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 2a06_1_Q DATA FIRST_RESID 1 DATA SEQUENCE SDLELHPPSY PWSHRGLLSS LDHTSIRRGF QVYKQVCSSC HSMDYVAYRH DATA SEQUENCE LVGVCYTEDE AKALAEEVEV QDGPNEDGEM FMRPGKLSDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVRAR HGGEDYVFSL LTGYCEPPTG VSLREGLYFN DATA SEQUENCE PYFPGQAIGM APPIYNEVLE FDDGTPATMS QVAKDVCTFL RWAAEPEHDH DATA SEQUENCE RKRMGLKMLL MMGLLLPLVY AMKRHKWSVL KSRKLAYRPP K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.221 58.200 0.035 0.000 1.107 1 S CB 0.000 63.227 63.200 0.045 0.000 0.593 2 D N 0.583 120.979 120.400 -0.006 0.000 2.340 2 D HA 0.217 4.856 4.640 -0.001 0.000 0.220 2 D C 0.463 176.742 176.300 -0.035 0.000 1.039 2 D CA 0.282 54.268 54.000 -0.024 0.000 0.866 2 D CB -0.032 40.758 40.800 -0.016 0.000 0.913 2 D HN 0.407 nan 8.370 nan 0.000 0.523 3 L N 1.300 122.505 121.223 -0.029 0.000 2.461 3 L HA 0.121 4.461 4.340 -0.001 0.000 0.272 3 L C 0.675 177.494 176.870 -0.085 0.000 1.197 3 L CA 0.417 55.231 54.840 -0.044 0.000 0.836 3 L CB 0.570 42.614 42.059 -0.025 0.000 1.105 3 L HN -0.210 nan 8.230 nan 0.000 0.477 4 E N 1.822 121.943 120.200 -0.132 0.000 2.263 4 E HA 0.592 4.942 4.350 -0.001 0.000 0.264 4 E C -1.348 175.069 176.600 -0.304 0.000 0.923 4 E CA -0.848 55.411 56.400 -0.235 0.000 0.802 4 E CB 2.696 32.205 29.700 -0.320 0.000 1.228 4 E HN 0.192 nan 8.360 nan 0.000 0.417 5 L N 2.041 123.064 121.223 -0.332 0.000 2.441 5 L HA 0.353 4.693 4.340 -0.001 0.000 0.270 5 L C -1.628 175.154 176.870 -0.147 0.000 0.973 5 L CA -0.238 54.440 54.840 -0.271 0.000 0.842 5 L CB 0.982 42.834 42.059 -0.345 0.000 1.239 5 L HN 0.582 nan 8.230 nan 0.000 0.406 6 H N 4.893 124.059 119.070 0.161 0.000 2.487 6 H HA 0.513 5.068 4.556 -0.001 0.000 0.333 6 H C -2.107 173.458 175.328 0.396 0.000 1.114 6 H CA -1.555 54.640 56.048 0.245 0.000 1.310 6 H CB 0.803 30.647 29.762 0.138 0.000 1.462 6 H HN 0.505 nan 8.280 nan 0.000 0.516 7 P HA 0.049 nan 4.420 nan 0.000 0.271 7 P C -2.490 174.985 177.300 0.291 0.000 1.216 7 P CA -1.186 62.156 63.100 0.402 0.000 0.776 7 P CB 0.765 32.655 31.700 0.316 0.000 0.881 8 P HA 0.141 nan 4.420 nan 0.000 0.279 8 P C -0.500 176.791 177.300 -0.014 0.000 1.282 8 P CA -0.365 62.754 63.100 0.031 0.000 0.788 8 P CB 0.551 32.183 31.700 -0.112 0.000 1.139 9 S N -0.084 115.562 115.700 -0.091 0.000 2.422 9 S HA 0.335 4.805 4.470 -0.001 0.000 0.298 9 S C -0.473 173.992 174.600 -0.224 0.000 1.118 9 S CA -0.159 58.028 58.200 -0.023 0.000 1.083 9 S CB -0.456 62.756 63.200 0.019 0.000 0.971 9 S HN 0.221 nan 8.310 nan 0.000 0.478 10 Y N 3.756 123.993 120.300 -0.104 0.000 2.301 10 Y HA 0.300 4.850 4.550 -0.001 0.000 0.325 10 Y C -1.581 174.020 175.900 -0.498 0.000 1.203 10 Y CA -2.098 55.720 58.100 -0.470 0.000 1.255 10 Y CB 0.596 38.450 38.460 -1.011 0.000 1.232 10 Y HN 0.456 nan 8.280 nan 0.000 0.501 11 P HA -0.044 nan 4.420 nan 0.000 0.225 11 P C -1.129 176.026 177.300 -0.243 0.000 1.768 11 P CA -0.201 62.772 63.100 -0.212 0.000 0.943 11 P CB -0.706 30.898 31.700 -0.160 0.000 1.936 12 W N 1.240 122.439 121.300 -0.169 0.000 2.293 12 W HA -0.031 4.628 4.660 -0.001 0.000 0.342 12 W C 1.895 178.242 176.519 -0.287 0.000 1.274 12 W CA 0.220 57.366 57.345 -0.330 0.000 1.290 12 W CB -0.358 28.689 29.460 -0.689 0.000 1.176 12 W HN 0.227 nan 8.180 nan 0.000 0.570 13 S N 0.456 116.174 115.700 0.030 0.000 2.547 13 S HA -0.209 4.260 4.470 -0.001 0.000 0.235 13 S C 1.125 175.797 174.600 0.121 0.000 0.980 13 S CA 1.269 59.508 58.200 0.065 0.000 0.941 13 S CB -0.707 62.551 63.200 0.097 0.000 0.763 13 S HN 0.720 nan 8.310 nan 0.000 0.532 14 H N -0.389 118.796 119.070 0.192 0.000 2.542 14 H HA 0.423 4.978 4.556 -0.001 0.000 0.283 14 H C 1.751 177.212 175.328 0.222 0.000 1.059 14 H CA -0.256 55.902 56.048 0.184 0.000 1.162 14 H CB -0.179 29.607 29.762 0.040 0.000 1.539 14 H HN 0.382 nan 8.280 nan 0.000 0.543 15 R N 1.743 122.278 120.500 0.059 0.000 2.092 15 R HA 0.014 4.353 4.340 -0.001 0.000 0.231 15 R C 1.096 177.469 176.300 0.122 0.000 1.119 15 R CA 0.842 57.007 56.100 0.109 0.000 0.970 15 R CB -0.213 30.145 30.300 0.097 0.000 0.864 15 R HN 0.315 nan 8.270 nan 0.000 0.440 16 G N 0.264 109.127 108.800 0.105 0.000 2.594 16 G HA2 0.029 3.989 3.960 -0.001 0.000 0.243 16 G HA3 0.029 3.989 3.960 -0.001 0.000 0.243 16 G C 0.784 175.731 174.900 0.080 0.000 1.229 16 G CA -0.685 44.462 45.100 0.080 0.000 0.843 16 G HN 0.117 nan 8.290 nan 0.000 0.578 17 L N 0.375 121.627 121.223 0.049 0.000 2.043 17 L HA -0.091 4.249 4.340 -0.001 0.000 0.212 17 L C 2.261 179.145 176.870 0.023 0.000 1.075 17 L CA 1.655 56.512 54.840 0.028 0.000 0.752 17 L CB -0.429 41.640 42.059 0.016 0.000 0.891 17 L HN 0.494 nan 8.230 nan 0.000 0.432 18 L N -1.497 119.749 121.223 0.038 0.000 2.818 18 L HA 0.148 4.488 4.340 -0.001 0.000 0.243 18 L C 0.486 177.401 176.870 0.074 0.000 1.185 18 L CA -0.214 54.650 54.840 0.040 0.000 0.988 18 L CB 0.318 42.397 42.059 0.033 0.000 1.292 18 L HN -0.035 nan 8.230 nan 0.000 0.519 19 S N 0.844 116.610 115.700 0.109 0.000 2.439 19 S HA 0.275 4.745 4.470 -0.001 0.000 0.282 19 S C 0.616 175.386 174.600 0.284 0.000 1.170 19 S CA -0.509 57.791 58.200 0.166 0.000 1.054 19 S CB 1.102 64.399 63.200 0.161 0.000 0.956 19 S HN 0.414 nan 8.310 nan 0.000 0.490 20 S N 3.977 119.833 115.700 0.259 0.000 2.634 20 S HA 0.483 4.953 4.470 -0.001 0.000 0.261 20 S C 0.161 174.953 174.600 0.319 0.000 1.271 20 S CA -0.827 57.580 58.200 0.345 0.000 0.985 20 S CB 0.106 63.452 63.200 0.242 0.000 0.968 20 S HN 0.544 nan 8.310 nan 0.000 0.568 21 L N 1.052 122.399 121.223 0.206 0.000 2.436 21 L HA 0.279 4.619 4.340 -0.001 0.000 0.265 21 L C 0.646 177.618 176.870 0.170 0.000 1.168 21 L CA -0.309 54.536 54.840 0.008 0.000 0.815 21 L CB 0.365 42.251 42.059 -0.288 0.000 1.109 21 L HN 0.735 nan 8.230 nan 0.000 0.462 22 D N 0.917 121.394 120.400 0.129 0.000 2.365 22 D HA 0.032 4.672 4.640 -0.001 0.000 0.237 22 D C 0.984 177.324 176.300 0.067 0.000 1.190 22 D CA -0.008 54.072 54.000 0.135 0.000 0.867 22 D CB 0.582 41.446 40.800 0.107 0.000 1.050 22 D HN 0.473 nan 8.370 nan 0.000 0.491 23 H N 2.004 121.043 119.070 -0.052 0.000 2.491 23 H HA -0.057 4.499 4.556 -0.001 0.000 0.290 23 H C 1.158 176.407 175.328 -0.133 0.000 1.050 23 H CA 0.891 56.871 56.048 -0.113 0.000 1.309 23 H CB 0.608 30.292 29.762 -0.131 0.000 1.392 23 H HN 0.390 nan 8.280 nan 0.000 0.554 24 T N -0.409 114.146 114.554 0.001 0.000 2.857 24 T HA -0.123 4.227 4.350 -0.001 0.000 0.266 24 T C 2.261 176.905 174.700 -0.093 0.000 1.048 24 T CA 1.073 63.132 62.100 -0.068 0.000 1.139 24 T CB -0.094 68.740 68.868 -0.057 0.000 0.874 24 T HN 0.234 nan 8.240 nan 0.000 0.455 25 S N 0.631 116.298 115.700 -0.055 0.000 2.383 25 S HA 0.010 4.480 4.470 -0.001 0.000 0.227 25 S C 2.004 176.595 174.600 -0.015 0.000 1.026 25 S CA 0.657 58.832 58.200 -0.042 0.000 0.981 25 S CB -0.433 62.785 63.200 0.030 0.000 0.818 25 S HN 0.435 nan 8.310 nan 0.000 0.472 26 I N 0.940 121.480 120.570 -0.050 0.000 2.226 26 I HA -0.165 4.005 4.170 -0.001 0.000 0.245 26 I C 2.784 178.917 176.117 0.026 0.000 1.100 26 I CA 1.224 62.520 61.300 -0.006 0.000 1.374 26 I CB -0.366 37.467 38.000 -0.278 0.000 1.057 26 I HN 0.284 nan 8.210 nan 0.000 0.413 27 R N 1.095 121.527 120.500 -0.115 0.000 2.083 27 R HA -0.165 4.174 4.340 -0.001 0.000 0.237 27 R C 2.494 178.813 176.300 0.032 0.000 1.137 27 R CA 1.547 57.550 56.100 -0.161 0.000 0.951 27 R CB -0.081 30.019 30.300 -0.335 0.000 0.851 27 R HN 0.291 nan 8.270 nan 0.000 0.434 28 R N -0.928 119.550 120.500 -0.037 0.000 2.092 28 R HA -0.046 4.294 4.340 -0.001 0.000 0.231 28 R C 2.347 178.733 176.300 0.143 0.000 1.119 28 R CA 1.196 57.285 56.100 -0.019 0.000 0.970 28 R CB -0.425 29.533 30.300 -0.570 0.000 0.864 28 R HN 0.367 nan 8.270 nan 0.000 0.440 29 G N 0.732 109.587 108.800 0.093 0.000 2.432 29 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.219 29 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.219 29 G C 1.207 175.990 174.900 -0.195 0.000 1.135 29 G CA 0.339 45.518 45.100 0.132 0.000 0.767 29 G HN 0.291 nan 8.290 nan 0.000 0.550 30 F N 1.331 120.963 119.950 -0.530 0.000 2.146 30 F HA -0.025 4.501 4.527 -0.001 0.000 0.298 30 F C 2.792 178.399 175.800 -0.321 0.000 1.096 30 F CA 1.743 59.190 58.000 -0.922 0.000 1.275 30 F CB -0.292 38.459 39.000 -0.415 0.000 1.008 30 F HN 0.214 nan 8.300 nan 0.000 0.480 31 Q N -0.155 119.487 119.800 -0.264 0.000 2.124 31 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 31 Q C 2.307 178.124 176.000 -0.304 0.000 0.977 31 Q CA 1.957 57.605 55.803 -0.259 0.000 0.850 31 Q CB -0.369 28.428 28.738 0.098 0.000 0.901 31 Q HN 0.382 nan 8.270 nan 0.000 0.429 32 V N -0.015 119.810 119.914 -0.148 0.000 2.307 32 V HA -0.277 3.843 4.120 -0.001 0.000 0.245 32 V C 1.907 177.866 176.094 -0.224 0.000 1.045 32 V CA 1.933 64.149 62.300 -0.141 0.000 1.024 32 V CB -0.722 31.114 31.823 0.022 0.000 0.651 32 V HN 0.397 nan 8.190 nan 0.000 0.449 33 Y N 1.393 121.490 120.300 -0.337 0.000 2.181 33 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 33 Y C 2.642 178.311 175.900 -0.385 0.000 1.146 33 Y CA 2.289 60.221 58.100 -0.280 0.000 1.164 33 Y CB -0.288 38.031 38.460 -0.236 0.000 0.982 33 Y HN 0.149 nan 8.280 nan 0.000 0.515 34 K N -0.278 119.624 120.400 -0.829 0.000 2.026 34 K HA -0.252 4.068 4.320 -0.001 0.000 0.208 34 K C 2.033 178.298 176.600 -0.558 0.000 1.048 34 K CA 2.045 57.839 56.287 -0.822 0.000 0.929 34 K CB -0.120 31.796 32.500 -0.973 0.000 0.713 34 K HN 0.364 nan 8.250 nan 0.000 0.439 35 Q N -0.537 118.994 119.800 -0.448 0.000 2.212 35 Q HA -0.003 4.337 4.340 -0.001 0.000 0.199 35 Q C 1.660 177.486 176.000 -0.291 0.000 0.950 35 Q CA 0.855 56.464 55.803 -0.323 0.000 0.863 35 Q CB 0.685 29.253 28.738 -0.284 0.000 0.944 35 Q HN 0.141 nan 8.270 nan 0.000 0.465 36 V N -2.039 117.689 119.914 -0.310 0.000 2.939 36 V HA -0.097 4.023 4.120 -0.001 0.000 0.228 36 V C 1.918 177.887 176.094 -0.208 0.000 1.162 36 V CA 0.744 62.904 62.300 -0.235 0.000 1.222 36 V CB -0.422 31.278 31.823 -0.206 0.000 1.053 36 V HN 0.323 nan 8.190 nan 0.000 0.504 37 C N 1.733 120.907 119.300 -0.210 0.000 2.425 37 C HA -0.117 4.343 4.460 -0.001 0.000 0.277 37 C C 3.220 178.101 174.990 -0.181 0.000 1.280 37 C CA 1.289 60.264 59.018 -0.071 0.000 1.744 37 C CB -1.258 26.544 27.740 0.104 0.000 1.989 37 C HN 0.748 nan 8.230 nan 0.000 0.491 38 S N 2.397 117.701 115.700 -0.660 0.000 2.465 38 S HA -0.160 4.309 4.470 -0.001 0.000 0.241 38 S C 1.642 176.082 174.600 -0.266 0.000 1.000 38 S CA 1.714 59.574 58.200 -0.567 0.000 0.964 38 S CB -0.773 61.952 63.200 -0.793 0.000 0.763 38 S HN 0.805 nan 8.310 nan 0.000 0.512 39 S N -0.582 114.981 115.700 -0.229 0.000 2.489 39 S HA 0.081 4.551 4.470 -0.001 0.000 0.228 39 S C 1.522 175.996 174.600 -0.210 0.000 0.995 39 S CA 0.495 58.574 58.200 -0.202 0.000 0.934 39 S CB -0.704 62.406 63.200 -0.151 0.000 0.771 39 S HN 0.693 nan 8.310 nan 0.000 0.522 40 C N -0.020 119.205 119.300 -0.124 0.000 3.480 40 C HA 0.406 4.866 4.460 -0.001 0.000 0.480 40 C C 0.374 175.309 174.990 -0.092 0.000 1.410 40 C CA -0.513 58.459 59.018 -0.076 0.000 2.172 40 C CB -0.443 27.251 27.740 -0.077 0.000 3.162 40 C HN 0.559 nan 8.230 nan 0.000 0.635 41 H N 1.666 120.793 119.070 0.095 0.000 2.466 41 H HA 0.414 4.970 4.556 -0.001 0.000 0.338 41 H C 0.010 175.481 175.328 0.238 0.000 1.091 41 H CA 0.319 56.482 56.048 0.192 0.000 1.207 41 H CB 1.841 31.755 29.762 0.253 0.000 1.466 41 H HN 0.367 nan 8.280 nan 0.000 0.493 42 S N 2.179 118.072 115.700 0.321 0.000 2.669 42 S HA 0.406 4.876 4.470 -0.001 0.000 0.270 42 S C 0.421 175.188 174.600 0.278 0.000 1.225 42 S CA -0.893 57.469 58.200 0.270 0.000 0.991 42 S CB 1.639 64.929 63.200 0.150 0.000 0.987 42 S HN 0.695 nan 8.310 nan 0.000 0.552 43 M N 1.412 121.144 119.600 0.221 0.000 3.269 43 M HA 0.280 4.760 4.480 -0.001 0.000 0.340 43 M C -0.531 175.752 176.300 -0.029 0.000 1.662 43 M CA -0.253 55.093 55.300 0.078 0.000 0.547 43 M CB 0.317 32.962 32.600 0.075 0.000 1.449 43 M HN 0.689 nan 8.290 nan 0.000 0.459 44 D N 0.844 121.131 120.400 -0.188 0.000 2.203 44 D HA -0.204 4.436 4.640 -0.001 0.000 0.199 44 D C 0.538 176.533 176.300 -0.509 0.000 0.997 44 D CA 1.974 55.714 54.000 -0.433 0.000 0.863 44 D CB -0.045 40.290 40.800 -0.774 0.000 0.928 44 D HN 0.595 nan 8.370 nan 0.000 0.458 45 Y N -0.265 120.010 120.300 -0.041 0.000 2.468 45 Y HA 0.228 4.778 4.550 -0.000 0.000 0.268 45 Y C 0.441 176.370 175.900 0.048 0.000 1.177 45 Y CA -0.295 57.798 58.100 -0.012 0.000 1.265 45 Y CB 0.326 38.701 38.460 -0.142 0.000 1.103 45 Y HN -0.287 nan 8.280 nan 0.000 0.522 46 V N 0.441 120.326 119.914 -0.049 0.000 2.513 46 V HA 0.843 4.962 4.120 -0.001 0.000 0.299 46 V C 0.078 175.704 176.094 -0.781 0.000 1.035 46 V CA -1.209 60.886 62.300 -0.341 0.000 0.889 46 V CB 1.211 32.646 31.823 -0.646 0.000 0.988 46 V HN 0.159 nan 8.190 nan 0.000 0.440 47 A N 2.497 124.887 122.820 -0.717 0.000 2.386 47 A HA 0.744 5.064 4.320 -0.001 0.000 0.308 47 A C 0.046 177.286 177.584 -0.574 0.000 1.128 47 A CA -0.503 50.959 52.037 -0.958 0.000 0.789 47 A CB 0.746 18.948 19.000 -1.331 0.000 1.325 47 A HN 0.718 nan 8.150 nan 0.000 0.437 48 Y N 0.748 120.990 120.300 -0.097 0.000 2.207 48 Y HA -0.292 4.258 4.550 -0.001 0.000 0.287 48 Y C 2.688 178.563 175.900 -0.041 0.000 1.156 48 Y CA 2.534 60.681 58.100 0.079 0.000 1.182 48 Y CB -0.303 38.197 38.460 0.066 0.000 0.979 48 Y HN 0.822 nan 8.280 nan 0.000 0.521 49 R N -0.352 120.122 120.500 -0.044 0.000 2.127 49 R HA -0.202 4.138 4.340 -0.001 0.000 0.238 49 R C 1.441 177.744 176.300 0.005 0.000 1.134 49 R CA 2.192 58.253 56.100 -0.064 0.000 0.975 49 R CB -1.292 28.914 30.300 -0.157 0.000 0.865 49 R HN 0.473 nan 8.270 nan 0.000 0.447 50 H N 0.656 119.744 119.070 0.031 0.000 2.489 50 H HA 0.032 4.588 4.556 -0.001 0.000 0.293 50 H C 1.876 177.359 175.328 0.258 0.000 1.066 50 H CA 1.119 57.258 56.048 0.151 0.000 1.305 50 H CB 0.071 29.908 29.762 0.126 0.000 1.386 50 H HN 0.149 nan 8.280 nan 0.000 0.551 51 L N 0.486 121.858 121.223 0.249 0.000 2.313 51 L HA -0.007 4.332 4.340 -0.001 0.000 0.214 51 L C 0.371 177.285 176.870 0.074 0.000 1.119 51 L CA -0.109 54.777 54.840 0.077 0.000 0.809 51 L CB 0.156 42.239 42.059 0.040 0.000 0.933 51 L HN 0.008 nan 8.230 nan 0.000 0.449 52 V N 1.486 121.464 119.914 0.106 0.000 2.493 52 V HA 0.205 4.325 4.120 -0.001 0.000 0.292 52 V C 1.364 177.499 176.094 0.068 0.000 1.016 52 V CA 0.915 63.266 62.300 0.084 0.000 1.097 52 V CB 0.006 31.871 31.823 0.070 0.000 0.947 52 V HN 0.621 nan 8.190 nan 0.000 0.479 53 G N 3.557 112.381 108.800 0.040 0.000 2.179 53 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 53 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 53 G C 0.396 175.311 174.900 0.026 0.000 0.977 53 G CA 0.339 45.453 45.100 0.024 0.000 0.641 53 G HN 0.671 nan 8.290 nan 0.000 0.533 54 V N -0.796 119.120 119.914 0.003 0.000 2.911 54 V HA 0.133 4.253 4.120 -0.001 0.000 0.237 54 V C 2.216 178.267 176.094 -0.072 0.000 1.156 54 V CA 2.067 64.356 62.300 -0.020 0.000 1.180 54 V CB 0.750 32.400 31.823 -0.288 0.000 0.932 54 V HN 1.257 nan 8.190 nan 0.000 0.483 55 C N -3.012 116.156 119.300 -0.220 0.000 4.095 55 C HA 0.523 4.982 4.460 -0.001 0.000 0.327 55 C C -0.110 174.497 174.990 -0.639 0.000 1.811 55 C CA -0.598 58.188 59.018 -0.388 0.000 1.785 55 C CB -0.849 26.590 27.740 -0.502 0.000 3.120 55 C HN 0.326 nan 8.230 nan 0.000 0.621 56 Y N 1.870 122.112 120.300 -0.096 0.000 2.534 56 Y HA 0.598 5.148 4.550 -0.001 0.000 0.345 56 Y C 0.665 176.541 175.900 -0.040 0.000 1.031 56 Y CA -0.089 57.972 58.100 -0.065 0.000 1.022 56 Y CB 1.390 39.797 38.460 -0.089 0.000 1.292 56 Y HN 0.212 nan 8.280 nan 0.000 0.459 57 T N -2.747 111.894 114.554 0.146 0.000 2.788 57 T HA 0.145 4.495 4.350 -0.001 0.000 0.287 57 T C 1.082 175.829 174.700 0.079 0.000 1.007 57 T CA -0.230 61.917 62.100 0.078 0.000 1.005 57 T CB 1.167 70.069 68.868 0.056 0.000 1.012 57 T HN 0.879 nan 8.240 nan 0.000 0.530 58 E N 0.166 120.395 120.200 0.048 0.000 2.077 58 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 58 E C 1.337 177.951 176.600 0.024 0.000 0.989 58 E CA 1.519 57.941 56.400 0.036 0.000 0.800 58 E CB -0.143 29.571 29.700 0.024 0.000 0.746 58 E HN 0.677 nan 8.360 nan 0.000 0.452 59 D N 0.445 120.859 120.400 0.023 0.000 2.144 59 D HA -0.144 4.496 4.640 -0.001 0.000 0.200 59 D C 1.762 178.066 176.300 0.007 0.000 0.978 59 D CA 0.984 54.990 54.000 0.010 0.000 0.833 59 D CB -0.111 40.696 40.800 0.012 0.000 0.961 59 D HN 0.369 nan 8.370 nan 0.000 0.470 60 E N 0.687 120.909 120.200 0.036 0.000 2.072 60 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 60 E C 2.115 178.678 176.600 -0.063 0.000 0.985 60 E CA 0.927 57.346 56.400 0.030 0.000 0.801 60 E CB -0.025 29.776 29.700 0.168 0.000 0.750 60 E HN 0.165 nan 8.360 nan 0.000 0.452 61 A N 1.714 124.514 122.820 -0.033 0.000 1.933 61 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 61 A C 1.950 179.488 177.584 -0.076 0.000 1.175 61 A CA 1.238 53.237 52.037 -0.062 0.000 0.628 61 A CB -0.232 18.787 19.000 0.032 0.000 0.814 61 A HN 0.032 nan 8.150 nan 0.000 0.444 62 K N -0.316 120.048 120.400 -0.060 0.000 2.002 62 K HA -0.115 4.204 4.320 -0.001 0.000 0.209 62 K C 2.375 178.895 176.600 -0.134 0.000 1.048 62 K CA 1.222 57.457 56.287 -0.087 0.000 0.930 62 K CB -0.409 32.062 32.500 -0.050 0.000 0.714 62 K HN 0.432 nan 8.250 nan 0.000 0.438 63 A N 1.690 124.448 122.820 -0.103 0.000 1.908 63 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 63 A C 2.200 179.692 177.584 -0.153 0.000 1.181 63 A CA 1.389 53.363 52.037 -0.105 0.000 0.627 63 A CB -0.717 18.244 19.000 -0.066 0.000 0.818 63 A HN 0.177 nan 8.150 nan 0.000 0.445 64 L N -0.937 120.176 121.223 -0.184 0.000 2.017 64 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 64 L C 3.142 179.748 176.870 -0.440 0.000 1.073 64 L CA 1.143 55.869 54.840 -0.190 0.000 0.745 64 L CB -0.579 41.414 42.059 -0.109 0.000 0.894 64 L HN 0.449 nan 8.230 nan 0.000 0.432 65 A N -0.096 122.250 122.820 -0.788 0.000 1.908 65 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 65 A C 2.092 179.354 177.584 -0.537 0.000 1.181 65 A CA 1.759 53.042 52.037 -1.256 0.000 0.627 65 A CB -0.512 17.979 19.000 -0.848 0.000 0.818 65 A HN 0.477 nan 8.150 nan 0.000 0.445 66 E N -0.224 119.790 120.200 -0.311 0.000 2.409 66 E HA -0.153 4.197 4.350 -0.001 0.000 0.198 66 E C 1.546 178.067 176.600 -0.131 0.000 1.024 66 E CA 0.795 57.093 56.400 -0.170 0.000 0.861 66 E CB -0.122 29.508 29.700 -0.117 0.000 0.788 66 E HN 0.725 nan 8.360 nan 0.000 0.521 67 E N 0.492 120.601 120.200 -0.150 0.000 2.418 67 E HA -0.065 4.285 4.350 -0.001 0.000 0.197 67 E C 0.630 177.190 176.600 -0.067 0.000 1.026 67 E CA 0.398 56.742 56.400 -0.093 0.000 0.862 67 E CB 0.270 29.922 29.700 -0.081 0.000 0.799 67 E HN 0.095 nan 8.360 nan 0.000 0.518 68 V N -1.642 118.227 119.914 -0.075 0.000 2.919 68 V HA 0.418 4.537 4.120 -0.001 0.000 0.316 68 V C -0.394 175.691 176.094 -0.014 0.000 1.077 68 V CA -1.040 61.247 62.300 -0.022 0.000 0.977 68 V CB 2.320 34.168 31.823 0.042 0.000 1.039 68 V HN -0.197 nan 8.190 nan 0.000 0.441 69 E N 2.172 122.375 120.200 0.005 0.000 2.133 69 E HA 0.544 4.894 4.350 -0.001 0.000 0.274 69 E C -0.658 175.955 176.600 0.022 0.000 0.930 69 E CA -0.252 56.156 56.400 0.013 0.000 0.770 69 E CB 1.874 31.582 29.700 0.013 0.000 1.104 69 E HN 0.990 nan 8.360 nan 0.000 0.403 70 V N 0.707 120.633 119.914 0.019 0.000 2.715 70 V HA 0.446 4.565 4.120 -0.001 0.000 0.310 70 V C -0.012 176.058 176.094 -0.040 0.000 1.054 70 V CA -1.052 61.256 62.300 0.013 0.000 0.928 70 V CB 1.909 33.757 31.823 0.041 0.000 1.007 70 V HN 0.607 nan 8.190 nan 0.000 0.437 71 Q N 1.957 121.721 119.800 -0.060 0.000 2.352 71 Q HA 0.353 4.693 4.340 -0.001 0.000 0.260 71 Q C -0.940 174.912 176.000 -0.246 0.000 0.976 71 Q CA 0.136 55.854 55.803 -0.142 0.000 0.881 71 Q CB 1.073 29.755 28.738 -0.093 0.000 1.235 71 Q HN 0.987 nan 8.270 nan 0.000 0.419 72 D N 0.808 120.892 120.400 -0.528 0.000 2.744 72 D HA 0.744 5.384 4.640 -0.001 0.000 0.304 72 D C -0.618 175.162 176.300 -0.866 0.000 1.179 72 D CA 0.743 54.352 54.000 -0.653 0.000 1.024 72 D CB 1.673 42.032 40.800 -0.735 0.000 1.453 72 D HN 0.787 nan 8.370 nan 0.000 0.529 73 G N 0.221 108.701 108.800 -0.534 0.000 2.466 73 G HA2 0.017 3.976 3.960 -0.001 0.000 0.316 73 G HA3 0.017 3.976 3.960 -0.001 0.000 0.316 73 G C -2.500 172.385 174.900 -0.025 0.000 1.270 73 G CA -0.413 44.609 45.100 -0.130 0.000 0.982 73 G HN 0.553 nan 8.290 nan 0.000 0.506 74 P HA 0.274 nan 4.420 nan 0.000 0.269 74 P C -0.103 177.323 177.300 0.211 0.000 1.215 74 P CA -0.014 63.158 63.100 0.120 0.000 0.780 74 P CB 0.550 32.296 31.700 0.076 0.000 0.898 75 N N 0.509 119.366 118.700 0.263 0.000 2.514 75 N HA -0.008 4.731 4.740 -0.001 0.000 0.299 75 N C 1.112 176.673 175.510 0.085 0.000 1.292 75 N CA -0.471 52.688 53.050 0.182 0.000 0.963 75 N CB -0.419 38.112 38.487 0.074 0.000 1.124 75 N HN 0.533 nan 8.380 nan 0.000 0.580 76 E N -1.443 118.778 120.200 0.035 0.000 2.219 76 E HA -0.222 4.128 4.350 -0.001 0.000 0.198 76 E C -0.216 176.399 176.600 0.024 0.000 0.998 76 E CA 1.481 57.894 56.400 0.022 0.000 0.818 76 E CB -0.386 29.314 29.700 0.000 0.000 0.741 76 E HN 0.513 nan 8.360 nan 0.000 0.477 77 D N 0.090 120.507 120.400 0.028 0.000 2.339 77 D HA 0.088 4.727 4.640 -0.001 0.000 0.217 77 D C 1.012 177.336 176.300 0.040 0.000 1.050 77 D CA 0.766 54.783 54.000 0.027 0.000 0.856 77 D CB 0.819 41.631 40.800 0.021 0.000 0.922 77 D HN 0.428 nan 8.370 nan 0.000 0.518 78 G N 2.044 110.876 108.800 0.054 0.000 2.143 78 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.248 78 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.248 78 G C 0.006 174.946 174.900 0.066 0.000 0.991 78 G CA 0.167 45.301 45.100 0.056 0.000 0.689 78 G HN 0.460 nan 8.290 nan 0.000 0.522 79 E N 0.102 120.358 120.200 0.092 0.000 2.202 79 E HA 0.730 5.080 4.350 -0.001 0.000 0.272 79 E C 0.260 176.957 176.600 0.163 0.000 0.951 79 E CA -1.286 55.177 56.400 0.104 0.000 0.813 79 E CB 1.251 31.007 29.700 0.094 0.000 1.151 79 E HN 0.047 nan 8.360 nan 0.000 0.398 80 M N 1.992 121.655 119.600 0.105 0.000 2.241 80 M HA 0.388 4.867 4.480 -0.001 0.000 0.335 80 M C -0.278 176.111 176.300 0.148 0.000 1.122 80 M CA -0.373 54.955 55.300 0.046 0.000 1.164 80 M CB -0.387 32.201 32.600 -0.019 0.000 1.459 80 M HN 0.670 nan 8.290 nan 0.000 0.461 81 F N -0.458 119.501 119.950 0.014 0.000 2.662 81 F HA 0.749 5.276 4.527 -0.001 0.000 0.312 81 F C -1.269 174.540 175.800 0.014 0.000 1.113 81 F CA -1.444 56.563 58.000 0.012 0.000 0.951 81 F CB 1.090 40.096 39.000 0.010 0.000 1.344 81 F HN 0.274 nan 8.300 nan 0.000 0.462 82 M N 2.437 122.182 119.600 0.242 0.000 2.367 82 M HA 0.599 5.078 4.480 -0.001 0.000 0.339 82 M C -0.465 175.980 176.300 0.240 0.000 1.177 82 M CA -0.343 55.033 55.300 0.127 0.000 1.068 82 M CB 1.785 34.437 32.600 0.087 0.000 1.602 82 M HN 0.980 nan 8.290 nan 0.000 0.457 83 R N 1.160 121.739 120.500 0.133 0.000 2.764 83 R HA 0.791 5.130 4.340 -0.001 0.000 0.270 83 R C -3.202 173.136 176.300 0.063 0.000 1.014 83 R CA -1.730 54.459 56.100 0.149 0.000 0.904 83 R CB 0.691 31.124 30.300 0.222 0.000 1.236 83 R HN 0.230 nan 8.270 nan 0.000 0.466 84 P HA 0.119 nan 4.420 nan 0.000 0.271 84 P C -0.129 177.162 177.300 -0.015 0.000 1.218 84 P CA 0.086 63.186 63.100 -0.001 0.000 0.780 84 P CB 0.794 32.487 31.700 -0.012 0.000 0.901 85 G N 2.114 110.881 108.800 -0.054 0.000 2.667 85 G HA2 0.429 4.389 3.960 -0.001 0.000 0.250 85 G HA3 0.429 4.389 3.960 -0.001 0.000 0.250 85 G C -0.608 174.231 174.900 -0.103 0.000 1.212 85 G CA -0.444 44.616 45.100 -0.066 0.000 0.874 85 G HN 0.566 nan 8.290 nan 0.000 0.561 86 K N -0.300 120.063 120.400 -0.062 0.000 2.495 86 K HA 0.415 4.735 4.320 -0.001 0.000 0.268 86 K C 0.833 177.427 176.600 -0.011 0.000 1.008 86 K CA -1.037 55.217 56.287 -0.056 0.000 0.882 86 K CB 1.399 33.891 32.500 -0.014 0.000 1.443 86 K HN 0.231 nan 8.250 nan 0.000 0.447 87 L N 0.945 122.163 121.223 -0.008 0.000 2.064 87 L HA -0.288 4.052 4.340 -0.001 0.000 0.216 87 L C 2.430 179.300 176.870 -0.001 0.000 1.077 87 L CA 2.354 57.214 54.840 0.032 0.000 0.766 87 L CB -0.686 41.375 42.059 0.002 0.000 0.890 87 L HN 0.929 nan 8.230 nan 0.000 0.435 88 S N -2.298 113.388 115.700 -0.023 0.000 2.481 88 S HA -0.046 4.424 4.470 -0.001 0.000 0.231 88 S C 0.679 175.234 174.600 -0.075 0.000 0.996 88 S CA 0.039 58.196 58.200 -0.071 0.000 0.942 88 S CB -0.443 62.749 63.200 -0.013 0.000 0.768 88 S HN 0.296 nan 8.310 nan 0.000 0.520 89 D N 1.224 121.650 120.400 0.043 0.000 2.372 89 D HA 0.239 4.879 4.640 -0.001 0.000 0.243 89 D C -0.494 175.833 176.300 0.045 0.000 1.121 89 D CA 0.147 54.227 54.000 0.134 0.000 0.898 89 D CB 0.401 41.334 40.800 0.222 0.000 1.202 89 D HN 0.261 nan 8.370 nan 0.000 0.428 90 Y N 0.340 120.696 120.300 0.093 0.000 2.326 90 Y HA 0.156 4.705 4.550 -0.001 0.000 0.324 90 Y C 0.823 176.817 175.900 0.156 0.000 1.291 90 Y CA -0.691 57.404 58.100 -0.009 0.000 1.348 90 Y CB 0.451 38.881 38.460 -0.051 0.000 1.294 90 Y HN 0.187 nan 8.280 nan 0.000 0.525 91 F N 2.348 122.330 119.950 0.055 0.000 2.608 91 F HA 0.132 4.658 4.527 -0.000 0.000 0.380 91 F C -1.697 174.195 175.800 0.153 0.000 1.083 91 F CA -3.051 54.986 58.000 0.061 0.000 1.266 91 F CB -0.864 38.199 39.000 0.105 0.000 1.076 91 F HN 0.211 nan 8.300 nan 0.000 0.574 92 P HA -0.004 nan 4.420 nan 0.000 0.265 92 P C -0.639 176.755 177.300 0.156 0.000 1.187 92 P CA 0.112 63.337 63.100 0.208 0.000 0.766 92 P CB 0.434 32.227 31.700 0.155 0.000 0.820 93 K N 4.804 125.261 120.400 0.094 0.000 2.234 93 K HA 0.177 4.497 4.320 -0.001 0.000 0.282 93 K C -1.241 175.332 176.600 -0.045 0.000 1.039 93 K CA -1.375 54.944 56.287 0.055 0.000 0.928 93 K CB 0.538 33.072 32.500 0.056 0.000 1.039 93 K HN 0.400 nan 8.250 nan 0.000 0.470 94 P HA -0.142 nan 4.420 nan 0.000 0.220 94 P C -0.566 176.361 177.300 -0.622 0.000 1.148 94 P CA 1.339 64.157 63.100 -0.471 0.000 0.803 94 P CB 0.228 31.511 31.700 -0.695 0.000 0.782 95 Y N -1.152 119.159 120.300 0.019 0.000 2.512 95 Y HA 0.339 4.889 4.550 -0.001 0.000 0.348 95 Y C -1.297 174.611 175.900 0.014 0.000 0.990 95 Y CA -2.534 55.573 58.100 0.011 0.000 1.033 95 Y CB 0.496 38.958 38.460 0.003 0.000 1.259 95 Y HN -0.298 nan 8.280 nan 0.000 0.461 96 P HA -0.097 nan 4.420 nan 0.000 0.218 96 P C -0.776 176.575 177.300 0.085 0.000 1.149 96 P CA 1.417 64.575 63.100 0.097 0.000 0.817 96 P CB 0.546 32.291 31.700 0.074 0.000 0.785 97 N N -3.045 115.714 118.700 0.098 0.000 2.927 97 N HA 0.230 4.970 4.740 -0.001 0.000 0.248 97 N C -2.710 172.826 175.510 0.043 0.000 1.443 97 N CA -1.685 51.401 53.050 0.060 0.000 0.870 97 N CB 0.069 38.575 38.487 0.033 0.000 1.444 97 N HN -0.350 nan 8.380 nan 0.000 0.519 98 P HA -0.081 nan 4.420 nan 0.000 0.222 98 P C 0.228 177.495 177.300 -0.055 0.000 1.147 98 P CA 1.237 64.333 63.100 -0.006 0.000 0.790 98 P CB 0.347 32.056 31.700 0.016 0.000 0.780 99 E N 0.710 120.885 120.200 -0.041 0.000 2.046 99 E HA -0.055 4.295 4.350 -0.001 0.000 0.190 99 E C 2.359 178.897 176.600 -0.104 0.000 0.982 99 E CA 1.475 57.842 56.400 -0.055 0.000 0.800 99 E CB -1.266 28.417 29.700 -0.028 0.000 0.756 99 E HN 0.154 nan 8.360 nan 0.000 0.449 100 A N 1.132 123.891 122.820 -0.101 0.000 1.908 100 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 100 A C 2.379 179.699 177.584 -0.439 0.000 1.181 100 A CA 2.069 54.015 52.037 -0.151 0.000 0.627 100 A CB -0.969 18.015 19.000 -0.027 0.000 0.818 100 A HN 0.281 nan 8.150 nan 0.000 0.445 101 A N -0.314 122.153 122.820 -0.588 0.000 1.883 101 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 101 A C 2.270 179.516 177.584 -0.563 0.000 1.186 101 A CA 1.701 53.105 52.037 -1.056 0.000 0.624 101 A CB -0.482 18.248 19.000 -0.450 0.000 0.822 101 A HN 0.556 nan 8.150 nan 0.000 0.444 102 R N -0.798 119.533 120.500 -0.283 0.000 2.092 102 R HA -0.031 4.308 4.340 -0.001 0.000 0.231 102 R C 2.462 178.676 176.300 -0.143 0.000 1.119 102 R CA 1.100 57.105 56.100 -0.159 0.000 0.970 102 R CB -0.409 29.839 30.300 -0.086 0.000 0.864 102 R HN 0.520 nan 8.270 nan 0.000 0.440 103 A N 0.956 123.683 122.820 -0.155 0.000 1.969 103 A HA -0.054 4.266 4.320 -0.001 0.000 0.218 103 A C 2.143 179.661 177.584 -0.109 0.000 1.169 103 A CA 1.605 53.579 52.037 -0.106 0.000 0.635 103 A CB -0.351 18.597 19.000 -0.087 0.000 0.810 103 A HN 0.379 nan 8.150 nan 0.000 0.445 104 A N -1.095 121.610 122.820 -0.192 0.000 2.238 104 A HA 0.122 4.442 4.320 -0.001 0.000 0.208 104 A C 0.904 178.441 177.584 -0.078 0.000 1.177 104 A CA 0.334 52.296 52.037 -0.125 0.000 0.804 104 A CB -0.153 18.759 19.000 -0.147 0.000 0.823 104 A HN 0.476 nan 8.150 nan 0.000 0.482 105 N N 0.442 119.082 118.700 -0.100 0.000 2.610 105 N HA 0.086 4.825 4.740 -0.001 0.000 0.307 105 N C -0.941 174.558 175.510 -0.018 0.000 1.813 105 N CA -0.221 52.803 53.050 -0.044 0.000 0.901 105 N CB 0.267 38.718 38.487 -0.060 0.000 1.354 105 N HN 0.347 nan 8.380 nan 0.000 0.491 106 N N 0.579 119.272 118.700 -0.011 0.000 2.716 106 N HA -0.262 4.477 4.740 -0.001 0.000 0.250 106 N C 1.064 176.574 175.510 0.001 0.000 1.033 106 N CA 1.165 54.217 53.050 0.003 0.000 0.727 106 N CB -0.965 37.538 38.487 0.026 0.000 0.950 106 N HN 0.677 nan 8.380 nan 0.000 0.541 107 G N -2.629 106.160 108.800 -0.018 0.000 2.241 107 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.244 107 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.244 107 G C 0.285 175.183 174.900 -0.003 0.000 0.998 107 G CA 0.383 45.477 45.100 -0.011 0.000 0.621 107 G HN 1.045 nan 8.290 nan 0.000 0.519 108 A N -0.043 122.777 122.820 0.001 0.000 2.316 108 A HA 0.780 5.100 4.320 -0.001 0.000 0.284 108 A C -0.143 177.435 177.584 -0.010 0.000 1.115 108 A CA -0.086 51.961 52.037 0.016 0.000 0.812 108 A CB 1.190 20.208 19.000 0.030 0.000 1.064 108 A HN 1.405 nan 8.150 nan 0.000 0.489 109 L N 3.803 125.037 121.223 0.018 0.000 2.276 109 L HA 0.533 4.873 4.340 -0.001 0.000 0.286 109 L C -2.427 174.467 176.870 0.041 0.000 1.024 109 L CA -1.954 52.892 54.840 0.010 0.000 0.826 109 L CB 1.037 43.116 42.059 0.033 0.000 1.211 109 L HN 0.342 nan 8.230 nan 0.000 0.422 110 P HA 0.236 nan 4.420 nan 0.000 0.270 110 P C -2.479 174.908 177.300 0.146 0.000 1.242 110 P CA -0.778 62.282 63.100 -0.067 0.000 0.768 110 P CB 0.067 31.476 31.700 -0.485 0.000 0.820 111 P HA 0.047 nan 4.420 nan 0.000 0.272 111 P C -0.322 177.196 177.300 0.363 0.000 1.240 111 P CA -0.098 63.172 63.100 0.283 0.000 0.791 111 P CB 0.723 32.572 31.700 0.248 0.000 0.978 112 D N -0.127 120.420 120.400 0.246 0.000 2.399 112 D HA 0.065 4.705 4.640 -0.001 0.000 0.241 112 D C 0.705 177.121 176.300 0.193 0.000 1.133 112 D CA -0.064 54.064 54.000 0.214 0.000 0.890 112 D CB 0.217 41.099 40.800 0.138 0.000 1.201 112 D HN 0.221 nan 8.370 nan 0.000 0.432 113 L N 2.203 123.511 121.223 0.141 0.000 2.693 113 L HA 0.112 4.451 4.340 -0.001 0.000 0.235 113 L C 1.967 178.820 176.870 -0.028 0.000 1.127 113 L CA -0.201 54.673 54.840 0.056 0.000 0.914 113 L CB 0.113 42.183 42.059 0.018 0.000 1.193 113 L HN 0.371 nan 8.230 nan 0.000 0.502 114 S N 0.045 115.719 115.700 -0.043 0.000 2.392 114 S HA -0.189 4.280 4.470 -0.001 0.000 0.232 114 S C 1.140 175.528 174.600 -0.354 0.000 1.041 114 S CA 1.746 59.815 58.200 -0.219 0.000 1.026 114 S CB -0.219 62.917 63.200 -0.106 0.000 0.845 114 S HN 0.450 nan 8.310 nan 0.000 0.465 115 Y N -0.901 119.385 120.300 -0.023 0.000 2.641 115 Y HA 0.417 4.966 4.550 -0.000 0.000 0.248 115 Y C 1.304 177.178 175.900 -0.043 0.000 1.170 115 Y CA -1.232 56.830 58.100 -0.063 0.000 1.201 115 Y CB -0.112 38.318 38.460 -0.050 0.000 1.232 115 Y HN 0.080 nan 8.280 nan 0.000 0.537 116 I N -0.378 120.259 120.570 0.111 0.000 2.185 116 I HA -0.290 3.880 4.170 -0.001 0.000 0.246 116 I C 2.048 178.216 176.117 0.085 0.000 1.088 116 I CA 1.536 62.898 61.300 0.103 0.000 1.347 116 I CB -0.373 37.679 38.000 0.087 0.000 1.041 116 I HN 0.049 nan 8.210 nan 0.000 0.415 117 V N 0.427 120.363 119.914 0.038 0.000 2.490 117 V HA -0.262 3.857 4.120 -0.001 0.000 0.250 117 V C 2.505 178.606 176.094 0.012 0.000 1.061 117 V CA 2.036 64.346 62.300 0.017 0.000 1.064 117 V CB -0.717 31.069 31.823 -0.062 0.000 0.670 117 V HN 0.409 nan 8.190 nan 0.000 0.461 118 R N -0.500 120.013 120.500 0.022 0.000 2.254 118 R HA 0.211 4.551 4.340 -0.001 0.000 0.195 118 R C 1.921 178.182 176.300 -0.066 0.000 0.957 118 R CA 0.789 56.880 56.100 -0.016 0.000 1.024 118 R CB -0.117 30.192 30.300 0.014 0.000 0.952 118 R HN 0.459 nan 8.270 nan 0.000 0.484 119 A N 0.746 123.550 122.820 -0.026 0.000 2.275 119 A HA 0.144 4.464 4.320 -0.001 0.000 0.212 119 A C 0.241 177.774 177.584 -0.085 0.000 1.201 119 A CA 0.142 52.142 52.037 -0.061 0.000 0.843 119 A CB 0.278 19.281 19.000 0.005 0.000 0.873 119 A HN -0.056 nan 8.150 nan 0.000 0.492 120 R N 0.583 121.038 120.500 -0.076 0.000 2.561 120 R HA 0.298 4.637 4.340 -0.001 0.000 0.297 120 R C -1.173 175.049 176.300 -0.129 0.000 0.969 120 R CA -0.654 55.376 56.100 -0.116 0.000 0.879 120 R CB 0.597 30.885 30.300 -0.021 0.000 1.178 120 R HN 0.394 nan 8.270 nan 0.000 0.445 121 H N 0.504 119.505 119.070 -0.116 0.000 2.928 121 H HA 0.071 4.627 4.556 -0.001 0.000 0.338 121 H C 1.371 176.683 175.328 -0.025 0.000 1.047 121 H CA 2.111 58.118 56.048 -0.068 0.000 1.435 121 H CB 0.921 30.634 29.762 -0.081 0.000 1.428 121 H HN 0.924 nan 8.280 nan 0.000 0.590 122 G N 2.112 111.014 108.800 0.170 0.000 2.232 122 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.226 122 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.226 122 G C 0.951 175.983 174.900 0.220 0.000 0.996 122 G CA 0.448 45.681 45.100 0.222 0.000 0.626 122 G HN 1.230 nan 8.290 nan 0.000 0.509 123 G N 1.282 110.176 108.800 0.156 0.000 2.652 123 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.318 123 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.318 123 G C 1.200 176.180 174.900 0.133 0.000 1.295 123 G CA 1.889 47.051 45.100 0.105 0.000 0.999 123 G HN 1.675 nan 8.290 nan 0.000 0.548 124 E N 0.799 120.986 120.200 -0.020 0.000 2.268 124 E HA -0.090 4.259 4.350 -0.001 0.000 0.195 124 E C 1.654 178.390 176.600 0.228 0.000 0.995 124 E CA 1.754 58.096 56.400 -0.097 0.000 0.836 124 E CB -0.355 28.929 29.700 -0.693 0.000 0.763 124 E HN 0.578 nan 8.360 nan 0.000 0.491 125 D N 0.578 121.203 120.400 0.374 0.000 2.144 125 D HA -0.155 4.485 4.640 -0.001 0.000 0.199 125 D C 1.759 178.296 176.300 0.395 0.000 0.984 125 D CA 1.035 55.379 54.000 0.574 0.000 0.834 125 D CB -0.445 40.670 40.800 0.524 0.000 0.955 125 D HN 0.289 nan 8.370 nan 0.000 0.465 126 Y N 1.768 122.194 120.300 0.210 0.000 2.133 126 Y HA -0.192 4.358 4.550 -0.000 0.000 0.287 126 Y C 2.187 178.153 175.900 0.109 0.000 1.134 126 Y CA 1.079 59.265 58.100 0.142 0.000 1.133 126 Y CB -0.512 38.040 38.460 0.154 0.000 0.987 126 Y HN -0.221 nan 8.280 nan 0.000 0.502 127 V N 0.248 120.128 119.914 -0.058 0.000 2.343 127 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 127 V C 2.238 178.268 176.094 -0.106 0.000 1.051 127 V CA 2.111 64.305 62.300 -0.178 0.000 1.036 127 V CB -1.137 30.694 31.823 0.013 0.000 0.654 127 V HN 0.501 nan 8.190 nan 0.000 0.451 128 F N 1.275 121.181 119.950 -0.073 0.000 2.102 128 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 128 F C 2.589 178.254 175.800 -0.224 0.000 1.105 128 F CA 1.948 59.891 58.000 -0.095 0.000 1.239 128 F CB -0.241 38.713 39.000 -0.077 0.000 0.991 128 F HN 0.070 nan 8.300 nan 0.000 0.474 129 S N 0.536 116.138 115.700 -0.162 0.000 2.382 129 S HA -0.169 4.300 4.470 -0.001 0.000 0.228 129 S C 1.860 176.166 174.600 -0.490 0.000 1.027 129 S CA 1.268 59.175 58.200 -0.488 0.000 0.991 129 S CB -0.610 61.971 63.200 -1.032 0.000 0.823 129 S HN 0.402 nan 8.310 nan 0.000 0.469 130 L N 1.739 122.693 121.223 -0.448 0.000 2.027 130 L HA 0.048 4.388 4.340 -0.001 0.000 0.206 130 L C 1.959 178.660 176.870 -0.281 0.000 1.074 130 L CA 1.582 56.213 54.840 -0.349 0.000 0.745 130 L CB -0.508 41.244 42.059 -0.510 0.000 0.898 130 L HN 0.260 nan 8.230 nan 0.000 0.433 131 L N -0.813 120.272 121.223 -0.230 0.000 2.083 131 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 131 L C 2.120 178.944 176.870 -0.077 0.000 1.083 131 L CA 1.775 56.556 54.840 -0.099 0.000 0.752 131 L CB -0.920 41.046 42.059 -0.156 0.000 0.899 131 L HN 0.536 nan 8.230 nan 0.000 0.433 132 T N -4.764 109.628 114.554 -0.269 0.000 3.086 132 T HA 0.123 4.473 4.350 -0.001 0.000 0.250 132 T C 1.357 176.044 174.700 -0.021 0.000 1.074 132 T CA 0.395 62.372 62.100 -0.205 0.000 0.988 132 T CB 0.368 68.950 68.868 -0.476 0.000 0.988 132 T HN 0.275 nan 8.240 nan 0.000 0.530 133 G N -0.147 108.657 108.800 0.005 0.000 3.233 133 G HA2 0.278 4.238 3.960 -0.001 0.000 0.234 133 G HA3 0.278 4.238 3.960 -0.001 0.000 0.234 133 G C -0.225 174.753 174.900 0.130 0.000 1.137 133 G CA -0.595 44.589 45.100 0.140 0.000 0.763 133 G HN 0.499 nan 8.290 nan 0.000 0.549 134 Y N 0.497 120.861 120.300 0.108 0.000 2.480 134 Y HA 0.352 4.902 4.550 -0.000 0.000 0.338 134 Y C 1.260 177.263 175.900 0.171 0.000 1.220 134 Y CA -0.361 57.821 58.100 0.135 0.000 1.430 134 Y CB 0.598 39.113 38.460 0.092 0.000 1.311 134 Y HN 0.330 nan 8.280 nan 0.000 0.575 135 C N -0.228 119.316 119.300 0.406 0.000 3.314 135 C HA 0.518 4.978 4.460 -0.001 0.000 0.344 135 C C -1.077 174.091 174.990 0.297 0.000 1.461 135 C CA -1.360 57.839 59.018 0.302 0.000 1.249 135 C CB 1.336 29.226 27.740 0.250 0.000 1.632 135 C HN 0.648 nan 8.230 nan 0.000 0.452 136 E N 1.720 122.007 120.200 0.145 0.000 2.366 136 E HA 0.411 4.761 4.350 -0.001 0.000 0.266 136 E C -2.365 174.153 176.600 -0.136 0.000 1.051 136 E CA -1.380 55.054 56.400 0.056 0.000 0.884 136 E CB 0.226 29.932 29.700 0.011 0.000 1.006 136 E HN 0.502 nan 8.360 nan 0.000 0.417 137 P HA 0.048 nan 4.420 nan 0.000 0.267 137 P C -2.208 174.751 177.300 -0.569 0.000 1.200 137 P CA -0.623 62.083 63.100 -0.657 0.000 0.772 137 P CB -0.176 31.389 31.700 -0.225 0.000 0.855 138 P HA 0.074 nan 4.420 nan 0.000 0.274 138 P C -0.550 176.626 177.300 -0.207 0.000 1.256 138 P CA -0.168 62.716 63.100 -0.361 0.000 0.795 138 P CB 0.277 31.788 31.700 -0.315 0.000 1.038 139 T N 0.410 114.889 114.554 -0.126 0.000 2.867 139 T HA 0.335 4.685 4.350 -0.001 0.000 0.297 139 T C 1.317 175.979 174.700 -0.063 0.000 0.989 139 T CA 1.574 63.626 62.100 -0.080 0.000 1.159 139 T CB -0.479 68.356 68.868 -0.054 0.000 0.928 139 T HN 0.831 nan 8.240 nan 0.000 0.538 140 G N 2.249 111.020 108.800 -0.049 0.000 2.176 140 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.232 140 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.232 140 G C 0.079 174.966 174.900 -0.023 0.000 0.986 140 G CA -0.186 44.896 45.100 -0.030 0.000 0.643 140 G HN 0.769 nan 8.290 nan 0.000 0.522 141 V N 2.072 121.961 119.914 -0.042 0.000 2.398 141 V HA 0.717 4.837 4.120 -0.001 0.000 0.286 141 V C 0.320 176.409 176.094 -0.009 0.000 1.026 141 V CA 0.074 62.365 62.300 -0.014 0.000 0.868 141 V CB 1.706 33.513 31.823 -0.026 0.000 0.982 141 V HN 1.002 nan 8.190 nan 0.000 0.443 142 S N 5.993 121.703 115.700 0.018 0.000 2.605 142 S HA 0.769 5.238 4.470 -0.001 0.000 0.308 142 S C -0.983 173.637 174.600 0.033 0.000 1.113 142 S CA -0.770 57.438 58.200 0.014 0.000 1.049 142 S CB 1.220 64.422 63.200 0.004 0.000 1.001 142 S HN 0.460 nan 8.310 nan 0.000 0.480 143 L N 3.573 124.815 121.223 0.032 0.000 2.322 143 L HA 0.586 4.926 4.340 -0.001 0.000 0.279 143 L C 0.876 177.744 176.870 -0.003 0.000 1.036 143 L CA -1.154 53.706 54.840 0.035 0.000 0.807 143 L CB 1.356 43.445 42.059 0.050 0.000 1.226 143 L HN 0.836 nan 8.230 nan 0.000 0.433 144 R N 1.064 121.566 120.500 0.003 0.000 2.863 144 R HA 0.141 4.480 4.340 -0.001 0.000 0.273 144 R C -0.417 175.858 176.300 -0.042 0.000 1.057 144 R CA -0.473 55.620 56.100 -0.011 0.000 1.191 144 R CB 0.338 30.640 30.300 0.004 0.000 1.104 144 R HN 0.465 nan 8.270 nan 0.000 0.519 145 E N -0.343 119.832 120.200 -0.042 0.000 2.414 145 E HA 0.160 4.510 4.350 -0.001 0.000 0.263 145 E C 0.658 177.221 176.600 -0.063 0.000 1.000 145 E CA 1.107 57.468 56.400 -0.065 0.000 0.914 145 E CB 0.719 30.395 29.700 -0.039 0.000 0.948 145 E HN 0.834 nan 8.360 nan 0.000 0.444 146 G N 2.488 111.222 108.800 -0.110 0.000 2.232 146 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.226 146 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.226 146 G C 0.077 174.948 174.900 -0.049 0.000 0.996 146 G CA -0.370 44.707 45.100 -0.039 0.000 0.626 146 G HN 0.377 nan 8.290 nan 0.000 0.509 147 L N 0.449 121.577 121.223 -0.158 0.000 2.334 147 L HA 0.743 5.083 4.340 -0.001 0.000 0.275 147 L C -0.163 176.518 176.870 -0.315 0.000 1.036 147 L CA -1.268 53.526 54.840 -0.077 0.000 0.807 147 L CB 1.184 43.251 42.059 0.012 0.000 1.231 147 L HN 0.117 nan 8.230 nan 0.000 0.438 148 Y N 0.784 121.148 120.300 0.107 0.000 2.485 148 Y HA 0.339 4.889 4.550 -0.001 0.000 0.345 148 Y C -0.322 175.706 175.900 0.213 0.000 0.998 148 Y CA -0.798 57.413 58.100 0.184 0.000 1.059 148 Y CB 1.699 40.295 38.460 0.226 0.000 1.234 148 Y HN 0.281 nan 8.280 nan 0.000 0.461 149 F N 4.168 124.278 119.950 0.266 0.000 2.445 149 F HA 0.343 4.870 4.527 -0.001 0.000 0.359 149 F C -0.171 175.742 175.800 0.189 0.000 1.101 149 F CA -0.050 58.063 58.000 0.188 0.000 1.177 149 F CB 0.302 39.377 39.000 0.125 0.000 1.110 149 F HN 0.472 nan 8.300 nan 0.000 0.522 150 N N 8.449 126.818 118.700 -0.551 0.000 2.558 150 N HA 0.241 4.981 4.740 -0.001 0.000 0.285 150 N C -2.239 172.938 175.510 -0.555 0.000 1.112 150 N CA -1.811 50.974 53.050 -0.442 0.000 0.857 150 N CB 2.325 40.504 38.487 -0.513 0.000 1.376 150 N HN 0.260 nan 8.380 nan 0.000 0.526 151 P HA -0.118 nan 4.420 nan 0.000 0.221 151 P C 0.606 177.688 177.300 -0.362 0.000 1.145 151 P CA 1.101 63.962 63.100 -0.399 0.000 0.795 151 P CB 0.216 31.805 31.700 -0.184 0.000 0.775 152 Y N -1.737 118.535 120.300 -0.045 0.000 2.490 152 Y HA 0.172 4.722 4.550 -0.001 0.000 0.285 152 Y C 1.434 177.464 175.900 0.218 0.000 1.117 152 Y CA -0.206 57.946 58.100 0.087 0.000 1.262 152 Y CB -0.593 37.910 38.460 0.072 0.000 1.043 152 Y HN -0.164 nan 8.280 nan 0.000 0.553 153 F N 2.947 122.951 119.950 0.089 0.000 2.443 153 F HA 0.326 4.853 4.527 -0.000 0.000 0.353 153 F C -2.325 173.499 175.800 0.039 0.000 1.101 153 F CA -3.796 54.276 58.000 0.120 0.000 1.226 153 F CB 0.544 39.551 39.000 0.011 0.000 1.140 153 F HN -0.208 nan 8.300 nan 0.000 0.557 154 P HA 0.182 nan 4.420 nan 0.000 0.262 154 P C 0.360 177.438 177.300 -0.370 0.000 1.199 154 P CA 1.473 64.285 63.100 -0.480 0.000 0.763 154 P CB 0.421 31.797 31.700 -0.541 0.000 0.790 155 G N 3.323 112.031 108.800 -0.153 0.000 2.225 155 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.254 155 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.254 155 G C 0.655 175.562 174.900 0.012 0.000 0.988 155 G CA 0.426 45.501 45.100 -0.041 0.000 0.625 155 G HN 0.474 nan 8.290 nan 0.000 0.527 156 Q N -2.432 117.354 119.800 -0.023 0.000 2.305 156 Q HA -0.171 4.168 4.340 -0.001 0.000 0.203 156 Q C 0.747 176.663 176.000 -0.140 0.000 0.663 156 Q CA 2.292 57.967 55.803 -0.215 0.000 1.389 156 Q CB -2.080 26.409 28.738 -0.416 0.000 1.566 156 Q HN 2.270 nan 8.270 nan 0.000 0.755 157 A N 0.360 123.283 122.820 0.171 0.000 2.293 157 A HA 0.724 5.044 4.320 -0.001 0.000 0.312 157 A C -0.589 177.111 177.584 0.194 0.000 1.309 157 A CA -0.473 51.666 52.037 0.170 0.000 0.839 157 A CB 0.712 19.811 19.000 0.166 0.000 1.155 157 A HN 0.318 nan 8.150 nan 0.000 0.501 158 I N 2.151 122.710 120.570 -0.019 0.000 2.525 158 I HA 0.552 4.722 4.170 -0.001 0.000 0.301 158 I C 1.170 177.272 176.117 -0.026 0.000 0.992 158 I CA -0.522 60.543 61.300 -0.391 0.000 1.162 158 I CB 2.159 39.714 38.000 -0.741 0.000 1.332 158 I HN 0.610 nan 8.210 nan 0.000 0.458 159 G N 6.494 115.250 108.800 -0.073 0.000 3.088 159 G HA2 0.070 4.029 3.960 -0.001 0.000 0.212 159 G HA3 0.070 4.029 3.960 -0.001 0.000 0.212 159 G C 0.352 175.304 174.900 0.087 0.000 1.173 159 G CA -0.193 44.956 45.100 0.081 0.000 0.779 159 G HN 0.519 nan 8.290 nan 0.000 0.540 160 M N 1.699 121.307 119.600 0.014 0.000 2.205 160 M HA 0.712 5.191 4.480 -0.001 0.000 0.344 160 M C -0.068 176.047 176.300 -0.308 0.000 1.085 160 M CA -0.713 54.553 55.300 -0.057 0.000 1.001 160 M CB 1.624 34.240 32.600 0.026 0.000 1.626 160 M HN 0.014 nan 8.290 nan 0.000 0.442 161 A N 6.195 128.612 122.820 -0.671 0.000 2.351 161 A HA 0.600 4.920 4.320 -0.001 0.000 0.257 161 A C -2.522 174.540 177.584 -0.869 0.000 1.087 161 A CA -1.415 49.828 52.037 -1.324 0.000 0.798 161 A CB -0.536 17.852 19.000 -1.020 0.000 1.033 161 A HN 0.636 nan 8.150 nan 0.000 0.488 162 P HA -0.002 nan 4.420 nan 0.000 0.255 162 P C -1.751 175.346 177.300 -0.338 0.000 1.173 162 P CA -0.302 62.233 63.100 -0.943 0.000 0.780 162 P CB 0.219 31.487 31.700 -0.721 0.000 0.758 163 P HA 0.025 nan 4.420 nan 0.000 0.230 163 P C 0.378 177.597 177.300 -0.136 0.000 1.168 163 P CA 0.881 63.924 63.100 -0.095 0.000 0.793 163 P CB 0.386 32.054 31.700 -0.054 0.000 0.851 164 I N -2.433 118.047 120.570 -0.151 0.000 2.846 164 I HA 0.702 4.872 4.170 -0.001 0.000 0.307 164 I C -0.938 175.055 176.117 -0.206 0.000 1.053 164 I CA -1.581 59.511 61.300 -0.346 0.000 1.050 164 I CB 2.073 39.934 38.000 -0.231 0.000 1.239 164 I HN -0.158 nan 8.210 nan 0.000 0.439 165 Y N 0.464 120.724 120.300 -0.066 0.000 2.779 165 Y HA 0.462 5.012 4.550 -0.001 0.000 0.340 165 Y C -1.110 174.765 175.900 -0.041 0.000 1.252 165 Y CA -1.588 56.481 58.100 -0.052 0.000 1.072 165 Y CB -0.088 38.335 38.460 -0.061 0.000 1.343 165 Y HN 0.489 nan 8.280 nan 0.000 0.450 166 N N 1.983 120.792 118.700 0.181 0.000 2.357 166 N HA 0.041 4.781 4.740 -0.001 0.000 0.257 166 N C -0.214 175.365 175.510 0.116 0.000 1.250 166 N CA 1.442 54.554 53.050 0.103 0.000 0.862 166 N CB -0.045 38.498 38.487 0.094 0.000 1.066 166 N HN 0.864 nan 8.380 nan 0.000 0.468 167 E N -1.493 118.712 120.200 0.008 0.000 3.070 167 E HA -0.212 4.138 4.350 -0.001 0.000 0.285 167 E C 0.641 177.195 176.600 -0.076 0.000 0.972 167 E CA 0.213 56.598 56.400 -0.026 0.000 0.915 167 E CB -1.505 28.212 29.700 0.028 0.000 1.466 167 E HN 0.378 nan 8.360 nan 0.000 0.432 168 V N 0.130 119.885 119.914 -0.265 0.000 2.688 168 V HA -0.049 4.070 4.120 -0.001 0.000 0.256 168 V C 0.859 176.765 176.094 -0.313 0.000 1.084 168 V CA 2.205 64.216 62.300 -0.482 0.000 1.103 168 V CB -0.196 31.050 31.823 -0.961 0.000 0.688 168 V HN 0.318 nan 8.190 nan 0.000 0.480 169 L N -2.606 118.417 121.223 -0.333 0.000 2.838 169 L HA 0.666 5.006 4.340 -0.001 0.000 0.266 169 L C -1.423 175.204 176.870 -0.405 0.000 1.040 169 L CA -1.071 53.557 54.840 -0.354 0.000 0.906 169 L CB 1.944 43.737 42.059 -0.444 0.000 1.501 169 L HN -0.078 nan 8.230 nan 0.000 0.407 170 E N 1.100 121.096 120.200 -0.339 0.000 2.158 170 E HA 0.506 4.856 4.350 -0.001 0.000 0.271 170 E C -1.596 174.846 176.600 -0.263 0.000 0.911 170 E CA -0.586 55.662 56.400 -0.252 0.000 0.767 170 E CB 1.977 31.611 29.700 -0.110 0.000 1.120 170 E HN 0.319 nan 8.360 nan 0.000 0.405 171 F N 2.581 122.519 119.950 -0.019 0.000 2.389 171 F HA 0.007 4.534 4.527 -0.000 0.000 0.337 171 F C 1.803 177.605 175.800 0.002 0.000 1.112 171 F CA -0.597 57.397 58.000 -0.010 0.000 1.192 171 F CB 0.626 39.623 39.000 -0.005 0.000 1.185 171 F HN 0.522 nan 8.300 nan 0.000 0.552 172 D N 0.291 120.837 120.400 0.244 0.000 2.351 172 D HA -0.182 4.457 4.640 -0.001 0.000 0.216 172 D C 0.642 177.008 176.300 0.110 0.000 0.968 172 D CA 1.103 55.189 54.000 0.144 0.000 0.899 172 D CB -0.519 40.370 40.800 0.149 0.000 0.907 172 D HN 0.619 nan 8.370 nan 0.000 0.514 173 D N -1.784 118.688 120.400 0.121 0.000 2.440 173 D HA 0.225 4.864 4.640 -0.001 0.000 0.216 173 D C 1.622 177.964 176.300 0.069 0.000 1.150 173 D CA 0.172 54.210 54.000 0.064 0.000 0.832 173 D CB -0.004 40.804 40.800 0.013 0.000 0.992 173 D HN 0.236 nan 8.370 nan 0.000 0.502 174 G N 0.168 109.033 108.800 0.108 0.000 2.212 174 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.266 174 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.266 174 G C 0.557 175.526 174.900 0.115 0.000 0.978 174 G CA 0.470 45.627 45.100 0.095 0.000 0.632 174 G HN 0.454 nan 8.290 nan 0.000 0.537 175 T N 3.378 118.009 114.554 0.129 0.000 2.866 175 T HA 0.364 4.714 4.350 -0.001 0.000 0.293 175 T C -1.887 172.944 174.700 0.219 0.000 1.005 175 T CA 0.241 62.408 62.100 0.112 0.000 1.162 175 T CB 0.841 69.687 68.868 -0.035 0.000 0.968 175 T HN 0.177 nan 8.240 nan 0.000 0.530 176 P HA 0.155 nan 4.420 nan 0.000 0.258 176 P C -0.433 176.986 177.300 0.198 0.000 1.187 176 P CA -0.087 63.092 63.100 0.132 0.000 0.767 176 P CB 0.221 31.971 31.700 0.083 0.000 0.770 177 A N 3.331 126.256 122.820 0.175 0.000 3.074 177 A HA 0.232 4.552 4.320 -0.001 0.000 0.251 177 A C 0.892 178.523 177.584 0.079 0.000 1.695 177 A CA -0.178 51.950 52.037 0.153 0.000 1.343 177 A CB -1.186 17.739 19.000 -0.125 0.000 1.078 177 A HN 0.525 nan 8.150 nan 0.000 0.644 178 T N -2.548 112.070 114.554 0.107 0.000 2.860 178 T HA 0.263 4.612 4.350 -0.001 0.000 0.299 178 T C 1.248 175.986 174.700 0.063 0.000 1.045 178 T CA -0.029 62.115 62.100 0.074 0.000 1.071 178 T CB 0.616 69.530 68.868 0.077 0.000 0.985 178 T HN 0.441 nan 8.240 nan 0.000 0.537 179 M N 1.746 121.368 119.600 0.037 0.000 2.082 179 M HA -0.189 4.291 4.480 -0.001 0.000 0.258 179 M C 2.396 178.699 176.300 0.004 0.000 1.069 179 M CA 2.586 57.886 55.300 0.001 0.000 1.102 179 M CB -0.559 32.046 32.600 0.008 0.000 1.336 179 M HN 0.929 nan 8.290 nan 0.000 0.404 180 S N -0.627 115.093 115.700 0.034 0.000 2.399 180 S HA -0.238 4.232 4.470 -0.001 0.000 0.231 180 S C 1.748 176.463 174.600 0.192 0.000 1.022 180 S CA 1.463 59.712 58.200 0.082 0.000 0.983 180 S CB -0.539 62.749 63.200 0.147 0.000 0.803 180 S HN 0.685 nan 8.310 nan 0.000 0.480 181 Q N 1.324 121.216 119.800 0.154 0.000 2.083 181 Q HA 0.058 4.398 4.340 -0.001 0.000 0.198 181 Q C 2.004 178.131 176.000 0.213 0.000 0.969 181 Q CA 1.730 57.630 55.803 0.163 0.000 0.838 181 Q CB -0.761 28.068 28.738 0.152 0.000 0.900 181 Q HN 0.423 nan 8.270 nan 0.000 0.436 182 V N 0.793 120.844 119.914 0.229 0.000 2.358 182 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 182 V C 2.278 178.492 176.094 0.200 0.000 1.047 182 V CA 1.716 64.174 62.300 0.264 0.000 1.035 182 V CB -1.172 30.708 31.823 0.095 0.000 0.658 182 V HN 0.530 nan 8.190 nan 0.000 0.452 183 A N -0.188 122.716 122.820 0.139 0.000 1.877 183 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 183 A C 2.365 180.212 177.584 0.438 0.000 1.186 183 A CA 2.004 54.121 52.037 0.132 0.000 0.620 183 A CB -0.527 18.315 19.000 -0.263 0.000 0.822 183 A HN 0.401 nan 8.150 nan 0.000 0.443 184 K N -0.054 120.685 120.400 0.566 0.000 2.057 184 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 184 K C 1.188 178.025 176.600 0.396 0.000 1.049 184 K CA 1.952 58.534 56.287 0.492 0.000 0.931 184 K CB -0.434 32.182 32.500 0.194 0.000 0.714 184 K HN 0.457 nan 8.250 nan 0.000 0.440 185 D N 0.457 121.011 120.400 0.256 0.000 2.123 185 D HA -0.120 4.520 4.640 -0.001 0.000 0.200 185 D C 1.898 178.346 176.300 0.246 0.000 0.976 185 D CA 0.663 54.773 54.000 0.183 0.000 0.831 185 D CB -0.186 40.635 40.800 0.034 0.000 0.974 185 D HN 0.037 nan 8.370 nan 0.000 0.469 186 V N 0.578 120.650 119.914 0.263 0.000 2.515 186 V HA -0.210 3.910 4.120 -0.001 0.000 0.250 186 V C 2.348 178.615 176.094 0.289 0.000 1.058 186 V CA 1.339 63.812 62.300 0.289 0.000 1.064 186 V CB -0.274 31.680 31.823 0.218 0.000 0.675 186 V HN 0.251 nan 8.190 nan 0.000 0.461 187 C N -0.442 119.006 119.300 0.247 0.000 2.440 187 C HA -0.107 4.353 4.460 -0.001 0.000 0.278 187 C C 2.782 177.754 174.990 -0.029 0.000 1.295 187 C CA 1.653 60.735 59.018 0.107 0.000 1.738 187 C CB -1.244 26.598 27.740 0.169 0.000 1.987 187 C HN 0.656 nan 8.230 nan 0.000 0.492 188 T N 0.828 115.435 114.554 0.088 0.000 2.777 188 T HA -0.155 4.195 4.350 -0.001 0.000 0.266 188 T C 1.484 176.202 174.700 0.030 0.000 1.040 188 T CA 1.520 63.635 62.100 0.026 0.000 1.141 188 T CB -0.416 68.546 68.868 0.156 0.000 0.868 188 T HN 0.564 nan 8.240 nan 0.000 0.444 189 F N 1.768 121.743 119.950 0.041 0.000 2.171 189 F HA 0.040 4.567 4.527 -0.000 0.000 0.300 189 F C 1.817 177.707 175.800 0.148 0.000 1.090 189 F CA 0.974 59.052 58.000 0.130 0.000 1.293 189 F CB -0.507 38.606 39.000 0.189 0.000 1.013 189 F HN 0.044 nan 8.300 nan 0.000 0.486 190 L N -0.018 121.154 121.223 -0.084 0.000 2.141 190 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 190 L C 2.602 179.299 176.870 -0.287 0.000 1.094 190 L CA 1.382 56.084 54.840 -0.231 0.000 0.763 190 L CB -0.602 41.428 42.059 -0.049 0.000 0.908 190 L HN 0.122 nan 8.230 nan 0.000 0.437 191 R N -0.105 120.237 120.500 -0.263 0.000 2.066 191 R HA -0.244 4.096 4.340 -0.001 0.000 0.232 191 R C 2.159 178.259 176.300 -0.334 0.000 1.131 191 R CA 1.735 57.643 56.100 -0.319 0.000 0.955 191 R CB -0.758 29.254 30.300 -0.480 0.000 0.851 191 R HN 0.406 nan 8.270 nan 0.000 0.432 192 W N 0.737 121.758 121.300 -0.466 0.000 2.358 192 W HA -0.059 4.601 4.660 -0.000 0.000 0.303 192 W C 1.891 178.153 176.519 -0.429 0.000 1.208 192 W CA 2.038 59.130 57.345 -0.421 0.000 1.274 192 W CB -0.563 28.659 29.460 -0.396 0.000 1.138 192 W HN 0.211 nan 8.180 nan 0.000 0.515 193 A N 0.722 123.062 122.820 -0.801 0.000 1.933 193 A HA -0.026 4.294 4.320 -0.001 0.000 0.218 193 A C 2.088 179.153 177.584 -0.866 0.000 1.175 193 A CA 2.365 53.773 52.037 -1.048 0.000 0.628 193 A CB -1.428 17.087 19.000 -0.809 0.000 0.814 193 A HN 0.453 nan 8.150 nan 0.000 0.444 194 A N -1.377 121.082 122.820 -0.602 0.000 2.072 194 A HA 0.155 4.475 4.320 -0.001 0.000 0.216 194 A C 1.136 178.519 177.584 -0.336 0.000 1.156 194 A CA 1.247 53.019 52.037 -0.442 0.000 0.701 194 A CB -0.078 18.820 19.000 -0.169 0.000 0.816 194 A HN 0.550 nan 8.150 nan 0.000 0.458 195 E N -0.347 119.605 120.200 -0.413 0.000 3.544 195 E HA 0.157 4.507 4.350 -0.001 0.000 0.264 195 E C -2.265 174.122 176.600 -0.355 0.000 1.225 195 E CA -1.352 54.882 56.400 -0.277 0.000 1.045 195 E CB 1.045 30.679 29.700 -0.110 0.000 1.338 195 E HN 0.176 nan 8.360 nan 0.000 0.395 196 P HA -0.188 nan 4.420 nan 0.000 0.225 196 P C 0.835 178.082 177.300 -0.088 0.000 1.148 196 P CA 0.938 63.707 63.100 -0.551 0.000 0.779 196 P CB 0.244 31.523 31.700 -0.701 0.000 0.780 197 E N -0.708 119.450 120.200 -0.071 0.000 2.502 197 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 197 E C 1.758 178.407 176.600 0.081 0.000 1.062 197 E CA 0.117 56.538 56.400 0.034 0.000 0.867 197 E CB -1.214 28.474 29.700 -0.022 0.000 0.888 197 E HN 0.361 nan 8.360 nan 0.000 0.510 198 H N 2.576 121.636 119.070 -0.018 0.000 2.267 198 H HA -0.192 4.363 4.556 -0.000 0.000 0.291 198 H C 0.716 176.085 175.328 0.068 0.000 1.094 198 H CA 2.558 58.608 56.048 0.002 0.000 1.227 198 H CB 0.096 29.834 29.762 -0.040 0.000 1.351 198 H HN 0.145 nan 8.280 nan 0.000 0.483 199 D N -0.945 119.665 120.400 0.350 0.000 2.144 199 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 199 D C 2.310 178.720 176.300 0.184 0.000 0.978 199 D CA 1.054 55.224 54.000 0.282 0.000 0.833 199 D CB -0.656 40.346 40.800 0.335 0.000 0.961 199 D HN 0.635 nan 8.370 nan 0.000 0.470 200 H N 0.725 119.834 119.070 0.065 0.000 2.357 200 H HA -0.068 4.488 4.556 -0.001 0.000 0.301 200 H C 2.235 177.555 175.328 -0.012 0.000 1.082 200 H CA 1.140 57.205 56.048 0.027 0.000 1.342 200 H CB 0.349 30.129 29.762 0.030 0.000 1.389 200 H HN 0.062 nan 8.280 nan 0.000 0.511 201 R N 0.882 121.396 120.500 0.023 0.000 2.120 201 R HA -0.089 4.250 4.340 -0.001 0.000 0.234 201 R C 1.857 178.118 176.300 -0.065 0.000 1.123 201 R CA 1.572 57.619 56.100 -0.088 0.000 0.975 201 R CB -0.178 30.056 30.300 -0.111 0.000 0.866 201 R HN 0.247 nan 8.270 nan 0.000 0.446 202 K N 0.469 120.831 120.400 -0.063 0.000 2.155 202 K HA -0.056 4.263 4.320 -0.001 0.000 0.203 202 K C 2.295 178.900 176.600 0.007 0.000 1.052 202 K CA 1.068 57.324 56.287 -0.051 0.000 0.948 202 K CB -0.121 32.331 32.500 -0.080 0.000 0.728 202 K HN 0.198 nan 8.250 nan 0.000 0.448 203 R N 1.044 121.577 120.500 0.056 0.000 2.081 203 R HA -0.047 4.293 4.340 -0.001 0.000 0.235 203 R C 2.130 178.466 176.300 0.060 0.000 1.131 203 R CA 1.293 57.438 56.100 0.075 0.000 0.960 203 R CB -0.034 30.341 30.300 0.125 0.000 0.856 203 R HN 0.142 nan 8.270 nan 0.000 0.436 204 M N -0.570 119.060 119.600 0.049 0.000 2.254 204 M HA -0.024 4.456 4.480 -0.001 0.000 0.265 204 M C 2.247 178.538 176.300 -0.015 0.000 1.066 204 M CA 1.540 56.840 55.300 0.000 0.000 1.123 204 M CB -0.208 32.344 32.600 -0.080 0.000 1.388 204 M HN 0.377 nan 8.290 nan 0.000 0.425 205 G N 0.726 109.513 108.800 -0.022 0.000 2.418 205 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 205 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 205 G C 1.405 176.299 174.900 -0.011 0.000 1.158 205 G CA 0.672 45.757 45.100 -0.024 0.000 0.771 205 G HN 0.344 nan 8.290 nan 0.000 0.545 206 L N 0.584 121.807 121.223 0.000 0.000 2.017 206 L HA 0.057 4.397 4.340 -0.001 0.000 0.208 206 L C 2.712 179.585 176.870 0.005 0.000 1.073 206 L CA 2.091 56.934 54.840 0.006 0.000 0.745 206 L CB -0.529 41.539 42.059 0.014 0.000 0.894 206 L HN 0.143 nan 8.230 nan 0.000 0.432 207 K N -1.138 119.267 120.400 0.008 0.000 2.057 207 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 207 K C 2.130 178.730 176.600 0.000 0.000 1.049 207 K CA 1.695 57.986 56.287 0.007 0.000 0.931 207 K CB -0.365 32.143 32.500 0.013 0.000 0.714 207 K HN 0.351 nan 8.250 nan 0.000 0.440 208 M N 1.230 120.826 119.600 -0.006 0.000 2.086 208 M HA -0.165 4.315 4.480 -0.001 0.000 0.261 208 M C 1.913 178.208 176.300 -0.009 0.000 1.067 208 M CA 1.673 56.967 55.300 -0.011 0.000 1.116 208 M CB -0.406 32.183 32.600 -0.020 0.000 1.348 208 M HN 0.177 nan 8.290 nan 0.000 0.407 209 L N -0.004 121.214 121.223 -0.009 0.000 2.046 209 L HA -0.257 4.083 4.340 -0.001 0.000 0.208 209 L C 2.492 179.359 176.870 -0.004 0.000 1.077 209 L CA 1.080 55.915 54.840 -0.008 0.000 0.747 209 L CB -0.718 41.336 42.059 -0.007 0.000 0.896 209 L HN 0.340 nan 8.230 nan 0.000 0.432 210 L N -1.329 119.894 121.223 -0.001 0.000 2.046 210 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 210 L C 2.727 179.598 176.870 0.002 0.000 1.077 210 L CA 0.963 55.804 54.840 0.001 0.000 0.747 210 L CB -0.387 41.674 42.059 0.004 0.000 0.896 210 L HN 0.317 nan 8.230 nan 0.000 0.432 211 M N -1.225 118.375 119.600 0.001 0.000 2.132 211 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 211 M C 2.300 178.601 176.300 0.001 0.000 1.065 211 M CA 1.655 56.956 55.300 0.002 0.000 1.122 211 M CB -0.720 31.880 32.600 0.000 0.000 1.365 211 M HN 0.236 nan 8.290 nan 0.000 0.411 212 M N -0.662 118.936 119.600 -0.002 0.000 2.254 212 M HA -0.004 4.476 4.480 -0.001 0.000 0.265 212 M C 2.200 178.498 176.300 -0.003 0.000 1.066 212 M CA 1.249 56.546 55.300 -0.004 0.000 1.123 212 M CB -1.846 30.747 32.600 -0.011 0.000 1.388 212 M HN 0.335 nan 8.290 nan 0.000 0.425 213 G N -0.027 108.772 108.800 -0.002 0.000 2.470 213 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.220 213 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.220 213 G C 1.551 176.454 174.900 0.007 0.000 1.121 213 G CA 0.612 45.712 45.100 -0.000 0.000 0.766 213 G HN 0.408 nan 8.290 nan 0.000 0.553 214 L N -0.299 120.929 121.223 0.008 0.000 2.185 214 L HA 0.394 4.733 4.340 -0.001 0.000 0.198 214 L C 2.563 179.444 176.870 0.019 0.000 1.079 214 L CA 0.856 55.704 54.840 0.013 0.000 0.780 214 L CB -0.417 41.648 42.059 0.010 0.000 0.955 214 L HN 0.095 nan 8.230 nan 0.000 0.462 215 L N -0.572 120.661 121.223 0.016 0.000 2.131 215 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 215 L C 2.509 179.398 176.870 0.032 0.000 1.092 215 L CA 1.178 56.031 54.840 0.021 0.000 0.759 215 L CB -0.542 41.526 42.059 0.014 0.000 0.903 215 L HN 0.349 nan 8.230 nan 0.000 0.435 216 L N -0.152 121.086 121.223 0.025 0.000 2.056 216 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 216 L C -0.068 176.846 176.870 0.073 0.000 1.078 216 L CA 1.251 56.108 54.840 0.029 0.000 0.749 216 L CB -1.467 40.586 42.059 -0.009 0.000 0.901 216 L HN 0.227 nan 8.230 nan 0.000 0.433 217 P HA -0.144 nan 4.420 nan 0.000 0.219 217 P C 1.887 179.266 177.300 0.133 0.000 1.150 217 P CA 1.316 64.493 63.100 0.130 0.000 0.814 217 P CB 0.152 31.902 31.700 0.083 0.000 0.787 218 L N -0.627 120.643 121.223 0.079 0.000 2.027 218 L HA -0.118 4.222 4.340 -0.001 0.000 0.206 218 L C 2.713 179.621 176.870 0.064 0.000 1.074 218 L CA 1.291 56.164 54.840 0.054 0.000 0.745 218 L CB -1.127 40.951 42.059 0.031 0.000 0.898 218 L HN -0.183 nan 8.230 nan 0.000 0.433 219 V N -1.110 118.853 119.914 0.082 0.000 2.427 219 V HA -0.317 3.803 4.120 -0.001 0.000 0.248 219 V C 2.228 178.405 176.094 0.138 0.000 1.051 219 V CA 1.645 63.999 62.300 0.090 0.000 1.048 219 V CB -0.682 31.190 31.823 0.081 0.000 0.666 219 V HN 0.395 nan 8.190 nan 0.000 0.456 220 Y N 1.558 121.868 120.300 0.017 0.000 2.224 220 Y HA -0.198 4.352 4.550 -0.001 0.000 0.289 220 Y C 2.354 178.275 175.900 0.034 0.000 1.146 220 Y CA 1.190 59.299 58.100 0.015 0.000 1.182 220 Y CB -0.638 37.822 38.460 0.000 0.000 0.983 220 Y HN 0.162 nan 8.280 nan 0.000 0.524 221 A N 0.010 122.810 122.820 -0.032 0.000 1.930 221 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 221 A C 2.319 179.883 177.584 -0.034 0.000 1.175 221 A CA 1.778 53.756 52.037 -0.099 0.000 0.627 221 A CB -0.731 18.256 19.000 -0.022 0.000 0.815 221 A HN 0.545 nan 8.150 nan 0.000 0.443 222 M N -0.714 118.893 119.600 0.011 0.000 2.159 222 M HA -0.135 4.344 4.480 -0.001 0.000 0.263 222 M C 2.299 178.671 176.300 0.121 0.000 1.063 222 M CA 1.605 56.937 55.300 0.052 0.000 1.110 222 M CB -0.244 32.381 32.600 0.042 0.000 1.374 222 M HN 0.344 nan 8.290 nan 0.000 0.411 223 K N 0.797 121.251 120.400 0.089 0.000 2.025 223 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 223 K C 1.951 178.648 176.600 0.161 0.000 1.049 223 K CA 1.381 57.764 56.287 0.159 0.000 0.933 223 K CB -0.132 32.425 32.500 0.096 0.000 0.714 223 K HN 0.235 nan 8.250 nan 0.000 0.438 224 R N -0.097 120.371 120.500 -0.054 0.000 2.096 224 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 224 R C 2.338 178.680 176.300 0.071 0.000 1.127 224 R CA 1.556 57.622 56.100 -0.057 0.000 0.968 224 R CB -1.024 29.123 30.300 -0.256 0.000 0.861 224 R HN 0.519 nan 8.270 nan 0.000 0.440 225 H N 1.534 120.601 119.070 -0.005 0.000 2.293 225 H HA -0.061 4.495 4.556 -0.001 0.000 0.300 225 H C 1.884 177.230 175.328 0.031 0.000 1.082 225 H CA 1.844 57.896 56.048 0.007 0.000 1.308 225 H CB 0.227 29.988 29.762 -0.003 0.000 1.375 225 H HN -0.127 nan 8.280 nan 0.000 0.495 226 K N -0.077 120.381 120.400 0.097 0.000 2.026 226 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 226 K C 2.174 178.723 176.600 -0.084 0.000 1.048 226 K CA 1.425 57.705 56.287 -0.013 0.000 0.929 226 K CB -0.826 31.712 32.500 0.063 0.000 0.713 226 K HN 0.465 nan 8.250 nan 0.000 0.439 227 W N 1.969 123.235 121.300 -0.056 0.000 2.525 227 W HA -0.114 4.546 4.660 -0.001 0.000 0.259 227 W C 2.423 178.901 176.519 -0.068 0.000 1.253 227 W CA 1.410 58.724 57.345 -0.052 0.000 1.262 227 W CB -0.462 28.977 29.460 -0.035 0.000 1.122 227 W HN 0.189 nan 8.180 nan 0.000 0.607 228 S N -0.651 115.098 115.700 0.081 0.000 2.400 228 S HA -0.204 4.266 4.470 -0.001 0.000 0.232 228 S C 1.763 176.350 174.600 -0.023 0.000 1.025 228 S CA 1.523 59.732 58.200 0.015 0.000 0.993 228 S CB -1.027 62.143 63.200 -0.050 0.000 0.808 228 S HN 0.083 nan 8.310 nan 0.000 0.478 229 V N 1.804 121.671 119.914 -0.079 0.000 2.407 229 V HA -0.104 4.016 4.120 -0.001 0.000 0.248 229 V C 2.480 178.536 176.094 -0.063 0.000 1.055 229 V CA 1.811 64.057 62.300 -0.091 0.000 1.049 229 V CB -0.739 31.003 31.823 -0.134 0.000 0.662 229 V HN 0.503 nan 8.190 nan 0.000 0.455 230 L N -1.080 120.110 121.223 -0.056 0.000 2.162 230 L HA 0.009 4.349 4.340 -0.001 0.000 0.205 230 L C 2.562 179.470 176.870 0.064 0.000 1.086 230 L CA 0.772 55.603 54.840 -0.015 0.000 0.778 230 L CB -0.538 41.493 42.059 -0.046 0.000 0.928 230 L HN 0.153 nan 8.230 nan 0.000 0.446 231 K N 0.413 120.881 120.400 0.113 0.000 2.209 231 K HA -0.089 4.231 4.320 -0.001 0.000 0.204 231 K C 1.998 178.629 176.600 0.051 0.000 1.048 231 K CA 1.588 57.936 56.287 0.103 0.000 0.940 231 K CB -0.294 32.272 32.500 0.110 0.000 0.729 231 K HN 0.405 nan 8.250 nan 0.000 0.451 232 S N 0.333 116.049 115.700 0.028 0.000 2.539 232 S HA 0.055 4.525 4.470 -0.001 0.000 0.221 232 S C 0.623 175.227 174.600 0.006 0.000 0.987 232 S CA -0.732 57.476 58.200 0.013 0.000 0.929 232 S CB -0.052 63.150 63.200 0.003 0.000 0.832 232 S HN 0.274 nan 8.310 nan 0.000 0.492 233 R N 1.546 122.049 120.500 0.005 0.000 2.679 233 R HA 0.367 4.706 4.340 -0.001 0.000 0.268 233 R C -0.840 175.464 176.300 0.006 0.000 1.044 233 R CA -0.109 55.990 56.100 -0.001 0.000 1.105 233 R CB 0.235 30.530 30.300 -0.008 0.000 0.989 233 R HN 0.105 nan 8.270 nan 0.000 0.447 234 K N 2.718 123.121 120.400 0.005 0.000 2.318 234 K HA 0.456 4.775 4.320 -0.001 0.000 0.249 234 K C -0.858 175.749 176.600 0.013 0.000 0.942 234 K CA -0.756 55.537 56.287 0.010 0.000 0.808 234 K CB 2.039 34.544 32.500 0.010 0.000 1.189 234 K HN 0.416 nan 8.250 nan 0.000 0.428 235 L N 1.571 122.805 121.223 0.018 0.000 2.346 235 L HA 0.779 5.118 4.340 -0.001 0.000 0.274 235 L C -0.663 176.232 176.870 0.042 0.000 1.007 235 L CA -0.996 53.860 54.840 0.026 0.000 0.818 235 L CB 1.987 44.057 42.059 0.019 0.000 1.284 235 L HN 0.706 nan 8.230 nan 0.000 0.424 236 A N 1.899 124.755 122.820 0.059 0.000 2.422 236 A HA 0.626 4.945 4.320 -0.001 0.000 0.302 236 A C -1.965 175.709 177.584 0.150 0.000 1.041 236 A CA -0.398 51.688 52.037 0.082 0.000 0.708 236 A CB 1.411 20.440 19.000 0.049 0.000 1.257 236 A HN 0.548 nan 8.150 nan 0.000 0.414 237 Y N 2.751 123.050 120.300 -0.001 0.000 2.331 237 Y HA 0.593 5.143 4.550 -0.001 0.000 0.338 237 Y C 0.039 175.938 175.900 -0.001 0.000 0.976 237 Y CA -1.308 56.791 58.100 -0.001 0.000 1.137 237 Y CB 1.166 39.626 38.460 -0.000 0.000 1.172 237 Y HN 0.605 nan 8.280 nan 0.000 0.478 238 R N 7.360 127.743 120.500 -0.195 0.000 2.748 238 R HA 0.268 4.608 4.340 -0.001 0.000 0.283 238 R C -2.704 173.385 176.300 -0.351 0.000 1.507 238 R CA -1.449 54.498 56.100 -0.255 0.000 1.666 238 R CB 0.403 30.645 30.300 -0.098 0.000 1.237 238 R HN 0.571 nan 8.270 nan 0.000 0.633 239 P HA 0.204 nan 4.420 nan 0.000 0.275 239 P C -2.295 174.871 177.300 -0.223 0.000 1.228 239 P CA -0.965 61.880 63.100 -0.424 0.000 0.786 239 P CB 0.419 31.777 31.700 -0.570 0.000 0.927 240 P HA 0.238 nan 4.420 nan 0.000 0.276 240 P C -1.208 176.047 177.300 -0.074 0.000 1.235 240 P CA 0.152 63.203 63.100 -0.082 0.000 0.772 240 P CB 1.587 33.256 31.700 -0.052 0.000 0.871 241 K N 0.000 120.362 120.400 -0.064 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 241 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 241 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543