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 1t85_1_A DATA FIRST_RESID 9 DATA SEQUENCE ANLAPLPPHV PEHLVFDFDM YNPSNLSAGV QEAWAVLQES NVPDLVWTRC DATA SEQUENCE NGGHWIATRG QLIREAYEDY RHFSSECPFI PREAGEAYDF IPTSMDPPEQ DATA SEQUENCE RQFRALANQV VGMPVVDKLE NRIQELACSL IESLRPQGQC NFTEDYAEPF DATA SEQUENCE PIRIFMLLAG LPEEDIPHLK YLTDQMTRPD GSMTFAEAKE ALYDYLIPII DATA SEQUENCE EQRRQKPGTD AISIVANGQV NGRPITSDEA KRMCGLLLVG GLDTVVNFLS DATA SEQUENCE FSMEFLAKSP EHRQELIERP ERIPAACEEL LRRFSLVADG RILTSDYEFH DATA SEQUENCE GVQLKKGDQI LLPQMLSGLD ERENAAPMHV DFSRQKVSHT TFGHGSHLCP DATA SEQUENCE GQHLARREII VTLKEWLTRI PDFSIAPGAQ IQHKSGIVSG VQALPLVWDP DATA SEQUENCE ATTKAV 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.572 177.584 -0.020 0.000 1.274 9 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 9 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 10 N N 1.645 120.332 118.700 -0.022 0.000 3.209 10 N HA 0.367 5.106 4.740 -0.001 0.000 0.309 10 N C -1.111 174.390 175.510 -0.015 0.000 1.384 10 N CA 0.154 53.196 53.050 -0.014 0.000 1.173 10 N CB 0.270 38.750 38.487 -0.012 0.000 1.460 10 N HN 0.358 nan 8.380 nan 0.000 0.534 11 L N 1.059 122.273 121.223 -0.014 0.000 2.264 11 L HA 0.459 4.798 4.340 -0.001 0.000 0.289 11 L C 0.832 177.708 176.870 0.011 0.000 1.044 11 L CA -0.880 53.954 54.840 -0.010 0.000 0.807 11 L CB 0.585 42.634 42.059 -0.017 0.000 1.192 11 L HN 0.104 nan 8.230 nan 0.000 0.425 12 A N 7.089 129.925 122.820 0.028 0.000 2.425 12 A HA 0.560 4.879 4.320 -0.001 0.000 0.249 12 A C -1.990 175.633 177.584 0.066 0.000 1.084 12 A CA -0.974 51.095 52.037 0.053 0.000 0.781 12 A CB -0.381 18.666 19.000 0.079 0.000 1.019 12 A HN 0.562 nan 8.150 nan 0.000 0.490 13 P HA 0.053 nan 4.420 nan 0.000 0.264 13 P C -0.309 177.000 177.300 0.015 0.000 1.193 13 P CA -0.185 62.929 63.100 0.023 0.000 0.763 13 P CB 0.407 32.113 31.700 0.011 0.000 0.810 14 L N 7.101 128.306 121.223 -0.029 0.000 2.559 14 L HA 0.124 4.464 4.340 -0.001 0.000 0.274 14 L C -2.059 174.680 176.870 -0.219 0.000 1.205 14 L CA -0.987 53.763 54.840 -0.151 0.000 0.907 14 L CB -0.895 41.057 42.059 -0.178 0.000 1.153 14 L HN 0.315 nan 8.230 nan 0.000 0.490 15 P HA 0.194 nan 4.420 nan 0.000 0.271 15 P C -2.108 175.020 177.300 -0.287 0.000 1.218 15 P CA -1.024 61.907 63.100 -0.281 0.000 0.780 15 P CB 0.296 31.776 31.700 -0.368 0.000 0.901 16 P HA -0.238 nan 4.420 nan 0.000 0.217 16 P C 1.191 178.460 177.300 -0.052 0.000 1.151 16 P CA 1.566 64.633 63.100 -0.055 0.000 0.849 16 P CB -0.385 31.323 31.700 0.013 0.000 0.787 17 H N -2.098 116.900 119.070 -0.119 0.000 2.551 17 H HA 0.109 4.665 4.556 0.000 0.000 0.266 17 H C 0.007 175.281 175.328 -0.089 0.000 0.977 17 H CA 0.294 56.299 56.048 -0.071 0.000 1.163 17 H CB -0.695 29.056 29.762 -0.018 0.000 1.381 17 H HN -0.064 nan 8.280 nan 0.000 0.581 18 V N 5.995 125.465 119.914 -0.739 0.000 2.368 18 V HA 0.179 4.298 4.120 -0.001 0.000 0.266 18 V C -1.932 173.938 176.094 -0.375 0.000 1.045 18 V CA -1.604 60.270 62.300 -0.709 0.000 0.899 18 V CB 1.253 32.201 31.823 -1.457 0.000 1.006 18 V HN 0.250 nan 8.190 nan 0.000 0.470 19 P HA 0.091 nan 4.420 nan 0.000 0.264 19 P C 0.583 177.796 177.300 -0.145 0.000 1.193 19 P CA 0.101 63.147 63.100 -0.090 0.000 0.763 19 P CB 1.063 32.751 31.700 -0.020 0.000 0.810 20 E N 1.689 121.862 120.200 -0.044 0.000 2.160 20 E HA -0.233 4.117 4.350 -0.001 0.000 0.195 20 E C 1.777 178.390 176.600 0.020 0.000 0.991 20 E CA 1.148 57.533 56.400 -0.025 0.000 0.810 20 E CB -0.393 29.313 29.700 0.010 0.000 0.742 20 E HN 0.684 nan 8.360 nan 0.000 0.466 21 H N 0.252 119.336 119.070 0.024 0.000 2.546 21 H HA -0.008 4.547 4.556 -0.002 0.000 0.277 21 H C 1.579 176.959 175.328 0.086 0.000 1.004 21 H CA 0.651 56.728 56.048 0.047 0.000 1.231 21 H CB -0.127 29.658 29.762 0.038 0.000 1.382 21 H HN 0.201 nan 8.280 nan 0.000 0.580 22 L N 1.468 122.487 121.223 -0.340 0.000 2.607 22 L HA 0.169 4.509 4.340 -0.001 0.000 0.228 22 L C 0.215 177.138 176.870 0.087 0.000 1.123 22 L CA -0.269 54.499 54.840 -0.121 0.000 0.890 22 L CB 0.585 42.595 42.059 -0.082 0.000 1.103 22 L HN -0.015 nan 8.230 nan 0.000 0.468 23 V N 0.754 120.712 119.914 0.073 0.000 2.555 23 V HA 0.051 4.170 4.120 -0.001 0.000 0.286 23 V C -0.543 175.659 176.094 0.181 0.000 1.044 23 V CA 0.207 62.587 62.300 0.134 0.000 1.026 23 V CB 1.004 32.870 31.823 0.072 0.000 0.981 23 V HN 0.090 nan 8.190 nan 0.000 0.480 24 F N 3.891 123.853 119.950 0.021 0.000 3.051 24 F HA 0.383 4.909 4.527 -0.001 0.000 0.363 24 F C 0.009 175.797 175.800 -0.021 0.000 1.257 24 F CA -0.924 57.078 58.000 0.004 0.000 1.126 24 F CB 1.286 40.287 39.000 0.002 0.000 1.476 24 F HN 0.530 nan 8.300 nan 0.000 0.576 25 D N 6.280 126.605 120.400 -0.124 0.000 2.597 25 D HA -0.015 4.624 4.640 -0.001 0.000 0.228 25 D C -0.280 176.005 176.300 -0.024 0.000 1.120 25 D CA 0.502 54.452 54.000 -0.084 0.000 1.083 25 D CB -0.215 40.508 40.800 -0.129 0.000 1.116 25 D HN 0.248 nan 8.370 nan 0.000 0.487 26 F N 1.740 121.680 119.950 -0.016 0.000 2.410 26 F HA 0.147 4.672 4.527 -0.003 0.000 0.348 26 F C 0.393 176.100 175.800 -0.155 0.000 1.106 26 F CA -0.755 57.220 58.000 -0.041 0.000 1.163 26 F CB 1.000 39.993 39.000 -0.012 0.000 1.129 26 F HN -0.110 nan 8.300 nan 0.000 0.516 27 D N 7.145 127.062 120.400 -0.804 0.000 2.460 27 D HA 0.111 4.751 4.640 -0.001 0.000 0.232 27 D C 0.926 176.736 176.300 -0.816 0.000 1.079 27 D CA -0.409 53.265 54.000 -0.543 0.000 0.864 27 D CB 0.944 41.546 40.800 -0.329 0.000 1.048 27 D HN 0.751 nan 8.370 nan 0.000 0.523 28 M N 1.810 121.083 119.600 -0.545 0.000 2.446 28 M HA -0.117 4.362 4.480 -0.001 0.000 0.263 28 M C 0.150 176.243 176.300 -0.345 0.000 1.066 28 M CA 1.309 56.321 55.300 -0.479 0.000 1.087 28 M CB -0.206 32.270 32.600 -0.207 0.000 1.406 28 M HN 0.170 nan 8.290 nan 0.000 0.459 29 Y N 0.633 120.881 120.300 -0.088 0.000 2.457 29 Y HA 0.318 4.868 4.550 -0.001 0.000 0.263 29 Y C 0.352 176.226 175.900 -0.044 0.000 1.164 29 Y CA -0.107 57.984 58.100 -0.015 0.000 1.274 29 Y CB 0.411 38.864 38.460 -0.013 0.000 1.097 29 Y HN 0.483 nan 8.280 nan 0.000 0.523 30 N N 0.663 119.339 118.700 -0.040 0.000 2.926 30 N HA 0.074 4.814 4.740 -0.001 0.000 0.201 30 N C -3.199 172.180 175.510 -0.218 0.000 1.419 30 N CA -0.898 52.115 53.050 -0.063 0.000 0.838 30 N CB 0.828 39.303 38.487 -0.021 0.000 1.534 30 N HN -0.203 nan 8.380 nan 0.000 0.569 31 P HA 0.079 nan 4.420 nan 0.000 0.268 31 P C 0.620 177.797 177.300 -0.205 0.000 1.205 31 P CA 0.064 62.862 63.100 -0.503 0.000 0.771 31 P CB 1.560 32.935 31.700 -0.542 0.000 0.858 32 S N 2.029 117.622 115.700 -0.178 0.000 2.380 32 S HA -0.154 4.315 4.470 -0.001 0.000 0.229 32 S C 1.203 175.797 174.600 -0.011 0.000 1.043 32 S CA 1.421 59.578 58.200 -0.072 0.000 1.038 32 S CB -0.578 62.590 63.200 -0.053 0.000 0.872 32 S HN 0.600 nan 8.310 nan 0.000 0.456 33 N N 1.388 120.107 118.700 0.032 0.000 2.378 33 N HA 0.175 4.915 4.740 -0.001 0.000 0.243 33 N C 0.832 176.390 175.510 0.080 0.000 1.137 33 N CA -0.089 52.998 53.050 0.061 0.000 0.862 33 N CB 0.487 39.028 38.487 0.089 0.000 1.116 33 N HN 0.193 nan 8.380 nan 0.000 0.499 34 L N 1.500 122.764 121.223 0.068 0.000 2.042 34 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 34 L C 2.229 179.146 176.870 0.077 0.000 1.076 34 L CA 1.704 56.607 54.840 0.105 0.000 0.749 34 L CB -0.889 41.225 42.059 0.091 0.000 0.893 34 L HN 0.229 nan 8.230 nan 0.000 0.432 35 S N -0.960 114.766 115.700 0.043 0.000 2.465 35 S HA -0.097 4.372 4.470 -0.001 0.000 0.241 35 S C 1.813 176.414 174.600 0.001 0.000 1.000 35 S CA 0.767 58.976 58.200 0.014 0.000 0.964 35 S CB -0.792 62.416 63.200 0.013 0.000 0.763 35 S HN 0.501 nan 8.310 nan 0.000 0.512 36 A N 0.787 123.625 122.820 0.030 0.000 2.275 36 A HA 0.622 4.941 4.320 -0.001 0.000 0.212 36 A C 1.101 178.710 177.584 0.042 0.000 1.201 36 A CA 0.228 52.286 52.037 0.034 0.000 0.843 36 A CB -0.510 18.524 19.000 0.057 0.000 0.873 36 A HN 1.556 nan 8.150 nan 0.000 0.492 37 G N -2.148 106.673 108.800 0.036 0.000 2.627 37 G HA2 0.125 4.084 3.960 -0.001 0.000 0.680 37 G HA3 0.125 4.084 3.960 -0.001 0.000 0.680 37 G C 0.373 175.465 174.900 0.321 0.000 1.341 37 G CA -0.181 44.982 45.100 0.106 0.000 0.835 37 G HN 0.804 nan 8.290 nan 0.000 0.643 38 V N 1.434 121.713 119.914 0.608 0.000 2.343 38 V HA -0.153 3.967 4.120 -0.001 0.000 0.247 38 V C 2.704 179.029 176.094 0.386 0.000 1.051 38 V CA 3.327 65.913 62.300 0.476 0.000 1.036 38 V CB -0.342 31.750 31.823 0.448 0.000 0.654 38 V HN 0.811 nan 8.190 nan 0.000 0.451 39 Q N -0.053 119.863 119.800 0.194 0.000 2.124 39 Q HA -0.224 4.115 4.340 -0.001 0.000 0.202 39 Q C 2.087 178.183 176.000 0.160 0.000 0.977 39 Q CA 2.232 58.079 55.803 0.072 0.000 0.850 39 Q CB -0.274 28.420 28.738 -0.074 0.000 0.901 39 Q HN 0.706 nan 8.270 nan 0.000 0.429 40 E N -0.070 120.232 120.200 0.171 0.000 2.150 40 E HA -0.110 4.240 4.350 -0.001 0.000 0.193 40 E C 1.776 178.490 176.600 0.190 0.000 0.985 40 E CA 1.119 57.605 56.400 0.144 0.000 0.814 40 E CB -0.275 29.499 29.700 0.122 0.000 0.752 40 E HN 0.408 nan 8.360 nan 0.000 0.466 41 A N -0.173 122.805 122.820 0.265 0.000 1.930 41 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 41 A C 1.644 179.440 177.584 0.353 0.000 1.175 41 A CA 1.134 53.338 52.037 0.278 0.000 0.627 41 A CB -0.840 18.324 19.000 0.274 0.000 0.815 41 A HN 0.350 nan 8.150 nan 0.000 0.443 42 W N -0.398 121.019 121.300 0.194 0.000 2.476 42 W HA 0.187 4.848 4.660 0.001 0.000 0.281 42 W C 2.592 179.048 176.519 -0.104 0.000 1.230 42 W CA 0.811 58.194 57.345 0.063 0.000 1.287 42 W CB -0.281 29.183 29.460 0.007 0.000 1.108 42 W HN 0.353 nan 8.180 nan 0.000 0.567 43 A N 0.505 123.428 122.820 0.172 0.000 2.125 43 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 43 A C 2.023 179.608 177.584 0.002 0.000 1.156 43 A CA 1.942 54.008 52.037 0.050 0.000 0.671 43 A CB -1.239 17.788 19.000 0.046 0.000 0.794 43 A HN 0.266 nan 8.150 nan 0.000 0.459 44 V N -2.220 117.719 119.914 0.041 0.000 2.594 44 V HA -0.189 3.930 4.120 -0.001 0.000 0.253 44 V C 2.018 178.051 176.094 -0.102 0.000 1.069 44 V CA 1.934 64.265 62.300 0.051 0.000 1.082 44 V CB -0.946 30.992 31.823 0.191 0.000 0.680 44 V HN 0.452 nan 8.190 nan 0.000 0.469 45 L N -0.297 120.753 121.223 -0.287 0.000 2.456 45 L HA -0.027 4.312 4.340 -0.001 0.000 0.224 45 L C 2.410 179.068 176.870 -0.353 0.000 1.148 45 L CA 1.233 55.738 54.840 -0.558 0.000 0.825 45 L CB -0.396 41.275 42.059 -0.646 0.000 0.937 45 L HN 0.441 nan 8.230 nan 0.000 0.450 46 Q N -0.618 119.064 119.800 -0.196 0.000 2.188 46 Q HA 0.140 4.479 4.340 -0.001 0.000 0.212 46 Q C -0.130 175.819 176.000 -0.084 0.000 0.846 46 Q CA -0.187 55.536 55.803 -0.132 0.000 0.989 46 Q CB 0.639 29.320 28.738 -0.096 0.000 1.114 46 Q HN 0.468 nan 8.270 nan 0.000 0.488 47 E N 0.293 120.450 120.200 -0.071 0.000 2.392 47 E HA 0.021 4.370 4.350 -0.001 0.000 0.256 47 E C 0.739 177.328 176.600 -0.019 0.000 1.145 47 E CA -0.095 56.293 56.400 -0.021 0.000 0.929 47 E CB 0.899 30.613 29.700 0.024 0.000 0.998 47 E HN -0.009 nan 8.360 nan 0.000 0.442 48 S N 2.092 117.791 115.700 -0.002 0.000 2.393 48 S HA -0.296 4.173 4.470 -0.001 0.000 0.235 48 S C 1.309 175.912 174.600 0.006 0.000 1.061 48 S CA 2.509 60.710 58.200 0.000 0.000 1.129 48 S CB -0.600 62.605 63.200 0.009 0.000 1.011 48 S HN 0.707 nan 8.310 nan 0.000 0.436 49 N N -0.049 118.668 118.700 0.028 0.000 2.370 49 N HA 0.107 4.847 4.740 -0.001 0.000 0.198 49 N C -0.404 175.138 175.510 0.053 0.000 1.156 49 N CA -0.211 52.865 53.050 0.043 0.000 0.839 49 N CB 0.144 38.667 38.487 0.061 0.000 0.989 49 N HN 0.198 nan 8.380 nan 0.000 0.468 50 V N 2.023 121.944 119.914 0.011 0.000 2.406 50 V HA 0.273 4.393 4.120 -0.001 0.000 0.272 50 V C -1.827 174.233 176.094 -0.057 0.000 1.043 50 V CA -1.607 60.669 62.300 -0.040 0.000 0.915 50 V CB 0.827 32.521 31.823 -0.215 0.000 0.988 50 V HN 0.112 nan 8.190 nan 0.000 0.466 51 P HA 0.090 nan 4.420 nan 0.000 0.269 51 P C 0.444 177.705 177.300 -0.065 0.000 1.217 51 P CA -0.166 62.927 63.100 -0.012 0.000 0.783 51 P CB 0.595 32.320 31.700 0.041 0.000 0.898 52 D N -0.047 120.310 120.400 -0.073 0.000 2.178 52 D HA -0.063 4.577 4.640 -0.001 0.000 0.201 52 D C 0.448 176.685 176.300 -0.105 0.000 0.980 52 D CA 1.470 55.399 54.000 -0.119 0.000 0.842 52 D CB -0.059 40.639 40.800 -0.171 0.000 0.948 52 D HN 0.078 nan 8.370 nan 0.000 0.472 53 L N 0.849 122.042 121.223 -0.049 0.000 2.404 53 L HA 0.322 4.661 4.340 -0.001 0.000 0.272 53 L C -0.690 176.273 176.870 0.156 0.000 0.980 53 L CA -0.920 53.938 54.840 0.030 0.000 0.836 53 L CB 1.774 43.824 42.059 -0.015 0.000 1.238 53 L HN -0.171 nan 8.230 nan 0.000 0.408 54 V N 1.717 121.759 119.914 0.213 0.000 3.113 54 V HA 0.690 4.809 4.120 -0.001 0.000 0.316 54 V C -1.299 175.044 176.094 0.414 0.000 1.125 54 V CA -0.778 61.688 62.300 0.275 0.000 1.026 54 V CB 2.104 33.989 31.823 0.103 0.000 1.080 54 V HN 0.916 nan 8.190 nan 0.000 0.444 55 W N 1.988 123.317 121.300 0.049 0.000 2.532 55 W HA 0.647 5.305 4.660 -0.003 0.000 0.321 55 W C -0.961 175.435 176.519 -0.204 0.000 1.037 55 W CA -0.258 56.937 57.345 -0.250 0.000 1.220 55 W CB 1.865 30.933 29.460 -0.653 0.000 1.361 55 W HN 0.869 nan 8.180 nan 0.000 0.468 56 T N 5.264 119.353 114.554 -0.774 0.000 2.824 56 T HA 0.380 4.730 4.350 -0.001 0.000 0.280 56 T C 0.943 175.214 174.700 -0.715 0.000 0.995 56 T CA -0.400 61.381 62.100 -0.531 0.000 1.009 56 T CB 1.106 69.698 68.868 -0.461 0.000 0.955 56 T HN 0.624 nan 8.240 nan 0.000 0.452 57 R N 2.015 122.367 120.500 -0.246 0.000 2.310 57 R HA 0.204 4.544 4.340 -0.001 0.000 0.202 57 R C 0.506 176.734 176.300 -0.120 0.000 0.933 57 R CA -0.219 55.827 56.100 -0.089 0.000 1.054 57 R CB -0.272 30.057 30.300 0.048 0.000 0.985 57 R HN 0.546 nan 8.270 nan 0.000 0.489 58 C N 1.208 120.401 119.300 -0.178 0.000 2.595 58 C HA 0.111 4.571 4.460 -0.001 0.000 0.384 58 C C 0.873 175.843 174.990 -0.033 0.000 1.289 58 C CA -0.509 58.452 59.018 -0.095 0.000 2.372 58 C CB 0.102 27.782 27.740 -0.099 0.000 2.593 58 C HN 0.669 nan 8.230 nan 0.000 0.639 59 N N 0.615 119.337 118.700 0.036 0.000 2.716 59 N HA -0.146 4.593 4.740 -0.001 0.000 0.250 59 N C 0.748 176.309 175.510 0.084 0.000 1.033 59 N CA 0.956 54.064 53.050 0.095 0.000 0.727 59 N CB -1.144 37.459 38.487 0.193 0.000 0.950 59 N HN 1.363 nan 8.380 nan 0.000 0.541 60 G N -1.968 106.858 108.800 0.044 0.000 2.241 60 G HA2 0.088 4.047 3.960 -0.001 0.000 0.244 60 G HA3 0.088 4.047 3.960 -0.001 0.000 0.244 60 G C 0.549 175.474 174.900 0.042 0.000 0.998 60 G CA 0.324 45.455 45.100 0.052 0.000 0.621 60 G HN 1.640 nan 8.290 nan 0.000 0.519 61 G N -0.691 108.062 108.800 -0.078 0.000 3.338 61 G HA2 0.577 4.536 3.960 -0.001 0.000 0.686 61 G HA3 0.577 4.536 3.960 -0.001 0.000 0.686 61 G C -0.560 173.871 174.900 -0.781 0.000 1.053 61 G CA 0.624 45.504 45.100 -0.368 0.000 0.852 61 G HN 2.857 nan 8.290 nan 0.000 0.545 62 H N -1.475 116.602 119.070 -1.655 0.000 3.024 62 H HA 0.642 5.199 4.556 0.000 0.000 0.324 62 H C -0.505 174.154 175.328 -1.115 0.000 1.347 62 H CA -1.604 53.681 56.048 -1.271 0.000 1.182 62 H CB 0.104 29.596 29.762 -0.449 0.000 1.889 62 H HN 0.653 nan 8.280 nan 0.000 0.528 63 W N 1.202 122.377 121.300 -0.208 0.000 2.129 63 W HA 0.594 5.253 4.660 -0.002 0.000 0.349 63 W C -0.167 176.396 176.519 0.075 0.000 1.279 63 W CA -0.514 56.861 57.345 0.049 0.000 1.306 63 W CB 0.736 30.342 29.460 0.243 0.000 1.140 63 W HN 0.456 nan 8.180 nan 0.000 0.613 64 I N 2.182 122.950 120.570 0.329 0.000 2.571 64 I HA 0.290 4.459 4.170 -0.001 0.000 0.286 64 I C -0.468 175.697 176.117 0.081 0.000 1.134 64 I CA -1.045 60.349 61.300 0.156 0.000 1.052 64 I CB 1.284 39.299 38.000 0.026 0.000 1.237 64 I HN 0.440 nan 8.210 nan 0.000 0.435 65 A N 3.316 126.151 122.820 0.025 0.000 2.362 65 A HA 0.518 4.837 4.320 -0.001 0.000 0.276 65 A C 0.966 178.505 177.584 -0.075 0.000 1.153 65 A CA -0.052 51.964 52.037 -0.035 0.000 0.813 65 A CB 0.266 19.221 19.000 -0.075 0.000 1.081 65 A HN 0.842 nan 8.150 nan 0.000 0.507 66 T N -0.241 114.246 114.554 -0.112 0.000 3.040 66 T HA 0.240 4.589 4.350 -0.001 0.000 0.250 66 T C 0.602 175.227 174.700 -0.125 0.000 1.058 66 T CA -0.092 61.922 62.100 -0.142 0.000 0.988 66 T CB 0.068 68.813 68.868 -0.205 0.000 0.993 66 T HN 0.515 nan 8.240 nan 0.000 0.519 67 R N 0.303 120.728 120.500 -0.124 0.000 2.740 67 R HA 0.609 4.948 4.340 -0.001 0.000 0.282 67 R C 1.514 177.750 176.300 -0.106 0.000 0.969 67 R CA -0.390 55.640 56.100 -0.116 0.000 0.918 67 R CB 1.064 31.286 30.300 -0.130 0.000 1.175 67 R HN 0.208 nan 8.270 nan 0.000 0.464 68 G N 0.867 109.613 108.800 -0.091 0.000 2.442 68 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.219 68 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.219 68 G C 1.067 175.910 174.900 -0.094 0.000 1.141 68 G CA 0.658 45.707 45.100 -0.086 0.000 0.763 68 G HN 0.621 nan 8.290 nan 0.000 0.554 69 Q N -0.674 119.070 119.800 -0.093 0.000 2.061 69 Q HA -0.100 4.239 4.340 -0.001 0.000 0.204 69 Q C 2.512 178.466 176.000 -0.075 0.000 0.984 69 Q CA 1.170 56.927 55.803 -0.077 0.000 0.846 69 Q CB -0.145 28.547 28.738 -0.075 0.000 0.902 69 Q HN 0.415 nan 8.270 nan 0.000 0.421 70 L N 0.237 121.369 121.223 -0.152 0.000 2.072 70 L HA -0.136 4.203 4.340 -0.001 0.000 0.205 70 L C 2.197 179.051 176.870 -0.027 0.000 1.079 70 L CA 1.268 56.036 54.840 -0.121 0.000 0.752 70 L CB -0.446 41.464 42.059 -0.249 0.000 0.906 70 L HN 0.275 nan 8.230 nan 0.000 0.436 71 I N -0.854 119.663 120.570 -0.088 0.000 2.208 71 I HA -0.336 3.833 4.170 -0.001 0.000 0.245 71 I C 2.637 178.736 176.117 -0.029 0.000 1.097 71 I CA 1.287 62.522 61.300 -0.109 0.000 1.363 71 I CB -0.266 37.714 38.000 -0.033 0.000 1.051 71 I HN 0.220 nan 8.210 nan 0.000 0.413 72 R N 0.385 120.856 120.500 -0.050 0.000 2.066 72 R HA -0.196 4.143 4.340 -0.001 0.000 0.232 72 R C 2.268 178.650 176.300 0.135 0.000 1.131 72 R CA 1.550 57.571 56.100 -0.132 0.000 0.955 72 R CB -0.376 29.694 30.300 -0.383 0.000 0.851 72 R HN 0.384 nan 8.270 nan 0.000 0.432 73 E N 0.718 120.997 120.200 0.132 0.000 2.085 73 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 73 E C 1.910 178.626 176.600 0.194 0.000 0.994 73 E CA 1.386 57.936 56.400 0.249 0.000 0.801 73 E CB -0.042 29.886 29.700 0.380 0.000 0.743 73 E HN 0.387 nan 8.360 nan 0.000 0.453 74 A N -0.052 122.726 122.820 -0.070 0.000 1.898 74 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 74 A C 1.825 179.259 177.584 -0.249 0.000 1.181 74 A CA 1.222 52.882 52.037 -0.629 0.000 0.620 74 A CB -0.800 17.400 19.000 -1.332 0.000 0.819 74 A HN 0.416 nan 8.150 nan 0.000 0.442 75 Y N 0.409 120.718 120.300 0.016 0.000 2.497 75 Y HA -0.068 4.482 4.550 -0.001 0.000 0.292 75 Y C 2.283 178.322 175.900 0.232 0.000 1.137 75 Y CA 1.237 59.431 58.100 0.156 0.000 1.285 75 Y CB -0.201 38.392 38.460 0.221 0.000 0.991 75 Y HN 0.487 nan 8.280 nan 0.000 0.556 76 E N -0.913 119.512 120.200 0.375 0.000 2.190 76 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 76 E C 0.321 177.052 176.600 0.218 0.000 0.978 76 E CA 0.547 57.118 56.400 0.286 0.000 0.839 76 E CB 0.143 30.001 29.700 0.263 0.000 0.787 76 E HN 0.122 nan 8.360 nan 0.000 0.473 77 D N 0.289 120.819 120.400 0.216 0.000 2.563 77 D HA -0.020 4.619 4.640 -0.001 0.000 0.222 77 D C 0.410 176.788 176.300 0.130 0.000 1.145 77 D CA -0.385 53.678 54.000 0.105 0.000 1.001 77 D CB -0.132 40.823 40.800 0.258 0.000 1.049 77 D HN 0.169 nan 8.370 nan 0.000 0.515 78 Y N 0.931 121.320 120.300 0.149 0.000 2.509 78 Y HA 0.140 4.689 4.550 -0.001 0.000 0.293 78 Y C 1.835 177.744 175.900 0.014 0.000 1.133 78 Y CA 0.260 58.439 58.100 0.132 0.000 1.283 78 Y CB -0.357 38.183 38.460 0.132 0.000 1.001 78 Y HN 0.068 nan 8.280 nan 0.000 0.555 79 R N -0.228 120.039 120.500 -0.389 0.000 2.115 79 R HA -0.099 4.240 4.340 -0.001 0.000 0.230 79 R C 1.335 177.381 176.300 -0.424 0.000 1.111 79 R CA 1.972 57.847 56.100 -0.375 0.000 0.976 79 R CB -0.370 29.580 30.300 -0.583 0.000 0.870 79 R HN 0.595 nan 8.270 nan 0.000 0.445 80 H N -2.194 116.654 119.070 -0.370 0.000 2.476 80 H HA 0.113 4.669 4.556 -0.001 0.000 0.292 80 H C -0.218 174.719 175.328 -0.651 0.000 1.019 80 H CA 0.122 55.782 56.048 -0.647 0.000 1.330 80 H CB 0.501 29.553 29.762 -1.183 0.000 1.451 80 H HN -0.043 nan 8.280 nan 0.000 0.535 81 F N 1.342 121.297 119.950 0.008 0.000 2.300 81 F HA 0.270 4.796 4.527 -0.001 0.000 0.364 81 F C 0.290 176.137 175.800 0.077 0.000 1.090 81 F CA -0.665 57.341 58.000 0.011 0.000 1.200 81 F CB 1.055 40.017 39.000 -0.062 0.000 1.493 81 F HN -0.087 nan 8.300 nan 0.000 0.518 82 S N 0.963 116.771 115.700 0.181 0.000 2.565 82 S HA 0.183 4.653 4.470 -0.001 0.000 0.276 82 S C 1.131 175.818 174.600 0.145 0.000 1.326 82 S CA -0.293 58.008 58.200 0.168 0.000 1.045 82 S CB 0.743 64.007 63.200 0.107 0.000 0.918 82 S HN 0.621 nan 8.310 nan 0.000 0.505 83 S N 2.664 118.442 115.700 0.130 0.000 2.634 83 S HA 0.116 4.585 4.470 -0.001 0.000 0.221 83 S C 1.199 175.805 174.600 0.009 0.000 0.952 83 S CA 0.226 58.445 58.200 0.031 0.000 0.930 83 S CB -0.181 62.964 63.200 -0.093 0.000 0.780 83 S HN 0.866 nan 8.310 nan 0.000 0.498 84 E N 0.289 120.519 120.200 0.050 0.000 2.110 84 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 84 E C 0.194 176.802 176.600 0.013 0.000 0.988 84 E CA 1.026 57.454 56.400 0.046 0.000 0.804 84 E CB 0.034 29.766 29.700 0.053 0.000 0.745 84 E HN 0.586 nan 8.360 nan 0.000 0.458 85 C N 1.893 121.189 119.300 -0.006 0.000 3.003 85 C HA 0.430 4.889 4.460 -0.001 0.000 0.241 85 C C -1.866 173.083 174.990 -0.069 0.000 1.224 85 C CA -1.643 57.352 59.018 -0.038 0.000 1.560 85 C CB 0.769 28.515 27.740 0.010 0.000 1.768 85 C HN 0.314 nan 8.230 nan 0.000 0.440 86 P HA 0.101 nan 4.420 nan 0.000 0.240 86 P C 0.026 177.367 177.300 0.069 0.000 1.190 86 P CA 0.553 63.574 63.100 -0.133 0.000 0.781 86 P CB 0.274 31.779 31.700 -0.325 0.000 0.931 87 F N 0.412 120.135 119.950 -0.378 0.000 2.492 87 F HA 0.395 4.922 4.527 -0.000 0.000 0.327 87 F C 0.878 176.560 175.800 -0.197 0.000 1.079 87 F CA -2.093 55.731 58.000 -0.294 0.000 0.967 87 F CB 0.978 39.737 39.000 -0.402 0.000 1.169 87 F HN -0.286 nan 8.300 nan 0.000 0.472 88 I N 4.836 125.378 120.570 -0.048 0.000 2.412 88 I HA 0.316 4.486 4.170 -0.001 0.000 0.296 88 I C -2.066 174.119 176.117 0.113 0.000 0.987 88 I CA -2.631 58.630 61.300 -0.065 0.000 1.180 88 I CB 1.458 39.280 38.000 -0.297 0.000 1.340 88 I HN 0.297 nan 8.210 nan 0.000 0.455 89 P HA 0.227 nan 4.420 nan 0.000 0.274 89 P C 0.686 178.005 177.300 0.032 0.000 1.256 89 P CA -0.504 62.630 63.100 0.058 0.000 0.795 89 P CB 1.233 32.970 31.700 0.062 0.000 1.038 90 R N 0.491 121.012 120.500 0.034 0.000 2.103 90 R HA -0.219 4.120 4.340 -0.001 0.000 0.242 90 R C 2.142 178.458 176.300 0.026 0.000 1.142 90 R CA 2.048 58.168 56.100 0.034 0.000 0.960 90 R CB -0.357 29.975 30.300 0.054 0.000 0.858 90 R HN 0.537 nan 8.270 nan 0.000 0.439 91 E N -0.653 119.568 120.200 0.035 0.000 2.110 91 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 91 E C 1.757 178.380 176.600 0.038 0.000 0.988 91 E CA 1.209 57.634 56.400 0.042 0.000 0.804 91 E CB -0.056 29.674 29.700 0.051 0.000 0.745 91 E HN 0.514 nan 8.360 nan 0.000 0.458 92 A N 0.451 123.278 122.820 0.011 0.000 1.897 92 A HA -0.049 4.270 4.320 -0.001 0.000 0.215 92 A C 2.393 179.795 177.584 -0.303 0.000 1.181 92 A CA 1.502 53.466 52.037 -0.121 0.000 0.620 92 A CB -1.044 17.892 19.000 -0.105 0.000 0.821 92 A HN 0.423 nan 8.150 nan 0.000 0.443 93 G N -0.275 108.443 108.800 -0.136 0.000 2.442 93 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.219 93 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.219 93 G C 1.405 176.262 174.900 -0.072 0.000 1.141 93 G CA 1.032 46.057 45.100 -0.125 0.000 0.763 93 G HN 0.668 nan 8.290 nan 0.000 0.554 94 E N 0.368 120.556 120.200 -0.021 0.000 2.152 94 E HA 0.083 4.433 4.350 -0.001 0.000 0.192 94 E C 2.735 179.354 176.600 0.031 0.000 0.983 94 E CA 0.583 56.992 56.400 0.015 0.000 0.818 94 E CB -0.058 29.660 29.700 0.029 0.000 0.758 94 E HN 0.436 nan 8.360 nan 0.000 0.467 95 A N 0.748 123.596 122.820 0.048 0.000 2.123 95 A HA -0.081 4.239 4.320 -0.001 0.000 0.214 95 A C 0.700 178.354 177.584 0.117 0.000 1.152 95 A CA -0.041 52.061 52.037 0.108 0.000 0.728 95 A CB -0.298 18.831 19.000 0.215 0.000 0.814 95 A HN 0.275 nan 8.150 nan 0.000 0.464 96 Y N 2.867 123.075 120.300 -0.154 0.000 2.730 96 Y HA 0.209 4.759 4.550 -0.001 0.000 0.357 96 Y C 0.192 175.955 175.900 -0.230 0.000 1.167 96 Y CA -0.693 57.216 58.100 -0.318 0.000 1.579 96 Y CB 0.218 38.262 38.460 -0.694 0.000 1.262 96 Y HN 0.422 nan 8.280 nan 0.000 0.510 97 D N 4.189 124.401 120.400 -0.313 0.000 2.623 97 D HA 0.024 4.664 4.640 -0.001 0.000 0.252 97 D C -0.455 175.785 176.300 -0.100 0.000 1.294 97 D CA -0.379 53.557 54.000 -0.106 0.000 0.824 97 D CB -0.769 40.014 40.800 -0.029 0.000 1.070 97 D HN 0.146 nan 8.370 nan 0.000 0.487 98 F N 1.153 120.912 119.950 -0.318 0.000 2.595 98 F HA 0.228 4.754 4.527 -0.001 0.000 0.359 98 F C 1.220 176.982 175.800 -0.062 0.000 1.147 98 F CA -0.406 57.465 58.000 -0.215 0.000 1.341 98 F CB 0.420 39.161 39.000 -0.432 0.000 1.104 98 F HN -0.079 nan 8.300 nan 0.000 0.603 99 I N 4.947 125.616 120.570 0.165 0.000 2.474 99 I HA 0.233 4.403 4.170 -0.001 0.000 0.294 99 I C -1.670 174.507 176.117 0.101 0.000 1.005 99 I CA -1.752 59.567 61.300 0.031 0.000 1.113 99 I CB 2.623 40.502 38.000 -0.201 0.000 1.289 99 I HN 0.367 nan 8.210 nan 0.000 0.436 100 P HA 0.080 nan 4.420 nan 0.000 0.261 100 P C 0.956 178.432 177.300 0.292 0.000 1.268 100 P CA 0.254 63.460 63.100 0.176 0.000 0.833 100 P CB 0.284 32.110 31.700 0.210 0.000 1.231 101 T N 0.602 115.335 114.554 0.298 0.000 2.759 101 T HA -0.124 4.225 4.350 -0.001 0.000 0.269 101 T C 1.843 176.631 174.700 0.146 0.000 1.042 101 T CA 2.236 64.479 62.100 0.239 0.000 1.140 101 T CB -0.684 68.369 68.868 0.308 0.000 0.864 101 T HN 0.325 nan 8.240 nan 0.000 0.455 102 S N 0.168 116.036 115.700 0.279 0.000 2.603 102 S HA 0.250 4.719 4.470 -0.001 0.000 0.220 102 S C 0.528 175.208 174.600 0.133 0.000 0.967 102 S CA -0.211 58.109 58.200 0.200 0.000 0.920 102 S CB -0.585 62.770 63.200 0.259 0.000 0.773 102 S HN 0.373 nan 8.310 nan 0.000 0.529 103 M N 1.891 121.596 119.600 0.175 0.000 2.508 103 M HA 0.503 4.983 4.480 -0.001 0.000 0.327 103 M C -0.895 175.530 176.300 0.209 0.000 1.160 103 M CA -0.658 54.732 55.300 0.149 0.000 0.980 103 M CB 1.444 34.107 32.600 0.106 0.000 1.693 103 M HN 0.023 nan 8.290 nan 0.000 0.452 104 D N 1.713 122.182 120.400 0.115 0.000 2.326 104 D HA 0.497 5.137 4.640 -0.001 0.000 0.248 104 D C -2.501 173.723 176.300 -0.127 0.000 1.001 104 D CA -1.285 52.736 54.000 0.034 0.000 0.961 104 D CB 1.340 42.184 40.800 0.074 0.000 1.183 104 D HN 0.154 nan 8.370 nan 0.000 0.502 105 P HA 0.109 nan 4.420 nan 0.000 0.272 105 P C -1.722 175.461 177.300 -0.194 0.000 1.223 105 P CA -0.839 62.035 63.100 -0.376 0.000 0.784 105 P CB 0.426 31.707 31.700 -0.699 0.000 0.923 106 P HA -0.035 nan 4.420 nan 0.000 0.230 106 P C 0.770 178.061 177.300 -0.016 0.000 1.168 106 P CA 1.059 64.129 63.100 -0.050 0.000 0.793 106 P CB 0.313 32.008 31.700 -0.007 0.000 0.851 107 E N 0.767 120.979 120.200 0.020 0.000 2.130 107 E HA -0.223 4.126 4.350 -0.001 0.000 0.196 107 E C 2.324 179.017 176.600 0.156 0.000 0.998 107 E CA 1.266 57.720 56.400 0.091 0.000 0.806 107 E CB -0.798 28.960 29.700 0.097 0.000 0.738 107 E HN 0.375 nan 8.360 nan 0.000 0.459 108 Q N 0.813 120.664 119.800 0.084 0.000 2.124 108 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 108 Q C 1.944 178.006 176.000 0.104 0.000 0.977 108 Q CA 1.234 57.103 55.803 0.111 0.000 0.850 108 Q CB 0.027 28.753 28.738 -0.020 0.000 0.901 108 Q HN 0.240 nan 8.270 nan 0.000 0.429 109 R N -0.029 120.476 120.500 0.008 0.000 2.113 109 R HA -0.193 4.147 4.340 -0.001 0.000 0.244 109 R C 2.385 178.668 176.300 -0.028 0.000 1.142 109 R CA 1.708 57.793 56.100 -0.026 0.000 0.953 109 R CB -0.418 29.850 30.300 -0.053 0.000 0.860 109 R HN 0.418 nan 8.270 nan 0.000 0.438 110 Q N -0.153 119.605 119.800 -0.070 0.000 2.084 110 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 110 Q C 2.107 177.954 176.000 -0.254 0.000 0.978 110 Q CA 1.530 57.207 55.803 -0.210 0.000 0.844 110 Q CB -0.165 28.359 28.738 -0.357 0.000 0.898 110 Q HN 0.339 nan 8.270 nan 0.000 0.426 111 F N 0.331 120.278 119.950 -0.004 0.000 2.259 111 F HA -0.103 4.423 4.527 -0.001 0.000 0.298 111 F C 2.531 178.336 175.800 0.008 0.000 1.088 111 F CA 0.883 58.888 58.000 0.009 0.000 1.358 111 F CB -0.238 38.778 39.000 0.026 0.000 1.040 111 F HN 0.021 nan 8.300 nan 0.000 0.505 112 R N 1.338 121.933 120.500 0.158 0.000 2.120 112 R HA -0.061 4.278 4.340 -0.001 0.000 0.234 112 R C 2.034 178.355 176.300 0.036 0.000 1.123 112 R CA 1.494 57.643 56.100 0.081 0.000 0.975 112 R CB -0.945 29.367 30.300 0.019 0.000 0.866 112 R HN 0.173 nan 8.270 nan 0.000 0.446 113 A N 0.511 123.333 122.820 0.004 0.000 1.902 113 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 113 A C 2.037 179.617 177.584 -0.006 0.000 1.181 113 A CA 1.441 53.468 52.037 -0.016 0.000 0.623 113 A CB -0.647 18.326 19.000 -0.044 0.000 0.818 113 A HN 0.369 nan 8.150 nan 0.000 0.443 114 L N -0.395 120.828 121.223 0.000 0.000 2.056 114 L HA 0.021 4.360 4.340 -0.001 0.000 0.207 114 L C 2.686 179.579 176.870 0.038 0.000 1.078 114 L CA 1.999 56.846 54.840 0.012 0.000 0.749 114 L CB -0.761 41.309 42.059 0.018 0.000 0.901 114 L HN 0.333 nan 8.230 nan 0.000 0.433 115 A N -0.431 122.427 122.820 0.064 0.000 1.902 115 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 115 A C 2.186 179.797 177.584 0.046 0.000 1.181 115 A CA 1.881 53.958 52.037 0.067 0.000 0.623 115 A CB -0.995 18.056 19.000 0.084 0.000 0.818 115 A HN 0.606 nan 8.150 nan 0.000 0.443 116 N N -0.465 118.255 118.700 0.034 0.000 2.244 116 N HA -0.194 4.545 4.740 -0.001 0.000 0.183 116 N C 1.858 177.378 175.510 0.016 0.000 1.016 116 N CA 1.648 54.712 53.050 0.024 0.000 0.866 116 N CB -0.321 38.174 38.487 0.014 0.000 0.980 116 N HN 0.634 nan 8.380 nan 0.000 0.430 117 Q N -0.158 119.648 119.800 0.010 0.000 2.170 117 Q HA -0.094 4.245 4.340 -0.001 0.000 0.203 117 Q C 1.557 177.558 176.000 0.002 0.000 0.976 117 Q CA 1.641 57.444 55.803 0.000 0.000 0.858 117 Q CB 0.132 28.867 28.738 -0.006 0.000 0.907 117 Q HN 0.467 nan 8.270 nan 0.000 0.433 118 V N -2.176 117.745 119.914 0.012 0.000 3.506 118 V HA 0.050 4.170 4.120 -0.001 0.000 0.263 118 V C 1.500 177.604 176.094 0.016 0.000 1.203 118 V CA 0.736 63.040 62.300 0.008 0.000 1.133 118 V CB 0.530 32.360 31.823 0.011 0.000 0.802 118 V HN 0.307 nan 8.190 nan 0.000 0.459 119 V N -2.747 117.185 119.914 0.030 0.000 3.398 119 V HA 0.681 4.801 4.120 -0.001 0.000 0.298 119 V C 1.124 177.241 176.094 0.039 0.000 1.496 119 V CA 0.303 62.628 62.300 0.042 0.000 1.044 119 V CB -0.540 31.321 31.823 0.064 0.000 0.880 119 V HN 0.426 nan 8.190 nan 0.000 0.443 120 G N -0.090 108.730 108.800 0.033 0.000 2.631 120 G HA2 0.288 4.248 3.960 -0.001 0.000 0.271 120 G HA3 0.288 4.248 3.960 -0.001 0.000 0.271 120 G C 0.535 175.447 174.900 0.021 0.000 1.302 120 G CA 0.221 45.346 45.100 0.043 0.000 1.002 120 G HN 0.178 nan 8.290 nan 0.000 0.519 121 M N 1.252 120.840 119.600 -0.021 0.000 2.106 121 M HA -0.040 4.439 4.480 -0.001 0.000 0.259 121 M C -0.041 176.233 176.300 -0.043 0.000 1.068 121 M CA 1.708 56.968 55.300 -0.066 0.000 1.100 121 M CB -0.843 31.639 32.600 -0.196 0.000 1.351 121 M HN 0.364 nan 8.290 nan 0.000 0.404 122 P HA -0.110 nan 4.420 nan 0.000 0.218 122 P C 1.640 178.927 177.300 -0.021 0.000 1.148 122 P CA 1.331 64.413 63.100 -0.031 0.000 0.822 122 P CB -0.208 31.474 31.700 -0.030 0.000 0.784 123 V N -0.112 119.793 119.914 -0.015 0.000 2.453 123 V HA -0.144 3.975 4.120 -0.001 0.000 0.247 123 V C 2.796 178.884 176.094 -0.009 0.000 1.048 123 V CA 1.333 63.625 62.300 -0.014 0.000 1.049 123 V CB -1.034 30.782 31.823 -0.011 0.000 0.672 123 V HN -0.061 nan 8.190 nan 0.000 0.457 124 V N 0.277 120.190 119.914 -0.000 0.000 2.343 124 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 124 V C 2.308 178.406 176.094 0.006 0.000 1.051 124 V CA 2.156 64.462 62.300 0.009 0.000 1.036 124 V CB -0.690 31.147 31.823 0.024 0.000 0.654 124 V HN 0.546 nan 8.190 nan 0.000 0.451 125 D N 0.170 120.568 120.400 -0.003 0.000 2.117 125 D HA -0.201 4.438 4.640 -0.001 0.000 0.197 125 D C 2.185 178.484 176.300 -0.001 0.000 0.987 125 D CA 1.689 55.688 54.000 -0.002 0.000 0.829 125 D CB -0.274 40.519 40.800 -0.012 0.000 0.961 125 D HN 0.538 nan 8.370 nan 0.000 0.460 126 K N 0.815 121.211 120.400 -0.007 0.000 2.147 126 K HA -0.101 4.218 4.320 -0.001 0.000 0.205 126 K C 1.707 178.304 176.600 -0.005 0.000 1.049 126 K CA 0.898 57.180 56.287 -0.008 0.000 0.936 126 K CB -0.114 32.377 32.500 -0.015 0.000 0.722 126 K HN 0.155 nan 8.250 nan 0.000 0.446 127 L N 0.898 122.119 121.223 -0.003 0.000 2.628 127 L HA 0.121 4.461 4.340 -0.001 0.000 0.229 127 L C 2.069 178.951 176.870 0.019 0.000 1.137 127 L CA -0.096 54.744 54.840 -0.000 0.000 0.909 127 L CB -0.082 41.969 42.059 -0.012 0.000 1.137 127 L HN 0.330 nan 8.230 nan 0.000 0.470 128 E N 1.437 121.651 120.200 0.024 0.000 2.065 128 E HA -0.293 4.057 4.350 -0.001 0.000 0.201 128 E C 1.583 178.213 176.600 0.051 0.000 1.016 128 E CA 2.103 58.527 56.400 0.040 0.000 0.818 128 E CB 0.044 29.763 29.700 0.032 0.000 0.749 128 E HN 0.613 nan 8.360 nan 0.000 0.453 129 N N -0.595 118.129 118.700 0.039 0.000 2.188 129 N HA -0.113 4.627 4.740 -0.001 0.000 0.184 129 N C 1.968 177.509 175.510 0.053 0.000 1.018 129 N CA 0.365 53.441 53.050 0.043 0.000 0.858 129 N CB 0.046 38.551 38.487 0.029 0.000 0.989 129 N HN 0.047 nan 8.380 nan 0.000 0.426 130 R N 1.233 121.759 120.500 0.043 0.000 2.073 130 R HA -0.023 4.317 4.340 -0.001 0.000 0.234 130 R C 2.169 178.520 176.300 0.085 0.000 1.134 130 R CA 0.797 56.925 56.100 0.046 0.000 0.952 130 R CB -0.886 29.424 30.300 0.018 0.000 0.850 130 R HN 0.355 nan 8.270 nan 0.000 0.433 131 I N 0.812 121.437 120.570 0.091 0.000 2.179 131 I HA -0.314 3.855 4.170 -0.001 0.000 0.242 131 I C 2.659 178.944 176.117 0.280 0.000 1.088 131 I CA 1.390 62.792 61.300 0.170 0.000 1.357 131 I CB -0.342 37.736 38.000 0.131 0.000 1.051 131 I HN 0.116 nan 8.210 nan 0.000 0.409 132 Q N 1.435 121.341 119.800 0.178 0.000 2.061 132 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 132 Q C 1.941 178.016 176.000 0.126 0.000 0.984 132 Q CA 1.929 57.819 55.803 0.146 0.000 0.846 132 Q CB -0.140 28.655 28.738 0.095 0.000 0.902 132 Q HN 0.471 nan 8.270 nan 0.000 0.421 133 E N -0.400 119.864 120.200 0.106 0.000 2.051 133 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 133 E C 1.897 178.560 176.600 0.105 0.000 0.991 133 E CA 1.165 57.615 56.400 0.084 0.000 0.799 133 E CB -0.267 29.472 29.700 0.064 0.000 0.748 133 E HN 0.280 nan 8.360 nan 0.000 0.449 134 L N 1.015 122.333 121.223 0.157 0.000 2.046 134 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 134 L C 2.174 179.153 176.870 0.181 0.000 1.077 134 L CA 2.027 56.980 54.840 0.189 0.000 0.747 134 L CB -0.754 41.457 42.059 0.253 0.000 0.896 134 L HN 0.068 nan 8.230 nan 0.000 0.432 135 A N -1.190 121.730 122.820 0.168 0.000 1.851 135 A HA -0.261 4.059 4.320 -0.001 0.000 0.216 135 A C 2.408 180.010 177.584 0.030 0.000 1.195 135 A CA 1.997 53.970 52.037 -0.106 0.000 0.622 135 A CB -1.525 17.320 19.000 -0.260 0.000 0.831 135 A HN 0.621 nan 8.150 nan 0.000 0.444 136 C N -1.024 118.295 119.300 0.031 0.000 2.413 136 C HA -0.071 4.388 4.460 -0.001 0.000 0.276 136 C C 3.318 178.316 174.990 0.014 0.000 1.248 136 C CA 1.391 60.414 59.018 0.008 0.000 1.742 136 C CB -1.270 26.477 27.740 0.012 0.000 2.017 136 C HN 0.704 nan 8.230 nan 0.000 0.481 137 S N 0.198 115.922 115.700 0.040 0.000 2.356 137 S HA -0.130 4.340 4.470 -0.001 0.000 0.223 137 S C 1.770 176.400 174.600 0.050 0.000 1.032 137 S CA 1.268 59.492 58.200 0.040 0.000 1.005 137 S CB -0.311 62.919 63.200 0.051 0.000 0.867 137 S HN 0.427 nan 8.310 nan 0.000 0.449 138 L N 1.661 122.934 121.223 0.083 0.000 2.027 138 L HA 0.120 4.459 4.340 -0.001 0.000 0.206 138 L C 2.168 179.112 176.870 0.124 0.000 1.074 138 L CA 1.624 56.539 54.840 0.125 0.000 0.745 138 L CB -0.733 41.423 42.059 0.162 0.000 0.898 138 L HN 0.417 nan 8.230 nan 0.000 0.433 139 I N -0.929 119.689 120.570 0.080 0.000 2.179 139 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 139 I C 2.414 178.431 176.117 -0.168 0.000 1.088 139 I CA 1.260 62.480 61.300 -0.133 0.000 1.357 139 I CB -0.340 37.504 38.000 -0.261 0.000 1.051 139 I HN 0.275 nan 8.210 nan 0.000 0.409 140 E N 0.875 121.018 120.200 -0.094 0.000 2.153 140 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 140 E C 2.197 178.783 176.600 -0.024 0.000 0.988 140 E CA 1.691 58.048 56.400 -0.072 0.000 0.811 140 E CB -0.200 29.476 29.700 -0.040 0.000 0.746 140 E HN 0.270 nan 8.360 nan 0.000 0.466 141 S N -1.090 114.614 115.700 0.008 0.000 2.406 141 S HA 0.004 4.474 4.470 -0.001 0.000 0.228 141 S C 1.768 176.407 174.600 0.065 0.000 1.020 141 S CA 0.860 59.083 58.200 0.037 0.000 0.965 141 S CB -0.150 63.080 63.200 0.051 0.000 0.798 141 S HN 0.365 nan 8.310 nan 0.000 0.488 142 L N 0.700 121.968 121.223 0.076 0.000 2.209 142 L HA 0.146 4.485 4.340 -0.001 0.000 0.207 142 L C 2.684 179.713 176.870 0.265 0.000 1.094 142 L CA 0.658 55.602 54.840 0.173 0.000 0.790 142 L CB -0.530 41.660 42.059 0.217 0.000 0.932 142 L HN 0.284 nan 8.230 nan 0.000 0.447 143 R N 1.097 121.646 120.500 0.081 0.000 2.162 143 R HA -0.219 4.120 4.340 -0.001 0.000 0.245 143 R C -0.536 175.953 176.300 0.315 0.000 1.129 143 R CA 2.617 58.776 56.100 0.098 0.000 0.940 143 R CB -1.368 28.878 30.300 -0.089 0.000 0.875 143 R HN 0.236 nan 8.270 nan 0.000 0.437 144 P HA -0.119 nan 4.420 nan 0.000 0.226 144 P C 0.442 177.787 177.300 0.075 0.000 1.153 144 P CA 1.133 64.302 63.100 0.116 0.000 0.777 144 P CB -0.000 31.735 31.700 0.058 0.000 0.794 145 Q N -0.432 119.416 119.800 0.080 0.000 2.224 145 Q HA 0.006 4.345 4.340 -0.001 0.000 0.203 145 Q C 1.954 177.768 176.000 -0.310 0.000 0.970 145 Q CA 1.449 57.216 55.803 -0.060 0.000 0.865 145 Q CB -1.054 27.676 28.738 -0.013 0.000 0.922 145 Q HN 0.388 nan 8.270 nan 0.000 0.445 146 G N 1.551 109.981 108.800 -0.617 0.000 2.168 146 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.263 146 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.263 146 G C 0.064 173.954 174.900 -1.684 0.000 0.977 146 G CA 0.922 45.195 45.100 -1.378 0.000 0.659 146 G HN 0.484 nan 8.290 nan 0.000 0.533 147 Q N -1.836 117.064 119.800 -1.500 0.000 2.702 147 Q HA 0.603 4.942 4.340 -0.001 0.000 0.289 147 Q C -0.460 175.378 176.000 -0.270 0.000 0.923 147 Q CA -0.720 54.593 55.803 -0.817 0.000 0.787 147 Q CB 1.542 30.059 28.738 -0.369 0.000 1.476 147 Q HN 1.571 nan 8.270 nan 0.000 0.402 148 C N -0.204 119.140 119.300 0.073 0.000 3.275 148 C HA 0.607 5.066 4.460 -0.001 0.000 0.345 148 C C -1.680 173.448 174.990 0.231 0.000 1.257 148 C CA -0.828 58.333 59.018 0.239 0.000 1.203 148 C CB 1.390 29.422 27.740 0.488 0.000 1.492 148 C HN 0.890 nan 8.230 nan 0.000 0.484 149 N N 1.499 120.310 118.700 0.185 0.000 2.801 149 N HA 0.242 4.982 4.740 -0.001 0.000 0.235 149 N C 0.363 175.982 175.510 0.182 0.000 1.069 149 N CA -0.326 52.816 53.050 0.153 0.000 0.946 149 N CB 0.711 39.253 38.487 0.091 0.000 1.212 149 N HN 0.760 nan 8.380 nan 0.000 0.509 150 F N 2.715 122.714 119.950 0.081 0.000 2.087 150 F HA -0.322 4.204 4.527 -0.001 0.000 0.299 150 F C 2.576 178.400 175.800 0.040 0.000 1.100 150 F CA 2.122 60.148 58.000 0.042 0.000 1.226 150 F CB -0.299 38.652 39.000 -0.081 0.000 0.983 150 F HN 0.412 nan 8.300 nan 0.000 0.479 151 T N -1.444 113.129 114.554 0.031 0.000 2.684 151 T HA -0.276 4.073 4.350 -0.001 0.000 0.267 151 T C 1.641 176.275 174.700 -0.111 0.000 1.036 151 T CA 1.650 63.707 62.100 -0.071 0.000 1.148 151 T CB -0.837 68.025 68.868 -0.009 0.000 0.863 151 T HN 0.681 nan 8.240 nan 0.000 0.436 152 E N 0.582 120.754 120.200 -0.047 0.000 2.340 152 E HA 0.010 4.360 4.350 -0.001 0.000 0.194 152 E C 1.187 177.769 176.600 -0.030 0.000 0.996 152 E CA 0.567 56.947 56.400 -0.033 0.000 0.869 152 E CB -0.028 29.674 29.700 0.002 0.000 0.835 152 E HN 0.391 nan 8.360 nan 0.000 0.493 153 D N -0.566 119.824 120.400 -0.016 0.000 2.333 153 D HA -0.002 4.637 4.640 -0.001 0.000 0.208 153 D C 0.643 176.973 176.300 0.050 0.000 0.984 153 D CA 0.748 54.775 54.000 0.046 0.000 0.873 153 D CB 0.274 41.158 40.800 0.139 0.000 0.935 153 D HN 0.278 nan 8.370 nan 0.000 0.521 154 Y N -0.219 119.903 120.300 -0.297 0.000 3.006 154 Y HA 0.338 4.887 4.550 -0.001 0.000 0.236 154 Y C 1.930 177.595 175.900 -0.391 0.000 1.088 154 Y CA 0.560 58.459 58.100 -0.335 0.000 1.307 154 Y CB -0.204 38.013 38.460 -0.405 0.000 1.445 154 Y HN -0.150 nan 8.280 nan 0.000 0.433 155 A N 0.918 123.409 122.820 -0.548 0.000 1.948 155 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 155 A C 1.828 179.324 177.584 -0.147 0.000 1.177 155 A CA 2.421 54.286 52.037 -0.286 0.000 0.636 155 A CB -0.573 18.257 19.000 -0.283 0.000 0.815 155 A HN 0.684 nan 8.150 nan 0.000 0.449 156 E N -0.898 119.207 120.200 -0.157 0.000 2.030 156 E HA -0.072 4.277 4.350 -0.001 0.000 0.189 156 E C -0.514 176.029 176.600 -0.095 0.000 0.974 156 E CA 0.730 57.072 56.400 -0.097 0.000 0.807 156 E CB -0.563 29.095 29.700 -0.070 0.000 0.771 156 E HN 0.497 nan 8.360 nan 0.000 0.451 157 P HA -0.206 nan 4.420 nan 0.000 0.216 157 P C 1.399 178.649 177.300 -0.084 0.000 1.150 157 P CA 1.179 64.231 63.100 -0.079 0.000 0.837 157 P CB -0.065 31.599 31.700 -0.060 0.000 0.786 158 F N 3.639 123.356 119.950 -0.389 0.000 2.010 158 F HA -0.085 4.441 4.527 -0.001 0.000 0.296 158 F C -0.708 174.986 175.800 -0.177 0.000 1.146 158 F CA 1.779 59.538 58.000 -0.401 0.000 1.181 158 F CB -2.148 36.355 39.000 -0.828 0.000 0.965 158 F HN -0.030 nan 8.300 nan 0.000 0.480 159 P HA -0.133 nan 4.420 nan 0.000 0.217 159 P C 2.256 179.458 177.300 -0.163 0.000 1.151 159 P CA 1.868 64.744 63.100 -0.373 0.000 0.828 159 P CB -0.170 31.425 31.700 -0.175 0.000 0.788 160 I N -0.042 120.472 120.570 -0.093 0.000 2.252 160 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 160 I C 2.875 179.008 176.117 0.027 0.000 1.102 160 I CA 1.376 62.673 61.300 -0.006 0.000 1.385 160 I CB -0.489 37.501 38.000 -0.017 0.000 1.064 160 I HN -0.134 nan 8.210 nan 0.000 0.414 161 R N 0.419 120.901 120.500 -0.029 0.000 2.096 161 R HA -0.135 4.205 4.340 -0.001 0.000 0.235 161 R C 2.256 178.533 176.300 -0.039 0.000 1.127 161 R CA 1.148 57.236 56.100 -0.019 0.000 0.968 161 R CB -0.184 30.106 30.300 -0.016 0.000 0.861 161 R HN 0.273 nan 8.270 nan 0.000 0.440 162 I N 0.131 120.643 120.570 -0.097 0.000 2.226 162 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 162 I C 2.184 178.264 176.117 -0.061 0.000 1.100 162 I CA 1.302 62.534 61.300 -0.113 0.000 1.374 162 I CB -0.912 36.948 38.000 -0.233 0.000 1.057 162 I HN 0.072 nan 8.210 nan 0.000 0.413 163 F N 1.498 121.377 119.950 -0.119 0.000 2.134 163 F HA -0.218 4.309 4.527 -0.001 0.000 0.299 163 F C 2.541 178.313 175.800 -0.048 0.000 1.097 163 F CA 1.514 59.467 58.000 -0.079 0.000 1.264 163 F CB -0.151 38.803 39.000 -0.077 0.000 1.001 163 F HN -0.080 nan 8.300 nan 0.000 0.479 164 M N -0.536 119.029 119.600 -0.058 0.000 2.213 164 M HA -0.152 4.327 4.480 -0.001 0.000 0.263 164 M C 2.191 178.391 176.300 -0.167 0.000 1.062 164 M CA 1.123 56.362 55.300 -0.101 0.000 1.105 164 M CB -1.357 31.260 32.600 0.028 0.000 1.385 164 M HN 0.300 nan 8.290 nan 0.000 0.417 165 L N 0.321 121.459 121.223 -0.142 0.000 2.027 165 L HA -0.096 4.243 4.340 -0.001 0.000 0.206 165 L C 2.329 179.096 176.870 -0.172 0.000 1.074 165 L CA 1.346 56.115 54.840 -0.118 0.000 0.745 165 L CB -0.861 41.150 42.059 -0.081 0.000 0.898 165 L HN 0.234 nan 8.230 nan 0.000 0.433 166 L N -0.933 120.141 121.223 -0.248 0.000 2.079 166 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 166 L C 2.177 178.844 176.870 -0.338 0.000 1.081 166 L CA 1.624 56.299 54.840 -0.275 0.000 0.752 166 L CB -0.285 41.595 42.059 -0.299 0.000 0.896 166 L HN 0.284 nan 8.230 nan 0.000 0.433 167 A N -0.831 121.676 122.820 -0.522 0.000 2.178 167 A HA 0.244 4.563 4.320 -0.001 0.000 0.211 167 A C 1.561 179.031 177.584 -0.190 0.000 1.157 167 A CA 0.627 52.419 52.037 -0.408 0.000 0.780 167 A CB -0.483 18.163 19.000 -0.591 0.000 0.828 167 A HN 0.723 nan 8.150 nan 0.000 0.476 168 G N -0.832 107.873 108.800 -0.158 0.000 2.198 168 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.257 168 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.257 168 G C -0.115 174.762 174.900 -0.039 0.000 1.042 168 G CA 0.448 45.500 45.100 -0.081 0.000 0.791 168 G HN 0.458 nan 8.290 nan 0.000 0.502 169 L N -0.061 121.145 121.223 -0.028 0.000 2.331 169 L HA 0.519 4.858 4.340 -0.001 0.000 0.275 169 L C -1.962 174.940 176.870 0.053 0.000 1.022 169 L CA -2.531 52.340 54.840 0.052 0.000 0.812 169 L CB 1.832 43.968 42.059 0.129 0.000 1.257 169 L HN -0.121 nan 8.230 nan 0.000 0.435 170 P HA 0.079 nan 4.420 nan 0.000 0.271 170 P C 0.072 177.413 177.300 0.069 0.000 1.220 170 P CA -0.149 62.988 63.100 0.062 0.000 0.768 170 P CB 0.631 32.373 31.700 0.069 0.000 0.848 171 E N 2.069 122.296 120.200 0.045 0.000 2.265 171 E HA -0.235 4.114 4.350 -0.001 0.000 0.196 171 E C 1.537 178.164 176.600 0.046 0.000 0.996 171 E CA 0.858 57.283 56.400 0.042 0.000 0.832 171 E CB 0.092 29.808 29.700 0.027 0.000 0.756 171 E HN 0.664 nan 8.360 nan 0.000 0.491 172 E N 0.802 121.032 120.200 0.049 0.000 2.267 172 E HA -0.218 4.131 4.350 -0.001 0.000 0.197 172 E C 0.837 177.474 176.600 0.062 0.000 0.998 172 E CA 1.151 57.580 56.400 0.048 0.000 0.830 172 E CB -0.010 29.716 29.700 0.044 0.000 0.751 172 E HN 0.147 nan 8.360 nan 0.000 0.491 173 D N 0.574 121.026 120.400 0.088 0.000 2.339 173 D HA 0.129 4.768 4.640 -0.001 0.000 0.217 173 D C 1.787 178.121 176.300 0.057 0.000 1.050 173 D CA 0.028 54.088 54.000 0.100 0.000 0.856 173 D CB 0.102 41.006 40.800 0.172 0.000 0.922 173 D HN 0.316 nan 8.370 nan 0.000 0.518 174 I N 1.577 122.175 120.570 0.046 0.000 2.118 174 I HA -0.232 3.937 4.170 -0.001 0.000 0.241 174 I C -0.544 175.589 176.117 0.027 0.000 1.070 174 I CA 1.381 62.697 61.300 0.027 0.000 1.327 174 I CB -1.373 36.643 38.000 0.026 0.000 1.034 174 I HN -0.010 nan 8.210 nan 0.000 0.405 175 P HA -0.234 nan 4.420 nan 0.000 0.216 175 P C 1.502 178.860 177.300 0.096 0.000 1.157 175 P CA 1.734 64.868 63.100 0.057 0.000 0.880 175 P CB -0.093 31.634 31.700 0.045 0.000 0.791 176 H N -0.472 118.592 119.070 -0.010 0.000 2.293 176 H HA -0.080 4.476 4.556 -0.001 0.000 0.300 176 H C 1.804 177.116 175.328 -0.027 0.000 1.082 176 H CA 1.633 57.675 56.048 -0.009 0.000 1.308 176 H CB -1.059 28.677 29.762 -0.042 0.000 1.375 176 H HN -0.040 nan 8.280 nan 0.000 0.495 177 L N -0.179 120.927 121.223 -0.196 0.000 2.056 177 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 177 L C 2.553 179.315 176.870 -0.181 0.000 1.078 177 L CA 1.608 56.266 54.840 -0.304 0.000 0.749 177 L CB -0.467 41.428 42.059 -0.275 0.000 0.901 177 L HN 0.215 nan 8.230 nan 0.000 0.433 178 K N -0.013 120.336 120.400 -0.084 0.000 2.097 178 K HA -0.251 4.068 4.320 -0.001 0.000 0.206 178 K C 2.119 178.700 176.600 -0.033 0.000 1.049 178 K CA 1.536 57.790 56.287 -0.054 0.000 0.933 178 K CB -0.586 31.905 32.500 -0.014 0.000 0.717 178 K HN 0.213 nan 8.250 nan 0.000 0.442 179 Y N 0.757 120.993 120.300 -0.108 0.000 2.145 179 Y HA -0.107 4.442 4.550 -0.001 0.000 0.286 179 Y C 1.623 177.456 175.900 -0.112 0.000 1.145 179 Y CA 1.819 59.867 58.100 -0.087 0.000 1.148 179 Y CB -0.228 38.192 38.460 -0.067 0.000 0.981 179 Y HN 0.016 nan 8.280 nan 0.000 0.507 180 L N -1.077 120.000 121.223 -0.244 0.000 2.046 180 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 180 L C 2.359 179.067 176.870 -0.270 0.000 1.077 180 L CA 1.837 56.488 54.840 -0.316 0.000 0.747 180 L CB -1.048 40.827 42.059 -0.307 0.000 0.896 180 L HN 0.182 nan 8.230 nan 0.000 0.432 181 T N -0.724 113.707 114.554 -0.204 0.000 2.684 181 T HA -0.191 4.158 4.350 -0.001 0.000 0.267 181 T C 1.449 176.093 174.700 -0.093 0.000 1.036 181 T CA 1.646 63.668 62.100 -0.130 0.000 1.148 181 T CB -0.257 68.536 68.868 -0.124 0.000 0.863 181 T HN 0.328 nan 8.240 nan 0.000 0.436 182 D N 0.971 121.288 120.400 -0.139 0.000 2.178 182 D HA -0.070 4.569 4.640 -0.001 0.000 0.201 182 D C 2.351 178.578 176.300 -0.121 0.000 0.980 182 D CA 0.743 54.680 54.000 -0.106 0.000 0.842 182 D CB -0.255 40.474 40.800 -0.118 0.000 0.948 182 D HN 0.279 nan 8.370 nan 0.000 0.472 183 Q N -0.393 119.256 119.800 -0.252 0.000 2.291 183 Q HA 0.027 4.366 4.340 -0.001 0.000 0.205 183 Q C 2.019 178.000 176.000 -0.031 0.000 0.970 183 Q CA 0.562 56.238 55.803 -0.211 0.000 0.876 183 Q CB -0.189 28.346 28.738 -0.338 0.000 0.935 183 Q HN 0.451 nan 8.270 nan 0.000 0.455 184 M N -0.556 119.072 119.600 0.047 0.000 2.514 184 M HA -0.026 4.454 4.480 -0.001 0.000 0.258 184 M C 1.560 178.132 176.300 0.452 0.000 1.119 184 M CA 1.305 56.803 55.300 0.329 0.000 1.111 184 M CB 0.248 33.035 32.600 0.311 0.000 1.390 184 M HN 0.216 nan 8.290 nan 0.000 0.475 185 T N -2.637 112.068 114.554 0.251 0.000 3.026 185 T HA 0.213 4.563 4.350 -0.001 0.000 0.245 185 T C 1.047 175.881 174.700 0.223 0.000 1.004 185 T CA -0.197 62.033 62.100 0.218 0.000 1.069 185 T CB 0.244 69.201 68.868 0.148 0.000 1.005 185 T HN 0.222 nan 8.240 nan 0.000 0.472 186 R N 1.936 122.527 120.500 0.152 0.000 2.653 186 R HA 0.347 4.687 4.340 -0.001 0.000 0.269 186 R C -3.099 173.229 176.300 0.046 0.000 1.603 186 R CA -1.645 54.548 56.100 0.154 0.000 1.671 186 R CB 1.095 31.468 30.300 0.122 0.000 1.300 186 R HN 0.280 nan 8.270 nan 0.000 0.668 187 P HA -0.094 nan 4.420 nan 0.000 0.260 187 P C 0.002 177.265 177.300 -0.061 0.000 1.172 187 P CA 0.471 63.523 63.100 -0.081 0.000 0.760 187 P CB 0.606 32.214 31.700 -0.154 0.000 0.773 188 D N 1.982 122.357 120.400 -0.041 0.000 2.339 188 D HA 0.091 4.730 4.640 -0.001 0.000 0.217 188 D C 1.394 177.693 176.300 -0.001 0.000 1.050 188 D CA 0.518 54.519 54.000 0.001 0.000 0.856 188 D CB -0.374 40.453 40.800 0.045 0.000 0.922 188 D HN 0.531 nan 8.370 nan 0.000 0.518 189 G N 0.088 108.874 108.800 -0.023 0.000 2.213 189 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.236 189 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.236 189 G C 1.285 176.188 174.900 0.006 0.000 0.991 189 G CA 0.689 45.779 45.100 -0.017 0.000 0.629 189 G HN 0.635 nan 8.290 nan 0.000 0.517 190 S N -0.178 115.540 115.700 0.030 0.000 2.428 190 S HA 0.372 4.841 4.470 -0.001 0.000 0.230 190 S C 1.138 175.762 174.600 0.040 0.000 1.014 190 S CA 1.546 59.780 58.200 0.057 0.000 0.957 190 S CB -0.315 62.963 63.200 0.130 0.000 0.784 190 S HN 1.599 nan 8.310 nan 0.000 0.499 191 M N 0.235 119.842 119.600 0.011 0.000 2.520 191 M HA 0.534 5.014 4.480 -0.001 0.000 0.280 191 M C -0.719 175.569 176.300 -0.020 0.000 1.232 191 M CA -0.920 54.377 55.300 -0.005 0.000 0.892 191 M CB 1.593 34.188 32.600 -0.008 0.000 1.728 191 M HN 0.033 nan 8.290 nan 0.000 0.475 192 T N -1.142 113.406 114.554 -0.010 0.000 2.828 192 T HA 0.301 4.651 4.350 -0.001 0.000 0.290 192 T C 0.589 175.304 174.700 0.025 0.000 1.019 192 T CA -0.383 61.730 62.100 0.021 0.000 1.031 192 T CB 0.877 69.767 68.868 0.037 0.000 1.001 192 T HN 0.688 nan 8.240 nan 0.000 0.531 193 F N 1.549 121.480 119.950 -0.031 0.000 2.126 193 F HA 0.007 4.534 4.527 -0.001 0.000 0.299 193 F C 2.464 178.215 175.800 -0.081 0.000 1.096 193 F CA 1.721 59.709 58.000 -0.020 0.000 1.255 193 F CB -0.984 38.051 39.000 0.058 0.000 0.997 193 F HN 0.726 nan 8.300 nan 0.000 0.479 194 A N 0.351 123.173 122.820 0.003 0.000 1.877 194 A HA -0.219 4.101 4.320 -0.001 0.000 0.216 194 A C 2.107 179.553 177.584 -0.230 0.000 1.186 194 A CA 1.943 53.902 52.037 -0.130 0.000 0.620 194 A CB -0.978 18.043 19.000 0.035 0.000 0.822 194 A HN 0.595 nan 8.150 nan 0.000 0.443 195 E N -0.240 119.877 120.200 -0.139 0.000 2.077 195 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 195 E C 2.291 178.784 176.600 -0.178 0.000 0.989 195 E CA 0.991 57.322 56.400 -0.115 0.000 0.800 195 E CB -0.304 29.364 29.700 -0.054 0.000 0.746 195 E HN 0.629 nan 8.360 nan 0.000 0.452 196 A N 1.716 124.383 122.820 -0.255 0.000 1.898 196 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 196 A C 2.080 179.425 177.584 -0.398 0.000 1.181 196 A CA 1.487 53.349 52.037 -0.292 0.000 0.620 196 A CB -0.351 18.462 19.000 -0.311 0.000 0.819 196 A HN 0.055 nan 8.150 nan 0.000 0.442 197 K N -0.469 119.542 120.400 -0.649 0.000 2.026 197 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 197 K C 1.825 178.033 176.600 -0.653 0.000 1.048 197 K CA 1.568 57.363 56.287 -0.821 0.000 0.929 197 K CB -0.148 31.635 32.500 -1.195 0.000 0.713 197 K HN 0.381 nan 8.250 nan 0.000 0.439 198 E N 0.259 120.225 120.200 -0.391 0.000 2.110 198 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 198 E C 1.894 178.478 176.600 -0.027 0.000 0.988 198 E CA 1.120 57.443 56.400 -0.129 0.000 0.804 198 E CB -0.194 29.473 29.700 -0.054 0.000 0.745 198 E HN 0.428 nan 8.360 nan 0.000 0.458 199 A N 1.137 123.918 122.820 -0.066 0.000 1.930 199 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 199 A C 2.211 179.838 177.584 0.072 0.000 1.175 199 A CA 1.118 53.169 52.037 0.024 0.000 0.627 199 A CB -0.452 18.547 19.000 -0.000 0.000 0.815 199 A HN 0.239 nan 8.150 nan 0.000 0.443 200 L N -1.667 119.540 121.223 -0.027 0.000 2.072 200 L HA -0.060 4.279 4.340 -0.001 0.000 0.205 200 L C 2.215 179.236 176.870 0.253 0.000 1.079 200 L CA 1.747 56.614 54.840 0.046 0.000 0.752 200 L CB -0.947 41.070 42.059 -0.070 0.000 0.906 200 L HN 0.426 nan 8.230 nan 0.000 0.436 201 Y N 0.166 120.515 120.300 0.082 0.000 2.165 201 Y HA -0.249 4.301 4.550 -0.001 0.000 0.286 201 Y C 2.625 178.578 175.900 0.089 0.000 1.155 201 Y CA 1.428 59.576 58.100 0.081 0.000 1.164 201 Y CB -1.090 37.386 38.460 0.027 0.000 0.978 201 Y HN 0.421 nan 8.280 nan 0.000 0.513 202 D N -1.244 119.313 120.400 0.262 0.000 2.178 202 D HA -0.247 4.392 4.640 -0.001 0.000 0.201 202 D C 2.132 178.541 176.300 0.180 0.000 0.980 202 D CA 0.983 55.088 54.000 0.176 0.000 0.842 202 D CB -0.379 40.508 40.800 0.145 0.000 0.948 202 D HN 0.362 nan 8.370 nan 0.000 0.472 203 Y N 0.413 120.792 120.300 0.131 0.000 2.200 203 Y HA -0.042 4.507 4.550 -0.001 0.000 0.290 203 Y C 1.772 177.734 175.900 0.103 0.000 1.137 203 Y CA 1.388 59.566 58.100 0.131 0.000 1.163 203 Y CB -0.139 38.426 38.460 0.175 0.000 0.988 203 Y HN 0.010 nan 8.280 nan 0.000 0.518 204 L N -0.417 120.915 121.223 0.182 0.000 2.131 204 L HA -0.144 4.196 4.340 -0.001 0.000 0.206 204 L C 2.386 179.250 176.870 -0.010 0.000 1.087 204 L CA 0.870 55.757 54.840 0.078 0.000 0.767 204 L CB -0.507 41.681 42.059 0.216 0.000 0.917 204 L HN 0.237 nan 8.230 nan 0.000 0.441 205 I N 0.628 121.206 120.570 0.013 0.000 2.113 205 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 205 I C -0.186 175.906 176.117 -0.042 0.000 1.064 205 I CA 1.724 63.014 61.300 -0.018 0.000 1.320 205 I CB -1.771 36.225 38.000 -0.008 0.000 1.028 205 I HN 0.273 nan 8.210 nan 0.000 0.406 206 P HA -0.142 nan 4.420 nan 0.000 0.218 206 P C 1.860 179.110 177.300 -0.083 0.000 1.149 206 P CA 1.704 64.761 63.100 -0.071 0.000 0.817 206 P CB -0.058 31.591 31.700 -0.084 0.000 0.785 207 I N -0.650 119.850 120.570 -0.118 0.000 2.252 207 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 207 I C 2.709 178.792 176.117 -0.056 0.000 1.102 207 I CA 1.124 62.362 61.300 -0.103 0.000 1.385 207 I CB -0.579 37.334 38.000 -0.145 0.000 1.064 207 I HN -0.189 nan 8.210 nan 0.000 0.414 208 I N 0.870 121.415 120.570 -0.042 0.000 2.163 208 I HA -0.290 3.880 4.170 -0.001 0.000 0.243 208 I C 2.497 178.599 176.117 -0.024 0.000 1.085 208 I CA 1.630 62.916 61.300 -0.023 0.000 1.347 208 I CB -0.423 37.568 38.000 -0.015 0.000 1.044 208 I HN 0.260 nan 8.210 nan 0.000 0.408 209 E N 0.221 120.404 120.200 -0.029 0.000 2.153 209 E HA -0.305 4.045 4.350 -0.001 0.000 0.194 209 E C 2.091 178.676 176.600 -0.025 0.000 0.988 209 E CA 0.997 57.383 56.400 -0.025 0.000 0.811 209 E CB -0.224 29.461 29.700 -0.025 0.000 0.746 209 E HN 0.560 nan 8.360 nan 0.000 0.466 210 Q N 0.893 120.674 119.800 -0.032 0.000 2.124 210 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 210 Q C 1.754 177.738 176.000 -0.026 0.000 0.977 210 Q CA 1.347 57.131 55.803 -0.031 0.000 0.850 210 Q CB 0.169 28.883 28.738 -0.041 0.000 0.901 210 Q HN 0.035 nan 8.270 nan 0.000 0.429 211 R N -0.990 119.495 120.500 -0.025 0.000 2.290 211 R HA 0.154 4.493 4.340 -0.001 0.000 0.197 211 R C 1.825 178.115 176.300 -0.017 0.000 0.913 211 R CA 0.071 56.158 56.100 -0.021 0.000 1.040 211 R CB 0.187 30.474 30.300 -0.022 0.000 0.992 211 R HN 0.071 nan 8.270 nan 0.000 0.500 212 R N 0.479 120.970 120.500 -0.015 0.000 2.241 212 R HA -0.104 4.236 4.340 -0.001 0.000 0.224 212 R C 1.189 177.481 176.300 -0.012 0.000 1.101 212 R CA 1.079 57.172 56.100 -0.012 0.000 0.995 212 R CB 0.227 30.520 30.300 -0.011 0.000 0.870 212 R HN 0.166 nan 8.270 nan 0.000 0.463 213 Q N 0.354 120.145 119.800 -0.014 0.000 2.008 213 Q HA -0.019 4.320 4.340 -0.001 0.000 0.196 213 Q C 0.039 176.031 176.000 -0.013 0.000 0.973 213 Q CA 1.418 57.213 55.803 -0.013 0.000 0.826 213 Q CB 0.056 28.785 28.738 -0.014 0.000 0.894 213 Q HN 0.082 nan 8.270 nan 0.000 0.439 214 K N 1.103 121.495 120.400 -0.014 0.000 2.182 214 K HA 0.421 4.741 4.320 -0.001 0.000 0.262 214 K C -2.566 174.025 176.600 -0.015 0.000 0.957 214 K CA -2.066 54.212 56.287 -0.014 0.000 0.842 214 K CB 0.710 33.202 32.500 -0.014 0.000 1.099 214 K HN -0.142 nan 8.250 nan 0.000 0.438 215 P HA 0.136 nan 4.420 nan 0.000 0.271 215 P C -0.357 176.933 177.300 -0.017 0.000 1.226 215 P CA -0.101 62.990 63.100 -0.016 0.000 0.765 215 P CB 0.968 32.659 31.700 -0.015 0.000 0.835 216 G N 0.911 109.700 108.800 -0.019 0.000 2.644 216 G HA2 0.469 4.428 3.960 -0.001 0.000 0.307 216 G HA3 0.469 4.428 3.960 -0.001 0.000 0.307 216 G C 0.622 175.507 174.900 -0.024 0.000 1.250 216 G CA -0.457 44.630 45.100 -0.022 0.000 0.996 216 G HN 0.395 nan 8.290 nan 0.000 0.489 217 T N -2.297 112.241 114.554 -0.028 0.000 3.044 217 T HA 0.132 4.481 4.350 -0.001 0.000 0.250 217 T C 0.584 175.260 174.700 -0.041 0.000 1.081 217 T CA 0.481 62.562 62.100 -0.031 0.000 1.040 217 T CB -0.209 68.642 68.868 -0.029 0.000 0.962 217 T HN 0.602 nan 8.240 nan 0.000 0.506 218 D N 1.060 121.432 120.400 -0.046 0.000 2.354 218 D HA 0.375 5.014 4.640 -0.001 0.000 0.247 218 D C 1.425 177.688 176.300 -0.062 0.000 1.138 218 D CA -0.092 53.868 54.000 -0.066 0.000 0.958 218 D CB 1.652 42.410 40.800 -0.070 0.000 1.144 218 D HN 0.108 nan 8.370 nan 0.000 0.458 219 A N 1.735 124.502 122.820 -0.087 0.000 1.908 219 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 219 A C 2.332 179.900 177.584 -0.027 0.000 1.181 219 A CA 1.186 53.187 52.037 -0.060 0.000 0.627 219 A CB -0.762 18.184 19.000 -0.091 0.000 0.818 219 A HN 0.691 nan 8.150 nan 0.000 0.445 220 I N -0.512 120.040 120.570 -0.031 0.000 2.252 220 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 220 I C 2.663 178.778 176.117 -0.005 0.000 1.102 220 I CA 1.415 62.713 61.300 -0.002 0.000 1.385 220 I CB -0.365 37.637 38.000 0.003 0.000 1.064 220 I HN 0.227 nan 8.210 nan 0.000 0.414 221 S N 0.961 116.651 115.700 -0.017 0.000 2.368 221 S HA -0.104 4.365 4.470 -0.001 0.000 0.225 221 S C 2.023 176.617 174.600 -0.011 0.000 1.030 221 S CA 1.251 59.442 58.200 -0.015 0.000 0.999 221 S CB -0.293 62.894 63.200 -0.021 0.000 0.844 221 S HN 0.324 nan 8.310 nan 0.000 0.459 222 I N 1.057 121.620 120.570 -0.013 0.000 2.226 222 I HA -0.149 4.020 4.170 -0.001 0.000 0.245 222 I C 2.165 178.283 176.117 0.002 0.000 1.100 222 I CA 0.896 62.191 61.300 -0.009 0.000 1.374 222 I CB -0.473 37.520 38.000 -0.012 0.000 1.057 222 I HN 0.151 nan 8.210 nan 0.000 0.413 223 V N 1.038 120.959 119.914 0.012 0.000 2.307 223 V HA -0.267 3.852 4.120 -0.001 0.000 0.245 223 V C 2.724 178.836 176.094 0.030 0.000 1.045 223 V CA 1.984 64.303 62.300 0.032 0.000 1.024 223 V CB -0.981 30.871 31.823 0.048 0.000 0.651 223 V HN 0.494 nan 8.190 nan 0.000 0.449 224 A N 0.215 123.046 122.820 0.018 0.000 2.024 224 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 224 A C 1.789 179.376 177.584 0.007 0.000 1.164 224 A CA 2.232 54.277 52.037 0.013 0.000 0.643 224 A CB -0.703 18.299 19.000 0.002 0.000 0.806 224 A HN 0.707 nan 8.150 nan 0.000 0.451 225 N N -0.685 118.016 118.700 0.001 0.000 2.235 225 N HA 0.285 5.024 4.740 -0.001 0.000 0.209 225 N C 0.756 176.260 175.510 -0.010 0.000 1.122 225 N CA 0.224 53.270 53.050 -0.006 0.000 0.845 225 N CB 0.494 38.975 38.487 -0.010 0.000 1.004 225 N HN 0.435 nan 8.380 nan 0.000 0.499 226 G N -0.095 108.702 108.800 -0.006 0.000 2.634 226 G HA2 0.167 4.126 3.960 -0.001 0.000 0.255 226 G HA3 0.167 4.126 3.960 -0.001 0.000 0.255 226 G C -0.315 174.563 174.900 -0.037 0.000 1.205 226 G CA -0.244 44.844 45.100 -0.020 0.000 0.884 226 G HN 0.030 nan 8.290 nan 0.000 0.549 227 Q N -0.520 119.242 119.800 -0.064 0.000 2.330 227 Q HA 0.488 4.827 4.340 -0.001 0.000 0.269 227 Q C -0.553 175.359 176.000 -0.147 0.000 1.022 227 Q CA -0.646 55.108 55.803 -0.082 0.000 0.796 227 Q CB 2.109 30.808 28.738 -0.065 0.000 1.271 227 Q HN 0.615 nan 8.270 nan 0.000 0.450 228 V N -0.325 119.477 119.914 -0.186 0.000 2.841 228 V HA 0.536 4.655 4.120 -0.001 0.000 0.310 228 V C -0.092 175.869 176.094 -0.221 0.000 1.090 228 V CA -1.018 61.084 62.300 -0.330 0.000 0.930 228 V CB 1.972 33.362 31.823 -0.721 0.000 1.014 228 V HN 0.825 nan 8.190 nan 0.000 0.425 229 N N 2.435 121.015 118.700 -0.200 0.000 2.727 229 N HA -0.190 4.550 4.740 -0.001 0.000 0.249 229 N C 1.114 176.585 175.510 -0.065 0.000 1.048 229 N CA 1.772 54.760 53.050 -0.104 0.000 0.714 229 N CB -1.242 37.207 38.487 -0.063 0.000 0.959 229 N HN 2.342 nan 8.380 nan 0.000 0.544 230 G N -0.392 108.366 108.800 -0.070 0.000 2.249 230 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.273 230 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.273 230 G C 0.151 175.029 174.900 -0.037 0.000 1.036 230 G CA 1.160 46.232 45.100 -0.047 0.000 0.824 230 G HN 1.039 nan 8.290 nan 0.000 0.504 231 R N -2.501 117.972 120.500 -0.044 0.000 2.733 231 R HA 0.669 5.008 4.340 -0.001 0.000 0.272 231 R C -3.509 172.773 176.300 -0.031 0.000 1.029 231 R CA -2.094 53.989 56.100 -0.028 0.000 0.888 231 R CB 0.475 30.767 30.300 -0.013 0.000 1.251 231 R HN 0.012 nan 8.270 nan 0.000 0.464 232 P HA 0.141 nan 4.420 nan 0.000 0.275 232 P C -0.364 176.937 177.300 0.002 0.000 1.228 232 P CA -0.404 62.689 63.100 -0.012 0.000 0.786 232 P CB 0.563 32.259 31.700 -0.006 0.000 0.927 233 I N 2.157 122.732 120.570 0.009 0.000 2.634 233 I HA 0.074 4.243 4.170 -0.001 0.000 0.284 233 I C 0.721 176.870 176.117 0.053 0.000 1.124 233 I CA 0.032 61.367 61.300 0.057 0.000 1.417 233 I CB 0.746 38.794 38.000 0.081 0.000 1.396 233 I HN 0.418 nan 8.210 nan 0.000 0.571 234 T N 2.291 116.886 114.554 0.068 0.000 2.828 234 T HA 0.115 4.464 4.350 -0.001 0.000 0.290 234 T C 1.285 175.996 174.700 0.018 0.000 1.019 234 T CA -0.117 62.003 62.100 0.033 0.000 1.031 234 T CB 1.326 70.210 68.868 0.026 0.000 1.001 234 T HN 0.753 nan 8.240 nan 0.000 0.531 235 S N -0.157 115.541 115.700 -0.004 0.000 2.402 235 S HA -0.160 4.309 4.470 -0.001 0.000 0.229 235 S C 1.571 176.143 174.600 -0.046 0.000 1.021 235 S CA 1.343 59.532 58.200 -0.019 0.000 0.974 235 S CB -0.791 62.395 63.200 -0.024 0.000 0.800 235 S HN 0.850 nan 8.310 nan 0.000 0.484 236 D N 1.346 121.712 120.400 -0.057 0.000 2.144 236 D HA -0.048 4.592 4.640 -0.001 0.000 0.200 236 D C 2.026 178.249 176.300 -0.128 0.000 0.978 236 D CA 1.215 55.147 54.000 -0.113 0.000 0.833 236 D CB -0.141 40.600 40.800 -0.097 0.000 0.961 236 D HN 0.617 nan 8.370 nan 0.000 0.470 237 E N -0.197 119.970 120.200 -0.055 0.000 2.072 237 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 237 E C 2.098 178.694 176.600 -0.007 0.000 0.985 237 E CA 0.883 57.260 56.400 -0.039 0.000 0.801 237 E CB -0.106 29.652 29.700 0.096 0.000 0.750 237 E HN 0.308 nan 8.360 nan 0.000 0.452 238 A N 1.730 124.561 122.820 0.019 0.000 1.933 238 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 238 A C 2.068 179.651 177.584 -0.001 0.000 1.175 238 A CA 1.605 53.661 52.037 0.032 0.000 0.628 238 A CB -0.400 18.615 19.000 0.025 0.000 0.814 238 A HN 0.067 nan 8.150 nan 0.000 0.444 239 K N -0.287 120.069 120.400 -0.072 0.000 2.057 239 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 239 K C 2.202 178.712 176.600 -0.150 0.000 1.049 239 K CA 1.498 57.703 56.287 -0.137 0.000 0.931 239 K CB -0.196 32.125 32.500 -0.298 0.000 0.714 239 K HN 0.454 nan 8.250 nan 0.000 0.440 240 R N -0.025 120.352 120.500 -0.205 0.000 2.148 240 R HA -0.065 4.274 4.340 -0.001 0.000 0.227 240 R C 2.349 178.757 176.300 0.180 0.000 1.103 240 R CA 1.496 57.600 56.100 0.005 0.000 0.983 240 R CB -0.140 30.114 30.300 -0.077 0.000 0.874 240 R HN 0.329 nan 8.270 nan 0.000 0.451 241 M N -0.465 119.179 119.600 0.073 0.000 2.248 241 M HA -0.091 4.389 4.480 -0.001 0.000 0.265 241 M C 1.840 178.170 176.300 0.050 0.000 1.079 241 M CA 1.298 56.641 55.300 0.071 0.000 1.150 241 M CB 0.149 32.806 32.600 0.096 0.000 1.366 241 M HN 0.212 nan 8.290 nan 0.000 0.433 242 C N 0.563 119.909 119.300 0.077 0.000 2.422 242 C HA -0.033 4.426 4.460 -0.001 0.000 0.279 242 C C 2.702 177.737 174.990 0.075 0.000 1.305 242 C CA 1.018 60.092 59.018 0.093 0.000 1.757 242 C CB -1.838 25.969 27.740 0.112 0.000 1.962 242 C HN 0.801 nan 8.230 nan 0.000 0.499 243 G N 0.348 109.221 108.800 0.122 0.000 2.402 243 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.216 243 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.216 243 G C 1.515 176.065 174.900 -0.583 0.000 1.162 243 G CA 0.870 45.995 45.100 0.042 0.000 0.777 243 G HN 0.471 nan 8.290 nan 0.000 0.539 244 L N 0.497 121.230 121.223 -0.817 0.000 2.046 244 L HA 0.111 4.451 4.340 -0.001 0.000 0.208 244 L C 2.682 179.309 176.870 -0.405 0.000 1.077 244 L CA 1.342 55.620 54.840 -0.937 0.000 0.747 244 L CB -0.433 41.332 42.059 -0.490 0.000 0.896 244 L HN 0.199 nan 8.230 nan 0.000 0.432 245 L N -1.365 119.751 121.223 -0.179 0.000 2.042 245 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 245 L C 2.515 179.282 176.870 -0.172 0.000 1.076 245 L CA 0.754 55.576 54.840 -0.031 0.000 0.749 245 L CB -0.685 41.474 42.059 0.167 0.000 0.893 245 L HN 0.311 nan 8.230 nan 0.000 0.432 246 L N -0.530 120.611 121.223 -0.137 0.000 2.017 246 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 246 L C 2.588 179.200 176.870 -0.430 0.000 1.073 246 L CA 1.626 56.302 54.840 -0.273 0.000 0.745 246 L CB -0.920 41.101 42.059 -0.063 0.000 0.894 246 L HN 0.124 nan 8.230 nan 0.000 0.432 247 V N -0.076 119.639 119.914 -0.331 0.000 2.407 247 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 247 V C 2.630 178.585 176.094 -0.232 0.000 1.055 247 V CA 1.709 63.864 62.300 -0.241 0.000 1.049 247 V CB -1.140 30.575 31.823 -0.180 0.000 0.662 247 V HN 0.557 nan 8.190 nan 0.000 0.455 248 G N -0.101 108.543 108.800 -0.261 0.000 2.422 248 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.218 248 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.218 248 G C 1.508 176.236 174.900 -0.288 0.000 1.140 248 G CA 0.832 45.816 45.100 -0.192 0.000 0.775 248 G HN 0.597 nan 8.290 nan 0.000 0.545 249 G N -0.155 108.270 108.800 -0.626 0.000 2.777 249 G HA2 0.202 4.161 3.960 -0.001 0.000 0.211 249 G HA3 0.202 4.161 3.960 -0.001 0.000 0.211 249 G C 1.242 175.814 174.900 -0.547 0.000 1.149 249 G CA 0.168 44.791 45.100 -0.795 0.000 0.785 249 G HN 0.315 nan 8.290 nan 0.000 0.536 250 L N -0.288 120.664 121.223 -0.452 0.000 2.693 250 L HA 0.382 4.721 4.340 -0.001 0.000 0.235 250 L C 1.365 178.152 176.870 -0.139 0.000 1.127 250 L CA 0.585 55.274 54.840 -0.251 0.000 0.914 250 L CB 1.047 42.966 42.059 -0.232 0.000 1.193 250 L HN 0.016 nan 8.230 nan 0.000 0.502 251 D N -1.817 118.514 120.400 -0.114 0.000 2.932 251 D HA -0.030 4.609 4.640 -0.001 0.000 0.294 251 D C 2.040 178.337 176.300 -0.005 0.000 1.119 251 D CA 1.379 55.351 54.000 -0.046 0.000 0.980 251 D CB 0.365 41.151 40.800 -0.022 0.000 1.361 251 D HN 0.186 nan 8.370 nan 0.000 0.466 252 T N -0.475 114.079 114.554 0.000 0.000 2.545 252 T HA -0.146 4.204 4.350 -0.001 0.000 0.261 252 T C 2.122 176.883 174.700 0.102 0.000 1.097 252 T CA 2.033 64.161 62.100 0.046 0.000 1.189 252 T CB -1.094 67.794 68.868 0.033 0.000 0.863 252 T HN -0.057 nan 8.240 nan 0.000 0.405 253 V N 1.681 121.648 119.914 0.090 0.000 2.392 253 V HA -0.166 3.954 4.120 -0.001 0.000 0.249 253 V C 2.997 179.195 176.094 0.173 0.000 1.059 253 V CA 1.532 63.930 62.300 0.164 0.000 1.051 253 V CB -0.980 30.910 31.823 0.112 0.000 0.658 253 V HN 0.422 nan 8.190 nan 0.000 0.455 254 V N 0.864 120.824 119.914 0.076 0.000 2.282 254 V HA -0.304 3.815 4.120 -0.001 0.000 0.249 254 V C 2.299 178.415 176.094 0.037 0.000 1.057 254 V CA 2.473 64.796 62.300 0.038 0.000 1.032 254 V CB -0.762 31.051 31.823 -0.018 0.000 0.645 254 V HN 0.636 nan 8.190 nan 0.000 0.447 255 N N -0.817 117.909 118.700 0.042 0.000 2.250 255 N HA -0.105 4.635 4.740 -0.001 0.000 0.181 255 N C 1.771 177.293 175.510 0.020 0.000 1.017 255 N CA 1.319 54.346 53.050 -0.037 0.000 0.866 255 N CB -0.384 38.108 38.487 0.009 0.000 0.985 255 N HN 0.502 nan 8.380 nan 0.000 0.429 256 F N 2.503 122.514 119.950 0.102 0.000 2.126 256 F HA -0.059 4.467 4.527 -0.001 0.000 0.299 256 F C 2.141 178.026 175.800 0.141 0.000 1.096 256 F CA 0.984 59.104 58.000 0.200 0.000 1.255 256 F CB -0.381 38.693 39.000 0.123 0.000 0.997 256 F HN -0.093 nan 8.300 nan 0.000 0.479 257 L N -0.749 120.552 121.223 0.131 0.000 2.042 257 L HA -0.282 4.057 4.340 -0.001 0.000 0.210 257 L C 2.517 179.405 176.870 0.030 0.000 1.076 257 L CA 1.609 56.519 54.840 0.116 0.000 0.749 257 L CB -0.994 41.266 42.059 0.335 0.000 0.893 257 L HN 0.088 nan 8.230 nan 0.000 0.432 258 S N -0.679 115.027 115.700 0.011 0.000 2.383 258 S HA -0.090 4.379 4.470 -0.001 0.000 0.227 258 S C 1.745 176.131 174.600 -0.357 0.000 1.026 258 S CA 1.049 59.202 58.200 -0.079 0.000 0.981 258 S CB -0.260 62.858 63.200 -0.136 0.000 0.818 258 S HN 0.215 nan 8.310 nan 0.000 0.472 259 F N 2.178 121.881 119.950 -0.412 0.000 2.134 259 F HA -0.065 4.461 4.527 -0.001 0.000 0.299 259 F C 2.743 177.971 175.800 -0.954 0.000 1.097 259 F CA 0.837 58.429 58.000 -0.680 0.000 1.264 259 F CB -0.938 37.645 39.000 -0.695 0.000 1.001 259 F HN 0.096 nan 8.300 nan 0.000 0.479 260 S N -0.354 114.947 115.700 -0.665 0.000 2.355 260 S HA -0.220 4.249 4.470 -0.001 0.000 0.222 260 S C 1.998 176.417 174.600 -0.302 0.000 1.031 260 S CA 1.368 59.258 58.200 -0.517 0.000 0.993 260 S CB -0.391 62.535 63.200 -0.457 0.000 0.859 260 S HN 0.240 nan 8.310 nan 0.000 0.453 261 M N 1.789 121.135 119.600 -0.422 0.000 2.254 261 M HA 0.027 4.507 4.480 -0.001 0.000 0.265 261 M C 1.891 177.985 176.300 -0.343 0.000 1.066 261 M CA 1.284 56.254 55.300 -0.551 0.000 1.123 261 M CB -0.481 31.312 32.600 -1.345 0.000 1.388 261 M HN 0.302 nan 8.290 nan 0.000 0.425 262 E N -1.022 118.995 120.200 -0.306 0.000 2.051 262 E HA -0.250 4.099 4.350 -0.001 0.000 0.192 262 E C 1.940 178.479 176.600 -0.102 0.000 0.991 262 E CA 1.514 57.818 56.400 -0.159 0.000 0.799 262 E CB -0.340 29.305 29.700 -0.092 0.000 0.748 262 E HN 0.518 nan 8.360 nan 0.000 0.449 263 F N 1.434 121.219 119.950 -0.275 0.000 2.075 263 F HA -0.179 4.347 4.527 -0.001 0.000 0.297 263 F C 2.008 177.744 175.800 -0.108 0.000 1.113 263 F CA 1.437 59.337 58.000 -0.166 0.000 1.218 263 F CB -0.380 38.513 39.000 -0.177 0.000 0.984 263 F HN -0.013 nan 8.300 nan 0.000 0.472 264 L N 0.093 121.202 121.223 -0.191 0.000 2.079 264 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 264 L C 2.775 179.405 176.870 -0.400 0.000 1.081 264 L CA 1.196 55.887 54.840 -0.249 0.000 0.752 264 L CB -1.242 40.846 42.059 0.048 0.000 0.896 264 L HN 0.294 nan 8.230 nan 0.000 0.433 265 A N -0.066 122.602 122.820 -0.253 0.000 2.019 265 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 265 A C 2.178 179.590 177.584 -0.286 0.000 1.164 265 A CA 1.446 53.300 52.037 -0.306 0.000 0.644 265 A CB -0.229 18.796 19.000 0.041 0.000 0.805 265 A HN 0.367 nan 8.150 nan 0.000 0.449 266 K N -0.880 119.354 120.400 -0.277 0.000 2.367 266 K HA 0.141 4.460 4.320 -0.001 0.000 0.194 266 K C 0.230 176.649 176.600 -0.301 0.000 1.027 266 K CA 0.431 56.579 56.287 -0.230 0.000 1.075 266 K CB 0.384 32.793 32.500 -0.153 0.000 0.845 266 K HN 0.224 nan 8.250 nan 0.000 0.529 267 S N 1.285 116.717 115.700 -0.447 0.000 2.259 267 S HA 0.270 4.739 4.470 -0.001 0.000 0.181 267 S C -2.321 172.136 174.600 -0.238 0.000 1.589 267 S CA -1.784 56.192 58.200 -0.374 0.000 1.234 267 S CB 0.708 63.504 63.200 -0.674 0.000 1.119 267 S HN -0.129 nan 8.310 nan 0.000 0.458 268 P HA -0.144 nan 4.420 nan 0.000 0.216 268 P C 1.131 178.380 177.300 -0.085 0.000 1.153 268 P CA 1.228 64.238 63.100 -0.150 0.000 0.858 268 P CB 0.205 31.835 31.700 -0.117 0.000 0.789 269 E N -1.721 118.438 120.200 -0.068 0.000 2.118 269 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 269 E C 1.854 178.384 176.600 -0.117 0.000 0.992 269 E CA 1.170 57.515 56.400 -0.092 0.000 0.804 269 E CB -0.466 29.158 29.700 -0.125 0.000 0.741 269 E HN 0.486 nan 8.360 nan 0.000 0.458 270 H N -0.266 118.769 119.070 -0.059 0.000 2.436 270 H HA 0.088 4.643 4.556 -0.001 0.000 0.294 270 H C 1.992 177.425 175.328 0.174 0.000 1.048 270 H CA 0.796 56.882 56.048 0.063 0.000 1.353 270 H CB 0.207 29.997 29.762 0.047 0.000 1.414 270 H HN -0.006 nan 8.280 nan 0.000 0.536 271 R N 0.313 120.896 120.500 0.138 0.000 2.066 271 R HA -0.162 4.177 4.340 -0.001 0.000 0.232 271 R C 2.217 178.573 176.300 0.094 0.000 1.131 271 R CA 1.430 57.589 56.100 0.099 0.000 0.955 271 R CB -0.213 30.055 30.300 -0.054 0.000 0.851 271 R HN 0.435 nan 8.270 nan 0.000 0.432 272 Q N 1.045 120.871 119.800 0.043 0.000 2.135 272 Q HA -0.224 4.116 4.340 -0.001 0.000 0.204 272 Q C 1.983 178.018 176.000 0.059 0.000 0.981 272 Q CA 1.631 57.453 55.803 0.033 0.000 0.856 272 Q CB 0.052 28.789 28.738 -0.001 0.000 0.902 272 Q HN 0.355 nan 8.270 nan 0.000 0.425 273 E N 0.002 120.251 120.200 0.083 0.000 2.058 273 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 273 E C 1.978 178.664 176.600 0.143 0.000 0.997 273 E CA 1.302 57.772 56.400 0.117 0.000 0.801 273 E CB -0.090 29.713 29.700 0.172 0.000 0.746 273 E HN 0.445 nan 8.360 nan 0.000 0.450 274 L N 0.410 121.740 121.223 0.179 0.000 2.217 274 L HA -0.083 4.257 4.340 -0.001 0.000 0.211 274 L C 2.391 179.309 176.870 0.081 0.000 1.107 274 L CA 0.388 55.297 54.840 0.116 0.000 0.783 274 L CB -0.206 41.919 42.059 0.110 0.000 0.919 274 L HN 0.226 nan 8.230 nan 0.000 0.442 275 I N -0.178 120.441 120.570 0.081 0.000 2.286 275 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 275 I C 2.310 178.453 176.117 0.045 0.000 1.104 275 I CA 1.326 62.661 61.300 0.058 0.000 1.397 275 I CB -0.073 37.958 38.000 0.052 0.000 1.072 275 I HN 0.245 nan 8.210 nan 0.000 0.417 276 E N 0.334 120.562 120.200 0.046 0.000 2.170 276 E HA -0.044 4.305 4.350 -0.001 0.000 0.191 276 E C 0.781 177.404 176.600 0.039 0.000 0.981 276 E CA 0.525 56.947 56.400 0.036 0.000 0.830 276 E CB 0.252 29.971 29.700 0.032 0.000 0.775 276 E HN 0.238 nan 8.360 nan 0.000 0.470 277 R N 0.813 121.343 120.500 0.050 0.000 2.868 277 R HA 0.123 4.462 4.340 -0.001 0.000 0.289 277 R C -1.985 174.341 176.300 0.044 0.000 1.443 277 R CA -1.163 54.965 56.100 0.048 0.000 1.651 277 R CB 0.845 31.180 30.300 0.058 0.000 1.242 277 R HN 0.031 nan 8.270 nan 0.000 0.621 278 P HA -0.260 nan 4.420 nan 0.000 0.220 278 P C 0.604 177.917 177.300 0.021 0.000 1.144 278 P CA 1.268 64.385 63.100 0.028 0.000 0.800 278 P CB 0.412 32.129 31.700 0.028 0.000 0.772 279 E N 1.099 121.314 120.200 0.025 0.000 2.333 279 E HA -0.175 4.174 4.350 -0.001 0.000 0.198 279 E C 1.621 178.232 176.600 0.019 0.000 1.007 279 E CA 0.819 57.233 56.400 0.023 0.000 0.845 279 E CB -0.661 29.055 29.700 0.026 0.000 0.766 279 E HN 0.336 nan 8.360 nan 0.000 0.507 280 R N 0.262 120.772 120.500 0.016 0.000 2.299 280 R HA 0.235 4.574 4.340 -0.001 0.000 0.197 280 R C 2.370 178.631 176.300 -0.064 0.000 0.971 280 R CA 0.203 56.305 56.100 0.003 0.000 1.030 280 R CB -0.167 30.157 30.300 0.040 0.000 0.932 280 R HN 0.205 nan 8.270 nan 0.000 0.477 281 I N 1.538 122.074 120.570 -0.056 0.000 2.151 281 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 281 I C -0.768 175.310 176.117 -0.064 0.000 1.080 281 I CA 1.549 62.799 61.300 -0.084 0.000 1.339 281 I CB -1.084 36.902 38.000 -0.022 0.000 1.039 281 I HN 0.041 nan 8.210 nan 0.000 0.409 282 P HA -0.172 nan 4.420 nan 0.000 0.215 282 P C 1.515 178.821 177.300 0.009 0.000 1.157 282 P CA 1.880 64.989 63.100 0.015 0.000 0.868 282 P CB -0.011 31.707 31.700 0.030 0.000 0.788 283 A N -0.185 122.633 122.820 -0.004 0.000 1.930 283 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 283 A C 2.291 179.859 177.584 -0.026 0.000 1.175 283 A CA 1.955 54.001 52.037 0.016 0.000 0.627 283 A CB -1.583 17.441 19.000 0.040 0.000 0.815 283 A HN 0.181 nan 8.150 nan 0.000 0.443 284 A N -0.943 121.752 122.820 -0.208 0.000 1.933 284 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 284 A C 2.393 179.859 177.584 -0.197 0.000 1.175 284 A CA 1.664 53.363 52.037 -0.563 0.000 0.628 284 A CB -1.453 16.762 19.000 -1.308 0.000 0.814 284 A HN 0.878 nan 8.150 nan 0.000 0.444 285 C N -0.570 118.685 119.300 -0.075 0.000 2.413 285 C HA -0.139 4.320 4.460 -0.001 0.000 0.276 285 C C 2.578 177.631 174.990 0.104 0.000 1.236 285 C CA 1.904 60.966 59.018 0.074 0.000 1.735 285 C CB -1.053 26.742 27.740 0.090 0.000 2.031 285 C HN 0.678 nan 8.230 nan 0.000 0.474 286 E N 0.662 120.911 120.200 0.082 0.000 2.077 286 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 286 E C 2.049 178.698 176.600 0.083 0.000 0.989 286 E CA 1.896 58.357 56.400 0.102 0.000 0.800 286 E CB -0.386 29.395 29.700 0.135 0.000 0.746 286 E HN 0.799 nan 8.360 nan 0.000 0.452 287 E N -0.083 120.181 120.200 0.107 0.000 2.106 287 E HA -0.109 4.241 4.350 -0.001 0.000 0.192 287 E C 1.913 178.547 176.600 0.056 0.000 0.984 287 E CA 1.042 57.501 56.400 0.100 0.000 0.806 287 E CB -0.307 29.520 29.700 0.211 0.000 0.750 287 E HN 0.340 nan 8.360 nan 0.000 0.458 288 L N 0.007 121.330 121.223 0.167 0.000 2.093 288 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 288 L C 2.478 179.578 176.870 0.383 0.000 1.085 288 L CA 0.775 55.782 54.840 0.277 0.000 0.755 288 L CB -0.350 41.944 42.059 0.391 0.000 0.904 288 L HN 0.228 nan 8.230 nan 0.000 0.435 289 L N -0.539 120.803 121.223 0.198 0.000 2.131 289 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 289 L C 2.844 179.492 176.870 -0.368 0.000 1.092 289 L CA 1.097 55.797 54.840 -0.234 0.000 0.759 289 L CB -0.400 41.320 42.059 -0.564 0.000 0.903 289 L HN 0.281 nan 8.230 nan 0.000 0.435 290 R N 0.251 120.577 120.500 -0.289 0.000 2.055 290 R HA -0.185 4.154 4.340 -0.001 0.000 0.228 290 R C 2.478 178.616 176.300 -0.269 0.000 1.143 290 R CA 1.342 57.288 56.100 -0.256 0.000 0.945 290 R CB -0.121 30.129 30.300 -0.083 0.000 0.841 290 R HN 0.043 nan 8.270 nan 0.000 0.429 291 R N -0.024 120.267 120.500 -0.349 0.000 2.096 291 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 291 R C 0.644 176.453 176.300 -0.818 0.000 1.127 291 R CA 1.596 57.306 56.100 -0.649 0.000 0.968 291 R CB -0.271 29.443 30.300 -0.976 0.000 0.861 291 R HN 0.249 nan 8.270 nan 0.000 0.440 292 F N 0.287 120.130 119.950 -0.178 0.000 2.850 292 F HA 0.422 4.949 4.527 -0.001 0.000 0.306 292 F C 0.435 176.099 175.800 -0.226 0.000 1.162 292 F CA -0.537 57.294 58.000 -0.282 0.000 1.327 292 F CB -0.165 38.659 39.000 -0.293 0.000 0.953 292 F HN -0.133 nan 8.300 nan 0.000 0.507 293 S N 1.588 117.185 115.700 -0.171 0.000 2.558 293 S HA 0.223 4.692 4.470 -0.001 0.000 0.287 293 S C 0.905 175.327 174.600 -0.297 0.000 1.321 293 S CA 0.027 58.075 58.200 -0.253 0.000 1.048 293 S CB 0.412 63.429 63.200 -0.306 0.000 0.844 293 S HN 0.552 nan 8.310 nan 0.000 0.512 294 L N 1.980 123.049 121.223 -0.257 0.000 3.520 294 L HA 0.575 4.914 4.340 -0.001 0.000 0.323 294 L C -0.870 175.851 176.870 -0.249 0.000 1.246 294 L CA -0.587 54.106 54.840 -0.245 0.000 1.085 294 L CB 0.197 42.256 42.059 0.001 0.000 1.477 294 L HN 0.319 nan 8.230 nan 0.000 0.624 295 V N 1.699 121.452 119.914 -0.269 0.000 2.630 295 V HA 0.864 4.984 4.120 -0.001 0.000 0.305 295 V C 0.224 176.139 176.094 -0.298 0.000 1.046 295 V CA 0.024 62.186 62.300 -0.230 0.000 0.934 295 V CB 1.590 33.323 31.823 -0.151 0.000 1.003 295 V HN 0.338 nan 8.190 nan 0.000 0.451 296 A N 3.246 125.910 122.820 -0.260 0.000 2.684 296 A HA 0.672 4.992 4.320 -0.001 0.000 0.289 296 A C -0.822 176.675 177.584 -0.145 0.000 1.139 296 A CA -0.624 51.282 52.037 -0.219 0.000 0.793 296 A CB 0.587 19.361 19.000 -0.377 0.000 1.334 296 A HN 0.848 nan 8.150 nan 0.000 0.408 297 D N 1.203 121.565 120.400 -0.063 0.000 2.784 297 D HA 0.859 5.499 4.640 -0.001 0.000 0.256 297 D C 0.469 176.789 176.300 0.033 0.000 1.129 297 D CA 0.068 54.018 54.000 -0.083 0.000 1.102 297 D CB 1.196 41.965 40.800 -0.052 0.000 1.330 297 D HN 0.815 nan 8.370 nan 0.000 0.626 298 G N -1.703 107.120 108.800 0.038 0.000 2.772 298 G HA2 0.582 4.541 3.960 -0.001 0.000 0.284 298 G HA3 0.582 4.541 3.960 -0.001 0.000 0.284 298 G C -0.993 173.937 174.900 0.049 0.000 1.217 298 G CA -0.682 44.435 45.100 0.028 0.000 0.831 298 G HN 0.446 nan 8.290 nan 0.000 0.523 299 R N -1.344 119.180 120.500 0.041 0.000 2.846 299 R HA 0.652 4.991 4.340 -0.001 0.000 0.263 299 R C -1.489 174.898 176.300 0.145 0.000 1.080 299 R CA -0.729 55.434 56.100 0.104 0.000 0.961 299 R CB 1.492 31.891 30.300 0.165 0.000 1.231 299 R HN 0.593 nan 8.270 nan 0.000 0.465 300 I N 1.251 121.914 120.570 0.156 0.000 2.582 300 I HA 0.276 4.445 4.170 -0.001 0.000 0.292 300 I C -0.765 175.428 176.117 0.126 0.000 1.066 300 I CA -1.047 60.343 61.300 0.151 0.000 1.053 300 I CB 1.459 39.521 38.000 0.102 0.000 1.241 300 I HN 0.218 nan 8.210 nan 0.000 0.421 301 L N 6.375 127.670 121.223 0.119 0.000 2.462 301 L HA 0.106 4.445 4.340 -0.001 0.000 0.272 301 L C 1.593 178.465 176.870 0.004 0.000 1.166 301 L CA 0.543 55.385 54.840 0.003 0.000 0.880 301 L CB 0.906 42.993 42.059 0.046 0.000 1.142 301 L HN 0.812 nan 8.230 nan 0.000 0.473 302 T N -1.582 112.947 114.554 -0.043 0.000 3.067 302 T HA 0.069 4.419 4.350 -0.001 0.000 0.257 302 T C 0.716 175.412 174.700 -0.007 0.000 1.105 302 T CA 0.456 62.546 62.100 -0.017 0.000 1.104 302 T CB 0.157 69.001 68.868 -0.040 0.000 0.925 302 T HN 0.638 nan 8.240 nan 0.000 0.498 303 S N -0.291 115.407 115.700 -0.003 0.000 2.611 303 S HA 0.444 4.914 4.470 -0.001 0.000 0.268 303 S C -2.113 172.503 174.600 0.027 0.000 1.156 303 S CA -1.167 57.044 58.200 0.018 0.000 0.817 303 S CB 0.959 64.178 63.200 0.033 0.000 1.122 303 S HN 0.045 nan 8.310 nan 0.000 0.466 304 D N 1.159 121.577 120.400 0.030 0.000 2.455 304 D HA 0.462 5.101 4.640 -0.001 0.000 0.241 304 D C -0.843 175.507 176.300 0.083 0.000 1.138 304 D CA 1.046 55.066 54.000 0.034 0.000 0.877 304 D CB 0.103 40.911 40.800 0.014 0.000 1.187 304 D HN 0.540 nan 8.370 nan 0.000 0.451 305 Y N 0.514 120.731 120.300 -0.137 0.000 2.436 305 Y HA 0.176 4.726 4.550 -0.000 0.000 0.327 305 Y C -1.203 174.613 175.900 -0.140 0.000 1.138 305 Y CA -1.047 56.913 58.100 -0.234 0.000 1.042 305 Y CB 1.322 39.469 38.460 -0.522 0.000 1.302 305 Y HN 0.332 nan 8.280 nan 0.000 0.439 306 E N 6.124 125.985 120.200 -0.565 0.000 2.130 306 E HA 0.336 4.686 4.350 -0.001 0.000 0.284 306 E C -1.916 174.230 176.600 -0.758 0.000 1.018 306 E CA -0.481 55.632 56.400 -0.479 0.000 0.817 306 E CB 0.561 30.106 29.700 -0.259 0.000 1.078 306 E HN 0.459 nan 8.360 nan 0.000 0.396 307 F N 5.548 125.107 119.950 -0.651 0.000 2.427 307 F HA 0.255 4.782 4.527 -0.001 0.000 0.348 307 F C -0.287 175.436 175.800 -0.128 0.000 1.125 307 F CA -0.593 57.153 58.000 -0.422 0.000 0.989 307 F CB 0.462 39.366 39.000 -0.160 0.000 1.165 307 F HN 0.664 nan 8.300 nan 0.000 0.442 308 H N 4.062 122.808 119.070 -0.540 0.000 2.692 308 H HA -0.190 4.365 4.556 -0.001 0.000 0.316 308 H C 1.401 176.578 175.328 -0.253 0.000 1.176 308 H CA 1.050 56.832 56.048 -0.444 0.000 1.142 308 H CB -1.068 28.332 29.762 -0.603 0.000 1.475 308 H HN 1.173 nan 8.280 nan 0.000 0.423 309 G N -1.029 107.682 108.800 -0.149 0.000 2.162 309 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 309 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 309 G C 0.240 175.103 174.900 -0.061 0.000 0.976 309 G CA 0.354 45.402 45.100 -0.087 0.000 0.655 309 G HN 0.483 nan 8.290 nan 0.000 0.533 310 V N 1.294 121.149 119.914 -0.098 0.000 2.448 310 V HA 0.466 4.586 4.120 -0.001 0.000 0.295 310 V C 0.027 176.042 176.094 -0.131 0.000 1.025 310 V CA -1.074 61.159 62.300 -0.113 0.000 0.859 310 V CB 1.894 33.577 31.823 -0.234 0.000 0.988 310 V HN 0.263 nan 8.190 nan 0.000 0.431 311 Q N 4.896 124.678 119.800 -0.031 0.000 2.369 311 Q HA 0.409 4.748 4.340 -0.001 0.000 0.247 311 Q C -0.648 175.425 176.000 0.122 0.000 1.083 311 Q CA 0.133 55.951 55.803 0.025 0.000 0.905 311 Q CB 1.005 29.799 28.738 0.094 0.000 1.305 311 Q HN 0.577 nan 8.270 nan 0.000 0.465 312 L N 1.862 123.096 121.223 0.018 0.000 2.334 312 L HA 0.449 4.788 4.340 -0.001 0.000 0.277 312 L C 0.486 177.446 176.870 0.151 0.000 1.075 312 L CA -0.488 54.432 54.840 0.134 0.000 0.804 312 L CB 0.972 43.015 42.059 -0.027 0.000 1.174 312 L HN 0.301 nan 8.230 nan 0.000 0.438 313 K N 2.674 123.191 120.400 0.195 0.000 2.156 313 K HA 0.271 4.591 4.320 -0.001 0.000 0.254 313 K C -0.430 176.198 176.600 0.048 0.000 0.950 313 K CA -0.850 55.411 56.287 -0.043 0.000 0.849 313 K CB 1.650 33.834 32.500 -0.527 0.000 1.100 313 K HN 0.432 nan 8.250 nan 0.000 0.434 314 K N 1.772 122.178 120.400 0.009 0.000 2.511 314 K HA -0.046 4.274 4.320 -0.001 0.000 0.280 314 K C 0.543 177.180 176.600 0.061 0.000 1.008 314 K CA 1.652 57.958 56.287 0.033 0.000 1.050 314 K CB -0.023 32.485 32.500 0.014 0.000 0.889 314 K HN 0.849 nan 8.250 nan 0.000 0.484 315 G N 3.078 111.933 108.800 0.091 0.000 2.258 315 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.233 315 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.233 315 G C -0.290 174.722 174.900 0.186 0.000 1.006 315 G CA 0.138 45.306 45.100 0.114 0.000 0.620 315 G HN 0.730 nan 8.290 nan 0.000 0.511 316 D N 1.600 122.159 120.400 0.264 0.000 2.423 316 D HA 0.406 5.045 4.640 -0.001 0.000 0.238 316 D C 0.817 177.349 176.300 0.386 0.000 1.142 316 D CA 0.624 54.886 54.000 0.436 0.000 0.884 316 D CB 0.504 41.733 40.800 0.715 0.000 1.199 316 D HN 0.509 nan 8.370 nan 0.000 0.438 317 Q N 0.813 120.833 119.800 0.367 0.000 2.245 317 Q HA 0.624 4.963 4.340 -0.001 0.000 0.256 317 Q C -0.466 175.744 176.000 0.351 0.000 0.942 317 Q CA -0.664 55.295 55.803 0.260 0.000 0.896 317 Q CB 2.610 31.424 28.738 0.126 0.000 1.272 317 Q HN 0.451 nan 8.270 nan 0.000 0.442 318 I N 2.910 123.647 120.570 0.278 0.000 2.478 318 I HA 0.251 4.420 4.170 -0.001 0.000 0.287 318 I C -1.621 174.555 176.117 0.098 0.000 1.042 318 I CA -1.063 60.410 61.300 0.287 0.000 1.067 318 I CB 1.224 39.393 38.000 0.282 0.000 1.233 318 I HN 0.493 nan 8.210 nan 0.000 0.431 319 L N 8.343 129.632 121.223 0.111 0.000 2.331 319 L HA 0.426 4.765 4.340 -0.001 0.000 0.278 319 L C -1.090 175.781 176.870 0.002 0.000 1.106 319 L CA 0.247 55.101 54.840 0.024 0.000 0.824 319 L CB 0.893 42.990 42.059 0.063 0.000 1.142 319 L HN 0.542 nan 8.230 nan 0.000 0.443 320 L N 7.327 128.518 121.223 -0.054 0.000 2.495 320 L HA 0.376 4.715 4.340 -0.001 0.000 0.248 320 L C -2.184 174.727 176.870 0.068 0.000 1.229 320 L CA -1.684 53.079 54.840 -0.128 0.000 0.942 320 L CB 0.927 42.623 42.059 -0.605 0.000 1.242 320 L HN 0.488 nan 8.230 nan 0.000 0.484 321 P HA -0.018 nan 4.420 nan 0.000 0.254 321 P C 0.326 177.612 177.300 -0.024 0.000 1.186 321 P CA 0.248 63.349 63.100 0.002 0.000 0.868 321 P CB 0.644 32.378 31.700 0.057 0.000 0.856 322 Q N 2.615 122.399 119.800 -0.026 0.000 2.181 322 Q HA -0.191 4.148 4.340 -0.001 0.000 0.205 322 Q C 1.888 177.807 176.000 -0.136 0.000 0.980 322 Q CA 1.548 57.324 55.803 -0.046 0.000 0.862 322 Q CB -0.497 28.180 28.738 -0.101 0.000 0.905 322 Q HN 0.524 nan 8.270 nan 0.000 0.429 323 M N -0.368 119.087 119.600 -0.242 0.000 2.159 323 M HA -0.179 4.300 4.480 -0.001 0.000 0.263 323 M C 1.373 177.546 176.300 -0.212 0.000 1.063 323 M CA 1.482 56.601 55.300 -0.302 0.000 1.110 323 M CB 0.031 32.323 32.600 -0.515 0.000 1.374 323 M HN 0.285 nan 8.290 nan 0.000 0.411 324 L N -0.595 120.538 121.223 -0.151 0.000 2.156 324 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 324 L C 2.425 179.246 176.870 -0.082 0.000 1.095 324 L CA 0.682 55.466 54.840 -0.094 0.000 0.770 324 L CB -0.628 41.398 42.059 -0.054 0.000 0.914 324 L HN 0.302 nan 8.230 nan 0.000 0.439 325 S N 0.519 116.177 115.700 -0.070 0.000 2.359 325 S HA -0.196 4.273 4.470 -0.001 0.000 0.223 325 S C 1.984 176.551 174.600 -0.055 0.000 1.039 325 S CA 1.616 59.780 58.200 -0.060 0.000 1.042 325 S CB -0.724 62.446 63.200 -0.050 0.000 0.915 325 S HN 0.617 nan 8.310 nan 0.000 0.439 326 G N 0.630 109.401 108.800 -0.047 0.000 2.534 326 G HA2 0.015 3.975 3.960 -0.001 0.000 0.217 326 G HA3 0.015 3.975 3.960 -0.001 0.000 0.217 326 G C 1.113 175.968 174.900 -0.075 0.000 1.128 326 G CA 0.228 45.306 45.100 -0.037 0.000 0.784 326 G HN 0.456 nan 8.290 nan 0.000 0.542 327 L N 0.176 121.343 121.223 -0.093 0.000 2.567 327 L HA 0.170 4.509 4.340 -0.001 0.000 0.225 327 L C 0.534 177.361 176.870 -0.071 0.000 1.119 327 L CA -0.293 54.490 54.840 -0.095 0.000 0.871 327 L CB 0.078 42.076 42.059 -0.103 0.000 1.036 327 L HN 0.022 nan 8.230 nan 0.000 0.459 328 D N 1.833 122.193 120.400 -0.066 0.000 2.382 328 D HA -0.077 4.562 4.640 -0.001 0.000 0.259 328 D C 1.398 177.668 176.300 -0.050 0.000 1.224 328 D CA 0.095 54.058 54.000 -0.061 0.000 0.894 328 D CB 1.034 41.796 40.800 -0.064 0.000 1.127 328 D HN 0.231 nan 8.370 nan 0.000 0.487 329 E N 4.684 124.857 120.200 -0.044 0.000 2.265 329 E HA -0.227 4.122 4.350 -0.001 0.000 0.196 329 E C 1.150 177.731 176.600 -0.031 0.000 0.996 329 E CA 0.789 57.168 56.400 -0.034 0.000 0.832 329 E CB -0.197 29.486 29.700 -0.029 0.000 0.756 329 E HN 0.537 nan 8.360 nan 0.000 0.491 330 R N 0.441 120.919 120.500 -0.037 0.000 2.189 330 R HA 0.018 4.357 4.340 -0.001 0.000 0.218 330 R C 2.071 178.352 176.300 -0.031 0.000 1.074 330 R CA 1.246 57.325 56.100 -0.034 0.000 0.991 330 R CB 0.020 30.296 30.300 -0.041 0.000 0.883 330 R HN 0.320 nan 8.270 nan 0.000 0.457 331 E N -0.293 119.886 120.200 -0.035 0.000 2.201 331 E HA 0.089 4.439 4.350 -0.001 0.000 0.193 331 E C -0.125 176.461 176.600 -0.024 0.000 0.957 331 E CA 0.308 56.689 56.400 -0.032 0.000 0.858 331 E CB 0.502 30.178 29.700 -0.040 0.000 0.816 331 E HN 0.194 nan 8.360 nan 0.000 0.475 332 N N 0.503 119.188 118.700 -0.024 0.000 2.480 332 N HA 0.284 5.023 4.740 -0.001 0.000 0.289 332 N C -1.147 174.356 175.510 -0.012 0.000 1.073 332 N CA -0.181 52.859 53.050 -0.016 0.000 0.885 332 N CB 2.004 40.478 38.487 -0.021 0.000 1.421 332 N HN -0.016 nan 8.380 nan 0.000 0.503 333 A N 1.606 124.425 122.820 -0.002 0.000 2.498 333 A HA 0.455 4.775 4.320 -0.001 0.000 0.239 333 A C 1.028 178.620 177.584 0.012 0.000 1.068 333 A CA 0.491 52.529 52.037 0.002 0.000 0.766 333 A CB -0.173 18.831 19.000 0.006 0.000 1.003 333 A HN 1.215 nan 8.150 nan 0.000 0.497 334 A N 3.168 125.992 122.820 0.007 0.000 2.519 334 A HA -0.099 4.220 4.320 -0.001 0.000 0.297 334 A C -0.417 177.183 177.584 0.027 0.000 1.472 334 A CA 0.604 52.654 52.037 0.021 0.000 0.739 334 A CB -1.610 17.412 19.000 0.036 0.000 1.096 334 A HN 0.832 nan 8.150 nan 0.000 0.414 335 P HA -0.235 nan 4.420 nan 0.000 0.216 335 P C 1.316 178.565 177.300 -0.084 0.000 1.153 335 P CA 1.690 64.760 63.100 -0.049 0.000 0.858 335 P CB -0.127 31.540 31.700 -0.056 0.000 0.789 336 M N -1.724 117.842 119.600 -0.055 0.000 2.619 336 M HA 0.022 4.502 4.480 -0.001 0.000 0.251 336 M C 0.876 177.142 176.300 -0.058 0.000 1.106 336 M CA 0.335 55.585 55.300 -0.083 0.000 1.086 336 M CB -2.015 30.565 32.600 -0.033 0.000 1.465 336 M HN 0.049 nan 8.290 nan 0.000 0.506 337 H N 0.622 119.625 119.070 -0.112 0.000 2.620 337 H HA 0.380 4.936 4.556 -0.001 0.000 0.313 337 H C -0.983 174.258 175.328 -0.145 0.000 1.075 337 H CA -0.452 55.543 56.048 -0.089 0.000 1.397 337 H CB 0.783 30.521 29.762 -0.040 0.000 1.446 337 H HN -0.168 nan 8.280 nan 0.000 0.493 338 V N 6.047 125.580 119.914 -0.635 0.000 2.408 338 V HA 0.115 4.234 4.120 -0.001 0.000 0.267 338 V C -0.015 175.648 176.094 -0.718 0.000 1.047 338 V CA -0.155 61.744 62.300 -0.669 0.000 0.937 338 V CB 0.656 31.942 31.823 -0.895 0.000 0.999 338 V HN 0.819 nan 8.190 nan 0.000 0.472 339 D N 4.389 124.531 120.400 -0.430 0.000 2.421 339 D HA 0.335 4.974 4.640 -0.001 0.000 0.254 339 D C 0.475 176.797 176.300 0.036 0.000 1.238 339 D CA -0.574 53.290 54.000 -0.227 0.000 0.919 339 D CB 0.923 41.664 40.800 -0.097 0.000 1.152 339 D HN 0.211 nan 8.370 nan 0.000 0.552 340 F N 1.292 121.278 119.950 0.060 0.000 2.408 340 F HA -0.035 4.492 4.527 -0.001 0.000 0.300 340 F C 2.105 177.935 175.800 0.050 0.000 1.090 340 F CA 0.521 58.562 58.000 0.068 0.000 1.427 340 F CB -0.486 38.581 39.000 0.112 0.000 1.070 340 F HN 0.281 nan 8.300 nan 0.000 0.549 341 S N -0.865 114.960 115.700 0.207 0.000 2.572 341 S HA 0.090 4.559 4.470 -0.001 0.000 0.228 341 S C 0.822 175.481 174.600 0.098 0.000 0.963 341 S CA -0.547 57.733 58.200 0.134 0.000 0.939 341 S CB -0.225 63.037 63.200 0.103 0.000 0.804 341 S HN 0.184 nan 8.310 nan 0.000 0.480 342 R N 2.691 123.249 120.500 0.097 0.000 2.538 342 R HA 0.018 4.358 4.340 -0.001 0.000 0.282 342 R C 0.188 176.525 176.300 0.062 0.000 1.009 342 R CA 0.344 56.486 56.100 0.069 0.000 1.063 342 R CB 0.285 30.618 30.300 0.054 0.000 0.945 342 R HN 0.294 nan 8.270 nan 0.000 0.414 343 Q N 3.842 123.672 119.800 0.049 0.000 2.243 343 Q HA 0.074 4.414 4.340 -0.001 0.000 0.252 343 Q C -0.897 175.122 176.000 0.031 0.000 0.909 343 Q CA -0.299 55.528 55.803 0.040 0.000 0.922 343 Q CB 0.849 29.607 28.738 0.033 0.000 1.215 343 Q HN 0.669 nan 8.270 nan 0.000 0.427 344 K N 2.067 122.484 120.400 0.028 0.000 4.361 344 K HA -0.131 4.188 4.320 -0.001 0.000 0.294 344 K C -1.481 175.130 176.600 0.018 0.000 0.970 344 K CA -0.005 56.293 56.287 0.018 0.000 0.913 344 K CB -0.949 31.558 32.500 0.011 0.000 1.583 344 K HN 0.476 nan 8.250 nan 0.000 0.438 345 V N 2.752 122.684 119.914 0.030 0.000 2.397 345 V HA 0.054 4.173 4.120 -0.001 0.000 0.262 345 V C 0.699 176.802 176.094 0.014 0.000 1.047 345 V CA 0.211 62.538 62.300 0.045 0.000 1.003 345 V CB 1.241 33.117 31.823 0.089 0.000 1.037 345 V HN 0.512 nan 8.190 nan 0.000 0.480 346 S N 5.214 120.914 115.700 0.001 0.000 2.451 346 S HA 0.751 5.221 4.470 -0.001 0.000 0.301 346 S C -0.649 173.949 174.600 -0.004 0.000 1.116 346 S CA -0.499 57.671 58.200 -0.051 0.000 1.093 346 S CB 0.421 63.597 63.200 -0.041 0.000 1.017 346 S HN 1.114 nan 8.310 nan 0.000 0.482 347 H N 0.042 119.085 119.070 -0.044 0.000 2.950 347 H HA 0.497 5.052 4.556 -0.001 0.000 0.307 347 H C -0.574 174.719 175.328 -0.058 0.000 1.403 347 H CA -0.343 55.660 56.048 -0.075 0.000 1.145 347 H CB 0.672 30.371 29.762 -0.105 0.000 1.844 347 H HN 0.340 nan 8.280 nan 0.000 0.515 348 T N -2.295 112.364 114.554 0.175 0.000 3.487 348 T HA 0.173 4.522 4.350 -0.001 0.000 0.287 348 T C 0.465 175.212 174.700 0.079 0.000 1.004 348 T CA 0.132 62.304 62.100 0.120 0.000 0.977 348 T CB -0.440 68.441 68.868 0.022 0.000 1.180 348 T HN 0.615 nan 8.240 nan 0.000 0.490 349 T N 1.406 116.018 114.554 0.097 0.000 2.803 349 T HA -0.004 4.345 4.350 -0.001 0.000 0.269 349 T C 0.529 174.972 174.700 -0.428 0.000 1.052 349 T CA 1.393 63.270 62.100 -0.371 0.000 1.136 349 T CB -0.403 67.939 68.868 -0.875 0.000 0.864 349 T HN 0.506 nan 8.240 nan 0.000 0.467 350 F N 0.929 120.864 119.950 -0.026 0.000 2.660 350 F HA 0.467 4.994 4.527 -0.000 0.000 0.302 350 F C 1.595 177.349 175.800 -0.077 0.000 1.103 350 F CA -0.107 57.851 58.000 -0.069 0.000 1.340 350 F CB -0.264 38.697 39.000 -0.064 0.000 1.048 350 F HN 0.304 nan 8.300 nan 0.000 0.551 351 G N -0.160 108.660 108.800 0.033 0.000 2.549 351 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.404 351 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.404 351 G C -1.596 173.298 174.900 -0.010 0.000 1.292 351 G CA -0.752 44.282 45.100 -0.110 0.000 0.935 351 G HN 0.469 nan 8.290 nan 0.000 0.512 352 H N -1.063 117.850 119.070 -0.261 0.000 3.064 352 H HA 0.695 5.251 4.556 -0.001 0.000 0.352 352 H C 0.466 175.780 175.328 -0.025 0.000 1.260 352 H CA 1.784 57.783 56.048 -0.083 0.000 1.160 352 H CB 1.453 31.226 29.762 0.018 0.000 1.879 352 H HN 2.705 nan 8.280 nan 0.000 0.544 353 G N 0.709 109.287 108.800 -0.370 0.000 2.698 353 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.225 353 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.225 353 G C 1.078 175.940 174.900 -0.064 0.000 1.345 353 G CA 0.454 45.494 45.100 -0.100 0.000 0.871 353 G HN 1.428 nan 8.290 nan 0.000 0.540 354 S N -1.161 114.518 115.700 -0.035 0.000 2.465 354 S HA -0.130 4.339 4.470 -0.001 0.000 0.241 354 S C 1.366 175.808 174.600 -0.262 0.000 1.000 354 S CA 2.008 60.105 58.200 -0.171 0.000 0.964 354 S CB -0.309 62.721 63.200 -0.285 0.000 0.763 354 S HN 0.775 nan 8.310 nan 0.000 0.512 355 H N 0.280 119.337 119.070 -0.022 0.000 2.517 355 H HA 0.327 4.883 4.556 -0.001 0.000 0.282 355 H C 0.312 175.616 175.328 -0.039 0.000 1.023 355 H CA -0.429 55.609 56.048 -0.016 0.000 1.169 355 H CB -0.133 29.632 29.762 0.005 0.000 1.454 355 H HN 0.344 nan 8.280 nan 0.000 0.556 356 L N 1.883 123.113 121.223 0.011 0.000 2.640 356 L HA -0.101 4.238 4.340 -0.001 0.000 0.280 356 L C 0.496 177.364 176.870 -0.002 0.000 1.229 356 L CA 0.135 54.972 54.840 -0.005 0.000 0.919 356 L CB -0.127 41.912 42.059 -0.034 0.000 1.168 356 L HN 0.277 nan 8.230 nan 0.000 0.496 357 C N 9.089 128.398 119.300 0.016 0.000 2.298 357 C HA 0.052 4.511 4.460 -0.001 0.000 0.395 357 C C -0.603 174.309 174.990 -0.129 0.000 1.526 357 C CA -0.519 58.485 59.018 -0.022 0.000 1.458 357 C CB -0.430 27.332 27.740 0.036 0.000 2.506 357 C HN 0.867 nan 8.230 nan 0.000 0.604 358 P HA 0.131 nan 4.420 nan 0.000 0.245 358 P C 1.062 178.307 177.300 -0.092 0.000 1.203 358 P CA 1.228 64.290 63.100 -0.062 0.000 0.792 358 P CB 0.093 31.792 31.700 -0.001 0.000 0.997 359 G N 1.009 109.736 108.800 -0.121 0.000 3.042 359 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.212 359 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.212 359 G C 1.446 176.188 174.900 -0.262 0.000 1.166 359 G CA 0.033 45.066 45.100 -0.112 0.000 0.767 359 G HN 0.395 nan 8.290 nan 0.000 0.546 360 Q N -0.235 119.209 119.800 -0.594 0.000 2.226 360 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 360 Q C 1.724 177.274 176.000 -0.750 0.000 0.975 360 Q CA 1.190 56.321 55.803 -1.121 0.000 0.866 360 Q CB -0.463 27.040 28.738 -2.058 0.000 0.915 360 Q HN 0.463 nan 8.270 nan 0.000 0.440 361 H N 0.393 119.297 119.070 -0.276 0.000 2.395 361 H HA -0.027 4.528 4.556 -0.001 0.000 0.299 361 H C 2.115 177.397 175.328 -0.077 0.000 1.070 361 H CA 1.260 57.219 56.048 -0.148 0.000 1.356 361 H CB -0.056 29.642 29.762 -0.107 0.000 1.401 361 H HN 0.268 nan 8.280 nan 0.000 0.524 362 L N 1.243 122.479 121.223 0.022 0.000 2.056 362 L HA -0.011 4.329 4.340 -0.001 0.000 0.207 362 L C 2.510 179.395 176.870 0.024 0.000 1.078 362 L CA 1.685 56.540 54.840 0.026 0.000 0.749 362 L CB -0.814 41.257 42.059 0.019 0.000 0.901 362 L HN 0.149 nan 8.230 nan 0.000 0.433 363 A N -0.174 122.643 122.820 -0.006 0.000 1.865 363 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 363 A C 2.437 180.085 177.584 0.106 0.000 1.191 363 A CA 1.892 53.966 52.037 0.061 0.000 0.623 363 A CB -0.610 18.454 19.000 0.107 0.000 0.826 363 A HN 0.495 nan 8.150 nan 0.000 0.444 364 R N -1.246 119.295 120.500 0.068 0.000 2.096 364 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 364 R C 2.440 178.819 176.300 0.132 0.000 1.127 364 R CA 1.570 57.736 56.100 0.110 0.000 0.968 364 R CB -0.280 30.067 30.300 0.078 0.000 0.861 364 R HN 0.467 nan 8.270 nan 0.000 0.440 365 R N 1.680 122.249 120.500 0.116 0.000 2.081 365 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 365 R C 1.660 178.081 176.300 0.202 0.000 1.131 365 R CA 1.779 57.959 56.100 0.134 0.000 0.960 365 R CB -0.227 30.136 30.300 0.105 0.000 0.856 365 R HN 0.292 nan 8.270 nan 0.000 0.436 366 E N -0.298 120.029 120.200 0.212 0.000 2.106 366 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 366 E C 2.029 178.911 176.600 0.469 0.000 0.984 366 E CA 1.442 58.065 56.400 0.371 0.000 0.806 366 E CB -0.146 29.651 29.700 0.161 0.000 0.750 366 E HN 0.387 nan 8.360 nan 0.000 0.458 367 I N 0.910 121.681 120.570 0.334 0.000 2.233 367 I HA -0.240 3.930 4.170 -0.001 0.000 0.243 367 I C 2.377 178.644 176.117 0.251 0.000 1.093 367 I CA 0.999 62.498 61.300 0.333 0.000 1.380 367 I CB -0.144 38.059 38.000 0.337 0.000 1.067 367 I HN 0.072 nan 8.210 nan 0.000 0.413 368 I N 0.043 120.734 120.570 0.202 0.000 2.286 368 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 368 I C 2.479 178.682 176.117 0.144 0.000 1.115 368 I CA 1.084 62.471 61.300 0.145 0.000 1.392 368 I CB -0.222 37.848 38.000 0.116 0.000 1.065 368 I HN 0.036 nan 8.210 nan 0.000 0.418 369 V N 0.385 120.412 119.914 0.188 0.000 2.427 369 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 369 V C 2.473 178.642 176.094 0.124 0.000 1.051 369 V CA 2.293 64.694 62.300 0.169 0.000 1.048 369 V CB -0.795 31.179 31.823 0.252 0.000 0.666 369 V HN 0.455 nan 8.190 nan 0.000 0.456 370 T N 0.495 115.146 114.554 0.161 0.000 2.708 370 T HA -0.135 4.214 4.350 -0.001 0.000 0.266 370 T C 1.895 176.647 174.700 0.087 0.000 1.037 370 T CA 1.591 63.751 62.100 0.100 0.000 1.146 370 T CB -0.295 68.697 68.868 0.208 0.000 0.865 370 T HN 0.284 nan 8.240 nan 0.000 0.435 371 L N 0.456 121.739 121.223 0.099 0.000 2.012 371 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 371 L C 2.699 179.625 176.870 0.093 0.000 1.073 371 L CA 1.586 56.476 54.840 0.084 0.000 0.748 371 L CB -0.491 41.609 42.059 0.069 0.000 0.891 371 L HN 0.238 nan 8.230 nan 0.000 0.431 372 K N -0.389 120.058 120.400 0.078 0.000 2.002 372 K HA -0.153 4.167 4.320 -0.001 0.000 0.209 372 K C 2.064 178.692 176.600 0.048 0.000 1.048 372 K CA 1.208 57.531 56.287 0.060 0.000 0.930 372 K CB -0.119 32.414 32.500 0.055 0.000 0.714 372 K HN 0.203 nan 8.250 nan 0.000 0.438 373 E N 0.061 120.286 120.200 0.042 0.000 2.208 373 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 373 E C 1.615 178.192 176.600 -0.039 0.000 0.988 373 E CA 0.629 57.029 56.400 -0.000 0.000 0.828 373 E CB -0.138 29.559 29.700 -0.004 0.000 0.763 373 E HN 0.471 nan 8.360 nan 0.000 0.478 374 W N 1.323 122.509 121.300 -0.189 0.000 2.444 374 W HA -0.039 4.621 4.660 -0.001 0.000 0.308 374 W C 1.736 178.128 176.519 -0.211 0.000 1.183 374 W CA 0.763 57.934 57.345 -0.290 0.000 1.340 374 W CB -0.343 28.876 29.460 -0.402 0.000 1.138 374 W HN 0.003 nan 8.180 nan 0.000 0.510 375 L N 0.502 121.831 121.223 0.177 0.000 2.191 375 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 375 L C 2.286 179.162 176.870 0.011 0.000 1.103 375 L CA 1.530 56.457 54.840 0.144 0.000 0.769 375 L CB -1.114 41.044 42.059 0.165 0.000 0.908 375 L HN -0.119 nan 8.230 nan 0.000 0.438 376 T N -0.761 113.774 114.554 -0.031 0.000 2.904 376 T HA -0.090 4.259 4.350 -0.001 0.000 0.267 376 T C 2.017 176.650 174.700 -0.111 0.000 1.059 376 T CA 1.138 63.207 62.100 -0.052 0.000 1.137 376 T CB 0.024 68.868 68.868 -0.041 0.000 0.879 376 T HN 0.353 nan 8.240 nan 0.000 0.467 377 R N -0.172 120.200 120.500 -0.212 0.000 2.195 377 R HA 0.358 4.697 4.340 -0.001 0.000 0.197 377 R C 0.448 176.515 176.300 -0.389 0.000 0.990 377 R CA 0.506 56.436 56.100 -0.282 0.000 1.048 377 R CB 0.563 30.659 30.300 -0.341 0.000 0.997 377 R HN 0.287 nan 8.270 nan 0.000 0.502 378 I N 2.830 123.066 120.570 -0.558 0.000 2.833 378 I HA 0.181 4.350 4.170 -0.001 0.000 0.286 378 I C -1.887 174.125 176.117 -0.175 0.000 1.287 378 I CA -1.606 59.313 61.300 -0.635 0.000 1.046 378 I CB 1.845 38.988 38.000 -1.429 0.000 1.612 378 I HN -0.113 nan 8.210 nan 0.000 0.585 379 P HA -0.103 nan 4.420 nan 0.000 0.219 379 P C 0.222 177.617 177.300 0.159 0.000 1.150 379 P CA 1.294 64.459 63.100 0.108 0.000 0.814 379 P CB 0.440 32.161 31.700 0.034 0.000 0.787 380 D N -0.166 120.326 120.400 0.152 0.000 2.408 380 D HA 0.435 5.075 4.640 -0.001 0.000 0.243 380 D C -0.911 175.567 176.300 0.297 0.000 1.075 380 D CA -0.752 53.312 54.000 0.107 0.000 0.832 380 D CB 0.724 41.567 40.800 0.072 0.000 1.162 380 D HN -0.056 nan 8.370 nan 0.000 0.515 381 F N 0.231 120.246 119.950 0.110 0.000 2.719 381 F HA 0.740 5.266 4.527 -0.001 0.000 0.309 381 F C -1.164 174.713 175.800 0.129 0.000 1.138 381 F CA -0.905 57.222 58.000 0.211 0.000 0.943 381 F CB 0.910 40.066 39.000 0.259 0.000 1.304 381 F HN 0.078 nan 8.300 nan 0.000 0.445 382 S N 1.307 117.174 115.700 0.279 0.000 2.685 382 S HA 0.662 5.132 4.470 -0.001 0.000 0.282 382 S C -1.114 173.590 174.600 0.173 0.000 1.159 382 S CA -0.866 57.397 58.200 0.105 0.000 0.833 382 S CB 1.822 65.052 63.200 0.049 0.000 1.151 382 S HN 0.619 nan 8.310 nan 0.000 0.485 383 I N 2.019 122.640 120.570 0.084 0.000 2.588 383 I HA 0.232 4.401 4.170 -0.001 0.000 0.283 383 I C 1.060 177.221 176.117 0.074 0.000 1.119 383 I CA -0.335 61.013 61.300 0.080 0.000 1.419 383 I CB 0.104 38.126 38.000 0.037 0.000 1.394 383 I HN 0.852 nan 8.210 nan 0.000 0.562 384 A N 9.582 132.448 122.820 0.076 0.000 2.561 384 A HA 0.197 4.517 4.320 -0.001 0.000 0.234 384 A C -1.909 175.695 177.584 0.033 0.000 1.055 384 A CA -0.695 51.372 52.037 0.051 0.000 0.756 384 A CB -0.905 18.120 19.000 0.043 0.000 0.986 384 A HN 0.565 nan 8.150 nan 0.000 0.505 385 P HA 0.110 nan 4.420 nan 0.000 0.262 385 P C 0.964 178.272 177.300 0.013 0.000 1.182 385 P CA 1.469 64.578 63.100 0.015 0.000 0.761 385 P CB 0.599 32.304 31.700 0.009 0.000 0.795 386 G N 2.084 110.891 108.800 0.012 0.000 2.234 386 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 386 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 386 G C 0.436 175.344 174.900 0.013 0.000 0.987 386 G CA 0.189 45.296 45.100 0.010 0.000 0.625 386 G HN 0.914 nan 8.290 nan 0.000 0.532 387 A N 0.173 123.004 122.820 0.018 0.000 2.477 387 A HA 0.601 4.921 4.320 -0.001 0.000 0.246 387 A C 0.361 177.956 177.584 0.019 0.000 1.078 387 A CA 0.478 52.528 52.037 0.022 0.000 0.770 387 A CB 0.354 19.372 19.000 0.031 0.000 1.011 387 A HN 0.342 nan 8.150 nan 0.000 0.494 388 Q N 2.152 121.962 119.800 0.018 0.000 2.327 388 Q HA 0.332 4.671 4.340 -0.001 0.000 0.270 388 Q C -0.688 175.320 176.000 0.014 0.000 1.022 388 Q CA -0.572 55.238 55.803 0.011 0.000 0.773 388 Q CB 1.556 30.298 28.738 0.007 0.000 1.251 388 Q HN 0.628 nan 8.270 nan 0.000 0.457 389 I N 2.523 123.098 120.570 0.009 0.000 2.471 389 I HA 0.101 4.271 4.170 -0.001 0.000 0.286 389 I C 0.640 176.750 176.117 -0.012 0.000 1.079 389 I CA 0.168 61.482 61.300 0.023 0.000 1.398 389 I CB 0.047 38.076 38.000 0.048 0.000 1.403 389 I HN 0.380 nan 8.210 nan 0.000 0.530 390 Q N 5.964 125.795 119.800 0.050 0.000 2.274 390 Q HA 0.475 4.814 4.340 -0.001 0.000 0.260 390 Q C -0.781 175.353 176.000 0.223 0.000 0.974 390 Q CA -0.602 55.238 55.803 0.062 0.000 0.876 390 Q CB 2.356 31.133 28.738 0.064 0.000 1.297 390 Q HN 0.596 nan 8.270 nan 0.000 0.446 391 H N 0.362 119.494 119.070 0.105 0.000 2.595 391 H HA 0.517 5.072 4.556 -0.001 0.000 0.346 391 H C -0.574 174.837 175.328 0.138 0.000 1.181 391 H CA -1.159 54.975 56.048 0.144 0.000 1.242 391 H CB 1.452 31.371 29.762 0.262 0.000 1.652 391 H HN 0.126 nan 8.280 nan 0.000 0.548 392 K N 0.876 121.441 120.400 0.275 0.000 2.422 392 K HA 0.350 4.670 4.320 -0.001 0.000 0.251 392 K C -0.877 175.870 176.600 0.245 0.000 0.933 392 K CA -0.603 55.811 56.287 0.210 0.000 0.798 392 K CB 2.652 35.238 32.500 0.143 0.000 1.238 392 K HN 0.478 nan 8.250 nan 0.000 0.428 393 S N 0.108 115.957 115.700 0.249 0.000 2.578 393 S HA 0.909 5.379 4.470 -0.001 0.000 0.301 393 S C -0.246 174.500 174.600 0.245 0.000 1.091 393 S CA 0.050 58.429 58.200 0.299 0.000 1.032 393 S CB 1.237 64.668 63.200 0.384 0.000 1.064 393 S HN 0.812 nan 8.310 nan 0.000 0.508 394 G N 2.303 111.213 108.800 0.184 0.000 2.364 394 G HA2 0.217 4.176 3.960 -0.001 0.000 0.286 394 G HA3 0.217 4.176 3.960 -0.001 0.000 0.286 394 G C 0.160 175.019 174.900 -0.068 0.000 1.241 394 G CA -0.402 44.728 45.100 0.050 0.000 0.887 394 G HN 0.541 nan 8.290 nan 0.000 0.484 395 I N -0.012 120.500 120.570 -0.096 0.000 2.361 395 I HA 0.027 4.197 4.170 -0.001 0.000 0.251 395 I C 0.786 176.823 176.117 -0.135 0.000 1.133 395 I CA 1.465 62.627 61.300 -0.231 0.000 1.413 395 I CB -0.680 37.076 38.000 -0.406 0.000 1.073 395 I HN 0.033 nan 8.210 nan 0.000 0.424 396 V N 0.619 120.512 119.914 -0.034 0.000 2.525 396 V HA 0.280 4.399 4.120 -0.001 0.000 0.299 396 V C 0.112 176.236 176.094 0.051 0.000 1.034 396 V CA -0.589 61.707 62.300 -0.007 0.000 0.863 396 V CB 1.891 33.734 31.823 0.032 0.000 0.999 396 V HN 0.070 nan 8.190 nan 0.000 0.423 397 S N 2.426 118.163 115.700 0.062 0.000 2.632 397 S HA 0.871 5.340 4.470 -0.001 0.000 0.267 397 S C 0.450 175.212 174.600 0.270 0.000 1.276 397 S CA 0.126 58.432 58.200 0.176 0.000 0.998 397 S CB 1.704 64.997 63.200 0.154 0.000 0.953 397 S HN 1.157 nan 8.310 nan 0.000 0.547 398 G N -0.422 108.494 108.800 0.194 0.000 2.663 398 G HA2 0.562 4.522 3.960 -0.001 0.000 0.299 398 G HA3 0.562 4.522 3.960 -0.001 0.000 0.299 398 G C -1.839 172.836 174.900 -0.375 0.000 1.372 398 G CA -0.512 44.490 45.100 -0.163 0.000 0.781 398 G HN 0.611 nan 8.290 nan 0.000 0.491 399 V N 0.773 120.376 119.914 -0.519 0.000 2.384 399 V HA 0.279 4.398 4.120 -0.001 0.000 0.287 399 V C 1.164 177.200 176.094 -0.095 0.000 1.020 399 V CA -0.311 61.800 62.300 -0.315 0.000 0.850 399 V CB 1.377 32.941 31.823 -0.432 0.000 0.987 399 V HN 0.830 nan 8.190 nan 0.000 0.436 400 Q N 4.147 123.958 119.800 0.018 0.000 2.084 400 Q HA 0.109 4.448 4.340 -0.001 0.000 0.202 400 Q C 0.558 176.573 176.000 0.026 0.000 0.978 400 Q CA 1.733 57.555 55.803 0.032 0.000 0.844 400 Q CB 0.178 28.952 28.738 0.061 0.000 0.898 400 Q HN 0.988 nan 8.270 nan 0.000 0.426 401 A N -0.866 121.976 122.820 0.037 0.000 2.589 401 A HA 0.583 4.902 4.320 -0.001 0.000 0.296 401 A C -2.019 175.601 177.584 0.060 0.000 1.062 401 A CA -0.625 51.440 52.037 0.046 0.000 0.686 401 A CB 1.249 20.279 19.000 0.049 0.000 1.282 401 A HN 0.167 nan 8.150 nan 0.000 0.404 402 L N 2.274 123.549 121.223 0.087 0.000 2.489 402 L HA 0.517 4.856 4.340 -0.001 0.000 0.257 402 L C -2.844 174.105 176.870 0.133 0.000 1.215 402 L CA -1.473 53.425 54.840 0.097 0.000 0.915 402 L CB 1.550 43.669 42.059 0.100 0.000 1.146 402 L HN 0.336 nan 8.230 nan 0.000 0.494 403 P HA 0.313 nan 4.420 nan 0.000 0.276 403 P C -0.918 176.465 177.300 0.139 0.000 1.264 403 P CA 0.209 63.377 63.100 0.114 0.000 0.769 403 P CB 0.672 32.416 31.700 0.074 0.000 0.840 404 L N 3.716 125.062 121.223 0.206 0.000 2.333 404 L HA 0.789 5.128 4.340 -0.001 0.000 0.269 404 L C 0.202 177.231 176.870 0.265 0.000 1.010 404 L CA -1.208 53.812 54.840 0.299 0.000 0.818 404 L CB 2.086 44.403 42.059 0.430 0.000 1.306 404 L HN 0.155 nan 8.230 nan 0.000 0.430 405 V N -1.304 118.799 119.914 0.315 0.000 3.049 405 V HA 0.814 4.933 4.120 -0.001 0.000 0.309 405 V C -1.729 174.594 176.094 0.381 0.000 1.148 405 V CA -0.594 61.771 62.300 0.108 0.000 0.990 405 V CB 1.796 33.629 31.823 0.016 0.000 1.039 405 V HN 0.989 nan 8.190 nan 0.000 0.430 406 W N 0.715 122.083 121.300 0.114 0.000 3.059 406 W HA 0.724 5.383 4.660 -0.001 0.000 0.329 406 W C -1.796 174.759 176.519 0.058 0.000 1.246 406 W CA -0.646 56.765 57.345 0.110 0.000 1.190 406 W CB 0.870 30.423 29.460 0.156 0.000 1.423 406 W HN 0.703 nan 8.180 nan 0.000 0.571 407 D N 2.211 122.778 120.400 0.279 0.000 2.316 407 D HA 0.329 4.968 4.640 -0.001 0.000 0.245 407 D C -1.455 175.000 176.300 0.259 0.000 1.171 407 D CA -2.346 51.744 54.000 0.150 0.000 0.856 407 D CB 1.910 42.777 40.800 0.112 0.000 1.090 407 D HN 0.070 nan 8.370 nan 0.000 0.476 408 P HA -0.157 nan 4.420 nan 0.000 0.217 408 P C 0.954 178.340 177.300 0.144 0.000 1.148 408 P CA 1.476 64.704 63.100 0.213 0.000 0.828 408 P CB 0.205 31.959 31.700 0.090 0.000 0.783 409 A N -0.508 122.370 122.820 0.096 0.000 2.024 409 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 409 A C 2.128 179.750 177.584 0.062 0.000 1.164 409 A CA 2.283 54.358 52.037 0.063 0.000 0.643 409 A CB -1.847 17.180 19.000 0.046 0.000 0.806 409 A HN 0.366 nan 8.150 nan 0.000 0.451 410 T N -2.108 112.500 114.554 0.089 0.000 3.113 410 T HA 0.087 4.436 4.350 -0.001 0.000 0.256 410 T C 0.945 175.664 174.700 0.031 0.000 1.131 410 T CA 0.864 63.002 62.100 0.065 0.000 1.074 410 T CB -1.082 67.838 68.868 0.087 0.000 0.944 410 T HN 0.572 nan 8.240 nan 0.000 0.516 411 T N 0.387 114.961 114.554 0.033 0.000 2.882 411 T HA 0.532 4.881 4.350 -0.001 0.000 0.287 411 T C -0.547 174.125 174.700 -0.046 0.000 1.014 411 T CA -0.879 61.193 62.100 -0.047 0.000 1.049 411 T CB 1.218 70.050 68.868 -0.059 0.000 1.001 411 T HN 0.364 nan 8.240 nan 0.000 0.525 412 K N 0.561 120.910 120.400 -0.085 0.000 2.375 412 K HA 0.731 5.050 4.320 -0.001 0.000 0.249 412 K C -0.859 175.695 176.600 -0.077 0.000 0.942 412 K CA -1.117 55.132 56.287 -0.063 0.000 0.806 412 K CB 2.470 34.937 32.500 -0.055 0.000 1.227 412 K HN 0.811 nan 8.250 nan 0.000 0.430 413 A N 1.687 124.476 122.820 -0.051 0.000 2.340 413 A HA 0.728 5.047 4.320 -0.001 0.000 0.331 413 A C -0.556 177.006 177.584 -0.038 0.000 1.140 413 A CA -0.633 51.375 52.037 -0.049 0.000 0.801 413 A CB 1.053 20.033 19.000 -0.032 0.000 1.234 413 A HN 0.394 nan 8.150 nan 0.000 0.469 414 V N 0.000 119.892 119.914 -0.036 0.000 2.409 414 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 414 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 414 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556