 0.000 0.819 153 N CB 0.967 39.334 38.487 -0.200 0.000 1.521 153 N HN 0.562 nan 8.380 nan 0.000 0.497 154 H N -0.514 118.861 119.070 0.508 0.000 2.521 154 H HA 0.054 4.551 4.556 -0.098 0.000 0.286 154 H C 1.415 176.859 175.328 0.194 0.000 1.034 154 H CA 0.769 56.990 56.048 0.288 0.000 1.278 154 H CB 0.054 29.985 29.762 0.282 0.000 1.386 154 H HN 0.395 nan 8.280 nan 0.000 0.567 155 L N -0.285 121.006 121.223 0.112 0.000 2.095 155 L HA 0.019 4.300 4.340 -0.098 0.000 0.204 155 L C 1.481 178.410 176.870 0.099 0.000 1.080 155 L CA 0.951 55.885 54.840 0.157 0.000 0.759 155 L CB -0.377 41.756 42.059 0.123 0.000 0.914 155 L HN 0.315 nan 8.230 nan 0.000 0.439 156 L N -0.291 120.964 121.223 0.053 0.000 2.599 156 L HA 0.277 4.559 4.340 -0.098 0.000 0.230 156 L C 1.755 178.655 176.870 0.051 0.000 1.141 156 L CA 0.913 55.773 54.840 0.034 0.000 0.877 156 L CB -1.276 40.781 42.059 -0.004 0.000 1.009 156 L HN 0.413 nan 8.230 nan 0.000 0.447 157 G N -0.601 108.245 108.800 0.077 0.000 2.175 157 G HA2 -0.374 3.528 3.960 -0.098 0.000 0.265 157 G HA3 -0.374 3.528 3.960 -0.098 0.000 0.265 157 G C 0.981 175.910 174.900 0.048 0.000 0.979 157 G CA 0.879 46.014 45.100 0.060 0.000 0.663 157 G HN 0.417 nan 8.290 nan 0.000 0.533 158 T N -1.083 113.513 114.554 0.070 0.000 3.223 158 T HA 0.446 4.737 4.350 -0.098 0.000 0.259 158 T C 0.974 175.745 174.700 0.117 0.000 1.015 158 T CA 0.596 62.761 62.100 0.109 0.000 0.908 158 T CB 0.309 69.272 68.868 0.158 0.000 1.054 158 T HN 0.811 nan 8.240 nan 0.000 0.567 159 Q N 1.597 121.409 119.800 0.020 0.000 2.421 159 Q HA 0.191 4.472 4.340 -0.098 0.000 0.255 159 Q C -0.715 175.170 176.000 -0.191 0.000 1.013 159 Q CA -0.202 55.526 55.803 -0.126 0.000 0.895 159 Q CB 0.839 29.405 28.738 -0.287 0.000 1.271 159 Q HN 0.288 nan 8.270 nan 0.000 0.460 160 R N 0.908 121.234 120.500 -0.291 0.000 2.360 160 R HA 0.739 5.020 4.340 -0.098 0.000 0.318 160 R C -0.357 175.637 176.300 -0.509 0.000 0.950 160 R CA -0.290 55.648 56.100 -0.268 0.000 0.837 160 R CB 1.704 31.918 30.300 -0.143 0.000 1.165 160 R HN 0.961 nan 8.270 nan 0.000 0.458 161 G N 0.300 108.602 108.800 -0.830 0.000 2.559 161 G HA2 0.595 4.497 3.960 -0.098 0.000 0.291 161 G HA3 0.595 4.497 3.960 -0.098 0.000 0.291 161 G C -1.268 172.710 174.900 -1.537 0.000 1.424 161 G CA -0.396 43.829 45.100 -1.460 0.000 0.786 161 G HN 0.615 nan 8.290 nan 0.000 0.485 162 G N -1.108 106.869 108.800 -1.371 0.000 3.015 162 G HA2 0.910 4.811 3.960 -0.098 0.000 0.281 162 G HA3 0.910 4.811 3.960 -0.098 0.000 0.281 162 G C -0.375 174.450 174.900 -0.124 0.000 1.386 162 G CA 0.324 45.094 45.100 -0.551 0.000 0.959 162 G HN 1.776 nan 8.290 nan 0.000 0.522 163 S N -1.707 113.988 115.700 -0.008 0.000 2.651 163 S HA 0.816 5.228 4.470 -0.098 0.000 0.279 163 S C -1.170 173.301 174.600 -0.215 0.000 1.148 163 S CA -0.767 57.304 58.200 -0.215 0.000 0.837 163 S CB 1.991 64.864 63.200 -0.545 0.000 1.138 163 S HN 1.244 nan 8.310 nan 0.000 0.478 164 I N 0.493 120.783 120.570 -0.466 0.000 2.680 164 I HA 0.447 4.558 4.170 -0.098 0.000 0.291 164 I C -0.909 175.028 176.117 -0.299 0.000 1.244 164 I CA -0.632 60.442 61.300 -0.377 0.000 1.042 164 I CB 1.941 39.592 38.000 -0.581 0.000 1.277 164 I HN 0.933 nan 8.210 nan 0.000 0.423 165 R N 6.340 126.727 120.500 -0.188 0.000 2.347 165 R HA 0.485 4.767 4.340 -0.098 0.000 0.304 165 R C -1.467 174.744 176.300 -0.148 0.000 1.072 165 R CA -0.210 55.802 56.100 -0.147 0.000 0.980 165 R CB 0.931 31.170 30.300 -0.102 0.000 0.986 165 R HN 0.479 nan 8.270 nan 0.000 0.448 166 V N 8.885 128.703 119.914 -0.160 0.000 2.250 166 V HA 0.209 4.270 4.120 -0.098 0.000 0.268 166 V C -1.701 174.287 176.094 -0.176 0.000 1.043 166 V CA -1.573 60.587 62.300 -0.232 0.000 0.814 166 V CB 1.210 32.822 31.823 -0.353 0.000 1.072 166 V HN 0.823 nan 8.190 nan 0.000 0.451 167 P HA -0.162 nan 4.420 nan 0.000 0.218 167 P C 1.211 178.492 177.300 -0.030 0.000 1.152 167 P CA 1.686 64.754 63.100 -0.052 0.000 0.857 167 P CB 0.089 31.773 31.700 -0.026 0.000 0.787 168 T N -5.235 109.318 114.554 -0.001 0.000 3.275 168 T HA 0.608 4.900 4.350 -0.098 0.000 0.265 168 T C 1.263 176.063 174.700 0.167 0.000 0.978 168 T CA 0.015 62.169 62.100 0.089 0.000 0.923 168 T CB -0.327 68.633 68.868 0.154 0.000 1.126 168 T HN -0.031 nan 8.240 nan 0.000 0.538 169 A N 2.385 125.190 122.820 -0.024 0.000 1.930 169 A HA 0.043 4.304 4.320 -0.098 0.000 0.217 169 A C 2.373 179.926 177.584 -0.052 0.000 1.175 169 A CA 0.762 52.788 52.037 -0.018 0.000 0.627 169 A CB -0.308 18.608 19.000 -0.140 0.000 0.815 169 A HN 0.561 nan 8.150 nan 0.000 0.443 170 R N -0.847 119.586 120.500 -0.112 0.000 2.334 170 R HA 0.064 4.345 4.340 -0.098 0.000 0.216 170 R C 1.465 177.686 176.300 -0.131 0.000 0.905 170 R CA 1.021 57.029 56.100 -0.152 0.000 1.064 170 R CB 0.099 30.317 30.300 -0.137 0.000 1.046 170 R HN 0.707 nan 8.270 nan 0.000 0.508 171 T N -3.610 110.887 114.554 -0.096 0.000 2.964 171 T HA 0.178 4.469 4.350 -0.098 0.000 0.249 171 T C 0.448 175.063 174.700 -0.141 0.000 1.000 171 T CA -0.111 61.931 62.100 -0.097 0.000 0.992 171 T CB 0.639 69.479 68.868 -0.046 0.000 1.087 171 T HN -0.164 nan 8.240 nan 0.000 0.489 172 D N 0.096 120.418 120.400 -0.129 0.000 2.552 172 D HA 0.489 5.071 4.640 -0.098 0.000 0.239 172 D C -1.316 174.799 176.300 -0.308 0.000 1.139 172 D CA -0.680 53.199 54.000 -0.202 0.000 0.914 172 D CB 1.841 42.565 40.800 -0.127 0.000 1.461 172 D HN 0.107 nan 8.370 nan 0.000 0.462 173 F N 0.574 120.391 119.950 -0.222 0.000 2.429 173 F HA 0.270 4.738 4.527 -0.098 0.000 0.348 173 F C 0.651 176.150 175.800 -0.501 0.000 1.109 173 F CA 0.336 58.206 58.000 -0.217 0.000 1.232 173 F CB 0.621 39.519 39.000 -0.170 0.000 1.157 173 F HN 0.120 nan 8.300 nan 0.000 0.564 174 H N -0.166 118.909 119.070 0.009 0.000 2.771 174 H HA 0.444 4.941 4.556 -0.098 0.000 0.361 174 H C -1.165 173.883 175.328 -0.466 0.000 1.108 174 H CA -0.873 55.006 56.048 -0.281 0.000 1.201 174 H CB 1.661 31.144 29.762 -0.465 0.000 1.681 174 H HN 0.276 nan 8.280 nan 0.000 0.534 175 V N 4.194 123.972 119.914 -0.227 0.000 2.387 175 V HA 0.045 4.107 4.120 -0.098 0.000 0.260 175 V C -0.539 175.447 176.094 -0.180 0.000 1.054 175 V CA -0.176 62.041 62.300 -0.138 0.000 0.967 175 V CB -0.907 30.922 31.823 0.010 0.000 1.036 175 V HN 0.646 nan 8.190 nan 0.000 0.481 176 Y N 3.565 123.995 120.300 0.217 0.000 2.383 176 Y HA 0.640 5.131 4.550 -0.099 0.000 0.344 176 Y C 0.532 176.610 175.900 0.296 0.000 0.986 176 Y CA -0.228 58.041 58.100 0.281 0.000 1.175 176 Y CB 1.238 39.857 38.460 0.266 0.000 1.152 176 Y HN 0.700 nan 8.280 nan 0.000 0.511 177 A N 4.779 127.880 122.820 0.468 0.000 2.475 177 A HA 0.864 5.125 4.320 -0.098 0.000 0.301 177 A C -0.978 176.848 177.584 0.404 0.000 1.059 177 A CA -0.831 51.433 52.037 0.378 0.000 0.710 177 A CB 1.131 20.265 19.000 0.223 0.000 1.288 177 A HN 0.783 nan 8.150 nan 0.000 0.408 178 I N -1.717 119.000 120.570 0.245 0.000 2.646 178 I HA 0.714 4.826 4.170 -0.098 0.000 0.299 178 I C -0.652 175.593 176.117 0.212 0.000 1.036 178 I CA -0.587 60.735 61.300 0.036 0.000 1.074 178 I CB 2.216 39.985 38.000 -0.384 0.000 1.258 178 I HN 0.606 nan 8.210 nan 0.000 0.430 179 E N 4.757 125.119 120.200 0.270 0.000 2.102 179 E HA 0.213 4.504 4.350 -0.098 0.000 0.263 179 E C -1.866 174.930 176.600 0.326 0.000 0.894 179 E CA -0.490 56.069 56.400 0.264 0.000 0.746 179 E CB 1.548 31.434 29.700 0.310 0.000 1.129 179 E HN 0.597 nan 8.360 nan 0.000 0.416 180 W N 5.293 126.731 121.300 0.230 0.000 2.329 180 W HA 0.336 4.930 4.660 -0.110 0.000 0.312 180 W C -0.678 176.118 176.519 0.461 0.000 1.054 180 W CA -0.810 56.688 57.345 0.256 0.000 1.245 180 W CB 0.709 30.256 29.460 0.146 0.000 1.255 180 W HN 0.416 nan 8.180 nan 0.000 0.436 181 T N 3.061 117.935 114.554 0.534 0.000 2.858 181 T HA 0.554 4.845 4.350 -0.098 0.000 0.285 181 T C -2.317 172.470 174.700 0.145 0.000 1.052 181 T CA -1.930 60.245 62.100 0.125 0.000 1.009 181 T CB 2.228 71.106 68.868 0.016 0.000 1.241 181 T HN 0.107 nan 8.240 nan 0.000 0.542 182 P HA 0.093 nan 4.420 nan 0.000 0.222 182 P C 0.694 177.863 177.300 -0.220 0.000 1.147 182 P CA 0.893 63.867 63.100 -0.211 0.000 0.790 182 P CB 0.098 31.580 31.700 -0.363 0.000 0.780 183 E N -0.778 119.301 120.200 -0.202 0.000 2.307 183 E HA 0.050 4.341 4.350 -0.098 0.000 0.195 183 E C 0.561 176.983 176.600 -0.298 0.000 0.975 183 E CA 0.378 56.601 56.400 -0.295 0.000 0.878 183 E CB 0.182 29.771 29.700 -0.185 0.000 0.845 183 E HN 0.458 nan 8.360 nan 0.000 0.488 184 E N -0.896 119.315 120.200 0.018 0.000 2.417 184 E HA 0.301 4.593 4.350 -0.098 0.000 0.280 184 E C -1.223 175.702 176.600 0.541 0.000 1.112 184 E CA -0.666 55.883 56.400 0.248 0.000 0.863 184 E CB 0.544 30.286 29.700 0.070 0.000 1.346 184 E HN -0.116 nan 8.360 nan 0.000 0.443 185 I N 0.953 121.810 120.570 0.478 0.000 2.441 185 I HA 0.502 4.614 4.170 -0.098 0.000 0.295 185 I C -0.275 175.786 176.117 -0.094 0.000 0.994 185 I CA -0.913 60.434 61.300 0.077 0.000 1.144 185 I CB 1.617 39.422 38.000 -0.325 0.000 1.314 185 I HN 0.367 nan 8.210 nan 0.000 0.445 186 R N 5.581 125.929 120.500 -0.255 0.000 2.534 186 R HA 0.464 4.746 4.340 -0.098 0.000 0.301 186 R C -1.454 174.512 176.300 -0.556 0.000 0.961 186 R CA -0.673 55.267 56.100 -0.266 0.000 0.871 186 R CB 2.256 32.408 30.300 -0.247 0.000 1.170 186 R HN 0.545 nan 8.270 nan 0.000 0.446 187 W N 3.333 124.270 121.300 -0.606 0.000 2.496 187 W HA 0.410 5.013 4.660 -0.096 0.000 0.327 187 W C -0.651 175.442 176.519 -0.711 0.000 1.086 187 W CA -0.457 56.576 57.345 -0.520 0.000 1.222 187 W CB 1.244 30.306 29.460 -0.663 0.000 1.304 187 W HN 0.405 nan 8.180 nan 0.000 0.547 188 F N 0.859 121.020 119.950 0.351 0.000 2.565 188 F HA 0.468 4.936 4.527 -0.100 0.000 0.313 188 F C -0.155 175.934 175.800 0.482 0.000 1.091 188 F CA -1.212 57.016 58.000 0.381 0.000 0.915 188 F CB 1.362 40.473 39.000 0.186 0.000 1.208 188 F HN -0.229 nan 8.300 nan 0.000 0.453 189 V N 2.041 122.286 119.914 0.552 0.000 2.357 189 V HA 0.267 4.328 4.120 -0.098 0.000 0.284 189 V C -0.516 175.675 176.094 0.162 0.000 1.018 189 V CA -1.007 61.437 62.300 0.239 0.000 0.841 189 V CB 1.144 33.007 31.823 0.066 0.000 0.991 189 V HN 0.869 nan 8.190 nan 0.000 0.437 190 D N 3.155 123.604 120.400 0.082 0.000 2.811 190 D HA -0.191 4.391 4.640 -0.098 0.000 0.231 190 D C 0.399 176.766 176.300 0.111 0.000 1.157 190 D CA 1.303 55.352 54.000 0.081 0.000 0.716 190 D CB -0.685 40.176 40.800 0.103 0.000 1.077 190 D HN 0.941 nan 8.370 nan 0.000 0.428 191 D N -1.242 119.258 120.400 0.167 0.000 2.870 191 D HA -0.186 4.396 4.640 -0.098 0.000 0.228 191 D C -0.141 176.341 176.300 0.303 0.000 1.147 191 D CA 1.339 55.443 54.000 0.174 0.000 0.757 191 D CB -1.473 39.317 40.800 -0.017 0.000 1.091 191 D HN 0.378 nan 8.370 nan 0.000 0.429 192 S N 0.446 116.350 115.700 0.341 0.000 2.404 192 S HA 0.410 4.822 4.470 -0.098 0.000 0.309 192 S C -0.099 174.747 174.600 0.409 0.000 1.076 192 S CA -0.815 57.571 58.200 0.310 0.000 1.095 192 S CB 0.656 63.982 63.200 0.211 0.000 0.972 192 S HN 0.282 nan 8.310 nan 0.000 0.484 193 L N 7.841 129.257 121.223 0.322 0.000 2.456 193 L HA 0.295 4.577 4.340 -0.098 0.000 0.277 193 L C 0.088 177.037 176.870 0.131 0.000 1.124 193 L CA 0.421 55.291 54.840 0.049 0.000 0.880 193 L CB -0.115 41.938 42.059 -0.011 0.000 1.192 193 L HN 0.820 nan 8.230 nan 0.000 0.463 194 Y N 3.795 124.120 120.300 0.041 0.000 2.453 194 Y HA 0.435 4.927 4.550 -0.098 0.000 0.247 194 Y C -0.528 175.456 175.900 0.140 0.000 1.124 194 Y CA -0.848 57.298 58.100 0.077 0.000 1.243 194 Y CB -0.088 38.414 38.460 0.070 0.000 1.213 194 Y HN 0.490 nan 8.280 nan 0.000 0.523 195 Y N 2.195 122.237 120.300 -0.429 0.000 2.604 195 Y HA 0.585 5.076 4.550 -0.099 0.000 0.331 195 Y C -1.610 174.275 175.900 -0.026 0.000 1.158 195 Y CA -2.079 55.828 58.100 -0.322 0.000 1.056 195 Y CB 1.332 39.395 38.460 -0.661 0.000 1.330 195 Y HN 0.171 nan 8.280 nan 0.000 0.457 196 R N 3.757 123.837 120.500 -0.700 0.000 2.668 196 R HA 0.616 4.897 4.340 -0.098 0.000 0.272 196 R C -2.445 173.627 176.300 -0.380 0.000 1.019 196 R CA -0.793 55.176 56.100 -0.219 0.000 0.894 196 R CB 2.131 32.349 30.300 -0.138 0.000 1.228 196 R HN 0.610 nan 8.270 nan 0.000 0.460 197 F N 3.316 123.289 119.950 0.038 0.000 2.513 197 F HA 0.519 4.986 4.527 -0.099 0.000 0.358 197 F C -2.632 173.311 175.800 0.239 0.000 1.118 197 F CA -2.622 55.440 58.000 0.102 0.000 1.037 197 F CB 1.902 41.145 39.000 0.405 0.000 1.276 197 F HN 0.408 nan 8.300 nan 0.000 0.446 198 P HA 0.078 nan 4.420 nan 0.000 0.275 198 P C -0.859 176.167 177.300 -0.458 0.000 1.228 198 P CA -0.225 62.692 63.100 -0.305 0.000 0.786 198 P CB 0.584 32.122 31.700 -0.271 0.000 0.927 199 N N 2.091 120.459 118.700 -0.554 0.000 2.400 199 N HA -0.033 4.648 4.740 -0.098 0.000 0.267 199 N C 0.576 175.839 175.510 -0.411 0.000 1.208 199 N CA 0.424 52.988 53.050 -0.811 0.000 0.951 199 N CB -0.200 37.264 38.487 -1.706 0.000 1.227 199 N HN 0.284 nan 8.380 nan 0.000 0.488 200 E N 2.164 122.247 120.200 -0.194 0.000 2.409 200 E HA -0.068 4.223 4.350 -0.098 0.000 0.198 200 E C 1.196 177.719 176.600 -0.128 0.000 1.024 200 E CA 0.563 56.877 56.400 -0.144 0.000 0.861 200 E CB 0.260 29.916 29.700 -0.072 0.000 0.788 200 E HN 0.563 nan 8.360 nan 0.000 0.521 201 R N 0.054 120.489 120.500 -0.109 0.000 2.148 201 R HA -0.025 4.256 4.340 -0.098 0.000 0.227 201 R C 1.799 178.033 176.300 -0.110 0.000 1.103 201 R CA 0.720 56.775 56.100 -0.074 0.000 0.983 201 R CB -0.026 30.269 30.300 -0.009 0.000 0.874 201 R HN 0.187 nan 8.270 nan 0.000 0.451 202 L N 0.222 121.339 121.223 -0.175 0.000 2.599 202 L HA 0.025 4.306 4.340 -0.098 0.000 0.230 202 L C 1.361 178.157 176.870 -0.123 0.000 1.141 202 L CA 0.914 55.662 54.840 -0.153 0.000 0.877 202 L CB -0.061 41.876 42.059 -0.204 0.000 1.009 202 L HN 0.343 nan 8.230 nan 0.000 0.447 203 T N -6.086 108.395 114.554 -0.123 0.000 3.009 203 T HA 0.122 4.413 4.350 -0.098 0.000 0.267 203 T C 0.423 175.068 174.700 -0.091 0.000 0.942 203 T CA -0.318 61.720 62.100 -0.103 0.000 0.883 203 T CB 0.159 68.960 68.868 -0.112 0.000 1.192 203 T HN 0.043 nan 8.240 nan 0.000 0.524 204 N N 1.788 120.428 118.700 -0.099 0.000 2.504 204 N HA 0.459 5.141 4.740 -0.098 0.000 0.280 204 N C -2.621 172.836 175.510 -0.087 0.000 1.052 204 N CA -2.322 50.668 53.050 -0.100 0.000 0.887 204 N CB 2.328 40.733 38.487 -0.138 0.000 1.323 204 N HN -0.200 nan 8.380 nan 0.000 0.509 205 P HA -0.086 nan 4.420 nan 0.000 0.218 205 P C 0.469 177.745 177.300 -0.040 0.000 1.148 205 P CA 1.121 64.198 63.100 -0.039 0.000 0.822 205 P CB 0.470 32.153 31.700 -0.029 0.000 0.784 206 E N -0.767 119.394 120.200 -0.065 0.000 2.435 206 E HA 0.113 4.404 4.350 -0.098 0.000 0.195 206 E C 0.924 177.462 176.600 -0.104 0.000 1.029 206 E CA 0.091 56.452 56.400 -0.065 0.000 0.865 206 E CB -0.474 29.186 29.700 -0.067 0.000 0.833 206 E HN 0.149 nan 8.360 nan 0.000 0.510 207 A N 2.392 125.108 122.820 -0.173 0.000 2.401 207 A HA 0.292 4.554 4.320 -0.098 0.000 0.259 207 A C 0.135 177.739 177.584 0.033 0.000 1.103 207 A CA -0.296 51.600 52.037 -0.235 0.000 0.789 207 A CB 0.223 19.059 19.000 -0.273 0.000 1.035 207 A HN 0.094 nan 8.150 nan 0.000 0.491 208 D N 0.601 121.128 120.400 0.212 0.000 3.224 208 D HA 0.149 4.731 4.640 -0.098 0.000 0.268 208 D C 1.206 177.485 176.300 -0.035 0.000 1.310 208 D CA -0.147 53.876 54.000 0.039 0.000 1.035 208 D CB -0.523 40.218 40.800 -0.099 0.000 1.293 208 D HN 0.615 nan 8.370 nan 0.000 0.630 209 W N 0.338 121.529 121.300 -0.182 0.000 2.421 209 W HA 0.039 4.643 4.660 -0.093 0.000 0.270 209 W C 1.224 177.501 176.519 -0.403 0.000 1.233 209 W CA 0.230 57.265 57.345 -0.516 0.000 1.226 209 W CB -0.708 27.964 29.460 -1.313 0.000 1.121 209 W HN 0.146 nan 8.180 nan 0.000 0.579 210 R N -0.135 119.627 120.500 -1.230 0.000 2.148 210 R HA -0.091 4.190 4.340 -0.098 0.000 0.227 210 R C 2.052 177.823 176.300 -0.882 0.000 1.103 210 R CA 1.532 56.837 56.100 -1.325 0.000 0.983 210 R CB -0.319 28.986 30.300 -1.658 0.000 0.874 210 R HN 0.401 nan 8.270 nan 0.000 0.451 211 H N -2.999 115.924 119.070 -0.246 0.000 2.681 211 H HA 0.041 4.538 4.556 -0.098 0.000 0.268 211 H C 0.211 175.824 175.328 0.475 0.000 0.967 211 H CA 0.167 56.285 56.048 0.117 0.000 1.233 211 H CB 0.687 30.545 29.762 0.160 0.000 1.445 211 H HN 0.190 nan 8.280 nan 0.000 0.494 212 W N 3.696 125.107 121.300 0.186 0.000 2.604 212 W HA 0.258 4.861 4.660 -0.095 0.000 0.302 212 W C -3.101 173.410 176.519 -0.014 0.000 1.013 212 W CA -2.105 55.371 57.345 0.218 0.000 1.338 212 W CB 1.772 31.397 29.460 0.275 0.000 1.233 212 W HN -0.104 nan 8.180 nan 0.000 0.390 213 P HA 0.125 nan 4.420 nan 0.000 0.267 213 P C 0.203 177.299 177.300 -0.340 0.000 1.289 213 P CA 0.343 63.211 63.100 -0.388 0.000 0.866 213 P CB -0.111 31.342 31.700 -0.412 0.000 1.309 214 F N 1.787 121.438 119.950 -0.498 0.000 2.833 214 F HA 0.186 4.651 4.527 -0.103 0.000 0.327 214 F C 0.418 176.455 175.800 0.394 0.000 1.184 214 F CA -0.420 57.296 58.000 -0.474 0.000 1.328 214 F CB -0.716 37.462 39.000 -1.369 0.000 1.440 214 F HN -0.050 nan 8.300 nan 0.000 0.569 215 D N -2.164 118.609 120.400 0.620 0.000 2.599 215 D HA 0.129 4.711 4.640 -0.098 0.000 0.249 215 D C 0.280 176.803 176.300 0.372 0.000 1.313 215 D CA -0.050 54.315 54.000 0.608 0.000 0.815 215 D CB 0.112 41.362 40.800 0.750 0.000 1.077 215 D HN 0.072 nan 8.370 nan 0.000 0.492 216 Q N 0.186 120.270 119.800 0.473 0.000 2.528 216 Q HA 0.489 4.770 4.340 -0.098 0.000 0.289 216 Q C -2.874 173.453 176.000 0.544 0.000 1.091 216 Q CA -2.107 53.917 55.803 0.369 0.000 0.797 216 Q CB 1.553 30.460 28.738 0.282 0.000 1.466 216 Q HN -0.058 nan 8.270 nan 0.000 0.436 217 P HA 0.232 nan 4.420 nan 0.000 0.271 217 P C -0.946 176.612 177.300 0.431 0.000 1.226 217 P CA 0.221 63.535 63.100 0.357 0.000 0.765 217 P CB 0.184 31.955 31.700 0.119 0.000 0.835 218 F N 2.198 122.315 119.950 0.279 0.000 2.538 218 F HA 0.422 4.892 4.527 -0.095 0.000 0.325 218 F C 1.052 176.894 175.800 0.070 0.000 1.066 218 F CA -0.374 57.667 58.000 0.068 0.000 0.946 218 F CB 1.146 40.123 39.000 -0.038 0.000 1.199 218 F HN 0.405 nan 8.300 nan 0.000 0.473 219 H N 0.003 119.142 119.070 0.113 0.000 2.651 219 H HA 0.706 5.203 4.556 -0.099 0.000 0.353 219 H C -1.350 174.021 175.328 0.071 0.000 1.178 219 H CA -1.324 54.724 56.048 0.001 0.000 1.224 219 H CB 1.161 30.811 29.762 -0.186 0.000 1.702 219 H HN 0.521 nan 8.280 nan 0.000 0.550 220 L N 1.365 122.743 121.223 0.259 0.000 2.334 220 L HA 0.499 4.780 4.340 -0.098 0.000 0.277 220 L C -1.194 175.719 176.870 0.073 0.000 1.075 220 L CA -0.273 54.668 54.840 0.167 0.000 0.804 220 L CB 0.513 42.760 42.059 0.314 0.000 1.174 220 L HN 0.711 nan 8.230 nan 0.000 0.438 221 I N 5.081 125.564 120.570 -0.145 0.000 2.582 221 I HA 0.475 4.587 4.170 -0.098 0.000 0.292 221 I C -0.805 175.266 176.117 -0.077 0.000 1.066 221 I CA -0.447 60.672 61.300 -0.302 0.000 1.053 221 I CB 1.994 39.346 38.000 -1.079 0.000 1.241 221 I HN 0.525 nan 8.210 nan 0.000 0.421 222 M N 6.714 126.326 119.600 0.020 0.000 2.213 222 M HA 0.454 4.876 4.480 -0.098 0.000 0.286 222 M C -1.298 174.985 176.300 -0.029 0.000 1.008 222 M CA -0.585 54.760 55.300 0.075 0.000 0.937 222 M CB 2.088 34.719 32.600 0.052 0.000 1.600 222 M HN 0.656 nan 8.290 nan 0.000 0.450 223 N N 3.476 122.179 118.700 0.004 0.000 2.853 223 N HA 0.669 5.351 4.740 -0.098 0.000 0.258 223 N C -1.779 173.715 175.510 -0.027 0.000 1.444 223 N CA -0.713 52.281 53.050 -0.094 0.000 0.837 223 N CB 2.122 40.453 38.487 -0.259 0.000 1.489 223 N HN 0.645 nan 8.380 nan 0.000 0.529 224 I N 0.598 121.198 120.570 0.049 0.000 2.439 224 I HA 0.418 4.529 4.170 -0.098 0.000 0.283 224 I C 0.214 176.386 176.117 0.091 0.000 1.023 224 I CA -0.780 60.549 61.300 0.049 0.000 1.100 224 I CB 1.551 39.593 38.000 0.069 0.000 1.238 224 I HN 0.690 nan 8.210 nan 0.000 0.445 225 A N 6.216 129.015 122.820 -0.036 0.000 2.351 225 A HA 0.658 4.919 4.320 -0.098 0.000 0.257 225 A C -0.208 177.391 177.584 0.025 0.000 1.087 225 A CA -0.281 51.714 52.037 -0.071 0.000 0.798 225 A CB 0.724 19.582 19.000 -0.236 0.000 1.033 225 A HN 0.477 nan 8.150 nan 0.000 0.488 226 V N 2.488 122.372 119.914 -0.049 0.000 2.350 226 V HA 0.612 4.673 4.120 -0.098 0.000 0.285 226 V C 1.019 177.076 176.094 -0.061 0.000 1.014 226 V CA 0.624 62.877 62.300 -0.079 0.000 0.831 226 V CB -0.206 31.401 31.823 -0.360 0.000 1.000 226 V HN 2.033 nan 8.190 nan 0.000 0.433 227 G N 4.261 113.067 108.800 0.011 0.000 2.523 227 G HA2 0.261 4.162 3.960 -0.098 0.000 0.271 227 G HA3 0.261 4.162 3.960 -0.098 0.000 0.271 227 G C 0.730 175.689 174.900 0.099 0.000 1.146 227 G CA -0.017 45.087 45.100 0.006 0.000 0.961 227 G HN 2.399 nan 8.290 nan 0.000 0.549 228 G N -2.822 106.022 108.800 0.074 0.000 2.697 228 G HA2 0.094 3.995 3.960 -0.098 0.000 0.240 228 G HA3 0.094 3.995 3.960 -0.098 0.000 0.240 228 G C 1.087 176.030 174.900 0.072 0.000 1.346 228 G CA 1.326 46.500 45.100 0.122 0.000 0.887 228 G HN 2.040 nan 8.290 nan 0.000 0.569 229 T N -0.803 113.807 114.554 0.093 0.000 2.635 229 T HA -0.181 4.110 4.350 -0.098 0.000 0.267 229 T C 1.716 176.391 174.700 -0.041 0.000 1.040 229 T CA 2.792 64.899 62.100 0.012 0.000 1.156 229 T CB -0.175 68.697 68.868 0.008 0.000 0.863 229 T HN 0.618 nan 8.240 nan 0.000 0.430 230 W N 1.333 122.368 121.300 -0.441 0.000 2.644 230 W HA 0.378 4.978 4.660 -0.100 0.000 0.279 230 W C 2.449 178.657 176.519 -0.519 0.000 1.164 230 W CA 0.158 57.111 57.345 -0.655 0.000 1.457 230 W CB -0.890 27.863 29.460 -1.178 0.000 1.087 230 W HN 0.223 nan 8.180 nan 0.000 0.573 231 G N 0.036 108.490 108.800 -0.576 0.000 2.448 231 G HA2 -0.014 3.888 3.960 -0.098 0.000 0.219 231 G HA3 -0.014 3.888 3.960 -0.098 0.000 0.219 231 G C 1.129 175.935 174.900 -0.156 0.000 1.127 231 G CA 0.996 45.908 45.100 -0.312 0.000 0.766 231 G HN 0.446 nan 8.290 nan 0.000 0.552 232 G N -0.125 108.571 108.800 -0.173 0.000 4.828 232 G HA2 0.376 4.277 3.960 -0.098 0.000 0.294 232 G HA3 0.376 4.277 3.960 -0.098 0.000 0.294 232 G C 0.773 175.515 174.900 -0.263 0.000 1.288 232 G CA 0.078 45.062 45.100 -0.193 0.000 0.987 232 G HN 0.469 nan 8.290 nan 0.000 0.587 233 Q N -0.963 118.563 119.800 -0.456 0.000 2.319 233 Q HA 0.161 4.443 4.340 -0.098 0.000 0.202 233 Q C 0.720 176.426 176.000 -0.490 0.000 0.896 233 Q CA 0.105 55.667 55.803 -0.401 0.000 0.942 233 Q CB 0.394 28.930 28.738 -0.336 0.000 1.083 233 Q HN 0.462 nan 8.270 nan 0.000 0.510 234 Q N 0.707 120.130 119.800 -0.628 0.000 2.135 234 Q HA 0.288 4.570 4.340 -0.098 0.000 0.231 234 Q C -0.014 175.856 176.000 -0.217 0.000 0.817 234 Q CA 0.159 55.724 55.803 -0.398 0.000 1.073 234 Q CB 1.533 30.020 28.738 -0.418 0.000 1.176 234 Q HN 0.495 nan 8.270 nan 0.000 0.478 235 G N 0.420 109.105 108.800 -0.191 0.000 2.782 235 G HA2 -0.232 3.669 3.960 -0.098 0.000 0.228 235 G HA3 -0.232 3.669 3.960 -0.098 0.000 0.228 235 G C -0.705 174.158 174.900 -0.062 0.000 1.372 235 G CA -0.724 44.320 45.100 -0.093 0.000 0.862 235 G HN 0.105 nan 8.290 nan 0.000 0.547 236 V N 1.093 121.008 119.914 0.001 0.000 2.350 236 V HA 0.402 4.463 4.120 -0.098 0.000 0.285 236 V C -0.037 176.140 176.094 0.138 0.000 1.014 236 V CA -0.325 62.010 62.300 0.058 0.000 0.831 236 V CB 1.567 33.400 31.823 0.016 0.000 1.000 236 V HN 0.822 nan 8.190 nan 0.000 0.433 237 D N 8.570 129.046 120.400 0.126 0.000 2.348 237 D HA 0.129 4.710 4.640 -0.098 0.000 0.259 237 D C -0.978 175.497 176.300 0.292 0.000 1.296 237 D CA -1.817 52.263 54.000 0.134 0.000 0.931 237 D CB 1.563 42.389 40.800 0.043 0.000 1.067 237 D HN 0.266 nan 8.370 nan 0.000 0.503 238 P HA -0.140 nan 4.420 nan 0.000 0.222 238 P C 0.687 178.245 177.300 0.429 0.000 1.147 238 P CA 0.885 64.266 63.100 0.469 0.000 0.790 238 P CB 0.409 32.257 31.700 0.247 0.000 0.780 239 E N -0.150 120.188 120.200 0.230 0.000 2.427 239 E HA 0.045 4.336 4.350 -0.098 0.000 0.196 239 E C 1.784 178.432 176.600 0.080 0.000 1.028 239 E CA 0.310 56.794 56.400 0.141 0.000 0.864 239 E CB -0.243 29.501 29.700 0.074 0.000 0.813 239 E HN 0.202 nan 8.360 nan 0.000 0.514 240 A N 0.627 123.447 122.820 0.001 0.000 2.255 240 A HA 0.050 4.311 4.320 -0.098 0.000 0.206 240 A C 0.058 177.326 177.584 -0.527 0.000 1.193 240 A CA 0.392 52.250 52.037 -0.299 0.000 0.794 240 A CB -0.273 18.449 19.000 -0.462 0.000 0.794 240 A HN 0.037 nan 8.150 nan 0.000 0.481 241 F N -0.426 119.562 119.950 0.064 0.000 2.546 241 F HA 0.527 4.994 4.527 -0.099 0.000 0.320 241 F C -2.301 173.529 175.800 0.051 0.000 1.076 241 F CA -2.726 55.318 58.000 0.074 0.000 0.928 241 F CB 1.224 40.315 39.000 0.152 0.000 1.189 241 F HN -0.113 nan 8.300 nan 0.000 0.465 242 P HA 0.445 nan 4.420 nan 0.000 0.279 242 P C -1.280 176.063 177.300 0.071 0.000 1.239 242 P CA -0.475 62.764 63.100 0.233 0.000 0.789 242 P CB 1.007 32.791 31.700 0.141 0.000 0.933 243 A N 2.557 125.403 122.820 0.044 0.000 2.324 243 A HA 0.509 4.770 4.320 -0.098 0.000 0.330 243 A C -0.549 177.024 177.584 -0.018 0.000 1.165 243 A CA -0.547 51.435 52.037 -0.093 0.000 0.813 243 A CB 0.731 19.573 19.000 -0.262 0.000 1.197 243 A HN 0.571 nan 8.150 nan 0.000 0.484 244 Q N 0.715 120.484 119.800 -0.053 0.000 2.340 244 Q HA 0.471 4.752 4.340 -0.098 0.000 0.268 244 Q C -1.461 174.495 176.000 -0.073 0.000 1.031 244 Q CA -0.803 54.972 55.803 -0.047 0.000 0.804 244 Q CB 2.552 31.261 28.738 -0.049 0.000 1.286 244 Q HN 0.621 nan 8.270 nan 0.000 0.448 245 L N 3.564 124.750 121.223 -0.062 0.000 2.255 245 L HA 0.387 4.668 4.340 -0.098 0.000 0.289 245 L C -1.323 175.500 176.870 -0.078 0.000 1.046 245 L CA -0.366 54.431 54.840 -0.072 0.000 0.816 245 L CB 1.195 43.221 42.059 -0.055 0.000 1.197 245 L HN 0.376 nan 8.230 nan 0.000 0.427 246 V N 6.133 126.008 119.914 -0.065 0.000 2.370 246 V HA 0.448 4.509 4.120 -0.098 0.000 0.283 246 V C -0.277 175.900 176.094 0.139 0.000 1.023 246 V CA -0.671 61.630 62.300 0.000 0.000 0.857 246 V CB 1.600 33.437 31.823 0.024 0.000 0.985 246 V HN 0.480 nan 8.190 nan 0.000 0.443 247 V N 3.877 123.772 119.914 -0.032 0.000 2.313 247 V HA 0.236 4.298 4.120 -0.098 0.000 0.278 247 V C 0.925 176.952 176.094 -0.111 0.000 1.017 247 V CA -0.248 62.018 62.300 -0.058 0.000 0.823 247 V CB 1.263 32.958 31.823 -0.212 0.000 1.010 247 V HN 0.930 nan 8.190 nan 0.000 0.443 248 D N 3.957 124.288 120.400 -0.114 0.000 2.084 248 D HA -0.094 4.488 4.640 -0.098 0.000 0.194 248 D C 0.233 176.655 176.300 0.203 0.000 0.990 248 D CA 2.055 55.923 54.000 -0.221 0.000 0.826 248 D CB 0.224 40.672 40.800 -0.588 0.000 0.971 248 D HN 0.653 nan 8.370 nan 0.000 0.453 249 Y N -3.194 117.257 120.300 0.253 0.000 2.624 249 Y HA 0.569 5.059 4.550 -0.100 0.000 0.334 249 Y C -1.458 174.689 175.900 0.411 0.000 1.155 249 Y CA -1.565 56.754 58.100 0.365 0.000 1.046 249 Y CB 0.901 39.450 38.460 0.149 0.000 1.316 249 Y HN -0.277 nan 8.280 nan 0.000 0.457 250 V N 3.335 123.661 119.914 0.688 0.000 2.417 250 V HA 0.675 4.737 4.120 -0.098 0.000 0.291 250 V C -0.412 175.958 176.094 0.461 0.000 1.024 250 V CA -0.803 61.880 62.300 0.639 0.000 0.861 250 V CB 1.469 33.812 31.823 0.867 0.000 0.985 250 V HN 0.813 nan 8.190 nan 0.000 0.436 251 R N 3.031 123.769 120.500 0.397 0.000 2.575 251 R HA 0.791 5.073 4.340 -0.098 0.000 0.293 251 R C -1.707 174.586 176.300 -0.013 0.000 0.983 251 R CA -0.640 55.525 56.100 0.110 0.000 0.887 251 R CB 2.613 32.946 30.300 0.055 0.000 1.184 251 R HN 0.509 nan 8.270 nan 0.000 0.445 252 V N 3.808 123.563 119.914 -0.266 0.000 2.540 252 V HA 0.480 4.542 4.120 -0.098 0.000 0.302 252 V C -1.111 174.617 176.094 -0.610 0.000 1.035 252 V CA -0.806 61.159 62.300 -0.559 0.000 0.873 252 V CB 1.504 32.770 31.823 -0.929 0.000 0.992 252 V HN 0.623 nan 8.190 nan 0.000 0.428 253 Y N 3.193 123.248 120.300 -0.409 0.000 2.562 253 Y HA 0.756 5.249 4.550 -0.095 0.000 0.343 253 Y C 0.391 176.283 175.900 -0.014 0.000 1.025 253 Y CA -0.964 57.080 58.100 -0.094 0.000 1.082 253 Y CB 1.909 40.408 38.460 0.065 0.000 1.264 253 Y HN 0.650 nan 8.280 nan 0.000 0.478 254 R N 1.455 122.139 120.500 0.307 0.000 2.740 254 R HA 0.319 4.600 4.340 -0.098 0.000 0.282 254 R C -1.451 175.008 176.300 0.264 0.000 0.969 254 R CA -0.721 55.552 56.100 0.287 0.000 0.918 254 R CB 1.574 31.965 30.300 0.152 0.000 1.175 254 R HN 0.852 nan 8.270 nan 0.000 0.464 255 W N 5.089 126.333 121.300 -0.093 0.000 2.311 255 W HA 0.371 4.971 4.660 -0.101 0.000 0.310 255 W C -1.246 175.054 176.519 -0.365 0.000 1.274 255 W CA -0.553 56.460 57.345 -0.554 0.000 1.215 255 W CB 1.452 30.404 29.460 -0.847 0.000 1.227 255 W HN 0.397 nan 8.180 nan 0.000 0.523 256 V N 7.566 126.764 119.914 -1.193 0.000 2.495 256 V HA 0.375 4.436 4.120 -0.098 0.000 0.298 256 V C -0.192 175.242 176.094 -1.100 0.000 1.031 256 V CA -0.483 61.276 62.300 -0.901 0.000 0.871 256 V CB 1.755 33.179 31.823 -0.666 0.000 0.988 256 V HN 0.626 nan 8.190 nan 0.000 0.432 257 E N 0.000 119.846 120.200 -0.590 0.000 2.725 257 E HA 0.000 4.291 4.350 -0.098 0.000 0.291 257 E CA 0.000 56.187 56.400 -0.355 0.000 0.976 257 E CB 0.000 29.633 29.700 -0.112 0.000 0.812 257 E HN 0.000 nan 8.360 nan 0.000 0.440