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 1dz4_1_B DATA FIRST_RESID 10 DATA SEQUENCE NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN VPDLVWTRCN DATA SEQUENCE GGHWIATRGQ LIREAYEDYR HFSSECPFIP REAGEAYDFI PTSMDPPEQR DATA SEQUENCE QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN FTEDYAEPFP DATA SEQUENCE IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA LYDYLIPIIE DATA SEQUENCE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGLLLVGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIQRPE RIPAACEELL RRFSLVADGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENACPMHVD FSRQKVSHTT FGHGSHLCLG DATA SEQUENCE QHLARREIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKAV 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.498 175.510 -0.021 0.000 1.280 10 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 10 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 11 L N 1.407 122.619 121.223 -0.018 0.000 2.265 11 L HA 0.827 5.171 4.340 0.007 0.000 0.289 11 L C 0.348 177.223 176.870 0.008 0.000 1.033 11 L CA -1.155 53.676 54.840 -0.015 0.000 0.814 11 L CB 0.852 42.900 42.059 -0.019 0.000 1.203 11 L HN 0.412 nan 8.230 nan 0.000 0.423 12 A N 6.548 129.383 122.820 0.024 0.000 2.440 12 A HA 0.604 4.928 4.320 0.007 0.000 0.251 12 A C -2.125 175.498 177.584 0.065 0.000 1.089 12 A CA -0.980 51.087 52.037 0.050 0.000 0.779 12 A CB -0.556 18.489 19.000 0.076 0.000 1.022 12 A HN 0.567 nan 8.150 nan 0.000 0.492 13 P HA 0.079 nan 4.420 nan 0.000 0.262 13 P C -0.285 177.026 177.300 0.018 0.000 1.182 13 P CA -0.127 62.987 63.100 0.024 0.000 0.761 13 P CB 0.209 31.917 31.700 0.013 0.000 0.795 14 L N 7.100 128.307 121.223 -0.026 0.000 2.513 14 L HA 0.191 4.535 4.340 0.007 0.000 0.272 14 L C -2.041 174.702 176.870 -0.212 0.000 1.187 14 L CA -1.236 53.520 54.840 -0.141 0.000 0.895 14 L CB -0.689 41.268 42.059 -0.169 0.000 1.147 14 L HN 0.327 nan 8.230 nan 0.000 0.483 15 P HA 0.133 nan 4.420 nan 0.000 0.269 15 P C -2.120 175.022 177.300 -0.264 0.000 1.215 15 P CA -0.865 62.080 63.100 -0.259 0.000 0.780 15 P CB 0.129 31.609 31.700 -0.367 0.000 0.898 16 P HA -0.216 nan 4.420 nan 0.000 0.216 16 P C 1.236 178.509 177.300 -0.045 0.000 1.150 16 P CA 1.530 64.600 63.100 -0.051 0.000 0.843 16 P CB -0.443 31.265 31.700 0.013 0.000 0.787 17 H N -1.858 117.146 119.070 -0.111 0.000 2.547 17 H HA 0.087 4.647 4.556 0.007 0.000 0.272 17 H C 0.045 175.322 175.328 -0.086 0.000 0.989 17 H CA 0.324 56.332 56.048 -0.067 0.000 1.214 17 H CB -0.839 28.914 29.762 -0.016 0.000 1.389 17 H HN -0.060 nan 8.280 nan 0.000 0.577 18 V N 4.400 123.912 119.914 -0.670 0.000 2.406 18 V HA 0.198 4.322 4.120 0.007 0.000 0.272 18 V C -2.061 173.832 176.094 -0.336 0.000 1.043 18 V CA -1.686 60.224 62.300 -0.650 0.000 0.915 18 V CB 1.295 32.285 31.823 -1.387 0.000 0.988 18 V HN 0.196 nan 8.190 nan 0.000 0.466 19 P HA 0.173 nan 4.420 nan 0.000 0.268 19 P C 0.387 177.601 177.300 -0.143 0.000 1.204 19 P CA -0.158 62.888 63.100 -0.089 0.000 0.768 19 P CB 0.835 32.491 31.700 -0.073 0.000 0.842 20 E N 1.285 121.464 120.200 -0.035 0.000 2.160 20 E HA -0.229 4.125 4.350 0.007 0.000 0.195 20 E C 1.691 178.308 176.600 0.028 0.000 0.991 20 E CA 1.393 57.785 56.400 -0.014 0.000 0.810 20 E CB -0.671 29.045 29.700 0.027 0.000 0.742 20 E HN 0.622 nan 8.360 nan 0.000 0.466 21 H N -0.303 118.782 119.070 0.024 0.000 2.546 21 H HA 0.048 4.608 4.556 0.007 0.000 0.277 21 H C 1.389 176.766 175.328 0.082 0.000 1.004 21 H CA 0.661 56.736 56.048 0.046 0.000 1.231 21 H CB -0.197 29.588 29.762 0.038 0.000 1.382 21 H HN 0.204 nan 8.280 nan 0.000 0.580 22 L N 1.385 122.404 121.223 -0.340 0.000 2.607 22 L HA 0.167 4.511 4.340 0.007 0.000 0.228 22 L C 0.215 177.131 176.870 0.075 0.000 1.123 22 L CA -0.257 54.512 54.840 -0.118 0.000 0.890 22 L CB 0.601 42.608 42.059 -0.086 0.000 1.103 22 L HN -0.021 nan 8.230 nan 0.000 0.468 23 V N 0.942 120.898 119.914 0.070 0.000 2.521 23 V HA 0.017 4.141 4.120 0.007 0.000 0.286 23 V C -0.514 175.688 176.094 0.180 0.000 1.034 23 V CA 0.259 62.638 62.300 0.133 0.000 1.045 23 V CB 0.779 32.647 31.823 0.075 0.000 0.974 23 V HN 0.080 nan 8.190 nan 0.000 0.480 24 F N 4.248 124.208 119.950 0.016 0.000 2.745 24 F HA 0.427 4.958 4.527 0.007 0.000 0.343 24 F C 0.033 175.819 175.800 -0.022 0.000 1.196 24 F CA -0.911 57.090 58.000 0.001 0.000 1.021 24 F CB 1.482 40.482 39.000 -0.000 0.000 1.297 24 F HN 0.503 nan 8.300 nan 0.000 0.486 25 D N 6.742 127.056 120.400 -0.145 0.000 2.688 25 D HA 0.016 4.661 4.640 0.007 0.000 0.228 25 D C -0.319 175.944 176.300 -0.062 0.000 1.116 25 D CA 0.295 54.237 54.000 -0.097 0.000 1.023 25 D CB -0.163 40.556 40.800 -0.135 0.000 1.100 25 D HN 0.287 nan 8.370 nan 0.000 0.487 26 F N 1.903 121.824 119.950 -0.048 0.000 2.456 26 F HA 0.109 4.640 4.527 0.007 0.000 0.358 26 F C 0.447 176.147 175.800 -0.166 0.000 1.095 26 F CA -0.574 57.389 58.000 -0.061 0.000 1.216 26 F CB 0.793 39.798 39.000 0.007 0.000 1.125 26 F HN -0.101 nan 8.300 nan 0.000 0.549 27 D N 7.166 127.080 120.400 -0.809 0.000 2.392 27 D HA 0.112 4.757 4.640 0.007 0.000 0.228 27 D C 0.837 176.615 176.300 -0.870 0.000 1.074 27 D CA -0.489 53.172 54.000 -0.566 0.000 0.838 27 D CB 1.079 41.672 40.800 -0.344 0.000 1.067 27 D HN 0.745 nan 8.370 nan 0.000 0.511 28 M N 2.159 121.430 119.600 -0.548 0.000 2.549 28 M HA -0.051 4.434 4.480 0.007 0.000 0.260 28 M C 0.034 176.101 176.300 -0.389 0.000 1.076 28 M CA 1.152 56.158 55.300 -0.490 0.000 1.090 28 M CB -0.088 32.397 32.600 -0.191 0.000 1.418 28 M HN 0.193 nan 8.290 nan 0.000 0.486 29 Y N 0.627 120.867 120.300 -0.100 0.000 2.458 29 Y HA 0.326 4.881 4.550 0.009 0.000 0.256 29 Y C 0.489 176.354 175.900 -0.059 0.000 1.159 29 Y CA -0.193 57.894 58.100 -0.022 0.000 1.261 29 Y CB 0.433 38.885 38.460 -0.013 0.000 1.119 29 Y HN 0.479 nan 8.280 nan 0.000 0.524 30 N N 0.784 119.447 118.700 -0.063 0.000 2.725 30 N HA 0.090 4.834 4.740 0.007 0.000 0.225 30 N C -3.273 172.104 175.510 -0.221 0.000 1.465 30 N CA -0.998 52.006 53.050 -0.077 0.000 0.830 30 N CB 0.889 39.358 38.487 -0.029 0.000 1.460 30 N HN -0.187 nan 8.380 nan 0.000 0.538 31 P HA 0.040 nan 4.420 nan 0.000 0.268 31 P C 1.071 178.243 177.300 -0.214 0.000 1.205 31 P CA 0.074 62.880 63.100 -0.490 0.000 0.771 31 P CB 1.419 32.787 31.700 -0.554 0.000 0.858 32 S N 1.924 117.507 115.700 -0.196 0.000 2.383 32 S HA -0.217 4.257 4.470 0.007 0.000 0.229 32 S C 1.304 175.885 174.600 -0.031 0.000 1.030 32 S CA 1.250 59.395 58.200 -0.091 0.000 1.002 32 S CB -0.955 62.195 63.200 -0.083 0.000 0.829 32 S HN 0.660 nan 8.310 nan 0.000 0.467 33 N N 0.322 119.027 118.700 0.009 0.000 2.346 33 N HA 0.112 4.856 4.740 0.007 0.000 0.225 33 N C 1.144 176.687 175.510 0.056 0.000 1.144 33 N CA -0.079 52.995 53.050 0.041 0.000 0.837 33 N CB -0.085 38.446 38.487 0.072 0.000 1.069 33 N HN 0.296 nan 8.380 nan 0.000 0.487 34 L N 1.167 122.417 121.223 0.046 0.000 2.127 34 L HA -0.164 4.181 4.340 0.007 0.000 0.211 34 L C 2.291 179.195 176.870 0.056 0.000 1.089 34 L CA 1.701 56.590 54.840 0.081 0.000 0.757 34 L CB -0.724 41.378 42.059 0.071 0.000 0.899 34 L HN 0.259 nan 8.230 nan 0.000 0.434 35 S N -1.289 114.426 115.700 0.026 0.000 2.507 35 S HA -0.016 4.458 4.470 0.007 0.000 0.235 35 S C 1.867 176.463 174.600 -0.006 0.000 0.988 35 S CA 0.584 58.785 58.200 0.001 0.000 0.944 35 S CB -0.662 62.539 63.200 0.002 0.000 0.762 35 S HN 0.465 nan 8.310 nan 0.000 0.526 36 A N 0.956 123.789 122.820 0.021 0.000 2.218 36 A HA 0.598 4.922 4.320 0.007 0.000 0.209 36 A C 1.178 178.785 177.584 0.038 0.000 1.168 36 A CA 0.318 52.372 52.037 0.028 0.000 0.804 36 A CB -0.656 18.371 19.000 0.046 0.000 0.834 36 A HN 1.542 nan 8.150 nan 0.000 0.482 37 G N -2.328 106.493 108.800 0.035 0.000 2.627 37 G HA2 0.118 4.083 3.960 0.007 0.000 0.680 37 G HA3 0.118 4.083 3.960 0.007 0.000 0.680 37 G C 0.355 175.434 174.900 0.299 0.000 1.341 37 G CA -0.166 44.998 45.100 0.107 0.000 0.835 37 G HN 0.829 nan 8.290 nan 0.000 0.643 38 V N 1.295 121.563 119.914 0.591 0.000 2.427 38 V HA -0.118 4.007 4.120 0.007 0.000 0.248 38 V C 2.653 178.963 176.094 0.360 0.000 1.051 38 V CA 3.268 65.843 62.300 0.459 0.000 1.048 38 V CB -0.279 31.819 31.823 0.459 0.000 0.666 38 V HN 0.792 nan 8.190 nan 0.000 0.456 39 Q N 0.114 120.011 119.800 0.161 0.000 2.084 39 Q HA -0.221 4.123 4.340 0.007 0.000 0.202 39 Q C 2.081 178.162 176.000 0.136 0.000 0.978 39 Q CA 2.238 58.069 55.803 0.046 0.000 0.844 39 Q CB -0.329 28.333 28.738 -0.126 0.000 0.898 39 Q HN 0.693 nan 8.270 nan 0.000 0.426 40 E N 0.220 120.502 120.200 0.137 0.000 2.110 40 E HA -0.147 4.207 4.350 0.007 0.000 0.193 40 E C 1.823 178.520 176.600 0.160 0.000 0.988 40 E CA 1.247 57.714 56.400 0.112 0.000 0.804 40 E CB -0.360 29.395 29.700 0.092 0.000 0.745 40 E HN 0.413 nan 8.360 nan 0.000 0.458 41 A N -0.110 122.849 122.820 0.231 0.000 1.902 41 A HA -0.162 4.163 4.320 0.007 0.000 0.217 41 A C 1.780 179.548 177.584 0.308 0.000 1.181 41 A CA 1.268 53.448 52.037 0.238 0.000 0.623 41 A CB -0.964 18.172 19.000 0.226 0.000 0.818 41 A HN 0.367 nan 8.150 nan 0.000 0.443 42 W N -0.348 121.056 121.300 0.174 0.000 2.436 42 W HA 0.120 4.784 4.660 0.006 0.000 0.284 42 W C 2.558 179.014 176.519 -0.105 0.000 1.225 42 W CA 1.059 58.436 57.345 0.054 0.000 1.271 42 W CB -0.210 29.250 29.460 -0.000 0.000 1.114 42 W HN 0.352 nan 8.180 nan 0.000 0.559 43 A N 0.452 123.367 122.820 0.159 0.000 2.216 43 A HA -0.071 4.253 4.320 0.007 0.000 0.214 43 A C 1.964 179.549 177.584 0.001 0.000 1.160 43 A CA 1.527 53.584 52.037 0.033 0.000 0.725 43 A CB -1.201 17.807 19.000 0.014 0.000 0.784 43 A HN 0.265 nan 8.150 nan 0.000 0.472 44 V N -2.295 117.645 119.914 0.043 0.000 2.720 44 V HA -0.182 3.942 4.120 0.007 0.000 0.256 44 V C 1.914 177.962 176.094 -0.077 0.000 1.082 44 V CA 1.899 64.235 62.300 0.059 0.000 1.101 44 V CB -0.927 31.014 31.823 0.196 0.000 0.693 44 V HN 0.464 nan 8.190 nan 0.000 0.479 45 L N -0.319 120.745 121.223 -0.265 0.000 2.549 45 L HA -0.001 4.344 4.340 0.007 0.000 0.229 45 L C 2.422 179.093 176.870 -0.333 0.000 1.158 45 L CA 1.198 55.733 54.840 -0.510 0.000 0.842 45 L CB -0.396 41.321 42.059 -0.570 0.000 0.952 45 L HN 0.435 nan 8.230 nan 0.000 0.452 46 Q N -0.788 118.900 119.800 -0.186 0.000 2.179 46 Q HA 0.145 4.490 4.340 0.007 0.000 0.213 46 Q C -0.065 175.884 176.000 -0.085 0.000 0.833 46 Q CA -0.197 55.528 55.803 -0.129 0.000 0.990 46 Q CB 0.762 29.441 28.738 -0.099 0.000 1.132 46 Q HN 0.452 nan 8.270 nan 0.000 0.493 47 E N 0.617 120.774 120.200 -0.070 0.000 2.409 47 E HA -0.031 4.323 4.350 0.007 0.000 0.257 47 E C 0.986 177.572 176.600 -0.023 0.000 1.150 47 E CA 0.352 56.739 56.400 -0.023 0.000 0.942 47 E CB 0.751 30.464 29.700 0.021 0.000 0.979 47 E HN 0.189 nan 8.360 nan 0.000 0.447 48 S N 1.491 117.188 115.700 -0.005 0.000 2.387 48 S HA -0.241 4.234 4.470 0.007 0.000 0.230 48 S C 0.981 175.582 174.600 0.001 0.000 1.035 48 S CA 1.666 59.863 58.200 -0.005 0.000 1.014 48 S CB -0.271 62.930 63.200 0.001 0.000 0.836 48 S HN 0.496 nan 8.310 nan 0.000 0.466 49 N N 0.580 119.292 118.700 0.019 0.000 2.251 49 N HA 0.307 5.051 4.740 0.007 0.000 0.217 49 N C -1.169 174.363 175.510 0.036 0.000 1.124 49 N CA -0.195 52.874 53.050 0.031 0.000 0.843 49 N CB 0.981 39.497 38.487 0.048 0.000 1.024 49 N HN 0.179 nan 8.380 nan 0.000 0.501 50 V N 2.379 122.289 119.914 -0.007 0.000 2.439 50 V HA 0.336 4.460 4.120 0.007 0.000 0.282 50 V C -1.675 174.380 176.094 -0.066 0.000 1.039 50 V CA -1.586 60.678 62.300 -0.060 0.000 0.913 50 V CB 1.069 32.759 31.823 -0.221 0.000 0.983 50 V HN 0.080 nan 8.190 nan 0.000 0.460 51 P HA 0.276 nan 4.420 nan 0.000 0.275 51 P C 0.048 177.305 177.300 -0.071 0.000 1.266 51 P CA -0.391 62.693 63.100 -0.027 0.000 0.793 51 P CB 0.924 32.639 31.700 0.024 0.000 1.074 52 D N -1.068 119.290 120.400 -0.070 0.000 2.269 52 D HA 0.021 4.665 4.640 0.007 0.000 0.208 52 D C 0.293 176.533 176.300 -0.100 0.000 0.963 52 D CA 1.188 55.120 54.000 -0.113 0.000 0.864 52 D CB -0.095 40.611 40.800 -0.156 0.000 0.936 52 D HN 0.065 nan 8.370 nan 0.000 0.505 53 L N 0.745 121.944 121.223 -0.039 0.000 2.441 53 L HA 0.336 4.680 4.340 0.007 0.000 0.270 53 L C -0.812 176.158 176.870 0.165 0.000 0.973 53 L CA -0.953 53.914 54.840 0.046 0.000 0.842 53 L CB 1.793 43.853 42.059 0.003 0.000 1.239 53 L HN -0.165 nan 8.230 nan 0.000 0.406 54 V N 1.581 121.622 119.914 0.213 0.000 3.113 54 V HA 0.690 4.814 4.120 0.007 0.000 0.316 54 V C -1.242 175.089 176.094 0.396 0.000 1.125 54 V CA -0.760 61.693 62.300 0.255 0.000 1.026 54 V CB 2.094 33.967 31.823 0.083 0.000 1.080 54 V HN 0.923 nan 8.190 nan 0.000 0.444 55 W N 1.784 123.095 121.300 0.019 0.000 2.587 55 W HA 0.655 5.320 4.660 0.008 0.000 0.324 55 W C -0.901 175.495 176.519 -0.205 0.000 1.040 55 W CA -0.229 56.950 57.345 -0.277 0.000 1.222 55 W CB 1.960 31.027 29.460 -0.655 0.000 1.381 55 W HN 0.874 nan 8.180 nan 0.000 0.483 56 T N 5.100 119.192 114.554 -0.769 0.000 2.859 56 T HA 0.381 4.735 4.350 0.007 0.000 0.281 56 T C 0.949 175.201 174.700 -0.748 0.000 1.005 56 T CA -0.449 61.314 62.100 -0.561 0.000 1.025 56 T CB 1.169 69.755 68.868 -0.470 0.000 0.977 56 T HN 0.625 nan 8.240 nan 0.000 0.458 57 R N 1.914 122.251 120.500 -0.271 0.000 2.310 57 R HA 0.194 4.538 4.340 0.007 0.000 0.202 57 R C 0.571 176.786 176.300 -0.142 0.000 0.933 57 R CA -0.182 55.849 56.100 -0.116 0.000 1.054 57 R CB -0.290 30.030 30.300 0.034 0.000 0.985 57 R HN 0.544 nan 8.270 nan 0.000 0.489 58 C N 1.219 120.403 119.300 -0.192 0.000 2.649 58 C HA 0.111 4.575 4.460 0.007 0.000 0.377 58 C C 0.926 175.882 174.990 -0.056 0.000 1.321 58 C CA -0.426 58.526 59.018 -0.111 0.000 2.368 58 C CB 0.034 27.707 27.740 -0.112 0.000 2.597 58 C HN 0.678 nan 8.230 nan 0.000 0.678 59 N N 0.419 119.133 118.700 0.023 0.000 2.721 59 N HA -0.159 4.585 4.740 0.007 0.000 0.249 59 N C 0.752 176.312 175.510 0.084 0.000 1.072 59 N CA 0.835 53.942 53.050 0.095 0.000 0.710 59 N CB -1.161 37.452 38.487 0.210 0.000 0.993 59 N HN 1.361 nan 8.380 nan 0.000 0.547 60 G N -1.832 106.990 108.800 0.037 0.000 2.241 60 G HA2 0.074 4.038 3.960 0.007 0.000 0.244 60 G HA3 0.074 4.038 3.960 0.007 0.000 0.244 60 G C 0.540 175.456 174.900 0.026 0.000 0.998 60 G CA 0.331 45.457 45.100 0.043 0.000 0.621 60 G HN 1.611 nan 8.290 nan 0.000 0.519 61 G N -0.808 107.927 108.800 -0.107 0.000 3.067 61 G HA2 0.605 4.569 3.960 0.007 0.000 0.686 61 G HA3 0.605 4.569 3.960 0.007 0.000 0.686 61 G C -0.607 173.817 174.900 -0.794 0.000 1.119 61 G CA 0.550 45.386 45.100 -0.441 0.000 0.790 61 G HN 2.828 nan 8.290 nan 0.000 0.605 62 H N -1.836 116.222 119.070 -1.687 0.000 2.969 62 H HA 0.634 5.195 4.556 0.007 0.000 0.304 62 H C -0.657 174.001 175.328 -1.116 0.000 1.400 62 H CA -1.571 53.752 56.048 -1.208 0.000 1.182 62 H CB 0.075 29.587 29.762 -0.416 0.000 1.865 62 H HN 0.690 nan 8.280 nan 0.000 0.512 63 W N 0.801 122.027 121.300 -0.123 0.000 2.129 63 W HA 0.599 5.263 4.660 0.007 0.000 0.349 63 W C -0.223 176.361 176.519 0.109 0.000 1.279 63 W CA -0.547 56.852 57.345 0.090 0.000 1.306 63 W CB 0.746 30.359 29.460 0.255 0.000 1.140 63 W HN 0.439 nan 8.180 nan 0.000 0.613 64 I N 2.499 123.270 120.570 0.334 0.000 2.500 64 I HA 0.344 4.518 4.170 0.007 0.000 0.286 64 I C -0.248 175.929 176.117 0.100 0.000 1.063 64 I CA -1.087 60.313 61.300 0.168 0.000 1.062 64 I CB 1.242 39.261 38.000 0.031 0.000 1.223 64 I HN 0.441 nan 8.210 nan 0.000 0.435 65 A N 3.386 126.229 122.820 0.039 0.000 2.362 65 A HA 0.485 4.809 4.320 0.007 0.000 0.276 65 A C 0.984 178.524 177.584 -0.075 0.000 1.153 65 A CA -0.059 51.959 52.037 -0.032 0.000 0.813 65 A CB 0.210 19.166 19.000 -0.075 0.000 1.081 65 A HN 0.846 nan 8.150 nan 0.000 0.507 66 T N -0.242 114.244 114.554 -0.112 0.000 3.054 66 T HA 0.268 4.622 4.350 0.007 0.000 0.255 66 T C 0.592 175.216 174.700 -0.127 0.000 1.035 66 T CA -0.114 61.901 62.100 -0.142 0.000 0.941 66 T CB 0.059 68.807 68.868 -0.200 0.000 1.026 66 T HN 0.528 nan 8.240 nan 0.000 0.533 67 R N 0.014 120.439 120.500 -0.125 0.000 2.807 67 R HA 0.597 4.941 4.340 0.007 0.000 0.276 67 R C 1.472 177.704 176.300 -0.113 0.000 0.979 67 R CA -0.336 55.693 56.100 -0.117 0.000 0.928 67 R CB 1.153 31.378 30.300 -0.126 0.000 1.191 67 R HN 0.191 nan 8.270 nan 0.000 0.471 68 G N 0.861 109.603 108.800 -0.097 0.000 2.469 68 G HA2 -0.349 3.615 3.960 0.007 0.000 0.220 68 G HA3 -0.349 3.615 3.960 0.007 0.000 0.220 68 G C 1.113 175.949 174.900 -0.106 0.000 1.136 68 G CA 1.028 46.070 45.100 -0.096 0.000 0.759 68 G HN 0.513 nan 8.290 nan 0.000 0.562 69 Q N -0.171 119.569 119.800 -0.099 0.000 2.061 69 Q HA -0.046 4.298 4.340 0.007 0.000 0.204 69 Q C 2.349 178.290 176.000 -0.098 0.000 0.984 69 Q CA 1.294 57.047 55.803 -0.083 0.000 0.846 69 Q CB -0.405 28.291 28.738 -0.071 0.000 0.902 69 Q HN 0.392 nan 8.270 nan 0.000 0.421 70 L N -0.396 120.719 121.223 -0.181 0.000 2.179 70 L HA 0.004 4.348 4.340 0.007 0.000 0.208 70 L C 2.160 178.983 176.870 -0.079 0.000 1.096 70 L CA 1.079 55.814 54.840 -0.176 0.000 0.779 70 L CB -0.450 41.422 42.059 -0.311 0.000 0.922 70 L HN 0.273 nan 8.230 nan 0.000 0.443 71 I N -0.831 119.666 120.570 -0.122 0.000 2.179 71 I HA -0.316 3.858 4.170 0.007 0.000 0.242 71 I C 2.616 178.681 176.117 -0.087 0.000 1.088 71 I CA 1.214 62.429 61.300 -0.142 0.000 1.357 71 I CB -0.218 37.741 38.000 -0.068 0.000 1.051 71 I HN 0.200 nan 8.210 nan 0.000 0.409 72 R N 0.598 121.036 120.500 -0.103 0.000 2.073 72 R HA -0.169 4.176 4.340 0.007 0.000 0.234 72 R C 2.215 178.567 176.300 0.085 0.000 1.134 72 R CA 1.532 57.520 56.100 -0.188 0.000 0.952 72 R CB -0.382 29.666 30.300 -0.420 0.000 0.850 72 R HN 0.418 nan 8.270 nan 0.000 0.433 73 E N 0.476 120.735 120.200 0.098 0.000 2.085 73 E HA -0.216 4.139 4.350 0.007 0.000 0.194 73 E C 2.050 178.736 176.600 0.143 0.000 0.994 73 E CA 1.325 57.852 56.400 0.212 0.000 0.801 73 E CB -0.138 29.774 29.700 0.353 0.000 0.743 73 E HN 0.395 nan 8.360 nan 0.000 0.453 74 A N 0.479 123.218 122.820 -0.135 0.000 1.930 74 A HA -0.156 4.168 4.320 0.007 0.000 0.217 74 A C 1.770 179.177 177.584 -0.294 0.000 1.175 74 A CA 1.030 52.651 52.037 -0.693 0.000 0.627 74 A CB -0.633 17.520 19.000 -1.411 0.000 0.815 74 A HN 0.235 nan 8.150 nan 0.000 0.443 75 Y N 0.506 120.803 120.300 -0.004 0.000 2.421 75 Y HA -0.105 4.449 4.550 0.007 0.000 0.292 75 Y C 2.297 178.342 175.900 0.242 0.000 1.136 75 Y CA 1.390 59.580 58.100 0.150 0.000 1.255 75 Y CB -0.286 38.311 38.460 0.228 0.000 0.991 75 Y HN 0.483 nan 8.280 nan 0.000 0.552 76 E N -0.866 119.561 120.200 0.379 0.000 2.170 76 E HA -0.119 4.236 4.350 0.007 0.000 0.191 76 E C 0.401 177.141 176.600 0.233 0.000 0.981 76 E CA 0.736 57.315 56.400 0.299 0.000 0.830 76 E CB 0.091 29.946 29.700 0.259 0.000 0.775 76 E HN 0.125 nan 8.360 nan 0.000 0.470 77 D N 0.209 120.744 120.400 0.224 0.000 2.563 77 D HA -0.020 4.624 4.640 0.007 0.000 0.222 77 D C 0.361 176.743 176.300 0.137 0.000 1.145 77 D CA -0.413 53.662 54.000 0.125 0.000 1.001 77 D CB -0.117 40.855 40.800 0.286 0.000 1.049 77 D HN 0.183 nan 8.370 nan 0.000 0.515 78 Y N 0.996 121.386 120.300 0.149 0.000 2.497 78 Y HA 0.087 4.641 4.550 0.007 0.000 0.292 78 Y C 1.760 177.666 175.900 0.009 0.000 1.137 78 Y CA 0.385 58.559 58.100 0.124 0.000 1.285 78 Y CB -0.351 38.190 38.460 0.136 0.000 0.991 78 Y HN 0.073 nan 8.280 nan 0.000 0.556 79 R N -0.334 119.974 120.500 -0.321 0.000 2.148 79 R HA -0.057 4.287 4.340 0.007 0.000 0.223 79 R C 1.275 177.295 176.300 -0.465 0.000 1.088 79 R CA 1.748 57.642 56.100 -0.343 0.000 0.985 79 R CB -0.368 29.622 30.300 -0.516 0.000 0.880 79 R HN 0.575 nan 8.270 nan 0.000 0.451 80 H N -1.844 116.999 119.070 -0.378 0.000 2.476 80 H HA 0.122 4.683 4.556 0.007 0.000 0.292 80 H C -0.253 174.681 175.328 -0.657 0.000 1.019 80 H CA 0.241 55.877 56.048 -0.687 0.000 1.330 80 H CB 0.486 29.468 29.762 -1.301 0.000 1.451 80 H HN -0.050 nan 8.280 nan 0.000 0.535 81 F N 1.183 121.125 119.950 -0.013 0.000 2.307 81 F HA 0.302 4.832 4.527 0.007 0.000 0.369 81 F C 0.231 176.061 175.800 0.049 0.000 1.076 81 F CA -0.723 57.271 58.000 -0.011 0.000 1.149 81 F CB 1.214 40.163 39.000 -0.085 0.000 1.410 81 F HN -0.095 nan 8.300 nan 0.000 0.481 82 S N 0.949 116.750 115.700 0.169 0.000 2.586 82 S HA 0.261 4.735 4.470 0.007 0.000 0.274 82 S C 1.089 175.759 174.600 0.117 0.000 1.281 82 S CA -0.503 57.786 58.200 0.149 0.000 1.035 82 S CB 1.166 64.422 63.200 0.093 0.000 0.962 82 S HN 0.500 nan 8.310 nan 0.000 0.512 83 S N 2.501 118.260 115.700 0.098 0.000 2.603 83 S HA 0.034 4.508 4.470 0.007 0.000 0.220 83 S C 1.505 176.102 174.600 -0.006 0.000 0.967 83 S CA 0.130 58.330 58.200 0.001 0.000 0.920 83 S CB -0.249 62.894 63.200 -0.096 0.000 0.773 83 S HN 0.858 nan 8.310 nan 0.000 0.529 84 E N 0.235 120.454 120.200 0.033 0.000 2.160 84 E HA -0.161 4.193 4.350 0.007 0.000 0.195 84 E C 0.411 177.006 176.600 -0.008 0.000 0.991 84 E CA 0.755 57.171 56.400 0.027 0.000 0.810 84 E CB 0.113 29.835 29.700 0.038 0.000 0.742 84 E HN 0.420 nan 8.360 nan 0.000 0.466 85 C N 1.454 120.739 119.300 -0.025 0.000 2.814 85 C HA 0.439 4.903 4.460 0.007 0.000 0.269 85 C C -2.075 172.868 174.990 -0.080 0.000 1.090 85 C CA -1.531 57.452 59.018 -0.058 0.000 1.492 85 C CB 1.016 28.750 27.740 -0.009 0.000 1.825 85 C HN 0.270 nan 8.230 nan 0.000 0.442 86 P HA 0.197 nan 4.420 nan 0.000 0.264 86 P C -0.108 177.250 177.300 0.097 0.000 1.259 86 P CA 0.311 63.340 63.100 -0.118 0.000 0.841 86 P CB 0.397 31.911 31.700 -0.309 0.000 1.232 87 F N 0.423 120.180 119.950 -0.320 0.000 2.522 87 F HA 0.411 4.942 4.527 0.006 0.000 0.324 87 F C 0.815 176.512 175.800 -0.172 0.000 1.077 87 F CA -2.350 55.506 58.000 -0.241 0.000 0.944 87 F CB 1.034 39.850 39.000 -0.307 0.000 1.175 87 F HN -0.295 nan 8.300 nan 0.000 0.468 88 I N 4.721 125.283 120.570 -0.013 0.000 2.392 88 I HA 0.318 4.492 4.170 0.007 0.000 0.295 88 I C -2.023 174.179 176.117 0.141 0.000 0.985 88 I CA -2.694 58.581 61.300 -0.042 0.000 1.221 88 I CB 1.300 39.135 38.000 -0.275 0.000 1.366 88 I HN 0.285 nan 8.210 nan 0.000 0.467 89 P HA 0.264 nan 4.420 nan 0.000 0.277 89 P C 0.673 177.991 177.300 0.029 0.000 1.271 89 P CA -0.544 62.595 63.100 0.065 0.000 0.795 89 P CB 1.228 32.963 31.700 0.059 0.000 1.101 90 R N 0.578 121.094 120.500 0.027 0.000 2.103 90 R HA -0.170 4.174 4.340 0.007 0.000 0.242 90 R C 2.152 178.454 176.300 0.004 0.000 1.142 90 R CA 1.938 58.050 56.100 0.020 0.000 0.960 90 R CB -0.290 30.035 30.300 0.042 0.000 0.858 90 R HN 0.546 nan 8.270 nan 0.000 0.439 91 E N 0.150 120.358 120.200 0.013 0.000 2.110 91 E HA -0.191 4.163 4.350 0.007 0.000 0.193 91 E C 1.716 178.305 176.600 -0.019 0.000 0.988 91 E CA 1.368 57.775 56.400 0.012 0.000 0.804 91 E CB -0.318 29.401 29.700 0.032 0.000 0.745 91 E HN 0.434 nan 8.360 nan 0.000 0.458 92 A N 1.978 124.765 122.820 -0.055 0.000 1.873 92 A HA 0.030 4.354 4.320 0.007 0.000 0.215 92 A C 2.614 179.918 177.584 -0.467 0.000 1.186 92 A CA 1.734 53.606 52.037 -0.275 0.000 0.616 92 A CB -1.296 17.622 19.000 -0.138 0.000 0.823 92 A HN 0.411 nan 8.150 nan 0.000 0.442 93 G N -0.508 108.168 108.800 -0.207 0.000 2.442 93 G HA2 -0.223 3.741 3.960 0.007 0.000 0.219 93 G HA3 -0.223 3.741 3.960 0.007 0.000 0.219 93 G C 1.441 176.252 174.900 -0.148 0.000 1.141 93 G CA 1.069 46.054 45.100 -0.192 0.000 0.763 93 G HN 0.658 nan 8.290 nan 0.000 0.554 94 E N 0.249 120.397 120.200 -0.087 0.000 2.107 94 E HA 0.073 4.427 4.350 0.007 0.000 0.191 94 E C 2.871 179.451 176.600 -0.033 0.000 0.982 94 E CA 0.605 56.983 56.400 -0.037 0.000 0.809 94 E CB -0.091 29.604 29.700 -0.007 0.000 0.756 94 E HN 0.413 nan 8.360 nan 0.000 0.459 95 A N 0.777 123.571 122.820 -0.043 0.000 2.014 95 A HA -0.122 4.202 4.320 0.007 0.000 0.218 95 A C 0.785 178.378 177.584 0.015 0.000 1.163 95 A CA 0.255 52.313 52.037 0.037 0.000 0.652 95 A CB -0.427 18.700 19.000 0.211 0.000 0.808 95 A HN 0.303 nan 8.150 nan 0.000 0.449 96 Y N 2.270 122.373 120.300 -0.329 0.000 2.650 96 Y HA 0.202 4.758 4.550 0.009 0.000 0.331 96 Y C 0.307 176.030 175.900 -0.294 0.000 1.165 96 Y CA -0.061 57.781 58.100 -0.430 0.000 1.473 96 Y CB 0.529 38.507 38.460 -0.803 0.000 1.224 96 Y HN 0.448 nan 8.280 nan 0.000 0.533 97 D N 3.971 124.103 120.400 -0.446 0.000 2.636 97 D HA 0.024 4.669 4.640 0.007 0.000 0.270 97 D C -0.652 175.558 176.300 -0.151 0.000 1.430 97 D CA -0.349 53.554 54.000 -0.162 0.000 0.796 97 D CB -0.994 39.769 40.800 -0.063 0.000 1.117 97 D HN 0.165 nan 8.370 nan 0.000 0.480 98 F N 1.269 121.019 119.950 -0.334 0.000 2.595 98 F HA 0.275 4.804 4.527 0.004 0.000 0.359 98 F C 1.207 176.973 175.800 -0.057 0.000 1.147 98 F CA -0.407 57.465 58.000 -0.212 0.000 1.341 98 F CB 0.422 39.199 39.000 -0.371 0.000 1.104 98 F HN -0.105 nan 8.300 nan 0.000 0.603 99 I N 4.619 125.276 120.570 0.146 0.000 2.433 99 I HA 0.236 4.410 4.170 0.007 0.000 0.292 99 I C -1.796 174.367 176.117 0.077 0.000 1.001 99 I CA -1.744 59.561 61.300 0.009 0.000 1.119 99 I CB 2.514 40.369 38.000 -0.242 0.000 1.289 99 I HN 0.347 nan 8.210 nan 0.000 0.438 100 P HA 0.109 nan 4.420 nan 0.000 0.267 100 P C 1.012 178.479 177.300 0.278 0.000 1.289 100 P CA 0.246 63.437 63.100 0.151 0.000 0.866 100 P CB 0.211 32.010 31.700 0.166 0.000 1.309 101 T N -0.296 114.445 114.554 0.313 0.000 2.881 101 T HA -0.104 4.250 4.350 0.007 0.000 0.270 101 T C 1.709 176.540 174.700 0.219 0.000 1.068 101 T CA 1.907 64.192 62.100 0.309 0.000 1.131 101 T CB -0.621 68.460 68.868 0.356 0.000 0.871 101 T HN 0.280 nan 8.240 nan 0.000 0.479 102 S N 0.056 115.928 115.700 0.286 0.000 2.593 102 S HA 0.293 4.767 4.470 0.007 0.000 0.217 102 S C 0.493 175.168 174.600 0.126 0.000 0.966 102 S CA -0.293 58.020 58.200 0.188 0.000 0.914 102 S CB -0.518 62.820 63.200 0.230 0.000 0.776 102 S HN 0.354 nan 8.310 nan 0.000 0.523 103 M N 1.996 121.700 119.600 0.173 0.000 2.508 103 M HA 0.483 4.967 4.480 0.007 0.000 0.327 103 M C -0.932 175.499 176.300 0.218 0.000 1.160 103 M CA -0.634 54.757 55.300 0.151 0.000 0.980 103 M CB 1.465 34.136 32.600 0.117 0.000 1.693 103 M HN 0.038 nan 8.290 nan 0.000 0.452 104 D N 1.996 122.475 120.400 0.132 0.000 2.268 104 D HA 0.450 5.094 4.640 0.007 0.000 0.249 104 D C -2.473 173.772 176.300 -0.093 0.000 1.008 104 D CA -1.249 52.797 54.000 0.077 0.000 0.939 104 D CB 1.152 42.015 40.800 0.105 0.000 1.170 104 D HN 0.162 nan 8.370 nan 0.000 0.468 105 P HA 0.043 nan 4.420 nan 0.000 0.267 105 P C -1.754 175.420 177.300 -0.210 0.000 1.200 105 P CA -0.727 62.141 63.100 -0.386 0.000 0.772 105 P CB 0.254 31.465 31.700 -0.815 0.000 0.855 106 P HA -0.017 nan 4.420 nan 0.000 0.230 106 P C 0.715 177.999 177.300 -0.026 0.000 1.168 106 P CA 1.025 64.090 63.100 -0.058 0.000 0.793 106 P CB 0.303 32.000 31.700 -0.006 0.000 0.851 107 E N 0.531 120.741 120.200 0.017 0.000 2.204 107 E HA -0.193 4.162 4.350 0.007 0.000 0.195 107 E C 2.291 178.979 176.600 0.147 0.000 0.990 107 E CA 0.864 57.313 56.400 0.082 0.000 0.821 107 E CB -0.676 29.086 29.700 0.104 0.000 0.750 107 E HN 0.357 nan 8.360 nan 0.000 0.477 108 Q N 0.912 120.763 119.800 0.085 0.000 2.124 108 Q HA -0.199 4.145 4.340 0.007 0.000 0.202 108 Q C 1.891 177.957 176.000 0.110 0.000 0.977 108 Q CA 1.225 57.094 55.803 0.110 0.000 0.850 108 Q CB 0.074 28.782 28.738 -0.050 0.000 0.901 108 Q HN 0.266 nan 8.270 nan 0.000 0.429 109 R N 0.388 120.889 120.500 0.000 0.000 2.081 109 R HA -0.193 4.152 4.340 0.007 0.000 0.235 109 R C 2.496 178.771 176.300 -0.042 0.000 1.131 109 R CA 1.779 57.857 56.100 -0.037 0.000 0.960 109 R CB -0.425 29.834 30.300 -0.068 0.000 0.856 109 R HN 0.570 nan 8.270 nan 0.000 0.436 110 Q N -0.140 119.602 119.800 -0.097 0.000 2.170 110 Q HA -0.138 4.206 4.340 0.007 0.000 0.203 110 Q C 1.489 177.328 176.000 -0.268 0.000 0.976 110 Q CA 1.507 57.171 55.803 -0.231 0.000 0.858 110 Q CB -0.320 28.196 28.738 -0.371 0.000 0.907 110 Q HN 0.273 nan 8.270 nan 0.000 0.433 111 F N 0.974 120.917 119.950 -0.012 0.000 2.335 111 F HA 0.137 4.668 4.527 0.008 0.000 0.296 111 F C 2.636 178.436 175.800 -0.000 0.000 1.091 111 F CA 0.739 58.739 58.000 0.001 0.000 1.399 111 F CB -0.146 38.865 39.000 0.018 0.000 1.067 111 F HN 0.003 nan 8.300 nan 0.000 0.520 112 R N 0.756 121.350 120.500 0.157 0.000 2.096 112 R HA -0.134 4.210 4.340 0.007 0.000 0.235 112 R C 2.292 178.615 176.300 0.038 0.000 1.127 112 R CA 1.220 57.365 56.100 0.074 0.000 0.968 112 R CB -0.403 29.901 30.300 0.007 0.000 0.861 112 R HN 0.252 nan 8.270 nan 0.000 0.440 113 A N 1.127 123.952 122.820 0.009 0.000 1.902 113 A HA -0.171 4.153 4.320 0.007 0.000 0.217 113 A C 2.010 179.595 177.584 0.002 0.000 1.181 113 A CA 1.215 53.247 52.037 -0.008 0.000 0.623 113 A CB -0.533 18.445 19.000 -0.037 0.000 0.818 113 A HN 0.386 nan 8.150 nan 0.000 0.443 114 L N -0.300 120.930 121.223 0.012 0.000 2.056 114 L HA 0.002 4.346 4.340 0.007 0.000 0.207 114 L C 2.653 179.549 176.870 0.044 0.000 1.078 114 L CA 2.089 56.943 54.840 0.024 0.000 0.749 114 L CB -0.879 41.202 42.059 0.037 0.000 0.901 114 L HN 0.336 nan 8.230 nan 0.000 0.433 115 A N -0.192 122.669 122.820 0.068 0.000 1.883 115 A HA -0.304 4.020 4.320 0.007 0.000 0.217 115 A C 2.231 179.843 177.584 0.047 0.000 1.186 115 A CA 2.028 54.105 52.037 0.066 0.000 0.624 115 A CB -1.082 17.968 19.000 0.082 0.000 0.822 115 A HN 0.605 nan 8.150 nan 0.000 0.444 116 N N -0.176 118.546 118.700 0.037 0.000 2.223 116 N HA -0.165 4.580 4.740 0.007 0.000 0.185 116 N C 1.825 177.350 175.510 0.025 0.000 1.016 116 N CA 1.733 54.801 53.050 0.030 0.000 0.863 116 N CB -0.391 38.108 38.487 0.021 0.000 0.983 116 N HN 0.667 nan 8.380 nan 0.000 0.429 117 Q N -0.581 119.230 119.800 0.018 0.000 2.170 117 Q HA -0.079 4.265 4.340 0.007 0.000 0.203 117 Q C 1.867 177.874 176.000 0.012 0.000 0.976 117 Q CA 1.613 57.422 55.803 0.010 0.000 0.858 117 Q CB 0.076 28.816 28.738 0.003 0.000 0.907 117 Q HN 0.472 nan 8.270 nan 0.000 0.433 118 V N -2.700 117.226 119.914 0.020 0.000 3.235 118 V HA 0.037 4.161 4.120 0.007 0.000 0.259 118 V C 1.560 177.668 176.094 0.024 0.000 1.133 118 V CA 0.714 63.024 62.300 0.017 0.000 1.128 118 V CB 0.298 32.133 31.823 0.021 0.000 0.757 118 V HN 0.253 nan 8.190 nan 0.000 0.469 119 V N -2.645 117.291 119.914 0.037 0.000 3.398 119 V HA 0.712 4.836 4.120 0.007 0.000 0.298 119 V C 1.064 177.188 176.094 0.049 0.000 1.496 119 V CA 0.245 62.573 62.300 0.047 0.000 1.044 119 V CB -0.567 31.295 31.823 0.065 0.000 0.880 119 V HN 0.432 nan 8.190 nan 0.000 0.443 120 G N -0.287 108.543 108.800 0.049 0.000 2.553 120 G HA2 0.359 4.323 3.960 0.007 0.000 0.278 120 G HA3 0.359 4.323 3.960 0.007 0.000 0.278 120 G C 0.578 175.509 174.900 0.052 0.000 1.349 120 G CA 0.107 45.255 45.100 0.081 0.000 1.037 120 G HN 0.096 nan 8.290 nan 0.000 0.508 121 M N 0.741 120.344 119.600 0.006 0.000 2.113 121 M HA -0.076 4.408 4.480 0.007 0.000 0.255 121 M C -0.147 176.130 176.300 -0.039 0.000 1.073 121 M CA 2.094 57.351 55.300 -0.071 0.000 1.091 121 M CB -1.137 31.329 32.600 -0.222 0.000 1.309 121 M HN 0.310 nan 8.290 nan 0.000 0.407 122 P HA -0.103 nan 4.420 nan 0.000 0.218 122 P C 1.716 179.008 177.300 -0.013 0.000 1.148 122 P CA 1.225 64.310 63.100 -0.024 0.000 0.822 122 P CB -0.196 31.490 31.700 -0.023 0.000 0.784 123 V N -0.714 119.197 119.914 -0.006 0.000 2.488 123 V HA -0.142 3.983 4.120 0.007 0.000 0.246 123 V C 2.476 178.570 176.094 0.000 0.000 1.046 123 V CA 1.359 63.656 62.300 -0.004 0.000 1.053 123 V CB -1.025 30.797 31.823 -0.002 0.000 0.679 123 V HN -0.041 nan 8.190 nan 0.000 0.458 124 V N 0.268 120.188 119.914 0.010 0.000 2.407 124 V HA -0.239 3.885 4.120 0.007 0.000 0.248 124 V C 2.257 178.358 176.094 0.013 0.000 1.055 124 V CA 2.025 64.336 62.300 0.018 0.000 1.049 124 V CB -0.708 31.137 31.823 0.037 0.000 0.662 124 V HN 0.538 nan 8.190 nan 0.000 0.455 125 D N 0.098 120.500 120.400 0.003 0.000 2.117 125 D HA -0.176 4.469 4.640 0.007 0.000 0.197 125 D C 2.159 178.461 176.300 0.004 0.000 0.987 125 D CA 1.275 55.276 54.000 0.003 0.000 0.829 125 D CB -0.234 40.562 40.800 -0.007 0.000 0.961 125 D HN 0.403 nan 8.370 nan 0.000 0.460 126 K N 0.283 120.682 120.400 -0.002 0.000 2.209 126 K HA -0.049 4.275 4.320 0.007 0.000 0.204 126 K C 1.790 178.388 176.600 -0.003 0.000 1.048 126 K CA 0.608 56.892 56.287 -0.005 0.000 0.940 126 K CB 0.068 32.561 32.500 -0.011 0.000 0.729 126 K HN 0.147 nan 8.250 nan 0.000 0.451 127 L N -0.052 121.171 121.223 0.000 0.000 2.554 127 L HA 0.056 4.401 4.340 0.007 0.000 0.225 127 L C 2.052 178.933 176.870 0.020 0.000 1.104 127 L CA 0.019 54.860 54.840 0.001 0.000 0.866 127 L CB -0.132 41.922 42.059 -0.010 0.000 1.047 127 L HN 0.259 nan 8.230 nan 0.000 0.468 128 E N 1.331 121.548 120.200 0.027 0.000 2.110 128 E HA -0.360 3.994 4.350 0.007 0.000 0.225 128 E C 1.640 178.273 176.600 0.054 0.000 1.063 128 E CA 2.501 58.927 56.400 0.044 0.000 0.906 128 E CB 0.035 29.756 29.700 0.034 0.000 0.795 128 E HN 0.427 nan 8.360 nan 0.000 0.479 129 N N -0.017 118.708 118.700 0.041 0.000 2.104 129 N HA -0.130 4.614 4.740 0.007 0.000 0.190 129 N C 1.853 177.395 175.510 0.054 0.000 1.024 129 N CA 1.344 54.420 53.050 0.044 0.000 0.853 129 N CB -0.257 38.248 38.487 0.030 0.000 1.008 129 N HN 0.203 nan 8.380 nan 0.000 0.424 130 R N 0.021 120.548 120.500 0.045 0.000 2.115 130 R HA 0.102 4.446 4.340 0.007 0.000 0.230 130 R C 2.086 178.436 176.300 0.084 0.000 1.111 130 R CA 0.662 56.790 56.100 0.048 0.000 0.976 130 R CB -0.191 30.121 30.300 0.019 0.000 0.870 130 R HN 0.257 nan 8.270 nan 0.000 0.445 131 I N 0.374 121.001 120.570 0.096 0.000 2.202 131 I HA -0.292 3.882 4.170 0.007 0.000 0.242 131 I C 2.604 178.901 176.117 0.299 0.000 1.091 131 I CA 1.187 62.594 61.300 0.179 0.000 1.368 131 I CB -0.208 37.879 38.000 0.145 0.000 1.058 131 I HN 0.116 nan 8.210 nan 0.000 0.410 132 Q N 1.304 121.218 119.800 0.191 0.000 2.030 132 Q HA -0.289 4.055 4.340 0.007 0.000 0.204 132 Q C 2.035 178.112 176.000 0.129 0.000 0.986 132 Q CA 2.081 57.975 55.803 0.152 0.000 0.843 132 Q CB -0.292 28.505 28.738 0.098 0.000 0.904 132 Q HN 0.444 nan 8.270 nan 0.000 0.420 133 E N -0.559 119.706 120.200 0.108 0.000 2.085 133 E HA -0.198 4.157 4.350 0.007 0.000 0.194 133 E C 1.955 178.619 176.600 0.107 0.000 0.994 133 E CA 1.148 57.599 56.400 0.086 0.000 0.801 133 E CB -0.263 29.476 29.700 0.065 0.000 0.743 133 E HN 0.484 nan 8.360 nan 0.000 0.453 134 L N 0.202 121.522 121.223 0.161 0.000 2.027 134 L HA -0.158 4.186 4.340 0.007 0.000 0.206 134 L C 2.480 179.473 176.870 0.206 0.000 1.074 134 L CA 1.475 56.434 54.840 0.197 0.000 0.745 134 L CB -0.585 41.624 42.059 0.250 0.000 0.898 134 L HN 0.220 nan 8.230 nan 0.000 0.433 135 A N -0.606 122.342 122.820 0.214 0.000 1.892 135 A HA -0.287 4.037 4.320 0.007 0.000 0.218 135 A C 2.374 180.000 177.584 0.069 0.000 1.188 135 A CA 2.081 54.107 52.037 -0.017 0.000 0.631 135 A CB -1.353 17.564 19.000 -0.139 0.000 0.822 135 A HN 0.640 nan 8.150 nan 0.000 0.447 136 C N -1.400 117.933 119.300 0.055 0.000 2.432 136 C HA -0.054 4.410 4.460 0.007 0.000 0.277 136 C C 3.334 178.337 174.990 0.021 0.000 1.249 136 C CA 1.379 60.409 59.018 0.020 0.000 1.725 136 C CB -1.132 26.620 27.740 0.020 0.000 2.028 136 C HN 0.707 nan 8.230 nan 0.000 0.477 137 S N 0.304 116.032 115.700 0.046 0.000 2.356 137 S HA -0.134 4.341 4.470 0.007 0.000 0.223 137 S C 1.740 176.371 174.600 0.051 0.000 1.032 137 S CA 1.361 59.586 58.200 0.041 0.000 1.005 137 S CB -0.262 62.967 63.200 0.049 0.000 0.867 137 S HN 0.377 nan 8.310 nan 0.000 0.449 138 L N 1.477 122.753 121.223 0.089 0.000 2.017 138 L HA 0.045 4.389 4.340 0.007 0.000 0.208 138 L C 2.252 179.184 176.870 0.104 0.000 1.073 138 L CA 1.617 56.533 54.840 0.127 0.000 0.745 138 L CB -1.035 41.143 42.059 0.198 0.000 0.894 138 L HN 0.404 nan 8.230 nan 0.000 0.432 139 I N -1.031 119.568 120.570 0.050 0.000 2.315 139 I HA -0.228 3.946 4.170 0.007 0.000 0.248 139 I C 2.455 178.456 176.117 -0.193 0.000 1.117 139 I CA 0.845 62.042 61.300 -0.171 0.000 1.404 139 I CB -0.196 37.620 38.000 -0.307 0.000 1.071 139 I HN 0.239 nan 8.210 nan 0.000 0.419 140 E N 1.101 121.238 120.200 -0.105 0.000 2.110 140 E HA -0.174 4.180 4.350 0.007 0.000 0.193 140 E C 2.156 178.737 176.600 -0.032 0.000 0.988 140 E CA 1.702 58.054 56.400 -0.080 0.000 0.804 140 E CB -0.143 29.530 29.700 -0.045 0.000 0.745 140 E HN 0.268 nan 8.360 nan 0.000 0.458 141 S N -0.216 115.484 115.700 0.000 0.000 2.402 141 S HA -0.039 4.436 4.470 0.007 0.000 0.229 141 S C 1.798 176.431 174.600 0.054 0.000 1.021 141 S CA 0.988 59.206 58.200 0.029 0.000 0.974 141 S CB -0.186 63.039 63.200 0.041 0.000 0.800 141 S HN 0.278 nan 8.310 nan 0.000 0.484 142 L N 0.700 121.962 121.223 0.065 0.000 2.179 142 L HA 0.069 4.413 4.340 0.007 0.000 0.208 142 L C 2.598 179.620 176.870 0.254 0.000 1.096 142 L CA 0.536 55.475 54.840 0.165 0.000 0.779 142 L CB -0.391 41.790 42.059 0.204 0.000 0.922 142 L HN 0.219 nan 8.230 nan 0.000 0.443 143 R N 0.833 121.384 120.500 0.085 0.000 2.133 143 R HA -0.207 4.137 4.340 0.007 0.000 0.245 143 R C -0.576 175.895 176.300 0.284 0.000 1.137 143 R CA 2.370 58.530 56.100 0.100 0.000 0.947 143 R CB -1.201 29.046 30.300 -0.089 0.000 0.865 143 R HN 0.271 nan 8.270 nan 0.000 0.437 144 P HA -0.062 nan 4.420 nan 0.000 0.236 144 P C 0.328 177.666 177.300 0.064 0.000 1.177 144 P CA 1.074 64.238 63.100 0.106 0.000 0.773 144 P CB 0.051 31.782 31.700 0.052 0.000 0.878 145 Q N -0.437 119.398 119.800 0.058 0.000 2.245 145 Q HA 0.082 4.426 4.340 0.007 0.000 0.201 145 Q C 1.574 177.406 176.000 -0.280 0.000 0.955 145 Q CA 0.967 56.730 55.803 -0.067 0.000 0.870 145 Q CB -0.515 28.204 28.738 -0.032 0.000 0.945 145 Q HN 0.264 nan 8.270 nan 0.000 0.461 146 G N 1.970 110.435 108.800 -0.558 0.000 2.153 146 G HA2 -0.312 3.652 3.960 0.007 0.000 0.252 146 G HA3 -0.312 3.652 3.960 0.007 0.000 0.252 146 G C -0.049 173.941 174.900 -1.517 0.000 0.994 146 G CA 0.850 45.187 45.100 -1.271 0.000 0.698 146 G HN 0.487 nan 8.290 nan 0.000 0.521 147 Q N -1.933 117.008 119.800 -1.431 0.000 2.666 147 Q HA 0.573 4.917 4.340 0.007 0.000 0.276 147 Q C -0.474 175.341 176.000 -0.308 0.000 0.952 147 Q CA -0.725 54.593 55.803 -0.807 0.000 0.850 147 Q CB 1.274 29.793 28.738 -0.364 0.000 1.512 147 Q HN 1.512 nan 8.270 nan 0.000 0.395 148 C N -0.075 119.241 119.300 0.027 0.000 3.312 148 C HA 0.655 5.119 4.460 0.007 0.000 0.332 148 C C -1.558 173.558 174.990 0.209 0.000 1.340 148 C CA -0.780 58.368 59.018 0.217 0.000 1.265 148 C CB 1.620 29.648 27.740 0.480 0.000 1.563 148 C HN 0.886 nan 8.230 nan 0.000 0.471 149 N N 1.402 120.205 118.700 0.171 0.000 2.678 149 N HA 0.242 4.986 4.740 0.007 0.000 0.231 149 N C 0.219 175.834 175.510 0.174 0.000 1.038 149 N CA -0.296 52.842 53.050 0.145 0.000 0.932 149 N CB 0.809 39.347 38.487 0.086 0.000 1.176 149 N HN 0.783 nan 8.380 nan 0.000 0.511 150 F N 2.617 122.622 119.950 0.091 0.000 2.154 150 F HA -0.278 4.254 4.527 0.008 0.000 0.301 150 F C 2.531 178.370 175.800 0.065 0.000 1.087 150 F CA 1.869 59.912 58.000 0.073 0.000 1.274 150 F CB -0.072 38.899 39.000 -0.048 0.000 1.009 150 F HN 0.397 nan 8.300 nan 0.000 0.485 151 T N -2.461 112.133 114.554 0.066 0.000 2.708 151 T HA -0.212 4.142 4.350 0.007 0.000 0.266 151 T C 1.778 176.429 174.700 -0.081 0.000 1.037 151 T CA 1.748 63.834 62.100 -0.024 0.000 1.146 151 T CB -0.637 68.243 68.868 0.020 0.000 0.865 151 T HN 0.478 nan 8.240 nan 0.000 0.435 152 E N 0.825 121.006 120.200 -0.032 0.000 2.122 152 E HA -0.046 4.308 4.350 0.007 0.000 0.190 152 E C 1.683 178.264 176.600 -0.033 0.000 0.977 152 E CA 0.987 57.372 56.400 -0.024 0.000 0.820 152 E CB 0.035 29.742 29.700 0.011 0.000 0.770 152 E HN 0.548 nan 8.360 nan 0.000 0.462 153 D N -1.175 119.213 120.400 -0.020 0.000 2.348 153 D HA -0.028 4.616 4.640 0.007 0.000 0.211 153 D C 0.731 177.047 176.300 0.027 0.000 0.998 153 D CA 0.700 54.717 54.000 0.029 0.000 0.873 153 D CB 0.409 41.278 40.800 0.115 0.000 0.925 153 D HN 0.210 nan 8.370 nan 0.000 0.524 154 Y N -0.425 119.681 120.300 -0.323 0.000 2.840 154 Y HA 0.303 4.858 4.550 0.008 0.000 0.252 154 Y C 1.911 177.582 175.900 -0.381 0.000 1.150 154 Y CA 0.543 58.430 58.100 -0.354 0.000 1.193 154 Y CB -0.162 37.985 38.460 -0.522 0.000 1.386 154 Y HN -0.146 nan 8.280 nan 0.000 0.483 155 A N 0.989 123.478 122.820 -0.551 0.000 1.908 155 A HA -0.178 4.147 4.320 0.007 0.000 0.218 155 A C 1.820 179.336 177.584 -0.114 0.000 1.181 155 A CA 2.314 54.218 52.037 -0.220 0.000 0.627 155 A CB -0.590 18.329 19.000 -0.135 0.000 0.818 155 A HN 0.670 nan 8.150 nan 0.000 0.445 156 E N -0.734 119.387 120.200 -0.131 0.000 2.016 156 E HA -0.097 4.257 4.350 0.007 0.000 0.190 156 E C -0.522 176.024 176.600 -0.090 0.000 0.985 156 E CA 1.069 57.420 56.400 -0.082 0.000 0.802 156 E CB -0.648 29.016 29.700 -0.060 0.000 0.762 156 E HN 0.519 nan 8.360 nan 0.000 0.448 157 P HA -0.174 nan 4.420 nan 0.000 0.219 157 P C 1.365 178.608 177.300 -0.096 0.000 1.150 157 P CA 1.062 64.112 63.100 -0.083 0.000 0.814 157 P CB -0.040 31.624 31.700 -0.061 0.000 0.787 158 F N 3.547 123.268 119.950 -0.381 0.000 2.031 158 F HA -0.051 4.481 4.527 0.007 0.000 0.295 158 F C -0.831 174.866 175.800 -0.171 0.000 1.133 158 F CA 1.780 59.549 58.000 -0.385 0.000 1.188 158 F CB -2.039 36.440 39.000 -0.867 0.000 0.974 158 F HN -0.052 nan 8.300 nan 0.000 0.473 159 P HA -0.114 nan 4.420 nan 0.000 0.217 159 P C 2.172 179.370 177.300 -0.170 0.000 1.151 159 P CA 1.875 64.755 63.100 -0.366 0.000 0.828 159 P CB -0.204 31.412 31.700 -0.141 0.000 0.788 160 I N -0.443 120.068 120.570 -0.098 0.000 2.252 160 I HA -0.163 4.012 4.170 0.007 0.000 0.245 160 I C 2.735 178.859 176.117 0.011 0.000 1.102 160 I CA 1.242 62.536 61.300 -0.010 0.000 1.385 160 I CB -0.428 37.562 38.000 -0.017 0.000 1.064 160 I HN -0.156 nan 8.210 nan 0.000 0.414 161 R N 0.440 120.910 120.500 -0.051 0.000 2.092 161 R HA -0.114 4.230 4.340 0.007 0.000 0.231 161 R C 2.268 178.532 176.300 -0.060 0.000 1.119 161 R CA 1.108 57.185 56.100 -0.038 0.000 0.970 161 R CB -0.160 30.118 30.300 -0.036 0.000 0.864 161 R HN 0.250 nan 8.270 nan 0.000 0.440 162 I N 0.250 120.748 120.570 -0.120 0.000 2.179 162 I HA -0.282 3.893 4.170 0.007 0.000 0.242 162 I C 2.203 178.275 176.117 -0.074 0.000 1.088 162 I CA 1.356 62.580 61.300 -0.126 0.000 1.357 162 I CB -1.008 36.854 38.000 -0.230 0.000 1.051 162 I HN 0.073 nan 8.210 nan 0.000 0.409 163 F N 1.650 121.528 119.950 -0.120 0.000 2.095 163 F HA -0.264 4.266 4.527 0.005 0.000 0.298 163 F C 2.585 178.355 175.800 -0.050 0.000 1.104 163 F CA 1.717 59.669 58.000 -0.079 0.000 1.232 163 F CB -0.177 38.777 39.000 -0.076 0.000 0.987 163 F HN -0.057 nan 8.300 nan 0.000 0.475 164 M N -0.413 119.148 119.600 -0.066 0.000 2.213 164 M HA -0.127 4.357 4.480 0.007 0.000 0.263 164 M C 2.249 178.449 176.300 -0.167 0.000 1.062 164 M CA 1.139 56.374 55.300 -0.109 0.000 1.105 164 M CB -1.504 31.111 32.600 0.025 0.000 1.385 164 M HN 0.383 nan 8.290 nan 0.000 0.417 165 L N 0.866 122.005 121.223 -0.140 0.000 2.027 165 L HA -0.136 4.209 4.340 0.007 0.000 0.206 165 L C 2.237 179.007 176.870 -0.167 0.000 1.074 165 L CA 1.517 56.285 54.840 -0.120 0.000 0.745 165 L CB -1.053 40.955 42.059 -0.086 0.000 0.898 165 L HN 0.231 nan 8.230 nan 0.000 0.433 166 L N 0.317 121.396 121.223 -0.239 0.000 2.079 166 L HA -0.054 4.290 4.340 0.007 0.000 0.210 166 L C 2.234 178.914 176.870 -0.317 0.000 1.081 166 L CA 2.129 56.814 54.840 -0.260 0.000 0.752 166 L CB -1.034 40.856 42.059 -0.281 0.000 0.896 166 L HN 0.300 nan 8.230 nan 0.000 0.433 167 A N -1.032 121.496 122.820 -0.487 0.000 2.251 167 A HA 0.399 4.724 4.320 0.007 0.000 0.209 167 A C 1.597 179.074 177.584 -0.178 0.000 1.187 167 A CA 0.481 52.291 52.037 -0.379 0.000 0.823 167 A CB -1.005 17.670 19.000 -0.542 0.000 0.846 167 A HN 0.875 nan 8.150 nan 0.000 0.486 168 G N -0.504 108.208 108.800 -0.146 0.000 2.295 168 G HA2 -0.217 3.747 3.960 0.007 0.000 0.287 168 G HA3 -0.217 3.747 3.960 0.007 0.000 0.287 168 G C -0.133 174.745 174.900 -0.037 0.000 1.055 168 G CA 0.631 45.685 45.100 -0.077 0.000 0.922 168 G HN 0.486 nan 8.290 nan 0.000 0.503 169 L N -0.232 120.976 121.223 -0.024 0.000 2.334 169 L HA 0.495 4.839 4.340 0.007 0.000 0.276 169 L C -1.941 174.961 176.870 0.053 0.000 1.014 169 L CA -2.556 52.315 54.840 0.051 0.000 0.815 169 L CB 1.988 44.124 42.059 0.128 0.000 1.268 169 L HN -0.124 nan 8.230 nan 0.000 0.428 170 P HA 0.049 nan 4.420 nan 0.000 0.264 170 P C 0.063 177.401 177.300 0.064 0.000 1.193 170 P CA -0.025 63.110 63.100 0.059 0.000 0.763 170 P CB 0.576 32.314 31.700 0.064 0.000 0.810 171 E N 2.093 122.317 120.200 0.040 0.000 2.204 171 E HA -0.217 4.137 4.350 0.007 0.000 0.195 171 E C 1.378 178.004 176.600 0.043 0.000 0.990 171 E CA 0.934 57.357 56.400 0.038 0.000 0.821 171 E CB 0.009 29.722 29.700 0.023 0.000 0.750 171 E HN 0.682 nan 8.360 nan 0.000 0.477 172 E N 0.912 121.140 120.200 0.046 0.000 2.472 172 E HA -0.177 4.177 4.350 0.007 0.000 0.200 172 E C 0.662 177.301 176.600 0.066 0.000 1.046 172 E CA 0.846 57.274 56.400 0.047 0.000 0.871 172 E CB 0.058 29.781 29.700 0.039 0.000 0.806 172 E HN 0.114 nan 8.360 nan 0.000 0.533 173 D N 0.736 121.191 120.400 0.091 0.000 2.349 173 D HA 0.091 4.735 4.640 0.007 0.000 0.215 173 D C 1.696 178.035 176.300 0.064 0.000 1.016 173 D CA 0.164 54.234 54.000 0.117 0.000 0.870 173 D CB 0.053 40.972 40.800 0.200 0.000 0.917 173 D HN 0.302 nan 8.370 nan 0.000 0.524 174 I N 1.478 122.078 120.570 0.049 0.000 2.163 174 I HA -0.213 3.961 4.170 0.007 0.000 0.243 174 I C -0.597 175.536 176.117 0.028 0.000 1.085 174 I CA 1.208 62.523 61.300 0.024 0.000 1.347 174 I CB -1.276 36.738 38.000 0.023 0.000 1.044 174 I HN 0.014 nan 8.210 nan 0.000 0.408 175 P HA -0.219 nan 4.420 nan 0.000 0.216 175 P C 1.491 178.854 177.300 0.104 0.000 1.153 175 P CA 1.705 64.843 63.100 0.064 0.000 0.858 175 P CB -0.100 31.634 31.700 0.058 0.000 0.789 176 H N -0.420 118.656 119.070 0.009 0.000 2.321 176 H HA -0.041 4.520 4.556 0.009 0.000 0.300 176 H C 1.829 177.160 175.328 0.005 0.000 1.087 176 H CA 1.467 57.528 56.048 0.021 0.000 1.319 176 H CB -0.988 28.774 29.762 0.001 0.000 1.379 176 H HN -0.050 nan 8.280 nan 0.000 0.501 177 L N -0.145 120.990 121.223 -0.147 0.000 2.046 177 L HA -0.136 4.209 4.340 0.007 0.000 0.208 177 L C 2.522 179.281 176.870 -0.186 0.000 1.077 177 L CA 1.587 56.266 54.840 -0.269 0.000 0.747 177 L CB -0.436 41.461 42.059 -0.270 0.000 0.896 177 L HN 0.207 nan 8.230 nan 0.000 0.432 178 K N 0.099 120.443 120.400 -0.093 0.000 2.097 178 K HA -0.241 4.083 4.320 0.007 0.000 0.205 178 K C 2.131 178.693 176.600 -0.063 0.000 1.050 178 K CA 1.500 57.746 56.287 -0.069 0.000 0.938 178 K CB -0.638 31.847 32.500 -0.025 0.000 0.718 178 K HN 0.248 nan 8.250 nan 0.000 0.442 179 Y N 0.699 120.927 120.300 -0.119 0.000 2.128 179 Y HA -0.158 4.397 4.550 0.007 0.000 0.284 179 Y C 1.588 177.401 175.900 -0.145 0.000 1.154 179 Y CA 1.916 59.952 58.100 -0.106 0.000 1.149 179 Y CB -0.207 38.203 38.460 -0.084 0.000 0.976 179 Y HN 0.028 nan 8.280 nan 0.000 0.505 180 L N -0.205 120.807 121.223 -0.350 0.000 2.056 180 L HA -0.195 4.149 4.340 0.007 0.000 0.207 180 L C 2.697 179.366 176.870 -0.335 0.000 1.078 180 L CA 1.839 56.430 54.840 -0.416 0.000 0.749 180 L CB -1.171 40.684 42.059 -0.339 0.000 0.901 180 L HN 0.420 nan 8.230 nan 0.000 0.433 181 T N -3.419 110.988 114.554 -0.246 0.000 2.684 181 T HA -0.218 4.136 4.350 0.007 0.000 0.267 181 T C 1.498 176.123 174.700 -0.125 0.000 1.036 181 T CA 1.564 63.568 62.100 -0.159 0.000 1.148 181 T CB -0.487 68.298 68.868 -0.138 0.000 0.863 181 T HN 0.175 nan 8.240 nan 0.000 0.436 182 D N 1.181 121.484 120.400 -0.160 0.000 2.218 182 D HA -0.067 4.577 4.640 0.007 0.000 0.204 182 D C 2.407 178.624 176.300 -0.139 0.000 0.976 182 D CA 0.788 54.717 54.000 -0.118 0.000 0.853 182 D CB -0.301 40.431 40.800 -0.114 0.000 0.939 182 D HN 0.388 nan 8.370 nan 0.000 0.481 183 Q N -0.568 119.066 119.800 -0.277 0.000 2.297 183 Q HA 0.049 4.394 4.340 0.007 0.000 0.204 183 Q C 2.047 178.010 176.000 -0.060 0.000 0.962 183 Q CA 0.515 56.182 55.803 -0.227 0.000 0.879 183 Q CB -0.181 28.330 28.738 -0.377 0.000 0.947 183 Q HN 0.445 nan 8.270 nan 0.000 0.462 184 M N -0.299 119.298 119.600 -0.005 0.000 2.388 184 M HA -0.063 4.422 4.480 0.007 0.000 0.265 184 M C 1.782 178.332 176.300 0.415 0.000 1.088 184 M CA 1.609 57.056 55.300 0.246 0.000 1.134 184 M CB 0.093 32.807 32.600 0.190 0.000 1.384 184 M HN 0.247 nan 8.290 nan 0.000 0.447 185 T N -2.488 112.207 114.554 0.234 0.000 3.042 185 T HA 0.183 4.537 4.350 0.007 0.000 0.245 185 T C 1.029 175.864 174.700 0.225 0.000 1.029 185 T CA -0.101 62.124 62.100 0.209 0.000 1.120 185 T CB 0.153 69.103 68.868 0.138 0.000 0.917 185 T HN 0.235 nan 8.240 nan 0.000 0.467 186 R N 2.241 122.836 120.500 0.158 0.000 2.653 186 R HA 0.334 4.678 4.340 0.007 0.000 0.269 186 R C -2.988 173.345 176.300 0.056 0.000 1.603 186 R CA -1.660 54.540 56.100 0.166 0.000 1.671 186 R CB 1.149 31.530 30.300 0.134 0.000 1.300 186 R HN 0.340 nan 8.270 nan 0.000 0.668 187 P HA -0.036 nan 4.420 nan 0.000 0.265 187 P C -0.270 177.000 177.300 -0.050 0.000 1.193 187 P CA 0.238 63.298 63.100 -0.067 0.000 0.765 187 P CB 0.821 32.450 31.700 -0.118 0.000 0.823 188 D N 1.257 121.641 120.400 -0.027 0.000 2.360 188 D HA 0.121 4.765 4.640 0.007 0.000 0.210 188 D C 1.375 177.676 176.300 0.002 0.000 1.047 188 D CA 0.459 54.461 54.000 0.004 0.000 0.854 188 D CB -0.258 40.565 40.800 0.039 0.000 0.936 188 D HN 0.585 nan 8.370 nan 0.000 0.514 189 G N 0.082 108.875 108.800 -0.012 0.000 2.195 189 G HA2 -0.338 3.626 3.960 0.007 0.000 0.224 189 G HA3 -0.338 3.626 3.960 0.007 0.000 0.224 189 G C 1.277 176.188 174.900 0.019 0.000 0.990 189 G CA 0.612 45.707 45.100 -0.008 0.000 0.639 189 G HN 0.597 nan 8.290 nan 0.000 0.514 190 S N -0.741 114.990 115.700 0.051 0.000 2.428 190 S HA 0.440 4.915 4.470 0.007 0.000 0.230 190 S C 1.003 175.652 174.600 0.080 0.000 1.014 190 S CA 1.275 59.527 58.200 0.087 0.000 0.957 190 S CB 0.151 63.452 63.200 0.168 0.000 0.784 190 S HN 0.543 nan 8.310 nan 0.000 0.499 191 M N 1.781 121.407 119.600 0.044 0.000 2.501 191 M HA 0.345 4.829 4.480 0.007 0.000 0.293 191 M C -0.481 175.815 176.300 -0.006 0.000 1.192 191 M CA -0.576 54.736 55.300 0.020 0.000 0.886 191 M CB 2.636 35.234 32.600 -0.003 0.000 1.710 191 M HN 0.254 nan 8.290 nan 0.000 0.457 192 T N -1.295 113.262 114.554 0.006 0.000 2.788 192 T HA 0.265 4.620 4.350 0.007 0.000 0.280 192 T C 0.726 175.451 174.700 0.042 0.000 0.984 192 T CA -0.481 61.638 62.100 0.032 0.000 0.972 192 T CB 0.738 69.635 68.868 0.048 0.000 1.039 192 T HN 0.575 nan 8.240 nan 0.000 0.530 193 F N 1.362 121.295 119.950 -0.027 0.000 2.102 193 F HA 0.029 4.563 4.527 0.012 0.000 0.298 193 F C 2.613 178.368 175.800 -0.075 0.000 1.105 193 F CA 1.831 59.816 58.000 -0.025 0.000 1.239 193 F CB -1.045 37.976 39.000 0.034 0.000 0.991 193 F HN 0.723 nan 8.300 nan 0.000 0.474 194 A N 0.127 123.036 122.820 0.148 0.000 1.917 194 A HA -0.260 4.064 4.320 0.007 0.000 0.219 194 A C 2.120 179.646 177.584 -0.097 0.000 1.182 194 A CA 2.122 54.175 52.037 0.026 0.000 0.633 194 A CB -1.017 18.026 19.000 0.071 0.000 0.819 194 A HN 0.595 nan 8.150 nan 0.000 0.448 195 E N -0.510 119.650 120.200 -0.066 0.000 2.077 195 E HA -0.099 4.255 4.350 0.007 0.000 0.193 195 E C 2.326 178.851 176.600 -0.125 0.000 0.989 195 E CA 0.987 57.349 56.400 -0.064 0.000 0.800 195 E CB -0.284 29.404 29.700 -0.019 0.000 0.746 195 E HN 0.633 nan 8.360 nan 0.000 0.452 196 A N 1.460 124.154 122.820 -0.210 0.000 1.930 196 A HA -0.192 4.133 4.320 0.007 0.000 0.217 196 A C 2.051 179.412 177.584 -0.373 0.000 1.175 196 A CA 1.285 53.157 52.037 -0.275 0.000 0.627 196 A CB -0.271 18.524 19.000 -0.341 0.000 0.815 196 A HN 0.018 nan 8.150 nan 0.000 0.443 197 K N -0.199 119.869 120.400 -0.552 0.000 2.062 197 K HA -0.170 4.154 4.320 0.007 0.000 0.205 197 K C 2.074 178.350 176.600 -0.540 0.000 1.051 197 K CA 1.463 57.334 56.287 -0.692 0.000 0.941 197 K CB -0.152 31.812 32.500 -0.893 0.000 0.719 197 K HN 0.660 nan 8.250 nan 0.000 0.440 198 E N 0.234 120.261 120.200 -0.289 0.000 2.058 198 E HA -0.219 4.135 4.350 0.007 0.000 0.194 198 E C 1.750 178.343 176.600 -0.012 0.000 0.997 198 E CA 1.269 57.616 56.400 -0.088 0.000 0.801 198 E CB -0.148 29.535 29.700 -0.028 0.000 0.746 198 E HN 0.368 nan 8.360 nan 0.000 0.450 199 A N 0.837 123.639 122.820 -0.029 0.000 1.902 199 A HA -0.161 4.163 4.320 0.007 0.000 0.217 199 A C 2.153 179.795 177.584 0.096 0.000 1.181 199 A CA 1.237 53.310 52.037 0.060 0.000 0.623 199 A CB -0.660 18.373 19.000 0.056 0.000 0.818 199 A HN 0.361 nan 8.150 nan 0.000 0.443 200 L N -1.659 119.548 121.223 -0.026 0.000 2.046 200 L HA -0.158 4.187 4.340 0.007 0.000 0.208 200 L C 2.389 179.410 176.870 0.251 0.000 1.077 200 L CA 1.674 56.530 54.840 0.026 0.000 0.747 200 L CB -0.546 41.445 42.059 -0.114 0.000 0.896 200 L HN 0.492 nan 8.230 nan 0.000 0.432 201 Y N -0.922 119.434 120.300 0.092 0.000 2.314 201 Y HA -0.193 4.360 4.550 0.004 0.000 0.293 201 Y C 2.443 178.403 175.900 0.101 0.000 1.129 201 Y CA 0.991 59.147 58.100 0.093 0.000 1.201 201 Y CB -0.942 37.547 38.460 0.048 0.000 0.999 201 Y HN 0.364 nan 8.280 nan 0.000 0.541 202 D N -1.026 119.535 120.400 0.268 0.000 2.144 202 D HA -0.254 4.390 4.640 0.007 0.000 0.199 202 D C 2.141 178.559 176.300 0.195 0.000 0.984 202 D CA 1.024 55.136 54.000 0.188 0.000 0.834 202 D CB -0.332 40.561 40.800 0.156 0.000 0.955 202 D HN 0.331 nan 8.370 nan 0.000 0.465 203 Y N 0.490 120.869 120.300 0.133 0.000 2.145 203 Y HA -0.087 4.462 4.550 -0.001 0.000 0.286 203 Y C 1.839 177.799 175.900 0.100 0.000 1.145 203 Y CA 1.504 59.678 58.100 0.123 0.000 1.148 203 Y CB -0.201 38.357 38.460 0.163 0.000 0.981 203 Y HN 0.016 nan 8.280 nan 0.000 0.507 204 L N -0.494 120.873 121.223 0.240 0.000 2.179 204 L HA -0.148 4.197 4.340 0.007 0.000 0.208 204 L C 2.375 179.248 176.870 0.005 0.000 1.096 204 L CA 0.799 55.702 54.840 0.105 0.000 0.779 204 L CB -0.458 41.729 42.059 0.214 0.000 0.922 204 L HN 0.272 nan 8.230 nan 0.000 0.443 205 I N 0.537 121.122 120.570 0.026 0.000 2.113 205 I HA -0.270 3.905 4.170 0.007 0.000 0.242 205 I C -0.282 175.814 176.117 -0.036 0.000 1.064 205 I CA 1.774 63.069 61.300 -0.010 0.000 1.320 205 I CB -1.474 36.530 38.000 0.007 0.000 1.028 205 I HN 0.271 nan 8.210 nan 0.000 0.406 206 P HA -0.082 nan 4.420 nan 0.000 0.222 206 P C 1.831 179.083 177.300 -0.079 0.000 1.153 206 P CA 1.504 64.565 63.100 -0.065 0.000 0.798 206 P CB -0.050 31.605 31.700 -0.075 0.000 0.796 207 I N -0.713 119.789 120.570 -0.112 0.000 2.286 207 I HA -0.168 4.006 4.170 0.007 0.000 0.245 207 I C 2.553 178.637 176.117 -0.054 0.000 1.104 207 I CA 1.117 62.356 61.300 -0.102 0.000 1.397 207 I CB -0.544 37.365 38.000 -0.151 0.000 1.072 207 I HN -0.192 nan 8.210 nan 0.000 0.417 208 I N 0.775 121.321 120.570 -0.039 0.000 2.226 208 I HA -0.294 3.881 4.170 0.007 0.000 0.245 208 I C 2.644 178.747 176.117 -0.025 0.000 1.100 208 I CA 1.439 62.726 61.300 -0.022 0.000 1.374 208 I CB -0.272 37.718 38.000 -0.017 0.000 1.057 208 I HN 0.245 nan 8.210 nan 0.000 0.413 209 E N 1.094 121.276 120.200 -0.030 0.000 2.051 209 E HA -0.296 4.058 4.350 0.007 0.000 0.192 209 E C 2.123 178.708 176.600 -0.025 0.000 0.991 209 E CA 1.618 58.003 56.400 -0.025 0.000 0.799 209 E CB -0.237 29.448 29.700 -0.026 0.000 0.748 209 E HN 0.413 nan 8.360 nan 0.000 0.449 210 Q N -0.100 119.681 119.800 -0.032 0.000 2.096 210 Q HA -0.163 4.181 4.340 0.007 0.000 0.204 210 Q C 2.099 178.084 176.000 -0.025 0.000 0.982 210 Q CA 1.699 57.484 55.803 -0.030 0.000 0.850 210 Q CB -0.030 28.686 28.738 -0.038 0.000 0.901 210 Q HN 0.202 nan 8.270 nan 0.000 0.422 211 R N -0.621 119.864 120.500 -0.025 0.000 2.276 211 R HA 0.015 4.359 4.340 0.007 0.000 0.203 211 R C 2.067 178.358 176.300 -0.016 0.000 1.017 211 R CA 0.573 56.660 56.100 -0.021 0.000 1.010 211 R CB 0.119 30.407 30.300 -0.021 0.000 0.900 211 R HN 0.171 nan 8.270 nan 0.000 0.469 212 R N -0.147 120.344 120.500 -0.015 0.000 2.200 212 R HA 0.016 4.361 4.340 0.007 0.000 0.208 212 R C 1.962 178.255 176.300 -0.012 0.000 1.033 212 R CA 0.603 56.696 56.100 -0.011 0.000 1.000 212 R CB 0.216 30.510 30.300 -0.010 0.000 0.906 212 R HN 0.137 nan 8.270 nan 0.000 0.462 213 Q N 0.643 120.435 119.800 -0.014 0.000 2.123 213 Q HA 0.020 4.365 4.340 0.007 0.000 0.196 213 Q C 0.144 176.136 176.000 -0.013 0.000 0.958 213 Q CA 1.226 57.021 55.803 -0.013 0.000 0.841 213 Q CB 0.422 29.152 28.738 -0.014 0.000 0.915 213 Q HN 0.150 nan 8.270 nan 0.000 0.455 214 K N 1.084 121.475 120.400 -0.015 0.000 2.687 214 K HA 0.357 4.682 4.320 0.007 0.000 0.197 214 K C -2.645 173.946 176.600 -0.016 0.000 1.049 214 K CA -1.493 54.786 56.287 -0.015 0.000 1.030 214 K CB 1.712 34.203 32.500 -0.015 0.000 1.261 214 K HN -0.073 nan 8.250 nan 0.000 0.565 215 P HA 0.006 nan 4.420 nan 0.000 0.268 215 P C 0.180 177.470 177.300 -0.016 0.000 1.204 215 P CA 0.003 63.094 63.100 -0.015 0.000 0.768 215 P CB 1.073 32.765 31.700 -0.013 0.000 0.842 216 G N 0.843 109.631 108.800 -0.019 0.000 2.702 216 G HA2 0.448 4.412 3.960 0.007 0.000 0.254 216 G HA3 0.448 4.412 3.960 0.007 0.000 0.254 216 G C 0.403 175.290 174.900 -0.022 0.000 1.380 216 G CA -0.230 44.857 45.100 -0.021 0.000 1.042 216 G HN 0.437 nan 8.290 nan 0.000 0.557 217 T N -1.859 112.679 114.554 -0.025 0.000 3.085 217 T HA 0.187 4.541 4.350 0.007 0.000 0.264 217 T C 0.433 175.112 174.700 -0.035 0.000 1.019 217 T CA 0.286 62.370 62.100 -0.026 0.000 0.910 217 T CB -0.263 68.590 68.868 -0.024 0.000 1.059 217 T HN 0.588 nan 8.240 nan 0.000 0.542 218 D N 1.058 121.433 120.400 -0.042 0.000 2.377 218 D HA 0.324 4.968 4.640 0.007 0.000 0.245 218 D C 1.464 177.729 176.300 -0.057 0.000 1.196 218 D CA -0.105 53.858 54.000 -0.062 0.000 0.962 218 D CB 1.432 42.191 40.800 -0.068 0.000 1.127 218 D HN 0.100 nan 8.370 nan 0.000 0.471 219 A N 1.220 123.990 122.820 -0.083 0.000 1.940 219 A HA -0.160 4.165 4.320 0.007 0.000 0.219 219 A C 2.362 179.931 177.584 -0.025 0.000 1.176 219 A CA 1.135 53.138 52.037 -0.058 0.000 0.631 219 A CB -0.758 18.184 19.000 -0.097 0.000 0.814 219 A HN 0.672 nan 8.150 nan 0.000 0.446 220 I N -0.443 120.110 120.570 -0.027 0.000 2.315 220 I HA -0.187 3.988 4.170 0.007 0.000 0.248 220 I C 2.557 178.673 176.117 -0.003 0.000 1.117 220 I CA 1.301 62.602 61.300 0.002 0.000 1.404 220 I CB -0.252 37.753 38.000 0.008 0.000 1.071 220 I HN 0.221 nan 8.210 nan 0.000 0.419 221 S N 0.867 116.558 115.700 -0.015 0.000 2.383 221 S HA -0.067 4.407 4.470 0.007 0.000 0.227 221 S C 1.999 176.595 174.600 -0.007 0.000 1.026 221 S CA 1.138 59.331 58.200 -0.012 0.000 0.981 221 S CB -0.209 62.980 63.200 -0.018 0.000 0.818 221 S HN 0.343 nan 8.310 nan 0.000 0.472 222 I N 0.995 121.560 120.570 -0.008 0.000 2.252 222 I HA -0.115 4.060 4.170 0.007 0.000 0.245 222 I C 2.122 178.244 176.117 0.009 0.000 1.102 222 I CA 0.809 62.108 61.300 -0.003 0.000 1.385 222 I CB -0.422 37.574 38.000 -0.006 0.000 1.064 222 I HN 0.149 nan 8.210 nan 0.000 0.414 223 V N 1.131 121.055 119.914 0.017 0.000 2.307 223 V HA -0.257 3.867 4.120 0.007 0.000 0.245 223 V C 2.662 178.775 176.094 0.031 0.000 1.045 223 V CA 2.035 64.356 62.300 0.034 0.000 1.024 223 V CB -0.914 30.937 31.823 0.046 0.000 0.651 223 V HN 0.489 nan 8.190 nan 0.000 0.449 224 A N 0.020 122.851 122.820 0.020 0.000 2.066 224 A HA -0.135 4.189 4.320 0.007 0.000 0.218 224 A C 1.735 179.326 177.584 0.010 0.000 1.157 224 A CA 1.759 53.805 52.037 0.015 0.000 0.670 224 A CB -0.591 18.412 19.000 0.005 0.000 0.804 224 A HN 0.682 nan 8.150 nan 0.000 0.453 225 N N -0.664 118.039 118.700 0.006 0.000 2.214 225 N HA 0.275 5.019 4.740 0.007 0.000 0.214 225 N C 0.700 176.211 175.510 0.002 0.000 1.132 225 N CA 0.281 53.332 53.050 0.002 0.000 0.856 225 N CB 0.632 39.117 38.487 -0.004 0.000 1.020 225 N HN 0.403 nan 8.380 nan 0.000 0.509 226 G N -0.052 108.753 108.800 0.009 0.000 2.599 226 G HA2 0.298 4.262 3.960 0.007 0.000 0.264 226 G HA3 0.298 4.262 3.960 0.007 0.000 0.264 226 G C -0.444 174.453 174.900 -0.004 0.000 1.200 226 G CA -0.304 44.799 45.100 0.004 0.000 0.896 226 G HN 0.109 nan 8.290 nan 0.000 0.536 227 Q N -1.396 118.391 119.800 -0.023 0.000 2.306 227 Q HA 0.508 4.852 4.340 0.007 0.000 0.265 227 Q C -0.660 175.289 176.000 -0.084 0.000 1.022 227 Q CA -0.905 54.872 55.803 -0.043 0.000 0.853 227 Q CB 2.691 31.404 28.738 -0.042 0.000 1.327 227 Q HN 0.507 nan 8.270 nan 0.000 0.449 228 V N -0.051 119.782 119.914 -0.135 0.000 2.350 228 V HA 0.422 4.547 4.120 0.007 0.000 0.285 228 V C -0.492 175.475 176.094 -0.212 0.000 1.014 228 V CA -1.016 61.132 62.300 -0.254 0.000 0.831 228 V CB 1.064 32.555 31.823 -0.554 0.000 1.000 228 V HN 0.830 nan 8.190 nan 0.000 0.433 229 N N 3.913 122.511 118.700 -0.169 0.000 2.705 229 N HA -0.175 4.570 4.740 0.007 0.000 0.255 229 N C 1.312 176.767 175.510 -0.090 0.000 1.008 229 N CA 1.963 54.941 53.050 -0.121 0.000 0.742 229 N CB -1.216 37.194 38.487 -0.128 0.000 0.906 229 N HN 2.015 nan 8.380 nan 0.000 0.541 230 G N -1.783 106.971 108.800 -0.077 0.000 2.179 230 G HA2 -0.377 3.587 3.960 0.007 0.000 0.260 230 G HA3 -0.377 3.587 3.960 0.007 0.000 0.260 230 G C 0.061 174.931 174.900 -0.050 0.000 0.977 230 G CA 0.852 45.919 45.100 -0.055 0.000 0.641 230 G HN 0.901 nan 8.290 nan 0.000 0.533 231 R N -0.453 120.010 120.500 -0.061 0.000 2.803 231 R HA 0.774 5.118 4.340 0.007 0.000 0.276 231 R C -3.135 173.142 176.300 -0.039 0.000 0.978 231 R CA -2.757 53.317 56.100 -0.044 0.000 0.939 231 R CB 0.337 30.614 30.300 -0.039 0.000 1.179 231 R HN 0.040 nan 8.270 nan 0.000 0.472 232 P HA 0.011 nan 4.420 nan 0.000 0.264 232 P C -0.247 177.058 177.300 0.008 0.000 1.193 232 P CA -0.058 63.038 63.100 -0.008 0.000 0.763 232 P CB 0.422 32.120 31.700 -0.002 0.000 0.810 233 I N 2.736 123.319 120.570 0.021 0.000 2.696 233 I HA 0.090 4.264 4.170 0.007 0.000 0.284 233 I C 0.831 176.980 176.117 0.053 0.000 1.129 233 I CA 0.097 61.436 61.300 0.065 0.000 1.410 233 I CB 0.833 38.884 38.000 0.084 0.000 1.399 233 I HN 0.401 nan 8.210 nan 0.000 0.579 234 T N 2.105 116.701 114.554 0.070 0.000 2.881 234 T HA 0.232 4.586 4.350 0.007 0.000 0.278 234 T C 1.033 175.743 174.700 0.017 0.000 0.982 234 T CA -0.528 61.593 62.100 0.036 0.000 0.989 234 T CB 1.581 70.468 68.868 0.033 0.000 1.058 234 T HN 0.634 nan 8.240 nan 0.000 0.529 235 S N 0.666 116.364 115.700 -0.003 0.000 2.359 235 S HA -0.130 4.344 4.470 0.007 0.000 0.224 235 S C 1.656 176.226 174.600 -0.050 0.000 1.035 235 S CA 1.487 59.674 58.200 -0.022 0.000 1.018 235 S CB -0.623 62.562 63.200 -0.025 0.000 0.876 235 S HN 0.799 nan 8.310 nan 0.000 0.448 236 D N 1.030 121.397 120.400 -0.055 0.000 2.097 236 D HA -0.082 4.562 4.640 0.007 0.000 0.195 236 D C 2.062 178.293 176.300 -0.114 0.000 0.989 236 D CA 1.064 55.003 54.000 -0.102 0.000 0.827 236 D CB -0.366 40.391 40.800 -0.072 0.000 0.966 236 D HN 0.482 nan 8.370 nan 0.000 0.456 237 E N 0.456 120.623 120.200 -0.055 0.000 2.058 237 E HA -0.168 4.186 4.350 0.007 0.000 0.194 237 E C 2.077 178.659 176.600 -0.030 0.000 0.997 237 E CA 1.183 57.553 56.400 -0.051 0.000 0.801 237 E CB -0.100 29.648 29.700 0.080 0.000 0.746 237 E HN 0.213 nan 8.360 nan 0.000 0.450 238 A N 1.502 124.321 122.820 -0.001 0.000 1.933 238 A HA -0.252 4.072 4.320 0.007 0.000 0.218 238 A C 2.062 179.632 177.584 -0.022 0.000 1.175 238 A CA 1.671 53.715 52.037 0.010 0.000 0.628 238 A CB -0.401 18.605 19.000 0.010 0.000 0.814 238 A HN 0.083 nan 8.150 nan 0.000 0.444 239 K N -0.402 119.942 120.400 -0.093 0.000 2.057 239 K HA -0.138 4.187 4.320 0.007 0.000 0.207 239 K C 2.211 178.719 176.600 -0.154 0.000 1.049 239 K CA 1.403 57.589 56.287 -0.168 0.000 0.931 239 K CB -0.164 32.130 32.500 -0.344 0.000 0.714 239 K HN 0.441 nan 8.250 nan 0.000 0.440 240 R N 0.040 120.439 120.500 -0.169 0.000 2.148 240 R HA -0.052 4.293 4.340 0.007 0.000 0.227 240 R C 2.343 178.725 176.300 0.136 0.000 1.103 240 R CA 1.427 57.559 56.100 0.054 0.000 0.983 240 R CB -0.148 30.134 30.300 -0.031 0.000 0.874 240 R HN 0.330 nan 8.270 nan 0.000 0.451 241 M N -0.321 119.303 119.600 0.040 0.000 2.193 241 M HA -0.116 4.368 4.480 0.007 0.000 0.265 241 M C 1.750 178.066 176.300 0.027 0.000 1.071 241 M CA 1.475 56.800 55.300 0.041 0.000 1.140 241 M CB 0.094 32.730 32.600 0.060 0.000 1.369 241 M HN 0.200 nan 8.290 nan 0.000 0.423 242 C N 0.644 119.975 119.300 0.052 0.000 2.432 242 C HA 0.020 4.484 4.460 0.007 0.000 0.280 242 C C 2.703 177.718 174.990 0.042 0.000 1.353 242 C CA 0.895 59.957 59.018 0.073 0.000 1.766 242 C CB -1.825 25.974 27.740 0.099 0.000 1.924 242 C HN 0.811 nan 8.230 nan 0.000 0.509 243 G N 0.308 109.142 108.800 0.058 0.000 2.422 243 G HA2 -0.143 3.821 3.960 0.007 0.000 0.218 243 G HA3 -0.143 3.821 3.960 0.007 0.000 0.218 243 G C 1.507 175.953 174.900 -0.758 0.000 1.140 243 G CA 0.720 45.791 45.100 -0.048 0.000 0.775 243 G HN 0.469 nan 8.290 nan 0.000 0.545 244 L N 0.547 121.296 121.223 -0.790 0.000 2.072 244 L HA 0.195 4.539 4.340 0.007 0.000 0.205 244 L C 2.639 179.257 176.870 -0.419 0.000 1.079 244 L CA 1.234 55.556 54.840 -0.864 0.000 0.752 244 L CB -0.483 41.346 42.059 -0.383 0.000 0.906 244 L HN 0.180 nan 8.230 nan 0.000 0.436 245 L N -1.110 119.987 121.223 -0.210 0.000 2.042 245 L HA -0.261 4.084 4.340 0.007 0.000 0.210 245 L C 2.582 179.243 176.870 -0.348 0.000 1.076 245 L CA 1.405 56.184 54.840 -0.101 0.000 0.749 245 L CB -0.693 41.461 42.059 0.158 0.000 0.893 245 L HN 0.316 nan 8.230 nan 0.000 0.432 246 L N -0.894 120.157 121.223 -0.288 0.000 2.083 246 L HA -0.186 4.158 4.340 0.007 0.000 0.209 246 L C 2.496 179.069 176.870 -0.495 0.000 1.083 246 L CA 0.811 55.376 54.840 -0.457 0.000 0.752 246 L CB -0.302 41.678 42.059 -0.131 0.000 0.899 246 L HN 0.064 nan 8.230 nan 0.000 0.433 247 V N -0.235 119.447 119.914 -0.388 0.000 2.358 247 V HA -0.190 3.934 4.120 0.007 0.000 0.246 247 V C 2.595 178.542 176.094 -0.245 0.000 1.047 247 V CA 1.921 64.058 62.300 -0.271 0.000 1.035 247 V CB -1.227 30.467 31.823 -0.216 0.000 0.658 247 V HN 0.567 nan 8.190 nan 0.000 0.452 248 G N 0.107 108.748 108.800 -0.265 0.000 2.422 248 G HA2 -0.160 3.804 3.960 0.007 0.000 0.218 248 G HA3 -0.160 3.804 3.960 0.007 0.000 0.218 248 G C 1.585 176.311 174.900 -0.290 0.000 1.146 248 G CA 0.963 45.945 45.100 -0.198 0.000 0.769 248 G HN 0.593 nan 8.290 nan 0.000 0.547 249 G N 0.132 108.558 108.800 -0.623 0.000 2.421 249 G HA2 0.067 4.031 3.960 0.007 0.000 0.217 249 G HA3 0.067 4.031 3.960 0.007 0.000 0.217 249 G C 1.452 176.120 174.900 -0.386 0.000 1.143 249 G CA 0.462 45.148 45.100 -0.690 0.000 0.784 249 G HN 0.343 nan 8.290 nan 0.000 0.541 250 L N -0.364 120.639 121.223 -0.366 0.000 2.590 250 L HA 0.369 4.713 4.340 0.007 0.000 0.227 250 L C 0.719 177.521 176.870 -0.114 0.000 1.099 250 L CA 0.662 55.386 54.840 -0.194 0.000 0.872 250 L CB 0.754 42.699 42.059 -0.190 0.000 1.088 250 L HN 0.059 nan 8.230 nan 0.000 0.479 251 D N -2.231 118.110 120.400 -0.098 0.000 2.760 251 D HA 0.105 4.749 4.640 0.007 0.000 0.314 251 D C 1.137 177.438 176.300 0.001 0.000 1.464 251 D CA 0.825 54.804 54.000 -0.036 0.000 0.797 251 D CB 0.527 41.314 40.800 -0.022 0.000 1.149 251 D HN 0.223 nan 8.370 nan 0.000 0.455 252 T N -4.104 110.453 114.554 0.005 0.000 3.447 252 T HA 0.074 4.429 4.350 0.007 0.000 0.218 252 T C 1.845 176.610 174.700 0.108 0.000 0.972 252 T CA 0.508 62.637 62.100 0.049 0.000 1.264 252 T CB -0.537 68.353 68.868 0.036 0.000 1.284 252 T HN -0.156 nan 8.240 nan 0.000 0.361 253 V N 2.529 122.507 119.914 0.107 0.000 2.469 253 V HA -0.148 3.976 4.120 0.007 0.000 0.251 253 V C 2.922 179.135 176.094 0.198 0.000 1.064 253 V CA 1.513 63.927 62.300 0.190 0.000 1.066 253 V CB -1.003 30.908 31.823 0.147 0.000 0.667 253 V HN 0.419 nan 8.190 nan 0.000 0.461 254 V N 0.915 120.890 119.914 0.102 0.000 2.324 254 V HA -0.291 3.833 4.120 0.007 0.000 0.250 254 V C 2.282 178.414 176.094 0.063 0.000 1.060 254 V CA 2.381 64.721 62.300 0.067 0.000 1.042 254 V CB -0.793 31.034 31.823 0.006 0.000 0.650 254 V HN 0.635 nan 8.190 nan 0.000 0.450 255 N N -0.622 118.115 118.700 0.063 0.000 2.207 255 N HA -0.094 4.650 4.740 0.007 0.000 0.182 255 N C 1.791 177.319 175.510 0.029 0.000 1.020 255 N CA 1.343 54.380 53.050 -0.021 0.000 0.858 255 N CB -0.417 38.093 38.487 0.038 0.000 0.991 255 N HN 0.500 nan 8.380 nan 0.000 0.427 256 F N 2.539 122.554 119.950 0.107 0.000 2.126 256 F HA -0.072 4.459 4.527 0.006 0.000 0.299 256 F C 2.123 178.004 175.800 0.136 0.000 1.096 256 F CA 1.036 59.152 58.000 0.193 0.000 1.255 256 F CB -0.345 38.733 39.000 0.128 0.000 0.997 256 F HN -0.089 nan 8.300 nan 0.000 0.479 257 L N -0.738 120.563 121.223 0.131 0.000 2.079 257 L HA -0.266 4.078 4.340 0.007 0.000 0.210 257 L C 2.496 179.349 176.870 -0.028 0.000 1.081 257 L CA 1.514 56.407 54.840 0.088 0.000 0.752 257 L CB -0.980 41.308 42.059 0.382 0.000 0.896 257 L HN 0.083 nan 8.230 nan 0.000 0.433 258 S N -0.573 115.115 115.700 -0.020 0.000 2.383 258 S HA -0.088 4.387 4.470 0.007 0.000 0.227 258 S C 1.752 176.112 174.600 -0.400 0.000 1.026 258 S CA 1.089 59.202 58.200 -0.146 0.000 0.981 258 S CB -0.276 62.843 63.200 -0.135 0.000 0.818 258 S HN 0.220 nan 8.310 nan 0.000 0.472 259 F N 2.229 121.936 119.950 -0.406 0.000 2.146 259 F HA -0.060 4.471 4.527 0.007 0.000 0.298 259 F C 2.747 178.015 175.800 -0.887 0.000 1.096 259 F CA 0.847 58.473 58.000 -0.622 0.000 1.275 259 F CB -0.961 37.682 39.000 -0.595 0.000 1.008 259 F HN 0.091 nan 8.300 nan 0.000 0.480 260 S N -0.281 115.013 115.700 -0.677 0.000 2.368 260 S HA -0.167 4.307 4.470 0.007 0.000 0.225 260 S C 2.087 176.473 174.600 -0.358 0.000 1.030 260 S CA 1.168 59.026 58.200 -0.570 0.000 0.999 260 S CB -0.260 62.635 63.200 -0.508 0.000 0.844 260 S HN 0.208 nan 8.310 nan 0.000 0.459 261 M N 1.207 120.515 119.600 -0.486 0.000 2.319 261 M HA 0.010 4.494 4.480 0.007 0.000 0.265 261 M C 2.194 178.276 176.300 -0.364 0.000 1.068 261 M CA 1.008 55.956 55.300 -0.586 0.000 1.118 261 M CB -1.051 30.739 32.600 -1.350 0.000 1.395 261 M HN 0.450 nan 8.290 nan 0.000 0.435 262 E N 0.142 120.156 120.200 -0.310 0.000 2.051 262 E HA -0.225 4.129 4.350 0.007 0.000 0.192 262 E C 1.967 178.507 176.600 -0.101 0.000 0.991 262 E CA 1.153 57.462 56.400 -0.153 0.000 0.799 262 E CB -0.169 29.485 29.700 -0.077 0.000 0.748 262 E HN 0.354 nan 8.360 nan 0.000 0.449 263 F N 1.526 121.304 119.950 -0.286 0.000 2.069 263 F HA -0.196 4.335 4.527 0.007 0.000 0.298 263 F C 1.971 177.703 175.800 -0.114 0.000 1.113 263 F CA 1.567 59.456 58.000 -0.186 0.000 1.214 263 F CB -0.334 38.520 39.000 -0.243 0.000 0.978 263 F HN 0.001 nan 8.300 nan 0.000 0.474 264 L N 0.061 121.169 121.223 -0.191 0.000 2.083 264 L HA -0.197 4.148 4.340 0.007 0.000 0.209 264 L C 2.803 179.433 176.870 -0.399 0.000 1.083 264 L CA 1.106 55.795 54.840 -0.252 0.000 0.752 264 L CB -1.261 40.825 42.059 0.045 0.000 0.899 264 L HN 0.296 nan 8.230 nan 0.000 0.433 265 A N 0.157 122.835 122.820 -0.236 0.000 1.972 265 A HA -0.199 4.125 4.320 0.007 0.000 0.219 265 A C 2.198 179.622 177.584 -0.267 0.000 1.169 265 A CA 1.574 53.447 52.037 -0.273 0.000 0.635 265 A CB -0.270 18.763 19.000 0.054 0.000 0.810 265 A HN 0.361 nan 8.150 nan 0.000 0.446 266 K N -0.803 119.443 120.400 -0.256 0.000 2.404 266 K HA 0.136 4.460 4.320 0.007 0.000 0.194 266 K C 0.235 176.665 176.600 -0.283 0.000 1.023 266 K CA 0.476 56.637 56.287 -0.211 0.000 1.094 266 K CB 0.302 32.724 32.500 -0.130 0.000 0.841 266 K HN 0.231 nan 8.250 nan 0.000 0.523 267 S N 1.070 116.518 115.700 -0.420 0.000 2.259 267 S HA 0.261 4.736 4.470 0.007 0.000 0.181 267 S C -2.310 172.152 174.600 -0.230 0.000 1.589 267 S CA -1.731 56.250 58.200 -0.366 0.000 1.234 267 S CB 0.604 63.354 63.200 -0.751 0.000 1.119 267 S HN -0.125 nan 8.310 nan 0.000 0.458 268 P HA -0.162 nan 4.420 nan 0.000 0.216 268 P C 1.144 178.393 177.300 -0.084 0.000 1.157 268 P CA 1.365 64.379 63.100 -0.143 0.000 0.880 268 P CB 0.181 31.816 31.700 -0.108 0.000 0.791 269 E N -1.740 118.417 120.200 -0.072 0.000 2.110 269 E HA -0.226 4.128 4.350 0.007 0.000 0.193 269 E C 1.980 178.512 176.600 -0.113 0.000 0.988 269 E CA 1.120 57.462 56.400 -0.098 0.000 0.804 269 E CB -0.578 29.040 29.700 -0.136 0.000 0.745 269 E HN 0.482 nan 8.360 nan 0.000 0.458 270 H N 0.273 119.318 119.070 -0.042 0.000 2.357 270 H HA 0.018 4.578 4.556 0.007 0.000 0.301 270 H C 2.170 177.621 175.328 0.205 0.000 1.082 270 H CA 1.303 57.407 56.048 0.094 0.000 1.342 270 H CB 0.128 29.939 29.762 0.082 0.000 1.389 270 H HN 0.009 nan 8.280 nan 0.000 0.511 271 R N 0.110 120.703 120.500 0.156 0.000 2.073 271 R HA -0.179 4.165 4.340 0.007 0.000 0.234 271 R C 2.271 178.624 176.300 0.087 0.000 1.134 271 R CA 1.479 57.638 56.100 0.098 0.000 0.952 271 R CB -0.219 30.045 30.300 -0.060 0.000 0.850 271 R HN 0.259 nan 8.270 nan 0.000 0.433 272 Q N 1.293 121.116 119.800 0.038 0.000 2.135 272 Q HA -0.207 4.137 4.340 0.007 0.000 0.204 272 Q C 1.823 177.854 176.000 0.053 0.000 0.981 272 Q CA 1.834 57.654 55.803 0.027 0.000 0.856 272 Q CB -0.090 28.645 28.738 -0.005 0.000 0.902 272 Q HN 0.387 nan 8.270 nan 0.000 0.425 273 E N -0.663 119.585 120.200 0.080 0.000 2.085 273 E HA -0.184 4.170 4.350 0.007 0.000 0.194 273 E C 1.737 178.417 176.600 0.133 0.000 0.994 273 E CA 1.287 57.755 56.400 0.113 0.000 0.801 273 E CB -0.147 29.655 29.700 0.170 0.000 0.743 273 E HN 0.467 nan 8.360 nan 0.000 0.453 274 L N 0.379 121.700 121.223 0.163 0.000 2.240 274 L HA -0.076 4.268 4.340 0.007 0.000 0.211 274 L C 2.400 179.311 176.870 0.069 0.000 1.106 274 L CA 0.350 55.248 54.840 0.096 0.000 0.793 274 L CB -0.197 41.905 42.059 0.071 0.000 0.927 274 L HN 0.223 nan 8.230 nan 0.000 0.446 275 I N -0.399 120.214 120.570 0.071 0.000 2.163 275 I HA -0.285 3.889 4.170 0.007 0.000 0.240 275 I C 2.595 178.735 176.117 0.039 0.000 1.081 275 I CA 1.370 62.700 61.300 0.050 0.000 1.353 275 I CB -0.189 37.838 38.000 0.045 0.000 1.054 275 I HN 0.267 nan 8.210 nan 0.000 0.407 276 Q N 0.268 120.092 119.800 0.040 0.000 2.167 276 Q HA -0.085 4.259 4.340 0.007 0.000 0.202 276 Q C 0.504 176.524 176.000 0.034 0.000 0.970 276 Q CA 1.055 56.877 55.803 0.031 0.000 0.855 276 Q CB 0.153 28.908 28.738 0.028 0.000 0.911 276 Q HN 0.300 nan 8.270 nan 0.000 0.438 277 R N 0.148 120.674 120.500 0.043 0.000 2.585 277 R HA 0.146 4.490 4.340 0.007 0.000 0.278 277 R C -2.055 174.268 176.300 0.037 0.000 1.663 277 R CA -1.255 54.870 56.100 0.041 0.000 1.592 277 R CB 1.028 31.358 30.300 0.050 0.000 1.200 277 R HN 0.031 nan 8.270 nan 0.000 0.611 278 P HA -0.236 nan 4.420 nan 0.000 0.219 278 P C 0.664 177.975 177.300 0.018 0.000 1.146 278 P CA 1.191 64.305 63.100 0.023 0.000 0.808 278 P CB 0.459 32.173 31.700 0.023 0.000 0.779 279 E N 1.126 121.339 120.200 0.022 0.000 2.333 279 E HA -0.180 4.174 4.350 0.007 0.000 0.198 279 E C 1.616 178.227 176.600 0.019 0.000 1.007 279 E CA 0.875 57.288 56.400 0.022 0.000 0.845 279 E CB -0.827 28.888 29.700 0.024 0.000 0.766 279 E HN 0.317 nan 8.360 nan 0.000 0.507 280 R N 0.263 120.773 120.500 0.016 0.000 2.313 280 R HA 0.227 4.571 4.340 0.007 0.000 0.199 280 R C 2.317 178.583 176.300 -0.057 0.000 0.958 280 R CA 0.212 56.315 56.100 0.006 0.000 1.047 280 R CB -0.190 30.135 30.300 0.041 0.000 0.955 280 R HN 0.237 nan 8.270 nan 0.000 0.481 281 I N 1.551 122.090 120.570 -0.053 0.000 2.163 281 I HA -0.219 3.955 4.170 0.007 0.000 0.243 281 I C -0.773 175.314 176.117 -0.050 0.000 1.085 281 I CA 1.501 62.754 61.300 -0.079 0.000 1.347 281 I CB -1.147 36.838 38.000 -0.026 0.000 1.044 281 I HN 0.046 nan 8.210 nan 0.000 0.408 282 P HA -0.185 nan 4.420 nan 0.000 0.215 282 P C 1.456 178.776 177.300 0.034 0.000 1.157 282 P CA 1.891 65.011 63.100 0.032 0.000 0.868 282 P CB -0.034 31.691 31.700 0.042 0.000 0.788 283 A N -0.248 122.586 122.820 0.023 0.000 1.969 283 A HA -0.051 4.273 4.320 0.007 0.000 0.218 283 A C 2.298 179.902 177.584 0.033 0.000 1.169 283 A CA 1.875 53.942 52.037 0.050 0.000 0.635 283 A CB -1.544 17.497 19.000 0.069 0.000 0.810 283 A HN 0.192 nan 8.150 nan 0.000 0.445 284 A N -0.980 121.765 122.820 -0.125 0.000 1.898 284 A HA -0.187 4.138 4.320 0.007 0.000 0.216 284 A C 2.375 179.912 177.584 -0.079 0.000 1.181 284 A CA 1.570 53.386 52.037 -0.369 0.000 0.620 284 A CB -1.430 16.904 19.000 -1.111 0.000 0.819 284 A HN 0.860 nan 8.150 nan 0.000 0.442 285 C N -0.481 118.812 119.300 -0.012 0.000 2.413 285 C HA -0.139 4.326 4.460 0.007 0.000 0.276 285 C C 2.575 177.649 174.990 0.140 0.000 1.248 285 C CA 1.885 60.973 59.018 0.116 0.000 1.742 285 C CB -1.043 26.767 27.740 0.117 0.000 2.017 285 C HN 0.686 nan 8.230 nan 0.000 0.481 286 E N 0.614 120.885 120.200 0.119 0.000 2.106 286 E HA -0.176 4.178 4.350 0.007 0.000 0.192 286 E C 2.050 178.721 176.600 0.118 0.000 0.984 286 E CA 1.740 58.220 56.400 0.134 0.000 0.806 286 E CB -0.344 29.458 29.700 0.171 0.000 0.750 286 E HN 0.786 nan 8.360 nan 0.000 0.458 287 E N -0.125 120.167 120.200 0.155 0.000 2.106 287 E HA -0.100 4.254 4.350 0.007 0.000 0.192 287 E C 1.828 178.499 176.600 0.118 0.000 0.984 287 E CA 0.991 57.484 56.400 0.155 0.000 0.806 287 E CB -0.230 29.631 29.700 0.269 0.000 0.750 287 E HN 0.340 nan 8.360 nan 0.000 0.458 288 L N -0.040 121.314 121.223 0.219 0.000 2.156 288 L HA -0.079 4.265 4.340 0.007 0.000 0.208 288 L C 2.407 179.515 176.870 0.397 0.000 1.095 288 L CA 0.625 55.661 54.840 0.326 0.000 0.770 288 L CB -0.314 41.983 42.059 0.398 0.000 0.914 288 L HN 0.213 nan 8.230 nan 0.000 0.439 289 L N -0.460 120.873 121.223 0.184 0.000 2.131 289 L HA -0.204 4.140 4.340 0.007 0.000 0.210 289 L C 2.854 179.496 176.870 -0.379 0.000 1.092 289 L CA 1.080 55.774 54.840 -0.243 0.000 0.759 289 L CB -0.410 41.323 42.059 -0.543 0.000 0.903 289 L HN 0.273 nan 8.230 nan 0.000 0.435 290 R N 0.365 120.684 120.500 -0.303 0.000 2.061 290 R HA -0.211 4.133 4.340 0.007 0.000 0.230 290 R C 2.479 178.625 176.300 -0.257 0.000 1.140 290 R CA 1.656 57.603 56.100 -0.256 0.000 0.940 290 R CB -0.125 30.135 30.300 -0.066 0.000 0.839 290 R HN 0.079 nan 8.270 nan 0.000 0.429 291 R N -0.056 120.254 120.500 -0.317 0.000 2.081 291 R HA -0.095 4.249 4.340 0.007 0.000 0.235 291 R C 0.835 176.658 176.300 -0.795 0.000 1.131 291 R CA 1.668 57.393 56.100 -0.626 0.000 0.960 291 R CB -0.318 29.456 30.300 -0.876 0.000 0.856 291 R HN 0.237 nan 8.270 nan 0.000 0.436 292 F N 0.688 120.540 119.950 -0.163 0.000 2.819 292 F HA 0.403 4.934 4.527 0.007 0.000 0.294 292 F C 0.459 176.148 175.800 -0.184 0.000 1.166 292 F CA -0.416 57.433 58.000 -0.250 0.000 1.374 292 F CB -0.189 38.672 39.000 -0.231 0.000 0.956 292 F HN -0.093 nan 8.300 nan 0.000 0.509 293 S N 1.604 117.200 115.700 -0.173 0.000 2.563 293 S HA 0.260 4.734 4.470 0.007 0.000 0.284 293 S C 0.849 175.270 174.600 -0.299 0.000 1.331 293 S CA -0.042 58.007 58.200 -0.252 0.000 1.047 293 S CB 0.429 63.445 63.200 -0.305 0.000 0.859 293 S HN 0.561 nan 8.310 nan 0.000 0.514 294 L N 2.052 123.118 121.223 -0.262 0.000 3.664 294 L HA 0.568 4.912 4.340 0.007 0.000 0.341 294 L C -0.933 175.788 176.870 -0.249 0.000 1.247 294 L CA -0.576 54.114 54.840 -0.249 0.000 1.133 294 L CB 0.153 42.208 42.059 -0.007 0.000 1.498 294 L HN 0.335 nan 8.230 nan 0.000 0.628 295 V N 1.756 121.509 119.914 -0.269 0.000 2.630 295 V HA 0.855 4.979 4.120 0.007 0.000 0.305 295 V C 0.281 176.187 176.094 -0.314 0.000 1.046 295 V CA 0.068 62.229 62.300 -0.233 0.000 0.934 295 V CB 1.592 33.322 31.823 -0.154 0.000 1.003 295 V HN 0.333 nan 8.190 nan 0.000 0.451 296 A N 3.112 125.759 122.820 -0.288 0.000 2.768 296 A HA 0.675 4.999 4.320 0.007 0.000 0.299 296 A C -0.722 176.765 177.584 -0.163 0.000 1.171 296 A CA -0.638 51.252 52.037 -0.245 0.000 0.759 296 A CB 0.476 19.243 19.000 -0.389 0.000 1.267 296 A HN 0.856 nan 8.150 nan 0.000 0.421 297 D N 1.207 121.562 120.400 -0.075 0.000 2.668 297 D HA 0.870 5.514 4.640 0.007 0.000 0.249 297 D C 0.531 176.864 176.300 0.055 0.000 1.150 297 D CA 0.016 53.979 54.000 -0.062 0.000 1.090 297 D CB 1.063 41.857 40.800 -0.010 0.000 1.244 297 D HN 0.874 nan 8.370 nan 0.000 0.636 298 G N -1.929 106.914 108.800 0.073 0.000 2.500 298 G HA2 0.541 4.505 3.960 0.007 0.000 0.299 298 G HA3 0.541 4.505 3.960 0.007 0.000 0.299 298 G C -1.170 173.757 174.900 0.045 0.000 1.242 298 G CA -0.743 44.379 45.100 0.037 0.000 0.859 298 G HN 0.457 nan 8.290 nan 0.000 0.481 299 R N -1.313 119.206 120.500 0.031 0.000 2.846 299 R HA 0.661 5.006 4.340 0.007 0.000 0.263 299 R C -1.411 174.966 176.300 0.127 0.000 1.080 299 R CA -0.759 55.392 56.100 0.085 0.000 0.961 299 R CB 1.492 31.867 30.300 0.124 0.000 1.231 299 R HN 0.632 nan 8.270 nan 0.000 0.465 300 I N 1.344 121.997 120.570 0.138 0.000 2.545 300 I HA 0.278 4.452 4.170 0.007 0.000 0.292 300 I C -0.719 175.474 176.117 0.127 0.000 1.040 300 I CA -1.036 60.347 61.300 0.138 0.000 1.068 300 I CB 1.360 39.415 38.000 0.092 0.000 1.251 300 I HN 0.211 nan 8.210 nan 0.000 0.424 301 L N 6.456 127.757 121.223 0.129 0.000 2.410 301 L HA 0.121 4.465 4.340 0.007 0.000 0.273 301 L C 1.573 178.449 176.870 0.010 0.000 1.144 301 L CA 0.513 55.368 54.840 0.025 0.000 0.863 301 L CB 1.054 43.154 42.059 0.067 0.000 1.140 301 L HN 0.806 nan 8.230 nan 0.000 0.463 302 T N -1.580 112.946 114.554 -0.048 0.000 3.067 302 T HA 0.064 4.418 4.350 0.007 0.000 0.261 302 T C 0.734 175.422 174.700 -0.020 0.000 1.110 302 T CA 0.457 62.539 62.100 -0.030 0.000 1.113 302 T CB 0.145 68.973 68.868 -0.065 0.000 0.917 302 T HN 0.628 nan 8.240 nan 0.000 0.499 303 S N -0.249 115.444 115.700 -0.012 0.000 2.615 303 S HA 0.471 4.945 4.470 0.007 0.000 0.269 303 S C -2.069 172.550 174.600 0.033 0.000 1.161 303 S CA -1.158 57.050 58.200 0.013 0.000 0.817 303 S CB 1.084 64.295 63.200 0.018 0.000 1.131 303 S HN 0.043 nan 8.310 nan 0.000 0.467 304 D N 1.140 121.561 120.400 0.036 0.000 2.455 304 D HA 0.457 5.101 4.640 0.007 0.000 0.241 304 D C -0.903 175.458 176.300 0.101 0.000 1.138 304 D CA 1.002 55.026 54.000 0.041 0.000 0.877 304 D CB 0.156 40.965 40.800 0.015 0.000 1.187 304 D HN 0.539 nan 8.370 nan 0.000 0.451 305 Y N 0.533 120.764 120.300 -0.115 0.000 2.436 305 Y HA 0.163 4.717 4.550 0.007 0.000 0.327 305 Y C -1.085 174.739 175.900 -0.126 0.000 1.138 305 Y CA -0.968 57.015 58.100 -0.196 0.000 1.042 305 Y CB 1.236 39.435 38.460 -0.434 0.000 1.302 305 Y HN 0.321 nan 8.280 nan 0.000 0.439 306 E N 5.780 125.683 120.200 -0.495 0.000 2.194 306 E HA 0.367 4.721 4.350 0.007 0.000 0.284 306 E C -1.897 174.269 176.600 -0.724 0.000 1.035 306 E CA -0.409 55.725 56.400 -0.443 0.000 0.836 306 E CB 0.633 30.183 29.700 -0.249 0.000 1.070 306 E HN 0.461 nan 8.360 nan 0.000 0.401 307 F N 5.102 124.688 119.950 -0.608 0.000 2.536 307 F HA 0.251 4.783 4.527 0.008 0.000 0.322 307 F C -0.382 175.348 175.800 -0.117 0.000 1.144 307 F CA -0.575 57.187 58.000 -0.397 0.000 0.924 307 F CB 0.708 39.582 39.000 -0.210 0.000 1.181 307 F HN 0.682 nan 8.300 nan 0.000 0.438 308 H N 4.035 122.761 119.070 -0.573 0.000 2.713 308 H HA -0.194 4.367 4.556 0.007 0.000 0.311 308 H C 1.376 176.547 175.328 -0.262 0.000 1.175 308 H CA 1.161 56.932 56.048 -0.462 0.000 1.143 308 H CB -1.056 28.335 29.762 -0.618 0.000 1.434 308 H HN 1.220 nan 8.280 nan 0.000 0.418 309 G N -1.045 107.653 108.800 -0.171 0.000 2.162 309 G HA2 -0.306 3.658 3.960 0.007 0.000 0.260 309 G HA3 -0.306 3.658 3.960 0.007 0.000 0.260 309 G C 0.209 175.068 174.900 -0.068 0.000 0.976 309 G CA 0.330 45.369 45.100 -0.102 0.000 0.655 309 G HN 0.471 nan 8.290 nan 0.000 0.533 310 V N 1.564 121.418 119.914 -0.100 0.000 2.448 310 V HA 0.451 4.575 4.120 0.007 0.000 0.295 310 V C 0.069 176.083 176.094 -0.134 0.000 1.025 310 V CA -1.104 61.131 62.300 -0.109 0.000 0.859 310 V CB 1.878 33.575 31.823 -0.210 0.000 0.988 310 V HN 0.296 nan 8.190 nan 0.000 0.431 311 Q N 5.033 124.810 119.800 -0.038 0.000 2.307 311 Q HA 0.419 4.763 4.340 0.007 0.000 0.261 311 Q C -0.727 175.329 176.000 0.093 0.000 1.051 311 Q CA 0.092 55.901 55.803 0.012 0.000 0.911 311 Q CB 1.280 30.067 28.738 0.081 0.000 1.227 311 Q HN 0.582 nan 8.270 nan 0.000 0.418 312 L N 2.000 123.222 121.223 -0.002 0.000 2.325 312 L HA 0.485 4.830 4.340 0.007 0.000 0.279 312 L C 0.356 177.306 176.870 0.133 0.000 1.054 312 L CA -0.601 54.301 54.840 0.104 0.000 0.804 312 L CB 1.138 43.163 42.059 -0.056 0.000 1.200 312 L HN 0.344 nan 8.230 nan 0.000 0.436 313 K N 2.728 123.243 120.400 0.191 0.000 2.207 313 K HA 0.272 4.596 4.320 0.007 0.000 0.255 313 K C -0.439 176.198 176.600 0.062 0.000 0.941 313 K CA -0.843 55.424 56.287 -0.034 0.000 0.825 313 K CB 1.735 33.954 32.500 -0.469 0.000 1.119 313 K HN 0.453 nan 8.250 nan 0.000 0.430 314 K N 1.840 122.252 120.400 0.021 0.000 2.530 314 K HA -0.080 4.245 4.320 0.007 0.000 0.280 314 K C 0.555 177.198 176.600 0.072 0.000 1.004 314 K CA 1.739 58.051 56.287 0.042 0.000 1.071 314 K CB -0.094 32.417 32.500 0.019 0.000 0.876 314 K HN 0.865 nan 8.250 nan 0.000 0.487 315 G N 3.082 111.940 108.800 0.098 0.000 2.234 315 G HA2 -0.217 3.747 3.960 0.007 0.000 0.235 315 G HA3 -0.217 3.747 3.960 0.007 0.000 0.235 315 G C -0.307 174.709 174.900 0.193 0.000 0.997 315 G CA 0.159 45.331 45.100 0.120 0.000 0.623 315 G HN 0.727 nan 8.290 nan 0.000 0.514 316 D N 1.581 122.147 120.400 0.277 0.000 2.399 316 D HA 0.414 5.059 4.640 0.007 0.000 0.241 316 D C 0.881 177.411 176.300 0.382 0.000 1.133 316 D CA 0.456 54.720 54.000 0.439 0.000 0.890 316 D CB 0.517 41.761 40.800 0.741 0.000 1.201 316 D HN 0.520 nan 8.370 nan 0.000 0.432 317 Q N 0.758 120.768 119.800 0.350 0.000 2.235 317 Q HA 0.573 4.918 4.340 0.007 0.000 0.250 317 Q C -0.332 175.883 176.000 0.359 0.000 0.909 317 Q CA -0.529 55.427 55.803 0.255 0.000 0.910 317 Q CB 2.366 31.172 28.738 0.115 0.000 1.223 317 Q HN 0.450 nan 8.270 nan 0.000 0.432 318 I N 2.745 123.481 120.570 0.277 0.000 2.447 318 I HA 0.257 4.432 4.170 0.007 0.000 0.287 318 I C -1.593 174.580 176.117 0.094 0.000 1.023 318 I CA -1.121 60.348 61.300 0.282 0.000 1.083 318 I CB 1.181 39.333 38.000 0.253 0.000 1.245 318 I HN 0.502 nan 8.210 nan 0.000 0.434 319 L N 8.385 129.673 121.223 0.109 0.000 2.319 319 L HA 0.431 4.775 4.340 0.007 0.000 0.280 319 L C -1.176 175.703 176.870 0.015 0.000 1.099 319 L CA 0.211 55.068 54.840 0.028 0.000 0.828 319 L CB 0.819 42.917 42.059 0.065 0.000 1.150 319 L HN 0.550 nan 8.230 nan 0.000 0.442 320 L N 7.852 129.048 121.223 -0.045 0.000 2.387 320 L HA 0.403 4.747 4.340 0.007 0.000 0.259 320 L C -2.191 174.706 176.870 0.045 0.000 1.050 320 L CA -1.719 53.049 54.840 -0.120 0.000 0.922 320 L CB 0.964 42.696 42.059 -0.546 0.000 1.280 320 L HN 0.490 nan 8.230 nan 0.000 0.449 321 P HA 0.106 nan 4.420 nan 0.000 0.269 321 P C 0.199 177.469 177.300 -0.050 0.000 1.263 321 P CA -0.116 62.965 63.100 -0.031 0.000 0.813 321 P CB 0.974 32.661 31.700 -0.021 0.000 0.868 322 Q N 2.630 122.404 119.800 -0.044 0.000 2.152 322 Q HA -0.201 4.143 4.340 0.007 0.000 0.206 322 Q C 1.917 177.828 176.000 -0.147 0.000 0.985 322 Q CA 1.682 57.448 55.803 -0.062 0.000 0.863 322 Q CB -0.579 28.091 28.738 -0.114 0.000 0.904 322 Q HN 0.498 nan 8.270 nan 0.000 0.422 323 M N -0.346 119.101 119.600 -0.255 0.000 2.144 323 M HA -0.223 4.261 4.480 0.007 0.000 0.260 323 M C 1.378 177.545 176.300 -0.222 0.000 1.067 323 M CA 1.555 56.669 55.300 -0.309 0.000 1.095 323 M CB 0.001 32.287 32.600 -0.524 0.000 1.365 323 M HN 0.294 nan 8.290 nan 0.000 0.406 324 L N -0.735 120.389 121.223 -0.165 0.000 2.313 324 L HA -0.096 4.248 4.340 0.007 0.000 0.214 324 L C 2.335 179.149 176.870 -0.094 0.000 1.119 324 L CA 0.473 55.248 54.840 -0.108 0.000 0.809 324 L CB -0.362 41.656 42.059 -0.068 0.000 0.933 324 L HN 0.308 nan 8.230 nan 0.000 0.449 325 S N 0.329 115.980 115.700 -0.083 0.000 2.368 325 S HA -0.145 4.330 4.470 0.007 0.000 0.225 325 S C 1.967 176.530 174.600 -0.060 0.000 1.030 325 S CA 1.434 59.592 58.200 -0.070 0.000 0.999 325 S CB -0.542 62.620 63.200 -0.063 0.000 0.844 325 S HN 0.593 nan 8.310 nan 0.000 0.459 326 G N 0.850 109.617 108.800 -0.054 0.000 2.572 326 G HA2 0.050 4.014 3.960 0.007 0.000 0.216 326 G HA3 0.050 4.014 3.960 0.007 0.000 0.216 326 G C 1.153 176.005 174.900 -0.079 0.000 1.133 326 G CA 0.125 45.202 45.100 -0.038 0.000 0.791 326 G HN 0.442 nan 8.290 nan 0.000 0.538 327 L N 0.219 121.380 121.223 -0.103 0.000 2.509 327 L HA 0.146 4.490 4.340 0.007 0.000 0.222 327 L C 0.657 177.477 176.870 -0.084 0.000 1.123 327 L CA -0.227 54.547 54.840 -0.110 0.000 0.856 327 L CB -0.023 41.964 42.059 -0.121 0.000 0.985 327 L HN 0.031 nan 8.230 nan 0.000 0.456 328 D N 1.710 122.065 120.400 -0.075 0.000 2.401 328 D HA -0.088 4.556 4.640 0.007 0.000 0.254 328 D C 1.303 177.570 176.300 -0.055 0.000 1.192 328 D CA 0.101 54.061 54.000 -0.067 0.000 0.885 328 D CB 1.045 41.804 40.800 -0.068 0.000 1.147 328 D HN 0.369 nan 8.370 nan 0.000 0.478 329 E N 3.650 123.819 120.200 -0.051 0.000 2.333 329 E HA -0.205 4.149 4.350 0.007 0.000 0.198 329 E C 1.014 177.594 176.600 -0.033 0.000 1.007 329 E CA 0.664 57.041 56.400 -0.039 0.000 0.845 329 E CB -0.000 29.678 29.700 -0.036 0.000 0.766 329 E HN 0.440 nan 8.360 nan 0.000 0.507 330 R N 0.399 120.876 120.500 -0.038 0.000 2.280 330 R HA 0.024 4.368 4.340 0.007 0.000 0.207 330 R C 1.666 177.947 176.300 -0.031 0.000 1.043 330 R CA 1.058 57.138 56.100 -0.034 0.000 1.006 330 R CB 0.086 30.361 30.300 -0.040 0.000 0.885 330 R HN 0.357 nan 8.270 nan 0.000 0.467 331 E N -0.325 119.854 120.200 -0.034 0.000 2.290 331 E HA 0.116 4.470 4.350 0.007 0.000 0.199 331 E C -0.102 176.485 176.600 -0.021 0.000 0.912 331 E CA 0.265 56.647 56.400 -0.029 0.000 0.924 331 E CB 0.564 30.242 29.700 -0.037 0.000 0.901 331 E HN 0.176 nan 8.360 nan 0.000 0.487 332 N N 0.494 119.181 118.700 -0.022 0.000 2.454 332 N HA 0.290 5.034 4.740 0.007 0.000 0.291 332 N C -1.138 174.364 175.510 -0.013 0.000 1.079 332 N CA -0.172 52.870 53.050 -0.014 0.000 0.893 332 N CB 2.113 40.590 38.487 -0.016 0.000 1.512 332 N HN -0.016 nan 8.380 nan 0.000 0.497 333 A N 0.515 123.334 122.820 -0.002 0.000 2.483 333 A HA 0.234 4.558 4.320 0.007 0.000 0.238 333 A C 0.732 178.326 177.584 0.017 0.000 1.070 333 A CA 0.058 52.098 52.037 0.005 0.000 0.770 333 A CB -0.168 18.838 19.000 0.011 0.000 1.008 333 A HN 0.965 nan 8.150 nan 0.000 0.497 334 C N 2.001 121.313 119.300 0.021 0.000 3.727 334 C HA -0.091 4.373 4.460 0.007 0.000 0.293 334 C C -0.616 174.380 174.990 0.011 0.000 1.339 334 C CA 0.012 59.055 59.018 0.042 0.000 2.150 334 C CB -2.202 25.635 27.740 0.163 0.000 1.383 334 C HN 0.852 nan 8.230 nan 0.000 0.614 335 P HA -0.134 nan 4.420 nan 0.000 0.220 335 P C 1.308 178.538 177.300 -0.117 0.000 1.148 335 P CA 1.488 64.546 63.100 -0.070 0.000 0.803 335 P CB 0.000 31.652 31.700 -0.080 0.000 0.782 336 M N -1.838 117.679 119.600 -0.138 0.000 2.618 336 M HA 0.069 4.553 4.480 0.007 0.000 0.240 336 M C 0.584 176.777 176.300 -0.179 0.000 1.123 336 M CA 0.343 55.530 55.300 -0.187 0.000 1.060 336 M CB -1.491 31.005 32.600 -0.173 0.000 1.535 336 M HN -0.017 nan 8.290 nan 0.000 0.507 337 H N 0.661 119.667 119.070 -0.108 0.000 2.562 337 H HA 0.346 4.906 4.556 0.007 0.000 0.314 337 H C -0.560 174.685 175.328 -0.138 0.000 1.079 337 H CA -0.491 55.508 56.048 -0.082 0.000 1.349 337 H CB 1.449 31.190 29.762 -0.035 0.000 1.432 337 H HN -0.164 nan 8.280 nan 0.000 0.479 338 V N 4.755 124.652 119.914 -0.029 0.000 2.408 338 V HA 0.021 4.145 4.120 0.007 0.000 0.267 338 V C 0.403 176.453 176.094 -0.073 0.000 1.047 338 V CA -0.198 61.976 62.300 -0.210 0.000 0.937 338 V CB 0.872 32.313 31.823 -0.638 0.000 0.999 338 V HN 0.665 nan 8.190 nan 0.000 0.472 339 D N 4.345 124.714 120.400 -0.050 0.000 2.469 339 D HA 0.341 4.985 4.640 0.007 0.000 0.251 339 D C 0.405 176.761 176.300 0.093 0.000 1.173 339 D CA -0.604 53.382 54.000 -0.024 0.000 0.882 339 D CB 1.072 41.866 40.800 -0.009 0.000 1.129 339 D HN 0.217 nan 8.370 nan 0.000 0.549 340 F N 1.390 121.427 119.950 0.145 0.000 2.546 340 F HA -0.004 4.527 4.527 0.007 0.000 0.298 340 F C 2.152 177.997 175.800 0.074 0.000 1.120 340 F CA 0.359 58.429 58.000 0.116 0.000 1.456 340 F CB -0.449 38.638 39.000 0.146 0.000 1.088 340 F HN 0.276 nan 8.300 nan 0.000 0.572 341 S N -0.850 114.966 115.700 0.194 0.000 2.577 341 S HA 0.073 4.547 4.470 0.007 0.000 0.219 341 S C 0.860 175.513 174.600 0.088 0.000 0.962 341 S CA -0.547 57.727 58.200 0.122 0.000 0.921 341 S CB -0.272 62.975 63.200 0.078 0.000 0.789 341 S HN 0.190 nan 8.310 nan 0.000 0.497 342 R N 1.653 122.208 120.500 0.092 0.000 2.523 342 R HA -0.053 4.291 4.340 0.007 0.000 0.281 342 R C 1.319 177.655 176.300 0.061 0.000 0.969 342 R CA 0.309 56.448 56.100 0.065 0.000 1.093 342 R CB 0.281 30.622 30.300 0.068 0.000 0.917 342 R HN 0.099 nan 8.270 nan 0.000 0.408 343 Q N 2.738 122.563 119.800 0.042 0.000 2.046 343 Q HA -0.063 4.281 4.340 0.007 0.000 0.200 343 Q C -0.023 175.998 176.000 0.036 0.000 0.975 343 Q CA 1.799 57.625 55.803 0.037 0.000 0.836 343 Q CB 0.457 29.211 28.738 0.026 0.000 0.896 343 Q HN 0.441 nan 8.270 nan 0.000 0.428 344 K N 0.278 120.697 120.400 0.030 0.000 3.022 344 K HA 0.243 4.568 4.320 0.007 0.000 0.178 344 K C -1.031 175.584 176.600 0.025 0.000 1.089 344 K CA -0.345 55.957 56.287 0.024 0.000 0.916 344 K CB 1.251 33.759 32.500 0.014 0.000 1.159 344 K HN -0.093 nan 8.250 nan 0.000 0.592 345 V N 1.881 121.822 119.914 0.046 0.000 2.655 345 V HA -0.133 3.991 4.120 0.007 0.000 0.273 345 V C 0.865 176.982 176.094 0.040 0.000 0.957 345 V CA 0.697 63.038 62.300 0.068 0.000 1.167 345 V CB -0.707 31.187 31.823 0.118 0.000 0.923 345 V HN 0.445 nan 8.190 nan 0.000 0.462 346 S N 5.119 120.831 115.700 0.020 0.000 2.457 346 S HA 0.678 5.152 4.470 0.007 0.000 0.289 346 S C -0.490 174.123 174.600 0.021 0.000 1.163 346 S CA -0.543 57.639 58.200 -0.029 0.000 1.078 346 S CB 0.343 63.530 63.200 -0.022 0.000 0.987 346 S HN 1.114 nan 8.310 nan 0.000 0.482 347 H N -0.032 119.021 119.070 -0.028 0.000 3.003 347 H HA 0.490 5.050 4.556 0.007 0.000 0.327 347 H C -0.451 174.851 175.328 -0.043 0.000 1.353 347 H CA -0.463 55.549 56.048 -0.060 0.000 1.142 347 H CB 0.650 30.358 29.762 -0.089 0.000 1.864 347 H HN 0.309 nan 8.280 nan 0.000 0.529 348 T N -1.928 112.720 114.554 0.156 0.000 3.355 348 T HA 0.171 4.526 4.350 0.007 0.000 0.276 348 T C 0.443 175.195 174.700 0.087 0.000 1.003 348 T CA 0.100 62.267 62.100 0.112 0.000 0.943 348 T CB -0.460 68.419 68.868 0.019 0.000 1.158 348 T HN 0.628 nan 8.240 nan 0.000 0.513 349 T N 1.353 115.991 114.554 0.140 0.000 2.833 349 T HA 0.041 4.395 4.350 0.007 0.000 0.269 349 T C 0.389 174.845 174.700 -0.407 0.000 1.054 349 T CA 1.154 63.047 62.100 -0.344 0.000 1.135 349 T CB -0.381 67.995 68.868 -0.819 0.000 0.869 349 T HN 0.499 nan 8.240 nan 0.000 0.466 350 F N 1.309 121.259 119.950 -0.000 0.000 2.713 350 F HA 0.486 5.016 4.527 0.006 0.000 0.294 350 F C 1.533 177.296 175.800 -0.061 0.000 1.152 350 F CA -0.359 57.609 58.000 -0.052 0.000 1.385 350 F CB -0.464 38.507 39.000 -0.048 0.000 0.981 350 F HN 0.273 nan 8.300 nan 0.000 0.514 351 G N 0.083 108.899 108.800 0.026 0.000 2.660 351 G HA2 -0.065 3.899 3.960 0.007 0.000 0.247 351 G HA3 -0.065 3.899 3.960 0.007 0.000 0.247 351 G C -1.481 173.427 174.900 0.012 0.000 1.328 351 G CA -0.705 44.337 45.100 -0.097 0.000 0.884 351 G HN 0.547 nan 8.290 nan 0.000 0.531 352 H N -1.101 117.831 119.070 -0.230 0.000 3.079 352 H HA 0.684 5.244 4.556 0.007 0.000 0.356 352 H C 0.590 175.919 175.328 0.003 0.000 1.221 352 H CA 1.833 57.843 56.048 -0.063 0.000 1.185 352 H CB 1.345 31.113 29.762 0.009 0.000 1.882 352 H HN 2.654 nan 8.280 nan 0.000 0.543 353 G N 1.038 109.622 108.800 -0.361 0.000 2.499 353 G HA2 -0.262 3.702 3.960 0.007 0.000 0.232 353 G HA3 -0.262 3.702 3.960 0.007 0.000 0.232 353 G C 0.994 175.874 174.900 -0.032 0.000 1.251 353 G CA 0.532 45.569 45.100 -0.106 0.000 0.917 353 G HN 1.389 nan 8.290 nan 0.000 0.580 354 S N -0.778 114.946 115.700 0.040 0.000 2.561 354 S HA 0.072 4.546 4.470 0.007 0.000 0.225 354 S C 1.165 175.643 174.600 -0.203 0.000 0.977 354 S CA 1.544 59.685 58.200 -0.099 0.000 0.926 354 S CB -0.172 62.913 63.200 -0.191 0.000 0.769 354 S HN 0.724 nan 8.310 nan 0.000 0.533 355 H N 0.734 119.795 119.070 -0.016 0.000 2.487 355 H HA 0.392 4.952 4.556 0.007 0.000 0.290 355 H C 0.008 175.316 175.328 -0.034 0.000 1.081 355 H CA -0.443 55.597 56.048 -0.013 0.000 1.116 355 H CB 0.028 29.793 29.762 0.005 0.000 1.560 355 H HN 0.353 nan 8.280 nan 0.000 0.548 356 L N 1.268 122.505 121.223 0.023 0.000 2.593 356 L HA -0.120 4.224 4.340 0.007 0.000 0.287 356 L C 0.964 177.837 176.870 0.005 0.000 1.243 356 L CA 0.059 54.903 54.840 0.007 0.000 0.890 356 L CB 0.358 42.403 42.059 -0.023 0.000 1.134 356 L HN 0.358 nan 8.230 nan 0.000 0.502 357 C N 4.930 124.242 119.300 0.019 0.000 2.437 357 C HA -0.033 4.431 4.460 0.007 0.000 0.399 357 C C 1.790 176.704 174.990 -0.126 0.000 1.478 357 C CA -0.250 58.758 59.018 -0.017 0.000 1.538 357 C CB -0.910 26.854 27.740 0.040 0.000 2.506 357 C HN 0.760 nan 8.230 nan 0.000 0.603 358 L N 4.972 126.149 121.223 -0.077 0.000 2.375 358 L HA 0.164 4.509 4.340 0.007 0.000 0.215 358 L C 2.397 179.192 176.870 -0.125 0.000 1.108 358 L CA 1.213 56.006 54.840 -0.078 0.000 0.830 358 L CB -0.414 41.641 42.059 -0.007 0.000 0.959 358 L HN 0.956 nan 8.230 nan 0.000 0.457 359 G N -0.369 108.350 108.800 -0.136 0.000 3.141 359 G HA2 -0.063 3.901 3.960 0.007 0.000 0.218 359 G HA3 -0.063 3.901 3.960 0.007 0.000 0.218 359 G C 1.339 176.065 174.900 -0.290 0.000 1.170 359 G CA -0.077 44.943 45.100 -0.132 0.000 0.769 359 G HN 0.515 nan 8.290 nan 0.000 0.546 360 Q N -0.247 119.181 119.800 -0.620 0.000 2.170 360 Q HA -0.154 4.191 4.340 0.007 0.000 0.203 360 Q C 1.738 177.289 176.000 -0.748 0.000 0.976 360 Q CA 1.162 56.296 55.803 -1.115 0.000 0.858 360 Q CB -0.472 27.220 28.738 -1.744 0.000 0.907 360 Q HN 0.486 nan 8.270 nan 0.000 0.433 361 H N 0.608 119.522 119.070 -0.260 0.000 2.363 361 H HA -0.054 4.507 4.556 0.007 0.000 0.301 361 H C 2.205 177.488 175.328 -0.075 0.000 1.074 361 H CA 1.283 57.248 56.048 -0.138 0.000 1.354 361 H CB -0.263 29.442 29.762 -0.094 0.000 1.397 361 H HN 0.255 nan 8.280 nan 0.000 0.516 362 L N 1.364 122.598 121.223 0.017 0.000 2.042 362 L HA -0.092 4.253 4.340 0.007 0.000 0.210 362 L C 2.532 179.419 176.870 0.028 0.000 1.076 362 L CA 1.813 56.667 54.840 0.025 0.000 0.749 362 L CB -0.837 41.233 42.059 0.018 0.000 0.893 362 L HN 0.191 nan 8.230 nan 0.000 0.432 363 A N -0.418 122.398 122.820 -0.007 0.000 1.877 363 A HA -0.208 4.116 4.320 0.007 0.000 0.216 363 A C 2.434 180.087 177.584 0.114 0.000 1.186 363 A CA 1.789 53.866 52.037 0.068 0.000 0.620 363 A CB -0.568 18.497 19.000 0.109 0.000 0.822 363 A HN 0.496 nan 8.150 nan 0.000 0.443 364 R N -1.233 119.309 120.500 0.070 0.000 2.120 364 R HA -0.120 4.224 4.340 0.007 0.000 0.234 364 R C 2.413 178.796 176.300 0.138 0.000 1.123 364 R CA 1.453 57.626 56.100 0.122 0.000 0.975 364 R CB -0.226 30.131 30.300 0.095 0.000 0.866 364 R HN 0.464 nan 8.270 nan 0.000 0.446 365 R N 1.583 122.156 120.500 0.122 0.000 2.075 365 R HA -0.112 4.232 4.340 0.007 0.000 0.232 365 R C 1.614 178.038 176.300 0.207 0.000 1.126 365 R CA 1.701 57.885 56.100 0.140 0.000 0.963 365 R CB -0.178 30.188 30.300 0.110 0.000 0.858 365 R HN 0.241 nan 8.270 nan 0.000 0.435 366 E N -0.271 120.064 120.200 0.224 0.000 2.077 366 E HA -0.169 4.185 4.350 0.007 0.000 0.193 366 E C 1.970 178.852 176.600 0.469 0.000 0.989 366 E CA 1.627 58.261 56.400 0.390 0.000 0.800 366 E CB -0.159 29.674 29.700 0.222 0.000 0.746 366 E HN 0.380 nan 8.360 nan 0.000 0.452 367 I N 0.690 121.464 120.570 0.340 0.000 2.202 367 I HA -0.258 3.916 4.170 0.007 0.000 0.242 367 I C 2.304 178.565 176.117 0.240 0.000 1.091 367 I CA 1.014 62.512 61.300 0.330 0.000 1.368 367 I CB -0.149 38.056 38.000 0.341 0.000 1.058 367 I HN 0.083 nan 8.210 nan 0.000 0.410 368 I N -0.129 120.559 120.570 0.196 0.000 2.252 368 I HA -0.234 3.940 4.170 0.007 0.000 0.245 368 I C 2.493 178.688 176.117 0.130 0.000 1.102 368 I CA 1.036 62.418 61.300 0.137 0.000 1.385 368 I CB -0.242 37.827 38.000 0.115 0.000 1.064 368 I HN 0.009 nan 8.210 nan 0.000 0.414 369 V N 0.503 120.519 119.914 0.169 0.000 2.343 369 V HA -0.292 3.832 4.120 0.007 0.000 0.247 369 V C 2.490 178.644 176.094 0.101 0.000 1.051 369 V CA 2.432 64.822 62.300 0.151 0.000 1.036 369 V CB -0.884 31.077 31.823 0.229 0.000 0.654 369 V HN 0.476 nan 8.190 nan 0.000 0.451 370 T N 0.473 115.099 114.554 0.119 0.000 2.652 370 T HA -0.168 4.186 4.350 0.007 0.000 0.267 370 T C 1.890 176.614 174.700 0.040 0.000 1.039 370 T CA 1.743 63.868 62.100 0.042 0.000 1.153 370 T CB -0.340 68.611 68.868 0.139 0.000 0.863 370 T HN 0.292 nan 8.240 nan 0.000 0.428 371 L N 0.468 121.727 121.223 0.060 0.000 2.012 371 L HA -0.173 4.171 4.340 0.007 0.000 0.210 371 L C 2.718 179.629 176.870 0.068 0.000 1.073 371 L CA 1.610 56.478 54.840 0.047 0.000 0.748 371 L CB -0.510 41.571 42.059 0.037 0.000 0.891 371 L HN 0.250 nan 8.230 nan 0.000 0.431 372 K N -0.447 119.988 120.400 0.059 0.000 2.026 372 K HA -0.158 4.166 4.320 0.007 0.000 0.208 372 K C 2.079 178.702 176.600 0.038 0.000 1.048 372 K CA 1.199 57.515 56.287 0.048 0.000 0.929 372 K CB -0.100 32.428 32.500 0.046 0.000 0.713 372 K HN 0.235 nan 8.250 nan 0.000 0.439 373 E N 0.081 120.300 120.200 0.032 0.000 2.152 373 E HA -0.168 4.186 4.350 0.007 0.000 0.192 373 E C 1.661 178.238 176.600 -0.037 0.000 0.983 373 E CA 0.633 57.029 56.400 -0.006 0.000 0.818 373 E CB -0.151 29.543 29.700 -0.010 0.000 0.758 373 E HN 0.463 nan 8.360 nan 0.000 0.467 374 W N 1.428 122.608 121.300 -0.200 0.000 2.378 374 W HA -0.075 4.589 4.660 0.007 0.000 0.313 374 W C 1.813 178.211 176.519 -0.202 0.000 1.197 374 W CA 0.886 58.060 57.345 -0.284 0.000 1.304 374 W CB -0.386 28.837 29.460 -0.395 0.000 1.148 374 W HN 0.014 nan 8.180 nan 0.000 0.494 375 L N 0.435 121.773 121.223 0.192 0.000 2.275 375 L HA -0.199 4.146 4.340 0.007 0.000 0.215 375 L C 2.364 179.251 176.870 0.028 0.000 1.119 375 L CA 1.418 56.352 54.840 0.157 0.000 0.790 375 L CB -1.024 41.132 42.059 0.161 0.000 0.919 375 L HN -0.121 nan 8.230 nan 0.000 0.443 376 T N -0.450 114.093 114.554 -0.017 0.000 2.746 376 T HA -0.147 4.208 4.350 0.007 0.000 0.267 376 T C 1.991 176.630 174.700 -0.101 0.000 1.039 376 T CA 1.360 63.433 62.100 -0.045 0.000 1.142 376 T CB -0.028 68.813 68.868 -0.045 0.000 0.866 376 T HN 0.375 nan 8.240 nan 0.000 0.444 377 R N -0.136 120.245 120.500 -0.198 0.000 2.206 377 R HA 0.350 4.694 4.340 0.007 0.000 0.198 377 R C 0.441 176.522 176.300 -0.365 0.000 0.986 377 R CA 0.527 56.467 56.100 -0.267 0.000 1.029 377 R CB 0.519 30.619 30.300 -0.333 0.000 0.966 377 R HN 0.315 nan 8.270 nan 0.000 0.487 378 I N 2.351 122.621 120.570 -0.500 0.000 2.862 378 I HA 0.185 4.359 4.170 0.007 0.000 0.285 378 I C -1.981 174.080 176.117 -0.092 0.000 1.339 378 I CA -1.606 59.361 61.300 -0.554 0.000 1.002 378 I CB 1.982 39.199 38.000 -1.305 0.000 1.618 378 I HN -0.157 nan 8.210 nan 0.000 0.593 379 P HA -0.075 nan 4.420 nan 0.000 0.221 379 P C 0.196 177.596 177.300 0.167 0.000 1.150 379 P CA 1.222 64.402 63.100 0.133 0.000 0.800 379 P CB 0.423 32.153 31.700 0.049 0.000 0.787 380 D N -0.050 120.445 120.400 0.158 0.000 2.471 380 D HA 0.409 5.053 4.640 0.007 0.000 0.245 380 D C -0.955 175.504 176.300 0.265 0.000 1.116 380 D CA -0.724 53.333 54.000 0.095 0.000 0.853 380 D CB 0.543 41.384 40.800 0.068 0.000 1.123 380 D HN -0.076 nan 8.370 nan 0.000 0.540 381 F N 0.620 120.640 119.950 0.116 0.000 2.668 381 F HA 0.749 5.281 4.527 0.007 0.000 0.309 381 F C -0.837 175.045 175.800 0.136 0.000 1.117 381 F CA -1.040 57.093 58.000 0.221 0.000 0.951 381 F CB 0.943 40.105 39.000 0.270 0.000 1.323 381 F HN 0.124 nan 8.300 nan 0.000 0.451 382 S N 1.176 117.048 115.700 0.288 0.000 2.685 382 S HA 0.737 5.212 4.470 0.007 0.000 0.282 382 S C -1.163 173.552 174.600 0.193 0.000 1.159 382 S CA -1.018 57.255 58.200 0.121 0.000 0.833 382 S CB 1.582 64.814 63.200 0.052 0.000 1.151 382 S HN 0.710 nan 8.310 nan 0.000 0.485 383 I N 1.778 122.408 120.570 0.100 0.000 2.634 383 I HA 0.335 4.509 4.170 0.007 0.000 0.284 383 I C 1.229 177.393 176.117 0.079 0.000 1.124 383 I CA -0.262 61.092 61.300 0.090 0.000 1.417 383 I CB 0.271 38.298 38.000 0.045 0.000 1.396 383 I HN 0.981 nan 8.210 nan 0.000 0.571 384 A N 8.375 131.240 122.820 0.076 0.000 2.540 384 A HA 0.294 4.619 4.320 0.007 0.000 0.239 384 A C -2.112 175.492 177.584 0.034 0.000 1.061 384 A CA -0.742 51.325 52.037 0.050 0.000 0.758 384 A CB -0.906 18.118 19.000 0.040 0.000 0.991 384 A HN 0.511 nan 8.150 nan 0.000 0.502 385 P HA 0.245 nan 4.420 nan 0.000 0.264 385 P C 1.130 178.439 177.300 0.014 0.000 1.193 385 P CA 1.730 64.840 63.100 0.017 0.000 0.763 385 P CB 0.611 32.318 31.700 0.011 0.000 0.810 386 G N 2.010 110.818 108.800 0.013 0.000 2.267 386 G HA2 -0.256 3.708 3.960 0.007 0.000 0.257 386 G HA3 -0.256 3.708 3.960 0.007 0.000 0.257 386 G C 0.504 175.412 174.900 0.014 0.000 0.998 386 G CA 0.062 45.169 45.100 0.011 0.000 0.620 386 G HN 0.872 nan 8.290 nan 0.000 0.529 387 A N 0.403 123.234 122.820 0.019 0.000 2.511 387 A HA 0.531 4.856 4.320 0.007 0.000 0.242 387 A C 0.566 178.160 177.584 0.017 0.000 1.069 387 A CA 0.616 52.666 52.037 0.022 0.000 0.763 387 A CB 0.240 19.259 19.000 0.031 0.000 1.001 387 A HN 0.394 nan 8.150 nan 0.000 0.498 388 Q N 2.675 122.484 119.800 0.015 0.000 2.506 388 Q HA 0.256 4.600 4.340 0.007 0.000 0.242 388 Q C -0.447 175.558 176.000 0.008 0.000 1.060 388 Q CA -0.453 55.355 55.803 0.008 0.000 0.826 388 Q CB 0.781 29.522 28.738 0.006 0.000 1.169 388 Q HN 0.621 nan 8.270 nan 0.000 0.521 389 I N 2.185 122.758 120.570 0.006 0.000 2.683 389 I HA -0.029 4.146 4.170 0.007 0.000 0.286 389 I C 0.714 176.819 176.117 -0.021 0.000 1.175 389 I CA 0.578 61.888 61.300 0.015 0.000 1.429 389 I CB -0.074 37.948 38.000 0.037 0.000 1.371 389 I HN 0.343 nan 8.210 nan 0.000 0.569 390 Q N 6.087 125.909 119.800 0.036 0.000 2.337 390 Q HA 0.468 4.812 4.340 0.007 0.000 0.266 390 Q C -0.861 175.254 176.000 0.191 0.000 1.023 390 Q CA -0.629 55.201 55.803 0.045 0.000 0.829 390 Q CB 2.430 31.204 28.738 0.060 0.000 1.306 390 Q HN 0.610 nan 8.270 nan 0.000 0.449 391 H N 0.767 119.903 119.070 0.110 0.000 2.615 391 H HA 0.520 5.080 4.556 0.007 0.000 0.346 391 H C -0.462 174.951 175.328 0.141 0.000 1.200 391 H CA -1.119 55.020 56.048 0.151 0.000 1.264 391 H CB 1.582 31.514 29.762 0.284 0.000 1.699 391 H HN 0.398 nan 8.280 nan 0.000 0.567 392 K N 0.590 121.169 120.400 0.298 0.000 2.464 392 K HA 0.496 4.820 4.320 0.007 0.000 0.253 392 K C -1.125 175.628 176.600 0.256 0.000 0.933 392 K CA -0.836 55.584 56.287 0.222 0.000 0.801 392 K CB 2.723 35.317 32.500 0.156 0.000 1.271 392 K HN 0.382 nan 8.250 nan 0.000 0.430 393 S N 0.321 116.170 115.700 0.249 0.000 2.593 393 S HA 0.895 5.369 4.470 0.007 0.000 0.297 393 S C -0.296 174.444 174.600 0.233 0.000 1.112 393 S CA 0.258 58.634 58.200 0.294 0.000 1.043 393 S CB 1.381 64.786 63.200 0.342 0.000 1.054 393 S HN 0.966 nan 8.310 nan 0.000 0.516 394 G N 2.078 110.978 108.800 0.168 0.000 2.393 394 G HA2 0.205 4.169 3.960 0.007 0.000 0.264 394 G HA3 0.205 4.169 3.960 0.007 0.000 0.264 394 G C 0.233 175.077 174.900 -0.092 0.000 1.221 394 G CA -0.365 44.734 45.100 -0.001 0.000 0.912 394 G HN 0.545 nan 8.290 nan 0.000 0.483 395 I N 0.151 120.652 120.570 -0.115 0.000 2.286 395 I HA 0.016 4.190 4.170 0.007 0.000 0.248 395 I C 0.811 176.833 176.117 -0.158 0.000 1.115 395 I CA 1.491 62.640 61.300 -0.251 0.000 1.392 395 I CB -0.647 37.070 38.000 -0.472 0.000 1.065 395 I HN 0.009 nan 8.210 nan 0.000 0.418 396 V N 0.878 120.763 119.914 -0.049 0.000 2.444 396 V HA 0.282 4.406 4.120 0.007 0.000 0.294 396 V C 0.184 176.309 176.094 0.052 0.000 1.022 396 V CA -0.555 61.737 62.300 -0.012 0.000 0.850 396 V CB 1.748 33.587 31.823 0.028 0.000 0.992 396 V HN 0.089 nan 8.190 nan 0.000 0.426 397 S N 2.480 118.224 115.700 0.073 0.000 2.632 397 S HA 0.840 5.314 4.470 0.007 0.000 0.271 397 S C 0.446 175.216 174.600 0.283 0.000 1.260 397 S CA 0.078 58.394 58.200 0.194 0.000 1.010 397 S CB 1.648 64.948 63.200 0.167 0.000 0.965 397 S HN 1.132 nan 8.310 nan 0.000 0.534 398 G N -0.159 108.758 108.800 0.196 0.000 2.788 398 G HA2 0.592 4.556 3.960 0.007 0.000 0.293 398 G HA3 0.592 4.556 3.960 0.007 0.000 0.293 398 G C -1.746 172.979 174.900 -0.291 0.000 1.392 398 G CA -0.496 44.525 45.100 -0.132 0.000 0.810 398 G HN 0.612 nan 8.290 nan 0.000 0.508 399 V N 0.525 120.174 119.914 -0.442 0.000 2.459 399 V HA 0.282 4.406 4.120 0.007 0.000 0.295 399 V C 1.147 177.204 176.094 -0.061 0.000 1.029 399 V CA -0.300 61.851 62.300 -0.248 0.000 0.874 399 V CB 1.516 33.095 31.823 -0.406 0.000 0.985 399 V HN 0.858 nan 8.190 nan 0.000 0.438 400 Q N 3.974 123.798 119.800 0.039 0.000 2.079 400 Q HA 0.190 4.535 4.340 0.007 0.000 0.200 400 Q C 0.487 176.507 176.000 0.034 0.000 0.974 400 Q CA 1.602 57.429 55.803 0.041 0.000 0.840 400 Q CB 0.235 29.011 28.738 0.062 0.000 0.898 400 Q HN 0.987 nan 8.270 nan 0.000 0.430 401 A N -0.711 122.136 122.820 0.044 0.000 2.594 401 A HA 0.565 4.889 4.320 0.007 0.000 0.296 401 A C -2.108 175.515 177.584 0.065 0.000 1.061 401 A CA -0.639 51.429 52.037 0.052 0.000 0.689 401 A CB 1.159 20.189 19.000 0.051 0.000 1.280 401 A HN 0.164 nan 8.150 nan 0.000 0.406 402 L N 2.940 124.217 121.223 0.091 0.000 2.490 402 L HA 0.531 4.875 4.340 0.007 0.000 0.256 402 L C -2.659 174.294 176.870 0.138 0.000 1.089 402 L CA -1.548 53.353 54.840 0.101 0.000 0.916 402 L CB 1.826 43.946 42.059 0.102 0.000 1.188 402 L HN 0.455 nan 8.230 nan 0.000 0.476 403 P HA 0.275 nan 4.420 nan 0.000 0.282 403 P C -0.983 176.402 177.300 0.142 0.000 1.274 403 P CA -0.024 63.145 63.100 0.116 0.000 0.770 403 P CB 1.087 32.832 31.700 0.074 0.000 0.867 404 L N 3.907 125.255 121.223 0.209 0.000 2.330 404 L HA 0.724 5.068 4.340 0.007 0.000 0.271 404 L C 0.470 177.490 176.870 0.250 0.000 1.013 404 L CA -1.194 53.830 54.840 0.308 0.000 0.816 404 L CB 2.169 44.511 42.059 0.471 0.000 1.287 404 L HN 0.223 nan 8.230 nan 0.000 0.435 405 V N -1.237 118.849 119.914 0.288 0.000 3.078 405 V HA 0.810 4.934 4.120 0.007 0.000 0.311 405 V C -1.658 174.647 176.094 0.352 0.000 1.138 405 V CA -0.636 61.700 62.300 0.060 0.000 1.007 405 V CB 1.796 33.618 31.823 -0.002 0.000 1.045 405 V HN 0.983 nan 8.190 nan 0.000 0.432 406 W N 0.530 121.902 121.300 0.120 0.000 3.059 406 W HA 0.737 5.401 4.660 0.006 0.000 0.329 406 W C -1.789 174.769 176.519 0.065 0.000 1.246 406 W CA -0.645 56.770 57.345 0.118 0.000 1.190 406 W CB 0.859 30.416 29.460 0.161 0.000 1.423 406 W HN 0.711 nan 8.180 nan 0.000 0.571 407 D N 1.941 122.522 120.400 0.303 0.000 2.280 407 D HA 0.377 5.021 4.640 0.007 0.000 0.243 407 D C -1.463 174.989 176.300 0.253 0.000 1.129 407 D CA -2.518 51.578 54.000 0.160 0.000 0.848 407 D CB 2.035 42.906 40.800 0.118 0.000 1.107 407 D HN 0.069 nan 8.370 nan 0.000 0.471 408 P HA -0.123 nan 4.420 nan 0.000 0.218 408 P C 0.898 178.273 177.300 0.127 0.000 1.146 408 P CA 1.247 64.463 63.100 0.194 0.000 0.813 408 P CB 0.183 31.939 31.700 0.094 0.000 0.778 409 A N -0.475 122.400 122.820 0.091 0.000 2.019 409 A HA -0.144 4.180 4.320 0.007 0.000 0.219 409 A C 2.044 179.666 177.584 0.062 0.000 1.164 409 A CA 2.111 54.185 52.037 0.062 0.000 0.644 409 A CB -1.719 17.309 19.000 0.046 0.000 0.805 409 A HN 0.355 nan 8.150 nan 0.000 0.449 410 T N -2.254 112.352 114.554 0.088 0.000 3.129 410 T HA 0.136 4.490 4.350 0.007 0.000 0.251 410 T C 0.912 175.637 174.700 0.042 0.000 1.117 410 T CA 0.722 62.863 62.100 0.068 0.000 1.034 410 T CB -0.933 67.987 68.868 0.086 0.000 0.968 410 T HN 0.553 nan 8.240 nan 0.000 0.526 411 T N -0.092 114.488 114.554 0.043 0.000 2.847 411 T HA 0.601 4.955 4.350 0.007 0.000 0.279 411 T C -0.555 174.126 174.700 -0.033 0.000 0.984 411 T CA -0.831 61.253 62.100 -0.026 0.000 0.988 411 T CB 1.446 70.292 68.868 -0.036 0.000 1.040 411 T HN 0.143 nan 8.240 nan 0.000 0.528 412 K N 0.617 120.974 120.400 -0.072 0.000 2.545 412 K HA 0.651 4.975 4.320 0.007 0.000 0.252 412 K C -0.741 175.817 176.600 -0.070 0.000 0.948 412 K CA -0.589 55.664 56.287 -0.056 0.000 0.827 412 K CB 1.291 33.762 32.500 -0.049 0.000 1.128 412 K HN 0.931 nan 8.250 nan 0.000 0.429 413 A N 3.336 126.127 122.820 -0.047 0.000 2.362 413 A HA 0.697 5.021 4.320 0.007 0.000 0.276 413 A C -0.683 176.878 177.584 -0.039 0.000 1.153 413 A CA -0.297 51.711 52.037 -0.048 0.000 0.813 413 A CB 0.517 19.499 19.000 -0.031 0.000 1.081 413 A HN 0.552 nan 8.150 nan 0.000 0.507 414 V N 0.000 119.888 119.914 -0.044 0.000 2.409 414 V HA 0.000 4.124 4.120 0.007 0.000 0.244 414 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 414 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556