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 1sqb_1_D 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 0.000 174.625 174.600 0.042 0.000 1.055 1 S CA 0.000 58.239 58.200 0.066 0.000 1.107 1 S CB 0.000 63.238 63.200 0.063 0.000 0.593 2 D N 1.107 121.523 120.400 0.027 0.000 2.369 2 D HA 0.237 4.877 4.640 -0.000 0.000 0.231 2 D C 0.508 176.806 176.300 -0.002 0.000 0.967 2 D CA 0.408 54.415 54.000 0.011 0.000 0.905 2 D CB 0.084 40.890 40.800 0.010 0.000 1.044 2 D HN 0.285 nan 8.370 nan 0.000 0.487 3 L N 1.346 122.566 121.223 -0.004 0.000 2.483 3 L HA 0.079 4.419 4.340 -0.000 0.000 0.275 3 L C 0.678 177.519 176.870 -0.049 0.000 1.220 3 L CA 0.888 55.713 54.840 -0.025 0.000 0.833 3 L CB 0.432 42.480 42.059 -0.018 0.000 1.102 3 L HN -0.087 nan 8.230 nan 0.000 0.490 4 E N 0.984 121.126 120.200 -0.097 0.000 2.433 4 E HA 0.668 5.018 4.350 -0.000 0.000 0.273 4 E C -1.728 174.705 176.600 -0.277 0.000 0.950 4 E CA -0.973 55.335 56.400 -0.154 0.000 0.796 4 E CB 2.619 32.244 29.700 -0.126 0.000 1.330 4 E HN 0.399 nan 8.360 nan 0.000 0.455 5 L N 1.287 122.325 121.223 -0.309 0.000 2.410 5 L HA 0.490 4.830 4.340 -0.000 0.000 0.270 5 L C -1.530 175.193 176.870 -0.245 0.000 0.983 5 L CA -0.483 54.138 54.840 -0.366 0.000 0.822 5 L CB 1.570 43.414 42.059 -0.360 0.000 1.285 5 L HN 0.492 nan 8.230 nan 0.000 0.409 6 H N 3.452 122.568 119.070 0.078 0.000 2.467 6 H HA 0.490 5.046 4.556 -0.000 0.000 0.331 6 H C -2.312 173.216 175.328 0.332 0.000 1.120 6 H CA -2.114 54.045 56.048 0.186 0.000 1.270 6 H CB 0.861 30.688 29.762 0.108 0.000 1.466 6 H HN 0.546 nan 8.280 nan 0.000 0.504 7 P HA 0.063 nan 4.420 nan 0.000 0.269 7 P C -2.286 175.206 177.300 0.320 0.000 1.209 7 P CA -0.919 62.487 63.100 0.510 0.000 0.776 7 P CB 0.161 32.120 31.700 0.431 0.000 0.876 8 P HA 0.169 nan 4.420 nan 0.000 0.279 8 P C -0.510 176.762 177.300 -0.047 0.000 1.276 8 P CA -0.475 62.627 63.100 0.004 0.000 0.801 8 P CB 0.586 32.182 31.700 -0.173 0.000 1.127 9 S N 0.180 115.816 115.700 -0.106 0.000 2.473 9 S HA 0.284 4.754 4.470 -0.000 0.000 0.312 9 S C -0.475 173.987 174.600 -0.229 0.000 1.087 9 S CA -0.179 57.991 58.200 -0.049 0.000 1.077 9 S CB -1.077 62.126 63.200 0.005 0.000 1.065 9 S HN 0.197 nan 8.310 nan 0.000 0.510 10 Y N 3.926 124.101 120.300 -0.208 0.000 2.359 10 Y HA 0.244 4.794 4.550 -0.000 0.000 0.330 10 Y C -1.596 173.891 175.900 -0.689 0.000 1.143 10 Y CA -2.023 55.732 58.100 -0.575 0.000 1.318 10 Y CB 0.357 38.187 38.460 -1.051 0.000 1.234 10 Y HN 0.432 nan 8.280 nan 0.000 0.522 11 P HA -0.012 nan 4.420 nan 0.000 0.225 11 P C -1.151 175.986 177.300 -0.272 0.000 1.813 11 P CA -0.412 62.537 63.100 -0.252 0.000 1.013 11 P CB -0.625 30.975 31.700 -0.167 0.000 1.961 12 W N 0.567 121.752 121.300 -0.192 0.000 2.293 12 W HA 0.028 4.688 4.660 -0.000 0.000 0.342 12 W C 1.944 178.240 176.519 -0.372 0.000 1.274 12 W CA 0.040 57.155 57.345 -0.383 0.000 1.290 12 W CB -0.335 28.692 29.460 -0.722 0.000 1.176 12 W HN 0.149 nan 8.180 nan 0.000 0.570 13 S N 0.991 116.668 115.700 -0.038 0.000 2.547 13 S HA -0.174 4.296 4.470 -0.000 0.000 0.235 13 S C 1.422 176.059 174.600 0.060 0.000 0.980 13 S CA 1.273 59.483 58.200 0.017 0.000 0.941 13 S CB -0.435 62.807 63.200 0.069 0.000 0.763 13 S HN 0.581 nan 8.310 nan 0.000 0.532 14 H N -1.486 117.678 119.070 0.156 0.000 2.788 14 H HA 0.329 4.885 4.556 -0.000 0.000 0.262 14 H C 0.427 175.888 175.328 0.222 0.000 0.968 14 H CA -0.398 55.750 56.048 0.167 0.000 1.218 14 H CB -0.153 29.601 29.762 -0.012 0.000 1.443 14 H HN 0.091 nan 8.280 nan 0.000 0.478 15 R N 1.730 122.230 120.500 0.000 0.000 2.291 15 R HA 0.397 4.737 4.340 -0.000 0.000 0.333 15 R C -0.409 175.947 176.300 0.093 0.000 1.082 15 R CA 0.563 56.735 56.100 0.120 0.000 0.948 15 R CB 0.560 30.950 30.300 0.150 0.000 1.009 15 R HN 0.640 nan 8.270 nan 0.000 0.460 16 G N 2.094 110.953 108.800 0.098 0.000 2.308 16 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.288 16 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.288 16 G C 0.399 175.330 174.900 0.052 0.000 1.722 16 G CA -0.926 44.211 45.100 0.061 0.000 0.924 16 G HN 0.433 nan 8.290 nan 0.000 0.732 17 L N 0.232 121.472 121.223 0.027 0.000 2.064 17 L HA -0.100 4.240 4.340 -0.000 0.000 0.216 17 L C 1.649 178.516 176.870 -0.005 0.000 1.077 17 L CA 1.701 56.546 54.840 0.008 0.000 0.766 17 L CB -0.173 41.887 42.059 0.001 0.000 0.890 17 L HN 0.550 nan 8.230 nan 0.000 0.435 18 L N -1.203 120.023 121.223 0.005 0.000 3.209 18 L HA 0.195 4.535 4.340 -0.000 0.000 0.279 18 L C -0.043 176.839 176.870 0.021 0.000 1.301 18 L CA -0.208 54.632 54.840 -0.001 0.000 1.004 18 L CB 0.672 42.731 42.059 0.001 0.000 1.402 18 L HN -0.083 nan 8.230 nan 0.000 0.577 19 S N 0.527 116.257 115.700 0.049 0.000 2.448 19 S HA 0.328 4.798 4.470 -0.000 0.000 0.320 19 S C 0.373 175.095 174.600 0.203 0.000 1.071 19 S CA -0.496 57.767 58.200 0.104 0.000 1.113 19 S CB 1.410 64.678 63.200 0.114 0.000 0.972 19 S HN 0.422 nan 8.310 nan 0.000 0.465 20 S N 3.983 119.772 115.700 0.147 0.000 2.585 20 S HA 0.435 4.905 4.470 -0.000 0.000 0.273 20 S C 0.112 174.810 174.600 0.163 0.000 1.339 20 S CA -0.742 57.569 58.200 0.184 0.000 1.028 20 S CB 0.092 63.329 63.200 0.062 0.000 0.906 20 S HN 0.569 nan 8.310 nan 0.000 0.528 21 L N 2.327 123.623 121.223 0.121 0.000 2.456 21 L HA 0.155 4.495 4.340 -0.000 0.000 0.272 21 L C 0.962 177.708 176.870 -0.206 0.000 1.189 21 L CA -0.069 54.742 54.840 -0.048 0.000 0.846 21 L CB 0.251 42.238 42.059 -0.121 0.000 1.111 21 L HN 0.749 nan 8.230 nan 0.000 0.475 22 D N 2.119 122.489 120.400 -0.049 0.000 2.342 22 D HA -0.050 4.590 4.640 -0.000 0.000 0.260 22 D C 1.025 177.298 176.300 -0.046 0.000 1.278 22 D CA -0.004 53.958 54.000 -0.064 0.000 0.910 22 D CB 0.560 41.380 40.800 0.033 0.000 1.079 22 D HN 0.423 nan 8.370 nan 0.000 0.496 23 H N 2.112 121.166 119.070 -0.026 0.000 2.423 23 H HA -0.074 4.482 4.556 -0.000 0.000 0.297 23 H C 1.742 177.002 175.328 -0.112 0.000 1.075 23 H CA 1.240 57.237 56.048 -0.085 0.000 1.342 23 H CB -0.099 29.610 29.762 -0.088 0.000 1.395 23 H HN 0.430 nan 8.280 nan 0.000 0.530 24 T N -0.896 113.670 114.554 0.020 0.000 2.821 24 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 24 T C 2.287 176.948 174.700 -0.064 0.000 1.046 24 T CA 1.359 63.428 62.100 -0.052 0.000 1.139 24 T CB -0.232 68.601 68.868 -0.057 0.000 0.871 24 T HN 0.197 nan 8.240 nan 0.000 0.454 25 S N 0.483 116.168 115.700 -0.025 0.000 2.406 25 S HA 0.071 4.541 4.470 -0.000 0.000 0.228 25 S C 1.956 176.589 174.600 0.055 0.000 1.020 25 S CA 0.342 58.540 58.200 -0.004 0.000 0.965 25 S CB -0.489 62.738 63.200 0.046 0.000 0.798 25 S HN 0.437 nan 8.310 nan 0.000 0.488 26 I N 0.921 121.537 120.570 0.076 0.000 2.202 26 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 26 I C 2.740 178.931 176.117 0.124 0.000 1.091 26 I CA 1.147 62.548 61.300 0.168 0.000 1.368 26 I CB -0.310 37.714 38.000 0.039 0.000 1.058 26 I HN 0.238 nan 8.210 nan 0.000 0.410 27 R N 0.957 121.441 120.500 -0.026 0.000 2.094 27 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 27 R C 2.523 178.851 176.300 0.046 0.000 1.137 27 R CA 1.744 57.781 56.100 -0.106 0.000 0.943 27 R CB -0.176 29.944 30.300 -0.300 0.000 0.850 27 R HN 0.261 nan 8.270 nan 0.000 0.433 28 R N -0.910 119.593 120.500 0.006 0.000 2.091 28 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 28 R C 2.323 178.710 176.300 0.146 0.000 1.136 28 R CA 1.418 57.553 56.100 0.058 0.000 0.959 28 R CB -0.515 29.589 30.300 -0.325 0.000 0.856 28 R HN 0.418 nan 8.270 nan 0.000 0.437 29 G N 0.335 109.172 108.800 0.061 0.000 2.422 29 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.218 29 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.218 29 G C 1.205 175.890 174.900 -0.359 0.000 1.140 29 G CA 0.165 45.276 45.100 0.018 0.000 0.775 29 G HN 0.283 nan 8.290 nan 0.000 0.545 30 F N 1.411 120.917 119.950 -0.739 0.000 2.134 30 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 30 F C 2.826 178.416 175.800 -0.349 0.000 1.097 30 F CA 1.946 59.386 58.000 -0.935 0.000 1.264 30 F CB -0.272 38.456 39.000 -0.454 0.000 1.001 30 F HN 0.206 nan 8.300 nan 0.000 0.479 31 Q N -0.145 119.523 119.800 -0.220 0.000 2.084 31 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 31 Q C 2.227 178.075 176.000 -0.253 0.000 0.978 31 Q CA 2.127 57.798 55.803 -0.220 0.000 0.844 31 Q CB -0.418 28.353 28.738 0.054 0.000 0.898 31 Q HN 0.384 nan 8.270 nan 0.000 0.426 32 V N -0.096 119.747 119.914 -0.118 0.000 2.594 32 V HA -0.252 3.868 4.120 -0.000 0.000 0.253 32 V C 1.756 177.764 176.094 -0.144 0.000 1.069 32 V CA 1.656 63.904 62.300 -0.087 0.000 1.082 32 V CB -0.664 31.189 31.823 0.051 0.000 0.680 32 V HN 0.389 nan 8.190 nan 0.000 0.469 33 Y N 0.696 120.785 120.300 -0.351 0.000 2.314 33 Y HA 0.002 4.552 4.550 -0.000 0.000 0.294 33 Y C 2.516 178.159 175.900 -0.428 0.000 1.119 33 Y CA 1.348 59.245 58.100 -0.338 0.000 1.179 33 Y CB -0.103 38.169 38.460 -0.313 0.000 1.025 33 Y HN 0.004 nan 8.280 nan 0.000 0.541 34 K N -0.030 119.917 120.400 -0.755 0.000 2.057 34 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 34 K C 1.707 177.989 176.600 -0.530 0.000 1.049 34 K CA 2.171 57.994 56.287 -0.774 0.000 0.931 34 K CB 0.092 32.102 32.500 -0.817 0.000 0.714 34 K HN 0.434 nan 8.250 nan 0.000 0.440 35 Q N -0.769 118.785 119.800 -0.409 0.000 2.287 35 Q HA 0.009 4.349 4.340 -0.000 0.000 0.201 35 Q C 2.083 177.917 176.000 -0.276 0.000 0.946 35 Q CA 0.519 56.145 55.803 -0.295 0.000 0.868 35 Q CB 0.120 28.719 28.738 -0.232 0.000 0.967 35 Q HN -0.010 nan 8.270 nan 0.000 0.516 36 V N 0.246 119.991 119.914 -0.280 0.000 2.231 36 V HA -0.248 3.872 4.120 -0.000 0.000 0.240 36 V C 2.181 178.152 176.094 -0.207 0.000 1.039 36 V CA 1.925 64.091 62.300 -0.224 0.000 0.998 36 V CB -0.649 31.050 31.823 -0.207 0.000 0.639 36 V HN 0.518 nan 8.190 nan 0.000 0.451 37 C N 0.803 119.955 119.300 -0.247 0.000 2.507 37 C HA 0.021 4.481 4.460 -0.000 0.000 0.280 37 C C 3.136 177.996 174.990 -0.217 0.000 1.345 37 C CA 0.239 59.181 59.018 -0.127 0.000 1.736 37 C CB -1.273 26.493 27.740 0.043 0.000 2.060 37 C HN 0.667 nan 8.230 nan 0.000 0.498 38 S N 3.156 118.449 115.700 -0.678 0.000 2.440 38 S HA -0.188 4.282 4.470 -0.000 0.000 0.240 38 S C 1.571 176.007 174.600 -0.274 0.000 1.014 38 S CA 1.884 59.702 58.200 -0.636 0.000 0.980 38 S CB -0.979 61.706 63.200 -0.859 0.000 0.775 38 S HN 0.816 nan 8.310 nan 0.000 0.499 39 S N -0.926 114.633 115.700 -0.235 0.000 2.593 39 S HA 0.241 4.711 4.470 -0.000 0.000 0.217 39 S C 1.161 175.651 174.600 -0.183 0.000 0.966 39 S CA 0.132 58.211 58.200 -0.203 0.000 0.914 39 S CB -0.588 62.511 63.200 -0.167 0.000 0.776 39 S HN 0.719 nan 8.310 nan 0.000 0.523 40 C N -0.486 118.773 119.300 -0.069 0.000 4.160 40 C HA 0.387 4.847 4.460 -0.000 0.000 0.545 40 C C 0.206 175.235 174.990 0.064 0.000 1.470 40 C CA -0.511 58.553 59.018 0.077 0.000 2.412 40 C CB -0.430 27.385 27.740 0.125 0.000 3.601 40 C HN 0.550 nan 8.230 nan 0.000 0.589 41 H N 2.226 121.371 119.070 0.125 0.000 2.539 41 H HA 0.416 4.972 4.556 -0.000 0.000 0.332 41 H C -0.294 175.174 175.328 0.233 0.000 1.031 41 H CA 0.313 56.482 56.048 0.201 0.000 1.206 41 H CB 1.984 31.890 29.762 0.240 0.000 1.446 41 H HN 0.386 nan 8.280 nan 0.000 0.496 42 S N 2.718 118.572 115.700 0.257 0.000 2.592 42 S HA 0.293 4.763 4.470 -0.000 0.000 0.271 42 S C 0.506 175.219 174.600 0.188 0.000 1.326 42 S CA -0.791 57.523 58.200 0.191 0.000 1.024 42 S CB 1.598 64.847 63.200 0.082 0.000 0.921 42 S HN 0.687 nan 8.310 nan 0.000 0.527 43 M N 1.846 121.532 119.600 0.143 0.000 3.053 43 M HA 0.277 4.757 4.480 -0.000 0.000 0.293 43 M C -0.558 175.650 176.300 -0.153 0.000 1.470 43 M CA -0.243 55.077 55.300 0.033 0.000 0.582 43 M CB 0.326 32.998 32.600 0.121 0.000 1.435 43 M HN 0.645 nan 8.290 nan 0.000 0.451 44 D N 0.405 120.582 120.400 -0.373 0.000 2.311 44 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 44 D C 0.541 176.140 176.300 -1.168 0.000 0.972 44 D CA 1.577 55.123 54.000 -0.756 0.000 0.887 44 D CB 0.064 40.349 40.800 -0.857 0.000 0.915 44 D HN 0.547 nan 8.370 nan 0.000 0.497 45 Y N -0.677 119.313 120.300 -0.517 0.000 2.444 45 Y HA 0.207 4.757 4.550 -0.000 0.000 0.249 45 Y C 0.509 176.149 175.900 -0.434 0.000 1.134 45 Y CA -0.293 57.506 58.100 -0.501 0.000 1.261 45 Y CB 0.582 38.785 38.460 -0.428 0.000 1.143 45 Y HN -0.288 nan 8.280 nan 0.000 0.523 46 V N 0.505 120.180 119.914 -0.398 0.000 2.459 46 V HA 0.824 4.944 4.120 -0.000 0.000 0.295 46 V C 0.184 175.684 176.094 -0.990 0.000 1.029 46 V CA -1.223 60.648 62.300 -0.716 0.000 0.874 46 V CB 1.024 32.534 31.823 -0.522 0.000 0.985 46 V HN 0.134 nan 8.190 nan 0.000 0.438 47 A N 2.695 124.862 122.820 -1.089 0.000 2.309 47 A HA 0.739 5.059 4.320 -0.000 0.000 0.317 47 A C 0.135 177.338 177.584 -0.636 0.000 1.134 47 A CA -0.448 51.143 52.037 -0.744 0.000 0.866 47 A CB 0.599 19.356 19.000 -0.404 0.000 1.329 47 A HN 0.740 nan 8.150 nan 0.000 0.477 48 Y N 0.151 120.387 120.300 -0.107 0.000 2.293 48 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 48 Y C 2.604 178.558 175.900 0.091 0.000 1.137 48 Y CA 2.190 60.376 58.100 0.144 0.000 1.202 48 Y CB -0.182 38.385 38.460 0.178 0.000 0.990 48 Y HN 0.784 nan 8.280 nan 0.000 0.537 49 R N -0.666 119.961 120.500 0.213 0.000 2.152 49 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 49 R C 1.566 178.004 176.300 0.231 0.000 1.117 49 R CA 1.889 58.097 56.100 0.179 0.000 0.981 49 R CB -1.091 29.288 30.300 0.131 0.000 0.870 49 R HN 0.466 nan 8.270 nan 0.000 0.451 50 H N 0.869 119.990 119.070 0.085 0.000 2.421 50 H HA -0.030 4.526 4.556 -0.000 0.000 0.298 50 H C 1.944 177.500 175.328 0.380 0.000 1.087 50 H CA 1.468 57.635 56.048 0.199 0.000 1.330 50 H CB 0.068 29.919 29.762 0.149 0.000 1.388 50 H HN 0.207 nan 8.280 nan 0.000 0.526 51 L N 0.742 122.177 121.223 0.355 0.000 2.291 51 L HA -0.033 4.307 4.340 -0.000 0.000 0.214 51 L C 0.801 177.713 176.870 0.070 0.000 1.120 51 L CA -0.006 54.901 54.840 0.111 0.000 0.799 51 L CB 0.001 42.061 42.059 0.000 0.000 0.925 51 L HN -0.074 nan 8.230 nan 0.000 0.446 52 V N 1.541 121.519 119.914 0.107 0.000 2.540 52 V HA 0.155 4.275 4.120 -0.000 0.000 0.297 52 V C 1.489 177.602 176.094 0.031 0.000 1.024 52 V CA 0.967 63.308 62.300 0.068 0.000 1.105 52 V CB 0.085 31.949 31.823 0.067 0.000 0.938 52 V HN 0.624 nan 8.190 nan 0.000 0.482 53 G N 3.406 112.207 108.800 0.001 0.000 2.189 53 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.267 53 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.267 53 G C 0.437 175.276 174.900 -0.103 0.000 0.975 53 G CA 0.541 45.620 45.100 -0.035 0.000 0.644 53 G HN 0.664 nan 8.290 nan 0.000 0.537 54 V N -0.288 119.538 119.914 -0.145 0.000 2.635 54 V HA 0.036 4.156 4.120 -0.000 0.000 0.233 54 V C 2.714 178.542 176.094 -0.443 0.000 1.097 54 V CA 2.021 64.121 62.300 -0.333 0.000 1.134 54 V CB -0.117 31.539 31.823 -0.278 0.000 0.841 54 V HN 1.040 nan 8.190 nan 0.000 0.496 55 C N -2.686 116.406 119.300 -0.347 0.000 3.270 55 C HA 0.489 4.949 4.460 -0.000 0.000 0.369 55 C C 0.637 175.342 174.990 -0.476 0.000 1.326 55 C CA -0.538 58.251 59.018 -0.383 0.000 1.846 55 C CB -0.787 26.718 27.740 -0.391 0.000 2.534 55 C HN 0.404 nan 8.230 nan 0.000 0.649 56 Y N 1.941 122.149 120.300 -0.153 0.000 2.576 56 Y HA 0.559 5.109 4.550 -0.000 0.000 0.346 56 Y C 0.892 176.752 175.900 -0.066 0.000 1.018 56 Y CA -0.249 57.794 58.100 -0.095 0.000 1.050 56 Y CB 1.240 39.635 38.460 -0.108 0.000 1.280 56 Y HN 0.142 nan 8.280 nan 0.000 0.474 57 T N -2.800 111.838 114.554 0.140 0.000 2.788 57 T HA 0.107 4.457 4.350 -0.000 0.000 0.287 57 T C 1.044 175.790 174.700 0.076 0.000 1.007 57 T CA -0.409 61.737 62.100 0.076 0.000 1.005 57 T CB 0.946 69.848 68.868 0.057 0.000 1.012 57 T HN 0.849 nan 8.240 nan 0.000 0.530 58 E N 0.442 120.670 120.200 0.047 0.000 2.085 58 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 58 E C 1.435 178.053 176.600 0.030 0.000 0.994 58 E CA 1.872 58.294 56.400 0.037 0.000 0.801 58 E CB -0.227 29.488 29.700 0.026 0.000 0.743 58 E HN 0.788 nan 8.360 nan 0.000 0.453 59 D N 0.010 120.428 120.400 0.030 0.000 2.144 59 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 59 D C 1.754 178.066 176.300 0.021 0.000 0.978 59 D CA 1.057 55.070 54.000 0.022 0.000 0.833 59 D CB -0.049 40.766 40.800 0.025 0.000 0.961 59 D HN 0.201 nan 8.370 nan 0.000 0.470 60 E N 0.122 120.351 120.200 0.048 0.000 2.047 60 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 60 E C 2.106 178.664 176.600 -0.070 0.000 0.987 60 E CA 0.999 57.428 56.400 0.047 0.000 0.799 60 E CB -0.053 29.777 29.700 0.218 0.000 0.752 60 E HN 0.263 nan 8.360 nan 0.000 0.449 61 A N 0.912 123.701 122.820 -0.051 0.000 1.969 61 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 61 A C 1.972 179.533 177.584 -0.038 0.000 1.169 61 A CA 1.048 53.042 52.037 -0.071 0.000 0.635 61 A CB -0.216 18.794 19.000 0.017 0.000 0.810 61 A HN 0.004 nan 8.150 nan 0.000 0.445 62 K N -0.331 120.049 120.400 -0.034 0.000 2.057 62 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 62 K C 2.247 178.793 176.600 -0.089 0.000 1.050 62 K CA 1.142 57.396 56.287 -0.055 0.000 0.935 62 K CB -0.284 32.199 32.500 -0.028 0.000 0.715 62 K HN 0.430 nan 8.250 nan 0.000 0.439 63 A N 1.017 123.796 122.820 -0.068 0.000 1.930 63 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 63 A C 2.094 179.626 177.584 -0.086 0.000 1.175 63 A CA 1.112 53.110 52.037 -0.064 0.000 0.627 63 A CB -0.399 18.580 19.000 -0.034 0.000 0.815 63 A HN 0.209 nan 8.150 nan 0.000 0.443 64 L N -1.021 120.141 121.223 -0.101 0.000 2.240 64 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 64 L C 2.941 179.681 176.870 -0.217 0.000 1.106 64 L CA 0.800 55.608 54.840 -0.053 0.000 0.793 64 L CB -0.360 41.722 42.059 0.039 0.000 0.927 64 L HN 0.391 nan 8.230 nan 0.000 0.446 65 A N -0.107 122.433 122.820 -0.466 0.000 1.929 65 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 65 A C 2.139 179.452 177.584 -0.452 0.000 1.176 65 A CA 1.325 52.817 52.037 -0.909 0.000 0.628 65 A CB -0.315 18.286 19.000 -0.664 0.000 0.816 65 A HN 0.323 nan 8.150 nan 0.000 0.444 66 E N 0.144 120.197 120.200 -0.246 0.000 2.338 66 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 66 E C 1.518 178.052 176.600 -0.110 0.000 1.007 66 E CA 0.845 57.159 56.400 -0.142 0.000 0.849 66 E CB -0.113 29.531 29.700 -0.093 0.000 0.774 66 E HN 0.717 nan 8.360 nan 0.000 0.506 67 E N -0.374 119.757 120.200 -0.115 0.000 2.516 67 E HA -0.017 4.333 4.350 -0.000 0.000 0.199 67 E C -0.239 176.327 176.600 -0.057 0.000 1.069 67 E CA 0.001 56.358 56.400 -0.071 0.000 0.876 67 E CB 0.601 30.268 29.700 -0.054 0.000 0.843 67 E HN -0.025 nan 8.360 nan 0.000 0.530 68 V N 1.185 121.061 119.914 -0.063 0.000 2.914 68 V HA 0.114 4.234 4.120 -0.000 0.000 0.314 68 V C -1.065 175.006 176.094 -0.038 0.000 1.084 68 V CA -0.843 61.438 62.300 -0.033 0.000 0.963 68 V CB 2.165 34.001 31.823 0.021 0.000 1.025 68 V HN -0.074 nan 8.190 nan 0.000 0.432 69 E N 3.709 123.891 120.200 -0.031 0.000 1.963 69 E HA 0.225 4.575 4.350 -0.000 0.000 0.274 69 E C -0.737 175.837 176.600 -0.042 0.000 1.061 69 E CA -0.002 56.374 56.400 -0.040 0.000 0.847 69 E CB 1.589 31.269 29.700 -0.034 0.000 1.083 69 E HN 0.370 nan 8.360 nan 0.000 0.402 70 V N 3.741 123.620 119.914 -0.058 0.000 2.407 70 V HA 0.051 4.171 4.120 -0.000 0.000 0.278 70 V C 0.202 176.217 176.094 -0.132 0.000 1.037 70 V CA -0.532 61.733 62.300 -0.057 0.000 0.900 70 V CB 1.522 33.336 31.823 -0.016 0.000 0.983 70 V HN 0.577 nan 8.190 nan 0.000 0.459 71 Q N 4.546 124.280 119.800 -0.111 0.000 2.276 71 Q HA 0.088 4.428 4.340 -0.000 0.000 0.267 71 Q C -0.447 175.431 176.000 -0.203 0.000 1.135 71 Q CA 0.286 55.996 55.803 -0.156 0.000 0.910 71 Q CB 0.425 29.116 28.738 -0.079 0.000 1.271 71 Q HN 0.869 nan 8.270 nan 0.000 0.417 72 D N 1.494 121.652 120.400 -0.404 0.000 2.354 72 D HA 0.361 5.000 4.640 -0.000 0.000 0.247 72 D C 0.523 176.700 176.300 -0.205 0.000 1.138 72 D CA -0.030 53.735 54.000 -0.392 0.000 0.958 72 D CB 0.874 41.245 40.800 -0.715 0.000 1.144 72 D HN 0.557 nan 8.370 nan 0.000 0.458 73 G N 0.671 109.440 108.800 -0.051 0.000 2.479 73 G HA2 0.236 4.196 3.960 -0.000 0.000 0.275 73 G HA3 0.236 4.196 3.960 -0.000 0.000 0.275 73 G C -2.177 172.800 174.900 0.128 0.000 1.421 73 G CA -0.761 44.362 45.100 0.039 0.000 1.059 73 G HN 0.448 nan 8.290 nan 0.000 0.535 74 P HA 0.077 nan 4.420 nan 0.000 0.263 74 P C -0.080 177.303 177.300 0.139 0.000 1.195 74 P CA -0.224 62.944 63.100 0.112 0.000 0.762 74 P CB 0.532 32.273 31.700 0.069 0.000 0.799 75 N N 3.336 122.115 118.700 0.132 0.000 2.431 75 N HA 0.060 4.800 4.740 -0.000 0.000 0.289 75 N C 0.770 176.282 175.510 0.004 0.000 1.277 75 N CA -0.203 52.873 53.050 0.044 0.000 0.972 75 N CB 0.426 38.890 38.487 -0.039 0.000 1.143 75 N HN 0.223 nan 8.380 nan 0.000 0.578 76 E N -0.372 119.804 120.200 -0.040 0.000 2.204 76 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 76 E C 0.559 177.148 176.600 -0.017 0.000 0.989 76 E CA 1.252 57.635 56.400 -0.030 0.000 0.824 76 E CB -0.289 29.383 29.700 -0.047 0.000 0.756 76 E HN 0.639 nan 8.360 nan 0.000 0.477 77 D N -0.622 119.767 120.400 -0.018 0.000 2.216 77 D HA 0.102 4.742 4.640 -0.000 0.000 0.208 77 D C 0.913 177.217 176.300 0.008 0.000 0.960 77 D CA 1.514 55.510 54.000 -0.007 0.000 0.861 77 D CB 0.545 41.337 40.800 -0.012 0.000 0.985 77 D HN 0.299 nan 8.370 nan 0.000 0.493 78 G N 0.264 109.076 108.800 0.020 0.000 2.157 78 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.114 78 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.114 78 G C -0.255 174.670 174.900 0.041 0.000 1.041 78 G CA -0.573 44.545 45.100 0.030 0.000 0.714 78 G HN 0.232 nan 8.290 nan 0.000 0.492 79 E N -0.223 120.012 120.200 0.057 0.000 2.392 79 E HA 0.706 5.056 4.350 -0.000 0.000 0.269 79 E C -0.123 176.552 176.600 0.125 0.000 0.924 79 E CA -1.171 55.273 56.400 0.073 0.000 0.784 79 E CB 1.173 30.910 29.700 0.062 0.000 1.292 79 E HN 0.097 nan 8.360 nan 0.000 0.447 80 M N 2.594 122.264 119.600 0.115 0.000 2.113 80 M HA 0.348 4.828 4.480 -0.000 0.000 0.352 80 M C -0.652 175.748 176.300 0.167 0.000 1.170 80 M CA -0.475 54.902 55.300 0.130 0.000 1.053 80 M CB -0.581 32.049 32.600 0.049 0.000 1.601 80 M HN 0.487 nan 8.290 nan 0.000 0.459 81 F N 1.771 121.725 119.950 0.007 0.000 2.518 81 F HA 0.897 5.424 4.527 -0.000 0.000 0.338 81 F C -0.891 174.912 175.800 0.005 0.000 1.065 81 F CA -1.522 56.481 58.000 0.005 0.000 1.012 81 F CB 1.087 40.088 39.000 0.002 0.000 1.297 81 F HN 0.484 nan 8.300 nan 0.000 0.489 82 M N 2.116 121.662 119.600 -0.089 0.000 2.294 82 M HA 0.513 4.993 4.480 -0.000 0.000 0.335 82 M C -0.824 175.405 176.300 -0.117 0.000 1.079 82 M CA -0.356 54.824 55.300 -0.201 0.000 0.982 82 M CB 1.881 34.445 32.600 -0.061 0.000 1.651 82 M HN 0.813 nan 8.290 nan 0.000 0.437 83 R N 2.772 123.143 120.500 -0.215 0.000 2.837 83 R HA 0.858 5.197 4.340 -0.000 0.000 0.271 83 R C -3.032 173.237 176.300 -0.052 0.000 0.993 83 R CA -1.984 54.086 56.100 -0.049 0.000 0.931 83 R CB 0.199 30.490 30.300 -0.014 0.000 1.206 83 R HN 0.238 nan 8.270 nan 0.000 0.474 84 P HA 0.084 nan 4.420 nan 0.000 0.268 84 P C -0.166 177.096 177.300 -0.063 0.000 1.204 84 P CA 0.157 63.232 63.100 -0.041 0.000 0.768 84 P CB 0.688 32.372 31.700 -0.027 0.000 0.842 85 G N 2.985 111.727 108.800 -0.097 0.000 2.398 85 G HA2 0.113 4.073 3.960 -0.000 0.000 0.246 85 G HA3 0.113 4.073 3.960 -0.000 0.000 0.246 85 G C -0.175 174.648 174.900 -0.129 0.000 1.289 85 G CA -0.395 44.632 45.100 -0.122 0.000 0.869 85 G HN 0.355 nan 8.290 nan 0.000 0.543 86 K N 1.413 121.763 120.400 -0.084 0.000 2.132 86 K HA 0.307 4.627 4.320 -0.000 0.000 0.241 86 K C 1.411 177.985 176.600 -0.043 0.000 1.000 86 K CA -0.817 55.434 56.287 -0.059 0.000 0.911 86 K CB 1.644 34.127 32.500 -0.029 0.000 1.093 86 K HN 0.294 nan 8.250 nan 0.000 0.460 87 L N 0.721 121.940 121.223 -0.007 0.000 2.079 87 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 87 L C 2.340 179.262 176.870 0.087 0.000 1.081 87 L CA 1.560 56.439 54.840 0.065 0.000 0.752 87 L CB -0.441 41.651 42.059 0.056 0.000 0.896 87 L HN 0.705 nan 8.230 nan 0.000 0.433 88 S N -2.115 113.595 115.700 0.017 0.000 2.507 88 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 88 S C 0.646 175.177 174.600 -0.115 0.000 0.988 88 S CA 0.074 58.246 58.200 -0.047 0.000 0.944 88 S CB -0.573 62.592 63.200 -0.057 0.000 0.762 88 S HN 0.279 nan 8.310 nan 0.000 0.526 89 D N 1.452 121.849 120.400 -0.004 0.000 2.345 89 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 89 D C -0.296 176.069 176.300 0.108 0.000 1.108 89 D CA -0.028 53.993 54.000 0.035 0.000 0.894 89 D CB 0.386 41.260 40.800 0.123 0.000 1.203 89 D HN 0.214 nan 8.370 nan 0.000 0.430 90 Y N 0.660 121.001 120.300 0.068 0.000 2.330 90 Y HA 0.053 4.603 4.550 -0.000 0.000 0.341 90 Y C 0.921 176.910 175.900 0.147 0.000 1.278 90 Y CA -0.275 57.798 58.100 -0.045 0.000 1.453 90 Y CB 0.255 38.670 38.460 -0.074 0.000 1.342 90 Y HN 0.204 nan 8.280 nan 0.000 0.590 91 F N 2.627 122.667 119.950 0.149 0.000 2.538 91 F HA 0.174 4.701 4.527 -0.000 0.000 0.371 91 F C -1.782 174.108 175.800 0.149 0.000 1.087 91 F CA -3.196 54.861 58.000 0.096 0.000 1.250 91 F CB -0.634 38.415 39.000 0.082 0.000 1.110 91 F HN 0.203 nan 8.300 nan 0.000 0.570 92 P HA 0.102 nan 4.420 nan 0.000 0.271 92 P C -0.764 176.603 177.300 0.111 0.000 1.220 92 P CA -0.504 62.713 63.100 0.195 0.000 0.768 92 P CB 0.296 32.085 31.700 0.147 0.000 0.848 93 K N 4.825 125.261 120.400 0.061 0.000 2.276 93 K HA 0.259 4.579 4.320 -0.000 0.000 0.285 93 K C -1.877 174.677 176.600 -0.077 0.000 1.062 93 K CA -1.587 54.708 56.287 0.013 0.000 0.918 93 K CB 0.656 33.164 32.500 0.014 0.000 1.055 93 K HN 0.235 nan 8.250 nan 0.000 0.477 94 P HA -0.130 nan 4.420 nan 0.000 0.221 94 P C -0.624 176.306 177.300 -0.617 0.000 1.150 94 P CA 1.062 63.869 63.100 -0.488 0.000 0.800 94 P CB 0.014 31.257 31.700 -0.762 0.000 0.787 95 Y N -0.720 119.572 120.300 -0.012 0.000 2.326 95 Y HA 0.371 4.921 4.550 -0.000 0.000 0.331 95 Y C -1.557 174.336 175.900 -0.011 0.000 0.962 95 Y CA -2.536 55.556 58.100 -0.014 0.000 1.167 95 Y CB 0.908 39.355 38.460 -0.021 0.000 1.148 95 Y HN -0.161 nan 8.280 nan 0.000 0.463 96 P HA -0.049 nan 4.420 nan 0.000 0.225 96 P C -0.160 177.179 177.300 0.064 0.000 1.156 96 P CA 0.865 64.002 63.100 0.063 0.000 0.787 96 P CB 0.463 32.188 31.700 0.042 0.000 0.802 97 N N -1.074 117.675 118.700 0.082 0.000 2.361 97 N HA 0.221 4.961 4.740 -0.000 0.000 0.302 97 N C -1.939 173.595 175.510 0.040 0.000 1.074 97 N CA -2.209 50.872 53.050 0.051 0.000 0.850 97 N CB 1.423 39.935 38.487 0.041 0.000 1.228 97 N HN -0.276 nan 8.380 nan 0.000 0.491 98 P HA -0.045 nan 4.420 nan 0.000 0.217 98 P C 0.116 177.389 177.300 -0.045 0.000 1.150 98 P CA 1.163 64.258 63.100 -0.007 0.000 0.832 98 P CB 0.322 32.022 31.700 -0.000 0.000 0.787 99 E N -0.782 119.397 120.200 -0.035 0.000 2.435 99 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 99 E C 1.963 178.515 176.600 -0.080 0.000 1.029 99 E CA 0.579 56.949 56.400 -0.051 0.000 0.865 99 E CB -0.576 29.109 29.700 -0.025 0.000 0.833 99 E HN 0.129 nan 8.360 nan 0.000 0.510 100 A N 0.774 123.553 122.820 -0.069 0.000 2.066 100 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 100 A C 2.250 179.638 177.584 -0.327 0.000 1.157 100 A CA 1.277 53.272 52.037 -0.070 0.000 0.670 100 A CB -0.350 18.692 19.000 0.069 0.000 0.804 100 A HN 0.288 nan 8.150 nan 0.000 0.453 101 A N 0.168 122.660 122.820 -0.547 0.000 1.968 101 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 101 A C 2.240 179.499 177.584 -0.543 0.000 1.169 101 A CA 1.107 52.517 52.037 -1.044 0.000 0.638 101 A CB -0.346 18.240 19.000 -0.691 0.000 0.812 101 A HN 0.544 nan 8.150 nan 0.000 0.446 102 R N -0.317 120.012 120.500 -0.284 0.000 2.061 102 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 102 R C 2.455 178.683 176.300 -0.121 0.000 1.140 102 R CA 1.355 57.361 56.100 -0.156 0.000 0.940 102 R CB -0.655 29.591 30.300 -0.091 0.000 0.839 102 R HN 0.449 nan 8.270 nan 0.000 0.429 103 A N 1.238 123.996 122.820 -0.104 0.000 2.015 103 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 103 A C 2.058 179.617 177.584 -0.042 0.000 1.163 103 A CA 1.487 53.491 52.037 -0.055 0.000 0.646 103 A CB -0.213 18.768 19.000 -0.032 0.000 0.806 103 A HN 0.395 nan 8.150 nan 0.000 0.448 104 A N -1.496 121.279 122.820 -0.075 0.000 2.345 104 A HA 0.255 4.575 4.320 -0.000 0.000 0.225 104 A C 1.432 179.019 177.584 0.004 0.000 1.243 104 A CA 0.271 52.311 52.037 0.005 0.000 0.875 104 A CB -0.164 18.921 19.000 0.141 0.000 0.929 104 A HN 0.476 nan 8.150 nan 0.000 0.502 105 N N -0.931 117.731 118.700 -0.064 0.000 3.261 105 N HA 0.117 4.857 4.740 -0.000 0.000 0.217 105 N C 0.318 175.831 175.510 0.004 0.000 1.152 105 N CA 0.227 53.263 53.050 -0.023 0.000 1.153 105 N CB 0.444 38.889 38.487 -0.069 0.000 1.474 105 N HN 0.342 nan 8.380 nan 0.000 0.577 106 N N -1.133 117.562 118.700 -0.009 0.000 2.028 106 N HA 0.163 4.903 4.740 -0.000 0.000 0.230 106 N C 0.653 176.163 175.510 0.001 0.000 1.354 106 N CA 0.874 53.934 53.050 0.016 0.000 0.855 106 N CB 2.869 41.384 38.487 0.046 0.000 1.111 106 N HN 0.462 nan 8.380 nan 0.000 0.480 107 G N 1.187 109.974 108.800 -0.021 0.000 2.391 107 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.204 107 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.204 107 G C 0.185 175.075 174.900 -0.017 0.000 1.012 107 G CA 0.044 45.133 45.100 -0.019 0.000 0.651 107 G HN 0.532 nan 8.290 nan 0.000 0.494 108 A N 0.407 123.225 122.820 -0.004 0.000 2.340 108 A HA 0.760 5.080 4.320 -0.000 0.000 0.268 108 A C 0.047 177.620 177.584 -0.017 0.000 1.100 108 A CA -0.034 52.010 52.037 0.012 0.000 0.803 108 A CB 0.909 19.932 19.000 0.038 0.000 1.043 108 A HN 1.169 nan 8.150 nan 0.000 0.488 109 L N 3.925 125.148 121.223 -0.001 0.000 2.260 109 L HA 0.395 4.735 4.340 -0.000 0.000 0.289 109 L C -1.832 175.037 176.870 -0.000 0.000 1.057 109 L CA -1.812 53.009 54.840 -0.032 0.000 0.811 109 L CB 1.338 43.389 42.059 -0.015 0.000 1.184 109 L HN 0.510 nan 8.230 nan 0.000 0.429 110 P HA 0.272 nan 4.420 nan 0.000 0.276 110 P C -2.609 174.670 177.300 -0.035 0.000 1.264 110 P CA -1.196 61.840 63.100 -0.107 0.000 0.769 110 P CB 0.274 31.705 31.700 -0.449 0.000 0.840 111 P HA 0.122 nan 4.420 nan 0.000 0.274 111 P C 0.029 177.492 177.300 0.271 0.000 1.237 111 P CA -0.211 63.002 63.100 0.189 0.000 0.793 111 P CB 0.552 32.375 31.700 0.204 0.000 0.977 112 D N 1.045 121.560 120.400 0.192 0.000 2.488 112 D HA -0.026 4.614 4.640 -0.000 0.000 0.238 112 D C 0.971 177.390 176.300 0.199 0.000 1.138 112 D CA 0.310 54.418 54.000 0.180 0.000 0.873 112 D CB 0.719 41.577 40.800 0.096 0.000 1.183 112 D HN 0.296 nan 8.370 nan 0.000 0.458 113 L N 2.397 123.732 121.223 0.187 0.000 2.418 113 L HA -0.052 4.288 4.340 -0.000 0.000 0.218 113 L C 1.221 178.091 176.870 0.000 0.000 1.125 113 L CA 0.163 55.062 54.840 0.099 0.000 0.835 113 L CB -0.161 41.951 42.059 0.088 0.000 0.953 113 L HN 0.342 nan 8.230 nan 0.000 0.454 114 S N -0.390 115.288 115.700 -0.036 0.000 2.498 114 S HA 0.079 4.549 4.470 -0.000 0.000 0.281 114 S C -0.497 174.075 174.600 -0.048 0.000 1.265 114 S CA -0.407 57.703 58.200 -0.149 0.000 1.071 114 S CB -0.063 63.026 63.200 -0.186 0.000 0.894 114 S HN 0.254 nan 8.310 nan 0.000 0.491 115 Y N 0.690 120.973 120.300 -0.027 0.000 2.861 115 Y HA -0.154 4.396 4.550 -0.000 0.000 0.091 115 Y C 0.156 176.052 175.900 -0.007 0.000 1.957 115 Y CA 0.393 58.471 58.100 -0.038 0.000 1.092 115 Y CB -2.043 36.394 38.460 -0.039 0.000 1.742 115 Y HN 0.802 nan 8.280 nan 0.000 0.314 116 I N 0.598 121.242 120.570 0.123 0.000 4.866 116 I HA 0.050 4.220 4.170 -0.000 0.000 0.325 116 I C 1.423 177.585 176.117 0.075 0.000 1.240 116 I CA 0.656 62.016 61.300 0.099 0.000 1.355 116 I CB 0.570 38.630 38.000 0.099 0.000 1.395 116 I HN 0.267 nan 8.210 nan 0.000 0.479 117 V N -1.340 118.597 119.914 0.039 0.000 3.573 117 V HA 0.224 4.344 4.120 -0.000 0.000 0.270 117 V C 1.668 177.755 176.094 -0.011 0.000 1.221 117 V CA 0.943 63.250 62.300 0.011 0.000 1.163 117 V CB -0.840 30.949 31.823 -0.057 0.000 0.847 117 V HN 0.299 nan 8.190 nan 0.000 0.468 118 R N -0.167 120.326 120.500 -0.012 0.000 2.487 118 R HA 0.501 4.841 4.340 -0.000 0.000 0.272 118 R C 1.749 177.986 176.300 -0.105 0.000 0.928 118 R CA 0.793 56.853 56.100 -0.065 0.000 1.077 118 R CB 0.811 31.067 30.300 -0.073 0.000 1.265 118 R HN 0.545 nan 8.270 nan 0.000 0.537 119 A N 0.824 123.610 122.820 -0.056 0.000 2.252 119 A HA 0.216 4.536 4.320 -0.000 0.000 0.213 119 A C 0.514 178.042 177.584 -0.094 0.000 1.188 119 A CA 0.231 52.228 52.037 -0.067 0.000 0.863 119 A CB 0.415 19.421 19.000 0.010 0.000 0.893 119 A HN -0.090 nan 8.150 nan 0.000 0.495 120 R N 0.224 120.669 120.500 -0.091 0.000 2.561 120 R HA 0.354 4.694 4.340 -0.000 0.000 0.297 120 R C -1.448 174.751 176.300 -0.168 0.000 0.969 120 R CA -0.653 55.352 56.100 -0.158 0.000 0.879 120 R CB 0.554 30.765 30.300 -0.148 0.000 1.178 120 R HN 0.436 nan 8.270 nan 0.000 0.445 121 H N -0.006 118.946 119.070 -0.196 0.000 3.001 121 H HA 0.130 4.686 4.556 -0.000 0.000 0.334 121 H C 1.473 176.765 175.328 -0.060 0.000 1.034 121 H CA 2.389 58.361 56.048 -0.126 0.000 1.420 121 H CB 0.547 30.224 29.762 -0.141 0.000 1.405 121 H HN 0.954 nan 8.280 nan 0.000 0.593 122 G N 1.434 110.329 108.800 0.158 0.000 2.258 122 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.233 122 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.233 122 G C 0.960 175.984 174.900 0.206 0.000 1.006 122 G CA 0.386 45.612 45.100 0.210 0.000 0.620 122 G HN 1.459 nan 8.290 nan 0.000 0.511 123 G N 0.894 109.783 108.800 0.148 0.000 2.523 123 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.271 123 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.271 123 G C 1.082 176.062 174.900 0.133 0.000 1.146 123 G CA 1.554 46.711 45.100 0.095 0.000 0.961 123 G HN 1.681 nan 8.290 nan 0.000 0.549 124 E N 0.877 121.080 120.200 0.004 0.000 2.204 124 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 124 E C 1.605 178.346 176.600 0.235 0.000 0.989 124 E CA 1.674 58.024 56.400 -0.083 0.000 0.824 124 E CB -0.330 29.000 29.700 -0.618 0.000 0.756 124 E HN 0.560 nan 8.360 nan 0.000 0.477 125 D N 0.746 121.407 120.400 0.435 0.000 2.123 125 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 125 D C 1.800 178.372 176.300 0.453 0.000 0.992 125 D CA 1.255 55.646 54.000 0.652 0.000 0.833 125 D CB -0.462 40.695 40.800 0.595 0.000 0.954 125 D HN 0.299 nan 8.370 nan 0.000 0.455 126 Y N 1.770 122.214 120.300 0.239 0.000 2.114 126 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 126 Y C 2.244 178.196 175.900 0.088 0.000 1.143 126 Y CA 1.212 59.400 58.100 0.147 0.000 1.135 126 Y CB -0.489 38.062 38.460 0.153 0.000 0.980 126 Y HN -0.222 nan 8.280 nan 0.000 0.499 127 V N 0.259 120.170 119.914 -0.005 0.000 2.343 127 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 127 V C 2.226 178.276 176.094 -0.073 0.000 1.051 127 V CA 2.105 64.342 62.300 -0.105 0.000 1.036 127 V CB -1.116 30.748 31.823 0.070 0.000 0.654 127 V HN 0.527 nan 8.190 nan 0.000 0.451 128 F N 1.109 121.027 119.950 -0.054 0.000 2.095 128 F HA -0.205 4.321 4.527 -0.000 0.000 0.298 128 F C 2.581 178.233 175.800 -0.246 0.000 1.104 128 F CA 2.064 60.015 58.000 -0.081 0.000 1.232 128 F CB -0.255 38.761 39.000 0.027 0.000 0.987 128 F HN 0.063 nan 8.300 nan 0.000 0.475 129 S N 0.267 115.816 115.700 -0.252 0.000 2.406 129 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 129 S C 1.874 176.006 174.600 -0.779 0.000 1.020 129 S CA 1.047 58.853 58.200 -0.656 0.000 0.965 129 S CB -0.490 62.092 63.200 -1.029 0.000 0.798 129 S HN 0.382 nan 8.310 nan 0.000 0.488 130 L N 1.478 122.319 121.223 -0.637 0.000 2.056 130 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 130 L C 1.876 178.533 176.870 -0.355 0.000 1.078 130 L CA 1.468 56.022 54.840 -0.478 0.000 0.749 130 L CB -0.323 41.389 42.059 -0.578 0.000 0.901 130 L HN 0.278 nan 8.230 nan 0.000 0.433 131 L N -1.802 119.268 121.223 -0.255 0.000 2.007 131 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 131 L C 2.445 179.259 176.870 -0.093 0.000 1.073 131 L CA 1.740 56.531 54.840 -0.081 0.000 0.744 131 L CB -1.148 40.827 42.059 -0.140 0.000 0.898 131 L HN 0.139 nan 8.230 nan 0.000 0.435 132 T N -0.341 113.990 114.554 -0.372 0.000 2.720 132 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 132 T C 1.335 175.975 174.700 -0.100 0.000 1.037 132 T CA 1.494 63.380 62.100 -0.358 0.000 1.144 132 T CB -0.355 68.048 68.868 -0.774 0.000 0.864 132 T HN 0.526 nan 8.240 nan 0.000 0.444 133 G N -0.260 108.494 108.800 -0.076 0.000 3.496 133 G HA2 0.182 4.142 3.960 -0.000 0.000 0.273 133 G HA3 0.182 4.142 3.960 -0.000 0.000 0.273 133 G C -0.346 174.628 174.900 0.123 0.000 1.279 133 G CA -0.416 44.752 45.100 0.113 0.000 1.041 133 G HN 0.399 nan 8.290 nan 0.000 0.539 134 Y N 1.181 121.520 120.300 0.066 0.000 2.537 134 Y HA 0.327 4.877 4.550 -0.000 0.000 0.339 134 Y C 1.203 177.188 175.900 0.142 0.000 1.066 134 Y CA -0.731 57.424 58.100 0.093 0.000 1.357 134 Y CB 0.130 38.617 38.460 0.045 0.000 1.175 134 Y HN 0.383 nan 8.280 nan 0.000 0.525 135 C N 1.657 121.183 119.300 0.376 0.000 3.213 135 C HA 0.745 5.205 4.460 -0.000 0.000 0.319 135 C C -0.659 174.562 174.990 0.385 0.000 1.386 135 C CA -1.321 57.896 59.018 0.332 0.000 1.494 135 C CB 1.256 29.156 27.740 0.267 0.000 1.905 135 C HN 0.710 nan 8.230 nan 0.000 0.456 136 E N 2.557 122.875 120.200 0.197 0.000 2.354 136 E HA 0.435 4.785 4.350 -0.000 0.000 0.269 136 E C -2.246 174.230 176.600 -0.207 0.000 1.036 136 E CA -0.877 55.557 56.400 0.057 0.000 0.876 136 E CB 0.310 30.020 29.700 0.018 0.000 1.009 136 E HN 0.608 nan 8.360 nan 0.000 0.416 137 P HA 0.083 nan 4.420 nan 0.000 0.268 137 P C -2.344 174.627 177.300 -0.549 0.000 1.204 137 P CA -1.049 61.450 63.100 -1.002 0.000 0.768 137 P CB -0.143 31.191 31.700 -0.610 0.000 0.842 138 P HA 0.101 nan 4.420 nan 0.000 0.274 138 P C -0.149 177.047 177.300 -0.173 0.000 1.237 138 P CA -0.124 62.832 63.100 -0.240 0.000 0.793 138 P CB 0.122 31.727 31.700 -0.160 0.000 0.977 139 T N -2.112 112.379 114.554 -0.104 0.000 2.932 139 T HA 0.368 4.717 4.350 -0.000 0.000 0.312 139 T C 1.310 175.977 174.700 -0.054 0.000 1.071 139 T CA 0.390 62.447 62.100 -0.072 0.000 1.128 139 T CB 0.196 69.035 68.868 -0.050 0.000 0.984 139 T HN 0.872 nan 8.240 nan 0.000 0.549 140 G N 0.808 109.582 108.800 -0.042 0.000 2.317 140 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.227 140 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.227 140 G C 0.070 174.957 174.900 -0.021 0.000 1.042 140 G CA -0.119 44.966 45.100 -0.026 0.000 0.623 140 G HN 1.062 nan 8.290 nan 0.000 0.509 141 V N 3.040 122.933 119.914 -0.036 0.000 2.328 141 V HA 0.599 4.719 4.120 -0.000 0.000 0.278 141 V C 0.682 176.753 176.094 -0.039 0.000 1.021 141 V CA -0.068 62.220 62.300 -0.020 0.000 0.838 141 V CB 1.312 33.137 31.823 0.003 0.000 0.999 141 V HN 0.926 nan 8.190 nan 0.000 0.447 142 S N 5.274 120.964 115.700 -0.015 0.000 2.499 142 S HA 0.349 4.819 4.470 -0.000 0.000 0.275 142 S C 1.111 175.713 174.600 0.003 0.000 1.257 142 S CA -0.665 57.524 58.200 -0.019 0.000 1.050 142 S CB 1.034 64.226 63.200 -0.014 0.000 0.937 142 S HN 0.713 nan 8.310 nan 0.000 0.490 143 L N 0.499 121.718 121.223 -0.007 0.000 2.093 143 L HA 0.219 4.559 4.340 -0.000 0.000 0.208 143 L C 1.073 177.948 176.870 0.009 0.000 1.085 143 L CA 0.355 55.212 54.840 0.030 0.000 0.755 143 L CB -0.616 41.455 42.059 0.020 0.000 0.904 143 L HN 0.845 nan 8.230 nan 0.000 0.435 144 R N 1.350 121.835 120.500 -0.024 0.000 1.933 144 R HA -0.155 4.185 4.340 -0.000 0.000 0.367 144 R C 0.051 176.298 176.300 -0.088 0.000 1.206 144 R CA 0.380 56.456 56.100 -0.040 0.000 1.060 144 R CB -0.423 29.868 30.300 -0.014 0.000 3.102 144 R HN 0.506 nan 8.270 nan 0.000 0.490 145 E N 1.665 121.790 120.200 -0.124 0.000 2.381 145 E HA -0.037 4.313 4.350 -0.000 0.000 0.198 145 E C 1.290 177.762 176.600 -0.213 0.000 1.204 145 E CA 0.995 57.259 56.400 -0.227 0.000 0.998 145 E CB 0.011 29.591 29.700 -0.201 0.000 1.080 145 E HN 0.684 nan 8.360 nan 0.000 0.481 146 G N -0.443 108.281 108.800 -0.126 0.000 2.939 146 G HA2 0.164 4.124 3.960 -0.000 0.000 0.216 146 G HA3 0.164 4.124 3.960 -0.000 0.000 0.216 146 G C 0.403 175.295 174.900 -0.013 0.000 1.125 146 G CA -0.179 44.890 45.100 -0.052 0.000 0.766 146 G HN 0.104 nan 8.290 nan 0.000 0.541 147 L N 1.240 122.430 121.223 -0.055 0.000 2.415 147 L HA 0.439 4.779 4.340 -0.000 0.000 0.268 147 L C -0.941 175.939 176.870 0.016 0.000 0.984 147 L CA -1.083 53.769 54.840 0.019 0.000 0.853 147 L CB 1.502 43.572 42.059 0.018 0.000 1.215 147 L HN -0.008 nan 8.230 nan 0.000 0.419 148 Y N 1.668 122.000 120.300 0.054 0.000 2.330 148 Y HA 0.137 4.687 4.550 -0.000 0.000 0.341 148 Y C 0.109 176.117 175.900 0.180 0.000 1.278 148 Y CA 0.285 58.470 58.100 0.141 0.000 1.453 148 Y CB 0.491 39.060 38.460 0.182 0.000 1.342 148 Y HN 0.344 nan 8.280 nan 0.000 0.590 149 F N 3.069 123.178 119.950 0.265 0.000 2.411 149 F HA 0.370 4.897 4.527 -0.000 0.000 0.350 149 F C -0.314 175.567 175.800 0.136 0.000 1.114 149 F CA -0.558 57.538 58.000 0.160 0.000 1.135 149 F CB 0.347 39.417 39.000 0.116 0.000 1.120 149 F HN 0.436 nan 8.300 nan 0.000 0.495 150 N N 7.507 125.786 118.700 -0.702 0.000 2.425 150 N HA 0.279 5.019 4.740 -0.000 0.000 0.289 150 N C -2.351 172.726 175.510 -0.721 0.000 1.074 150 N CA -1.556 51.114 53.050 -0.633 0.000 0.905 150 N CB 2.957 41.128 38.487 -0.527 0.000 1.586 150 N HN 0.231 nan 8.380 nan 0.000 0.490 151 P HA -0.057 nan 4.420 nan 0.000 0.219 151 P C 0.905 178.029 177.300 -0.293 0.000 1.150 151 P CA 1.147 64.009 63.100 -0.397 0.000 0.814 151 P CB 0.247 31.771 31.700 -0.293 0.000 0.787 152 Y N -1.391 118.862 120.300 -0.078 0.000 2.439 152 Y HA 0.042 4.592 4.550 -0.000 0.000 0.292 152 Y C 1.461 177.476 175.900 0.193 0.000 1.130 152 Y CA 0.092 58.224 58.100 0.054 0.000 1.254 152 Y CB -0.967 37.484 38.460 -0.016 0.000 1.000 152 Y HN -0.157 nan 8.280 nan 0.000 0.554 153 F N 3.624 123.620 119.950 0.076 0.000 2.538 153 F HA 0.102 4.629 4.527 -0.000 0.000 0.371 153 F C -1.182 174.651 175.800 0.056 0.000 1.087 153 F CA -3.032 55.027 58.000 0.098 0.000 1.250 153 F CB 0.745 39.734 39.000 -0.019 0.000 1.110 153 F HN -0.124 nan 8.300 nan 0.000 0.570 154 P HA -0.145 nan 4.420 nan 0.000 0.216 154 P C 1.062 178.317 177.300 -0.075 0.000 1.150 154 P CA 1.929 64.881 63.100 -0.246 0.000 0.843 154 P CB 0.006 31.484 31.700 -0.369 0.000 0.787 155 G N -1.770 107.064 108.800 0.057 0.000 3.126 155 G HA2 0.044 4.004 3.960 -0.000 0.000 0.224 155 G HA3 0.044 4.004 3.960 -0.000 0.000 0.224 155 G C 0.594 175.634 174.900 0.233 0.000 1.142 155 G CA 0.118 45.332 45.100 0.189 0.000 0.759 155 G HN 0.118 nan 8.290 nan 0.000 0.550 156 Q N -2.186 117.760 119.800 0.245 0.000 2.253 156 Q HA -0.226 4.114 4.340 -0.000 0.000 0.186 156 Q C 0.684 176.684 176.000 0.000 0.000 0.624 156 Q CA 1.271 57.094 55.803 0.033 0.000 1.417 156 Q CB -1.637 27.126 28.738 0.041 0.000 1.543 156 Q HN 0.703 nan 8.270 nan 0.000 0.809 157 A N 0.480 123.368 122.820 0.112 0.000 2.323 157 A HA 0.706 5.026 4.320 -0.000 0.000 0.305 157 A C -0.754 176.637 177.584 -0.321 0.000 1.275 157 A CA -0.438 51.595 52.037 -0.006 0.000 0.804 157 A CB 0.676 19.724 19.000 0.080 0.000 1.152 157 A HN 0.324 nan 8.150 nan 0.000 0.487 158 I N 2.628 122.917 120.570 -0.469 0.000 2.378 158 I HA 0.564 4.734 4.170 -0.000 0.000 0.291 158 I C 1.124 177.148 176.117 -0.156 0.000 0.992 158 I CA -0.356 60.496 61.300 -0.747 0.000 1.154 158 I CB 1.901 39.378 38.000 -0.871 0.000 1.315 158 I HN 0.578 nan 8.210 nan 0.000 0.448 159 G N 6.920 115.653 108.800 -0.111 0.000 2.509 159 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.218 159 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.218 159 G C 0.781 175.753 174.900 0.120 0.000 1.124 159 G CA -0.105 45.038 45.100 0.072 0.000 0.776 159 G HN 0.599 nan 8.290 nan 0.000 0.547 160 M N 1.924 121.549 119.600 0.042 0.000 2.217 160 M HA 0.558 5.038 4.480 -0.000 0.000 0.352 160 M C 0.239 176.363 176.300 -0.294 0.000 1.376 160 M CA -0.491 54.801 55.300 -0.014 0.000 1.107 160 M CB 0.867 33.519 32.600 0.087 0.000 1.723 160 M HN 0.059 nan 8.290 nan 0.000 0.461 161 A N 7.790 130.258 122.820 -0.587 0.000 2.366 161 A HA 0.536 4.856 4.320 -0.000 0.000 0.272 161 A C -2.377 174.796 177.584 -0.685 0.000 1.135 161 A CA -1.490 49.865 52.037 -1.136 0.000 0.804 161 A CB -0.474 18.062 19.000 -0.773 0.000 1.064 161 A HN 0.669 nan 8.150 nan 0.000 0.499 162 P HA 0.118 nan 4.420 nan 0.000 0.260 162 P C -2.349 174.736 177.300 -0.358 0.000 1.207 162 P CA -0.648 61.940 63.100 -0.853 0.000 0.780 162 P CB 0.216 31.243 31.700 -1.121 0.000 0.789 163 P HA 0.205 nan 4.420 nan 0.000 0.263 163 P C -0.217 176.744 177.300 -0.566 0.000 1.448 163 P CA -0.094 62.799 63.100 -0.344 0.000 0.983 163 P CB -0.106 31.465 31.700 -0.215 0.000 1.481 164 I N -0.508 119.807 120.570 -0.425 0.000 2.428 164 I HA 0.455 4.625 4.170 -0.000 0.000 0.279 164 I C -0.693 175.291 176.117 -0.222 0.000 1.040 164 I CA -1.693 59.405 61.300 -0.338 0.000 1.171 164 I CB 0.129 38.033 38.000 -0.159 0.000 1.312 164 I HN -0.154 nan 8.210 nan 0.000 0.470 165 Y N 1.529 121.790 120.300 -0.065 0.000 2.534 165 Y HA 0.625 5.175 4.550 -0.000 0.000 0.345 165 Y C -0.390 175.490 175.900 -0.034 0.000 1.031 165 Y CA -2.312 55.757 58.100 -0.052 0.000 1.022 165 Y CB 0.347 38.769 38.460 -0.063 0.000 1.292 165 Y HN 0.353 nan 8.280 nan 0.000 0.459 166 N N 3.308 122.117 118.700 0.182 0.000 2.256 166 N HA 0.000 4.740 4.740 -0.000 0.000 0.277 166 N C -0.899 174.686 175.510 0.126 0.000 1.362 166 N CA 1.135 54.254 53.050 0.115 0.000 0.861 166 N CB -0.190 38.347 38.487 0.083 0.000 1.136 166 N HN 0.623 nan 8.380 nan 0.000 0.492 167 E N -0.543 119.699 120.200 0.070 0.000 4.220 167 E HA -0.148 4.202 4.350 -0.000 0.000 0.160 167 E C -1.272 175.347 176.600 0.032 0.000 1.630 167 E CA 0.304 56.719 56.400 0.026 0.000 0.960 167 E CB -1.014 28.696 29.700 0.017 0.000 1.061 167 E HN 0.346 nan 8.360 nan 0.000 0.360 168 V N 3.073 122.950 119.914 -0.062 0.000 2.250 168 V HA 0.449 4.569 4.120 -0.000 0.000 0.268 168 V C 0.620 176.603 176.094 -0.185 0.000 1.043 168 V CA -0.713 61.529 62.300 -0.098 0.000 0.814 168 V CB 0.450 32.149 31.823 -0.206 0.000 1.072 168 V HN 0.650 nan 8.190 nan 0.000 0.451 169 L N 2.154 123.271 121.223 -0.176 0.000 0.584 169 L HA -0.145 4.195 4.340 -0.000 0.000 0.356 169 L C 0.418 177.030 176.870 -0.431 0.000 0.992 169 L CA 1.034 55.722 54.840 -0.253 0.000 1.223 169 L CB 0.311 42.222 42.059 -0.247 0.000 0.009 169 L HN 0.992 nan 8.230 nan 0.000 0.091 170 E N 0.929 120.880 120.200 -0.415 0.000 2.285 170 E HA 0.704 5.054 4.350 -0.000 0.000 0.254 170 E C -1.057 175.183 176.600 -0.600 0.000 1.011 170 E CA -0.702 55.387 56.400 -0.519 0.000 0.873 170 E CB 1.237 30.827 29.700 -0.184 0.000 1.229 170 E HN 0.290 nan 8.360 nan 0.000 0.422 171 F N -0.392 119.560 119.950 0.003 0.000 2.541 171 F HA 0.197 4.724 4.527 -0.000 0.000 0.331 171 F C 1.244 177.052 175.800 0.014 0.000 1.057 171 F CA -0.919 57.087 58.000 0.010 0.000 0.975 171 F CB 1.037 40.042 39.000 0.008 0.000 1.246 171 F HN 0.505 nan 8.300 nan 0.000 0.484 172 D N -0.101 120.428 120.400 0.214 0.000 2.144 172 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 172 D C 0.259 176.624 176.300 0.109 0.000 0.984 172 D CA 1.156 55.231 54.000 0.126 0.000 0.834 172 D CB -0.048 40.814 40.800 0.104 0.000 0.955 172 D HN 0.371 nan 8.370 nan 0.000 0.465 173 D N -0.545 119.926 120.400 0.119 0.000 2.414 173 D HA 0.129 4.769 4.640 -0.000 0.000 0.242 173 D C 0.467 176.835 176.300 0.114 0.000 1.129 173 D CA 0.202 54.246 54.000 0.074 0.000 0.885 173 D CB 1.250 42.056 40.800 0.010 0.000 1.198 173 D HN 0.209 nan 8.370 nan 0.000 0.437 174 G N 2.368 111.213 108.800 0.075 0.000 3.090 174 G HA2 0.077 4.037 3.960 -0.000 0.000 0.259 174 G HA3 0.077 4.037 3.960 -0.000 0.000 0.259 174 G C 0.062 175.016 174.900 0.091 0.000 0.797 174 G CA -0.068 45.081 45.100 0.082 0.000 2.032 174 G HN 0.262 nan 8.290 nan 0.000 0.614 175 T N 2.262 116.911 114.554 0.158 0.000 2.771 175 T HA 0.429 4.779 4.350 -0.000 0.000 0.281 175 T C -2.522 172.338 174.700 0.267 0.000 0.982 175 T CA -1.136 61.045 62.100 0.136 0.000 0.978 175 T CB 2.200 71.025 68.868 -0.071 0.000 0.930 175 T HN 0.044 nan 8.240 nan 0.000 0.447 176 P HA 0.329 nan 4.420 nan 0.000 0.271 176 P C -0.511 176.934 177.300 0.242 0.000 1.226 176 P CA -0.438 62.761 63.100 0.166 0.000 0.765 176 P CB 0.377 32.136 31.700 0.097 0.000 0.835 177 A N 3.012 125.980 122.820 0.246 0.000 3.135 177 A HA 0.275 4.595 4.320 -0.000 0.000 0.253 177 A C 0.778 178.447 177.584 0.142 0.000 1.638 177 A CA -0.245 51.948 52.037 0.260 0.000 1.295 177 A CB -1.265 17.768 19.000 0.054 0.000 1.106 177 A HN 0.554 nan 8.150 nan 0.000 0.648 178 T N -2.079 112.555 114.554 0.133 0.000 2.860 178 T HA 0.220 4.570 4.350 -0.000 0.000 0.299 178 T C 1.381 176.131 174.700 0.083 0.000 1.045 178 T CA -0.551 61.604 62.100 0.092 0.000 1.071 178 T CB 0.632 69.549 68.868 0.081 0.000 0.985 178 T HN 0.353 nan 8.240 nan 0.000 0.537 179 M N 1.486 121.119 119.600 0.055 0.000 2.089 179 M HA -0.192 4.288 4.480 -0.000 0.000 0.257 179 M C 2.530 178.833 176.300 0.006 0.000 1.071 179 M CA 2.577 57.888 55.300 0.018 0.000 1.096 179 M CB -0.916 31.688 32.600 0.006 0.000 1.330 179 M HN 0.988 nan 8.290 nan 0.000 0.403 180 S N -0.532 115.193 115.700 0.042 0.000 2.368 180 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 180 S C 1.736 176.467 174.600 0.218 0.000 1.029 180 S CA 0.838 59.111 58.200 0.122 0.000 0.988 180 S CB -0.566 62.732 63.200 0.164 0.000 0.838 180 S HN 0.505 nan 8.310 nan 0.000 0.462 181 Q N 0.672 120.560 119.800 0.147 0.000 2.172 181 Q HA 0.062 4.402 4.340 -0.000 0.000 0.200 181 Q C 2.486 178.585 176.000 0.165 0.000 0.964 181 Q CA 1.037 56.919 55.803 0.131 0.000 0.855 181 Q CB -0.511 28.284 28.738 0.095 0.000 0.918 181 Q HN 0.543 nan 8.270 nan 0.000 0.444 182 V N 0.811 120.829 119.914 0.172 0.000 2.307 182 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 182 V C 2.326 178.507 176.094 0.145 0.000 1.045 182 V CA 1.810 64.210 62.300 0.167 0.000 1.024 182 V CB -0.884 30.983 31.823 0.073 0.000 0.651 182 V HN 0.303 nan 8.190 nan 0.000 0.449 183 A N -0.408 122.490 122.820 0.129 0.000 1.969 183 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 183 A C 2.348 180.204 177.584 0.455 0.000 1.169 183 A CA 1.763 53.893 52.037 0.155 0.000 0.635 183 A CB -0.423 18.477 19.000 -0.166 0.000 0.810 183 A HN 0.424 nan 8.150 nan 0.000 0.445 184 K N 0.039 120.761 120.400 0.536 0.000 2.025 184 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 184 K C 1.147 177.956 176.600 0.348 0.000 1.049 184 K CA 1.820 58.382 56.287 0.457 0.000 0.933 184 K CB -0.398 32.227 32.500 0.208 0.000 0.714 184 K HN 0.352 nan 8.250 nan 0.000 0.438 185 D N 0.818 121.358 120.400 0.232 0.000 2.117 185 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 185 D C 2.017 178.446 176.300 0.216 0.000 0.987 185 D CA 1.593 55.696 54.000 0.172 0.000 0.829 185 D CB -0.217 40.636 40.800 0.089 0.000 0.961 185 D HN 0.212 nan 8.370 nan 0.000 0.460 186 V N -0.019 120.028 119.914 0.220 0.000 2.343 186 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 186 V C 2.695 178.934 176.094 0.242 0.000 1.051 186 V CA 1.277 63.727 62.300 0.249 0.000 1.036 186 V CB -1.373 30.563 31.823 0.189 0.000 0.654 186 V HN 0.185 nan 8.190 nan 0.000 0.451 187 C N 0.937 120.350 119.300 0.189 0.000 2.425 187 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 187 C C 3.057 177.976 174.990 -0.119 0.000 1.280 187 C CA 1.743 60.781 59.018 0.033 0.000 1.744 187 C CB -1.402 26.375 27.740 0.062 0.000 1.989 187 C HN 0.677 nan 8.230 nan 0.000 0.491 188 T N 0.402 114.963 114.554 0.012 0.000 2.951 188 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 188 T C 1.413 176.122 174.700 0.015 0.000 1.073 188 T CA 1.051 63.131 62.100 -0.034 0.000 1.134 188 T CB -0.298 68.661 68.868 0.152 0.000 0.884 188 T HN 0.586 nan 8.240 nan 0.000 0.479 189 F N 1.555 121.509 119.950 0.006 0.000 2.219 189 F HA 0.238 4.765 4.527 -0.000 0.000 0.294 189 F C 1.677 177.552 175.800 0.126 0.000 1.086 189 F CA 0.653 58.705 58.000 0.087 0.000 1.330 189 F CB -0.355 38.723 39.000 0.128 0.000 1.047 189 F HN -0.010 nan 8.300 nan 0.000 0.495 190 L N 0.058 121.269 121.223 -0.020 0.000 2.275 190 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 190 L C 2.456 179.218 176.870 -0.180 0.000 1.119 190 L CA 0.789 55.546 54.840 -0.137 0.000 0.790 190 L CB -0.598 41.453 42.059 -0.014 0.000 0.919 190 L HN 0.064 nan 8.230 nan 0.000 0.443 191 R N -0.094 120.280 120.500 -0.211 0.000 2.081 191 R HA -0.231 4.109 4.340 -0.000 0.000 0.235 191 R C 2.024 178.201 176.300 -0.205 0.000 1.131 191 R CA 1.716 57.653 56.100 -0.271 0.000 0.960 191 R CB -0.744 29.241 30.300 -0.524 0.000 0.856 191 R HN 0.445 nan 8.270 nan 0.000 0.436 192 W N 0.145 121.227 121.300 -0.363 0.000 2.436 192 W HA 0.083 4.743 4.660 -0.000 0.000 0.284 192 W C 1.391 177.714 176.519 -0.326 0.000 1.225 192 W CA 1.384 58.553 57.345 -0.293 0.000 1.271 192 W CB -0.146 29.166 29.460 -0.248 0.000 1.114 192 W HN 0.152 nan 8.180 nan 0.000 0.559 193 A N -0.313 122.310 122.820 -0.329 0.000 2.276 193 A HA 0.438 4.758 4.320 -0.000 0.000 0.212 193 A C 1.484 178.840 177.584 -0.380 0.000 1.230 193 A CA 1.162 52.931 52.037 -0.446 0.000 0.844 193 A CB -0.821 17.888 19.000 -0.485 0.000 0.860 193 A HN 0.329 nan 8.150 nan 0.000 0.486 194 A N -1.056 121.600 122.820 -0.272 0.000 2.027 194 A HA 0.422 4.742 4.320 -0.000 0.000 0.196 194 A C 0.521 178.103 177.584 -0.003 0.000 1.573 194 A CA 0.517 52.529 52.037 -0.041 0.000 1.097 194 A CB 0.440 19.478 19.000 0.064 0.000 1.196 194 A HN 0.311 nan 8.150 nan 0.000 0.462 195 E N 0.333 120.444 120.200 -0.148 0.000 3.132 195 E HA 0.344 4.694 4.350 -0.000 0.000 0.241 195 E C -2.383 174.084 176.600 -0.223 0.000 1.196 195 E CA -1.646 54.688 56.400 -0.111 0.000 0.869 195 E CB 1.288 30.980 29.700 -0.014 0.000 1.387 195 E HN 0.125 nan 8.360 nan 0.000 0.393 196 P HA -0.184 nan 4.420 nan 0.000 0.219 196 P C 1.033 178.254 177.300 -0.131 0.000 1.150 196 P CA 0.833 63.576 63.100 -0.595 0.000 0.814 196 P CB 0.225 31.498 31.700 -0.711 0.000 0.787 197 E N -0.301 119.861 120.200 -0.064 0.000 2.338 197 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 197 E C 1.658 178.321 176.600 0.106 0.000 1.007 197 E CA 0.919 57.341 56.400 0.037 0.000 0.849 197 E CB -1.277 28.418 29.700 -0.010 0.000 0.774 197 E HN 0.348 nan 8.360 nan 0.000 0.506 198 H N 2.130 121.210 119.070 0.018 0.000 2.273 198 H HA -0.241 4.315 4.556 -0.000 0.000 0.284 198 H C 1.320 176.700 175.328 0.088 0.000 1.113 198 H CA 3.078 59.152 56.048 0.044 0.000 1.169 198 H CB -0.204 29.581 29.762 0.038 0.000 1.349 198 H HN 0.148 nan 8.280 nan 0.000 0.484 199 D N -1.422 119.121 120.400 0.238 0.000 2.123 199 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 199 D C 2.202 178.585 176.300 0.137 0.000 0.992 199 D CA 1.651 55.761 54.000 0.183 0.000 0.833 199 D CB -0.485 40.483 40.800 0.279 0.000 0.954 199 D HN 0.616 nan 8.370 nan 0.000 0.455 200 H N 0.130 119.223 119.070 0.038 0.000 2.357 200 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 200 H C 2.270 177.583 175.328 -0.025 0.000 1.082 200 H CA 1.121 57.175 56.048 0.010 0.000 1.342 200 H CB 0.298 30.066 29.762 0.011 0.000 1.389 200 H HN 0.061 nan 8.280 nan 0.000 0.511 201 R N 0.576 121.085 120.500 0.015 0.000 2.115 201 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 201 R C 1.724 177.978 176.300 -0.076 0.000 1.111 201 R CA 1.169 57.221 56.100 -0.081 0.000 0.976 201 R CB -0.073 30.170 30.300 -0.094 0.000 0.870 201 R HN 0.123 nan 8.270 nan 0.000 0.445 202 K N 0.992 121.335 120.400 -0.095 0.000 2.148 202 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 202 K C 2.059 178.645 176.600 -0.023 0.000 1.050 202 K CA 1.133 57.367 56.287 -0.088 0.000 0.942 202 K CB -0.356 32.063 32.500 -0.135 0.000 0.724 202 K HN 0.317 nan 8.250 nan 0.000 0.446 203 R N 0.660 121.174 120.500 0.023 0.000 2.061 203 R HA 0.039 4.379 4.340 -0.000 0.000 0.230 203 R C 2.325 178.649 176.300 0.040 0.000 1.140 203 R CA 1.331 57.464 56.100 0.055 0.000 0.940 203 R CB -0.091 30.280 30.300 0.119 0.000 0.839 203 R HN 0.099 nan 8.270 nan 0.000 0.429 204 M N -0.489 119.130 119.600 0.031 0.000 2.296 204 M HA -0.017 4.463 4.480 -0.000 0.000 0.265 204 M C 2.241 178.525 176.300 -0.027 0.000 1.064 204 M CA 1.445 56.738 55.300 -0.011 0.000 1.109 204 M CB -0.244 32.309 32.600 -0.078 0.000 1.396 204 M HN 0.352 nan 8.290 nan 0.000 0.430 205 G N 1.089 109.869 108.800 -0.034 0.000 2.422 205 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 205 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 205 G C 1.463 176.348 174.900 -0.023 0.000 1.146 205 G CA 0.680 45.759 45.100 -0.036 0.000 0.769 205 G HN 0.389 nan 8.290 nan 0.000 0.547 206 L N 0.424 121.639 121.223 -0.014 0.000 2.056 206 L HA 0.104 4.444 4.340 -0.000 0.000 0.207 206 L C 2.670 179.536 176.870 -0.006 0.000 1.078 206 L CA 1.999 56.834 54.840 -0.008 0.000 0.749 206 L CB -0.389 41.670 42.059 -0.000 0.000 0.901 206 L HN 0.127 nan 8.230 nan 0.000 0.433 207 K N -0.981 119.417 120.400 -0.003 0.000 2.097 207 K HA -0.169 4.150 4.320 -0.000 0.000 0.205 207 K C 2.127 178.722 176.600 -0.009 0.000 1.050 207 K CA 1.579 57.865 56.287 -0.002 0.000 0.938 207 K CB -0.377 32.126 32.500 0.005 0.000 0.718 207 K HN 0.350 nan 8.250 nan 0.000 0.442 208 M N 1.325 120.915 119.600 -0.016 0.000 2.065 208 M HA -0.174 4.306 4.480 -0.000 0.000 0.259 208 M C 1.963 178.252 176.300 -0.019 0.000 1.069 208 M CA 1.738 57.025 55.300 -0.021 0.000 1.110 208 M CB -0.423 32.160 32.600 -0.028 0.000 1.328 208 M HN 0.175 nan 8.290 nan 0.000 0.405 209 L N -0.133 121.079 121.223 -0.018 0.000 2.046 209 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 209 L C 2.503 179.365 176.870 -0.014 0.000 1.077 209 L CA 1.041 55.870 54.840 -0.018 0.000 0.747 209 L CB -0.679 41.370 42.059 -0.017 0.000 0.896 209 L HN 0.339 nan 8.230 nan 0.000 0.432 210 L N -1.398 119.819 121.223 -0.010 0.000 2.141 210 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 210 L C 2.525 179.391 176.870 -0.007 0.000 1.094 210 L CA 0.787 55.623 54.840 -0.007 0.000 0.763 210 L CB -0.189 41.868 42.059 -0.004 0.000 0.908 210 L HN 0.301 nan 8.230 nan 0.000 0.437 211 M N -1.082 118.513 119.600 -0.008 0.000 2.123 211 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 211 M C 2.181 178.477 176.300 -0.008 0.000 1.069 211 M CA 1.774 57.070 55.300 -0.006 0.000 1.133 211 M CB -0.243 32.353 32.600 -0.007 0.000 1.356 211 M HN 0.070 nan 8.290 nan 0.000 0.415 212 M N -0.941 118.652 119.600 -0.013 0.000 2.159 212 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 212 M C 2.085 178.374 176.300 -0.018 0.000 1.063 212 M CA 1.664 56.954 55.300 -0.016 0.000 1.110 212 M CB -1.748 30.839 32.600 -0.022 0.000 1.374 212 M HN 0.448 nan 8.290 nan 0.000 0.411 213 G N -0.298 108.492 108.800 -0.017 0.000 2.443 213 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 213 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 213 G C 1.626 176.520 174.900 -0.010 0.000 1.131 213 G CA 0.369 45.459 45.100 -0.017 0.000 0.775 213 G HN 0.372 nan 8.290 nan 0.000 0.547 214 L N -0.539 120.681 121.223 -0.005 0.000 2.168 214 L HA 0.345 4.685 4.340 -0.000 0.000 0.203 214 L C 2.656 179.529 176.870 0.006 0.000 1.078 214 L CA 0.450 55.290 54.840 0.001 0.000 0.780 214 L CB 0.013 42.073 42.059 0.001 0.000 0.939 214 L HN 0.135 nan 8.230 nan 0.000 0.451 215 L N -1.258 119.967 121.223 0.003 0.000 2.095 215 L HA -0.148 4.192 4.340 -0.000 0.000 0.204 215 L C 2.355 179.234 176.870 0.015 0.000 1.080 215 L CA 0.779 55.625 54.840 0.009 0.000 0.759 215 L CB -0.353 41.709 42.059 0.005 0.000 0.914 215 L HN 0.231 nan 8.230 nan 0.000 0.439 216 L N 0.080 121.303 121.223 0.000 0.000 1.990 216 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 216 L C -0.168 176.711 176.870 0.016 0.000 1.072 216 L CA 1.815 56.649 54.840 -0.010 0.000 0.755 216 L CB -1.580 40.449 42.059 -0.051 0.000 0.889 216 L HN 0.246 nan 8.230 nan 0.000 0.432 217 P HA -0.135 nan 4.420 nan 0.000 0.219 217 P C 1.895 179.272 177.300 0.128 0.000 1.150 217 P CA 1.168 64.317 63.100 0.080 0.000 0.814 217 P CB 0.115 31.843 31.700 0.047 0.000 0.787 218 L N -1.043 120.225 121.223 0.075 0.000 2.027 218 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 218 L C 2.258 179.171 176.870 0.070 0.000 1.074 218 L CA 1.392 56.268 54.840 0.060 0.000 0.745 218 L CB -0.874 41.204 42.059 0.031 0.000 0.898 218 L HN -0.130 nan 8.230 nan 0.000 0.433 219 V N -1.168 118.794 119.914 0.079 0.000 2.427 219 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 219 V C 2.196 178.373 176.094 0.138 0.000 1.051 219 V CA 1.499 63.851 62.300 0.086 0.000 1.048 219 V CB -0.739 31.126 31.823 0.069 0.000 0.666 219 V HN 0.358 nan 8.190 nan 0.000 0.456 220 Y N 1.655 121.959 120.300 0.006 0.000 2.097 220 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 220 Y C 2.456 178.371 175.900 0.025 0.000 1.152 220 Y CA 1.578 59.680 58.100 0.004 0.000 1.136 220 Y CB -0.720 37.736 38.460 -0.007 0.000 0.975 220 Y HN 0.165 nan 8.280 nan 0.000 0.498 221 A N -0.077 122.800 122.820 0.094 0.000 1.972 221 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 221 A C 2.317 179.918 177.584 0.027 0.000 1.169 221 A CA 1.831 53.878 52.037 0.017 0.000 0.635 221 A CB -0.699 18.329 19.000 0.048 0.000 0.810 221 A HN 0.551 nan 8.150 nan 0.000 0.446 222 M N -0.736 118.887 119.600 0.038 0.000 2.086 222 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 222 M C 2.356 178.728 176.300 0.120 0.000 1.067 222 M CA 1.832 57.159 55.300 0.046 0.000 1.116 222 M CB -0.520 32.101 32.600 0.035 0.000 1.348 222 M HN 0.444 nan 8.290 nan 0.000 0.407 223 K N 0.664 121.124 120.400 0.099 0.000 2.057 223 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 223 K C 2.042 178.735 176.600 0.155 0.000 1.050 223 K CA 1.497 57.874 56.287 0.150 0.000 0.935 223 K CB -0.137 32.398 32.500 0.057 0.000 0.715 223 K HN 0.065 nan 8.250 nan 0.000 0.439 224 R N -0.015 120.464 120.500 -0.036 0.000 2.120 224 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 224 R C 2.315 178.663 176.300 0.081 0.000 1.123 224 R CA 1.931 57.990 56.100 -0.070 0.000 0.975 224 R CB -0.472 29.666 30.300 -0.271 0.000 0.866 224 R HN 0.469 nan 8.270 nan 0.000 0.446 225 H N 0.175 119.253 119.070 0.013 0.000 2.276 225 H HA -0.005 4.551 4.556 -0.000 0.000 0.301 225 H C 1.470 176.821 175.328 0.038 0.000 1.073 225 H CA 1.910 57.971 56.048 0.021 0.000 1.311 225 H CB 0.186 29.956 29.762 0.013 0.000 1.379 225 H HN -0.006 nan 8.280 nan 0.000 0.494 226 K N -0.274 120.216 120.400 0.149 0.000 2.097 226 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 226 K C 1.915 178.476 176.600 -0.064 0.000 1.049 226 K CA 1.328 57.628 56.287 0.021 0.000 0.933 226 K CB -0.381 32.179 32.500 0.099 0.000 0.717 226 K HN 0.468 nan 8.250 nan 0.000 0.442 227 W N 1.510 122.775 121.300 -0.059 0.000 2.800 227 W HA -0.076 4.584 4.660 -0.000 0.000 0.249 227 W C 2.402 178.876 176.519 -0.075 0.000 1.294 227 W CA 1.128 58.436 57.345 -0.061 0.000 1.402 227 W CB -0.194 29.232 29.460 -0.058 0.000 1.126 227 W HN 0.128 nan 8.180 nan 0.000 0.652 228 S N -0.782 114.962 115.700 0.073 0.000 2.442 228 S HA -0.174 4.296 4.470 -0.000 0.000 0.236 228 S C 1.753 176.333 174.600 -0.034 0.000 1.007 228 S CA 1.377 59.582 58.200 0.008 0.000 0.965 228 S CB -0.896 62.281 63.200 -0.039 0.000 0.773 228 S HN 0.058 nan 8.310 nan 0.000 0.504 229 V N 1.949 121.812 119.914 -0.085 0.000 2.332 229 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 229 V C 2.503 178.551 176.094 -0.077 0.000 1.055 229 V CA 2.030 64.269 62.300 -0.101 0.000 1.038 229 V CB -0.729 31.005 31.823 -0.148 0.000 0.651 229 V HN 0.523 nan 8.190 nan 0.000 0.450 230 L N -1.054 120.124 121.223 -0.076 0.000 2.162 230 L HA -0.012 4.328 4.340 -0.000 0.000 0.205 230 L C 2.561 179.459 176.870 0.046 0.000 1.086 230 L CA 0.965 55.787 54.840 -0.031 0.000 0.778 230 L CB -0.640 41.373 42.059 -0.076 0.000 0.928 230 L HN 0.168 nan 8.230 nan 0.000 0.446 231 K N 0.445 120.899 120.400 0.089 0.000 2.147 231 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 231 K C 2.102 178.725 176.600 0.038 0.000 1.049 231 K CA 1.726 58.063 56.287 0.083 0.000 0.936 231 K CB -0.200 32.354 32.500 0.090 0.000 0.722 231 K HN 0.417 nan 8.250 nan 0.000 0.446 232 S N 0.749 116.460 115.700 0.018 0.000 2.540 232 S HA 0.007 4.477 4.470 -0.000 0.000 0.218 232 S C 0.780 175.380 174.600 -0.000 0.000 0.977 232 S CA -0.634 57.569 58.200 0.005 0.000 0.918 232 S CB -0.168 63.030 63.200 -0.004 0.000 0.806 232 S HN 0.267 nan 8.310 nan 0.000 0.496 233 R N 2.151 122.650 120.500 -0.003 0.000 2.585 233 R HA 0.152 4.492 4.340 -0.000 0.000 0.275 233 R C -0.801 175.500 176.300 0.000 0.000 1.018 233 R CA 0.174 56.269 56.100 -0.008 0.000 1.072 233 R CB 0.258 30.548 30.300 -0.015 0.000 0.953 233 R HN 0.023 nan 8.270 nan 0.000 0.419 234 K N 4.982 125.382 120.400 -0.000 0.000 2.270 234 K HA 0.378 4.698 4.320 -0.000 0.000 0.255 234 K C -0.448 176.158 176.600 0.009 0.000 0.936 234 K CA -0.765 55.526 56.287 0.006 0.000 0.809 234 K CB 2.049 34.553 32.500 0.006 0.000 1.131 234 K HN 0.547 nan 8.250 nan 0.000 0.427 235 L N 1.512 122.744 121.223 0.015 0.000 2.322 235 L HA 0.686 5.026 4.340 -0.000 0.000 0.279 235 L C -0.109 176.784 176.870 0.039 0.000 1.036 235 L CA -0.983 53.870 54.840 0.023 0.000 0.807 235 L CB 1.742 43.810 42.059 0.016 0.000 1.226 235 L HN 0.663 nan 8.230 nan 0.000 0.433 236 A N 2.355 125.209 122.820 0.056 0.000 2.398 236 A HA 0.557 4.877 4.320 -0.000 0.000 0.301 236 A C -1.858 175.814 177.584 0.146 0.000 1.041 236 A CA -0.400 51.684 52.037 0.080 0.000 0.711 236 A CB 1.336 20.365 19.000 0.047 0.000 1.240 236 A HN 0.546 nan 8.150 nan 0.000 0.420 237 Y N 2.081 122.379 120.300 -0.003 0.000 2.342 237 Y HA 0.616 5.165 4.550 -0.000 0.000 0.338 237 Y C 0.143 176.042 175.900 -0.003 0.000 0.965 237 Y CA -0.968 57.130 58.100 -0.003 0.000 1.159 237 Y CB 1.139 39.598 38.460 -0.002 0.000 1.157 237 Y HN 0.642 nan 8.280 nan 0.000 0.486 238 R N 7.086 127.484 120.500 -0.169 0.000 2.724 238 R HA 0.313 4.653 4.340 -0.000 0.000 0.284 238 R C -2.433 173.658 176.300 -0.349 0.000 1.481 238 R CA -1.654 54.292 56.100 -0.256 0.000 1.652 238 R CB 0.376 30.618 30.300 -0.096 0.000 1.175 238 R HN 0.534 nan 8.270 nan 0.000 0.613 239 P HA 0.234 nan 4.420 nan 0.000 0.274 239 P C -2.411 174.767 177.300 -0.203 0.000 1.231 239 P CA -1.172 61.684 63.100 -0.405 0.000 0.790 239 P CB 0.184 31.570 31.700 -0.523 0.000 0.951 240 P HA 0.096 nan 4.420 nan 0.000 0.269 240 P C -0.748 176.513 177.300 -0.066 0.000 1.215 240 P CA -0.370 62.686 63.100 -0.072 0.000 0.780 240 P CB 0.422 32.096 31.700 -0.042 0.000 0.898 241 K N 0.000 120.368 120.400 -0.053 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 241 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543