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 3ddp_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHLR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.622 174.600 0.037 0.000 1.055 0 S CA 0.000 58.218 58.200 0.030 0.000 1.107 0 S CB 0.000 63.223 63.200 0.039 0.000 0.593 1 M N 1.688 121.281 119.600 -0.011 0.000 2.419 1 M HA 0.389 4.875 4.480 0.011 0.000 0.252 1 M C 1.331 177.674 176.300 0.072 0.000 1.143 1 M CA 0.477 55.768 55.300 -0.015 0.000 0.985 1 M CB -0.321 32.083 32.600 -0.327 0.000 1.489 1 M HN 0.212 nan 8.290 nan 0.000 0.484 2 E N 1.796 122.012 120.200 0.026 0.000 2.153 2 E HA -0.139 4.218 4.350 0.011 0.000 0.194 2 E C 1.303 177.880 176.600 -0.039 0.000 0.988 2 E CA 1.417 57.813 56.400 -0.007 0.000 0.811 2 E CB -0.013 29.676 29.700 -0.019 0.000 0.746 2 E HN 0.326 nan 8.360 nan 0.000 0.466 3 N N -0.535 118.108 118.700 -0.095 0.000 2.515 3 N HA -0.024 4.722 4.740 0.011 0.000 0.185 3 N C -0.603 174.649 175.510 -0.430 0.000 1.109 3 N CA 0.361 53.233 53.050 -0.296 0.000 0.903 3 N CB 0.046 38.264 38.487 -0.449 0.000 0.969 3 N HN 0.102 nan 8.380 nan 0.000 0.450 4 F N 0.353 120.253 119.950 -0.084 0.000 2.443 4 F HA 0.356 4.890 4.527 0.012 0.000 0.335 4 F C 0.584 176.335 175.800 -0.081 0.000 1.104 4 F CA -1.095 56.857 58.000 -0.081 0.000 1.013 4 F CB 1.420 40.360 39.000 -0.100 0.000 1.136 4 F HN -0.287 nan 8.300 nan 0.000 0.470 5 Q N 3.470 123.334 119.800 0.107 0.000 2.348 5 Q HA 0.287 4.633 4.340 0.011 0.000 0.265 5 Q C -0.951 175.072 176.000 0.039 0.000 0.998 5 Q CA -0.647 55.180 55.803 0.040 0.000 0.831 5 Q CB 1.095 29.835 28.738 0.004 0.000 1.251 5 Q HN 0.468 nan 8.270 nan 0.000 0.456 6 K N 2.812 123.211 120.400 -0.002 0.000 2.447 6 K HA 0.074 4.400 4.320 0.011 0.000 0.281 6 K C 0.216 176.819 176.600 0.004 0.000 1.031 6 K CA -0.094 56.180 56.287 -0.021 0.000 1.019 6 K CB 0.846 33.267 32.500 -0.132 0.000 0.918 6 K HN 0.509 nan 8.250 nan 0.000 0.476 7 V N 2.753 122.685 119.914 0.031 0.000 2.484 7 V HA -0.055 4.072 4.120 0.011 0.000 0.236 7 V C 0.448 176.574 176.094 0.053 0.000 1.062 7 V CA 0.979 63.292 62.300 0.022 0.000 1.081 7 V CB -0.129 31.686 31.823 -0.012 0.000 0.751 7 V HN 0.904 nan 8.190 nan 0.000 0.484 8 E N -0.440 119.820 120.200 0.099 0.000 2.430 8 E HA 0.380 4.737 4.350 0.011 0.000 0.279 8 E C -1.168 175.568 176.600 0.228 0.000 1.003 8 E CA -0.937 55.547 56.400 0.140 0.000 0.801 8 E CB 2.094 31.848 29.700 0.090 0.000 1.313 8 E HN 0.093 nan 8.360 nan 0.000 0.459 9 K N 1.453 121.990 120.400 0.227 0.000 2.368 9 K HA 0.195 4.521 4.320 0.011 0.000 0.282 9 K C 0.294 176.893 176.600 -0.002 0.000 1.035 9 K CA -0.051 56.295 56.287 0.098 0.000 0.973 9 K CB 0.558 33.073 32.500 0.024 0.000 0.957 9 K HN 0.558 nan 8.250 nan 0.000 0.474 10 I N 2.035 122.559 120.570 -0.076 0.000 2.512 10 I HA 0.135 4.312 4.170 0.011 0.000 0.247 10 I C 1.185 177.239 176.117 -0.105 0.000 1.094 10 I CA 0.743 62.011 61.300 -0.053 0.000 1.427 10 I CB 0.266 38.246 38.000 -0.033 0.000 1.149 10 I HN 0.882 nan 8.210 nan 0.000 0.438 11 G N 0.028 108.720 108.800 -0.179 0.000 2.323 11 G HA2 0.286 4.253 3.960 0.011 0.000 0.291 11 G HA3 0.286 4.253 3.960 0.011 0.000 0.291 11 G C -1.804 172.976 174.900 -0.200 0.000 1.278 11 G CA -0.702 44.300 45.100 -0.164 0.000 0.860 11 G HN 0.033 nan 8.290 nan 0.000 0.504 12 E N -0.456 119.650 120.200 -0.157 0.000 2.158 12 E HA 0.603 4.959 4.350 0.011 0.000 0.271 12 E C 0.607 177.116 176.600 -0.151 0.000 0.911 12 E CA 0.018 56.324 56.400 -0.156 0.000 0.767 12 E CB 1.881 31.513 29.700 -0.113 0.000 1.120 12 E HN 0.772 nan 8.360 nan 0.000 0.405 13 G N 0.781 109.469 108.800 -0.187 0.000 2.849 13 G HA2 0.096 4.063 3.960 0.011 0.000 0.174 13 G HA3 0.096 4.063 3.960 0.011 0.000 0.174 13 G C 0.734 175.556 174.900 -0.130 0.000 1.370 13 G CA -0.263 44.730 45.100 -0.179 0.000 1.040 13 G HN 0.472 nan 8.290 nan 0.000 0.582 14 T N -0.343 114.147 114.554 -0.107 0.000 2.746 14 T HA 0.014 4.370 4.350 0.011 0.000 0.267 14 T C 0.360 175.120 174.700 0.100 0.000 1.039 14 T CA 2.152 64.259 62.100 0.012 0.000 1.142 14 T CB -0.472 68.452 68.868 0.092 0.000 0.866 14 T HN 0.539 nan 8.240 nan 0.000 0.444 15 Y N -1.606 118.670 120.300 -0.040 0.000 2.644 15 Y HA 0.626 5.184 4.550 0.014 0.000 0.338 15 Y C 0.448 176.323 175.900 -0.042 0.000 1.119 15 Y CA -1.442 56.638 58.100 -0.034 0.000 1.060 15 Y CB 0.724 39.171 38.460 -0.021 0.000 1.294 15 Y HN 0.287 nan 8.280 nan 0.000 0.472 16 G N 0.191 108.999 108.800 0.014 0.000 2.633 16 G HA2 0.021 3.987 3.960 0.011 0.000 0.263 16 G HA3 0.021 3.987 3.960 0.011 0.000 0.263 16 G C -1.511 173.292 174.900 -0.162 0.000 1.310 16 G CA -0.081 44.971 45.100 -0.079 0.000 0.914 16 G HN 1.360 nan 8.290 nan 0.000 0.569 17 V N -0.921 118.887 119.914 -0.176 0.000 2.932 17 V HA 0.573 4.700 4.120 0.011 0.000 0.307 17 V C 0.020 175.926 176.094 -0.314 0.000 1.147 17 V CA -0.499 61.647 62.300 -0.257 0.000 0.951 17 V CB 2.118 33.782 31.823 -0.264 0.000 1.031 17 V HN 1.095 nan 8.190 nan 0.000 0.426 18 V N 4.500 124.180 119.914 -0.390 0.000 2.435 18 V HA 0.574 4.701 4.120 0.011 0.000 0.290 18 V C -1.160 174.700 176.094 -0.389 0.000 1.030 18 V CA -0.711 61.418 62.300 -0.286 0.000 0.881 18 V CB 1.375 33.066 31.823 -0.221 0.000 0.983 18 V HN 0.754 nan 8.190 nan 0.000 0.445 19 Y N 2.177 122.496 120.300 0.032 0.000 2.485 19 Y HA 0.511 5.068 4.550 0.011 0.000 0.345 19 Y C 0.262 176.213 175.900 0.084 0.000 0.998 19 Y CA -0.894 57.239 58.100 0.055 0.000 1.059 19 Y CB 1.800 40.298 38.460 0.063 0.000 1.234 19 Y HN 0.501 nan 8.280 nan 0.000 0.461 20 K N 1.942 122.494 120.400 0.253 0.000 2.218 20 K HA 0.795 5.122 4.320 0.011 0.000 0.276 20 K C -1.073 175.598 176.600 0.118 0.000 1.022 20 K CA -0.205 56.194 56.287 0.187 0.000 0.946 20 K CB 0.553 33.123 32.500 0.117 0.000 1.000 20 K HN 0.850 nan 8.250 nan 0.000 0.468 21 A N 3.773 126.638 122.820 0.074 0.000 2.604 21 A HA 0.451 4.777 4.320 0.011 0.000 0.295 21 A C -1.437 176.196 177.584 0.082 0.000 1.067 21 A CA -0.857 51.230 52.037 0.084 0.000 0.683 21 A CB 1.448 20.521 19.000 0.123 0.000 1.281 21 A HN 0.822 nan 8.150 nan 0.000 0.407 22 R N 0.819 121.367 120.500 0.080 0.000 2.668 22 R HA 0.391 4.737 4.340 0.011 0.000 0.279 22 R C -0.804 175.538 176.300 0.070 0.000 0.976 22 R CA -0.725 55.401 56.100 0.044 0.000 0.978 22 R CB 0.976 31.269 30.300 -0.013 0.000 1.133 22 R HN 0.763 nan 8.270 nan 0.000 0.484 23 N N 2.637 121.331 118.700 -0.010 0.000 2.437 23 N HA 0.043 4.790 4.740 0.011 0.000 0.243 23 N C 0.011 175.412 175.510 -0.180 0.000 1.041 23 N CA 0.152 53.080 53.050 -0.204 0.000 0.940 23 N CB 1.129 39.496 38.487 -0.199 0.000 1.133 23 N HN 0.551 nan 8.380 nan 0.000 0.506 24 K N 2.475 122.754 120.400 -0.202 0.000 2.173 24 K HA -0.119 4.208 4.320 0.011 0.000 0.207 24 K C 1.296 177.821 176.600 -0.124 0.000 1.046 24 K CA 1.375 57.581 56.287 -0.135 0.000 0.929 24 K CB 0.255 32.678 32.500 -0.128 0.000 0.720 24 K HN 0.536 nan 8.250 nan 0.000 0.453 25 L N -0.688 120.439 121.223 -0.160 0.000 2.269 25 L HA -0.036 4.310 4.340 0.011 0.000 0.200 25 L C 2.455 179.268 176.870 -0.095 0.000 1.069 25 L CA 1.131 55.898 54.840 -0.122 0.000 0.804 25 L CB -0.310 41.668 42.059 -0.135 0.000 0.987 25 L HN 0.250 nan 8.230 nan 0.000 0.468 26 T N -4.041 110.451 114.554 -0.103 0.000 3.057 26 T HA 0.219 4.576 4.350 0.011 0.000 0.254 26 T C 1.544 176.215 174.700 -0.047 0.000 1.094 26 T CA 0.635 62.695 62.100 -0.066 0.000 1.088 26 T CB 0.692 69.526 68.868 -0.058 0.000 0.934 26 T HN 0.442 nan 8.240 nan 0.000 0.497 27 G N 1.374 110.140 108.800 -0.056 0.000 2.253 27 G HA2 -0.307 3.660 3.960 0.011 0.000 0.251 27 G HA3 -0.307 3.660 3.960 0.011 0.000 0.251 27 G C -0.053 174.834 174.900 -0.022 0.000 0.998 27 G CA 0.298 45.375 45.100 -0.038 0.000 0.621 27 G HN 0.878 nan 8.290 nan 0.000 0.524 28 E N 0.379 120.573 120.200 -0.010 0.000 2.481 28 E HA 0.304 4.661 4.350 0.011 0.000 0.263 28 E C 0.098 176.714 176.600 0.027 0.000 0.992 28 E CA 0.019 56.431 56.400 0.020 0.000 0.938 28 E CB 0.492 30.218 29.700 0.043 0.000 0.933 28 E HN 0.197 nan 8.360 nan 0.000 0.453 29 V N 5.800 125.726 119.914 0.019 0.000 2.394 29 V HA 0.311 4.438 4.120 0.011 0.000 0.282 29 V C -0.108 176.036 176.094 0.084 0.000 1.031 29 V CA -0.388 61.892 62.300 -0.033 0.000 0.881 29 V CB 1.098 32.795 31.823 -0.210 0.000 0.982 29 V HN 0.542 nan 8.190 nan 0.000 0.451 30 V N 2.544 122.536 119.914 0.130 0.000 3.001 30 V HA 1.016 5.143 4.120 0.011 0.000 0.314 30 V C -0.085 176.167 176.094 0.263 0.000 1.099 30 V CA -1.057 61.379 62.300 0.226 0.000 0.989 30 V CB 1.903 33.859 31.823 0.221 0.000 1.040 30 V HN 0.938 nan 8.190 nan 0.000 0.434 31 A N 3.372 126.368 122.820 0.293 0.000 2.305 31 A HA 0.864 5.191 4.320 0.011 0.000 0.322 31 A C -0.613 177.110 177.584 0.231 0.000 1.187 31 A CA -0.663 51.523 52.037 0.248 0.000 0.825 31 A CB 0.682 19.763 19.000 0.136 0.000 1.164 31 A HN 0.963 nan 8.150 nan 0.000 0.498 32 L N 2.527 123.871 121.223 0.202 0.000 2.294 32 L HA 0.396 4.742 4.340 0.011 0.000 0.283 32 L C 0.249 177.255 176.870 0.226 0.000 1.015 32 L CA -0.362 54.612 54.840 0.223 0.000 0.831 32 L CB 1.589 43.772 42.059 0.207 0.000 1.217 32 L HN 0.734 nan 8.230 nan 0.000 0.420 33 K N 4.746 125.288 120.400 0.238 0.000 2.263 33 K HA 0.201 4.527 4.320 0.011 0.000 0.282 33 K C -0.400 176.247 176.600 0.079 0.000 1.089 33 K CA -0.437 55.904 56.287 0.091 0.000 0.907 33 K CB 0.682 33.239 32.500 0.095 0.000 1.148 33 K HN 0.372 nan 8.250 nan 0.000 0.470 34 K N 5.933 126.338 120.400 0.008 0.000 2.211 34 K HA 0.246 4.572 4.320 0.011 0.000 0.275 34 K C -0.888 175.640 176.600 -0.118 0.000 1.024 34 K CA -0.538 55.641 56.287 -0.179 0.000 0.887 34 K CB 0.617 33.046 32.500 -0.120 0.000 1.084 34 K HN 0.537 nan 8.250 nan 0.000 0.463 35 I N 4.813 125.317 120.570 -0.111 0.000 2.359 35 I HA 0.315 4.492 4.170 0.011 0.000 0.284 35 I C 0.256 176.353 176.117 -0.034 0.000 1.018 35 I CA -0.666 60.651 61.300 0.029 0.000 1.173 35 I CB 1.301 39.406 38.000 0.175 0.000 1.326 35 I HN 0.428 nan 8.210 nan 0.000 0.462 36 R N 6.637 127.126 120.500 -0.017 0.000 2.390 36 R HA 0.625 4.971 4.340 0.011 0.000 0.291 36 R C -1.198 175.104 176.300 0.004 0.000 1.070 36 R CA -0.325 55.761 56.100 -0.022 0.000 1.014 36 R CB 0.702 30.999 30.300 -0.004 0.000 1.007 36 R HN 0.602 nan 8.270 nan 0.000 0.466 37 L N 4.020 125.246 121.223 0.006 0.000 2.362 37 L HA 0.315 4.662 4.340 0.011 0.000 0.275 37 L C 0.381 177.262 176.870 0.017 0.000 0.998 37 L CA -0.664 54.186 54.840 0.017 0.000 0.820 37 L CB 1.831 43.907 42.059 0.028 0.000 1.270 37 L HN 0.826 nan 8.230 nan 0.000 0.415 38 D N 0.362 120.773 120.400 0.017 0.000 3.507 38 D HA -0.302 4.344 4.640 0.011 0.000 0.208 38 D C 1.218 177.527 176.300 0.016 0.000 1.223 38 D CA 2.096 56.105 54.000 0.016 0.000 2.248 38 D CB -0.454 40.355 40.800 0.016 0.000 1.247 38 D HN 0.893 nan 8.370 nan 0.000 0.475 39 T N 0.024 114.589 114.554 0.018 0.000 13.359 39 T HA -0.414 3.942 4.350 0.011 0.000 0.419 39 T C 1.104 175.813 174.700 0.016 0.000 1.441 39 T CA 3.523 65.635 62.100 0.019 0.000 2.357 39 T CB -1.728 67.150 68.868 0.016 0.000 2.803 39 T HN 0.487 nan 8.240 nan 0.000 0.589 40 E N 2.197 122.404 120.200 0.012 0.000 2.516 40 E HA -0.045 4.311 4.350 0.011 0.000 0.206 40 E C 1.675 178.281 176.600 0.009 0.000 1.107 40 E CA 1.030 57.437 56.400 0.010 0.000 0.903 40 E CB -0.328 29.377 29.700 0.009 0.000 0.838 40 E HN 0.845 nan 8.360 nan 0.000 0.574 41 T N 0.009 114.569 114.554 0.009 0.000 5.537 41 T HA -0.163 4.194 4.350 0.011 0.000 0.206 41 T C 1.246 175.948 174.700 0.004 0.000 0.986 41 T CA 0.529 62.632 62.100 0.006 0.000 1.488 41 T CB -0.016 68.855 68.868 0.005 0.000 0.945 41 T HN -0.014 nan 8.240 nan 0.000 0.268 42 E N 1.382 121.582 120.200 -0.000 0.000 2.685 42 E HA 0.369 4.725 4.350 0.011 0.000 0.208 42 E C 0.983 177.581 176.600 -0.003 0.000 0.996 42 E CA 0.399 56.797 56.400 -0.003 0.000 1.054 42 E CB 0.160 29.856 29.700 -0.007 0.000 1.075 42 E HN 0.826 nan 8.360 nan 0.000 0.460 43 G N 0.501 109.303 108.800 0.003 0.000 2.512 43 G HA2 -0.308 3.658 3.960 0.011 0.000 0.254 43 G HA3 -0.308 3.658 3.960 0.011 0.000 0.254 43 G C -0.068 174.832 174.900 0.000 0.000 1.199 43 G CA -0.197 44.909 45.100 0.009 0.000 0.941 43 G HN 0.111 nan 8.290 nan 0.000 0.569 44 V N 3.518 123.428 119.914 -0.006 0.000 2.488 44 V HA 0.432 4.559 4.120 0.011 0.000 0.277 44 V C -1.334 174.713 176.094 -0.080 0.000 1.046 44 V CA -0.482 61.794 62.300 -0.040 0.000 0.986 44 V CB 1.041 32.832 31.823 -0.053 0.000 0.989 44 V HN 0.639 nan 8.190 nan 0.000 0.475 45 P HA 0.110 nan 4.420 nan 0.000 0.268 45 P C 0.924 178.112 177.300 -0.187 0.000 1.205 45 P CA -0.087 62.917 63.100 -0.159 0.000 0.771 45 P CB 0.587 32.146 31.700 -0.235 0.000 0.858 46 S N 0.828 116.448 115.700 -0.133 0.000 2.400 46 S HA -0.211 4.266 4.470 0.011 0.000 0.232 46 S C 1.682 176.190 174.600 -0.154 0.000 1.025 46 S CA 1.884 60.016 58.200 -0.112 0.000 0.993 46 S CB -1.796 61.367 63.200 -0.062 0.000 0.808 46 S HN 0.638 nan 8.310 nan 0.000 0.478 47 T N 0.807 115.222 114.554 -0.232 0.000 2.746 47 T HA 0.086 4.443 4.350 0.011 0.000 0.267 47 T C 2.012 176.456 174.700 -0.427 0.000 1.039 47 T CA 1.144 63.079 62.100 -0.275 0.000 1.142 47 T CB -0.897 67.815 68.868 -0.260 0.000 0.866 47 T HN 0.569 nan 8.240 nan 0.000 0.444 48 A N 1.410 123.779 122.820 -0.752 0.000 1.872 48 A HA 0.188 4.515 4.320 0.011 0.000 0.214 48 A C 2.396 179.876 177.584 -0.174 0.000 1.187 48 A CA 1.075 52.800 52.037 -0.520 0.000 0.614 48 A CB -0.858 17.836 19.000 -0.510 0.000 0.826 48 A HN 0.522 nan 8.150 nan 0.000 0.442 49 I N -0.682 119.786 120.570 -0.170 0.000 2.118 49 I HA -0.334 3.842 4.170 0.011 0.000 0.241 49 I C 2.843 178.927 176.117 -0.056 0.000 1.070 49 I CA 1.770 63.011 61.300 -0.099 0.000 1.327 49 I CB -0.263 37.685 38.000 -0.088 0.000 1.034 49 I HN 0.287 nan 8.210 nan 0.000 0.405 50 R N 0.130 120.601 120.500 -0.047 0.000 2.066 50 R HA -0.215 4.132 4.340 0.011 0.000 0.232 50 R C 2.289 178.617 176.300 0.046 0.000 1.131 50 R CA 1.759 57.858 56.100 -0.001 0.000 0.955 50 R CB -0.329 29.974 30.300 0.005 0.000 0.851 50 R HN 0.400 nan 8.270 nan 0.000 0.432 51 E N 0.800 121.051 120.200 0.085 0.000 2.077 51 E HA -0.192 4.164 4.350 0.011 0.000 0.193 51 E C 1.825 178.480 176.600 0.092 0.000 0.989 51 E CA 1.264 57.768 56.400 0.174 0.000 0.800 51 E CB -0.014 29.881 29.700 0.324 0.000 0.746 51 E HN 0.280 nan 8.360 nan 0.000 0.452 52 I N 0.962 121.562 120.570 0.050 0.000 2.202 52 I HA -0.251 3.925 4.170 0.011 0.000 0.242 52 I C 2.641 178.736 176.117 -0.036 0.000 1.091 52 I CA 1.290 62.586 61.300 -0.007 0.000 1.368 52 I CB -0.311 37.670 38.000 -0.032 0.000 1.058 52 I HN 0.179 nan 8.210 nan 0.000 0.410 53 S N 1.353 117.036 115.700 -0.029 0.000 2.368 53 S HA -0.097 4.380 4.470 0.011 0.000 0.224 53 S C 2.003 176.583 174.600 -0.034 0.000 1.029 53 S CA 0.930 59.111 58.200 -0.032 0.000 0.988 53 S CB -0.901 62.284 63.200 -0.026 0.000 0.838 53 S HN 0.365 nan 8.310 nan 0.000 0.462 54 L N 0.104 121.314 121.223 -0.022 0.000 2.056 54 L HA 0.002 4.348 4.340 0.011 0.000 0.207 54 L C 2.462 179.263 176.870 -0.115 0.000 1.078 54 L CA 0.690 55.511 54.840 -0.032 0.000 0.749 54 L CB -0.602 41.478 42.059 0.034 0.000 0.901 54 L HN 0.268 nan 8.230 nan 0.000 0.433 55 L N -0.021 121.110 121.223 -0.152 0.000 2.201 55 L HA -0.149 4.197 4.340 0.011 0.000 0.212 55 L C 2.453 179.224 176.870 -0.166 0.000 1.105 55 L CA 1.571 56.270 54.840 -0.234 0.000 0.775 55 L CB -0.739 41.206 42.059 -0.190 0.000 0.913 55 L HN 0.142 nan 8.230 nan 0.000 0.440 56 K N -0.563 119.767 120.400 -0.116 0.000 2.097 56 K HA -0.173 4.154 4.320 0.011 0.000 0.206 56 K C 1.873 178.429 176.600 -0.073 0.000 1.049 56 K CA 1.428 57.660 56.287 -0.092 0.000 0.933 56 K CB 0.002 32.461 32.500 -0.069 0.000 0.717 56 K HN 0.454 nan 8.250 nan 0.000 0.442 57 E N 0.496 120.657 120.200 -0.065 0.000 2.107 57 E HA -0.079 4.277 4.350 0.011 0.000 0.191 57 E C 0.272 176.841 176.600 -0.051 0.000 0.982 57 E CA 0.474 56.849 56.400 -0.043 0.000 0.809 57 E CB 0.068 29.753 29.700 -0.026 0.000 0.756 57 E HN 0.202 nan 8.360 nan 0.000 0.459 58 L N 2.953 124.123 121.223 -0.089 0.000 2.387 58 L HA 0.153 4.500 4.340 0.011 0.000 0.267 58 L C -0.756 176.013 176.870 -0.170 0.000 1.197 58 L CA -0.201 54.593 54.840 -0.077 0.000 1.070 58 L CB -0.443 41.522 42.059 -0.158 0.000 1.349 58 L HN -0.012 nan 8.230 nan 0.000 0.422 59 N N 1.694 120.304 118.700 -0.149 0.000 2.527 59 N HA 0.385 5.131 4.740 0.011 0.000 0.236 59 N C -0.688 174.598 175.510 -0.372 0.000 0.999 59 N CA -0.604 52.330 53.050 -0.194 0.000 0.935 59 N CB 0.732 39.163 38.487 -0.092 0.000 1.132 59 N HN 0.403 nan 8.380 nan 0.000 0.511 60 H N 1.306 120.030 119.070 -0.577 0.000 2.974 60 H HA 0.289 4.852 4.556 0.011 0.000 0.366 60 H C -2.154 172.951 175.328 -0.371 0.000 1.155 60 H CA -1.809 53.815 56.048 -0.706 0.000 1.186 60 H CB 1.956 30.903 29.762 -1.359 0.000 1.799 60 H HN 0.170 nan 8.280 nan 0.000 0.541 61 P HA -0.104 nan 4.420 nan 0.000 0.223 61 P C -0.336 176.771 177.300 -0.322 0.000 1.144 61 P CA 1.153 63.950 63.100 -0.504 0.000 0.783 61 P CB 0.256 31.668 31.700 -0.480 0.000 0.771 62 N N -0.806 117.753 118.700 -0.234 0.000 2.328 62 N HA 0.274 5.021 4.740 0.011 0.000 0.247 62 N C -0.168 175.396 175.510 0.091 0.000 1.165 62 N CA -0.096 52.970 53.050 0.028 0.000 0.873 62 N CB 0.291 38.833 38.487 0.091 0.000 1.125 62 N HN 0.140 nan 8.380 nan 0.000 0.513 63 I N 0.240 120.834 120.570 0.039 0.000 2.498 63 I HA 0.225 4.402 4.170 0.011 0.000 0.290 63 I C -0.171 175.949 176.117 0.006 0.000 1.032 63 I CA -1.193 60.132 61.300 0.041 0.000 1.073 63 I CB 2.278 40.261 38.000 -0.029 0.000 1.251 63 I HN -0.181 nan 8.210 nan 0.000 0.426 64 V N 6.922 126.876 119.914 0.068 0.000 2.694 64 V HA -0.031 4.096 4.120 0.011 0.000 0.306 64 V C 0.397 176.551 176.094 0.098 0.000 1.054 64 V CA 0.494 62.846 62.300 0.087 0.000 1.161 64 V CB 0.736 32.634 31.823 0.125 0.000 0.916 64 V HN 0.662 nan 8.190 nan 0.000 0.490 65 K N 5.350 125.799 120.400 0.082 0.000 2.234 65 K HA 0.345 4.672 4.320 0.011 0.000 0.282 65 K C -0.756 175.829 176.600 -0.024 0.000 1.039 65 K CA -0.787 55.503 56.287 0.006 0.000 0.928 65 K CB 1.110 33.597 32.500 -0.021 0.000 1.039 65 K HN 0.595 nan 8.250 nan 0.000 0.470 66 L N 6.788 127.904 121.223 -0.178 0.000 2.268 66 L HA 0.173 4.520 4.340 0.011 0.000 0.289 66 L C 0.336 177.045 176.870 -0.268 0.000 1.064 66 L CA 0.301 54.880 54.840 -0.435 0.000 0.824 66 L CB 0.490 42.267 42.059 -0.470 0.000 1.202 66 L HN 0.807 nan 8.230 nan 0.000 0.433 67 L N 2.705 123.789 121.223 -0.232 0.000 2.127 67 L HA 0.249 4.595 4.340 0.011 0.000 0.203 67 L C 0.252 177.073 176.870 -0.083 0.000 1.080 67 L CA 0.596 55.374 54.840 -0.102 0.000 0.768 67 L CB -0.094 41.950 42.059 -0.025 0.000 0.924 67 L HN 0.622 nan 8.230 nan 0.000 0.444 68 D N -2.265 118.066 120.400 -0.115 0.000 2.623 68 D HA 0.398 5.045 4.640 0.011 0.000 0.241 68 D C -1.499 174.748 176.300 -0.090 0.000 1.241 68 D CA -0.241 53.721 54.000 -0.063 0.000 0.788 68 D CB 2.727 43.536 40.800 0.016 0.000 1.413 68 D HN -0.368 nan 8.370 nan 0.000 0.429 69 V N 2.439 122.329 119.914 -0.039 0.000 2.483 69 V HA 0.523 4.650 4.120 0.011 0.000 0.297 69 V C -0.257 175.869 176.094 0.052 0.000 1.027 69 V CA -0.547 61.747 62.300 -0.011 0.000 0.855 69 V CB 1.559 33.362 31.823 -0.034 0.000 0.995 69 V HN 0.421 nan 8.190 nan 0.000 0.424 70 I N 4.789 125.419 120.570 0.100 0.000 2.354 70 I HA 0.389 4.566 4.170 0.011 0.000 0.286 70 I C -0.105 176.149 176.117 0.228 0.000 1.007 70 I CA -0.137 61.249 61.300 0.143 0.000 1.167 70 I CB 0.877 38.943 38.000 0.110 0.000 1.320 70 I HN 0.626 nan 8.210 nan 0.000 0.458 71 H N 5.905 125.021 119.070 0.077 0.000 2.541 71 H HA 0.530 5.092 4.556 0.011 0.000 0.316 71 H C -0.870 174.497 175.328 0.065 0.000 1.043 71 H CA -0.457 55.631 56.048 0.067 0.000 1.232 71 H CB 0.938 30.724 29.762 0.040 0.000 1.406 71 H HN 0.560 nan 8.280 nan 0.000 0.469 72 T N 3.205 117.801 114.554 0.070 0.000 2.883 72 T HA 0.009 4.366 4.350 0.011 0.000 0.284 72 T C 1.185 175.811 174.700 -0.123 0.000 1.041 72 T CA -0.912 61.161 62.100 -0.044 0.000 1.007 72 T CB 1.959 70.863 68.868 0.060 0.000 1.220 72 T HN 0.670 nan 8.240 nan 0.000 0.552 73 E N 0.980 121.127 120.200 -0.088 0.000 2.072 73 E HA -0.145 4.212 4.350 0.011 0.000 0.190 73 E C 1.376 177.976 176.600 -0.000 0.000 0.982 73 E CA 1.542 57.906 56.400 -0.060 0.000 0.803 73 E CB -0.120 29.554 29.700 -0.043 0.000 0.755 73 E HN 0.609 nan 8.360 nan 0.000 0.453 74 N N 0.095 118.805 118.700 0.018 0.000 2.395 74 N HA 0.017 4.764 4.740 0.011 0.000 0.175 74 N C 0.100 175.636 175.510 0.042 0.000 1.029 74 N CA 0.418 53.487 53.050 0.032 0.000 0.897 74 N CB 0.172 38.679 38.487 0.034 0.000 0.991 74 N HN -0.143 nan 8.380 nan 0.000 0.441 75 K N -0.678 119.762 120.400 0.065 0.000 2.502 75 K HA 0.525 4.852 4.320 0.011 0.000 0.257 75 K C -2.196 174.456 176.600 0.088 0.000 0.938 75 K CA -0.679 55.631 56.287 0.039 0.000 0.819 75 K CB 2.042 34.573 32.500 0.052 0.000 1.333 75 K HN 0.054 nan 8.250 nan 0.000 0.434 76 L N 4.000 125.218 121.223 -0.008 0.000 2.342 76 L HA 0.514 4.860 4.340 0.011 0.000 0.276 76 L C -1.848 174.978 176.870 -0.073 0.000 0.997 76 L CA -0.237 54.643 54.840 0.066 0.000 0.838 76 L CB 0.678 42.788 42.059 0.083 0.000 1.224 76 L HN 0.602 nan 8.230 nan 0.000 0.416 77 Y N 5.013 125.355 120.300 0.069 0.000 2.342 77 Y HA 0.582 5.139 4.550 0.012 0.000 0.334 77 Y C -0.252 175.658 175.900 0.017 0.000 1.067 77 Y CA -0.626 57.496 58.100 0.035 0.000 1.128 77 Y CB 1.624 40.066 38.460 -0.031 0.000 1.200 77 Y HN 0.357 nan 8.280 nan 0.000 0.464 78 L N 4.494 125.833 121.223 0.192 0.000 2.296 78 L HA 0.498 4.845 4.340 0.011 0.000 0.286 78 L C -0.889 176.026 176.870 0.076 0.000 1.023 78 L CA -1.123 53.772 54.840 0.091 0.000 0.812 78 L CB 1.280 43.464 42.059 0.208 0.000 1.223 78 L HN 0.330 nan 8.230 nan 0.000 0.421 79 V N 3.693 123.539 119.914 -0.114 0.000 2.348 79 V HA 0.360 4.486 4.120 0.011 0.000 0.270 79 V C -0.211 175.795 176.094 -0.146 0.000 1.037 79 V CA -0.179 62.066 62.300 -0.091 0.000 0.872 79 V CB 0.532 32.288 31.823 -0.112 0.000 1.002 79 V HN 0.389 nan 8.190 nan 0.000 0.464 80 F N 2.174 122.129 119.950 0.008 0.000 2.556 80 F HA 0.469 5.002 4.527 0.010 0.000 0.327 80 F C 0.776 176.602 175.800 0.042 0.000 1.059 80 F CA -1.112 56.897 58.000 0.015 0.000 0.953 80 F CB 1.422 40.422 39.000 0.000 0.000 1.227 80 F HN 0.618 nan 8.300 nan 0.000 0.478 81 E N 1.345 121.686 120.200 0.235 0.000 2.415 81 E HA 0.050 4.407 4.350 0.011 0.000 0.263 81 E C -0.846 175.855 176.600 0.168 0.000 0.995 81 E CA -0.315 56.186 56.400 0.168 0.000 0.915 81 E CB 0.490 30.250 29.700 0.101 0.000 0.951 81 E HN 0.465 nan 8.360 nan 0.000 0.449 82 F N 3.608 123.569 119.950 0.018 0.000 2.471 82 F HA 0.315 4.848 4.527 0.011 0.000 0.353 82 F C -0.902 174.822 175.800 -0.126 0.000 1.113 82 F CA -0.100 57.865 58.000 -0.058 0.000 1.262 82 F CB 0.456 39.401 39.000 -0.092 0.000 1.146 82 F HN 0.440 nan 8.300 nan 0.000 0.578 83 L N 5.564 126.108 121.223 -1.131 0.000 2.371 83 L HA 0.307 4.654 4.340 0.011 0.000 0.262 83 L C 0.851 176.969 176.870 -1.252 0.000 1.006 83 L CA -0.639 53.689 54.840 -0.854 0.000 0.818 83 L CB 1.980 43.799 42.059 -0.400 0.000 1.354 83 L HN 0.617 nan 8.230 nan 0.000 0.415 84 H N 0.536 119.355 119.070 -0.419 0.000 2.403 84 H HA 0.051 4.614 4.556 0.011 0.000 0.298 84 H C -0.130 175.132 175.328 -0.110 0.000 1.059 84 H CA 1.022 56.992 56.048 -0.131 0.000 1.363 84 H CB 0.647 30.443 29.762 0.056 0.000 1.410 84 H HN 0.634 nan 8.280 nan 0.000 0.528 85 Q N 0.624 120.401 119.800 -0.037 0.000 2.782 85 Q HA 0.184 4.531 4.340 0.011 0.000 0.308 85 Q C -1.732 174.219 176.000 -0.082 0.000 0.883 85 Q CA -1.025 54.755 55.803 -0.040 0.000 0.755 85 Q CB 1.836 30.613 28.738 0.064 0.000 1.454 85 Q HN 0.125 nan 8.270 nan 0.000 0.452 86 D N 0.550 120.920 120.400 -0.049 0.000 2.268 86 D HA 0.161 4.808 4.640 0.011 0.000 0.249 86 D C 0.555 176.862 176.300 0.011 0.000 1.008 86 D CA -0.646 53.316 54.000 -0.062 0.000 0.939 86 D CB 1.997 42.754 40.800 -0.072 0.000 1.170 86 D HN 0.508 nan 8.370 nan 0.000 0.468 87 L N 1.439 122.653 121.223 -0.015 0.000 2.083 87 L HA -0.173 4.174 4.340 0.011 0.000 0.209 87 L C 2.319 179.283 176.870 0.157 0.000 1.083 87 L CA 1.922 56.811 54.840 0.081 0.000 0.752 87 L CB -0.966 41.093 42.059 0.001 0.000 0.899 87 L HN 0.511 nan 8.230 nan 0.000 0.433 88 K N 0.334 120.783 120.400 0.082 0.000 2.032 88 K HA -0.264 4.063 4.320 0.011 0.000 0.209 88 K C 2.267 178.923 176.600 0.093 0.000 1.048 88 K CA 2.166 58.506 56.287 0.089 0.000 0.927 88 K CB -0.384 32.151 32.500 0.058 0.000 0.712 88 K HN 0.363 nan 8.250 nan 0.000 0.441 89 K N -0.967 119.486 120.400 0.088 0.000 2.097 89 K HA -0.147 4.180 4.320 0.011 0.000 0.205 89 K C 2.069 178.740 176.600 0.118 0.000 1.050 89 K CA 1.362 57.700 56.287 0.084 0.000 0.938 89 K CB -0.349 32.194 32.500 0.072 0.000 0.718 89 K HN 0.205 nan 8.250 nan 0.000 0.442 90 F N 1.468 121.435 119.950 0.029 0.000 2.102 90 F HA -0.124 4.410 4.527 0.011 0.000 0.298 90 F C 1.969 177.802 175.800 0.055 0.000 1.105 90 F CA 1.574 59.603 58.000 0.048 0.000 1.239 90 F CB -0.146 38.902 39.000 0.079 0.000 0.991 90 F HN -0.021 nan 8.300 nan 0.000 0.474 91 M N -0.074 119.540 119.600 0.024 0.000 2.279 91 M HA -0.197 4.290 4.480 0.011 0.000 0.264 91 M C 1.218 177.453 176.300 -0.110 0.000 1.062 91 M CA 1.531 56.791 55.300 -0.067 0.000 1.099 91 M CB -0.447 32.200 32.600 0.079 0.000 1.394 91 M HN 0.052 nan 8.290 nan 0.000 0.426 92 D N 0.123 120.486 120.400 -0.062 0.000 2.277 92 D HA 0.030 4.677 4.640 0.011 0.000 0.208 92 D C 1.793 178.037 176.300 -0.092 0.000 0.962 92 D CA 0.889 54.858 54.000 -0.052 0.000 0.865 92 D CB 0.038 40.834 40.800 -0.006 0.000 0.939 92 D HN 0.301 nan 8.370 nan 0.000 0.510 93 A N 0.107 122.837 122.820 -0.151 0.000 2.072 93 A HA 0.019 4.345 4.320 0.011 0.000 0.216 93 A C 1.719 179.153 177.584 -0.250 0.000 1.156 93 A CA 0.437 52.371 52.037 -0.172 0.000 0.701 93 A CB 0.115 19.023 19.000 -0.154 0.000 0.816 93 A HN 0.081 nan 8.150 nan 0.000 0.458 94 S N 0.363 115.852 115.700 -0.351 0.000 2.677 94 S HA 0.454 4.930 4.470 0.011 0.000 0.246 94 S C 1.426 175.929 174.600 -0.163 0.000 1.005 94 S CA 0.273 58.288 58.200 -0.307 0.000 1.062 94 S CB 0.263 63.209 63.200 -0.424 0.000 0.778 94 S HN 0.654 nan 8.310 nan 0.000 0.461 95 A N 1.759 124.505 122.820 -0.124 0.000 1.854 95 A HA 0.105 4.431 4.320 0.011 0.000 0.214 95 A C 1.907 179.454 177.584 -0.062 0.000 1.192 95 A CA 0.859 52.850 52.037 -0.077 0.000 0.611 95 A CB -0.512 18.452 19.000 -0.059 0.000 0.832 95 A HN 0.527 nan 8.150 nan 0.000 0.442 96 L N -0.292 120.894 121.223 -0.062 0.000 2.049 96 L HA -0.116 4.231 4.340 0.011 0.000 0.203 96 L C 2.997 179.843 176.870 -0.041 0.000 1.074 96 L CA 1.993 56.806 54.840 -0.046 0.000 0.749 96 L CB -0.512 41.522 42.059 -0.041 0.000 0.907 96 L HN 0.648 nan 8.230 nan 0.000 0.439 97 T N -1.887 112.635 114.554 -0.054 0.000 2.639 97 T HA 0.176 4.533 4.350 0.011 0.000 0.261 97 T C 1.003 175.698 174.700 -0.008 0.000 1.053 97 T CA 0.542 62.623 62.100 -0.032 0.000 1.158 97 T CB -0.750 68.088 68.868 -0.051 0.000 0.863 97 T HN 0.563 nan 8.240 nan 0.000 0.413 98 G N 0.795 109.579 108.800 -0.027 0.000 2.617 98 G HA2 0.074 4.040 3.960 0.011 0.000 0.686 98 G HA3 0.074 4.040 3.960 0.011 0.000 0.686 98 G C -0.828 174.114 174.900 0.070 0.000 1.214 98 G CA -0.700 44.404 45.100 0.006 0.000 0.796 98 G HN 0.690 nan 8.290 nan 0.000 0.654 99 I N 2.079 122.703 120.570 0.091 0.000 2.371 99 I HA 0.275 4.451 4.170 0.011 0.000 0.290 99 I C -1.705 174.485 176.117 0.122 0.000 1.028 99 I CA -1.799 59.612 61.300 0.186 0.000 1.345 99 I CB 1.234 39.382 38.000 0.246 0.000 1.407 99 I HN 0.209 nan 8.210 nan 0.000 0.501 100 P HA 0.050 nan 4.420 nan 0.000 0.268 100 P C 0.980 178.286 177.300 0.010 0.000 1.205 100 P CA -0.241 62.858 63.100 -0.002 0.000 0.771 100 P CB 0.910 32.544 31.700 -0.109 0.000 0.858 101 L N 4.520 125.756 121.223 0.022 0.000 2.021 101 L HA -0.188 4.159 4.340 0.011 0.000 0.215 101 L C -0.716 176.149 176.870 -0.008 0.000 1.074 101 L CA 2.551 57.419 54.840 0.046 0.000 0.760 101 L CB -1.465 40.617 42.059 0.038 0.000 0.889 101 L HN 0.420 nan 8.230 nan 0.000 0.433 102 P HA -0.212 nan 4.420 nan 0.000 0.215 102 P C 1.631 178.859 177.300 -0.119 0.000 1.153 102 P CA 1.205 64.243 63.100 -0.104 0.000 0.853 102 P CB -0.006 31.627 31.700 -0.111 0.000 0.788 103 L N -1.005 120.126 121.223 -0.153 0.000 2.093 103 L HA -0.076 4.271 4.340 0.011 0.000 0.208 103 L C 2.158 178.856 176.870 -0.286 0.000 1.085 103 L CA 1.526 56.185 54.840 -0.302 0.000 0.755 103 L CB -1.111 40.759 42.059 -0.315 0.000 0.904 103 L HN -0.125 nan 8.230 nan 0.000 0.435 104 I N -0.465 120.091 120.570 -0.024 0.000 2.127 104 I HA -0.354 3.822 4.170 0.011 0.000 0.241 104 I C 2.558 178.789 176.117 0.189 0.000 1.075 104 I CA 1.691 63.087 61.300 0.159 0.000 1.334 104 I CB -0.405 37.757 38.000 0.270 0.000 1.040 104 I HN 0.280 nan 8.210 nan 0.000 0.405 105 K N 0.480 120.962 120.400 0.137 0.000 2.057 105 K HA -0.223 4.104 4.320 0.011 0.000 0.207 105 K C 2.374 179.105 176.600 0.218 0.000 1.049 105 K CA 1.817 58.200 56.287 0.160 0.000 0.931 105 K CB -0.123 32.291 32.500 -0.143 0.000 0.714 105 K HN 0.177 nan 8.250 nan 0.000 0.440 106 S N -0.485 115.255 115.700 0.066 0.000 2.368 106 S HA -0.162 4.315 4.470 0.011 0.000 0.225 106 S C 1.902 176.646 174.600 0.240 0.000 1.030 106 S CA 1.025 59.277 58.200 0.086 0.000 0.999 106 S CB -0.349 62.815 63.200 -0.060 0.000 0.844 106 S HN 0.387 nan 8.310 nan 0.000 0.459 107 Y N 0.988 121.350 120.300 0.103 0.000 2.314 107 Y HA 0.132 4.689 4.550 0.012 0.000 0.293 107 Y C 2.194 178.143 175.900 0.081 0.000 1.129 107 Y CA 0.436 58.579 58.100 0.072 0.000 1.201 107 Y CB -1.008 37.492 38.460 0.067 0.000 0.999 107 Y HN 0.353 nan 8.280 nan 0.000 0.541 108 L N -1.395 120.008 121.223 0.300 0.000 2.179 108 L HA -0.082 4.264 4.340 0.011 0.000 0.208 108 L C 2.127 179.102 176.870 0.176 0.000 1.096 108 L CA 1.197 56.154 54.840 0.196 0.000 0.779 108 L CB -0.851 41.248 42.059 0.068 0.000 0.922 108 L HN 0.037 nan 8.230 nan 0.000 0.443 109 F N 0.623 120.553 119.950 -0.033 0.000 2.075 109 F HA -0.238 4.296 4.527 0.012 0.000 0.297 109 F C 2.481 178.160 175.800 -0.203 0.000 1.113 109 F CA 2.106 59.841 58.000 -0.442 0.000 1.218 109 F CB -0.492 38.191 39.000 -0.528 0.000 0.984 109 F HN 0.210 nan 8.300 nan 0.000 0.472 110 Q N -0.018 119.771 119.800 -0.019 0.000 2.084 110 Q HA -0.201 4.145 4.340 0.011 0.000 0.202 110 Q C 2.361 178.323 176.000 -0.062 0.000 0.978 110 Q CA 1.895 57.666 55.803 -0.053 0.000 0.844 110 Q CB -0.398 28.374 28.738 0.057 0.000 0.898 110 Q HN 0.458 nan 8.270 nan 0.000 0.426 111 L N 0.210 121.413 121.223 -0.032 0.000 2.046 111 L HA -0.215 4.131 4.340 0.011 0.000 0.208 111 L C 2.274 179.100 176.870 -0.072 0.000 1.077 111 L CA 0.964 55.775 54.840 -0.049 0.000 0.747 111 L CB -0.364 41.677 42.059 -0.030 0.000 0.896 111 L HN 0.243 nan 8.230 nan 0.000 0.432 112 L N -0.947 120.218 121.223 -0.097 0.000 2.093 112 L HA -0.209 4.138 4.340 0.011 0.000 0.208 112 L C 2.716 179.494 176.870 -0.153 0.000 1.085 112 L CA 1.137 55.913 54.840 -0.106 0.000 0.755 112 L CB -0.427 41.564 42.059 -0.113 0.000 0.904 112 L HN 0.317 nan 8.230 nan 0.000 0.435 113 Q N -0.386 119.282 119.800 -0.221 0.000 2.050 113 Q HA -0.154 4.192 4.340 0.011 0.000 0.202 113 Q C 2.346 178.244 176.000 -0.169 0.000 0.980 113 Q CA 1.503 57.205 55.803 -0.167 0.000 0.840 113 Q CB -0.471 28.199 28.738 -0.114 0.000 0.898 113 Q HN 0.612 nan 8.270 nan 0.000 0.424 114 G N 1.134 109.879 108.800 -0.092 0.000 2.440 114 G HA2 -0.257 3.710 3.960 0.011 0.000 0.218 114 G HA3 -0.257 3.710 3.960 0.011 0.000 0.218 114 G C 1.374 176.197 174.900 -0.128 0.000 1.154 114 G CA 0.652 45.660 45.100 -0.154 0.000 0.767 114 G HN 0.214 nan 8.290 nan 0.000 0.552 115 L N 1.256 122.408 121.223 -0.118 0.000 2.072 115 L HA 0.271 4.617 4.340 0.011 0.000 0.205 115 L C 3.065 179.778 176.870 -0.261 0.000 1.079 115 L CA 1.946 56.668 54.840 -0.196 0.000 0.752 115 L CB -0.794 41.174 42.059 -0.151 0.000 0.906 115 L HN 0.232 nan 8.230 nan 0.000 0.436 116 A N -1.052 121.714 122.820 -0.090 0.000 1.933 116 A HA -0.272 4.054 4.320 0.011 0.000 0.218 116 A C 2.302 179.911 177.584 0.041 0.000 1.175 116 A CA 1.838 53.887 52.037 0.020 0.000 0.628 116 A CB -1.174 17.838 19.000 0.020 0.000 0.814 116 A HN 0.520 nan 8.150 nan 0.000 0.444 117 F N 0.350 120.203 119.950 -0.162 0.000 2.095 117 F HA -0.277 4.257 4.527 0.011 0.000 0.298 117 F C 2.556 178.420 175.800 0.107 0.000 1.104 117 F CA 1.860 59.803 58.000 -0.095 0.000 1.232 117 F CB -0.528 38.188 39.000 -0.474 0.000 0.987 117 F HN 0.319 nan 8.300 nan 0.000 0.475 118 C N 0.273 119.713 119.300 0.234 0.000 2.388 118 C HA -0.258 4.209 4.460 0.011 0.000 0.277 118 C C 2.757 177.907 174.990 0.267 0.000 1.210 118 C CA 1.445 60.607 59.018 0.240 0.000 1.743 118 C CB -1.591 26.237 27.740 0.147 0.000 2.047 118 C HN 0.532 nan 8.230 nan 0.000 0.458 119 H N 0.872 120.090 119.070 0.248 0.000 2.387 119 H HA -0.072 4.490 4.556 0.011 0.000 0.299 119 H C 2.321 177.736 175.328 0.145 0.000 1.099 119 H CA 1.739 57.952 56.048 0.275 0.000 1.315 119 H CB -0.860 29.031 29.762 0.215 0.000 1.380 119 H HN 0.450 nan 8.280 nan 0.000 0.513 120 S N 0.385 116.150 115.700 0.108 0.000 2.595 120 S HA -0.069 4.407 4.470 0.011 0.000 0.235 120 S C 0.302 174.570 174.600 -0.553 0.000 0.974 120 S CA 0.540 58.617 58.200 -0.206 0.000 0.942 120 S CB -0.226 62.765 63.200 -0.349 0.000 0.766 120 S HN 0.597 nan 8.310 nan 0.000 0.536 121 H N 0.228 119.215 119.070 -0.139 0.000 2.637 121 H HA 0.290 4.852 4.556 0.010 0.000 0.245 121 H C 0.204 175.438 175.328 -0.157 0.000 1.190 121 H CA -0.688 55.263 56.048 -0.163 0.000 0.934 121 H CB 0.107 29.769 29.762 -0.167 0.000 1.950 121 H HN 0.250 nan 8.280 nan 0.000 0.614 122 R N -1.166 119.210 120.500 -0.206 0.000 3.405 122 R HA -0.153 4.194 4.340 0.011 0.000 0.258 122 R C -1.582 174.525 176.300 -0.322 0.000 1.030 122 R CA 0.556 56.157 56.100 -0.831 0.000 0.691 122 R CB -3.235 26.500 30.300 -0.942 0.000 1.093 122 R HN 0.141 nan 8.270 nan 0.000 0.448 123 V N 1.326 121.396 119.914 0.259 0.000 2.487 123 V HA 0.468 4.595 4.120 0.011 0.000 0.298 123 V C 0.518 176.978 176.094 0.609 0.000 1.028 123 V CA -0.867 61.672 62.300 0.399 0.000 0.860 123 V CB 1.754 33.773 31.823 0.327 0.000 0.991 123 V HN 0.313 nan 8.190 nan 0.000 0.427 124 L N 3.985 125.530 121.223 0.536 0.000 2.334 124 L HA 0.466 4.813 4.340 0.011 0.000 0.277 124 L C 1.409 178.438 176.870 0.265 0.000 1.075 124 L CA -0.541 54.549 54.840 0.417 0.000 0.804 124 L CB 1.017 43.262 42.059 0.311 0.000 1.174 124 L HN 0.732 nan 8.230 nan 0.000 0.438 125 H N 3.979 123.115 119.070 0.110 0.000 2.329 125 H HA 0.041 4.604 4.556 0.013 0.000 0.306 125 H C 0.634 175.912 175.328 -0.084 0.000 1.062 125 H CA 1.146 57.117 56.048 -0.128 0.000 1.364 125 H CB 0.549 30.145 29.762 -0.276 0.000 1.409 125 H HN 0.595 nan 8.280 nan 0.000 0.519 126 R N 0.112 120.691 120.500 0.132 0.000 3.953 126 R HA -0.186 4.160 4.340 0.011 0.000 0.340 126 R C -0.717 175.612 176.300 0.049 0.000 1.195 126 R CA 1.027 57.165 56.100 0.065 0.000 0.929 126 R CB -1.720 28.603 30.300 0.037 0.000 1.402 126 R HN 0.320 nan 8.270 nan 0.000 0.540 127 D N 0.066 120.587 120.400 0.202 0.000 3.404 127 D HA 0.199 4.846 4.640 0.011 0.000 0.329 127 D C -0.799 175.583 176.300 0.138 0.000 1.421 127 D CA -0.245 53.830 54.000 0.126 0.000 0.742 127 D CB 0.295 41.097 40.800 0.002 0.000 1.290 127 D HN 0.106 nan 8.370 nan 0.000 0.600 128 L N 2.005 123.236 121.223 0.013 0.000 2.369 128 L HA 0.337 4.684 4.340 0.011 0.000 0.279 128 L C 0.453 177.125 176.870 -0.331 0.000 1.108 128 L CA 0.406 55.104 54.840 -0.237 0.000 0.852 128 L CB 0.316 42.250 42.059 -0.209 0.000 1.169 128 L HN 0.088 nan 8.230 nan 0.000 0.452 129 K N 2.307 122.466 120.400 -0.403 0.000 2.556 129 K HA 0.494 4.821 4.320 0.011 0.000 0.274 129 K C -2.697 173.683 176.600 -0.366 0.000 0.966 129 K CA -1.723 54.158 56.287 -0.676 0.000 0.865 129 K CB 1.396 33.544 32.500 -0.585 0.000 1.444 129 K HN -0.132 nan 8.250 nan 0.000 0.433 130 P HA -0.183 nan 4.420 nan 0.000 0.217 130 P C 0.726 177.970 177.300 -0.094 0.000 1.148 130 P CA 1.278 64.315 63.100 -0.106 0.000 0.828 130 P CB 0.170 31.881 31.700 0.019 0.000 0.783 131 Q N -1.099 118.642 119.800 -0.098 0.000 2.226 131 Q HA -0.089 4.258 4.340 0.011 0.000 0.204 131 Q C 1.177 177.109 176.000 -0.114 0.000 0.975 131 Q CA 1.123 56.874 55.803 -0.087 0.000 0.866 131 Q CB -0.674 28.015 28.738 -0.081 0.000 0.915 131 Q HN 0.251 nan 8.270 nan 0.000 0.440 132 N N -0.635 117.983 118.700 -0.137 0.000 2.235 132 N HA 0.164 4.910 4.740 0.011 0.000 0.209 132 N C -0.946 174.468 175.510 -0.161 0.000 1.122 132 N CA 0.154 53.124 53.050 -0.134 0.000 0.845 132 N CB 0.640 39.066 38.487 -0.102 0.000 1.004 132 N HN 0.168 nan 8.380 nan 0.000 0.499 133 L N 1.090 122.213 121.223 -0.167 0.000 2.305 133 L HA 0.505 4.851 4.340 0.011 0.000 0.284 133 L C -0.515 176.242 176.870 -0.189 0.000 1.013 133 L CA -0.508 54.222 54.840 -0.184 0.000 0.819 133 L CB 1.758 43.701 42.059 -0.194 0.000 1.227 133 L HN -0.258 nan 8.230 nan 0.000 0.417 134 L N 5.492 126.600 121.223 -0.193 0.000 2.305 134 L HA 0.591 4.938 4.340 0.011 0.000 0.284 134 L C -0.121 176.616 176.870 -0.221 0.000 1.013 134 L CA -0.614 54.107 54.840 -0.198 0.000 0.819 134 L CB 1.774 43.718 42.059 -0.193 0.000 1.227 134 L HN 0.582 nan 8.230 nan 0.000 0.417 135 I N 0.617 121.049 120.570 -0.231 0.000 2.525 135 I HA 0.603 4.780 4.170 0.011 0.000 0.301 135 I C -0.516 175.549 176.117 -0.086 0.000 0.992 135 I CA -0.562 60.597 61.300 -0.236 0.000 1.162 135 I CB 1.742 39.520 38.000 -0.372 0.000 1.332 135 I HN 0.583 nan 8.210 nan 0.000 0.458 136 N N 1.898 120.588 118.700 -0.017 0.000 2.619 136 N HA 0.349 5.096 4.740 0.011 0.000 0.294 136 N C 0.591 176.086 175.510 -0.026 0.000 1.279 136 N CA -0.244 52.873 53.050 0.110 0.000 0.867 136 N CB 0.677 39.276 38.487 0.188 0.000 1.329 136 N HN 0.732 nan 8.380 nan 0.000 0.557 137 T N -2.861 111.579 114.554 -0.191 0.000 2.962 137 T HA -0.060 4.297 4.350 0.011 0.000 0.270 137 T C 0.548 175.203 174.700 -0.074 0.000 1.088 137 T CA 0.920 62.899 62.100 -0.203 0.000 1.127 137 T CB -0.301 68.358 68.868 -0.348 0.000 0.883 137 T HN 0.608 nan 8.240 nan 0.000 0.493 138 E N 1.305 121.485 120.200 -0.033 0.000 2.479 138 E HA 0.305 4.661 4.350 0.011 0.000 0.193 138 E C 1.530 178.136 176.600 0.010 0.000 1.049 138 E CA 0.458 56.854 56.400 -0.007 0.000 0.870 138 E CB -0.251 29.453 29.700 0.006 0.000 0.944 138 E HN 0.689 nan 8.360 nan 0.000 0.492 139 G N 0.840 109.658 108.800 0.029 0.000 2.148 139 G HA2 -0.189 3.778 3.960 0.011 0.000 0.203 139 G HA3 -0.189 3.778 3.960 0.011 0.000 0.203 139 G C 0.386 175.370 174.900 0.140 0.000 0.993 139 G CA -0.071 45.073 45.100 0.073 0.000 0.661 139 G HN 0.572 nan 8.290 nan 0.000 0.518 140 A N -0.299 122.569 122.820 0.080 0.000 2.316 140 A HA 0.844 5.170 4.320 0.011 0.000 0.284 140 A C 0.015 177.583 177.584 -0.027 0.000 1.115 140 A CA -0.040 52.024 52.037 0.045 0.000 0.812 140 A CB 0.995 19.994 19.000 -0.002 0.000 1.064 140 A HN 1.326 nan 8.150 nan 0.000 0.489 141 I N 0.610 121.125 120.570 -0.090 0.000 2.608 141 I HA 0.573 4.749 4.170 0.011 0.000 0.295 141 I C -0.906 175.124 176.117 -0.146 0.000 1.049 141 I CA -0.595 60.549 61.300 -0.261 0.000 1.063 141 I CB 1.722 39.406 38.000 -0.526 0.000 1.248 141 I HN 0.708 nan 8.210 nan 0.000 0.424 142 K N 7.466 127.780 120.400 -0.143 0.000 2.501 142 K HA 0.488 4.815 4.320 0.011 0.000 0.252 142 K C -1.486 175.076 176.600 -0.063 0.000 0.934 142 K CA -0.732 55.511 56.287 -0.073 0.000 0.797 142 K CB 2.333 34.803 32.500 -0.049 0.000 1.270 142 K HN 0.486 nan 8.250 nan 0.000 0.431 143 L N 2.516 123.733 121.223 -0.010 0.000 2.462 143 L HA 0.379 4.726 4.340 0.011 0.000 0.272 143 L C 0.307 177.279 176.870 0.171 0.000 1.166 143 L CA -0.035 54.798 54.840 -0.013 0.000 0.880 143 L CB 0.464 42.532 42.059 0.015 0.000 1.142 143 L HN 0.769 nan 8.230 nan 0.000 0.473 144 A N 2.131 125.001 122.820 0.084 0.000 2.437 144 A HA 0.538 4.865 4.320 0.011 0.000 0.288 144 A C -0.419 177.286 177.584 0.201 0.000 1.201 144 A CA -0.477 51.657 52.037 0.162 0.000 0.795 144 A CB 1.037 20.017 19.000 -0.034 0.000 1.359 144 A HN 0.725 nan 8.150 nan 0.000 0.435 145 D N -1.469 119.003 120.400 0.120 0.000 3.400 145 D HA -0.160 4.487 4.640 0.011 0.000 0.226 145 D C -0.689 175.612 176.300 0.002 0.000 1.152 145 D CA 0.668 54.695 54.000 0.045 0.000 1.008 145 D CB -1.005 39.758 40.800 -0.061 0.000 0.866 145 D HN 0.412 nan 8.370 nan 0.000 0.402 146 F N 0.389 120.340 119.950 0.002 0.000 2.663 146 F HA 0.312 4.845 4.527 0.010 0.000 0.299 146 F C 2.241 178.031 175.800 -0.016 0.000 1.143 146 F CA 0.321 58.276 58.000 -0.074 0.000 1.387 146 F CB 0.367 39.388 39.000 0.034 0.000 1.019 146 F HN 0.368 nan 8.300 nan 0.000 0.523 147 G N -0.079 108.813 108.800 0.152 0.000 2.432 147 G HA2 -0.178 3.788 3.960 0.011 0.000 0.219 147 G HA3 -0.178 3.788 3.960 0.011 0.000 0.219 147 G C 1.454 176.393 174.900 0.065 0.000 1.135 147 G CA 0.562 45.791 45.100 0.216 0.000 0.767 147 G HN 0.406 nan 8.290 nan 0.000 0.550 148 L N 0.583 121.778 121.223 -0.048 0.000 2.667 148 L HA 0.417 4.764 4.340 0.011 0.000 0.232 148 L C 1.563 178.385 176.870 -0.081 0.000 1.138 148 L CA -0.512 54.292 54.840 -0.059 0.000 0.921 148 L CB 0.164 42.179 42.059 -0.073 0.000 1.180 148 L HN 0.190 nan 8.230 nan 0.000 0.487 149 A N 1.495 124.252 122.820 -0.104 0.000 2.366 149 A HA 0.531 4.858 4.320 0.011 0.000 0.249 149 A C 0.269 177.877 177.584 0.040 0.000 1.084 149 A CA -0.032 51.983 52.037 -0.037 0.000 0.794 149 A CB 0.339 19.390 19.000 0.085 0.000 1.034 149 A HN 0.479 nan 8.150 nan 0.000 0.491 150 R N -0.178 120.363 120.500 0.068 0.000 2.707 150 R HA 0.664 5.011 4.340 0.011 0.000 0.272 150 R C -0.791 175.542 176.300 0.055 0.000 1.011 150 R CA -0.065 56.041 56.100 0.011 0.000 0.893 150 R CB 1.385 31.616 30.300 -0.116 0.000 1.233 150 R HN 1.032 nan 8.270 nan 0.000 0.464 151 A N 3.420 126.239 122.820 -0.001 0.000 2.396 151 A HA 0.446 4.773 4.320 0.011 0.000 0.279 151 A C -0.354 177.205 177.584 -0.043 0.000 1.165 151 A CA -0.590 51.439 52.037 -0.014 0.000 0.824 151 A CB -0.521 18.452 19.000 -0.045 0.000 1.100 151 A HN 0.573 nan 8.150 nan 0.000 0.516 152 F N 2.037 121.962 119.950 -0.042 0.000 2.378 152 F HA 0.778 5.310 4.527 0.008 0.000 0.325 152 F C 0.630 176.486 175.800 0.094 0.000 1.097 152 F CA -0.809 57.209 58.000 0.030 0.000 1.079 152 F CB 0.518 39.621 39.000 0.171 0.000 1.240 152 F HN 0.574 nan 8.300 nan 0.000 0.519 153 G N 0.255 109.252 108.800 0.329 0.000 2.531 153 G HA2 0.568 4.534 3.960 0.011 0.000 0.313 153 G HA3 0.568 4.534 3.960 0.011 0.000 0.313 153 G C -1.687 173.364 174.900 0.252 0.000 1.238 153 G CA -0.978 44.214 45.100 0.152 0.000 0.994 153 G HN 0.698 nan 8.290 nan 0.000 0.493 154 V N 2.371 122.355 119.914 0.117 0.000 2.443 154 V HA 0.359 4.486 4.120 0.011 0.000 0.293 154 V C -1.471 174.646 176.094 0.038 0.000 1.021 154 V CA -0.997 61.370 62.300 0.111 0.000 0.848 154 V CB 1.152 33.019 31.823 0.074 0.000 0.998 154 V HN 0.827 nan 8.190 nan 0.000 0.424 155 P HA 0.357 nan 4.420 nan 0.000 0.273 155 P C -0.151 177.139 177.300 -0.016 0.000 1.250 155 P CA -0.211 62.871 63.100 -0.030 0.000 0.793 155 P CB 0.921 32.540 31.700 -0.136 0.000 1.011 156 V N -0.733 119.147 119.914 -0.057 0.000 3.237 156 V HA 0.363 4.489 4.120 0.011 0.000 0.305 156 V C 0.588 176.542 176.094 -0.234 0.000 1.096 156 V CA -0.443 61.825 62.300 -0.054 0.000 1.130 156 V CB -0.075 31.672 31.823 -0.126 0.000 1.048 156 V HN 0.870 nan 8.190 nan 0.000 0.484 157 R N 0.913 121.215 120.500 -0.330 0.000 2.960 157 R HA 0.628 4.974 4.340 0.011 0.000 0.249 157 R C -0.344 175.613 176.300 -0.573 0.000 1.192 157 R CA -0.688 55.276 56.100 -0.227 0.000 1.035 157 R CB 0.502 30.755 30.300 -0.079 0.000 1.234 157 R HN 0.605 nan 8.270 nan 0.000 0.493 158 T N 1.840 116.244 114.554 -0.250 0.000 2.871 158 T HA 0.088 4.444 4.350 0.011 0.000 0.296 158 T C -0.752 173.712 174.700 -0.394 0.000 0.998 158 T CA 0.579 62.479 62.100 -0.333 0.000 1.162 158 T CB -0.271 68.489 68.868 -0.180 0.000 0.947 158 T HN 0.241 nan 8.240 nan 0.000 0.536 162 E N 3.358 123.677 120.200 0.198 0.000 2.030 162 E HA 0.261 4.618 4.350 0.011 0.000 0.267 162 E C -1.044 175.573 176.600 0.028 0.000 1.172 162 E CA 0.226 56.691 56.400 0.109 0.000 1.080 162 E CB -0.541 29.223 29.700 0.106 0.000 1.080 162 E HN 0.115 nan 8.360 nan 0.000 0.446 163 V N 3.623 123.503 119.914 -0.057 0.000 2.924 163 V HA 0.151 4.277 4.120 0.011 0.000 0.300 163 V C -1.037 174.987 176.094 -0.118 0.000 1.227 163 V CA -0.665 61.588 62.300 -0.078 0.000 0.954 163 V CB 2.313 34.097 31.823 -0.065 0.000 1.055 163 V HN 0.472 nan 8.190 nan 0.000 0.429 164 V N 3.203 123.081 119.914 -0.060 0.000 3.456 164 V HA -0.158 3.969 4.120 0.011 0.000 0.495 164 V C 0.334 176.442 176.094 0.025 0.000 0.682 164 V CA 0.660 62.954 62.300 -0.010 0.000 2.042 164 V CB -0.982 30.833 31.823 -0.013 0.000 2.479 164 V HN 1.102 nan 8.190 nan 0.000 0.506 165 T N 6.174 120.767 114.554 0.065 0.000 2.905 165 T HA 0.114 4.471 4.350 0.011 0.000 0.299 165 T C 1.077 175.860 174.700 0.138 0.000 1.024 165 T CA 0.616 62.764 62.100 0.079 0.000 1.151 165 T CB 0.562 69.498 68.868 0.112 0.000 0.987 165 T HN 0.820 nan 8.240 nan 0.000 0.535 166 L N 4.282 125.523 121.223 0.030 0.000 1.976 166 L HA -0.145 4.201 4.340 0.011 0.000 0.223 166 L C 1.902 178.889 176.870 0.196 0.000 1.081 166 L CA 2.055 56.931 54.840 0.060 0.000 0.784 166 L CB -0.805 41.255 42.059 0.002 0.000 0.896 166 L HN 0.798 nan 8.230 nan 0.000 0.438 167 W N -1.268 120.016 121.300 -0.027 0.000 2.560 167 W HA -0.166 4.502 4.660 0.012 0.000 0.252 167 W C 1.704 177.984 176.519 -0.398 0.000 1.242 167 W CA 0.678 57.869 57.345 -0.256 0.000 1.242 167 W CB -1.166 28.003 29.460 -0.486 0.000 1.136 167 W HN 0.373 nan 8.180 nan 0.000 0.625 168 Y N -1.405 119.118 120.300 0.372 0.000 2.527 168 Y HA 0.248 4.804 4.550 0.010 0.000 0.247 168 Y C 1.290 177.395 175.900 0.342 0.000 1.138 168 Y CA -0.874 57.450 58.100 0.372 0.000 1.228 168 Y CB -0.263 38.348 38.460 0.252 0.000 1.252 168 Y HN -0.346 nan 8.280 nan 0.000 0.531 169 R N 2.012 122.671 120.500 0.265 0.000 2.442 169 R HA 0.535 4.882 4.340 0.011 0.000 0.291 169 R C 0.062 176.242 176.300 -0.200 0.000 1.069 169 R CA -0.023 56.100 56.100 0.038 0.000 1.022 169 R CB 0.452 30.740 30.300 -0.019 0.000 0.976 169 R HN 0.190 nan 8.270 nan 0.000 0.443 170 A N 5.780 128.354 122.820 -0.411 0.000 2.304 170 A HA 0.351 4.677 4.320 0.011 0.000 0.271 170 A C -1.845 175.376 177.584 -0.606 0.000 1.091 170 A CA -1.610 49.855 52.037 -0.953 0.000 0.812 170 A CB 0.431 19.063 19.000 -0.614 0.000 1.056 170 A HN 0.717 nan 8.150 nan 0.000 0.489 171 P HA -0.162 nan 4.420 nan 0.000 0.217 171 P C 1.286 178.690 177.300 0.174 0.000 1.150 171 P CA 1.436 64.466 63.100 -0.117 0.000 0.832 171 P CB 0.031 31.820 31.700 0.148 0.000 0.787 172 E N 0.558 120.874 120.200 0.193 0.000 2.171 172 E HA -0.188 4.168 4.350 0.011 0.000 0.197 172 E C 1.815 178.521 176.600 0.177 0.000 0.997 172 E CA 1.377 57.978 56.400 0.336 0.000 0.810 172 E CB -1.199 28.668 29.700 0.278 0.000 0.738 172 E HN 0.292 nan 8.360 nan 0.000 0.467 173 I N 0.769 121.339 120.570 -0.000 0.000 2.277 173 I HA -0.179 3.998 4.170 0.011 0.000 0.243 173 I C 2.653 178.784 176.117 0.024 0.000 1.094 173 I CA 0.595 61.840 61.300 -0.091 0.000 1.393 173 I CB -0.225 37.581 38.000 -0.324 0.000 1.078 173 I HN -0.009 nan 8.210 nan 0.000 0.417 174 L N 0.314 121.542 121.223 0.008 0.000 2.131 174 L HA -0.160 4.187 4.340 0.011 0.000 0.210 174 L C 2.094 179.058 176.870 0.156 0.000 1.092 174 L CA 1.212 56.091 54.840 0.064 0.000 0.759 174 L CB -0.341 41.704 42.059 -0.023 0.000 0.903 174 L HN 0.272 nan 8.230 nan 0.000 0.435 175 L N -0.478 120.859 121.223 0.191 0.000 2.592 175 L HA 0.202 4.549 4.340 0.011 0.000 0.227 175 L C 1.290 178.262 176.870 0.171 0.000 1.127 175 L CA 0.336 55.301 54.840 0.208 0.000 0.884 175 L CB -0.192 41.998 42.059 0.219 0.000 1.065 175 L HN 0.415 nan 8.230 nan 0.000 0.457 176 G N -0.363 108.572 108.800 0.225 0.000 2.160 176 G HA2 -0.309 3.658 3.960 0.011 0.000 0.244 176 G HA3 -0.309 3.658 3.960 0.011 0.000 0.244 176 G C 0.388 175.370 174.900 0.136 0.000 1.022 176 G CA 0.089 45.306 45.100 0.195 0.000 0.741 176 G HN 0.339 nan 8.290 nan 0.000 0.508 177 C N 0.415 119.814 119.300 0.165 0.000 2.641 177 C HA 0.375 4.842 4.460 0.011 0.000 0.412 177 C C 2.414 177.447 174.990 0.072 0.000 1.312 177 C CA 0.960 60.050 59.018 0.120 0.000 1.838 177 C CB 0.343 28.206 27.740 0.206 0.000 2.682 177 C HN 0.772 nan 8.230 nan 0.000 0.627 178 K N 2.509 122.851 120.400 -0.096 0.000 2.167 178 K HA -0.008 4.319 4.320 0.011 0.000 0.203 178 K C -0.457 175.920 176.600 -0.371 0.000 1.052 178 K CA 1.130 57.244 56.287 -0.289 0.000 0.956 178 K CB -0.081 32.116 32.500 -0.505 0.000 0.735 178 K HN 0.676 nan 8.250 nan 0.000 0.451 179 Y N 0.887 121.180 120.300 -0.012 0.000 2.377 179 Y HA 0.358 4.915 4.550 0.012 0.000 0.339 179 Y C -0.580 175.335 175.900 0.024 0.000 1.011 179 Y CA -1.656 56.384 58.100 -0.099 0.000 1.093 179 Y CB 1.216 39.623 38.460 -0.088 0.000 1.201 179 Y HN 0.076 nan 8.280 nan 0.000 0.455 180 Y N -1.115 119.267 120.300 0.136 0.000 2.553 180 Y HA 0.855 5.411 4.550 0.010 0.000 0.347 180 Y C -0.689 175.222 175.900 0.018 0.000 1.019 180 Y CA -1.410 56.738 58.100 0.079 0.000 1.032 180 Y CB 1.656 40.154 38.460 0.064 0.000 1.284 180 Y HN 0.523 nan 8.280 nan 0.000 0.466 181 S N -0.436 115.388 115.700 0.206 0.000 2.921 181 S HA 0.346 4.822 4.470 0.011 0.000 0.315 181 S C 1.046 175.587 174.600 -0.098 0.000 1.087 181 S CA -0.094 58.074 58.200 -0.054 0.000 0.877 181 S CB 0.711 63.831 63.200 -0.134 0.000 1.340 181 S HN 1.050 nan 8.310 nan 0.000 0.622 182 T N 0.682 115.017 114.554 -0.364 0.000 2.760 182 T HA -0.159 4.197 4.350 0.011 0.000 0.269 182 T C 1.812 176.415 174.700 -0.162 0.000 1.047 182 T CA 1.803 63.617 62.100 -0.476 0.000 1.139 182 T CB -1.111 67.247 68.868 -0.851 0.000 0.855 182 T HN 0.727 nan 8.240 nan 0.000 0.471 183 A N 1.709 124.483 122.820 -0.076 0.000 1.997 183 A HA -0.064 4.262 4.320 0.011 0.000 0.221 183 A C 2.751 180.402 177.584 0.111 0.000 1.172 183 A CA 2.326 54.382 52.037 0.031 0.000 0.645 183 A CB -1.297 17.719 19.000 0.027 0.000 0.813 183 A HN 1.076 nan 8.150 nan 0.000 0.454 184 V N -2.283 117.687 119.914 0.094 0.000 2.667 184 V HA -0.148 3.979 4.120 0.011 0.000 0.252 184 V C 1.636 177.841 176.094 0.185 0.000 1.065 184 V CA 2.465 64.826 62.300 0.101 0.000 1.083 184 V CB -0.633 31.162 31.823 -0.046 0.000 0.692 184 V HN 0.400 nan 8.190 nan 0.000 0.468 185 D N 0.390 120.908 120.400 0.197 0.000 2.183 185 D HA -0.007 4.640 4.640 0.011 0.000 0.203 185 D C 2.145 178.586 176.300 0.235 0.000 0.969 185 D CA 1.199 55.340 54.000 0.236 0.000 0.842 185 D CB 0.046 41.052 40.800 0.342 0.000 0.957 185 D HN 0.430 nan 8.370 nan 0.000 0.484 186 I N 0.288 121.005 120.570 0.244 0.000 2.286 186 I HA -0.202 3.975 4.170 0.011 0.000 0.245 186 I C 2.386 178.643 176.117 0.234 0.000 1.104 186 I CA 0.613 62.041 61.300 0.213 0.000 1.397 186 I CB -0.932 37.177 38.000 0.182 0.000 1.072 186 I HN 0.266 nan 8.210 nan 0.000 0.417 187 W N 2.189 123.553 121.300 0.107 0.000 2.317 187 W HA -0.285 4.383 4.660 0.014 0.000 0.318 187 W C 2.583 179.204 176.519 0.171 0.000 1.227 187 W CA 2.139 59.560 57.345 0.126 0.000 1.269 187 W CB -0.400 29.125 29.460 0.107 0.000 1.155 187 W HN 0.102 nan 8.180 nan 0.000 0.484 188 S N 1.125 117.088 115.700 0.438 0.000 2.383 188 S HA -0.205 4.271 4.470 0.011 0.000 0.229 188 S C 1.932 176.661 174.600 0.216 0.000 1.030 188 S CA 1.469 59.895 58.200 0.377 0.000 1.002 188 S CB -0.716 62.650 63.200 0.277 0.000 0.829 188 S HN 0.284 nan 8.310 nan 0.000 0.467 189 L N 0.799 122.107 121.223 0.142 0.000 2.201 189 L HA -0.039 4.308 4.340 0.011 0.000 0.212 189 L C 2.489 179.430 176.870 0.119 0.000 1.105 189 L CA 0.901 55.802 54.840 0.101 0.000 0.775 189 L CB -0.739 41.368 42.059 0.080 0.000 0.913 189 L HN 0.435 nan 8.230 nan 0.000 0.440 190 G N -0.995 107.838 108.800 0.055 0.000 2.414 190 G HA2 -0.239 3.727 3.960 0.011 0.000 0.215 190 G HA3 -0.239 3.727 3.960 0.011 0.000 0.215 190 G C 1.617 176.475 174.900 -0.070 0.000 1.188 190 G CA 0.792 45.883 45.100 -0.014 0.000 0.783 190 G HN 0.415 nan 8.290 nan 0.000 0.537 191 C N 0.477 119.683 119.300 -0.156 0.000 2.385 191 C HA -0.102 4.365 4.460 0.011 0.000 0.275 191 C C 2.815 177.851 174.990 0.076 0.000 1.207 191 C CA 0.742 59.709 59.018 -0.084 0.000 1.760 191 C CB -1.117 26.674 27.740 0.085 0.000 2.051 191 C HN 0.467 nan 8.230 nan 0.000 0.467 192 I N -0.195 120.499 120.570 0.208 0.000 2.286 192 I HA -0.185 3.992 4.170 0.011 0.000 0.248 192 I C 2.426 178.678 176.117 0.226 0.000 1.115 192 I CA 1.295 62.726 61.300 0.219 0.000 1.392 192 I CB -0.484 37.601 38.000 0.141 0.000 1.065 192 I HN 0.269 nan 8.210 nan 0.000 0.418 193 F N 2.148 122.112 119.950 0.023 0.000 2.043 193 F HA -0.311 4.223 4.527 0.011 0.000 0.297 193 F C 2.485 178.268 175.800 -0.027 0.000 1.121 193 F CA 1.592 59.597 58.000 0.008 0.000 1.199 193 F CB -1.077 37.899 39.000 -0.040 0.000 0.968 193 F HN 0.068 nan 8.300 nan 0.000 0.478 194 A N -0.153 122.558 122.820 -0.181 0.000 1.908 194 A HA -0.279 4.047 4.320 0.011 0.000 0.218 194 A C 2.274 179.755 177.584 -0.171 0.000 1.181 194 A CA 1.907 53.740 52.037 -0.340 0.000 0.627 194 A CB -1.135 17.632 19.000 -0.389 0.000 0.818 194 A HN 0.606 nan 8.150 nan 0.000 0.445 195 E N -0.852 119.309 120.200 -0.063 0.000 2.110 195 E HA -0.167 4.190 4.350 0.011 0.000 0.193 195 E C 2.000 178.636 176.600 0.059 0.000 0.988 195 E CA 1.201 57.598 56.400 -0.004 0.000 0.804 195 E CB -0.192 29.560 29.700 0.087 0.000 0.745 195 E HN 0.656 nan 8.360 nan 0.000 0.458 196 M N -0.223 119.459 119.600 0.136 0.000 2.213 196 M HA -0.139 4.348 4.480 0.011 0.000 0.263 196 M C 1.969 178.353 176.300 0.139 0.000 1.062 196 M CA 0.852 56.268 55.300 0.193 0.000 1.105 196 M CB 0.289 33.072 32.600 0.306 0.000 1.385 196 M HN 0.097 nan 8.290 nan 0.000 0.417 197 V N -0.597 119.360 119.914 0.071 0.000 2.649 197 V HA -0.134 3.993 4.120 0.011 0.000 0.248 197 V C 2.281 178.362 176.094 -0.023 0.000 1.054 197 V CA 1.994 64.308 62.300 0.023 0.000 1.073 197 V CB -0.563 31.219 31.823 -0.069 0.000 0.699 197 V HN 0.615 nan 8.190 nan 0.000 0.463 198 T N -3.599 110.923 114.554 -0.054 0.000 3.018 198 T HA 0.144 4.500 4.350 0.011 0.000 0.246 198 T C 1.156 175.823 174.700 -0.055 0.000 1.026 198 T CA 0.322 62.376 62.100 -0.076 0.000 1.081 198 T CB 0.146 68.936 68.868 -0.130 0.000 0.970 198 T HN 0.299 nan 8.240 nan 0.000 0.475 199 R N 0.385 120.866 120.500 -0.032 0.000 3.908 199 R HA -0.099 4.248 4.340 0.011 0.000 0.381 199 R C -0.662 175.618 176.300 -0.034 0.000 1.135 199 R CA 0.564 56.655 56.100 -0.015 0.000 0.990 199 R CB -1.715 28.572 30.300 -0.022 0.000 1.557 199 R HN 0.505 nan 8.270 nan 0.000 0.535 200 R N 0.100 120.555 120.500 -0.075 0.000 2.740 200 R HA 0.706 5.052 4.340 0.011 0.000 0.282 200 R C -0.161 176.049 176.300 -0.151 0.000 0.969 200 R CA -0.324 55.707 56.100 -0.115 0.000 0.918 200 R CB 1.447 31.649 30.300 -0.163 0.000 1.175 200 R HN 0.157 nan 8.270 nan 0.000 0.464 201 A N 2.101 124.806 122.820 -0.192 0.000 2.561 201 A HA -0.027 4.299 4.320 0.011 0.000 0.234 201 A C 0.932 178.258 177.584 -0.430 0.000 1.055 201 A CA -0.175 51.686 52.037 -0.294 0.000 0.756 201 A CB 0.147 18.820 19.000 -0.545 0.000 0.986 201 A HN 0.773 nan 8.150 nan 0.000 0.505 202 L N 1.900 122.836 121.223 -0.479 0.000 2.044 202 L HA 0.191 4.538 4.340 0.011 0.000 0.205 202 L C 0.241 176.609 176.870 -0.837 0.000 1.075 202 L CA 1.805 56.212 54.840 -0.722 0.000 0.747 202 L CB -0.279 41.226 42.059 -0.924 0.000 0.903 202 L HN 0.588 nan 8.230 nan 0.000 0.435 203 F N 1.402 121.135 119.950 -0.362 0.000 2.531 203 F HA 0.412 4.946 4.527 0.011 0.000 0.333 203 F C -2.086 173.363 175.800 -0.586 0.000 1.292 203 F CA -2.900 54.892 58.000 -0.345 0.000 1.184 203 F CB 0.114 39.023 39.000 -0.153 0.000 1.426 203 F HN 0.037 nan 8.300 nan 0.000 0.559 204 P HA 0.145 nan 4.420 nan 0.000 0.225 204 P C 0.584 177.539 177.300 -0.574 0.000 1.813 204 P CA 0.271 62.441 63.100 -1.550 0.000 1.013 204 P CB 0.329 31.203 31.700 -1.377 0.000 1.961 205 G N 1.786 110.498 108.800 -0.145 0.000 2.467 205 G HA2 0.158 4.124 3.960 0.011 0.000 0.257 205 G HA3 0.158 4.124 3.960 0.011 0.000 0.257 205 G C 0.478 175.535 174.900 0.262 0.000 1.227 205 G CA -0.476 44.666 45.100 0.070 0.000 0.835 205 G HN 0.244 nan 8.290 nan 0.000 0.556 206 D N -0.900 119.582 120.400 0.137 0.000 2.342 206 D HA 0.134 4.780 4.640 0.011 0.000 0.221 206 D C 0.884 177.221 176.300 0.061 0.000 1.101 206 D CA 0.389 54.468 54.000 0.132 0.000 0.837 206 D CB 0.155 41.013 40.800 0.097 0.000 0.938 206 D HN 0.480 nan 8.370 nan 0.000 0.508 207 S N -1.456 114.263 115.700 0.032 0.000 2.656 207 S HA 0.142 4.618 4.470 0.011 0.000 0.265 207 S C 0.418 174.987 174.600 -0.052 0.000 1.110 207 S CA -0.819 57.374 58.200 -0.011 0.000 0.821 207 S CB 1.409 64.591 63.200 -0.029 0.000 1.099 207 S HN -0.158 nan 8.310 nan 0.000 0.471 208 E N -0.135 120.028 120.200 -0.062 0.000 2.058 208 E HA -0.133 4.224 4.350 0.011 0.000 0.194 208 E C 1.650 178.127 176.600 -0.204 0.000 0.997 208 E CA 1.624 57.969 56.400 -0.091 0.000 0.801 208 E CB -0.253 29.419 29.700 -0.045 0.000 0.746 208 E HN 0.524 nan 8.360 nan 0.000 0.450 209 I N 1.574 121.995 120.570 -0.249 0.000 2.315 209 I HA -0.210 3.966 4.170 0.011 0.000 0.248 209 I C 1.829 177.551 176.117 -0.659 0.000 1.117 209 I CA 1.417 62.417 61.300 -0.500 0.000 1.404 209 I CB -0.167 37.572 38.000 -0.436 0.000 1.071 209 I HN -0.024 nan 8.210 nan 0.000 0.419 210 D N -0.438 119.754 120.400 -0.348 0.000 2.149 210 D HA -0.263 4.384 4.640 0.011 0.000 0.198 210 D C 2.125 178.287 176.300 -0.230 0.000 0.990 210 D CA 1.184 55.049 54.000 -0.226 0.000 0.839 210 D CB 0.014 40.760 40.800 -0.091 0.000 0.948 210 D HN 0.363 nan 8.370 nan 0.000 0.460 211 Q N -0.160 119.507 119.800 -0.223 0.000 2.016 211 Q HA -0.024 4.322 4.340 0.011 0.000 0.200 211 Q C 2.322 178.086 176.000 -0.394 0.000 0.978 211 Q CA 1.168 56.844 55.803 -0.213 0.000 0.833 211 Q CB -0.425 28.245 28.738 -0.112 0.000 0.895 211 Q HN 0.351 nan 8.270 nan 0.000 0.427 212 L N -0.467 120.442 121.223 -0.523 0.000 2.021 212 L HA -0.232 4.115 4.340 0.011 0.000 0.215 212 L C 2.192 178.390 176.870 -1.120 0.000 1.074 212 L CA 1.290 55.613 54.840 -0.861 0.000 0.760 212 L CB -0.543 40.991 42.059 -0.874 0.000 0.889 212 L HN 0.291 nan 8.230 nan 0.000 0.433 213 F N -0.188 119.274 119.950 -0.813 0.000 2.146 213 F HA -0.116 4.418 4.527 0.012 0.000 0.298 213 F C 2.722 178.131 175.800 -0.652 0.000 1.096 213 F CA 0.956 58.570 58.000 -0.643 0.000 1.275 213 F CB -1.042 37.781 39.000 -0.295 0.000 1.008 213 F HN -0.007 nan 8.300 nan 0.000 0.480 214 R N 0.208 120.531 120.500 -0.295 0.000 2.105 214 R HA -0.157 4.190 4.340 0.011 0.000 0.239 214 R C 2.248 178.340 176.300 -0.347 0.000 1.135 214 R CA 1.472 57.417 56.100 -0.258 0.000 0.967 214 R CB -0.564 29.653 30.300 -0.138 0.000 0.861 214 R HN 0.285 nan 8.270 nan 0.000 0.442 215 I N -0.095 120.113 120.570 -0.602 0.000 2.202 215 I HA -0.265 3.912 4.170 0.011 0.000 0.242 215 I C 1.810 177.867 176.117 -0.099 0.000 1.091 215 I CA 1.076 61.907 61.300 -0.781 0.000 1.368 215 I CB -0.278 37.356 38.000 -0.610 0.000 1.058 215 I HN 0.016 nan 8.210 nan 0.000 0.410 216 F N 1.265 121.178 119.950 -0.063 0.000 2.095 216 F HA -0.161 4.372 4.527 0.010 0.000 0.298 216 F C 2.545 178.318 175.800 -0.046 0.000 1.104 216 F CA 1.180 59.241 58.000 0.102 0.000 1.232 216 F CB -1.287 37.860 39.000 0.245 0.000 0.987 216 F HN -0.010 nan 8.300 nan 0.000 0.475 217 R N -0.592 119.747 120.500 -0.267 0.000 2.355 217 R HA -0.094 4.253 4.340 0.011 0.000 0.219 217 R C 1.553 177.778 176.300 -0.125 0.000 1.107 217 R CA 1.419 57.243 56.100 -0.461 0.000 1.021 217 R CB -0.502 29.322 30.300 -0.793 0.000 0.852 217 R HN 0.306 nan 8.270 nan 0.000 0.475 218 T N -0.276 114.284 114.554 0.009 0.000 3.114 218 T HA 0.157 4.514 4.350 0.011 0.000 0.240 218 T C 1.477 176.216 174.700 0.065 0.000 0.983 218 T CA 0.216 62.345 62.100 0.048 0.000 1.151 218 T CB 0.314 69.327 68.868 0.242 0.000 0.974 218 T HN 0.065 nan 8.240 nan 0.000 0.442 219 L N 0.857 122.178 121.223 0.164 0.000 2.607 219 L HA 0.441 4.788 4.340 0.011 0.000 0.228 219 L C 1.064 178.130 176.870 0.326 0.000 1.123 219 L CA -0.222 54.725 54.840 0.180 0.000 0.890 219 L CB -0.275 41.781 42.059 -0.004 0.000 1.103 219 L HN 0.433 nan 8.230 nan 0.000 0.468 220 G N 0.299 109.306 108.800 0.344 0.000 2.719 220 G HA2 -0.191 3.776 3.960 0.011 0.000 0.686 220 G HA3 -0.191 3.776 3.960 0.011 0.000 0.686 220 G C -0.241 174.858 174.900 0.331 0.000 1.201 220 G CA -0.827 44.471 45.100 0.330 0.000 0.768 220 G HN -0.047 nan 8.290 nan 0.000 0.629 221 T N 4.803 119.454 114.554 0.160 0.000 2.829 221 T HA 0.427 4.784 4.350 0.011 0.000 0.293 221 T C -1.343 173.208 174.700 -0.250 0.000 0.970 221 T CA 0.265 62.193 62.100 -0.287 0.000 1.168 221 T CB 0.906 69.641 68.868 -0.222 0.000 0.911 221 T HN 0.634 nan 8.240 nan 0.000 0.535 222 P HA 0.222 nan 4.420 nan 0.000 0.271 222 P C -0.776 176.438 177.300 -0.143 0.000 1.216 222 P CA -0.361 62.556 63.100 -0.304 0.000 0.771 222 P CB 0.739 32.095 31.700 -0.575 0.000 0.864 223 D N 0.734 121.104 120.400 -0.049 0.000 2.553 223 D HA 0.170 4.817 4.640 0.011 0.000 0.249 223 D C 0.924 177.191 176.300 -0.056 0.000 1.062 223 D CA -0.700 53.262 54.000 -0.065 0.000 1.085 223 D CB 0.404 41.191 40.800 -0.021 0.000 1.350 223 D HN 0.137 nan 8.370 nan 0.000 0.575 224 E N -0.417 119.732 120.200 -0.086 0.000 2.153 224 E HA -0.079 4.277 4.350 0.011 0.000 0.194 224 E C 2.009 178.625 176.600 0.026 0.000 0.988 224 E CA 0.750 57.111 56.400 -0.065 0.000 0.811 224 E CB -0.141 29.509 29.700 -0.083 0.000 0.746 224 E HN 0.345 nan 8.360 nan 0.000 0.466 225 V N 0.769 120.708 119.914 0.041 0.000 2.270 225 V HA -0.173 3.954 4.120 0.011 0.000 0.245 225 V C 2.452 178.625 176.094 0.131 0.000 1.043 225 V CA 1.400 63.744 62.300 0.074 0.000 1.014 225 V CB -0.534 31.325 31.823 0.060 0.000 0.645 225 V HN 0.100 nan 8.190 nan 0.000 0.447 226 V N -1.577 118.429 119.914 0.154 0.000 2.548 226 V HA -0.091 4.035 4.120 0.011 0.000 0.249 226 V C 0.491 176.804 176.094 0.365 0.000 1.055 226 V CA 1.248 63.687 62.300 0.232 0.000 1.065 226 V CB 0.265 32.229 31.823 0.235 0.000 0.681 226 V HN 0.752 nan 8.190 nan 0.000 0.462 227 W N 2.225 123.573 121.300 0.080 0.000 2.642 227 W HA 0.487 5.153 4.660 0.009 0.000 0.304 227 W C -3.259 173.271 176.519 0.018 0.000 1.023 227 W CA -3.334 54.064 57.345 0.088 0.000 1.290 227 W CB 0.893 30.409 29.460 0.092 0.000 1.190 227 W HN 0.041 nan 8.180 nan 0.000 0.374 228 P HA 0.415 nan 4.420 nan 0.000 0.276 228 P C 0.736 178.028 177.300 -0.014 0.000 1.264 228 P CA 1.131 64.285 63.100 0.089 0.000 0.769 228 P CB 1.123 32.892 31.700 0.115 0.000 0.840 229 G N 1.764 110.442 108.800 -0.203 0.000 2.367 229 G HA2 -0.236 3.731 3.960 0.011 0.000 0.181 229 G HA3 -0.236 3.731 3.960 0.011 0.000 0.181 229 G C 0.824 175.430 174.900 -0.490 0.000 1.000 229 G CA 0.122 45.063 45.100 -0.265 0.000 0.693 229 G HN 0.359 nan 8.290 nan 0.000 0.480 230 V N 0.362 119.829 119.914 -0.744 0.000 2.287 230 V HA -0.105 4.022 4.120 0.011 0.000 0.248 230 V C 2.979 178.516 176.094 -0.927 0.000 1.053 230 V CA 3.175 64.906 62.300 -0.948 0.000 1.027 230 V CB -1.915 29.327 31.823 -0.969 0.000 0.646 230 V HN 0.895 nan 8.190 nan 0.000 0.447 231 T N -1.756 112.253 114.554 -0.909 0.000 3.035 231 T HA -0.068 4.289 4.350 0.011 0.000 0.268 231 T C 1.716 176.178 174.700 -0.397 0.000 1.109 231 T CA 1.427 62.984 62.100 -0.904 0.000 1.119 231 T CB -0.493 68.038 68.868 -0.562 0.000 0.900 231 T HN 0.532 nan 8.240 nan 0.000 0.503 232 S N 0.834 116.346 115.700 -0.313 0.000 2.528 232 S HA 0.346 4.823 4.470 0.011 0.000 0.219 232 S C 0.761 175.278 174.600 -0.138 0.000 0.985 232 S CA -0.107 57.988 58.200 -0.176 0.000 0.914 232 S CB -0.423 62.692 63.200 -0.141 0.000 0.776 232 S HN 0.502 nan 8.310 nan 0.000 0.526 233 M N 1.699 121.193 119.600 -0.175 0.000 2.245 233 M HA 0.133 4.620 4.480 0.011 0.000 0.330 233 M C -1.591 174.698 176.300 -0.019 0.000 1.098 233 M CA -1.637 53.606 55.300 -0.095 0.000 1.172 233 M CB 0.004 32.530 32.600 -0.124 0.000 1.467 233 M HN -0.122 nan 8.290 nan 0.000 0.454 234 P HA -0.132 nan 4.420 nan 0.000 0.216 234 P C 0.077 177.384 177.300 0.012 0.000 1.153 234 P CA 1.354 64.450 63.100 -0.007 0.000 0.848 234 P CB 0.203 31.892 31.700 -0.018 0.000 0.787 235 D N -2.961 117.473 120.400 0.056 0.000 2.424 235 D HA 0.055 4.702 4.640 0.011 0.000 0.220 235 D C -0.181 176.187 176.300 0.113 0.000 1.150 235 D CA -0.260 53.784 54.000 0.073 0.000 0.831 235 D CB -0.213 40.647 40.800 0.100 0.000 0.981 235 D HN 0.204 nan 8.370 nan 0.000 0.500 236 Y N 1.873 122.139 120.300 -0.056 0.000 2.316 236 Y HA 0.250 4.806 4.550 0.010 0.000 0.331 236 Y C -0.175 175.455 175.900 -0.451 0.000 1.083 236 Y CA -0.267 57.724 58.100 -0.181 0.000 1.206 236 Y CB 0.560 38.937 38.460 -0.138 0.000 1.195 236 Y HN -0.377 nan 8.280 nan 0.000 0.497 237 K N 8.047 127.489 120.400 -1.597 0.000 2.292 237 K HA 0.302 4.629 4.320 0.011 0.000 0.257 237 K C -2.148 173.738 176.600 -1.189 0.000 0.940 237 K CA -1.914 53.705 56.287 -1.114 0.000 0.811 237 K CB 1.836 33.795 32.500 -0.902 0.000 1.120 237 K HN 0.387 nan 8.250 nan 0.000 0.428 238 P HA -0.204 nan 4.420 nan 0.000 0.219 238 P C 0.753 177.917 177.300 -0.227 0.000 1.146 238 P CA 1.152 64.120 63.100 -0.221 0.000 0.808 238 P CB 0.219 31.869 31.700 -0.084 0.000 0.779 239 S N -2.545 113.008 115.700 -0.245 0.000 2.561 239 S HA -0.016 4.461 4.470 0.011 0.000 0.225 239 S C 0.661 175.238 174.600 -0.039 0.000 0.977 239 S CA -0.194 57.933 58.200 -0.122 0.000 0.926 239 S CB -1.159 61.997 63.200 -0.074 0.000 0.769 239 S HN -0.146 nan 8.310 nan 0.000 0.533 240 F N 3.793 123.636 119.950 -0.178 0.000 2.623 240 F HA 0.253 4.786 4.527 0.010 0.000 0.386 240 F C -2.003 173.600 175.800 -0.328 0.000 1.068 240 F CA -2.416 55.494 58.000 -0.149 0.000 1.265 240 F CB -0.769 38.163 39.000 -0.113 0.000 1.026 240 F HN 0.086 nan 8.300 nan 0.000 0.568 241 P HA 0.054 nan 4.420 nan 0.000 0.269 241 P C -0.952 175.900 177.300 -0.746 0.000 1.215 241 P CA -0.084 62.511 63.100 -0.841 0.000 0.780 241 P CB 0.430 31.098 31.700 -1.720 0.000 0.898 242 K N 2.190 122.234 120.400 -0.594 0.000 2.356 242 K HA 0.218 4.544 4.320 0.011 0.000 0.243 242 K C -0.609 175.847 176.600 -0.240 0.000 1.072 242 K CA -0.279 55.826 56.287 -0.303 0.000 1.014 242 K CB 0.445 32.841 32.500 -0.173 0.000 1.523 242 K HN 0.470 nan 8.250 nan 0.000 0.455 243 W N 1.628 122.908 121.300 -0.032 0.000 2.315 243 W HA 0.336 5.002 4.660 0.010 0.000 0.316 243 W C 0.634 177.167 176.519 0.023 0.000 1.211 243 W CA -1.138 56.208 57.345 0.001 0.000 1.201 243 W CB 0.827 30.306 29.460 0.031 0.000 1.184 243 W HN 0.439 nan 8.180 nan 0.000 0.544 244 A N 3.648 126.615 122.820 0.245 0.000 2.425 244 A HA 0.232 4.559 4.320 0.011 0.000 0.242 244 A C 0.367 178.054 177.584 0.172 0.000 1.077 244 A CA -0.315 51.819 52.037 0.163 0.000 0.781 244 A CB 0.193 19.260 19.000 0.113 0.000 1.020 244 A HN 0.693 nan 8.150 nan 0.000 0.494 245 R N 1.201 121.787 120.500 0.145 0.000 2.389 245 R HA 0.178 4.524 4.340 0.011 0.000 0.295 245 R C -0.146 176.211 176.300 0.095 0.000 1.075 245 R CA 0.023 56.206 56.100 0.139 0.000 1.005 245 R CB 0.267 30.657 30.300 0.149 0.000 0.987 245 R HN 0.854 nan 8.270 nan 0.000 0.452 246 Q N 2.231 122.066 119.800 0.058 0.000 2.299 246 Q HA 0.063 4.410 4.340 0.011 0.000 0.246 246 Q C -0.827 175.188 176.000 0.025 0.000 0.935 246 Q CA -0.446 55.362 55.803 0.009 0.000 0.887 246 Q CB 1.059 29.761 28.738 -0.061 0.000 1.223 246 Q HN 0.571 nan 8.270 nan 0.000 0.439 247 D N 1.062 121.478 120.400 0.026 0.000 2.424 247 D HA -0.012 4.634 4.640 0.011 0.000 0.244 247 D C 0.093 176.417 176.300 0.040 0.000 1.134 247 D CA 0.220 54.262 54.000 0.071 0.000 0.881 247 D CB 0.421 41.250 40.800 0.048 0.000 1.191 247 D HN 0.414 nan 8.370 nan 0.000 0.445 248 F N 0.912 120.829 119.950 -0.054 0.000 2.365 248 F HA -0.147 4.386 4.527 0.010 0.000 0.300 248 F C 2.484 178.224 175.800 -0.099 0.000 1.090 248 F CA 0.844 58.791 58.000 -0.090 0.000 1.408 248 F CB -0.189 38.749 39.000 -0.104 0.000 1.060 248 F HN 0.319 nan 8.300 nan 0.000 0.534 249 S N -1.256 114.486 115.700 0.070 0.000 2.515 249 S HA -0.076 4.401 4.470 0.011 0.000 0.231 249 S C 1.750 176.325 174.600 -0.043 0.000 0.987 249 S CA 0.572 58.778 58.200 0.009 0.000 0.936 249 S CB -0.164 63.047 63.200 0.018 0.000 0.766 249 S HN 0.214 nan 8.310 nan 0.000 0.528 250 K N 0.591 120.947 120.400 -0.073 0.000 2.348 250 K HA 0.338 4.665 4.320 0.011 0.000 0.194 250 K C 1.780 178.283 176.600 -0.162 0.000 1.052 250 K CA 0.411 56.639 56.287 -0.097 0.000 1.004 250 K CB -0.009 32.445 32.500 -0.076 0.000 0.873 250 K HN 0.341 nan 8.250 nan 0.000 0.523 251 V N 0.874 120.639 119.914 -0.247 0.000 2.407 251 V HA -0.039 4.087 4.120 0.011 0.000 0.245 251 V C 1.131 177.040 176.094 -0.308 0.000 1.041 251 V CA 1.015 63.100 62.300 -0.357 0.000 1.040 251 V CB 0.224 31.652 31.823 -0.659 0.000 0.671 251 V HN -0.150 nan 8.190 nan 0.000 0.455 252 V N 1.042 120.803 119.914 -0.254 0.000 2.384 252 V HA 0.261 4.387 4.120 0.011 0.000 0.257 252 V C -1.799 174.214 176.094 -0.135 0.000 0.969 252 V CA -0.843 61.330 62.300 -0.212 0.000 0.910 252 V CB 0.840 32.503 31.823 -0.266 0.000 1.150 252 V HN 0.319 nan 8.190 nan 0.000 0.481 253 P HA -0.132 nan 4.420 nan 0.000 0.216 253 P C -0.967 176.302 177.300 -0.052 0.000 1.154 253 P CA 1.676 64.733 63.100 -0.071 0.000 0.865 253 P CB -0.647 31.013 31.700 -0.067 0.000 0.789 254 P HA 0.028 nan 4.420 nan 0.000 0.245 254 P C 0.154 177.445 177.300 -0.014 0.000 1.212 254 P CA 0.387 63.470 63.100 -0.029 0.000 0.774 254 P CB -0.039 31.645 31.700 -0.026 0.000 0.999 255 L N 2.748 123.950 121.223 -0.035 0.000 2.290 255 L HA 0.189 4.536 4.340 0.011 0.000 0.284 255 L C 0.601 177.479 176.870 0.013 0.000 1.078 255 L CA -0.640 54.188 54.840 -0.020 0.000 0.815 255 L CB 0.169 42.159 42.059 -0.115 0.000 1.162 255 L HN -0.053 nan 8.230 nan 0.000 0.435 256 D N 2.934 123.374 120.400 0.066 0.000 2.354 256 D HA -0.107 4.539 4.640 0.011 0.000 0.238 256 D C 0.525 176.863 176.300 0.064 0.000 1.250 256 D CA -0.227 53.818 54.000 0.075 0.000 0.911 256 D CB 0.617 41.487 40.800 0.117 0.000 1.163 256 D HN 0.725 nan 8.370 nan 0.000 0.456 257 E N -0.293 119.943 120.200 0.060 0.000 2.130 257 E HA -0.241 4.115 4.350 0.011 0.000 0.196 257 E C 1.010 177.652 176.600 0.071 0.000 0.998 257 E CA 1.529 57.959 56.400 0.050 0.000 0.806 257 E CB 0.153 29.881 29.700 0.046 0.000 0.738 257 E HN 0.372 nan 8.360 nan 0.000 0.459 258 D N -0.998 119.484 120.400 0.137 0.000 2.137 258 D HA -0.056 4.591 4.640 0.011 0.000 0.202 258 D C 1.802 178.140 176.300 0.065 0.000 0.970 258 D CA 1.153 55.291 54.000 0.230 0.000 0.837 258 D CB -0.593 40.407 40.800 0.332 0.000 0.981 258 D HN 0.323 nan 8.370 nan 0.000 0.475 259 G N 0.911 109.690 108.800 -0.035 0.000 2.418 259 G HA2 -0.269 3.697 3.960 0.011 0.000 0.217 259 G HA3 -0.269 3.697 3.960 0.011 0.000 0.217 259 G C 1.665 176.371 174.900 -0.323 0.000 1.158 259 G CA 0.359 45.145 45.100 -0.524 0.000 0.771 259 G HN 0.226 nan 8.290 nan 0.000 0.545 260 R N 0.334 120.731 120.500 -0.172 0.000 2.092 260 R HA 0.011 4.358 4.340 0.011 0.000 0.231 260 R C 2.849 178.996 176.300 -0.256 0.000 1.119 260 R CA 1.174 57.182 56.100 -0.154 0.000 0.970 260 R CB -0.550 29.728 30.300 -0.036 0.000 0.864 260 R HN 0.403 nan 8.270 nan 0.000 0.440 261 S N 1.456 117.070 115.700 -0.143 0.000 2.343 261 S HA -0.153 4.324 4.470 0.011 0.000 0.219 261 S C 1.976 176.495 174.600 -0.136 0.000 1.033 261 S CA 1.222 59.378 58.200 -0.074 0.000 1.014 261 S CB -0.232 63.056 63.200 0.145 0.000 0.915 261 S HN 0.240 nan 8.310 nan 0.000 0.435 262 L N 1.423 122.431 121.223 -0.358 0.000 2.012 262 L HA -0.016 4.331 4.340 0.011 0.000 0.210 262 L C 2.274 179.012 176.870 -0.220 0.000 1.073 262 L CA 1.984 56.505 54.840 -0.531 0.000 0.748 262 L CB -0.960 40.547 42.059 -0.919 0.000 0.891 262 L HN 0.483 nan 8.230 nan 0.000 0.431 263 L N -0.486 120.629 121.223 -0.179 0.000 2.042 263 L HA -0.217 4.129 4.340 0.011 0.000 0.210 263 L C 2.768 179.490 176.870 -0.247 0.000 1.076 263 L CA 2.265 57.030 54.840 -0.126 0.000 0.749 263 L CB -0.959 40.956 42.059 -0.239 0.000 0.893 263 L HN 0.644 nan 8.230 nan 0.000 0.432 264 S N -1.580 113.769 115.700 -0.584 0.000 2.383 264 S HA -0.246 4.231 4.470 0.011 0.000 0.227 264 S C 1.861 176.297 174.600 -0.274 0.000 1.026 264 S CA 1.198 58.907 58.200 -0.817 0.000 0.981 264 S CB -0.705 61.851 63.200 -1.073 0.000 0.818 264 S HN 0.686 nan 8.310 nan 0.000 0.472 265 Q N 0.294 120.010 119.800 -0.141 0.000 2.224 265 Q HA 0.126 4.473 4.340 0.011 0.000 0.203 265 Q C 2.209 178.233 176.000 0.040 0.000 0.970 265 Q CA 1.261 57.073 55.803 0.016 0.000 0.865 265 Q CB -0.345 28.421 28.738 0.047 0.000 0.922 265 Q HN 0.629 nan 8.270 nan 0.000 0.445 266 M N -0.134 119.463 119.600 -0.005 0.000 2.254 266 M HA -0.065 4.422 4.480 0.011 0.000 0.265 266 M C 1.084 177.380 176.300 -0.007 0.000 1.066 266 M CA 1.090 56.403 55.300 0.022 0.000 1.123 266 M CB 0.297 32.913 32.600 0.027 0.000 1.388 266 M HN 0.131 nan 8.290 nan 0.000 0.425 267 L N -1.037 120.134 121.223 -0.088 0.000 2.928 267 L HA 0.178 4.525 4.340 0.011 0.000 0.246 267 L C 0.135 177.028 176.870 0.038 0.000 1.239 267 L CA -0.455 54.251 54.840 -0.223 0.000 1.035 267 L CB -0.731 41.094 42.059 -0.390 0.000 1.360 267 L HN 0.162 nan 8.230 nan 0.000 0.529 268 H N -1.194 117.892 119.070 0.027 0.000 2.848 268 H HA -0.047 4.516 4.556 0.011 0.000 0.341 268 H C 0.731 176.082 175.328 0.039 0.000 1.060 268 H CA 0.353 56.410 56.048 0.014 0.000 1.444 268 H CB 0.732 30.495 29.762 0.003 0.000 1.446 268 H HN 0.054 nan 8.280 nan 0.000 0.583 269 Y N 1.357 121.696 120.300 0.065 0.000 2.145 269 Y HA -0.180 4.376 4.550 0.011 0.000 0.286 269 Y C 1.265 176.648 175.900 -0.861 0.000 1.145 269 Y CA 1.514 59.506 58.100 -0.181 0.000 1.148 269 Y CB -0.184 38.322 38.460 0.077 0.000 0.981 269 Y HN 0.659 nan 8.280 nan 0.000 0.507 270 D N 0.478 120.715 120.400 -0.271 0.000 2.338 270 D HA 0.068 4.714 4.640 0.011 0.000 0.255 270 D C -1.992 174.111 176.300 -0.328 0.000 1.237 270 D CA -2.152 51.471 54.000 -0.629 0.000 0.883 270 D CB 1.209 41.969 40.800 -0.067 0.000 1.087 270 D HN 0.024 nan 8.370 nan 0.000 0.485 271 P HA -0.122 nan 4.420 nan 0.000 0.220 271 P C 0.708 177.974 177.300 -0.057 0.000 1.144 271 P CA 0.786 63.817 63.100 -0.115 0.000 0.800 271 P CB 0.318 32.002 31.700 -0.027 0.000 0.772 272 N N -0.908 117.765 118.700 -0.045 0.000 2.331 272 N HA -0.069 4.678 4.740 0.011 0.000 0.180 272 N C 1.317 176.782 175.510 -0.075 0.000 1.019 272 N CA 0.958 53.992 53.050 -0.026 0.000 0.881 272 N CB -0.228 38.272 38.487 0.022 0.000 0.972 272 N HN 0.166 nan 8.380 nan 0.000 0.435 273 K N 0.499 120.803 120.400 -0.161 0.000 2.352 273 K HA 0.097 4.424 4.320 0.011 0.000 0.194 273 K C 0.610 177.028 176.600 -0.305 0.000 1.038 273 K CA -0.149 55.956 56.287 -0.304 0.000 1.023 273 K CB 0.562 32.700 32.500 -0.604 0.000 0.840 273 K HN 0.124 nan 8.250 nan 0.000 0.519 274 R N 1.735 122.135 120.500 -0.166 0.000 2.522 274 R HA 0.094 4.441 4.340 0.011 0.000 0.284 274 R C 0.063 176.363 176.300 -0.000 0.000 1.032 274 R CA -0.057 56.026 56.100 -0.028 0.000 1.049 274 R CB 0.123 30.461 30.300 0.063 0.000 0.956 274 R HN 0.038 nan 8.270 nan 0.000 0.422 275 I N 3.635 124.224 120.570 0.032 0.000 2.775 275 I HA -0.112 4.065 4.170 0.011 0.000 0.290 275 I C 0.466 176.629 176.117 0.076 0.000 1.203 275 I CA 0.659 61.994 61.300 0.057 0.000 1.433 275 I CB 0.704 38.757 38.000 0.087 0.000 1.354 275 I HN 0.795 nan 8.210 nan 0.000 0.579 276 S N 5.770 121.515 115.700 0.075 0.000 2.669 276 S HA 0.444 4.921 4.470 0.011 0.000 0.270 276 S C 1.022 175.695 174.600 0.121 0.000 1.225 276 S CA -0.180 58.075 58.200 0.092 0.000 0.991 276 S CB 1.709 64.953 63.200 0.074 0.000 0.987 276 S HN 0.772 nan 8.310 nan 0.000 0.552 277 A N 1.300 124.211 122.820 0.151 0.000 1.930 277 A HA -0.032 4.295 4.320 0.011 0.000 0.217 277 A C 2.183 179.819 177.584 0.086 0.000 1.175 277 A CA 1.615 53.724 52.037 0.120 0.000 0.627 277 A CB -0.947 18.123 19.000 0.117 0.000 0.815 277 A HN 0.941 nan 8.150 nan 0.000 0.443 278 K N -0.395 120.060 120.400 0.093 0.000 2.020 278 K HA -0.178 4.149 4.320 0.011 0.000 0.212 278 K C 2.190 178.839 176.600 0.081 0.000 1.050 278 K CA 1.533 57.861 56.287 0.068 0.000 0.929 278 K CB -0.313 32.228 32.500 0.067 0.000 0.714 278 K HN 0.408 nan 8.250 nan 0.000 0.443 279 A N 0.624 123.503 122.820 0.097 0.000 1.897 279 A HA -0.001 4.326 4.320 0.011 0.000 0.215 279 A C 2.262 179.953 177.584 0.178 0.000 1.181 279 A CA 1.538 53.645 52.037 0.117 0.000 0.620 279 A CB -0.709 18.350 19.000 0.097 0.000 0.821 279 A HN 0.454 nan 8.150 nan 0.000 0.443 280 A N 0.112 123.047 122.820 0.192 0.000 1.997 280 A HA -0.172 4.154 4.320 0.011 0.000 0.221 280 A C 2.058 179.892 177.584 0.416 0.000 1.172 280 A CA 1.689 53.898 52.037 0.287 0.000 0.645 280 A CB -0.732 18.405 19.000 0.228 0.000 0.813 280 A HN 0.514 nan 8.150 nan 0.000 0.454 281 L N -1.421 119.952 121.223 0.249 0.000 2.265 281 L HA -0.146 4.201 4.340 0.011 0.000 0.215 281 L C 2.623 179.761 176.870 0.446 0.000 1.117 281 L CA 0.889 55.865 54.840 0.227 0.000 0.782 281 L CB -0.322 41.729 42.059 -0.013 0.000 0.914 281 L HN 0.437 nan 8.230 nan 0.000 0.441 282 A N -2.389 120.644 122.820 0.354 0.000 2.275 282 A HA -0.015 4.312 4.320 0.011 0.000 0.212 282 A C 0.834 178.605 177.584 0.310 0.000 1.201 282 A CA -0.201 52.010 52.037 0.290 0.000 0.843 282 A CB -0.528 18.576 19.000 0.174 0.000 0.873 282 A HN 0.279 nan 8.150 nan 0.000 0.492 283 H N 0.853 120.126 119.070 0.340 0.000 2.815 283 H HA 0.106 4.668 4.556 0.011 0.000 0.350 283 H C -1.748 173.688 175.328 0.180 0.000 1.080 283 H CA -1.262 54.925 56.048 0.231 0.000 1.433 283 H CB 1.186 31.078 29.762 0.217 0.000 1.432 283 H HN 0.007 nan 8.280 nan 0.000 0.592 284 P HA -0.200 nan 4.420 nan 0.000 0.219 284 P C 1.397 178.798 177.300 0.169 0.000 1.144 284 P CA 0.945 64.093 63.100 0.080 0.000 0.806 284 P CB -0.252 31.434 31.700 -0.024 0.000 0.771 285 F N -0.604 119.445 119.950 0.166 0.000 2.236 285 F HA -0.160 4.374 4.527 0.011 0.000 0.302 285 F C 1.296 176.856 175.800 -0.399 0.000 1.073 285 F CA 1.407 59.271 58.000 -0.226 0.000 1.336 285 F CB -0.530 38.144 39.000 -0.543 0.000 1.040 285 F HN -0.172 nan 8.300 nan 0.000 0.507 286 F N 0.665 120.573 119.950 -0.070 0.000 2.664 286 F HA 0.107 4.641 4.527 0.011 0.000 0.303 286 F C 2.174 177.797 175.800 -0.295 0.000 1.092 286 F CA 0.104 57.907 58.000 -0.328 0.000 1.305 286 F CB -1.086 37.698 39.000 -0.359 0.000 1.054 286 F HN 0.113 nan 8.300 nan 0.000 0.565 287 Q N 0.728 120.502 119.800 -0.043 0.000 2.197 287 Q HA -0.228 4.119 4.340 0.011 0.000 0.207 287 Q C 0.274 176.218 176.000 -0.093 0.000 0.984 287 Q CA 2.063 57.839 55.803 -0.045 0.000 0.869 287 Q CB -0.615 28.106 28.738 -0.028 0.000 0.906 287 Q HN 0.445 nan 8.270 nan 0.000 0.426 288 D N 0.260 120.574 120.400 -0.145 0.000 2.571 288 D HA 0.117 4.764 4.640 0.011 0.000 0.239 288 D C 0.155 176.348 176.300 -0.179 0.000 1.267 288 D CA -0.537 53.377 54.000 -0.143 0.000 0.823 288 D CB 0.043 40.767 40.800 -0.126 0.000 1.056 288 D HN 0.112 nan 8.370 nan 0.000 0.494 289 V N 1.409 121.183 119.914 -0.233 0.000 2.872 289 V HA 0.385 4.511 4.120 0.011 0.000 0.307 289 V C 0.496 176.475 176.094 -0.191 0.000 1.072 289 V CA 1.053 63.197 62.300 -0.259 0.000 1.148 289 V CB 0.855 32.392 31.823 -0.476 0.000 0.954 289 V HN 0.607 nan 8.190 nan 0.000 0.490 290 T N 3.098 117.570 114.554 -0.137 0.000 2.565 290 T HA 0.486 4.843 4.350 0.011 0.000 0.266 290 T C -0.442 174.225 174.700 -0.055 0.000 0.905 290 T CA -0.665 61.383 62.100 -0.087 0.000 1.122 290 T CB 1.363 70.183 68.868 -0.080 0.000 1.437 290 T HN 0.646 nan 8.240 nan 0.000 0.506 291 K N 2.023 122.396 120.400 -0.044 0.000 2.827 291 K HA 0.450 4.777 4.320 0.011 0.000 0.186 291 K C -2.735 173.833 176.600 -0.053 0.000 1.093 291 K CA -1.586 54.683 56.287 -0.031 0.000 0.993 291 K CB 0.586 33.085 32.500 -0.002 0.000 1.199 291 K HN 0.407 nan 8.250 nan 0.000 0.598 292 P HA 0.078 nan 4.420 nan 0.000 0.274 292 P C -0.777 176.469 177.300 -0.090 0.000 1.246 292 P CA -0.645 62.395 63.100 -0.100 0.000 0.795 292 P CB 0.844 32.456 31.700 -0.146 0.000 1.006 293 V N 3.329 123.203 119.914 -0.067 0.000 2.407 293 V HA 0.259 4.386 4.120 0.011 0.000 0.278 293 V C -1.874 174.215 176.094 -0.009 0.000 1.037 293 V CA -1.544 60.737 62.300 -0.032 0.000 0.900 293 V CB 0.812 32.628 31.823 -0.011 0.000 0.983 293 V HN 0.637 nan 8.190 nan 0.000 0.459 294 P HA 0.087 nan 4.420 nan 0.000 0.266 294 P C -0.374 177.101 177.300 0.292 0.000 1.195 294 P CA 0.145 63.323 63.100 0.131 0.000 0.768 294 P CB 0.364 32.031 31.700 -0.055 0.000 0.838 295 H N 1.703 120.893 119.070 0.201 0.000 2.486 295 H HA 0.511 5.073 4.556 0.011 0.000 0.284 295 H C -0.347 175.085 175.328 0.173 0.000 1.103 295 H CA -0.621 55.514 56.048 0.145 0.000 1.089 295 H CB -0.552 29.269 29.762 0.099 0.000 1.603 295 H HN 0.208 nan 8.280 nan 0.000 0.557 296 L N 1.097 122.451 121.223 0.218 0.000 2.371 296 L HA 0.503 4.849 4.340 0.011 0.000 0.262 296 L C -0.113 176.858 176.870 0.168 0.000 1.006 296 L CA -1.059 53.857 54.840 0.126 0.000 0.818 296 L CB 2.435 44.521 42.059 0.045 0.000 1.354 296 L HN -0.000 nan 8.230 nan 0.000 0.415 297 R N 0.000 120.561 120.500 0.101 0.000 2.786 297 R HA 0.000 4.347 4.340 0.011 0.000 0.208 297 R CA 0.000 56.159 56.100 0.098 0.000 0.921 297 R CB 0.000 30.340 30.300 0.066 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535