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 6ptd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSVNELENW SKWMQPIPDS IPLARISIPG TLDSGTFKLQ NPIKQVWGMT DATA SEQUENCE QEYDFRYQMD HGARIFDIRG RLTDDNTIVL HHGPLYLYVT LHEFINEAKQ DATA SEQUENCE FLKDNPSETI IMSLKKEYED MKGAEDSFSS TFEKKYFVDP IFLKTEGNIK DATA SEQUENCE LGDARGKIVL LKRYSGSNEP GGYNNFYWPD NETFTTTVNQ NANVTVQDKY DATA SEQUENCE KVSYDEKVKS IKDTMDETMN NSEDLNHLYI NFTSLSSGGT AWNSPYYYAS DATA SEQUENCE YINPEIANYI KQKNPARVGW VIQDYINEKW SPLLYQEVIR ANKSLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 S N 0.134 115.850 115.700 0.027 0.000 2.204 2 S HA 0.694 5.164 4.470 -0.000 0.000 0.147 2 S C -0.626 173.990 174.600 0.028 0.000 1.711 2 S CA 0.424 58.642 58.200 0.029 0.000 1.274 2 S CB 0.340 63.554 63.200 0.023 0.000 1.257 2 S HN 1.826 nan 8.310 nan 0.000 0.404 3 S N 0.902 116.623 115.700 0.035 0.000 2.542 3 S HA 0.362 4.832 4.470 -0.000 0.000 0.276 3 S C 0.286 174.912 174.600 0.043 0.000 1.148 3 S CA -0.291 57.928 58.200 0.032 0.000 0.886 3 S CB 1.299 64.514 63.200 0.025 0.000 1.109 3 S HN 1.203 nan 8.310 nan 0.000 0.458 4 V N 2.532 122.469 119.914 0.038 0.000 3.620 4 V HA 0.233 4.353 4.120 -0.000 0.000 0.286 4 V C 1.043 177.163 176.094 0.043 0.000 1.288 4 V CA 1.289 63.617 62.300 0.046 0.000 1.178 4 V CB -1.684 30.160 31.823 0.036 0.000 0.986 4 V HN 0.825 nan 8.190 nan 0.000 0.431 5 N N 0.103 118.824 118.700 0.035 0.000 2.353 5 N HA 0.015 4.755 4.740 -0.000 0.000 0.185 5 N C 1.233 176.765 175.510 0.037 0.000 1.098 5 N CA 0.226 53.291 53.050 0.024 0.000 0.872 5 N CB -0.061 38.431 38.487 0.008 0.000 0.970 5 N HN 0.588 nan 8.380 nan 0.000 0.467 6 E N 0.750 120.988 120.200 0.062 0.000 2.489 6 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 6 E C 1.343 178.036 176.600 0.154 0.000 1.057 6 E CA 0.172 56.625 56.400 0.087 0.000 0.866 6 E CB 0.253 30.004 29.700 0.084 0.000 0.916 6 E HN 0.549 nan 8.360 nan 0.000 0.500 7 L N 0.886 122.199 121.223 0.150 0.000 2.567 7 L HA 0.026 4.366 4.340 -0.000 0.000 0.225 7 L C 1.627 178.606 176.870 0.182 0.000 1.119 7 L CA 0.326 55.290 54.840 0.207 0.000 0.871 7 L CB 0.202 42.347 42.059 0.143 0.000 1.036 7 L HN -0.064 nan 8.230 nan 0.000 0.459 8 E N -0.399 119.856 120.200 0.090 0.000 2.474 8 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 8 E C 0.267 176.775 176.600 -0.153 0.000 1.041 8 E CA 0.087 56.477 56.400 -0.016 0.000 0.874 8 E CB -0.013 29.651 29.700 -0.060 0.000 0.914 8 E HN 0.179 nan 8.360 nan 0.000 0.498 9 N N 0.876 119.579 118.700 0.004 0.000 2.462 9 N HA -0.011 4.729 4.740 -0.000 0.000 0.242 9 N C 0.441 176.101 175.510 0.250 0.000 1.010 9 N CA -0.286 52.764 53.050 0.000 0.000 0.939 9 N CB 0.278 38.793 38.487 0.047 0.000 1.127 9 N HN -0.069 nan 8.380 nan 0.000 0.509 10 W N 2.222 123.626 121.300 0.174 0.000 2.355 10 W HA -0.098 4.562 4.660 -0.000 0.000 0.309 10 W C 1.940 178.702 176.519 0.405 0.000 1.206 10 W CA 0.603 58.117 57.345 0.282 0.000 1.284 10 W CB -1.453 28.087 29.460 0.133 0.000 1.145 10 W HN 0.508 nan 8.180 nan 0.000 0.502 11 S N 0.593 116.596 115.700 0.505 0.000 2.400 11 S HA -0.156 4.314 4.470 -0.000 0.000 0.232 11 S C 1.334 176.126 174.600 0.319 0.000 1.025 11 S CA 1.680 60.160 58.200 0.465 0.000 0.993 11 S CB -0.400 62.985 63.200 0.310 0.000 0.808 11 S HN 0.351 nan 8.310 nan 0.000 0.478 12 K N 0.791 121.325 120.400 0.223 0.000 2.792 12 K HA 0.108 4.428 4.320 -0.000 0.000 0.207 12 K C 0.967 177.632 176.600 0.108 0.000 1.103 12 K CA -0.309 56.023 56.287 0.076 0.000 1.048 12 K CB -0.519 31.991 32.500 0.017 0.000 0.777 12 K HN 0.619 nan 8.250 nan 0.000 0.468 13 W N 0.334 121.737 121.300 0.171 0.000 2.424 13 W HA -0.039 4.621 4.660 -0.000 0.000 0.264 13 W C 0.720 177.311 176.519 0.119 0.000 1.229 13 W CA 0.141 57.578 57.345 0.153 0.000 1.208 13 W CB -0.612 28.970 29.460 0.203 0.000 1.127 13 W HN -0.001 nan 8.180 nan 0.000 0.588 14 M N 1.069 120.409 119.600 -0.434 0.000 2.561 14 M HA -0.053 4.427 4.480 -0.000 0.000 0.238 14 M C 2.332 178.552 176.300 -0.133 0.000 1.131 14 M CA 0.747 55.786 55.300 -0.435 0.000 1.046 14 M CB -0.144 32.032 32.600 -0.707 0.000 1.532 14 M HN 0.068 nan 8.290 nan 0.000 0.497 15 Q N 1.710 121.480 119.800 -0.050 0.000 2.016 15 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 15 Q C -0.805 175.207 176.000 0.020 0.000 0.978 15 Q CA 1.611 57.405 55.803 -0.016 0.000 0.833 15 Q CB -0.534 28.203 28.738 -0.001 0.000 0.895 15 Q HN 0.275 nan 8.270 nan 0.000 0.427 16 P HA -0.031 nan 4.420 nan 0.000 0.237 16 P C -0.365 176.982 177.300 0.077 0.000 1.178 16 P CA 0.665 63.806 63.100 0.068 0.000 0.766 16 P CB -0.048 31.703 31.700 0.086 0.000 0.876 17 I N 2.171 122.794 120.570 0.087 0.000 2.436 17 I HA 0.167 4.337 4.170 -0.000 0.000 0.289 17 I C -2.056 174.101 176.117 0.068 0.000 1.083 17 I CA -2.450 58.909 61.300 0.098 0.000 1.372 17 I CB -0.059 38.021 38.000 0.134 0.000 1.408 17 I HN -0.242 nan 8.210 nan 0.000 0.516 18 P HA -0.073 nan 4.420 nan 0.000 0.264 18 P C -0.205 177.128 177.300 0.054 0.000 1.173 18 P CA 0.272 63.405 63.100 0.054 0.000 0.761 18 P CB 0.446 32.179 31.700 0.056 0.000 0.794 19 D N 0.097 120.522 120.400 0.042 0.000 2.392 19 D HA -0.070 4.570 4.640 -0.000 0.000 0.228 19 D C 1.256 177.586 176.300 0.051 0.000 1.003 19 D CA 1.027 55.051 54.000 0.041 0.000 0.917 19 D CB -0.199 40.618 40.800 0.029 0.000 0.890 19 D HN 0.222 nan 8.370 nan 0.000 0.532 20 S N -0.035 115.699 115.700 0.056 0.000 2.421 20 S HA 0.083 4.553 4.470 -0.000 0.000 0.224 20 S C 0.913 175.559 174.600 0.077 0.000 1.035 20 S CA -0.178 58.058 58.200 0.060 0.000 0.953 20 S CB 0.218 63.450 63.200 0.053 0.000 0.810 20 S HN 0.165 nan 8.310 nan 0.000 0.497 21 I N 3.577 124.200 120.570 0.088 0.000 2.741 21 I HA 0.073 4.243 4.170 -0.000 0.000 0.288 21 I C -2.568 173.633 176.117 0.140 0.000 1.192 21 I CA -1.473 59.894 61.300 0.113 0.000 1.426 21 I CB 0.024 38.098 38.000 0.124 0.000 1.367 21 I HN -0.021 nan 8.210 nan 0.000 0.563 22 P HA 0.127 nan 4.420 nan 0.000 0.276 22 P C 0.816 178.280 177.300 0.273 0.000 1.235 22 P CA -0.302 62.914 63.100 0.194 0.000 0.772 22 P CB 0.676 32.477 31.700 0.169 0.000 0.871 23 L N 2.486 123.918 121.223 0.347 0.000 2.151 23 L HA -0.335 4.005 4.340 -0.000 0.000 0.215 23 L C 2.226 179.539 176.870 0.738 0.000 1.084 23 L CA 2.060 57.198 54.840 0.496 0.000 0.764 23 L CB -0.859 41.543 42.059 0.571 0.000 0.891 23 L HN 0.456 nan 8.230 nan 0.000 0.435 24 A N 0.144 123.279 122.820 0.523 0.000 1.902 24 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 24 A C 2.324 180.039 177.584 0.218 0.000 1.181 24 A CA 1.887 54.039 52.037 0.191 0.000 0.623 24 A CB -0.457 18.527 19.000 -0.027 0.000 0.818 24 A HN 0.348 nan 8.150 nan 0.000 0.443 25 R N 0.424 121.069 120.500 0.241 0.000 2.081 25 R HA 0.023 4.363 4.340 -0.000 0.000 0.235 25 R C 0.606 177.061 176.300 0.259 0.000 1.131 25 R CA 0.880 57.102 56.100 0.203 0.000 0.960 25 R CB -0.942 29.456 30.300 0.164 0.000 0.856 25 R HN 0.511 nan 8.270 nan 0.000 0.436 26 I N 1.202 121.979 120.570 0.345 0.000 2.813 26 I HA -0.051 4.119 4.170 -0.000 0.000 0.287 26 I C -0.071 176.307 176.117 0.434 0.000 1.196 26 I CA 0.356 61.872 61.300 0.360 0.000 1.421 26 I CB 0.775 38.998 38.000 0.370 0.000 1.365 26 I HN 0.121 nan 8.210 nan 0.000 0.591 27 S N 6.147 122.037 115.700 0.317 0.000 2.422 27 S HA 0.601 5.071 4.470 -0.000 0.000 0.308 27 S C -0.415 174.297 174.600 0.186 0.000 1.097 27 S CA -0.450 57.911 58.200 0.269 0.000 1.099 27 S CB 0.578 63.846 63.200 0.113 0.000 0.976 27 S HN 0.272 nan 8.310 nan 0.000 0.471 28 I N 5.518 126.194 120.570 0.177 0.000 2.465 28 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 28 I C -2.318 173.796 176.117 -0.005 0.000 1.014 28 I CA -2.352 58.988 61.300 0.067 0.000 1.093 28 I CB 1.973 39.946 38.000 -0.044 0.000 1.267 28 I HN 0.334 nan 8.210 nan 0.000 0.431 29 P HA 0.348 nan 4.420 nan 0.000 0.278 29 P C -0.386 176.862 177.300 -0.087 0.000 1.238 29 P CA -0.129 62.946 63.100 -0.042 0.000 0.794 29 P CB 1.452 33.126 31.700 -0.042 0.000 0.955 30 G N 0.671 109.404 108.800 -0.111 0.000 2.733 30 G HA2 0.699 4.659 3.960 -0.000 0.000 0.288 30 G HA3 0.699 4.659 3.960 -0.000 0.000 0.288 30 G C -1.252 173.549 174.900 -0.165 0.000 1.373 30 G CA -0.683 44.290 45.100 -0.211 0.000 0.895 30 G HN 0.587 nan 8.290 nan 0.000 0.479 31 T N -1.101 113.326 114.554 -0.211 0.000 2.848 31 T HA 0.602 4.952 4.350 -0.000 0.000 0.285 31 T C -0.375 174.360 174.700 0.059 0.000 0.995 31 T CA -0.771 61.293 62.100 -0.059 0.000 0.970 31 T CB 1.722 70.558 68.868 -0.054 0.000 0.976 31 T HN 0.527 nan 8.240 nan 0.000 0.441 32 L N 2.905 124.203 121.223 0.125 0.000 2.371 32 L HA 0.301 4.641 4.340 -0.000 0.000 0.272 32 L C 0.365 177.302 176.870 0.112 0.000 1.124 32 L CA 0.780 55.730 54.840 0.183 0.000 0.816 32 L CB 0.053 42.252 42.059 0.233 0.000 1.129 32 L HN 0.989 nan 8.230 nan 0.000 0.448 33 D N 3.015 123.481 120.400 0.110 0.000 2.704 33 D HA -0.179 4.461 4.640 -0.000 0.000 0.232 33 D C 1.283 177.620 176.300 0.061 0.000 1.183 33 D CA 0.897 54.949 54.000 0.086 0.000 0.647 33 D CB 0.199 41.067 40.800 0.113 0.000 1.013 33 D HN 0.719 nan 8.370 nan 0.000 0.415 34 S N -0.603 115.177 115.700 0.133 0.000 2.407 34 S HA -0.183 4.287 4.470 -0.000 0.000 0.235 34 S C 1.831 176.466 174.600 0.060 0.000 1.036 34 S CA 1.283 59.616 58.200 0.222 0.000 1.013 34 S CB 0.078 63.610 63.200 0.553 0.000 0.820 34 S HN 0.571 nan 8.310 nan 0.000 0.476 35 G N 1.329 110.137 108.800 0.013 0.000 3.496 35 G HA2 0.262 4.222 3.960 -0.000 0.000 0.273 35 G HA3 0.262 4.222 3.960 -0.000 0.000 0.273 35 G C 0.694 175.308 174.900 -0.478 0.000 1.279 35 G CA 0.316 45.251 45.100 -0.275 0.000 1.041 35 G HN 0.554 nan 8.290 nan 0.000 0.539 36 T N -2.219 112.113 114.554 -0.370 0.000 3.134 36 T HA 0.122 4.472 4.350 -0.000 0.000 0.260 36 T C 1.566 176.084 174.700 -0.302 0.000 1.027 36 T CA -0.401 61.510 62.100 -0.315 0.000 0.913 36 T CB -0.521 68.225 68.868 -0.203 0.000 1.046 36 T HN 0.264 nan 8.240 nan 0.000 0.553 37 F N 1.095 120.912 119.950 -0.220 0.000 2.748 37 F HA 0.485 5.012 4.527 -0.000 0.000 0.299 37 F C 1.589 177.276 175.800 -0.187 0.000 1.154 37 F CA -0.569 57.288 58.000 -0.238 0.000 1.446 37 F CB -0.428 38.400 39.000 -0.287 0.000 1.112 37 F HN 0.074 nan 8.300 nan 0.000 0.584 38 K N 0.773 121.027 120.400 -0.244 0.000 2.379 38 K HA 0.252 4.572 4.320 -0.000 0.000 0.194 38 K C 0.342 176.860 176.600 -0.137 0.000 1.031 38 K CA -0.074 56.146 56.287 -0.112 0.000 1.037 38 K CB 0.165 32.568 32.500 -0.162 0.000 0.824 38 K HN 0.291 nan 8.250 nan 0.000 0.516 39 L N 2.997 124.131 121.223 -0.149 0.000 2.530 39 L HA -0.010 4.330 4.340 -0.000 0.000 0.273 39 L C 1.458 178.265 176.870 -0.105 0.000 1.141 39 L CA 0.225 54.988 54.840 -0.129 0.000 0.905 39 L CB 0.460 42.451 42.059 -0.113 0.000 1.202 39 L HN 0.268 nan 8.230 nan 0.000 0.473 40 Q N 1.741 121.473 119.800 -0.114 0.000 2.280 40 Q HA 0.153 4.493 4.340 -0.000 0.000 0.228 40 Q C -0.141 175.811 176.000 -0.081 0.000 0.857 40 Q CA -0.227 55.519 55.803 -0.095 0.000 0.939 40 Q CB 0.459 29.137 28.738 -0.098 0.000 1.114 40 Q HN 0.604 nan 8.270 nan 0.000 0.514 41 N N 3.083 121.736 118.700 -0.078 0.000 2.470 41 N HA 0.088 4.828 4.740 -0.000 0.000 0.268 41 N C -2.163 173.327 175.510 -0.034 0.000 1.136 41 N CA -1.154 51.862 53.050 -0.055 0.000 0.961 41 N CB 1.380 39.836 38.487 -0.051 0.000 1.067 41 N HN -0.044 nan 8.380 nan 0.000 0.468 42 P HA -0.174 nan 4.420 nan 0.000 0.214 42 P C 1.443 178.748 177.300 0.008 0.000 1.169 42 P CA 0.866 63.947 63.100 -0.032 0.000 0.908 42 P CB 0.207 31.881 31.700 -0.042 0.000 0.791 43 I N -1.395 119.201 120.570 0.042 0.000 2.916 43 I HA -0.130 4.040 4.170 -0.000 0.000 0.267 43 I C 1.685 177.935 176.117 0.221 0.000 1.263 43 I CA 1.456 62.839 61.300 0.139 0.000 1.471 43 I CB -0.518 37.545 38.000 0.105 0.000 1.089 43 I HN -0.173 nan 8.210 nan 0.000 0.468 44 K N -0.635 119.829 120.400 0.106 0.000 2.166 44 K HA -0.005 4.315 4.320 -0.000 0.000 0.201 44 K C 1.974 178.627 176.600 0.087 0.000 1.052 44 K CA 0.750 57.088 56.287 0.085 0.000 0.969 44 K CB 0.022 32.524 32.500 0.004 0.000 0.761 44 K HN 0.383 nan 8.250 nan 0.000 0.459 45 Q N 0.614 120.440 119.800 0.043 0.000 2.046 45 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 45 Q C 2.027 178.055 176.000 0.046 0.000 0.975 45 Q CA 1.698 57.516 55.803 0.023 0.000 0.836 45 Q CB -0.212 28.520 28.738 -0.009 0.000 0.896 45 Q HN 0.233 nan 8.270 nan 0.000 0.428 46 V N -3.146 116.773 119.914 0.007 0.000 3.241 46 V HA -0.125 3.995 4.120 -0.000 0.000 0.269 46 V C 0.844 176.776 176.094 -0.271 0.000 1.151 46 V CA 1.150 63.370 62.300 -0.133 0.000 1.158 46 V CB -0.821 30.846 31.823 -0.260 0.000 0.764 46 V HN 0.337 nan 8.190 nan 0.000 0.508 47 W N 0.426 121.728 121.300 0.003 0.000 3.705 47 W HA 0.568 5.228 4.660 -0.000 0.000 0.224 47 W C 2.461 178.920 176.519 -0.100 0.000 0.882 47 W CA 0.601 57.949 57.345 0.005 0.000 2.321 47 W CB -0.650 28.814 29.460 0.007 0.000 1.107 47 W HN 0.093 nan 8.180 nan 0.000 0.692 48 G N 0.969 109.780 108.800 0.017 0.000 2.662 48 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.215 48 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.215 48 G C 0.693 175.341 174.900 -0.419 0.000 1.310 48 G CA 0.125 44.892 45.100 -0.556 0.000 0.849 48 G HN 0.021 nan 8.290 nan 0.000 0.568 49 M N 2.280 121.753 119.600 -0.212 0.000 2.213 49 M HA -0.112 4.368 4.480 -0.000 0.000 0.467 49 M C 1.213 177.439 176.300 -0.123 0.000 1.377 49 M CA 1.424 56.640 55.300 -0.140 0.000 0.727 49 M CB 0.487 33.059 32.600 -0.047 0.000 1.983 49 M HN 0.420 nan 8.290 nan 0.000 0.539 50 T N 1.066 115.447 114.554 -0.288 0.000 3.041 50 T HA 0.319 4.668 4.350 -0.000 0.000 0.276 50 T C 0.070 174.220 174.700 -0.916 0.000 0.948 50 T CA -0.433 61.380 62.100 -0.479 0.000 0.885 50 T CB 0.537 69.320 68.868 -0.141 0.000 1.175 50 T HN 0.686 nan 8.240 nan 0.000 0.529 51 Q N 0.697 120.114 119.800 -0.638 0.000 2.416 51 Q HA 0.413 4.753 4.340 -0.000 0.000 0.281 51 Q C -0.120 175.719 176.000 -0.268 0.000 1.067 51 Q CA -0.410 55.138 55.803 -0.424 0.000 0.809 51 Q CB 2.667 31.323 28.738 -0.138 0.000 1.418 51 Q HN 0.576 nan 8.270 nan 0.000 0.411 52 E N -0.146 119.901 120.200 -0.254 0.000 2.290 52 E HA 0.105 4.455 4.350 -0.000 0.000 0.199 52 E C -0.238 175.974 176.600 -0.648 0.000 0.912 52 E CA 0.429 56.568 56.400 -0.434 0.000 0.924 52 E CB 0.337 29.665 29.700 -0.619 0.000 0.901 52 E HN 0.377 nan 8.360 nan 0.000 0.487 53 Y N 2.889 122.959 120.300 -0.384 0.000 2.453 53 Y HA 0.203 4.753 4.550 -0.000 0.000 0.326 53 Y C 0.459 175.936 175.900 -0.707 0.000 1.186 53 Y CA -1.665 56.052 58.100 -0.639 0.000 1.200 53 Y CB 0.565 38.223 38.460 -1.338 0.000 1.247 53 Y HN 0.004 nan 8.280 nan 0.000 0.482 54 D N -0.445 119.467 120.400 -0.813 0.000 2.349 54 D HA -0.069 4.571 4.640 -0.000 0.000 0.239 54 D C 0.525 176.486 176.300 -0.564 0.000 1.315 54 D CA -0.013 53.133 54.000 -1.423 0.000 0.937 54 D CB 0.362 40.622 40.800 -0.900 0.000 1.133 54 D HN 0.372 nan 8.370 nan 0.000 0.489 55 F N -1.170 118.673 119.950 -0.178 0.000 2.095 55 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 55 F C 2.569 178.384 175.800 0.025 0.000 1.104 55 F CA 1.264 59.320 58.000 0.093 0.000 1.232 55 F CB -0.706 38.370 39.000 0.128 0.000 0.987 55 F HN 0.261 nan 8.300 nan 0.000 0.475 56 R N -0.159 120.445 120.500 0.173 0.000 2.091 56 R HA -0.237 4.103 4.340 -0.000 0.000 0.238 56 R C 2.125 178.490 176.300 0.108 0.000 1.136 56 R CA 1.569 57.735 56.100 0.109 0.000 0.959 56 R CB -1.512 28.857 30.300 0.115 0.000 0.856 56 R HN 0.403 nan 8.270 nan 0.000 0.437 57 Y N 1.081 121.351 120.300 -0.050 0.000 2.145 57 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 57 Y C 2.023 177.845 175.900 -0.130 0.000 1.145 57 Y CA 2.271 60.297 58.100 -0.122 0.000 1.148 57 Y CB -0.285 38.036 38.460 -0.233 0.000 0.981 57 Y HN 0.225 nan 8.280 nan 0.000 0.507 58 Q N -0.387 119.539 119.800 0.211 0.000 2.077 58 Q HA -0.258 4.082 4.340 -0.000 0.000 0.206 58 Q C 2.313 178.377 176.000 0.107 0.000 0.989 58 Q CA 2.305 58.214 55.803 0.176 0.000 0.853 58 Q CB -0.295 28.679 28.738 0.394 0.000 0.907 58 Q HN 0.570 nan 8.270 nan 0.000 0.418 59 M N 0.253 119.906 119.600 0.089 0.000 2.200 59 M HA -0.129 4.351 4.480 -0.000 0.000 0.265 59 M C 1.223 177.430 176.300 -0.154 0.000 1.066 59 M CA 0.958 56.129 55.300 -0.215 0.000 1.127 59 M CB 0.022 32.079 32.600 -0.906 0.000 1.379 59 M HN 0.041 nan 8.290 nan 0.000 0.420 60 D N -0.672 119.736 120.400 0.014 0.000 2.312 60 D HA -0.106 4.534 4.640 -0.000 0.000 0.211 60 D C 1.186 177.664 176.300 0.296 0.000 0.964 60 D CA 1.160 55.291 54.000 0.219 0.000 0.877 60 D CB -0.129 40.789 40.800 0.196 0.000 0.924 60 D HN 0.380 nan 8.370 nan 0.000 0.515 61 H N -1.204 117.766 119.070 -0.166 0.000 2.526 61 H HA 0.306 4.862 4.556 -0.000 0.000 0.274 61 H C 1.546 176.566 175.328 -0.514 0.000 0.999 61 H CA 0.575 56.334 56.048 -0.481 0.000 1.157 61 H CB 0.552 29.774 29.762 -0.900 0.000 1.407 61 H HN 0.175 nan 8.280 nan 0.000 0.568 62 G N -0.590 108.242 108.800 0.054 0.000 2.195 62 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.224 62 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.224 62 G C 0.595 175.682 174.900 0.311 0.000 0.990 62 G CA -0.059 45.188 45.100 0.245 0.000 0.639 62 G HN 0.647 nan 8.290 nan 0.000 0.514 63 A N 0.278 123.138 122.820 0.067 0.000 2.488 63 A HA 0.665 4.985 4.320 -0.000 0.000 0.249 63 A C 1.300 178.941 177.584 0.095 0.000 1.083 63 A CA 0.635 52.657 52.037 -0.025 0.000 0.768 63 A CB 0.266 19.136 19.000 -0.217 0.000 1.017 63 A HN 0.301 nan 8.150 nan 0.000 0.496 64 R N 1.374 121.905 120.500 0.052 0.000 2.521 64 R HA 0.296 4.636 4.340 -0.000 0.000 0.289 64 R C -0.657 175.701 176.300 0.096 0.000 0.936 64 R CA 0.334 56.554 56.100 0.199 0.000 1.089 64 R CB 0.104 30.520 30.300 0.193 0.000 1.348 64 R HN 0.724 nan 8.270 nan 0.000 0.536 65 I N 1.261 121.680 120.570 -0.251 0.000 2.418 65 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 65 I C -1.018 174.842 176.117 -0.427 0.000 1.008 65 I CA -0.735 60.468 61.300 -0.161 0.000 1.104 65 I CB 1.393 39.300 38.000 -0.155 0.000 1.264 65 I HN -0.262 nan 8.210 nan 0.000 0.438 66 F N 3.435 123.452 119.950 0.112 0.000 2.477 66 F HA 0.285 4.812 4.527 -0.000 0.000 0.335 66 F C 0.164 175.968 175.800 0.007 0.000 1.130 66 F CA -0.968 57.072 58.000 0.066 0.000 0.948 66 F CB 1.270 40.271 39.000 0.002 0.000 1.154 66 F HN 0.355 nan 8.300 nan 0.000 0.439 67 D N 4.127 124.619 120.400 0.153 0.000 2.352 67 D HA 0.280 4.920 4.640 -0.000 0.000 0.245 67 D C -0.763 175.567 176.300 0.049 0.000 1.224 67 D CA 0.004 54.075 54.000 0.119 0.000 0.879 67 D CB 0.368 41.268 40.800 0.166 0.000 1.057 67 D HN 0.167 nan 8.370 nan 0.000 0.491 68 I N 4.186 124.736 120.570 -0.033 0.000 2.362 68 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 68 I C 0.280 176.353 176.117 -0.073 0.000 0.994 68 I CA -0.733 60.509 61.300 -0.097 0.000 1.158 68 I CB 1.167 39.023 38.000 -0.241 0.000 1.315 68 I HN 0.259 nan 8.210 nan 0.000 0.451 69 R N 3.144 123.617 120.500 -0.046 0.000 2.514 69 R HA 0.787 5.127 4.340 -0.000 0.000 0.301 69 R C 0.124 176.420 176.300 -0.007 0.000 0.962 69 R CA -0.390 55.676 56.100 -0.057 0.000 0.882 69 R CB 2.194 32.453 30.300 -0.069 0.000 1.143 69 R HN 0.855 nan 8.270 nan 0.000 0.452 70 G N 0.793 109.588 108.800 -0.008 0.000 2.733 70 G HA2 0.655 4.615 3.960 -0.000 0.000 0.288 70 G HA3 0.655 4.615 3.960 -0.000 0.000 0.288 70 G C -1.426 173.491 174.900 0.027 0.000 1.373 70 G CA -0.527 44.616 45.100 0.072 0.000 0.895 70 G HN 0.377 nan 8.290 nan 0.000 0.479 71 R N 0.150 120.662 120.500 0.020 0.000 2.651 71 R HA 0.394 4.734 4.340 -0.000 0.000 0.278 71 R C -1.408 174.918 176.300 0.043 0.000 1.010 71 R CA -0.773 55.283 56.100 -0.074 0.000 0.896 71 R CB 2.057 32.052 30.300 -0.510 0.000 1.211 71 R HN 0.451 nan 8.270 nan 0.000 0.456 72 L N 3.904 125.191 121.223 0.107 0.000 2.313 72 L HA 0.249 4.589 4.340 -0.000 0.000 0.282 72 L C 0.416 177.300 176.870 0.024 0.000 1.092 72 L CA -0.052 54.839 54.840 0.084 0.000 0.831 72 L CB 1.457 43.585 42.059 0.115 0.000 1.159 72 L HN 0.788 nan 8.230 nan 0.000 0.442 73 T N -1.376 113.189 114.554 0.019 0.000 2.918 73 T HA 0.155 4.505 4.350 -0.000 0.000 0.283 73 T C 0.825 175.530 174.700 0.008 0.000 1.001 73 T CA -0.630 61.470 62.100 0.001 0.000 1.041 73 T CB 1.372 70.238 68.868 -0.003 0.000 1.028 73 T HN 0.648 nan 8.240 nan 0.000 0.511 74 D N 0.079 120.478 120.400 -0.002 0.000 2.309 74 D HA -0.117 4.522 4.640 -0.000 0.000 0.212 74 D C 0.819 177.123 176.300 0.006 0.000 0.968 74 D CA 0.642 54.643 54.000 0.001 0.000 0.882 74 D CB -0.367 40.430 40.800 -0.005 0.000 0.918 74 D HN 0.624 nan 8.370 nan 0.000 0.503 75 D N 0.415 120.821 120.400 0.010 0.000 2.324 75 D HA -0.042 4.598 4.640 -0.000 0.000 0.235 75 D C 0.065 176.385 176.300 0.033 0.000 1.095 75 D CA 0.055 54.066 54.000 0.019 0.000 0.871 75 D CB -0.200 40.615 40.800 0.023 0.000 0.906 75 D HN 0.097 nan 8.370 nan 0.000 0.522 76 N N 0.761 119.480 118.700 0.031 0.000 2.747 76 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 76 N C -0.440 175.114 175.510 0.073 0.000 1.107 76 N CA 1.166 54.239 53.050 0.038 0.000 0.707 76 N CB -1.943 36.557 38.487 0.022 0.000 1.054 76 N HN 0.361 nan 8.380 nan 0.000 0.555 77 T N -2.337 112.274 114.554 0.094 0.000 2.887 77 T HA 0.737 5.087 4.350 -0.000 0.000 0.288 77 T C 0.451 175.218 174.700 0.113 0.000 1.021 77 T CA -0.850 61.349 62.100 0.165 0.000 1.000 77 T CB 2.176 71.160 68.868 0.194 0.000 1.034 77 T HN 0.137 nan 8.240 nan 0.000 0.467 78 I N 3.098 123.719 120.570 0.085 0.000 2.325 78 I HA 0.444 4.613 4.170 -0.000 0.000 0.291 78 I C 0.266 176.372 176.117 -0.018 0.000 1.019 78 I CA -0.897 60.359 61.300 -0.074 0.000 1.302 78 I CB 1.122 38.901 38.000 -0.369 0.000 1.401 78 I HN 0.611 nan 8.210 nan 0.000 0.485 79 V N 5.222 125.174 119.914 0.063 0.000 2.960 79 V HA 0.565 4.685 4.120 -0.000 0.000 0.315 79 V C -0.258 175.930 176.094 0.157 0.000 1.087 79 V CA -1.088 61.305 62.300 0.154 0.000 0.982 79 V CB 1.954 33.967 31.823 0.316 0.000 1.039 79 V HN 0.462 nan 8.190 nan 0.000 0.437 80 L N 2.639 123.948 121.223 0.143 0.000 2.349 80 L HA 0.589 4.929 4.340 -0.000 0.000 0.275 80 L C -0.434 176.554 176.870 0.198 0.000 1.115 80 L CA 0.027 54.931 54.840 0.107 0.000 0.820 80 L CB 0.296 42.376 42.059 0.036 0.000 1.135 80 L HN 0.760 nan 8.230 nan 0.000 0.445 81 H N -0.091 118.964 119.070 -0.025 0.000 2.851 81 H HA 0.350 4.906 4.556 -0.000 0.000 0.372 81 H C -1.182 174.129 175.328 -0.030 0.000 1.158 81 H CA -0.717 55.312 56.048 -0.032 0.000 1.159 81 H CB 1.777 31.522 29.762 -0.029 0.000 1.757 81 H HN 0.526 nan 8.280 nan 0.000 0.546 82 H N 2.198 121.221 119.070 -0.079 0.000 2.697 82 H HA 0.447 5.003 4.556 -0.000 0.000 0.270 82 H C 0.972 176.259 175.328 -0.068 0.000 1.188 82 H CA 0.624 56.635 56.048 -0.062 0.000 1.322 82 H CB -0.320 29.398 29.762 -0.073 0.000 1.405 82 H HN 0.961 nan 8.280 nan 0.000 0.502 83 G N 4.951 113.611 108.800 -0.234 0.000 2.557 83 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.292 83 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.292 83 G C -1.449 173.342 174.900 -0.180 0.000 1.162 83 G CA 0.161 45.189 45.100 -0.121 0.000 0.964 83 G HN 0.590 nan 8.290 nan 0.000 0.541 84 P HA 0.311 nan 4.420 nan 0.000 0.232 84 P C 0.924 177.923 177.300 -0.500 0.000 1.170 84 P CA 0.125 62.779 63.100 -0.743 0.000 0.824 84 P CB 0.162 31.669 31.700 -0.323 0.000 0.896 85 L N 0.390 121.424 121.223 -0.315 0.000 2.513 85 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 85 L C 0.346 176.852 176.870 -0.607 0.000 1.187 85 L CA -0.470 54.193 54.840 -0.295 0.000 0.895 85 L CB -0.302 41.689 42.059 -0.114 0.000 1.147 85 L HN 0.035 nan 8.230 nan 0.000 0.483 86 Y N 5.233 125.126 120.300 -0.678 0.000 2.539 86 Y HA 0.308 4.858 4.550 -0.000 0.000 0.352 86 Y C -0.084 175.621 175.900 -0.324 0.000 1.004 86 Y CA -0.615 57.028 58.100 -0.763 0.000 1.278 86 Y CB 0.166 38.359 38.460 -0.445 0.000 1.136 86 Y HN 0.356 nan 8.280 nan 0.000 0.528 87 L N 6.593 127.452 121.223 -0.608 0.000 2.426 87 L HA -0.003 4.337 4.340 -0.000 0.000 0.271 87 L C -0.102 176.251 176.870 -0.861 0.000 1.169 87 L CA -0.293 54.276 54.840 -0.451 0.000 0.836 87 L CB 0.294 42.167 42.059 -0.310 0.000 1.112 87 L HN 0.595 nan 8.230 nan 0.000 0.465 88 Y N 2.294 122.192 120.300 -0.670 0.000 3.007 88 Y HA 0.232 4.782 4.550 -0.000 0.000 0.390 88 Y C 0.107 175.811 175.900 -0.326 0.000 1.065 88 Y CA -0.237 57.515 58.100 -0.580 0.000 1.845 88 Y CB -0.427 37.899 38.460 -0.223 0.000 1.828 88 Y HN 0.171 nan 8.280 nan 0.000 0.458 89 V N -0.818 118.918 119.914 -0.297 0.000 3.040 89 V HA 0.674 4.793 4.120 -0.000 0.000 0.312 89 V C 0.052 176.169 176.094 0.038 0.000 1.115 89 V CA -0.998 61.276 62.300 -0.043 0.000 0.998 89 V CB 2.338 34.136 31.823 -0.042 0.000 1.042 89 V HN 0.291 nan 8.190 nan 0.000 0.433 90 T N -0.791 113.856 114.554 0.155 0.000 2.888 90 T HA 0.576 4.926 4.350 -0.000 0.000 0.288 90 T C 0.733 175.523 174.700 0.150 0.000 1.063 90 T CA -0.621 61.580 62.100 0.168 0.000 1.010 90 T CB 1.679 70.679 68.868 0.219 0.000 1.214 90 T HN 0.395 nan 8.240 nan 0.000 0.533 91 L N -0.160 121.098 121.223 0.058 0.000 2.005 91 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 91 L C 2.679 179.618 176.870 0.115 0.000 1.072 91 L CA 1.646 56.475 54.840 -0.017 0.000 0.744 91 L CB -0.654 41.167 42.059 -0.396 0.000 0.895 91 L HN 0.870 nan 8.230 nan 0.000 0.433 92 H N -0.851 118.378 119.070 0.264 0.000 2.390 92 H HA -0.272 4.284 4.556 -0.000 0.000 0.298 92 H C 2.157 177.569 175.328 0.141 0.000 1.106 92 H CA 1.786 57.985 56.048 0.251 0.000 1.297 92 H CB 0.169 30.071 29.762 0.234 0.000 1.375 92 H HN 0.386 nan 8.280 nan 0.000 0.509 93 E N -0.082 120.278 120.200 0.268 0.000 2.110 93 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 93 E C 1.675 178.328 176.600 0.089 0.000 0.988 93 E CA 1.032 57.557 56.400 0.208 0.000 0.804 93 E CB -0.059 29.804 29.700 0.271 0.000 0.745 93 E HN 0.429 nan 8.360 nan 0.000 0.458 94 F N 0.767 120.647 119.950 -0.117 0.000 2.118 94 F HA 0.002 4.529 4.527 -0.000 0.000 0.293 94 F C 1.857 177.494 175.800 -0.271 0.000 1.102 94 F CA 1.119 58.842 58.000 -0.461 0.000 1.247 94 F CB -0.238 38.426 39.000 -0.559 0.000 1.017 94 F HN -0.035 nan 8.300 nan 0.000 0.475 95 I N 0.829 121.243 120.570 -0.261 0.000 2.335 95 I HA -0.352 3.818 4.170 -0.000 0.000 0.251 95 I C 1.831 177.795 176.117 -0.255 0.000 1.129 95 I CA 1.207 62.364 61.300 -0.239 0.000 1.402 95 I CB -0.626 37.454 38.000 0.133 0.000 1.069 95 I HN 0.235 nan 8.210 nan 0.000 0.424 96 N N 0.384 118.998 118.700 -0.144 0.000 2.300 96 N HA -0.113 4.627 4.740 -0.000 0.000 0.179 96 N C 1.723 177.148 175.510 -0.141 0.000 1.016 96 N CA 0.936 53.932 53.050 -0.091 0.000 0.876 96 N CB -0.117 38.373 38.487 0.005 0.000 0.979 96 N HN 0.395 nan 8.380 nan 0.000 0.432 97 E N 1.033 121.096 120.200 -0.228 0.000 2.152 97 E HA 0.004 4.354 4.350 -0.000 0.000 0.192 97 E C 1.850 178.302 176.600 -0.247 0.000 0.983 97 E CA 0.463 56.752 56.400 -0.184 0.000 0.818 97 E CB -0.074 29.527 29.700 -0.165 0.000 0.758 97 E HN 0.276 nan 8.360 nan 0.000 0.467 98 A N 2.147 124.664 122.820 -0.506 0.000 1.858 98 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 98 A C 2.092 179.581 177.584 -0.157 0.000 1.190 98 A CA 1.634 53.424 52.037 -0.412 0.000 0.617 98 A CB -0.391 18.216 19.000 -0.654 0.000 0.827 98 A HN 0.102 nan 8.150 nan 0.000 0.443 99 K N -1.005 119.281 120.400 -0.189 0.000 2.103 99 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 99 K C 2.345 178.899 176.600 -0.078 0.000 1.048 99 K CA 1.715 57.926 56.287 -0.126 0.000 0.930 99 K CB -0.154 32.275 32.500 -0.119 0.000 0.716 99 K HN 0.414 nan 8.250 nan 0.000 0.444 100 Q N 0.082 119.851 119.800 -0.051 0.000 2.046 100 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 100 Q C 1.768 177.777 176.000 0.015 0.000 0.975 100 Q CA 1.460 57.255 55.803 -0.013 0.000 0.836 100 Q CB -0.268 28.477 28.738 0.013 0.000 0.896 100 Q HN 0.304 nan 8.270 nan 0.000 0.428 101 F N -0.068 119.833 119.950 -0.082 0.000 2.134 101 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 101 F C 1.408 177.176 175.800 -0.054 0.000 1.097 101 F CA 1.194 59.163 58.000 -0.052 0.000 1.264 101 F CB -0.145 38.822 39.000 -0.054 0.000 1.001 101 F HN 0.046 nan 8.300 nan 0.000 0.479 102 L N 0.283 121.390 121.223 -0.194 0.000 2.376 102 L HA -0.133 4.207 4.340 -0.000 0.000 0.219 102 L C 2.251 178.987 176.870 -0.223 0.000 1.133 102 L CA 1.298 55.987 54.840 -0.251 0.000 0.816 102 L CB -0.631 41.364 42.059 -0.107 0.000 0.933 102 L HN 0.137 nan 8.230 nan 0.000 0.449 103 K N -0.142 120.155 120.400 -0.173 0.000 2.166 103 K HA -0.081 4.239 4.320 -0.000 0.000 0.201 103 K C 1.540 178.053 176.600 -0.145 0.000 1.052 103 K CA 1.273 57.482 56.287 -0.131 0.000 0.969 103 K CB -0.077 32.370 32.500 -0.088 0.000 0.761 103 K HN 0.055 nan 8.250 nan 0.000 0.459 104 D N 0.478 120.775 120.400 -0.173 0.000 2.183 104 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 104 D C -0.049 176.117 176.300 -0.223 0.000 0.969 104 D CA 0.826 54.730 54.000 -0.158 0.000 0.842 104 D CB 0.063 40.793 40.800 -0.117 0.000 0.957 104 D HN 0.259 nan 8.370 nan 0.000 0.484 105 N N 0.891 119.359 118.700 -0.387 0.000 2.723 105 N HA 0.104 4.844 4.740 -0.000 0.000 0.290 105 N C -2.102 173.185 175.510 -0.372 0.000 1.882 105 N CA -0.840 51.958 53.050 -0.420 0.000 0.851 105 N CB 1.889 39.965 38.487 -0.684 0.000 1.234 105 N HN 0.082 nan 8.380 nan 0.000 0.491 106 P HA -0.132 nan 4.420 nan 0.000 0.229 106 P C 1.183 178.400 177.300 -0.139 0.000 1.150 106 P CA 1.018 64.017 63.100 -0.170 0.000 0.765 106 P CB 0.219 31.846 31.700 -0.121 0.000 0.783 107 S N -2.373 113.239 115.700 -0.147 0.000 2.522 107 S HA -0.008 4.462 4.470 -0.000 0.000 0.227 107 S C 0.972 175.491 174.600 -0.136 0.000 0.986 107 S CA 0.120 58.250 58.200 -0.116 0.000 0.929 107 S CB -0.380 62.761 63.200 -0.098 0.000 0.769 107 S HN 0.084 nan 8.310 nan 0.000 0.529 108 E N 0.827 120.929 120.200 -0.163 0.000 2.504 108 E HA 0.637 4.987 4.350 -0.000 0.000 0.253 108 E C -0.390 176.172 176.600 -0.064 0.000 1.151 108 E CA -0.340 55.978 56.400 -0.136 0.000 0.972 108 E CB 0.848 30.510 29.700 -0.063 0.000 1.247 108 E HN 0.179 nan 8.360 nan 0.000 0.519 109 T N -0.413 114.141 114.554 -0.001 0.000 2.957 109 T HA 0.531 4.881 4.350 -0.000 0.000 0.336 109 T C -1.559 173.212 174.700 0.117 0.000 1.462 109 T CA -0.755 61.373 62.100 0.046 0.000 1.073 109 T CB 0.563 69.444 68.868 0.022 0.000 1.319 109 T HN 0.480 nan 8.240 nan 0.000 0.485 110 I N 2.031 122.697 120.570 0.160 0.000 2.509 110 I HA 0.791 4.961 4.170 -0.000 0.000 0.293 110 I C -1.457 174.816 176.117 0.260 0.000 1.020 110 I CA -1.236 60.215 61.300 0.251 0.000 1.088 110 I CB 1.537 39.720 38.000 0.305 0.000 1.267 110 I HN 0.470 nan 8.210 nan 0.000 0.430 111 I N 6.931 127.661 120.570 0.267 0.000 2.353 111 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 111 I C 0.013 176.355 176.117 0.375 0.000 0.992 111 I CA -0.268 61.197 61.300 0.275 0.000 1.268 111 I CB 1.544 39.619 38.000 0.125 0.000 1.387 111 I HN 0.656 nan 8.210 nan 0.000 0.478 112 M N 6.055 125.897 119.600 0.403 0.000 2.043 112 M HA 0.363 4.843 4.480 -0.000 0.000 0.322 112 M C -0.464 175.999 176.300 0.271 0.000 0.962 112 M CA -0.289 55.237 55.300 0.376 0.000 0.927 112 M CB 0.998 33.893 32.600 0.490 0.000 1.466 112 M HN 0.642 nan 8.290 nan 0.000 0.412 113 S N 5.416 121.239 115.700 0.206 0.000 2.528 113 S HA 0.452 4.922 4.470 -0.000 0.000 0.277 113 S C -0.819 173.806 174.600 0.042 0.000 1.297 113 S CA -0.568 57.719 58.200 0.145 0.000 1.052 113 S CB 0.517 63.813 63.200 0.161 0.000 0.917 113 S HN 0.809 nan 8.310 nan 0.000 0.492 114 L N 5.410 126.638 121.223 0.009 0.000 2.381 114 L HA 0.645 4.985 4.340 -0.000 0.000 0.274 114 L C -0.809 176.056 176.870 -0.009 0.000 0.988 114 L CA -0.478 54.331 54.840 -0.051 0.000 0.824 114 L CB 1.611 43.552 42.059 -0.197 0.000 1.263 114 L HN 0.828 nan 8.230 nan 0.000 0.410 115 K N 3.860 124.210 120.400 -0.085 0.000 2.464 115 K HA 0.431 4.751 4.320 -0.000 0.000 0.253 115 K C -1.145 175.270 176.600 -0.309 0.000 0.933 115 K CA -0.795 55.385 56.287 -0.178 0.000 0.801 115 K CB 2.108 34.451 32.500 -0.260 0.000 1.271 115 K HN 0.491 nan 8.250 nan 0.000 0.430 116 K N 2.728 122.794 120.400 -0.555 0.000 2.378 116 K HA 0.025 4.345 4.320 -0.000 0.000 0.288 116 K C 0.307 176.640 176.600 -0.445 0.000 1.057 116 K CA -0.130 55.623 56.287 -0.890 0.000 0.971 116 K CB 1.228 33.103 32.500 -1.042 0.000 0.975 116 K HN 0.546 nan 8.250 nan 0.000 0.475 117 E N 2.510 122.532 120.200 -0.297 0.000 2.276 117 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 117 E C -0.778 175.819 176.600 -0.005 0.000 0.983 117 E CA 0.635 56.948 56.400 -0.146 0.000 0.861 117 E CB 0.282 29.938 29.700 -0.073 0.000 0.817 117 E HN 0.559 nan 8.360 nan 0.000 0.485 118 Y N 0.008 120.176 120.300 -0.219 0.000 2.615 118 Y HA 0.365 4.915 4.550 -0.000 0.000 0.341 118 Y C -0.831 174.959 175.900 -0.183 0.000 1.089 118 Y CA -1.494 56.508 58.100 -0.163 0.000 1.049 118 Y CB 1.451 39.845 38.460 -0.110 0.000 1.296 118 Y HN -0.233 nan 8.280 nan 0.000 0.470 119 E N 2.352 122.207 120.200 -0.575 0.000 2.376 119 E HA 0.047 4.396 4.350 -0.000 0.000 0.266 119 E C -0.909 175.571 176.600 -0.200 0.000 1.009 119 E CA 0.075 56.246 56.400 -0.383 0.000 0.902 119 E CB 0.441 29.880 29.700 -0.435 0.000 0.972 119 E HN 0.537 nan 8.360 nan 0.000 0.439 120 D N 2.334 122.668 120.400 -0.111 0.000 2.515 120 D HA -0.073 4.567 4.640 -0.000 0.000 0.232 120 D C 0.652 176.934 176.300 -0.030 0.000 1.157 120 D CA 0.716 54.697 54.000 -0.032 0.000 0.871 120 D CB 0.389 41.189 40.800 -0.000 0.000 1.200 120 D HN 0.261 nan 8.370 nan 0.000 0.466 121 M N 1.598 121.196 119.600 -0.003 0.000 2.240 121 M HA 0.019 4.499 4.480 -0.000 0.000 0.333 121 M C 1.447 177.743 176.300 -0.007 0.000 1.110 121 M CA -0.320 54.980 55.300 0.000 0.000 1.173 121 M CB 0.607 33.209 32.600 0.003 0.000 1.458 121 M HN 0.174 nan 8.290 nan 0.000 0.458 122 K N 1.687 122.082 120.400 -0.008 0.000 2.063 122 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 122 K C 1.886 178.483 176.600 -0.005 0.000 1.048 122 K CA 1.748 58.029 56.287 -0.010 0.000 0.928 122 K CB -0.821 31.673 32.500 -0.010 0.000 0.713 122 K HN 0.969 nan 8.250 nan 0.000 0.442 123 G N 0.984 109.782 108.800 -0.003 0.000 2.501 123 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.220 123 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.220 123 G C 0.378 175.279 174.900 0.001 0.000 1.114 123 G CA 0.419 45.518 45.100 -0.002 0.000 0.757 123 G HN 0.442 nan 8.290 nan 0.000 0.559 124 A N 0.607 123.429 122.820 0.003 0.000 2.572 124 A HA 0.168 4.488 4.320 -0.000 0.000 0.256 124 A C 1.508 179.096 177.584 0.007 0.000 1.041 124 A CA 0.345 52.388 52.037 0.009 0.000 0.790 124 A CB 0.246 19.254 19.000 0.014 0.000 0.947 124 A HN 0.320 nan 8.150 nan 0.000 0.518 125 E N 1.288 121.492 120.200 0.006 0.000 2.028 125 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 125 E C 0.401 177.004 176.600 0.005 0.000 0.984 125 E CA 1.009 57.412 56.400 0.004 0.000 0.800 125 E CB 0.119 29.820 29.700 0.002 0.000 0.758 125 E HN 0.849 nan 8.360 nan 0.000 0.448 126 D N -0.578 119.826 120.400 0.007 0.000 2.506 126 D HA 0.160 4.800 4.640 -0.000 0.000 0.254 126 D C -0.189 176.122 176.300 0.018 0.000 1.089 126 D CA -0.302 53.704 54.000 0.009 0.000 1.050 126 D CB 1.489 42.291 40.800 0.002 0.000 1.221 126 D HN -0.051 nan 8.370 nan 0.000 0.589 127 S N -0.325 115.391 115.700 0.027 0.000 2.634 127 S HA 0.102 4.572 4.470 -0.000 0.000 0.261 127 S C 1.309 175.947 174.600 0.063 0.000 1.271 127 S CA -0.549 57.684 58.200 0.054 0.000 0.985 127 S CB 0.474 63.712 63.200 0.062 0.000 0.968 127 S HN 0.505 nan 8.310 nan 0.000 0.568 128 F N 1.576 121.498 119.950 -0.048 0.000 2.084 128 F HA -0.060 4.467 4.527 -0.000 0.000 0.296 128 F C 2.467 178.203 175.800 -0.107 0.000 1.111 128 F CA 2.148 60.098 58.000 -0.084 0.000 1.224 128 F CB -0.950 37.974 39.000 -0.126 0.000 0.991 128 F HN 0.626 nan 8.300 nan 0.000 0.471 129 S N -0.576 115.171 115.700 0.078 0.000 2.353 129 S HA -0.244 4.226 4.470 -0.000 0.000 0.222 129 S C 2.211 176.787 174.600 -0.039 0.000 1.035 129 S CA 1.458 59.636 58.200 -0.037 0.000 1.025 129 S CB -1.022 62.286 63.200 0.180 0.000 0.902 129 S HN 0.477 nan 8.310 nan 0.000 0.440 130 S N 0.847 116.552 115.700 0.007 0.000 2.368 130 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 130 S C 1.988 176.570 174.600 -0.029 0.000 1.030 130 S CA 1.678 59.882 58.200 0.007 0.000 0.999 130 S CB -0.770 62.441 63.200 0.019 0.000 0.844 130 S HN 0.623 nan 8.310 nan 0.000 0.459 131 T N 1.302 115.822 114.554 -0.056 0.000 2.867 131 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 131 T C 1.312 176.009 174.700 -0.007 0.000 1.057 131 T CA 1.256 63.329 62.100 -0.046 0.000 1.136 131 T CB -0.382 68.456 68.868 -0.050 0.000 0.874 131 T HN 0.541 nan 8.240 nan 0.000 0.466 132 F N 2.294 122.090 119.950 -0.256 0.000 2.098 132 F HA -0.007 4.520 4.527 -0.000 0.000 0.294 132 F C 2.186 177.976 175.800 -0.018 0.000 1.107 132 F CA 1.186 59.058 58.000 -0.213 0.000 1.234 132 F CB -0.360 38.256 39.000 -0.640 0.000 1.002 132 F HN 0.139 nan 8.300 nan 0.000 0.472 133 E N 0.537 120.550 120.200 -0.312 0.000 2.031 133 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 133 E C 2.158 178.655 176.600 -0.171 0.000 0.994 133 E CA 1.568 57.812 56.400 -0.260 0.000 0.800 133 E CB -0.358 29.347 29.700 0.007 0.000 0.752 133 E HN 0.420 nan 8.360 nan 0.000 0.447 134 K N 0.805 121.144 120.400 -0.101 0.000 2.103 134 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 134 K C 1.964 178.488 176.600 -0.127 0.000 1.048 134 K CA 1.311 57.547 56.287 -0.084 0.000 0.930 134 K CB 0.051 32.519 32.500 -0.053 0.000 0.716 134 K HN -0.011 nan 8.250 nan 0.000 0.444 135 K N -1.696 118.601 120.400 -0.171 0.000 2.370 135 K HA 0.077 4.397 4.320 -0.000 0.000 0.194 135 K C 0.977 177.287 176.600 -0.483 0.000 1.070 135 K CA 0.419 56.519 56.287 -0.312 0.000 0.998 135 K CB 0.488 32.761 32.500 -0.379 0.000 0.911 135 K HN 0.084 nan 8.250 nan 0.000 0.533 136 Y N -1.539 118.606 120.300 -0.258 0.000 2.808 136 Y HA 0.091 4.641 4.550 -0.000 0.000 0.244 136 Y C 1.673 177.390 175.900 -0.306 0.000 1.033 136 Y CA -0.495 57.468 58.100 -0.229 0.000 1.415 136 Y CB -0.441 37.879 38.460 -0.234 0.000 1.420 136 Y HN -0.171 nan 8.280 nan 0.000 0.484 137 F N 0.574 119.924 119.950 -1.001 0.000 2.323 137 F HA -0.183 4.343 4.527 -0.000 0.000 0.301 137 F C 2.050 177.681 175.800 -0.282 0.000 1.060 137 F CA 0.719 58.103 58.000 -1.027 0.000 1.398 137 F CB -0.346 38.002 39.000 -1.086 0.000 1.075 137 F HN -0.062 nan 8.300 nan 0.000 0.540 138 V N -0.209 119.581 119.914 -0.207 0.000 3.380 138 V HA -0.098 4.022 4.120 -0.000 0.000 0.268 138 V C 0.883 176.934 176.094 -0.072 0.000 1.168 138 V CA 0.685 62.887 62.300 -0.163 0.000 1.156 138 V CB -0.745 31.012 31.823 -0.110 0.000 0.785 138 V HN 0.152 nan 8.190 nan 0.000 0.487 139 D N 0.167 120.604 120.400 0.062 0.000 2.414 139 D HA 0.060 4.700 4.640 -0.000 0.000 0.242 139 D C -1.652 174.674 176.300 0.044 0.000 1.129 139 D CA -1.414 52.639 54.000 0.087 0.000 0.885 139 D CB 1.859 42.764 40.800 0.175 0.000 1.198 139 D HN 0.135 nan 8.370 nan 0.000 0.437 140 P HA -0.097 nan 4.420 nan 0.000 0.225 140 P C 1.159 178.418 177.300 -0.068 0.000 1.148 140 P CA 0.826 63.899 63.100 -0.045 0.000 0.779 140 P CB 0.068 31.741 31.700 -0.046 0.000 0.780 141 I N -4.407 116.086 120.570 -0.129 0.000 2.394 141 I HA -0.091 4.079 4.170 -0.000 0.000 0.251 141 I C 0.829 176.815 176.117 -0.218 0.000 1.136 141 I CA 0.597 61.769 61.300 -0.215 0.000 1.425 141 I CB -1.835 35.963 38.000 -0.337 0.000 1.079 141 I HN -0.260 nan 8.210 nan 0.000 0.425 142 F N 2.545 122.482 119.950 -0.022 0.000 2.541 142 F HA 0.250 4.777 4.527 -0.000 0.000 0.378 142 F C 0.467 176.231 175.800 -0.060 0.000 1.068 142 F CA -0.487 57.514 58.000 0.001 0.000 1.199 142 F CB 0.005 38.941 39.000 -0.106 0.000 1.091 142 F HN -0.031 nan 8.300 nan 0.000 0.555 143 L N 4.789 126.135 121.223 0.205 0.000 2.410 143 L HA 0.151 4.491 4.340 -0.000 0.000 0.273 143 L C 0.585 177.543 176.870 0.148 0.000 1.152 143 L CA 0.208 55.121 54.840 0.123 0.000 0.855 143 L CB 0.602 42.731 42.059 0.117 0.000 1.129 143 L HN 0.499 nan 8.230 nan 0.000 0.463 144 K N 1.948 122.388 120.400 0.067 0.000 2.373 144 K HA 0.250 4.569 4.320 -0.000 0.000 0.202 144 K C 0.097 176.757 176.600 0.099 0.000 1.025 144 K CA 0.083 56.419 56.287 0.081 0.000 1.115 144 K CB 0.332 32.822 32.500 -0.017 0.000 0.858 144 K HN 0.696 nan 8.250 nan 0.000 0.525 145 T N 1.078 115.679 114.554 0.078 0.000 2.904 145 T HA 0.230 4.580 4.350 -0.000 0.000 0.290 145 T C 0.182 174.917 174.700 0.057 0.000 1.018 145 T CA -0.174 61.961 62.100 0.060 0.000 1.075 145 T CB 1.148 70.042 68.868 0.043 0.000 0.986 145 T HN 0.106 nan 8.240 nan 0.000 0.523 146 E N -0.072 120.158 120.200 0.050 0.000 2.604 146 E HA 0.645 4.995 4.350 -0.000 0.000 0.201 146 E C 0.695 177.319 176.600 0.040 0.000 0.728 146 E CA -0.821 55.602 56.400 0.039 0.000 1.030 146 E CB 0.842 30.584 29.700 0.070 0.000 1.759 146 E HN 0.816 nan 8.360 nan 0.000 0.377 147 G N 1.537 110.378 108.800 0.068 0.000 2.539 147 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.256 147 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.256 147 G C -0.326 174.647 174.900 0.122 0.000 1.233 147 G CA 0.155 45.307 45.100 0.087 0.000 0.936 147 G HN 0.582 nan 8.290 nan 0.000 0.571 148 N N 0.664 119.438 118.700 0.122 0.000 2.868 148 N HA 0.367 5.107 4.740 -0.000 0.000 0.252 148 N C 0.354 175.957 175.510 0.155 0.000 1.130 148 N CA -0.569 52.581 53.050 0.167 0.000 1.026 148 N CB -0.261 38.300 38.487 0.124 0.000 1.335 148 N HN 0.448 nan 8.380 nan 0.000 0.516 149 I N 3.504 124.169 120.570 0.158 0.000 2.752 149 I HA -0.130 4.040 4.170 -0.000 0.000 0.286 149 I C 0.644 176.862 176.117 0.168 0.000 1.180 149 I CA 0.475 61.845 61.300 0.117 0.000 1.404 149 I CB 0.073 38.086 38.000 0.022 0.000 1.389 149 I HN 0.188 nan 8.210 nan 0.000 0.549 150 K N 5.648 126.121 120.400 0.121 0.000 2.126 150 K HA 0.155 4.475 4.320 -0.000 0.000 0.257 150 K C 0.782 177.447 176.600 0.107 0.000 1.007 150 K CA -0.728 55.630 56.287 0.118 0.000 0.928 150 K CB 0.935 33.487 32.500 0.086 0.000 1.013 150 K HN 0.418 nan 8.250 nan 0.000 0.473 151 L N 2.034 123.319 121.223 0.104 0.000 2.362 151 L HA -0.033 4.306 4.340 -0.000 0.000 0.219 151 L C 1.633 178.531 176.870 0.046 0.000 1.134 151 L CA 1.814 56.699 54.840 0.076 0.000 0.807 151 L CB -0.697 41.403 42.059 0.069 0.000 0.927 151 L HN 0.864 nan 8.230 nan 0.000 0.447 152 G N -0.896 107.933 108.800 0.048 0.000 2.394 152 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 152 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 152 G C 0.931 175.846 174.900 0.026 0.000 1.165 152 G CA 0.689 45.808 45.100 0.032 0.000 0.784 152 G HN 0.528 nan 8.290 nan 0.000 0.535 153 D N 0.756 121.177 120.400 0.035 0.000 2.336 153 D HA 0.311 4.951 4.640 -0.000 0.000 0.228 153 D C 1.724 178.044 176.300 0.032 0.000 1.120 153 D CA 0.585 54.603 54.000 0.030 0.000 0.839 153 D CB 0.582 41.403 40.800 0.035 0.000 0.932 153 D HN 0.371 nan 8.370 nan 0.000 0.509 154 A N 0.305 123.145 122.820 0.033 0.000 2.211 154 A HA 0.096 4.416 4.320 -0.000 0.000 0.208 154 A C 1.157 178.749 177.584 0.014 0.000 1.250 154 A CA -0.300 51.760 52.037 0.037 0.000 0.935 154 A CB 0.303 19.340 19.000 0.061 0.000 0.982 154 A HN -0.043 nan 8.150 nan 0.000 0.490 155 R N 0.108 120.606 120.500 -0.004 0.000 2.458 155 R HA 0.318 4.657 4.340 -0.000 0.000 0.303 155 R C 1.220 177.498 176.300 -0.037 0.000 1.013 155 R CA 0.949 57.032 56.100 -0.029 0.000 1.026 155 R CB -0.030 30.248 30.300 -0.037 0.000 0.948 155 R HN 0.742 nan 8.270 nan 0.000 0.417 156 G N 2.221 110.990 108.800 -0.051 0.000 2.217 156 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 156 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 156 G C 0.140 175.003 174.900 -0.061 0.000 0.990 156 G CA 0.006 45.068 45.100 -0.065 0.000 0.627 156 G HN 0.448 nan 8.290 nan 0.000 0.522 157 K N -0.100 120.278 120.400 -0.037 0.000 2.267 157 K HA 0.777 5.097 4.320 -0.000 0.000 0.236 157 K C 0.048 176.636 176.600 -0.020 0.000 1.030 157 K CA -0.805 55.459 56.287 -0.037 0.000 0.930 157 K CB 1.278 33.780 32.500 0.003 0.000 1.182 157 K HN 0.218 nan 8.250 nan 0.000 0.474 158 I N 1.762 122.319 120.570 -0.021 0.000 2.420 158 I HA 0.117 4.287 4.170 -0.000 0.000 0.282 158 I C -0.491 175.786 176.117 0.267 0.000 1.019 158 I CA -0.971 60.362 61.300 0.056 0.000 1.130 158 I CB 1.769 39.660 38.000 -0.183 0.000 1.262 158 I HN 0.053 nan 8.210 nan 0.000 0.454 159 V N 6.995 127.065 119.914 0.260 0.000 2.352 159 V HA 0.079 4.199 4.120 -0.000 0.000 0.253 159 V C 0.438 176.768 176.094 0.394 0.000 1.083 159 V CA -0.243 62.227 62.300 0.284 0.000 0.993 159 V CB 0.732 32.682 31.823 0.213 0.000 1.111 159 V HN 0.491 nan 8.190 nan 0.000 0.490 160 L N 6.849 128.361 121.223 0.481 0.000 2.410 160 L HA 0.350 4.690 4.340 -0.000 0.000 0.273 160 L C -0.420 176.665 176.870 0.359 0.000 1.152 160 L CA -0.109 55.001 54.840 0.450 0.000 0.855 160 L CB 1.252 43.587 42.059 0.460 0.000 1.129 160 L HN 0.612 nan 8.230 nan 0.000 0.463 161 L N 6.301 127.739 121.223 0.358 0.000 2.283 161 L HA 0.367 4.707 4.340 -0.000 0.000 0.281 161 L C -0.162 176.791 176.870 0.138 0.000 1.033 161 L CA -0.378 54.692 54.840 0.384 0.000 0.848 161 L CB 0.659 42.989 42.059 0.451 0.000 1.226 161 L HN 0.527 nan 8.230 nan 0.000 0.429 162 K N 4.819 125.215 120.400 -0.007 0.000 2.412 162 K HA 0.203 4.523 4.320 -0.000 0.000 0.281 162 K C 0.136 176.520 176.600 -0.361 0.000 1.027 162 K CA -0.029 56.046 56.287 -0.353 0.000 0.989 162 K CB 0.900 33.023 32.500 -0.628 0.000 0.935 162 K HN 0.544 nan 8.250 nan 0.000 0.475 163 R N 2.787 123.071 120.500 -0.359 0.000 2.661 163 R HA 0.086 4.426 4.340 -0.000 0.000 0.429 163 R C -1.572 174.584 176.300 -0.240 0.000 1.044 163 R CA -0.346 55.542 56.100 -0.353 0.000 1.065 163 R CB 0.406 30.485 30.300 -0.369 0.000 1.377 163 R HN 0.687 nan 8.270 nan 0.000 0.600 164 Y N -2.001 118.185 120.300 -0.191 0.000 2.513 164 Y HA 0.575 5.125 4.550 -0.000 0.000 0.340 164 Y C -0.511 175.340 175.900 -0.082 0.000 1.055 164 Y CA -1.354 56.656 58.100 -0.149 0.000 1.020 164 Y CB 0.838 39.257 38.460 -0.069 0.000 1.301 164 Y HN 0.010 nan 8.280 nan 0.000 0.453 165 S N 0.514 116.235 115.700 0.036 0.000 2.681 165 S HA 0.668 5.138 4.470 -0.000 0.000 0.270 165 S C 0.926 175.613 174.600 0.145 0.000 1.209 165 S CA -0.223 57.988 58.200 0.018 0.000 0.988 165 S CB 0.795 63.996 63.200 0.002 0.000 1.006 165 S HN 2.332 nan 8.310 nan 0.000 0.558 166 G N -0.275 108.581 108.800 0.094 0.000 2.137 166 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.237 166 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.237 166 G C 0.086 175.085 174.900 0.164 0.000 1.002 166 G CA 0.197 45.371 45.100 0.122 0.000 0.702 166 G HN 1.123 nan 8.290 nan 0.000 0.515 167 S N -0.686 115.100 115.700 0.145 0.000 2.585 167 S HA 0.575 5.045 4.470 -0.000 0.000 0.273 167 S C 1.229 175.895 174.600 0.110 0.000 1.339 167 S CA 0.365 58.664 58.200 0.165 0.000 1.028 167 S CB 0.611 63.834 63.200 0.040 0.000 0.906 167 S HN 0.347 nan 8.310 nan 0.000 0.528 168 N N 0.814 119.587 118.700 0.122 0.000 2.104 168 N HA 0.140 4.880 4.740 -0.000 0.000 0.227 168 N C -1.049 174.532 175.510 0.119 0.000 1.321 168 N CA -0.032 53.078 53.050 0.101 0.000 0.877 168 N CB 0.529 39.068 38.487 0.087 0.000 1.117 168 N HN 0.556 nan 8.380 nan 0.000 0.486 169 E N 2.440 122.741 120.200 0.168 0.000 2.133 169 E HA 0.332 4.682 4.350 -0.000 0.000 0.274 169 E C -2.312 174.467 176.600 0.298 0.000 0.930 169 E CA -1.795 54.751 56.400 0.244 0.000 0.770 169 E CB 1.911 31.839 29.700 0.380 0.000 1.104 169 E HN 0.122 nan 8.360 nan 0.000 0.403 170 P HA 0.261 nan 4.420 nan 0.000 0.269 170 P C -0.086 177.410 177.300 0.327 0.000 1.209 170 P CA -0.065 63.161 63.100 0.209 0.000 0.776 170 P CB 0.798 32.579 31.700 0.135 0.000 0.876 171 G N -0.144 108.829 108.800 0.288 0.000 2.220 171 G HA2 0.481 4.441 3.960 -0.000 0.000 0.232 171 G HA3 0.481 4.441 3.960 -0.000 0.000 0.232 171 G C -0.208 174.867 174.900 0.292 0.000 1.680 171 G CA 0.546 45.873 45.100 0.378 0.000 0.922 171 G HN 0.828 nan 8.290 nan 0.000 0.723 172 G N 0.897 109.785 108.800 0.147 0.000 2.509 172 G HA2 0.060 4.020 3.960 -0.000 0.000 0.259 172 G HA3 0.060 4.020 3.960 -0.000 0.000 0.259 172 G C -0.313 174.511 174.900 -0.127 0.000 1.169 172 G CA 0.418 45.506 45.100 -0.020 0.000 0.953 172 G HN 1.711 nan 8.290 nan 0.000 0.563 173 Y N 2.512 122.942 120.300 0.217 0.000 2.328 173 Y HA 0.477 5.027 4.550 -0.000 0.000 0.337 173 Y C 1.128 177.114 175.900 0.142 0.000 1.008 173 Y CA -0.577 57.654 58.100 0.219 0.000 1.129 173 Y CB 0.871 39.520 38.460 0.315 0.000 1.185 173 Y HN 0.560 nan 8.280 nan 0.000 0.476 174 N N 1.734 120.610 118.700 0.294 0.000 2.482 174 N HA -0.023 4.717 4.740 -0.000 0.000 0.260 174 N C -0.527 175.071 175.510 0.146 0.000 1.236 174 N CA -0.579 52.564 53.050 0.155 0.000 0.938 174 N CB 0.431 39.008 38.487 0.149 0.000 1.128 174 N HN 0.528 nan 8.380 nan 0.000 0.448 175 N N 1.477 120.157 118.700 -0.034 0.000 2.452 175 N HA 0.039 4.779 4.740 -0.000 0.000 0.266 175 N C -1.415 174.108 175.510 0.023 0.000 1.209 175 N CA 0.062 53.023 53.050 -0.149 0.000 0.929 175 N CB -0.006 38.344 38.487 -0.229 0.000 1.063 175 N HN 0.337 nan 8.380 nan 0.000 0.472 176 F N 3.255 123.291 119.950 0.143 0.000 2.556 176 F HA 0.434 4.961 4.527 -0.000 0.000 0.327 176 F C 1.275 177.224 175.800 0.248 0.000 1.059 176 F CA -1.266 56.846 58.000 0.187 0.000 0.953 176 F CB 0.088 39.205 39.000 0.195 0.000 1.227 176 F HN 0.358 nan 8.300 nan 0.000 0.478 177 Y N 2.008 122.500 120.300 0.321 0.000 1.667 177 Y HA -0.356 4.194 4.550 -0.000 0.000 0.166 177 Y C 0.935 176.909 175.900 0.124 0.000 0.978 177 Y CA 2.292 60.482 58.100 0.150 0.000 0.822 177 Y CB -0.757 37.749 38.460 0.077 0.000 0.708 177 Y HN 0.774 nan 8.280 nan 0.000 0.620 178 W N 2.014 122.899 121.300 -0.693 0.000 3.422 178 W HA -0.154 4.506 4.660 -0.000 0.000 0.444 178 W C -2.574 173.243 176.519 -1.169 0.000 1.806 178 W CA -0.211 56.489 57.345 -1.075 0.000 0.533 178 W CB -1.370 27.914 29.460 -0.294 0.000 2.872 178 W HN 0.348 nan 8.180 nan 0.000 0.563 179 P HA 0.179 nan 4.420 nan 0.000 0.277 179 P C -0.469 176.759 177.300 -0.120 0.000 1.271 179 P CA -0.096 62.630 63.100 -0.625 0.000 0.795 179 P CB 0.915 32.268 31.700 -0.578 0.000 1.101 180 D N 0.126 120.520 120.400 -0.010 0.000 2.312 180 D HA 0.100 4.740 4.640 -0.000 0.000 0.252 180 D C 0.144 176.541 176.300 0.163 0.000 1.150 180 D CA 0.160 54.245 54.000 0.142 0.000 0.870 180 D CB -0.349 40.519 40.800 0.113 0.000 1.153 180 D HN 0.355 nan 8.370 nan 0.000 0.457 181 N N 2.748 121.632 118.700 0.307 0.000 2.573 181 N HA -0.264 4.476 4.740 -0.000 0.000 0.280 181 N C -1.599 173.934 175.510 0.039 0.000 1.187 181 N CA 1.736 54.814 53.050 0.046 0.000 0.717 181 N CB -0.676 37.584 38.487 -0.379 0.000 0.899 181 N HN 0.718 nan 8.380 nan 0.000 0.546 182 E N -2.313 117.969 120.200 0.136 0.000 2.383 182 E HA 0.284 4.634 4.350 -0.000 0.000 0.274 182 E C -1.124 175.585 176.600 0.183 0.000 1.205 182 E CA -0.696 55.776 56.400 0.120 0.000 0.912 182 E CB -0.236 29.528 29.700 0.106 0.000 1.345 182 E HN 0.249 nan 8.360 nan 0.000 0.413 183 T N -0.379 114.236 114.554 0.102 0.000 2.882 183 T HA 0.748 5.098 4.350 -0.000 0.000 0.287 183 T C -0.232 174.524 174.700 0.094 0.000 0.992 183 T CA -0.378 61.718 62.100 -0.005 0.000 1.076 183 T CB 0.197 69.040 68.868 -0.042 0.000 0.961 183 T HN 0.658 nan 8.240 nan 0.000 0.490 184 F N -1.300 118.602 119.950 -0.081 0.000 2.779 184 F HA 0.819 5.346 4.527 -0.000 0.000 0.316 184 F C -1.201 174.552 175.800 -0.079 0.000 1.164 184 F CA -1.160 56.806 58.000 -0.057 0.000 0.924 184 F CB 1.148 40.117 39.000 -0.052 0.000 1.348 184 F HN 0.633 nan 8.300 nan 0.000 0.467 185 T N 0.414 115.087 114.554 0.199 0.000 2.993 185 T HA 0.735 5.085 4.350 -0.000 0.000 0.312 185 T C -1.137 173.641 174.700 0.131 0.000 1.115 185 T CA -0.641 61.486 62.100 0.043 0.000 1.027 185 T CB 1.968 70.832 68.868 -0.007 0.000 1.116 185 T HN 0.923 nan 8.240 nan 0.000 0.464 186 T N 0.511 115.072 114.554 0.012 0.000 2.731 186 T HA 0.635 4.985 4.350 -0.000 0.000 0.300 186 T C -0.735 173.877 174.700 -0.148 0.000 1.283 186 T CA -0.835 61.275 62.100 0.016 0.000 1.005 186 T CB 1.829 70.808 68.868 0.184 0.000 1.420 186 T HN 0.635 nan 8.240 nan 0.000 0.503 187 T N 0.842 115.339 114.554 -0.095 0.000 2.794 187 T HA 0.623 4.973 4.350 -0.000 0.000 0.280 187 T C 0.751 175.406 174.700 -0.075 0.000 0.987 187 T CA -0.567 61.453 62.100 -0.133 0.000 0.993 187 T CB 0.336 69.154 68.868 -0.084 0.000 0.939 187 T HN 0.419 nan 8.240 nan 0.000 0.449 188 V N 4.849 124.696 119.914 -0.112 0.000 2.865 188 V HA 0.274 4.393 4.120 -0.000 0.000 0.163 188 V C 1.631 177.777 176.094 0.086 0.000 1.150 188 V CA -0.235 62.081 62.300 0.027 0.000 1.413 188 V CB -0.788 31.047 31.823 0.018 0.000 1.014 188 V HN 0.762 nan 8.190 nan 0.000 0.453 189 N N 0.160 118.925 118.700 0.108 0.000 2.285 189 N HA 0.027 4.767 4.740 -0.000 0.000 0.278 189 N C 1.180 176.725 175.510 0.057 0.000 1.289 189 N CA 0.110 53.222 53.050 0.105 0.000 0.934 189 N CB -0.292 38.276 38.487 0.136 0.000 1.048 189 N HN 0.558 nan 8.380 nan 0.000 0.499 190 Q N 0.042 119.875 119.800 0.055 0.000 2.002 190 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 190 Q C -0.422 175.589 176.000 0.019 0.000 0.988 190 Q CA 1.290 57.114 55.803 0.035 0.000 0.843 190 Q CB -0.112 28.648 28.738 0.038 0.000 0.908 190 Q HN 0.627 nan 8.270 nan 0.000 0.420 191 N N 0.083 118.798 118.700 0.025 0.000 2.816 191 N HA 0.485 5.225 4.740 -0.000 0.000 0.236 191 N C -1.292 174.215 175.510 -0.005 0.000 1.076 191 N CA 0.095 53.150 53.050 0.008 0.000 0.902 191 N CB 1.647 40.146 38.487 0.020 0.000 1.149 191 N HN 0.227 nan 8.380 nan 0.000 0.506 192 A N 1.580 124.367 122.820 -0.055 0.000 2.567 192 A HA 0.585 4.905 4.320 -0.000 0.000 0.291 192 A C -1.771 175.665 177.584 -0.247 0.000 1.048 192 A CA -0.857 51.106 52.037 -0.123 0.000 0.661 192 A CB 1.385 20.346 19.000 -0.064 0.000 1.288 192 A HN 0.477 nan 8.150 nan 0.000 0.424 193 N N -0.878 117.559 118.700 -0.439 0.000 2.396 193 N HA 0.711 5.451 4.740 -0.000 0.000 0.275 193 N C -1.625 173.382 175.510 -0.838 0.000 1.218 193 N CA -0.191 52.449 53.050 -0.683 0.000 0.812 193 N CB 2.344 40.235 38.487 -0.993 0.000 1.592 193 N HN 0.864 nan 8.380 nan 0.000 0.480 194 V N -0.096 119.385 119.914 -0.722 0.000 2.638 194 V HA 0.630 4.750 4.120 -0.000 0.000 0.306 194 V C -0.336 175.476 176.094 -0.470 0.000 1.052 194 V CA -0.647 61.256 62.300 -0.662 0.000 0.885 194 V CB 1.810 33.063 31.823 -0.950 0.000 0.999 194 V HN 0.607 nan 8.190 nan 0.000 0.424 195 T N 3.650 117.936 114.554 -0.446 0.000 2.815 195 T HA 0.658 5.008 4.350 -0.000 0.000 0.289 195 T C -0.519 173.846 174.700 -0.558 0.000 1.000 195 T CA -0.357 61.489 62.100 -0.423 0.000 0.958 195 T CB 1.492 70.193 68.868 -0.277 0.000 0.944 195 T HN 0.511 nan 8.240 nan 0.000 0.442 196 V N 3.652 123.019 119.914 -0.912 0.000 2.604 196 V HA 0.528 4.648 4.120 -0.000 0.000 0.305 196 V C -0.201 175.470 176.094 -0.706 0.000 1.043 196 V CA -0.863 60.903 62.300 -0.890 0.000 0.888 196 V CB 2.083 33.093 31.823 -1.355 0.000 0.995 196 V HN 0.696 nan 8.190 nan 0.000 0.429 197 Q N 3.025 122.682 119.800 -0.239 0.000 2.644 197 Q HA 0.253 4.593 4.340 -0.000 0.000 0.245 197 Q C -1.117 174.990 176.000 0.179 0.000 1.064 197 Q CA -0.235 55.535 55.803 -0.055 0.000 0.860 197 Q CB 0.961 29.689 28.738 -0.017 0.000 1.145 197 Q HN 0.860 nan 8.270 nan 0.000 0.515 198 D N 2.647 123.146 120.400 0.164 0.000 2.772 198 D HA 0.115 4.755 4.640 -0.000 0.000 0.273 198 D C -0.513 175.928 176.300 0.236 0.000 1.233 198 D CA -0.215 53.909 54.000 0.208 0.000 0.984 198 D CB 0.211 41.164 40.800 0.255 0.000 1.000 198 D HN 0.111 nan 8.370 nan 0.000 0.514 199 K N 2.709 123.200 120.400 0.152 0.000 2.363 199 K HA 0.155 4.475 4.320 -0.000 0.000 0.240 199 K C -0.728 175.886 176.600 0.024 0.000 1.169 199 K CA -0.767 55.551 56.287 0.052 0.000 1.131 199 K CB -0.288 32.213 32.500 0.000 0.000 1.771 199 K HN 0.275 nan 8.250 nan 0.000 0.380 200 Y N 0.208 120.515 120.300 0.011 0.000 2.316 200 Y HA 0.371 4.921 4.550 -0.000 0.000 0.324 200 Y C 0.079 175.993 175.900 0.023 0.000 1.267 200 Y CA -1.594 56.514 58.100 0.012 0.000 1.311 200 Y CB 0.757 39.222 38.460 0.007 0.000 1.267 200 Y HN 0.367 nan 8.280 nan 0.000 0.516 201 K N 0.392 120.746 120.400 -0.076 0.000 4.326 201 K HA -0.062 4.258 4.320 -0.000 0.000 0.299 201 K C -2.157 174.339 176.600 -0.174 0.000 1.005 201 K CA 0.809 57.022 56.287 -0.124 0.000 0.935 201 K CB -1.506 30.860 32.500 -0.223 0.000 1.551 201 K HN 0.881 nan 8.250 nan 0.000 0.438 202 V N 1.587 121.434 119.914 -0.110 0.000 3.264 202 V HA 0.563 4.683 4.120 -0.000 0.000 0.294 202 V C -0.440 175.603 176.094 -0.085 0.000 1.429 202 V CA -0.278 61.962 62.300 -0.100 0.000 1.053 202 V CB 2.205 33.957 31.823 -0.119 0.000 1.128 202 V HN 0.757 nan 8.190 nan 0.000 0.452 203 S N 1.574 117.243 115.700 -0.051 0.000 2.569 203 S HA 0.074 4.544 4.470 -0.000 0.000 0.274 203 S C 0.697 175.265 174.600 -0.054 0.000 1.353 203 S CA 0.673 58.864 58.200 -0.015 0.000 1.023 203 S CB 0.250 63.456 63.200 0.009 0.000 0.876 203 S HN 0.939 nan 8.310 nan 0.000 0.540 204 Y N 1.478 121.703 120.300 -0.125 0.000 2.181 204 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 204 Y C 1.707 177.532 175.900 -0.124 0.000 1.146 204 Y CA 2.328 60.332 58.100 -0.161 0.000 1.164 204 Y CB -0.506 37.911 38.460 -0.072 0.000 0.982 204 Y HN 0.726 nan 8.280 nan 0.000 0.515 205 D N 0.177 120.594 120.400 0.028 0.000 2.087 205 D HA -0.229 4.411 4.640 -0.000 0.000 0.192 205 D C 2.096 178.316 176.300 -0.134 0.000 0.993 205 D CA 1.848 55.820 54.000 -0.047 0.000 0.828 205 D CB -0.561 40.244 40.800 0.008 0.000 0.968 205 D HN 0.567 nan 8.370 nan 0.000 0.448 206 E N 0.339 120.479 120.200 -0.100 0.000 2.085 206 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 206 E C 1.856 178.366 176.600 -0.150 0.000 0.994 206 E CA 1.304 57.641 56.400 -0.104 0.000 0.801 206 E CB 0.107 29.762 29.700 -0.076 0.000 0.743 206 E HN -0.082 nan 8.360 nan 0.000 0.453 207 K N 0.381 120.661 120.400 -0.199 0.000 1.978 207 K HA -0.162 4.158 4.320 -0.000 0.000 0.214 207 K C 2.001 178.437 176.600 -0.273 0.000 1.049 207 K CA 1.975 58.121 56.287 -0.234 0.000 0.939 207 K CB -0.836 31.480 32.500 -0.307 0.000 0.721 207 K HN 0.085 nan 8.250 nan 0.000 0.441 208 V N 2.470 122.135 119.914 -0.415 0.000 2.278 208 V HA -0.326 3.794 4.120 -0.000 0.000 0.251 208 V C 2.576 178.495 176.094 -0.291 0.000 1.062 208 V CA 2.378 64.435 62.300 -0.405 0.000 1.038 208 V CB -0.820 30.701 31.823 -0.504 0.000 0.646 208 V HN 0.497 nan 8.190 nan 0.000 0.447 209 K N 0.478 120.737 120.400 -0.234 0.000 2.063 209 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 209 K C 2.167 178.680 176.600 -0.145 0.000 1.048 209 K CA 2.294 58.475 56.287 -0.177 0.000 0.928 209 K CB -0.451 31.973 32.500 -0.128 0.000 0.713 209 K HN 0.493 nan 8.250 nan 0.000 0.442 210 S N 1.174 116.795 115.700 -0.130 0.000 2.383 210 S HA -0.026 4.444 4.470 -0.000 0.000 0.227 210 S C 2.053 176.601 174.600 -0.087 0.000 1.026 210 S CA 1.170 59.315 58.200 -0.092 0.000 0.981 210 S CB -0.166 62.989 63.200 -0.074 0.000 0.818 210 S HN 0.306 nan 8.310 nan 0.000 0.472 211 I N 1.424 121.924 120.570 -0.116 0.000 2.233 211 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 211 I C 2.351 178.410 176.117 -0.096 0.000 1.093 211 I CA 1.035 62.279 61.300 -0.094 0.000 1.380 211 I CB -0.277 37.654 38.000 -0.117 0.000 1.067 211 I HN 0.180 nan 8.210 nan 0.000 0.413 212 K N 0.671 120.956 120.400 -0.192 0.000 2.026 212 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 212 K C 1.687 178.275 176.600 -0.020 0.000 1.048 212 K CA 1.721 57.875 56.287 -0.221 0.000 0.929 212 K CB -0.478 31.697 32.500 -0.543 0.000 0.713 212 K HN 0.250 nan 8.250 nan 0.000 0.439 213 D N 0.451 120.815 120.400 -0.060 0.000 2.104 213 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 213 D C 1.904 178.185 176.300 -0.033 0.000 0.994 213 D CA 1.562 55.541 54.000 -0.034 0.000 0.830 213 D CB -0.334 40.438 40.800 -0.047 0.000 0.959 213 D HN 0.153 nan 8.370 nan 0.000 0.452 214 T N 0.059 114.588 114.554 -0.042 0.000 2.746 214 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 214 T C 1.945 176.597 174.700 -0.080 0.000 1.039 214 T CA 0.864 62.934 62.100 -0.050 0.000 1.142 214 T CB -0.232 68.612 68.868 -0.041 0.000 0.866 214 T HN 0.130 nan 8.240 nan 0.000 0.444 215 M N 0.813 120.390 119.600 -0.037 0.000 2.374 215 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 215 M C 1.431 177.687 176.300 -0.073 0.000 1.067 215 M CA 1.272 56.548 55.300 -0.041 0.000 1.103 215 M CB -0.076 32.576 32.600 0.086 0.000 1.402 215 M HN 0.032 nan 8.290 nan 0.000 0.444 216 D N 0.053 120.440 120.400 -0.022 0.000 2.144 216 D HA -0.180 4.460 4.640 -0.000 0.000 0.200 216 D C 1.766 177.991 176.300 -0.125 0.000 0.978 216 D CA 1.094 55.066 54.000 -0.048 0.000 0.833 216 D CB -0.127 40.678 40.800 0.008 0.000 0.961 216 D HN 0.526 nan 8.370 nan 0.000 0.470 217 E N 0.160 120.266 120.200 -0.158 0.000 2.046 217 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 217 E C 1.965 178.324 176.600 -0.402 0.000 0.982 217 E CA 1.592 57.869 56.400 -0.205 0.000 0.800 217 E CB 0.003 29.619 29.700 -0.139 0.000 0.756 217 E HN 0.244 nan 8.360 nan 0.000 0.449 218 T N -0.373 113.781 114.554 -0.667 0.000 2.778 218 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 218 T C 1.979 176.391 174.700 -0.480 0.000 1.050 218 T CA 1.727 63.233 62.100 -0.988 0.000 1.137 218 T CB -0.262 68.029 68.868 -0.960 0.000 0.860 218 T HN 0.136 nan 8.240 nan 0.000 0.468 219 M N 1.178 120.591 119.600 -0.311 0.000 2.117 219 M HA -0.056 4.423 4.480 -0.000 0.000 0.262 219 M C 2.330 178.533 176.300 -0.163 0.000 1.065 219 M CA 1.706 56.884 55.300 -0.203 0.000 1.114 219 M CB -0.557 31.939 32.600 -0.174 0.000 1.361 219 M HN 0.348 nan 8.290 nan 0.000 0.408 220 N N 0.434 119.040 118.700 -0.158 0.000 2.135 220 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 220 N C 0.931 176.383 175.510 -0.098 0.000 1.027 220 N CA 0.955 53.940 53.050 -0.109 0.000 0.849 220 N CB -0.786 37.647 38.487 -0.090 0.000 1.002 220 N HN 0.444 nan 8.380 nan 0.000 0.425 221 N N 1.595 120.215 118.700 -0.132 0.000 3.091 221 N HA 0.021 4.761 4.740 -0.000 0.000 0.301 221 N C 0.802 176.261 175.510 -0.084 0.000 1.325 221 N CA -0.203 52.797 53.050 -0.083 0.000 1.143 221 N CB 0.172 38.626 38.487 -0.055 0.000 1.450 221 N HN 0.171 nan 8.380 nan 0.000 0.542 222 S N -0.062 115.592 115.700 -0.076 0.000 2.428 222 S HA -0.000 4.470 4.470 -0.000 0.000 0.230 222 S C 1.090 175.690 174.600 -0.001 0.000 1.014 222 S CA 0.653 58.821 58.200 -0.053 0.000 0.957 222 S CB 0.181 63.350 63.200 -0.052 0.000 0.784 222 S HN 0.278 nan 8.310 nan 0.000 0.499 223 E N 1.441 121.646 120.200 0.009 0.000 2.444 223 E HA 0.231 4.581 4.350 -0.000 0.000 0.191 223 E C -0.636 175.992 176.600 0.047 0.000 1.041 223 E CA 0.043 56.461 56.400 0.029 0.000 0.883 223 E CB -0.131 29.581 29.700 0.021 0.000 1.024 223 E HN 0.537 nan 8.360 nan 0.000 0.470 224 D N 0.659 121.098 120.400 0.065 0.000 2.479 224 D HA 0.120 4.760 4.640 -0.000 0.000 0.218 224 D C 1.002 177.367 176.300 0.108 0.000 1.131 224 D CA -0.160 53.894 54.000 0.090 0.000 0.916 224 D CB 0.282 41.157 40.800 0.125 0.000 1.022 224 D HN -0.025 nan 8.370 nan 0.000 0.515 225 L N 2.289 123.563 121.223 0.086 0.000 2.275 225 L HA -0.027 4.313 4.340 -0.000 0.000 0.215 225 L C 0.928 177.846 176.870 0.079 0.000 1.119 225 L CA 0.563 55.458 54.840 0.091 0.000 0.790 225 L CB -0.232 41.878 42.059 0.085 0.000 0.919 225 L HN 0.223 nan 8.230 nan 0.000 0.443 226 N N 0.355 119.093 118.700 0.062 0.000 3.250 226 N HA 0.083 4.823 4.740 -0.000 0.000 0.307 226 N C -0.726 174.776 175.510 -0.013 0.000 1.355 226 N CA 0.297 53.358 53.050 0.017 0.000 1.192 226 N CB -0.326 38.163 38.487 0.003 0.000 1.478 226 N HN 0.165 nan 8.380 nan 0.000 0.543 227 H N 0.656 119.643 119.070 -0.138 0.000 3.222 227 H HA 0.109 4.665 4.556 -0.000 0.000 0.315 227 H C -1.338 173.710 175.328 -0.466 0.000 1.116 227 H CA -0.541 55.321 56.048 -0.309 0.000 1.511 227 H CB 0.608 30.213 29.762 -0.262 0.000 2.059 227 H HN -0.004 nan 8.280 nan 0.000 0.420 228 L N 4.932 125.949 121.223 -0.343 0.000 2.380 228 L HA 0.212 4.552 4.340 -0.000 0.000 0.273 228 L C -0.660 175.785 176.870 -0.707 0.000 1.138 228 L CA 0.099 54.561 54.840 -0.630 0.000 0.832 228 L CB -0.069 41.533 42.059 -0.762 0.000 1.124 228 L HN 0.612 nan 8.230 nan 0.000 0.454 229 Y N 4.841 124.807 120.300 -0.556 0.000 2.488 229 Y HA 0.412 4.962 4.550 -0.000 0.000 0.330 229 Y C 0.153 175.839 175.900 -0.357 0.000 1.013 229 Y CA -0.456 57.404 58.100 -0.400 0.000 1.304 229 Y CB 1.078 39.347 38.460 -0.319 0.000 1.098 229 Y HN 0.348 nan 8.280 nan 0.000 0.498 230 I N 3.465 123.911 120.570 -0.207 0.000 2.315 230 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 230 I C -0.201 175.831 176.117 -0.142 0.000 1.006 230 I CA -0.445 60.772 61.300 -0.139 0.000 1.265 230 I CB 0.917 38.846 38.000 -0.118 0.000 1.387 230 I HN 0.528 nan 8.210 nan 0.000 0.475 231 N N 7.118 125.738 118.700 -0.134 0.000 2.524 231 N HA 0.336 5.076 4.740 -0.000 0.000 0.261 231 N C -1.379 174.078 175.510 -0.088 0.000 0.998 231 N CA -0.455 52.557 53.050 -0.064 0.000 0.915 231 N CB 1.016 39.490 38.487 -0.021 0.000 1.187 231 N HN 0.276 nan 8.380 nan 0.000 0.507 232 F N 1.220 121.211 119.950 0.067 0.000 2.421 232 F HA 0.145 4.672 4.527 -0.000 0.000 0.358 232 F C 2.036 177.874 175.800 0.062 0.000 1.115 232 F CA -0.337 57.721 58.000 0.098 0.000 1.160 232 F CB 1.378 40.466 39.000 0.147 0.000 1.123 232 F HN 0.373 nan 8.300 nan 0.000 0.508 233 T N -1.398 113.282 114.554 0.210 0.000 3.144 233 T HA 0.116 4.466 4.350 -0.000 0.000 0.249 233 T C 0.524 175.307 174.700 0.138 0.000 1.089 233 T CA -0.277 61.893 62.100 0.117 0.000 0.989 233 T CB -0.380 68.530 68.868 0.070 0.000 0.992 233 T HN 0.309 nan 8.240 nan 0.000 0.540 234 S N 1.300 117.135 115.700 0.225 0.000 2.565 234 S HA 0.535 5.005 4.470 -0.000 0.000 0.276 234 S C -0.382 174.317 174.600 0.165 0.000 1.326 234 S CA -0.716 57.614 58.200 0.218 0.000 1.045 234 S CB 1.029 64.387 63.200 0.262 0.000 0.918 234 S HN 0.451 nan 8.310 nan 0.000 0.505 235 L N 3.006 124.330 121.223 0.168 0.000 2.454 235 L HA 0.204 4.544 4.340 -0.000 0.000 0.258 235 L C 1.324 178.354 176.870 0.267 0.000 1.025 235 L CA -0.319 54.579 54.840 0.097 0.000 0.901 235 L CB 1.180 43.118 42.059 -0.202 0.000 1.210 235 L HN 0.935 nan 8.230 nan 0.000 0.457 236 S N 0.859 116.732 115.700 0.288 0.000 2.356 236 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 236 S C 1.153 175.959 174.600 0.343 0.000 1.032 236 S CA 0.936 59.335 58.200 0.332 0.000 1.005 236 S CB -0.173 63.250 63.200 0.371 0.000 0.867 236 S HN 0.631 nan 8.310 nan 0.000 0.449 237 S N 2.044 117.936 115.700 0.319 0.000 4.667 237 S HA 0.006 4.476 4.470 -0.000 0.000 0.551 237 S C 1.099 175.857 174.600 0.262 0.000 0.855 237 S CA 0.268 58.652 58.200 0.308 0.000 1.181 237 S CB -1.097 62.316 63.200 0.355 0.000 1.890 237 S HN 0.803 nan 8.310 nan 0.000 0.374 238 G N 4.284 113.192 108.800 0.181 0.000 2.529 238 G HA2 0.308 4.268 3.960 -0.000 0.000 0.167 238 G HA3 0.308 4.268 3.960 -0.000 0.000 0.167 238 G C 1.393 176.161 174.900 -0.220 0.000 1.615 238 G CA 0.479 45.532 45.100 -0.078 0.000 0.885 238 G HN 2.155 nan 8.290 nan 0.000 0.394 239 G N -2.424 106.234 108.800 -0.236 0.000 2.245 239 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.264 239 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.264 239 G C 1.172 175.886 174.900 -0.310 0.000 0.985 239 G CA 1.674 46.675 45.100 -0.164 0.000 0.625 239 G HN 1.929 nan 8.290 nan 0.000 0.536 240 T N -0.309 113.868 114.554 -0.628 0.000 14.133 240 T HA -0.156 4.194 4.350 -0.000 0.000 0.419 240 T C 1.620 176.092 174.700 -0.380 0.000 1.441 240 T CA 2.734 64.466 62.100 -0.614 0.000 2.333 240 T CB -1.564 67.069 68.868 -0.391 0.000 2.760 240 T HN 2.355 nan 8.240 nan 0.000 0.272 241 A N 1.328 123.941 122.820 -0.346 0.000 2.583 241 A HA 0.259 4.579 4.320 -0.000 0.000 0.249 241 A C 0.630 178.029 177.584 -0.308 0.000 1.035 241 A CA 1.068 52.845 52.037 -0.434 0.000 0.777 241 A CB -1.469 17.283 19.000 -0.413 0.000 0.942 241 A HN 0.986 nan 8.150 nan 0.000 0.516 242 W N 1.791 122.911 121.300 -0.300 0.000 7.223 242 W HA -0.234 4.426 4.660 -0.000 0.000 0.419 242 W C 0.839 176.974 176.519 -0.640 0.000 1.661 242 W CA 0.429 57.443 57.345 -0.552 0.000 1.173 242 W CB -0.638 28.334 29.460 -0.812 0.000 2.887 242 W HN 0.913 nan 8.180 nan 0.000 1.606 243 N N -0.955 117.678 118.700 -0.112 0.000 1.862 243 N HA -0.070 4.670 4.740 -0.000 0.000 0.235 243 N C 0.701 176.075 175.510 -0.226 0.000 1.398 243 N CA 0.847 53.724 53.050 -0.289 0.000 0.779 243 N CB -0.007 38.382 38.487 -0.164 0.000 1.086 243 N HN 0.085 nan 8.380 nan 0.000 0.490 244 S N 1.195 116.878 115.700 -0.029 0.000 2.572 244 S HA 0.159 4.629 4.470 -0.000 0.000 0.267 244 S C -1.760 172.986 174.600 0.243 0.000 1.361 244 S CA -0.518 57.734 58.200 0.087 0.000 1.009 244 S CB 0.731 64.009 63.200 0.130 0.000 0.888 244 S HN -0.045 nan 8.310 nan 0.000 0.553 245 P HA -0.108 nan 4.420 nan 0.000 0.220 245 P C 0.912 178.524 177.300 0.521 0.000 1.144 245 P CA 0.982 64.378 63.100 0.494 0.000 0.800 245 P CB -0.099 31.893 31.700 0.487 0.000 0.772 246 Y N -1.452 119.006 120.300 0.263 0.000 2.243 246 Y HA -0.191 4.359 4.550 -0.000 0.000 0.293 246 Y C 2.401 178.273 175.900 -0.047 0.000 1.124 246 Y CA 1.200 59.202 58.100 -0.162 0.000 1.159 246 Y CB -0.964 37.265 38.460 -0.385 0.000 1.008 246 Y HN -0.112 nan 8.280 nan 0.000 0.527 247 Y N -0.396 119.866 120.300 -0.063 0.000 2.114 247 Y HA -0.325 4.225 4.550 -0.000 0.000 0.284 247 Y C 2.025 177.779 175.900 -0.242 0.000 1.143 247 Y CA 2.027 59.962 58.100 -0.274 0.000 1.135 247 Y CB -1.164 37.211 38.460 -0.141 0.000 0.980 247 Y HN 0.164 nan 8.280 nan 0.000 0.499 248 Y N -0.079 120.130 120.300 -0.151 0.000 2.181 248 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 248 Y C 2.769 178.551 175.900 -0.196 0.000 1.146 248 Y CA 1.102 59.138 58.100 -0.107 0.000 1.164 248 Y CB -1.430 37.105 38.460 0.125 0.000 0.982 248 Y HN 0.232 nan 8.280 nan 0.000 0.515 249 A N -0.729 122.064 122.820 -0.045 0.000 2.024 249 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 249 A C 2.427 179.501 177.584 -0.851 0.000 1.164 249 A CA 1.895 53.806 52.037 -0.210 0.000 0.643 249 A CB -0.943 18.125 19.000 0.114 0.000 0.806 249 A HN 0.411 nan 8.150 nan 0.000 0.451 250 S N -1.466 113.503 115.700 -1.218 0.000 2.419 250 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 250 S C 1.547 175.350 174.600 -1.328 0.000 1.016 250 S CA 1.656 58.757 58.200 -1.833 0.000 0.974 250 S CB -0.410 61.846 63.200 -1.573 0.000 0.786 250 S HN 0.757 nan 8.310 nan 0.000 0.492 251 Y N 0.317 120.260 120.300 -0.595 0.000 2.422 251 Y HA 0.364 4.914 4.550 -0.000 0.000 0.291 251 Y C 2.044 177.825 175.900 -0.199 0.000 1.144 251 Y CA -0.508 57.398 58.100 -0.323 0.000 1.208 251 Y CB -0.506 37.828 38.460 -0.210 0.000 1.195 251 Y HN 0.110 nan 8.280 nan 0.000 0.535 252 I N 0.416 120.992 120.570 0.009 0.000 2.226 252 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 252 I C 1.696 177.741 176.117 -0.119 0.000 1.100 252 I CA 1.323 62.587 61.300 -0.060 0.000 1.374 252 I CB -0.372 37.591 38.000 -0.062 0.000 1.057 252 I HN 0.288 nan 8.210 nan 0.000 0.413 253 N N 0.964 119.534 118.700 -0.216 0.000 2.039 253 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 253 N C -0.658 174.783 175.510 -0.114 0.000 1.044 253 N CA 1.607 54.565 53.050 -0.153 0.000 0.847 253 N CB -1.873 36.496 38.487 -0.196 0.000 1.030 253 N HN 0.250 nan 8.380 nan 0.000 0.422 254 P HA -0.077 nan 4.420 nan 0.000 0.216 254 P C 1.352 178.627 177.300 -0.042 0.000 1.153 254 P CA 1.167 64.221 63.100 -0.077 0.000 0.848 254 P CB 0.036 31.673 31.700 -0.105 0.000 0.787 255 E N 0.132 120.301 120.200 -0.051 0.000 2.065 255 E HA -0.203 4.147 4.350 -0.000 0.000 0.201 255 E C 1.822 178.411 176.600 -0.019 0.000 1.016 255 E CA 1.618 58.001 56.400 -0.027 0.000 0.818 255 E CB -1.000 28.680 29.700 -0.034 0.000 0.749 255 E HN 0.025 nan 8.360 nan 0.000 0.453 256 I N 0.622 121.175 120.570 -0.029 0.000 2.439 256 I HA -0.074 4.096 4.170 -0.000 0.000 0.251 256 I C 2.367 178.520 176.117 0.060 0.000 1.139 256 I CA 1.155 62.466 61.300 0.019 0.000 1.438 256 I CB -1.736 36.260 38.000 -0.005 0.000 1.085 256 I HN 0.212 nan 8.210 nan 0.000 0.427 257 A N 1.341 124.170 122.820 0.014 0.000 1.940 257 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 257 A C 2.162 179.753 177.584 0.012 0.000 1.176 257 A CA 1.776 53.811 52.037 -0.003 0.000 0.631 257 A CB -0.660 18.326 19.000 -0.023 0.000 0.814 257 A HN 0.445 nan 8.150 nan 0.000 0.446 258 N N -1.717 117.003 118.700 0.035 0.000 2.171 258 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 258 N C 1.682 177.239 175.510 0.078 0.000 1.021 258 N CA 1.453 54.528 53.050 0.042 0.000 0.854 258 N CB -0.441 38.073 38.487 0.044 0.000 0.994 258 N HN 0.559 nan 8.380 nan 0.000 0.426 259 Y N 2.397 122.671 120.300 -0.045 0.000 2.102 259 Y HA -0.170 4.380 4.550 -0.000 0.000 0.280 259 Y C 2.241 178.111 175.900 -0.051 0.000 1.178 259 Y CA 1.387 59.458 58.100 -0.049 0.000 1.146 259 Y CB -0.542 37.885 38.460 -0.056 0.000 0.968 259 Y HN 0.001 nan 8.280 nan 0.000 0.504 260 I N -0.294 120.264 120.570 -0.020 0.000 2.252 260 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 260 I C 2.577 178.629 176.117 -0.107 0.000 1.102 260 I CA 1.504 62.739 61.300 -0.108 0.000 1.385 260 I CB -0.510 37.461 38.000 -0.048 0.000 1.064 260 I HN 0.106 nan 8.210 nan 0.000 0.414 261 K N 0.798 121.160 120.400 -0.063 0.000 1.969 261 K HA -0.240 4.080 4.320 -0.000 0.000 0.216 261 K C 2.294 178.853 176.600 -0.069 0.000 1.048 261 K CA 1.597 57.851 56.287 -0.055 0.000 0.948 261 K CB -0.109 32.373 32.500 -0.031 0.000 0.726 261 K HN 0.174 nan 8.250 nan 0.000 0.442 262 Q N 0.803 120.565 119.800 -0.063 0.000 2.029 262 Q HA -0.205 4.135 4.340 -0.000 0.000 0.209 262 Q C 1.994 177.930 176.000 -0.107 0.000 0.999 262 Q CA 1.600 57.362 55.803 -0.068 0.000 0.857 262 Q CB -0.321 28.390 28.738 -0.045 0.000 0.926 262 Q HN 0.291 nan 8.270 nan 0.000 0.415 263 K N 0.890 121.179 120.400 -0.184 0.000 2.209 263 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 263 K C 0.653 177.161 176.600 -0.153 0.000 1.048 263 K CA 0.349 56.507 56.287 -0.215 0.000 0.940 263 K CB -0.595 31.677 32.500 -0.379 0.000 0.729 263 K HN 0.284 nan 8.250 nan 0.000 0.451 264 N N 0.981 119.604 118.700 -0.128 0.000 2.667 264 N HA -0.114 4.626 4.740 -0.000 0.000 0.263 264 N C -2.726 172.726 175.510 -0.096 0.000 1.038 264 N CA 0.194 53.188 53.050 -0.093 0.000 0.749 264 N CB -0.722 37.724 38.487 -0.068 0.000 0.892 264 N HN 0.081 nan 8.380 nan 0.000 0.546 265 P HA 0.346 nan 4.420 nan 0.000 0.274 265 P C 0.221 177.477 177.300 -0.074 0.000 1.256 265 P CA 0.010 63.044 63.100 -0.109 0.000 0.795 265 P CB 0.496 32.116 31.700 -0.135 0.000 1.038 266 A N 0.065 122.845 122.820 -0.067 0.000 2.229 266 A HA 0.241 4.561 4.320 -0.000 0.000 0.211 266 A C 0.878 178.443 177.584 -0.031 0.000 1.193 266 A CA 0.584 52.598 52.037 -0.039 0.000 0.879 266 A CB -0.237 18.743 19.000 -0.033 0.000 0.911 266 A HN 0.487 nan 8.150 nan 0.000 0.492 267 R N -1.776 118.688 120.500 -0.060 0.000 2.584 267 R HA 0.557 4.897 4.340 -0.000 0.000 0.276 267 R C -0.956 175.287 176.300 -0.096 0.000 1.046 267 R CA -0.194 55.870 56.100 -0.060 0.000 0.906 267 R CB 1.682 31.931 30.300 -0.084 0.000 1.215 267 R HN -0.106 nan 8.270 nan 0.000 0.449 268 V N 2.390 122.268 119.914 -0.059 0.000 3.426 268 V HA 0.451 4.571 4.120 -0.000 0.000 0.279 268 V C 0.814 176.890 176.094 -0.030 0.000 1.544 268 V CA 0.495 62.757 62.300 -0.063 0.000 1.017 268 V CB 0.423 32.221 31.823 -0.041 0.000 0.821 268 V HN 1.163 nan 8.190 nan 0.000 0.432 269 G N 0.271 109.092 108.800 0.034 0.000 2.782 269 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.228 269 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.228 269 G C -0.830 174.251 174.900 0.301 0.000 1.372 269 G CA -0.260 44.916 45.100 0.126 0.000 0.862 269 G HN 0.225 nan 8.290 nan 0.000 0.547 270 W N 0.218 121.525 121.300 0.011 0.000 2.481 270 W HA 0.506 5.166 4.660 -0.000 0.000 0.320 270 W C 0.352 176.812 176.519 -0.098 0.000 1.209 270 W CA -1.087 56.245 57.345 -0.021 0.000 1.400 270 W CB 0.297 29.746 29.460 -0.018 0.000 1.361 270 W HN 0.401 nan 8.180 nan 0.000 0.456 271 V N 6.701 126.677 119.914 0.103 0.000 2.350 271 V HA 0.243 4.363 4.120 -0.000 0.000 0.276 271 V C 0.024 176.093 176.094 -0.042 0.000 1.028 271 V CA -0.777 61.524 62.300 0.003 0.000 0.860 271 V CB 0.633 32.467 31.823 0.018 0.000 0.990 271 V HN 0.100 nan 8.190 nan 0.000 0.453 272 I N 6.005 126.497 120.570 -0.132 0.000 2.336 272 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 272 I C 0.251 176.415 176.117 0.078 0.000 0.991 272 I CA 0.231 61.479 61.300 -0.086 0.000 1.227 272 I CB 1.530 39.368 38.000 -0.270 0.000 1.366 272 I HN 0.812 nan 8.210 nan 0.000 0.466 273 Q N 3.964 123.830 119.800 0.109 0.000 2.587 273 Q HA 0.650 4.990 4.340 -0.000 0.000 0.293 273 Q C -1.594 174.512 176.000 0.177 0.000 1.083 273 Q CA -1.048 54.854 55.803 0.164 0.000 0.792 273 Q CB 2.040 30.880 28.738 0.169 0.000 1.484 273 Q HN 0.351 nan 8.270 nan 0.000 0.446 274 D N -0.421 120.112 120.400 0.222 0.000 2.385 274 D HA 0.293 4.932 4.640 -0.000 0.000 0.254 274 D C -0.983 175.516 176.300 0.332 0.000 1.053 274 D CA -0.166 53.958 54.000 0.206 0.000 0.992 274 D CB 0.263 41.237 40.800 0.291 0.000 1.145 274 D HN 0.526 nan 8.370 nan 0.000 0.523 275 Y N -0.239 120.224 120.300 0.272 0.000 2.975 275 Y HA -0.243 4.307 4.550 -0.000 0.000 0.194 275 Y C 0.566 176.646 175.900 0.301 0.000 1.437 275 Y CA 0.049 58.331 58.100 0.303 0.000 0.863 275 Y CB -1.153 37.601 38.460 0.491 0.000 1.368 275 Y HN 0.283 nan 8.280 nan 0.000 0.365 276 I N 3.346 124.069 120.570 0.255 0.000 2.396 276 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 276 I C 0.249 176.519 176.117 0.254 0.000 1.056 276 I CA 0.036 61.450 61.300 0.190 0.000 1.365 276 I CB 0.215 38.209 38.000 -0.011 0.000 1.407 276 I HN 0.748 nan 8.210 nan 0.000 0.509 277 N N 4.243 123.110 118.700 0.278 0.000 3.575 277 N HA 0.231 4.971 4.740 -0.000 0.000 0.343 277 N C -0.978 174.724 175.510 0.320 0.000 1.574 277 N CA -0.680 52.554 53.050 0.307 0.000 0.832 277 N CB 0.580 39.156 38.487 0.148 0.000 2.151 277 N HN 0.404 nan 8.380 nan 0.000 0.552 278 E N -1.252 119.068 120.200 0.201 0.000 2.714 278 E HA 0.276 4.626 4.350 -0.000 0.000 0.219 278 E C 0.209 176.831 176.600 0.036 0.000 0.979 278 E CA -0.147 56.369 56.400 0.194 0.000 1.092 278 E CB 0.565 30.423 29.700 0.264 0.000 1.049 278 E HN 0.413 nan 8.360 nan 0.000 0.487 279 K N 0.543 120.828 120.400 -0.192 0.000 1.991 279 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 279 K C 0.266 176.862 176.600 -0.007 0.000 1.045 279 K CA 0.731 56.872 56.287 -0.244 0.000 0.937 279 K CB -0.136 31.965 32.500 -0.666 0.000 0.720 279 K HN 0.101 nan 8.250 nan 0.000 0.438 280 W N 2.810 124.149 121.300 0.065 0.000 2.493 280 W HA -0.131 4.529 4.660 -0.000 0.000 0.337 280 W C 1.525 178.050 176.519 0.009 0.000 1.234 280 W CA -0.720 56.630 57.345 0.007 0.000 1.286 280 W CB -0.079 29.390 29.460 0.015 0.000 1.188 280 W HN 0.247 nan 8.180 nan 0.000 0.564 281 S N 2.922 118.772 115.700 0.250 0.000 2.353 281 S HA -0.208 4.261 4.470 -0.000 0.000 0.222 281 S C -0.500 174.152 174.600 0.087 0.000 1.035 281 S CA 1.376 59.654 58.200 0.130 0.000 1.025 281 S CB -1.691 61.562 63.200 0.088 0.000 0.902 281 S HN 0.468 nan 8.310 nan 0.000 0.440 282 P HA 0.276 nan 4.420 nan 0.000 0.219 282 P C -0.227 177.052 177.300 -0.035 0.000 1.154 282 P CA 0.224 63.334 63.100 0.017 0.000 0.826 282 P CB -0.079 31.625 31.700 0.007 0.000 0.795 283 L N -1.367 119.833 121.223 -0.037 0.000 2.443 283 L HA -0.140 4.200 4.340 -0.000 0.000 0.645 283 L C 1.094 177.757 176.870 -0.346 0.000 1.007 283 L CA -0.374 54.311 54.840 -0.258 0.000 1.350 283 L CB -1.330 40.469 42.059 -0.432 0.000 2.011 283 L HN 0.023 nan 8.230 nan 0.000 0.954 284 L N 3.265 124.366 121.223 -0.204 0.000 1.976 284 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 284 L C 2.426 179.193 176.870 -0.172 0.000 1.071 284 L CA 2.751 57.526 54.840 -0.109 0.000 0.746 284 L CB -0.226 41.859 42.059 0.043 0.000 0.890 284 L HN 0.842 nan 8.230 nan 0.000 0.432 285 Y N -0.866 119.386 120.300 -0.081 0.000 2.193 285 Y HA -0.340 4.210 4.550 -0.000 0.000 0.285 285 Y C 2.512 178.251 175.900 -0.269 0.000 1.166 285 Y CA 1.587 59.576 58.100 -0.186 0.000 1.181 285 Y CB -1.188 37.138 38.460 -0.222 0.000 0.976 285 Y HN 0.296 nan 8.280 nan 0.000 0.520 286 Q N 0.403 119.870 119.800 -0.555 0.000 2.079 286 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 286 Q C 1.893 177.784 176.000 -0.181 0.000 0.974 286 Q CA 1.607 57.228 55.803 -0.303 0.000 0.840 286 Q CB 0.038 28.624 28.738 -0.254 0.000 0.898 286 Q HN 0.520 nan 8.270 nan 0.000 0.430 287 E N -0.124 119.965 120.200 -0.184 0.000 2.106 287 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 287 E C 2.126 178.656 176.600 -0.117 0.000 0.984 287 E CA 0.936 57.266 56.400 -0.117 0.000 0.806 287 E CB -0.155 29.489 29.700 -0.093 0.000 0.750 287 E HN 0.248 nan 8.360 nan 0.000 0.458 288 V N 1.489 121.322 119.914 -0.135 0.000 2.427 288 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 288 V C 2.383 178.346 176.094 -0.218 0.000 1.051 288 V CA 1.250 63.471 62.300 -0.132 0.000 1.048 288 V CB -0.427 31.333 31.823 -0.106 0.000 0.666 288 V HN 0.175 nan 8.190 nan 0.000 0.456 289 I N -0.421 119.945 120.570 -0.341 0.000 2.202 289 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 289 I C 2.767 178.740 176.117 -0.241 0.000 1.091 289 I CA 1.522 62.499 61.300 -0.538 0.000 1.368 289 I CB -0.418 37.190 38.000 -0.653 0.000 1.058 289 I HN 0.173 nan 8.210 nan 0.000 0.410 290 R N 0.772 121.191 120.500 -0.135 0.000 2.127 290 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 290 R C 2.309 178.584 176.300 -0.040 0.000 1.134 290 R CA 1.389 57.456 56.100 -0.054 0.000 0.975 290 R CB -0.448 29.829 30.300 -0.037 0.000 0.865 290 R HN 0.367 nan 8.270 nan 0.000 0.447 291 A N 1.105 123.891 122.820 -0.058 0.000 2.178 291 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 291 A C 1.472 179.051 177.584 -0.008 0.000 1.157 291 A CA 1.026 53.040 52.037 -0.039 0.000 0.689 291 A CB -0.320 18.650 19.000 -0.051 0.000 0.787 291 A HN 0.267 nan 8.150 nan 0.000 0.465 292 N N 0.358 119.063 118.700 0.008 0.000 2.515 292 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 292 N C 1.608 177.162 175.510 0.073 0.000 1.109 292 N CA 1.064 54.154 53.050 0.067 0.000 0.903 292 N CB -0.102 38.462 38.487 0.128 0.000 0.969 292 N HN 0.837 nan 8.380 nan 0.000 0.450 293 K N 0.990 121.417 120.400 0.045 0.000 2.218 293 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 293 K C 1.714 178.338 176.600 0.041 0.000 1.046 293 K CA 1.740 58.054 56.287 0.045 0.000 0.933 293 K CB -0.256 32.259 32.500 0.025 0.000 0.728 293 K HN 0.034 nan 8.250 nan 0.000 0.454 294 S N 1.031 116.751 115.700 0.033 0.000 2.469 294 S HA -0.058 4.412 4.470 -0.000 0.000 0.238 294 S C 1.777 176.402 174.600 0.043 0.000 0.998 294 S CA 0.756 58.974 58.200 0.029 0.000 0.957 294 S CB -0.372 62.838 63.200 0.017 0.000 0.764 294 S HN 0.357 nan 8.310 nan 0.000 0.514 295 L N 0.910 122.171 121.223 0.063 0.000 2.591 295 L HA 0.386 4.726 4.340 -0.000 0.000 0.228 295 L C 0.425 177.338 176.870 0.071 0.000 1.133 295 L CA 0.082 54.967 54.840 0.075 0.000 0.880 295 L CB -0.314 41.808 42.059 0.105 0.000 1.033 295 L HN 0.392 nan 8.230 nan 0.000 0.450 296 I N 0.000 120.608 120.570 0.063 0.000 2.984 296 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 296 I CA 0.000 61.334 61.300 0.056 0.000 1.566 296 I CB 0.000 38.038 38.000 0.064 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494