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 1h1q_1_C 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 TKPVPHL 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 0.000 174.582 174.600 -0.030 0.000 1.055 0 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 0 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 1 M N 3.035 122.596 119.600 -0.064 0.000 2.494 1 M HA 0.258 4.738 4.480 0.000 0.000 0.232 1 M C 1.630 177.918 176.300 -0.020 0.000 1.137 1 M CA 0.719 55.994 55.300 -0.043 0.000 1.012 1 M CB -0.765 31.700 32.600 -0.224 0.000 1.567 1 M HN 0.700 nan 8.290 nan 0.000 0.486 2 E N 1.880 122.048 120.200 -0.053 0.000 2.086 2 E HA -0.254 4.096 4.350 0.000 0.000 0.205 2 E C 0.952 177.479 176.600 -0.121 0.000 1.027 2 E CA 1.885 58.242 56.400 -0.072 0.000 0.830 2 E CB -0.294 29.365 29.700 -0.068 0.000 0.751 2 E HN 0.504 nan 8.360 nan 0.000 0.456 3 N N -0.050 118.518 118.700 -0.221 0.000 2.571 3 N HA -0.015 4.725 4.740 0.000 0.000 0.189 3 N C -0.473 174.722 175.510 -0.526 0.000 1.154 3 N CA 0.525 53.348 53.050 -0.379 0.000 0.907 3 N CB -0.027 38.160 38.487 -0.499 0.000 0.977 3 N HN 0.107 nan 8.380 nan 0.000 0.449 4 F N 1.014 120.907 119.950 -0.096 0.000 2.420 4 F HA 0.292 4.819 4.527 0.000 0.000 0.342 4 F C 0.661 176.408 175.800 -0.089 0.000 1.113 4 F CA -0.905 57.038 58.000 -0.094 0.000 1.059 4 F CB 1.370 40.298 39.000 -0.120 0.000 1.128 4 F HN -0.226 nan 8.300 nan 0.000 0.475 5 Q N 3.531 123.399 119.800 0.113 0.000 2.325 5 Q HA 0.308 4.648 4.340 0.000 0.000 0.262 5 Q C -0.954 175.078 176.000 0.052 0.000 0.968 5 Q CA -0.624 55.206 55.803 0.045 0.000 0.877 5 Q CB 0.972 29.717 28.738 0.012 0.000 1.253 5 Q HN 0.441 nan 8.270 nan 0.000 0.448 6 K N 2.900 123.310 120.400 0.016 0.000 2.276 6 K HA 0.155 4.475 4.320 0.000 0.000 0.283 6 K C -0.072 176.558 176.600 0.049 0.000 1.044 6 K CA -0.217 56.078 56.287 0.014 0.000 0.944 6 K CB 1.355 33.804 32.500 -0.085 0.000 1.012 6 K HN 0.497 nan 8.250 nan 0.000 0.472 7 V N 1.724 121.681 119.914 0.071 0.000 2.690 7 V HA -0.029 4.091 4.120 0.000 0.000 0.240 7 V C 0.386 176.524 176.094 0.072 0.000 1.078 7 V CA 0.890 63.217 62.300 0.046 0.000 1.102 7 V CB -0.030 31.791 31.823 -0.003 0.000 0.800 7 V HN 0.929 nan 8.190 nan 0.000 0.479 8 E N 0.193 120.462 120.200 0.115 0.000 2.380 8 E HA 0.239 4.589 4.350 0.000 0.000 0.281 8 E C -1.218 175.445 176.600 0.105 0.000 0.999 8 E CA -0.781 55.678 56.400 0.099 0.000 0.800 8 E CB 1.793 31.522 29.700 0.048 0.000 1.228 8 E HN 0.093 nan 8.360 nan 0.000 0.436 9 K N 3.114 123.516 120.400 0.004 0.000 2.350 9 K HA 0.203 4.523 4.320 0.000 0.000 0.279 9 K C 0.260 176.752 176.600 -0.181 0.000 1.027 9 K CA -0.175 55.946 56.287 -0.276 0.000 0.969 9 K CB 0.616 32.924 32.500 -0.321 0.000 0.954 9 K HN 0.635 nan 8.250 nan 0.000 0.474 10 I N 1.840 122.284 120.570 -0.209 0.000 3.172 10 I HA 0.164 4.335 4.170 0.000 0.000 0.278 10 I C 1.091 177.130 176.117 -0.129 0.000 1.174 10 I CA 0.433 61.669 61.300 -0.106 0.000 1.445 10 I CB 0.527 38.501 38.000 -0.043 0.000 1.175 10 I HN 0.901 nan 8.210 nan 0.000 0.447 11 G N 1.068 109.760 108.800 -0.179 0.000 2.327 11 G HA2 0.213 4.173 3.960 0.000 0.000 0.291 11 G HA3 0.213 4.173 3.960 0.000 0.000 0.291 11 G C -1.821 172.975 174.900 -0.172 0.000 1.290 11 G CA -0.756 44.252 45.100 -0.154 0.000 0.857 11 G HN 0.115 nan 8.290 nan 0.000 0.520 12 E N -0.273 119.844 120.200 -0.139 0.000 2.260 12 E HA 0.580 4.930 4.350 0.000 0.000 0.266 12 E C 0.269 176.800 176.600 -0.115 0.000 0.887 12 E CA -0.686 55.635 56.400 -0.131 0.000 0.777 12 E CB 2.305 31.943 29.700 -0.104 0.000 1.205 12 E HN 0.820 nan 8.360 nan 0.000 0.414 13 G N 0.645 109.369 108.800 -0.127 0.000 2.849 13 G HA2 0.082 4.043 3.960 0.000 0.000 0.174 13 G HA3 0.082 4.043 3.960 0.000 0.000 0.174 13 G C 0.922 175.793 174.900 -0.047 0.000 1.370 13 G CA 0.316 45.357 45.100 -0.098 0.000 1.040 13 G HN 0.480 nan 8.290 nan 0.000 0.582 14 T N -1.589 112.968 114.554 0.004 0.000 2.822 14 T HA -0.057 4.294 4.350 0.000 0.000 0.270 14 T C 0.561 175.375 174.700 0.191 0.000 1.064 14 T CA 2.087 64.234 62.100 0.080 0.000 1.131 14 T CB -0.528 68.385 68.868 0.074 0.000 0.858 14 T HN 0.789 nan 8.240 nan 0.000 0.483 15 Y N -2.289 117.991 120.300 -0.033 0.000 2.670 15 Y HA 0.595 5.145 4.550 0.000 0.000 0.334 15 Y C 0.354 176.241 175.900 -0.022 0.000 1.185 15 Y CA -1.575 56.511 58.100 -0.023 0.000 1.053 15 Y CB 0.847 39.299 38.460 -0.013 0.000 1.298 15 Y HN 0.299 nan 8.280 nan 0.000 0.459 16 G N 0.243 108.975 108.800 -0.114 0.000 2.707 16 G HA2 0.013 3.973 3.960 0.000 0.000 0.279 16 G HA3 0.013 3.973 3.960 0.000 0.000 0.279 16 G C -1.332 173.462 174.900 -0.177 0.000 1.345 16 G CA -0.037 44.953 45.100 -0.183 0.000 0.912 16 G HN 1.313 nan 8.290 nan 0.000 0.563 17 V N -0.800 119.037 119.914 -0.128 0.000 2.680 17 V HA 0.638 4.758 4.120 0.000 0.000 0.309 17 V C 0.343 176.383 176.094 -0.091 0.000 1.052 17 V CA -0.792 61.434 62.300 -0.124 0.000 0.908 17 V CB 1.875 33.644 31.823 -0.091 0.000 1.001 17 V HN 0.902 nan 8.190 nan 0.000 0.431 18 V N 4.101 123.906 119.914 -0.180 0.000 2.417 18 V HA 0.544 4.664 4.120 0.000 0.000 0.291 18 V C -1.074 174.884 176.094 -0.227 0.000 1.024 18 V CA -0.574 61.670 62.300 -0.093 0.000 0.861 18 V CB 1.356 33.119 31.823 -0.100 0.000 0.985 18 V HN 0.755 nan 8.190 nan 0.000 0.436 19 Y N 2.302 122.621 120.300 0.031 0.000 2.549 19 Y HA 0.520 5.070 4.550 0.000 0.000 0.339 19 Y C 0.275 176.216 175.900 0.070 0.000 1.053 19 Y CA -1.012 57.115 58.100 0.045 0.000 1.105 19 Y CB 1.694 40.179 38.460 0.042 0.000 1.258 19 Y HN 0.492 nan 8.280 nan 0.000 0.478 20 K N 1.593 122.118 120.400 0.209 0.000 2.249 20 K HA 0.775 5.095 4.320 0.000 0.000 0.280 20 K C -1.104 175.520 176.600 0.039 0.000 1.033 20 K CA -0.198 56.130 56.287 0.069 0.000 0.946 20 K CB 0.494 32.952 32.500 -0.069 0.000 1.005 20 K HN 0.802 nan 8.250 nan 0.000 0.469 21 A N 4.201 127.012 122.820 -0.015 0.000 2.556 21 A HA 0.569 4.889 4.320 0.000 0.000 0.294 21 A C -1.270 176.340 177.584 0.042 0.000 1.091 21 A CA -0.930 51.129 52.037 0.036 0.000 0.704 21 A CB 1.452 20.493 19.000 0.069 0.000 1.300 21 A HN 0.796 nan 8.150 nan 0.000 0.406 22 R N 1.430 121.986 120.500 0.092 0.000 2.387 22 R HA 0.291 4.631 4.340 0.000 0.000 0.314 22 R C -0.862 175.496 176.300 0.097 0.000 0.958 22 R CA -0.785 55.358 56.100 0.073 0.000 0.846 22 R CB 1.338 31.641 30.300 0.005 0.000 1.147 22 R HN 0.747 nan 8.270 nan 0.000 0.447 23 N N 2.675 121.390 118.700 0.025 0.000 2.411 23 N HA 0.014 4.755 4.740 0.000 0.000 0.259 23 N C 0.174 175.584 175.510 -0.167 0.000 1.103 23 N CA 0.254 53.172 53.050 -0.220 0.000 0.954 23 N CB 1.035 39.409 38.487 -0.188 0.000 1.085 23 N HN 0.491 nan 8.380 nan 0.000 0.485 24 K N 3.079 123.352 120.400 -0.211 0.000 2.366 24 K HA 0.068 4.388 4.320 0.000 0.000 0.198 24 K C 1.447 177.975 176.600 -0.121 0.000 1.044 24 K CA 0.640 56.847 56.287 -0.134 0.000 0.973 24 K CB 0.435 32.863 32.500 -0.121 0.000 0.767 24 K HN 0.497 nan 8.250 nan 0.000 0.475 25 L N 0.280 121.413 121.223 -0.150 0.000 2.127 25 L HA -0.088 4.252 4.340 0.000 0.000 0.203 25 L C 2.622 179.443 176.870 -0.081 0.000 1.080 25 L CA 1.384 56.158 54.840 -0.109 0.000 0.768 25 L CB -0.365 41.621 42.059 -0.122 0.000 0.924 25 L HN 0.286 nan 8.230 nan 0.000 0.444 26 T N -4.561 109.941 114.554 -0.087 0.000 3.039 26 T HA 0.219 4.569 4.350 0.000 0.000 0.250 26 T C 1.531 176.207 174.700 -0.039 0.000 1.052 26 T CA 0.740 62.806 62.100 -0.056 0.000 1.125 26 T CB 0.790 69.628 68.868 -0.051 0.000 0.908 26 T HN 0.416 nan 8.240 nan 0.000 0.473 27 G N 1.056 109.830 108.800 -0.044 0.000 2.234 27 G HA2 -0.239 3.722 3.960 0.000 0.000 0.235 27 G HA3 -0.239 3.722 3.960 0.000 0.000 0.235 27 G C -0.096 174.801 174.900 -0.005 0.000 0.997 27 G CA 0.162 45.248 45.100 -0.024 0.000 0.623 27 G HN 0.791 nan 8.290 nan 0.000 0.514 28 E N 0.554 120.760 120.200 0.010 0.000 2.452 28 E HA 0.342 4.692 4.350 0.000 0.000 0.261 28 E C 0.023 176.656 176.600 0.055 0.000 0.987 28 E CA 0.032 56.461 56.400 0.048 0.000 0.926 28 E CB 0.618 30.364 29.700 0.077 0.000 0.934 28 E HN 0.171 nan 8.360 nan 0.000 0.452 29 V N 5.976 125.911 119.914 0.034 0.000 2.398 29 V HA 0.314 4.434 4.120 0.000 0.000 0.286 29 V C 0.205 176.326 176.094 0.045 0.000 1.026 29 V CA -0.391 61.874 62.300 -0.058 0.000 0.868 29 V CB 1.055 32.731 31.823 -0.246 0.000 0.982 29 V HN 0.541 nan 8.190 nan 0.000 0.443 30 V N 2.243 122.193 119.914 0.061 0.000 3.156 30 V HA 1.046 5.166 4.120 0.000 0.000 0.311 30 V C -0.242 175.989 176.094 0.228 0.000 1.208 30 V CA -0.985 61.429 62.300 0.190 0.000 1.063 30 V CB 2.198 34.113 31.823 0.154 0.000 1.098 30 V HN 1.017 nan 8.190 nan 0.000 0.452 31 A N 2.063 125.067 122.820 0.307 0.000 2.310 31 A HA 0.818 5.139 4.320 0.000 0.000 0.304 31 A C -0.711 177.040 177.584 0.278 0.000 1.231 31 A CA -0.554 51.674 52.037 0.319 0.000 0.799 31 A CB 0.274 19.460 19.000 0.310 0.000 1.162 31 A HN 0.921 nan 8.150 nan 0.000 0.486 32 L N 2.361 123.705 121.223 0.200 0.000 2.292 32 L HA 0.410 4.751 4.340 0.000 0.000 0.284 32 L C 0.659 177.681 176.870 0.254 0.000 1.065 32 L CA -0.270 54.678 54.840 0.179 0.000 0.806 32 L CB 1.265 43.382 42.059 0.097 0.000 1.175 32 L HN 0.618 nan 8.230 nan 0.000 0.431 33 K N 4.614 125.143 120.400 0.216 0.000 2.347 33 K HA 0.190 4.510 4.320 0.000 0.000 0.262 33 K C -0.620 175.938 176.600 -0.071 0.000 1.052 33 K CA -0.621 55.725 56.287 0.099 0.000 0.946 33 K CB 0.736 33.330 32.500 0.157 0.000 1.220 33 K HN 0.384 nan 8.250 nan 0.000 0.450 34 K N 5.458 125.781 120.400 -0.128 0.000 2.285 34 K HA 0.204 4.524 4.320 0.000 0.000 0.286 34 K C -0.748 175.699 176.600 -0.256 0.000 1.072 34 K CA -0.372 55.669 56.287 -0.411 0.000 0.913 34 K CB 0.382 32.739 32.500 -0.240 0.000 1.067 34 K HN 0.556 nan 8.250 nan 0.000 0.479 35 I N 6.216 126.629 120.570 -0.262 0.000 2.428 35 I HA 0.224 4.394 4.170 0.000 0.000 0.279 35 I C 0.275 176.360 176.117 -0.053 0.000 1.040 35 I CA -0.557 60.700 61.300 -0.072 0.000 1.171 35 I CB 1.074 39.111 38.000 0.060 0.000 1.312 35 I HN 0.302 nan 8.210 nan 0.000 0.470 36 R N 6.461 126.945 120.500 -0.027 0.000 2.473 36 R HA 0.194 4.534 4.340 0.000 0.000 0.315 36 R C -0.465 175.850 176.300 0.024 0.000 0.972 36 R CA 0.040 56.138 56.100 -0.002 0.000 1.047 36 R CB 0.055 30.362 30.300 0.012 0.000 0.932 36 R HN 0.526 nan 8.270 nan 0.000 0.411 37 L N 2.467 123.707 121.223 0.028 0.000 2.456 37 L HA 0.211 4.551 4.340 0.000 0.000 0.257 37 L C 0.231 177.119 176.870 0.029 0.000 1.162 37 L CA -0.130 54.733 54.840 0.038 0.000 0.808 37 L CB 0.697 42.784 42.059 0.047 0.000 1.136 37 L HN 0.463 nan 8.230 nan 0.000 0.466 38 D N 0.066 120.482 120.400 0.026 0.000 2.364 38 D HA 0.180 4.820 4.640 0.000 0.000 0.251 38 D C -0.650 175.659 176.300 0.016 0.000 1.282 38 D CA -0.275 53.737 54.000 0.020 0.000 0.927 38 D CB 1.302 42.115 40.800 0.020 0.000 1.267 38 D HN 0.411 nan 8.370 nan 0.000 0.531 39 T N 0.271 114.833 114.554 0.012 0.000 2.903 39 T HA 0.216 4.566 4.350 0.000 0.000 0.314 39 T C 0.539 175.244 174.700 0.009 0.000 1.078 39 T CA -0.451 61.654 62.100 0.009 0.000 1.114 39 T CB 0.381 69.252 68.868 0.004 0.000 0.987 39 T HN 0.433 nan 8.240 nan 0.000 0.548 40 E N -0.989 119.216 120.200 0.008 0.000 2.252 40 E HA -0.215 4.135 4.350 0.000 0.000 0.218 40 E C 0.091 176.696 176.600 0.008 0.000 1.253 40 E CA 1.163 57.568 56.400 0.007 0.000 0.705 40 E CB -2.773 26.930 29.700 0.006 0.000 1.172 40 E HN 0.752 nan 8.360 nan 0.000 0.369 41 T N -1.483 113.077 114.554 0.010 0.000 2.168 41 T HA 0.338 4.689 4.350 0.000 0.000 0.169 41 T C 0.259 174.965 174.700 0.010 0.000 0.707 41 T CA -0.122 61.984 62.100 0.010 0.000 1.189 41 T CB -0.020 68.856 68.868 0.012 0.000 2.706 41 T HN 0.036 nan 8.240 nan 0.000 0.405 42 E N 0.336 120.542 120.200 0.011 0.000 2.526 42 E HA 0.474 4.825 4.350 0.000 0.000 0.208 42 E C 0.771 177.378 176.600 0.011 0.000 0.997 42 E CA 0.704 57.110 56.400 0.009 0.000 0.961 42 E CB 0.137 29.841 29.700 0.006 0.000 1.030 42 E HN 0.891 nan 8.360 nan 0.000 0.483 43 G N -0.119 108.690 108.800 0.015 0.000 2.498 43 G HA2 -0.299 3.661 3.960 0.000 0.000 0.245 43 G HA3 -0.299 3.661 3.960 0.000 0.000 0.245 43 G C -0.401 174.516 174.900 0.027 0.000 1.204 43 G CA -0.326 44.787 45.100 0.021 0.000 0.933 43 G HN 0.181 nan 8.290 nan 0.000 0.574 44 V N 4.037 123.973 119.914 0.036 0.000 2.439 44 V HA 0.388 4.509 4.120 0.000 0.000 0.271 44 V C -1.034 175.063 176.094 0.005 0.000 1.040 44 V CA -0.339 61.985 62.300 0.041 0.000 1.002 44 V CB 0.649 32.511 31.823 0.066 0.000 1.000 44 V HN 0.697 nan 8.190 nan 0.000 0.477 45 P HA 0.065 nan 4.420 nan 0.000 0.267 45 P C 0.972 178.212 177.300 -0.099 0.000 1.200 45 P CA 0.034 63.097 63.100 -0.061 0.000 0.772 45 P CB 0.719 32.365 31.700 -0.090 0.000 0.855 46 S N 0.475 116.117 115.700 -0.097 0.000 2.423 46 S HA -0.167 4.303 4.470 0.000 0.000 0.231 46 S C 1.920 176.419 174.600 -0.167 0.000 1.014 46 S CA 1.541 59.684 58.200 -0.096 0.000 0.965 46 S CB -1.584 61.581 63.200 -0.059 0.000 0.785 46 S HN 0.664 nan 8.310 nan 0.000 0.495 47 T N 1.367 115.756 114.554 -0.276 0.000 2.759 47 T HA -0.059 4.291 4.350 0.000 0.000 0.269 47 T C 1.849 176.204 174.700 -0.574 0.000 1.042 47 T CA 1.764 63.588 62.100 -0.460 0.000 1.140 47 T CB -0.838 67.638 68.868 -0.653 0.000 0.864 47 T HN 0.591 nan 8.240 nan 0.000 0.455 48 A N 0.792 123.282 122.820 -0.551 0.000 1.874 48 A HA 0.260 4.580 4.320 0.000 0.000 0.214 48 A C 2.405 179.942 177.584 -0.078 0.000 1.189 48 A CA 1.021 52.934 52.037 -0.208 0.000 0.615 48 A CB -0.735 18.262 19.000 -0.004 0.000 0.830 48 A HN 0.584 nan 8.150 nan 0.000 0.443 49 I N -0.419 120.098 120.570 -0.088 0.000 2.185 49 I HA -0.358 3.812 4.170 0.000 0.000 0.246 49 I C 2.840 178.931 176.117 -0.044 0.000 1.088 49 I CA 1.688 62.955 61.300 -0.055 0.000 1.347 49 I CB -0.250 37.723 38.000 -0.045 0.000 1.041 49 I HN 0.317 nan 8.210 nan 0.000 0.415 50 R N 0.037 120.506 120.500 -0.052 0.000 2.057 50 R HA -0.157 4.183 4.340 0.000 0.000 0.229 50 R C 2.278 178.586 176.300 0.014 0.000 1.136 50 R CA 1.339 57.427 56.100 -0.020 0.000 0.952 50 R CB -0.371 29.914 30.300 -0.025 0.000 0.848 50 R HN 0.368 nan 8.270 nan 0.000 0.430 51 E N 0.961 121.181 120.200 0.033 0.000 2.097 51 E HA -0.219 4.132 4.350 0.000 0.000 0.196 51 E C 1.882 178.517 176.600 0.059 0.000 1.000 51 E CA 1.346 57.816 56.400 0.117 0.000 0.804 51 E CB -0.013 29.833 29.700 0.244 0.000 0.740 51 E HN 0.270 nan 8.360 nan 0.000 0.454 52 I N 0.560 121.147 120.570 0.028 0.000 2.193 52 I HA -0.254 3.916 4.170 0.000 0.000 0.240 52 I C 2.747 178.835 176.117 -0.049 0.000 1.084 52 I CA 1.288 62.574 61.300 -0.023 0.000 1.365 52 I CB -0.364 37.607 38.000 -0.049 0.000 1.064 52 I HN 0.179 nan 8.210 nan 0.000 0.410 53 S N 1.392 117.068 115.700 -0.040 0.000 2.368 53 S HA -0.083 4.387 4.470 0.000 0.000 0.224 53 S C 2.018 176.592 174.600 -0.042 0.000 1.029 53 S CA 0.846 59.022 58.200 -0.041 0.000 0.988 53 S CB -0.861 62.322 63.200 -0.029 0.000 0.838 53 S HN 0.376 nan 8.310 nan 0.000 0.462 54 L N 0.024 121.226 121.223 -0.035 0.000 2.027 54 L HA 0.065 4.405 4.340 0.000 0.000 0.206 54 L C 2.532 179.330 176.870 -0.121 0.000 1.074 54 L CA 0.761 55.577 54.840 -0.041 0.000 0.745 54 L CB -0.627 41.441 42.059 0.015 0.000 0.898 54 L HN 0.301 nan 8.230 nan 0.000 0.433 55 L N 0.008 121.118 121.223 -0.188 0.000 2.465 55 L HA -0.102 4.239 4.340 0.000 0.000 0.224 55 L C 2.233 179.004 176.870 -0.166 0.000 1.145 55 L CA 1.495 56.164 54.840 -0.285 0.000 0.834 55 L CB -0.616 41.286 42.059 -0.262 0.000 0.944 55 L HN 0.124 nan 8.230 nan 0.000 0.451 56 K N -1.093 119.240 120.400 -0.112 0.000 2.305 56 K HA -0.051 4.269 4.320 0.000 0.000 0.199 56 K C 1.698 178.261 176.600 -0.061 0.000 1.047 56 K CA 0.744 56.980 56.287 -0.083 0.000 0.976 56 K CB 0.188 32.646 32.500 -0.071 0.000 0.765 56 K HN 0.402 nan 8.250 nan 0.000 0.474 57 E N 0.550 120.716 120.200 -0.057 0.000 2.102 57 E HA 0.044 4.394 4.350 0.000 0.000 0.190 57 E C 0.053 176.641 176.600 -0.019 0.000 0.971 57 E CA 0.177 56.560 56.400 -0.028 0.000 0.821 57 E CB 0.291 29.980 29.700 -0.018 0.000 0.777 57 E HN 0.136 nan 8.360 nan 0.000 0.460 58 L N 2.609 123.806 121.223 -0.043 0.000 2.369 58 L HA 0.181 4.521 4.340 0.000 0.000 0.279 58 L C 0.227 177.065 176.870 -0.053 0.000 1.108 58 L CA 0.030 54.903 54.840 0.055 0.000 0.852 58 L CB 0.043 42.101 42.059 -0.001 0.000 1.169 58 L HN 0.109 nan 8.230 nan 0.000 0.452 59 N N 3.624 122.239 118.700 -0.141 0.000 2.727 59 N HA 0.179 4.919 4.740 0.000 0.000 0.252 59 N C -1.253 174.034 175.510 -0.372 0.000 1.283 59 N CA -0.488 52.443 53.050 -0.199 0.000 0.782 59 N CB 0.817 39.241 38.487 -0.105 0.000 1.199 59 N HN 0.771 nan 8.380 nan 0.000 0.520 60 H N 1.895 120.665 119.070 -0.499 0.000 2.821 60 H HA 0.455 5.011 4.556 0.000 0.000 0.373 60 H C -1.694 173.458 175.328 -0.292 0.000 1.165 60 H CA -1.653 54.051 56.048 -0.574 0.000 1.154 60 H CB 2.194 31.428 29.762 -0.879 0.000 1.765 60 H HN 0.168 nan 8.280 nan 0.000 0.549 61 P HA -0.120 nan 4.420 nan 0.000 0.219 61 P C -0.155 177.163 177.300 0.031 0.000 1.146 61 P CA 1.321 64.330 63.100 -0.153 0.000 0.808 61 P CB 0.252 31.807 31.700 -0.241 0.000 0.779 62 N N -0.969 117.890 118.700 0.265 0.000 2.235 62 N HA 0.200 4.940 4.740 0.000 0.000 0.209 62 N C 0.089 175.636 175.510 0.062 0.000 1.122 62 N CA -0.107 53.019 53.050 0.125 0.000 0.845 62 N CB 0.246 38.779 38.487 0.076 0.000 1.004 62 N HN 0.149 nan 8.380 nan 0.000 0.499 63 I N 1.471 122.081 120.570 0.067 0.000 2.355 63 I HA 0.232 4.402 4.170 0.000 0.000 0.288 63 I C 0.069 176.217 176.117 0.052 0.000 0.999 63 I CA -1.008 60.335 61.300 0.072 0.000 1.163 63 I CB 1.480 39.493 38.000 0.020 0.000 1.316 63 I HN -0.217 nan 8.210 nan 0.000 0.454 64 V N 6.010 125.977 119.914 0.089 0.000 2.872 64 V HA -0.140 3.980 4.120 0.000 0.000 0.302 64 V C 0.727 176.885 176.094 0.107 0.000 1.166 64 V CA 0.311 62.654 62.300 0.072 0.000 1.298 64 V CB -0.041 31.804 31.823 0.037 0.000 0.894 64 V HN 0.705 nan 8.190 nan 0.000 0.509 65 K N 3.248 123.725 120.400 0.127 0.000 2.276 65 K HA 0.366 4.686 4.320 0.000 0.000 0.285 65 K C -0.674 176.023 176.600 0.161 0.000 1.062 65 K CA -0.808 55.540 56.287 0.101 0.000 0.918 65 K CB 0.868 33.400 32.500 0.053 0.000 1.055 65 K HN 0.511 nan 8.250 nan 0.000 0.477 66 L N 6.878 128.108 121.223 0.011 0.000 2.342 66 L HA 0.135 4.475 4.340 0.000 0.000 0.285 66 L C 0.397 177.148 176.870 -0.198 0.000 1.095 66 L CA 0.413 55.092 54.840 -0.269 0.000 0.843 66 L CB 0.368 42.257 42.059 -0.285 0.000 1.201 66 L HN 0.808 nan 8.230 nan 0.000 0.445 67 L N 2.712 123.820 121.223 -0.191 0.000 2.127 67 L HA 0.229 4.569 4.340 0.000 0.000 0.203 67 L C 0.307 177.121 176.870 -0.093 0.000 1.080 67 L CA 0.565 55.351 54.840 -0.089 0.000 0.768 67 L CB -0.109 41.940 42.059 -0.017 0.000 0.924 67 L HN 0.629 nan 8.230 nan 0.000 0.444 68 D N -2.197 118.118 120.400 -0.140 0.000 2.622 68 D HA 0.327 4.968 4.640 0.000 0.000 0.255 68 D C -1.440 174.784 176.300 -0.127 0.000 1.246 68 D CA -0.293 53.652 54.000 -0.092 0.000 0.795 68 D CB 2.624 43.414 40.800 -0.018 0.000 1.369 68 D HN -0.356 nan 8.370 nan 0.000 0.425 69 V N 2.702 122.568 119.914 -0.081 0.000 2.325 69 V HA 0.414 4.534 4.120 0.000 0.000 0.280 69 V C 0.015 176.114 176.094 0.008 0.000 1.016 69 V CA -0.562 61.694 62.300 -0.074 0.000 0.818 69 V CB 0.955 32.706 31.823 -0.120 0.000 1.019 69 V HN 0.414 nan 8.190 nan 0.000 0.434 70 I N 4.299 124.912 120.570 0.073 0.000 2.337 70 I HA 0.256 4.426 4.170 0.000 0.000 0.291 70 I C 0.571 176.817 176.117 0.215 0.000 1.046 70 I CA 0.061 61.434 61.300 0.122 0.000 1.324 70 I CB 0.286 38.332 38.000 0.078 0.000 1.409 70 I HN 0.590 nan 8.210 nan 0.000 0.494 71 H N 6.090 125.196 119.070 0.061 0.000 2.702 71 H HA 0.269 4.825 4.556 0.000 0.000 0.252 71 H C -0.213 175.149 175.328 0.056 0.000 1.493 71 H CA -0.617 55.466 56.048 0.057 0.000 1.273 71 H CB 0.353 30.134 29.762 0.033 0.000 1.537 71 H HN 0.609 nan 8.280 nan 0.000 0.547 72 T N 1.208 115.844 114.554 0.135 0.000 2.788 72 T HA -0.061 4.289 4.350 0.000 0.000 0.280 72 T C 1.431 176.091 174.700 -0.066 0.000 0.984 72 T CA -0.622 61.498 62.100 0.034 0.000 0.972 72 T CB 1.651 70.583 68.868 0.107 0.000 1.039 72 T HN 0.670 nan 8.240 nan 0.000 0.530 73 E N 0.145 120.316 120.200 -0.049 0.000 2.076 73 E HA -0.124 4.227 4.350 0.000 0.000 0.190 73 E C 1.412 178.001 176.600 -0.018 0.000 0.979 73 E CA 1.062 57.427 56.400 -0.059 0.000 0.807 73 E CB 0.023 29.701 29.700 -0.037 0.000 0.761 73 E HN 0.613 nan 8.360 nan 0.000 0.454 74 N N -0.051 118.658 118.700 0.014 0.000 2.240 74 N HA -0.000 4.740 4.740 0.000 0.000 0.187 74 N C -0.104 175.435 175.510 0.049 0.000 1.042 74 N CA 0.776 53.845 53.050 0.032 0.000 0.861 74 N CB 0.097 38.611 38.487 0.043 0.000 1.026 74 N HN -0.136 nan 8.380 nan 0.000 0.441 75 K N -0.277 120.175 120.400 0.086 0.000 2.295 75 K HA 0.604 4.925 4.320 0.000 0.000 0.239 75 K C -1.458 175.222 176.600 0.132 0.000 0.991 75 K CA -0.772 55.563 56.287 0.080 0.000 0.845 75 K CB 1.930 34.489 32.500 0.099 0.000 1.197 75 K HN 0.019 nan 8.250 nan 0.000 0.441 76 L N 1.085 122.330 121.223 0.036 0.000 2.409 76 L HA 0.492 4.833 4.340 0.000 0.000 0.272 76 L C -1.877 174.930 176.870 -0.106 0.000 0.980 76 L CA -0.282 54.624 54.840 0.109 0.000 0.826 76 L CB 0.908 43.050 42.059 0.139 0.000 1.268 76 L HN 0.574 nan 8.230 nan 0.000 0.407 77 Y N 4.922 125.232 120.300 0.017 0.000 2.377 77 Y HA 0.598 5.148 4.550 0.000 0.000 0.339 77 Y C -0.361 175.490 175.900 -0.080 0.000 1.011 77 Y CA -0.729 57.348 58.100 -0.037 0.000 1.093 77 Y CB 1.886 40.289 38.460 -0.095 0.000 1.201 77 Y HN 0.402 nan 8.280 nan 0.000 0.455 78 L N 4.487 125.713 121.223 0.006 0.000 2.295 78 L HA 0.512 4.852 4.340 0.000 0.000 0.285 78 L C -0.861 175.885 176.870 -0.206 0.000 1.035 78 L CA -1.075 53.675 54.840 -0.150 0.000 0.806 78 L CB 1.234 43.207 42.059 -0.143 0.000 1.214 78 L HN 0.324 nan 8.230 nan 0.000 0.426 79 V N 3.932 123.650 119.914 -0.326 0.000 2.347 79 V HA 0.406 4.526 4.120 0.000 0.000 0.280 79 V C -0.319 175.588 176.094 -0.311 0.000 1.021 79 V CA -0.269 61.885 62.300 -0.243 0.000 0.847 79 V CB 0.951 32.660 31.823 -0.190 0.000 0.990 79 V HN 0.391 nan 8.190 nan 0.000 0.444 80 F N 2.145 122.096 119.950 0.002 0.000 2.538 80 F HA 0.498 5.025 4.527 0.000 0.000 0.325 80 F C 0.747 176.585 175.800 0.064 0.000 1.066 80 F CA -1.117 56.897 58.000 0.024 0.000 0.946 80 F CB 1.398 40.413 39.000 0.025 0.000 1.199 80 F HN 0.620 nan 8.300 nan 0.000 0.473 81 E N 0.984 121.351 120.200 0.278 0.000 2.437 81 E HA 0.076 4.426 4.350 0.000 0.000 0.263 81 E C -1.215 175.538 176.600 0.256 0.000 1.030 81 E CA -0.237 56.293 56.400 0.217 0.000 0.934 81 E CB 0.629 30.413 29.700 0.139 0.000 0.943 81 E HN 0.464 nan 8.360 nan 0.000 0.444 82 F N 3.279 123.285 119.950 0.093 0.000 2.410 82 F HA 0.406 4.933 4.527 0.000 0.000 0.349 82 F C -1.340 174.490 175.800 0.050 0.000 1.117 82 F CA -0.879 57.162 58.000 0.069 0.000 1.104 82 F CB 0.576 39.621 39.000 0.075 0.000 1.122 82 F HN 0.398 nan 8.300 nan 0.000 0.483 83 L N 4.960 125.710 121.223 -0.789 0.000 2.331 83 L HA 0.345 4.685 4.340 0.000 0.000 0.268 83 L C 1.007 177.275 176.870 -1.003 0.000 1.015 83 L CA -0.521 53.939 54.840 -0.633 0.000 0.807 83 L CB 0.943 42.806 42.059 -0.326 0.000 1.293 83 L HN 0.686 nan 8.230 nan 0.000 0.451 84 H N -0.289 118.462 119.070 -0.531 0.000 2.333 84 H HA 0.040 4.596 4.556 0.000 0.000 0.302 84 H C -0.237 174.930 175.328 -0.269 0.000 1.075 84 H CA 1.616 57.474 56.048 -0.316 0.000 1.348 84 H CB 0.482 30.155 29.762 -0.149 0.000 1.393 84 H HN 0.574 nan 8.280 nan 0.000 0.509 85 Q N -0.819 118.858 119.800 -0.204 0.000 2.841 85 Q HA 0.235 4.575 4.340 0.000 0.000 0.309 85 Q C -1.674 174.220 176.000 -0.176 0.000 0.868 85 Q CA -0.885 54.797 55.803 -0.202 0.000 0.760 85 Q CB 1.384 30.026 28.738 -0.161 0.000 1.454 85 Q HN 0.206 nan 8.270 nan 0.000 0.449 86 D N -0.118 120.206 120.400 -0.127 0.000 2.326 86 D HA 0.294 4.934 4.640 0.000 0.000 0.251 86 D C 0.454 176.722 176.300 -0.053 0.000 1.023 86 D CA -0.856 53.075 54.000 -0.116 0.000 0.966 86 D CB 1.122 41.853 40.800 -0.114 0.000 1.156 86 D HN 0.429 nan 8.370 nan 0.000 0.494 87 L N 0.335 121.518 121.223 -0.066 0.000 2.093 87 L HA -0.074 4.266 4.340 0.000 0.000 0.208 87 L C 2.145 179.070 176.870 0.091 0.000 1.085 87 L CA 1.810 56.661 54.840 0.018 0.000 0.755 87 L CB -0.882 41.164 42.059 -0.021 0.000 0.904 87 L HN 0.691 nan 8.230 nan 0.000 0.435 88 K N -0.092 120.326 120.400 0.031 0.000 1.991 88 K HA -0.255 4.065 4.320 0.000 0.000 0.212 88 K C 2.095 178.731 176.600 0.059 0.000 1.049 88 K CA 1.951 58.265 56.287 0.046 0.000 0.932 88 K CB -0.199 32.310 32.500 0.015 0.000 0.717 88 K HN 0.243 nan 8.250 nan 0.000 0.441 89 K N -0.209 120.216 120.400 0.042 0.000 2.089 89 K HA -0.200 4.120 4.320 0.000 0.000 0.210 89 K C 2.105 178.775 176.600 0.118 0.000 1.048 89 K CA 1.906 58.223 56.287 0.049 0.000 0.926 89 K CB -0.374 32.133 32.500 0.011 0.000 0.714 89 K HN 0.156 nan 8.250 nan 0.000 0.448 90 F N 1.793 121.736 119.950 -0.012 0.000 2.102 90 F HA -0.190 4.337 4.527 0.000 0.000 0.298 90 F C 2.081 177.909 175.800 0.047 0.000 1.105 90 F CA 1.349 59.362 58.000 0.023 0.000 1.239 90 F CB -0.249 38.777 39.000 0.044 0.000 0.991 90 F HN -0.064 nan 8.300 nan 0.000 0.474 91 M N 0.121 119.734 119.600 0.022 0.000 2.255 91 M HA -0.306 4.174 4.480 0.000 0.000 0.260 91 M C 1.880 178.117 176.300 -0.106 0.000 1.069 91 M CA 2.174 57.437 55.300 -0.062 0.000 1.089 91 M CB -1.592 31.033 32.600 0.041 0.000 1.269 91 M HN 0.087 nan 8.290 nan 0.000 0.434 92 D N 0.272 120.649 120.400 -0.038 0.000 2.254 92 D HA -0.130 4.510 4.640 0.000 0.000 0.201 92 D C 1.489 177.757 176.300 -0.053 0.000 0.998 92 D CA 1.747 55.729 54.000 -0.031 0.000 0.885 92 D CB -0.125 40.673 40.800 -0.004 0.000 0.915 92 D HN 0.502 nan 8.370 nan 0.000 0.460 93 A N -0.780 121.987 122.820 -0.088 0.000 2.390 93 A HA 0.200 4.520 4.320 0.000 0.000 0.232 93 A C 1.880 179.381 177.584 -0.138 0.000 1.233 93 A CA -0.023 51.964 52.037 -0.082 0.000 0.907 93 A CB 0.553 19.523 19.000 -0.049 0.000 0.967 93 A HN 0.047 nan 8.150 nan 0.000 0.512 94 S N -0.963 114.602 115.700 -0.224 0.000 2.539 94 S HA 0.351 4.821 4.470 0.000 0.000 0.221 94 S C 1.855 176.372 174.600 -0.139 0.000 0.987 94 S CA 0.647 58.687 58.200 -0.266 0.000 0.929 94 S CB -0.071 62.809 63.200 -0.532 0.000 0.832 94 S HN 0.686 nan 8.310 nan 0.000 0.492 95 A N 1.294 124.055 122.820 -0.097 0.000 1.978 95 A HA -0.004 4.316 4.320 0.000 0.000 0.220 95 A C 1.895 179.454 177.584 -0.042 0.000 1.170 95 A CA 1.192 53.195 52.037 -0.058 0.000 0.636 95 A CB -0.487 18.489 19.000 -0.041 0.000 0.810 95 A HN 0.543 nan 8.150 nan 0.000 0.448 96 L N -1.018 120.183 121.223 -0.035 0.000 2.023 96 L HA -0.084 4.257 4.340 0.000 0.000 0.205 96 L C 2.293 179.150 176.870 -0.021 0.000 1.073 96 L CA 1.744 56.571 54.840 -0.022 0.000 0.745 96 L CB -0.373 41.678 42.059 -0.013 0.000 0.900 96 L HN 0.365 nan 8.230 nan 0.000 0.435 97 T N -0.827 113.713 114.554 -0.023 0.000 3.107 97 T HA 0.325 4.676 4.350 0.000 0.000 0.249 97 T C 0.852 175.538 174.700 -0.024 0.000 1.096 97 T CA 0.357 62.447 62.100 -0.018 0.000 1.012 97 T CB -0.122 68.742 68.868 -0.006 0.000 0.977 97 T HN 0.513 nan 8.240 nan 0.000 0.527 98 G N 2.091 110.868 108.800 -0.038 0.000 2.939 98 G HA2 -0.207 3.753 3.960 0.000 0.000 0.278 98 G HA3 -0.207 3.753 3.960 0.000 0.000 0.278 98 G C -0.481 174.398 174.900 -0.035 0.000 1.487 98 G CA -0.750 44.329 45.100 -0.035 0.000 0.935 98 G HN 0.548 nan 8.290 nan 0.000 0.553 99 I N 2.142 122.709 120.570 -0.006 0.000 2.315 99 I HA 0.315 4.485 4.170 0.000 0.000 0.291 99 I C -1.694 174.457 176.117 0.056 0.000 1.006 99 I CA -1.954 59.368 61.300 0.037 0.000 1.265 99 I CB 1.560 39.629 38.000 0.114 0.000 1.387 99 I HN 0.263 nan 8.210 nan 0.000 0.475 100 P HA -0.013 nan 4.420 nan 0.000 0.265 100 P C 0.886 178.212 177.300 0.042 0.000 1.187 100 P CA -0.249 62.870 63.100 0.032 0.000 0.766 100 P CB 0.754 32.465 31.700 0.018 0.000 0.820 101 L N 3.994 125.241 121.223 0.040 0.000 2.012 101 L HA -0.126 4.215 4.340 0.000 0.000 0.210 101 L C -0.562 176.310 176.870 0.004 0.000 1.073 101 L CA 2.725 57.598 54.840 0.054 0.000 0.748 101 L CB -2.589 39.491 42.059 0.035 0.000 0.891 101 L HN 0.354 nan 8.230 nan 0.000 0.431 102 P HA -0.229 nan 4.420 nan 0.000 0.217 102 P C 1.938 179.191 177.300 -0.078 0.000 1.162 102 P CA 1.302 64.362 63.100 -0.067 0.000 0.901 102 P CB -0.092 31.572 31.700 -0.059 0.000 0.793 103 L N -1.192 119.971 121.223 -0.101 0.000 2.083 103 L HA -0.133 4.207 4.340 0.000 0.000 0.209 103 L C 2.223 178.979 176.870 -0.189 0.000 1.083 103 L CA 1.601 56.293 54.840 -0.247 0.000 0.752 103 L CB -1.243 40.656 42.059 -0.266 0.000 0.899 103 L HN -0.085 nan 8.230 nan 0.000 0.433 104 I N -0.341 120.245 120.570 0.026 0.000 2.110 104 I HA -0.310 3.860 4.170 0.000 0.000 0.236 104 I C 2.537 178.770 176.117 0.195 0.000 1.068 104 I CA 1.591 63.004 61.300 0.190 0.000 1.333 104 I CB -0.671 37.502 38.000 0.288 0.000 1.054 104 I HN 0.274 nan 8.210 nan 0.000 0.402 105 K N 1.091 121.595 120.400 0.173 0.000 2.127 105 K HA -0.288 4.033 4.320 0.000 0.000 0.208 105 K C 2.180 178.912 176.600 0.220 0.000 1.047 105 K CA 2.379 58.789 56.287 0.204 0.000 0.927 105 K CB -0.399 31.986 32.500 -0.193 0.000 0.716 105 K HN 0.266 nan 8.250 nan 0.000 0.450 106 S N -0.339 115.422 115.700 0.101 0.000 2.345 106 S HA -0.139 4.331 4.470 0.000 0.000 0.220 106 S C 1.887 176.622 174.600 0.225 0.000 1.031 106 S CA 0.815 59.086 58.200 0.117 0.000 0.996 106 S CB -0.416 62.772 63.200 -0.020 0.000 0.882 106 S HN 0.501 nan 8.310 nan 0.000 0.445 107 Y N 1.099 121.465 120.300 0.110 0.000 2.439 107 Y HA 0.147 4.698 4.550 0.000 0.000 0.292 107 Y C 2.079 178.016 175.900 0.061 0.000 1.130 107 Y CA 0.162 58.305 58.100 0.072 0.000 1.254 107 Y CB -0.769 37.733 38.460 0.070 0.000 1.000 107 Y HN 0.326 nan 8.280 nan 0.000 0.554 108 L N -1.369 119.999 121.223 0.242 0.000 2.179 108 L HA -0.067 4.273 4.340 0.000 0.000 0.208 108 L C 2.091 179.021 176.870 0.100 0.000 1.096 108 L CA 1.209 56.130 54.840 0.135 0.000 0.779 108 L CB -1.015 41.058 42.059 0.023 0.000 0.922 108 L HN 0.081 nan 8.230 nan 0.000 0.443 109 F N 0.913 120.825 119.950 -0.064 0.000 2.046 109 F HA -0.263 4.264 4.527 0.000 0.000 0.297 109 F C 2.466 178.161 175.800 -0.175 0.000 1.123 109 F CA 2.286 60.094 58.000 -0.321 0.000 1.199 109 F CB -0.570 38.243 39.000 -0.311 0.000 0.972 109 F HN 0.290 nan 8.300 nan 0.000 0.474 110 Q N -0.068 119.650 119.800 -0.137 0.000 2.291 110 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 110 Q C 2.304 178.223 176.000 -0.135 0.000 0.970 110 Q CA 1.412 57.122 55.803 -0.154 0.000 0.876 110 Q CB -0.374 28.372 28.738 0.013 0.000 0.935 110 Q HN 0.472 nan 8.270 nan 0.000 0.455 111 L N 0.210 121.378 121.223 -0.092 0.000 2.109 111 L HA -0.154 4.186 4.340 0.000 0.000 0.207 111 L C 2.109 178.904 176.870 -0.125 0.000 1.086 111 L CA 0.821 55.604 54.840 -0.095 0.000 0.760 111 L CB -0.190 41.838 42.059 -0.051 0.000 0.910 111 L HN 0.217 nan 8.230 nan 0.000 0.437 112 L N -1.265 119.866 121.223 -0.154 0.000 2.179 112 L HA -0.140 4.200 4.340 0.000 0.000 0.208 112 L C 2.544 179.318 176.870 -0.160 0.000 1.096 112 L CA 0.879 55.645 54.840 -0.122 0.000 0.779 112 L CB -0.409 41.585 42.059 -0.108 0.000 0.922 112 L HN 0.226 nan 8.230 nan 0.000 0.443 113 Q N 0.019 119.652 119.800 -0.279 0.000 2.046 113 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 113 Q C 2.322 178.138 176.000 -0.306 0.000 0.975 113 Q CA 1.590 57.255 55.803 -0.230 0.000 0.836 113 Q CB -0.360 28.209 28.738 -0.281 0.000 0.896 113 Q HN 0.563 nan 8.270 nan 0.000 0.428 114 G N 0.673 109.280 108.800 -0.322 0.000 2.440 114 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 114 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 114 G C 1.285 176.038 174.900 -0.245 0.000 1.154 114 G CA 0.700 45.557 45.100 -0.405 0.000 0.767 114 G HN 0.285 nan 8.290 nan 0.000 0.552 115 L N 1.084 122.205 121.223 -0.170 0.000 2.156 115 L HA 0.316 4.656 4.340 0.000 0.000 0.208 115 L C 2.932 179.688 176.870 -0.189 0.000 1.095 115 L CA 1.708 56.435 54.840 -0.188 0.000 0.770 115 L CB -0.456 41.547 42.059 -0.093 0.000 0.914 115 L HN 0.221 nan 8.230 nan 0.000 0.439 116 A N -1.640 121.162 122.820 -0.031 0.000 2.066 116 A HA -0.158 4.162 4.320 0.000 0.000 0.218 116 A C 2.127 179.761 177.584 0.084 0.000 1.157 116 A CA 1.021 53.105 52.037 0.079 0.000 0.670 116 A CB -0.885 18.169 19.000 0.090 0.000 0.804 116 A HN 0.452 nan 8.150 nan 0.000 0.453 117 F N 0.328 120.219 119.950 -0.099 0.000 2.146 117 F HA -0.212 4.316 4.527 0.000 0.000 0.298 117 F C 2.452 178.327 175.800 0.125 0.000 1.096 117 F CA 1.631 59.633 58.000 0.004 0.000 1.275 117 F CB -0.410 38.461 39.000 -0.215 0.000 1.008 117 F HN 0.332 nan 8.300 nan 0.000 0.480 118 C N -0.262 119.087 119.300 0.081 0.000 2.473 118 C HA -0.179 4.281 4.460 0.000 0.000 0.279 118 C C 2.753 177.789 174.990 0.076 0.000 1.250 118 C CA 0.960 60.016 59.018 0.063 0.000 1.713 118 C CB -1.573 26.184 27.740 0.029 0.000 2.066 118 C HN 0.473 nan 8.230 nan 0.000 0.474 119 H N 0.519 119.708 119.070 0.199 0.000 2.353 119 H HA -0.130 4.427 4.556 0.000 0.000 0.298 119 H C 2.554 177.966 175.328 0.141 0.000 1.103 119 H CA 1.846 58.059 56.048 0.276 0.000 1.293 119 H CB -0.935 28.964 29.762 0.229 0.000 1.372 119 H HN 0.391 nan 8.280 nan 0.000 0.501 120 S N 0.134 115.913 115.700 0.132 0.000 2.374 120 S HA -0.184 4.287 4.470 0.000 0.000 0.227 120 S C 0.902 175.319 174.600 -0.305 0.000 1.037 120 S CA 1.233 59.384 58.200 -0.082 0.000 1.024 120 S CB -0.207 62.902 63.200 -0.152 0.000 0.861 120 S HN 0.559 nan 8.310 nan 0.000 0.456 121 H N 0.626 119.542 119.070 -0.257 0.000 2.640 121 H HA 0.343 4.899 4.556 0.000 0.000 0.312 121 H C 0.477 175.643 175.328 -0.270 0.000 1.110 121 H CA 0.225 56.114 56.048 -0.265 0.000 1.098 121 H CB -0.189 29.405 29.762 -0.279 0.000 1.485 121 H HN 0.348 nan 8.280 nan 0.000 0.526 122 R N -1.780 118.506 120.500 -0.357 0.000 3.416 122 R HA -0.153 4.188 4.340 0.000 0.000 0.263 122 R C -1.688 174.240 176.300 -0.619 0.000 1.053 122 R CA 0.526 56.048 56.100 -0.962 0.000 0.705 122 R CB -3.179 26.640 30.300 -0.802 0.000 1.124 122 R HN 0.142 nan 8.270 nan 0.000 0.444 123 V N 1.475 121.370 119.914 -0.031 0.000 2.444 123 V HA 0.530 4.650 4.120 0.000 0.000 0.294 123 V C 0.428 176.812 176.094 0.485 0.000 1.022 123 V CA -0.819 61.625 62.300 0.240 0.000 0.850 123 V CB 1.685 33.631 31.823 0.205 0.000 0.992 123 V HN 0.317 nan 8.190 nan 0.000 0.426 124 L N 3.620 125.143 121.223 0.500 0.000 2.322 124 L HA 0.553 4.894 4.340 0.000 0.000 0.279 124 L C 1.268 178.288 176.870 0.249 0.000 1.036 124 L CA -0.689 54.384 54.840 0.389 0.000 0.807 124 L CB 1.175 43.407 42.059 0.289 0.000 1.226 124 L HN 0.675 nan 8.230 nan 0.000 0.433 125 H N 3.232 122.327 119.070 0.042 0.000 2.370 125 H HA 0.117 4.673 4.556 0.000 0.000 0.304 125 H C 0.488 175.757 175.328 -0.099 0.000 1.055 125 H CA 0.814 56.770 56.048 -0.153 0.000 1.373 125 H CB 0.585 30.146 29.762 -0.334 0.000 1.423 125 H HN 0.605 nan 8.280 nan 0.000 0.533 126 R N 0.395 120.993 120.500 0.164 0.000 3.656 126 R HA -0.173 4.167 4.340 0.000 0.000 0.297 126 R C -0.844 175.506 176.300 0.083 0.000 1.166 126 R CA 0.953 57.098 56.100 0.075 0.000 0.799 126 R CB -1.744 28.575 30.300 0.032 0.000 1.285 126 R HN 0.380 nan 8.270 nan 0.000 0.477 127 D N -0.200 120.332 120.400 0.219 0.000 3.710 127 D HA 0.150 4.791 4.640 0.000 0.000 0.274 127 D C -0.356 175.956 176.300 0.020 0.000 1.572 127 D CA -0.148 53.914 54.000 0.104 0.000 0.782 127 D CB 0.268 41.090 40.800 0.037 0.000 1.393 127 D HN 0.147 nan 8.370 nan 0.000 0.671 128 L N 1.428 122.551 121.223 -0.167 0.000 2.417 128 L HA 0.463 4.803 4.340 0.000 0.000 0.268 128 L C 0.580 177.230 176.870 -0.367 0.000 1.158 128 L CA 0.065 54.702 54.840 -0.338 0.000 0.819 128 L CB 0.748 42.578 42.059 -0.381 0.000 1.112 128 L HN 0.063 nan 8.230 nan 0.000 0.458 129 K N 1.327 121.461 120.400 -0.443 0.000 2.639 129 K HA 0.270 4.590 4.320 0.000 0.000 0.279 129 K C -2.868 173.482 176.600 -0.417 0.000 0.976 129 K CA -1.373 54.435 56.287 -0.799 0.000 0.861 129 K CB 1.802 33.796 32.500 -0.843 0.000 1.436 129 K HN 0.043 nan 8.250 nan 0.000 0.400 130 P HA -0.246 nan 4.420 nan 0.000 0.221 130 P C 0.913 178.141 177.300 -0.121 0.000 1.145 130 P CA 1.332 64.355 63.100 -0.128 0.000 0.795 130 P CB 0.170 31.864 31.700 -0.009 0.000 0.775 131 Q N -0.422 119.299 119.800 -0.133 0.000 2.230 131 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 131 Q C 1.121 177.045 176.000 -0.128 0.000 0.963 131 Q CA 1.173 56.908 55.803 -0.112 0.000 0.866 131 Q CB -1.413 27.263 28.738 -0.102 0.000 0.931 131 Q HN 0.242 nan 8.270 nan 0.000 0.452 132 N N 0.530 119.144 118.700 -0.143 0.000 2.449 132 N HA 0.179 4.919 4.740 0.000 0.000 0.191 132 N C -0.492 174.941 175.510 -0.129 0.000 1.161 132 N CA 0.287 53.264 53.050 -0.123 0.000 0.863 132 N CB 0.258 38.689 38.487 -0.092 0.000 0.980 132 N HN 0.243 nan 8.380 nan 0.000 0.458 133 L N 1.003 122.135 121.223 -0.152 0.000 2.372 133 L HA 0.463 4.803 4.340 0.000 0.000 0.274 133 L C -0.631 176.125 176.870 -0.189 0.000 0.988 133 L CA -0.553 54.187 54.840 -0.167 0.000 0.833 133 L CB 1.684 43.633 42.059 -0.183 0.000 1.236 133 L HN -0.242 nan 8.230 nan 0.000 0.410 134 L N 4.798 125.906 121.223 -0.191 0.000 2.344 134 L HA 0.710 5.051 4.340 0.000 0.000 0.272 134 L C -0.250 176.473 176.870 -0.245 0.000 1.035 134 L CA -0.869 53.844 54.840 -0.212 0.000 0.807 134 L CB 1.916 43.857 42.059 -0.197 0.000 1.237 134 L HN 0.568 nan 8.230 nan 0.000 0.442 135 I N -1.011 119.407 120.570 -0.252 0.000 2.769 135 I HA 0.546 4.716 4.170 0.000 0.000 0.298 135 I C -0.886 175.139 176.117 -0.152 0.000 1.128 135 I CA -0.831 60.316 61.300 -0.256 0.000 1.031 135 I CB 2.096 39.855 38.000 -0.403 0.000 1.235 135 I HN 0.561 nan 8.210 nan 0.000 0.423 136 N N 1.511 120.143 118.700 -0.113 0.000 2.476 136 N HA 0.328 5.069 4.740 0.000 0.000 0.287 136 N C 0.834 176.270 175.510 -0.124 0.000 1.262 136 N CA -0.174 52.819 53.050 -0.094 0.000 0.980 136 N CB 0.168 38.615 38.487 -0.068 0.000 1.163 136 N HN 0.773 nan 8.380 nan 0.000 0.592 137 T N -4.026 110.409 114.554 -0.198 0.000 3.148 137 T HA 0.084 4.434 4.350 0.000 0.000 0.253 137 T C 0.440 175.086 174.700 -0.090 0.000 1.134 137 T CA 0.478 62.450 62.100 -0.214 0.000 1.051 137 T CB -0.424 68.258 68.868 -0.311 0.000 0.959 137 T HN 0.549 nan 8.240 nan 0.000 0.525 138 E N 0.416 120.581 120.200 -0.059 0.000 2.474 138 E HA 0.341 4.692 4.350 0.000 0.000 0.195 138 E C 1.532 178.135 176.600 0.005 0.000 1.039 138 E CA 0.239 56.626 56.400 -0.023 0.000 0.881 138 E CB 0.281 29.969 29.700 -0.020 0.000 0.970 138 E HN 0.662 nan 8.360 nan 0.000 0.486 139 G N 1.241 110.062 108.800 0.034 0.000 2.231 139 G HA2 -0.221 3.739 3.960 0.000 0.000 0.206 139 G HA3 -0.221 3.739 3.960 0.000 0.000 0.206 139 G C 0.365 175.370 174.900 0.174 0.000 0.996 139 G CA -0.132 45.018 45.100 0.083 0.000 0.645 139 G HN 0.424 nan 8.290 nan 0.000 0.498 140 A N 0.017 122.899 122.820 0.104 0.000 2.302 140 A HA 0.849 5.170 4.320 0.000 0.000 0.285 140 A C -0.081 177.505 177.584 0.004 0.000 1.105 140 A CA 0.089 52.171 52.037 0.075 0.000 0.816 140 A CB 0.937 19.944 19.000 0.012 0.000 1.067 140 A HN 1.342 nan 8.150 nan 0.000 0.489 141 I N 0.180 120.710 120.570 -0.067 0.000 2.686 141 I HA 0.561 4.731 4.170 0.000 0.000 0.295 141 I C -1.118 174.916 176.117 -0.138 0.000 1.114 141 I CA -0.663 60.490 61.300 -0.245 0.000 1.038 141 I CB 1.963 39.648 38.000 -0.525 0.000 1.238 141 I HN 0.749 nan 8.210 nan 0.000 0.420 142 K N 6.796 127.114 120.400 -0.137 0.000 2.477 142 K HA 0.530 4.850 4.320 0.000 0.000 0.255 142 K C -1.397 175.167 176.600 -0.060 0.000 0.952 142 K CA -0.829 55.416 56.287 -0.068 0.000 0.826 142 K CB 2.552 35.030 32.500 -0.037 0.000 1.331 142 K HN 0.495 nan 8.250 nan 0.000 0.437 143 L N 2.437 123.658 121.223 -0.003 0.000 2.418 143 L HA 0.344 4.684 4.340 0.000 0.000 0.274 143 L C 0.020 177.011 176.870 0.201 0.000 1.135 143 L CA 0.011 54.870 54.840 0.032 0.000 0.870 143 L CB 0.582 42.682 42.059 0.068 0.000 1.154 143 L HN 0.784 nan 8.230 nan 0.000 0.462 144 A N 2.808 125.706 122.820 0.130 0.000 2.532 144 A HA 0.565 4.885 4.320 0.000 0.000 0.290 144 A C -0.609 177.011 177.584 0.060 0.000 1.143 144 A CA -0.445 51.672 52.037 0.133 0.000 0.728 144 A CB 1.399 20.360 19.000 -0.064 0.000 1.317 144 A HN 0.696 nan 8.150 nan 0.000 0.414 145 D N -1.195 119.212 120.400 0.011 0.000 3.729 145 D HA -0.139 4.501 4.640 0.000 0.000 0.242 145 D C -0.652 175.499 176.300 -0.248 0.000 1.091 145 D CA 0.601 54.563 54.000 -0.063 0.000 1.096 145 D CB -1.107 39.635 40.800 -0.096 0.000 0.901 145 D HN 0.435 nan 8.370 nan 0.000 0.416 146 F N 0.244 120.084 119.950 -0.182 0.000 2.731 146 F HA 0.286 4.813 4.527 0.000 0.000 0.304 146 F C 2.352 178.091 175.800 -0.102 0.000 1.133 146 F CA 0.454 58.312 58.000 -0.236 0.000 1.380 146 F CB 0.303 39.247 39.000 -0.093 0.000 1.079 146 F HN 0.379 nan 8.300 nan 0.000 0.550 147 G N -0.223 108.642 108.800 0.108 0.000 2.462 147 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 147 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 147 G C 1.412 176.305 174.900 -0.011 0.000 1.121 147 G CA 0.566 45.750 45.100 0.141 0.000 0.758 147 G HN 0.228 nan 8.290 nan 0.000 0.559 148 L N 0.514 121.693 121.223 -0.074 0.000 2.769 148 L HA 0.516 4.856 4.340 0.000 0.000 0.240 148 L C 1.344 178.181 176.870 -0.056 0.000 1.163 148 L CA -0.473 54.329 54.840 -0.065 0.000 0.962 148 L CB -0.543 41.478 42.059 -0.064 0.000 1.258 148 L HN 0.213 nan 8.230 nan 0.000 0.513 149 A N 0.329 123.116 122.820 -0.055 0.000 2.286 149 A HA 0.633 4.953 4.320 0.000 0.000 0.286 149 A C 0.156 177.771 177.584 0.053 0.000 1.097 149 A CA -0.353 51.692 52.037 0.013 0.000 0.821 149 A CB 0.865 19.925 19.000 0.100 0.000 1.076 149 A HN 0.296 nan 8.150 nan 0.000 0.490 150 R N 0.361 120.913 120.500 0.087 0.000 2.533 150 R HA 0.529 4.869 4.340 0.000 0.000 0.288 150 R C -0.369 175.967 176.300 0.060 0.000 1.039 150 R CA -0.385 55.736 56.100 0.035 0.000 0.909 150 R CB 1.755 32.023 30.300 -0.054 0.000 1.195 150 R HN 1.045 nan 8.270 nan 0.000 0.438 151 A N 4.206 127.033 122.820 0.011 0.000 2.520 151 A HA 0.269 4.589 4.320 0.000 0.000 0.235 151 A C -0.338 177.239 177.584 -0.013 0.000 1.065 151 A CA 0.200 52.227 52.037 -0.016 0.000 0.764 151 A CB -0.088 18.890 19.000 -0.035 0.000 1.002 151 A HN 0.632 nan 8.150 nan 0.000 0.502 152 F N 0.196 120.096 119.950 -0.083 0.000 2.611 152 F HA 0.840 5.367 4.527 0.000 0.000 0.324 152 F C 0.330 176.152 175.800 0.036 0.000 1.061 152 F CA -0.549 57.379 58.000 -0.121 0.000 0.954 152 F CB 1.311 40.258 39.000 -0.089 0.000 1.301 152 F HN 0.736 nan 8.300 nan 0.000 0.482 153 G N 0.561 109.643 108.800 0.470 0.000 2.597 153 G HA2 0.605 4.566 3.960 0.000 0.000 0.317 153 G HA3 0.605 4.566 3.960 0.000 0.000 0.317 153 G C -1.897 173.217 174.900 0.358 0.000 1.230 153 G CA -1.091 44.185 45.100 0.294 0.000 0.996 153 G HN 0.662 nan 8.290 nan 0.000 0.490 154 V N 1.597 121.625 119.914 0.189 0.000 2.459 154 V HA 0.377 4.497 4.120 0.000 0.000 0.295 154 V C -1.631 174.514 176.094 0.085 0.000 1.029 154 V CA -1.088 61.300 62.300 0.147 0.000 0.874 154 V CB 1.104 32.987 31.823 0.100 0.000 0.985 154 V HN 0.832 nan 8.190 nan 0.000 0.438 155 P HA 0.036 nan 4.420 nan 0.000 0.269 155 P C -0.166 177.175 177.300 0.067 0.000 1.185 155 P CA -0.049 63.058 63.100 0.013 0.000 0.769 155 P CB -0.039 31.600 31.700 -0.100 0.000 0.809 156 V N -0.435 119.516 119.914 0.061 0.000 3.566 156 V HA 0.281 4.401 4.120 0.000 0.000 0.301 156 V C 0.621 176.688 176.094 -0.045 0.000 1.105 156 V CA -0.299 62.082 62.300 0.135 0.000 1.142 156 V CB 0.009 31.902 31.823 0.116 0.000 1.107 156 V HN 0.514 nan 8.190 nan 0.000 0.481 157 R N -0.890 119.381 120.500 -0.382 0.000 2.888 157 R HA 0.478 4.818 4.340 0.000 0.000 0.266 157 R C -0.557 175.202 176.300 -0.901 0.000 1.020 157 R CA -0.736 55.173 56.100 -0.318 0.000 0.963 157 R CB 2.080 32.234 30.300 -0.243 0.000 1.197 157 R HN 0.894 nan 8.270 nan 0.000 0.481 158 T N 2.556 116.771 114.554 -0.564 0.000 2.871 158 T HA 0.048 4.398 4.350 0.000 0.000 0.296 158 T C -0.527 173.829 174.700 -0.573 0.000 0.998 158 T CA 0.836 62.548 62.100 -0.646 0.000 1.162 158 T CB -0.138 68.450 68.868 -0.467 0.000 0.947 158 T HN 0.188 nan 8.240 nan 0.000 0.536 162 E N 2.420 122.568 120.200 -0.087 0.000 1.944 162 E HA 0.456 4.806 4.350 0.000 0.000 0.272 162 E C -0.724 175.810 176.600 -0.109 0.000 1.195 162 E CA 0.071 56.412 56.400 -0.099 0.000 0.926 162 E CB 1.685 31.390 29.700 0.007 0.000 1.051 162 E HN 0.105 nan 8.360 nan 0.000 0.404 163 V N 2.311 122.112 119.914 -0.189 0.000 3.204 163 V HA 0.291 4.411 4.120 0.000 0.000 0.298 163 V C -1.037 174.963 176.094 -0.155 0.000 1.328 163 V CA -1.087 61.122 62.300 -0.152 0.000 1.035 163 V CB 2.364 34.075 31.823 -0.188 0.000 1.095 163 V HN 0.456 nan 8.190 nan 0.000 0.442 164 V N 1.434 121.288 119.914 -0.099 0.000 3.688 164 V HA -0.175 3.945 4.120 0.000 0.000 0.524 164 V C 0.353 176.439 176.094 -0.013 0.000 0.682 164 V CA 0.871 63.142 62.300 -0.047 0.000 2.081 164 V CB -1.299 30.497 31.823 -0.045 0.000 2.490 164 V HN 1.102 nan 8.190 nan 0.000 0.515 165 T N 5.500 120.070 114.554 0.027 0.000 2.933 165 T HA 0.149 4.500 4.350 0.000 0.000 0.306 165 T C 1.114 175.882 174.700 0.112 0.000 1.045 165 T CA 0.570 62.698 62.100 0.045 0.000 1.143 165 T CB 0.665 69.571 68.868 0.063 0.000 1.003 165 T HN 0.988 nan 8.240 nan 0.000 0.540 166 L N 3.732 124.991 121.223 0.060 0.000 2.013 166 L HA -0.081 4.259 4.340 0.000 0.000 0.212 166 L C 1.784 178.796 176.870 0.238 0.000 1.073 166 L CA 1.909 56.810 54.840 0.101 0.000 0.753 166 L CB -0.666 41.436 42.059 0.073 0.000 0.890 166 L HN 0.742 nan 8.230 nan 0.000 0.432 167 W N -0.881 120.421 121.300 0.003 0.000 2.538 167 W HA -0.104 4.557 4.660 0.000 0.000 0.254 167 W C 1.271 177.657 176.519 -0.222 0.000 1.249 167 W CA 0.597 57.854 57.345 -0.146 0.000 1.253 167 W CB -0.991 28.236 29.460 -0.389 0.000 1.130 167 W HN 0.309 nan 8.180 nan 0.000 0.618 168 Y N -1.320 119.193 120.300 0.356 0.000 2.682 168 Y HA 0.300 4.850 4.550 0.000 0.000 0.251 168 Y C 1.117 177.210 175.900 0.322 0.000 1.172 168 Y CA -0.780 57.529 58.100 0.349 0.000 1.186 168 Y CB -0.147 38.443 38.460 0.218 0.000 1.216 168 Y HN -0.372 nan 8.280 nan 0.000 0.540 169 R N 1.572 122.232 120.500 0.267 0.000 2.410 169 R HA 0.692 5.032 4.340 0.000 0.000 0.288 169 R C -0.015 176.016 176.300 -0.448 0.000 1.051 169 R CA -0.299 55.783 56.100 -0.030 0.000 1.021 169 R CB 0.796 31.058 30.300 -0.065 0.000 1.032 169 R HN 0.239 nan 8.270 nan 0.000 0.481 170 A N 5.334 127.740 122.820 -0.689 0.000 2.304 170 A HA 0.334 4.654 4.320 0.000 0.000 0.271 170 A C -1.750 175.367 177.584 -0.778 0.000 1.091 170 A CA -1.517 49.795 52.037 -1.208 0.000 0.812 170 A CB 0.275 18.856 19.000 -0.699 0.000 1.056 170 A HN 0.633 nan 8.150 nan 0.000 0.489 171 P HA -0.193 nan 4.420 nan 0.000 0.213 171 P C 0.820 178.165 177.300 0.075 0.000 1.170 171 P CA 1.709 64.645 63.100 -0.273 0.000 0.898 171 P CB -0.067 31.510 31.700 -0.206 0.000 0.787 172 E N -0.499 119.746 120.200 0.076 0.000 2.277 172 E HA -0.226 4.124 4.350 0.000 0.000 0.216 172 E C 1.992 178.736 176.600 0.239 0.000 1.068 172 E CA 1.567 58.123 56.400 0.259 0.000 0.866 172 E CB -1.063 28.710 29.700 0.122 0.000 0.749 172 E HN 0.366 nan 8.360 nan 0.000 0.465 173 I N -0.518 120.125 120.570 0.121 0.000 2.385 173 I HA -0.127 4.043 4.170 0.000 0.000 0.244 173 I C 2.105 178.405 176.117 0.304 0.000 1.089 173 I CA 0.431 61.844 61.300 0.188 0.000 1.410 173 I CB -0.161 37.775 38.000 -0.108 0.000 1.117 173 I HN 0.013 nan 8.210 nan 0.000 0.429 174 L N 0.559 121.857 121.223 0.124 0.000 2.127 174 L HA -0.197 4.143 4.340 0.000 0.000 0.211 174 L C 2.266 179.245 176.870 0.182 0.000 1.089 174 L CA 1.356 56.269 54.840 0.120 0.000 0.757 174 L CB -0.447 41.612 42.059 -0.000 0.000 0.899 174 L HN 0.293 nan 8.230 nan 0.000 0.434 175 L N -0.799 120.563 121.223 0.232 0.000 2.554 175 L HA 0.142 4.482 4.340 0.000 0.000 0.226 175 L C 1.519 178.486 176.870 0.162 0.000 1.137 175 L CA 0.621 55.613 54.840 0.253 0.000 0.863 175 L CB -0.301 41.969 42.059 0.350 0.000 0.985 175 L HN 0.427 nan 8.230 nan 0.000 0.451 176 G N -0.225 108.654 108.800 0.131 0.000 2.141 176 G HA2 -0.324 3.636 3.960 0.000 0.000 0.242 176 G HA3 -0.324 3.636 3.960 0.000 0.000 0.242 176 G C 0.475 175.389 174.900 0.022 0.000 0.982 176 G CA -0.004 45.075 45.100 -0.034 0.000 0.662 176 G HN 0.425 nan 8.290 nan 0.000 0.527 177 C N 1.259 120.639 119.300 0.133 0.000 2.597 177 C HA 0.450 4.910 4.460 0.000 0.000 0.412 177 C C 2.247 177.268 174.990 0.052 0.000 1.348 177 C CA 0.834 59.925 59.018 0.121 0.000 1.769 177 C CB 0.370 28.246 27.740 0.226 0.000 2.641 177 C HN 0.793 nan 8.230 nan 0.000 0.612 178 K N 2.546 122.887 120.400 -0.098 0.000 2.432 178 K HA -0.005 4.315 4.320 0.000 0.000 0.196 178 K C -0.638 175.560 176.600 -0.670 0.000 1.038 178 K CA 1.007 57.069 56.287 -0.376 0.000 0.986 178 K CB -0.108 32.103 32.500 -0.481 0.000 0.782 178 K HN 0.782 nan 8.250 nan 0.000 0.485 179 Y N 1.307 121.581 120.300 -0.043 0.000 2.402 179 Y HA 0.246 4.796 4.550 0.000 0.000 0.325 179 Y C -0.612 175.284 175.900 -0.007 0.000 1.009 179 Y CA -1.793 56.234 58.100 -0.122 0.000 1.278 179 Y CB 0.792 39.199 38.460 -0.089 0.000 1.105 179 Y HN 0.045 nan 8.280 nan 0.000 0.476 180 Y N -0.526 119.857 120.300 0.138 0.000 2.618 180 Y HA 0.927 5.477 4.550 0.000 0.000 0.326 180 Y C 0.165 176.115 175.900 0.083 0.000 1.168 180 Y CA -1.404 56.762 58.100 0.109 0.000 1.269 180 Y CB 1.372 39.886 38.460 0.090 0.000 1.388 180 Y HN 0.392 nan 8.280 nan 0.000 0.528 181 S N -1.649 114.267 115.700 0.361 0.000 2.862 181 S HA 0.162 4.632 4.470 0.000 0.000 0.300 181 S C 0.890 175.478 174.600 -0.019 0.000 1.240 181 S CA -0.058 58.191 58.200 0.081 0.000 1.025 181 S CB 0.265 63.425 63.200 -0.066 0.000 1.340 181 S HN 1.094 nan 8.310 nan 0.000 0.544 182 T N 0.946 115.353 114.554 -0.245 0.000 2.737 182 T HA -0.099 4.251 4.350 0.000 0.000 0.269 182 T C 1.845 176.408 174.700 -0.227 0.000 1.040 182 T CA 2.101 63.983 62.100 -0.363 0.000 1.142 182 T CB -1.107 67.434 68.868 -0.546 0.000 0.861 182 T HN 0.894 nan 8.240 nan 0.000 0.456 183 A N 2.137 124.895 122.820 -0.103 0.000 1.927 183 A HA -0.088 4.232 4.320 0.000 0.000 0.220 183 A C 2.811 180.427 177.584 0.054 0.000 1.185 183 A CA 2.788 54.817 52.037 -0.014 0.000 0.639 183 A CB -1.509 17.494 19.000 0.004 0.000 0.820 183 A HN 1.139 nan 8.150 nan 0.000 0.451 184 V N -1.291 118.645 119.914 0.036 0.000 2.324 184 V HA -0.280 3.840 4.120 0.000 0.000 0.250 184 V C 1.712 177.880 176.094 0.122 0.000 1.060 184 V CA 2.719 65.043 62.300 0.040 0.000 1.042 184 V CB -0.966 30.803 31.823 -0.089 0.000 0.650 184 V HN 0.501 nan 8.190 nan 0.000 0.450 185 D N 0.285 120.764 120.400 0.131 0.000 2.224 185 D HA -0.024 4.616 4.640 0.000 0.000 0.205 185 D C 2.231 178.639 176.300 0.179 0.000 0.965 185 D CA 1.269 55.370 54.000 0.168 0.000 0.852 185 D CB -0.140 40.805 40.800 0.242 0.000 0.947 185 D HN 0.443 nan 8.370 nan 0.000 0.494 186 I N 0.426 121.099 120.570 0.172 0.000 2.226 186 I HA -0.214 3.956 4.170 0.000 0.000 0.245 186 I C 2.334 178.560 176.117 0.181 0.000 1.100 186 I CA 0.762 62.154 61.300 0.154 0.000 1.374 186 I CB -0.766 37.298 38.000 0.106 0.000 1.057 186 I HN 0.253 nan 8.210 nan 0.000 0.413 187 W N 2.227 123.555 121.300 0.047 0.000 2.333 187 W HA -0.244 4.416 4.660 0.000 0.000 0.316 187 W C 2.657 179.240 176.519 0.107 0.000 1.215 187 W CA 2.062 59.445 57.345 0.064 0.000 1.278 187 W CB -0.400 29.079 29.460 0.032 0.000 1.154 187 W HN 0.130 nan 8.180 nan 0.000 0.486 188 S N 1.437 117.380 115.700 0.406 0.000 2.365 188 S HA -0.252 4.218 4.470 0.000 0.000 0.225 188 S C 2.019 176.735 174.600 0.194 0.000 1.039 188 S CA 1.770 60.171 58.200 0.334 0.000 1.033 188 S CB -1.044 62.262 63.200 0.176 0.000 0.887 188 S HN 0.280 nan 8.310 nan 0.000 0.447 189 L N 1.075 122.371 121.223 0.122 0.000 2.042 189 L HA -0.127 4.213 4.340 0.000 0.000 0.210 189 L C 2.802 179.740 176.870 0.113 0.000 1.076 189 L CA 1.334 56.230 54.840 0.093 0.000 0.749 189 L CB -1.286 40.817 42.059 0.073 0.000 0.893 189 L HN 0.480 nan 8.230 nan 0.000 0.432 190 G N -0.751 108.079 108.800 0.050 0.000 2.459 190 G HA2 -0.278 3.683 3.960 0.000 0.000 0.217 190 G HA3 -0.278 3.683 3.960 0.000 0.000 0.217 190 G C 1.624 176.468 174.900 -0.094 0.000 1.183 190 G CA 1.002 46.086 45.100 -0.027 0.000 0.776 190 G HN 0.431 nan 8.290 nan 0.000 0.552 191 C N 0.530 119.749 119.300 -0.135 0.000 2.413 191 C HA -0.011 4.449 4.460 0.000 0.000 0.277 191 C C 2.840 177.851 174.990 0.035 0.000 1.265 191 C CA 0.479 59.426 59.018 -0.118 0.000 1.752 191 C CB -1.025 26.732 27.740 0.028 0.000 1.998 191 C HN 0.458 nan 8.230 nan 0.000 0.489 192 I N 0.343 121.014 120.570 0.167 0.000 2.226 192 I HA -0.185 3.985 4.170 0.000 0.000 0.245 192 I C 2.472 178.710 176.117 0.202 0.000 1.100 192 I CA 1.695 63.111 61.300 0.193 0.000 1.374 192 I CB -0.674 37.405 38.000 0.132 0.000 1.057 192 I HN 0.317 nan 8.210 nan 0.000 0.413 193 F N 2.461 122.428 119.950 0.028 0.000 2.186 193 F HA -0.114 4.414 4.527 0.000 0.000 0.299 193 F C 2.417 178.214 175.800 -0.004 0.000 1.090 193 F CA 0.927 58.951 58.000 0.040 0.000 1.307 193 F CB -0.848 38.167 39.000 0.025 0.000 1.019 193 F HN -0.009 nan 8.300 nan 0.000 0.489 194 A N 0.851 123.526 122.820 -0.241 0.000 1.873 194 A HA -0.262 4.058 4.320 0.000 0.000 0.218 194 A C 2.231 179.693 177.584 -0.204 0.000 1.193 194 A CA 2.094 53.897 52.037 -0.390 0.000 0.629 194 A CB -1.154 17.590 19.000 -0.427 0.000 0.826 194 A HN 0.561 nan 8.150 nan 0.000 0.447 195 E N -1.073 119.070 120.200 -0.095 0.000 2.118 195 E HA -0.221 4.129 4.350 0.000 0.000 0.195 195 E C 2.059 178.682 176.600 0.037 0.000 0.992 195 E CA 1.379 57.766 56.400 -0.022 0.000 0.804 195 E CB -0.264 29.474 29.700 0.063 0.000 0.741 195 E HN 0.695 nan 8.360 nan 0.000 0.458 196 M N 0.105 119.769 119.600 0.107 0.000 2.202 196 M HA -0.175 4.305 4.480 0.000 0.000 0.262 196 M C 2.086 178.456 176.300 0.117 0.000 1.063 196 M CA 1.205 56.608 55.300 0.172 0.000 1.097 196 M CB 0.174 32.954 32.600 0.300 0.000 1.382 196 M HN 0.006 nan 8.290 nan 0.000 0.413 197 V N -1.506 118.439 119.914 0.052 0.000 2.521 197 V HA -0.119 4.001 4.120 0.000 0.000 0.239 197 V C 2.347 178.415 176.094 -0.043 0.000 1.053 197 V CA 1.830 64.136 62.300 0.009 0.000 1.073 197 V CB -1.079 30.720 31.823 -0.041 0.000 0.746 197 V HN 0.540 nan 8.190 nan 0.000 0.476 198 T N -1.912 112.583 114.554 -0.098 0.000 3.051 198 T HA -0.132 4.218 4.350 0.000 0.000 0.269 198 T C 1.118 175.766 174.700 -0.087 0.000 1.127 198 T CA 0.620 62.651 62.100 -0.115 0.000 1.107 198 T CB -0.293 68.469 68.868 -0.177 0.000 0.898 198 T HN 0.498 nan 8.240 nan 0.000 0.517 199 R N 0.937 121.402 120.500 -0.057 0.000 3.878 199 R HA -0.134 4.207 4.340 0.000 0.000 0.330 199 R C -0.087 176.186 176.300 -0.044 0.000 1.186 199 R CA 1.139 57.216 56.100 -0.038 0.000 0.885 199 R CB -2.010 28.268 30.300 -0.037 0.000 1.377 199 R HN 0.803 nan 8.270 nan 0.000 0.523 200 R N -1.562 118.897 120.500 -0.070 0.000 2.728 200 R HA 0.608 4.948 4.340 0.000 0.000 0.274 200 R C -1.170 175.042 176.300 -0.145 0.000 1.032 200 R CA -0.122 55.926 56.100 -0.086 0.000 0.866 200 R CB 0.738 30.965 30.300 -0.122 0.000 1.263 200 R HN 0.027 nan 8.270 nan 0.000 0.475 201 A N 1.050 123.762 122.820 -0.179 0.000 2.448 201 A HA 0.297 4.617 4.320 0.000 0.000 0.239 201 A C 0.810 178.124 177.584 -0.450 0.000 1.080 201 A CA -0.374 51.482 52.037 -0.301 0.000 0.779 201 A CB 0.252 19.015 19.000 -0.395 0.000 1.026 201 A HN 0.602 nan 8.150 nan 0.000 0.499 202 L N 0.089 120.960 121.223 -0.587 0.000 2.127 202 L HA 0.273 4.613 4.340 0.000 0.000 0.203 202 L C -0.002 176.234 176.870 -1.058 0.000 1.080 202 L CA 1.695 56.006 54.840 -0.882 0.000 0.768 202 L CB -0.337 41.031 42.059 -1.150 0.000 0.924 202 L HN 0.610 nan 8.230 nan 0.000 0.444 203 F N 0.715 120.440 119.950 -0.374 0.000 2.584 203 F HA 0.397 4.924 4.527 0.000 0.000 0.328 203 F C -2.047 173.353 175.800 -0.667 0.000 1.407 203 F CA -2.831 54.938 58.000 -0.386 0.000 1.145 203 F CB -0.043 38.844 39.000 -0.189 0.000 1.440 203 F HN -0.022 nan 8.300 nan 0.000 0.580 204 P HA 0.083 nan 4.420 nan 0.000 0.231 204 P C 0.747 177.483 177.300 -0.940 0.000 1.756 204 P CA 0.412 62.384 63.100 -1.880 0.000 0.990 204 P CB 0.052 30.805 31.700 -1.578 0.000 1.973 205 G N 0.997 109.551 108.800 -0.410 0.000 2.594 205 G HA2 0.014 3.974 3.960 0.000 0.000 0.243 205 G HA3 0.014 3.974 3.960 0.000 0.000 0.243 205 G C 0.538 175.522 174.900 0.140 0.000 1.229 205 G CA -0.323 44.729 45.100 -0.080 0.000 0.843 205 G HN 0.177 nan 8.290 nan 0.000 0.578 206 D N -1.067 119.369 120.400 0.060 0.000 2.346 206 D HA 0.098 4.738 4.640 0.000 0.000 0.206 206 D C 1.172 177.499 176.300 0.045 0.000 1.001 206 D CA 1.195 55.243 54.000 0.080 0.000 0.871 206 D CB 0.507 41.325 40.800 0.031 0.000 0.943 206 D HN 0.481 nan 8.370 nan 0.000 0.518 207 S N -1.409 114.294 115.700 0.005 0.000 2.636 207 S HA 0.177 4.647 4.470 0.000 0.000 0.266 207 S C 0.395 174.957 174.600 -0.064 0.000 1.147 207 S CA -0.784 57.404 58.200 -0.019 0.000 0.815 207 S CB 1.479 64.659 63.200 -0.033 0.000 1.119 207 S HN -0.161 nan 8.310 nan 0.000 0.470 208 E N -0.405 119.758 120.200 -0.061 0.000 2.265 208 E HA -0.075 4.275 4.350 0.000 0.000 0.196 208 E C 1.312 177.812 176.600 -0.167 0.000 0.996 208 E CA 1.223 57.575 56.400 -0.079 0.000 0.832 208 E CB -0.205 29.480 29.700 -0.026 0.000 0.756 208 E HN 0.519 nan 8.360 nan 0.000 0.491 209 I N 0.521 120.952 120.570 -0.231 0.000 2.731 209 I HA -0.122 4.048 4.170 0.000 0.000 0.260 209 I C 1.774 177.516 176.117 -0.626 0.000 1.138 209 I CA 0.795 61.814 61.300 -0.468 0.000 1.461 209 I CB 0.209 37.964 38.000 -0.408 0.000 1.128 209 I HN -0.105 nan 8.210 nan 0.000 0.438 210 D N 0.001 120.187 120.400 -0.358 0.000 2.104 210 D HA -0.278 4.362 4.640 0.000 0.000 0.194 210 D C 2.088 178.227 176.300 -0.269 0.000 0.994 210 D CA 1.501 55.335 54.000 -0.277 0.000 0.830 210 D CB -0.055 40.664 40.800 -0.135 0.000 0.959 210 D HN 0.250 nan 8.370 nan 0.000 0.452 211 Q N 0.131 119.800 119.800 -0.218 0.000 1.998 211 Q HA -0.148 4.192 4.340 0.000 0.000 0.209 211 Q C 2.428 178.215 176.000 -0.355 0.000 1.002 211 Q CA 1.707 57.385 55.803 -0.208 0.000 0.858 211 Q CB -0.753 27.911 28.738 -0.122 0.000 0.932 211 Q HN 0.432 nan 8.270 nan 0.000 0.416 212 L N -0.672 120.284 121.223 -0.445 0.000 1.990 212 L HA -0.224 4.116 4.340 0.000 0.000 0.213 212 L C 2.303 178.606 176.870 -0.945 0.000 1.072 212 L CA 1.313 55.710 54.840 -0.738 0.000 0.755 212 L CB -0.643 40.886 42.059 -0.883 0.000 0.889 212 L HN 0.268 nan 8.230 nan 0.000 0.432 213 F N 0.350 119.817 119.950 -0.805 0.000 2.134 213 F HA -0.159 4.369 4.527 0.000 0.000 0.299 213 F C 2.695 178.160 175.800 -0.559 0.000 1.097 213 F CA 1.007 58.653 58.000 -0.591 0.000 1.264 213 F CB -1.251 37.616 39.000 -0.221 0.000 1.001 213 F HN 0.055 nan 8.300 nan 0.000 0.479 214 R N 0.432 120.781 120.500 -0.252 0.000 2.105 214 R HA -0.162 4.178 4.340 0.000 0.000 0.239 214 R C 2.094 178.228 176.300 -0.277 0.000 1.135 214 R CA 1.577 57.548 56.100 -0.215 0.000 0.967 214 R CB -0.538 29.707 30.300 -0.092 0.000 0.861 214 R HN 0.261 nan 8.270 nan 0.000 0.442 215 I N 0.127 120.374 120.570 -0.538 0.000 2.226 215 I HA -0.213 3.957 4.170 0.000 0.000 0.245 215 I C 2.046 178.198 176.117 0.059 0.000 1.100 215 I CA 1.516 62.458 61.300 -0.597 0.000 1.374 215 I CB -1.194 36.500 38.000 -0.511 0.000 1.057 215 I HN -0.021 nan 8.210 nan 0.000 0.413 216 F N 1.915 121.831 119.950 -0.056 0.000 2.186 216 F HA -0.065 4.462 4.527 0.000 0.000 0.299 216 F C 2.729 178.465 175.800 -0.107 0.000 1.090 216 F CA 0.878 58.926 58.000 0.080 0.000 1.307 216 F CB -1.363 37.773 39.000 0.226 0.000 1.019 216 F HN 0.079 nan 8.300 nan 0.000 0.489 217 R N -0.590 119.728 120.500 -0.304 0.000 2.235 217 R HA -0.041 4.299 4.340 0.000 0.000 0.213 217 R C 1.622 177.856 176.300 -0.110 0.000 1.059 217 R CA 1.540 57.355 56.100 -0.475 0.000 0.997 217 R CB -0.356 29.510 30.300 -0.724 0.000 0.884 217 R HN 0.249 nan 8.270 nan 0.000 0.462 218 T N -0.785 113.789 114.554 0.033 0.000 3.018 218 T HA 0.175 4.525 4.350 0.000 0.000 0.246 218 T C 1.553 176.359 174.700 0.177 0.000 1.026 218 T CA 0.216 62.375 62.100 0.098 0.000 1.081 218 T CB 0.338 69.341 68.868 0.224 0.000 0.970 218 T HN 0.067 nan 8.240 nan 0.000 0.475 219 L N 0.661 122.044 121.223 0.267 0.000 2.556 219 L HA 0.408 4.749 4.340 0.000 0.000 0.226 219 L C 1.121 178.205 176.870 0.357 0.000 1.089 219 L CA 0.036 55.109 54.840 0.387 0.000 0.864 219 L CB -0.393 41.981 42.059 0.526 0.000 1.067 219 L HN 0.475 nan 8.230 nan 0.000 0.477 220 G N 1.366 110.355 108.800 0.314 0.000 3.295 220 G HA2 -0.201 3.759 3.960 0.000 0.000 0.686 220 G HA3 -0.201 3.759 3.960 0.000 0.000 0.686 220 G C -0.002 174.968 174.900 0.117 0.000 0.958 220 G CA -0.440 44.799 45.100 0.231 0.000 0.787 220 G HN 0.063 nan 8.290 nan 0.000 0.523 221 T N 5.071 119.640 114.554 0.025 0.000 2.718 221 T HA 0.283 4.633 4.350 0.000 0.000 0.265 221 T C -0.960 173.522 174.700 -0.364 0.000 1.014 221 T CA 0.744 62.579 62.100 -0.442 0.000 1.172 221 T CB 0.509 69.147 68.868 -0.383 0.000 1.007 221 T HN 0.710 nan 8.240 nan 0.000 0.500 222 P HA 0.291 nan 4.420 nan 0.000 0.274 222 P C -0.694 176.451 177.300 -0.259 0.000 1.237 222 P CA -0.395 62.378 63.100 -0.544 0.000 0.793 222 P CB 0.801 31.992 31.700 -0.848 0.000 0.977 223 D N -1.804 118.493 120.400 -0.172 0.000 2.559 223 D HA 0.148 4.788 4.640 0.000 0.000 0.250 223 D C 0.840 177.067 176.300 -0.122 0.000 1.135 223 D CA -0.698 53.221 54.000 -0.135 0.000 0.955 223 D CB 0.402 41.146 40.800 -0.093 0.000 1.442 223 D HN 0.128 nan 8.370 nan 0.000 0.471 224 E N -0.238 119.873 120.200 -0.149 0.000 2.284 224 E HA -0.132 4.218 4.350 0.000 0.000 0.200 224 E C 1.588 178.165 176.600 -0.038 0.000 1.008 224 E CA 0.676 57.004 56.400 -0.120 0.000 0.829 224 E CB -0.103 29.518 29.700 -0.132 0.000 0.744 224 E HN 0.382 nan 8.360 nan 0.000 0.491 225 V N 0.860 120.760 119.914 -0.023 0.000 2.275 225 V HA -0.235 3.885 4.120 0.000 0.000 0.215 225 V C 2.391 178.518 176.094 0.055 0.000 1.008 225 V CA 1.542 63.849 62.300 0.011 0.000 1.036 225 V CB -1.178 30.646 31.823 0.002 0.000 0.663 225 V HN 0.224 nan 8.190 nan 0.000 0.468 226 V N -0.316 119.628 119.914 0.049 0.000 2.295 226 V HA -0.295 3.826 4.120 0.000 0.000 0.261 226 V C 0.639 176.883 176.094 0.249 0.000 1.097 226 V CA 2.895 65.252 62.300 0.095 0.000 1.100 226 V CB -0.384 31.428 31.823 -0.018 0.000 0.737 226 V HN 0.789 nan 8.190 nan 0.000 0.458 227 W N 2.584 123.870 121.300 -0.024 0.000 2.538 227 W HA 0.665 5.325 4.660 0.000 0.000 0.291 227 W C -3.111 173.408 176.519 -0.001 0.000 1.020 227 W CA -3.448 53.918 57.345 0.036 0.000 1.375 227 W CB 0.535 30.047 29.460 0.086 0.000 1.247 227 W HN 0.136 nan 8.180 nan 0.000 0.377 228 P HA 0.224 nan 4.420 nan 0.000 0.262 228 P C 0.914 178.187 177.300 -0.045 0.000 1.182 228 P CA 2.380 65.504 63.100 0.041 0.000 0.761 228 P CB 0.817 32.563 31.700 0.077 0.000 0.795 229 G N 1.373 110.067 108.800 -0.176 0.000 2.217 229 G HA2 -0.325 3.635 3.960 0.000 0.000 0.246 229 G HA3 -0.325 3.635 3.960 0.000 0.000 0.246 229 G C 0.969 175.585 174.900 -0.473 0.000 0.990 229 G CA 0.234 45.197 45.100 -0.230 0.000 0.627 229 G HN 0.358 nan 8.290 nan 0.000 0.522 230 V N 1.786 121.220 119.914 -0.799 0.000 2.215 230 V HA -0.269 3.851 4.120 0.000 0.000 0.249 230 V C 3.225 178.782 176.094 -0.895 0.000 1.054 230 V CA 3.809 65.440 62.300 -1.115 0.000 1.012 230 V CB -1.687 29.527 31.823 -1.015 0.000 0.639 230 V HN 1.121 nan 8.190 nan 0.000 0.448 231 T N -2.721 111.189 114.554 -1.072 0.000 2.996 231 T HA -0.164 4.186 4.350 0.000 0.000 0.271 231 T C 1.646 175.954 174.700 -0.654 0.000 1.126 231 T CA 1.556 62.743 62.100 -1.522 0.000 1.103 231 T CB -0.378 67.846 68.868 -1.073 0.000 0.870 231 T HN 0.374 nan 8.240 nan 0.000 0.528 232 S N -0.053 115.415 115.700 -0.386 0.000 2.605 232 S HA 0.386 4.856 4.470 0.000 0.000 0.217 232 S C 0.660 175.199 174.600 -0.101 0.000 0.958 232 S CA -0.577 57.514 58.200 -0.181 0.000 0.919 232 S CB -0.615 62.498 63.200 -0.144 0.000 0.780 232 S HN 0.487 nan 8.310 nan 0.000 0.507 233 M N 1.694 121.236 119.600 -0.096 0.000 2.255 233 M HA 0.249 4.729 4.480 0.000 0.000 0.336 233 M C -1.547 174.800 176.300 0.079 0.000 1.135 233 M CA -1.927 53.377 55.300 0.008 0.000 1.145 233 M CB 0.542 33.150 32.600 0.012 0.000 1.473 233 M HN -0.099 nan 8.290 nan 0.000 0.462 234 P HA -0.170 nan 4.420 nan 0.000 0.217 234 P C -0.262 177.062 177.300 0.040 0.000 1.151 234 P CA 1.544 64.660 63.100 0.028 0.000 0.849 234 P CB 0.193 31.889 31.700 -0.007 0.000 0.787 235 D N -3.428 117.025 120.400 0.088 0.000 2.908 235 D HA 0.064 4.704 4.640 0.000 0.000 0.361 235 D C -0.530 175.854 176.300 0.141 0.000 1.416 235 D CA -0.428 53.617 54.000 0.076 0.000 0.796 235 D CB -0.318 40.521 40.800 0.065 0.000 1.185 235 D HN 0.196 nan 8.370 nan 0.000 0.451 236 Y N 2.135 122.470 120.300 0.059 0.000 2.359 236 Y HA 0.239 4.789 4.550 0.000 0.000 0.334 236 Y C -0.329 175.452 175.900 -0.198 0.000 1.058 236 Y CA -0.039 58.117 58.100 0.093 0.000 1.244 236 Y CB 0.581 39.056 38.460 0.024 0.000 1.187 236 Y HN -0.348 nan 8.280 nan 0.000 0.510 237 K N 8.794 128.181 120.400 -1.689 0.000 2.323 237 K HA 0.271 4.591 4.320 0.000 0.000 0.259 237 K C -2.204 173.669 176.600 -1.210 0.000 0.947 237 K CA -2.354 53.135 56.287 -1.330 0.000 0.819 237 K CB 1.748 33.533 32.500 -1.191 0.000 1.109 237 K HN 0.433 nan 8.250 nan 0.000 0.429 238 P HA -0.112 nan 4.420 nan 0.000 0.229 238 P C 0.841 178.052 177.300 -0.148 0.000 1.160 238 P CA 0.862 63.887 63.100 -0.125 0.000 0.777 238 P CB 0.403 32.107 31.700 0.007 0.000 0.814 239 S N -1.417 114.146 115.700 -0.229 0.000 2.436 239 S HA -0.047 4.423 4.470 0.000 0.000 0.228 239 S C 0.786 175.320 174.600 -0.110 0.000 1.014 239 S CA -0.236 57.870 58.200 -0.155 0.000 0.950 239 S CB -1.368 61.744 63.200 -0.146 0.000 0.784 239 S HN -0.153 nan 8.310 nan 0.000 0.504 240 F N 4.362 124.218 119.950 -0.156 0.000 2.548 240 F HA 0.197 4.724 4.527 0.000 0.000 0.403 240 F C -1.957 173.630 175.800 -0.356 0.000 1.004 240 F CA -2.219 55.664 58.000 -0.194 0.000 1.177 240 F CB -0.886 38.042 39.000 -0.121 0.000 0.974 240 F HN 0.119 nan 8.300 nan 0.000 0.541 241 P HA -0.038 nan 4.420 nan 0.000 0.264 241 P C -0.600 176.297 177.300 -0.671 0.000 1.179 241 P CA 0.137 62.784 63.100 -0.755 0.000 0.763 241 P CB 0.400 31.210 31.700 -1.484 0.000 0.806 242 K N 2.707 122.800 120.400 -0.511 0.000 2.264 242 K HA 0.222 4.543 4.320 0.000 0.000 0.277 242 K C -0.108 176.301 176.600 -0.318 0.000 1.067 242 K CA -0.328 55.778 56.287 -0.301 0.000 0.900 242 K CB 0.689 33.084 32.500 -0.175 0.000 1.124 242 K HN 0.486 nan 8.250 nan 0.000 0.469 243 W N 0.675 121.932 121.300 -0.072 0.000 2.380 243 W HA 0.609 5.269 4.660 0.000 0.000 0.441 243 W C -0.205 176.305 176.519 -0.015 0.000 1.762 243 W CA -0.815 56.516 57.345 -0.024 0.000 1.905 243 W CB 1.374 30.846 29.460 0.019 0.000 1.624 243 W HN 0.394 nan 8.180 nan 0.000 0.717 244 A N 1.137 124.138 122.820 0.301 0.000 2.429 244 A HA 0.424 4.744 4.320 0.000 0.000 0.289 244 A C -0.436 177.237 177.584 0.148 0.000 1.043 244 A CA -0.887 51.247 52.037 0.162 0.000 0.722 244 A CB 1.052 20.119 19.000 0.112 0.000 1.243 244 A HN 0.624 nan 8.150 nan 0.000 0.415 245 R N 2.073 122.653 120.500 0.133 0.000 2.976 245 R HA -0.079 4.261 4.340 0.000 0.000 0.354 245 R C 0.503 176.876 176.300 0.121 0.000 0.794 245 R CA 0.462 56.644 56.100 0.138 0.000 1.085 245 R CB -0.159 30.219 30.300 0.130 0.000 0.896 245 R HN 0.816 nan 8.270 nan 0.000 0.393 246 Q N 3.481 123.346 119.800 0.108 0.000 2.262 246 Q HA -0.128 4.212 4.340 0.000 0.000 0.298 246 Q C -0.616 175.453 176.000 0.115 0.000 1.083 246 Q CA 0.060 55.906 55.803 0.073 0.000 0.962 246 Q CB 0.589 29.340 28.738 0.022 0.000 1.104 246 Q HN 0.556 nan 8.270 nan 0.000 0.376 247 D N 4.363 124.822 120.400 0.098 0.000 2.412 247 D HA -0.122 4.518 4.640 0.000 0.000 0.257 247 D C 0.091 176.482 176.300 0.151 0.000 1.217 247 D CA 0.051 54.132 54.000 0.134 0.000 0.897 247 D CB 0.228 41.077 40.800 0.082 0.000 1.132 247 D HN 0.612 nan 8.370 nan 0.000 0.493 248 F N 2.944 122.878 119.950 -0.026 0.000 2.063 248 F HA -0.379 4.148 4.527 0.000 0.000 0.296 248 F C 2.808 178.572 175.800 -0.060 0.000 1.093 248 F CA 2.184 60.154 58.000 -0.050 0.000 1.229 248 F CB -1.153 37.816 39.000 -0.051 0.000 0.971 248 F HN 0.636 nan 8.300 nan 0.000 0.491 249 S N -1.045 114.716 115.700 0.102 0.000 2.413 249 S HA -0.324 4.146 4.470 0.000 0.000 0.237 249 S C 1.893 176.469 174.600 -0.041 0.000 1.044 249 S CA 1.921 60.137 58.200 0.026 0.000 1.024 249 S CB -0.548 62.674 63.200 0.038 0.000 0.829 249 S HN 0.507 nan 8.310 nan 0.000 0.475 250 K N 0.206 120.569 120.400 -0.060 0.000 2.168 250 K HA 0.307 4.627 4.320 0.000 0.000 0.201 250 K C 2.101 178.604 176.600 -0.161 0.000 1.049 250 K CA 0.649 56.884 56.287 -0.088 0.000 0.974 250 K CB -0.324 32.141 32.500 -0.058 0.000 0.792 250 K HN 0.185 nan 8.250 nan 0.000 0.463 251 V N 1.276 121.046 119.914 -0.240 0.000 2.218 251 V HA -0.196 3.924 4.120 0.000 0.000 0.251 251 V C 0.847 176.726 176.094 -0.359 0.000 1.057 251 V CA 1.423 63.498 62.300 -0.373 0.000 1.022 251 V CB -0.266 31.155 31.823 -0.670 0.000 0.645 251 V HN 0.031 nan 8.190 nan 0.000 0.451 252 V N 0.332 120.020 119.914 -0.376 0.000 2.350 252 V HA 0.275 4.395 4.120 0.000 0.000 0.285 252 V C -1.682 174.311 176.094 -0.168 0.000 1.014 252 V CA -1.218 60.911 62.300 -0.285 0.000 0.831 252 V CB 0.969 32.593 31.823 -0.331 0.000 1.000 252 V HN 0.295 nan 8.190 nan 0.000 0.433 253 P HA 0.035 nan 4.420 nan 0.000 0.213 253 P C -1.271 176.003 177.300 -0.043 0.000 1.170 253 P CA 1.265 64.321 63.100 -0.073 0.000 0.889 253 P CB -0.723 30.936 31.700 -0.069 0.000 0.782 254 P HA -0.121 nan 4.420 nan 0.000 0.217 254 P C 0.447 177.764 177.300 0.028 0.000 1.151 254 P CA 0.862 63.958 63.100 -0.007 0.000 0.849 254 P CB -0.363 31.333 31.700 -0.007 0.000 0.787 255 L N 0.714 121.954 121.223 0.028 0.000 2.456 255 L HA 0.029 4.369 4.340 0.000 0.000 0.272 255 L C 0.741 177.672 176.870 0.102 0.000 1.189 255 L CA 0.058 54.956 54.840 0.096 0.000 0.846 255 L CB -0.195 41.892 42.059 0.047 0.000 1.111 255 L HN -0.008 nan 8.230 nan 0.000 0.475 256 D N 1.283 121.775 120.400 0.152 0.000 2.346 256 D HA -0.033 4.607 4.640 0.000 0.000 0.249 256 D C 0.881 177.264 176.300 0.138 0.000 1.308 256 D CA -0.013 54.066 54.000 0.132 0.000 0.987 256 D CB 0.203 41.093 40.800 0.149 0.000 1.114 256 D HN 0.652 nan 8.370 nan 0.000 0.529 257 E N -0.718 119.550 120.200 0.114 0.000 2.047 257 E HA -0.243 4.107 4.350 0.000 0.000 0.191 257 E C 1.173 177.855 176.600 0.137 0.000 0.987 257 E CA 1.130 57.589 56.400 0.099 0.000 0.799 257 E CB 0.002 29.742 29.700 0.067 0.000 0.752 257 E HN 0.392 nan 8.360 nan 0.000 0.449 258 D N -0.130 120.380 120.400 0.185 0.000 2.087 258 D HA -0.146 4.495 4.640 0.000 0.000 0.192 258 D C 1.838 178.318 176.300 0.300 0.000 0.993 258 D CA 1.549 55.723 54.000 0.291 0.000 0.828 258 D CB -0.893 40.079 40.800 0.287 0.000 0.968 258 D HN 0.371 nan 8.370 nan 0.000 0.448 259 G N 0.829 109.839 108.800 0.351 0.000 2.553 259 G HA2 -0.349 3.611 3.960 0.000 0.000 0.218 259 G HA3 -0.349 3.611 3.960 0.000 0.000 0.218 259 G C 1.715 176.614 174.900 -0.002 0.000 1.195 259 G CA 1.148 46.263 45.100 0.025 0.000 0.779 259 G HN 0.240 nan 8.290 nan 0.000 0.577 260 R N -0.122 120.435 120.500 0.095 0.000 2.133 260 R HA -0.153 4.187 4.340 0.000 0.000 0.245 260 R C 2.957 179.274 176.300 0.029 0.000 1.137 260 R CA 1.763 57.937 56.100 0.123 0.000 0.947 260 R CB -0.755 29.634 30.300 0.148 0.000 0.865 260 R HN 0.412 nan 8.270 nan 0.000 0.437 261 S N 0.319 116.046 115.700 0.046 0.000 2.402 261 S HA -0.142 4.328 4.470 0.000 0.000 0.233 261 S C 1.728 176.303 174.600 -0.041 0.000 1.030 261 S CA 1.075 59.319 58.200 0.072 0.000 1.003 261 S CB -0.141 63.231 63.200 0.288 0.000 0.813 261 S HN 0.184 nan 8.310 nan 0.000 0.477 262 L N 1.420 122.425 121.223 -0.363 0.000 1.982 262 L HA 0.141 4.482 4.340 0.000 0.000 0.206 262 L C 2.145 178.900 176.870 -0.192 0.000 1.078 262 L CA 1.832 56.310 54.840 -0.605 0.000 0.749 262 L CB -1.359 40.179 42.059 -0.869 0.000 0.894 262 L HN 0.408 nan 8.230 nan 0.000 0.436 263 L N -0.036 121.154 121.223 -0.054 0.000 2.040 263 L HA -0.355 3.985 4.340 0.000 0.000 0.228 263 L C 2.785 179.691 176.870 0.060 0.000 1.092 263 L CA 2.835 57.708 54.840 0.054 0.000 0.805 263 L CB -1.590 40.453 42.059 -0.027 0.000 0.905 263 L HN 0.704 nan 8.230 nan 0.000 0.443 264 S N -1.014 114.712 115.700 0.044 0.000 2.372 264 S HA -0.342 4.128 4.470 0.000 0.000 0.227 264 S C 1.817 176.349 174.600 -0.113 0.000 1.044 264 S CA 1.773 59.829 58.200 -0.241 0.000 1.050 264 S CB -0.971 61.825 63.200 -0.674 0.000 0.901 264 S HN 0.788 nan 8.310 nan 0.000 0.447 265 Q N 0.415 120.187 119.800 -0.046 0.000 2.123 265 Q HA 0.124 4.464 4.340 0.000 0.000 0.199 265 Q C 2.449 178.489 176.000 0.066 0.000 0.966 265 Q CA 1.297 57.139 55.803 0.065 0.000 0.845 265 Q CB -0.377 28.402 28.738 0.067 0.000 0.907 265 Q HN 0.575 nan 8.270 nan 0.000 0.439 266 M N 0.411 120.018 119.600 0.012 0.000 2.149 266 M HA -0.175 4.305 4.480 0.000 0.000 0.261 266 M C 1.771 178.053 176.300 -0.028 0.000 1.064 266 M CA 1.447 56.755 55.300 0.014 0.000 1.102 266 M CB -0.172 32.438 32.600 0.017 0.000 1.369 266 M HN 0.247 nan 8.290 nan 0.000 0.408 267 L N -1.951 119.223 121.223 -0.082 0.000 2.558 267 L HA 0.019 4.360 4.340 0.000 0.000 0.225 267 L C 0.568 177.435 176.870 -0.006 0.000 1.128 267 L CA -0.304 54.403 54.840 -0.221 0.000 0.868 267 L CB -0.846 41.058 42.059 -0.257 0.000 1.006 267 L HN 0.209 nan 8.230 nan 0.000 0.454 268 H N -0.506 118.584 119.070 0.033 0.000 3.232 268 H HA -0.184 4.372 4.556 0.000 0.000 0.276 268 H C 0.901 176.297 175.328 0.112 0.000 0.882 268 H CA 0.630 56.734 56.048 0.093 0.000 1.415 268 H CB 0.170 29.959 29.762 0.045 0.000 1.405 268 H HN 0.075 nan 8.280 nan 0.000 0.543 269 Y N 2.023 122.374 120.300 0.086 0.000 2.102 269 Y HA -0.300 4.250 4.550 0.000 0.000 0.280 269 Y C 1.542 177.070 175.900 -0.621 0.000 1.178 269 Y CA 1.757 59.747 58.100 -0.183 0.000 1.146 269 Y CB -0.081 38.312 38.460 -0.113 0.000 0.968 269 Y HN 0.691 nan 8.280 nan 0.000 0.504 270 D N 0.261 120.619 120.400 -0.070 0.000 2.343 270 D HA 0.051 4.691 4.640 0.000 0.000 0.255 270 D C -1.925 174.254 176.300 -0.202 0.000 1.187 270 D CA -1.995 51.768 54.000 -0.395 0.000 0.875 270 D CB 1.111 41.875 40.800 -0.061 0.000 1.136 270 D HN -0.110 nan 8.370 nan 0.000 0.469 271 P HA -0.248 nan 4.420 nan 0.000 0.218 271 P C 0.792 178.061 177.300 -0.050 0.000 1.165 271 P CA 1.459 64.514 63.100 -0.074 0.000 0.922 271 P CB 0.025 31.726 31.700 0.002 0.000 0.794 272 N N -1.049 117.629 118.700 -0.037 0.000 2.348 272 N HA -0.141 4.600 4.740 0.000 0.000 0.185 272 N C 1.377 176.830 175.510 -0.096 0.000 1.019 272 N CA 0.959 53.986 53.050 -0.039 0.000 0.880 272 N CB -0.162 38.323 38.487 -0.004 0.000 0.965 272 N HN 0.286 nan 8.380 nan 0.000 0.437 273 K N 1.254 121.535 120.400 -0.198 0.000 2.108 273 K HA 0.037 4.358 4.320 0.000 0.000 0.204 273 K C 0.734 177.188 176.600 -0.244 0.000 1.036 273 K CA -0.054 56.011 56.287 -0.370 0.000 0.965 273 K CB -0.610 31.268 32.500 -1.036 0.000 0.804 273 K HN 0.036 nan 8.250 nan 0.000 0.454 274 R N 2.380 122.792 120.500 -0.147 0.000 3.491 274 R HA -0.143 4.197 4.340 0.000 0.000 0.269 274 R C 0.121 176.429 176.300 0.012 0.000 0.661 274 R CA 0.052 56.172 56.100 0.034 0.000 1.041 274 R CB -0.875 29.473 30.300 0.081 0.000 0.934 274 R HN 0.230 nan 8.270 nan 0.000 0.360 275 I N 4.107 124.697 120.570 0.035 0.000 2.906 275 I HA -0.173 3.997 4.170 0.000 0.000 0.301 275 I C 0.620 176.765 176.117 0.048 0.000 1.221 275 I CA 0.827 62.152 61.300 0.042 0.000 1.435 275 I CB 0.532 38.570 38.000 0.064 0.000 1.345 275 I HN 0.765 nan 8.210 nan 0.000 0.558 276 S N 5.077 120.804 115.700 0.045 0.000 2.560 276 S HA 0.084 4.554 4.470 0.000 0.000 0.276 276 S C 1.265 175.918 174.600 0.088 0.000 1.350 276 S CA 0.240 58.469 58.200 0.049 0.000 1.024 276 S CB 1.218 64.450 63.200 0.054 0.000 0.864 276 S HN 0.803 nan 8.310 nan 0.000 0.536 277 A N 3.839 126.729 122.820 0.116 0.000 1.898 277 A HA -0.027 4.293 4.320 0.000 0.000 0.216 277 A C 2.171 179.833 177.584 0.129 0.000 1.181 277 A CA 1.551 53.679 52.037 0.151 0.000 0.620 277 A CB -0.753 18.392 19.000 0.240 0.000 0.819 277 A HN 0.927 nan 8.150 nan 0.000 0.442 278 K N -0.248 120.229 120.400 0.128 0.000 2.020 278 K HA -0.201 4.119 4.320 0.000 0.000 0.212 278 K C 2.222 178.899 176.600 0.128 0.000 1.050 278 K CA 1.578 57.934 56.287 0.114 0.000 0.929 278 K CB -0.352 32.209 32.500 0.103 0.000 0.714 278 K HN 0.387 nan 8.250 nan 0.000 0.443 279 A N 0.971 123.867 122.820 0.126 0.000 1.873 279 A HA -0.030 4.290 4.320 0.000 0.000 0.215 279 A C 2.231 179.939 177.584 0.207 0.000 1.186 279 A CA 1.721 53.846 52.037 0.147 0.000 0.616 279 A CB -0.794 18.277 19.000 0.119 0.000 0.823 279 A HN 0.472 nan 8.150 nan 0.000 0.442 280 A N -0.759 122.181 122.820 0.200 0.000 2.298 280 A HA 0.036 4.357 4.320 0.000 0.000 0.215 280 A C 1.519 179.374 177.584 0.452 0.000 1.193 280 A CA 1.426 53.635 52.037 0.285 0.000 0.697 280 A CB -0.695 18.429 19.000 0.206 0.000 0.774 280 A HN 0.495 nan 8.150 nan 0.000 0.492 281 L N -2.232 119.203 121.223 0.355 0.000 2.640 281 L HA 0.316 4.656 4.340 0.000 0.000 0.230 281 L C 1.686 178.898 176.870 0.571 0.000 1.123 281 L CA 0.800 55.875 54.840 0.391 0.000 0.900 281 L CB 0.166 42.302 42.059 0.129 0.000 1.146 281 L HN 0.211 nan 8.230 nan 0.000 0.484 282 A N -1.332 121.761 122.820 0.454 0.000 2.684 282 A HA 0.156 4.476 4.320 0.000 0.000 0.288 282 A C 0.030 177.833 177.584 0.366 0.000 1.337 282 A CA -0.192 52.057 52.037 0.353 0.000 0.946 282 A CB -0.763 18.372 19.000 0.224 0.000 1.093 282 A HN 0.291 nan 8.150 nan 0.000 0.543 283 H N 0.672 119.963 119.070 0.368 0.000 2.463 283 H HA 0.297 4.853 4.556 0.000 0.000 0.332 283 H C -1.944 173.405 175.328 0.035 0.000 1.127 283 H CA -1.913 54.207 56.048 0.119 0.000 1.238 283 H CB 1.940 31.729 29.762 0.045 0.000 1.478 283 H HN 0.020 nan 8.280 nan 0.000 0.499 284 P HA -0.271 nan 4.420 nan 0.000 0.220 284 P C 1.561 178.890 177.300 0.048 0.000 1.155 284 P CA 1.294 64.371 63.100 -0.037 0.000 0.880 284 P CB -0.220 31.389 31.700 -0.152 0.000 0.790 285 F N 0.034 119.951 119.950 -0.056 0.000 2.111 285 F HA -0.242 4.285 4.527 0.000 0.000 0.300 285 F C 1.859 177.493 175.800 -0.276 0.000 1.088 285 F CA 1.688 59.552 58.000 -0.226 0.000 1.243 285 F CB -0.857 37.870 39.000 -0.454 0.000 0.996 285 F HN -0.223 nan 8.300 nan 0.000 0.483 286 F N 0.920 120.943 119.950 0.123 0.000 2.661 286 F HA -0.068 4.459 4.527 0.000 0.000 0.298 286 F C 2.520 178.199 175.800 -0.203 0.000 1.137 286 F CA 0.691 58.614 58.000 -0.129 0.000 1.454 286 F CB -1.586 37.355 39.000 -0.099 0.000 1.103 286 F HN 0.200 nan 8.300 nan 0.000 0.577 287 Q N 1.679 121.487 119.800 0.013 0.000 2.103 287 Q HA -0.293 4.047 4.340 0.000 0.000 0.213 287 Q C 0.517 176.472 176.000 -0.076 0.000 1.008 287 Q CA 2.500 58.286 55.803 -0.028 0.000 0.879 287 Q CB -0.964 27.756 28.738 -0.029 0.000 0.946 287 Q HN 0.483 nan 8.270 nan 0.000 0.413 288 D N 1.014 121.350 120.400 -0.106 0.000 2.491 288 D HA 0.101 4.741 4.640 0.000 0.000 0.228 288 D C 0.264 176.477 176.300 -0.145 0.000 1.183 288 D CA -0.326 53.605 54.000 -0.114 0.000 0.827 288 D CB 0.064 40.803 40.800 -0.103 0.000 0.989 288 D HN 0.160 nan 8.370 nan 0.000 0.494 289 V N 1.412 121.208 119.914 -0.196 0.000 2.540 289 V HA 0.275 4.395 4.120 0.000 0.000 0.297 289 V C 0.478 176.478 176.094 -0.156 0.000 1.024 289 V CA 0.780 62.946 62.300 -0.223 0.000 1.105 289 V CB 0.413 31.961 31.823 -0.459 0.000 0.938 289 V HN 0.535 nan 8.190 nan 0.000 0.482 290 T N 3.833 118.328 114.554 -0.098 0.000 2.735 290 T HA 0.495 4.846 4.350 0.000 0.000 0.262 290 T C -0.244 174.437 174.700 -0.030 0.000 0.955 290 T CA -0.586 61.480 62.100 -0.058 0.000 1.022 290 T CB 1.486 70.325 68.868 -0.048 0.000 1.455 290 T HN 0.739 nan 8.240 nan 0.000 0.583 291 K N 1.907 122.297 120.400 -0.017 0.000 2.753 291 K HA 0.436 4.756 4.320 0.000 0.000 0.185 291 K C -2.702 173.884 176.600 -0.024 0.000 1.071 291 K CA -1.644 54.639 56.287 -0.008 0.000 0.999 291 K CB 0.673 33.188 32.500 0.025 0.000 1.244 291 K HN 0.433 nan 8.250 nan 0.000 0.594 292 P HA 0.085 nan 4.420 nan 0.000 0.274 292 P C -0.778 176.493 177.300 -0.048 0.000 1.237 292 P CA -0.592 62.481 63.100 -0.045 0.000 0.793 292 P CB 1.055 32.723 31.700 -0.053 0.000 0.977 293 V N 3.976 123.880 119.914 -0.016 0.000 2.350 293 V HA 0.244 4.364 4.120 0.000 0.000 0.276 293 V C -1.612 174.505 176.094 0.038 0.000 1.028 293 V CA -1.440 60.863 62.300 0.005 0.000 0.860 293 V CB 0.585 32.414 31.823 0.011 0.000 0.990 293 V HN 0.667 nan 8.190 nan 0.000 0.453 294 P HA -0.021 nan 4.420 nan 0.000 0.271 294 P C -0.278 177.171 177.300 0.247 0.000 1.233 294 P CA -0.134 63.071 63.100 0.175 0.000 0.795 294 P CB 0.480 32.240 31.700 0.100 0.000 0.936 295 H N 0.687 119.901 119.070 0.240 0.000 2.646 295 H HA 0.485 5.041 4.556 0.000 0.000 0.325 295 H C -0.613 174.852 175.328 0.227 0.000 1.075 295 H CA -0.425 55.730 56.048 0.178 0.000 1.421 295 H CB 0.341 30.186 29.762 0.138 0.000 1.461 295 H HN 0.227 nan 8.280 nan 0.000 0.525 296 L N 0.000 121.219 121.223 -0.006 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 296 L CB 0.000 42.111 42.059 0.086 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502