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_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 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.221 58.200 0.034 0.000 1.107 1 S CB 0.000 63.227 63.200 0.045 0.000 0.593 2 D N 0.337 120.735 120.400 -0.003 0.000 2.363 2 D HA 0.149 4.789 4.640 0.000 0.000 0.220 2 D C 0.710 176.991 176.300 -0.030 0.000 0.994 2 D CA 0.193 54.183 54.000 -0.018 0.000 0.890 2 D CB -0.443 40.351 40.800 -0.010 0.000 0.906 2 D HN 0.514 nan 8.370 nan 0.000 0.530 3 L N 0.482 121.688 121.223 -0.028 0.000 2.452 3 L HA 0.311 4.651 4.340 0.000 0.000 0.267 3 L C 0.356 177.173 176.870 -0.089 0.000 1.188 3 L CA 0.023 54.836 54.840 -0.046 0.000 0.821 3 L CB 0.542 42.584 42.059 -0.028 0.000 1.102 3 L HN 0.019 nan 8.230 nan 0.000 0.470 4 E N 1.589 121.704 120.200 -0.140 0.000 2.288 4 E HA 0.546 4.896 4.350 0.000 0.000 0.268 4 E C -1.435 174.956 176.600 -0.348 0.000 0.885 4 E CA -0.806 55.444 56.400 -0.251 0.000 0.767 4 E CB 2.794 32.306 29.700 -0.313 0.000 1.220 4 E HN 0.210 nan 8.360 nan 0.000 0.427 5 L N 2.773 123.788 121.223 -0.348 0.000 2.342 5 L HA 0.379 4.719 4.340 0.000 0.000 0.276 5 L C -1.521 175.250 176.870 -0.164 0.000 0.997 5 L CA -0.293 54.372 54.840 -0.291 0.000 0.838 5 L CB 0.721 42.558 42.059 -0.370 0.000 1.224 5 L HN 0.589 nan 8.230 nan 0.000 0.416 6 H N 5.108 124.271 119.070 0.156 0.000 2.487 6 H HA 0.474 5.030 4.556 0.000 0.000 0.333 6 H C -2.074 173.488 175.328 0.389 0.000 1.114 6 H CA -1.594 54.599 56.048 0.242 0.000 1.310 6 H CB 0.706 30.550 29.762 0.137 0.000 1.462 6 H HN 0.519 nan 8.280 nan 0.000 0.516 7 P HA 0.031 nan 4.420 nan 0.000 0.268 7 P C -2.467 175.013 177.300 0.300 0.000 1.205 7 P CA -1.133 62.213 63.100 0.410 0.000 0.771 7 P CB 0.682 32.577 31.700 0.324 0.000 0.858 8 P HA 0.136 nan 4.420 nan 0.000 0.279 8 P C -0.491 176.809 177.300 0.001 0.000 1.282 8 P CA -0.366 62.761 63.100 0.044 0.000 0.788 8 P CB 0.556 32.195 31.700 -0.103 0.000 1.139 9 S N -0.097 115.551 115.700 -0.088 0.000 2.422 9 S HA 0.337 4.807 4.470 0.000 0.000 0.298 9 S C -0.457 174.009 174.600 -0.224 0.000 1.118 9 S CA -0.148 58.038 58.200 -0.023 0.000 1.083 9 S CB -0.497 62.712 63.200 0.015 0.000 0.971 9 S HN 0.216 nan 8.310 nan 0.000 0.478 10 Y N 3.761 124.007 120.300 -0.090 0.000 2.301 10 Y HA 0.315 4.865 4.550 0.000 0.000 0.325 10 Y C -1.628 173.994 175.900 -0.464 0.000 1.203 10 Y CA -2.070 55.764 58.100 -0.444 0.000 1.255 10 Y CB 0.588 38.459 38.460 -0.982 0.000 1.232 10 Y HN 0.441 nan 8.280 nan 0.000 0.501 11 P HA -0.000 nan 4.420 nan 0.000 0.225 11 P C -1.236 175.918 177.300 -0.242 0.000 1.813 11 P CA -0.274 62.700 63.100 -0.210 0.000 1.013 11 P CB -0.641 30.964 31.700 -0.157 0.000 1.961 12 W N 1.272 122.472 121.300 -0.166 0.000 2.231 12 W HA 0.001 4.661 4.660 0.000 0.000 0.341 12 W C 1.884 178.240 176.519 -0.272 0.000 1.298 12 W CA 0.122 57.279 57.345 -0.314 0.000 1.266 12 W CB -0.200 28.853 29.460 -0.679 0.000 1.172 12 W HN 0.248 nan 8.180 nan 0.000 0.568 13 S N 0.447 116.184 115.700 0.061 0.000 2.547 13 S HA -0.214 4.256 4.470 0.000 0.000 0.235 13 S C 1.097 175.779 174.600 0.137 0.000 0.980 13 S CA 1.277 59.529 58.200 0.085 0.000 0.941 13 S CB -0.701 62.568 63.200 0.115 0.000 0.763 13 S HN 0.709 nan 8.310 nan 0.000 0.532 14 H N -0.428 118.760 119.070 0.197 0.000 2.542 14 H HA 0.431 4.988 4.556 0.000 0.000 0.283 14 H C 1.684 177.145 175.328 0.222 0.000 1.059 14 H CA -0.313 55.848 56.048 0.188 0.000 1.162 14 H CB -0.201 29.590 29.762 0.049 0.000 1.539 14 H HN 0.385 nan 8.280 nan 0.000 0.543 15 R N 1.626 122.139 120.500 0.021 0.000 2.090 15 R HA 0.031 4.372 4.340 0.000 0.000 0.228 15 R C 1.068 177.432 176.300 0.108 0.000 1.110 15 R CA 0.796 56.943 56.100 0.079 0.000 0.973 15 R CB -0.150 30.198 30.300 0.080 0.000 0.869 15 R HN 0.312 nan 8.270 nan 0.000 0.440 16 G N 0.292 109.150 108.800 0.097 0.000 2.594 16 G HA2 0.038 3.998 3.960 0.000 0.000 0.243 16 G HA3 0.038 3.998 3.960 0.000 0.000 0.243 16 G C 0.783 175.728 174.900 0.075 0.000 1.229 16 G CA -0.691 44.453 45.100 0.075 0.000 0.843 16 G HN 0.106 nan 8.290 nan 0.000 0.578 17 L N 0.411 121.661 121.223 0.045 0.000 2.043 17 L HA -0.092 4.248 4.340 0.000 0.000 0.212 17 L C 2.282 179.163 176.870 0.018 0.000 1.075 17 L CA 1.665 56.519 54.840 0.024 0.000 0.752 17 L CB -0.424 41.643 42.059 0.013 0.000 0.891 17 L HN 0.499 nan 8.230 nan 0.000 0.432 18 L N -1.508 119.735 121.223 0.034 0.000 2.857 18 L HA 0.143 4.483 4.340 0.000 0.000 0.249 18 L C 0.512 177.424 176.870 0.070 0.000 1.172 18 L CA -0.222 54.640 54.840 0.036 0.000 0.980 18 L CB 0.325 42.402 42.059 0.029 0.000 1.299 18 L HN -0.028 nan 8.230 nan 0.000 0.535 19 S N 0.902 116.665 115.700 0.105 0.000 2.439 19 S HA 0.264 4.734 4.470 0.000 0.000 0.282 19 S C 0.620 175.391 174.600 0.285 0.000 1.170 19 S CA -0.507 57.791 58.200 0.164 0.000 1.054 19 S CB 1.060 64.357 63.200 0.161 0.000 0.956 19 S HN 0.402 nan 8.310 nan 0.000 0.490 20 S N 3.931 119.790 115.700 0.265 0.000 2.634 20 S HA 0.498 4.968 4.470 0.000 0.000 0.261 20 S C 0.143 174.944 174.600 0.335 0.000 1.271 20 S CA -0.862 57.554 58.200 0.359 0.000 0.985 20 S CB 0.098 63.447 63.200 0.248 0.000 0.968 20 S HN 0.537 nan 8.310 nan 0.000 0.568 21 L N 1.138 122.493 121.223 0.221 0.000 2.452 21 L HA 0.268 4.609 4.340 0.000 0.000 0.267 21 L C 0.680 177.655 176.870 0.175 0.000 1.188 21 L CA -0.282 54.564 54.840 0.009 0.000 0.821 21 L CB 0.318 42.204 42.059 -0.288 0.000 1.102 21 L HN 0.731 nan 8.230 nan 0.000 0.470 22 D N 0.981 121.458 120.400 0.128 0.000 2.365 22 D HA 0.026 4.666 4.640 0.000 0.000 0.237 22 D C 0.978 177.322 176.300 0.072 0.000 1.190 22 D CA 0.004 54.086 54.000 0.137 0.000 0.867 22 D CB 0.574 41.440 40.800 0.111 0.000 1.050 22 D HN 0.478 nan 8.370 nan 0.000 0.491 23 H N 2.007 121.043 119.070 -0.055 0.000 2.521 23 H HA -0.051 4.505 4.556 0.000 0.000 0.286 23 H C 1.134 176.379 175.328 -0.139 0.000 1.034 23 H CA 0.827 56.805 56.048 -0.117 0.000 1.278 23 H CB 0.631 30.313 29.762 -0.133 0.000 1.386 23 H HN 0.388 nan 8.280 nan 0.000 0.567 24 T N -0.464 114.088 114.554 -0.004 0.000 2.896 24 T HA -0.122 4.228 4.350 0.000 0.000 0.263 24 T C 2.262 176.904 174.700 -0.097 0.000 1.050 24 T CA 1.040 63.096 62.100 -0.074 0.000 1.140 24 T CB -0.091 68.740 68.868 -0.062 0.000 0.877 24 T HN 0.233 nan 8.240 nan 0.000 0.457 25 S N 0.780 116.446 115.700 -0.057 0.000 2.382 25 S HA -0.015 4.455 4.470 0.000 0.000 0.228 25 S C 2.019 176.608 174.600 -0.019 0.000 1.027 25 S CA 0.749 58.924 58.200 -0.042 0.000 0.991 25 S CB -0.479 62.740 63.200 0.032 0.000 0.823 25 S HN 0.441 nan 8.310 nan 0.000 0.469 26 I N 0.969 121.505 120.570 -0.056 0.000 2.286 26 I HA -0.167 4.003 4.170 0.000 0.000 0.248 26 I C 2.775 178.897 176.117 0.009 0.000 1.115 26 I CA 1.260 62.550 61.300 -0.017 0.000 1.392 26 I CB -0.372 37.457 38.000 -0.285 0.000 1.065 26 I HN 0.298 nan 8.210 nan 0.000 0.418 27 R N 1.136 121.563 120.500 -0.122 0.000 2.073 27 R HA -0.156 4.184 4.340 0.000 0.000 0.234 27 R C 2.494 178.804 176.300 0.017 0.000 1.134 27 R CA 1.497 57.494 56.100 -0.171 0.000 0.952 27 R CB -0.071 30.023 30.300 -0.344 0.000 0.850 27 R HN 0.278 nan 8.270 nan 0.000 0.433 28 R N -0.837 119.638 120.500 -0.042 0.000 2.075 28 R HA -0.040 4.300 4.340 0.000 0.000 0.232 28 R C 2.365 178.748 176.300 0.139 0.000 1.126 28 R CA 1.200 57.291 56.100 -0.014 0.000 0.963 28 R CB -0.460 29.525 30.300 -0.525 0.000 0.858 28 R HN 0.378 nan 8.270 nan 0.000 0.435 29 G N 0.815 109.668 108.800 0.089 0.000 2.442 29 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 29 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 29 G C 1.214 175.995 174.900 -0.199 0.000 1.141 29 G CA 0.473 45.651 45.100 0.130 0.000 0.763 29 G HN 0.303 nan 8.290 nan 0.000 0.554 30 F N 1.304 120.920 119.950 -0.557 0.000 2.186 30 F HA -0.017 4.510 4.527 0.000 0.000 0.299 30 F C 2.807 178.408 175.800 -0.331 0.000 1.090 30 F CA 1.747 59.180 58.000 -0.945 0.000 1.307 30 F CB -0.290 38.431 39.000 -0.464 0.000 1.019 30 F HN 0.218 nan 8.300 nan 0.000 0.489 31 Q N -0.136 119.497 119.800 -0.278 0.000 2.084 31 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 31 Q C 2.323 178.136 176.000 -0.311 0.000 0.978 31 Q CA 1.984 57.626 55.803 -0.268 0.000 0.844 31 Q CB -0.418 28.376 28.738 0.092 0.000 0.898 31 Q HN 0.374 nan 8.270 nan 0.000 0.426 32 V N 0.082 119.906 119.914 -0.151 0.000 2.295 32 V HA -0.282 3.838 4.120 0.000 0.000 0.246 32 V C 1.918 177.878 176.094 -0.225 0.000 1.049 32 V CA 1.959 64.172 62.300 -0.146 0.000 1.024 32 V CB -0.705 31.129 31.823 0.018 0.000 0.648 32 V HN 0.401 nan 8.190 nan 0.000 0.447 33 Y N 1.312 121.408 120.300 -0.340 0.000 2.145 33 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 33 Y C 2.642 178.311 175.900 -0.385 0.000 1.145 33 Y CA 2.259 60.191 58.100 -0.280 0.000 1.148 33 Y CB -0.310 38.011 38.460 -0.232 0.000 0.981 33 Y HN 0.138 nan 8.280 nan 0.000 0.507 34 K N -0.481 119.421 120.400 -0.830 0.000 2.026 34 K HA -0.207 4.113 4.320 0.000 0.000 0.208 34 K C 1.898 178.168 176.600 -0.551 0.000 1.048 34 K CA 1.879 57.680 56.287 -0.809 0.000 0.929 34 K CB -0.030 31.912 32.500 -0.931 0.000 0.713 34 K HN 0.393 nan 8.250 nan 0.000 0.439 35 Q N -0.342 119.192 119.800 -0.443 0.000 2.250 35 Q HA -0.010 4.330 4.340 0.000 0.000 0.200 35 Q C 2.066 177.893 176.000 -0.288 0.000 0.941 35 Q CA 0.798 56.408 55.803 -0.320 0.000 0.872 35 Q CB 0.491 29.061 28.738 -0.279 0.000 0.965 35 Q HN 0.209 nan 8.270 nan 0.000 0.480 36 V N -0.677 119.052 119.914 -0.308 0.000 2.939 36 V HA -0.084 4.036 4.120 0.000 0.000 0.228 36 V C 2.358 178.325 176.094 -0.210 0.000 1.162 36 V CA 0.848 63.008 62.300 -0.233 0.000 1.222 36 V CB -0.772 30.927 31.823 -0.208 0.000 1.053 36 V HN 0.209 nan 8.190 nan 0.000 0.504 37 C N 1.829 121.002 119.300 -0.211 0.000 2.413 37 C HA -0.125 4.335 4.460 0.000 0.000 0.277 37 C C 3.204 178.088 174.990 -0.177 0.000 1.265 37 C CA 1.318 60.289 59.018 -0.079 0.000 1.752 37 C CB -1.332 26.464 27.740 0.093 0.000 1.998 37 C HN 0.758 nan 8.230 nan 0.000 0.489 38 S N 2.335 117.643 115.700 -0.653 0.000 2.465 38 S HA -0.155 4.315 4.470 0.000 0.000 0.241 38 S C 1.644 176.087 174.600 -0.262 0.000 1.000 38 S CA 1.626 59.491 58.200 -0.559 0.000 0.964 38 S CB -0.780 61.950 63.200 -0.783 0.000 0.763 38 S HN 0.812 nan 8.310 nan 0.000 0.512 39 S N -0.383 115.182 115.700 -0.224 0.000 2.481 39 S HA 0.061 4.531 4.470 0.000 0.000 0.231 39 S C 1.547 176.025 174.600 -0.204 0.000 0.996 39 S CA 0.540 58.622 58.200 -0.197 0.000 0.942 39 S CB -0.742 62.371 63.200 -0.145 0.000 0.768 39 S HN 0.698 nan 8.310 nan 0.000 0.520 40 C N -0.098 119.138 119.300 -0.106 0.000 3.480 40 C HA 0.408 4.868 4.460 0.000 0.000 0.480 40 C C 0.466 175.432 174.990 -0.040 0.000 1.410 40 C CA -0.539 58.455 59.018 -0.041 0.000 2.172 40 C CB -0.474 27.239 27.740 -0.046 0.000 3.162 40 C HN 0.560 nan 8.230 nan 0.000 0.635 41 H N 1.705 120.838 119.070 0.106 0.000 2.459 41 H HA 0.421 4.977 4.556 0.000 0.000 0.332 41 H C -0.013 175.459 175.328 0.240 0.000 1.094 41 H CA 0.322 56.488 56.048 0.197 0.000 1.224 41 H CB 1.807 31.721 29.762 0.253 0.000 1.449 41 H HN 0.368 nan 8.280 nan 0.000 0.484 42 S N 2.145 118.044 115.700 0.332 0.000 2.669 42 S HA 0.429 4.899 4.470 0.000 0.000 0.270 42 S C 0.375 175.140 174.600 0.276 0.000 1.225 42 S CA -0.920 57.445 58.200 0.275 0.000 0.991 42 S CB 1.709 65.001 63.200 0.153 0.000 0.987 42 S HN 0.695 nan 8.310 nan 0.000 0.552 43 M N 1.465 121.195 119.600 0.217 0.000 3.093 43 M HA 0.283 4.763 4.480 0.000 0.000 0.336 43 M C -0.648 175.638 176.300 -0.024 0.000 1.637 43 M CA -0.253 55.092 55.300 0.074 0.000 0.543 43 M CB 0.386 33.027 32.600 0.069 0.000 1.571 43 M HN 0.674 nan 8.290 nan 0.000 0.431 44 D N 0.928 121.213 120.400 -0.193 0.000 2.239 44 D HA -0.181 4.459 4.640 0.000 0.000 0.202 44 D C 0.435 176.437 176.300 -0.496 0.000 0.993 44 D CA 1.862 55.605 54.000 -0.429 0.000 0.874 44 D CB -0.005 40.332 40.800 -0.772 0.000 0.922 44 D HN 0.598 nan 8.370 nan 0.000 0.464 45 Y N -0.394 119.887 120.300 -0.030 0.000 2.524 45 Y HA 0.258 4.808 4.550 0.000 0.000 0.266 45 Y C 0.315 176.250 175.900 0.058 0.000 1.180 45 Y CA -0.348 57.751 58.100 -0.002 0.000 1.244 45 Y CB 0.449 38.834 38.460 -0.125 0.000 1.125 45 Y HN -0.302 nan 8.280 nan 0.000 0.524 46 V N 0.567 120.472 119.914 -0.015 0.000 2.495 46 V HA 0.847 4.967 4.120 0.000 0.000 0.298 46 V C 0.057 175.677 176.094 -0.790 0.000 1.031 46 V CA -1.173 60.931 62.300 -0.326 0.000 0.871 46 V CB 1.217 32.658 31.823 -0.636 0.000 0.988 46 V HN 0.181 nan 8.190 nan 0.000 0.432 47 A N 2.687 125.050 122.820 -0.763 0.000 2.350 47 A HA 0.748 5.068 4.320 0.000 0.000 0.318 47 A C 0.062 177.277 177.584 -0.616 0.000 1.132 47 A CA -0.476 50.960 52.037 -1.002 0.000 0.811 47 A CB 0.728 18.904 19.000 -1.373 0.000 1.313 47 A HN 0.728 nan 8.150 nan 0.000 0.454 48 Y N 0.627 120.836 120.300 -0.151 0.000 2.207 48 Y HA -0.264 4.286 4.550 0.000 0.000 0.287 48 Y C 2.678 178.540 175.900 -0.063 0.000 1.156 48 Y CA 2.431 60.559 58.100 0.047 0.000 1.182 48 Y CB -0.268 38.225 38.460 0.055 0.000 0.979 48 Y HN 0.814 nan 8.280 nan 0.000 0.521 49 R N -0.335 120.133 120.500 -0.053 0.000 2.127 49 R HA -0.198 4.142 4.340 0.000 0.000 0.238 49 R C 1.415 177.711 176.300 -0.007 0.000 1.134 49 R CA 2.173 58.231 56.100 -0.071 0.000 0.975 49 R CB -1.283 28.922 30.300 -0.158 0.000 0.865 49 R HN 0.466 nan 8.270 nan 0.000 0.447 50 H N 0.660 119.744 119.070 0.023 0.000 2.489 50 H HA 0.028 4.584 4.556 0.000 0.000 0.293 50 H C 1.878 177.362 175.328 0.260 0.000 1.066 50 H CA 1.131 57.267 56.048 0.147 0.000 1.305 50 H CB 0.074 29.907 29.762 0.118 0.000 1.386 50 H HN 0.147 nan 8.280 nan 0.000 0.551 51 L N 0.512 121.882 121.223 0.246 0.000 2.313 51 L HA -0.006 4.334 4.340 0.000 0.000 0.214 51 L C 0.337 177.247 176.870 0.067 0.000 1.119 51 L CA -0.111 54.771 54.840 0.071 0.000 0.809 51 L CB 0.192 42.258 42.059 0.013 0.000 0.933 51 L HN 0.013 nan 8.230 nan 0.000 0.449 52 V N 1.383 121.356 119.914 0.099 0.000 2.485 52 V HA 0.223 4.343 4.120 0.000 0.000 0.287 52 V C 1.347 177.480 176.094 0.066 0.000 1.022 52 V CA 0.887 63.234 62.300 0.079 0.000 1.067 52 V CB 0.048 31.911 31.823 0.066 0.000 0.967 52 V HN 0.616 nan 8.190 nan 0.000 0.479 53 G N 3.553 112.377 108.800 0.039 0.000 2.176 53 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 53 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 53 G C 0.405 175.321 174.900 0.027 0.000 0.979 53 G CA 0.346 45.460 45.100 0.024 0.000 0.641 53 G HN 0.652 nan 8.290 nan 0.000 0.530 54 V N -0.629 119.287 119.914 0.004 0.000 2.854 54 V HA 0.119 4.239 4.120 0.000 0.000 0.236 54 V C 2.304 178.358 176.094 -0.067 0.000 1.157 54 V CA 2.121 64.409 62.300 -0.020 0.000 1.187 54 V CB 0.677 32.327 31.823 -0.289 0.000 0.949 54 V HN 1.232 nan 8.190 nan 0.000 0.488 55 C N -3.059 116.112 119.300 -0.216 0.000 4.154 55 C HA 0.527 4.987 4.460 0.000 0.000 0.359 55 C C 0.019 174.658 174.990 -0.585 0.000 1.702 55 C CA -0.606 58.192 59.018 -0.366 0.000 1.900 55 C CB -0.817 26.638 27.740 -0.475 0.000 3.051 55 C HN 0.338 nan 8.230 nan 0.000 0.670 56 Y N 1.861 122.102 120.300 -0.099 0.000 2.562 56 Y HA 0.596 5.146 4.550 0.000 0.000 0.345 56 Y C 0.718 176.594 175.900 -0.041 0.000 1.045 56 Y CA -0.081 57.980 58.100 -0.065 0.000 1.028 56 Y CB 1.379 39.787 38.460 -0.086 0.000 1.297 56 Y HN 0.201 nan 8.280 nan 0.000 0.463 57 T N -2.824 111.819 114.554 0.148 0.000 2.754 57 T HA 0.141 4.491 4.350 0.000 0.000 0.286 57 T C 1.075 175.821 174.700 0.078 0.000 0.997 57 T CA -0.192 61.955 62.100 0.078 0.000 0.982 57 T CB 1.103 70.005 68.868 0.056 0.000 1.027 57 T HN 0.876 nan 8.240 nan 0.000 0.529 58 E N 0.128 120.356 120.200 0.046 0.000 2.077 58 E HA -0.211 4.139 4.350 0.000 0.000 0.193 58 E C 1.372 177.985 176.600 0.022 0.000 0.989 58 E CA 1.504 57.924 56.400 0.034 0.000 0.800 58 E CB -0.148 29.565 29.700 0.022 0.000 0.746 58 E HN 0.673 nan 8.360 nan 0.000 0.452 59 D N 0.461 120.874 120.400 0.022 0.000 2.144 59 D HA -0.147 4.493 4.640 0.000 0.000 0.200 59 D C 1.755 178.059 176.300 0.007 0.000 0.978 59 D CA 1.016 55.022 54.000 0.010 0.000 0.833 59 D CB -0.120 40.688 40.800 0.013 0.000 0.961 59 D HN 0.371 nan 8.370 nan 0.000 0.470 60 E N 0.633 120.855 120.200 0.037 0.000 2.072 60 E HA -0.083 4.267 4.350 0.000 0.000 0.191 60 E C 2.082 178.644 176.600 -0.062 0.000 0.985 60 E CA 0.869 57.289 56.400 0.033 0.000 0.801 60 E CB 0.000 29.804 29.700 0.173 0.000 0.750 60 E HN 0.165 nan 8.360 nan 0.000 0.452 61 A N 1.508 124.306 122.820 -0.037 0.000 1.969 61 A HA -0.187 4.134 4.320 0.000 0.000 0.218 61 A C 2.029 179.564 177.584 -0.081 0.000 1.169 61 A CA 1.371 53.364 52.037 -0.073 0.000 0.635 61 A CB -0.261 18.752 19.000 0.021 0.000 0.810 61 A HN 0.039 nan 8.150 nan 0.000 0.445 62 K N -0.209 120.153 120.400 -0.064 0.000 2.057 62 K HA -0.030 4.291 4.320 0.000 0.000 0.206 62 K C 2.112 178.635 176.600 -0.128 0.000 1.050 62 K CA 1.134 57.367 56.287 -0.090 0.000 0.935 62 K CB -0.306 32.163 32.500 -0.050 0.000 0.715 62 K HN 0.351 nan 8.250 nan 0.000 0.439 63 A N 1.014 123.775 122.820 -0.098 0.000 1.933 63 A HA -0.115 4.205 4.320 0.000 0.000 0.218 63 A C 2.059 179.563 177.584 -0.133 0.000 1.175 63 A CA 1.193 53.173 52.037 -0.095 0.000 0.628 63 A CB -0.538 18.427 19.000 -0.058 0.000 0.814 63 A HN 0.305 nan 8.150 nan 0.000 0.444 64 L N -0.891 120.234 121.223 -0.162 0.000 2.027 64 L HA -0.181 4.159 4.340 0.000 0.000 0.206 64 L C 3.135 179.800 176.870 -0.341 0.000 1.074 64 L CA 1.062 55.811 54.840 -0.151 0.000 0.745 64 L CB -0.552 41.459 42.059 -0.081 0.000 0.898 64 L HN 0.431 nan 8.230 nan 0.000 0.433 65 A N -0.074 122.342 122.820 -0.674 0.000 1.908 65 A HA -0.248 4.072 4.320 0.000 0.000 0.218 65 A C 2.095 179.391 177.584 -0.481 0.000 1.181 65 A CA 1.807 53.166 52.037 -1.129 0.000 0.627 65 A CB -0.525 17.947 19.000 -0.880 0.000 0.818 65 A HN 0.470 nan 8.150 nan 0.000 0.445 66 E N -0.332 119.699 120.200 -0.282 0.000 2.333 66 E HA -0.156 4.194 4.350 0.000 0.000 0.198 66 E C 1.619 178.150 176.600 -0.114 0.000 1.007 66 E CA 0.807 57.114 56.400 -0.155 0.000 0.845 66 E CB -0.116 29.520 29.700 -0.108 0.000 0.766 66 E HN 0.726 nan 8.360 nan 0.000 0.507 67 E N 0.398 120.522 120.200 -0.125 0.000 2.338 67 E HA -0.073 4.277 4.350 0.000 0.000 0.197 67 E C 0.737 177.304 176.600 -0.056 0.000 1.007 67 E CA 0.470 56.824 56.400 -0.077 0.000 0.849 67 E CB 0.284 29.944 29.700 -0.066 0.000 0.774 67 E HN 0.101 nan 8.360 nan 0.000 0.506 68 V N -2.201 117.676 119.914 -0.061 0.000 3.166 68 V HA 0.455 4.575 4.120 0.000 0.000 0.317 68 V C -0.561 175.527 176.094 -0.010 0.000 1.136 68 V CA -1.020 61.270 62.300 -0.017 0.000 1.035 68 V CB 2.086 33.933 31.823 0.040 0.000 1.110 68 V HN -0.158 nan 8.190 nan 0.000 0.450 69 E N 0.726 120.932 120.200 0.011 0.000 2.199 69 E HA 0.625 4.975 4.350 0.000 0.000 0.265 69 E C -1.175 175.443 176.600 0.029 0.000 0.882 69 E CA -0.673 55.738 56.400 0.019 0.000 0.759 69 E CB 2.329 32.040 29.700 0.019 0.000 1.148 69 E HN 0.932 nan 8.360 nan 0.000 0.412 70 V N 0.369 120.298 119.914 0.026 0.000 2.769 70 V HA 0.432 4.552 4.120 0.000 0.000 0.312 70 V C -0.347 175.727 176.094 -0.033 0.000 1.061 70 V CA -0.995 61.316 62.300 0.019 0.000 0.931 70 V CB 1.822 33.673 31.823 0.046 0.000 1.010 70 V HN 0.719 nan 8.190 nan 0.000 0.433 71 Q N 1.846 121.613 119.800 -0.055 0.000 2.352 71 Q HA 0.365 4.705 4.340 0.000 0.000 0.260 71 Q C -0.975 174.878 176.000 -0.244 0.000 0.976 71 Q CA 0.133 55.854 55.803 -0.137 0.000 0.881 71 Q CB 1.075 29.759 28.738 -0.090 0.000 1.235 71 Q HN 0.980 nan 8.270 nan 0.000 0.419 72 D N 0.851 120.931 120.400 -0.533 0.000 2.744 72 D HA 0.755 5.395 4.640 0.000 0.000 0.304 72 D C -0.630 175.129 176.300 -0.902 0.000 1.179 72 D CA 0.733 54.334 54.000 -0.665 0.000 1.024 72 D CB 1.726 42.089 40.800 -0.728 0.000 1.453 72 D HN 0.784 nan 8.370 nan 0.000 0.529 73 G N 0.223 108.689 108.800 -0.557 0.000 2.466 73 G HA2 0.025 3.985 3.960 0.000 0.000 0.316 73 G HA3 0.025 3.985 3.960 0.000 0.000 0.316 73 G C -2.517 172.360 174.900 -0.039 0.000 1.270 73 G CA -0.429 44.574 45.100 -0.162 0.000 0.982 73 G HN 0.550 nan 8.290 nan 0.000 0.506 74 P HA 0.262 nan 4.420 nan 0.000 0.269 74 P C -0.102 177.321 177.300 0.205 0.000 1.215 74 P CA 0.019 63.185 63.100 0.109 0.000 0.780 74 P CB 0.506 32.249 31.700 0.072 0.000 0.898 75 N N 0.906 119.764 118.700 0.263 0.000 2.514 75 N HA -0.011 4.729 4.740 0.000 0.000 0.299 75 N C 1.158 176.725 175.510 0.094 0.000 1.292 75 N CA -0.427 52.743 53.050 0.199 0.000 0.963 75 N CB -0.337 38.212 38.487 0.103 0.000 1.124 75 N HN 0.447 nan 8.380 nan 0.000 0.580 76 E N -0.695 119.531 120.200 0.043 0.000 2.209 76 E HA -0.223 4.127 4.350 0.000 0.000 0.196 76 E C -0.309 176.307 176.600 0.028 0.000 0.993 76 E CA 1.405 57.822 56.400 0.027 0.000 0.819 76 E CB -0.510 29.194 29.700 0.006 0.000 0.745 76 E HN 0.609 nan 8.360 nan 0.000 0.477 77 D N 0.468 120.886 120.400 0.031 0.000 2.339 77 D HA 0.133 4.773 4.640 0.000 0.000 0.217 77 D C 0.915 177.240 176.300 0.040 0.000 1.050 77 D CA 0.810 54.828 54.000 0.029 0.000 0.856 77 D CB 0.521 41.335 40.800 0.023 0.000 0.922 77 D HN 0.427 nan 8.370 nan 0.000 0.518 78 G N 1.734 110.567 108.800 0.055 0.000 2.137 78 G HA2 -0.271 3.689 3.960 0.000 0.000 0.237 78 G HA3 -0.271 3.689 3.960 0.000 0.000 0.237 78 G C -0.107 174.832 174.900 0.066 0.000 1.002 78 G CA -0.149 44.984 45.100 0.055 0.000 0.702 78 G HN 0.364 nan 8.290 nan 0.000 0.515 79 E N -0.037 120.220 120.200 0.095 0.000 2.214 79 E HA 0.647 4.997 4.350 0.000 0.000 0.274 79 E C 0.510 177.209 176.600 0.166 0.000 0.977 79 E CA -1.024 55.443 56.400 0.112 0.000 0.827 79 E CB 0.930 30.697 29.700 0.113 0.000 1.130 79 E HN 0.099 nan 8.360 nan 0.000 0.394 80 M N 2.331 121.994 119.600 0.104 0.000 2.255 80 M HA 0.416 4.897 4.480 0.000 0.000 0.336 80 M C -0.396 175.989 176.300 0.143 0.000 1.135 80 M CA -0.313 55.009 55.300 0.037 0.000 1.145 80 M CB -0.179 32.410 32.600 -0.019 0.000 1.473 80 M HN 0.561 nan 8.290 nan 0.000 0.462 81 F N -0.362 119.597 119.950 0.015 0.000 2.662 81 F HA 0.749 5.276 4.527 0.000 0.000 0.312 81 F C -1.316 174.493 175.800 0.014 0.000 1.113 81 F CA -1.431 56.576 58.000 0.013 0.000 0.951 81 F CB 1.099 40.105 39.000 0.010 0.000 1.344 81 F HN 0.276 nan 8.300 nan 0.000 0.462 82 M N 2.481 122.240 119.600 0.265 0.000 2.318 82 M HA 0.596 5.076 4.480 0.000 0.000 0.347 82 M C -0.486 175.969 176.300 0.258 0.000 1.175 82 M CA -0.338 55.049 55.300 0.146 0.000 1.075 82 M CB 1.767 34.424 32.600 0.096 0.000 1.614 82 M HN 0.977 nan 8.290 nan 0.000 0.456 83 R N 1.396 121.986 120.500 0.149 0.000 2.764 83 R HA 0.823 5.163 4.340 0.000 0.000 0.270 83 R C -3.183 173.158 176.300 0.068 0.000 1.014 83 R CA -1.721 54.473 56.100 0.157 0.000 0.904 83 R CB 0.610 31.051 30.300 0.235 0.000 1.236 83 R HN 0.234 nan 8.270 nan 0.000 0.466 84 P HA 0.150 nan 4.420 nan 0.000 0.275 84 P C -0.176 177.116 177.300 -0.013 0.000 1.228 84 P CA -0.050 63.050 63.100 0.001 0.000 0.786 84 P CB 0.866 32.559 31.700 -0.011 0.000 0.927 85 G N 1.980 110.749 108.800 -0.052 0.000 2.606 85 G HA2 0.435 4.395 3.960 0.000 0.000 0.252 85 G HA3 0.435 4.395 3.960 0.000 0.000 0.252 85 G C -0.552 174.278 174.900 -0.117 0.000 1.206 85 G CA -0.463 44.596 45.100 -0.070 0.000 0.861 85 G HN 0.564 nan 8.290 nan 0.000 0.561 86 K N -0.247 120.105 120.400 -0.080 0.000 2.439 86 K HA 0.421 4.741 4.320 0.000 0.000 0.260 86 K C 0.883 177.462 176.600 -0.035 0.000 1.032 86 K CA -1.014 55.228 56.287 -0.074 0.000 0.882 86 K CB 1.246 33.733 32.500 -0.022 0.000 1.420 86 K HN 0.239 nan 8.250 nan 0.000 0.455 87 L N 1.036 122.246 121.223 -0.021 0.000 2.051 87 L HA -0.266 4.074 4.340 0.000 0.000 0.214 87 L C 2.501 179.370 176.870 -0.000 0.000 1.076 87 L CA 2.348 57.203 54.840 0.025 0.000 0.758 87 L CB -0.664 41.393 42.059 -0.002 0.000 0.890 87 L HN 0.914 nan 8.230 nan 0.000 0.433 88 S N -2.124 113.562 115.700 -0.023 0.000 2.474 88 S HA -0.063 4.407 4.470 0.000 0.000 0.235 88 S C 0.660 175.217 174.600 -0.072 0.000 0.997 88 S CA 0.150 58.309 58.200 -0.067 0.000 0.949 88 S CB -0.521 62.673 63.200 -0.009 0.000 0.766 88 S HN 0.296 nan 8.310 nan 0.000 0.517 89 D N 1.259 121.688 120.400 0.047 0.000 2.372 89 D HA 0.250 4.890 4.640 0.000 0.000 0.243 89 D C -0.452 175.876 176.300 0.046 0.000 1.121 89 D CA 0.087 54.173 54.000 0.143 0.000 0.898 89 D CB 0.395 41.337 40.800 0.236 0.000 1.202 89 D HN 0.263 nan 8.370 nan 0.000 0.428 90 Y N 0.453 120.806 120.300 0.089 0.000 2.326 90 Y HA 0.148 4.698 4.550 0.000 0.000 0.324 90 Y C 0.860 176.843 175.900 0.139 0.000 1.291 90 Y CA -0.647 57.441 58.100 -0.021 0.000 1.348 90 Y CB 0.428 38.858 38.460 -0.051 0.000 1.294 90 Y HN 0.192 nan 8.280 nan 0.000 0.525 91 F N 2.231 122.206 119.950 0.041 0.000 2.608 91 F HA 0.123 4.650 4.527 0.000 0.000 0.380 91 F C -1.720 174.171 175.800 0.152 0.000 1.083 91 F CA -2.970 55.057 58.000 0.046 0.000 1.266 91 F CB -0.823 38.241 39.000 0.106 0.000 1.076 91 F HN 0.215 nan 8.300 nan 0.000 0.574 92 P HA 0.038 nan 4.420 nan 0.000 0.266 92 P C -0.697 176.698 177.300 0.158 0.000 1.195 92 P CA -0.033 63.193 63.100 0.210 0.000 0.768 92 P CB 0.431 32.224 31.700 0.156 0.000 0.838 93 K N 4.962 125.422 120.400 0.100 0.000 2.234 93 K HA 0.166 4.486 4.320 0.000 0.000 0.282 93 K C -1.257 175.318 176.600 -0.041 0.000 1.039 93 K CA -1.339 54.984 56.287 0.060 0.000 0.928 93 K CB 0.432 32.968 32.500 0.060 0.000 1.039 93 K HN 0.397 nan 8.250 nan 0.000 0.470 94 P HA -0.141 nan 4.420 nan 0.000 0.220 94 P C -0.561 176.356 177.300 -0.637 0.000 1.148 94 P CA 1.347 64.163 63.100 -0.474 0.000 0.803 94 P CB 0.222 31.507 31.700 -0.691 0.000 0.782 95 Y N -1.157 119.155 120.300 0.020 0.000 2.512 95 Y HA 0.338 4.888 4.550 0.000 0.000 0.348 95 Y C -1.283 174.626 175.900 0.014 0.000 0.990 95 Y CA -2.489 55.618 58.100 0.011 0.000 1.033 95 Y CB 0.497 38.959 38.460 0.003 0.000 1.259 95 Y HN -0.299 nan 8.280 nan 0.000 0.461 96 P HA -0.095 nan 4.420 nan 0.000 0.218 96 P C -0.781 176.571 177.300 0.086 0.000 1.149 96 P CA 1.410 64.569 63.100 0.098 0.000 0.817 96 P CB 0.542 32.287 31.700 0.075 0.000 0.785 97 N N -3.057 115.702 118.700 0.098 0.000 2.823 97 N HA 0.228 4.968 4.740 0.000 0.000 0.251 97 N C -2.677 172.856 175.510 0.040 0.000 1.392 97 N CA -1.752 51.333 53.050 0.059 0.000 0.864 97 N CB 0.105 38.611 38.487 0.033 0.000 1.481 97 N HN -0.344 nan 8.380 nan 0.000 0.508 98 P HA -0.121 nan 4.420 nan 0.000 0.222 98 P C 0.250 177.515 177.300 -0.059 0.000 1.147 98 P CA 1.316 64.409 63.100 -0.010 0.000 0.790 98 P CB 0.350 32.057 31.700 0.012 0.000 0.780 99 E N 0.629 120.804 120.200 -0.043 0.000 2.046 99 E HA -0.061 4.289 4.350 0.000 0.000 0.190 99 E C 2.368 178.907 176.600 -0.101 0.000 0.982 99 E CA 1.496 57.863 56.400 -0.055 0.000 0.800 99 E CB -1.263 28.421 29.700 -0.027 0.000 0.756 99 E HN 0.167 nan 8.360 nan 0.000 0.449 100 A N 1.136 123.897 122.820 -0.097 0.000 1.908 100 A HA -0.141 4.179 4.320 0.000 0.000 0.218 100 A C 2.383 179.717 177.584 -0.416 0.000 1.181 100 A CA 2.052 54.006 52.037 -0.139 0.000 0.627 100 A CB -0.984 18.006 19.000 -0.017 0.000 0.818 100 A HN 0.281 nan 8.150 nan 0.000 0.445 101 A N -0.261 122.206 122.820 -0.588 0.000 1.883 101 A HA -0.217 4.103 4.320 0.000 0.000 0.217 101 A C 2.271 179.512 177.584 -0.572 0.000 1.186 101 A CA 1.756 53.145 52.037 -1.080 0.000 0.624 101 A CB -0.503 18.195 19.000 -0.503 0.000 0.822 101 A HN 0.558 nan 8.150 nan 0.000 0.444 102 R N -0.817 119.510 120.500 -0.288 0.000 2.075 102 R HA -0.045 4.295 4.340 0.000 0.000 0.232 102 R C 2.480 178.693 176.300 -0.144 0.000 1.126 102 R CA 1.124 57.126 56.100 -0.163 0.000 0.963 102 R CB -0.435 29.812 30.300 -0.089 0.000 0.858 102 R HN 0.524 nan 8.270 nan 0.000 0.435 103 A N 0.978 123.708 122.820 -0.151 0.000 1.972 103 A HA -0.074 4.246 4.320 0.000 0.000 0.219 103 A C 2.133 179.656 177.584 -0.101 0.000 1.169 103 A CA 1.674 53.651 52.037 -0.101 0.000 0.635 103 A CB -0.367 18.584 19.000 -0.081 0.000 0.810 103 A HN 0.387 nan 8.150 nan 0.000 0.446 104 A N -1.232 121.483 122.820 -0.175 0.000 2.251 104 A HA 0.144 4.464 4.320 0.000 0.000 0.209 104 A C 0.928 178.468 177.584 -0.073 0.000 1.187 104 A CA 0.289 52.262 52.037 -0.106 0.000 0.823 104 A CB -0.135 18.808 19.000 -0.094 0.000 0.846 104 A HN 0.461 nan 8.150 nan 0.000 0.486 105 N N 0.351 118.991 118.700 -0.099 0.000 2.571 105 N HA 0.081 4.821 4.740 0.000 0.000 0.298 105 N C -0.881 174.618 175.510 -0.018 0.000 1.671 105 N CA -0.185 52.837 53.050 -0.046 0.000 0.900 105 N CB 0.237 38.683 38.487 -0.070 0.000 1.365 105 N HN 0.374 nan 8.380 nan 0.000 0.493 106 N N 0.465 119.157 118.700 -0.013 0.000 2.721 106 N HA -0.254 4.486 4.740 0.000 0.000 0.249 106 N C 1.005 176.513 175.510 -0.003 0.000 1.072 106 N CA 1.071 54.121 53.050 -0.000 0.000 0.710 106 N CB -0.972 37.527 38.487 0.021 0.000 0.993 106 N HN 0.629 nan 8.380 nan 0.000 0.547 107 G N -2.557 106.230 108.800 -0.021 0.000 2.253 107 G HA2 -0.190 3.770 3.960 0.000 0.000 0.251 107 G HA3 -0.190 3.770 3.960 0.000 0.000 0.251 107 G C 0.292 175.187 174.900 -0.009 0.000 0.998 107 G CA 0.404 45.495 45.100 -0.015 0.000 0.621 107 G HN 1.044 nan 8.290 nan 0.000 0.524 108 A N -0.112 122.705 122.820 -0.005 0.000 2.316 108 A HA 0.785 5.105 4.320 0.000 0.000 0.284 108 A C -0.145 177.427 177.584 -0.020 0.000 1.115 108 A CA -0.011 52.031 52.037 0.008 0.000 0.812 108 A CB 1.186 20.200 19.000 0.023 0.000 1.064 108 A HN 1.444 nan 8.150 nan 0.000 0.489 109 L N 3.573 124.799 121.223 0.006 0.000 2.276 109 L HA 0.550 4.890 4.340 0.000 0.000 0.286 109 L C -2.467 174.418 176.870 0.024 0.000 1.024 109 L CA -1.914 52.923 54.840 -0.005 0.000 0.826 109 L CB 1.152 43.223 42.059 0.020 0.000 1.211 109 L HN 0.340 nan 8.230 nan 0.000 0.422 110 P HA 0.246 nan 4.420 nan 0.000 0.270 110 P C -2.480 174.889 177.300 0.115 0.000 1.242 110 P CA -0.796 62.240 63.100 -0.106 0.000 0.768 110 P CB 0.071 31.464 31.700 -0.512 0.000 0.820 111 P HA 0.036 nan 4.420 nan 0.000 0.272 111 P C -0.320 177.195 177.300 0.359 0.000 1.240 111 P CA -0.078 63.188 63.100 0.276 0.000 0.791 111 P CB 0.715 32.564 31.700 0.248 0.000 0.978 112 D N -0.044 120.500 120.400 0.240 0.000 2.414 112 D HA 0.057 4.697 4.640 0.000 0.000 0.242 112 D C 0.773 177.185 176.300 0.187 0.000 1.129 112 D CA -0.064 54.059 54.000 0.205 0.000 0.885 112 D CB 0.201 41.075 40.800 0.123 0.000 1.198 112 D HN 0.221 nan 8.370 nan 0.000 0.437 113 L N 2.357 123.662 121.223 0.136 0.000 2.640 113 L HA 0.094 4.434 4.340 0.000 0.000 0.230 113 L C 2.016 178.862 176.870 -0.039 0.000 1.123 113 L CA -0.192 54.678 54.840 0.049 0.000 0.900 113 L CB 0.042 42.106 42.059 0.009 0.000 1.146 113 L HN 0.382 nan 8.230 nan 0.000 0.484 114 S N 0.028 115.696 115.700 -0.052 0.000 2.392 114 S HA -0.197 4.274 4.470 0.000 0.000 0.232 114 S C 1.153 175.528 174.600 -0.375 0.000 1.041 114 S CA 1.766 59.832 58.200 -0.224 0.000 1.026 114 S CB -0.225 62.920 63.200 -0.091 0.000 0.845 114 S HN 0.453 nan 8.310 nan 0.000 0.465 115 Y N -0.934 119.353 120.300 -0.020 0.000 2.641 115 Y HA 0.414 4.964 4.550 0.000 0.000 0.248 115 Y C 1.300 177.176 175.900 -0.040 0.000 1.170 115 Y CA -1.194 56.872 58.100 -0.057 0.000 1.201 115 Y CB -0.079 38.356 38.460 -0.041 0.000 1.232 115 Y HN 0.082 nan 8.280 nan 0.000 0.537 116 I N -0.395 120.240 120.570 0.109 0.000 2.185 116 I HA -0.281 3.889 4.170 0.000 0.000 0.246 116 I C 2.038 178.208 176.117 0.088 0.000 1.088 116 I CA 1.509 62.872 61.300 0.104 0.000 1.347 116 I CB -0.381 37.672 38.000 0.089 0.000 1.041 116 I HN 0.052 nan 8.210 nan 0.000 0.415 117 V N 0.376 120.313 119.914 0.039 0.000 2.490 117 V HA -0.251 3.869 4.120 0.000 0.000 0.250 117 V C 2.513 178.617 176.094 0.017 0.000 1.061 117 V CA 1.975 64.287 62.300 0.020 0.000 1.064 117 V CB -0.681 31.107 31.823 -0.060 0.000 0.670 117 V HN 0.400 nan 8.190 nan 0.000 0.461 118 R N -0.485 120.033 120.500 0.030 0.000 2.246 118 R HA 0.203 4.543 4.340 0.000 0.000 0.199 118 R C 1.846 178.113 176.300 -0.056 0.000 0.984 118 R CA 0.779 56.877 56.100 -0.004 0.000 1.015 118 R CB -0.102 30.219 30.300 0.035 0.000 0.930 118 R HN 0.456 nan 8.270 nan 0.000 0.475 119 A N 0.728 123.537 122.820 -0.020 0.000 2.307 119 A HA 0.165 4.485 4.320 0.000 0.000 0.218 119 A C 0.134 177.664 177.584 -0.090 0.000 1.228 119 A CA 0.050 52.051 52.037 -0.059 0.000 0.857 119 A CB 0.284 19.289 19.000 0.007 0.000 0.897 119 A HN -0.054 nan 8.150 nan 0.000 0.495 120 R N 0.543 120.989 120.500 -0.090 0.000 2.575 120 R HA 0.291 4.631 4.340 0.000 0.000 0.293 120 R C -1.223 174.984 176.300 -0.155 0.000 0.983 120 R CA -0.653 55.364 56.100 -0.139 0.000 0.887 120 R CB 0.641 30.910 30.300 -0.051 0.000 1.184 120 R HN 0.400 nan 8.270 nan 0.000 0.445 121 H N 0.475 119.471 119.070 -0.124 0.000 2.928 121 H HA 0.075 4.631 4.556 0.000 0.000 0.338 121 H C 1.401 176.711 175.328 -0.030 0.000 1.047 121 H CA 2.142 58.146 56.048 -0.073 0.000 1.435 121 H CB 0.949 30.659 29.762 -0.086 0.000 1.428 121 H HN 0.930 nan 8.280 nan 0.000 0.590 122 G N 2.011 110.912 108.800 0.167 0.000 2.254 122 G HA2 -0.266 3.695 3.960 0.000 0.000 0.225 122 G HA3 -0.266 3.695 3.960 0.000 0.000 0.225 122 G C 0.930 175.960 174.900 0.218 0.000 1.003 122 G CA 0.461 45.695 45.100 0.223 0.000 0.622 122 G HN 1.252 nan 8.290 nan 0.000 0.507 123 G N 1.229 110.124 108.800 0.157 0.000 2.634 123 G HA2 -0.223 3.737 3.960 0.000 0.000 0.309 123 G HA3 -0.223 3.737 3.960 0.000 0.000 0.309 123 G C 1.156 176.138 174.900 0.136 0.000 1.265 123 G CA 1.825 46.988 45.100 0.106 0.000 0.998 123 G HN 1.695 nan 8.290 nan 0.000 0.551 124 E N 0.817 121.008 120.200 -0.015 0.000 2.268 124 E HA -0.084 4.266 4.350 0.000 0.000 0.195 124 E C 1.624 178.363 176.600 0.231 0.000 0.995 124 E CA 1.732 58.080 56.400 -0.088 0.000 0.836 124 E CB -0.328 28.969 29.700 -0.671 0.000 0.763 124 E HN 0.572 nan 8.360 nan 0.000 0.491 125 D N 0.547 121.164 120.400 0.361 0.000 2.144 125 D HA -0.151 4.490 4.640 0.000 0.000 0.199 125 D C 1.742 178.277 176.300 0.391 0.000 0.984 125 D CA 1.011 55.343 54.000 0.552 0.000 0.834 125 D CB -0.408 40.697 40.800 0.507 0.000 0.955 125 D HN 0.288 nan 8.370 nan 0.000 0.465 126 Y N 1.681 122.109 120.300 0.213 0.000 2.133 126 Y HA -0.181 4.369 4.550 0.000 0.000 0.287 126 Y C 2.192 178.166 175.900 0.123 0.000 1.134 126 Y CA 1.062 59.254 58.100 0.154 0.000 1.133 126 Y CB -0.505 38.051 38.460 0.161 0.000 0.987 126 Y HN -0.228 nan 8.280 nan 0.000 0.502 127 V N 0.245 120.140 119.914 -0.031 0.000 2.343 127 V HA -0.294 3.826 4.120 0.000 0.000 0.247 127 V C 2.239 178.282 176.094 -0.084 0.000 1.051 127 V CA 2.133 64.346 62.300 -0.146 0.000 1.036 127 V CB -1.112 30.730 31.823 0.031 0.000 0.654 127 V HN 0.503 nan 8.190 nan 0.000 0.451 128 F N 1.247 121.160 119.950 -0.061 0.000 2.134 128 F HA -0.184 4.343 4.527 0.000 0.000 0.299 128 F C 2.568 178.233 175.800 -0.224 0.000 1.097 128 F CA 1.936 59.883 58.000 -0.089 0.000 1.264 128 F CB -0.198 38.760 39.000 -0.069 0.000 1.001 128 F HN 0.082 nan 8.300 nan 0.000 0.479 129 S N 0.499 116.106 115.700 -0.155 0.000 2.383 129 S HA -0.156 4.314 4.470 0.000 0.000 0.227 129 S C 1.850 176.160 174.600 -0.482 0.000 1.026 129 S CA 1.183 59.092 58.200 -0.484 0.000 0.981 129 S CB -0.595 62.005 63.200 -1.000 0.000 0.818 129 S HN 0.387 nan 8.310 nan 0.000 0.472 130 L N 1.864 122.829 121.223 -0.429 0.000 1.994 130 L HA 0.030 4.370 4.340 0.000 0.000 0.208 130 L C 1.984 178.694 176.870 -0.266 0.000 1.071 130 L CA 1.623 56.260 54.840 -0.338 0.000 0.745 130 L CB -0.547 41.213 42.059 -0.497 0.000 0.892 130 L HN 0.259 nan 8.230 nan 0.000 0.431 131 L N -0.870 120.222 121.223 -0.219 0.000 2.131 131 L HA -0.162 4.178 4.340 0.000 0.000 0.210 131 L C 1.977 178.795 176.870 -0.087 0.000 1.092 131 L CA 1.733 56.515 54.840 -0.097 0.000 0.759 131 L CB -0.855 41.109 42.059 -0.159 0.000 0.903 131 L HN 0.553 nan 8.230 nan 0.000 0.435 132 T N -5.094 109.298 114.554 -0.270 0.000 3.092 132 T HA 0.160 4.511 4.350 0.000 0.000 0.258 132 T C 1.291 175.974 174.700 -0.029 0.000 1.031 132 T CA 0.341 62.316 62.100 -0.207 0.000 0.925 132 T CB 0.498 69.085 68.868 -0.469 0.000 1.036 132 T HN 0.248 nan 8.240 nan 0.000 0.544 133 G N -0.076 108.725 108.800 0.002 0.000 3.233 133 G HA2 0.285 4.245 3.960 0.000 0.000 0.234 133 G HA3 0.285 4.245 3.960 0.000 0.000 0.234 133 G C -0.231 174.744 174.900 0.124 0.000 1.137 133 G CA -0.576 44.604 45.100 0.133 0.000 0.763 133 G HN 0.500 nan 8.290 nan 0.000 0.549 134 Y N 0.604 120.966 120.300 0.104 0.000 2.497 134 Y HA 0.351 4.901 4.550 0.000 0.000 0.334 134 Y C 1.268 177.269 175.900 0.168 0.000 1.199 134 Y CA -0.380 57.800 58.100 0.132 0.000 1.425 134 Y CB 0.579 39.090 38.460 0.086 0.000 1.291 134 Y HN 0.329 nan 8.280 nan 0.000 0.562 135 C N -0.107 119.431 119.300 0.397 0.000 3.314 135 C HA 0.527 4.987 4.460 0.000 0.000 0.344 135 C C -1.010 174.155 174.990 0.292 0.000 1.461 135 C CA -1.370 57.825 59.018 0.296 0.000 1.249 135 C CB 1.350 29.239 27.740 0.247 0.000 1.632 135 C HN 0.642 nan 8.230 nan 0.000 0.452 136 E N 1.693 121.980 120.200 0.145 0.000 2.366 136 E HA 0.405 4.755 4.350 0.000 0.000 0.266 136 E C -2.376 174.147 176.600 -0.128 0.000 1.051 136 E CA -1.355 55.080 56.400 0.058 0.000 0.884 136 E CB 0.199 29.907 29.700 0.013 0.000 1.006 136 E HN 0.500 nan 8.360 nan 0.000 0.417 137 P HA 0.058 nan 4.420 nan 0.000 0.266 137 P C -2.260 174.704 177.300 -0.560 0.000 1.195 137 P CA -0.674 62.027 63.100 -0.664 0.000 0.768 137 P CB -0.209 31.339 31.700 -0.254 0.000 0.838 138 P HA 0.058 nan 4.420 nan 0.000 0.274 138 P C -0.505 176.669 177.300 -0.211 0.000 1.237 138 P CA -0.110 62.779 63.100 -0.352 0.000 0.793 138 P CB 0.241 31.761 31.700 -0.300 0.000 0.977 139 T N 0.915 115.392 114.554 -0.128 0.000 2.905 139 T HA 0.284 4.634 4.350 0.000 0.000 0.299 139 T C 1.398 176.056 174.700 -0.070 0.000 1.024 139 T CA 1.699 63.749 62.100 -0.083 0.000 1.151 139 T CB -0.495 68.339 68.868 -0.055 0.000 0.987 139 T HN 0.845 nan 8.240 nan 0.000 0.535 140 G N 1.993 110.761 108.800 -0.054 0.000 2.194 140 G HA2 -0.215 3.745 3.960 0.000 0.000 0.236 140 G HA3 -0.215 3.745 3.960 0.000 0.000 0.236 140 G C 0.107 174.989 174.900 -0.029 0.000 0.987 140 G CA -0.138 44.941 45.100 -0.035 0.000 0.635 140 G HN 0.790 nan 8.290 nan 0.000 0.520 141 V N 2.013 121.896 119.914 -0.051 0.000 2.427 141 V HA 0.718 4.838 4.120 0.000 0.000 0.286 141 V C 0.356 176.440 176.094 -0.016 0.000 1.034 141 V CA 0.142 62.426 62.300 -0.025 0.000 0.893 141 V CB 1.704 33.495 31.823 -0.054 0.000 0.982 141 V HN 1.062 nan 8.190 nan 0.000 0.452 142 S N 5.842 121.550 115.700 0.014 0.000 2.647 142 S HA 0.750 5.220 4.470 0.000 0.000 0.300 142 S C -1.046 173.573 174.600 0.031 0.000 1.129 142 S CA -0.768 57.438 58.200 0.011 0.000 1.029 142 S CB 1.088 64.289 63.200 0.002 0.000 1.007 142 S HN 0.456 nan 8.310 nan 0.000 0.484 143 L N 3.540 124.781 121.223 0.030 0.000 2.322 143 L HA 0.598 4.938 4.340 0.000 0.000 0.279 143 L C 0.855 177.723 176.870 -0.004 0.000 1.036 143 L CA -1.187 53.673 54.840 0.034 0.000 0.807 143 L CB 1.312 43.400 42.059 0.049 0.000 1.226 143 L HN 0.830 nan 8.230 nan 0.000 0.433 144 R N 0.924 121.424 120.500 0.002 0.000 2.784 144 R HA 0.133 4.473 4.340 0.000 0.000 0.266 144 R C -0.415 175.859 176.300 -0.044 0.000 1.044 144 R CA -0.481 55.612 56.100 -0.012 0.000 1.151 144 R CB 0.349 30.651 30.300 0.002 0.000 1.037 144 R HN 0.470 nan 8.270 nan 0.000 0.478 145 E N 0.085 120.257 120.200 -0.046 0.000 2.452 145 E HA 0.097 4.447 4.350 0.000 0.000 0.261 145 E C 0.737 177.293 176.600 -0.073 0.000 0.987 145 E CA 1.320 57.677 56.400 -0.071 0.000 0.926 145 E CB 0.558 30.232 29.700 -0.044 0.000 0.934 145 E HN 0.849 nan 8.360 nan 0.000 0.452 146 G N 2.527 111.250 108.800 -0.128 0.000 2.232 146 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 146 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 146 G C 0.089 174.929 174.900 -0.100 0.000 0.996 146 G CA -0.332 44.727 45.100 -0.069 0.000 0.626 146 G HN 0.378 nan 8.290 nan 0.000 0.509 147 L N 0.424 121.534 121.223 -0.189 0.000 2.343 147 L HA 0.747 5.087 4.340 0.000 0.000 0.275 147 L C -0.143 176.526 176.870 -0.335 0.000 1.056 147 L CA -1.266 53.511 54.840 -0.106 0.000 0.804 147 L CB 1.165 43.225 42.059 0.001 0.000 1.203 147 L HN 0.119 nan 8.230 nan 0.000 0.440 148 Y N 0.686 121.051 120.300 0.108 0.000 2.485 148 Y HA 0.340 4.890 4.550 0.000 0.000 0.345 148 Y C -0.338 175.695 175.900 0.221 0.000 0.998 148 Y CA -0.766 57.446 58.100 0.187 0.000 1.059 148 Y CB 1.725 40.324 38.460 0.230 0.000 1.234 148 Y HN 0.279 nan 8.280 nan 0.000 0.461 149 F N 4.168 124.280 119.950 0.270 0.000 2.445 149 F HA 0.338 4.865 4.527 0.000 0.000 0.359 149 F C -0.175 175.732 175.800 0.179 0.000 1.101 149 F CA -0.053 58.058 58.000 0.186 0.000 1.177 149 F CB 0.285 39.361 39.000 0.127 0.000 1.110 149 F HN 0.469 nan 8.300 nan 0.000 0.522 150 N N 8.472 126.853 118.700 -0.533 0.000 2.558 150 N HA 0.244 4.984 4.740 0.000 0.000 0.285 150 N C -2.230 172.934 175.510 -0.577 0.000 1.112 150 N CA -1.836 50.934 53.050 -0.466 0.000 0.857 150 N CB 2.307 40.456 38.487 -0.563 0.000 1.376 150 N HN 0.252 nan 8.380 nan 0.000 0.526 151 P HA -0.120 nan 4.420 nan 0.000 0.221 151 P C 0.609 177.679 177.300 -0.384 0.000 1.145 151 P CA 1.125 63.962 63.100 -0.438 0.000 0.795 151 P CB 0.207 31.788 31.700 -0.198 0.000 0.775 152 Y N -1.833 118.431 120.300 -0.060 0.000 2.490 152 Y HA 0.175 4.725 4.550 0.000 0.000 0.285 152 Y C 1.419 177.442 175.900 0.206 0.000 1.117 152 Y CA -0.224 57.920 58.100 0.072 0.000 1.262 152 Y CB -0.563 37.931 38.460 0.057 0.000 1.043 152 Y HN -0.161 nan 8.280 nan 0.000 0.553 153 F N 2.879 122.874 119.950 0.076 0.000 2.429 153 F HA 0.337 4.864 4.527 0.000 0.000 0.348 153 F C -2.334 173.492 175.800 0.043 0.000 1.109 153 F CA -3.821 54.251 58.000 0.120 0.000 1.232 153 F CB 0.563 39.569 39.000 0.011 0.000 1.157 153 F HN -0.210 nan 8.300 nan 0.000 0.564 154 P HA 0.191 nan 4.420 nan 0.000 0.263 154 P C 0.344 177.430 177.300 -0.357 0.000 1.195 154 P CA 1.410 64.224 63.100 -0.477 0.000 0.762 154 P CB 0.482 31.866 31.700 -0.528 0.000 0.799 155 G N 3.229 111.942 108.800 -0.144 0.000 2.225 155 G HA2 -0.344 3.616 3.960 0.000 0.000 0.254 155 G HA3 -0.344 3.616 3.960 0.000 0.000 0.254 155 G C 0.644 175.558 174.900 0.023 0.000 0.988 155 G CA 0.436 45.517 45.100 -0.032 0.000 0.625 155 G HN 0.481 nan 8.290 nan 0.000 0.527 156 Q N -2.439 117.352 119.800 -0.015 0.000 2.284 156 Q HA -0.169 4.172 4.340 0.000 0.000 0.205 156 Q C 0.716 176.646 176.000 -0.115 0.000 0.682 156 Q CA 2.265 57.946 55.803 -0.203 0.000 1.401 156 Q CB -2.064 26.422 28.738 -0.420 0.000 1.643 156 Q HN 2.272 nan 8.270 nan 0.000 0.717 157 A N 0.323 123.256 122.820 0.189 0.000 2.323 157 A HA 0.730 5.050 4.320 0.000 0.000 0.305 157 A C -0.623 177.071 177.584 0.184 0.000 1.275 157 A CA -0.494 51.648 52.037 0.175 0.000 0.804 157 A CB 0.775 19.876 19.000 0.169 0.000 1.152 157 A HN 0.318 nan 8.150 nan 0.000 0.487 158 I N 2.110 122.658 120.570 -0.036 0.000 2.525 158 I HA 0.575 4.745 4.170 0.000 0.000 0.301 158 I C 1.137 177.235 176.117 -0.033 0.000 0.992 158 I CA -0.542 60.508 61.300 -0.417 0.000 1.162 158 I CB 2.162 39.707 38.000 -0.758 0.000 1.332 158 I HN 0.605 nan 8.210 nan 0.000 0.458 159 G N 6.421 115.180 108.800 -0.069 0.000 3.088 159 G HA2 0.088 4.048 3.960 0.000 0.000 0.212 159 G HA3 0.088 4.048 3.960 0.000 0.000 0.212 159 G C 0.321 175.286 174.900 0.108 0.000 1.173 159 G CA -0.230 44.924 45.100 0.090 0.000 0.779 159 G HN 0.525 nan 8.290 nan 0.000 0.540 160 M N 1.809 121.432 119.600 0.038 0.000 2.101 160 M HA 0.719 5.199 4.480 0.000 0.000 0.340 160 M C 0.074 176.207 176.300 -0.279 0.000 1.057 160 M CA -0.718 54.559 55.300 -0.037 0.000 0.984 160 M CB 1.474 34.094 32.600 0.034 0.000 1.560 160 M HN 0.017 nan 8.290 nan 0.000 0.435 161 A N 6.350 128.767 122.820 -0.672 0.000 2.386 161 A HA 0.536 4.856 4.320 0.000 0.000 0.248 161 A C -2.504 174.540 177.584 -0.899 0.000 1.082 161 A CA -1.258 49.918 52.037 -1.434 0.000 0.789 161 A CB -0.657 17.693 19.000 -1.084 0.000 1.025 161 A HN 0.645 nan 8.150 nan 0.000 0.490 162 P HA 0.015 nan 4.420 nan 0.000 0.255 162 P C -1.765 175.319 177.300 -0.360 0.000 1.173 162 P CA -0.327 62.167 63.100 -1.010 0.000 0.780 162 P CB 0.235 31.446 31.700 -0.815 0.000 0.758 163 P HA 0.045 nan 4.420 nan 0.000 0.235 163 P C 0.285 177.521 177.300 -0.107 0.000 1.177 163 P CA 0.800 63.852 63.100 -0.080 0.000 0.785 163 P CB 0.410 32.084 31.700 -0.043 0.000 0.885 164 I N -2.485 118.006 120.570 -0.131 0.000 2.892 164 I HA 0.708 4.878 4.170 0.000 0.000 0.306 164 I C -1.053 174.945 176.117 -0.197 0.000 1.078 164 I CA -1.609 59.483 61.300 -0.346 0.000 1.032 164 I CB 2.163 40.019 38.000 -0.241 0.000 1.229 164 I HN -0.177 nan 8.210 nan 0.000 0.435 165 Y N 0.421 120.675 120.300 -0.077 0.000 2.779 165 Y HA 0.465 5.015 4.550 0.000 0.000 0.340 165 Y C -1.075 174.795 175.900 -0.050 0.000 1.252 165 Y CA -1.552 56.511 58.100 -0.061 0.000 1.072 165 Y CB -0.070 38.347 38.460 -0.071 0.000 1.343 165 Y HN 0.485 nan 8.280 nan 0.000 0.450 166 N N 1.955 120.744 118.700 0.149 0.000 2.357 166 N HA 0.042 4.782 4.740 0.000 0.000 0.257 166 N C -0.208 175.351 175.510 0.082 0.000 1.250 166 N CA 1.451 54.548 53.050 0.079 0.000 0.862 166 N CB -0.069 38.467 38.487 0.083 0.000 1.066 166 N HN 0.859 nan 8.380 nan 0.000 0.468 167 E N -1.524 118.664 120.200 -0.020 0.000 3.070 167 E HA -0.217 4.133 4.350 0.000 0.000 0.285 167 E C 0.663 177.201 176.600 -0.103 0.000 0.972 167 E CA 0.254 56.624 56.400 -0.049 0.000 0.915 167 E CB -1.511 28.197 29.700 0.013 0.000 1.466 167 E HN 0.381 nan 8.360 nan 0.000 0.432 168 V N 0.149 119.882 119.914 -0.301 0.000 2.688 168 V HA -0.056 4.064 4.120 0.000 0.000 0.256 168 V C 0.883 176.780 176.094 -0.328 0.000 1.084 168 V CA 2.220 64.215 62.300 -0.509 0.000 1.103 168 V CB -0.181 31.027 31.823 -1.025 0.000 0.688 168 V HN 0.317 nan 8.190 nan 0.000 0.480 169 L N -2.561 118.449 121.223 -0.354 0.000 2.765 169 L HA 0.688 5.028 4.340 0.000 0.000 0.263 169 L C -1.354 175.270 176.870 -0.410 0.000 1.068 169 L CA -1.091 53.531 54.840 -0.364 0.000 0.903 169 L CB 1.974 43.764 42.059 -0.447 0.000 1.512 169 L HN -0.072 nan 8.230 nan 0.000 0.404 170 E N 0.977 120.976 120.200 -0.335 0.000 2.171 170 E HA 0.511 4.861 4.350 0.000 0.000 0.271 170 E C -1.601 174.849 176.600 -0.251 0.000 0.916 170 E CA -0.587 55.665 56.400 -0.247 0.000 0.774 170 E CB 2.026 31.662 29.700 -0.107 0.000 1.128 170 E HN 0.314 nan 8.360 nan 0.000 0.403 171 F N 2.533 122.469 119.950 -0.024 0.000 2.389 171 F HA 0.014 4.541 4.527 0.000 0.000 0.337 171 F C 1.789 177.588 175.800 -0.001 0.000 1.112 171 F CA -0.617 57.375 58.000 -0.014 0.000 1.192 171 F CB 0.651 39.645 39.000 -0.009 0.000 1.185 171 F HN 0.527 nan 8.300 nan 0.000 0.552 172 D N 0.253 120.802 120.400 0.248 0.000 2.310 172 D HA -0.179 4.462 4.640 0.000 0.000 0.212 172 D C 0.664 177.028 176.300 0.107 0.000 0.965 172 D CA 1.116 55.203 54.000 0.145 0.000 0.879 172 D CB -0.517 40.374 40.800 0.150 0.000 0.921 172 D HN 0.613 nan 8.370 nan 0.000 0.510 173 D N -1.667 118.799 120.400 0.110 0.000 2.424 173 D HA 0.231 4.871 4.640 0.000 0.000 0.220 173 D C 1.619 177.955 176.300 0.059 0.000 1.150 173 D CA 0.187 54.219 54.000 0.054 0.000 0.831 173 D CB 0.033 40.834 40.800 0.002 0.000 0.981 173 D HN 0.251 nan 8.370 nan 0.000 0.500 174 G N 0.083 108.942 108.800 0.098 0.000 2.212 174 G HA2 -0.317 3.643 3.960 0.000 0.000 0.266 174 G HA3 -0.317 3.643 3.960 0.000 0.000 0.266 174 G C 0.566 175.529 174.900 0.105 0.000 0.978 174 G CA 0.425 45.577 45.100 0.087 0.000 0.632 174 G HN 0.455 nan 8.290 nan 0.000 0.537 175 T N 3.467 118.087 114.554 0.110 0.000 2.849 175 T HA 0.365 4.715 4.350 0.000 0.000 0.289 175 T C -1.895 172.929 174.700 0.207 0.000 1.010 175 T CA 0.260 62.415 62.100 0.091 0.000 1.161 175 T CB 0.838 69.663 68.868 -0.072 0.000 0.989 175 T HN 0.178 nan 8.240 nan 0.000 0.523 176 P HA 0.153 nan 4.420 nan 0.000 0.258 176 P C -0.430 176.991 177.300 0.202 0.000 1.187 176 P CA -0.088 63.091 63.100 0.131 0.000 0.767 176 P CB 0.235 31.984 31.700 0.081 0.000 0.770 177 A N 3.363 126.294 122.820 0.184 0.000 3.074 177 A HA 0.227 4.547 4.320 0.000 0.000 0.251 177 A C 0.919 178.548 177.584 0.075 0.000 1.695 177 A CA -0.166 51.965 52.037 0.158 0.000 1.343 177 A CB -1.202 17.709 19.000 -0.148 0.000 1.078 177 A HN 0.527 nan 8.150 nan 0.000 0.644 178 T N -2.532 112.085 114.554 0.105 0.000 2.813 178 T HA 0.259 4.609 4.350 0.000 0.000 0.297 178 T C 1.254 175.987 174.700 0.054 0.000 1.036 178 T CA 0.008 62.148 62.100 0.067 0.000 1.044 178 T CB 0.577 69.488 68.868 0.072 0.000 0.993 178 T HN 0.439 nan 8.240 nan 0.000 0.535 179 M N 1.588 121.202 119.600 0.025 0.000 2.082 179 M HA -0.179 4.302 4.480 0.000 0.000 0.258 179 M C 2.388 178.684 176.300 -0.005 0.000 1.069 179 M CA 2.539 57.832 55.300 -0.012 0.000 1.102 179 M CB -0.546 32.051 32.600 -0.006 0.000 1.336 179 M HN 0.922 nan 8.290 nan 0.000 0.404 180 S N -0.551 115.165 115.700 0.026 0.000 2.383 180 S HA -0.237 4.233 4.470 0.000 0.000 0.227 180 S C 1.758 176.469 174.600 0.186 0.000 1.026 180 S CA 1.424 59.666 58.200 0.071 0.000 0.981 180 S CB -0.600 62.686 63.200 0.143 0.000 0.818 180 S HN 0.666 nan 8.310 nan 0.000 0.472 181 Q N 1.470 121.361 119.800 0.152 0.000 2.079 181 Q HA 0.017 4.357 4.340 0.000 0.000 0.200 181 Q C 2.013 178.144 176.000 0.219 0.000 0.974 181 Q CA 1.852 57.754 55.803 0.165 0.000 0.840 181 Q CB -0.823 28.007 28.738 0.153 0.000 0.898 181 Q HN 0.431 nan 8.270 nan 0.000 0.430 182 V N 0.756 120.811 119.914 0.235 0.000 2.407 182 V HA -0.232 3.888 4.120 0.000 0.000 0.248 182 V C 2.261 178.474 176.094 0.198 0.000 1.055 182 V CA 1.683 64.143 62.300 0.268 0.000 1.049 182 V CB -1.152 30.723 31.823 0.086 0.000 0.662 182 V HN 0.529 nan 8.190 nan 0.000 0.455 183 A N -0.268 122.635 122.820 0.137 0.000 1.898 183 A HA -0.199 4.121 4.320 0.000 0.000 0.216 183 A C 2.365 180.217 177.584 0.448 0.000 1.181 183 A CA 1.838 53.951 52.037 0.126 0.000 0.620 183 A CB -0.460 18.358 19.000 -0.302 0.000 0.819 183 A HN 0.392 nan 8.150 nan 0.000 0.442 184 K N 0.103 120.841 120.400 0.563 0.000 2.026 184 K HA -0.186 4.134 4.320 0.000 0.000 0.208 184 K C 1.201 178.046 176.600 0.409 0.000 1.048 184 K CA 1.914 58.502 56.287 0.502 0.000 0.929 184 K CB -0.445 32.181 32.500 0.210 0.000 0.713 184 K HN 0.439 nan 8.250 nan 0.000 0.439 185 D N 0.584 121.141 120.400 0.263 0.000 2.123 185 D HA -0.127 4.514 4.640 0.000 0.000 0.200 185 D C 1.910 178.361 176.300 0.252 0.000 0.976 185 D CA 0.705 54.819 54.000 0.191 0.000 0.831 185 D CB -0.221 40.606 40.800 0.045 0.000 0.974 185 D HN 0.044 nan 8.370 nan 0.000 0.469 186 V N 0.571 120.646 119.914 0.269 0.000 2.515 186 V HA -0.211 3.909 4.120 0.000 0.000 0.250 186 V C 2.365 178.632 176.094 0.289 0.000 1.058 186 V CA 1.340 63.816 62.300 0.292 0.000 1.064 186 V CB -0.290 31.665 31.823 0.221 0.000 0.675 186 V HN 0.251 nan 8.190 nan 0.000 0.461 187 C N -0.386 119.067 119.300 0.254 0.000 2.440 187 C HA -0.111 4.350 4.460 0.000 0.000 0.278 187 C C 2.786 177.756 174.990 -0.032 0.000 1.295 187 C CA 1.686 60.774 59.018 0.116 0.000 1.738 187 C CB -1.238 26.623 27.740 0.203 0.000 1.987 187 C HN 0.665 nan 8.230 nan 0.000 0.492 188 T N 0.794 115.400 114.554 0.086 0.000 2.777 188 T HA -0.160 4.191 4.350 0.000 0.000 0.266 188 T C 1.487 176.199 174.700 0.019 0.000 1.040 188 T CA 1.550 63.654 62.100 0.007 0.000 1.141 188 T CB -0.422 68.528 68.868 0.137 0.000 0.868 188 T HN 0.555 nan 8.240 nan 0.000 0.444 189 F N 1.803 121.773 119.950 0.033 0.000 2.134 189 F HA 0.032 4.560 4.527 0.000 0.000 0.299 189 F C 1.840 177.724 175.800 0.140 0.000 1.097 189 F CA 0.967 59.041 58.000 0.123 0.000 1.264 189 F CB -0.546 38.566 39.000 0.186 0.000 1.001 189 F HN 0.045 nan 8.300 nan 0.000 0.479 190 L N -0.030 121.142 121.223 -0.086 0.000 2.131 190 L HA -0.185 4.155 4.340 0.000 0.000 0.210 190 L C 2.620 179.316 176.870 -0.289 0.000 1.092 190 L CA 1.467 56.164 54.840 -0.239 0.000 0.759 190 L CB -0.627 41.396 42.059 -0.060 0.000 0.903 190 L HN 0.121 nan 8.230 nan 0.000 0.435 191 R N -0.083 120.261 120.500 -0.260 0.000 2.073 191 R HA -0.253 4.087 4.340 0.000 0.000 0.234 191 R C 2.165 178.273 176.300 -0.321 0.000 1.134 191 R CA 1.867 57.780 56.100 -0.311 0.000 0.952 191 R CB -0.822 29.198 30.300 -0.467 0.000 0.850 191 R HN 0.408 nan 8.270 nan 0.000 0.433 192 W N 0.778 121.802 121.300 -0.460 0.000 2.358 192 W HA -0.101 4.559 4.660 0.000 0.000 0.303 192 W C 1.930 178.194 176.519 -0.424 0.000 1.208 192 W CA 2.181 59.277 57.345 -0.414 0.000 1.274 192 W CB -0.618 28.613 29.460 -0.381 0.000 1.138 192 W HN 0.225 nan 8.180 nan 0.000 0.515 193 A N 0.674 123.040 122.820 -0.758 0.000 1.933 193 A HA -0.029 4.291 4.320 0.000 0.000 0.218 193 A C 2.088 179.153 177.584 -0.865 0.000 1.175 193 A CA 2.409 53.824 52.037 -1.037 0.000 0.628 193 A CB -1.430 17.070 19.000 -0.833 0.000 0.814 193 A HN 0.463 nan 8.150 nan 0.000 0.444 194 A N -1.353 121.103 122.820 -0.606 0.000 2.072 194 A HA 0.151 4.471 4.320 0.000 0.000 0.216 194 A C 1.149 178.524 177.584 -0.348 0.000 1.156 194 A CA 1.234 52.994 52.037 -0.461 0.000 0.701 194 A CB -0.069 18.822 19.000 -0.182 0.000 0.816 194 A HN 0.548 nan 8.150 nan 0.000 0.458 195 E N -0.279 119.679 120.200 -0.404 0.000 3.284 195 E HA 0.164 4.514 4.350 0.000 0.000 0.277 195 E C -2.248 174.154 176.600 -0.331 0.000 1.218 195 E CA -1.416 54.826 56.400 -0.263 0.000 0.925 195 E CB 1.080 30.723 29.700 -0.096 0.000 1.409 195 E HN 0.179 nan 8.360 nan 0.000 0.388 196 P HA -0.194 nan 4.420 nan 0.000 0.222 196 P C 0.891 178.152 177.300 -0.065 0.000 1.147 196 P CA 0.952 63.746 63.100 -0.510 0.000 0.790 196 P CB 0.239 31.530 31.700 -0.681 0.000 0.780 197 E N -0.547 119.622 120.200 -0.052 0.000 2.511 197 E HA -0.188 4.162 4.350 0.000 0.000 0.196 197 E C 1.781 178.440 176.600 0.097 0.000 1.066 197 E CA 0.217 56.647 56.400 0.050 0.000 0.871 197 E CB -1.250 28.448 29.700 -0.003 0.000 0.863 197 E HN 0.373 nan 8.360 nan 0.000 0.520 198 H N 2.412 121.483 119.070 0.001 0.000 2.267 198 H HA -0.191 4.365 4.556 0.000 0.000 0.291 198 H C 0.713 176.088 175.328 0.078 0.000 1.094 198 H CA 2.542 58.602 56.048 0.020 0.000 1.227 198 H CB 0.116 29.869 29.762 -0.014 0.000 1.351 198 H HN 0.152 nan 8.280 nan 0.000 0.483 199 D N -0.945 119.656 120.400 0.335 0.000 2.117 199 D HA -0.101 4.539 4.640 0.000 0.000 0.198 199 D C 2.313 178.718 176.300 0.175 0.000 0.982 199 D CA 1.066 55.225 54.000 0.265 0.000 0.828 199 D CB -0.666 40.329 40.800 0.325 0.000 0.967 199 D HN 0.626 nan 8.370 nan 0.000 0.464 200 H N 0.745 119.852 119.070 0.060 0.000 2.353 200 H HA -0.082 4.474 4.556 0.000 0.000 0.300 200 H C 2.221 177.541 175.328 -0.014 0.000 1.090 200 H CA 1.192 57.255 56.048 0.025 0.000 1.327 200 H CB 0.342 30.122 29.762 0.029 0.000 1.383 200 H HN 0.069 nan 8.280 nan 0.000 0.508 201 R N 0.887 121.390 120.500 0.005 0.000 2.120 201 R HA -0.086 4.254 4.340 0.000 0.000 0.234 201 R C 1.876 178.126 176.300 -0.084 0.000 1.123 201 R CA 1.559 57.596 56.100 -0.105 0.000 0.975 201 R CB -0.187 30.046 30.300 -0.113 0.000 0.866 201 R HN 0.246 nan 8.270 nan 0.000 0.446 202 K N 0.446 120.798 120.400 -0.080 0.000 2.155 202 K HA -0.055 4.265 4.320 0.000 0.000 0.203 202 K C 2.293 178.889 176.600 -0.006 0.000 1.052 202 K CA 1.057 57.305 56.287 -0.064 0.000 0.948 202 K CB -0.113 32.332 32.500 -0.093 0.000 0.728 202 K HN 0.204 nan 8.250 nan 0.000 0.448 203 R N 1.063 121.587 120.500 0.040 0.000 2.092 203 R HA -0.026 4.314 4.340 0.000 0.000 0.231 203 R C 2.100 178.426 176.300 0.044 0.000 1.119 203 R CA 1.184 57.323 56.100 0.064 0.000 0.970 203 R CB -0.027 30.347 30.300 0.122 0.000 0.864 203 R HN 0.140 nan 8.270 nan 0.000 0.440 204 M N -0.429 119.182 119.600 0.018 0.000 2.229 204 M HA -0.022 4.458 4.480 0.000 0.000 0.264 204 M C 2.254 178.534 176.300 -0.032 0.000 1.063 204 M CA 1.548 56.830 55.300 -0.030 0.000 1.114 204 M CB -0.247 32.278 32.600 -0.125 0.000 1.387 204 M HN 0.365 nan 8.290 nan 0.000 0.420 205 G N 0.799 109.577 108.800 -0.037 0.000 2.440 205 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 205 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 205 G C 1.408 176.297 174.900 -0.018 0.000 1.154 205 G CA 0.690 45.770 45.100 -0.033 0.000 0.767 205 G HN 0.337 nan 8.290 nan 0.000 0.552 206 L N 0.623 121.842 121.223 -0.007 0.000 2.017 206 L HA 0.037 4.377 4.340 0.000 0.000 0.208 206 L C 2.715 179.585 176.870 0.000 0.000 1.073 206 L CA 2.095 56.936 54.840 0.001 0.000 0.745 206 L CB -0.538 41.527 42.059 0.010 0.000 0.894 206 L HN 0.159 nan 8.230 nan 0.000 0.432 207 K N -1.223 119.178 120.400 0.002 0.000 2.097 207 K HA -0.180 4.141 4.320 0.000 0.000 0.206 207 K C 2.115 178.713 176.600 -0.004 0.000 1.049 207 K CA 1.608 57.896 56.287 0.002 0.000 0.933 207 K CB -0.356 32.149 32.500 0.008 0.000 0.717 207 K HN 0.339 nan 8.250 nan 0.000 0.442 208 M N 1.246 120.839 119.600 -0.012 0.000 2.086 208 M HA -0.158 4.322 4.480 0.000 0.000 0.261 208 M C 1.894 178.187 176.300 -0.013 0.000 1.067 208 M CA 1.670 56.960 55.300 -0.016 0.000 1.116 208 M CB -0.400 32.185 32.600 -0.025 0.000 1.348 208 M HN 0.174 nan 8.290 nan 0.000 0.407 209 L N -0.011 121.205 121.223 -0.012 0.000 2.046 209 L HA -0.258 4.082 4.340 0.000 0.000 0.208 209 L C 2.494 179.360 176.870 -0.007 0.000 1.077 209 L CA 1.077 55.911 54.840 -0.011 0.000 0.747 209 L CB -0.722 41.331 42.059 -0.010 0.000 0.896 209 L HN 0.338 nan 8.230 nan 0.000 0.432 210 L N -1.343 119.878 121.223 -0.004 0.000 2.046 210 L HA -0.239 4.101 4.340 0.000 0.000 0.208 210 L C 2.737 179.607 176.870 -0.000 0.000 1.077 210 L CA 0.966 55.805 54.840 -0.001 0.000 0.747 210 L CB -0.386 41.674 42.059 0.002 0.000 0.896 210 L HN 0.321 nan 8.230 nan 0.000 0.432 211 M N -1.208 118.392 119.600 -0.001 0.000 2.132 211 M HA -0.160 4.320 4.480 0.000 0.000 0.263 211 M C 2.298 178.598 176.300 -0.000 0.000 1.065 211 M CA 1.680 56.980 55.300 -0.000 0.000 1.122 211 M CB -0.728 31.871 32.600 -0.002 0.000 1.365 211 M HN 0.234 nan 8.290 nan 0.000 0.411 212 M N -0.677 118.921 119.600 -0.004 0.000 2.319 212 M HA -0.006 4.474 4.480 0.000 0.000 0.265 212 M C 2.174 178.471 176.300 -0.005 0.000 1.068 212 M CA 1.197 56.493 55.300 -0.006 0.000 1.118 212 M CB -1.811 30.782 32.600 -0.012 0.000 1.395 212 M HN 0.335 nan 8.290 nan 0.000 0.435 213 G N -0.126 108.671 108.800 -0.004 0.000 2.471 213 G HA2 -0.103 3.857 3.960 0.000 0.000 0.219 213 G HA3 -0.103 3.857 3.960 0.000 0.000 0.219 213 G C 1.541 176.444 174.900 0.005 0.000 1.125 213 G CA 0.532 45.630 45.100 -0.002 0.000 0.775 213 G HN 0.405 nan 8.290 nan 0.000 0.548 214 L N -0.206 121.021 121.223 0.007 0.000 2.187 214 L HA 0.386 4.726 4.340 0.000 0.000 0.197 214 L C 2.578 179.458 176.870 0.017 0.000 1.090 214 L CA 0.868 55.715 54.840 0.012 0.000 0.781 214 L CB -0.466 41.598 42.059 0.009 0.000 0.956 214 L HN 0.091 nan 8.230 nan 0.000 0.463 215 L N -0.523 120.709 121.223 0.015 0.000 2.127 215 L HA -0.230 4.110 4.340 0.000 0.000 0.211 215 L C 2.522 179.411 176.870 0.030 0.000 1.089 215 L CA 1.221 56.073 54.840 0.020 0.000 0.757 215 L CB -0.573 41.494 42.059 0.014 0.000 0.899 215 L HN 0.363 nan 8.230 nan 0.000 0.434 216 L N -0.131 121.106 121.223 0.023 0.000 2.027 216 L HA -0.106 4.234 4.340 0.000 0.000 0.206 216 L C -0.049 176.862 176.870 0.069 0.000 1.074 216 L CA 1.271 56.127 54.840 0.026 0.000 0.745 216 L CB -1.487 40.565 42.059 -0.011 0.000 0.898 216 L HN 0.223 nan 8.230 nan 0.000 0.433 217 P HA -0.147 nan 4.420 nan 0.000 0.219 217 P C 1.847 179.225 177.300 0.131 0.000 1.150 217 P CA 1.336 64.510 63.100 0.123 0.000 0.814 217 P CB 0.162 31.909 31.700 0.078 0.000 0.787 218 L N -0.695 120.576 121.223 0.079 0.000 2.027 218 L HA -0.099 4.241 4.340 0.000 0.000 0.206 218 L C 2.719 179.629 176.870 0.066 0.000 1.074 218 L CA 1.185 56.058 54.840 0.056 0.000 0.745 218 L CB -1.069 41.009 42.059 0.032 0.000 0.898 218 L HN -0.188 nan 8.230 nan 0.000 0.433 219 V N -1.071 118.892 119.914 0.082 0.000 2.427 219 V HA -0.311 3.809 4.120 0.000 0.000 0.248 219 V C 2.228 178.405 176.094 0.139 0.000 1.051 219 V CA 1.594 63.948 62.300 0.090 0.000 1.048 219 V CB -0.660 31.212 31.823 0.080 0.000 0.666 219 V HN 0.398 nan 8.190 nan 0.000 0.456 220 Y N 1.571 121.881 120.300 0.017 0.000 2.224 220 Y HA -0.185 4.365 4.550 0.000 0.000 0.289 220 Y C 2.343 178.264 175.900 0.036 0.000 1.146 220 Y CA 1.145 59.255 58.100 0.016 0.000 1.182 220 Y CB -0.602 37.859 38.460 0.002 0.000 0.983 220 Y HN 0.162 nan 8.280 nan 0.000 0.524 221 A N 0.044 122.856 122.820 -0.013 0.000 1.930 221 A HA -0.177 4.143 4.320 0.000 0.000 0.217 221 A C 2.309 179.877 177.584 -0.028 0.000 1.175 221 A CA 1.832 53.821 52.037 -0.081 0.000 0.627 221 A CB -0.722 18.272 19.000 -0.010 0.000 0.815 221 A HN 0.548 nan 8.150 nan 0.000 0.443 222 M N -0.732 118.878 119.600 0.015 0.000 2.175 222 M HA -0.129 4.351 4.480 0.000 0.000 0.264 222 M C 2.307 178.680 176.300 0.123 0.000 1.063 222 M CA 1.627 56.961 55.300 0.056 0.000 1.119 222 M CB -0.248 32.380 32.600 0.046 0.000 1.377 222 M HN 0.329 nan 8.290 nan 0.000 0.415 223 K N 0.782 121.236 120.400 0.089 0.000 2.026 223 K HA -0.141 4.179 4.320 0.000 0.000 0.208 223 K C 1.965 178.658 176.600 0.155 0.000 1.048 223 K CA 1.468 57.847 56.287 0.155 0.000 0.929 223 K CB -0.150 32.401 32.500 0.085 0.000 0.713 223 K HN 0.227 nan 8.250 nan 0.000 0.439 224 R N -0.119 120.342 120.500 -0.065 0.000 2.120 224 R HA -0.152 4.189 4.340 0.000 0.000 0.234 224 R C 2.329 178.668 176.300 0.065 0.000 1.123 224 R CA 1.543 57.600 56.100 -0.071 0.000 0.975 224 R CB -0.998 29.139 30.300 -0.272 0.000 0.866 224 R HN 0.526 nan 8.270 nan 0.000 0.446 225 H N 1.493 120.559 119.070 -0.007 0.000 2.270 225 H HA -0.046 4.510 4.556 0.000 0.000 0.299 225 H C 1.872 177.216 175.328 0.027 0.000 1.077 225 H CA 1.799 57.850 56.048 0.005 0.000 1.294 225 H CB 0.223 29.983 29.762 -0.004 0.000 1.371 225 H HN -0.138 nan 8.280 nan 0.000 0.491 226 K N -0.027 120.418 120.400 0.075 0.000 2.032 226 K HA -0.183 4.137 4.320 0.000 0.000 0.209 226 K C 2.185 178.718 176.600 -0.112 0.000 1.048 226 K CA 1.462 57.725 56.287 -0.040 0.000 0.927 226 K CB -0.850 31.674 32.500 0.040 0.000 0.712 226 K HN 0.465 nan 8.250 nan 0.000 0.441 227 W N 1.956 123.217 121.300 -0.064 0.000 2.525 227 W HA -0.123 4.537 4.660 0.000 0.000 0.259 227 W C 2.472 178.947 176.519 -0.073 0.000 1.253 227 W CA 1.460 58.771 57.345 -0.057 0.000 1.262 227 W CB -0.500 28.936 29.460 -0.040 0.000 1.122 227 W HN 0.200 nan 8.180 nan 0.000 0.607 228 S N -0.526 115.213 115.700 0.066 0.000 2.383 228 S HA -0.224 4.246 4.470 0.000 0.000 0.229 228 S C 1.802 176.384 174.600 -0.030 0.000 1.030 228 S CA 1.581 59.785 58.200 0.007 0.000 1.002 228 S CB -1.099 62.069 63.200 -0.053 0.000 0.829 228 S HN 0.083 nan 8.310 nan 0.000 0.467 229 V N 2.007 121.867 119.914 -0.090 0.000 2.392 229 V HA -0.150 3.971 4.120 0.000 0.000 0.249 229 V C 2.503 178.555 176.094 -0.069 0.000 1.059 229 V CA 2.001 64.242 62.300 -0.099 0.000 1.051 229 V CB -0.768 30.969 31.823 -0.144 0.000 0.658 229 V HN 0.519 nan 8.190 nan 0.000 0.455 230 L N -1.143 120.041 121.223 -0.064 0.000 2.209 230 L HA 0.012 4.352 4.340 0.000 0.000 0.207 230 L C 2.520 179.427 176.870 0.060 0.000 1.094 230 L CA 0.708 55.536 54.840 -0.020 0.000 0.790 230 L CB -0.520 41.509 42.059 -0.050 0.000 0.932 230 L HN 0.168 nan 8.230 nan 0.000 0.447 231 K N 0.390 120.851 120.400 0.101 0.000 2.211 231 K HA -0.062 4.258 4.320 0.000 0.000 0.203 231 K C 2.018 178.646 176.600 0.047 0.000 1.050 231 K CA 1.500 57.844 56.287 0.096 0.000 0.945 231 K CB -0.206 32.358 32.500 0.106 0.000 0.732 231 K HN 0.392 nan 8.250 nan 0.000 0.451 232 S N 0.318 116.033 115.700 0.025 0.000 2.539 232 S HA 0.052 4.522 4.470 0.000 0.000 0.221 232 S C 0.627 175.230 174.600 0.005 0.000 0.987 232 S CA -0.720 57.488 58.200 0.012 0.000 0.929 232 S CB -0.054 63.147 63.200 0.002 0.000 0.832 232 S HN 0.271 nan 8.310 nan 0.000 0.492 233 R N 1.632 122.134 120.500 0.003 0.000 2.698 233 R HA 0.308 4.648 4.340 0.000 0.000 0.266 233 R C -0.871 175.432 176.300 0.005 0.000 1.026 233 R CA 0.002 56.101 56.100 -0.002 0.000 1.102 233 R CB 0.179 30.474 30.300 -0.009 0.000 0.978 233 R HN 0.117 nan 8.270 nan 0.000 0.436 234 K N 3.069 123.472 120.400 0.004 0.000 2.259 234 K HA 0.437 4.757 4.320 0.000 0.000 0.252 234 K C -0.818 175.790 176.600 0.012 0.000 0.936 234 K CA -0.730 55.562 56.287 0.010 0.000 0.810 234 K CB 1.963 34.468 32.500 0.009 0.000 1.143 234 K HN 0.422 nan 8.250 nan 0.000 0.427 235 L N 1.597 122.831 121.223 0.018 0.000 2.334 235 L HA 0.794 5.134 4.340 0.000 0.000 0.273 235 L C -0.577 176.319 176.870 0.042 0.000 1.013 235 L CA -0.997 53.859 54.840 0.026 0.000 0.816 235 L CB 1.958 44.029 42.059 0.020 0.000 1.278 235 L HN 0.697 nan 8.230 nan 0.000 0.431 236 A N 1.696 124.552 122.820 0.060 0.000 2.422 236 A HA 0.625 4.945 4.320 0.000 0.000 0.302 236 A C -1.985 175.690 177.584 0.151 0.000 1.041 236 A CA -0.396 51.690 52.037 0.082 0.000 0.708 236 A CB 1.406 20.435 19.000 0.049 0.000 1.257 236 A HN 0.546 nan 8.150 nan 0.000 0.414 237 Y N 2.722 123.022 120.300 -0.001 0.000 2.328 237 Y HA 0.604 5.154 4.550 0.000 0.000 0.337 237 Y C 0.020 175.919 175.900 -0.002 0.000 0.966 237 Y CA -1.324 56.775 58.100 -0.001 0.000 1.136 237 Y CB 1.210 39.669 38.460 -0.000 0.000 1.170 237 Y HN 0.598 nan 8.280 nan 0.000 0.470 238 R N 7.375 127.748 120.500 -0.212 0.000 2.748 238 R HA 0.270 4.610 4.340 0.000 0.000 0.283 238 R C -2.729 173.358 176.300 -0.354 0.000 1.507 238 R CA -1.434 54.512 56.100 -0.257 0.000 1.666 238 R CB 0.390 30.631 30.300 -0.099 0.000 1.237 238 R HN 0.570 nan 8.270 nan 0.000 0.633 239 P HA 0.219 nan 4.420 nan 0.000 0.275 239 P C -2.470 174.696 177.300 -0.223 0.000 1.228 239 P CA -1.191 61.656 63.100 -0.421 0.000 0.786 239 P CB 0.545 31.907 31.700 -0.564 0.000 0.927 240 P HA 0.096 nan 4.420 nan 0.000 0.271 240 P C -0.929 176.327 177.300 -0.074 0.000 1.233 240 P CA -0.088 62.963 63.100 -0.082 0.000 0.764 240 P CB 0.957 32.626 31.700 -0.052 0.000 0.825 241 K N 0.000 120.360 120.400 -0.067 0.000 2.780 241 K HA 0.000 4.320 4.320 0.000 0.000 0.191 241 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 241 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543