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 3k35_1_A DATA FIRST_RESID 13 DATA SEQUENCE KGKCGLPEIF DPPEELERKV WELARLVWQS SSVVFHTGAG ISTASGIPDF DATA SEQUENCE RGPHGVWTME ERGLAPKFDT TFESARPTQT HMALVQLERV GLLRFLVSQN DATA SEQUENCE VDGLHVRSGF PRDKLAELHG NMFVEECAKC KTQYVRDTVV GTMGLKATGR DATA SEQUENCE LCTVXXXXXX XXCRGELRDT ILDWEDSLPD RDLALADEAS RNADLSITLG DATA SEQUENCE TSLQIRPSGN LPLATKRRGG RLVIVNLQPT KHDRHADLRI HGYVDEVMTR DATA SEQUENCE LMKHLGLEIP AWDGPRVLER ALPPLPRPPT PK 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.564 176.600 -0.060 0.000 0.988 13 K CA 0.000 56.141 56.287 -0.243 0.000 0.838 13 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 14 G N 0.884 109.679 108.800 -0.010 0.000 2.645 14 G HA2 0.138 4.104 3.960 0.010 0.000 0.239 14 G HA3 0.138 4.104 3.960 0.010 0.000 0.239 14 G C -0.136 174.797 174.900 0.055 0.000 1.331 14 G CA 0.355 45.478 45.100 0.037 0.000 0.890 14 G HN 1.657 nan 8.290 nan 0.000 0.572 15 K N -1.315 119.125 120.400 0.066 0.000 2.262 15 K HA 0.618 4.944 4.320 0.010 0.000 0.282 15 K C 0.111 176.771 176.600 0.100 0.000 1.066 15 K CA 0.260 56.585 56.287 0.064 0.000 0.901 15 K CB 0.468 32.992 32.500 0.039 0.000 1.089 15 K HN 1.467 nan 8.250 nan 0.000 0.476 16 C N 0.813 120.179 119.300 0.109 0.000 2.456 16 C HA 0.878 5.344 4.460 0.010 0.000 0.325 16 C C 1.675 176.728 174.990 0.105 0.000 1.217 16 C CA 0.306 59.410 59.018 0.143 0.000 1.687 16 C CB 0.866 28.722 27.740 0.194 0.000 2.270 16 C HN 1.564 nan 8.230 nan 0.000 0.499 17 G N 1.974 110.836 108.800 0.103 0.000 2.143 17 G HA2 -0.216 3.750 3.960 0.010 0.000 0.248 17 G HA3 -0.216 3.750 3.960 0.010 0.000 0.248 17 G C -0.027 174.909 174.900 0.059 0.000 0.991 17 G CA -0.102 45.049 45.100 0.085 0.000 0.689 17 G HN 0.738 nan 8.290 nan 0.000 0.522 18 L N 0.935 122.186 121.223 0.047 0.000 2.506 18 L HA 0.276 4.622 4.340 0.010 0.000 0.281 18 L C -1.286 175.593 176.870 0.015 0.000 1.228 18 L CA -1.462 53.393 54.840 0.026 0.000 0.850 18 L CB 0.157 42.225 42.059 0.016 0.000 1.110 18 L HN -0.018 nan 8.230 nan 0.000 0.496 19 P HA 0.097 nan 4.420 nan 0.000 0.269 19 P C -0.907 176.370 177.300 -0.037 0.000 1.209 19 P CA -0.244 62.855 63.100 -0.001 0.000 0.776 19 P CB 0.494 32.194 31.700 -0.000 0.000 0.876 20 E N 1.389 121.561 120.200 -0.047 0.000 2.345 20 E HA 0.460 4.816 4.350 0.010 0.000 0.259 20 E C -0.169 176.308 176.600 -0.206 0.000 1.117 20 E CA -0.531 55.772 56.400 -0.162 0.000 0.913 20 E CB 0.637 30.208 29.700 -0.216 0.000 1.057 20 E HN 0.354 nan 8.360 nan 0.000 0.432 21 I N 1.110 121.441 120.570 -0.398 0.000 2.545 21 I HA 0.356 4.532 4.170 0.010 0.000 0.292 21 I C -1.079 174.703 176.117 -0.558 0.000 1.040 21 I CA -0.763 60.321 61.300 -0.360 0.000 1.068 21 I CB 1.193 38.883 38.000 -0.517 0.000 1.251 21 I HN 0.342 nan 8.210 nan 0.000 0.424 22 F N 2.836 122.733 119.950 -0.089 0.000 2.496 22 F HA 0.319 4.851 4.527 0.008 0.000 0.341 22 F C -0.047 175.741 175.800 -0.020 0.000 1.134 22 F CA -0.916 57.048 58.000 -0.060 0.000 0.968 22 F CB 1.073 40.020 39.000 -0.087 0.000 1.205 22 F HN 0.346 nan 8.300 nan 0.000 0.436 23 D N 5.639 126.132 120.400 0.156 0.000 2.493 23 D HA 0.045 4.691 4.640 0.010 0.000 0.240 23 D C -1.945 174.433 176.300 0.129 0.000 1.142 23 D CA -0.569 53.509 54.000 0.130 0.000 0.872 23 D CB 0.574 41.450 40.800 0.127 0.000 1.173 23 D HN 0.170 nan 8.370 nan 0.000 0.467 24 P HA 0.085 nan 4.420 nan 0.000 0.273 24 P C -2.043 175.301 177.300 0.073 0.000 1.250 24 P CA -1.137 62.008 63.100 0.074 0.000 0.793 24 P CB 0.212 31.943 31.700 0.052 0.000 1.011 25 P HA -0.172 nan 4.420 nan 0.000 0.216 25 P C 1.542 178.881 177.300 0.065 0.000 1.157 25 P CA 1.775 64.913 63.100 0.063 0.000 0.880 25 P CB -0.030 31.698 31.700 0.047 0.000 0.791 26 E N -1.058 119.174 120.200 0.053 0.000 2.152 26 E HA -0.156 4.200 4.350 0.010 0.000 0.192 26 E C 1.969 178.606 176.600 0.061 0.000 0.983 26 E CA 0.614 57.044 56.400 0.051 0.000 0.818 26 E CB -0.173 29.549 29.700 0.037 0.000 0.758 26 E HN 0.231 nan 8.360 nan 0.000 0.467 27 E N 1.137 121.375 120.200 0.064 0.000 2.047 27 E HA -0.139 4.217 4.350 0.010 0.000 0.191 27 E C 2.177 178.827 176.600 0.084 0.000 0.987 27 E CA 0.421 56.864 56.400 0.071 0.000 0.799 27 E CB -0.265 29.478 29.700 0.071 0.000 0.752 27 E HN 0.252 nan 8.360 nan 0.000 0.449 28 L N 1.263 122.540 121.223 0.091 0.000 1.989 28 L HA -0.222 4.124 4.340 0.010 0.000 0.211 28 L C 2.222 179.163 176.870 0.118 0.000 1.071 28 L CA 1.567 56.466 54.840 0.100 0.000 0.749 28 L CB -0.326 41.795 42.059 0.104 0.000 0.890 28 L HN 0.104 nan 8.230 nan 0.000 0.431 29 E N -0.215 120.059 120.200 0.124 0.000 2.097 29 E HA -0.301 4.055 4.350 0.010 0.000 0.196 29 E C 2.069 178.777 176.600 0.181 0.000 1.000 29 E CA 1.381 57.881 56.400 0.167 0.000 0.804 29 E CB -0.483 29.299 29.700 0.135 0.000 0.740 29 E HN 0.456 nan 8.360 nan 0.000 0.454 30 R N 1.164 121.745 120.500 0.134 0.000 2.073 30 R HA -0.089 4.257 4.340 0.010 0.000 0.234 30 R C 2.237 178.636 176.300 0.164 0.000 1.134 30 R CA 1.517 57.703 56.100 0.144 0.000 0.952 30 R CB 0.049 30.409 30.300 0.099 0.000 0.850 30 R HN 0.037 nan 8.270 nan 0.000 0.433 31 K N -0.413 120.058 120.400 0.120 0.000 2.097 31 K HA -0.077 4.249 4.320 0.010 0.000 0.206 31 K C 1.901 178.553 176.600 0.086 0.000 1.049 31 K CA 1.412 57.750 56.287 0.085 0.000 0.933 31 K CB 0.104 32.640 32.500 0.061 0.000 0.717 31 K HN 0.071 nan 8.250 nan 0.000 0.442 32 V N 0.546 120.540 119.914 0.134 0.000 2.548 32 V HA -0.202 3.924 4.120 0.010 0.000 0.249 32 V C 1.860 178.047 176.094 0.154 0.000 1.055 32 V CA 1.130 63.521 62.300 0.150 0.000 1.065 32 V CB -0.467 31.485 31.823 0.216 0.000 0.681 32 V HN 0.534 nan 8.190 nan 0.000 0.462 33 W N 1.382 122.651 121.300 -0.052 0.000 2.358 33 W HA -0.241 4.425 4.660 0.010 0.000 0.303 33 W C 2.398 178.874 176.519 -0.072 0.000 1.208 33 W CA 2.143 59.382 57.345 -0.177 0.000 1.274 33 W CB 0.077 29.428 29.460 -0.182 0.000 1.138 33 W HN 0.387 nan 8.180 nan 0.000 0.515 34 E N 1.047 121.240 120.200 -0.011 0.000 2.077 34 E HA -0.271 4.085 4.350 0.010 0.000 0.193 34 E C 2.123 178.628 176.600 -0.158 0.000 0.989 34 E CA 1.772 58.118 56.400 -0.091 0.000 0.800 34 E CB -0.871 28.834 29.700 0.009 0.000 0.746 34 E HN 0.214 nan 8.360 nan 0.000 0.452 35 L N 0.284 121.432 121.223 -0.125 0.000 2.046 35 L HA 0.007 4.353 4.340 0.010 0.000 0.208 35 L C 2.211 178.917 176.870 -0.273 0.000 1.077 35 L CA 2.214 56.965 54.840 -0.149 0.000 0.747 35 L CB -1.095 40.915 42.059 -0.081 0.000 0.896 35 L HN 0.194 nan 8.230 nan 0.000 0.432 36 A N -0.160 122.419 122.820 -0.400 0.000 1.883 36 A HA -0.289 4.037 4.320 0.010 0.000 0.217 36 A C 2.566 179.656 177.584 -0.823 0.000 1.186 36 A CA 2.013 53.574 52.037 -0.793 0.000 0.624 36 A CB -0.760 17.647 19.000 -0.988 0.000 0.822 36 A HN 0.539 nan 8.150 nan 0.000 0.444 37 R N -0.406 119.787 120.500 -0.511 0.000 2.083 37 R HA -0.124 4.223 4.340 0.010 0.000 0.237 37 R C 2.050 178.299 176.300 -0.086 0.000 1.137 37 R CA 1.793 57.797 56.100 -0.159 0.000 0.951 37 R CB -0.443 29.703 30.300 -0.257 0.000 0.851 37 R HN 0.538 nan 8.270 nan 0.000 0.434 38 L N 0.140 121.274 121.223 -0.148 0.000 2.046 38 L HA -0.171 4.175 4.340 0.010 0.000 0.208 38 L C 2.499 179.311 176.870 -0.097 0.000 1.077 38 L CA 0.950 55.730 54.840 -0.100 0.000 0.747 38 L CB -0.318 41.675 42.059 -0.110 0.000 0.896 38 L HN 0.088 nan 8.230 nan 0.000 0.432 39 V N -1.248 118.560 119.914 -0.176 0.000 2.295 39 V HA -0.283 3.843 4.120 0.010 0.000 0.246 39 V C 2.288 178.340 176.094 -0.071 0.000 1.049 39 V CA 1.725 63.923 62.300 -0.169 0.000 1.024 39 V CB -0.589 31.074 31.823 -0.267 0.000 0.648 39 V HN 0.513 nan 8.190 nan 0.000 0.447 40 W N 0.417 121.672 121.300 -0.076 0.000 2.321 40 W HA -0.182 4.485 4.660 0.011 0.000 0.306 40 W C 2.490 178.978 176.519 -0.052 0.000 1.217 40 W CA 1.518 58.823 57.345 -0.066 0.000 1.257 40 W CB -0.901 28.496 29.460 -0.106 0.000 1.145 40 W HN 0.386 nan 8.180 nan 0.000 0.509 41 Q N -0.616 119.282 119.800 0.164 0.000 2.403 41 Q HA 0.037 4.384 4.340 0.010 0.000 0.203 41 Q C 0.251 176.276 176.000 0.043 0.000 0.932 41 Q CA 0.359 56.211 55.803 0.081 0.000 0.945 41 Q CB 0.134 28.902 28.738 0.050 0.000 1.045 41 Q HN -0.103 nan 8.270 nan 0.000 0.511 42 S N 0.190 115.911 115.700 0.034 0.000 2.456 42 S HA 0.158 4.634 4.470 0.010 0.000 0.316 42 S C 0.808 175.423 174.600 0.026 0.000 1.089 42 S CA -0.586 57.621 58.200 0.013 0.000 1.101 42 S CB 1.713 64.904 63.200 -0.016 0.000 0.995 42 S HN 0.232 nan 8.310 nan 0.000 0.468 43 S N 2.127 117.841 115.700 0.023 0.000 2.371 43 S HA -0.010 4.466 4.470 0.010 0.000 0.224 43 S C 1.040 175.659 174.600 0.031 0.000 1.029 43 S CA 0.192 58.410 58.200 0.029 0.000 0.978 43 S CB -0.037 63.177 63.200 0.023 0.000 0.833 43 S HN 0.566 nan 8.310 nan 0.000 0.466 44 S N 1.493 117.206 115.700 0.022 0.000 2.498 44 S HA 0.558 5.034 4.470 0.010 0.000 0.324 44 S C -0.860 173.752 174.600 0.018 0.000 1.071 44 S CA -0.681 57.536 58.200 0.028 0.000 1.113 44 S CB 0.615 63.827 63.200 0.020 0.000 0.976 44 S HN 0.159 nan 8.310 nan 0.000 0.462 45 V N 6.164 126.100 119.914 0.037 0.000 2.384 45 V HA 0.520 4.646 4.120 0.010 0.000 0.287 45 V C -0.331 175.788 176.094 0.042 0.000 1.020 45 V CA -0.661 61.638 62.300 -0.001 0.000 0.850 45 V CB 1.530 33.361 31.823 0.013 0.000 0.987 45 V HN 0.683 nan 8.190 nan 0.000 0.436 46 V N 5.614 125.509 119.914 -0.032 0.000 2.448 46 V HA 0.524 4.650 4.120 0.010 0.000 0.295 46 V C -0.558 175.455 176.094 -0.135 0.000 1.025 46 V CA -0.503 61.799 62.300 0.003 0.000 0.859 46 V CB 1.668 33.498 31.823 0.012 0.000 0.988 46 V HN 0.657 nan 8.190 nan 0.000 0.431 47 F N 3.410 123.288 119.950 -0.120 0.000 2.422 47 F HA 0.548 5.081 4.527 0.010 0.000 0.333 47 F C 0.676 176.300 175.800 -0.293 0.000 1.095 47 F CA -0.349 57.582 58.000 -0.115 0.000 1.038 47 F CB 1.199 40.126 39.000 -0.121 0.000 1.156 47 F HN 0.448 nan 8.300 nan 0.000 0.483 48 H N 1.232 120.374 119.070 0.120 0.000 2.708 48 H HA 0.305 4.867 4.556 0.010 0.000 0.320 48 H C -0.526 174.840 175.328 0.062 0.000 0.991 48 H CA -0.625 55.458 56.048 0.058 0.000 1.243 48 H CB 1.660 31.441 29.762 0.031 0.000 1.446 48 H HN 0.597 nan 8.280 nan 0.000 0.502 49 T N 0.992 115.614 114.554 0.113 0.000 2.855 49 T HA 0.687 5.043 4.350 0.010 0.000 0.281 49 T C 0.622 175.380 174.700 0.097 0.000 1.007 49 T CA -0.871 61.293 62.100 0.106 0.000 1.009 49 T CB 2.343 71.289 68.868 0.130 0.000 0.983 49 T HN 0.599 nan 8.240 nan 0.000 0.455 50 G N -0.034 108.817 108.800 0.086 0.000 3.108 50 G HA2 0.624 4.590 3.960 0.010 0.000 0.268 50 G HA3 0.624 4.590 3.960 0.010 0.000 0.268 50 G C 0.920 175.873 174.900 0.089 0.000 1.361 50 G CA -0.508 44.650 45.100 0.097 0.000 1.047 50 G HN 0.990 nan 8.290 nan 0.000 0.540 51 A N -0.879 122.021 122.820 0.133 0.000 2.070 51 A HA 0.135 4.461 4.320 0.010 0.000 0.220 51 A C 2.432 180.028 177.584 0.020 0.000 1.159 51 A CA 2.220 54.317 52.037 0.100 0.000 0.656 51 A CB -0.851 18.241 19.000 0.154 0.000 0.800 51 A HN 1.214 nan 8.150 nan 0.000 0.453 52 G N 0.787 109.603 108.800 0.027 0.000 2.470 52 G HA2 -0.138 3.828 3.960 0.010 0.000 0.220 52 G HA3 -0.138 3.828 3.960 0.010 0.000 0.220 52 G C 1.330 176.223 174.900 -0.011 0.000 1.121 52 G CA 1.054 46.157 45.100 0.005 0.000 0.766 52 G HN 0.950 nan 8.290 nan 0.000 0.553 53 I N -2.599 117.949 120.570 -0.036 0.000 3.564 53 I HA 0.313 4.489 4.170 0.010 0.000 0.294 53 I C 1.455 177.526 176.117 -0.076 0.000 1.289 53 I CA 0.582 61.815 61.300 -0.111 0.000 1.325 53 I CB 0.545 38.403 38.000 -0.238 0.000 1.039 53 I HN -0.065 nan 8.210 nan 0.000 0.474 54 S N 0.164 115.859 115.700 -0.008 0.000 2.603 54 S HA 0.038 4.514 4.470 0.010 0.000 0.232 54 S C 1.767 176.343 174.600 -0.040 0.000 1.016 54 S CA 0.578 58.800 58.200 0.038 0.000 0.976 54 S CB 0.184 63.414 63.200 0.050 0.000 0.921 54 S HN 0.710 nan 8.310 nan 0.000 0.516 55 T N 0.650 115.169 114.554 -0.060 0.000 2.821 55 T HA 0.048 4.405 4.350 0.010 0.000 0.267 55 T C 1.892 176.539 174.700 -0.088 0.000 1.046 55 T CA 1.054 63.098 62.100 -0.094 0.000 1.139 55 T CB -0.435 68.389 68.868 -0.073 0.000 0.871 55 T HN 0.271 nan 8.240 nan 0.000 0.454 56 A N 1.816 124.595 122.820 -0.067 0.000 2.172 56 A HA 0.087 4.413 4.320 0.010 0.000 0.216 56 A C 2.477 180.015 177.584 -0.078 0.000 1.154 56 A CA 1.487 53.474 52.037 -0.084 0.000 0.701 56 A CB -0.795 18.158 19.000 -0.079 0.000 0.789 56 A HN 0.713 nan 8.150 nan 0.000 0.465 57 S N -2.388 113.269 115.700 -0.073 0.000 2.556 57 S HA 0.412 4.888 4.470 0.010 0.000 0.216 57 S C 1.250 175.798 174.600 -0.086 0.000 0.970 57 S CA 1.008 59.158 58.200 -0.083 0.000 0.912 57 S CB -0.063 63.077 63.200 -0.101 0.000 0.790 57 S HN 1.802 nan 8.310 nan 0.000 0.504 58 G N 0.963 109.701 108.800 -0.103 0.000 2.179 58 G HA2 -0.166 3.800 3.960 0.010 0.000 0.220 58 G HA3 -0.166 3.800 3.960 0.010 0.000 0.220 58 G C -0.093 174.683 174.900 -0.207 0.000 0.990 58 G CA -0.031 44.997 45.100 -0.120 0.000 0.646 58 G HN 0.563 nan 8.290 nan 0.000 0.517 59 I N 3.032 123.460 120.570 -0.237 0.000 2.315 59 I HA 0.316 4.492 4.170 0.010 0.000 0.291 59 I C -1.757 174.071 176.117 -0.482 0.000 1.006 59 I CA -2.320 58.730 61.300 -0.416 0.000 1.265 59 I CB 1.588 39.477 38.000 -0.185 0.000 1.387 59 I HN -0.089 nan 8.210 nan 0.000 0.475 60 P HA 0.115 nan 4.420 nan 0.000 0.274 60 P C -1.073 175.907 177.300 -0.532 0.000 1.231 60 P CA -0.298 62.474 63.100 -0.547 0.000 0.790 60 P CB 0.758 32.099 31.700 -0.598 0.000 0.951 61 D N 0.596 120.766 120.400 -0.383 0.000 2.403 61 D HA 0.137 4.784 4.640 0.010 0.000 0.278 61 D C 0.506 176.465 176.300 -0.570 0.000 1.230 61 D CA 0.045 53.816 54.000 -0.382 0.000 1.062 61 D CB -0.239 40.491 40.800 -0.115 0.000 1.119 61 D HN 0.257 nan 8.370 nan 0.000 0.557 62 F N -1.933 117.904 119.950 -0.190 0.000 2.553 62 F HA 0.347 4.879 4.527 0.007 0.000 0.282 62 F C 2.132 177.858 175.800 -0.123 0.000 1.089 62 F CA -0.178 57.608 58.000 -0.357 0.000 1.411 62 F CB 0.405 39.140 39.000 -0.441 0.000 1.125 62 F HN -0.001 nan 8.300 nan 0.000 0.610 63 R N -0.058 120.557 120.500 0.193 0.000 2.535 63 R HA 0.273 4.619 4.340 0.010 0.000 0.323 63 R C 0.924 177.298 176.300 0.124 0.000 0.979 63 R CA -0.012 56.215 56.100 0.212 0.000 1.120 63 R CB 0.559 31.009 30.300 0.249 0.000 1.306 63 R HN 0.177 nan 8.270 nan 0.000 0.540 64 G N 1.700 110.543 108.800 0.071 0.000 2.588 64 G HA2 0.115 4.081 3.960 0.010 0.000 0.278 64 G HA3 0.115 4.081 3.960 0.010 0.000 0.278 64 G C -1.734 173.207 174.900 0.068 0.000 1.307 64 G CA -0.993 44.133 45.100 0.043 0.000 1.016 64 G HN -0.186 nan 8.290 nan 0.000 0.503 65 P HA -0.061 nan 4.420 nan 0.000 0.216 65 P C 0.765 178.247 177.300 0.304 0.000 1.150 65 P CA 1.343 64.523 63.100 0.133 0.000 0.837 65 P CB 0.041 31.776 31.700 0.059 0.000 0.786 66 H N -1.714 117.353 119.070 -0.005 0.000 2.486 66 H HA 0.335 4.898 4.556 0.011 0.000 0.284 66 H C 1.069 176.354 175.328 -0.071 0.000 1.103 66 H CA -0.878 55.153 56.048 -0.028 0.000 1.089 66 H CB 0.182 29.919 29.762 -0.042 0.000 1.603 66 H HN 0.076 nan 8.280 nan 0.000 0.557 67 G N 0.444 109.275 108.800 0.052 0.000 2.614 67 G HA2 0.041 4.007 3.960 0.010 0.000 0.239 67 G HA3 0.041 4.007 3.960 0.010 0.000 0.239 67 G C 1.267 176.120 174.900 -0.077 0.000 1.240 67 G CA -0.398 44.667 45.100 -0.059 0.000 0.842 67 G HN 0.133 nan 8.290 nan 0.000 0.584 68 V N 0.614 120.374 119.914 -0.256 0.000 2.250 68 V HA -0.263 3.863 4.120 0.010 0.000 0.250 68 V C 2.359 178.484 176.094 0.052 0.000 1.060 68 V CA 2.333 64.487 62.300 -0.243 0.000 1.030 68 V CB -0.880 30.596 31.823 -0.577 0.000 0.643 68 V HN 0.849 nan 8.190 nan 0.000 0.445 69 W N -0.207 121.211 121.300 0.198 0.000 2.418 69 W HA -0.114 4.549 4.660 0.005 0.000 0.292 69 W C 2.613 179.203 176.519 0.118 0.000 1.213 69 W CA 0.779 58.232 57.345 0.181 0.000 1.283 69 W CB -0.826 28.758 29.460 0.208 0.000 1.119 69 W HN 0.150 nan 8.180 nan 0.000 0.542 70 T N 0.721 115.460 114.554 0.308 0.000 2.759 70 T HA -0.216 4.141 4.350 0.010 0.000 0.269 70 T C 1.800 176.586 174.700 0.142 0.000 1.042 70 T CA 1.222 63.439 62.100 0.194 0.000 1.140 70 T CB -0.250 68.707 68.868 0.150 0.000 0.864 70 T HN -0.047 nan 8.240 nan 0.000 0.455 71 M N 0.797 120.470 119.600 0.122 0.000 2.287 71 M HA 0.139 4.625 4.480 0.010 0.000 0.266 71 M C 2.263 178.621 176.300 0.098 0.000 1.079 71 M CA 0.938 56.279 55.300 0.069 0.000 1.146 71 M CB -1.013 31.601 32.600 0.023 0.000 1.374 71 M HN 0.297 nan 8.290 nan 0.000 0.435 72 E N 0.662 120.962 120.200 0.167 0.000 2.097 72 E HA -0.221 4.135 4.350 0.010 0.000 0.196 72 E C 1.714 178.395 176.600 0.135 0.000 1.000 72 E CA 1.314 57.825 56.400 0.186 0.000 0.804 72 E CB 0.094 29.984 29.700 0.318 0.000 0.740 72 E HN 0.506 nan 8.360 nan 0.000 0.454 73 E N -0.350 119.931 120.200 0.136 0.000 2.267 73 E HA -0.182 4.174 4.350 0.010 0.000 0.197 73 E C 1.609 178.247 176.600 0.062 0.000 0.998 73 E CA 0.745 57.200 56.400 0.091 0.000 0.830 73 E CB 0.050 29.808 29.700 0.095 0.000 0.751 73 E HN 0.190 nan 8.360 nan 0.000 0.491 74 R N -0.721 119.814 120.500 0.058 0.000 2.362 74 R HA 0.141 4.487 4.340 0.010 0.000 0.227 74 R C 0.851 177.169 176.300 0.030 0.000 0.905 74 R CA 0.416 56.536 56.100 0.034 0.000 1.067 74 R CB 0.821 31.133 30.300 0.019 0.000 1.078 74 R HN 0.100 nan 8.270 nan 0.000 0.516 75 G N 1.798 110.625 108.800 0.044 0.000 2.246 75 G HA2 -0.268 3.698 3.960 0.010 0.000 0.273 75 G HA3 -0.268 3.698 3.960 0.010 0.000 0.273 75 G C -0.210 174.710 174.900 0.034 0.000 1.055 75 G CA 0.030 45.154 45.100 0.041 0.000 0.851 75 G HN 0.173 nan 8.290 nan 0.000 0.500 76 L N -0.395 120.850 121.223 0.036 0.000 2.362 76 L HA 0.812 5.158 4.340 0.010 0.000 0.271 76 L C 0.750 177.643 176.870 0.038 0.000 1.002 76 L CA -0.829 54.023 54.840 0.020 0.000 0.818 76 L CB 2.022 44.073 42.059 -0.012 0.000 1.298 76 L HN 0.314 nan 8.230 nan 0.000 0.420 77 A N 3.484 126.325 122.820 0.034 0.000 2.322 77 A HA 0.687 5.013 4.320 0.010 0.000 0.269 77 A C -2.248 175.354 177.584 0.031 0.000 1.094 77 A CA -1.143 50.924 52.037 0.051 0.000 0.807 77 A CB -0.233 18.801 19.000 0.057 0.000 1.047 77 A HN 0.490 nan 8.150 nan 0.000 0.487 78 P HA 0.259 nan 4.420 nan 0.000 0.271 78 P C -0.930 176.378 177.300 0.013 0.000 1.218 78 P CA -0.252 62.832 63.100 -0.026 0.000 0.780 78 P CB 0.647 32.306 31.700 -0.068 0.000 0.901 79 K N 2.366 122.725 120.400 -0.069 0.000 2.265 79 K HA 0.445 4.772 4.320 0.010 0.000 0.267 79 K C -1.391 175.125 176.600 -0.139 0.000 0.994 79 K CA -0.522 55.754 56.287 -0.020 0.000 0.860 79 K CB -0.068 32.422 32.500 -0.018 0.000 1.099 79 K HN 0.165 nan 8.250 nan 0.000 0.448 80 F N 2.276 122.155 119.950 -0.117 0.000 2.399 80 F HA 0.279 4.812 4.527 0.010 0.000 0.334 80 F C 0.909 176.637 175.800 -0.119 0.000 1.097 80 F CA -0.260 57.645 58.000 -0.158 0.000 1.076 80 F CB 1.607 40.474 39.000 -0.223 0.000 1.162 80 F HN 0.581 nan 8.300 nan 0.000 0.495 81 D N 0.967 121.380 120.400 0.023 0.000 2.402 81 D HA 0.081 4.727 4.640 0.010 0.000 0.216 81 D C 0.279 176.582 176.300 0.006 0.000 1.128 81 D CA 0.479 54.481 54.000 0.003 0.000 0.833 81 D CB 0.893 41.674 40.800 -0.031 0.000 0.971 81 D HN 0.446 nan 8.370 nan 0.000 0.503 82 T N -0.261 114.310 114.554 0.029 0.000 2.802 82 T HA 0.270 4.626 4.350 0.010 0.000 0.311 82 T C -0.752 173.918 174.700 -0.051 0.000 1.405 82 T CA -0.527 61.570 62.100 -0.005 0.000 1.016 82 T CB 1.710 70.568 68.868 -0.016 0.000 1.352 82 T HN 0.015 nan 8.240 nan 0.000 0.498 83 T N 0.755 115.263 114.554 -0.077 0.000 2.849 83 T HA 0.454 4.811 4.350 0.010 0.000 0.284 83 T C 1.188 175.821 174.700 -0.111 0.000 1.004 83 T CA -0.413 61.595 62.100 -0.154 0.000 1.021 83 T CB 0.305 69.141 68.868 -0.054 0.000 1.013 83 T HN 0.414 nan 8.240 nan 0.000 0.527 84 F N 0.691 120.651 119.950 0.017 0.000 2.161 84 F HA 0.018 4.550 4.527 0.010 0.000 0.300 84 F C 2.534 178.506 175.800 0.287 0.000 1.089 84 F CA 1.488 59.571 58.000 0.138 0.000 1.282 84 F CB -0.830 38.197 39.000 0.044 0.000 1.010 84 F HN 0.615 nan 8.300 nan 0.000 0.485 85 E N -0.301 120.134 120.200 0.391 0.000 2.110 85 E HA -0.149 4.207 4.350 0.010 0.000 0.193 85 E C 2.134 178.877 176.600 0.238 0.000 0.988 85 E CA 1.547 58.173 56.400 0.377 0.000 0.804 85 E CB -0.335 29.515 29.700 0.251 0.000 0.745 85 E HN 0.333 nan 8.360 nan 0.000 0.458 86 S N -0.555 115.235 115.700 0.151 0.000 2.556 86 S HA 0.405 4.881 4.470 0.010 0.000 0.216 86 S C 0.789 175.435 174.600 0.078 0.000 0.970 86 S CA -0.199 58.068 58.200 0.112 0.000 0.912 86 S CB 0.325 63.566 63.200 0.069 0.000 0.790 86 S HN 0.191 nan 8.310 nan 0.000 0.504 87 A N 2.027 124.883 122.820 0.061 0.000 2.440 87 A HA 0.493 4.819 4.320 0.010 0.000 0.251 87 A C 0.378 177.858 177.584 -0.173 0.000 1.089 87 A CA -0.444 51.572 52.037 -0.036 0.000 0.779 87 A CB 0.187 19.180 19.000 -0.012 0.000 1.022 87 A HN 0.558 nan 8.150 nan 0.000 0.492 88 R N 2.518 122.858 120.500 -0.266 0.000 2.407 88 R HA 0.415 4.762 4.340 0.010 0.000 0.303 88 R C -2.720 173.186 176.300 -0.657 0.000 0.981 88 R CA -1.966 53.800 56.100 -0.556 0.000 0.905 88 R CB 0.894 31.042 30.300 -0.253 0.000 1.099 88 R HN 0.422 nan 8.270 nan 0.000 0.459 89 P HA -0.050 nan 4.420 nan 0.000 0.265 89 P C -0.420 176.684 177.300 -0.327 0.000 1.187 89 P CA 0.209 62.837 63.100 -0.786 0.000 0.766 89 P CB 0.690 31.860 31.700 -0.883 0.000 0.820 90 T N -0.749 113.820 114.554 0.024 0.000 2.788 90 T HA 0.039 4.395 4.350 0.010 0.000 0.280 90 T C 1.323 176.034 174.700 0.017 0.000 0.984 90 T CA -0.353 61.769 62.100 0.036 0.000 0.972 90 T CB 0.276 69.189 68.868 0.074 0.000 1.039 90 T HN 0.192 nan 8.240 nan 0.000 0.530 91 Q N 0.149 119.943 119.800 -0.010 0.000 2.152 91 Q HA -0.100 4.246 4.340 0.010 0.000 0.206 91 Q C 2.824 178.807 176.000 -0.028 0.000 0.985 91 Q CA 2.212 58.009 55.803 -0.011 0.000 0.863 91 Q CB -1.502 27.229 28.738 -0.012 0.000 0.904 91 Q HN 0.914 nan 8.270 nan 0.000 0.422 92 T N -0.306 114.211 114.554 -0.062 0.000 2.777 92 T HA -0.133 4.224 4.350 0.010 0.000 0.266 92 T C 1.519 176.121 174.700 -0.163 0.000 1.040 92 T CA 1.623 63.646 62.100 -0.129 0.000 1.141 92 T CB -0.352 68.412 68.868 -0.172 0.000 0.868 92 T HN 0.655 nan 8.240 nan 0.000 0.444 93 H N 0.621 119.630 119.070 -0.102 0.000 2.319 93 H HA -0.005 4.557 4.556 0.010 0.000 0.299 93 H C 2.332 177.635 175.328 -0.043 0.000 1.092 93 H CA 1.474 57.466 56.048 -0.094 0.000 1.302 93 H CB -0.125 29.521 29.762 -0.193 0.000 1.373 93 H HN 0.149 nan 8.280 nan 0.000 0.497 94 M N 0.101 119.748 119.600 0.078 0.000 2.229 94 M HA -0.031 4.456 4.480 0.010 0.000 0.264 94 M C 2.542 178.862 176.300 0.034 0.000 1.063 94 M CA 1.140 56.480 55.300 0.066 0.000 1.114 94 M CB -1.058 31.577 32.600 0.059 0.000 1.387 94 M HN 0.381 nan 8.290 nan 0.000 0.420 95 A N 0.388 123.199 122.820 -0.014 0.000 1.898 95 A HA -0.084 4.242 4.320 0.010 0.000 0.216 95 A C 2.329 179.862 177.584 -0.085 0.000 1.181 95 A CA 1.159 53.167 52.037 -0.048 0.000 0.620 95 A CB -0.838 18.116 19.000 -0.076 0.000 0.819 95 A HN 0.466 nan 8.150 nan 0.000 0.442 96 L N -0.554 120.593 121.223 -0.128 0.000 2.093 96 L HA -0.148 4.198 4.340 0.010 0.000 0.208 96 L C 2.492 179.432 176.870 0.117 0.000 1.085 96 L CA 0.837 55.583 54.840 -0.158 0.000 0.755 96 L CB -0.600 41.297 42.059 -0.270 0.000 0.904 96 L HN 0.228 nan 8.230 nan 0.000 0.435 97 V N -0.278 119.743 119.914 0.179 0.000 2.282 97 V HA -0.349 3.777 4.120 0.010 0.000 0.249 97 V C 2.513 178.626 176.094 0.032 0.000 1.057 97 V CA 2.132 64.529 62.300 0.162 0.000 1.032 97 V CB -0.465 31.445 31.823 0.146 0.000 0.645 97 V HN 0.453 nan 8.190 nan 0.000 0.447 98 Q N -0.371 119.443 119.800 0.022 0.000 2.123 98 Q HA -0.078 4.268 4.340 0.010 0.000 0.199 98 Q C 2.006 178.002 176.000 -0.006 0.000 0.966 98 Q CA 1.587 57.393 55.803 0.004 0.000 0.845 98 Q CB -0.374 28.370 28.738 0.010 0.000 0.907 98 Q HN 0.630 nan 8.270 nan 0.000 0.439 99 L N 0.439 121.654 121.223 -0.014 0.000 2.083 99 L HA -0.164 4.182 4.340 0.010 0.000 0.209 99 L C 2.543 179.419 176.870 0.010 0.000 1.083 99 L CA 1.459 56.297 54.840 -0.004 0.000 0.752 99 L CB -0.515 41.517 42.059 -0.045 0.000 0.899 99 L HN 0.332 nan 8.230 nan 0.000 0.433 100 E N 0.845 121.041 120.200 -0.007 0.000 2.072 100 E HA -0.197 4.159 4.350 0.010 0.000 0.191 100 E C 2.286 178.831 176.600 -0.092 0.000 0.985 100 E CA 1.233 57.590 56.400 -0.072 0.000 0.801 100 E CB 0.080 29.613 29.700 -0.279 0.000 0.750 100 E HN 0.403 nan 8.360 nan 0.000 0.452 101 R N 0.117 120.566 120.500 -0.083 0.000 2.096 101 R HA -0.108 4.238 4.340 0.010 0.000 0.235 101 R C 2.391 178.674 176.300 -0.029 0.000 1.127 101 R CA 1.569 57.630 56.100 -0.065 0.000 0.968 101 R CB -0.286 29.985 30.300 -0.047 0.000 0.861 101 R HN 0.198 nan 8.270 nan 0.000 0.440 102 V N -2.936 116.974 119.914 -0.006 0.000 3.623 102 V HA 0.366 4.493 4.120 0.010 0.000 0.271 102 V C 1.054 177.163 176.094 0.025 0.000 1.248 102 V CA 0.705 63.014 62.300 0.016 0.000 1.156 102 V CB 0.042 31.885 31.823 0.033 0.000 0.870 102 V HN 0.464 nan 8.190 nan 0.000 0.453 103 G N 0.898 109.708 108.800 0.016 0.000 2.141 103 G HA2 -0.246 3.720 3.960 0.010 0.000 0.242 103 G HA3 -0.246 3.720 3.960 0.010 0.000 0.242 103 G C 0.333 175.265 174.900 0.053 0.000 0.982 103 G CA 0.406 45.524 45.100 0.029 0.000 0.662 103 G HN 0.570 nan 8.290 nan 0.000 0.527 104 L N -0.295 120.966 121.223 0.062 0.000 2.629 104 L HA 0.540 4.886 4.340 0.010 0.000 0.230 104 L C 0.818 177.771 176.870 0.137 0.000 1.151 104 L CA 0.150 55.042 54.840 0.086 0.000 0.924 104 L CB 0.471 42.573 42.059 0.072 0.000 1.137 104 L HN 0.324 nan 8.230 nan 0.000 0.457 105 L N -0.469 120.833 121.223 0.133 0.000 2.441 105 L HA 0.351 4.697 4.340 0.010 0.000 0.270 105 L C 0.779 177.745 176.870 0.160 0.000 0.973 105 L CA -0.533 54.430 54.840 0.205 0.000 0.842 105 L CB 1.587 43.768 42.059 0.204 0.000 1.239 105 L HN -0.108 nan 8.230 nan 0.000 0.406 106 R N 4.222 124.827 120.500 0.176 0.000 2.062 106 R HA 0.226 4.572 4.340 0.010 0.000 0.226 106 R C -0.672 175.794 176.300 0.277 0.000 1.125 106 R CA 1.524 57.729 56.100 0.175 0.000 0.966 106 R CB 0.084 30.472 30.300 0.146 0.000 0.861 106 R HN 0.518 nan 8.270 nan 0.000 0.433 107 F N -1.306 118.701 119.950 0.096 0.000 2.654 107 F HA 0.447 4.980 4.527 0.010 0.000 0.308 107 F C -1.947 173.883 175.800 0.049 0.000 1.108 107 F CA -1.399 56.651 58.000 0.083 0.000 0.957 107 F CB 1.547 40.553 39.000 0.010 0.000 1.309 107 F HN -0.136 nan 8.300 nan 0.000 0.446 108 L N 5.142 126.086 121.223 -0.464 0.000 2.372 108 L HA 0.752 5.098 4.340 0.010 0.000 0.274 108 L C -1.712 174.914 176.870 -0.408 0.000 0.988 108 L CA -0.616 53.959 54.840 -0.441 0.000 0.833 108 L CB 1.563 43.103 42.059 -0.865 0.000 1.236 108 L HN 0.334 nan 8.230 nan 0.000 0.410 109 V N 3.905 123.688 119.914 -0.218 0.000 2.370 109 V HA 0.612 4.738 4.120 0.010 0.000 0.279 109 V C 0.221 176.245 176.094 -0.117 0.000 1.029 109 V CA -0.318 61.921 62.300 -0.102 0.000 0.870 109 V CB 1.097 32.892 31.823 -0.047 0.000 0.984 109 V HN 0.841 nan 8.190 nan 0.000 0.451 110 S N 2.846 118.482 115.700 -0.108 0.000 2.503 110 S HA 0.417 4.894 4.470 0.010 0.000 0.301 110 S C 0.473 175.009 174.600 -0.107 0.000 1.087 110 S CA -0.570 57.599 58.200 -0.051 0.000 1.042 110 S CB 1.956 65.181 63.200 0.043 0.000 1.043 110 S HN 0.796 nan 8.310 nan 0.000 0.489 111 Q N 1.672 121.398 119.800 -0.124 0.000 2.392 111 Q HA 0.183 4.529 4.340 0.010 0.000 0.203 111 Q C -0.338 175.641 176.000 -0.036 0.000 0.917 111 Q CA 0.086 55.695 55.803 -0.324 0.000 0.939 111 Q CB 0.151 28.750 28.738 -0.232 0.000 1.063 111 Q HN 0.512 nan 8.270 nan 0.000 0.516 112 N N 0.771 119.511 118.700 0.066 0.000 2.497 112 N HA -0.009 4.737 4.740 0.010 0.000 0.271 112 N C 0.712 176.294 175.510 0.119 0.000 1.142 112 N CA 0.038 53.169 53.050 0.135 0.000 0.965 112 N CB 1.618 40.176 38.487 0.119 0.000 1.077 112 N HN -0.010 nan 8.380 nan 0.000 0.462 113 V N -1.332 118.662 119.914 0.134 0.000 3.649 113 V HA 0.012 4.138 4.120 0.010 0.000 0.275 113 V C 1.043 177.147 176.094 0.017 0.000 1.281 113 V CA 0.450 62.789 62.300 0.065 0.000 1.143 113 V CB -0.550 31.291 31.823 0.029 0.000 0.892 113 V HN 0.518 nan 8.190 nan 0.000 0.441 114 D N 1.522 121.983 120.400 0.102 0.000 2.378 114 D HA 0.087 4.734 4.640 0.010 0.000 0.222 114 D C 1.822 178.267 176.300 0.242 0.000 0.980 114 D CA 1.023 55.143 54.000 0.201 0.000 0.907 114 D CB -0.518 40.469 40.800 0.310 0.000 0.899 114 D HN 0.823 nan 8.370 nan 0.000 0.527 115 G N -0.069 108.817 108.800 0.144 0.000 2.189 115 G HA2 -0.366 3.600 3.960 0.010 0.000 0.267 115 G HA3 -0.366 3.600 3.960 0.010 0.000 0.267 115 G C 0.975 175.786 174.900 -0.148 0.000 0.975 115 G CA 0.605 45.741 45.100 0.061 0.000 0.644 115 G HN 0.449 nan 8.290 nan 0.000 0.537 116 L N -0.465 120.639 121.223 -0.198 0.000 2.093 116 L HA 0.003 4.350 4.340 0.010 0.000 0.208 116 L C 2.745 179.392 176.870 -0.372 0.000 1.085 116 L CA 1.347 55.917 54.840 -0.450 0.000 0.755 116 L CB -0.449 41.122 42.059 -0.813 0.000 0.904 116 L HN 0.308 nan 8.230 nan 0.000 0.435 117 H N -0.601 118.406 119.070 -0.105 0.000 2.290 117 H HA -0.149 4.413 4.556 0.010 0.000 0.298 117 H C 2.441 177.768 175.328 -0.001 0.000 1.087 117 H CA 1.796 57.815 56.048 -0.048 0.000 1.291 117 H CB -0.448 29.226 29.762 -0.147 0.000 1.369 117 H HN 0.119 nan 8.280 nan 0.000 0.492 118 V N 1.227 121.207 119.914 0.110 0.000 2.282 118 V HA -0.287 3.839 4.120 0.010 0.000 0.249 118 V C 2.505 178.627 176.094 0.047 0.000 1.057 118 V CA 2.089 64.433 62.300 0.073 0.000 1.032 118 V CB -0.439 31.398 31.823 0.023 0.000 0.645 118 V HN 0.342 nan 8.190 nan 0.000 0.447 119 R N 0.637 121.117 120.500 -0.032 0.000 2.189 119 R HA -0.073 4.273 4.340 0.010 0.000 0.218 119 R C 2.423 178.905 176.300 0.302 0.000 1.074 119 R CA 1.232 57.357 56.100 0.042 0.000 0.991 119 R CB -0.400 29.835 30.300 -0.107 0.000 0.883 119 R HN 0.707 nan 8.270 nan 0.000 0.457 120 S N -0.649 115.131 115.700 0.133 0.000 2.481 120 S HA 0.025 4.501 4.470 0.010 0.000 0.231 120 S C 1.475 176.260 174.600 0.308 0.000 0.996 120 S CA 0.686 59.005 58.200 0.200 0.000 0.942 120 S CB 0.299 63.510 63.200 0.020 0.000 0.768 120 S HN 0.481 nan 8.310 nan 0.000 0.520 121 G N 0.175 109.108 108.800 0.221 0.000 2.144 121 G HA2 -0.230 3.736 3.960 0.010 0.000 0.218 121 G HA3 -0.230 3.736 3.960 0.010 0.000 0.218 121 G C -0.187 174.781 174.900 0.115 0.000 0.988 121 G CA -0.156 45.028 45.100 0.140 0.000 0.659 121 G HN 0.557 nan 8.290 nan 0.000 0.522 122 F N 3.459 123.425 119.950 0.025 0.000 2.538 122 F HA 0.482 5.016 4.527 0.011 0.000 0.371 122 F C -1.229 174.544 175.800 -0.045 0.000 1.087 122 F CA -1.704 56.284 58.000 -0.020 0.000 1.250 122 F CB 0.791 39.773 39.000 -0.031 0.000 1.110 122 F HN 0.013 nan 8.300 nan 0.000 0.570 123 P HA 0.083 nan 4.420 nan 0.000 0.271 123 P C -0.113 177.167 177.300 -0.033 0.000 1.226 123 P CA 0.066 63.040 63.100 -0.210 0.000 0.765 123 P CB 0.771 32.280 31.700 -0.319 0.000 0.835 124 R N 2.332 122.845 120.500 0.021 0.000 2.115 124 R HA -0.119 4.227 4.340 0.010 0.000 0.230 124 R C 1.472 177.789 176.300 0.028 0.000 1.111 124 R CA 1.669 57.800 56.100 0.051 0.000 0.976 124 R CB -0.372 29.951 30.300 0.037 0.000 0.870 124 R HN 0.593 nan 8.270 nan 0.000 0.445 125 D N 0.550 120.955 120.400 0.009 0.000 2.378 125 D HA -0.144 4.502 4.640 0.010 0.000 0.222 125 D C 0.640 176.983 176.300 0.072 0.000 0.980 125 D CA 0.986 55.013 54.000 0.046 0.000 0.907 125 D CB -0.009 40.812 40.800 0.036 0.000 0.899 125 D HN 0.142 nan 8.370 nan 0.000 0.527 126 K N -0.511 119.852 120.400 -0.061 0.000 2.537 126 K HA 0.252 4.579 4.320 0.010 0.000 0.206 126 K C -0.516 175.613 176.600 -0.785 0.000 1.041 126 K CA -0.499 55.609 56.287 -0.299 0.000 1.090 126 K CB 0.888 33.304 32.500 -0.140 0.000 0.833 126 K HN 0.025 nan 8.250 nan 0.000 0.493 127 L N 0.536 121.474 121.223 -0.476 0.000 2.381 127 L HA 0.569 4.915 4.340 0.010 0.000 0.274 127 L C -1.498 175.263 176.870 -0.182 0.000 0.988 127 L CA -0.653 53.926 54.840 -0.434 0.000 0.824 127 L CB 1.697 43.668 42.059 -0.147 0.000 1.263 127 L HN 0.018 nan 8.230 nan 0.000 0.410 128 A N 4.397 127.158 122.820 -0.098 0.000 2.271 128 A HA 0.689 5.015 4.320 0.010 0.000 0.317 128 A C -0.662 176.928 177.584 0.010 0.000 1.245 128 A CA -0.499 51.604 52.037 0.109 0.000 0.857 128 A CB 0.374 19.546 19.000 0.288 0.000 1.175 128 A HN 0.724 nan 8.150 nan 0.000 0.512 129 E N 3.855 124.069 120.200 0.025 0.000 2.173 129 E HA 0.246 4.602 4.350 0.010 0.000 0.249 129 E C 0.133 176.744 176.600 0.017 0.000 0.923 129 E CA -0.331 56.075 56.400 0.011 0.000 0.754 129 E CB 1.029 30.752 29.700 0.039 0.000 1.177 129 E HN 0.705 nan 8.360 nan 0.000 0.430 130 L N 0.937 122.132 121.223 -0.046 0.000 2.201 130 L HA -0.115 4.232 4.340 0.010 0.000 0.212 130 L C 1.451 178.409 176.870 0.147 0.000 1.105 130 L CA 1.238 56.070 54.840 -0.012 0.000 0.775 130 L CB -0.286 41.697 42.059 -0.126 0.000 0.913 130 L HN 0.572 nan 8.230 nan 0.000 0.440 131 H N -1.144 117.938 119.070 0.020 0.000 2.652 131 H HA 0.347 4.909 4.556 0.010 0.000 0.274 131 H C 0.966 176.293 175.328 -0.002 0.000 1.021 131 H CA -0.041 56.002 56.048 -0.007 0.000 1.187 131 H CB 0.681 30.424 29.762 -0.032 0.000 1.505 131 H HN 0.349 nan 8.280 nan 0.000 0.530 132 G N 1.378 110.248 108.800 0.117 0.000 2.566 132 G HA2 -0.220 3.746 3.960 0.010 0.000 0.599 132 G HA3 -0.220 3.746 3.960 0.010 0.000 0.599 132 G C -1.459 173.481 174.900 0.067 0.000 1.292 132 G CA -0.599 44.546 45.100 0.075 0.000 0.922 132 G HN 0.350 nan 8.290 nan 0.000 0.514 133 N N -0.252 118.481 118.700 0.056 0.000 2.425 133 N HA 0.356 5.102 4.740 0.010 0.000 0.289 133 N C 1.461 176.997 175.510 0.043 0.000 1.074 133 N CA -0.767 52.329 53.050 0.077 0.000 0.905 133 N CB 1.347 39.902 38.487 0.113 0.000 1.586 133 N HN 0.408 nan 8.380 nan 0.000 0.490 134 M N 2.243 121.821 119.600 -0.036 0.000 2.267 134 M HA -0.058 4.429 4.480 0.010 0.000 0.263 134 M C 0.686 176.829 176.300 -0.261 0.000 1.063 134 M CA 1.418 56.562 55.300 -0.261 0.000 1.090 134 M CB -0.735 31.478 32.600 -0.645 0.000 1.392 134 M HN 0.505 nan 8.290 nan 0.000 0.422 135 F N -0.801 119.112 119.950 -0.062 0.000 2.765 135 F HA 0.115 4.648 4.527 0.010 0.000 0.302 135 F C 0.794 176.606 175.800 0.020 0.000 1.111 135 F CA -0.280 57.714 58.000 -0.010 0.000 1.359 135 F CB 0.106 39.114 39.000 0.012 0.000 1.097 135 F HN -0.282 nan 8.300 nan 0.000 0.577 136 V N 1.747 121.764 119.914 0.172 0.000 2.435 136 V HA 0.269 4.395 4.120 0.010 0.000 0.290 136 V C -0.135 176.021 176.094 0.103 0.000 1.030 136 V CA -0.953 61.434 62.300 0.145 0.000 0.881 136 V CB 1.520 33.418 31.823 0.126 0.000 0.983 136 V HN 0.177 nan 8.190 nan 0.000 0.445 137 E N 3.547 123.825 120.200 0.131 0.000 2.299 137 E HA 0.769 5.125 4.350 0.010 0.000 0.265 137 E C -1.048 175.655 176.600 0.173 0.000 0.911 137 E CA -0.926 55.536 56.400 0.104 0.000 0.789 137 E CB 3.049 32.774 29.700 0.041 0.000 1.246 137 E HN 0.623 nan 8.360 nan 0.000 0.427 138 E N 0.993 121.269 120.200 0.127 0.000 2.292 138 E HA 0.250 4.606 4.350 0.010 0.000 0.272 138 E C -1.477 175.193 176.600 0.117 0.000 0.881 138 E CA -0.940 55.549 56.400 0.148 0.000 0.754 138 E CB 2.117 31.875 29.700 0.097 0.000 1.201 138 E HN 0.667 nan 8.360 nan 0.000 0.425 139 C N 4.163 123.556 119.300 0.156 0.000 2.627 139 C HA 0.365 4.831 4.460 0.010 0.000 0.404 139 C C 1.801 176.832 174.990 0.068 0.000 1.340 139 C CA 0.374 59.454 59.018 0.104 0.000 1.758 139 C CB -0.879 26.947 27.740 0.144 0.000 2.501 139 C HN 0.879 nan 8.230 nan 0.000 0.588 140 A N 4.804 127.650 122.820 0.043 0.000 1.978 140 A HA -0.021 4.305 4.320 0.010 0.000 0.220 140 A C 2.163 179.767 177.584 0.035 0.000 1.170 140 A CA 2.560 54.617 52.037 0.034 0.000 0.636 140 A CB -0.588 18.426 19.000 0.023 0.000 0.810 140 A HN 1.092 nan 8.150 nan 0.000 0.448 141 K N -0.679 119.743 120.400 0.037 0.000 2.017 141 K HA -0.053 4.274 4.320 0.010 0.000 0.207 141 K C 2.211 178.835 176.600 0.040 0.000 1.035 141 K CA 1.477 57.785 56.287 0.035 0.000 0.947 141 K CB -1.725 30.794 32.500 0.032 0.000 0.749 141 K HN 1.098 nan 8.250 nan 0.000 0.443 142 C N -0.753 118.579 119.300 0.052 0.000 2.563 142 C HA 0.433 4.899 4.460 0.010 0.000 0.268 142 C C 1.261 176.281 174.990 0.051 0.000 1.365 142 C CA 0.422 59.470 59.018 0.050 0.000 1.754 142 C CB -0.635 27.138 27.740 0.056 0.000 1.932 142 C HN 0.689 nan 8.230 nan 0.000 0.536 143 K N 0.654 121.092 120.400 0.063 0.000 3.446 143 K HA -0.164 4.162 4.320 0.010 0.000 0.312 143 K C 0.280 176.916 176.600 0.061 0.000 1.329 143 K CA 1.147 57.471 56.287 0.061 0.000 0.935 143 K CB -2.395 30.131 32.500 0.044 0.000 1.281 143 K HN 0.844 nan 8.250 nan 0.000 0.457 144 T N -0.546 114.051 114.554 0.071 0.000 2.884 144 T HA 0.278 4.634 4.350 0.010 0.000 0.298 144 T C 0.243 174.967 174.700 0.039 0.000 0.998 144 T CA -0.506 61.601 62.100 0.012 0.000 1.124 144 T CB 1.405 70.242 68.868 -0.052 0.000 0.931 144 T HN 0.133 nan 8.240 nan 0.000 0.531 145 Q N 1.758 121.527 119.800 -0.053 0.000 2.222 145 Q HA 0.385 4.731 4.340 0.010 0.000 0.252 145 Q C -1.335 174.584 176.000 -0.134 0.000 0.926 145 Q CA -0.726 55.095 55.803 0.030 0.000 0.899 145 Q CB 1.327 30.086 28.738 0.035 0.000 1.250 145 Q HN 0.742 nan 8.270 nan 0.000 0.441 146 Y N 0.071 120.394 120.300 0.039 0.000 2.326 146 Y HA 0.290 4.846 4.550 0.010 0.000 0.331 146 Y C -0.406 175.530 175.900 0.059 0.000 0.962 146 Y CA -0.885 57.240 58.100 0.042 0.000 1.167 146 Y CB 1.308 39.790 38.460 0.037 0.000 1.148 146 Y HN 0.273 nan 8.280 nan 0.000 0.463 147 V N 5.752 125.755 119.914 0.148 0.000 2.408 147 V HA 0.393 4.519 4.120 0.010 0.000 0.267 147 V C 0.216 176.411 176.094 0.168 0.000 1.047 147 V CA -0.817 61.569 62.300 0.144 0.000 0.937 147 V CB 0.188 32.058 31.823 0.080 0.000 0.999 147 V HN 0.607 nan 8.190 nan 0.000 0.472 148 R N 3.181 123.812 120.500 0.218 0.000 2.532 148 R HA 0.282 4.628 4.340 0.010 0.000 0.272 148 R C 0.931 177.397 176.300 0.278 0.000 1.032 148 R CA -0.687 55.542 56.100 0.215 0.000 1.089 148 R CB 0.845 31.254 30.300 0.182 0.000 1.098 148 R HN 0.817 nan 8.270 nan 0.000 0.526 149 D N -0.931 119.598 120.400 0.216 0.000 2.347 149 D HA -0.079 4.568 4.640 0.010 0.000 0.215 149 D C 0.218 176.745 176.300 0.379 0.000 0.976 149 D CA 0.473 54.608 54.000 0.224 0.000 0.884 149 D CB 0.204 41.081 40.800 0.127 0.000 0.915 149 D HN 0.513 nan 8.370 nan 0.000 0.526 150 T N -2.437 112.325 114.554 0.346 0.000 2.883 150 T HA 0.498 4.854 4.350 0.010 0.000 0.296 150 T C 0.099 174.723 174.700 -0.127 0.000 1.117 150 T CA -0.562 61.652 62.100 0.190 0.000 1.006 150 T CB 1.965 70.880 68.868 0.079 0.000 1.191 150 T HN 0.145 nan 8.240 nan 0.000 0.508 151 V N 1.279 120.891 119.914 -0.504 0.000 2.788 151 V HA 0.251 4.377 4.120 0.010 0.000 0.307 151 V C 1.487 177.416 176.094 -0.275 0.000 1.069 151 V CA -0.189 61.726 62.300 -0.641 0.000 1.173 151 V CB 0.400 31.882 31.823 -0.568 0.000 0.925 151 V HN 0.823 nan 8.190 nan 0.000 0.492 152 V N 4.311 124.092 119.914 -0.221 0.000 2.515 152 V HA 0.149 4.275 4.120 0.010 0.000 0.250 152 V C 2.266 178.307 176.094 -0.088 0.000 1.058 152 V CA 2.501 64.737 62.300 -0.106 0.000 1.064 152 V CB -0.655 31.128 31.823 -0.067 0.000 0.675 152 V HN 1.692 nan 8.190 nan 0.000 0.461 153 G N 0.088 108.824 108.800 -0.106 0.000 2.218 153 G HA2 -0.190 3.777 3.960 0.010 0.000 0.216 153 G HA3 -0.190 3.777 3.960 0.010 0.000 0.216 153 G C 0.440 175.307 174.900 -0.055 0.000 0.994 153 G CA 0.443 45.499 45.100 -0.074 0.000 0.637 153 G HN 0.907 nan 8.290 nan 0.000 0.505 154 T N -1.722 112.799 114.554 -0.055 0.000 2.896 154 T HA 0.822 5.178 4.350 0.010 0.000 0.297 154 T C -0.433 174.246 174.700 -0.034 0.000 1.108 154 T CA -0.691 61.389 62.100 -0.033 0.000 1.004 154 T CB 2.573 71.429 68.868 -0.020 0.000 1.159 154 T HN 0.384 nan 8.240 nan 0.000 0.499 155 M N 0.772 120.364 119.600 -0.013 0.000 2.619 155 M HA 0.629 5.115 4.480 0.010 0.000 0.297 155 M C 0.771 177.080 176.300 0.014 0.000 1.229 155 M CA -0.320 54.976 55.300 -0.006 0.000 0.860 155 M CB 2.411 35.013 32.600 0.003 0.000 1.741 155 M HN 1.307 nan 8.290 nan 0.000 0.462 156 G N 1.244 110.053 108.800 0.016 0.000 2.130 156 G HA2 -0.201 3.766 3.960 0.010 0.000 0.216 156 G HA3 -0.201 3.766 3.960 0.010 0.000 0.216 156 G C 0.111 175.026 174.900 0.024 0.000 0.999 156 G CA -0.099 45.018 45.100 0.029 0.000 0.686 156 G HN 0.880 nan 8.290 nan 0.000 0.515 157 L N -2.061 119.172 121.223 0.016 0.000 3.608 157 L HA -0.182 4.164 4.340 0.010 0.000 0.422 157 L C 0.779 177.658 176.870 0.016 0.000 1.260 157 L CA 1.471 56.322 54.840 0.018 0.000 0.889 157 L CB -1.508 40.565 42.059 0.023 0.000 1.821 157 L HN 0.523 nan 8.230 nan 0.000 0.884 158 K N 0.445 120.851 120.400 0.010 0.000 2.123 158 K HA 0.772 5.098 4.320 0.010 0.000 0.248 158 K C 0.645 177.246 176.600 0.000 0.000 0.969 158 K CA -0.118 56.174 56.287 0.008 0.000 0.882 158 K CB 1.396 33.900 32.500 0.008 0.000 1.080 158 K HN 0.235 nan 8.250 nan 0.000 0.441 159 A N 1.127 123.946 122.820 -0.001 0.000 2.548 159 A HA 0.000 4.326 4.320 0.010 0.000 0.247 159 A C 1.119 178.694 177.584 -0.015 0.000 1.067 159 A CA 0.274 52.306 52.037 -0.009 0.000 0.757 159 A CB -0.322 18.673 19.000 -0.008 0.000 0.996 159 A HN 0.877 nan 8.150 nan 0.000 0.504 160 T N 0.014 114.554 114.554 -0.024 0.000 3.067 160 T HA 0.373 4.729 4.350 0.010 0.000 0.261 160 T C 1.354 176.034 174.700 -0.033 0.000 1.110 160 T CA 1.020 63.101 62.100 -0.031 0.000 1.113 160 T CB -0.021 68.823 68.868 -0.040 0.000 0.917 160 T HN 2.362 nan 8.240 nan 0.000 0.499 161 G N 1.018 109.799 108.800 -0.033 0.000 2.144 161 G HA2 -0.185 3.781 3.960 0.010 0.000 0.218 161 G HA3 -0.185 3.781 3.960 0.010 0.000 0.218 161 G C 0.009 174.883 174.900 -0.042 0.000 0.988 161 G CA -0.266 44.815 45.100 -0.031 0.000 0.659 161 G HN 0.694 nan 8.290 nan 0.000 0.522 162 R N -0.641 119.823 120.500 -0.060 0.000 2.711 162 R HA 0.774 5.121 4.340 0.010 0.000 0.284 162 R C 0.133 176.374 176.300 -0.099 0.000 0.968 162 R CA -0.778 55.270 56.100 -0.085 0.000 0.924 162 R CB 1.310 31.539 30.300 -0.119 0.000 1.162 162 R HN 0.171 nan 8.270 nan 0.000 0.465 163 L N 1.229 122.393 121.223 -0.098 0.000 2.334 163 L HA 0.462 4.809 4.340 0.010 0.000 0.275 163 L C 0.203 176.991 176.870 -0.137 0.000 1.036 163 L CA -0.998 53.789 54.840 -0.089 0.000 0.807 163 L CB 1.693 43.724 42.059 -0.048 0.000 1.231 163 L HN 0.655 nan 8.230 nan 0.000 0.438 164 C N 1.297 120.534 119.300 -0.105 0.000 2.652 164 C HA 0.306 4.772 4.460 0.010 0.000 0.412 164 C C 1.576 176.574 174.990 0.013 0.000 1.294 164 C CA 0.165 59.133 59.018 -0.083 0.000 2.127 164 C CB 0.275 28.041 27.740 0.042 0.000 2.691 164 C HN 0.957 nan 8.230 nan 0.000 0.615 165 T N 1.644 116.266 114.554 0.114 0.000 3.182 165 T HA 0.427 4.783 4.350 0.010 0.000 0.277 165 T C 0.160 174.944 174.700 0.141 0.000 1.013 165 T CA 0.474 62.645 62.100 0.119 0.000 0.900 165 T CB -0.842 68.095 68.868 0.115 0.000 1.098 165 T HN 1.071 nan 8.240 nan 0.000 0.543 176 R N 0.174 120.687 120.500 0.023 0.000 4.000 176 R HA -0.061 4.285 4.340 0.010 0.000 0.362 176 R C 1.153 177.453 176.300 0.001 0.000 1.183 176 R CA 2.412 58.516 56.100 0.007 0.000 1.011 176 R CB -3.153 27.150 30.300 0.005 0.000 1.501 176 R HN 2.447 nan 8.270 nan 0.000 0.553 177 G N -0.589 108.218 108.800 0.011 0.000 2.690 177 G HA2 0.338 4.304 3.960 0.010 0.000 0.239 177 G HA3 0.338 4.304 3.960 0.010 0.000 0.239 177 G C 0.027 174.923 174.900 -0.007 0.000 1.233 177 G CA 0.205 45.311 45.100 0.010 0.000 0.847 177 G HN 0.797 nan 8.290 nan 0.000 0.588 178 E N -0.122 120.076 120.200 -0.004 0.000 2.290 178 E HA 0.206 4.562 4.350 0.010 0.000 0.277 178 E C -0.014 176.575 176.600 -0.018 0.000 1.035 178 E CA -0.292 56.099 56.400 -0.015 0.000 0.873 178 E CB 0.390 30.087 29.700 -0.006 0.000 1.029 178 E HN 0.243 nan 8.360 nan 0.000 0.419 179 L N 5.388 126.584 121.223 -0.046 0.000 2.312 179 L HA 0.478 4.824 4.340 0.010 0.000 0.281 179 L C 0.292 177.146 176.870 -0.027 0.000 1.070 179 L CA -0.437 54.372 54.840 -0.052 0.000 0.805 179 L CB 1.026 43.003 42.059 -0.136 0.000 1.174 179 L HN 0.499 nan 8.230 nan 0.000 0.434 180 R N 0.486 120.985 120.500 -0.002 0.000 2.795 180 R HA 0.365 4.711 4.340 0.010 0.000 0.275 180 R C -1.126 175.181 176.300 0.012 0.000 0.981 180 R CA -1.070 55.032 56.100 0.004 0.000 0.917 180 R CB 1.795 32.103 30.300 0.014 0.000 1.202 180 R HN 0.705 nan 8.270 nan 0.000 0.469 181 D N -0.610 119.793 120.400 0.004 0.000 2.363 181 D HA -0.008 4.638 4.640 0.010 0.000 0.240 181 D C 0.483 176.794 176.300 0.019 0.000 1.236 181 D CA -0.329 53.673 54.000 0.004 0.000 0.927 181 D CB 0.696 41.487 40.800 -0.015 0.000 1.150 181 D HN 0.597 nan 8.370 nan 0.000 0.458 182 T N -1.994 112.573 114.554 0.023 0.000 3.174 182 T HA 0.224 4.581 4.350 0.010 0.000 0.269 182 T C 0.541 175.256 174.700 0.025 0.000 1.017 182 T CA -0.606 61.514 62.100 0.033 0.000 0.899 182 T CB -0.158 68.740 68.868 0.050 0.000 1.077 182 T HN 0.304 nan 8.240 nan 0.000 0.552 183 I N 3.210 123.784 120.570 0.006 0.000 2.363 183 I HA 0.245 4.421 4.170 0.010 0.000 0.292 183 I C 0.617 176.731 176.117 -0.006 0.000 1.075 183 I CA -0.993 60.305 61.300 -0.003 0.000 1.333 183 I CB 0.074 38.059 38.000 -0.026 0.000 1.415 183 I HN 0.292 nan 8.210 nan 0.000 0.502 184 L N 5.532 126.748 121.223 -0.011 0.000 2.490 184 L HA 0.058 4.404 4.340 0.010 0.000 0.274 184 L C 0.710 177.534 176.870 -0.076 0.000 1.201 184 L CA 0.259 55.078 54.840 -0.034 0.000 0.869 184 L CB 0.254 42.281 42.059 -0.053 0.000 1.123 184 L HN 0.528 nan 8.230 nan 0.000 0.484 185 D N 1.281 121.659 120.400 -0.035 0.000 2.432 185 D HA 0.077 4.723 4.640 0.010 0.000 0.258 185 D C 0.608 176.892 176.300 -0.027 0.000 1.146 185 D CA -0.361 53.631 54.000 -0.014 0.000 1.015 185 D CB 0.879 41.731 40.800 0.088 0.000 1.107 185 D HN 0.307 nan 8.370 nan 0.000 0.529 186 W N 0.162 121.453 121.300 -0.015 0.000 2.305 186 W HA -0.172 4.493 4.660 0.009 0.000 0.308 186 W C 2.446 178.942 176.519 -0.039 0.000 1.226 186 W CA 2.222 59.544 57.345 -0.038 0.000 1.253 186 W CB -0.639 28.798 29.460 -0.039 0.000 1.146 186 W HN 0.654 nan 8.180 nan 0.000 0.507 187 E N 0.016 120.344 120.200 0.213 0.000 2.385 187 E HA -0.023 4.334 4.350 0.010 0.000 0.194 187 E C 0.419 177.059 176.600 0.066 0.000 1.013 187 E CA 0.832 57.303 56.400 0.117 0.000 0.866 187 E CB -0.568 29.187 29.700 0.093 0.000 0.832 187 E HN 0.111 nan 8.360 nan 0.000 0.500 188 D N 1.399 121.829 120.400 0.050 0.000 2.389 188 D HA 0.177 4.824 4.640 0.010 0.000 0.247 188 D C 0.399 176.710 176.300 0.019 0.000 1.128 188 D CA 0.365 54.382 54.000 0.029 0.000 0.884 188 D CB 1.476 42.288 40.800 0.020 0.000 1.194 188 D HN 0.409 nan 8.370 nan 0.000 0.441 189 S N 1.398 117.114 115.700 0.026 0.000 2.617 189 S HA 0.339 4.815 4.470 0.010 0.000 0.269 189 S C 0.231 174.853 174.600 0.037 0.000 1.292 189 S CA -0.951 57.267 58.200 0.030 0.000 1.010 189 S CB 0.890 64.108 63.200 0.030 0.000 0.944 189 S HN 0.222 nan 8.310 nan 0.000 0.536 190 L N 2.259 123.512 121.223 0.050 0.000 2.439 190 L HA 0.342 4.688 4.340 0.010 0.000 0.269 190 L C -1.869 175.036 176.870 0.059 0.000 1.179 190 L CA -1.515 53.368 54.840 0.070 0.000 0.828 190 L CB -0.661 41.451 42.059 0.089 0.000 1.106 190 L HN 0.546 nan 8.230 nan 0.000 0.467 191 P HA -0.003 nan 4.420 nan 0.000 0.263 191 P C -0.108 177.222 177.300 0.050 0.000 1.195 191 P CA -0.025 63.108 63.100 0.056 0.000 0.762 191 P CB 0.555 32.292 31.700 0.062 0.000 0.799 192 D N 3.124 123.549 120.400 0.041 0.000 2.103 192 D HA -0.212 4.434 4.640 0.010 0.000 0.190 192 D C 1.801 178.120 176.300 0.032 0.000 0.997 192 D CA 1.633 55.653 54.000 0.033 0.000 0.833 192 D CB -0.039 40.777 40.800 0.027 0.000 0.961 192 D HN 0.373 nan 8.370 nan 0.000 0.447 193 R N 1.044 121.566 120.500 0.037 0.000 2.073 193 R HA -0.139 4.207 4.340 0.010 0.000 0.234 193 R C 1.661 177.992 176.300 0.053 0.000 1.134 193 R CA 1.813 57.937 56.100 0.040 0.000 0.952 193 R CB -0.340 29.987 30.300 0.045 0.000 0.850 193 R HN 0.068 nan 8.270 nan 0.000 0.433 194 D N -0.163 120.279 120.400 0.070 0.000 2.104 194 D HA -0.168 4.478 4.640 0.010 0.000 0.194 194 D C 1.636 177.982 176.300 0.077 0.000 0.994 194 D CA 1.241 55.300 54.000 0.098 0.000 0.830 194 D CB -0.218 40.637 40.800 0.092 0.000 0.959 194 D HN 0.133 nan 8.370 nan 0.000 0.452 195 L N 0.411 121.666 121.223 0.053 0.000 2.131 195 L HA -0.005 4.341 4.340 0.010 0.000 0.210 195 L C 1.955 178.826 176.870 0.001 0.000 1.092 195 L CA 1.339 56.200 54.840 0.036 0.000 0.759 195 L CB -0.746 41.337 42.059 0.039 0.000 0.903 195 L HN 0.022 nan 8.230 nan 0.000 0.435 196 A N -0.742 122.075 122.820 -0.005 0.000 1.873 196 A HA -0.114 4.213 4.320 0.010 0.000 0.215 196 A C 2.227 179.758 177.584 -0.089 0.000 1.186 196 A CA 1.694 53.712 52.037 -0.033 0.000 0.616 196 A CB -0.742 18.248 19.000 -0.017 0.000 0.823 196 A HN 0.449 nan 8.150 nan 0.000 0.442 197 L N -0.679 120.483 121.223 -0.103 0.000 2.046 197 L HA -0.180 4.166 4.340 0.010 0.000 0.208 197 L C 3.098 179.656 176.870 -0.520 0.000 1.077 197 L CA 1.007 55.677 54.840 -0.284 0.000 0.747 197 L CB -0.580 41.403 42.059 -0.127 0.000 0.896 197 L HN 0.438 nan 8.230 nan 0.000 0.432 198 A N -0.117 122.564 122.820 -0.231 0.000 1.877 198 A HA -0.245 4.081 4.320 0.010 0.000 0.216 198 A C 1.993 179.502 177.584 -0.124 0.000 1.186 198 A CA 1.991 53.947 52.037 -0.135 0.000 0.620 198 A CB -0.573 18.454 19.000 0.045 0.000 0.822 198 A HN 0.343 nan 8.150 nan 0.000 0.443 199 D N -0.708 119.640 120.400 -0.087 0.000 2.092 199 D HA -0.189 4.457 4.640 0.010 0.000 0.193 199 D C 1.935 178.175 176.300 -0.100 0.000 0.994 199 D CA 1.642 55.604 54.000 -0.065 0.000 0.828 199 D CB -0.366 40.405 40.800 -0.048 0.000 0.963 199 D HN 0.714 nan 8.370 nan 0.000 0.450 200 E N 0.379 120.488 120.200 -0.151 0.000 2.051 200 E HA -0.179 4.177 4.350 0.010 0.000 0.192 200 E C 2.003 178.499 176.600 -0.173 0.000 0.991 200 E CA 1.143 57.452 56.400 -0.152 0.000 0.799 200 E CB -0.006 29.592 29.700 -0.169 0.000 0.748 200 E HN 0.162 nan 8.360 nan 0.000 0.449 201 A N 0.466 123.110 122.820 -0.293 0.000 1.902 201 A HA -0.151 4.175 4.320 0.010 0.000 0.217 201 A C 2.369 179.899 177.584 -0.090 0.000 1.181 201 A CA 1.874 53.764 52.037 -0.245 0.000 0.623 201 A CB -0.512 18.211 19.000 -0.462 0.000 0.818 201 A HN 0.292 nan 8.150 nan 0.000 0.443 202 S N -0.431 115.237 115.700 -0.052 0.000 2.368 202 S HA -0.115 4.361 4.470 0.010 0.000 0.224 202 S C 2.048 176.645 174.600 -0.004 0.000 1.029 202 S CA 1.336 59.558 58.200 0.037 0.000 0.988 202 S CB -0.271 62.994 63.200 0.109 0.000 0.838 202 S HN 0.606 nan 8.310 nan 0.000 0.462 203 R N 1.503 121.983 120.500 -0.033 0.000 2.092 203 R HA 0.077 4.424 4.340 0.010 0.000 0.231 203 R C 1.233 177.511 176.300 -0.036 0.000 1.119 203 R CA 1.302 57.379 56.100 -0.038 0.000 0.970 203 R CB -0.236 30.037 30.300 -0.044 0.000 0.864 203 R HN 0.266 nan 8.270 nan 0.000 0.440 204 N N 0.073 118.749 118.700 -0.039 0.000 2.398 204 N HA 0.088 4.834 4.740 0.010 0.000 0.188 204 N C -0.486 175.012 175.510 -0.021 0.000 1.122 204 N CA 0.234 53.265 53.050 -0.032 0.000 0.866 204 N CB 0.512 38.976 38.487 -0.039 0.000 0.970 204 N HN 0.163 nan 8.380 nan 0.000 0.462 205 A N 0.257 123.068 122.820 -0.015 0.000 2.388 205 A HA 0.160 4.486 4.320 0.010 0.000 0.257 205 A C 0.668 178.244 177.584 -0.014 0.000 1.095 205 A CA -0.292 51.742 52.037 -0.005 0.000 0.791 205 A CB 0.445 19.452 19.000 0.012 0.000 1.029 205 A HN 0.105 nan 8.150 nan 0.000 0.489 206 D N -0.022 120.370 120.400 -0.014 0.000 2.249 206 D HA 0.071 4.717 4.640 0.010 0.000 0.205 206 D C -0.122 176.158 176.300 -0.034 0.000 0.962 206 D CA 1.154 55.142 54.000 -0.020 0.000 0.860 206 D CB 0.196 40.989 40.800 -0.013 0.000 0.955 206 D HN 0.329 nan 8.370 nan 0.000 0.505 207 L N -0.062 121.135 121.223 -0.044 0.000 2.543 207 L HA 0.334 4.680 4.340 0.010 0.000 0.265 207 L C -1.464 175.352 176.870 -0.091 0.000 0.945 207 L CA -0.341 54.453 54.840 -0.076 0.000 0.869 207 L CB 2.425 44.424 42.059 -0.099 0.000 1.294 207 L HN -0.398 nan 8.230 nan 0.000 0.405 208 S N 5.413 121.063 115.700 -0.083 0.000 2.454 208 S HA 0.779 5.256 4.470 0.010 0.000 0.306 208 S C -0.617 173.901 174.600 -0.136 0.000 1.100 208 S CA -0.341 57.834 58.200 -0.042 0.000 1.087 208 S CB 1.026 64.245 63.200 0.031 0.000 1.019 208 S HN 0.507 nan 8.310 nan 0.000 0.480 209 I N 3.070 123.502 120.570 -0.230 0.000 2.418 209 I HA 0.315 4.491 4.170 0.010 0.000 0.287 209 I C 0.393 176.471 176.117 -0.065 0.000 1.008 209 I CA -0.537 60.591 61.300 -0.287 0.000 1.104 209 I CB 2.054 39.635 38.000 -0.699 0.000 1.264 209 I HN 0.558 nan 8.210 nan 0.000 0.438 210 T N 5.389 119.937 114.554 -0.010 0.000 2.875 210 T HA 0.758 5.114 4.350 0.010 0.000 0.284 210 T C -0.571 174.173 174.700 0.072 0.000 0.995 210 T CA -0.636 61.505 62.100 0.068 0.000 1.060 210 T CB 1.138 70.014 68.868 0.013 0.000 0.967 210 T HN 0.392 nan 8.240 nan 0.000 0.476 211 L N 2.641 123.929 121.223 0.109 0.000 2.406 211 L HA 0.603 4.949 4.340 0.010 0.000 0.272 211 L C 1.067 177.966 176.870 0.048 0.000 0.980 211 L CA -0.912 53.975 54.840 0.079 0.000 0.831 211 L CB 1.720 43.845 42.059 0.111 0.000 1.253 211 L HN 1.130 nan 8.230 nan 0.000 0.406 212 G N 1.467 110.280 108.800 0.022 0.000 2.305 212 G HA2 -0.259 3.707 3.960 0.010 0.000 0.287 212 G HA3 -0.259 3.707 3.960 0.010 0.000 0.287 212 G C 0.093 175.018 174.900 0.042 0.000 1.036 212 G CA 0.898 46.010 45.100 0.020 0.000 0.887 212 G HN 0.667 nan 8.290 nan 0.000 0.505 213 T N -1.589 112.991 114.554 0.045 0.000 2.893 213 T HA 0.634 4.990 4.350 0.010 0.000 0.293 213 T C 1.378 176.100 174.700 0.038 0.000 1.027 213 T CA 0.650 62.786 62.100 0.060 0.000 0.988 213 T CB 1.346 70.257 68.868 0.072 0.000 1.043 213 T HN 0.932 nan 8.240 nan 0.000 0.461 214 S N 3.689 119.416 115.700 0.045 0.000 2.558 214 S HA 0.154 4.630 4.470 0.010 0.000 0.217 214 S C 1.200 175.787 174.600 -0.022 0.000 0.975 214 S CA 0.080 58.291 58.200 0.018 0.000 0.912 214 S CB -0.918 62.306 63.200 0.040 0.000 0.776 214 S HN 0.932 nan 8.310 nan 0.000 0.526 215 L N -0.228 120.993 121.223 -0.004 0.000 3.865 215 L HA -0.258 4.088 4.340 0.010 0.000 0.408 215 L C 1.250 178.066 176.870 -0.090 0.000 1.209 215 L CA 0.777 55.595 54.840 -0.037 0.000 0.940 215 L CB -2.308 39.710 42.059 -0.068 0.000 1.971 215 L HN 0.410 nan 8.230 nan 0.000 0.899 216 Q N -0.220 119.566 119.800 -0.022 0.000 2.402 216 Q HA 0.188 4.534 4.340 0.010 0.000 0.206 216 Q C 0.644 176.660 176.000 0.027 0.000 0.919 216 Q CA 0.282 56.078 55.803 -0.013 0.000 0.923 216 Q CB 0.770 29.520 28.738 0.020 0.000 1.048 216 Q HN 0.438 nan 8.270 nan 0.000 0.515 217 I N 3.146 123.749 120.570 0.055 0.000 2.304 217 I HA 0.157 4.333 4.170 0.010 0.000 0.291 217 I C 0.262 176.433 176.117 0.091 0.000 1.018 217 I CA -0.187 61.153 61.300 0.066 0.000 1.260 217 I CB 0.688 38.732 38.000 0.072 0.000 1.390 217 I HN 0.131 nan 8.210 nan 0.000 0.475 218 R N 7.927 128.473 120.500 0.077 0.000 2.531 218 R HA 0.428 4.774 4.340 0.010 0.000 0.273 218 R C -1.705 174.646 176.300 0.086 0.000 1.070 218 R CA -1.290 54.860 56.100 0.084 0.000 1.112 218 R CB 0.163 30.505 30.300 0.070 0.000 1.049 218 R HN 0.353 nan 8.270 nan 0.000 0.508 219 P HA -0.004 nan 4.420 nan 0.000 0.231 219 P C 0.522 177.878 177.300 0.094 0.000 1.168 219 P CA 0.480 63.628 63.100 0.080 0.000 0.779 219 P CB 0.227 31.965 31.700 0.063 0.000 0.844 220 S N 1.152 116.927 115.700 0.126 0.000 2.378 220 S HA -0.186 4.290 4.470 0.010 0.000 0.229 220 S C 2.301 176.962 174.600 0.102 0.000 1.052 220 S CA 1.916 60.183 58.200 0.113 0.000 1.084 220 S CB -1.586 61.687 63.200 0.123 0.000 0.950 220 S HN 0.399 nan 8.310 nan 0.000 0.440 221 G N 1.581 110.449 108.800 0.114 0.000 2.509 221 G HA2 -0.136 3.831 3.960 0.010 0.000 0.218 221 G HA3 -0.136 3.831 3.960 0.010 0.000 0.218 221 G C 1.214 176.243 174.900 0.215 0.000 1.124 221 G CA 0.488 45.666 45.100 0.130 0.000 0.776 221 G HN 0.429 nan 8.290 nan 0.000 0.547 222 N N -0.012 118.774 118.700 0.143 0.000 2.392 222 N HA 0.131 4.877 4.740 0.010 0.000 0.177 222 N C 2.148 177.612 175.510 -0.077 0.000 1.066 222 N CA -0.045 53.017 53.050 0.020 0.000 0.895 222 N CB 0.079 38.574 38.487 0.013 0.000 0.988 222 N HN 0.252 nan 8.380 nan 0.000 0.457 223 L N 1.148 122.353 121.223 -0.030 0.000 2.043 223 L HA -0.147 4.200 4.340 0.010 0.000 0.212 223 L C -0.626 176.160 176.870 -0.141 0.000 1.075 223 L CA 1.632 56.458 54.840 -0.023 0.000 0.752 223 L CB -1.563 40.566 42.059 0.117 0.000 0.891 223 L HN 0.083 nan 8.230 nan 0.000 0.432 224 P HA -0.147 nan 4.420 nan 0.000 0.222 224 P C 1.816 178.969 177.300 -0.245 0.000 1.147 224 P CA 1.202 64.021 63.100 -0.468 0.000 0.790 224 P CB 0.054 31.431 31.700 -0.538 0.000 0.780 225 L N -1.295 119.775 121.223 -0.255 0.000 2.156 225 L HA -0.059 4.288 4.340 0.010 0.000 0.208 225 L C 2.373 179.118 176.870 -0.207 0.000 1.095 225 L CA 1.172 55.839 54.840 -0.288 0.000 0.770 225 L CB -1.094 40.699 42.059 -0.443 0.000 0.914 225 L HN -0.027 nan 8.230 nan 0.000 0.439 226 A N 0.032 122.761 122.820 -0.152 0.000 1.978 226 A HA -0.188 4.139 4.320 0.010 0.000 0.220 226 A C 2.344 179.878 177.584 -0.084 0.000 1.170 226 A CA 2.236 54.211 52.037 -0.103 0.000 0.636 226 A CB -0.740 18.220 19.000 -0.067 0.000 0.810 226 A HN 0.378 nan 8.150 nan 0.000 0.448 227 T N -0.325 114.183 114.554 -0.077 0.000 2.708 227 T HA -0.130 4.226 4.350 0.010 0.000 0.266 227 T C 2.039 176.696 174.700 -0.072 0.000 1.037 227 T CA 1.769 63.834 62.100 -0.058 0.000 1.146 227 T CB -0.170 68.675 68.868 -0.038 0.000 0.865 227 T HN 0.494 nan 8.240 nan 0.000 0.435 228 K N 1.466 121.808 120.400 -0.098 0.000 2.032 228 K HA -0.023 4.303 4.320 0.010 0.000 0.209 228 K C 2.378 178.923 176.600 -0.092 0.000 1.048 228 K CA 1.308 57.538 56.287 -0.095 0.000 0.927 228 K CB -0.265 32.160 32.500 -0.124 0.000 0.712 228 K HN 0.167 nan 8.250 nan 0.000 0.441 229 R N 0.055 120.486 120.500 -0.115 0.000 2.091 229 R HA -0.072 4.275 4.340 0.010 0.000 0.238 229 R C 1.283 177.543 176.300 -0.066 0.000 1.136 229 R CA 1.360 57.401 56.100 -0.098 0.000 0.959 229 R CB -0.036 30.199 30.300 -0.109 0.000 0.856 229 R HN 0.036 nan 8.270 nan 0.000 0.437 230 R N -0.370 120.094 120.500 -0.060 0.000 2.340 230 R HA 0.039 4.385 4.340 0.010 0.000 0.215 230 R C 0.856 177.133 176.300 -0.038 0.000 1.017 230 R CA 0.797 56.870 56.100 -0.045 0.000 1.111 230 R CB 0.311 30.586 30.300 -0.042 0.000 1.049 230 R HN 0.664 nan 8.270 nan 0.000 0.490 231 G N -0.519 108.257 108.800 -0.039 0.000 2.217 231 G HA2 -0.255 3.711 3.960 0.010 0.000 0.246 231 G HA3 -0.255 3.711 3.960 0.010 0.000 0.246 231 G C 0.608 175.489 174.900 -0.030 0.000 0.990 231 G CA -0.036 45.045 45.100 -0.031 0.000 0.627 231 G HN 0.600 nan 8.290 nan 0.000 0.522 232 G N -0.270 108.509 108.800 -0.036 0.000 2.651 232 G HA2 0.511 4.477 3.960 0.010 0.000 0.260 232 G HA3 0.511 4.477 3.960 0.010 0.000 0.260 232 G C 0.170 175.046 174.900 -0.041 0.000 1.216 232 G CA -0.365 44.713 45.100 -0.036 0.000 0.913 232 G HN 0.380 nan 8.290 nan 0.000 0.535 233 R N -1.080 119.393 120.500 -0.045 0.000 2.598 233 R HA 0.528 4.874 4.340 0.010 0.000 0.279 233 R C -1.093 175.169 176.300 -0.062 0.000 0.984 233 R CA -0.879 55.192 56.100 -0.048 0.000 0.999 233 R CB 1.567 31.838 30.300 -0.049 0.000 1.114 233 R HN 0.319 nan 8.270 nan 0.000 0.493 234 L N 1.337 122.525 121.223 -0.058 0.000 2.381 234 L HA 0.450 4.796 4.340 0.010 0.000 0.274 234 L C -1.316 175.514 176.870 -0.067 0.000 0.988 234 L CA -0.655 54.144 54.840 -0.068 0.000 0.824 234 L CB 2.143 44.169 42.059 -0.054 0.000 1.263 234 L HN 0.274 nan 8.230 nan 0.000 0.410 235 V N 6.487 126.347 119.914 -0.090 0.000 2.487 235 V HA 0.531 4.658 4.120 0.010 0.000 0.298 235 V C -0.157 175.887 176.094 -0.084 0.000 1.028 235 V CA -0.421 61.825 62.300 -0.089 0.000 0.860 235 V CB 1.806 33.563 31.823 -0.110 0.000 0.991 235 V HN 0.611 nan 8.190 nan 0.000 0.427 236 I N 5.024 125.546 120.570 -0.081 0.000 2.389 236 I HA 0.466 4.642 4.170 0.010 0.000 0.288 236 I C -0.739 175.305 176.117 -0.121 0.000 0.999 236 I CA -0.738 60.514 61.300 -0.080 0.000 1.129 236 I CB 1.997 39.958 38.000 -0.065 0.000 1.288 236 I HN 0.269 nan 8.210 nan 0.000 0.444 237 V N 5.946 125.808 119.914 -0.087 0.000 2.334 237 V HA 0.520 4.647 4.120 0.010 0.000 0.281 237 V C -0.479 175.561 176.094 -0.090 0.000 1.016 237 V CA -0.450 61.791 62.300 -0.100 0.000 0.832 237 V CB 1.302 33.104 31.823 -0.034 0.000 0.999 237 V HN 0.790 nan 8.190 nan 0.000 0.439 238 N N 2.776 121.389 118.700 -0.145 0.000 2.815 238 N HA 0.408 5.154 4.740 0.010 0.000 0.253 238 N C 0.113 175.554 175.510 -0.116 0.000 1.202 238 N CA -0.685 52.304 53.050 -0.101 0.000 0.925 238 N CB 1.771 40.219 38.487 -0.066 0.000 1.622 238 N HN 0.358 nan 8.380 nan 0.000 0.497 239 L N 0.543 121.683 121.223 -0.139 0.000 2.131 239 L HA 0.156 4.502 4.340 0.010 0.000 0.206 239 L C 0.674 177.449 176.870 -0.158 0.000 1.087 239 L CA 0.975 55.658 54.840 -0.261 0.000 0.767 239 L CB -0.074 41.771 42.059 -0.357 0.000 0.917 239 L HN 0.518 nan 8.230 nan 0.000 0.441 240 Q N -0.686 119.072 119.800 -0.069 0.000 2.180 240 Q HA 0.315 4.661 4.340 0.010 0.000 0.241 240 Q C -2.223 173.794 176.000 0.027 0.000 0.970 240 Q CA -2.097 53.687 55.803 -0.031 0.000 0.919 240 Q CB 0.840 29.568 28.738 -0.017 0.000 1.222 240 Q HN -0.103 nan 8.270 nan 0.000 0.482 241 P HA -0.050 nan 4.420 nan 0.000 0.269 241 P C -0.783 176.524 177.300 0.012 0.000 1.217 241 P CA 0.196 63.316 63.100 0.034 0.000 0.783 241 P CB 0.509 32.213 31.700 0.007 0.000 0.898 242 T N -2.504 112.050 114.554 0.000 0.000 2.907 242 T HA 0.355 4.711 4.350 0.010 0.000 0.290 242 T C 0.968 175.624 174.700 -0.072 0.000 1.066 242 T CA -0.850 61.229 62.100 -0.035 0.000 1.012 242 T CB 1.502 70.348 68.868 -0.036 0.000 1.184 242 T HN 0.204 nan 8.240 nan 0.000 0.522 243 K N -0.525 119.776 120.400 -0.165 0.000 2.103 243 K HA -0.147 4.179 4.320 0.010 0.000 0.207 243 K C 0.949 177.435 176.600 -0.191 0.000 1.048 243 K CA 1.414 57.550 56.287 -0.251 0.000 0.930 243 K CB -0.189 32.036 32.500 -0.459 0.000 0.716 243 K HN 0.619 nan 8.250 nan 0.000 0.444 244 H N 0.047 119.142 119.070 0.041 0.000 2.505 244 H HA 0.079 4.642 4.556 0.012 0.000 0.289 244 H C 0.670 176.007 175.328 0.014 0.000 1.052 244 H CA -0.104 55.996 56.048 0.087 0.000 1.156 244 H CB 0.392 30.243 29.762 0.148 0.000 1.507 244 H HN 0.220 nan 8.280 nan 0.000 0.548 245 D N 1.514 121.946 120.400 0.053 0.000 2.170 245 D HA -0.214 4.432 4.640 0.010 0.000 0.193 245 D C 2.277 178.567 176.300 -0.018 0.000 1.004 245 D CA 1.322 55.333 54.000 0.018 0.000 0.860 245 D CB 0.018 40.827 40.800 0.014 0.000 0.931 245 D HN 0.582 nan 8.370 nan 0.000 0.448 246 R N -0.189 120.246 120.500 -0.108 0.000 2.237 246 R HA -0.076 4.270 4.340 0.010 0.000 0.219 246 R C 1.376 177.573 176.300 -0.172 0.000 1.080 246 R CA 1.085 57.081 56.100 -0.172 0.000 0.995 246 R CB -0.449 29.707 30.300 -0.241 0.000 0.875 246 R HN 0.324 nan 8.270 nan 0.000 0.462 247 H N 0.556 119.638 119.070 0.020 0.000 2.563 247 H HA 0.320 4.883 4.556 0.011 0.000 0.264 247 H C 0.527 175.842 175.328 -0.022 0.000 0.957 247 H CA 0.415 56.457 56.048 -0.010 0.000 1.173 247 H CB 0.253 29.994 29.762 -0.034 0.000 1.420 247 H HN 0.316 nan 8.280 nan 0.000 0.551 248 A N 1.022 123.891 122.820 0.081 0.000 2.388 248 A HA 0.081 4.407 4.320 0.010 0.000 0.257 248 A C 0.859 178.448 177.584 0.008 0.000 1.095 248 A CA -0.363 51.691 52.037 0.027 0.000 0.791 248 A CB 0.584 19.585 19.000 0.002 0.000 1.029 248 A HN 0.180 nan 8.150 nan 0.000 0.489 249 D N -0.170 120.225 120.400 -0.009 0.000 2.289 249 D HA 0.079 4.726 4.640 0.010 0.000 0.207 249 D C -0.309 175.981 176.300 -0.016 0.000 0.966 249 D CA 1.115 55.108 54.000 -0.011 0.000 0.868 249 D CB 0.266 41.054 40.800 -0.020 0.000 0.943 249 D HN 0.302 nan 8.370 nan 0.000 0.514 250 L N 0.392 121.598 121.223 -0.028 0.000 2.543 250 L HA 0.336 4.683 4.340 0.010 0.000 0.265 250 L C -1.425 175.409 176.870 -0.060 0.000 0.945 250 L CA -0.461 54.359 54.840 -0.034 0.000 0.869 250 L CB 2.048 44.083 42.059 -0.040 0.000 1.294 250 L HN -0.351 nan 8.230 nan 0.000 0.405 251 R N 5.571 126.028 120.500 -0.072 0.000 2.387 251 R HA 0.750 5.096 4.340 0.010 0.000 0.314 251 R C -1.143 175.005 176.300 -0.253 0.000 0.958 251 R CA -0.538 55.457 56.100 -0.175 0.000 0.846 251 R CB 1.804 32.015 30.300 -0.148 0.000 1.147 251 R HN 0.577 nan 8.270 nan 0.000 0.447 252 I N 3.262 123.632 120.570 -0.335 0.000 2.411 252 I HA 0.244 4.420 4.170 0.010 0.000 0.284 252 I C -0.647 175.252 176.117 -0.364 0.000 1.012 252 I CA -0.831 60.322 61.300 -0.244 0.000 1.119 252 I CB 1.580 39.521 38.000 -0.099 0.000 1.261 252 I HN 0.563 nan 8.210 nan 0.000 0.448 253 H N 4.812 123.838 119.070 -0.074 0.000 2.787 253 H HA 0.677 5.239 4.556 0.011 0.000 0.275 253 H C 0.361 175.578 175.328 -0.185 0.000 1.183 253 H CA -0.236 55.716 56.048 -0.161 0.000 1.290 253 H CB 1.028 30.683 29.762 -0.178 0.000 1.438 253 H HN 0.816 nan 8.280 nan 0.000 0.487 254 G N 0.973 109.691 108.800 -0.137 0.000 2.576 254 G HA2 0.201 4.167 3.960 0.010 0.000 0.290 254 G HA3 0.201 4.167 3.960 0.010 0.000 0.290 254 G C -1.682 173.139 174.900 -0.132 0.000 1.442 254 G CA -1.011 44.019 45.100 -0.116 0.000 0.792 254 G HN 0.239 nan 8.290 nan 0.000 0.491 255 Y N 0.429 120.794 120.300 0.108 0.000 2.717 255 Y HA 0.129 4.684 4.550 0.009 0.000 0.330 255 Y C 1.994 177.911 175.900 0.029 0.000 1.217 255 Y CA 0.113 58.254 58.100 0.067 0.000 1.506 255 Y CB 0.955 39.472 38.460 0.094 0.000 1.268 255 Y HN 0.166 nan 8.280 nan 0.000 0.561 256 V N 2.186 122.190 119.914 0.151 0.000 2.759 256 V HA -0.233 3.893 4.120 0.010 0.000 0.256 256 V C 1.416 177.545 176.094 0.059 0.000 1.080 256 V CA 1.734 64.077 62.300 0.072 0.000 1.101 256 V CB -0.340 31.500 31.823 0.029 0.000 0.698 256 V HN 0.755 nan 8.190 nan 0.000 0.477 257 D N 0.008 120.449 120.400 0.069 0.000 2.117 257 D HA -0.170 4.477 4.640 0.010 0.000 0.197 257 D C 2.186 178.517 176.300 0.051 0.000 0.987 257 D CA 1.384 55.404 54.000 0.032 0.000 0.829 257 D CB -0.053 40.751 40.800 0.005 0.000 0.961 257 D HN 0.562 nan 8.370 nan 0.000 0.460 258 E N 0.302 120.563 120.200 0.102 0.000 2.031 258 E HA -0.136 4.220 4.350 0.010 0.000 0.193 258 E C 2.147 178.796 176.600 0.081 0.000 0.994 258 E CA 0.773 57.234 56.400 0.101 0.000 0.800 258 E CB 0.127 29.924 29.700 0.163 0.000 0.752 258 E HN -0.018 nan 8.360 nan 0.000 0.447 259 V N 1.275 121.242 119.914 0.088 0.000 2.282 259 V HA -0.327 3.799 4.120 0.010 0.000 0.249 259 V C 2.487 178.614 176.094 0.056 0.000 1.057 259 V CA 1.744 64.087 62.300 0.071 0.000 1.032 259 V CB -0.422 31.436 31.823 0.058 0.000 0.645 259 V HN 0.419 nan 8.190 nan 0.000 0.447 260 M N -0.718 118.905 119.600 0.040 0.000 2.156 260 M HA -0.085 4.401 4.480 0.010 0.000 0.264 260 M C 2.316 178.620 176.300 0.007 0.000 1.067 260 M CA 1.744 57.054 55.300 0.017 0.000 1.131 260 M CB -1.755 30.837 32.600 -0.014 0.000 1.368 260 M HN 0.390 nan 8.290 nan 0.000 0.416 261 T N 0.774 115.334 114.554 0.009 0.000 2.665 261 T HA -0.160 4.196 4.350 0.010 0.000 0.268 261 T C 2.017 176.706 174.700 -0.018 0.000 1.035 261 T CA 1.402 63.501 62.100 -0.001 0.000 1.151 261 T CB -0.200 68.670 68.868 0.004 0.000 0.862 261 T HN 0.381 nan 8.240 nan 0.000 0.438 262 R N 0.201 120.696 120.500 -0.009 0.000 2.075 262 R HA 0.030 4.377 4.340 0.010 0.000 0.232 262 R C 2.455 178.719 176.300 -0.060 0.000 1.126 262 R CA 0.922 56.989 56.100 -0.055 0.000 0.963 262 R CB -0.653 29.663 30.300 0.028 0.000 0.858 262 R HN 0.249 nan 8.270 nan 0.000 0.435 263 L N 0.803 122.050 121.223 0.040 0.000 2.012 263 L HA -0.181 4.165 4.340 0.010 0.000 0.210 263 L C 2.183 179.060 176.870 0.013 0.000 1.073 263 L CA 1.808 56.683 54.840 0.058 0.000 0.748 263 L CB -0.281 41.796 42.059 0.030 0.000 0.891 263 L HN 0.114 nan 8.230 nan 0.000 0.431 264 M N -0.838 118.760 119.600 -0.004 0.000 2.159 264 M HA -0.172 4.314 4.480 0.010 0.000 0.263 264 M C 2.231 178.543 176.300 0.020 0.000 1.063 264 M CA 1.369 56.671 55.300 0.003 0.000 1.110 264 M CB -1.253 31.346 32.600 -0.001 0.000 1.374 264 M HN 0.217 nan 8.290 nan 0.000 0.411 265 K N -0.057 120.328 120.400 -0.025 0.000 2.002 265 K HA -0.163 4.163 4.320 0.010 0.000 0.209 265 K C 1.941 178.567 176.600 0.043 0.000 1.048 265 K CA 1.452 57.716 56.287 -0.039 0.000 0.930 265 K CB -0.595 31.817 32.500 -0.147 0.000 0.714 265 K HN 0.385 nan 8.250 nan 0.000 0.438 266 H N 0.680 119.853 119.070 0.172 0.000 2.387 266 H HA -0.094 4.468 4.556 0.010 0.000 0.299 266 H C 2.093 177.623 175.328 0.337 0.000 1.099 266 H CA 1.165 57.395 56.048 0.304 0.000 1.315 266 H CB -0.209 29.739 29.762 0.310 0.000 1.380 266 H HN 0.134 nan 8.280 nan 0.000 0.513 267 L N -0.550 120.820 121.223 0.244 0.000 2.478 267 L HA 0.060 4.407 4.340 0.010 0.000 0.223 267 L C 1.376 178.423 176.870 0.296 0.000 1.140 267 L CA 0.614 55.599 54.840 0.242 0.000 0.842 267 L CB -0.069 41.987 42.059 -0.005 0.000 0.953 267 L HN 0.395 nan 8.230 nan 0.000 0.452 268 G N 0.906 109.842 108.800 0.227 0.000 2.182 268 G HA2 -0.253 3.713 3.960 0.010 0.000 0.248 268 G HA3 -0.253 3.713 3.960 0.010 0.000 0.248 268 G C -0.153 174.816 174.900 0.114 0.000 1.042 268 G CA -0.195 45.008 45.100 0.171 0.000 0.775 268 G HN 0.223 nan 8.290 nan 0.000 0.501 269 L N -0.084 121.192 121.223 0.088 0.000 2.346 269 L HA 0.534 4.880 4.340 0.010 0.000 0.276 269 L C 0.510 177.404 176.870 0.041 0.000 1.006 269 L CA -1.017 53.859 54.840 0.060 0.000 0.817 269 L CB 1.613 43.702 42.059 0.051 0.000 1.272 269 L HN 0.174 nan 8.230 nan 0.000 0.421 270 E N 2.847 123.069 120.200 0.036 0.000 2.366 270 E HA 0.327 4.684 4.350 0.010 0.000 0.266 270 E C -0.699 175.916 176.600 0.024 0.000 1.051 270 E CA -0.373 56.044 56.400 0.028 0.000 0.884 270 E CB 1.715 31.432 29.700 0.027 0.000 1.006 270 E HN 0.393 nan 8.360 nan 0.000 0.417 271 I N 5.081 125.664 120.570 0.022 0.000 2.337 271 I HA 0.146 4.323 4.170 0.010 0.000 0.291 271 I C -1.710 174.428 176.117 0.035 0.000 1.046 271 I CA -1.918 59.396 61.300 0.023 0.000 1.324 271 I CB 0.428 38.438 38.000 0.017 0.000 1.409 271 I HN 0.277 nan 8.210 nan 0.000 0.494 272 P HA 0.236 nan 4.420 nan 0.000 0.274 272 P C -0.704 176.643 177.300 0.077 0.000 1.237 272 P CA -0.479 62.652 63.100 0.052 0.000 0.793 272 P CB 0.938 32.670 31.700 0.052 0.000 0.977 273 A N 1.541 124.407 122.820 0.076 0.000 2.340 273 A HA 0.301 4.628 4.320 0.010 0.000 0.268 273 A C -0.808 176.877 177.584 0.168 0.000 1.100 273 A CA -0.531 51.570 52.037 0.107 0.000 0.803 273 A CB -0.075 18.967 19.000 0.069 0.000 1.043 273 A HN 0.668 nan 8.150 nan 0.000 0.488 274 W N 1.844 123.139 121.300 -0.008 0.000 2.322 274 W HA 0.411 5.078 4.660 0.012 0.000 0.307 274 W C -0.029 176.480 176.519 -0.017 0.000 1.220 274 W CA -0.237 57.099 57.345 -0.014 0.000 1.210 274 W CB 1.184 30.632 29.460 -0.020 0.000 1.223 274 W HN 0.695 nan 8.180 nan 0.000 0.511 275 D N 3.628 123.772 120.400 -0.427 0.000 2.388 275 D HA 0.279 4.925 4.640 0.010 0.000 0.221 275 D C 0.600 176.451 176.300 -0.748 0.000 1.133 275 D CA 1.016 54.753 54.000 -0.439 0.000 0.831 275 D CB -0.201 40.446 40.800 -0.255 0.000 0.962 275 D HN 0.622 nan 8.370 nan 0.000 0.502 276 G N 0.730 108.552 108.800 -1.629 0.000 2.541 276 G HA2 -0.140 3.826 3.960 0.010 0.000 0.686 276 G HA3 -0.140 3.826 3.960 0.010 0.000 0.686 276 G C -2.794 171.348 174.900 -1.262 0.000 1.286 276 G CA -1.104 43.006 45.100 -1.650 0.000 0.894 276 G HN -0.012 nan 8.290 nan 0.000 0.575 277 P HA 0.352 nan 4.420 nan 0.000 0.266 277 P C -0.335 176.926 177.300 -0.065 0.000 1.215 277 P CA 0.288 63.398 63.100 0.016 0.000 0.763 277 P CB 0.480 32.218 31.700 0.063 0.000 0.806 278 R N 2.400 122.910 120.500 0.017 0.000 2.574 278 R HA 0.469 4.815 4.340 0.010 0.000 0.288 278 R C -1.258 175.059 176.300 0.027 0.000 1.004 278 R CA -0.973 55.121 56.100 -0.009 0.000 0.895 278 R CB 1.910 32.188 30.300 -0.036 0.000 1.191 278 R HN 0.169 nan 8.270 nan 0.000 0.444 279 V N 4.006 123.924 119.914 0.007 0.000 2.394 279 V HA 0.411 4.537 4.120 0.010 0.000 0.282 279 V C -0.293 175.803 176.094 0.002 0.000 1.031 279 V CA -0.854 61.454 62.300 0.012 0.000 0.881 279 V CB 1.543 33.370 31.823 0.007 0.000 0.982 279 V HN 0.496 nan 8.190 nan 0.000 0.451 280 L N 4.012 125.238 121.223 0.005 0.000 2.333 280 L HA 0.581 4.927 4.340 0.010 0.000 0.280 280 L C 1.010 177.869 176.870 -0.018 0.000 1.004 280 L CA 0.367 55.196 54.840 -0.017 0.000 0.820 280 L CB 1.716 43.754 42.059 -0.036 0.000 1.247 280 L HN 0.571 nan 8.230 nan 0.000 0.416 281 E N 3.640 123.826 120.200 -0.023 0.000 2.086 281 E HA 0.100 4.457 4.350 0.010 0.000 0.190 281 E C -0.047 176.536 176.600 -0.028 0.000 0.975 281 E CA 0.818 57.206 56.400 -0.020 0.000 0.813 281 E CB 0.246 29.933 29.700 -0.021 0.000 0.768 281 E HN 0.545 nan 8.360 nan 0.000 0.457 282 R N -0.181 120.295 120.500 -0.040 0.000 2.575 282 R HA 0.541 4.887 4.340 0.010 0.000 0.293 282 R C -0.725 175.532 176.300 -0.073 0.000 0.983 282 R CA -0.477 55.595 56.100 -0.046 0.000 0.887 282 R CB 2.163 32.446 30.300 -0.028 0.000 1.184 282 R HN -0.015 nan 8.270 nan 0.000 0.445 283 A N 3.728 126.492 122.820 -0.094 0.000 2.483 283 A HA 0.245 4.571 4.320 0.010 0.000 0.238 283 A C -0.040 177.498 177.584 -0.076 0.000 1.070 283 A CA 0.003 51.969 52.037 -0.119 0.000 0.770 283 A CB 0.227 19.145 19.000 -0.136 0.000 1.008 283 A HN 0.606 nan 8.150 nan 0.000 0.497 284 L N 1.784 122.961 121.223 -0.078 0.000 2.400 284 L HA 0.402 4.748 4.340 0.010 0.000 0.264 284 L C -1.801 175.043 176.870 -0.043 0.000 1.061 284 L CA -2.026 52.783 54.840 -0.052 0.000 0.799 284 L CB 0.486 42.516 42.059 -0.047 0.000 1.240 284 L HN 0.487 nan 8.230 nan 0.000 0.461 285 P HA 0.101 nan 4.420 nan 0.000 0.268 285 P C -2.508 174.780 177.300 -0.019 0.000 1.208 285 P CA -0.759 62.330 63.100 -0.018 0.000 0.777 285 P CB -0.416 31.277 31.700 -0.011 0.000 0.875 286 P HA 0.065 nan 4.420 nan 0.000 0.268 286 P C -0.157 177.141 177.300 -0.003 0.000 1.204 286 P CA 0.281 63.377 63.100 -0.007 0.000 0.768 286 P CB 0.449 32.153 31.700 0.006 0.000 0.842 287 L N 4.676 125.896 121.223 -0.004 0.000 2.476 287 L HA 0.204 4.550 4.340 0.010 0.000 0.264 287 L C -1.658 175.220 176.870 0.013 0.000 1.224 287 L CA -1.848 52.993 54.840 0.002 0.000 0.821 287 L CB -0.689 41.369 42.059 -0.001 0.000 1.101 287 L HN 0.241 nan 8.230 nan 0.000 0.488 288 P HA 0.090 nan 4.420 nan 0.000 0.266 288 P C -1.271 176.049 177.300 0.034 0.000 1.195 288 P CA 0.061 63.175 63.100 0.023 0.000 0.768 288 P CB 0.424 32.136 31.700 0.020 0.000 0.838 289 R N 2.001 122.528 120.500 0.045 0.000 2.808 289 R HA 0.782 5.128 4.340 0.010 0.000 0.272 289 R C -2.801 173.544 176.300 0.075 0.000 0.995 289 R CA -2.078 54.061 56.100 0.066 0.000 0.917 289 R CB -0.319 30.030 30.300 0.081 0.000 1.217 289 R HN 0.135 nan 8.270 nan 0.000 0.471 290 P HA 0.234 nan 4.420 nan 0.000 0.272 290 P C -2.415 174.931 177.300 0.076 0.000 1.230 290 P CA -0.974 62.180 63.100 0.089 0.000 0.788 290 P CB -0.009 31.763 31.700 0.120 0.000 0.949 291 P HA 0.075 nan 4.420 nan 0.000 0.274 291 P C -0.390 176.849 177.300 -0.102 0.000 1.237 291 P CA -0.196 62.893 63.100 -0.019 0.000 0.793 291 P CB 0.339 32.022 31.700 -0.027 0.000 0.977 292 T N 1.319 115.757 114.554 -0.194 0.000 2.897 292 T HA 0.373 4.729 4.350 0.010 0.000 0.294 292 T C -2.042 172.343 174.700 -0.524 0.000 1.004 292 T CA -1.365 60.431 62.100 -0.507 0.000 1.106 292 T CB -0.641 67.989 68.868 -0.396 0.000 0.949 292 T HN 0.214 nan 8.240 nan 0.000 0.520 293 P HA 0.269 nan 4.420 nan 0.000 0.271 293 P C -0.062 177.065 177.300 -0.289 0.000 1.233 293 P CA -0.457 62.362 63.100 -0.469 0.000 0.789 293 P CB 0.471 31.860 31.700 -0.518 0.000 0.951 294 K N 0.000 120.315 120.400 -0.141 0.000 2.780 294 K HA 0.000 4.326 4.320 0.010 0.000 0.191 294 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 294 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543